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 1xfo_1_C DATA FIRST_RESID 6 DATA SEQUENCE MVDYELLKKV VEAPGVSGYE FLGIRDVVIE EIKDYVDEVK VDKLGNVIAH DATA SEQUENCE KKGEGPKVMI AAHMDQIGLM VTHIEKNGFL RVAPIGGVDP KTLIAQRFKV DATA SEQUENCE WIDKGKFIYG VGASVPXXXX XXXXXXXAPD WDQIFIDIGA ESKEEAEDMG DATA SEQUENCE VKIGTVITWD GRLERLGKHR FVSIAFDDRI AVYTILEVAK QLKDAKADVY DATA SEQUENCE FVATVQEEVG LRGARTSAFG IEPDYGFAID VTIAADIPGT PEHKQVTHLG DATA SEQUENCE KGTAIKIMDR SVICHPTIVR WLEELAKKHE IPYQLEILLG GGTDAGAIHL DATA SEQUENCE TKAGVPTGAL SVPARYIHSN TEVVDERDVD ATVELMTKAL ENIHELKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.396 176.300 0.160 0.000 1.140 6 M CA 0.000 55.389 55.300 0.148 0.000 0.988 6 M CB 0.000 32.670 32.600 0.117 0.000 1.302 7 V N -0.810 119.219 119.914 0.191 0.000 2.713 7 V HA 0.617 4.737 4.120 -0.000 0.000 0.307 7 V C -0.378 175.827 176.094 0.185 0.000 1.052 7 V CA -0.212 62.191 62.300 0.172 0.000 0.967 7 V CB 1.767 33.547 31.823 -0.071 0.000 1.019 7 V HN 0.941 nan 8.190 nan 0.000 0.459 8 D N 2.013 122.574 120.400 0.268 0.000 2.416 8 D HA 0.080 4.720 4.640 -0.000 0.000 0.240 8 D C 0.530 176.926 176.300 0.159 0.000 1.250 8 D CA 0.110 54.243 54.000 0.223 0.000 0.967 8 D CB 0.202 41.139 40.800 0.229 0.000 1.059 8 D HN 0.745 nan 8.370 nan 0.000 0.512 9 Y N 3.763 124.064 120.300 0.003 0.000 2.128 9 Y HA -0.258 4.292 4.550 -0.000 0.000 0.284 9 Y C 1.974 177.853 175.900 -0.034 0.000 1.154 9 Y CA 2.418 60.477 58.100 -0.067 0.000 1.149 9 Y CB 0.225 38.688 38.460 0.005 0.000 0.976 9 Y HN 0.540 nan 8.280 nan 0.000 0.505 10 E N -0.613 119.666 120.200 0.131 0.000 2.110 10 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 10 E C 2.002 178.608 176.600 0.010 0.000 0.988 10 E CA 1.529 57.967 56.400 0.062 0.000 0.804 10 E CB -0.801 28.963 29.700 0.106 0.000 0.745 10 E HN 0.451 nan 8.360 nan 0.000 0.458 11 L N 0.689 121.948 121.223 0.060 0.000 2.056 11 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 11 L C 2.223 179.144 176.870 0.084 0.000 1.078 11 L CA 1.344 56.241 54.840 0.096 0.000 0.749 11 L CB -0.609 41.548 42.059 0.163 0.000 0.901 11 L HN 0.285 nan 8.230 nan 0.000 0.433 12 L N 0.078 121.294 121.223 -0.012 0.000 2.012 12 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 12 L C 2.599 179.340 176.870 -0.214 0.000 1.073 12 L CA 2.164 56.875 54.840 -0.214 0.000 0.748 12 L CB -0.905 40.781 42.059 -0.620 0.000 0.891 12 L HN 0.396 nan 8.230 nan 0.000 0.431 13 K N -0.587 119.631 120.400 -0.304 0.000 2.032 13 K HA -0.243 4.077 4.320 -0.000 0.000 0.209 13 K C 2.232 178.765 176.600 -0.112 0.000 1.048 13 K CA 1.789 57.925 56.287 -0.252 0.000 0.927 13 K CB -0.111 32.230 32.500 -0.264 0.000 0.712 13 K HN 0.307 nan 8.250 nan 0.000 0.441 14 K N 0.088 120.454 120.400 -0.058 0.000 2.044 14 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 14 K C 2.028 178.620 176.600 -0.013 0.000 1.049 14 K CA 1.751 58.029 56.287 -0.014 0.000 0.927 14 K CB -0.094 32.412 32.500 0.011 0.000 0.713 14 K HN 0.043 nan 8.250 nan 0.000 0.443 15 V N 1.068 120.979 119.914 -0.005 0.000 2.379 15 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 15 V C 2.296 178.382 176.094 -0.013 0.000 1.044 15 V CA 1.666 63.972 62.300 0.010 0.000 1.036 15 V CB -0.222 31.637 31.823 0.060 0.000 0.664 15 V HN 0.237 nan 8.190 nan 0.000 0.453 16 V N -1.560 118.325 119.914 -0.049 0.000 2.667 16 V HA -0.086 4.034 4.120 -0.000 0.000 0.252 16 V C 1.847 177.898 176.094 -0.072 0.000 1.065 16 V CA 1.761 64.010 62.300 -0.086 0.000 1.083 16 V CB -0.675 31.026 31.823 -0.203 0.000 0.692 16 V HN 0.606 nan 8.190 nan 0.000 0.468 17 E N 1.104 121.270 120.200 -0.056 0.000 2.474 17 E HA 0.414 4.763 4.350 -0.000 0.000 0.194 17 E C 1.123 177.723 176.600 0.001 0.000 1.041 17 E CA 0.369 56.756 56.400 -0.021 0.000 0.874 17 E CB 0.309 30.000 29.700 -0.016 0.000 0.914 17 E HN 0.729 nan 8.360 nan 0.000 0.498 18 A N 3.422 126.224 122.820 -0.030 0.000 2.450 18 A HA 0.222 4.542 4.320 -0.000 0.000 0.255 18 A C -2.201 175.292 177.584 -0.152 0.000 1.096 18 A CA -1.209 50.780 52.037 -0.079 0.000 0.778 18 A CB -0.065 18.895 19.000 -0.067 0.000 1.031 18 A HN -0.075 nan 8.150 nan 0.000 0.494 19 P HA 0.441 nan 4.420 nan 0.000 0.278 19 P C 0.085 177.158 177.300 -0.379 0.000 1.238 19 P CA 0.039 62.839 63.100 -0.501 0.000 0.794 19 P CB 1.369 32.245 31.700 -1.373 0.000 0.955 20 G N 0.985 109.629 108.800 -0.259 0.000 3.876 20 G HA2 0.256 4.216 3.960 -0.000 0.000 0.249 20 G HA3 0.256 4.216 3.960 -0.000 0.000 0.249 20 G C -0.760 174.105 174.900 -0.059 0.000 3.894 20 G CA -0.360 44.643 45.100 -0.163 0.000 0.527 20 G HN 0.331 nan 8.290 nan 0.000 0.244 21 V N 1.020 120.898 119.914 -0.061 0.000 3.051 21 V HA 0.307 4.427 4.120 -0.000 0.000 0.306 21 V C 1.324 177.469 176.094 0.085 0.000 1.083 21 V CA -0.110 62.197 62.300 0.012 0.000 1.104 21 V CB 1.455 33.265 31.823 -0.023 0.000 1.027 21 V HN 0.662 nan 8.190 nan 0.000 0.483 22 S N 2.637 118.389 115.700 0.088 0.000 2.593 22 S HA 0.291 4.761 4.470 -0.000 0.000 0.300 22 S C 1.349 176.048 174.600 0.164 0.000 1.267 22 S CA 0.509 58.768 58.200 0.099 0.000 1.065 22 S CB 0.046 63.283 63.200 0.061 0.000 0.807 22 S HN 1.626 nan 8.310 nan 0.000 0.499 23 G N 2.245 111.106 108.800 0.100 0.000 2.267 23 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.257 23 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.257 23 G C 0.149 174.948 174.900 -0.169 0.000 0.998 23 G CA 0.345 45.445 45.100 0.000 0.000 0.620 23 G HN 0.753 nan 8.290 nan 0.000 0.529 24 Y N 0.660 120.982 120.300 0.036 0.000 2.698 24 Y HA 0.450 5.000 4.550 -0.000 0.000 0.261 24 Y C 1.603 177.295 175.900 -0.348 0.000 1.104 24 Y CA 0.115 58.114 58.100 -0.169 0.000 1.145 24 Y CB 0.660 38.971 38.460 -0.250 0.000 1.191 24 Y HN 0.250 nan 8.280 nan 0.000 0.564 25 E N 0.187 120.379 120.200 -0.013 0.000 2.204 25 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 25 E C 1.557 178.120 176.600 -0.061 0.000 0.990 25 E CA 1.499 57.882 56.400 -0.028 0.000 0.821 25 E CB -0.434 29.300 29.700 0.058 0.000 0.750 25 E HN 0.722 nan 8.360 nan 0.000 0.477 26 F N -0.562 119.373 119.950 -0.025 0.000 2.408 26 F HA 0.002 4.529 4.527 -0.000 0.000 0.300 26 F C 1.489 177.271 175.800 -0.030 0.000 1.090 26 F CA 0.611 58.595 58.000 -0.027 0.000 1.427 26 F CB -0.444 38.536 39.000 -0.034 0.000 1.070 26 F HN -0.083 nan 8.300 nan 0.000 0.549 27 L N 0.194 121.000 121.223 -0.696 0.000 2.465 27 L HA 0.162 4.502 4.340 -0.000 0.000 0.224 27 L C 2.055 178.725 176.870 -0.333 0.000 1.145 27 L CA 1.100 55.620 54.840 -0.533 0.000 0.834 27 L CB -0.443 41.230 42.059 -0.644 0.000 0.944 27 L HN 0.615 nan 8.230 nan 0.000 0.451 28 G N -1.173 107.471 108.800 -0.260 0.000 4.213 28 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.206 28 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.206 28 G C 0.770 175.607 174.900 -0.105 0.000 1.421 28 G CA 0.097 45.081 45.100 -0.193 0.000 0.997 28 G HN -0.002 nan 8.290 nan 0.000 0.456 29 I N 1.854 122.360 120.570 -0.107 0.000 2.361 29 I HA 0.134 4.304 4.170 -0.000 0.000 0.251 29 I C 2.463 178.577 176.117 -0.004 0.000 1.133 29 I CA 1.717 62.990 61.300 -0.045 0.000 1.413 29 I CB -0.266 37.713 38.000 -0.035 0.000 1.073 29 I HN 0.244 nan 8.210 nan 0.000 0.424 30 R N 0.378 120.884 120.500 0.010 0.000 2.094 30 R HA -0.224 4.115 4.340 -0.000 0.000 0.239 30 R C 1.828 178.153 176.300 0.041 0.000 1.137 30 R CA 2.305 58.433 56.100 0.046 0.000 0.943 30 R CB -0.476 29.874 30.300 0.083 0.000 0.850 30 R HN 0.355 nan 8.270 nan 0.000 0.433 31 D N -0.237 120.183 120.400 0.033 0.000 2.178 31 D HA -0.092 4.548 4.640 -0.000 0.000 0.202 31 D C 1.946 178.260 176.300 0.025 0.000 0.974 31 D CA 0.843 54.862 54.000 0.032 0.000 0.841 31 D CB -0.009 40.809 40.800 0.031 0.000 0.953 31 D HN 0.109 nan 8.370 nan 0.000 0.478 32 V N 0.518 120.442 119.914 0.016 0.000 2.295 32 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 32 V C 2.651 178.759 176.094 0.024 0.000 1.049 32 V CA 0.993 63.303 62.300 0.017 0.000 1.024 32 V CB -0.482 31.346 31.823 0.008 0.000 0.648 32 V HN 0.055 nan 8.190 nan 0.000 0.447 33 V N 0.108 120.038 119.914 0.027 0.000 2.255 33 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 33 V C 2.218 178.334 176.094 0.036 0.000 1.051 33 V CA 2.502 64.821 62.300 0.032 0.000 1.018 33 V CB -0.557 31.292 31.823 0.043 0.000 0.641 33 V HN 0.440 nan 8.190 nan 0.000 0.445 34 I N -0.129 120.465 120.570 0.040 0.000 2.163 34 I HA -0.307 3.862 4.170 -0.000 0.000 0.243 34 I C 2.615 178.749 176.117 0.028 0.000 1.085 34 I CA 2.189 63.512 61.300 0.039 0.000 1.347 34 I CB -0.441 37.582 38.000 0.039 0.000 1.044 34 I HN 0.423 nan 8.210 nan 0.000 0.408 35 E N 0.739 120.954 120.200 0.025 0.000 2.077 35 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 35 E C 1.874 178.488 176.600 0.024 0.000 0.989 35 E CA 1.145 57.556 56.400 0.018 0.000 0.800 35 E CB 0.178 29.890 29.700 0.020 0.000 0.746 35 E HN 0.396 nan 8.360 nan 0.000 0.452 36 E N -0.052 120.171 120.200 0.039 0.000 2.385 36 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 36 E C 1.805 178.479 176.600 0.123 0.000 1.013 36 E CA 0.304 56.745 56.400 0.068 0.000 0.866 36 E CB 0.346 30.071 29.700 0.042 0.000 0.832 36 E HN 0.405 nan 8.360 nan 0.000 0.500 37 I N 1.059 121.678 120.570 0.083 0.000 3.526 37 I HA -0.095 4.075 4.170 -0.000 0.000 0.294 37 I C 2.160 178.326 176.117 0.080 0.000 1.229 37 I CA 0.290 61.657 61.300 0.113 0.000 1.408 37 I CB 0.214 38.231 38.000 0.029 0.000 1.127 37 I HN -0.065 nan 8.210 nan 0.000 0.439 38 K N -0.059 120.345 120.400 0.007 0.000 2.160 38 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 38 K C 0.972 177.498 176.600 -0.122 0.000 1.047 38 K CA 1.864 58.132 56.287 -0.033 0.000 0.930 38 K CB -0.408 32.074 32.500 -0.029 0.000 0.720 38 K HN 0.217 nan 8.250 nan 0.000 0.450 39 D N -0.211 120.011 120.400 -0.295 0.000 2.363 39 D HA -0.058 4.582 4.640 -0.000 0.000 0.220 39 D C 0.498 176.435 176.300 -0.605 0.000 0.994 39 D CA 0.785 54.484 54.000 -0.501 0.000 0.890 39 D CB 0.106 40.495 40.800 -0.684 0.000 0.906 39 D HN 0.413 nan 8.370 nan 0.000 0.530 40 Y N -0.403 119.873 120.300 -0.040 0.000 2.481 40 Y HA 0.159 4.709 4.550 -0.000 0.000 0.247 40 Y C 0.751 176.639 175.900 -0.021 0.000 1.151 40 Y CA -0.545 57.528 58.100 -0.046 0.000 1.238 40 Y CB 0.464 38.871 38.460 -0.089 0.000 1.179 40 Y HN -0.241 nan 8.280 nan 0.000 0.524 41 V N -4.420 115.536 119.914 0.070 0.000 3.141 41 V HA 0.467 4.586 4.120 -0.000 0.000 0.312 41 V C 0.203 176.290 176.094 -0.012 0.000 1.157 41 V CA -0.923 61.413 62.300 0.059 0.000 1.041 41 V CB 2.195 34.087 31.823 0.115 0.000 1.071 41 V HN -0.086 nan 8.190 nan 0.000 0.441 42 D N 0.276 120.637 120.400 -0.064 0.000 2.347 42 D HA 0.173 4.813 4.640 -0.000 0.000 0.213 42 D C 0.370 176.637 176.300 -0.054 0.000 0.985 42 D CA 1.086 55.031 54.000 -0.092 0.000 0.879 42 D CB 0.992 41.684 40.800 -0.179 0.000 0.919 42 D HN 0.809 nan 8.370 nan 0.000 0.526 43 E N 0.022 120.215 120.200 -0.012 0.000 2.478 43 E HA 0.242 4.592 4.350 -0.000 0.000 0.293 43 E C -1.973 174.679 176.600 0.086 0.000 1.011 43 E CA -0.377 56.047 56.400 0.041 0.000 0.834 43 E CB 2.072 31.815 29.700 0.071 0.000 1.226 43 E HN -0.285 nan 8.360 nan 0.000 0.419 44 V N 3.728 123.688 119.914 0.077 0.000 2.540 44 V HA 0.572 4.692 4.120 -0.000 0.000 0.302 44 V C -0.466 175.680 176.094 0.085 0.000 1.035 44 V CA -0.695 61.660 62.300 0.092 0.000 0.873 44 V CB 1.845 33.712 31.823 0.072 0.000 0.992 44 V HN 0.559 nan 8.190 nan 0.000 0.428 45 K N 2.394 122.854 120.400 0.100 0.000 2.435 45 K HA 0.788 5.107 4.320 -0.000 0.000 0.251 45 K C -1.222 175.425 176.600 0.078 0.000 0.954 45 K CA -0.845 55.491 56.287 0.082 0.000 0.820 45 K CB 2.877 35.430 32.500 0.088 0.000 1.292 45 K HN 0.592 nan 8.250 nan 0.000 0.436 46 V N -0.097 119.852 119.914 0.057 0.000 2.417 46 V HA 0.422 4.542 4.120 -0.000 0.000 0.291 46 V C -0.420 175.695 176.094 0.035 0.000 1.024 46 V CA -0.664 61.666 62.300 0.051 0.000 0.861 46 V CB 1.233 33.082 31.823 0.044 0.000 0.985 46 V HN 0.877 nan 8.190 nan 0.000 0.436 47 D N 4.290 124.711 120.400 0.035 0.000 2.507 47 D HA 0.280 4.920 4.640 -0.000 0.000 0.280 47 D C 0.848 177.148 176.300 0.000 0.000 1.219 47 D CA -0.348 53.665 54.000 0.021 0.000 1.085 47 D CB 0.798 41.615 40.800 0.028 0.000 1.134 47 D HN 0.483 nan 8.370 nan 0.000 0.583 48 K N -1.207 119.187 120.400 -0.010 0.000 2.097 48 K HA 0.070 4.390 4.320 -0.000 0.000 0.205 48 K C 1.822 178.398 176.600 -0.040 0.000 1.050 48 K CA 0.937 57.206 56.287 -0.030 0.000 0.938 48 K CB -0.164 32.316 32.500 -0.034 0.000 0.718 48 K HN 0.317 nan 8.250 nan 0.000 0.442 49 L N -1.087 120.120 121.223 -0.027 0.000 2.567 49 L HA 0.142 4.482 4.340 -0.000 0.000 0.225 49 L C 1.022 177.884 176.870 -0.014 0.000 1.119 49 L CA 0.434 55.256 54.840 -0.029 0.000 0.871 49 L CB 0.366 42.413 42.059 -0.020 0.000 1.036 49 L HN 0.485 nan 8.230 nan 0.000 0.459 50 G N -0.445 108.356 108.800 0.001 0.000 2.168 50 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.197 50 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.197 50 G C 0.032 174.964 174.900 0.053 0.000 0.997 50 G CA -0.607 44.508 45.100 0.026 0.000 0.658 50 G HN 0.272 nan 8.290 nan 0.000 0.513 51 N N 0.325 119.058 118.700 0.054 0.000 2.454 51 N HA 0.280 5.020 4.740 -0.000 0.000 0.254 51 N C 0.306 175.865 175.510 0.082 0.000 1.228 51 N CA 0.366 53.460 53.050 0.074 0.000 0.900 51 N CB 1.663 40.194 38.487 0.073 0.000 1.089 51 N HN 0.113 nan 8.380 nan 0.000 0.449 52 V N 4.140 124.113 119.914 0.098 0.000 2.364 52 V HA 0.319 4.438 4.120 -0.000 0.000 0.272 52 V C 0.564 176.740 176.094 0.137 0.000 1.036 52 V CA -0.448 61.915 62.300 0.105 0.000 0.880 52 V CB 0.478 32.359 31.823 0.097 0.000 0.991 52 V HN 0.438 nan 8.190 nan 0.000 0.460 53 I N 4.805 125.462 120.570 0.146 0.000 2.359 53 I HA 0.598 4.768 4.170 -0.000 0.000 0.284 53 I C 0.341 176.589 176.117 0.219 0.000 1.018 53 I CA -0.336 61.082 61.300 0.197 0.000 1.173 53 I CB 1.497 39.609 38.000 0.187 0.000 1.326 53 I HN 0.637 nan 8.210 nan 0.000 0.462 54 A N 6.198 129.173 122.820 0.258 0.000 2.256 54 A HA 0.359 4.679 4.320 -0.000 0.000 0.317 54 A C -0.734 177.010 177.584 0.266 0.000 1.318 54 A CA -0.376 51.812 52.037 0.252 0.000 0.894 54 A CB 0.123 19.278 19.000 0.259 0.000 1.165 54 A HN 0.824 nan 8.150 nan 0.000 0.525 55 H N 2.664 121.740 119.070 0.010 0.000 2.556 55 H HA 0.431 4.987 4.556 -0.000 0.000 0.310 55 H C -0.661 174.581 175.328 -0.143 0.000 1.057 55 H CA -0.665 55.234 56.048 -0.249 0.000 1.264 55 H CB 0.765 30.318 29.762 -0.348 0.000 1.404 55 H HN 0.487 nan 8.280 nan 0.000 0.462 56 K N 5.567 125.886 120.400 -0.136 0.000 2.347 56 K HA 0.190 4.510 4.320 -0.000 0.000 0.262 56 K C -0.684 175.735 176.600 -0.302 0.000 1.052 56 K CA -0.680 55.509 56.287 -0.164 0.000 0.946 56 K CB 0.330 32.877 32.500 0.077 0.000 1.220 56 K HN 0.507 nan 8.250 nan 0.000 0.450 57 K N 1.861 121.966 120.400 -0.492 0.000 2.414 57 K HA 0.396 4.716 4.320 -0.000 0.000 0.272 57 K C 0.211 176.736 176.600 -0.125 0.000 0.993 57 K CA 0.180 56.251 56.287 -0.359 0.000 0.964 57 K CB 0.817 33.122 32.500 -0.325 0.000 0.925 57 K HN 0.805 nan 8.250 nan 0.000 0.487 58 G N 1.003 109.779 108.800 -0.041 0.000 2.576 58 G HA2 0.139 4.099 3.960 -0.000 0.000 0.290 58 G HA3 0.139 4.099 3.960 -0.000 0.000 0.290 58 G C -1.531 173.377 174.900 0.013 0.000 1.442 58 G CA -0.684 44.408 45.100 -0.014 0.000 0.792 58 G HN 0.379 nan 8.290 nan 0.000 0.491 59 E N 0.507 120.708 120.200 0.001 0.000 1.986 59 E HA 0.559 4.909 4.350 -0.000 0.000 0.264 59 E C 0.332 176.940 176.600 0.013 0.000 1.023 59 E CA 0.167 56.571 56.400 0.007 0.000 0.834 59 E CB 1.147 30.841 29.700 -0.010 0.000 1.111 59 E HN 1.053 nan 8.360 nan 0.000 0.417 60 G N 3.319 112.147 108.800 0.046 0.000 2.348 60 G HA2 0.237 4.196 3.960 -0.000 0.000 0.296 60 G HA3 0.237 4.196 3.960 -0.000 0.000 0.296 60 G C -2.911 172.048 174.900 0.099 0.000 1.258 60 G CA -0.808 44.338 45.100 0.078 0.000 0.868 60 G HN 0.181 nan 8.290 nan 0.000 0.488 61 P HA 0.270 nan 4.420 nan 0.000 0.272 61 P C -0.783 176.609 177.300 0.153 0.000 1.223 61 P CA -0.045 63.145 63.100 0.149 0.000 0.784 61 P CB 0.971 32.849 31.700 0.296 0.000 0.923 62 K N 1.165 121.631 120.400 0.109 0.000 2.316 62 K HA 0.330 4.650 4.320 -0.000 0.000 0.289 62 K C -0.873 175.821 176.600 0.157 0.000 1.070 62 K CA -0.352 56.018 56.287 0.139 0.000 0.928 62 K CB 0.143 32.681 32.500 0.063 0.000 1.039 62 K HN 0.177 nan 8.250 nan 0.000 0.480 63 V N 5.759 125.801 119.914 0.213 0.000 2.487 63 V HA 0.356 4.476 4.120 -0.000 0.000 0.298 63 V C -0.340 175.872 176.094 0.196 0.000 1.028 63 V CA -0.875 61.564 62.300 0.230 0.000 0.860 63 V CB 1.556 33.535 31.823 0.260 0.000 0.991 63 V HN 0.828 nan 8.190 nan 0.000 0.427 64 M N 5.905 125.609 119.600 0.173 0.000 2.180 64 M HA 0.669 5.149 4.480 -0.000 0.000 0.350 64 M C -1.728 174.697 176.300 0.209 0.000 1.125 64 M CA -0.413 54.976 55.300 0.148 0.000 1.031 64 M CB 1.033 33.678 32.600 0.073 0.000 1.623 64 M HN 0.567 nan 8.290 nan 0.000 0.451 65 I N 5.193 125.867 120.570 0.175 0.000 2.382 65 I HA 0.539 4.709 4.170 -0.000 0.000 0.286 65 I C -0.369 175.892 176.117 0.241 0.000 1.002 65 I CA -0.202 61.241 61.300 0.239 0.000 1.135 65 I CB 1.753 39.880 38.000 0.213 0.000 1.288 65 I HN 0.724 nan 8.210 nan 0.000 0.448 66 A N 5.051 128.007 122.820 0.228 0.000 2.288 66 A HA 0.940 5.260 4.320 -0.000 0.000 0.320 66 A C -0.354 177.349 177.584 0.199 0.000 1.217 66 A CA -0.509 51.650 52.037 0.204 0.000 0.840 66 A CB 0.947 20.054 19.000 0.178 0.000 1.179 66 A HN 0.801 nan 8.150 nan 0.000 0.504 67 A N 2.701 125.631 122.820 0.183 0.000 2.332 67 A HA 0.624 4.944 4.320 -0.000 0.000 0.300 67 A C -0.389 177.283 177.584 0.147 0.000 1.153 67 A CA -0.677 51.445 52.037 0.142 0.000 0.764 67 A CB 0.111 19.174 19.000 0.104 0.000 1.174 67 A HN 1.410 nan 8.150 nan 0.000 0.467 68 H N 1.139 120.278 119.070 0.116 0.000 2.767 68 H HA 0.431 4.987 4.556 -0.000 0.000 0.316 68 H C 0.730 176.117 175.328 0.099 0.000 1.059 68 H CA 0.045 56.156 56.048 0.105 0.000 1.461 68 H CB 0.551 30.376 29.762 0.105 0.000 1.475 68 H HN 0.652 nan 8.280 nan 0.000 0.531 69 M N 0.944 120.647 119.600 0.172 0.000 2.502 69 M HA 0.105 4.584 4.480 -0.000 0.000 0.243 69 M C -0.394 175.988 176.300 0.136 0.000 1.130 69 M CA -0.346 55.014 55.300 0.101 0.000 1.055 69 M CB 0.256 32.904 32.600 0.079 0.000 1.457 69 M HN 0.594 nan 8.290 nan 0.000 0.488 70 D N 2.784 123.330 120.400 0.243 0.000 2.341 70 D HA 0.112 4.752 4.640 -0.000 0.000 0.245 70 D C -0.627 175.828 176.300 0.257 0.000 1.106 70 D CA -0.135 53.988 54.000 0.205 0.000 0.905 70 D CB 0.867 41.764 40.800 0.160 0.000 1.202 70 D HN 0.634 nan 8.370 nan 0.000 0.426 71 Q N 0.899 120.791 119.800 0.153 0.000 2.399 71 Q HA 0.505 4.845 4.340 -0.000 0.000 0.276 71 Q C 0.238 176.298 176.000 0.099 0.000 1.098 71 Q CA -1.176 54.721 55.803 0.157 0.000 0.827 71 Q CB 1.860 30.671 28.738 0.122 0.000 1.386 71 Q HN 0.665 nan 8.270 nan 0.000 0.443 72 I N -1.458 119.161 120.570 0.082 0.000 2.882 72 I HA 0.766 4.936 4.170 -0.000 0.000 0.286 72 I C 0.114 176.206 176.117 -0.041 0.000 1.139 72 I CA 0.131 61.424 61.300 -0.013 0.000 1.379 72 I CB 0.720 38.654 38.000 -0.111 0.000 1.410 72 I HN 0.880 nan 8.210 nan 0.000 0.594 73 G N 4.652 113.389 108.800 -0.104 0.000 2.500 73 G HA2 0.542 4.502 3.960 -0.000 0.000 0.299 73 G HA3 0.542 4.502 3.960 -0.000 0.000 0.299 73 G C -1.511 173.294 174.900 -0.158 0.000 1.242 73 G CA -1.018 43.984 45.100 -0.163 0.000 0.859 73 G HN 0.667 nan 8.290 nan 0.000 0.481 74 L N 0.098 121.228 121.223 -0.155 0.000 2.371 74 L HA 0.784 5.124 4.340 -0.000 0.000 0.262 74 L C -0.503 176.282 176.870 -0.141 0.000 1.006 74 L CA -0.766 53.982 54.840 -0.153 0.000 0.818 74 L CB 2.512 44.453 42.059 -0.197 0.000 1.354 74 L HN 0.616 nan 8.230 nan 0.000 0.415 75 M N 1.583 121.100 119.600 -0.139 0.000 2.326 75 M HA 0.478 4.958 4.480 -0.000 0.000 0.306 75 M C -1.294 174.950 176.300 -0.095 0.000 1.054 75 M CA -0.733 54.489 55.300 -0.131 0.000 0.922 75 M CB 2.144 34.664 32.600 -0.134 0.000 1.632 75 M HN 0.279 nan 8.290 nan 0.000 0.436 76 V N 4.322 124.191 119.914 -0.075 0.000 2.485 76 V HA 0.073 4.193 4.120 -0.000 0.000 0.287 76 V C 1.189 177.276 176.094 -0.013 0.000 1.022 76 V CA 0.743 63.023 62.300 -0.034 0.000 1.067 76 V CB 0.595 32.400 31.823 -0.029 0.000 0.967 76 V HN 1.065 nan 8.190 nan 0.000 0.479 77 T N 0.825 115.393 114.554 0.024 0.000 3.015 77 T HA 0.175 4.525 4.350 -0.000 0.000 0.250 77 T C 0.345 175.125 174.700 0.132 0.000 1.057 77 T CA 0.307 62.437 62.100 0.050 0.000 1.066 77 T CB 0.022 68.912 68.868 0.037 0.000 0.959 77 T HN 0.735 nan 8.240 nan 0.000 0.488 78 H N -0.709 118.366 119.070 0.008 0.000 3.121 78 H HA 0.534 5.090 4.556 -0.000 0.000 0.337 78 H C -2.062 173.284 175.328 0.030 0.000 1.198 78 H CA -0.928 55.130 56.048 0.018 0.000 1.274 78 H CB 1.136 30.912 29.762 0.023 0.000 1.954 78 H HN 0.177 nan 8.280 nan 0.000 0.531 79 I N 4.322 124.634 120.570 -0.429 0.000 2.355 79 I HA 0.233 4.403 4.170 -0.000 0.000 0.288 79 I C 0.098 176.046 176.117 -0.282 0.000 0.999 79 I CA -0.822 60.340 61.300 -0.230 0.000 1.163 79 I CB 1.295 39.199 38.000 -0.160 0.000 1.316 79 I HN 0.470 nan 8.210 nan 0.000 0.454 80 E N 5.497 125.715 120.200 0.031 0.000 2.391 80 E HA 0.115 4.465 4.350 -0.000 0.000 0.255 80 E C 0.679 177.316 176.600 0.061 0.000 1.187 80 E CA -0.217 56.265 56.400 0.137 0.000 0.941 80 E CB 0.989 30.819 29.700 0.215 0.000 1.010 80 E HN 0.462 nan 8.360 nan 0.000 0.458 81 K N 0.742 121.190 120.400 0.080 0.000 2.152 81 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 81 K C 0.875 177.490 176.600 0.024 0.000 1.048 81 K CA 1.304 57.615 56.287 0.040 0.000 0.933 81 K CB -0.106 32.422 32.500 0.046 0.000 0.721 81 K HN 0.371 nan 8.250 nan 0.000 0.447 82 N N -0.657 118.081 118.700 0.064 0.000 2.279 82 N HA 0.081 4.821 4.740 -0.000 0.000 0.226 82 N C 0.185 175.579 175.510 -0.193 0.000 1.126 82 N CA 0.228 53.279 53.050 0.003 0.000 0.846 82 N CB 1.313 39.873 38.487 0.122 0.000 1.050 82 N HN 0.268 nan 8.380 nan 0.000 0.502 83 G N 0.076 108.794 108.800 -0.136 0.000 2.157 83 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.248 83 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.248 83 G C -0.058 174.698 174.900 -0.240 0.000 0.979 83 G CA -0.378 44.597 45.100 -0.208 0.000 0.650 83 G HN 0.229 nan 8.290 nan 0.000 0.529 84 F N 0.491 120.435 119.950 -0.009 0.000 2.410 84 F HA 0.647 5.174 4.527 -0.000 0.000 0.334 84 F C 1.209 177.042 175.800 0.055 0.000 1.134 84 F CA -0.522 57.497 58.000 0.031 0.000 1.227 84 F CB 0.726 39.686 39.000 -0.067 0.000 1.194 84 F HN -0.036 nan 8.300 nan 0.000 0.571 85 L N 3.702 125.103 121.223 0.296 0.000 2.317 85 L HA 0.571 4.911 4.340 -0.000 0.000 0.281 85 L C -0.105 176.894 176.870 0.216 0.000 1.024 85 L CA -1.094 53.854 54.840 0.181 0.000 0.810 85 L CB 1.121 43.235 42.059 0.091 0.000 1.240 85 L HN 0.441 nan 8.230 nan 0.000 0.427 86 R N 2.125 122.737 120.500 0.186 0.000 2.540 86 R HA 0.745 5.084 4.340 -0.000 0.000 0.287 86 R C -0.641 175.723 176.300 0.107 0.000 0.980 86 R CA -0.661 55.544 56.100 0.175 0.000 0.966 86 R CB 2.294 32.704 30.300 0.184 0.000 1.106 86 R HN 0.536 nan 8.270 nan 0.000 0.480 87 V N -2.065 117.909 119.914 0.101 0.000 2.962 87 V HA 0.945 5.065 4.120 -0.000 0.000 0.313 87 V C -0.534 175.538 176.094 -0.037 0.000 1.099 87 V CA -1.265 61.054 62.300 0.030 0.000 0.971 87 V CB 2.064 33.895 31.823 0.014 0.000 1.028 87 V HN 0.825 nan 8.190 nan 0.000 0.430 88 A N 3.313 126.034 122.820 -0.165 0.000 2.355 88 A HA 1.008 5.328 4.320 -0.000 0.000 0.324 88 A C -2.774 174.546 177.584 -0.439 0.000 1.117 88 A CA -2.069 49.742 52.037 -0.376 0.000 0.785 88 A CB 1.523 20.367 19.000 -0.260 0.000 1.254 88 A HN 0.799 nan 8.150 nan 0.000 0.453 89 P HA 0.351 nan 4.420 nan 0.000 0.275 89 P C -0.908 176.253 177.300 -0.232 0.000 1.228 89 P CA 0.148 62.997 63.100 -0.419 0.000 0.786 89 P CB 0.775 32.193 31.700 -0.470 0.000 0.927 90 I N 1.849 122.336 120.570 -0.137 0.000 2.359 90 I HA 0.470 4.640 4.170 -0.000 0.000 0.284 90 I C 0.981 177.061 176.117 -0.063 0.000 1.018 90 I CA 0.020 61.270 61.300 -0.084 0.000 1.173 90 I CB 0.675 38.642 38.000 -0.055 0.000 1.326 90 I HN 0.670 nan 8.210 nan 0.000 0.462 91 G N 4.264 113.034 108.800 -0.050 0.000 2.725 91 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.220 91 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.220 91 G C 0.150 175.035 174.900 -0.024 0.000 1.357 91 G CA -0.422 44.656 45.100 -0.038 0.000 0.866 91 G HN 0.958 nan 8.290 nan 0.000 0.548 92 G N -0.472 108.321 108.800 -0.011 0.000 2.865 92 G HA2 0.599 4.559 3.960 -0.000 0.000 0.292 92 G HA3 0.599 4.559 3.960 -0.000 0.000 0.292 92 G C 0.098 175.065 174.900 0.112 0.000 0.800 92 G CA 0.438 45.598 45.100 0.101 0.000 1.838 92 G HN 1.272 nan 8.290 nan 0.000 0.535 93 V N 2.545 122.571 119.914 0.186 0.000 2.439 93 V HA 0.206 4.326 4.120 -0.000 0.000 0.282 93 V C -0.194 176.134 176.094 0.391 0.000 1.039 93 V CA -0.903 61.576 62.300 0.298 0.000 0.913 93 V CB 1.791 33.821 31.823 0.344 0.000 0.983 93 V HN 0.583 nan 8.190 nan 0.000 0.460 94 D N 6.134 126.713 120.400 0.298 0.000 2.280 94 D HA 0.322 4.962 4.640 -0.000 0.000 0.243 94 D C -1.700 174.616 176.300 0.026 0.000 1.129 94 D CA -2.214 51.891 54.000 0.175 0.000 0.848 94 D CB 2.235 43.133 40.800 0.164 0.000 1.107 94 D HN 0.173 nan 8.370 nan 0.000 0.471 95 P HA -0.179 nan 4.420 nan 0.000 0.218 95 P C 1.031 178.207 177.300 -0.208 0.000 1.146 95 P CA 1.494 64.277 63.100 -0.527 0.000 0.813 95 P CB 0.063 31.273 31.700 -0.817 0.000 0.778 96 K N -0.127 120.214 120.400 -0.098 0.000 2.365 96 K HA -0.046 4.274 4.320 -0.000 0.000 0.199 96 K C 1.246 177.861 176.600 0.025 0.000 1.045 96 K CA 1.586 57.849 56.287 -0.040 0.000 0.962 96 K CB -0.890 31.593 32.500 -0.029 0.000 0.759 96 K HN 0.148 nan 8.250 nan 0.000 0.469 97 T N -1.587 113.030 114.554 0.105 0.000 3.169 97 T HA 0.190 4.540 4.350 -0.000 0.000 0.250 97 T C 1.374 176.310 174.700 0.393 0.000 1.111 97 T CA -0.164 62.052 62.100 0.194 0.000 1.010 97 T CB -0.042 68.994 68.868 0.280 0.000 0.984 97 T HN 0.210 nan 8.240 nan 0.000 0.537 98 L N -0.041 121.360 121.223 0.296 0.000 2.609 98 L HA 0.410 4.750 4.340 -0.000 0.000 0.230 98 L C 0.312 177.350 176.870 0.279 0.000 1.087 98 L CA -0.297 54.800 54.840 0.428 0.000 0.874 98 L CB 0.135 42.314 42.059 0.200 0.000 1.114 98 L HN 0.241 nan 8.230 nan 0.000 0.488 99 I N 1.622 122.253 120.570 0.100 0.000 2.496 99 I HA 0.121 4.290 4.170 -0.000 0.000 0.285 99 I C 1.322 177.455 176.117 0.026 0.000 1.080 99 I CA 0.108 61.419 61.300 0.019 0.000 1.404 99 I CB 0.418 38.398 38.000 -0.033 0.000 1.403 99 I HN 0.205 nan 8.210 nan 0.000 0.539 100 A N 5.389 128.218 122.820 0.014 0.000 2.745 100 A HA -0.197 4.122 4.320 -0.000 0.000 0.296 100 A C 0.375 177.959 177.584 0.000 0.000 1.500 100 A CA 0.787 52.828 52.037 0.006 0.000 0.766 100 A CB -1.625 17.366 19.000 -0.016 0.000 1.030 100 A HN 0.736 nan 8.150 nan 0.000 0.489 101 Q N -1.292 118.527 119.800 0.032 0.000 2.348 101 Q HA 0.662 5.002 4.340 -0.000 0.000 0.271 101 Q C -0.071 175.844 176.000 -0.142 0.000 1.067 101 Q CA -0.729 55.018 55.803 -0.093 0.000 0.839 101 Q CB 1.499 30.154 28.738 -0.138 0.000 1.354 101 Q HN 0.582 nan 8.270 nan 0.000 0.447 102 R N 0.426 120.792 120.500 -0.223 0.000 2.486 102 R HA 0.627 4.967 4.340 -0.000 0.000 0.286 102 R C -0.756 175.361 176.300 -0.305 0.000 0.999 102 R CA 0.002 56.039 56.100 -0.105 0.000 0.993 102 R CB 0.812 31.090 30.300 -0.036 0.000 1.084 102 R HN 0.356 nan 8.270 nan 0.000 0.487 103 F N 0.071 120.111 119.950 0.149 0.000 2.603 103 F HA 0.465 4.992 4.527 -0.000 0.000 0.317 103 F C 0.010 175.804 175.800 -0.010 0.000 1.066 103 F CA -0.985 57.056 58.000 0.068 0.000 0.941 103 F CB 1.907 40.906 39.000 -0.002 0.000 1.291 103 F HN 0.072 nan 8.300 nan 0.000 0.472 104 K N 1.913 122.302 120.400 -0.018 0.000 2.281 104 K HA 0.529 4.849 4.320 -0.000 0.000 0.272 104 K C -1.273 175.046 176.600 -0.468 0.000 1.048 104 K CA -0.580 55.411 56.287 -0.493 0.000 0.898 104 K CB 1.692 33.529 32.500 -1.104 0.000 1.128 104 K HN 0.301 nan 8.250 nan 0.000 0.460 105 V N 3.794 123.516 119.914 -0.319 0.000 2.353 105 V HA 0.132 4.252 4.120 -0.000 0.000 0.264 105 V C -0.597 175.357 176.094 -0.233 0.000 1.049 105 V CA -0.812 61.374 62.300 -0.189 0.000 0.896 105 V CB -0.199 31.584 31.823 -0.068 0.000 1.025 105 V HN 0.670 nan 8.190 nan 0.000 0.475 106 W N 5.921 127.231 121.300 0.017 0.000 2.507 106 W HA 0.379 5.039 4.660 0.000 0.000 0.334 106 W C 1.325 177.841 176.519 -0.005 0.000 1.165 106 W CA -0.684 56.674 57.345 0.022 0.000 1.460 106 W CB 0.346 29.789 29.460 -0.028 0.000 1.404 106 W HN 0.666 nan 8.180 nan 0.000 0.435 107 I N -1.099 119.568 120.570 0.161 0.000 3.226 107 I HA 0.214 4.384 4.170 -0.000 0.000 0.277 107 I C 0.367 176.552 176.117 0.115 0.000 1.243 107 I CA 0.670 62.024 61.300 0.090 0.000 1.459 107 I CB 0.012 38.023 38.000 0.018 0.000 1.093 107 I HN 0.123 nan 8.210 nan 0.000 0.453 108 D N 0.637 121.146 120.400 0.181 0.000 2.725 108 D HA 0.250 4.890 4.640 -0.000 0.000 0.292 108 D C -1.307 175.113 176.300 0.200 0.000 1.288 108 D CA -0.754 53.339 54.000 0.155 0.000 0.784 108 D CB 1.733 42.597 40.800 0.107 0.000 1.308 108 D HN -0.103 nan 8.370 nan 0.000 0.429 109 K N 0.123 120.600 120.400 0.129 0.000 2.447 109 K HA 0.418 4.737 4.320 -0.000 0.000 0.281 109 K C 0.911 177.600 176.600 0.148 0.000 1.031 109 K CA 1.306 57.648 56.287 0.092 0.000 1.019 109 K CB 0.024 32.567 32.500 0.071 0.000 0.918 109 K HN 0.572 nan 8.250 nan 0.000 0.476 110 G N 3.541 112.460 108.800 0.200 0.000 2.258 110 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.274 110 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.274 110 G C -0.560 174.518 174.900 0.297 0.000 1.021 110 G CA 0.670 45.940 45.100 0.284 0.000 0.798 110 G HN 0.557 nan 8.290 nan 0.000 0.507 111 K N -0.555 120.060 120.400 0.359 0.000 2.615 111 K HA 0.551 4.871 4.320 -0.000 0.000 0.249 111 K C -0.513 176.143 176.600 0.093 0.000 0.977 111 K CA -0.842 55.514 56.287 0.116 0.000 0.833 111 K CB 1.477 33.999 32.500 0.038 0.000 1.208 111 K HN 0.348 nan 8.250 nan 0.000 0.443 112 F N 1.963 121.744 119.950 -0.283 0.000 2.593 112 F HA 0.735 5.262 4.527 -0.000 0.000 0.320 112 F C -0.569 174.958 175.800 -0.455 0.000 1.060 112 F CA -1.439 56.210 58.000 -0.584 0.000 0.940 112 F CB 0.945 39.143 39.000 -1.338 0.000 1.268 112 F HN 0.342 nan 8.300 nan 0.000 0.475 113 I N -0.316 120.101 120.570 -0.256 0.000 2.693 113 I HA 0.570 4.740 4.170 -0.000 0.000 0.303 113 I C -1.547 174.519 176.117 -0.086 0.000 1.025 113 I CA -1.228 59.936 61.300 -0.226 0.000 1.086 113 I CB 1.881 39.809 38.000 -0.120 0.000 1.268 113 I HN 0.643 nan 8.210 nan 0.000 0.440 114 Y N 2.132 122.490 120.300 0.096 0.000 2.336 114 Y HA 0.619 5.169 4.550 -0.000 0.000 0.331 114 Y C 0.991 176.942 175.900 0.086 0.000 1.211 114 Y CA 0.367 58.536 58.100 0.114 0.000 1.346 114 Y CB 1.364 39.885 38.460 0.103 0.000 1.271 114 Y HN 0.795 nan 8.280 nan 0.000 0.538 115 G N 0.600 109.591 108.800 0.318 0.000 2.619 115 G HA2 0.604 4.564 3.960 -0.000 0.000 0.296 115 G HA3 0.604 4.564 3.960 -0.000 0.000 0.296 115 G C -2.076 173.032 174.900 0.347 0.000 1.334 115 G CA -0.780 44.477 45.100 0.262 0.000 0.934 115 G HN 0.447 nan 8.290 nan 0.000 0.476 116 V N 0.411 120.497 119.914 0.287 0.000 2.487 116 V HA 0.696 4.816 4.120 -0.000 0.000 0.298 116 V C 0.832 177.074 176.094 0.247 0.000 1.028 116 V CA -0.448 62.019 62.300 0.278 0.000 0.860 116 V CB 1.501 33.425 31.823 0.169 0.000 0.991 116 V HN 1.040 nan 8.190 nan 0.000 0.427 117 G N 3.112 112.139 108.800 0.379 0.000 2.415 117 G HA2 0.688 4.648 3.960 -0.000 0.000 0.269 117 G HA3 0.688 4.648 3.960 -0.000 0.000 0.269 117 G C -0.261 174.587 174.900 -0.088 0.000 1.209 117 G CA 0.451 45.649 45.100 0.162 0.000 0.835 117 G HN 1.234 nan 8.290 nan 0.000 0.534 118 A N 1.115 123.668 122.820 -0.444 0.000 2.602 118 A HA 0.897 5.217 4.320 -0.000 0.000 0.290 118 A C -0.167 176.957 177.584 -0.766 0.000 1.114 118 A CA -0.118 51.552 52.037 -0.611 0.000 0.683 118 A CB 1.439 19.980 19.000 -0.766 0.000 1.281 118 A HN 1.863 nan 8.150 nan 0.000 0.416 119 S N -0.427 115.024 115.700 -0.415 0.000 2.568 119 S HA 0.722 5.192 4.470 -0.000 0.000 0.293 119 S C -0.543 174.100 174.600 0.073 0.000 1.089 119 S CA -0.678 57.418 58.200 -0.173 0.000 0.945 119 S CB 1.212 64.347 63.200 -0.109 0.000 1.077 119 S HN 1.204 nan 8.310 nan 0.000 0.485 120 V N 3.773 123.793 119.914 0.177 0.000 2.637 120 V HA 0.306 4.426 4.120 -0.000 0.000 0.296 120 V C -1.300 174.829 176.094 0.059 0.000 1.046 120 V CA -1.128 61.262 62.300 0.150 0.000 1.066 120 V CB -0.124 31.758 31.823 0.099 0.000 0.968 120 V HN 0.896 nan 8.190 nan 0.000 0.483 134 P HA 0.431 nan 4.420 nan 0.000 0.279 134 P C -1.134 176.071 177.300 -0.158 0.000 1.239 134 P CA 0.166 63.202 63.100 -0.107 0.000 0.789 134 P CB 1.101 32.721 31.700 -0.132 0.000 0.933 135 D N 1.131 121.462 120.400 -0.116 0.000 2.529 135 D HA 0.039 4.679 4.640 -0.000 0.000 0.273 135 D C 0.505 176.704 176.300 -0.168 0.000 1.197 135 D CA -0.626 53.296 54.000 -0.130 0.000 1.070 135 D CB 0.471 41.279 40.800 0.014 0.000 1.134 135 D HN 0.308 nan 8.370 nan 0.000 0.590 136 W N -0.216 121.093 121.300 0.014 0.000 2.388 136 W HA -0.061 4.599 4.660 -0.000 0.000 0.294 136 W C 1.803 178.330 176.519 0.014 0.000 1.212 136 W CA 0.604 57.955 57.345 0.009 0.000 1.271 136 W CB -0.153 29.309 29.460 0.004 0.000 1.126 136 W HN 0.338 nan 8.180 nan 0.000 0.535 137 D N -0.443 120.087 120.400 0.217 0.000 2.309 137 D HA -0.156 4.483 4.640 -0.000 0.000 0.212 137 D C 1.702 178.063 176.300 0.102 0.000 0.968 137 D CA 1.185 55.265 54.000 0.133 0.000 0.882 137 D CB -0.327 40.525 40.800 0.088 0.000 0.918 137 D HN 0.371 nan 8.370 nan 0.000 0.503 138 Q N -0.491 119.354 119.800 0.075 0.000 2.402 138 Q HA 0.092 4.432 4.340 -0.000 0.000 0.206 138 Q C 0.326 176.379 176.000 0.090 0.000 0.919 138 Q CA 0.111 55.953 55.803 0.065 0.000 0.923 138 Q CB 0.972 29.715 28.738 0.009 0.000 1.048 138 Q HN 0.196 nan 8.270 nan 0.000 0.515 139 I N 1.890 122.491 120.570 0.052 0.000 2.474 139 I HA 0.179 4.349 4.170 -0.000 0.000 0.287 139 I C -0.158 176.041 176.117 0.137 0.000 1.048 139 I CA -0.002 61.288 61.300 -0.015 0.000 1.383 139 I CB -0.156 37.799 38.000 -0.074 0.000 1.412 139 I HN -0.013 nan 8.210 nan 0.000 0.531 140 F N 5.866 125.814 119.950 -0.004 0.000 2.664 140 F HA 0.727 5.254 4.527 -0.000 0.000 0.317 140 F C -1.279 174.543 175.800 0.037 0.000 1.108 140 F CA -1.213 56.801 58.000 0.023 0.000 0.957 140 F CB 1.279 40.281 39.000 0.003 0.000 1.365 140 F HN 0.023 nan 8.300 nan 0.000 0.475 141 I N 1.834 122.572 120.570 0.279 0.000 2.433 141 I HA 0.309 4.479 4.170 -0.000 0.000 0.292 141 I C -1.240 175.125 176.117 0.414 0.000 1.001 141 I CA -0.342 61.061 61.300 0.171 0.000 1.119 141 I CB 1.483 39.475 38.000 -0.013 0.000 1.289 141 I HN 0.636 nan 8.210 nan 0.000 0.438 142 D N 6.340 126.970 120.400 0.384 0.000 2.280 142 D HA 0.402 5.041 4.640 -0.000 0.000 0.236 142 D C 0.558 176.956 176.300 0.164 0.000 1.082 142 D CA -0.371 53.845 54.000 0.361 0.000 0.834 142 D CB 1.342 42.419 40.800 0.462 0.000 1.100 142 D HN 0.548 nan 8.370 nan 0.000 0.486 143 I N 0.451 121.055 120.570 0.056 0.000 3.974 143 I HA 0.444 4.614 4.170 -0.000 0.000 0.334 143 I C 1.121 177.238 176.117 -0.001 0.000 1.437 143 I CA -0.429 60.894 61.300 0.038 0.000 1.113 143 I CB 0.397 38.406 38.000 0.015 0.000 1.063 143 I HN 0.483 nan 8.210 nan 0.000 0.400 144 G N 1.609 110.389 108.800 -0.034 0.000 2.148 144 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.254 144 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.254 144 G C 0.371 175.214 174.900 -0.096 0.000 0.981 144 G CA 0.055 45.126 45.100 -0.049 0.000 0.670 144 G HN 0.923 nan 8.290 nan 0.000 0.528 145 A N -0.435 122.295 122.820 -0.150 0.000 2.322 145 A HA 0.758 5.078 4.320 -0.000 0.000 0.269 145 A C 0.928 178.383 177.584 -0.215 0.000 1.094 145 A CA 0.522 52.466 52.037 -0.155 0.000 0.807 145 A CB 0.534 19.449 19.000 -0.141 0.000 1.047 145 A HN 0.385 nan 8.150 nan 0.000 0.487 146 E N -0.128 119.984 120.200 -0.147 0.000 2.460 146 E HA 0.116 4.466 4.350 -0.000 0.000 0.200 146 E C 0.042 176.574 176.600 -0.113 0.000 1.011 146 E CA 0.700 57.021 56.400 -0.132 0.000 0.912 146 E CB 0.361 30.015 29.700 -0.076 0.000 0.953 146 E HN 0.730 nan 8.360 nan 0.000 0.494 147 S N -0.795 114.841 115.700 -0.107 0.000 2.596 147 S HA 0.267 4.737 4.470 -0.000 0.000 0.270 147 S C 0.304 174.858 174.600 -0.078 0.000 1.155 147 S CA -0.938 57.217 58.200 -0.075 0.000 0.827 147 S CB 2.250 65.420 63.200 -0.049 0.000 1.130 147 S HN -0.014 nan 8.310 nan 0.000 0.467 148 K N 0.778 121.141 120.400 -0.061 0.000 2.063 148 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 148 K C 1.870 178.434 176.600 -0.060 0.000 1.048 148 K CA 2.004 58.251 56.287 -0.067 0.000 0.928 148 K CB -0.406 32.053 32.500 -0.068 0.000 0.713 148 K HN 0.784 nan 8.250 nan 0.000 0.442 149 E N 0.650 120.822 120.200 -0.048 0.000 2.058 149 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 149 E C 1.974 178.549 176.600 -0.042 0.000 0.997 149 E CA 1.596 57.972 56.400 -0.040 0.000 0.801 149 E CB -0.051 29.631 29.700 -0.031 0.000 0.746 149 E HN 0.446 nan 8.360 nan 0.000 0.450 150 E N -0.147 120.024 120.200 -0.048 0.000 2.077 150 E HA -0.205 4.144 4.350 -0.000 0.000 0.193 150 E C 1.952 178.520 176.600 -0.053 0.000 0.989 150 E CA 1.038 57.408 56.400 -0.050 0.000 0.800 150 E CB -0.181 29.484 29.700 -0.057 0.000 0.746 150 E HN 0.367 nan 8.360 nan 0.000 0.452 151 A N 1.056 123.838 122.820 -0.063 0.000 1.908 151 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 151 A C 1.920 179.476 177.584 -0.046 0.000 1.181 151 A CA 1.777 53.778 52.037 -0.060 0.000 0.627 151 A CB -0.527 18.433 19.000 -0.068 0.000 0.818 151 A HN 0.342 nan 8.150 nan 0.000 0.445 152 E N -0.262 119.911 120.200 -0.045 0.000 2.106 152 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 152 E C 1.377 177.960 176.600 -0.028 0.000 0.984 152 E CA 1.023 57.402 56.400 -0.035 0.000 0.806 152 E CB -0.188 29.491 29.700 -0.035 0.000 0.750 152 E HN 0.512 nan 8.360 nan 0.000 0.458 153 D N 0.410 120.792 120.400 -0.030 0.000 2.178 153 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 153 D C 1.611 177.895 176.300 -0.027 0.000 0.980 153 D CA 1.128 55.112 54.000 -0.026 0.000 0.842 153 D CB -0.058 40.725 40.800 -0.027 0.000 0.948 153 D HN 0.218 nan 8.370 nan 0.000 0.472 154 M N -1.089 118.492 119.600 -0.032 0.000 2.659 154 M HA 0.136 4.616 4.480 -0.000 0.000 0.243 154 M C 1.157 177.438 176.300 -0.031 0.000 1.111 154 M CA 0.714 55.993 55.300 -0.035 0.000 1.070 154 M CB 0.635 33.210 32.600 -0.041 0.000 1.525 154 M HN 0.124 nan 8.290 nan 0.000 0.517 155 G N 0.069 108.856 108.800 -0.022 0.000 2.168 155 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.197 155 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.197 155 G C -0.052 174.843 174.900 -0.007 0.000 0.997 155 G CA -0.444 44.650 45.100 -0.011 0.000 0.658 155 G HN 0.259 nan 8.290 nan 0.000 0.513 156 V N 2.004 121.907 119.914 -0.018 0.000 2.546 156 V HA 0.667 4.786 4.120 -0.000 0.000 0.284 156 V C 0.573 176.654 176.094 -0.021 0.000 1.050 156 V CA 0.540 62.829 62.300 -0.018 0.000 0.981 156 V CB 1.446 33.253 31.823 -0.026 0.000 0.990 156 V HN 0.667 nan 8.190 nan 0.000 0.474 157 K N 3.669 124.059 120.400 -0.018 0.000 2.495 157 K HA 0.657 4.977 4.320 -0.000 0.000 0.268 157 K C -1.053 175.534 176.600 -0.022 0.000 1.008 157 K CA -1.084 55.192 56.287 -0.018 0.000 0.882 157 K CB 1.950 34.448 32.500 -0.003 0.000 1.443 157 K HN 0.354 nan 8.250 nan 0.000 0.447 158 I N 1.549 122.108 120.570 -0.019 0.000 2.662 158 I HA 0.069 4.239 4.170 -0.000 0.000 0.285 158 I C 1.064 177.175 176.117 -0.010 0.000 1.161 158 I CA 1.647 62.940 61.300 -0.011 0.000 1.415 158 I CB 0.178 38.178 38.000 0.001 0.000 1.385 158 I HN 1.122 nan 8.210 nan 0.000 0.552 159 G N 3.495 112.278 108.800 -0.029 0.000 2.218 159 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.216 159 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.216 159 G C 0.435 175.263 174.900 -0.119 0.000 0.994 159 G CA -0.202 44.866 45.100 -0.052 0.000 0.637 159 G HN 0.532 nan 8.290 nan 0.000 0.505 160 T N 1.958 116.464 114.554 -0.079 0.000 2.934 160 T HA 0.434 4.784 4.350 -0.000 0.000 0.306 160 T C 0.872 175.501 174.700 -0.119 0.000 1.042 160 T CA 0.637 62.690 62.100 -0.078 0.000 1.145 160 T CB 1.510 70.360 68.868 -0.030 0.000 0.982 160 T HN 1.399 nan 8.240 nan 0.000 0.544 161 V N 2.337 122.174 119.914 -0.128 0.000 2.716 161 V HA 0.775 4.895 4.120 -0.000 0.000 0.304 161 V C -0.316 175.828 176.094 0.083 0.000 1.053 161 V CA -0.910 61.319 62.300 -0.117 0.000 0.984 161 V CB 1.107 32.769 31.823 -0.269 0.000 1.021 161 V HN 0.790 nan 8.190 nan 0.000 0.467 162 I N 2.987 123.593 120.570 0.060 0.000 2.619 162 I HA 0.625 4.795 4.170 -0.000 0.000 0.292 162 I C -0.058 176.133 176.117 0.124 0.000 1.100 162 I CA -0.366 60.996 61.300 0.103 0.000 1.043 162 I CB 2.634 40.586 38.000 -0.080 0.000 1.239 162 I HN 0.972 nan 8.210 nan 0.000 0.420 163 T N -0.127 114.583 114.554 0.261 0.000 2.930 163 T HA 0.465 4.815 4.350 -0.000 0.000 0.290 163 T C -0.481 174.379 174.700 0.266 0.000 1.052 163 T CA -0.731 61.496 62.100 0.212 0.000 1.017 163 T CB 1.535 70.594 68.868 0.318 0.000 1.137 163 T HN 0.328 nan 8.240 nan 0.000 0.511 164 W N 1.339 122.766 121.300 0.212 0.000 2.209 164 W HA 0.140 4.800 4.660 -0.000 0.000 0.344 164 W C 0.484 176.945 176.519 -0.095 0.000 1.285 164 W CA 0.116 57.404 57.345 -0.095 0.000 1.267 164 W CB 0.058 29.420 29.460 -0.163 0.000 1.167 164 W HN 0.782 nan 8.180 nan 0.000 0.574 165 D N 1.425 121.866 120.400 0.069 0.000 2.416 165 D HA 0.319 4.959 4.640 -0.000 0.000 0.240 165 D C 0.135 176.442 176.300 0.011 0.000 1.250 165 D CA 0.283 54.298 54.000 0.025 0.000 0.967 165 D CB -0.187 40.663 40.800 0.083 0.000 1.059 165 D HN 0.358 nan 8.370 nan 0.000 0.512 166 G N 3.037 111.846 108.800 0.016 0.000 2.482 166 G HA2 0.653 4.613 3.960 -0.000 0.000 0.317 166 G HA3 0.653 4.613 3.960 -0.000 0.000 0.317 166 G C -0.858 174.014 174.900 -0.047 0.000 1.241 166 G CA -1.084 43.994 45.100 -0.036 0.000 0.967 166 G HN 0.522 nan 8.290 nan 0.000 0.482 167 R N 0.818 121.279 120.500 -0.064 0.000 2.795 167 R HA 0.678 5.018 4.340 -0.000 0.000 0.275 167 R C -1.306 174.946 176.300 -0.080 0.000 0.981 167 R CA -1.021 55.045 56.100 -0.056 0.000 0.917 167 R CB 1.760 32.054 30.300 -0.009 0.000 1.202 167 R HN 0.441 nan 8.270 nan 0.000 0.469 168 L N 1.781 122.945 121.223 -0.099 0.000 2.410 168 L HA 0.273 4.613 4.340 -0.000 0.000 0.273 168 L C -0.729 176.198 176.870 0.095 0.000 1.152 168 L CA 0.941 55.729 54.840 -0.087 0.000 0.855 168 L CB 0.366 42.278 42.059 -0.244 0.000 1.129 168 L HN 0.661 nan 8.230 nan 0.000 0.463 169 E N 4.442 124.764 120.200 0.203 0.000 2.429 169 E HA 0.431 4.781 4.350 -0.000 0.000 0.276 169 E C -1.007 175.837 176.600 0.407 0.000 0.953 169 E CA -0.914 55.659 56.400 0.288 0.000 0.787 169 E CB 1.646 31.435 29.700 0.147 0.000 1.307 169 E HN 0.537 nan 8.360 nan 0.000 0.458 170 R N 0.776 121.462 120.500 0.310 0.000 2.410 170 R HA 0.494 4.834 4.340 -0.000 0.000 0.288 170 R C -0.295 176.023 176.300 0.032 0.000 1.051 170 R CA -0.388 55.810 56.100 0.163 0.000 1.021 170 R CB 0.706 31.020 30.300 0.024 0.000 1.032 170 R HN 0.264 nan 8.270 nan 0.000 0.481 171 L N 3.225 124.411 121.223 -0.062 0.000 2.345 171 L HA 0.336 4.676 4.340 -0.000 0.000 0.274 171 L C 0.833 177.633 176.870 -0.118 0.000 0.999 171 L CA -0.332 54.476 54.840 -0.053 0.000 0.849 171 L CB 1.503 43.563 42.059 0.003 0.000 1.220 171 L HN 0.989 nan 8.230 nan 0.000 0.422 172 G N 2.692 111.432 108.800 -0.101 0.000 2.578 172 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.275 172 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.275 172 G C 0.566 175.348 174.900 -0.197 0.000 1.271 172 G CA 0.499 45.527 45.100 -0.119 0.000 0.941 172 G HN 0.643 nan 8.290 nan 0.000 0.564 173 K N -0.941 119.326 120.400 -0.221 0.000 2.103 173 K HA 0.095 4.415 4.320 -0.000 0.000 0.204 173 K C 1.959 178.203 176.600 -0.594 0.000 1.052 173 K CA 2.134 58.184 56.287 -0.394 0.000 0.945 173 K CB -0.087 32.164 32.500 -0.415 0.000 0.722 173 K HN 0.611 nan 8.250 nan 0.000 0.443 174 H N -1.694 117.250 119.070 -0.209 0.000 3.233 174 H HA 0.304 4.860 4.556 -0.000 0.000 0.263 174 H C -0.091 174.990 175.328 -0.411 0.000 1.168 174 H CA -0.115 55.788 56.048 -0.242 0.000 1.159 174 H CB 0.910 30.596 29.762 -0.127 0.000 1.593 174 H HN -0.079 nan 8.280 nan 0.000 0.580 175 R N -0.131 120.135 120.500 -0.390 0.000 2.856 175 R HA 0.567 4.907 4.340 -0.000 0.000 0.258 175 R C -1.167 174.732 176.300 -0.668 0.000 1.066 175 R CA -0.549 55.318 56.100 -0.390 0.000 1.045 175 R CB 1.627 31.858 30.300 -0.115 0.000 1.178 175 R HN -0.170 nan 8.270 nan 0.000 0.499 176 F N -0.588 119.425 119.950 0.105 0.000 2.613 176 F HA 0.488 5.015 4.527 -0.000 0.000 0.310 176 F C -0.749 175.254 175.800 0.338 0.000 1.085 176 F CA -0.965 57.170 58.000 0.225 0.000 0.945 176 F CB 1.797 40.979 39.000 0.303 0.000 1.298 176 F HN 0.085 nan 8.300 nan 0.000 0.455 177 V N 1.596 121.802 119.914 0.486 0.000 2.555 177 V HA 0.883 5.003 4.120 -0.000 0.000 0.302 177 V C -0.888 175.242 176.094 0.059 0.000 1.038 177 V CA -0.030 62.457 62.300 0.311 0.000 0.887 177 V CB 1.713 33.625 31.823 0.149 0.000 0.991 177 V HN 0.856 nan 8.190 nan 0.000 0.434 178 S N 4.916 120.446 115.700 -0.282 0.000 2.587 178 S HA 0.492 4.962 4.470 -0.000 0.000 0.269 178 S C -1.030 173.265 174.600 -0.508 0.000 1.154 178 S CA -0.610 57.220 58.200 -0.617 0.000 0.824 178 S CB 1.447 63.879 63.200 -1.281 0.000 1.118 178 S HN 1.052 nan 8.310 nan 0.000 0.462 179 I N 3.034 123.392 120.570 -0.354 0.000 2.696 179 I HA 0.460 4.629 4.170 -0.000 0.000 0.284 179 I C 1.034 177.018 176.117 -0.222 0.000 1.129 179 I CA 1.141 62.325 61.300 -0.193 0.000 1.410 179 I CB 0.997 38.980 38.000 -0.028 0.000 1.399 179 I HN 1.334 nan 8.210 nan 0.000 0.579 180 A N 4.836 127.638 122.820 -0.030 0.000 2.832 180 A HA -0.252 4.068 4.320 -0.000 0.000 0.280 180 A C 0.834 178.449 177.584 0.052 0.000 1.464 180 A CA 1.094 53.161 52.037 0.050 0.000 0.804 180 A CB -2.469 16.564 19.000 0.056 0.000 1.020 180 A HN 0.763 nan 8.150 nan 0.000 0.563 181 F N 0.549 120.523 119.950 0.041 0.000 2.202 181 F HA -0.005 4.522 4.527 -0.000 0.000 0.301 181 F C 1.459 177.270 175.800 0.018 0.000 1.082 181 F CA 1.469 59.475 58.000 0.010 0.000 1.313 181 F CB -0.155 38.852 39.000 0.011 0.000 1.024 181 F HN 0.502 nan 8.300 nan 0.000 0.495 182 D N 0.375 120.925 120.400 0.250 0.000 2.374 182 D HA 0.037 4.677 4.640 -0.000 0.000 0.240 182 D C -0.415 175.962 176.300 0.129 0.000 1.229 182 D CA 0.204 54.317 54.000 0.189 0.000 0.895 182 D CB 0.135 41.107 40.800 0.287 0.000 1.046 182 D HN 0.016 nan 8.370 nan 0.000 0.498 183 D N 2.509 122.840 120.400 -0.115 0.000 2.720 183 D HA 0.100 4.740 4.640 -0.000 0.000 0.285 183 D C 1.049 177.293 176.300 -0.093 0.000 1.359 183 D CA -0.231 53.631 54.000 -0.230 0.000 0.818 183 D CB 0.272 40.579 40.800 -0.822 0.000 1.108 183 D HN 0.172 nan 8.370 nan 0.000 0.474 184 R N 0.145 120.658 120.500 0.022 0.000 2.189 184 R HA -0.028 4.312 4.340 -0.000 0.000 0.223 184 R C 1.726 178.104 176.300 0.131 0.000 1.092 184 R CA 0.305 56.445 56.100 0.067 0.000 0.989 184 R CB -0.301 30.038 30.300 0.065 0.000 0.876 184 R HN 0.322 nan 8.270 nan 0.000 0.457 185 I N 0.988 121.654 120.570 0.160 0.000 2.394 185 I HA -0.157 4.013 4.170 -0.000 0.000 0.251 185 I C 2.051 178.238 176.117 0.116 0.000 1.136 185 I CA 1.069 62.433 61.300 0.107 0.000 1.425 185 I CB -0.161 37.814 38.000 -0.043 0.000 1.079 185 I HN 0.093 nan 8.210 nan 0.000 0.425 186 A N -0.737 122.126 122.820 0.072 0.000 1.930 186 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 186 A C 2.326 179.947 177.584 0.062 0.000 1.176 186 A CA 1.507 53.582 52.037 0.064 0.000 0.632 186 A CB -0.974 18.052 19.000 0.043 0.000 0.819 186 A HN 0.258 nan 8.150 nan 0.000 0.445 187 V N -1.105 118.842 119.914 0.055 0.000 2.287 187 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 187 V C 2.353 178.468 176.094 0.035 0.000 1.053 187 V CA 2.208 64.536 62.300 0.045 0.000 1.027 187 V CB -1.121 30.728 31.823 0.043 0.000 0.646 187 V HN 0.727 nan 8.190 nan 0.000 0.447 188 Y N 1.498 121.778 120.300 -0.033 0.000 2.114 188 Y HA -0.314 4.236 4.550 -0.000 0.000 0.282 188 Y C 2.651 178.508 175.900 -0.071 0.000 1.165 188 Y CA 2.437 60.504 58.100 -0.055 0.000 1.148 188 Y CB -0.640 37.787 38.460 -0.055 0.000 0.972 188 Y HN 0.235 nan 8.280 nan 0.000 0.504 189 T N 1.752 116.313 114.554 0.012 0.000 2.684 189 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 189 T C 1.901 176.503 174.700 -0.164 0.000 1.036 189 T CA 2.289 64.351 62.100 -0.063 0.000 1.148 189 T CB -0.689 68.206 68.868 0.044 0.000 0.863 189 T HN 0.641 nan 8.240 nan 0.000 0.436 190 I N -0.514 119.987 120.570 -0.115 0.000 2.493 190 I HA -0.013 4.157 4.170 -0.000 0.000 0.254 190 I C 2.085 177.945 176.117 -0.429 0.000 1.160 190 I CA 1.290 62.483 61.300 -0.177 0.000 1.445 190 I CB -0.665 37.337 38.000 0.002 0.000 1.086 190 I HN 0.143 nan 8.210 nan 0.000 0.433 191 L N 0.773 121.775 121.223 -0.368 0.000 2.093 191 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 191 L C 2.793 179.365 176.870 -0.497 0.000 1.085 191 L CA 1.135 55.730 54.840 -0.407 0.000 0.755 191 L CB -0.610 41.259 42.059 -0.317 0.000 0.904 191 L HN 0.253 nan 8.230 nan 0.000 0.435 192 E N -0.229 119.655 120.200 -0.526 0.000 2.107 192 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 192 E C 2.386 178.776 176.600 -0.349 0.000 0.982 192 E CA 0.902 57.022 56.400 -0.466 0.000 0.809 192 E CB -0.152 29.257 29.700 -0.485 0.000 0.756 192 E HN 0.285 nan 8.360 nan 0.000 0.459 193 V N 1.758 121.490 119.914 -0.304 0.000 2.343 193 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 193 V C 2.472 178.425 176.094 -0.235 0.000 1.051 193 V CA 1.796 63.982 62.300 -0.189 0.000 1.036 193 V CB -0.835 30.959 31.823 -0.047 0.000 0.654 193 V HN 0.231 nan 8.190 nan 0.000 0.451 194 A N -0.232 122.271 122.820 -0.527 0.000 1.933 194 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 194 A C 2.289 179.677 177.584 -0.326 0.000 1.175 194 A CA 1.904 53.629 52.037 -0.520 0.000 0.628 194 A CB -0.395 18.128 19.000 -0.795 0.000 0.814 194 A HN 0.564 nan 8.150 nan 0.000 0.444 195 K N -0.662 119.423 120.400 -0.524 0.000 2.097 195 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 195 K C 2.191 178.617 176.600 -0.291 0.000 1.050 195 K CA 1.359 57.256 56.287 -0.649 0.000 0.938 195 K CB -0.153 31.867 32.500 -0.801 0.000 0.718 195 K HN 0.571 nan 8.250 nan 0.000 0.442 196 Q N 0.458 120.128 119.800 -0.217 0.000 2.269 196 Q HA -0.003 4.337 4.340 -0.000 0.000 0.201 196 Q C 0.434 176.397 176.000 -0.062 0.000 0.946 196 Q CA 0.153 55.883 55.803 -0.122 0.000 0.877 196 Q CB 0.070 28.739 28.738 -0.114 0.000 0.963 196 Q HN 0.131 nan 8.270 nan 0.000 0.472 197 L N 2.683 123.885 121.223 -0.035 0.000 2.410 197 L HA 0.021 4.361 4.340 -0.000 0.000 0.273 197 L C -0.508 176.380 176.870 0.029 0.000 1.144 197 L CA 0.754 55.608 54.840 0.025 0.000 0.863 197 L CB 0.235 42.361 42.059 0.112 0.000 1.140 197 L HN -0.030 nan 8.230 nan 0.000 0.463 198 K N 2.261 122.673 120.400 0.021 0.000 2.513 198 K HA 0.456 4.776 4.320 -0.000 0.000 0.251 198 K C -0.760 175.847 176.600 0.012 0.000 0.939 198 K CA -0.875 55.424 56.287 0.019 0.000 0.793 198 K CB 1.372 33.879 32.500 0.012 0.000 1.241 198 K HN 0.397 nan 8.250 nan 0.000 0.431 199 D N 0.609 121.014 120.400 0.008 0.000 2.701 199 D HA -0.222 4.418 4.640 -0.000 0.000 0.235 199 D C -0.464 175.831 176.300 -0.008 0.000 1.155 199 D CA 1.395 55.392 54.000 -0.005 0.000 0.649 199 D CB -0.778 40.016 40.800 -0.010 0.000 1.050 199 D HN 0.793 nan 8.370 nan 0.000 0.425 200 A N 0.426 123.249 122.820 0.006 0.000 2.440 200 A HA 0.327 4.647 4.320 -0.000 0.000 0.251 200 A C 0.781 178.358 177.584 -0.011 0.000 1.089 200 A CA -0.111 51.934 52.037 0.013 0.000 0.779 200 A CB 0.536 19.559 19.000 0.038 0.000 1.022 200 A HN 0.144 nan 8.150 nan 0.000 0.492 201 K N 1.307 121.681 120.400 -0.043 0.000 2.480 201 K HA 0.456 4.776 4.320 -0.000 0.000 0.241 201 K C -0.232 176.388 176.600 0.034 0.000 1.261 201 K CA 0.909 57.142 56.287 -0.089 0.000 1.193 201 K CB -0.028 32.237 32.500 -0.392 0.000 1.598 201 K HN 0.785 nan 8.250 nan 0.000 0.278 202 A N 0.821 123.668 122.820 0.044 0.000 2.577 202 A HA 0.317 4.637 4.320 -0.000 0.000 0.297 202 A C -1.708 175.910 177.584 0.056 0.000 1.060 202 A CA -0.954 51.130 52.037 0.077 0.000 0.697 202 A CB 1.149 20.204 19.000 0.091 0.000 1.281 202 A HN 0.277 nan 8.150 nan 0.000 0.402 203 D N 1.643 122.096 120.400 0.089 0.000 2.411 203 D HA 0.461 5.101 4.640 -0.000 0.000 0.225 203 D C -0.690 175.664 176.300 0.090 0.000 1.156 203 D CA 0.336 54.399 54.000 0.105 0.000 0.874 203 D CB 0.854 41.759 40.800 0.175 0.000 1.034 203 D HN 0.230 nan 8.370 nan 0.000 0.502 204 V N 5.049 124.942 119.914 -0.034 0.000 2.407 204 V HA 0.247 4.367 4.120 -0.000 0.000 0.278 204 V C -0.551 175.375 176.094 -0.280 0.000 1.037 204 V CA -0.601 61.597 62.300 -0.169 0.000 0.900 204 V CB 0.760 32.384 31.823 -0.333 0.000 0.983 204 V HN 0.380 nan 8.190 nan 0.000 0.459 205 Y N 4.645 124.844 120.300 -0.170 0.000 2.478 205 Y HA 0.527 5.077 4.550 -0.000 0.000 0.329 205 Y C -0.165 175.651 175.900 -0.141 0.000 0.967 205 Y CA -0.721 57.325 58.100 -0.090 0.000 1.255 205 Y CB 0.890 39.314 38.460 -0.059 0.000 1.103 205 Y HN 0.517 nan 8.280 nan 0.000 0.497 206 F N 2.782 122.847 119.950 0.191 0.000 2.438 206 F HA 0.443 4.970 4.527 -0.000 0.000 0.356 206 F C -0.005 175.889 175.800 0.157 0.000 1.099 206 F CA -0.804 57.286 58.000 0.149 0.000 1.185 206 F CB 0.633 39.690 39.000 0.095 0.000 1.115 206 F HN 0.034 nan 8.300 nan 0.000 0.526 207 V N 3.264 123.365 119.914 0.312 0.000 2.443 207 V HA 0.600 4.720 4.120 -0.000 0.000 0.293 207 V C -0.126 176.085 176.094 0.195 0.000 1.021 207 V CA -1.174 61.262 62.300 0.226 0.000 0.848 207 V CB 1.444 33.374 31.823 0.179 0.000 0.998 207 V HN 0.858 nan 8.190 nan 0.000 0.424 208 A N 3.772 126.691 122.820 0.165 0.000 2.506 208 A HA 0.617 4.937 4.320 -0.000 0.000 0.320 208 A C 0.727 178.392 177.584 0.135 0.000 1.424 208 A CA -0.232 51.888 52.037 0.138 0.000 1.044 208 A CB -0.190 18.876 19.000 0.109 0.000 1.140 208 A HN 0.933 nan 8.150 nan 0.000 0.538 209 T N -0.036 114.611 114.554 0.155 0.000 2.882 209 T HA 0.543 4.893 4.350 -0.000 0.000 0.287 209 T C 0.426 175.212 174.700 0.144 0.000 1.014 209 T CA -0.071 62.115 62.100 0.143 0.000 1.049 209 T CB 1.081 70.038 68.868 0.150 0.000 1.001 209 T HN 1.275 nan 8.240 nan 0.000 0.525 210 V N 0.065 120.043 119.914 0.106 0.000 2.966 210 V HA 0.490 4.610 4.120 -0.000 0.000 0.317 210 V C 0.395 176.529 176.094 0.067 0.000 1.070 210 V CA -1.176 61.179 62.300 0.092 0.000 1.008 210 V CB 0.713 32.577 31.823 0.067 0.000 1.070 210 V HN 1.047 nan 8.190 nan 0.000 0.457 211 Q N -0.602 119.230 119.800 0.054 0.000 2.461 211 Q HA -0.250 4.090 4.340 -0.000 0.000 0.273 211 Q C 1.235 177.219 176.000 -0.027 0.000 1.163 211 Q CA 1.092 56.906 55.803 0.018 0.000 0.929 211 Q CB -0.969 27.779 28.738 0.016 0.000 1.334 211 Q HN 0.968 nan 8.270 nan 0.000 0.499 212 E N 1.266 121.410 120.200 -0.093 0.000 2.077 212 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 212 E C 1.183 177.665 176.600 -0.197 0.000 0.989 212 E CA 1.210 57.483 56.400 -0.211 0.000 0.800 212 E CB 0.240 29.609 29.700 -0.552 0.000 0.746 212 E HN 0.445 nan 8.360 nan 0.000 0.452 213 E N 0.234 120.319 120.200 -0.191 0.000 2.409 213 E HA -0.095 4.255 4.350 -0.000 0.000 0.198 213 E C 1.860 178.449 176.600 -0.019 0.000 1.024 213 E CA 0.981 57.338 56.400 -0.073 0.000 0.861 213 E CB 0.219 29.908 29.700 -0.018 0.000 0.788 213 E HN 0.316 nan 8.360 nan 0.000 0.521 214 V N -4.187 115.714 119.914 -0.022 0.000 3.427 214 V HA 0.564 4.684 4.120 -0.000 0.000 0.305 214 V C 1.002 177.093 176.094 -0.004 0.000 1.412 214 V CA 0.300 62.596 62.300 -0.007 0.000 1.086 214 V CB 0.562 32.384 31.823 -0.003 0.000 0.964 214 V HN 0.117 nan 8.190 nan 0.000 0.439 215 G N 0.791 109.586 108.800 -0.008 0.000 2.321 215 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.219 215 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.219 215 G C 0.068 174.968 174.900 0.000 0.000 1.057 215 G CA -0.299 44.802 45.100 0.001 0.000 0.849 215 G HN 0.881 nan 8.290 nan 0.000 0.520 216 L N -1.339 119.878 121.223 -0.010 0.000 3.843 216 L HA -0.298 4.042 4.340 -0.000 0.000 0.411 216 L C 2.324 179.201 176.870 0.012 0.000 1.205 216 L CA 1.165 56.008 54.840 0.004 0.000 0.945 216 L CB -1.574 40.501 42.059 0.027 0.000 1.929 216 L HN 0.493 nan 8.230 nan 0.000 0.934 217 R N 0.693 121.196 120.500 0.004 0.000 2.062 217 R HA -0.042 4.298 4.340 -0.000 0.000 0.229 217 R C 2.226 178.533 176.300 0.012 0.000 1.128 217 R CA 1.500 57.602 56.100 0.003 0.000 0.960 217 R CB -0.304 29.994 30.300 -0.004 0.000 0.855 217 R HN 0.561 nan 8.270 nan 0.000 0.432 218 G N 1.189 110.004 108.800 0.024 0.000 2.408 218 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 218 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 218 G C 1.627 176.558 174.900 0.052 0.000 1.150 218 G CA 0.755 45.878 45.100 0.039 0.000 0.776 218 G HN 0.393 nan 8.290 nan 0.000 0.542 219 A N 0.721 123.577 122.820 0.060 0.000 1.902 219 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 219 A C 2.293 179.911 177.584 0.057 0.000 1.181 219 A CA 1.819 53.899 52.037 0.070 0.000 0.623 219 A CB -0.466 18.583 19.000 0.082 0.000 0.818 219 A HN 0.367 nan 8.150 nan 0.000 0.443 220 R N -0.247 120.279 120.500 0.043 0.000 2.080 220 R HA -0.173 4.167 4.340 -0.000 0.000 0.236 220 R C 2.412 178.745 176.300 0.056 0.000 1.137 220 R CA 2.577 58.700 56.100 0.039 0.000 0.943 220 R CB -0.669 29.639 30.300 0.014 0.000 0.846 220 R HN 0.654 nan 8.270 nan 0.000 0.431 221 T N -1.613 112.960 114.554 0.031 0.000 2.812 221 T HA -0.091 4.258 4.350 -0.000 0.000 0.264 221 T C 2.103 176.845 174.700 0.069 0.000 1.042 221 T CA 1.323 63.439 62.100 0.026 0.000 1.140 221 T CB -0.398 68.460 68.868 -0.017 0.000 0.870 221 T HN 0.423 nan 8.240 nan 0.000 0.445 222 S N 2.527 118.260 115.700 0.054 0.000 2.383 222 S HA 0.131 4.601 4.470 -0.000 0.000 0.227 222 S C 2.495 177.108 174.600 0.022 0.000 1.026 222 S CA 0.778 59.003 58.200 0.043 0.000 0.981 222 S CB -1.002 62.229 63.200 0.051 0.000 0.818 222 S HN 0.729 nan 8.310 nan 0.000 0.472 223 A N 1.102 123.944 122.820 0.037 0.000 1.933 223 A HA 0.064 4.384 4.320 -0.000 0.000 0.218 223 A C 1.957 179.538 177.584 -0.005 0.000 1.175 223 A CA 1.358 53.396 52.037 0.001 0.000 0.628 223 A CB -1.089 17.923 19.000 0.020 0.000 0.814 223 A HN 0.564 nan 8.150 nan 0.000 0.444 224 F N 0.883 120.788 119.950 -0.075 0.000 2.102 224 F HA -0.049 4.478 4.527 -0.000 0.000 0.298 224 F C 2.396 178.139 175.800 -0.094 0.000 1.105 224 F CA 1.698 59.651 58.000 -0.078 0.000 1.239 224 F CB -0.514 38.450 39.000 -0.060 0.000 0.991 224 F HN 0.242 nan 8.300 nan 0.000 0.474 225 G N 0.355 109.254 108.800 0.166 0.000 2.418 225 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 225 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 225 G C 1.707 176.527 174.900 -0.134 0.000 1.158 225 G CA 1.239 46.366 45.100 0.045 0.000 0.771 225 G HN 0.462 nan 8.290 nan 0.000 0.545 226 I N -0.272 120.168 120.570 -0.216 0.000 2.333 226 I HA 0.009 4.179 4.170 -0.000 0.000 0.246 226 I C 1.210 177.104 176.117 -0.372 0.000 1.106 226 I CA 0.671 61.712 61.300 -0.433 0.000 1.411 226 I CB -0.068 37.615 38.000 -0.528 0.000 1.082 226 I HN 0.235 nan 8.210 nan 0.000 0.420 227 E N 1.289 121.315 120.200 -0.290 0.000 2.240 227 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 227 E C -2.134 174.326 176.600 -0.232 0.000 1.385 227 E CA -0.535 55.701 56.400 -0.274 0.000 0.686 227 E CB -0.566 28.961 29.700 -0.289 0.000 1.125 227 E HN 0.250 nan 8.360 nan 0.000 0.359 228 P HA 0.061 nan 4.420 nan 0.000 0.274 228 P C 0.086 177.281 177.300 -0.176 0.000 1.237 228 P CA -0.143 62.867 63.100 -0.151 0.000 0.793 228 P CB 0.712 32.357 31.700 -0.092 0.000 0.977 229 D N -0.425 119.861 120.400 -0.189 0.000 2.183 229 D HA -0.009 4.631 4.640 -0.000 0.000 0.205 229 D C 0.096 176.013 176.300 -0.638 0.000 0.962 229 D CA 1.735 55.490 54.000 -0.409 0.000 0.849 229 D CB 0.010 40.558 40.800 -0.421 0.000 0.978 229 D HN 0.415 nan 8.370 nan 0.000 0.488 230 Y N -0.667 119.580 120.300 -0.090 0.000 2.512 230 Y HA 0.562 5.112 4.550 -0.000 0.000 0.348 230 Y C 0.639 176.440 175.900 -0.164 0.000 0.990 230 Y CA -1.120 56.883 58.100 -0.163 0.000 1.033 230 Y CB 2.441 40.820 38.460 -0.135 0.000 1.259 230 Y HN -0.253 nan 8.280 nan 0.000 0.461 231 G N 1.337 110.037 108.800 -0.167 0.000 2.524 231 G HA2 0.731 4.690 3.960 -0.000 0.000 0.310 231 G HA3 0.731 4.690 3.960 -0.000 0.000 0.310 231 G C -1.998 172.616 174.900 -0.477 0.000 1.279 231 G CA -0.634 44.373 45.100 -0.154 0.000 0.974 231 G HN 0.337 nan 8.290 nan 0.000 0.484 232 F N 0.174 120.196 119.950 0.120 0.000 2.578 232 F HA 0.721 5.248 4.527 -0.000 0.000 0.311 232 F C 0.378 176.248 175.800 0.117 0.000 1.094 232 F CA -0.813 57.258 58.000 0.119 0.000 0.923 232 F CB 2.704 41.775 39.000 0.118 0.000 1.230 232 F HN 0.698 nan 8.300 nan 0.000 0.450 233 A N 2.990 125.983 122.820 0.289 0.000 2.355 233 A HA 0.925 5.245 4.320 -0.000 0.000 0.324 233 A C -1.079 176.634 177.584 0.215 0.000 1.117 233 A CA -0.663 51.510 52.037 0.226 0.000 0.785 233 A CB 0.947 20.056 19.000 0.181 0.000 1.254 233 A HN 0.711 nan 8.150 nan 0.000 0.453 234 I N 1.774 122.453 120.570 0.182 0.000 2.418 234 I HA 0.422 4.592 4.170 -0.000 0.000 0.287 234 I C -0.898 175.295 176.117 0.126 0.000 1.008 234 I CA -0.326 61.058 61.300 0.141 0.000 1.104 234 I CB 1.868 39.938 38.000 0.118 0.000 1.264 234 I HN 0.633 nan 8.210 nan 0.000 0.438 235 D N 3.751 124.219 120.400 0.114 0.000 2.664 235 D HA 0.463 5.103 4.640 -0.000 0.000 0.292 235 D C -0.967 175.382 176.300 0.081 0.000 1.214 235 D CA -0.232 53.836 54.000 0.114 0.000 0.932 235 D CB 2.779 43.681 40.800 0.170 0.000 1.420 235 D HN 0.229 nan 8.370 nan 0.000 0.471 236 V N -1.230 118.732 119.914 0.080 0.000 2.953 236 V HA 0.762 4.882 4.120 -0.000 0.000 0.304 236 V C 0.261 176.380 176.094 0.042 0.000 1.073 236 V CA -0.133 62.198 62.300 0.052 0.000 1.064 236 V CB 1.273 33.132 31.823 0.059 0.000 1.047 236 V HN 0.531 nan 8.190 nan 0.000 0.478 237 T N 1.889 116.451 114.554 0.013 0.000 2.901 237 T HA 0.599 4.949 4.350 -0.000 0.000 0.293 237 T C -0.397 174.283 174.700 -0.034 0.000 1.084 237 T CA -0.805 61.295 62.100 -0.000 0.000 1.008 237 T CB 1.299 70.173 68.868 0.010 0.000 1.170 237 T HN 0.708 nan 8.240 nan 0.000 0.509 238 I N 2.726 123.268 120.570 -0.045 0.000 2.587 238 I HA 0.334 4.504 4.170 -0.000 0.000 0.284 238 I C 0.560 176.614 176.117 -0.105 0.000 1.134 238 I CA -0.023 61.231 61.300 -0.075 0.000 1.410 238 I CB 0.746 38.706 38.000 -0.067 0.000 1.392 238 I HN 0.635 nan 8.210 nan 0.000 0.545 239 A N 6.023 128.757 122.820 -0.143 0.000 2.316 239 A HA 0.685 5.005 4.320 -0.000 0.000 0.324 239 A C 0.461 177.915 177.584 -0.217 0.000 1.375 239 A CA -0.441 51.482 52.037 -0.189 0.000 0.882 239 A CB 0.752 19.642 19.000 -0.182 0.000 1.152 239 A HN 0.843 nan 8.150 nan 0.000 0.512 240 A N 2.894 125.589 122.820 -0.207 0.000 2.708 240 A HA 0.365 4.685 4.320 -0.000 0.000 0.293 240 A C 0.234 177.715 177.584 -0.171 0.000 1.303 240 A CA -0.024 51.913 52.037 -0.166 0.000 0.949 240 A CB -0.312 18.612 19.000 -0.126 0.000 1.121 240 A HN 0.729 nan 8.150 nan 0.000 0.542 241 D N 1.319 121.588 120.400 -0.218 0.000 2.767 241 D HA 0.225 4.865 4.640 -0.000 0.000 0.231 241 D C 0.182 176.444 176.300 -0.063 0.000 1.105 241 D CA -0.038 53.861 54.000 -0.169 0.000 1.024 241 D CB -0.737 39.941 40.800 -0.203 0.000 1.123 241 D HN 0.624 nan 8.370 nan 0.000 0.470 242 I N -4.726 115.820 120.570 -0.040 0.000 3.042 242 I HA 0.640 4.810 4.170 -0.000 0.000 0.310 242 I C -2.806 173.322 176.117 0.018 0.000 1.117 242 I CA -3.159 58.150 61.300 0.015 0.000 1.003 242 I CB 1.660 39.697 38.000 0.060 0.000 1.228 242 I HN -0.343 nan 8.210 nan 0.000 0.443 243 P HA 0.185 nan 4.420 nan 0.000 0.266 243 P C 0.686 177.995 177.300 0.015 0.000 1.195 243 P CA 1.054 64.167 63.100 0.022 0.000 0.768 243 P CB 0.603 32.317 31.700 0.024 0.000 0.838 244 G N 1.361 110.166 108.800 0.009 0.000 2.179 244 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.260 244 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.260 244 G C 0.165 175.061 174.900 -0.007 0.000 0.977 244 G CA 0.195 45.297 45.100 0.004 0.000 0.641 244 G HN 0.626 nan 8.290 nan 0.000 0.533 245 T N 2.888 117.432 114.554 -0.016 0.000 2.749 245 T HA 0.544 4.894 4.350 -0.000 0.000 0.287 245 T C -2.175 172.493 174.700 -0.052 0.000 0.970 245 T CA -0.891 61.182 62.100 -0.045 0.000 0.980 245 T CB 2.099 70.931 68.868 -0.060 0.000 0.924 245 T HN 0.091 nan 8.240 nan 0.000 0.456 246 P HA 0.106 nan 4.420 nan 0.000 0.266 246 P C 1.147 178.391 177.300 -0.094 0.000 1.195 246 P CA -0.223 62.836 63.100 -0.069 0.000 0.768 246 P CB 0.688 32.316 31.700 -0.120 0.000 0.838 247 E N 2.126 122.337 120.200 0.020 0.000 2.108 247 E HA -0.292 4.058 4.350 -0.000 0.000 0.203 247 E C 1.632 178.260 176.600 0.047 0.000 1.022 247 E CA 1.766 58.203 56.400 0.061 0.000 0.823 247 E CB -0.649 29.113 29.700 0.104 0.000 0.744 247 E HN 0.720 nan 8.360 nan 0.000 0.456 248 H N 0.544 119.629 119.070 0.026 0.000 2.545 248 H HA 0.092 4.648 4.556 -0.000 0.000 0.282 248 H C 1.018 176.351 175.328 0.009 0.000 1.020 248 H CA 0.786 56.847 56.048 0.021 0.000 1.243 248 H CB -0.021 29.752 29.762 0.017 0.000 1.377 248 H HN 0.084 nan 8.280 nan 0.000 0.581 249 K N 0.471 120.622 120.400 -0.415 0.000 2.358 249 K HA 0.096 4.416 4.320 -0.000 0.000 0.197 249 K C 1.629 178.127 176.600 -0.171 0.000 1.025 249 K CA -0.106 56.004 56.287 -0.296 0.000 1.104 249 K CB 0.569 32.846 32.500 -0.372 0.000 0.855 249 K HN 0.351 nan 8.250 nan 0.000 0.531 250 Q N 0.303 120.010 119.800 -0.155 0.000 2.230 250 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 250 Q C 1.030 176.897 176.000 -0.223 0.000 0.963 250 Q CA 0.889 56.566 55.803 -0.210 0.000 0.866 250 Q CB 0.048 28.615 28.738 -0.285 0.000 0.931 250 Q HN 0.054 nan 8.270 nan 0.000 0.452 251 V N -1.354 118.478 119.914 -0.136 0.000 0.582 251 V HA -0.373 3.747 4.120 -0.000 0.000 0.092 251 V C 0.612 176.657 176.094 -0.082 0.000 1.874 251 V CA 2.124 64.375 62.300 -0.083 0.000 3.418 251 V CB -1.869 29.910 31.823 -0.073 0.000 0.707 251 V HN 0.657 nan 8.190 nan 0.000 0.732 252 T N -2.003 112.452 114.554 -0.165 0.000 2.865 252 T HA 0.782 5.132 4.350 -0.000 0.000 0.294 252 T C -1.198 173.312 174.700 -0.316 0.000 1.119 252 T CA -0.434 61.598 62.100 -0.114 0.000 1.007 252 T CB 2.571 71.413 68.868 -0.044 0.000 1.225 252 T HN 0.539 nan 8.240 nan 0.000 0.515 253 H N -0.267 118.772 119.070 -0.052 0.000 2.589 253 H HA 0.536 5.092 4.556 -0.000 0.000 0.351 253 H C -0.366 174.925 175.328 -0.062 0.000 1.074 253 H CA -0.809 55.205 56.048 -0.058 0.000 1.203 253 H CB 1.240 30.969 29.762 -0.055 0.000 1.558 253 H HN 0.525 nan 8.280 nan 0.000 0.522 254 L N 2.381 123.616 121.223 0.021 0.000 2.499 254 L HA 0.124 4.464 4.340 -0.000 0.000 0.273 254 L C 1.204 178.071 176.870 -0.006 0.000 1.195 254 L CA 0.951 55.782 54.840 -0.014 0.000 0.882 254 L CB 0.268 42.305 42.059 -0.037 0.000 1.133 254 L HN 1.169 nan 8.230 nan 0.000 0.483 255 G N 2.541 111.323 108.800 -0.030 0.000 2.179 255 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 255 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 255 G C 0.844 175.709 174.900 -0.058 0.000 0.977 255 G CA -0.125 44.939 45.100 -0.060 0.000 0.641 255 G HN 0.584 nan 8.290 nan 0.000 0.533 256 K N 0.685 121.067 120.400 -0.030 0.000 2.372 256 K HA 0.488 4.808 4.320 -0.000 0.000 0.200 256 K C 1.209 177.778 176.600 -0.051 0.000 1.022 256 K CA 0.836 57.093 56.287 -0.050 0.000 1.125 256 K CB 0.412 32.885 32.500 -0.045 0.000 0.855 256 K HN 1.701 nan 8.250 nan 0.000 0.524 257 G N 0.332 109.117 108.800 -0.026 0.000 2.423 257 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.684 257 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.684 257 G C -0.670 174.245 174.900 0.027 0.000 1.309 257 G CA -0.636 44.464 45.100 0.000 0.000 0.950 257 G HN -0.022 nan 8.290 nan 0.000 0.587 258 T N -0.224 114.361 114.554 0.051 0.000 2.940 258 T HA 0.565 4.915 4.350 -0.000 0.000 0.309 258 T C 0.909 175.662 174.700 0.088 0.000 1.056 258 T CA 1.161 63.294 62.100 0.055 0.000 1.137 258 T CB 0.139 69.034 68.868 0.044 0.000 0.976 258 T HN 2.057 nan 8.240 nan 0.000 0.547 259 A N 5.938 128.800 122.820 0.070 0.000 2.276 259 A HA 0.572 4.892 4.320 -0.000 0.000 0.300 259 A C 0.168 177.809 177.584 0.094 0.000 1.235 259 A CA -0.653 51.434 52.037 0.084 0.000 0.867 259 A CB -0.035 18.998 19.000 0.056 0.000 1.137 259 A HN 0.893 nan 8.150 nan 0.000 0.527 260 I N 2.937 123.580 120.570 0.123 0.000 2.322 260 I HA 0.140 4.310 4.170 -0.000 0.000 0.292 260 I C 0.709 176.885 176.117 0.099 0.000 1.060 260 I CA -0.162 61.200 61.300 0.103 0.000 1.309 260 I CB 0.973 39.025 38.000 0.086 0.000 1.415 260 I HN 0.635 nan 8.210 nan 0.000 0.492 261 K N 6.521 126.977 120.400 0.094 0.000 2.349 261 K HA 0.252 4.572 4.320 -0.000 0.000 0.288 261 K C 0.598 177.240 176.600 0.071 0.000 1.058 261 K CA -0.114 56.219 56.287 0.078 0.000 0.953 261 K CB 0.813 33.359 32.500 0.077 0.000 0.997 261 K HN 0.618 nan 8.250 nan 0.000 0.477 262 I N 4.306 124.911 120.570 0.058 0.000 2.385 262 I HA -0.043 4.127 4.170 -0.000 0.000 0.244 262 I C 0.800 176.932 176.117 0.025 0.000 1.089 262 I CA 0.604 61.932 61.300 0.047 0.000 1.410 262 I CB 0.164 38.192 38.000 0.047 0.000 1.117 262 I HN 0.677 nan 8.210 nan 0.000 0.429 263 M N -0.030 119.583 119.600 0.023 0.000 2.562 263 M HA 0.464 4.944 4.480 -0.000 0.000 0.281 263 M C -2.252 174.059 176.300 0.017 0.000 1.195 263 M CA -0.933 54.372 55.300 0.008 0.000 0.888 263 M CB 2.530 35.131 32.600 0.001 0.000 1.731 263 M HN -0.043 nan 8.290 nan 0.000 0.493 264 D N 0.698 121.107 120.400 0.014 0.000 2.758 264 D HA 0.457 5.097 4.640 -0.000 0.000 0.279 264 D C 0.286 176.601 176.300 0.025 0.000 1.111 264 D CA -0.701 53.314 54.000 0.024 0.000 1.109 264 D CB 0.844 41.664 40.800 0.033 0.000 1.428 264 D HN 0.691 nan 8.370 nan 0.000 0.586 265 R N -0.476 120.044 120.500 0.033 0.000 2.285 265 R HA 0.027 4.367 4.340 -0.000 0.000 0.213 265 R C 1.509 177.837 176.300 0.046 0.000 1.068 265 R CA 1.737 57.859 56.100 0.036 0.000 1.004 265 R CB -0.562 29.761 30.300 0.038 0.000 0.873 265 R HN 0.483 nan 8.270 nan 0.000 0.467 266 S N -2.538 113.193 115.700 0.053 0.000 2.502 266 S HA 0.202 4.672 4.470 -0.000 0.000 0.215 266 S C 0.332 174.991 174.600 0.099 0.000 1.009 266 S CA -0.043 58.206 58.200 0.083 0.000 0.908 266 S CB 0.622 63.874 63.200 0.087 0.000 0.801 266 S HN -0.005 nan 8.310 nan 0.000 0.505 267 V N 1.093 121.013 119.914 0.009 0.000 2.969 267 V HA 0.524 4.643 4.120 -0.000 0.000 0.304 267 V C -2.019 173.998 176.094 -0.129 0.000 1.192 267 V CA -1.099 61.110 62.300 -0.151 0.000 0.962 267 V CB 2.122 33.800 31.823 -0.241 0.000 1.045 267 V HN 0.436 nan 8.190 nan 0.000 0.428 268 I N 5.962 126.427 120.570 -0.174 0.000 2.330 268 I HA 0.355 4.525 4.170 -0.000 0.000 0.286 268 I C 0.217 176.248 176.117 -0.143 0.000 1.025 268 I CA -0.324 60.911 61.300 -0.108 0.000 1.197 268 I CB 1.015 38.976 38.000 -0.066 0.000 1.358 268 I HN 0.533 nan 8.210 nan 0.000 0.467 269 C N 4.883 124.132 119.300 -0.085 0.000 2.679 269 C HA -0.008 4.451 4.460 -0.000 0.000 0.417 269 C C 1.064 176.061 174.990 0.011 0.000 1.302 269 C CA -0.301 58.692 59.018 -0.042 0.000 1.973 269 C CB -0.597 27.156 27.740 0.021 0.000 2.715 269 C HN 0.599 nan 8.230 nan 0.000 0.628 270 H N 3.887 122.935 119.070 -0.038 0.000 3.107 270 H HA 0.040 4.596 4.556 -0.000 0.000 0.301 270 H C -1.570 173.772 175.328 0.023 0.000 0.981 270 H CA -0.820 55.224 56.048 -0.007 0.000 1.443 270 H CB 0.763 30.524 29.762 -0.001 0.000 1.479 270 H HN 0.442 nan 8.280 nan 0.000 0.564 271 P HA -0.121 nan 4.420 nan 0.000 0.218 271 P C 1.349 178.762 177.300 0.188 0.000 1.148 271 P CA 1.469 64.613 63.100 0.073 0.000 0.822 271 P CB 0.291 31.977 31.700 -0.022 0.000 0.784 272 T N -0.777 113.992 114.554 0.358 0.000 2.821 272 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 272 T C 1.751 176.584 174.700 0.221 0.000 1.046 272 T CA 1.008 63.260 62.100 0.254 0.000 1.139 272 T CB -0.752 68.242 68.868 0.211 0.000 0.871 272 T HN 0.106 nan 8.240 nan 0.000 0.454 273 I N 0.751 121.462 120.570 0.235 0.000 2.286 273 I HA -0.119 4.051 4.170 -0.000 0.000 0.245 273 I C 2.463 178.784 176.117 0.340 0.000 1.104 273 I CA 0.742 62.211 61.300 0.282 0.000 1.397 273 I CB -0.450 37.657 38.000 0.178 0.000 1.072 273 I HN 0.076 nan 8.210 nan 0.000 0.417 274 V N 1.108 121.160 119.914 0.229 0.000 2.287 274 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 274 V C 2.660 178.828 176.094 0.123 0.000 1.053 274 V CA 2.251 64.646 62.300 0.158 0.000 1.027 274 V CB -0.825 31.067 31.823 0.113 0.000 0.646 274 V HN 0.438 nan 8.190 nan 0.000 0.447 275 R N -1.150 119.433 120.500 0.140 0.000 2.073 275 R HA -0.248 4.092 4.340 -0.000 0.000 0.234 275 R C 2.184 178.552 176.300 0.113 0.000 1.134 275 R CA 2.250 58.413 56.100 0.104 0.000 0.952 275 R CB -0.495 29.872 30.300 0.111 0.000 0.850 275 R HN 0.630 nan 8.270 nan 0.000 0.433 276 W N 1.198 122.490 121.300 -0.013 0.000 2.338 276 W HA -0.170 4.490 4.660 -0.000 0.000 0.304 276 W C 1.466 177.952 176.519 -0.054 0.000 1.212 276 W CA 1.435 58.760 57.345 -0.033 0.000 1.264 276 W CB -0.324 29.116 29.460 -0.032 0.000 1.142 276 W HN 0.088 nan 8.180 nan 0.000 0.512 277 L N 0.358 121.497 121.223 -0.140 0.000 2.046 277 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 277 L C 2.572 179.199 176.870 -0.404 0.000 1.077 277 L CA 2.075 56.689 54.840 -0.376 0.000 0.747 277 L CB -0.971 41.016 42.059 -0.120 0.000 0.896 277 L HN 0.102 nan 8.230 nan 0.000 0.432 278 E N 0.027 120.035 120.200 -0.320 0.000 2.077 278 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 278 E C 2.040 178.391 176.600 -0.415 0.000 0.989 278 E CA 1.148 57.251 56.400 -0.495 0.000 0.800 278 E CB 0.175 29.717 29.700 -0.264 0.000 0.746 278 E HN 0.322 nan 8.360 nan 0.000 0.452 279 E N 0.519 120.569 120.200 -0.250 0.000 2.150 279 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 279 E C 2.263 178.726 176.600 -0.229 0.000 0.985 279 E CA 0.588 56.879 56.400 -0.181 0.000 0.814 279 E CB -0.169 29.478 29.700 -0.088 0.000 0.752 279 E HN 0.411 nan 8.360 nan 0.000 0.466 280 L N 0.363 121.380 121.223 -0.343 0.000 2.046 280 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 280 L C 2.480 179.258 176.870 -0.153 0.000 1.077 280 L CA 1.146 55.817 54.840 -0.282 0.000 0.747 280 L CB -0.465 41.285 42.059 -0.514 0.000 0.896 280 L HN 0.074 nan 8.230 nan 0.000 0.432 281 A N 0.130 122.785 122.820 -0.274 0.000 1.877 281 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 281 A C 2.281 179.822 177.584 -0.073 0.000 1.186 281 A CA 1.843 53.761 52.037 -0.199 0.000 0.620 281 A CB -0.373 18.371 19.000 -0.426 0.000 0.822 281 A HN 0.297 nan 8.150 nan 0.000 0.443 282 K N -0.345 119.987 120.400 -0.113 0.000 2.032 282 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 282 K C 2.249 178.815 176.600 -0.058 0.000 1.048 282 K CA 1.739 58.021 56.287 -0.008 0.000 0.927 282 K CB -0.168 32.328 32.500 -0.007 0.000 0.712 282 K HN 0.482 nan 8.250 nan 0.000 0.441 283 K N 0.413 120.732 120.400 -0.136 0.000 2.063 283 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 283 K C 1.250 177.652 176.600 -0.329 0.000 1.048 283 K CA 1.716 57.852 56.287 -0.252 0.000 0.928 283 K CB -0.031 32.255 32.500 -0.356 0.000 0.713 283 K HN 0.324 nan 8.250 nan 0.000 0.442 284 H N 0.036 119.064 119.070 -0.070 0.000 2.526 284 H HA 0.161 4.717 4.556 -0.000 0.000 0.274 284 H C -0.561 174.748 175.328 -0.033 0.000 0.999 284 H CA 0.246 56.261 56.048 -0.055 0.000 1.157 284 H CB 0.482 30.199 29.762 -0.075 0.000 1.407 284 H HN 0.257 nan 8.280 nan 0.000 0.568 285 E N 0.351 120.578 120.200 0.046 0.000 2.389 285 E HA -0.201 4.148 4.350 -0.000 0.000 0.243 285 E C -0.791 175.845 176.600 0.061 0.000 1.154 285 E CA 0.144 56.571 56.400 0.046 0.000 0.723 285 E CB -1.456 28.259 29.700 0.024 0.000 1.261 285 E HN 0.550 nan 8.360 nan 0.000 0.390 286 I N 1.005 121.623 120.570 0.079 0.000 2.331 286 I HA 0.242 4.412 4.170 -0.000 0.000 0.292 286 I C -1.927 174.271 176.117 0.135 0.000 0.998 286 I CA -2.327 59.016 61.300 0.072 0.000 1.267 286 I CB 0.712 38.732 38.000 0.034 0.000 1.386 286 I HN -0.178 nan 8.210 nan 0.000 0.476 287 P HA 0.074 nan 4.420 nan 0.000 0.267 287 P C -1.399 175.986 177.300 0.142 0.000 1.205 287 P CA 0.343 63.482 63.100 0.064 0.000 0.765 287 P CB 0.122 31.819 31.700 -0.004 0.000 0.828 288 Y N 0.202 120.487 120.300 -0.025 0.000 2.625 288 Y HA 0.664 5.213 4.550 -0.000 0.000 0.338 288 Y C -1.170 174.725 175.900 -0.008 0.000 1.123 288 Y CA -1.230 56.859 58.100 -0.018 0.000 1.046 288 Y CB 1.554 40.000 38.460 -0.023 0.000 1.299 288 Y HN 0.462 nan 8.280 nan 0.000 0.464 289 Q N 2.314 122.135 119.800 0.035 0.000 2.416 289 Q HA 0.649 4.989 4.340 -0.000 0.000 0.281 289 Q C -1.973 174.105 176.000 0.131 0.000 1.067 289 Q CA -1.154 54.633 55.803 -0.026 0.000 0.809 289 Q CB 3.106 31.836 28.738 -0.013 0.000 1.418 289 Q HN 0.834 nan 8.270 nan 0.000 0.411 290 L N 1.359 122.644 121.223 0.104 0.000 2.292 290 L HA 0.448 4.788 4.340 -0.000 0.000 0.284 290 L C -0.032 176.886 176.870 0.080 0.000 1.065 290 L CA -0.412 54.501 54.840 0.122 0.000 0.806 290 L CB 1.241 43.372 42.059 0.120 0.000 1.175 290 L HN 0.726 nan 8.230 nan 0.000 0.431 291 E N 4.699 124.944 120.200 0.076 0.000 2.158 291 E HA 0.549 4.899 4.350 -0.000 0.000 0.271 291 E C -1.386 175.242 176.600 0.047 0.000 0.911 291 E CA -0.610 55.823 56.400 0.054 0.000 0.767 291 E CB 1.519 31.251 29.700 0.052 0.000 1.120 291 E HN 0.504 nan 8.360 nan 0.000 0.405 292 I N 5.311 125.903 120.570 0.038 0.000 2.466 292 I HA 0.311 4.481 4.170 -0.000 0.000 0.289 292 I C -0.658 175.473 176.117 0.025 0.000 1.026 292 I CA -0.737 60.583 61.300 0.033 0.000 1.078 292 I CB 1.634 39.654 38.000 0.035 0.000 1.249 292 I HN 0.436 nan 8.210 nan 0.000 0.429 293 L N 6.264 127.502 121.223 0.024 0.000 2.322 293 L HA 0.347 4.687 4.340 -0.000 0.000 0.281 293 L C 0.477 177.360 176.870 0.022 0.000 1.014 293 L CA -0.679 54.172 54.840 0.019 0.000 0.815 293 L CB 2.017 44.087 42.059 0.019 0.000 1.247 293 L HN 0.584 nan 8.230 nan 0.000 0.421 294 L N 2.377 123.614 121.223 0.022 0.000 2.395 294 L HA 0.158 4.498 4.340 -0.000 0.000 0.218 294 L C 1.126 178.012 176.870 0.026 0.000 1.130 294 L CA 0.862 55.717 54.840 0.025 0.000 0.826 294 L CB -0.388 41.688 42.059 0.027 0.000 0.941 294 L HN 0.734 nan 8.230 nan 0.000 0.451 295 G N -2.548 106.267 108.800 0.025 0.000 3.291 295 G HA2 0.555 4.515 3.960 -0.000 0.000 0.173 295 G HA3 0.555 4.515 3.960 -0.000 0.000 0.173 295 G C -0.037 174.881 174.900 0.031 0.000 1.099 295 G CA -0.115 45.003 45.100 0.029 0.000 0.794 295 G HN 0.294 nan 8.290 nan 0.000 0.651 296 G N -1.855 106.965 108.800 0.033 0.000 2.960 296 G HA2 0.446 4.406 3.960 -0.000 0.000 0.267 296 G HA3 0.446 4.406 3.960 -0.000 0.000 0.267 296 G C 0.274 175.201 174.900 0.046 0.000 1.492 296 G CA 0.216 45.338 45.100 0.036 0.000 0.953 296 G HN 2.042 nan 8.290 nan 0.000 0.555 297 G N -1.361 107.472 108.800 0.054 0.000 2.646 297 G HA2 1.071 5.031 3.960 -0.000 0.000 0.291 297 G HA3 1.071 5.031 3.960 -0.000 0.000 0.291 297 G C -0.444 174.501 174.900 0.074 0.000 1.445 297 G CA 0.850 45.987 45.100 0.062 0.000 0.814 297 G HN 2.269 nan 8.290 nan 0.000 0.495 298 T N -2.388 112.216 114.554 0.084 0.000 2.812 298 T HA 0.470 4.820 4.350 -0.000 0.000 0.294 298 T C 0.015 174.780 174.700 0.108 0.000 1.159 298 T CA -0.469 61.696 62.100 0.107 0.000 1.008 298 T CB 1.991 70.932 68.868 0.121 0.000 1.289 298 T HN 0.193 nan 8.240 nan 0.000 0.514 299 D N 0.607 121.084 120.400 0.128 0.000 2.190 299 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 299 D C 2.274 178.653 176.300 0.130 0.000 0.992 299 D CA 1.758 55.833 54.000 0.124 0.000 0.854 299 D CB -0.615 40.276 40.800 0.151 0.000 0.936 299 D HN 0.757 nan 8.370 nan 0.000 0.462 300 A N 0.575 123.477 122.820 0.136 0.000 2.024 300 A HA -0.087 4.233 4.320 -0.000 0.000 0.220 300 A C 2.374 180.097 177.584 0.231 0.000 1.164 300 A CA 1.985 54.105 52.037 0.138 0.000 0.643 300 A CB -0.947 18.106 19.000 0.088 0.000 0.806 300 A HN 0.321 nan 8.150 nan 0.000 0.451 301 G N -1.076 107.845 108.800 0.202 0.000 2.443 301 G HA2 0.085 4.045 3.960 -0.000 0.000 0.219 301 G HA3 0.085 4.045 3.960 -0.000 0.000 0.219 301 G C 1.520 176.548 174.900 0.213 0.000 1.131 301 G CA 1.272 46.539 45.100 0.278 0.000 0.775 301 G HN 0.768 nan 8.290 nan 0.000 0.547 302 A N 0.455 123.351 122.820 0.127 0.000 1.924 302 A HA 0.320 4.640 4.320 -0.000 0.000 0.211 302 A C 2.288 179.886 177.584 0.023 0.000 1.198 302 A CA 0.477 52.539 52.037 0.043 0.000 0.657 302 A CB -0.152 18.875 19.000 0.045 0.000 0.852 302 A HN 0.269 nan 8.150 nan 0.000 0.454 303 I N 0.898 121.517 120.570 0.082 0.000 2.151 303 I HA -0.343 3.827 4.170 -0.000 0.000 0.243 303 I C 2.570 178.710 176.117 0.038 0.000 1.080 303 I CA 1.863 63.200 61.300 0.060 0.000 1.339 303 I CB -0.643 37.403 38.000 0.077 0.000 1.039 303 I HN 0.650 nan 8.210 nan 0.000 0.409 304 H N 1.357 120.425 119.070 -0.003 0.000 2.521 304 H HA -0.028 4.528 4.556 -0.000 0.000 0.286 304 H C 1.704 177.027 175.328 -0.007 0.000 1.034 304 H CA 0.991 57.032 56.048 -0.011 0.000 1.278 304 H CB -0.339 29.423 29.762 0.001 0.000 1.386 304 H HN 0.379 nan 8.280 nan 0.000 0.567 305 L N 1.821 122.758 121.223 -0.476 0.000 2.628 305 L HA 0.135 4.475 4.340 -0.000 0.000 0.229 305 L C 0.212 176.999 176.870 -0.139 0.000 1.137 305 L CA -0.193 54.437 54.840 -0.350 0.000 0.909 305 L CB 0.155 41.983 42.059 -0.384 0.000 1.137 305 L HN 0.024 nan 8.230 nan 0.000 0.470 306 T N 1.290 115.788 114.554 -0.093 0.000 2.853 306 T HA 0.124 4.474 4.350 -0.000 0.000 0.298 306 T C 0.705 175.357 174.700 -0.080 0.000 0.978 306 T CA -0.083 61.990 62.100 -0.044 0.000 1.152 306 T CB 0.902 69.735 68.868 -0.058 0.000 0.914 306 T HN 0.287 nan 8.240 nan 0.000 0.539 307 K N 1.659 122.028 120.400 -0.051 0.000 1.692 307 K HA -0.331 3.989 4.320 -0.000 0.000 0.132 307 K C 1.438 177.996 176.600 -0.071 0.000 1.028 307 K CA 1.308 57.540 56.287 -0.091 0.000 0.304 307 K CB -1.492 30.864 32.500 -0.241 0.000 0.686 307 K HN 0.671 nan 8.250 nan 0.000 0.815 308 A N 1.842 124.607 122.820 -0.092 0.000 2.302 308 A HA 0.440 4.760 4.320 -0.000 0.000 0.219 308 A C 0.560 178.106 177.584 -0.064 0.000 1.243 308 A CA 1.298 53.294 52.037 -0.069 0.000 0.856 308 A CB -0.176 18.781 19.000 -0.072 0.000 0.893 308 A HN 1.169 nan 8.150 nan 0.000 0.491 309 G N -1.758 106.999 108.800 -0.072 0.000 2.770 309 G HA2 0.193 4.153 3.960 -0.000 0.000 0.686 309 G HA3 0.193 4.153 3.960 -0.000 0.000 0.686 309 G C -1.008 173.854 174.900 -0.063 0.000 1.180 309 G CA -0.417 44.652 45.100 -0.051 0.000 0.767 309 G HN 0.918 nan 8.290 nan 0.000 0.646 310 V N 3.532 123.428 119.914 -0.030 0.000 2.525 310 V HA 0.532 4.652 4.120 -0.000 0.000 0.299 310 V C -2.093 174.000 176.094 -0.001 0.000 1.034 310 V CA -1.512 60.751 62.300 -0.061 0.000 0.863 310 V CB 2.407 34.187 31.823 -0.072 0.000 0.999 310 V HN 0.686 nan 8.190 nan 0.000 0.423 311 P HA 0.226 nan 4.420 nan 0.000 0.262 311 P C -0.398 176.875 177.300 -0.045 0.000 1.199 311 P CA 0.543 63.641 63.100 -0.003 0.000 0.763 311 P CB 0.306 31.928 31.700 -0.130 0.000 0.790 312 T N 2.212 116.744 114.554 -0.037 0.000 2.916 312 T HA 0.671 5.021 4.350 -0.000 0.000 0.298 312 T C 0.123 174.733 174.700 -0.149 0.000 1.031 312 T CA -0.564 61.438 62.100 -0.164 0.000 0.993 312 T CB 2.007 70.855 68.868 -0.034 0.000 1.045 312 T HN 0.374 nan 8.240 nan 0.000 0.454 313 G N 0.655 109.286 108.800 -0.283 0.000 3.013 313 G HA2 0.882 4.842 3.960 -0.000 0.000 0.278 313 G HA3 0.882 4.842 3.960 -0.000 0.000 0.278 313 G C -1.570 173.443 174.900 0.187 0.000 1.353 313 G CA -0.836 44.288 45.100 0.039 0.000 1.043 313 G HN 1.008 nan 8.290 nan 0.000 0.523 314 A N -0.769 122.207 122.820 0.260 0.000 2.566 314 A HA 0.704 5.024 4.320 -0.000 0.000 0.297 314 A C -1.327 176.374 177.584 0.195 0.000 1.059 314 A CA -0.476 51.706 52.037 0.241 0.000 0.691 314 A CB 1.160 20.251 19.000 0.152 0.000 1.282 314 A HN 0.660 nan 8.150 nan 0.000 0.401 315 L N 1.392 122.715 121.223 0.167 0.000 2.346 315 L HA 0.719 5.059 4.340 -0.000 0.000 0.274 315 L C -0.040 176.885 176.870 0.091 0.000 1.007 315 L CA -0.545 54.357 54.840 0.103 0.000 0.818 315 L CB 2.253 44.349 42.059 0.062 0.000 1.284 315 L HN 0.710 nan 8.230 nan 0.000 0.424 316 S N 1.095 116.838 115.700 0.072 0.000 2.542 316 S HA 0.564 5.034 4.470 -0.000 0.000 0.293 316 S C -0.582 174.040 174.600 0.037 0.000 1.089 316 S CA -0.602 57.633 58.200 0.059 0.000 0.961 316 S CB 2.458 65.692 63.200 0.056 0.000 1.062 316 S HN 0.239 nan 8.310 nan 0.000 0.483 317 V N 3.922 123.849 119.914 0.022 0.000 2.364 317 V HA 0.315 4.434 4.120 -0.000 0.000 0.272 317 V C -2.393 173.687 176.094 -0.022 0.000 1.036 317 V CA -2.095 60.201 62.300 -0.007 0.000 0.880 317 V CB 0.694 32.499 31.823 -0.030 0.000 0.991 317 V HN 0.629 nan 8.190 nan 0.000 0.460 318 P HA 0.261 nan 4.420 nan 0.000 0.264 318 P C -0.602 176.654 177.300 -0.074 0.000 1.193 318 P CA 0.383 63.454 63.100 -0.049 0.000 0.763 318 P CB 0.592 32.264 31.700 -0.046 0.000 0.810 319 A N 3.783 126.554 122.820 -0.082 0.000 2.427 319 A HA 0.540 4.860 4.320 -0.000 0.000 0.298 319 A C -0.380 177.108 177.584 -0.160 0.000 1.036 319 A CA -0.774 51.211 52.037 -0.087 0.000 0.701 319 A CB 1.339 20.330 19.000 -0.014 0.000 1.250 319 A HN 0.404 nan 8.150 nan 0.000 0.412 320 R N 1.068 121.403 120.500 -0.276 0.000 2.459 320 R HA 0.463 4.803 4.340 -0.000 0.000 0.281 320 R C -0.826 175.156 176.300 -0.529 0.000 1.050 320 R CA -0.379 55.333 56.100 -0.647 0.000 1.055 320 R CB 0.272 29.871 30.300 -1.170 0.000 1.045 320 R HN 0.804 nan 8.270 nan 0.000 0.495 321 Y N -1.379 118.927 120.300 0.010 0.000 3.689 321 Y HA -0.238 4.312 4.550 -0.000 0.000 0.221 321 Y C 0.183 176.100 175.900 0.029 0.000 1.247 321 Y CA -0.345 57.759 58.100 0.008 0.000 1.671 321 Y CB -2.632 35.821 38.460 -0.011 0.000 1.521 321 Y HN 0.533 nan 8.280 nan 0.000 0.632 322 I N 1.545 122.168 120.570 0.088 0.000 2.880 322 I HA -0.136 4.034 4.170 -0.000 0.000 0.296 322 I C 1.426 177.657 176.117 0.190 0.000 1.220 322 I CA 1.050 62.401 61.300 0.085 0.000 1.435 322 I CB -0.008 37.963 38.000 -0.048 0.000 1.339 322 I HN 0.528 nan 8.210 nan 0.000 0.583 323 H N 2.392 121.556 119.070 0.157 0.000 2.960 323 H HA -0.132 4.424 4.556 -0.000 0.000 0.325 323 H C -0.162 175.281 175.328 0.192 0.000 1.301 323 H CA 0.208 56.387 56.048 0.219 0.000 1.190 323 H CB -0.877 29.017 29.762 0.220 0.000 1.462 323 H HN 0.751 nan 8.280 nan 0.000 0.442 324 S N -1.020 114.729 115.700 0.081 0.000 2.672 324 S HA 0.281 4.751 4.470 -0.000 0.000 0.271 324 S C 0.342 174.420 174.600 -0.870 0.000 1.171 324 S CA -0.618 57.316 58.200 -0.443 0.000 0.817 324 S CB 1.845 64.917 63.200 -0.215 0.000 1.150 324 S HN 0.179 nan 8.310 nan 0.000 0.478 325 N N 0.471 118.353 118.700 -1.364 0.000 2.461 325 N HA 0.089 4.829 4.740 -0.000 0.000 0.188 325 N C 0.532 175.773 175.510 -0.448 0.000 1.134 325 N CA 1.141 53.617 53.050 -0.957 0.000 0.878 325 N CB 0.106 37.899 38.487 -1.157 0.000 0.972 325 N HN 0.798 nan 8.380 nan 0.000 0.456 326 T N -2.650 111.710 114.554 -0.323 0.000 3.624 326 T HA 0.320 4.670 4.350 -0.000 0.000 0.244 326 T C -0.365 174.376 174.700 0.068 0.000 1.063 326 T CA -0.742 61.274 62.100 -0.139 0.000 1.252 326 T CB -0.291 68.473 68.868 -0.174 0.000 1.021 326 T HN -0.004 nan 8.240 nan 0.000 0.590 327 E N 0.948 121.196 120.200 0.081 0.000 2.373 327 E HA 0.466 4.816 4.350 -0.000 0.000 0.267 327 E C -0.587 176.270 176.600 0.427 0.000 1.032 327 E CA -0.653 55.902 56.400 0.258 0.000 0.889 327 E CB 1.462 31.316 29.700 0.256 0.000 0.984 327 E HN 0.252 nan 8.360 nan 0.000 0.425 328 V N 3.381 123.500 119.914 0.341 0.000 2.588 328 V HA 0.426 4.546 4.120 -0.000 0.000 0.304 328 V C -0.347 175.792 176.094 0.075 0.000 1.042 328 V CA -0.722 61.746 62.300 0.279 0.000 0.877 328 V CB 1.948 33.906 31.823 0.226 0.000 0.996 328 V HN 0.391 nan 8.190 nan 0.000 0.425 329 V N 2.635 122.542 119.914 -0.012 0.000 3.007 329 V HA 0.550 4.670 4.120 -0.000 0.000 0.311 329 V C -1.332 174.727 176.094 -0.058 0.000 1.120 329 V CA -0.579 61.611 62.300 -0.183 0.000 0.980 329 V CB 2.574 34.006 31.823 -0.651 0.000 1.033 329 V HN 0.941 nan 8.190 nan 0.000 0.429 330 D N 1.864 122.233 120.400 -0.052 0.000 2.344 330 D HA 0.249 4.888 4.640 -0.000 0.000 0.239 330 D C 1.026 177.347 176.300 0.036 0.000 1.064 330 D CA -0.231 53.762 54.000 -0.012 0.000 0.829 330 D CB 2.134 42.914 40.800 -0.033 0.000 1.129 330 D HN 0.817 nan 8.370 nan 0.000 0.506 331 E N 3.432 123.709 120.200 0.129 0.000 2.219 331 E HA -0.236 4.114 4.350 -0.000 0.000 0.198 331 E C 1.103 177.758 176.600 0.091 0.000 0.998 331 E CA 0.922 57.446 56.400 0.207 0.000 0.818 331 E CB 0.059 29.968 29.700 0.349 0.000 0.741 331 E HN 0.381 nan 8.360 nan 0.000 0.477 332 R N 0.599 121.110 120.500 0.018 0.000 2.115 332 R HA -0.072 4.268 4.340 -0.000 0.000 0.230 332 R C 1.658 177.948 176.300 -0.017 0.000 1.111 332 R CA 1.494 57.574 56.100 -0.033 0.000 0.976 332 R CB -0.029 30.189 30.300 -0.138 0.000 0.870 332 R HN 0.268 nan 8.270 nan 0.000 0.445 333 D N -0.001 120.390 120.400 -0.016 0.000 2.183 333 D HA -0.082 4.558 4.640 -0.000 0.000 0.203 333 D C 1.955 178.257 176.300 0.004 0.000 0.969 333 D CA 0.852 54.846 54.000 -0.010 0.000 0.842 333 D CB -0.083 40.705 40.800 -0.021 0.000 0.957 333 D HN -0.002 nan 8.370 nan 0.000 0.484 334 V N 1.237 121.156 119.914 0.009 0.000 2.295 334 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 334 V C 2.180 178.310 176.094 0.060 0.000 1.049 334 V CA 1.933 64.253 62.300 0.032 0.000 1.024 334 V CB -0.520 31.317 31.823 0.023 0.000 0.648 334 V HN 0.086 nan 8.190 nan 0.000 0.447 335 D N 0.340 120.775 120.400 0.059 0.000 2.117 335 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 335 D C 2.110 178.420 176.300 0.017 0.000 0.987 335 D CA 1.534 55.562 54.000 0.048 0.000 0.829 335 D CB -0.190 40.639 40.800 0.048 0.000 0.961 335 D HN 0.358 nan 8.370 nan 0.000 0.460 336 A N -0.641 122.186 122.820 0.012 0.000 1.940 336 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 336 A C 2.346 179.927 177.584 -0.004 0.000 1.176 336 A CA 2.256 54.296 52.037 0.005 0.000 0.631 336 A CB -1.019 17.990 19.000 0.015 0.000 0.814 336 A HN 0.344 nan 8.150 nan 0.000 0.446 337 T N -0.354 114.203 114.554 0.004 0.000 2.701 337 T HA -0.108 4.242 4.350 -0.000 0.000 0.263 337 T C 1.904 176.592 174.700 -0.020 0.000 1.040 337 T CA 1.538 63.638 62.100 -0.001 0.000 1.147 337 T CB -0.534 68.345 68.868 0.018 0.000 0.865 337 T HN 0.160 nan 8.240 nan 0.000 0.426 338 V N 1.820 121.726 119.914 -0.013 0.000 2.287 338 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 338 V C 2.756 178.812 176.094 -0.063 0.000 1.053 338 V CA 1.654 63.930 62.300 -0.041 0.000 1.027 338 V CB -0.562 31.236 31.823 -0.042 0.000 0.646 338 V HN 0.401 nan 8.190 nan 0.000 0.447 339 E N -0.253 119.912 120.200 -0.058 0.000 2.031 339 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 339 E C 2.132 178.656 176.600 -0.126 0.000 0.994 339 E CA 1.294 57.643 56.400 -0.085 0.000 0.800 339 E CB -0.551 29.111 29.700 -0.063 0.000 0.752 339 E HN 0.440 nan 8.360 nan 0.000 0.447 340 L N 0.548 121.702 121.223 -0.117 0.000 2.046 340 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 340 L C 2.379 179.124 176.870 -0.208 0.000 1.077 340 L CA 1.570 56.309 54.840 -0.169 0.000 0.747 340 L CB -0.563 41.411 42.059 -0.141 0.000 0.896 340 L HN 0.112 nan 8.230 nan 0.000 0.432 341 M N -1.091 118.412 119.600 -0.162 0.000 2.117 341 M HA -0.158 4.322 4.480 -0.000 0.000 0.262 341 M C 2.091 178.304 176.300 -0.145 0.000 1.065 341 M CA 2.240 57.433 55.300 -0.179 0.000 1.114 341 M CB -0.881 31.659 32.600 -0.100 0.000 1.361 341 M HN 0.283 nan 8.290 nan 0.000 0.408 342 T N 0.667 115.157 114.554 -0.107 0.000 2.684 342 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 342 T C 1.856 176.484 174.700 -0.119 0.000 1.036 342 T CA 1.422 63.472 62.100 -0.084 0.000 1.148 342 T CB -0.199 68.618 68.868 -0.085 0.000 0.863 342 T HN 0.260 nan 8.240 nan 0.000 0.436 343 K N 1.487 121.769 120.400 -0.197 0.000 2.097 343 K HA 0.123 4.443 4.320 -0.000 0.000 0.206 343 K C 2.600 179.085 176.600 -0.193 0.000 1.049 343 K CA 1.245 57.376 56.287 -0.260 0.000 0.933 343 K CB -0.926 31.311 32.500 -0.438 0.000 0.717 343 K HN 0.386 nan 8.250 nan 0.000 0.442 344 A N 1.579 124.253 122.820 -0.243 0.000 1.865 344 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 344 A C 2.352 179.989 177.584 0.089 0.000 1.191 344 A CA 1.407 53.327 52.037 -0.195 0.000 0.623 344 A CB -0.736 18.041 19.000 -0.372 0.000 0.826 344 A HN 0.206 nan 8.150 nan 0.000 0.444 345 L N -0.947 120.267 121.223 -0.016 0.000 2.141 345 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 345 L C 2.456 179.387 176.870 0.101 0.000 1.094 345 L CA 1.480 56.346 54.840 0.042 0.000 0.763 345 L CB -0.581 41.482 42.059 0.006 0.000 0.908 345 L HN 0.473 nan 8.230 nan 0.000 0.437 346 E N -0.158 120.089 120.200 0.078 0.000 2.274 346 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 346 E C 1.274 178.014 176.600 0.233 0.000 0.996 346 E CA 0.546 57.015 56.400 0.116 0.000 0.840 346 E CB 0.145 29.871 29.700 0.043 0.000 0.772 346 E HN 0.471 nan 8.360 nan 0.000 0.491 347 N N 0.058 118.885 118.700 0.212 0.000 2.171 347 N HA 0.082 4.822 4.740 -0.000 0.000 0.212 347 N C 1.373 176.955 175.510 0.120 0.000 1.184 347 N CA 0.023 53.179 53.050 0.177 0.000 0.888 347 N CB 0.699 39.309 38.487 0.206 0.000 1.038 347 N HN 0.136 nan 8.380 nan 0.000 0.517 348 I N 2.332 123.015 120.570 0.187 0.000 2.614 348 I HA -0.226 3.944 4.170 -0.000 0.000 0.258 348 I C 2.391 178.407 176.117 -0.167 0.000 1.189 348 I CA 1.065 62.307 61.300 -0.096 0.000 1.462 348 I CB -0.023 37.939 38.000 -0.063 0.000 1.092 348 I HN 0.210 nan 8.210 nan 0.000 0.442 349 H N -0.144 118.919 119.070 -0.012 0.000 2.521 349 H HA -0.088 4.468 4.556 -0.000 0.000 0.286 349 H C 1.255 176.572 175.328 -0.019 0.000 1.034 349 H CA 1.078 57.127 56.048 0.001 0.000 1.278 349 H CB -0.326 29.453 29.762 0.028 0.000 1.386 349 H HN 0.527 nan 8.280 nan 0.000 0.567 350 E N 0.491 120.394 120.200 -0.494 0.000 2.364 350 E HA 0.078 4.428 4.350 -0.000 0.000 0.196 350 E C 0.421 176.872 176.600 -0.249 0.000 0.990 350 E CA -0.420 55.787 56.400 -0.322 0.000 0.886 350 E CB 0.372 29.879 29.700 -0.321 0.000 0.866 350 E HN 0.162 nan 8.360 nan 0.000 0.493 351 L N 2.097 123.069 121.223 -0.419 0.000 2.499 351 L HA 0.070 4.410 4.340 -0.000 0.000 0.273 351 L C -0.402 176.280 176.870 -0.313 0.000 1.195 351 L CA 0.486 54.974 54.840 -0.588 0.000 0.882 351 L CB 0.391 41.712 42.059 -1.230 0.000 1.133 351 L HN -0.314 nan 8.230 nan 0.000 0.483 352 K N 5.311 125.584 120.400 -0.212 0.000 2.244 352 K HA 0.505 4.824 4.320 -0.000 0.000 0.260 352 K C -0.280 176.273 176.600 -0.078 0.000 0.951 352 K CA -0.755 55.476 56.287 -0.093 0.000 0.826 352 K CB 0.726 33.192 32.500 -0.056 0.000 1.108 352 K HN 0.526 nan 8.250 nan 0.000 0.433 353 I N 0.000 120.553 120.570 -0.028 0.000 2.984 353 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 353 I CA 0.000 61.273 61.300 -0.045 0.000 1.566 353 I CB 0.000 37.978 38.000 -0.036 0.000 1.214 353 I HN 0.000 nan 8.210 nan 0.000 0.494