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 2e2l_1_C DATA FIRST_RESID 13 DATA SEQUENCE GFLVAAIQFP VPIVNSRKDI DHNIESIIRT LHATKAGYPG VELIIFPEYS DATA SEQUENCE TQGLNTAKWL SEEFLLDVPG KETELYAKAC KEAKVYGVFS IMERNPDSNK DATA SEQUENCE NPYNTAIIID PQGEIILKYR KLFPWNPIEP WYPGDLGMPV CEGPGGSKLA DATA SEQUENCE VCISHDGMIP ELAREAAYKG CNVYIRISGY STQVNDQWIL TNRSNAWHNL DATA SEQUENCE MYTVSVNLAG XXXXXYYFGE GQICNFDGTT LVQGHRNPWE IVTGEIYPKM DATA SEQUENCE ADNARLSWGL ENNIYNLGHR GYVAKPGGEH DAGLTYIKDL AAGKYKLPWE DATA SEQUENCE DHMKIKDGSI YGYPTTGGRF GK 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 13 G C 0.000 174.910 174.900 0.016 0.000 0.946 13 G CA 0.000 45.101 45.100 0.001 0.000 0.502 14 F N -1.529 118.238 119.950 -0.304 0.000 2.662 14 F HA 0.857 5.383 4.527 -0.001 0.000 0.312 14 F C -1.563 174.078 175.800 -0.264 0.000 1.113 14 F CA -1.444 56.422 58.000 -0.225 0.000 0.951 14 F CB 1.723 40.616 39.000 -0.178 0.000 1.344 14 F HN 0.581 nan 8.300 nan 0.000 0.462 15 L N 2.925 124.111 121.223 -0.063 0.000 2.289 15 L HA 0.774 5.113 4.340 -0.002 0.000 0.285 15 L C -1.101 175.747 176.870 -0.036 0.000 1.049 15 L CA -0.665 54.079 54.840 -0.160 0.000 0.804 15 L CB 1.412 43.428 42.059 -0.071 0.000 1.195 15 L HN 0.761 nan 8.230 nan 0.000 0.428 16 V N 5.106 124.906 119.914 -0.191 0.000 2.769 16 V HA 0.942 5.061 4.120 -0.002 0.000 0.312 16 V C -0.511 175.476 176.094 -0.178 0.000 1.058 16 V CA -0.066 62.179 62.300 -0.092 0.000 0.952 16 V CB 1.822 33.583 31.823 -0.104 0.000 1.019 16 V HN 1.021 nan 8.190 nan 0.000 0.445 17 A N 4.702 127.422 122.820 -0.168 0.000 2.359 17 A HA 0.928 5.246 4.320 -0.002 0.000 0.303 17 A C -0.521 176.939 177.584 -0.208 0.000 1.066 17 A CA -0.114 51.786 52.037 -0.228 0.000 0.730 17 A CB 1.584 20.430 19.000 -0.258 0.000 1.211 17 A HN 1.754 nan 8.150 nan 0.000 0.439 18 A N 2.660 125.378 122.820 -0.170 0.000 2.291 18 A HA 0.676 4.995 4.320 -0.002 0.000 0.311 18 A C -0.834 176.683 177.584 -0.111 0.000 1.224 18 A CA -0.323 51.625 52.037 -0.148 0.000 0.821 18 A CB 0.022 18.982 19.000 -0.068 0.000 1.172 18 A HN 0.657 nan 8.150 nan 0.000 0.494 19 I N 1.808 122.268 120.570 -0.184 0.000 2.312 19 I HA 0.143 4.312 4.170 -0.002 0.000 0.291 19 I C 0.711 176.857 176.117 0.049 0.000 1.031 19 I CA 0.394 61.661 61.300 -0.056 0.000 1.293 19 I CB 1.396 39.323 38.000 -0.121 0.000 1.403 19 I HN 0.652 nan 8.210 nan 0.000 0.484 20 Q N 5.738 125.588 119.800 0.084 0.000 3.004 20 Q HA 0.119 4.458 4.340 -0.002 0.000 0.256 20 Q C -0.497 175.502 176.000 -0.001 0.000 1.387 20 Q CA -0.241 55.602 55.803 0.066 0.000 0.962 20 Q CB -0.130 28.647 28.738 0.065 0.000 1.676 20 Q HN 0.487 nan 8.270 nan 0.000 0.568 21 F N 4.153 124.039 119.950 -0.107 0.000 2.529 21 F HA 0.151 4.677 4.527 -0.002 0.000 0.365 21 F C -1.989 173.625 175.800 -0.310 0.000 1.102 21 F CA -2.232 55.622 58.000 -0.244 0.000 1.271 21 F CB 0.766 39.778 39.000 0.020 0.000 1.120 21 F HN 0.266 nan 8.300 nan 0.000 0.579 22 P HA 0.139 nan 4.420 nan 0.000 0.295 22 P C -0.821 176.141 177.300 -0.563 0.000 1.354 22 P CA -0.139 62.532 63.100 -0.716 0.000 0.814 22 P CB 1.492 32.709 31.700 -0.805 0.000 0.935 23 V N 7.250 127.130 119.914 -0.057 0.000 2.498 23 V HA 0.322 4.441 4.120 -0.002 0.000 0.279 23 V C -1.785 174.357 176.094 0.079 0.000 1.048 23 V CA -1.919 60.462 62.300 0.135 0.000 0.967 23 V CB 1.122 33.084 31.823 0.231 0.000 0.988 23 V HN 0.518 nan 8.190 nan 0.000 0.473 24 P HA 0.354 nan 4.420 nan 0.000 0.306 24 P C -0.319 176.992 177.300 0.018 0.000 1.309 24 P CA -0.758 62.404 63.100 0.104 0.000 0.759 24 P CB 0.708 32.500 31.700 0.152 0.000 1.314 25 I N 0.044 120.610 120.570 -0.007 0.000 2.533 25 I HA 0.083 4.252 4.170 -0.002 0.000 0.284 25 I C -0.820 175.331 176.117 0.056 0.000 1.109 25 I CA -0.098 61.200 61.300 -0.004 0.000 1.412 25 I CB 0.183 38.170 38.000 -0.020 0.000 1.396 25 I HN -0.118 nan 8.210 nan 0.000 0.543 26 V N 8.440 128.416 119.914 0.104 0.000 2.384 26 V HA 0.341 4.460 4.120 -0.002 0.000 0.287 26 V C 0.368 176.632 176.094 0.284 0.000 1.020 26 V CA -0.543 61.853 62.300 0.161 0.000 0.850 26 V CB 1.180 33.120 31.823 0.195 0.000 0.987 26 V HN 0.778 nan 8.190 nan 0.000 0.436 27 N N 2.023 120.855 118.700 0.219 0.000 2.257 27 N HA 0.126 4.865 4.740 -0.002 0.000 0.200 27 N C 0.424 176.139 175.510 0.341 0.000 1.163 27 N CA 0.442 53.667 53.050 0.292 0.000 0.891 27 N CB 1.268 39.836 38.487 0.136 0.000 1.067 27 N HN 0.777 nan 8.380 nan 0.000 0.497 28 S N -1.050 114.701 115.700 0.085 0.000 2.672 28 S HA 0.420 4.889 4.470 -0.002 0.000 0.271 28 S C 0.501 174.920 174.600 -0.300 0.000 1.171 28 S CA -0.647 57.531 58.200 -0.036 0.000 0.817 28 S CB 2.581 65.801 63.200 0.033 0.000 1.150 28 S HN -0.107 nan 8.310 nan 0.000 0.478 29 R N 1.275 121.652 120.500 -0.206 0.000 2.120 29 R HA 0.088 4.427 4.340 -0.002 0.000 0.234 29 R C 1.970 178.205 176.300 -0.108 0.000 1.123 29 R CA 2.124 58.112 56.100 -0.187 0.000 0.975 29 R CB -0.782 29.462 30.300 -0.092 0.000 0.866 29 R HN 0.755 nan 8.270 nan 0.000 0.446 30 K N -0.113 120.252 120.400 -0.059 0.000 2.097 30 K HA -0.148 4.171 4.320 -0.002 0.000 0.206 30 K C 0.989 177.593 176.600 0.007 0.000 1.049 30 K CA 1.924 58.202 56.287 -0.016 0.000 0.933 30 K CB -0.081 32.419 32.500 -0.001 0.000 0.717 30 K HN 0.189 nan 8.250 nan 0.000 0.442 31 D N 0.628 121.014 120.400 -0.022 0.000 2.144 31 D HA -0.109 4.530 4.640 -0.002 0.000 0.200 31 D C 1.901 178.229 176.300 0.046 0.000 0.978 31 D CA 0.966 54.973 54.000 0.011 0.000 0.833 31 D CB -0.064 40.728 40.800 -0.012 0.000 0.961 31 D HN 0.298 nan 8.370 nan 0.000 0.470 32 I N 1.256 121.794 120.570 -0.053 0.000 2.226 32 I HA -0.235 3.934 4.170 -0.002 0.000 0.245 32 I C 1.852 177.967 176.117 -0.002 0.000 1.100 32 I CA 1.027 62.300 61.300 -0.044 0.000 1.374 32 I CB -0.148 37.765 38.000 -0.144 0.000 1.057 32 I HN -0.126 nan 8.210 nan 0.000 0.413 33 D N -0.196 120.197 120.400 -0.012 0.000 2.117 33 D HA -0.237 4.402 4.640 -0.002 0.000 0.197 33 D C 2.032 178.356 176.300 0.040 0.000 0.987 33 D CA 1.270 55.261 54.000 -0.014 0.000 0.829 33 D CB -0.511 40.279 40.800 -0.017 0.000 0.961 33 D HN 0.435 nan 8.370 nan 0.000 0.460 34 H N 1.297 120.375 119.070 0.013 0.000 2.352 34 H HA -0.096 4.459 4.556 -0.002 0.000 0.299 34 H C 1.559 176.954 175.328 0.111 0.000 1.097 34 H CA 1.308 57.392 56.048 0.060 0.000 1.311 34 H CB 0.265 30.068 29.762 0.069 0.000 1.377 34 H HN 0.045 nan 8.280 nan 0.000 0.504 35 N N 0.799 119.639 118.700 0.234 0.000 2.120 35 N HA -0.121 4.617 4.740 -0.002 0.000 0.188 35 N C 2.358 177.935 175.510 0.111 0.000 1.024 35 N CA 1.146 54.343 53.050 0.245 0.000 0.852 35 N CB -0.390 38.241 38.487 0.240 0.000 1.003 35 N HN 0.429 nan 8.380 nan 0.000 0.424 36 I N 1.488 122.074 120.570 0.027 0.000 2.163 36 I HA -0.221 3.948 4.170 -0.002 0.000 0.243 36 I C 2.120 178.218 176.117 -0.032 0.000 1.085 36 I CA 1.144 62.411 61.300 -0.056 0.000 1.347 36 I CB -0.117 37.721 38.000 -0.269 0.000 1.044 36 I HN 0.011 nan 8.210 nan 0.000 0.408 37 E N 0.128 120.301 120.200 -0.046 0.000 2.106 37 E HA -0.183 4.166 4.350 -0.002 0.000 0.192 37 E C 2.300 178.912 176.600 0.021 0.000 0.984 37 E CA 1.297 57.677 56.400 -0.033 0.000 0.806 37 E CB -0.444 29.213 29.700 -0.071 0.000 0.750 37 E HN 0.341 nan 8.360 nan 0.000 0.458 38 S N 0.344 116.065 115.700 0.036 0.000 2.368 38 S HA -0.108 4.361 4.470 -0.002 0.000 0.225 38 S C 2.085 176.883 174.600 0.330 0.000 1.030 38 S CA 0.843 59.178 58.200 0.225 0.000 0.999 38 S CB -0.178 63.263 63.200 0.401 0.000 0.844 38 S HN 0.174 nan 8.310 nan 0.000 0.459 39 I N 0.955 121.597 120.570 0.119 0.000 2.179 39 I HA -0.154 4.015 4.170 -0.002 0.000 0.242 39 I C 2.191 178.266 176.117 -0.069 0.000 1.088 39 I CA 1.228 62.388 61.300 -0.234 0.000 1.357 39 I CB -0.335 37.261 38.000 -0.673 0.000 1.051 39 I HN 0.330 nan 8.210 nan 0.000 0.409 40 I N 0.162 120.767 120.570 0.058 0.000 2.179 40 I HA -0.317 3.852 4.170 -0.002 0.000 0.242 40 I C 2.802 179.040 176.117 0.202 0.000 1.088 40 I CA 1.269 62.637 61.300 0.115 0.000 1.357 40 I CB -0.439 37.632 38.000 0.119 0.000 1.051 40 I HN 0.186 nan 8.210 nan 0.000 0.409 41 R N 0.523 121.152 120.500 0.214 0.000 2.083 41 R HA -0.188 4.151 4.340 -0.002 0.000 0.237 41 R C 2.261 178.717 176.300 0.259 0.000 1.137 41 R CA 2.332 58.568 56.100 0.227 0.000 0.951 41 R CB -0.411 29.983 30.300 0.156 0.000 0.851 41 R HN 0.311 nan 8.270 nan 0.000 0.434 42 T N 1.700 116.458 114.554 0.339 0.000 2.788 42 T HA -0.151 4.198 4.350 -0.002 0.000 0.268 42 T C 1.780 176.726 174.700 0.410 0.000 1.044 42 T CA 1.233 63.596 62.100 0.439 0.000 1.139 42 T CB -0.181 69.156 68.868 0.781 0.000 0.867 42 T HN 0.225 nan 8.240 nan 0.000 0.454 43 L N 0.300 121.774 121.223 0.418 0.000 2.046 43 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 43 L C 2.666 179.608 176.870 0.120 0.000 1.077 43 L CA 1.635 56.653 54.840 0.296 0.000 0.747 43 L CB -0.311 41.894 42.059 0.242 0.000 0.896 43 L HN 0.305 nan 8.230 nan 0.000 0.432 44 H N -0.570 118.617 119.070 0.195 0.000 2.389 44 H HA -0.017 4.538 4.556 -0.002 0.000 0.299 44 H C 2.190 177.586 175.328 0.113 0.000 1.081 44 H CA 1.291 57.418 56.048 0.131 0.000 1.345 44 H CB -0.206 29.615 29.762 0.097 0.000 1.393 44 H HN 0.535 nan 8.280 nan 0.000 0.520 45 A N 0.445 123.405 122.820 0.234 0.000 1.929 45 A HA -0.112 4.207 4.320 -0.002 0.000 0.216 45 A C 2.554 180.223 177.584 0.142 0.000 1.176 45 A CA 1.783 53.909 52.037 0.148 0.000 0.628 45 A CB -0.663 18.401 19.000 0.108 0.000 0.816 45 A HN 0.364 nan 8.150 nan 0.000 0.444 46 T N -0.253 114.416 114.554 0.193 0.000 2.821 46 T HA -0.096 4.253 4.350 -0.002 0.000 0.267 46 T C 2.014 176.862 174.700 0.247 0.000 1.046 46 T CA 1.697 63.944 62.100 0.245 0.000 1.139 46 T CB -0.120 68.879 68.868 0.218 0.000 0.871 46 T HN 0.471 nan 8.240 nan 0.000 0.454 47 K N 1.979 122.489 120.400 0.183 0.000 2.097 47 K HA 0.174 4.493 4.320 -0.002 0.000 0.205 47 K C 2.211 178.889 176.600 0.130 0.000 1.050 47 K CA 1.253 57.636 56.287 0.159 0.000 0.938 47 K CB -0.712 31.872 32.500 0.141 0.000 0.718 47 K HN 0.246 nan 8.250 nan 0.000 0.442 48 A N -0.183 122.703 122.820 0.111 0.000 1.930 48 A HA 0.033 4.352 4.320 -0.002 0.000 0.217 48 A C 2.370 179.955 177.584 0.002 0.000 1.175 48 A CA 1.699 53.771 52.037 0.059 0.000 0.627 48 A CB -1.101 17.931 19.000 0.055 0.000 0.815 48 A HN 0.459 nan 8.150 nan 0.000 0.443 49 G N -2.050 106.729 108.800 -0.035 0.000 2.408 49 G HA2 0.102 4.061 3.960 -0.002 0.000 0.215 49 G HA3 0.102 4.061 3.960 -0.002 0.000 0.215 49 G C 0.302 174.975 174.900 -0.379 0.000 1.156 49 G CA 0.449 45.411 45.100 -0.229 0.000 0.793 49 G HN 0.474 nan 8.290 nan 0.000 0.535 50 Y N 1.085 121.405 120.300 0.033 0.000 2.919 50 Y HA 0.323 4.871 4.550 -0.002 0.000 0.341 50 Y C -1.494 174.427 175.900 0.034 0.000 1.045 50 Y CA -2.546 55.570 58.100 0.028 0.000 1.218 50 Y CB 1.905 40.379 38.460 0.023 0.000 1.137 50 Y HN 0.037 nan 8.280 nan 0.000 0.577 51 P HA -0.137 nan 4.420 nan 0.000 0.219 51 P C 1.420 178.781 177.300 0.101 0.000 1.146 51 P CA 1.489 64.645 63.100 0.095 0.000 0.808 51 P CB 0.387 32.122 31.700 0.059 0.000 0.779 52 G N -0.135 108.733 108.800 0.114 0.000 2.880 52 G HA2 0.005 3.964 3.960 -0.002 0.000 0.209 52 G HA3 0.005 3.964 3.960 -0.002 0.000 0.209 52 G C 0.466 175.425 174.900 0.098 0.000 1.157 52 G CA -0.092 45.065 45.100 0.095 0.000 0.779 52 G HN 0.261 nan 8.290 nan 0.000 0.539 53 V N 0.657 120.639 119.914 0.114 0.000 2.673 53 V HA 0.142 4.261 4.120 -0.002 0.000 0.303 53 V C 0.734 176.890 176.094 0.103 0.000 1.046 53 V CA 0.631 62.985 62.300 0.090 0.000 1.126 53 V CB 1.133 32.997 31.823 0.067 0.000 0.934 53 V HN 0.516 nan 8.190 nan 0.000 0.487 54 E N 4.411 124.688 120.200 0.128 0.000 2.541 54 E HA 0.240 4.589 4.350 -0.002 0.000 0.219 54 E C -0.777 175.895 176.600 0.121 0.000 0.922 54 E CA -0.242 56.235 56.400 0.128 0.000 1.095 54 E CB 1.182 30.938 29.700 0.093 0.000 1.112 54 E HN 0.439 nan 8.360 nan 0.000 0.516 55 L N 1.609 122.887 121.223 0.090 0.000 2.441 55 L HA 0.463 4.802 4.340 -0.002 0.000 0.270 55 L C -1.626 175.228 176.870 -0.028 0.000 0.973 55 L CA -0.476 54.383 54.840 0.032 0.000 0.842 55 L CB 1.374 43.433 42.059 0.000 0.000 1.239 55 L HN -0.106 nan 8.230 nan 0.000 0.406 56 I N 6.102 126.622 120.570 -0.084 0.000 2.378 56 I HA 0.482 4.651 4.170 -0.002 0.000 0.291 56 I C -0.621 175.287 176.117 -0.349 0.000 0.992 56 I CA -0.460 60.714 61.300 -0.210 0.000 1.154 56 I CB 1.748 39.654 38.000 -0.156 0.000 1.315 56 I HN 0.474 nan 8.210 nan 0.000 0.448 57 I N 6.029 126.333 120.570 -0.444 0.000 2.436 57 I HA 0.406 4.575 4.170 -0.002 0.000 0.289 57 I C -0.907 174.881 176.117 -0.547 0.000 1.010 57 I CA -0.408 60.653 61.300 -0.398 0.000 1.098 57 I CB 1.429 39.296 38.000 -0.222 0.000 1.266 57 I HN 0.313 nan 8.210 nan 0.000 0.434 58 F N 6.592 126.378 119.950 -0.274 0.000 2.458 58 F HA 0.563 5.089 4.527 -0.001 0.000 0.330 58 F C -2.181 173.535 175.800 -0.140 0.000 1.082 58 F CA -2.285 55.592 58.000 -0.206 0.000 0.995 58 F CB 1.175 39.989 39.000 -0.311 0.000 1.170 58 F HN 0.200 nan 8.300 nan 0.000 0.478 59 P HA 0.079 nan 4.420 nan 0.000 0.276 59 P C -0.782 176.552 177.300 0.057 0.000 1.261 59 P CA -0.699 62.450 63.100 0.082 0.000 0.800 59 P CB 0.533 32.302 31.700 0.115 0.000 1.066 60 E N 0.507 120.721 120.200 0.024 0.000 2.452 60 E HA -0.117 4.232 4.350 -0.002 0.000 0.261 60 E C -0.485 176.133 176.600 0.030 0.000 0.987 60 E CA 0.162 56.510 56.400 -0.086 0.000 0.926 60 E CB -0.181 29.427 29.700 -0.153 0.000 0.934 60 E HN 0.405 nan 8.360 nan 0.000 0.452 61 Y N 0.685 121.015 120.300 0.049 0.000 4.841 61 Y HA -0.317 4.232 4.550 -0.002 0.000 0.242 61 Y C 1.683 177.641 175.900 0.097 0.000 1.002 61 Y CA 1.020 59.171 58.100 0.084 0.000 2.011 61 Y CB -2.469 36.051 38.460 0.100 0.000 1.554 61 Y HN 0.611 nan 8.280 nan 0.000 0.618 62 S N -2.684 113.115 115.700 0.166 0.000 2.428 62 S HA -0.135 4.334 4.470 -0.002 0.000 0.230 62 S C 1.718 176.346 174.600 0.045 0.000 1.014 62 S CA 1.403 59.655 58.200 0.086 0.000 0.957 62 S CB -0.276 62.812 63.200 -0.185 0.000 0.784 62 S HN 0.520 nan 8.310 nan 0.000 0.499 63 T N 1.661 116.258 114.554 0.072 0.000 2.937 63 T HA 0.094 4.443 4.350 -0.002 0.000 0.260 63 T C 1.656 176.436 174.700 0.135 0.000 1.051 63 T CA 1.130 63.292 62.100 0.103 0.000 1.141 63 T CB -0.155 68.788 68.868 0.125 0.000 0.879 63 T HN 0.489 nan 8.240 nan 0.000 0.459 64 Q N -0.577 119.341 119.800 0.197 0.000 2.211 64 Q HA 0.434 4.773 4.340 -0.002 0.000 0.242 64 Q C 1.010 177.198 176.000 0.313 0.000 0.825 64 Q CA 0.118 56.059 55.803 0.230 0.000 0.951 64 Q CB 1.414 30.320 28.738 0.280 0.000 1.130 64 Q HN 0.508 nan 8.270 nan 0.000 0.496 65 G N 1.018 110.002 108.800 0.307 0.000 2.645 65 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.239 65 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.239 65 G C -0.608 174.364 174.900 0.120 0.000 1.331 65 G CA -0.447 44.776 45.100 0.206 0.000 0.890 65 G HN 0.129 nan 8.290 nan 0.000 0.572 66 L N 0.699 121.865 121.223 -0.095 0.000 2.913 66 L HA 0.377 4.716 4.340 -0.002 0.000 0.283 66 L C 0.406 177.033 176.870 -0.406 0.000 1.336 66 L CA -0.430 54.210 54.840 -0.334 0.000 0.815 66 L CB 1.070 42.741 42.059 -0.648 0.000 1.188 66 L HN 0.545 nan 8.230 nan 0.000 0.551 67 N N 0.854 119.439 118.700 -0.192 0.000 2.605 67 N HA -0.006 4.733 4.740 -0.002 0.000 0.258 67 N C 1.412 176.529 175.510 -0.655 0.000 1.156 67 N CA 0.460 53.331 53.050 -0.297 0.000 1.008 67 N CB 0.915 39.354 38.487 -0.080 0.000 1.354 67 N HN 0.500 nan 8.380 nan 0.000 0.509 68 T N -0.096 113.863 114.554 -0.992 0.000 2.881 68 T HA -0.120 4.229 4.350 -0.002 0.000 0.270 68 T C 1.633 175.926 174.700 -0.678 0.000 1.068 68 T CA 1.095 62.313 62.100 -1.469 0.000 1.131 68 T CB -0.062 68.223 68.868 -0.972 0.000 0.871 68 T HN 0.328 nan 8.240 nan 0.000 0.479 69 A N 1.198 123.765 122.820 -0.422 0.000 2.119 69 A HA 0.137 4.456 4.320 -0.002 0.000 0.216 69 A C 2.257 179.717 177.584 -0.207 0.000 1.152 69 A CA 0.621 52.516 52.037 -0.237 0.000 0.708 69 A CB -0.084 18.799 19.000 -0.195 0.000 0.805 69 A HN 0.437 nan 8.150 nan 0.000 0.460 70 K N -1.529 118.669 120.400 -0.336 0.000 2.502 70 K HA 0.032 4.351 4.320 -0.002 0.000 0.211 70 K C 1.254 177.600 176.600 -0.423 0.000 1.259 70 K CA 0.353 56.319 56.287 -0.536 0.000 0.983 70 K CB 0.021 31.841 32.500 -1.133 0.000 1.054 70 K HN 0.768 nan 8.250 nan 0.000 0.572 71 W N 1.280 122.393 121.300 -0.310 0.000 2.721 71 W HA 0.073 4.732 4.660 -0.002 0.000 0.245 71 W C 0.772 177.390 176.519 0.166 0.000 1.276 71 W CA 0.055 57.425 57.345 0.042 0.000 1.342 71 W CB -1.170 28.427 29.460 0.229 0.000 1.135 71 W HN -0.121 nan 8.180 nan 0.000 0.654 72 L N 1.739 123.149 121.223 0.312 0.000 2.616 72 L HA 0.119 4.457 4.340 -0.002 0.000 0.229 72 L C 1.506 178.449 176.870 0.121 0.000 1.110 72 L CA 0.325 55.233 54.840 0.113 0.000 0.884 72 L CB -0.431 41.648 42.059 0.034 0.000 1.115 72 L HN -0.090 nan 8.230 nan 0.000 0.481 73 S N -1.170 114.612 115.700 0.136 0.000 2.603 73 S HA 0.095 4.564 4.470 -0.002 0.000 0.268 73 S C 1.072 175.785 174.600 0.188 0.000 1.317 73 S CA -0.684 57.594 58.200 0.130 0.000 1.012 73 S CB 1.175 64.433 63.200 0.097 0.000 0.926 73 S HN 0.075 nan 8.310 nan 0.000 0.539 74 E N 1.091 121.377 120.200 0.144 0.000 2.153 74 E HA -0.186 4.162 4.350 -0.002 0.000 0.194 74 E C 1.799 178.497 176.600 0.162 0.000 0.988 74 E CA 1.306 57.783 56.400 0.128 0.000 0.811 74 E CB -0.362 29.389 29.700 0.083 0.000 0.746 74 E HN 0.946 nan 8.360 nan 0.000 0.466 75 E N -0.282 120.045 120.200 0.212 0.000 2.110 75 E HA -0.164 4.185 4.350 -0.002 0.000 0.193 75 E C 1.155 177.893 176.600 0.229 0.000 0.988 75 E CA 0.717 57.247 56.400 0.216 0.000 0.804 75 E CB -0.039 29.824 29.700 0.272 0.000 0.745 75 E HN 0.134 nan 8.360 nan 0.000 0.458 76 F N 0.462 120.477 119.950 0.110 0.000 2.797 76 F HA 0.252 4.778 4.527 -0.002 0.000 0.302 76 F C 0.505 176.390 175.800 0.142 0.000 1.130 76 F CA 0.289 58.376 58.000 0.145 0.000 1.387 76 F CB 0.325 39.451 39.000 0.211 0.000 1.107 76 F HN -0.084 nan 8.300 nan 0.000 0.577 77 L N 0.365 121.732 121.223 0.239 0.000 2.334 77 L HA 0.568 4.907 4.340 -0.002 0.000 0.272 77 L C -0.478 176.438 176.870 0.076 0.000 1.020 77 L CA -0.747 54.187 54.840 0.156 0.000 0.812 77 L CB 2.067 44.212 42.059 0.142 0.000 1.264 77 L HN -0.197 nan 8.230 nan 0.000 0.439 78 L N 0.276 121.526 121.223 0.045 0.000 2.327 78 L HA 0.537 4.876 4.340 -0.002 0.000 0.258 78 L C -1.281 175.593 176.870 0.006 0.000 1.024 78 L CA -1.014 53.833 54.840 0.010 0.000 0.825 78 L CB 2.302 44.355 42.059 -0.010 0.000 1.386 78 L HN 0.425 nan 8.230 nan 0.000 0.417 79 D N 0.723 121.118 120.400 -0.008 0.000 2.175 79 D HA 0.484 5.123 4.640 -0.002 0.000 0.248 79 D C -0.816 175.475 176.300 -0.015 0.000 1.047 79 D CA -0.115 53.881 54.000 -0.007 0.000 0.883 79 D CB 2.526 43.319 40.800 -0.011 0.000 1.180 79 D HN 0.009 nan 8.370 nan 0.000 0.438 80 V N 4.095 124.002 119.914 -0.012 0.000 2.380 80 V HA 0.317 4.436 4.120 -0.002 0.000 0.286 80 V C -1.998 174.085 176.094 -0.018 0.000 1.015 80 V CA -1.289 61.002 62.300 -0.016 0.000 0.834 80 V CB 1.431 33.244 31.823 -0.017 0.000 1.009 80 V HN 0.463 nan 8.190 nan 0.000 0.428 81 P HA 0.674 nan 4.420 nan 0.000 0.276 81 P C -0.070 177.212 177.300 -0.030 0.000 1.252 81 P CA 0.033 63.120 63.100 -0.022 0.000 0.802 81 P CB 2.083 33.771 31.700 -0.020 0.000 1.035 82 G N 0.082 108.856 108.800 -0.044 0.000 2.749 82 G HA2 0.354 4.313 3.960 -0.002 0.000 0.300 82 G HA3 0.354 4.313 3.960 -0.002 0.000 0.300 82 G C 0.346 175.200 174.900 -0.077 0.000 1.352 82 G CA -0.492 44.576 45.100 -0.053 0.000 0.789 82 G HN 0.485 nan 8.290 nan 0.000 0.509 83 K N -0.445 119.905 120.400 -0.084 0.000 2.283 83 K HA 0.051 4.370 4.320 -0.002 0.000 0.202 83 K C 1.512 178.015 176.600 -0.161 0.000 1.048 83 K CA 1.940 58.166 56.287 -0.102 0.000 0.948 83 K CB 0.077 32.526 32.500 -0.084 0.000 0.742 83 K HN 0.315 nan 8.250 nan 0.000 0.458 84 E N 1.141 121.225 120.200 -0.193 0.000 2.072 84 E HA -0.115 4.234 4.350 -0.002 0.000 0.190 84 E C 2.132 178.463 176.600 -0.449 0.000 0.982 84 E CA 1.959 58.160 56.400 -0.333 0.000 0.803 84 E CB -0.328 29.195 29.700 -0.294 0.000 0.755 84 E HN 0.619 nan 8.360 nan 0.000 0.453 85 T N -0.640 113.767 114.554 -0.244 0.000 2.867 85 T HA -0.081 4.268 4.350 -0.002 0.000 0.268 85 T C 1.586 176.203 174.700 -0.138 0.000 1.057 85 T CA 0.825 62.839 62.100 -0.143 0.000 1.136 85 T CB -0.092 68.751 68.868 -0.042 0.000 0.874 85 T HN -0.034 nan 8.240 nan 0.000 0.466 86 E N 1.022 121.142 120.200 -0.134 0.000 2.274 86 E HA 0.097 4.446 4.350 -0.002 0.000 0.194 86 E C 2.187 178.714 176.600 -0.122 0.000 0.996 86 E CA 0.422 56.763 56.400 -0.100 0.000 0.840 86 E CB -0.224 29.429 29.700 -0.077 0.000 0.772 86 E HN 0.540 nan 8.360 nan 0.000 0.491 87 L N -0.174 120.925 121.223 -0.206 0.000 2.109 87 L HA -0.170 4.169 4.340 -0.002 0.000 0.207 87 L C 2.325 179.074 176.870 -0.202 0.000 1.086 87 L CA 0.898 55.606 54.840 -0.221 0.000 0.760 87 L CB -0.376 41.493 42.059 -0.315 0.000 0.910 87 L HN 0.091 nan 8.230 nan 0.000 0.437 88 Y N -0.128 119.976 120.300 -0.326 0.000 2.200 88 Y HA -0.175 4.374 4.550 -0.002 0.000 0.290 88 Y C 2.613 178.334 175.900 -0.298 0.000 1.137 88 Y CA 0.685 58.462 58.100 -0.538 0.000 1.163 88 Y CB -1.046 36.730 38.460 -1.140 0.000 0.988 88 Y HN 0.115 nan 8.280 nan 0.000 0.518 89 A N -0.079 122.719 122.820 -0.037 0.000 1.930 89 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 89 A C 2.327 179.917 177.584 0.010 0.000 1.175 89 A CA 1.736 53.775 52.037 0.004 0.000 0.627 89 A CB -0.627 18.367 19.000 -0.009 0.000 0.815 89 A HN 0.399 nan 8.150 nan 0.000 0.443 90 K N -0.240 120.158 120.400 -0.004 0.000 2.063 90 K HA -0.133 4.185 4.320 -0.002 0.000 0.208 90 K C 2.159 178.801 176.600 0.069 0.000 1.048 90 K CA 1.279 57.578 56.287 0.019 0.000 0.928 90 K CB -0.328 32.173 32.500 0.002 0.000 0.713 90 K HN 0.378 nan 8.250 nan 0.000 0.442 91 A N 0.687 123.553 122.820 0.078 0.000 1.902 91 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 91 A C 2.423 180.029 177.584 0.036 0.000 1.181 91 A CA 1.697 53.788 52.037 0.089 0.000 0.623 91 A CB -0.971 18.033 19.000 0.007 0.000 0.818 91 A HN 0.564 nan 8.150 nan 0.000 0.443 92 C N -0.894 118.445 119.300 0.065 0.000 2.440 92 C HA -0.031 4.428 4.460 -0.002 0.000 0.278 92 C C 2.683 177.687 174.990 0.023 0.000 1.295 92 C CA 1.309 60.364 59.018 0.062 0.000 1.738 92 C CB -0.917 26.883 27.740 0.100 0.000 1.987 92 C HN 0.706 nan 8.230 nan 0.000 0.492 93 K N 0.840 121.255 120.400 0.025 0.000 2.103 93 K HA -0.127 4.192 4.320 -0.002 0.000 0.204 93 K C 1.892 178.517 176.600 0.042 0.000 1.052 93 K CA 1.285 57.578 56.287 0.011 0.000 0.945 93 K CB -0.103 32.399 32.500 0.004 0.000 0.722 93 K HN 0.538 nan 8.250 nan 0.000 0.443 94 E N -0.318 119.938 120.200 0.093 0.000 2.107 94 E HA -0.124 4.225 4.350 -0.002 0.000 0.191 94 E C 1.685 178.385 176.600 0.166 0.000 0.982 94 E CA 0.990 57.471 56.400 0.135 0.000 0.809 94 E CB 0.047 29.866 29.700 0.199 0.000 0.756 94 E HN 0.367 nan 8.360 nan 0.000 0.459 95 A N 0.621 123.551 122.820 0.184 0.000 2.132 95 A HA -0.023 4.296 4.320 -0.002 0.000 0.213 95 A C 0.396 178.030 177.584 0.083 0.000 1.154 95 A CA 0.159 52.292 52.037 0.160 0.000 0.753 95 A CB 0.178 19.228 19.000 0.082 0.000 0.826 95 A HN 0.001 nan 8.150 nan 0.000 0.469 96 K N -1.202 119.224 120.400 0.044 0.000 3.161 96 K HA -0.126 4.193 4.320 -0.002 0.000 0.270 96 K C -0.251 176.341 176.600 -0.013 0.000 1.115 96 K CA 1.003 57.292 56.287 0.004 0.000 0.789 96 K CB -3.023 29.489 32.500 0.019 0.000 1.256 96 K HN 1.099 nan 8.250 nan 0.000 0.492 97 V N -3.619 116.281 119.914 -0.022 0.000 3.040 97 V HA 0.625 4.744 4.120 -0.002 0.000 0.312 97 V C 0.164 176.220 176.094 -0.063 0.000 1.115 97 V CA -1.403 60.897 62.300 -0.000 0.000 0.998 97 V CB 1.682 33.540 31.823 0.058 0.000 1.042 97 V HN 0.116 nan 8.190 nan 0.000 0.433 98 Y N 0.964 121.236 120.300 -0.047 0.000 2.359 98 Y HA 0.649 5.198 4.550 -0.002 0.000 0.330 98 Y C 1.103 176.955 175.900 -0.080 0.000 1.143 98 Y CA 1.060 59.122 58.100 -0.064 0.000 1.318 98 Y CB 1.359 39.742 38.460 -0.127 0.000 1.234 98 Y HN 1.042 nan 8.280 nan 0.000 0.522 99 G N 1.661 110.492 108.800 0.053 0.000 2.617 99 G HA2 0.569 4.528 3.960 -0.002 0.000 0.306 99 G HA3 0.569 4.528 3.960 -0.002 0.000 0.306 99 G C -1.888 172.729 174.900 -0.471 0.000 1.360 99 G CA -0.712 44.247 45.100 -0.235 0.000 0.983 99 G HN 0.462 nan 8.290 nan 0.000 0.496 100 V N 1.702 121.203 119.914 -0.688 0.000 2.417 100 V HA 0.692 4.811 4.120 -0.002 0.000 0.291 100 V C -0.841 174.815 176.094 -0.730 0.000 1.024 100 V CA -0.567 61.434 62.300 -0.499 0.000 0.861 100 V CB 0.685 32.361 31.823 -0.244 0.000 0.985 100 V HN 0.580 nan 8.190 nan 0.000 0.436 101 F N 1.475 121.366 119.950 -0.098 0.000 2.603 101 F HA 0.670 5.196 4.527 -0.002 0.000 0.317 101 F C 0.299 176.016 175.800 -0.140 0.000 1.066 101 F CA -0.752 57.114 58.000 -0.224 0.000 0.941 101 F CB 2.242 40.933 39.000 -0.515 0.000 1.291 101 F HN 0.382 nan 8.300 nan 0.000 0.472 102 S N 1.973 117.702 115.700 0.049 0.000 2.449 102 S HA 0.847 5.316 4.470 -0.002 0.000 0.310 102 S C -1.103 173.495 174.600 -0.004 0.000 1.096 102 S CA -0.287 57.901 58.200 -0.019 0.000 1.095 102 S CB 0.233 63.391 63.200 -0.071 0.000 1.007 102 S HN 0.498 nan 8.310 nan 0.000 0.474 103 I N 4.674 125.215 120.570 -0.049 0.000 2.534 103 I HA 0.332 4.501 4.170 -0.002 0.000 0.288 103 I C -0.589 175.439 176.117 -0.149 0.000 1.077 103 I CA -0.596 60.679 61.300 -0.042 0.000 1.051 103 I CB 2.089 40.095 38.000 0.010 0.000 1.234 103 I HN 0.467 nan 8.210 nan 0.000 0.425 104 M N 5.419 124.923 119.600 -0.161 0.000 2.266 104 M HA 0.197 4.676 4.480 -0.002 0.000 0.340 104 M C 0.097 176.330 176.300 -0.112 0.000 1.486 104 M CA 0.225 55.351 55.300 -0.291 0.000 1.209 104 M CB -0.256 32.184 32.600 -0.267 0.000 1.714 104 M HN 0.517 nan 8.290 nan 0.000 0.459 105 E N 3.596 123.739 120.200 -0.095 0.000 2.167 105 E HA 0.178 4.527 4.350 -0.002 0.000 0.284 105 E C -0.249 176.381 176.600 0.050 0.000 1.016 105 E CA -0.575 55.828 56.400 0.005 0.000 0.817 105 E CB 1.175 30.892 29.700 0.027 0.000 1.080 105 E HN 0.514 nan 8.360 nan 0.000 0.397 106 R N 4.349 124.876 120.500 0.045 0.000 2.504 106 R HA -0.076 4.262 4.340 -0.002 0.000 0.291 106 R C -0.082 176.240 176.300 0.037 0.000 0.974 106 R CA -0.005 56.116 56.100 0.035 0.000 1.077 106 R CB 0.297 30.615 30.300 0.031 0.000 0.926 106 R HN 0.483 nan 8.270 nan 0.000 0.407 107 N N 5.082 123.767 118.700 -0.025 0.000 2.442 107 N HA 0.040 4.779 4.740 -0.002 0.000 0.265 107 N C -1.866 173.630 175.510 -0.023 0.000 1.138 107 N CA -1.576 51.447 53.050 -0.045 0.000 0.956 107 N CB 1.503 39.824 38.487 -0.278 0.000 1.067 107 N HN 0.454 nan 8.380 nan 0.000 0.474 108 P HA -0.096 nan 4.420 nan 0.000 0.216 108 P C -0.122 177.162 177.300 -0.026 0.000 1.150 108 P CA 1.058 64.159 63.100 0.003 0.000 0.837 108 P CB 0.166 31.876 31.700 0.017 0.000 0.786 109 D N -0.571 119.800 120.400 -0.049 0.000 2.359 109 D HA 0.026 4.665 4.640 -0.002 0.000 0.250 109 D C 0.827 177.056 176.300 -0.118 0.000 1.264 109 D CA 0.199 54.147 54.000 -0.087 0.000 0.911 109 D CB 0.333 41.058 40.800 -0.125 0.000 1.056 109 D HN 0.045 nan 8.370 nan 0.000 0.499 110 S N 2.717 118.368 115.700 -0.080 0.000 2.607 110 S HA -0.044 4.425 4.470 -0.002 0.000 0.224 110 S C 1.293 175.843 174.600 -0.084 0.000 0.969 110 S CA -0.066 58.089 58.200 -0.075 0.000 0.927 110 S CB 0.099 63.275 63.200 -0.041 0.000 0.772 110 S HN 0.424 nan 8.310 nan 0.000 0.533 111 N N 1.375 120.017 118.700 -0.096 0.000 2.467 111 N HA 0.137 4.876 4.740 -0.002 0.000 0.184 111 N C -0.164 175.261 175.510 -0.142 0.000 1.106 111 N CA 0.506 53.504 53.050 -0.087 0.000 0.892 111 N CB 0.251 38.701 38.487 -0.061 0.000 0.969 111 N HN 0.568 nan 8.380 nan 0.000 0.454 112 K N 0.787 121.035 120.400 -0.253 0.000 2.208 112 K HA 0.280 4.599 4.320 -0.002 0.000 0.247 112 K C -0.401 175.979 176.600 -0.366 0.000 0.953 112 K CA -0.812 55.217 56.287 -0.430 0.000 0.837 112 K CB 1.272 33.224 32.500 -0.913 0.000 1.131 112 K HN -0.145 nan 8.250 nan 0.000 0.431 113 N N 2.690 121.205 118.700 -0.309 0.000 2.381 113 N HA 0.084 4.823 4.740 -0.002 0.000 0.241 113 N C -2.364 172.971 175.510 -0.290 0.000 1.279 113 N CA -1.234 51.640 53.050 -0.294 0.000 0.896 113 N CB 0.043 38.324 38.487 -0.344 0.000 1.118 113 N HN 0.345 nan 8.380 nan 0.000 0.438 114 P HA 0.007 nan 4.420 nan 0.000 0.270 114 P C -0.677 176.585 177.300 -0.063 0.000 1.223 114 P CA 0.338 63.398 63.100 -0.067 0.000 0.785 114 P CB 0.319 32.105 31.700 0.143 0.000 0.923 115 Y N -0.255 120.048 120.300 0.004 0.000 2.354 115 Y HA 0.251 4.800 4.550 -0.002 0.000 0.322 115 Y C 1.434 177.115 175.900 -0.364 0.000 1.253 115 Y CA -0.144 57.906 58.100 -0.084 0.000 1.272 115 Y CB 0.525 38.915 38.460 -0.116 0.000 1.255 115 Y HN 0.290 nan 8.280 nan 0.000 0.500 116 N N 1.238 119.761 118.700 -0.295 0.000 2.485 116 N HA 0.197 4.936 4.740 -0.002 0.000 0.243 116 N C -1.450 173.850 175.510 -0.350 0.000 0.987 116 N CA -0.001 52.663 53.050 -0.643 0.000 0.940 116 N CB 0.599 38.576 38.487 -0.850 0.000 1.122 116 N HN 0.651 nan 8.380 nan 0.000 0.509 117 T N 1.514 115.894 114.554 -0.290 0.000 2.888 117 T HA 0.745 5.094 4.350 -0.002 0.000 0.284 117 T C -0.540 174.100 174.700 -0.099 0.000 1.017 117 T CA -0.609 61.382 62.100 -0.181 0.000 1.022 117 T CB 1.620 70.409 68.868 -0.131 0.000 1.013 117 T HN 0.538 nan 8.240 nan 0.000 0.465 118 A N 2.818 125.635 122.820 -0.006 0.000 2.371 118 A HA 0.877 5.196 4.320 -0.002 0.000 0.311 118 A C -0.525 177.106 177.584 0.079 0.000 1.068 118 A CA -0.913 51.157 52.037 0.056 0.000 0.744 118 A CB 0.539 19.608 19.000 0.115 0.000 1.239 118 A HN 0.935 nan 8.150 nan 0.000 0.435 119 I N -0.687 119.935 120.570 0.086 0.000 2.689 119 I HA 0.765 4.934 4.170 -0.002 0.000 0.299 119 I C -1.110 175.075 176.117 0.114 0.000 1.059 119 I CA -1.008 60.355 61.300 0.104 0.000 1.055 119 I CB 2.042 40.114 38.000 0.120 0.000 1.243 119 I HN 0.446 nan 8.210 nan 0.000 0.425 120 I N 5.580 126.208 120.570 0.096 0.000 2.389 120 I HA 0.466 4.635 4.170 -0.002 0.000 0.288 120 I C -0.636 175.560 176.117 0.133 0.000 0.999 120 I CA -0.501 60.855 61.300 0.095 0.000 1.129 120 I CB 1.896 39.931 38.000 0.059 0.000 1.288 120 I HN 0.458 nan 8.210 nan 0.000 0.444 121 I N 5.467 126.141 120.570 0.173 0.000 2.378 121 I HA 0.236 4.405 4.170 -0.002 0.000 0.291 121 I C -0.197 175.942 176.117 0.037 0.000 0.992 121 I CA -0.815 60.564 61.300 0.131 0.000 1.154 121 I CB 1.422 39.539 38.000 0.195 0.000 1.315 121 I HN 0.565 nan 8.210 nan 0.000 0.448 122 D N 6.997 127.347 120.400 -0.083 0.000 2.398 122 D HA 0.160 4.799 4.640 -0.002 0.000 0.247 122 D C -2.206 173.841 176.300 -0.422 0.000 1.227 122 D CA -2.152 51.587 54.000 -0.435 0.000 0.980 122 D CB 0.171 40.773 40.800 -0.329 0.000 1.106 122 D HN 0.172 nan 8.370 nan 0.000 0.493 123 P HA -0.026 nan 4.420 nan 0.000 0.234 123 P C 0.420 177.618 177.300 -0.170 0.000 1.167 123 P CA 0.979 63.888 63.100 -0.317 0.000 0.763 123 P CB 0.135 31.642 31.700 -0.321 0.000 0.835 124 Q N -1.193 118.509 119.800 -0.164 0.000 2.280 124 Q HA 0.355 4.694 4.340 -0.002 0.000 0.201 124 Q C 1.253 177.217 176.000 -0.060 0.000 0.890 124 Q CA 0.518 56.268 55.803 -0.088 0.000 0.947 124 Q CB -0.575 28.117 28.738 -0.075 0.000 1.081 124 Q HN 0.139 nan 8.270 nan 0.000 0.502 125 G N 0.296 109.059 108.800 -0.062 0.000 2.160 125 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.244 125 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.244 125 G C -0.422 174.468 174.900 -0.017 0.000 1.022 125 G CA -0.090 44.995 45.100 -0.025 0.000 0.741 125 G HN 0.181 nan 8.290 nan 0.000 0.508 126 E N -0.426 119.759 120.200 -0.024 0.000 2.212 126 E HA 0.485 4.834 4.350 -0.002 0.000 0.268 126 E C 0.631 177.238 176.600 0.011 0.000 0.902 126 E CA -0.987 55.407 56.400 -0.009 0.000 0.779 126 E CB 1.644 31.335 29.700 -0.015 0.000 1.172 126 E HN 0.323 nan 8.360 nan 0.000 0.409 127 I N 3.799 124.382 120.570 0.022 0.000 2.587 127 I HA -0.019 4.150 4.170 -0.002 0.000 0.284 127 I C 1.563 177.700 176.117 0.033 0.000 1.134 127 I CA 0.459 61.782 61.300 0.039 0.000 1.410 127 I CB 0.138 38.158 38.000 0.034 0.000 1.392 127 I HN 0.540 nan 8.210 nan 0.000 0.545 128 I N 4.323 124.922 120.570 0.049 0.000 4.288 128 I HA 0.411 4.580 4.170 -0.002 0.000 0.331 128 I C -0.057 176.086 176.117 0.043 0.000 1.322 128 I CA 0.072 61.399 61.300 0.046 0.000 1.149 128 I CB 0.746 38.786 38.000 0.066 0.000 1.112 128 I HN 0.413 nan 8.210 nan 0.000 0.403 129 L N 1.843 123.096 121.223 0.050 0.000 2.482 129 L HA 0.567 4.906 4.340 -0.002 0.000 0.263 129 L C -1.406 175.498 176.870 0.056 0.000 0.957 129 L CA -0.447 54.421 54.840 0.046 0.000 0.836 129 L CB 2.082 44.164 42.059 0.039 0.000 1.324 129 L HN 0.063 nan 8.230 nan 0.000 0.406 130 K N 3.605 124.038 120.400 0.056 0.000 2.471 130 K HA 0.410 4.729 4.320 -0.002 0.000 0.252 130 K C -2.271 174.384 176.600 0.092 0.000 0.938 130 K CA -0.576 55.742 56.287 0.051 0.000 0.796 130 K CB 1.881 34.383 32.500 0.003 0.000 1.161 130 K HN 0.574 nan 8.250 nan 0.000 0.425 131 Y N 3.027 123.292 120.300 -0.059 0.000 2.442 131 Y HA 0.455 5.005 4.550 -0.002 0.000 0.344 131 Y C -1.417 174.424 175.900 -0.098 0.000 0.976 131 Y CA -0.795 57.264 58.100 -0.067 0.000 1.040 131 Y CB 1.603 40.041 38.460 -0.036 0.000 1.228 131 Y HN 0.540 nan 8.280 nan 0.000 0.451 132 R N 4.531 124.511 120.500 -0.867 0.000 2.387 132 R HA 0.300 4.639 4.340 -0.002 0.000 0.314 132 R C -0.822 174.857 176.300 -1.034 0.000 0.958 132 R CA -1.127 54.514 56.100 -0.764 0.000 0.846 132 R CB 1.482 31.400 30.300 -0.636 0.000 1.147 132 R HN 0.615 nan 8.270 nan 0.000 0.447 133 K N 3.691 123.719 120.400 -0.620 0.000 2.366 133 K HA -0.107 4.212 4.320 -0.002 0.000 0.272 133 K C 0.666 177.173 176.600 -0.155 0.000 1.151 133 K CA 0.176 56.294 56.287 -0.281 0.000 1.173 133 K CB 0.325 32.798 32.500 -0.044 0.000 0.853 133 K HN 0.599 nan 8.250 nan 0.000 0.473 134 L N 4.309 125.471 121.223 -0.102 0.000 2.141 134 L HA -0.070 4.269 4.340 -0.002 0.000 0.209 134 L C 0.294 176.903 176.870 -0.435 0.000 1.094 134 L CA 0.889 55.572 54.840 -0.262 0.000 0.763 134 L CB -0.037 41.864 42.059 -0.264 0.000 0.908 134 L HN 0.525 nan 8.230 nan 0.000 0.437 135 F N -0.321 119.743 119.950 0.190 0.000 2.451 135 F HA 0.377 4.903 4.527 -0.002 0.000 0.367 135 F C -2.275 173.746 175.800 0.368 0.000 1.100 135 F CA -2.629 55.532 58.000 0.268 0.000 1.171 135 F CB 0.226 39.400 39.000 0.290 0.000 1.405 135 F HN -0.279 nan 8.300 nan 0.000 0.482 136 P HA -0.135 nan 4.420 nan 0.000 0.269 136 P C -0.442 177.032 177.300 0.290 0.000 1.209 136 P CA -0.149 63.159 63.100 0.347 0.000 0.776 136 P CB 0.550 32.393 31.700 0.239 0.000 0.876 137 W N 4.675 125.993 121.300 0.031 0.000 2.351 137 W HA 0.113 4.772 4.660 -0.002 0.000 0.421 137 W C -0.483 175.932 176.519 -0.175 0.000 1.000 137 W CA -0.273 56.921 57.345 -0.252 0.000 1.610 137 W CB -1.204 28.198 29.460 -0.096 0.000 1.700 137 W HN 0.260 nan 8.180 nan 0.000 0.351 138 N N 5.744 124.359 118.700 -0.140 0.000 2.524 138 N HA 0.203 4.942 4.740 -0.002 0.000 0.283 138 N C -1.414 173.953 175.510 -0.239 0.000 1.142 138 N CA -0.930 52.028 53.050 -0.153 0.000 0.984 138 N CB 0.913 39.379 38.487 -0.037 0.000 1.155 138 N HN 0.255 nan 8.380 nan 0.000 0.467 139 P HA 0.208 nan 4.420 nan 0.000 0.261 139 P C 1.122 178.367 177.300 -0.091 0.000 1.268 139 P CA 0.120 63.209 63.100 -0.019 0.000 0.833 139 P CB 0.524 32.322 31.700 0.164 0.000 1.231 140 I N -0.015 120.277 120.570 -0.464 0.000 2.500 140 I HA -0.012 4.157 4.170 -0.002 0.000 0.252 140 I C 0.425 176.487 176.117 -0.092 0.000 1.142 140 I CA 0.709 61.602 61.300 -0.678 0.000 1.451 140 I CB 0.323 37.717 38.000 -1.009 0.000 1.093 140 I HN -0.093 nan 8.210 nan 0.000 0.430 141 E N 1.858 121.983 120.200 -0.125 0.000 2.175 141 E HA 0.198 4.547 4.350 -0.002 0.000 0.278 141 E C -1.948 174.300 176.600 -0.587 0.000 0.969 141 E CA -1.778 54.463 56.400 -0.265 0.000 0.796 141 E CB 1.113 30.852 29.700 0.066 0.000 1.104 141 E HN 0.111 nan 8.360 nan 0.000 0.395 142 P HA 0.069 nan 4.420 nan 0.000 0.266 142 P C -0.853 176.010 177.300 -0.730 0.000 1.381 142 P CA -0.275 62.265 63.100 -0.933 0.000 0.940 142 P CB 0.013 31.056 31.700 -1.095 0.000 1.435 143 W N 0.005 121.108 121.300 -0.328 0.000 2.181 143 W HA 0.201 4.860 4.660 -0.002 0.000 0.335 143 W C 0.658 177.068 176.519 -0.182 0.000 1.310 143 W CA -0.835 56.359 57.345 -0.252 0.000 1.226 143 W CB -0.066 29.287 29.460 -0.179 0.000 1.155 143 W HN -0.035 nan 8.180 nan 0.000 0.565 144 Y N 5.474 125.726 120.300 -0.079 0.000 2.442 144 Y HA 0.109 4.658 4.550 -0.002 0.000 0.330 144 Y C -1.389 174.511 175.900 -0.001 0.000 1.129 144 Y CA -2.192 55.809 58.100 -0.166 0.000 1.365 144 Y CB 0.215 38.407 38.460 -0.447 0.000 1.233 144 Y HN 0.120 nan 8.280 nan 0.000 0.529 145 P HA -0.001 nan 4.420 nan 0.000 0.264 145 P C -0.028 177.375 177.300 0.172 0.000 1.193 145 P CA 0.146 63.209 63.100 -0.062 0.000 0.763 145 P CB 0.480 32.048 31.700 -0.220 0.000 0.810 146 G N 2.777 111.617 108.800 0.066 0.000 2.554 146 G HA2 0.123 4.082 3.960 -0.002 0.000 0.238 146 G HA3 0.123 4.082 3.960 -0.002 0.000 0.238 146 G C 0.541 175.409 174.900 -0.052 0.000 1.259 146 G CA -0.381 44.701 45.100 -0.030 0.000 0.843 146 G HN 0.596 nan 8.290 nan 0.000 0.582 147 D N 0.497 120.821 120.400 -0.126 0.000 2.469 147 D HA -0.021 4.618 4.640 -0.002 0.000 0.213 147 D C 1.476 177.720 176.300 -0.094 0.000 1.135 147 D CA -0.101 53.862 54.000 -0.061 0.000 0.834 147 D CB 0.022 40.828 40.800 0.010 0.000 1.009 147 D HN 0.354 nan 8.370 nan 0.000 0.507 148 L N 0.534 121.669 121.223 -0.146 0.000 2.653 148 L HA 0.348 4.687 4.340 -0.002 0.000 0.231 148 L C 1.401 178.277 176.870 0.011 0.000 1.153 148 L CA 0.107 54.896 54.840 -0.084 0.000 0.933 148 L CB -0.294 41.690 42.059 -0.126 0.000 1.175 148 L HN 0.203 nan 8.230 nan 0.000 0.473 149 G N 1.515 110.331 108.800 0.025 0.000 2.578 149 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.275 149 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.275 149 G C -0.254 174.779 174.900 0.221 0.000 1.271 149 G CA 0.271 45.425 45.100 0.090 0.000 0.941 149 G HN 0.152 nan 8.290 nan 0.000 0.564 150 M N 2.842 122.546 119.600 0.174 0.000 2.065 150 M HA 0.538 5.016 4.480 -0.002 0.000 0.332 150 M C -2.253 174.095 176.300 0.080 0.000 0.988 150 M CA -2.935 52.452 55.300 0.144 0.000 0.944 150 M CB 1.493 34.154 32.600 0.101 0.000 1.357 150 M HN 0.452 nan 8.290 nan 0.000 0.388 151 P HA 0.393 nan 4.420 nan 0.000 0.281 151 P C -1.245 176.066 177.300 0.019 0.000 1.249 151 P CA -0.393 62.737 63.100 0.050 0.000 0.810 151 P CB 1.347 33.086 31.700 0.065 0.000 1.008 152 V N 2.138 122.059 119.914 0.012 0.000 2.588 152 V HA 0.377 4.496 4.120 -0.002 0.000 0.304 152 V C 0.620 176.710 176.094 -0.005 0.000 1.042 152 V CA -0.421 61.879 62.300 -0.000 0.000 0.877 152 V CB 1.465 33.285 31.823 -0.006 0.000 0.996 152 V HN 0.952 nan 8.190 nan 0.000 0.425 153 C N 2.663 121.955 119.300 -0.013 0.000 2.630 153 C HA 0.801 5.260 4.460 -0.002 0.000 0.346 153 C C -0.251 174.717 174.990 -0.037 0.000 1.245 153 C CA -0.818 58.192 59.018 -0.012 0.000 1.804 153 C CB 1.732 29.476 27.740 0.008 0.000 2.279 153 C HN 0.773 nan 8.230 nan 0.000 0.498 154 E N 0.828 121.011 120.200 -0.028 0.000 2.289 154 E HA 0.524 4.873 4.350 -0.002 0.000 0.278 154 E C 0.412 176.939 176.600 -0.121 0.000 1.032 154 E CA 0.326 56.690 56.400 -0.059 0.000 0.854 154 E CB 1.458 31.144 29.700 -0.023 0.000 1.046 154 E HN 0.995 nan 8.360 nan 0.000 0.409 155 G N 2.664 111.288 108.800 -0.293 0.000 3.209 155 G HA2 0.560 4.519 3.960 -0.002 0.000 0.236 155 G HA3 0.560 4.519 3.960 -0.002 0.000 0.236 155 G C -2.565 171.881 174.900 -0.758 0.000 1.329 155 G CA -1.071 43.588 45.100 -0.735 0.000 1.015 155 G HN 0.303 nan 8.290 nan 0.000 0.571 156 P HA 0.266 nan 4.420 nan 0.000 0.276 156 P C 0.635 177.581 177.300 -0.590 0.000 1.244 156 P CA 0.966 63.619 63.100 -0.744 0.000 0.801 156 P CB 1.033 32.206 31.700 -0.879 0.000 1.006 157 G N 0.814 109.494 108.800 -0.199 0.000 2.283 157 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.280 157 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.280 157 G C 0.831 175.742 174.900 0.019 0.000 1.029 157 G CA 0.763 45.872 45.100 0.015 0.000 0.840 157 G HN 1.098 nan 8.290 nan 0.000 0.505 158 G N -1.750 107.018 108.800 -0.053 0.000 2.160 158 G HA2 0.088 4.047 3.960 -0.002 0.000 0.251 158 G HA3 0.088 4.047 3.960 -0.002 0.000 0.251 158 G C 0.639 175.516 174.900 -0.039 0.000 1.008 158 G CA 1.194 46.274 45.100 -0.033 0.000 0.724 158 G HN 2.402 nan 8.290 nan 0.000 0.514 159 S N -0.672 114.967 115.700 -0.101 0.000 2.610 159 S HA 0.723 5.192 4.470 -0.002 0.000 0.273 159 S C -0.021 174.516 174.600 -0.106 0.000 1.274 159 S CA -0.660 57.495 58.200 -0.075 0.000 1.023 159 S CB 2.074 65.218 63.200 -0.093 0.000 0.962 159 S HN 0.222 nan 8.310 nan 0.000 0.523 160 K N 2.666 123.035 120.400 -0.052 0.000 2.404 160 K HA 0.379 4.698 4.320 -0.002 0.000 0.257 160 K C -0.837 175.741 176.600 -0.036 0.000 1.026 160 K CA -0.169 56.087 56.287 -0.051 0.000 0.951 160 K CB 0.986 33.466 32.500 -0.033 0.000 1.203 160 K HN 0.639 nan 8.250 nan 0.000 0.446 161 L N 1.934 123.115 121.223 -0.070 0.000 2.326 161 L HA 0.549 4.888 4.340 -0.002 0.000 0.278 161 L C 0.288 177.146 176.870 -0.020 0.000 1.092 161 L CA -0.600 54.206 54.840 -0.056 0.000 0.810 161 L CB 1.266 43.252 42.059 -0.122 0.000 1.153 161 L HN 0.547 nan 8.230 nan 0.000 0.439 162 A N 3.060 125.889 122.820 0.014 0.000 2.475 162 A HA 0.747 5.066 4.320 -0.002 0.000 0.301 162 A C -1.379 176.159 177.584 -0.078 0.000 1.059 162 A CA -0.520 51.523 52.037 0.009 0.000 0.710 162 A CB 2.217 21.278 19.000 0.101 0.000 1.288 162 A HN 0.417 nan 8.150 nan 0.000 0.408 163 V N 1.732 121.520 119.914 -0.210 0.000 2.604 163 V HA 0.682 4.801 4.120 -0.002 0.000 0.305 163 V C -0.208 175.531 176.094 -0.592 0.000 1.043 163 V CA -0.181 61.922 62.300 -0.329 0.000 0.888 163 V CB 1.073 32.792 31.823 -0.173 0.000 0.995 163 V HN 1.731 nan 8.190 nan 0.000 0.429 164 C N 5.766 124.757 119.300 -0.516 0.000 2.848 164 C HA 0.792 5.251 4.460 -0.002 0.000 0.317 164 C C -0.574 174.374 174.990 -0.071 0.000 1.260 164 C CA -0.991 57.824 59.018 -0.338 0.000 1.656 164 C CB 1.068 28.659 27.740 -0.248 0.000 2.174 164 C HN 0.785 nan 8.230 nan 0.000 0.479 165 I N 3.266 123.926 120.570 0.149 0.000 2.382 165 I HA 0.378 4.547 4.170 -0.002 0.000 0.285 165 I C 1.223 177.434 176.117 0.156 0.000 1.007 165 I CA 0.620 62.002 61.300 0.136 0.000 1.142 165 I CB 1.622 39.707 38.000 0.141 0.000 1.289 165 I HN 1.213 nan 8.210 nan 0.000 0.453 166 S N 3.947 119.737 115.700 0.150 0.000 4.157 166 S HA -0.504 3.965 4.470 -0.002 0.000 0.538 166 S C 1.702 176.392 174.600 0.150 0.000 1.384 166 S CA 2.071 60.388 58.200 0.195 0.000 3.765 166 S CB -1.065 62.223 63.200 0.147 0.000 1.819 166 S HN 0.887 nan 8.310 nan 0.000 0.455 167 H N 2.766 121.838 119.070 0.004 0.000 2.390 167 H HA -0.052 4.503 4.556 -0.002 0.000 0.298 167 H C 1.713 177.095 175.328 0.090 0.000 1.106 167 H CA 2.383 58.419 56.048 -0.020 0.000 1.297 167 H CB -0.889 28.887 29.762 0.023 0.000 1.375 167 H HN 0.586 nan 8.280 nan 0.000 0.509 168 D N -0.412 120.063 120.400 0.126 0.000 2.149 168 D HA -0.162 4.477 4.640 -0.002 0.000 0.194 168 D C 2.330 178.625 176.300 -0.009 0.000 1.001 168 D CA 1.556 55.639 54.000 0.137 0.000 0.849 168 D CB -0.960 40.017 40.800 0.295 0.000 0.939 168 D HN 0.651 nan 8.370 nan 0.000 0.449 169 G N 0.034 108.832 108.800 -0.005 0.000 2.498 169 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.219 169 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.219 169 G C 1.353 176.215 174.900 -0.064 0.000 1.119 169 G CA 0.305 45.396 45.100 -0.015 0.000 0.766 169 G HN 0.161 nan 8.290 nan 0.000 0.552 170 M N 0.413 119.923 119.600 -0.151 0.000 2.595 170 M HA 0.257 4.735 4.480 -0.002 0.000 0.248 170 M C 0.246 176.429 176.300 -0.195 0.000 1.119 170 M CA 0.174 55.379 55.300 -0.157 0.000 1.079 170 M CB -0.151 32.338 32.600 -0.185 0.000 1.472 170 M HN -0.010 nan 8.290 nan 0.000 0.501 171 I N 3.082 123.492 120.570 -0.267 0.000 2.291 171 I HA 0.164 4.333 4.170 -0.002 0.000 0.290 171 I C -1.360 174.669 176.117 -0.146 0.000 1.050 171 I CA -2.069 59.046 61.300 -0.307 0.000 1.245 171 I CB 0.656 38.257 38.000 -0.666 0.000 1.405 171 I HN -0.064 nan 8.210 nan 0.000 0.478 172 P HA -0.096 nan 4.420 nan 0.000 0.221 172 P C 0.987 178.251 177.300 -0.059 0.000 1.150 172 P CA 1.152 64.229 63.100 -0.038 0.000 0.800 172 P CB 0.618 32.299 31.700 -0.031 0.000 0.787 173 E N -0.241 119.924 120.200 -0.059 0.000 2.153 173 E HA -0.134 4.215 4.350 -0.002 0.000 0.194 173 E C 1.933 178.524 176.600 -0.014 0.000 0.988 173 E CA 0.650 57.034 56.400 -0.026 0.000 0.811 173 E CB -0.983 28.728 29.700 0.018 0.000 0.746 173 E HN 0.125 nan 8.360 nan 0.000 0.466 174 L N 0.157 121.383 121.223 0.004 0.000 2.109 174 L HA 0.025 4.364 4.340 -0.002 0.000 0.207 174 L C 2.008 178.857 176.870 -0.036 0.000 1.086 174 L CA 1.753 56.641 54.840 0.079 0.000 0.760 174 L CB -0.692 41.486 42.059 0.199 0.000 0.910 174 L HN 0.104 nan 8.230 nan 0.000 0.437 175 A N -0.533 122.211 122.820 -0.127 0.000 1.972 175 A HA -0.229 4.090 4.320 -0.002 0.000 0.219 175 A C 2.416 179.806 177.584 -0.324 0.000 1.169 175 A CA 1.644 53.424 52.037 -0.428 0.000 0.635 175 A CB -0.530 18.306 19.000 -0.273 0.000 0.810 175 A HN 0.448 nan 8.150 nan 0.000 0.446 176 R N 0.264 120.669 120.500 -0.158 0.000 2.066 176 R HA -0.142 4.197 4.340 -0.002 0.000 0.232 176 R C 2.041 178.306 176.300 -0.059 0.000 1.131 176 R CA 1.984 58.021 56.100 -0.104 0.000 0.955 176 R CB -0.517 29.730 30.300 -0.088 0.000 0.851 176 R HN 0.511 nan 8.270 nan 0.000 0.432 177 E N 0.110 120.280 120.200 -0.050 0.000 2.085 177 E HA -0.158 4.191 4.350 -0.002 0.000 0.194 177 E C 1.715 178.339 176.600 0.040 0.000 0.994 177 E CA 1.916 58.323 56.400 0.012 0.000 0.801 177 E CB -0.474 29.241 29.700 0.025 0.000 0.743 177 E HN 0.405 nan 8.360 nan 0.000 0.453 178 A N 0.765 123.554 122.820 -0.052 0.000 1.883 178 A HA -0.074 4.245 4.320 -0.002 0.000 0.217 178 A C 2.477 180.026 177.584 -0.058 0.000 1.186 178 A CA 2.333 54.332 52.037 -0.063 0.000 0.624 178 A CB -1.133 17.771 19.000 -0.160 0.000 0.822 178 A HN 0.427 nan 8.150 nan 0.000 0.444 179 A N -1.949 120.811 122.820 -0.100 0.000 1.930 179 A HA -0.084 4.235 4.320 -0.002 0.000 0.217 179 A C 2.101 179.687 177.584 0.003 0.000 1.175 179 A CA 1.517 53.514 52.037 -0.065 0.000 0.627 179 A CB -0.771 18.172 19.000 -0.095 0.000 0.815 179 A HN 0.695 nan 8.150 nan 0.000 0.443 180 Y N 0.540 120.794 120.300 -0.078 0.000 2.403 180 Y HA -0.111 4.438 4.550 -0.002 0.000 0.291 180 Y C 1.606 177.482 175.900 -0.040 0.000 1.143 180 Y CA 1.914 59.983 58.100 -0.052 0.000 1.257 180 Y CB -0.039 38.392 38.460 -0.049 0.000 0.984 180 Y HN 0.252 nan 8.280 nan 0.000 0.550 181 K N -0.960 119.443 120.400 0.004 0.000 2.397 181 K HA 0.291 4.610 4.320 -0.002 0.000 0.202 181 K C 1.014 177.575 176.600 -0.065 0.000 1.022 181 K CA 0.519 56.776 56.287 -0.048 0.000 1.141 181 K CB 0.378 32.892 32.500 0.023 0.000 0.857 181 K HN 0.398 nan 8.250 nan 0.000 0.514 182 G N 0.967 109.721 108.800 -0.075 0.000 2.231 182 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.206 182 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.206 182 G C 0.292 175.164 174.900 -0.048 0.000 0.996 182 G CA -0.269 44.790 45.100 -0.070 0.000 0.645 182 G HN 0.370 nan 8.290 nan 0.000 0.498 183 C N 2.490 121.769 119.300 -0.034 0.000 2.596 183 C HA 0.486 4.945 4.460 -0.002 0.000 0.414 183 C C 1.613 176.599 174.990 -0.007 0.000 1.396 183 C CA 1.162 60.174 59.018 -0.011 0.000 1.698 183 C CB -0.359 27.382 27.740 0.002 0.000 2.572 183 C HN 0.710 nan 8.230 nan 0.000 0.604 184 N N 2.910 121.629 118.700 0.032 0.000 2.166 184 N HA 0.179 4.918 4.740 -0.002 0.000 0.213 184 N C -0.899 174.723 175.510 0.186 0.000 1.222 184 N CA -0.026 53.070 53.050 0.076 0.000 0.900 184 N CB 0.418 38.942 38.487 0.060 0.000 1.055 184 N HN 0.366 nan 8.380 nan 0.000 0.515 185 V N 1.870 121.876 119.914 0.153 0.000 2.398 185 V HA 0.274 4.393 4.120 -0.002 0.000 0.282 185 V C -1.652 174.546 176.094 0.174 0.000 1.014 185 V CA -0.849 61.559 62.300 0.179 0.000 0.838 185 V CB 0.804 32.707 31.823 0.134 0.000 1.018 185 V HN 0.150 nan 8.190 nan 0.000 0.432 186 Y N 5.925 126.239 120.300 0.023 0.000 2.404 186 Y HA 0.612 5.161 4.550 -0.002 0.000 0.344 186 Y C -0.017 175.858 175.900 -0.042 0.000 0.970 186 Y CA -1.229 56.855 58.100 -0.027 0.000 1.180 186 Y CB 0.927 39.368 38.460 -0.032 0.000 1.138 186 Y HN 0.543 nan 8.280 nan 0.000 0.510 187 I N 7.041 127.456 120.570 -0.258 0.000 2.353 187 I HA 0.403 4.572 4.170 -0.002 0.000 0.293 187 I C -0.057 175.798 176.117 -0.438 0.000 0.992 187 I CA -0.546 60.592 61.300 -0.271 0.000 1.268 187 I CB 1.120 39.020 38.000 -0.166 0.000 1.387 187 I HN 0.438 nan 8.210 nan 0.000 0.478 188 R N 8.049 128.366 120.500 -0.305 0.000 2.422 188 R HA 0.499 4.838 4.340 -0.002 0.000 0.307 188 R C -0.956 175.333 176.300 -0.019 0.000 1.004 188 R CA -0.606 55.357 56.100 -0.228 0.000 0.882 188 R CB 0.967 31.110 30.300 -0.262 0.000 1.164 188 R HN 0.744 nan 8.270 nan 0.000 0.489 189 I N 0.811 121.376 120.570 -0.009 0.000 2.385 189 I HA 0.526 4.695 4.170 -0.002 0.000 0.294 189 I C -0.845 175.331 176.117 0.098 0.000 0.988 189 I CA -0.320 61.008 61.300 0.047 0.000 1.265 189 I CB 2.053 40.050 38.000 -0.006 0.000 1.388 189 I HN 0.358 nan 8.210 nan 0.000 0.480 190 S N 3.321 119.098 115.700 0.128 0.000 2.547 190 S HA 0.610 5.078 4.470 -0.002 0.000 0.281 190 S C 0.483 175.136 174.600 0.088 0.000 1.118 190 S CA -0.394 57.881 58.200 0.125 0.000 0.947 190 S CB 1.830 65.127 63.200 0.161 0.000 1.053 190 S HN 0.928 nan 8.310 nan 0.000 0.482 191 G N 1.086 109.991 108.800 0.175 0.000 2.564 191 G HA2 0.203 4.162 3.960 -0.002 0.000 0.212 191 G HA3 0.203 4.162 3.960 -0.002 0.000 0.212 191 G C -0.204 174.740 174.900 0.074 0.000 1.199 191 G CA -0.064 45.184 45.100 0.247 0.000 0.832 191 G HN 0.763 nan 8.290 nan 0.000 0.565 192 Y N 0.573 120.859 120.300 -0.023 0.000 2.376 192 Y HA 0.598 5.147 4.550 -0.002 0.000 0.326 192 Y C -0.039 175.652 175.900 -0.348 0.000 0.970 192 Y CA -1.001 56.976 58.100 -0.205 0.000 1.248 192 Y CB 1.679 40.081 38.460 -0.097 0.000 1.117 192 Y HN 0.069 nan 8.280 nan 0.000 0.476 193 S N 1.495 117.042 115.700 -0.256 0.000 2.449 193 S HA 0.112 4.581 4.470 -0.002 0.000 0.237 193 S C -0.187 174.333 174.600 -0.134 0.000 1.214 193 S CA -0.510 57.465 58.200 -0.374 0.000 1.226 193 S CB 0.353 62.935 63.200 -1.030 0.000 0.904 193 S HN 0.698 nan 8.310 nan 0.000 0.490 194 T N 1.964 116.531 114.554 0.023 0.000 2.799 194 T HA 0.301 4.650 4.350 -0.002 0.000 0.286 194 T C 0.466 175.288 174.700 0.202 0.000 0.973 194 T CA -0.048 62.177 62.100 0.209 0.000 1.035 194 T CB 0.380 69.456 68.868 0.348 0.000 0.932 194 T HN 0.427 nan 8.240 nan 0.000 0.469 195 Q N 1.873 121.789 119.800 0.193 0.000 2.284 195 Q HA -0.145 4.194 4.340 -0.002 0.000 0.205 195 Q C 0.893 176.986 176.000 0.155 0.000 0.682 195 Q CA 1.522 57.424 55.803 0.166 0.000 1.401 195 Q CB -2.450 26.394 28.738 0.177 0.000 1.643 195 Q HN 0.619 nan 8.270 nan 0.000 0.717 196 V N -0.173 119.827 119.914 0.143 0.000 3.214 196 V HA 0.098 4.216 4.120 -0.002 0.000 0.330 196 V C 1.732 177.918 176.094 0.152 0.000 1.403 196 V CA 0.623 63.008 62.300 0.141 0.000 1.143 196 V CB 0.016 31.907 31.823 0.113 0.000 1.098 196 V HN 0.281 nan 8.190 nan 0.000 0.463 197 N N 2.088 120.867 118.700 0.131 0.000 2.061 197 N HA -0.235 4.504 4.740 -0.002 0.000 0.193 197 N C 1.422 177.048 175.510 0.193 0.000 1.030 197 N CA 2.346 55.483 53.050 0.145 0.000 0.856 197 N CB 0.017 38.568 38.487 0.107 0.000 1.023 197 N HN 0.445 nan 8.380 nan 0.000 0.424 198 D N -0.348 120.138 120.400 0.143 0.000 2.117 198 D HA -0.109 4.529 4.640 -0.002 0.000 0.198 198 D C 1.812 178.190 176.300 0.130 0.000 0.982 198 D CA 1.020 55.092 54.000 0.119 0.000 0.828 198 D CB -0.342 40.509 40.800 0.085 0.000 0.967 198 D HN 0.445 nan 8.370 nan 0.000 0.464 199 Q N -0.988 118.900 119.800 0.146 0.000 2.378 199 Q HA -0.032 4.307 4.340 -0.002 0.000 0.205 199 Q C 1.652 177.749 176.000 0.160 0.000 0.954 199 Q CA 0.354 56.234 55.803 0.130 0.000 0.901 199 Q CB -0.175 28.637 28.738 0.124 0.000 0.981 199 Q HN 0.382 nan 8.270 nan 0.000 0.483 200 W N 0.517 121.828 121.300 0.017 0.000 2.407 200 W HA -0.041 4.618 4.660 -0.002 0.000 0.305 200 W C 1.366 177.892 176.519 0.012 0.000 1.196 200 W CA 1.135 58.485 57.345 0.007 0.000 1.311 200 W CB -0.072 29.394 29.460 0.010 0.000 1.135 200 W HN 0.056 nan 8.180 nan 0.000 0.514 201 I N 0.029 120.721 120.570 0.202 0.000 2.226 201 I HA -0.307 3.862 4.170 -0.002 0.000 0.245 201 I C 2.352 178.450 176.117 -0.031 0.000 1.100 201 I CA 1.197 62.531 61.300 0.056 0.000 1.374 201 I CB -0.989 37.072 38.000 0.101 0.000 1.057 201 I HN 0.017 nan 8.210 nan 0.000 0.413 202 L N 0.828 122.054 121.223 0.006 0.000 2.012 202 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 202 L C 2.666 179.511 176.870 -0.041 0.000 1.073 202 L CA 2.642 57.476 54.840 -0.010 0.000 0.748 202 L CB -0.981 41.090 42.059 0.021 0.000 0.891 202 L HN 0.444 nan 8.230 nan 0.000 0.431 203 T N -3.950 110.568 114.554 -0.059 0.000 3.014 203 T HA -0.040 4.309 4.350 -0.002 0.000 0.263 203 T C 1.798 176.426 174.700 -0.119 0.000 1.078 203 T CA 0.788 62.847 62.100 -0.067 0.000 1.135 203 T CB -0.591 68.244 68.868 -0.055 0.000 0.895 203 T HN 0.293 nan 8.240 nan 0.000 0.480 204 N N 1.681 120.240 118.700 -0.235 0.000 2.166 204 N HA 0.002 4.741 4.740 -0.002 0.000 0.186 204 N C 2.086 177.520 175.510 -0.126 0.000 1.019 204 N CA 0.956 53.851 53.050 -0.259 0.000 0.856 204 N CB -0.240 37.969 38.487 -0.465 0.000 0.993 204 N HN 0.529 nan 8.380 nan 0.000 0.426 205 R N 0.345 120.782 120.500 -0.104 0.000 2.073 205 R HA -0.008 4.331 4.340 -0.002 0.000 0.229 205 R C 2.443 178.721 176.300 -0.037 0.000 1.120 205 R CA 1.481 57.543 56.100 -0.064 0.000 0.967 205 R CB -0.274 29.984 30.300 -0.070 0.000 0.862 205 R HN 0.312 nan 8.270 nan 0.000 0.436 206 S N 0.950 116.613 115.700 -0.061 0.000 2.387 206 S HA -0.070 4.399 4.470 -0.002 0.000 0.226 206 S C 1.647 176.182 174.600 -0.108 0.000 1.026 206 S CA 0.923 59.043 58.200 -0.133 0.000 0.972 206 S CB -0.253 62.880 63.200 -0.111 0.000 0.814 206 S HN 0.206 nan 8.310 nan 0.000 0.477 207 N N 2.747 121.451 118.700 0.007 0.000 2.205 207 N HA 0.042 4.781 4.740 -0.002 0.000 0.186 207 N C 1.895 177.411 175.510 0.010 0.000 1.015 207 N CA 1.466 54.541 53.050 0.042 0.000 0.862 207 N CB -0.906 37.633 38.487 0.087 0.000 0.986 207 N HN 0.650 nan 8.380 nan 0.000 0.429 208 A N 0.929 123.762 122.820 0.023 0.000 1.841 208 A HA -0.134 4.185 4.320 -0.002 0.000 0.214 208 A C 2.127 179.742 177.584 0.052 0.000 1.195 208 A CA 1.074 53.129 52.037 0.029 0.000 0.611 208 A CB -1.179 17.835 19.000 0.023 0.000 0.835 208 A HN 0.586 nan 8.150 nan 0.000 0.443 209 W N 0.320 121.546 121.300 -0.123 0.000 2.355 209 W HA -0.232 4.427 4.660 -0.001 0.000 0.309 209 W C 2.024 178.523 176.519 -0.033 0.000 1.206 209 W CA 2.015 59.296 57.345 -0.106 0.000 1.284 209 W CB -0.578 28.779 29.460 -0.172 0.000 1.145 209 W HN 0.534 nan 8.180 nan 0.000 0.502 210 H N 0.349 119.291 119.070 -0.214 0.000 2.426 210 H HA -0.126 4.429 4.556 -0.002 0.000 0.298 210 H C 1.409 176.545 175.328 -0.320 0.000 1.107 210 H CA 1.681 57.535 56.048 -0.323 0.000 1.298 210 H CB -0.469 29.225 29.762 -0.113 0.000 1.377 210 H HN 0.316 nan 8.280 nan 0.000 0.519 211 N N -0.297 118.326 118.700 -0.127 0.000 2.171 211 N HA 0.075 4.813 4.740 -0.002 0.000 0.212 211 N C 0.228 175.637 175.510 -0.169 0.000 1.184 211 N CA -0.030 52.940 53.050 -0.134 0.000 0.888 211 N CB 1.495 39.910 38.487 -0.120 0.000 1.038 211 N HN 0.155 nan 8.380 nan 0.000 0.517 212 L N 1.052 122.155 121.223 -0.200 0.000 3.601 212 L HA -0.213 4.126 4.340 -0.002 0.000 0.469 212 L C -0.267 176.515 176.870 -0.147 0.000 1.294 212 L CA 0.488 55.207 54.840 -0.202 0.000 0.829 212 L CB -1.713 40.120 42.059 -0.375 0.000 1.628 212 L HN 0.312 nan 8.230 nan 0.000 0.868 213 M N -2.714 116.850 119.600 -0.060 0.000 2.593 213 M HA 0.611 5.089 4.480 -0.002 0.000 0.290 213 M C -0.591 175.727 176.300 0.031 0.000 1.244 213 M CA -0.993 54.305 55.300 -0.003 0.000 0.857 213 M CB 1.686 34.289 32.600 0.005 0.000 1.738 213 M HN -0.060 nan 8.290 nan 0.000 0.461 214 Y N 0.770 121.131 120.300 0.101 0.000 2.397 214 Y HA 0.441 4.990 4.550 -0.002 0.000 0.335 214 Y C 0.796 176.738 175.900 0.069 0.000 1.213 214 Y CA 0.371 58.517 58.100 0.078 0.000 1.391 214 Y CB 0.975 39.464 38.460 0.049 0.000 1.293 214 Y HN 0.700 nan 8.280 nan 0.000 0.557 215 T N -0.445 114.222 114.554 0.190 0.000 2.824 215 T HA 0.705 5.054 4.350 -0.002 0.000 0.282 215 T C -1.126 173.596 174.700 0.037 0.000 0.993 215 T CA -0.879 61.287 62.100 0.110 0.000 0.967 215 T CB 1.041 69.941 68.868 0.053 0.000 0.960 215 T HN 0.322 nan 8.240 nan 0.000 0.441 216 V N 3.071 122.978 119.914 -0.012 0.000 2.407 216 V HA 0.659 4.778 4.120 -0.002 0.000 0.291 216 V C -0.314 175.732 176.094 -0.079 0.000 1.018 216 V CA -0.646 61.628 62.300 -0.045 0.000 0.842 216 V CB 1.409 33.206 31.823 -0.044 0.000 0.996 216 V HN 1.118 nan 8.190 nan 0.000 0.426 217 S N 3.427 119.091 115.700 -0.061 0.000 2.547 217 S HA 0.795 5.264 4.470 -0.002 0.000 0.281 217 S C -0.923 173.834 174.600 0.262 0.000 1.118 217 S CA -0.653 57.541 58.200 -0.010 0.000 0.947 217 S CB 2.281 65.271 63.200 -0.350 0.000 1.053 217 S HN 0.573 nan 8.310 nan 0.000 0.482 218 V N 2.821 122.946 119.914 0.352 0.000 2.808 218 V HA 0.598 4.717 4.120 -0.002 0.000 0.308 218 V C -1.282 174.939 176.094 0.211 0.000 1.099 218 V CA -0.656 61.826 62.300 0.304 0.000 0.920 218 V CB 2.266 34.154 31.823 0.109 0.000 1.014 218 V HN 0.941 nan 8.190 nan 0.000 0.425 219 N N 3.815 122.520 118.700 0.009 0.000 2.384 219 N HA 0.621 5.360 4.740 -0.002 0.000 0.301 219 N C -0.882 174.619 175.510 -0.016 0.000 1.133 219 N CA -0.671 52.302 53.050 -0.128 0.000 0.853 219 N CB 1.393 39.573 38.487 -0.512 0.000 1.241 219 N HN 0.602 nan 8.380 nan 0.000 0.502 220 L N 2.091 123.328 121.223 0.023 0.000 2.543 220 L HA 0.066 4.405 4.340 -0.002 0.000 0.285 220 L C 1.017 177.934 176.870 0.078 0.000 1.236 220 L CA 0.736 55.617 54.840 0.068 0.000 0.871 220 L CB 0.355 42.450 42.059 0.060 0.000 1.121 220 L HN 0.861 nan 8.230 nan 0.000 0.501 221 A N 3.274 126.132 122.820 0.064 0.000 2.085 221 A HA 0.414 4.733 4.320 -0.002 0.000 0.208 221 A C 1.078 178.736 177.584 0.124 0.000 1.191 221 A CA 0.591 52.689 52.037 0.102 0.000 0.799 221 A CB -0.532 18.467 19.000 -0.002 0.000 0.877 221 A HN 0.742 nan 8.150 nan 0.000 0.473 229 Y N -0.247 119.997 120.300 -0.094 0.000 2.400 229 Y HA 0.520 5.069 4.550 -0.002 0.000 0.335 229 Y C -0.546 174.947 175.900 -0.679 0.000 1.066 229 Y CA -1.066 56.880 58.100 -0.257 0.000 1.285 229 Y CB 0.350 38.686 38.460 -0.207 0.000 1.103 229 Y HN -0.030 nan 8.280 nan 0.000 0.490 230 F N -0.523 119.488 119.950 0.102 0.000 1.855 230 F HA 0.379 4.905 4.527 -0.002 0.000 0.228 230 F C 1.713 177.497 175.800 -0.027 0.000 1.236 230 F CA -0.275 57.744 58.000 0.032 0.000 1.308 230 F CB -0.545 38.454 39.000 -0.002 0.000 1.877 230 F HN 0.421 nan 8.300 nan 0.000 0.272 231 G N 2.551 111.443 108.800 0.155 0.000 2.368 231 G HA2 0.033 3.992 3.960 -0.002 0.000 0.247 231 G HA3 0.033 3.992 3.960 -0.002 0.000 0.247 231 G C -0.133 174.772 174.900 0.008 0.000 0.855 231 G CA 0.179 45.279 45.100 -0.000 0.000 0.943 231 G HN 0.363 nan 8.290 nan 0.000 0.374 232 E N 2.285 122.447 120.200 -0.064 0.000 3.651 232 E HA 0.236 4.585 4.350 -0.002 0.000 0.220 232 E C 0.968 177.755 176.600 0.312 0.000 1.222 232 E CA -0.384 56.082 56.400 0.109 0.000 1.114 232 E CB 0.806 30.584 29.700 0.129 0.000 1.278 232 E HN 0.704 nan 8.360 nan 0.000 0.412 233 G N 1.721 110.657 108.800 0.227 0.000 2.187 233 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.239 233 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.239 233 G C 0.030 175.055 174.900 0.208 0.000 1.200 233 G CA 0.440 45.677 45.100 0.228 0.000 0.888 233 G HN 0.317 nan 8.290 nan 0.000 0.482 234 Q N 1.721 121.618 119.800 0.162 0.000 2.275 234 Q HA 0.418 4.757 4.340 -0.002 0.000 0.258 234 Q C -1.049 174.946 176.000 -0.008 0.000 0.960 234 Q CA -0.674 55.165 55.803 0.061 0.000 0.801 234 Q CB 1.367 30.114 28.738 0.014 0.000 1.302 234 Q HN 0.560 nan 8.270 nan 0.000 0.433 235 I N 3.276 123.845 120.570 -0.002 0.000 2.339 235 I HA 0.430 4.599 4.170 -0.002 0.000 0.290 235 I C -0.553 175.572 176.117 0.013 0.000 0.994 235 I CA -0.698 60.602 61.300 -0.001 0.000 1.191 235 I CB 1.348 39.339 38.000 -0.016 0.000 1.343 235 I HN 0.595 nan 8.210 nan 0.000 0.458 236 C N 4.933 124.251 119.300 0.029 0.000 2.411 236 C HA 0.398 4.857 4.460 -0.002 0.000 0.330 236 C C 0.571 175.573 174.990 0.019 0.000 1.224 236 C CA -0.699 58.322 59.018 0.005 0.000 1.770 236 C CB 1.089 28.811 27.740 -0.029 0.000 2.297 236 C HN 0.706 nan 8.230 nan 0.000 0.507 237 N N 0.558 119.202 118.700 -0.094 0.000 2.354 237 N HA 0.174 4.913 4.740 -0.002 0.000 0.246 237 N C 0.711 175.966 175.510 -0.425 0.000 1.285 237 N CA -0.504 52.347 53.050 -0.332 0.000 0.925 237 N CB 0.250 38.514 38.487 -0.370 0.000 1.174 237 N HN 0.596 nan 8.380 nan 0.000 0.478 238 F N -0.594 119.030 119.950 -0.544 0.000 2.546 238 F HA 0.119 4.645 4.527 -0.002 0.000 0.298 238 F C 1.301 177.033 175.800 -0.113 0.000 1.120 238 F CA 0.291 58.051 58.000 -0.401 0.000 1.456 238 F CB -0.490 38.197 39.000 -0.522 0.000 1.088 238 F HN 0.435 nan 8.300 nan 0.000 0.572 239 D N -0.601 119.653 120.400 -0.244 0.000 2.339 239 D HA 0.208 4.847 4.640 -0.002 0.000 0.217 239 D C 1.868 178.266 176.300 0.163 0.000 1.050 239 D CA 0.502 54.622 54.000 0.200 0.000 0.856 239 D CB -0.040 40.803 40.800 0.071 0.000 0.922 239 D HN 0.440 nan 8.370 nan 0.000 0.518 240 G N -0.311 108.511 108.800 0.035 0.000 2.176 240 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.232 240 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.232 240 G C 0.333 175.182 174.900 -0.084 0.000 0.986 240 G CA 0.205 45.307 45.100 0.004 0.000 0.643 240 G HN 0.434 nan 8.290 nan 0.000 0.522 241 T N 2.556 117.038 114.554 -0.120 0.000 2.851 241 T HA 0.467 4.815 4.350 -0.002 0.000 0.298 241 T C 0.661 175.313 174.700 -0.080 0.000 0.977 241 T CA 0.651 62.685 62.100 -0.110 0.000 1.126 241 T CB 1.249 70.044 68.868 -0.122 0.000 0.916 241 T HN 0.253 nan 8.240 nan 0.000 0.529 242 T N 4.657 119.175 114.554 -0.059 0.000 2.799 242 T HA 0.161 4.510 4.350 -0.002 0.000 0.296 242 T C 1.421 176.107 174.700 -0.023 0.000 0.947 242 T CA -0.247 61.832 62.100 -0.035 0.000 1.141 242 T CB 0.240 69.093 68.868 -0.025 0.000 0.891 242 T HN 0.425 nan 8.240 nan 0.000 0.533 243 L N 3.290 124.508 121.223 -0.008 0.000 2.316 243 L HA 0.260 4.599 4.340 -0.002 0.000 0.207 243 L C 0.255 177.132 176.870 0.012 0.000 1.070 243 L CA 0.255 55.097 54.840 0.004 0.000 0.820 243 L CB 0.267 42.340 42.059 0.023 0.000 0.992 243 L HN 0.376 nan 8.230 nan 0.000 0.466 244 V N -0.441 119.481 119.914 0.013 0.000 2.841 244 V HA 0.492 4.611 4.120 -0.002 0.000 0.310 244 V C -1.216 174.902 176.094 0.040 0.000 1.090 244 V CA -0.596 61.718 62.300 0.024 0.000 0.930 244 V CB 2.005 33.833 31.823 0.008 0.000 1.014 244 V HN 0.065 nan 8.190 nan 0.000 0.425 245 Q N 1.830 121.669 119.800 0.065 0.000 2.263 245 Q HA 0.672 5.011 4.340 -0.002 0.000 0.266 245 Q C -0.284 175.799 176.000 0.138 0.000 1.002 245 Q CA 0.043 55.895 55.803 0.083 0.000 0.790 245 Q CB 1.967 30.734 28.738 0.048 0.000 1.272 245 Q HN 1.031 nan 8.270 nan 0.000 0.435 246 G N 2.429 111.323 108.800 0.156 0.000 2.504 246 G HA2 0.362 4.321 3.960 -0.002 0.000 0.288 246 G HA3 0.362 4.321 3.960 -0.002 0.000 0.288 246 G C -0.389 174.651 174.900 0.234 0.000 1.182 246 G CA -0.199 45.033 45.100 0.220 0.000 0.894 246 G HN 0.720 nan 8.290 nan 0.000 0.521 247 H N -0.176 118.941 119.070 0.080 0.000 3.188 247 H HA 0.297 4.852 4.556 -0.002 0.000 0.204 247 H C 0.603 175.978 175.328 0.078 0.000 1.565 247 H CA -0.628 55.464 56.048 0.074 0.000 1.695 247 H CB 1.041 30.841 29.762 0.062 0.000 1.392 247 H HN 0.284 nan 8.280 nan 0.000 0.965 248 R N 0.975 121.607 120.500 0.220 0.000 2.515 248 R HA 0.193 4.532 4.340 -0.002 0.000 0.294 248 R C -0.373 176.045 176.300 0.196 0.000 1.021 248 R CA -0.179 56.012 56.100 0.152 0.000 1.081 248 R CB 0.003 30.358 30.300 0.090 0.000 1.263 248 R HN 0.383 nan 8.270 nan 0.000 0.557 249 N N 2.306 121.127 118.700 0.201 0.000 2.498 249 N HA 0.243 4.982 4.740 -0.002 0.000 0.287 249 N C -2.587 172.989 175.510 0.110 0.000 1.097 249 N CA -1.605 51.575 53.050 0.217 0.000 0.973 249 N CB 1.469 40.070 38.487 0.190 0.000 1.153 249 N HN -0.168 nan 8.380 nan 0.000 0.472 250 P HA -0.008 nan 4.420 nan 0.000 0.269 250 P C -0.369 176.944 177.300 0.021 0.000 1.209 250 P CA 0.274 63.271 63.100 -0.171 0.000 0.776 250 P CB 0.232 31.716 31.700 -0.361 0.000 0.876 251 W N -1.549 119.763 121.300 0.020 0.000 2.062 251 W HA -0.201 4.458 4.660 -0.002 0.000 0.257 251 W C 0.215 176.776 176.519 0.070 0.000 1.024 251 W CA 0.110 57.483 57.345 0.046 0.000 0.471 251 W CB -1.980 27.493 29.460 0.022 0.000 2.039 251 W HN 0.404 nan 8.180 nan 0.000 1.321 252 E N 1.371 121.715 120.200 0.240 0.000 2.480 252 E HA 0.049 4.398 4.350 -0.002 0.000 0.258 252 E C 0.473 177.171 176.600 0.164 0.000 0.984 252 E CA 0.099 56.609 56.400 0.183 0.000 0.930 252 E CB 0.327 30.115 29.700 0.146 0.000 0.936 252 E HN -0.052 nan 8.360 nan 0.000 0.466 253 I N 4.372 125.035 120.570 0.154 0.000 2.307 253 I HA 0.134 4.303 4.170 -0.002 0.000 0.289 253 I C -0.017 176.117 176.117 0.028 0.000 1.021 253 I CA -0.579 60.779 61.300 0.096 0.000 1.224 253 I CB 0.854 38.944 38.000 0.150 0.000 1.376 253 I HN 0.170 nan 8.210 nan 0.000 0.470 254 V N 6.822 126.732 119.914 -0.006 0.000 2.368 254 V HA 0.285 4.404 4.120 -0.002 0.000 0.266 254 V C 0.731 176.758 176.094 -0.112 0.000 1.045 254 V CA -0.142 62.144 62.300 -0.023 0.000 0.899 254 V CB 1.007 32.843 31.823 0.021 0.000 1.006 254 V HN 0.913 nan 8.190 nan 0.000 0.470 255 T N 1.872 116.335 114.554 -0.151 0.000 2.908 255 T HA 0.932 5.281 4.350 -0.002 0.000 0.290 255 T C -0.141 174.461 174.700 -0.163 0.000 1.034 255 T CA -0.408 61.549 62.100 -0.239 0.000 1.010 255 T CB 2.237 70.832 68.868 -0.455 0.000 1.068 255 T HN 1.033 nan 8.240 nan 0.000 0.481 256 G N 0.409 109.093 108.800 -0.195 0.000 2.556 256 G HA2 0.462 4.421 3.960 -0.002 0.000 0.294 256 G HA3 0.462 4.421 3.960 -0.002 0.000 0.294 256 G C -1.807 172.921 174.900 -0.286 0.000 1.516 256 G CA -0.882 44.112 45.100 -0.176 0.000 0.824 256 G HN 0.836 nan 8.290 nan 0.000 0.535 257 E N 0.303 120.328 120.200 -0.292 0.000 2.259 257 E HA 0.491 4.840 4.350 -0.002 0.000 0.281 257 E C 0.166 176.327 176.600 -0.732 0.000 1.037 257 E CA -0.454 55.636 56.400 -0.517 0.000 0.854 257 E CB 0.654 30.091 29.700 -0.438 0.000 1.051 257 E HN 0.285 nan 8.360 nan 0.000 0.409 258 I N 5.113 125.028 120.570 -1.090 0.000 2.412 258 I HA 0.177 4.346 4.170 -0.002 0.000 0.296 258 I C -0.686 174.756 176.117 -1.124 0.000 0.987 258 I CA -0.707 59.855 61.300 -1.231 0.000 1.180 258 I CB 0.840 37.925 38.000 -1.526 0.000 1.340 258 I HN 0.582 nan 8.210 nan 0.000 0.455 259 Y N 6.473 126.495 120.300 -0.463 0.000 2.919 259 Y HA 0.330 4.879 4.550 -0.001 0.000 0.341 259 Y C -1.707 174.232 175.900 0.064 0.000 1.045 259 Y CA -2.003 56.046 58.100 -0.085 0.000 1.218 259 Y CB 0.564 39.079 38.460 0.092 0.000 1.137 259 Y HN 0.431 nan 8.280 nan 0.000 0.577 260 P HA -0.163 nan 4.420 nan 0.000 0.220 260 P C 1.587 178.977 177.300 0.150 0.000 1.148 260 P CA 1.125 64.327 63.100 0.170 0.000 0.803 260 P CB 0.532 32.305 31.700 0.121 0.000 0.782 261 K N -0.645 119.829 120.400 0.123 0.000 2.211 261 K HA 0.033 4.352 4.320 -0.002 0.000 0.203 261 K C 1.919 178.512 176.600 -0.011 0.000 1.050 261 K CA 1.242 57.558 56.287 0.048 0.000 0.945 261 K CB -0.784 31.751 32.500 0.057 0.000 0.732 261 K HN 0.072 nan 8.250 nan 0.000 0.451 262 M N -0.977 118.645 119.600 0.038 0.000 2.254 262 M HA -0.018 4.461 4.480 -0.002 0.000 0.265 262 M C 2.015 177.964 176.300 -0.585 0.000 1.066 262 M CA 1.313 56.550 55.300 -0.105 0.000 1.123 262 M CB -0.082 32.607 32.600 0.149 0.000 1.388 262 M HN 0.185 nan 8.290 nan 0.000 0.425 263 A N 0.464 122.991 122.820 -0.489 0.000 1.898 263 A HA -0.167 4.152 4.320 -0.002 0.000 0.216 263 A C 1.705 178.989 177.584 -0.499 0.000 1.181 263 A CA 1.823 53.421 52.037 -0.730 0.000 0.620 263 A CB -0.602 18.268 19.000 -0.215 0.000 0.819 263 A HN 0.347 nan 8.150 nan 0.000 0.442 264 D N 0.329 120.569 120.400 -0.267 0.000 2.097 264 D HA -0.132 4.507 4.640 -0.002 0.000 0.195 264 D C 1.607 177.767 176.300 -0.233 0.000 0.989 264 D CA 1.337 55.216 54.000 -0.201 0.000 0.827 264 D CB -0.434 40.300 40.800 -0.109 0.000 0.966 264 D HN 0.358 nan 8.370 nan 0.000 0.456 265 N N 0.836 119.394 118.700 -0.237 0.000 2.120 265 N HA -0.102 4.637 4.740 -0.002 0.000 0.188 265 N C 1.730 177.085 175.510 -0.259 0.000 1.024 265 N CA 1.298 54.234 53.050 -0.190 0.000 0.852 265 N CB -0.480 37.933 38.487 -0.125 0.000 1.003 265 N HN 0.136 nan 8.380 nan 0.000 0.424 266 A N 1.306 123.809 122.820 -0.528 0.000 1.908 266 A HA -0.124 4.195 4.320 -0.002 0.000 0.218 266 A C 2.231 179.425 177.584 -0.651 0.000 1.181 266 A CA 1.332 52.838 52.037 -0.885 0.000 0.627 266 A CB -0.434 17.663 19.000 -1.506 0.000 0.818 266 A HN 0.244 nan 8.150 nan 0.000 0.445 267 R N -0.721 119.499 120.500 -0.467 0.000 2.092 267 R HA 0.018 4.357 4.340 -0.002 0.000 0.231 267 R C 1.875 178.075 176.300 -0.166 0.000 1.119 267 R CA 1.385 57.321 56.100 -0.274 0.000 0.970 267 R CB -0.367 29.797 30.300 -0.227 0.000 0.864 267 R HN 0.515 nan 8.270 nan 0.000 0.440 268 L N -0.705 120.425 121.223 -0.154 0.000 2.270 268 L HA 0.020 4.358 4.340 -0.002 0.000 0.210 268 L C 1.794 178.625 176.870 -0.064 0.000 1.104 268 L CA 0.807 55.580 54.840 -0.112 0.000 0.804 268 L CB 0.112 42.112 42.059 -0.099 0.000 0.937 268 L HN 0.068 nan 8.230 nan 0.000 0.450 269 S N -2.217 113.484 115.700 0.002 0.000 2.497 269 S HA 0.058 4.527 4.470 -0.002 0.000 0.221 269 S C 0.051 174.788 174.600 0.228 0.000 1.037 269 S CA -0.365 57.894 58.200 0.099 0.000 0.920 269 S CB 0.086 63.366 63.200 0.133 0.000 0.800 269 S HN 0.196 nan 8.310 nan 0.000 0.505 270 W N 2.120 123.387 121.300 -0.055 0.000 2.190 270 W HA 0.544 5.203 4.660 -0.001 0.000 0.330 270 W C 1.332 177.841 176.519 -0.016 0.000 1.299 270 W CA -0.610 56.726 57.345 -0.015 0.000 1.215 270 W CB 0.093 29.557 29.460 0.006 0.000 1.147 270 W HN 0.198 nan 8.180 nan 0.000 0.563 271 G N 1.494 110.390 108.800 0.160 0.000 2.865 271 G HA2 -0.037 3.922 3.960 -0.002 0.000 0.204 271 G HA3 -0.037 3.922 3.960 -0.002 0.000 0.204 271 G C 1.202 176.193 174.900 0.152 0.000 1.140 271 G CA -0.035 45.147 45.100 0.136 0.000 0.842 271 G HN 0.414 nan 8.290 nan 0.000 0.631 272 L N 0.436 121.697 121.223 0.062 0.000 1.994 272 L HA 0.014 4.353 4.340 -0.002 0.000 0.208 272 L C 2.106 179.054 176.870 0.130 0.000 1.071 272 L CA 1.307 56.180 54.840 0.055 0.000 0.745 272 L CB -0.200 41.843 42.059 -0.027 0.000 0.892 272 L HN 0.194 nan 8.230 nan 0.000 0.431 273 E N -0.732 119.577 120.200 0.182 0.000 2.437 273 E HA 0.025 4.374 4.350 -0.002 0.000 0.195 273 E C 0.118 176.934 176.600 0.360 0.000 1.029 273 E CA -0.148 56.456 56.400 0.341 0.000 0.948 273 E CB -0.156 29.873 29.700 0.549 0.000 1.082 273 E HN 0.126 nan 8.360 nan 0.000 0.456 274 N N 1.311 120.207 118.700 0.327 0.000 3.178 274 N HA 0.048 4.787 4.740 -0.002 0.000 0.300 274 N C -0.224 175.389 175.510 0.172 0.000 1.242 274 N CA 0.086 53.281 53.050 0.242 0.000 1.192 274 N CB -0.206 38.430 38.487 0.248 0.000 1.463 274 N HN 0.280 nan 8.380 nan 0.000 0.539 275 N N 0.960 119.688 118.700 0.046 0.000 2.244 275 N HA -0.075 4.664 4.740 -0.002 0.000 0.183 275 N C 1.767 177.304 175.510 0.044 0.000 1.016 275 N CA 0.476 53.543 53.050 0.029 0.000 0.866 275 N CB 0.378 38.819 38.487 -0.076 0.000 0.980 275 N HN 0.420 nan 8.380 nan 0.000 0.430 276 I N 0.018 120.601 120.570 0.021 0.000 2.361 276 I HA -0.295 3.874 4.170 -0.002 0.000 0.251 276 I C 1.942 178.150 176.117 0.152 0.000 1.133 276 I CA 1.162 62.490 61.300 0.048 0.000 1.413 276 I CB 0.035 38.038 38.000 0.006 0.000 1.073 276 I HN 0.191 nan 8.210 nan 0.000 0.424 277 Y N 1.593 121.950 120.300 0.095 0.000 2.243 277 Y HA -0.170 4.379 4.550 -0.002 0.000 0.293 277 Y C 2.273 178.358 175.900 0.309 0.000 1.124 277 Y CA 1.494 59.709 58.100 0.193 0.000 1.159 277 Y CB -0.291 38.235 38.460 0.110 0.000 1.008 277 Y HN 0.207 nan 8.280 nan 0.000 0.527 278 N N 0.677 119.553 118.700 0.293 0.000 2.272 278 N HA -0.182 4.557 4.740 -0.002 0.000 0.185 278 N C 1.837 177.389 175.510 0.071 0.000 1.014 278 N CA 1.283 54.460 53.050 0.211 0.000 0.870 278 N CB -0.604 37.994 38.487 0.186 0.000 0.975 278 N HN 0.405 nan 8.380 nan 0.000 0.433 279 L N 0.785 122.026 121.223 0.031 0.000 2.042 279 L HA -0.030 4.309 4.340 -0.002 0.000 0.210 279 L C 1.819 178.632 176.870 -0.094 0.000 1.076 279 L CA 1.826 56.650 54.840 -0.027 0.000 0.749 279 L CB -0.892 41.147 42.059 -0.035 0.000 0.893 279 L HN 0.152 nan 8.230 nan 0.000 0.432 280 G N -3.162 105.528 108.800 -0.183 0.000 3.088 280 G HA2 0.015 3.974 3.960 -0.002 0.000 0.217 280 G HA3 0.015 3.974 3.960 -0.002 0.000 0.217 280 G C -0.395 174.110 174.900 -0.658 0.000 1.159 280 G CA 0.087 44.949 45.100 -0.396 0.000 0.760 280 G HN 0.615 nan 8.290 nan 0.000 0.550 281 H N -0.134 118.862 119.070 -0.123 0.000 2.439 281 H HA 0.335 4.890 4.556 -0.002 0.000 0.228 281 H C -0.079 175.271 175.328 0.036 0.000 1.423 281 H CA -0.814 55.191 56.048 -0.072 0.000 1.386 281 H CB 0.291 29.881 29.762 -0.287 0.000 1.641 281 H HN 0.031 nan 8.280 nan 0.000 0.508 282 R N 0.916 121.440 120.500 0.040 0.000 2.484 282 R HA 0.271 4.610 4.340 -0.002 0.000 0.293 282 R C 0.714 177.014 176.300 -0.001 0.000 1.023 282 R CA 0.603 56.709 56.100 0.011 0.000 1.037 282 R CB 0.322 30.610 30.300 -0.021 0.000 0.951 282 R HN 0.810 nan 8.270 nan 0.000 0.418 283 G N 3.528 112.286 108.800 -0.071 0.000 2.370 283 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.293 283 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.293 283 G C 0.247 175.105 174.900 -0.070 0.000 0.992 283 G CA 0.704 45.727 45.100 -0.127 0.000 1.247 283 G HN 0.898 nan 8.290 nan 0.000 0.505 284 Y N -1.996 118.345 120.300 0.069 0.000 2.571 284 Y HA 0.291 4.840 4.550 -0.002 0.000 0.294 284 Y C 1.955 177.887 175.900 0.052 0.000 1.141 284 Y CA 0.667 58.810 58.100 0.073 0.000 1.308 284 Y CB -0.413 38.130 38.460 0.138 0.000 1.002 284 Y HN 0.198 nan 8.280 nan 0.000 0.551 285 V N 0.658 120.607 119.914 0.057 0.000 2.407 285 V HA -0.107 4.012 4.120 -0.002 0.000 0.245 285 V C 2.611 178.735 176.094 0.050 0.000 1.041 285 V CA 1.580 63.929 62.300 0.082 0.000 1.040 285 V CB -0.994 30.825 31.823 -0.007 0.000 0.671 285 V HN 0.548 nan 8.190 nan 0.000 0.455 286 A N -0.670 122.158 122.820 0.013 0.000 2.021 286 A HA 0.043 4.362 4.320 -0.002 0.000 0.216 286 A C 1.413 179.011 177.584 0.023 0.000 1.163 286 A CA 0.707 52.751 52.037 0.011 0.000 0.676 286 A CB 0.037 19.033 19.000 -0.007 0.000 0.818 286 A HN 0.407 nan 8.150 nan 0.000 0.453 287 K N 0.703 121.126 120.400 0.038 0.000 2.664 287 K HA 0.355 4.674 4.320 -0.002 0.000 0.234 287 K C -3.211 173.433 176.600 0.075 0.000 0.980 287 K CA -2.238 54.070 56.287 0.035 0.000 0.996 287 K CB 1.465 33.966 32.500 0.003 0.000 1.190 287 K HN -0.074 nan 8.250 nan 0.000 0.479 288 P HA -0.035 nan 4.420 nan 0.000 0.261 288 P C 0.599 177.957 177.300 0.096 0.000 1.173 288 P CA 1.349 64.511 63.100 0.103 0.000 0.760 288 P CB 0.708 32.448 31.700 0.067 0.000 0.783 289 G N 2.204 111.088 108.800 0.139 0.000 2.267 289 G HA2 -0.035 3.924 3.960 -0.002 0.000 0.257 289 G HA3 -0.035 3.924 3.960 -0.002 0.000 0.257 289 G C 0.545 175.560 174.900 0.191 0.000 0.998 289 G CA 0.285 45.489 45.100 0.173 0.000 0.620 289 G HN 1.056 nan 8.290 nan 0.000 0.529 290 G N -0.635 108.243 108.800 0.130 0.000 2.755 290 G HA2 0.290 4.249 3.960 -0.002 0.000 0.686 290 G HA3 0.290 4.249 3.960 -0.002 0.000 0.686 290 G C -0.390 174.372 174.900 -0.230 0.000 1.427 290 G CA 0.806 45.947 45.100 0.068 0.000 0.873 290 G HN 1.729 nan 8.290 nan 0.000 0.580 291 E N 0.195 120.300 120.200 -0.159 0.000 2.265 291 E HA 0.431 4.780 4.350 -0.002 0.000 0.272 291 E C 1.263 177.743 176.600 -0.200 0.000 1.067 291 E CA 0.142 56.420 56.400 -0.204 0.000 0.900 291 E CB 0.093 29.737 29.700 -0.093 0.000 1.017 291 E HN 0.575 nan 8.360 nan 0.000 0.431 292 H N 1.902 120.929 119.070 -0.071 0.000 2.502 292 H HA 0.024 4.579 4.556 -0.002 0.000 0.283 292 H C -0.007 175.247 175.328 -0.123 0.000 1.015 292 H CA 0.621 56.585 56.048 -0.140 0.000 1.298 292 H CB 0.346 30.037 29.762 -0.118 0.000 1.411 292 H HN 0.434 nan 8.280 nan 0.000 0.556 293 D N 0.363 120.770 120.400 0.012 0.000 2.317 293 D HA 0.139 4.778 4.640 -0.002 0.000 0.252 293 D C 0.922 177.200 176.300 -0.037 0.000 1.174 293 D CA 0.035 54.023 54.000 -0.020 0.000 0.866 293 D CB 1.092 41.882 40.800 -0.016 0.000 1.127 293 D HN 0.266 nan 8.370 nan 0.000 0.467 294 A N 3.284 126.075 122.820 -0.050 0.000 2.066 294 A HA 0.274 4.593 4.320 -0.002 0.000 0.218 294 A C 1.716 179.285 177.584 -0.024 0.000 1.157 294 A CA 0.859 52.870 52.037 -0.044 0.000 0.670 294 A CB -0.645 18.320 19.000 -0.059 0.000 0.804 294 A HN 1.166 nan 8.150 nan 0.000 0.453 295 G N -1.204 107.581 108.800 -0.025 0.000 2.198 295 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.257 295 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.257 295 G C -0.169 174.733 174.900 0.003 0.000 1.042 295 G CA 0.359 45.452 45.100 -0.011 0.000 0.791 295 G HN 0.572 nan 8.290 nan 0.000 0.502 296 L N 0.490 121.708 121.223 -0.008 0.000 2.325 296 L HA 0.474 4.813 4.340 -0.002 0.000 0.281 296 L C 1.814 178.682 176.870 -0.003 0.000 1.004 296 L CA -0.384 54.472 54.840 0.027 0.000 0.823 296 L CB 1.549 43.637 42.059 0.048 0.000 1.236 296 L HN 0.308 nan 8.230 nan 0.000 0.415 297 T N -1.567 113.013 114.554 0.045 0.000 2.904 297 T HA -0.223 4.126 4.350 -0.002 0.000 0.267 297 T C 1.633 176.357 174.700 0.041 0.000 1.059 297 T CA 1.366 63.481 62.100 0.025 0.000 1.137 297 T CB -0.390 68.493 68.868 0.025 0.000 0.879 297 T HN 0.671 nan 8.240 nan 0.000 0.467 298 Y N 1.652 121.950 120.300 -0.003 0.000 2.314 298 Y HA 0.177 4.726 4.550 -0.002 0.000 0.293 298 Y C 2.011 177.971 175.900 0.099 0.000 1.129 298 Y CA 0.156 58.281 58.100 0.040 0.000 1.201 298 Y CB -0.494 38.008 38.460 0.070 0.000 0.999 298 Y HN 0.069 nan 8.280 nan 0.000 0.541 299 I N 1.412 121.557 120.570 -0.709 0.000 2.226 299 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 299 I C 2.090 178.056 176.117 -0.252 0.000 1.100 299 I CA 1.527 62.457 61.300 -0.617 0.000 1.374 299 I CB -0.958 36.742 38.000 -0.501 0.000 1.057 299 I HN 0.357 nan 8.210 nan 0.000 0.413 300 K N 0.466 120.774 120.400 -0.153 0.000 2.062 300 K HA -0.146 4.173 4.320 -0.002 0.000 0.205 300 K C 1.719 178.297 176.600 -0.036 0.000 1.051 300 K CA 1.280 57.519 56.287 -0.079 0.000 0.941 300 K CB -0.088 32.379 32.500 -0.055 0.000 0.719 300 K HN 0.199 nan 8.250 nan 0.000 0.440 301 D N 1.035 121.432 120.400 -0.006 0.000 2.097 301 D HA -0.151 4.488 4.640 -0.002 0.000 0.195 301 D C 1.743 178.098 176.300 0.093 0.000 0.989 301 D CA 0.809 54.835 54.000 0.045 0.000 0.827 301 D CB -0.178 40.654 40.800 0.054 0.000 0.966 301 D HN -0.026 nan 8.370 nan 0.000 0.456 302 L N 0.586 121.887 121.223 0.129 0.000 2.093 302 L HA 0.012 4.351 4.340 -0.002 0.000 0.208 302 L C 2.024 178.913 176.870 0.032 0.000 1.085 302 L CA 1.414 56.332 54.840 0.129 0.000 0.755 302 L CB -0.735 41.398 42.059 0.123 0.000 0.904 302 L HN -0.015 nan 8.230 nan 0.000 0.435 303 A N -0.592 122.218 122.820 -0.016 0.000 1.933 303 A HA -0.070 4.249 4.320 -0.002 0.000 0.218 303 A C 2.303 179.882 177.584 -0.009 0.000 1.175 303 A CA 1.622 53.641 52.037 -0.030 0.000 0.628 303 A CB -0.960 18.006 19.000 -0.057 0.000 0.814 303 A HN 0.511 nan 8.150 nan 0.000 0.444 304 A N -1.988 120.833 122.820 0.002 0.000 2.218 304 A HA 0.417 4.736 4.320 -0.002 0.000 0.209 304 A C 1.739 179.336 177.584 0.022 0.000 1.168 304 A CA 1.177 53.218 52.037 0.007 0.000 0.804 304 A CB -0.838 18.164 19.000 0.004 0.000 0.834 304 A HN 1.924 nan 8.150 nan 0.000 0.482 305 G N 0.368 109.191 108.800 0.039 0.000 2.160 305 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.244 305 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.244 305 G C 0.344 175.284 174.900 0.067 0.000 1.022 305 G CA 0.616 45.747 45.100 0.052 0.000 0.741 305 G HN 0.958 nan 8.290 nan 0.000 0.508 306 K N -0.693 119.753 120.400 0.077 0.000 2.726 306 K HA 0.399 4.718 4.320 -0.002 0.000 0.209 306 K C 0.300 176.952 176.600 0.086 0.000 1.082 306 K CA -0.979 55.345 56.287 0.062 0.000 1.081 306 K CB 0.509 33.024 32.500 0.025 0.000 0.830 306 K HN 0.297 nan 8.250 nan 0.000 0.470 307 Y N 2.978 123.285 120.300 0.013 0.000 2.605 307 Y HA 0.016 4.564 4.550 -0.002 0.000 0.336 307 Y C -0.545 175.344 175.900 -0.018 0.000 1.111 307 Y CA 0.570 58.684 58.100 0.023 0.000 1.422 307 Y CB 0.456 38.956 38.460 0.066 0.000 1.193 307 Y HN 0.144 nan 8.280 nan 0.000 0.526 308 K N 7.412 127.617 120.400 -0.326 0.000 2.565 308 K HA 0.398 4.717 4.320 -0.002 0.000 0.249 308 K C -1.793 174.513 176.600 -0.490 0.000 0.958 308 K CA -0.649 55.465 56.287 -0.287 0.000 0.806 308 K CB 0.955 33.359 32.500 -0.160 0.000 1.194 308 K HN 0.724 nan 8.250 nan 0.000 0.434 309 L N 5.773 126.660 121.223 -0.560 0.000 2.349 309 L HA 0.310 4.649 4.340 -0.002 0.000 0.275 309 L C -1.603 174.809 176.870 -0.763 0.000 1.115 309 L CA -2.058 52.244 54.840 -0.897 0.000 0.820 309 L CB 0.953 42.234 42.059 -1.297 0.000 1.135 309 L HN 0.544 nan 8.230 nan 0.000 0.445 310 P HA -0.139 nan 4.420 nan 0.000 0.223 310 P C 0.466 177.756 177.300 -0.016 0.000 1.144 310 P CA 1.123 64.093 63.100 -0.216 0.000 0.783 310 P CB -0.007 31.681 31.700 -0.021 0.000 0.771 311 W N -1.854 119.473 121.300 0.044 0.000 3.005 311 W HA 0.435 5.094 4.660 -0.002 0.000 0.374 311 W C 1.065 177.632 176.519 0.080 0.000 1.076 311 W CA -0.399 57.006 57.345 0.101 0.000 1.794 311 W CB -1.031 28.481 29.460 0.087 0.000 1.113 311 W HN -0.151 nan 8.180 nan 0.000 0.584 312 E N 1.364 121.504 120.200 -0.100 0.000 2.204 312 E HA -0.206 4.143 4.350 -0.002 0.000 0.195 312 E C 1.035 177.630 176.600 -0.008 0.000 0.990 312 E CA 1.618 57.990 56.400 -0.046 0.000 0.821 312 E CB -0.028 29.595 29.700 -0.128 0.000 0.750 312 E HN 0.251 nan 8.360 nan 0.000 0.477 313 D N -0.190 120.159 120.400 -0.086 0.000 2.178 313 D HA -0.116 4.523 4.640 -0.002 0.000 0.201 313 D C 1.327 177.455 176.300 -0.286 0.000 0.980 313 D CA 1.052 54.910 54.000 -0.237 0.000 0.842 313 D CB -0.068 40.490 40.800 -0.404 0.000 0.948 313 D HN 0.358 nan 8.370 nan 0.000 0.472 314 H N -1.038 118.091 119.070 0.099 0.000 2.549 314 H HA 0.241 4.796 4.556 -0.002 0.000 0.279 314 H C 0.638 176.027 175.328 0.102 0.000 1.018 314 H CA -0.157 55.947 56.048 0.092 0.000 1.175 314 H CB 0.302 30.121 29.762 0.095 0.000 1.485 314 H HN 0.149 nan 8.280 nan 0.000 0.543 315 M N 0.966 120.684 119.600 0.195 0.000 2.238 315 M HA 0.021 4.500 4.480 -0.002 0.000 0.347 315 M C 1.303 177.668 176.300 0.109 0.000 1.173 315 M CA 0.428 55.832 55.300 0.173 0.000 1.147 315 M CB 1.324 34.038 32.600 0.190 0.000 1.547 315 M HN 0.047 nan 8.290 nan 0.000 0.455 316 K N 2.200 122.656 120.400 0.093 0.000 2.067 316 K HA 0.176 4.495 4.320 -0.002 0.000 0.203 316 K C 0.066 176.695 176.600 0.049 0.000 1.048 316 K CA 0.971 57.294 56.287 0.060 0.000 0.954 316 K CB 0.195 32.722 32.500 0.044 0.000 0.737 316 K HN 0.537 nan 8.250 nan 0.000 0.444 317 I N 1.797 122.402 120.570 0.058 0.000 2.330 317 I HA 0.128 4.297 4.170 -0.002 0.000 0.286 317 I C 0.284 176.439 176.117 0.063 0.000 1.025 317 I CA -0.082 61.249 61.300 0.052 0.000 1.197 317 I CB 1.308 39.336 38.000 0.047 0.000 1.358 317 I HN 0.002 nan 8.210 nan 0.000 0.467 318 K N 3.766 124.198 120.400 0.052 0.000 2.517 318 K HA 0.181 4.500 4.320 -0.002 0.000 0.210 318 K C -0.743 175.881 176.600 0.040 0.000 1.166 318 K CA -0.134 56.184 56.287 0.052 0.000 1.030 318 K CB 0.726 33.254 32.500 0.046 0.000 0.974 318 K HN 0.723 nan 8.250 nan 0.000 0.585 319 D N -2.151 118.273 120.400 0.040 0.000 2.798 319 D HA 0.225 4.864 4.640 -0.002 0.000 0.308 319 D C 0.406 176.747 176.300 0.067 0.000 1.187 319 D CA -0.808 53.215 54.000 0.039 0.000 1.033 319 D CB 0.459 41.273 40.800 0.023 0.000 1.445 319 D HN -0.133 nan 8.370 nan 0.000 0.550 320 G N -1.296 107.560 108.800 0.094 0.000 3.605 320 G HA2 0.190 4.149 3.960 -0.002 0.000 0.277 320 G HA3 0.190 4.149 3.960 -0.002 0.000 0.277 320 G C 0.834 175.870 174.900 0.227 0.000 1.093 320 G CA 0.275 45.503 45.100 0.213 0.000 0.821 320 G HN 0.452 nan 8.290 nan 0.000 0.532 321 S N 0.029 115.781 115.700 0.088 0.000 2.423 321 S HA -0.024 4.445 4.470 -0.002 0.000 0.231 321 S C 2.124 176.703 174.600 -0.035 0.000 1.014 321 S CA 0.298 58.506 58.200 0.014 0.000 0.965 321 S CB -0.202 62.987 63.200 -0.017 0.000 0.785 321 S HN 0.299 nan 8.310 nan 0.000 0.495 322 I N -0.121 120.420 120.570 -0.047 0.000 2.361 322 I HA -0.134 4.035 4.170 -0.002 0.000 0.251 322 I C 1.199 177.090 176.117 -0.376 0.000 1.133 322 I CA 1.249 62.417 61.300 -0.219 0.000 1.413 322 I CB -0.155 37.678 38.000 -0.278 0.000 1.073 322 I HN 0.302 nan 8.210 nan 0.000 0.424 323 Y N 0.165 120.435 120.300 -0.051 0.000 2.571 323 Y HA 0.318 4.867 4.550 -0.002 0.000 0.275 323 Y C 1.576 177.249 175.900 -0.378 0.000 1.179 323 Y CA 0.291 58.306 58.100 -0.142 0.000 1.242 323 Y CB 0.321 38.781 38.460 0.001 0.000 1.126 323 Y HN 0.215 nan 8.280 nan 0.000 0.524 324 G N -1.175 107.515 108.800 -0.182 0.000 2.176 324 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.253 324 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.253 324 G C -0.152 174.592 174.900 -0.261 0.000 0.979 324 G CA -0.363 44.593 45.100 -0.241 0.000 0.641 324 G HN 0.290 nan 8.290 nan 0.000 0.530 325 Y N 2.167 122.446 120.300 -0.034 0.000 2.411 325 Y HA 0.445 4.994 4.550 -0.002 0.000 0.333 325 Y C -1.097 174.622 175.900 -0.301 0.000 1.186 325 Y CA -1.744 56.259 58.100 -0.162 0.000 1.381 325 Y CB 0.345 38.769 38.460 -0.060 0.000 1.273 325 Y HN 0.040 nan 8.280 nan 0.000 0.546 326 P HA 0.022 nan 4.420 nan 0.000 0.272 326 P C 0.372 177.486 177.300 -0.310 0.000 1.223 326 P CA -0.123 62.758 63.100 -0.365 0.000 0.784 326 P CB 0.900 32.311 31.700 -0.482 0.000 0.923 327 T N -4.343 110.116 114.554 -0.158 0.000 3.054 327 T HA 0.049 4.398 4.350 -0.002 0.000 0.255 327 T C 1.002 175.677 174.700 -0.043 0.000 1.035 327 T CA 0.502 62.556 62.100 -0.077 0.000 0.941 327 T CB -0.955 67.887 68.868 -0.042 0.000 1.026 327 T HN 0.481 nan 8.240 nan 0.000 0.533 328 T N -1.859 112.664 114.554 -0.052 0.000 3.054 328 T HA 0.567 4.916 4.350 -0.002 0.000 0.255 328 T C 1.369 176.101 174.700 0.052 0.000 1.035 328 T CA 0.237 62.337 62.100 -0.001 0.000 0.941 328 T CB -0.156 68.708 68.868 -0.006 0.000 1.026 328 T HN 0.967 nan 8.240 nan 0.000 0.533 329 G N 0.781 109.641 108.800 0.101 0.000 2.593 329 G HA2 0.311 4.270 3.960 -0.002 0.000 0.237 329 G HA3 0.311 4.270 3.960 -0.002 0.000 0.237 329 G C 0.416 175.479 174.900 0.272 0.000 1.312 329 G CA -0.209 45.024 45.100 0.222 0.000 0.896 329 G HN 1.899 nan 8.290 nan 0.000 0.574 330 G N -0.944 107.985 108.800 0.214 0.000 2.752 330 G HA2 0.189 4.148 3.960 -0.002 0.000 0.234 330 G HA3 0.189 4.148 3.960 -0.002 0.000 0.234 330 G C 0.108 175.092 174.900 0.140 0.000 1.367 330 G CA 1.134 46.325 45.100 0.152 0.000 0.879 330 G HN 2.129 nan 8.290 nan 0.000 0.563 331 R N 0.139 120.669 120.500 0.051 0.000 2.347 331 R HA 0.625 4.964 4.340 -0.002 0.000 0.304 331 R C 0.106 176.464 176.300 0.097 0.000 1.072 331 R CA 0.395 56.471 56.100 -0.039 0.000 0.980 331 R CB -0.336 29.935 30.300 -0.049 0.000 0.986 331 R HN 1.137 nan 8.270 nan 0.000 0.448 332 F N 0.572 120.529 119.950 0.012 0.000 2.685 332 F HA 0.686 5.212 4.527 -0.002 0.000 0.315 332 F C 0.811 176.637 175.800 0.043 0.000 1.126 332 F CA -0.843 57.176 58.000 0.032 0.000 0.950 332 F CB 1.189 40.219 39.000 0.050 0.000 1.360 332 F HN 0.555 nan 8.300 nan 0.000 0.469 333 G N 0.465 109.461 108.800 0.326 0.000 2.176 333 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.253 333 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.253 333 G C 0.234 175.203 174.900 0.116 0.000 0.979 333 G CA 0.111 45.346 45.100 0.224 0.000 0.641 333 G HN 0.968 nan 8.290 nan 0.000 0.530 334 K N 0.000 120.454 120.400 0.089 0.000 2.780 334 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 334 K CA 0.000 56.326 56.287 0.065 0.000 0.838 334 K CB 0.000 32.530 32.500 0.050 0.000 1.064 334 K HN 0.000 nan 8.250 nan 0.000 0.543