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 4er2_1_E DATA FIRST_RESID -2 DATA SEQUENCE STGSATTTPI DSLDDAYITP VQIGTPAQTL NLDFDTGSSD LWVFSSETTA DATA SEQUENCE SEVDGQTIYT PSKSTAKLLS GATWSISYGD GSSSGDVYTD TVSVGGLTVT DATA SEQUENCE GQAVESAKKV SSSFTEDSTI DGLLGLAFST LNTVSPQQKT FFDNAKASLD DATA SEQUENCE SPVFTADLGY HAXXPGTYNF GFIDTTAYTG SITYTASTKQ GFWEWTSTGY DATA SEQUENCE AVGSGFSTSI XXXDGIADTG TTLLYLPATV VSAYWAQVSG KSSSSVGGYV DATA SEQUENCE FPcSATLPSF TFGVGSARIV IPGDYIDFGP ISTGScFGGI QSXXXXSAGI DATA SEQUENCE GINIFGDVAL KAAFVVFNGA TPTLGFASK 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.668 174.600 0.114 0.000 1.055 -2 S CA 0.000 58.238 58.200 0.063 0.000 1.107 -2 S CB 0.000 63.229 63.200 0.049 0.000 0.593 -1 T N -1.601 113.025 114.554 0.119 0.000 2.716 -1 T HA 0.964 5.296 4.350 -0.029 0.000 0.286 -1 T C 0.021 174.864 174.700 0.238 0.000 1.052 -1 T CA -0.562 61.675 62.100 0.229 0.000 1.024 -1 T CB 1.294 70.242 68.868 0.132 0.000 1.349 -1 T HN 1.965 nan 8.240 nan 0.000 0.525 0 G N -0.535 108.509 108.800 0.407 0.000 2.753 0 G HA2 0.562 4.505 3.960 -0.029 0.000 0.297 0 G HA3 0.562 4.505 3.960 -0.029 0.000 0.297 0 G C -1.490 173.732 174.900 0.536 0.000 1.430 0 G CA -0.597 44.740 45.100 0.395 0.000 1.040 0 G HN 0.837 nan 8.290 nan 0.000 0.530 1 S N -0.303 115.633 115.700 0.393 0.000 2.677 1 S HA 0.831 5.284 4.470 -0.029 0.000 0.283 1 S C -0.401 174.359 174.600 0.266 0.000 1.159 1 S CA 0.069 58.498 58.200 0.382 0.000 1.001 1 S CB 1.145 64.573 63.200 0.380 0.000 1.032 1 S HN 1.823 nan 8.310 nan 0.000 0.487 2 A N 3.269 126.249 122.820 0.267 0.000 2.475 2 A HA 0.799 5.102 4.320 -0.029 0.000 0.301 2 A C -0.255 177.394 177.584 0.108 0.000 1.059 2 A CA -0.659 51.475 52.037 0.162 0.000 0.710 2 A CB 1.590 20.679 19.000 0.147 0.000 1.288 2 A HN 0.620 nan 8.150 nan 0.000 0.408 3 T N 1.562 116.149 114.554 0.056 0.000 2.869 3 T HA 0.505 4.837 4.350 -0.029 0.000 0.295 3 T C 0.090 174.789 174.700 -0.002 0.000 0.987 3 T CA 0.374 62.490 62.100 0.027 0.000 1.109 3 T CB 0.857 69.741 68.868 0.026 0.000 0.932 3 T HN 0.680 nan 8.240 nan 0.000 0.518 4 T N 2.724 117.279 114.554 0.002 0.000 2.807 4 T HA 0.531 4.864 4.350 -0.029 0.000 0.279 4 T C -0.550 174.213 174.700 0.106 0.000 0.993 4 T CA -0.442 61.676 62.100 0.030 0.000 0.970 4 T CB 0.837 69.730 68.868 0.041 0.000 0.950 4 T HN 0.534 nan 8.240 nan 0.000 0.441 5 T N 7.388 122.007 114.554 0.108 0.000 2.829 5 T HA 0.568 4.901 4.350 -0.029 0.000 0.280 5 T C -2.605 172.113 174.700 0.031 0.000 0.999 5 T CA -1.201 60.949 62.100 0.084 0.000 0.983 5 T CB 1.765 70.643 68.868 0.016 0.000 0.968 5 T HN 0.483 nan 8.240 nan 0.000 0.446 6 P HA 0.118 nan 4.420 nan 0.000 0.266 6 P C 0.854 178.025 177.300 -0.214 0.000 1.195 6 P CA -0.134 62.718 63.100 -0.413 0.000 0.768 6 P CB 0.543 31.990 31.700 -0.421 0.000 0.838 7 I N -0.575 119.879 120.570 -0.193 0.000 3.251 7 I HA 0.063 4.216 4.170 -0.029 0.000 0.277 7 I C 0.034 176.103 176.117 -0.080 0.000 1.268 7 I CA 0.440 61.683 61.300 -0.095 0.000 1.449 7 I CB -0.477 37.490 38.000 -0.055 0.000 1.083 7 I HN 0.196 nan 8.210 nan 0.000 0.464 8 D N -0.572 119.768 120.400 -0.100 0.000 2.692 8 D HA 0.124 4.747 4.640 -0.029 0.000 0.303 8 D C 0.412 176.654 176.300 -0.096 0.000 1.278 8 D CA -0.091 53.861 54.000 -0.081 0.000 0.852 8 D CB 0.697 41.466 40.800 -0.053 0.000 1.375 8 D HN -0.072 nan 8.370 nan 0.000 0.453 9 S N -0.930 114.703 115.700 -0.111 0.000 2.607 9 S HA 0.025 4.477 4.470 -0.029 0.000 0.224 9 S C 1.152 175.631 174.600 -0.201 0.000 0.969 9 S CA 0.075 58.169 58.200 -0.176 0.000 0.927 9 S CB -0.659 62.418 63.200 -0.204 0.000 0.772 9 S HN 0.515 nan 8.310 nan 0.000 0.533 10 L N -0.217 120.930 121.223 -0.128 0.000 2.766 10 L HA 0.370 4.693 4.340 -0.029 0.000 0.242 10 L C -0.401 176.374 176.870 -0.158 0.000 1.136 10 L CA -0.131 54.576 54.840 -0.221 0.000 0.933 10 L CB -0.647 41.234 42.059 -0.296 0.000 1.241 10 L HN 0.071 nan 8.230 nan 0.000 0.522 11 D N 0.998 121.361 120.400 -0.062 0.000 2.800 11 D HA -0.190 4.433 4.640 -0.029 0.000 0.232 11 D C 0.919 177.248 176.300 0.048 0.000 1.137 11 D CA 0.785 54.698 54.000 -0.145 0.000 0.718 11 D CB -0.845 39.889 40.800 -0.109 0.000 1.084 11 D HN 0.331 nan 8.370 nan 0.000 0.432 12 D N -0.721 119.747 120.400 0.113 0.000 2.123 12 D HA -0.025 4.598 4.640 -0.029 0.000 0.196 12 D C 1.056 177.433 176.300 0.128 0.000 0.992 12 D CA 1.923 56.054 54.000 0.219 0.000 0.833 12 D CB 0.311 41.203 40.800 0.154 0.000 0.954 12 D HN 0.549 nan 8.370 nan 0.000 0.455 13 A N -1.369 121.447 122.820 -0.008 0.000 2.581 13 A HA 0.575 4.878 4.320 -0.029 0.000 0.290 13 A C -1.880 175.608 177.584 -0.160 0.000 1.119 13 A CA -0.675 51.388 52.037 0.044 0.000 0.670 13 A CB 0.823 19.885 19.000 0.103 0.000 1.280 13 A HN 0.036 nan 8.150 nan 0.000 0.425 14 Y N -0.433 119.910 120.300 0.071 0.000 2.499 14 Y HA 0.657 5.189 4.550 -0.030 0.000 0.347 14 Y C 0.253 176.159 175.900 0.010 0.000 0.987 14 Y CA -0.621 57.502 58.100 0.038 0.000 1.044 14 Y CB 2.012 40.509 38.460 0.061 0.000 1.245 14 Y HN 0.742 nan 8.280 nan 0.000 0.461 15 I N -0.603 120.020 120.570 0.089 0.000 2.562 15 I HA 0.850 5.002 4.170 -0.029 0.000 0.301 15 I C -0.906 175.156 176.117 -0.091 0.000 1.003 15 I CA -0.605 60.691 61.300 -0.006 0.000 1.127 15 I CB 2.211 40.199 38.000 -0.020 0.000 1.304 15 I HN 0.449 nan 8.210 nan 0.000 0.446 16 T N 4.442 118.849 114.554 -0.245 0.000 2.886 16 T HA 0.500 4.833 4.350 -0.029 0.000 0.292 16 T C -2.808 171.771 174.700 -0.201 0.000 1.012 16 T CA -1.255 60.642 62.100 -0.337 0.000 0.982 16 T CB 1.947 70.244 68.868 -0.953 0.000 1.018 16 T HN 0.488 nan 8.240 nan 0.000 0.451 17 P HA 0.451 nan 4.420 nan 0.000 0.280 17 P C -1.044 176.228 177.300 -0.047 0.000 1.244 17 P CA -0.395 62.669 63.100 -0.060 0.000 0.784 17 P CB 0.870 32.547 31.700 -0.038 0.000 0.913 18 V N 4.047 123.934 119.914 -0.045 0.000 2.735 18 V HA 0.292 4.395 4.120 -0.029 0.000 0.310 18 V C -0.126 175.927 176.094 -0.069 0.000 1.061 18 V CA -0.639 61.618 62.300 -0.072 0.000 0.913 18 V CB 2.080 33.833 31.823 -0.117 0.000 1.005 18 V HN 0.360 nan 8.190 nan 0.000 0.428 19 Q N 3.390 123.153 119.800 -0.063 0.000 2.368 19 Q HA 0.619 4.941 4.340 -0.029 0.000 0.256 19 Q C -0.854 175.116 176.000 -0.049 0.000 0.980 19 Q CA 0.174 55.956 55.803 -0.035 0.000 0.887 19 Q CB 1.386 30.117 28.738 -0.012 0.000 1.221 19 Q HN 0.629 nan 8.270 nan 0.000 0.458 20 I N 1.943 122.481 120.570 -0.053 0.000 2.359 20 I HA 0.757 4.910 4.170 -0.029 0.000 0.294 20 I C 0.751 176.886 176.117 0.030 0.000 0.987 20 I CA -0.429 60.823 61.300 -0.080 0.000 1.225 20 I CB 1.429 39.271 38.000 -0.263 0.000 1.366 20 I HN 0.685 nan 8.210 nan 0.000 0.466 21 G N 4.050 112.880 108.800 0.051 0.000 2.756 21 G HA2 -0.109 3.834 3.960 -0.029 0.000 0.678 21 G HA3 -0.109 3.834 3.960 -0.029 0.000 0.678 21 G C -0.648 174.299 174.900 0.078 0.000 1.349 21 G CA -0.885 44.291 45.100 0.126 0.000 0.847 21 G HN 0.629 nan 8.290 nan 0.000 0.548 22 T N 2.762 117.357 114.554 0.068 0.000 2.921 22 T HA 0.671 5.003 4.350 -0.029 0.000 0.297 22 T C -2.566 172.155 174.700 0.035 0.000 1.013 22 T CA -0.529 61.597 62.100 0.043 0.000 0.990 22 T CB 2.317 71.208 68.868 0.038 0.000 1.023 22 T HN 0.625 nan 8.240 nan 0.000 0.447 23 P HA 0.105 nan 4.420 nan 0.000 0.266 23 P C -0.339 176.982 177.300 0.035 0.000 1.180 23 P CA -0.283 62.833 63.100 0.026 0.000 0.765 23 P CB 0.168 31.879 31.700 0.018 0.000 0.806 24 A N 3.442 126.281 122.820 0.032 0.000 2.581 24 A HA -0.123 4.180 4.320 -0.029 0.000 0.257 24 A C 0.303 177.909 177.584 0.036 0.000 1.022 24 A CA 0.544 52.600 52.037 0.032 0.000 0.812 24 A CB -0.878 18.134 19.000 0.021 0.000 0.918 24 A HN 0.510 nan 8.150 nan 0.000 0.516 25 Q N 2.186 122.019 119.800 0.055 0.000 2.331 25 Q HA 0.304 4.627 4.340 -0.029 0.000 0.257 25 Q C -0.488 175.533 176.000 0.034 0.000 0.957 25 Q CA -0.172 55.666 55.803 0.059 0.000 0.923 25 Q CB 1.259 30.071 28.738 0.123 0.000 1.212 25 Q HN 0.694 nan 8.270 nan 0.000 0.443 26 T N 4.119 118.683 114.554 0.017 0.000 2.723 26 T HA 0.332 4.664 4.350 -0.029 0.000 0.297 26 T C -0.405 174.291 174.700 -0.006 0.000 0.925 26 T CA -0.331 61.767 62.100 -0.003 0.000 1.030 26 T CB 0.094 68.959 68.868 -0.005 0.000 0.905 26 T HN 0.194 nan 8.240 nan 0.000 0.502 27 L N 3.783 124.992 121.223 -0.023 0.000 2.322 27 L HA 0.442 4.765 4.340 -0.029 0.000 0.269 27 L C 0.461 177.304 176.870 -0.045 0.000 1.012 27 L CA -0.520 54.303 54.840 -0.029 0.000 0.815 27 L CB 1.290 43.332 42.059 -0.029 0.000 1.295 27 L HN 0.531 nan 8.230 nan 0.000 0.438 28 N N 1.738 120.409 118.700 -0.049 0.000 2.500 28 N HA 0.474 5.197 4.740 -0.029 0.000 0.236 28 N C -1.123 174.352 175.510 -0.057 0.000 1.022 28 N CA -0.363 52.656 53.050 -0.053 0.000 0.935 28 N CB 0.589 39.047 38.487 -0.050 0.000 1.147 28 N HN 0.339 nan 8.380 nan 0.000 0.512 29 L N 0.554 121.750 121.223 -0.044 0.000 2.379 29 L HA 0.350 4.673 4.340 -0.029 0.000 0.269 29 L C 0.322 177.210 176.870 0.031 0.000 1.084 29 L CA -0.737 54.082 54.840 -0.035 0.000 0.802 29 L CB 0.805 42.854 42.059 -0.016 0.000 1.175 29 L HN 0.400 nan 8.230 nan 0.000 0.448 30 D N 1.718 122.130 120.400 0.020 0.000 2.380 30 D HA 0.192 4.815 4.640 -0.029 0.000 0.230 30 D C -0.662 175.746 176.300 0.180 0.000 1.154 30 D CA -0.151 53.905 54.000 0.093 0.000 0.859 30 D CB 0.291 41.115 40.800 0.040 0.000 1.045 30 D HN 0.165 nan 8.370 nan 0.000 0.495 31 F N 2.666 122.509 119.950 -0.177 0.000 2.462 31 F HA 0.054 4.564 4.527 -0.029 0.000 0.360 31 F C 0.966 176.657 175.800 -0.181 0.000 1.134 31 F CA -0.512 57.292 58.000 -0.325 0.000 1.148 31 F CB 0.668 39.236 39.000 -0.720 0.000 1.147 31 F HN 0.210 nan 8.300 nan 0.000 0.550 32 D N 3.141 123.533 120.400 -0.013 0.000 2.462 32 D HA 0.047 4.670 4.640 -0.029 0.000 0.249 32 D C 1.089 177.431 176.300 0.069 0.000 1.117 32 D CA -0.417 53.628 54.000 0.075 0.000 0.900 32 D CB 0.876 41.735 40.800 0.098 0.000 1.039 32 D HN 0.516 nan 8.370 nan 0.000 0.516 33 T N -0.252 114.340 114.554 0.062 0.000 3.139 33 T HA 0.008 4.341 4.350 -0.029 0.000 0.267 33 T C 1.458 176.382 174.700 0.374 0.000 1.164 33 T CA 0.576 62.746 62.100 0.117 0.000 1.075 33 T CB -0.031 68.766 68.868 -0.118 0.000 0.904 33 T HN 0.290 nan 8.240 nan 0.000 0.540 34 G N 0.447 109.463 108.800 0.361 0.000 3.337 34 G HA2 0.466 4.409 3.960 -0.029 0.000 0.246 34 G HA3 0.466 4.409 3.960 -0.029 0.000 0.246 34 G C 0.229 175.444 174.900 0.525 0.000 1.131 34 G CA 0.085 45.491 45.100 0.509 0.000 0.773 34 G HN 0.806 nan 8.290 nan 0.000 0.544 35 S N -1.917 114.011 115.700 0.380 0.000 2.688 35 S HA 0.651 5.103 4.470 -0.029 0.000 0.275 35 S C -0.207 174.508 174.600 0.192 0.000 1.175 35 S CA -0.343 58.053 58.200 0.325 0.000 0.818 35 S CB 1.741 65.216 63.200 0.458 0.000 1.157 35 S HN -0.027 nan 8.310 nan 0.000 0.482 36 S N 0.042 115.823 115.700 0.136 0.000 3.031 36 S HA 0.380 4.832 4.470 -0.029 0.000 0.253 36 S C -1.518 173.099 174.600 0.028 0.000 0.996 36 S CA -0.444 57.795 58.200 0.064 0.000 1.098 36 S CB -0.121 63.107 63.200 0.047 0.000 1.042 36 S HN 0.689 nan 8.310 nan 0.000 0.593 37 D N 1.813 122.245 120.400 0.053 0.000 2.256 37 D HA 0.365 4.987 4.640 -0.029 0.000 0.240 37 D C -0.798 175.471 176.300 -0.052 0.000 1.062 37 D CA -0.254 53.744 54.000 -0.002 0.000 0.832 37 D CB 1.291 42.121 40.800 0.050 0.000 1.135 37 D HN 0.144 nan 8.370 nan 0.000 0.484 38 L N 5.163 126.297 121.223 -0.149 0.000 2.255 38 L HA 0.488 4.811 4.340 -0.029 0.000 0.289 38 L C -1.077 175.661 176.870 -0.221 0.000 1.046 38 L CA -0.565 54.146 54.840 -0.215 0.000 0.816 38 L CB 0.160 42.090 42.059 -0.216 0.000 1.197 38 L HN 0.511 nan 8.230 nan 0.000 0.427 39 W N 6.012 127.105 121.300 -0.345 0.000 3.032 39 W HA 0.672 5.315 4.660 -0.029 0.000 0.335 39 W C -1.965 174.445 176.519 -0.181 0.000 1.154 39 W CA -1.080 56.027 57.345 -0.397 0.000 1.204 39 W CB 1.086 30.166 29.460 -0.632 0.000 1.416 39 W HN 0.308 nan 8.180 nan 0.000 0.521 40 V N 0.304 120.400 119.914 0.303 0.000 2.789 40 V HA 0.596 4.699 4.120 -0.029 0.000 0.311 40 V C -1.135 175.240 176.094 0.467 0.000 1.073 40 V CA -1.135 61.318 62.300 0.256 0.000 0.921 40 V CB 1.885 33.756 31.823 0.081 0.000 1.009 40 V HN 0.497 nan 8.190 nan 0.000 0.426 41 F N 3.433 123.557 119.950 0.291 0.000 2.484 41 F HA 0.641 5.151 4.527 -0.029 0.000 0.360 41 F C 1.131 177.060 175.800 0.214 0.000 1.101 41 F CA 1.475 59.640 58.000 0.275 0.000 1.251 41 F CB 1.463 40.578 39.000 0.193 0.000 1.132 41 F HN 1.019 nan 8.300 nan 0.000 0.570 42 S N -0.028 115.878 115.700 0.344 0.000 2.685 42 S HA 0.347 4.800 4.470 -0.029 0.000 0.282 42 S C 0.541 175.223 174.600 0.137 0.000 1.159 42 S CA -0.142 58.189 58.200 0.219 0.000 0.833 42 S CB 1.115 64.446 63.200 0.217 0.000 1.151 42 S HN 0.547 nan 8.310 nan 0.000 0.485 43 S N -0.020 115.702 115.700 0.037 0.000 2.469 43 S HA -0.061 4.391 4.470 -0.029 0.000 0.238 43 S C 1.062 175.687 174.600 0.041 0.000 0.998 43 S CA 1.095 59.304 58.200 0.016 0.000 0.957 43 S CB -0.764 62.407 63.200 -0.049 0.000 0.764 43 S HN 0.766 nan 8.310 nan 0.000 0.514 44 E N 1.167 121.405 120.200 0.063 0.000 2.371 44 E HA 0.028 4.361 4.350 -0.029 0.000 0.194 44 E C -0.092 176.551 176.600 0.072 0.000 1.012 44 E CA 0.415 56.861 56.400 0.077 0.000 0.860 44 E CB -0.084 29.685 29.700 0.113 0.000 0.811 44 E HN 0.436 nan 8.360 nan 0.000 0.502 45 T N 2.315 116.925 114.554 0.093 0.000 2.853 45 T HA 0.018 4.351 4.350 -0.029 0.000 0.298 45 T C 0.110 174.853 174.700 0.072 0.000 0.978 45 T CA -0.009 62.137 62.100 0.076 0.000 1.152 45 T CB 0.847 69.795 68.868 0.135 0.000 0.914 45 T HN -0.019 nan 8.240 nan 0.000 0.539 46 T N 3.951 118.529 114.554 0.039 0.000 2.658 46 T HA -0.017 4.316 4.350 -0.029 0.000 0.252 46 T C 1.700 176.444 174.700 0.074 0.000 1.021 46 T CA 0.232 62.357 62.100 0.041 0.000 1.169 46 T CB 0.057 68.938 68.868 0.021 0.000 1.015 46 T HN 0.756 nan 8.240 nan 0.000 0.489 47 A N 4.294 127.154 122.820 0.066 0.000 1.892 47 A HA -0.160 4.143 4.320 -0.029 0.000 0.218 47 A C 2.465 180.098 177.584 0.082 0.000 1.188 47 A CA 2.123 54.205 52.037 0.074 0.000 0.631 47 A CB -0.966 18.066 19.000 0.052 0.000 0.822 47 A HN 0.964 nan 8.150 nan 0.000 0.447 48 S N -0.351 115.388 115.700 0.066 0.000 2.595 48 S HA -0.040 4.413 4.470 -0.029 0.000 0.235 48 S C 0.875 175.528 174.600 0.088 0.000 0.974 48 S CA 1.069 59.307 58.200 0.065 0.000 0.942 48 S CB -0.342 62.885 63.200 0.046 0.000 0.766 48 S HN 0.684 nan 8.310 nan 0.000 0.536 49 E N 0.483 120.752 120.200 0.115 0.000 2.548 49 E HA 0.240 4.573 4.350 -0.029 0.000 0.206 49 E C -0.937 175.831 176.600 0.281 0.000 1.005 49 E CA -0.123 56.373 56.400 0.160 0.000 0.951 49 E CB 1.076 30.848 29.700 0.120 0.000 1.035 49 E HN 0.323 nan 8.360 nan 0.000 0.470 50 V N 2.742 122.802 119.914 0.243 0.000 2.350 50 V HA 0.165 4.268 4.120 -0.029 0.000 0.285 50 V C -0.941 175.227 176.094 0.124 0.000 1.014 50 V CA -0.880 61.586 62.300 0.277 0.000 0.831 50 V CB 1.187 33.166 31.823 0.261 0.000 1.000 50 V HN 0.208 nan 8.190 nan 0.000 0.433 51 D N 2.855 123.296 120.400 0.069 0.000 2.375 51 D HA 0.587 5.209 4.640 -0.029 0.000 0.259 51 D C 0.759 177.032 176.300 -0.044 0.000 1.235 51 D CA 0.235 54.247 54.000 0.019 0.000 0.924 51 D CB 1.195 42.023 40.800 0.046 0.000 1.143 51 D HN 0.726 nan 8.370 nan 0.000 0.529 52 G N 1.932 110.694 108.800 -0.062 0.000 2.254 52 G HA2 -0.301 3.641 3.960 -0.029 0.000 0.225 52 G HA3 -0.301 3.641 3.960 -0.029 0.000 0.225 52 G C 0.270 175.092 174.900 -0.131 0.000 1.003 52 G CA -0.228 44.825 45.100 -0.077 0.000 0.622 52 G HN 0.590 nan 8.290 nan 0.000 0.507 53 Q N 1.300 120.955 119.800 -0.242 0.000 2.454 53 Q HA 0.577 4.900 4.340 -0.029 0.000 0.247 53 Q C 0.380 176.262 176.000 -0.197 0.000 1.028 53 Q CA 0.746 56.341 55.803 -0.347 0.000 0.910 53 Q CB 0.610 28.816 28.738 -0.886 0.000 1.276 53 Q HN 0.239 nan 8.270 nan 0.000 0.489 54 T N 2.179 116.649 114.554 -0.141 0.000 2.845 54 T HA 0.566 4.898 4.350 -0.029 0.000 0.288 54 T C 0.066 174.776 174.700 0.018 0.000 0.980 54 T CA -0.579 61.494 62.100 -0.045 0.000 1.071 54 T CB 0.092 68.944 68.868 -0.027 0.000 0.941 54 T HN 0.481 nan 8.240 nan 0.000 0.487 55 I N 0.388 120.999 120.570 0.067 0.000 2.750 55 I HA 0.594 4.747 4.170 -0.029 0.000 0.308 55 I C -0.733 175.478 176.117 0.157 0.000 1.016 55 I CA -1.509 59.882 61.300 0.152 0.000 1.098 55 I CB 1.462 39.549 38.000 0.146 0.000 1.279 55 I HN 0.597 nan 8.210 nan 0.000 0.454 56 Y N 3.033 123.364 120.300 0.052 0.000 2.383 56 Y HA 0.400 4.932 4.550 -0.029 0.000 0.344 56 Y C -0.515 175.365 175.900 -0.034 0.000 0.986 56 Y CA -0.288 57.811 58.100 -0.002 0.000 1.175 56 Y CB 1.073 39.528 38.460 -0.009 0.000 1.152 56 Y HN 0.625 nan 8.280 nan 0.000 0.511 57 T N 9.696 123.962 114.554 -0.481 0.000 2.801 57 T HA 0.203 4.535 4.350 -0.029 0.000 0.306 57 T C -2.046 172.189 174.700 -0.774 0.000 1.020 57 T CA -1.367 60.429 62.100 -0.506 0.000 0.948 57 T CB 1.223 69.952 68.868 -0.231 0.000 0.962 57 T HN 0.558 nan 8.240 nan 0.000 0.465 58 P HA -0.053 nan 4.420 nan 0.000 0.225 58 P C 1.642 178.711 177.300 -0.385 0.000 1.156 58 P CA 0.476 63.010 63.100 -0.943 0.000 0.787 58 P CB 0.130 31.108 31.700 -1.204 0.000 0.802 59 S N -0.810 114.716 115.700 -0.289 0.000 2.515 59 S HA -0.026 4.427 4.470 -0.029 0.000 0.231 59 S C 1.503 176.045 174.600 -0.097 0.000 0.987 59 S CA 0.820 58.944 58.200 -0.126 0.000 0.936 59 S CB -0.692 62.463 63.200 -0.075 0.000 0.766 59 S HN 0.157 nan 8.310 nan 0.000 0.528 60 K N 0.934 121.255 120.400 -0.132 0.000 2.374 60 K HA 0.260 4.562 4.320 -0.029 0.000 0.202 60 K C 0.173 176.744 176.600 -0.048 0.000 1.040 60 K CA -0.032 56.211 56.287 -0.073 0.000 1.085 60 K CB 0.750 33.208 32.500 -0.069 0.000 0.873 60 K HN 0.278 nan 8.250 nan 0.000 0.539 61 S N 1.726 117.392 115.700 -0.057 0.000 2.452 61 S HA 0.041 4.494 4.470 -0.029 0.000 0.284 61 S C 0.700 175.316 174.600 0.026 0.000 1.171 61 S CA -0.692 57.515 58.200 0.012 0.000 1.064 61 S CB 0.768 64.013 63.200 0.076 0.000 0.967 61 S HN 0.307 nan 8.310 nan 0.000 0.484 62 T N 2.810 117.383 114.554 0.031 0.000 3.802 62 T HA 0.493 4.826 4.350 -0.029 0.000 0.243 62 T C 0.582 175.310 174.700 0.047 0.000 0.934 62 T CA 0.144 62.264 62.100 0.033 0.000 0.931 62 T CB -1.699 67.184 68.868 0.026 0.000 1.167 62 T HN 1.804 nan 8.240 nan 0.000 0.655 63 A N 0.193 123.087 122.820 0.124 0.000 2.435 63 A HA 0.081 4.383 4.320 -0.029 0.000 0.686 63 A C -0.370 177.348 177.584 0.224 0.000 0.138 63 A CA -0.658 51.502 52.037 0.205 0.000 0.024 63 A CB -0.983 18.145 19.000 0.213 0.000 3.974 63 A HN 0.636 nan 8.150 nan 0.000 0.548 64 K N 0.665 121.209 120.400 0.239 0.000 2.375 64 K HA 0.648 4.950 4.320 -0.029 0.000 0.249 64 K C -0.699 175.952 176.600 0.084 0.000 0.942 64 K CA -1.047 55.337 56.287 0.161 0.000 0.806 64 K CB 2.063 34.611 32.500 0.080 0.000 1.227 64 K HN 0.782 nan 8.250 nan 0.000 0.430 65 L N 3.489 124.665 121.223 -0.078 0.000 2.410 65 L HA 0.166 4.488 4.340 -0.029 0.000 0.273 65 L C -0.819 175.911 176.870 -0.232 0.000 1.144 65 L CA -0.218 54.359 54.840 -0.438 0.000 0.863 65 L CB 0.242 42.120 42.059 -0.301 0.000 1.140 65 L HN 0.469 nan 8.230 nan 0.000 0.463 66 L N 5.561 126.656 121.223 -0.213 0.000 2.342 66 L HA 0.313 4.636 4.340 -0.029 0.000 0.285 66 L C 0.149 176.966 176.870 -0.088 0.000 1.095 66 L CA 0.285 55.068 54.840 -0.096 0.000 0.843 66 L CB 0.150 42.178 42.059 -0.051 0.000 1.201 66 L HN 0.827 nan 8.230 nan 0.000 0.445 67 S N 2.926 118.587 115.700 -0.066 0.000 2.548 67 S HA 0.617 5.070 4.470 -0.029 0.000 0.277 67 S C 1.193 175.770 174.600 -0.039 0.000 1.315 67 S CA -0.168 57.996 58.200 -0.060 0.000 1.050 67 S CB 1.223 64.395 63.200 -0.046 0.000 0.918 67 S HN 1.222 nan 8.310 nan 0.000 0.497 68 G N 1.356 110.135 108.800 -0.035 0.000 2.268 68 G HA2 -0.110 3.833 3.960 -0.029 0.000 0.240 68 G HA3 -0.110 3.833 3.960 -0.029 0.000 0.240 68 G C 0.227 175.121 174.900 -0.009 0.000 1.010 68 G CA -0.168 44.920 45.100 -0.020 0.000 0.618 68 G HN 1.549 nan 8.290 nan 0.000 0.516 69 A N 0.896 123.714 122.820 -0.003 0.000 2.328 69 A HA 0.790 5.092 4.320 -0.029 0.000 0.284 69 A C 0.618 178.242 177.584 0.067 0.000 1.160 69 A CA 1.135 53.190 52.037 0.030 0.000 0.818 69 A CB 0.549 19.570 19.000 0.035 0.000 1.087 69 A HN 1.706 nan 8.150 nan 0.000 0.504 70 T N -0.155 114.449 114.554 0.083 0.000 2.926 70 T HA 0.856 5.189 4.350 -0.029 0.000 0.289 70 T C -0.518 174.303 174.700 0.201 0.000 1.054 70 T CA -0.710 61.446 62.100 0.093 0.000 1.015 70 T CB 1.495 70.344 68.868 -0.032 0.000 1.167 70 T HN 1.261 nan 8.240 nan 0.000 0.526 71 W N -0.354 120.917 121.300 -0.048 0.000 3.118 71 W HA 0.760 5.402 4.660 -0.029 0.000 0.328 71 W C -1.536 174.927 176.519 -0.094 0.000 1.239 71 W CA -1.207 56.102 57.345 -0.060 0.000 1.176 71 W CB 0.877 30.309 29.460 -0.047 0.000 1.433 71 W HN 1.022 nan 8.180 nan 0.000 0.562 72 S N 1.983 117.662 115.700 -0.035 0.000 2.535 72 S HA 0.736 5.189 4.470 -0.029 0.000 0.272 72 S C -1.991 172.578 174.600 -0.051 0.000 1.149 72 S CA -0.604 57.455 58.200 -0.236 0.000 0.888 72 S CB 1.684 64.743 63.200 -0.234 0.000 1.110 72 S HN 0.704 nan 8.310 nan 0.000 0.463 73 I N 3.424 123.934 120.570 -0.101 0.000 2.692 73 I HA 0.682 4.835 4.170 -0.029 0.000 0.293 73 I C -0.882 175.102 176.117 -0.221 0.000 1.200 73 I CA -0.130 61.101 61.300 -0.114 0.000 1.036 73 I CB 2.125 40.081 38.000 -0.073 0.000 1.258 73 I HN 0.883 nan 8.210 nan 0.000 0.421 74 S N 4.942 120.492 115.700 -0.250 0.000 2.599 74 S HA 0.695 5.148 4.470 -0.029 0.000 0.294 74 S C -1.177 173.248 174.600 -0.293 0.000 1.094 74 S CA -0.642 57.444 58.200 -0.190 0.000 0.931 74 S CB 1.689 64.865 63.200 -0.040 0.000 1.093 74 S HN 0.562 nan 8.310 nan 0.000 0.488 75 Y N -0.362 120.043 120.300 0.174 0.000 2.650 75 Y HA 0.592 5.125 4.550 -0.029 0.000 0.331 75 Y C 1.886 177.851 175.900 0.108 0.000 1.082 75 Y CA -0.473 57.733 58.100 0.178 0.000 1.171 75 Y CB 0.864 39.464 38.460 0.233 0.000 1.326 75 Y HN 0.850 nan 8.280 nan 0.000 0.513 76 G N 0.401 109.373 108.800 0.287 0.000 2.624 76 G HA2 -0.374 3.569 3.960 -0.029 0.000 0.221 76 G HA3 -0.374 3.569 3.960 -0.029 0.000 0.221 76 G C 0.858 175.807 174.900 0.081 0.000 1.169 76 G CA 1.736 46.919 45.100 0.139 0.000 0.771 76 G HN 0.802 nan 8.290 nan 0.000 0.598 77 D N -0.560 119.896 120.400 0.095 0.000 2.325 77 D HA 0.318 4.940 4.640 -0.029 0.000 0.234 77 D C 1.570 177.899 176.300 0.048 0.000 1.122 77 D CA 0.677 54.703 54.000 0.043 0.000 0.850 77 D CB -0.398 40.412 40.800 0.016 0.000 0.921 77 D HN 0.716 nan 8.370 nan 0.000 0.513 78 G N -0.350 108.501 108.800 0.086 0.000 2.213 78 G HA2 -0.276 3.666 3.960 -0.029 0.000 0.236 78 G HA3 -0.276 3.666 3.960 -0.029 0.000 0.236 78 G C 0.512 175.466 174.900 0.091 0.000 0.991 78 G CA 0.323 45.462 45.100 0.063 0.000 0.629 78 G HN 0.762 nan 8.290 nan 0.000 0.517 79 S N -0.336 115.453 115.700 0.149 0.000 2.719 79 S HA 0.907 5.360 4.470 -0.029 0.000 0.285 79 S C 0.115 174.945 174.600 0.383 0.000 1.137 79 S CA 0.600 58.889 58.200 0.147 0.000 1.012 79 S CB 2.098 65.207 63.200 -0.153 0.000 1.134 79 S HN 1.978 nan 8.310 nan 0.000 0.544 80 S N -0.887 114.720 115.700 -0.156 0.000 2.587 80 S HA 0.789 5.242 4.470 -0.029 0.000 0.269 80 S C -0.989 173.136 174.600 -0.791 0.000 1.154 80 S CA -0.555 57.340 58.200 -0.508 0.000 0.824 80 S CB 0.985 63.592 63.200 -0.988 0.000 1.118 80 S HN 1.701 nan 8.310 nan 0.000 0.462 81 S N -0.550 114.524 115.700 -1.043 0.000 2.607 81 S HA 1.039 5.492 4.470 -0.029 0.000 0.273 81 S C 0.056 173.760 174.600 -1.494 0.000 1.148 81 S CA -0.300 56.976 58.200 -1.539 0.000 0.833 81 S CB 1.137 63.846 63.200 -0.819 0.000 1.130 81 S HN 2.303 nan 8.310 nan 0.000 0.470 82 G N 0.652 108.455 108.800 -1.662 0.000 2.498 82 G HA2 0.480 4.423 3.960 -0.029 0.000 0.181 82 G HA3 0.480 4.423 3.960 -0.029 0.000 0.181 82 G C -2.196 172.600 174.900 -0.174 0.000 1.169 82 G CA 0.103 44.884 45.100 -0.532 0.000 0.992 82 G HN 1.071 nan 8.290 nan 0.000 0.490 83 D N -1.442 119.149 120.400 0.318 0.000 2.585 83 D HA 0.705 5.327 4.640 -0.029 0.000 0.254 83 D C -0.668 175.883 176.300 0.418 0.000 1.067 83 D CA -0.920 53.257 54.000 0.295 0.000 1.090 83 D CB 1.696 42.569 40.800 0.121 0.000 1.408 83 D HN 0.704 nan 8.370 nan 0.000 0.554 84 V N -0.149 119.881 119.914 0.193 0.000 2.638 84 V HA 0.435 4.538 4.120 -0.029 0.000 0.306 84 V C -1.283 174.800 176.094 -0.018 0.000 1.052 84 V CA -0.749 61.641 62.300 0.149 0.000 0.885 84 V CB 1.172 33.047 31.823 0.087 0.000 0.999 84 V HN 0.554 nan 8.190 nan 0.000 0.424 85 Y N 1.337 121.694 120.300 0.095 0.000 2.549 85 Y HA 0.687 5.220 4.550 -0.029 0.000 0.339 85 Y C 0.779 176.710 175.900 0.052 0.000 1.053 85 Y CA -0.691 57.469 58.100 0.100 0.000 1.105 85 Y CB 2.482 41.053 38.460 0.187 0.000 1.258 85 Y HN 0.725 nan 8.280 nan 0.000 0.478 86 T N -1.242 113.424 114.554 0.186 0.000 2.925 86 T HA 0.650 4.983 4.350 -0.029 0.000 0.285 86 T C -1.111 173.673 174.700 0.140 0.000 1.021 86 T CA -0.560 61.606 62.100 0.111 0.000 1.042 86 T CB 2.167 71.069 68.868 0.056 0.000 1.037 86 T HN 0.567 nan 8.240 nan 0.000 0.481 87 D N -0.359 120.090 120.400 0.081 0.000 2.665 87 D HA 0.330 4.952 4.640 -0.029 0.000 0.287 87 D C -0.951 175.369 176.300 0.032 0.000 1.266 87 D CA -0.388 53.659 54.000 0.079 0.000 0.830 87 D CB 2.062 42.919 40.800 0.096 0.000 1.356 87 D HN 0.599 nan 8.370 nan 0.000 0.437 88 T N 0.510 115.084 114.554 0.033 0.000 2.870 88 T HA 0.476 4.809 4.350 -0.029 0.000 0.300 88 T C -0.182 174.523 174.700 0.009 0.000 0.989 88 T CA -0.148 61.965 62.100 0.023 0.000 1.139 88 T CB 0.593 69.479 68.868 0.029 0.000 0.920 88 T HN 0.133 nan 8.240 nan 0.000 0.537 89 V N 3.321 123.254 119.914 0.032 0.000 2.623 89 V HA 0.458 4.560 4.120 -0.029 0.000 0.304 89 V C -0.372 175.788 176.094 0.110 0.000 1.054 89 V CA -0.794 61.520 62.300 0.023 0.000 0.882 89 V CB 2.407 34.248 31.823 0.031 0.000 1.002 89 V HN 0.947 nan 8.190 nan 0.000 0.424 90 S N 3.459 119.178 115.700 0.031 0.000 2.482 90 S HA 0.789 5.242 4.470 -0.029 0.000 0.303 90 S C -0.689 173.887 174.600 -0.041 0.000 1.091 90 S CA -0.642 57.590 58.200 0.052 0.000 1.057 90 S CB 2.012 65.234 63.200 0.036 0.000 1.031 90 S HN 0.451 nan 8.310 nan 0.000 0.485 91 V N 1.954 121.864 119.914 -0.008 0.000 2.525 91 V HA 0.628 4.731 4.120 -0.029 0.000 0.299 91 V C 0.700 176.827 176.094 0.056 0.000 1.034 91 V CA -0.189 62.061 62.300 -0.083 0.000 0.863 91 V CB 1.088 32.676 31.823 -0.390 0.000 0.999 91 V HN 1.240 nan 8.190 nan 0.000 0.423 92 G N 3.792 112.639 108.800 0.078 0.000 2.305 92 G HA2 0.034 3.977 3.960 -0.029 0.000 0.287 92 G HA3 0.034 3.977 3.960 -0.029 0.000 0.287 92 G C 1.210 176.180 174.900 0.117 0.000 1.036 92 G CA 0.873 46.048 45.100 0.125 0.000 0.887 92 G HN 2.378 nan 8.290 nan 0.000 0.505 93 G N -2.237 106.613 108.800 0.082 0.000 2.184 93 G HA2 -0.027 3.915 3.960 -0.029 0.000 0.264 93 G HA3 -0.027 3.915 3.960 -0.029 0.000 0.264 93 G C 0.472 175.421 174.900 0.081 0.000 0.975 93 G CA 0.862 46.005 45.100 0.072 0.000 0.642 93 G HN 2.062 nan 8.290 nan 0.000 0.536 94 L N 1.310 122.597 121.223 0.107 0.000 2.307 94 L HA 0.855 5.178 4.340 -0.029 0.000 0.282 94 L C -0.139 176.788 176.870 0.095 0.000 1.051 94 L CA -0.173 54.726 54.840 0.098 0.000 0.804 94 L CB 1.944 44.078 42.059 0.125 0.000 1.197 94 L HN 0.039 nan 8.230 nan 0.000 0.431 95 T N 4.662 119.237 114.554 0.034 0.000 2.840 95 T HA 0.589 4.922 4.350 -0.029 0.000 0.287 95 T C -0.933 173.750 174.700 -0.029 0.000 0.991 95 T CA -0.361 61.761 62.100 0.035 0.000 0.964 95 T CB 1.388 70.272 68.868 0.027 0.000 0.954 95 T HN 0.407 nan 8.240 nan 0.000 0.438 96 V N 4.216 124.112 119.914 -0.031 0.000 2.448 96 V HA 0.575 4.678 4.120 -0.029 0.000 0.295 96 V C 0.702 176.773 176.094 -0.038 0.000 1.025 96 V CA -0.864 61.369 62.300 -0.112 0.000 0.859 96 V CB 1.850 33.514 31.823 -0.264 0.000 0.988 96 V HN 1.072 nan 8.190 nan 0.000 0.431 97 T N 0.752 115.283 114.554 -0.038 0.000 2.918 97 T HA 0.586 4.919 4.350 -0.029 0.000 0.283 97 T C 1.080 175.770 174.700 -0.016 0.000 1.001 97 T CA 0.250 62.342 62.100 -0.013 0.000 1.041 97 T CB 1.463 70.326 68.868 -0.010 0.000 1.028 97 T HN 1.849 nan 8.240 nan 0.000 0.511 98 G N 0.779 109.580 108.800 0.000 0.000 2.203 98 G HA2 -0.277 3.665 3.960 -0.029 0.000 0.263 98 G HA3 -0.277 3.665 3.960 -0.029 0.000 0.263 98 G C -0.025 174.869 174.900 -0.009 0.000 1.012 98 G CA 0.514 45.614 45.100 -0.000 0.000 0.749 98 G HN 1.126 nan 8.290 nan 0.000 0.512 99 Q N 0.495 120.290 119.800 -0.008 0.000 2.286 99 Q HA 0.629 4.952 4.340 -0.029 0.000 0.267 99 Q C 0.603 176.596 176.000 -0.013 0.000 1.028 99 Q CA 0.564 56.360 55.803 -0.012 0.000 0.901 99 Q CB 0.651 29.396 28.738 0.013 0.000 1.183 99 Q HN 1.154 nan 8.270 nan 0.000 0.392 100 A N 3.874 126.680 122.820 -0.024 0.000 2.440 100 A HA 0.481 4.784 4.320 -0.029 0.000 0.251 100 A C -0.785 176.759 177.584 -0.066 0.000 1.089 100 A CA -0.441 51.581 52.037 -0.026 0.000 0.779 100 A CB 0.611 19.587 19.000 -0.040 0.000 1.022 100 A HN 0.611 nan 8.150 nan 0.000 0.492 101 V N 4.342 124.229 119.914 -0.045 0.000 2.385 101 V HA 0.163 4.266 4.120 -0.029 0.000 0.277 101 V C -0.335 175.740 176.094 -0.032 0.000 1.012 101 V CA -0.463 61.772 62.300 -0.109 0.000 0.832 101 V CB 1.178 32.875 31.823 -0.210 0.000 1.028 101 V HN 1.008 nan 8.190 nan 0.000 0.436 102 E N 2.303 122.392 120.200 -0.186 0.000 2.217 102 E HA 0.208 4.541 4.350 -0.029 0.000 0.279 102 E C 0.127 176.747 176.600 0.034 0.000 1.068 102 E CA -0.016 56.170 56.400 -0.356 0.000 0.882 102 E CB 1.151 30.031 29.700 -1.367 0.000 1.039 102 E HN 0.515 nan 8.360 nan 0.000 0.418 103 S N 2.789 118.732 115.700 0.405 0.000 2.416 103 S HA 0.320 4.772 4.470 -0.029 0.000 0.287 103 S C -0.017 174.941 174.600 0.596 0.000 1.139 103 S CA -0.759 57.737 58.200 0.493 0.000 1.058 103 S CB 0.246 63.746 63.200 0.500 0.000 0.967 103 S HN 0.569 nan 8.310 nan 0.000 0.495 104 A N 5.466 128.585 122.820 0.498 0.000 2.505 104 A HA 0.231 4.534 4.320 -0.029 0.000 0.271 104 A C 1.093 178.710 177.584 0.056 0.000 1.112 104 A CA -0.034 52.139 52.037 0.227 0.000 0.781 104 A CB 0.005 19.000 19.000 -0.009 0.000 1.059 104 A HN 1.000 nan 8.150 nan 0.000 0.508 105 K N 1.272 121.634 120.400 -0.063 0.000 2.167 105 K HA 0.011 4.314 4.320 -0.029 0.000 0.203 105 K C 0.190 176.721 176.600 -0.115 0.000 1.052 105 K CA 1.073 57.314 56.287 -0.075 0.000 0.956 105 K CB 0.086 32.529 32.500 -0.095 0.000 0.735 105 K HN 0.672 nan 8.250 nan 0.000 0.451 106 K N 0.400 120.675 120.400 -0.208 0.000 2.502 106 K HA 0.439 4.742 4.320 -0.029 0.000 0.257 106 K C -1.544 174.895 176.600 -0.269 0.000 0.938 106 K CA -0.660 55.516 56.287 -0.185 0.000 0.819 106 K CB 3.157 35.553 32.500 -0.174 0.000 1.333 106 K HN -0.266 nan 8.250 nan 0.000 0.434 107 V N 1.438 121.246 119.914 -0.176 0.000 2.789 107 V HA 0.311 4.414 4.120 -0.029 0.000 0.311 107 V C -0.146 175.981 176.094 0.055 0.000 1.073 107 V CA -0.805 61.415 62.300 -0.133 0.000 0.921 107 V CB 2.120 33.786 31.823 -0.261 0.000 1.009 107 V HN 1.004 nan 8.190 nan 0.000 0.426 108 S N 2.668 118.473 115.700 0.176 0.000 2.608 108 S HA 0.159 4.612 4.470 -0.029 0.000 0.261 108 S C 1.279 175.986 174.600 0.179 0.000 1.314 108 S CA 0.267 58.562 58.200 0.158 0.000 0.992 108 S CB 1.145 64.441 63.200 0.160 0.000 0.935 108 S HN 0.693 nan 8.310 nan 0.000 0.564 109 S N 1.471 117.235 115.700 0.107 0.000 2.383 109 S HA -0.132 4.320 4.470 -0.029 0.000 0.229 109 S C 2.194 176.849 174.600 0.092 0.000 1.030 109 S CA 1.488 59.746 58.200 0.097 0.000 1.002 109 S CB -0.828 62.405 63.200 0.055 0.000 0.829 109 S HN 0.929 nan 8.310 nan 0.000 0.467 110 S N 1.105 116.814 115.700 0.015 0.000 2.428 110 S HA 0.015 4.468 4.470 -0.029 0.000 0.230 110 S C 1.494 176.098 174.600 0.008 0.000 1.014 110 S CA 0.632 58.800 58.200 -0.053 0.000 0.957 110 S CB -0.674 62.411 63.200 -0.191 0.000 0.784 110 S HN 0.409 nan 8.310 nan 0.000 0.499 111 F N 2.670 122.759 119.950 0.232 0.000 2.146 111 F HA 0.006 4.515 4.527 -0.029 0.000 0.298 111 F C 2.912 178.980 175.800 0.448 0.000 1.096 111 F CA 1.201 59.430 58.000 0.381 0.000 1.275 111 F CB -1.467 37.837 39.000 0.506 0.000 1.008 111 F HN 0.157 nan 8.300 nan 0.000 0.480 112 T N -0.689 114.183 114.554 0.531 0.000 2.777 112 T HA -0.170 4.163 4.350 -0.029 0.000 0.266 112 T C 1.712 176.550 174.700 0.229 0.000 1.040 112 T CA 1.466 63.814 62.100 0.413 0.000 1.141 112 T CB -0.292 68.750 68.868 0.289 0.000 0.868 112 T HN 0.258 nan 8.240 nan 0.000 0.444 113 E N 0.596 120.900 120.200 0.174 0.000 2.338 113 E HA -0.052 4.281 4.350 -0.029 0.000 0.197 113 E C 0.289 176.938 176.600 0.080 0.000 1.007 113 E CA 0.436 56.894 56.400 0.097 0.000 0.849 113 E CB 0.135 29.873 29.700 0.063 0.000 0.774 113 E HN 0.220 nan 8.360 nan 0.000 0.506 114 D N -0.635 119.836 120.400 0.119 0.000 2.473 114 D HA 0.051 4.673 4.640 -0.029 0.000 0.226 114 D C 0.551 176.876 176.300 0.042 0.000 1.089 114 D CA -0.175 53.873 54.000 0.081 0.000 0.883 114 D CB 0.767 41.638 40.800 0.119 0.000 1.029 114 D HN -0.069 nan 8.370 nan 0.000 0.517 115 S N 0.970 116.668 115.700 -0.003 0.000 2.500 115 S HA -0.161 4.291 4.470 -0.029 0.000 0.239 115 S C 1.555 176.113 174.600 -0.070 0.000 0.989 115 S CA 1.210 59.377 58.200 -0.054 0.000 0.951 115 S CB -0.374 62.802 63.200 -0.040 0.000 0.759 115 S HN 0.479 nan 8.310 nan 0.000 0.523 116 T N -1.010 113.524 114.554 -0.033 0.000 3.044 116 T HA 0.441 4.774 4.350 -0.029 0.000 0.250 116 T C 0.439 175.117 174.700 -0.037 0.000 1.081 116 T CA -0.312 61.765 62.100 -0.038 0.000 1.040 116 T CB -0.366 68.488 68.868 -0.025 0.000 0.962 116 T HN 0.403 nan 8.240 nan 0.000 0.506 117 I N 2.208 122.769 120.570 -0.015 0.000 2.362 117 I HA 0.359 4.512 4.170 -0.029 0.000 0.289 117 I C -0.153 175.944 176.117 -0.033 0.000 0.994 117 I CA -0.775 60.526 61.300 0.002 0.000 1.158 117 I CB 1.961 40.020 38.000 0.099 0.000 1.315 117 I HN -0.050 nan 8.210 nan 0.000 0.451 118 D N 4.724 125.083 120.400 -0.068 0.000 2.349 118 D HA 0.286 4.908 4.640 -0.029 0.000 0.214 118 D C 0.714 177.029 176.300 0.026 0.000 1.063 118 D CA 0.434 54.402 54.000 -0.052 0.000 0.847 118 D CB 1.250 42.017 40.800 -0.054 0.000 0.933 118 D HN 0.788 nan 8.370 nan 0.000 0.513 119 G N -0.143 108.522 108.800 -0.226 0.000 2.341 119 G HA2 0.316 4.258 3.960 -0.029 0.000 0.293 119 G HA3 0.316 4.258 3.960 -0.029 0.000 0.293 119 G C -2.152 172.303 174.900 -0.742 0.000 1.298 119 G CA -0.915 43.728 45.100 -0.762 0.000 0.868 119 G HN -0.012 nan 8.290 nan 0.000 0.540 120 L N -0.342 120.280 121.223 -1.003 0.000 2.342 120 L HA 0.843 5.166 4.340 -0.029 0.000 0.271 120 L C -0.308 176.309 176.870 -0.420 0.000 1.008 120 L CA -0.795 53.708 54.840 -0.561 0.000 0.818 120 L CB 1.889 43.683 42.059 -0.442 0.000 1.296 120 L HN 0.676 nan 8.230 nan 0.000 0.427 121 L N 1.558 122.594 121.223 -0.312 0.000 2.342 121 L HA 0.761 5.084 4.340 -0.029 0.000 0.276 121 L C 0.185 176.841 176.870 -0.357 0.000 0.997 121 L CA -0.258 54.332 54.840 -0.417 0.000 0.838 121 L CB 1.274 42.898 42.059 -0.726 0.000 1.224 121 L HN 0.669 nan 8.230 nan 0.000 0.416 122 G N 4.587 113.261 108.800 -0.209 0.000 2.406 122 G HA2 0.425 4.368 3.960 -0.029 0.000 0.251 122 G HA3 0.425 4.368 3.960 -0.029 0.000 0.251 122 G C 0.041 174.863 174.900 -0.130 0.000 1.271 122 G CA -0.330 44.721 45.100 -0.082 0.000 0.859 122 G HN 0.724 nan 8.290 nan 0.000 0.540 123 L N 1.389 122.567 121.223 -0.076 0.000 3.521 123 L HA 0.292 4.615 4.340 -0.029 0.000 0.323 123 L C 1.415 178.399 176.870 0.191 0.000 1.268 123 L CA -0.309 54.477 54.840 -0.091 0.000 1.064 123 L CB 0.156 41.965 42.059 -0.416 0.000 1.455 123 L HN 0.644 nan 8.230 nan 0.000 0.622 124 A N -0.058 122.887 122.820 0.209 0.000 2.260 124 A HA 0.555 4.858 4.320 -0.029 0.000 0.278 124 A C -0.359 177.176 177.584 -0.082 0.000 1.269 124 A CA -0.149 52.021 52.037 0.221 0.000 0.824 124 A CB 0.051 19.225 19.000 0.291 0.000 1.238 124 A HN 0.065 nan 8.150 nan 0.000 0.507 125 F N -0.167 119.771 119.950 -0.021 0.000 2.471 125 F HA 0.193 4.702 4.527 -0.029 0.000 0.353 125 F C 1.767 177.541 175.800 -0.043 0.000 1.113 125 F CA 0.609 58.569 58.000 -0.067 0.000 1.262 125 F CB 0.829 39.727 39.000 -0.170 0.000 1.146 125 F HN 0.429 nan 8.300 nan 0.000 0.578 126 S N 0.289 116.067 115.700 0.130 0.000 2.500 126 S HA -0.171 4.282 4.470 -0.029 0.000 0.239 126 S C 2.154 176.776 174.600 0.037 0.000 0.989 126 S CA 1.254 59.486 58.200 0.054 0.000 0.951 126 S CB -0.323 62.897 63.200 0.033 0.000 0.759 126 S HN 0.850 nan 8.310 nan 0.000 0.523 127 T N 1.397 115.976 114.554 0.042 0.000 3.007 127 T HA 0.120 4.453 4.350 -0.029 0.000 0.270 127 T C 1.263 175.951 174.700 -0.020 0.000 1.107 127 T CA 0.643 62.745 62.100 0.003 0.000 1.118 127 T CB -0.237 68.621 68.868 -0.016 0.000 0.889 127 T HN 0.331 nan 8.240 nan 0.000 0.506 128 L N 0.988 122.198 121.223 -0.022 0.000 2.558 128 L HA 0.223 4.546 4.340 -0.029 0.000 0.225 128 L C 0.882 177.751 176.870 -0.001 0.000 1.128 128 L CA -0.253 54.562 54.840 -0.041 0.000 0.868 128 L CB -0.343 41.662 42.059 -0.089 0.000 1.006 128 L HN 0.217 nan 8.230 nan 0.000 0.454 129 N N 0.259 118.966 118.700 0.011 0.000 2.454 129 N HA -0.092 4.631 4.740 -0.029 0.000 0.260 129 N C 1.177 176.706 175.510 0.032 0.000 1.218 129 N CA 0.417 53.479 53.050 0.020 0.000 0.904 129 N CB 0.870 39.361 38.487 0.008 0.000 1.065 129 N HN 0.043 nan 8.380 nan 0.000 0.462 130 T N 0.108 114.698 114.554 0.061 0.000 3.144 130 T HA 0.145 4.478 4.350 -0.029 0.000 0.249 130 T C 0.413 175.187 174.700 0.123 0.000 1.089 130 T CA -0.427 61.727 62.100 0.089 0.000 0.989 130 T CB -0.326 68.617 68.868 0.126 0.000 0.992 130 T HN 0.126 nan 8.240 nan 0.000 0.540 131 V N 1.992 121.967 119.914 0.101 0.000 2.686 131 V HA 0.476 4.578 4.120 -0.029 0.000 0.295 131 V C 0.450 176.588 176.094 0.073 0.000 1.055 131 V CA -0.362 62.012 62.300 0.124 0.000 1.050 131 V CB 1.349 33.216 31.823 0.073 0.000 0.984 131 V HN 0.499 nan 8.190 nan 0.000 0.482 132 S N 5.048 120.792 115.700 0.074 0.000 2.532 132 S HA 0.639 5.091 4.470 -0.029 0.000 0.299 132 S C -2.604 172.013 174.600 0.028 0.000 1.105 132 S CA -1.304 56.919 58.200 0.037 0.000 1.018 132 S CB 2.022 65.237 63.200 0.026 0.000 1.021 132 S HN 0.646 nan 8.310 nan 0.000 0.483 133 P HA 0.345 nan 4.420 nan 0.000 0.211 133 P C -1.171 176.133 177.300 0.007 0.000 1.856 133 P CA -0.213 62.892 63.100 0.008 0.000 0.962 133 P CB -0.099 31.601 31.700 0.001 0.000 1.785 134 Q N -0.032 119.772 119.800 0.007 0.000 2.423 134 Q HA 0.480 4.803 4.340 -0.029 0.000 0.278 134 Q C -0.533 175.467 176.000 -0.001 0.000 1.097 134 Q CA -0.935 54.873 55.803 0.008 0.000 0.809 134 Q CB 2.190 30.932 28.738 0.006 0.000 1.391 134 Q HN 0.073 nan 8.270 nan 0.000 0.428 135 Q N 0.993 120.790 119.800 -0.005 0.000 2.348 135 Q HA 0.457 4.779 4.340 -0.029 0.000 0.271 135 Q C -0.856 175.132 176.000 -0.020 0.000 1.067 135 Q CA -0.567 55.227 55.803 -0.016 0.000 0.839 135 Q CB 1.986 30.709 28.738 -0.026 0.000 1.354 135 Q HN 0.388 nan 8.270 nan 0.000 0.447 136 K N 0.809 121.193 120.400 -0.027 0.000 2.098 136 K HA 0.307 4.609 4.320 -0.029 0.000 0.257 136 K C 0.478 177.059 176.600 -0.031 0.000 0.999 136 K CA -0.294 55.975 56.287 -0.030 0.000 0.924 136 K CB 0.608 33.078 32.500 -0.049 0.000 1.028 136 K HN 0.752 nan 8.250 nan 0.000 0.466 137 T N -1.631 112.911 114.554 -0.019 0.000 2.766 137 T HA 0.017 4.350 4.350 -0.029 0.000 0.295 137 T C 1.099 175.807 174.700 0.014 0.000 1.024 137 T CA -0.390 61.709 62.100 -0.002 0.000 1.018 137 T CB 0.242 69.124 68.868 0.024 0.000 1.002 137 T HN 0.527 nan 8.240 nan 0.000 0.532 138 F N 0.422 120.285 119.950 -0.146 0.000 2.186 138 F HA 0.050 4.559 4.527 -0.029 0.000 0.299 138 F C 1.806 177.561 175.800 -0.075 0.000 1.090 138 F CA 0.816 58.715 58.000 -0.168 0.000 1.307 138 F CB -0.487 38.331 39.000 -0.302 0.000 1.019 138 F HN 0.716 nan 8.300 nan 0.000 0.489 139 F N 1.200 121.123 119.950 -0.045 0.000 2.046 139 F HA -0.288 4.222 4.527 -0.028 0.000 0.297 139 F C 2.238 178.002 175.800 -0.060 0.000 1.123 139 F CA 1.907 59.885 58.000 -0.036 0.000 1.199 139 F CB -0.473 38.561 39.000 0.056 0.000 0.972 139 F HN -0.098 nan 8.300 nan 0.000 0.474 140 D N 0.310 120.590 120.400 -0.200 0.000 2.149 140 D HA -0.249 4.374 4.640 -0.029 0.000 0.194 140 D C 1.770 177.927 176.300 -0.239 0.000 1.001 140 D CA 1.788 55.625 54.000 -0.272 0.000 0.849 140 D CB -0.703 40.014 40.800 -0.137 0.000 0.939 140 D HN 0.469 nan 8.370 nan 0.000 0.449 141 N N -0.691 117.878 118.700 -0.218 0.000 2.331 141 N HA -0.002 4.721 4.740 -0.029 0.000 0.180 141 N C 1.419 176.768 175.510 -0.267 0.000 1.019 141 N CA 0.643 53.565 53.050 -0.213 0.000 0.881 141 N CB 0.177 38.540 38.487 -0.208 0.000 0.972 141 N HN 0.080 nan 8.380 nan 0.000 0.435 142 A N 0.559 123.168 122.820 -0.353 0.000 2.195 142 A HA 0.068 4.371 4.320 -0.029 0.000 0.210 142 A C 1.791 179.280 177.584 -0.158 0.000 1.165 142 A CA 0.471 52.318 52.037 -0.317 0.000 0.806 142 A CB 0.108 18.828 19.000 -0.467 0.000 0.847 142 A HN 0.102 nan 8.150 nan 0.000 0.482 143 K N 0.099 120.387 120.400 -0.187 0.000 2.211 143 K HA 0.019 4.322 4.320 -0.029 0.000 0.203 143 K C 2.103 178.660 176.600 -0.071 0.000 1.050 143 K CA 0.827 57.034 56.287 -0.134 0.000 0.945 143 K CB -0.206 32.146 32.500 -0.247 0.000 0.732 143 K HN 0.427 nan 8.250 nan 0.000 0.451 144 A N 1.295 124.065 122.820 -0.083 0.000 1.978 144 A HA -0.175 4.128 4.320 -0.029 0.000 0.220 144 A C 2.068 179.638 177.584 -0.023 0.000 1.170 144 A CA 2.203 54.212 52.037 -0.047 0.000 0.636 144 A CB -0.369 18.598 19.000 -0.056 0.000 0.810 144 A HN 0.377 nan 8.150 nan 0.000 0.448 145 S N -1.913 113.772 115.700 -0.025 0.000 2.523 145 S HA 0.350 4.803 4.470 -0.029 0.000 0.217 145 S C 0.371 174.992 174.600 0.036 0.000 0.996 145 S CA -0.469 57.729 58.200 -0.003 0.000 0.921 145 S CB -0.158 63.027 63.200 -0.024 0.000 0.829 145 S HN 0.109 nan 8.310 nan 0.000 0.495 146 L N 3.086 124.348 121.223 0.064 0.000 2.473 146 L HA 0.328 4.651 4.340 -0.029 0.000 0.268 146 L C 1.139 178.085 176.870 0.126 0.000 1.215 146 L CA 0.394 55.317 54.840 0.137 0.000 0.823 146 L CB 0.093 42.284 42.059 0.221 0.000 1.099 146 L HN 0.122 nan 8.230 nan 0.000 0.483 147 D N -0.272 120.221 120.400 0.154 0.000 2.183 147 D HA -0.032 4.591 4.640 -0.029 0.000 0.203 147 D C 0.625 177.012 176.300 0.145 0.000 0.969 147 D CA 0.838 54.917 54.000 0.132 0.000 0.842 147 D CB 0.453 41.338 40.800 0.141 0.000 0.957 147 D HN 0.397 nan 8.370 nan 0.000 0.484 148 S N -1.221 114.594 115.700 0.192 0.000 2.564 148 S HA 0.416 4.869 4.470 -0.029 0.000 0.274 148 S C -2.723 172.017 174.600 0.233 0.000 1.124 148 S CA -1.378 56.931 58.200 0.181 0.000 0.869 148 S CB 2.109 65.420 63.200 0.186 0.000 1.105 148 S HN -0.226 nan 8.310 nan 0.000 0.472 149 P HA 0.254 nan 4.420 nan 0.000 0.220 149 P C -0.493 177.122 177.300 0.526 0.000 1.806 149 P CA -0.088 63.199 63.100 0.311 0.000 0.976 149 P CB -0.547 31.256 31.700 0.170 0.000 1.952 150 V N -0.803 119.409 119.914 0.497 0.000 3.130 150 V HA 0.876 4.979 4.120 -0.029 0.000 0.310 150 V C -0.908 175.285 176.094 0.166 0.000 1.158 150 V CA -1.479 61.005 62.300 0.306 0.000 1.029 150 V CB 2.272 34.169 31.823 0.123 0.000 1.057 150 V HN 0.155 nan 8.190 nan 0.000 0.436 151 F N -0.414 119.323 119.950 -0.354 0.000 2.626 151 F HA 0.965 5.475 4.527 -0.028 0.000 0.311 151 F C -0.338 175.188 175.800 -0.458 0.000 1.088 151 F CA -0.192 57.475 58.000 -0.555 0.000 0.949 151 F CB 1.658 40.017 39.000 -1.069 0.000 1.322 151 F HN 0.898 nan 8.300 nan 0.000 0.461 152 T N -0.078 114.250 114.554 -0.378 0.000 2.908 152 T HA 0.894 5.227 4.350 -0.029 0.000 0.290 152 T C -0.988 173.497 174.700 -0.359 0.000 1.034 152 T CA -0.561 61.197 62.100 -0.570 0.000 1.010 152 T CB 1.596 70.034 68.868 -0.716 0.000 1.068 152 T HN 1.449 nan 8.240 nan 0.000 0.481 153 A N 1.493 124.017 122.820 -0.493 0.000 2.359 153 A HA 0.659 4.962 4.320 -0.029 0.000 0.303 153 A C -0.883 176.366 177.584 -0.558 0.000 1.066 153 A CA -0.673 51.060 52.037 -0.507 0.000 0.730 153 A CB 1.417 20.292 19.000 -0.209 0.000 1.211 153 A HN 0.826 nan 8.150 nan 0.000 0.439 154 D N 3.294 123.379 120.400 -0.525 0.000 2.502 154 D HA 0.343 4.966 4.640 -0.029 0.000 0.301 154 D C -0.694 175.430 176.300 -0.295 0.000 1.202 154 D CA -0.057 53.785 54.000 -0.264 0.000 0.878 154 D CB -0.005 40.783 40.800 -0.021 0.000 1.062 154 D HN 0.465 nan 8.370 nan 0.000 0.499 155 L N 1.106 122.117 121.223 -0.352 0.000 2.380 155 L HA 0.540 4.863 4.340 -0.029 0.000 0.273 155 L C 1.391 178.172 176.870 -0.149 0.000 1.138 155 L CA -0.646 53.935 54.840 -0.431 0.000 0.832 155 L CB 1.304 42.966 42.059 -0.661 0.000 1.124 155 L HN 0.206 nan 8.230 nan 0.000 0.454 156 G N 1.050 109.832 108.800 -0.030 0.000 2.425 156 G HA2 0.257 4.200 3.960 -0.029 0.000 0.302 156 G HA3 0.257 4.200 3.960 -0.029 0.000 0.302 156 G C -1.350 173.617 174.900 0.112 0.000 1.159 156 G CA -0.337 44.811 45.100 0.080 0.000 0.865 156 G HN 0.514 nan 8.290 nan 0.000 0.515 157 Y N 2.449 122.675 120.300 -0.123 0.000 2.556 157 Y HA 0.224 4.760 4.550 -0.023 0.000 0.352 157 Y C 0.839 176.605 175.900 -0.224 0.000 1.006 157 Y CA -0.530 57.352 58.100 -0.365 0.000 1.277 157 Y CB -0.758 37.323 38.460 -0.631 0.000 1.136 157 Y HN 0.794 nan 8.280 nan 0.000 0.523 158 H N 2.146 120.971 119.070 -0.407 0.000 2.820 158 H HA -0.212 4.326 4.556 -0.030 0.000 0.295 158 H C -0.196 175.010 175.328 -0.204 0.000 1.187 158 H CA 0.834 56.644 56.048 -0.397 0.000 1.144 158 H CB -1.569 27.867 29.762 -0.542 0.000 1.354 158 H HN 0.671 nan 8.280 nan 0.000 0.395 163 G N -1.050 107.760 108.800 0.018 0.000 2.871 163 G HA2 0.714 4.657 3.960 -0.029 0.000 0.282 163 G HA3 0.714 4.657 3.960 -0.029 0.000 0.282 163 G C -1.772 173.081 174.900 -0.078 0.000 1.212 163 G CA -0.447 44.624 45.100 -0.048 0.000 0.812 163 G HN 0.660 nan 8.290 nan 0.000 0.547 164 T N -0.057 114.398 114.554 -0.165 0.000 2.952 164 T HA 0.536 4.869 4.350 -0.029 0.000 0.305 164 T C -1.830 172.690 174.700 -0.299 0.000 1.064 164 T CA -0.178 61.848 62.100 -0.123 0.000 1.008 164 T CB 1.518 70.379 68.868 -0.012 0.000 1.078 164 T HN 0.334 nan 8.240 nan 0.000 0.459 165 Y N 1.868 122.138 120.300 -0.050 0.000 2.341 165 Y HA 0.470 5.004 4.550 -0.027 0.000 0.337 165 Y C 0.805 176.710 175.900 0.007 0.000 1.014 165 Y CA -0.638 57.422 58.100 -0.066 0.000 1.111 165 Y CB 1.264 39.737 38.460 0.021 0.000 1.194 165 Y HN 0.567 nan 8.280 nan 0.000 0.462 166 N N 2.587 121.286 118.700 -0.002 0.000 2.314 166 N HA 0.539 5.261 4.740 -0.029 0.000 0.304 166 N C -1.780 173.659 175.510 -0.119 0.000 1.073 166 N CA -0.694 52.373 53.050 0.028 0.000 0.822 166 N CB 1.392 39.650 38.487 -0.382 0.000 1.280 166 N HN 0.299 nan 8.380 nan 0.000 0.489 167 F N 0.338 120.463 119.950 0.292 0.000 2.482 167 F HA 0.496 5.007 4.527 -0.027 0.000 0.331 167 F C 1.209 177.252 175.800 0.404 0.000 1.115 167 F CA -0.365 57.824 58.000 0.316 0.000 0.955 167 F CB 1.999 41.194 39.000 0.326 0.000 1.136 167 F HN 0.697 nan 8.300 nan 0.000 0.452 168 G N 2.471 111.555 108.800 0.473 0.000 2.175 168 G HA2 -0.231 3.712 3.960 -0.029 0.000 0.244 168 G HA3 -0.231 3.712 3.960 -0.029 0.000 0.244 168 G C -0.368 174.822 174.900 0.483 0.000 0.982 168 G CA 0.118 45.486 45.100 0.446 0.000 0.641 168 G HN 1.045 nan 8.290 nan 0.000 0.527 169 F N -1.946 118.112 119.950 0.181 0.000 2.773 169 F HA 0.772 5.282 4.527 -0.028 0.000 0.314 169 F C -1.206 174.691 175.800 0.163 0.000 1.160 169 F CA -1.979 56.113 58.000 0.153 0.000 0.920 169 F CB 0.892 39.978 39.000 0.143 0.000 1.323 169 F HN -0.003 nan 8.300 nan 0.000 0.457 170 I N 2.121 122.751 120.570 0.101 0.000 2.382 170 I HA 0.212 4.364 4.170 -0.029 0.000 0.285 170 I C -0.877 175.330 176.117 0.150 0.000 1.007 170 I CA -0.488 60.843 61.300 0.052 0.000 1.142 170 I CB 1.265 39.373 38.000 0.180 0.000 1.289 170 I HN 0.529 nan 8.210 nan 0.000 0.453 171 D N 4.917 125.344 120.400 0.045 0.000 2.367 171 D HA -0.021 4.602 4.640 -0.029 0.000 0.255 171 D C 1.524 177.831 176.300 0.012 0.000 1.300 171 D CA 0.087 54.158 54.000 0.118 0.000 0.959 171 D CB 0.883 41.740 40.800 0.094 0.000 1.064 171 D HN 0.672 nan 8.370 nan 0.000 0.509 172 T N -0.488 114.074 114.554 0.014 0.000 3.051 172 T HA -0.194 4.139 4.350 -0.029 0.000 0.269 172 T C 1.768 176.197 174.700 -0.452 0.000 1.127 172 T CA 1.395 63.364 62.100 -0.219 0.000 1.107 172 T CB -0.423 68.373 68.868 -0.121 0.000 0.898 172 T HN 0.386 nan 8.240 nan 0.000 0.517 173 T N -0.627 113.770 114.554 -0.262 0.000 3.035 173 T HA 0.280 4.613 4.350 -0.029 0.000 0.268 173 T C 1.943 176.481 174.700 -0.269 0.000 1.109 173 T CA 0.655 62.614 62.100 -0.235 0.000 1.119 173 T CB -0.527 68.277 68.868 -0.107 0.000 0.900 173 T HN 0.502 nan 8.240 nan 0.000 0.503 174 A N -0.026 122.595 122.820 -0.331 0.000 2.275 174 A HA 0.493 4.796 4.320 -0.029 0.000 0.212 174 A C 0.501 177.909 177.584 -0.293 0.000 1.201 174 A CA -0.270 51.612 52.037 -0.259 0.000 0.843 174 A CB -0.365 18.481 19.000 -0.257 0.000 0.873 174 A HN 0.853 nan 8.150 nan 0.000 0.492 175 Y N -2.530 117.486 120.300 -0.474 0.000 2.705 175 Y HA 0.740 5.272 4.550 -0.031 0.000 0.332 175 Y C -0.190 175.580 175.900 -0.216 0.000 1.157 175 Y CA -0.772 57.111 58.100 -0.362 0.000 1.091 175 Y CB 0.546 38.701 38.460 -0.508 0.000 1.301 175 Y HN 0.010 nan 8.280 nan 0.000 0.488 176 T N -1.453 113.089 114.554 -0.019 0.000 2.930 176 T HA 0.728 5.061 4.350 -0.029 0.000 0.290 176 T C 0.460 175.184 174.700 0.040 0.000 1.052 176 T CA -0.166 61.887 62.100 -0.079 0.000 1.017 176 T CB 1.046 69.884 68.868 -0.049 0.000 1.137 176 T HN 2.211 nan 8.240 nan 0.000 0.511 177 G N 1.778 110.567 108.800 -0.018 0.000 2.564 177 G HA2 -0.013 3.930 3.960 -0.029 0.000 0.273 177 G HA3 -0.013 3.930 3.960 -0.029 0.000 0.273 177 G C 0.049 175.015 174.900 0.109 0.000 1.242 177 G CA 0.197 45.309 45.100 0.020 0.000 0.951 177 G HN 2.124 nan 8.290 nan 0.000 0.564 178 S N -1.095 114.669 115.700 0.107 0.000 2.638 178 S HA 0.794 5.247 4.470 -0.029 0.000 0.302 178 S C -0.076 174.533 174.600 0.014 0.000 1.096 178 S CA -0.714 57.566 58.200 0.133 0.000 0.953 178 S CB 2.105 65.347 63.200 0.070 0.000 1.107 178 S HN 0.904 nan 8.310 nan 0.000 0.503 179 I N 1.446 121.953 120.570 -0.105 0.000 2.472 179 I HA 0.322 4.475 4.170 -0.029 0.000 0.290 179 I C 0.028 175.959 176.117 -0.311 0.000 1.016 179 I CA -0.186 60.899 61.300 -0.358 0.000 1.348 179 I CB 1.551 39.206 38.000 -0.576 0.000 1.417 179 I HN 0.616 nan 8.210 nan 0.000 0.521 180 T N 4.743 119.106 114.554 -0.318 0.000 2.823 180 T HA 0.478 4.811 4.350 -0.029 0.000 0.279 180 T C -0.841 173.679 174.700 -0.300 0.000 0.998 180 T CA -0.375 61.611 62.100 -0.189 0.000 0.994 180 T CB 0.757 69.572 68.868 -0.089 0.000 0.960 180 T HN 0.148 nan 8.240 nan 0.000 0.448 181 Y N 0.988 121.280 120.300 -0.014 0.000 2.387 181 Y HA 0.628 5.162 4.550 -0.026 0.000 0.330 181 Y C 0.909 176.830 175.900 0.036 0.000 1.133 181 Y CA -0.520 57.570 58.100 -0.016 0.000 1.152 181 Y CB 2.027 40.478 38.460 -0.015 0.000 1.215 181 Y HN 0.536 nan 8.280 nan 0.000 0.466 182 T N 0.903 115.584 114.554 0.211 0.000 2.896 182 T HA 0.786 5.119 4.350 -0.029 0.000 0.297 182 T C -0.164 174.677 174.700 0.236 0.000 1.108 182 T CA -0.422 61.810 62.100 0.219 0.000 1.004 182 T CB 0.837 69.859 68.868 0.257 0.000 1.159 182 T HN 0.844 nan 8.240 nan 0.000 0.499 183 A N 1.885 124.840 122.820 0.224 0.000 2.398 183 A HA 0.755 5.058 4.320 -0.029 0.000 0.264 183 A C 0.398 178.132 177.584 0.251 0.000 1.564 183 A CA 0.089 52.243 52.037 0.196 0.000 0.828 183 A CB -0.387 18.703 19.000 0.150 0.000 1.444 183 A HN 1.278 nan 8.150 nan 0.000 0.565 184 S N -2.152 113.616 115.700 0.114 0.000 2.668 184 S HA 0.418 4.870 4.470 -0.029 0.000 0.277 184 S C -0.029 174.528 174.600 -0.073 0.000 1.170 184 S CA 0.222 58.432 58.200 0.016 0.000 0.994 184 S CB 1.031 64.269 63.200 0.064 0.000 1.051 184 S HN 1.330 nan 8.310 nan 0.000 0.484 185 T N 1.336 115.746 114.554 -0.240 0.000 3.235 185 T HA 0.273 4.606 4.350 -0.029 0.000 0.251 185 T C 1.161 175.730 174.700 -0.218 0.000 1.060 185 T CA -0.170 61.675 62.100 -0.424 0.000 0.949 185 T CB -0.102 68.323 68.868 -0.737 0.000 1.020 185 T HN 0.615 nan 8.240 nan 0.000 0.564 186 K N 1.004 121.346 120.400 -0.096 0.000 2.283 186 K HA -0.045 4.257 4.320 -0.029 0.000 0.202 186 K C 1.903 178.487 176.600 -0.027 0.000 1.048 186 K CA 0.978 57.234 56.287 -0.052 0.000 0.948 186 K CB 0.089 32.584 32.500 -0.009 0.000 0.742 186 K HN 0.502 nan 8.250 nan 0.000 0.458 187 Q N -1.393 118.412 119.800 0.009 0.000 2.135 187 Q HA 0.140 4.463 4.340 -0.029 0.000 0.231 187 Q C 0.354 176.239 176.000 -0.190 0.000 0.817 187 Q CA 0.539 56.348 55.803 0.009 0.000 1.073 187 Q CB 1.002 29.869 28.738 0.215 0.000 1.176 187 Q HN 0.306 nan 8.270 nan 0.000 0.478 188 G N -0.329 108.360 108.800 -0.185 0.000 2.195 188 G HA2 -0.281 3.661 3.960 -0.029 0.000 0.246 188 G HA3 -0.281 3.661 3.960 -0.029 0.000 0.246 188 G C -0.146 174.648 174.900 -0.178 0.000 0.984 188 G CA 0.210 45.157 45.100 -0.256 0.000 0.633 188 G HN 0.337 nan 8.290 nan 0.000 0.525 189 F N -1.240 118.833 119.950 0.204 0.000 2.457 189 F HA 0.644 5.154 4.527 -0.028 0.000 0.330 189 F C 0.537 176.561 175.800 0.372 0.000 1.069 189 F CA -1.335 56.863 58.000 0.330 0.000 1.009 189 F CB 0.655 39.843 39.000 0.313 0.000 1.276 189 F HN -0.003 nan 8.300 nan 0.000 0.492 190 W N 2.139 123.893 121.300 0.757 0.000 1.534 190 W HA 0.165 4.808 4.660 -0.028 0.000 0.520 190 W C 0.073 176.937 176.519 0.575 0.000 0.682 190 W CA 0.019 57.758 57.345 0.657 0.000 2.176 190 W CB -0.503 29.324 29.460 0.611 0.000 1.620 190 W HN 0.278 nan 8.180 nan 0.000 0.206 191 E N 3.509 124.088 120.200 0.632 0.000 2.191 191 E HA 0.409 4.742 4.350 -0.029 0.000 0.274 191 E C -0.495 176.422 176.600 0.527 0.000 0.948 191 E CA -0.800 55.917 56.400 0.528 0.000 0.802 191 E CB 1.480 31.397 29.700 0.361 0.000 1.137 191 E HN 0.295 nan 8.360 nan 0.000 0.397 192 W N 2.055 123.490 121.300 0.225 0.000 3.153 192 W HA 0.362 5.003 4.660 -0.032 0.000 0.316 192 W C -1.979 174.630 176.519 0.149 0.000 1.255 192 W CA -0.851 56.603 57.345 0.181 0.000 1.192 192 W CB 0.508 30.081 29.460 0.187 0.000 1.400 192 W HN 0.312 nan 8.180 nan 0.000 0.568 193 T N 2.462 117.036 114.554 0.035 0.000 2.801 193 T HA 0.254 4.586 4.350 -0.029 0.000 0.306 193 T C 0.114 174.653 174.700 -0.268 0.000 1.020 193 T CA -0.079 61.909 62.100 -0.187 0.000 0.948 193 T CB 0.901 69.770 68.868 0.001 0.000 0.962 193 T HN 0.515 nan 8.240 nan 0.000 0.465 194 S N 2.519 117.764 115.700 -0.758 0.000 2.549 194 S HA 0.091 4.543 4.470 -0.029 0.000 0.283 194 S C 1.615 176.234 174.600 0.031 0.000 1.320 194 S CA -0.280 57.725 58.200 -0.325 0.000 1.058 194 S CB 0.370 63.358 63.200 -0.353 0.000 0.882 194 S HN 0.792 nan 8.310 nan 0.000 0.498 195 T N 2.158 116.823 114.554 0.184 0.000 3.100 195 T HA 0.500 4.832 4.350 -0.029 0.000 0.253 195 T C 1.062 175.923 174.700 0.268 0.000 1.118 195 T CA 0.284 62.512 62.100 0.214 0.000 1.058 195 T CB -0.253 68.767 68.868 0.253 0.000 0.953 195 T HN 1.116 nan 8.240 nan 0.000 0.515 196 G N 0.595 109.548 108.800 0.253 0.000 2.455 196 G HA2 0.428 4.370 3.960 -0.029 0.000 0.223 196 G HA3 0.428 4.370 3.960 -0.029 0.000 0.223 196 G C -2.011 172.726 174.900 -0.271 0.000 1.226 196 G CA -0.416 44.580 45.100 -0.173 0.000 0.948 196 G HN 0.783 nan 8.290 nan 0.000 0.478 197 Y N -1.405 118.310 120.300 -0.975 0.000 2.604 197 Y HA 0.855 5.387 4.550 -0.030 0.000 0.331 197 Y C -0.660 174.878 175.900 -0.603 0.000 1.158 197 Y CA -0.871 56.867 58.100 -0.604 0.000 1.056 197 Y CB 1.105 39.365 38.460 -0.335 0.000 1.330 197 Y HN 1.738 nan 8.280 nan 0.000 0.457 198 A N 2.210 124.760 122.820 -0.451 0.000 2.435 198 A HA 0.810 5.113 4.320 -0.029 0.000 0.304 198 A C -1.894 175.566 177.584 -0.207 0.000 1.064 198 A CA -0.902 50.944 52.037 -0.318 0.000 0.727 198 A CB 1.719 20.660 19.000 -0.098 0.000 1.284 198 A HN 0.853 nan 8.150 nan 0.000 0.415 199 V N 2.521 122.417 119.914 -0.029 0.000 2.398 199 V HA 0.605 4.708 4.120 -0.029 0.000 0.286 199 V C 1.297 177.399 176.094 0.013 0.000 1.026 199 V CA 0.830 63.189 62.300 0.098 0.000 0.868 199 V CB 0.336 32.248 31.823 0.148 0.000 0.982 199 V HN 2.054 nan 8.190 nan 0.000 0.443 200 G N 5.274 114.090 108.800 0.027 0.000 2.672 200 G HA2 -0.322 3.620 3.960 -0.029 0.000 0.324 200 G HA3 -0.322 3.620 3.960 -0.029 0.000 0.324 200 G C 0.779 175.657 174.900 -0.037 0.000 1.286 200 G CA 0.606 45.698 45.100 -0.014 0.000 1.004 200 G HN 1.505 nan 8.290 nan 0.000 0.548 201 S N 0.716 116.391 115.700 -0.041 0.000 2.573 201 S HA 0.576 5.029 4.470 -0.029 0.000 0.244 201 S C 1.274 175.848 174.600 -0.044 0.000 0.984 201 S CA 0.680 58.853 58.200 -0.044 0.000 1.001 201 S CB 0.629 63.804 63.200 -0.040 0.000 0.788 201 S HN 1.478 nan 8.310 nan 0.000 0.456 202 G N 1.365 110.136 108.800 -0.048 0.000 2.593 202 G HA2 0.487 4.430 3.960 -0.029 0.000 0.212 202 G HA3 0.487 4.430 3.960 -0.029 0.000 0.212 202 G C -0.198 174.665 174.900 -0.062 0.000 1.934 202 G CA -0.286 44.783 45.100 -0.052 0.000 0.861 202 G HN 0.438 nan 8.290 nan 0.000 0.629 203 F N -0.186 119.639 119.950 -0.208 0.000 2.656 203 F HA 0.731 5.238 4.527 -0.033 0.000 0.394 203 F C -0.252 175.384 175.800 -0.272 0.000 1.168 203 F CA -0.926 56.916 58.000 -0.262 0.000 1.135 203 F CB 2.142 41.022 39.000 -0.199 0.000 1.480 203 F HN 0.258 nan 8.300 nan 0.000 0.500 204 S N 1.355 116.897 115.700 -0.264 0.000 2.776 204 S HA 0.528 4.981 4.470 -0.029 0.000 0.284 204 S C -1.305 173.249 174.600 -0.076 0.000 1.160 204 S CA -0.241 57.907 58.200 -0.086 0.000 1.051 204 S CB 0.758 63.998 63.200 0.067 0.000 1.037 204 S HN 0.858 nan 8.310 nan 0.000 0.485 205 T N 3.340 117.862 114.554 -0.054 0.000 3.172 205 T HA 0.435 4.768 4.350 -0.029 0.000 0.320 205 T C -0.819 173.898 174.700 0.028 0.000 1.085 205 T CA -0.378 61.726 62.100 0.006 0.000 1.052 205 T CB 1.198 70.087 68.868 0.034 0.000 1.107 205 T HN 0.493 nan 8.240 nan 0.000 0.458 206 S N 4.684 120.399 115.700 0.025 0.000 2.515 206 S HA 0.371 4.823 4.470 -0.029 0.000 0.285 206 S C 0.157 174.755 174.600 -0.003 0.000 1.265 206 S CA -0.075 58.134 58.200 0.014 0.000 1.079 206 S CB -0.373 62.835 63.200 0.013 0.000 0.877 206 S HN 0.530 nan 8.310 nan 0.000 0.493 212 G N 1.121 109.864 108.800 -0.096 0.000 2.488 212 G HA2 0.544 4.487 3.960 -0.029 0.000 0.301 212 G HA3 0.544 4.487 3.960 -0.029 0.000 0.301 212 G C -1.152 173.891 174.900 0.238 0.000 1.339 212 G CA -0.581 44.550 45.100 0.052 0.000 0.803 212 G HN 0.684 nan 8.290 nan 0.000 0.482 213 I N -1.898 118.875 120.570 0.338 0.000 2.404 213 I HA 0.831 4.983 4.170 -0.029 0.000 0.293 213 I C 0.224 176.713 176.117 0.619 0.000 0.992 213 I CA -1.147 60.408 61.300 0.425 0.000 1.149 213 I CB 2.147 40.206 38.000 0.098 0.000 1.315 213 I HN 0.681 nan 8.210 nan 0.000 0.446 214 A N 4.197 127.430 122.820 0.689 0.000 2.310 214 A HA 0.359 4.662 4.320 -0.029 0.000 0.300 214 A C -0.596 177.269 177.584 0.467 0.000 1.269 214 A CA -0.238 52.126 52.037 0.545 0.000 0.909 214 A CB 0.061 19.273 19.000 0.353 0.000 1.144 214 A HN 0.754 nan 8.150 nan 0.000 0.540 215 D N 3.054 123.681 120.400 0.378 0.000 2.462 215 D HA 0.207 4.830 4.640 -0.029 0.000 0.249 215 D C 1.493 177.950 176.300 0.262 0.000 1.117 215 D CA 0.274 54.456 54.000 0.304 0.000 0.900 215 D CB 0.767 41.713 40.800 0.243 0.000 1.039 215 D HN 0.513 nan 8.370 nan 0.000 0.516 216 T N -0.424 114.272 114.554 0.237 0.000 2.977 216 T HA -0.028 4.305 4.350 -0.029 0.000 0.271 216 T C 1.509 176.347 174.700 0.229 0.000 1.105 216 T CA 0.668 62.900 62.100 0.219 0.000 1.116 216 T CB 0.096 69.103 68.868 0.232 0.000 0.878 216 T HN 0.301 nan 8.240 nan 0.000 0.509 217 G N 0.294 109.222 108.800 0.214 0.000 3.502 217 G HA2 0.376 4.319 3.960 -0.029 0.000 0.267 217 G HA3 0.376 4.319 3.960 -0.029 0.000 0.267 217 G C -0.053 174.956 174.900 0.181 0.000 1.090 217 G CA -0.394 44.823 45.100 0.195 0.000 0.795 217 G HN 0.449 nan 8.290 nan 0.000 0.535 218 T N 0.084 114.759 114.554 0.201 0.000 2.823 218 T HA 0.348 4.681 4.350 -0.029 0.000 0.279 218 T C 1.447 176.272 174.700 0.207 0.000 0.998 218 T CA -0.327 61.891 62.100 0.197 0.000 0.994 218 T CB 1.972 70.964 68.868 0.207 0.000 0.960 218 T HN 0.002 nan 8.240 nan 0.000 0.448 219 T N 3.031 117.691 114.554 0.177 0.000 2.674 219 T HA 0.068 4.400 4.350 -0.029 0.000 0.265 219 T C 1.033 175.767 174.700 0.056 0.000 1.039 219 T CA 1.109 63.288 62.100 0.132 0.000 1.150 219 T CB -0.114 68.775 68.868 0.034 0.000 0.864 219 T HN 0.318 nan 8.240 nan 0.000 0.427 220 L N -0.145 121.068 121.223 -0.017 0.000 2.578 220 L HA 0.632 4.955 4.340 -0.029 0.000 0.259 220 L C -0.728 176.000 176.870 -0.236 0.000 1.082 220 L CA -1.261 53.426 54.840 -0.255 0.000 0.843 220 L CB 0.622 42.319 42.059 -0.603 0.000 1.535 220 L HN 0.089 nan 8.230 nan 0.000 0.510 221 L N 0.453 121.420 121.223 -0.426 0.000 2.342 221 L HA 0.422 4.744 4.340 -0.029 0.000 0.276 221 L C -1.573 174.989 176.870 -0.513 0.000 0.997 221 L CA -0.085 54.543 54.840 -0.354 0.000 0.838 221 L CB 0.640 42.500 42.059 -0.332 0.000 1.224 221 L HN 0.191 nan 8.230 nan 0.000 0.416 222 Y N 5.726 125.851 120.300 -0.291 0.000 2.328 222 Y HA 0.646 5.180 4.550 -0.027 0.000 0.333 222 Y C -0.349 175.347 175.900 -0.340 0.000 0.958 222 Y CA -0.505 57.451 58.100 -0.240 0.000 1.167 222 Y CB 1.494 39.861 38.460 -0.154 0.000 1.151 222 Y HN 0.445 nan 8.280 nan 0.000 0.470 223 L N 5.307 126.421 121.223 -0.182 0.000 2.319 223 L HA 0.665 4.988 4.340 -0.029 0.000 0.267 223 L C -2.529 174.253 176.870 -0.146 0.000 1.011 223 L CA -2.597 52.089 54.840 -0.257 0.000 0.818 223 L CB 2.005 43.834 42.059 -0.383 0.000 1.316 223 L HN 0.328 nan 8.230 nan 0.000 0.432 224 P HA 0.075 nan 4.420 nan 0.000 0.272 224 P C 0.086 177.354 177.300 -0.054 0.000 1.223 224 P CA -0.113 62.942 63.100 -0.074 0.000 0.784 224 P CB 0.920 32.574 31.700 -0.077 0.000 0.923 225 A N 2.729 125.548 122.820 -0.002 0.000 1.896 225 A HA -0.270 4.033 4.320 -0.029 0.000 0.220 225 A C 2.039 179.644 177.584 0.035 0.000 1.206 225 A CA 3.073 55.137 52.037 0.045 0.000 0.647 225 A CB -2.248 16.784 19.000 0.054 0.000 0.828 225 A HN 0.648 nan 8.150 nan 0.000 0.455 226 T N -3.062 111.498 114.554 0.010 0.000 2.915 226 T HA -0.035 4.298 4.350 -0.029 0.000 0.269 226 T C 1.631 176.313 174.700 -0.030 0.000 1.071 226 T CA 1.409 63.518 62.100 0.014 0.000 1.132 226 T CB -0.561 68.322 68.868 0.025 0.000 0.878 226 T HN 0.104 nan 8.240 nan 0.000 0.479 227 V N 1.088 120.926 119.914 -0.127 0.000 2.379 227 V HA -0.069 4.034 4.120 -0.029 0.000 0.245 227 V C 2.914 178.867 176.094 -0.235 0.000 1.044 227 V CA 1.048 63.153 62.300 -0.326 0.000 1.036 227 V CB -0.584 30.942 31.823 -0.495 0.000 0.664 227 V HN 0.368 nan 8.190 nan 0.000 0.453 228 V N -0.394 119.414 119.914 -0.176 0.000 2.287 228 V HA -0.268 3.834 4.120 -0.029 0.000 0.248 228 V C 2.640 178.689 176.094 -0.075 0.000 1.053 228 V CA 2.444 64.660 62.300 -0.141 0.000 1.027 228 V CB -0.635 31.160 31.823 -0.046 0.000 0.646 228 V HN 0.532 nan 8.190 nan 0.000 0.447 229 S N -0.474 115.236 115.700 0.017 0.000 2.368 229 S HA -0.190 4.263 4.470 -0.029 0.000 0.225 229 S C 2.192 176.821 174.600 0.049 0.000 1.030 229 S CA 1.421 59.669 58.200 0.080 0.000 0.999 229 S CB -0.425 62.853 63.200 0.131 0.000 0.844 229 S HN 0.658 nan 8.310 nan 0.000 0.459 230 A N -0.111 122.736 122.820 0.044 0.000 1.940 230 A HA -0.156 4.147 4.320 -0.029 0.000 0.219 230 A C 1.930 179.538 177.584 0.040 0.000 1.176 230 A CA 1.740 53.821 52.037 0.073 0.000 0.631 230 A CB -0.875 18.224 19.000 0.165 0.000 0.814 230 A HN 0.699 nan 8.150 nan 0.000 0.446 231 Y N -1.586 118.623 120.300 -0.152 0.000 2.153 231 Y HA -0.174 4.355 4.550 -0.034 0.000 0.289 231 Y C 2.030 177.705 175.900 -0.374 0.000 1.127 231 Y CA 1.743 59.661 58.100 -0.303 0.000 1.131 231 Y CB -0.321 37.794 38.460 -0.575 0.000 0.995 231 Y HN 0.403 nan 8.280 nan 0.000 0.505 232 W N 0.004 121.130 121.300 -0.290 0.000 2.800 232 W HA 0.082 4.729 4.660 -0.021 0.000 0.249 232 W C 2.386 178.770 176.519 -0.225 0.000 1.294 232 W CA 0.661 57.786 57.345 -0.365 0.000 1.402 232 W CB -0.238 28.965 29.460 -0.429 0.000 1.126 232 W HN 0.150 nan 8.180 nan 0.000 0.652 233 A N -0.059 122.764 122.820 0.004 0.000 2.131 233 A HA -0.201 4.101 4.320 -0.029 0.000 0.220 233 A C 1.857 179.408 177.584 -0.055 0.000 1.158 233 A CA 1.161 53.205 52.037 0.012 0.000 0.665 233 A CB -0.265 18.748 19.000 0.022 0.000 0.795 233 A HN 0.239 nan 8.150 nan 0.000 0.460 234 Q N -0.709 118.983 119.800 -0.179 0.000 2.360 234 Q HA 0.177 4.500 4.340 -0.029 0.000 0.202 234 Q C -0.493 175.395 176.000 -0.187 0.000 0.915 234 Q CA 0.331 56.013 55.803 -0.201 0.000 0.943 234 Q CB 0.443 29.012 28.738 -0.283 0.000 1.064 234 Q HN 0.373 nan 8.270 nan 0.000 0.511 235 V N 1.888 121.725 119.914 -0.129 0.000 2.376 235 V HA 0.084 4.186 4.120 -0.029 0.000 0.287 235 V C 1.225 177.354 176.094 0.058 0.000 1.015 235 V CA -0.100 62.173 62.300 -0.045 0.000 0.834 235 V CB 1.625 33.454 31.823 0.010 0.000 1.001 235 V HN 0.209 nan 8.190 nan 0.000 0.428 236 S N 3.125 118.855 115.700 0.049 0.000 2.400 236 S HA -0.059 4.394 4.470 -0.029 0.000 0.232 236 S C 1.216 175.873 174.600 0.095 0.000 1.025 236 S CA 0.858 59.096 58.200 0.064 0.000 0.993 236 S CB -0.123 63.107 63.200 0.050 0.000 0.808 236 S HN 0.985 nan 8.310 nan 0.000 0.478 237 G N 2.118 110.996 108.800 0.130 0.000 2.696 237 G HA2 0.573 4.516 3.960 -0.029 0.000 0.329 237 G HA3 0.573 4.516 3.960 -0.029 0.000 0.329 237 G C -0.634 174.366 174.900 0.167 0.000 0.973 237 G CA -0.842 44.338 45.100 0.133 0.000 1.257 237 G HN 0.693 nan 8.290 nan 0.000 0.456 238 K N -0.660 119.783 120.400 0.072 0.000 2.991 238 K HA 0.207 4.510 4.320 -0.029 0.000 0.309 238 K C -1.119 175.379 176.600 -0.170 0.000 1.122 238 K CA -0.909 55.388 56.287 0.017 0.000 0.879 238 K CB 0.061 32.561 32.500 -0.001 0.000 1.418 238 K HN 0.189 nan 8.250 nan 0.000 0.369 239 S N 0.966 116.447 115.700 -0.365 0.000 2.465 239 S HA 0.208 4.661 4.470 -0.029 0.000 0.280 239 S C -0.506 173.929 174.600 -0.274 0.000 1.232 239 S CA -0.116 57.734 58.200 -0.582 0.000 1.066 239 S CB 0.176 62.985 63.200 -0.651 0.000 0.929 239 S HN 0.541 nan 8.310 nan 0.000 0.494 240 S N 3.613 119.181 115.700 -0.220 0.000 2.456 240 S HA 0.395 4.847 4.470 -0.029 0.000 0.316 240 S C 1.156 175.712 174.600 -0.074 0.000 1.089 240 S CA -0.445 57.693 58.200 -0.104 0.000 1.101 240 S CB 1.017 64.189 63.200 -0.047 0.000 0.995 240 S HN 0.848 nan 8.310 nan 0.000 0.468 241 S N 4.098 119.762 115.700 -0.061 0.000 2.387 241 S HA -0.061 4.392 4.470 -0.029 0.000 0.226 241 S C 1.977 176.562 174.600 -0.025 0.000 1.026 241 S CA 1.018 59.192 58.200 -0.043 0.000 0.972 241 S CB -0.718 62.459 63.200 -0.039 0.000 0.814 241 S HN 0.600 nan 8.310 nan 0.000 0.477 242 S N 0.948 116.633 115.700 -0.024 0.000 2.370 242 S HA -0.042 4.410 4.470 -0.029 0.000 0.226 242 S C 1.724 176.312 174.600 -0.021 0.000 1.033 242 S CA 1.526 59.713 58.200 -0.021 0.000 1.011 242 S CB -0.318 62.870 63.200 -0.021 0.000 0.852 242 S HN 0.455 nan 8.310 nan 0.000 0.457 243 V N -0.890 119.019 119.914 -0.008 0.000 3.431 243 V HA 0.354 4.456 4.120 -0.029 0.000 0.253 243 V C 1.249 177.346 176.094 0.006 0.000 1.184 243 V CA 0.626 62.916 62.300 -0.016 0.000 1.104 243 V CB 0.160 32.000 31.823 0.028 0.000 0.799 243 V HN 0.568 nan 8.190 nan 0.000 0.462 244 G N -0.323 108.510 108.800 0.056 0.000 2.309 244 G HA2 0.335 4.278 3.960 -0.029 0.000 0.183 244 G HA3 0.335 4.278 3.960 -0.029 0.000 0.183 244 G C 0.267 175.284 174.900 0.194 0.000 1.063 244 G CA -0.218 44.937 45.100 0.092 0.000 0.768 244 G HN 1.385 nan 8.290 nan 0.000 0.490 245 G N -1.602 107.252 108.800 0.090 0.000 2.362 245 G HA2 0.470 4.413 3.960 -0.029 0.000 0.288 245 G HA3 0.470 4.413 3.960 -0.029 0.000 0.288 245 G C -0.796 173.961 174.900 -0.238 0.000 1.305 245 G CA -0.486 44.603 45.100 -0.018 0.000 0.910 245 G HN 0.856 nan 8.290 nan 0.000 0.518 246 Y N 0.304 120.371 120.300 -0.388 0.000 2.402 246 Y HA 0.449 4.983 4.550 -0.026 0.000 0.333 246 Y C 1.188 176.731 175.900 -0.595 0.000 1.076 246 Y CA 0.455 58.173 58.100 -0.637 0.000 1.299 246 Y CB 1.350 39.012 38.460 -1.329 0.000 1.197 246 Y HN 0.683 nan 8.280 nan 0.000 0.517 247 V N 2.445 122.229 119.914 -0.216 0.000 3.001 247 V HA 0.882 4.984 4.120 -0.029 0.000 0.314 247 V C -1.012 175.107 176.094 0.041 0.000 1.099 247 V CA -1.279 60.977 62.300 -0.073 0.000 0.989 247 V CB 2.047 33.867 31.823 -0.004 0.000 1.040 247 V HN 0.629 nan 8.190 nan 0.000 0.434 248 F N 0.263 120.182 119.950 -0.053 0.000 2.668 248 F HA 0.977 5.489 4.527 -0.025 0.000 0.309 248 F C -3.212 172.633 175.800 0.075 0.000 1.117 248 F CA -2.677 55.342 58.000 0.031 0.000 0.951 248 F CB 1.093 40.161 39.000 0.113 0.000 1.323 248 F HN 0.406 nan 8.300 nan 0.000 0.451 249 P HA 0.113 nan 4.420 nan 0.000 0.267 249 P C 0.380 177.722 177.300 0.071 0.000 1.205 249 P CA -0.138 63.003 63.100 0.068 0.000 0.765 249 P CB 0.906 32.686 31.700 0.134 0.000 0.828 250 c N 1.578 120.136 118.600 -0.070 0.000 2.413 250 c HA -0.090 4.462 4.570 -0.029 0.000 0.292 250 c C 2.849 177.023 174.090 0.141 0.000 1.435 250 c CA 1.450 57.773 56.329 -0.011 0.000 1.791 250 c CB -1.877 40.611 42.510 -0.038 0.000 1.784 250 c HN 0.650 nan 8.230 nan 0.000 0.548 251 S N 0.408 116.191 115.700 0.137 0.000 2.406 251 S HA 0.135 4.587 4.470 -0.029 0.000 0.228 251 S C 1.125 175.829 174.600 0.174 0.000 1.020 251 S CA 0.814 59.094 58.200 0.133 0.000 0.965 251 S CB -0.200 63.060 63.200 0.101 0.000 0.798 251 S HN 0.620 nan 8.310 nan 0.000 0.488 252 A N 1.104 124.078 122.820 0.256 0.000 2.445 252 A HA 0.461 4.764 4.320 -0.029 0.000 0.242 252 A C 0.180 177.876 177.584 0.187 0.000 1.075 252 A CA -0.001 52.168 52.037 0.220 0.000 0.777 252 A CB 0.102 19.265 19.000 0.272 0.000 1.013 252 A HN 0.364 nan 8.150 nan 0.000 0.493 253 T N 3.580 118.196 114.554 0.105 0.000 2.738 253 T HA 0.421 4.754 4.350 -0.029 0.000 0.298 253 T C 0.102 174.812 174.700 0.017 0.000 0.962 253 T CA 0.031 62.175 62.100 0.072 0.000 0.972 253 T CB -0.162 68.736 68.868 0.050 0.000 0.928 253 T HN 0.420 nan 8.240 nan 0.000 0.474 254 L N 6.070 127.294 121.223 0.002 0.000 2.397 254 L HA 0.352 4.675 4.340 -0.029 0.000 0.271 254 L C -1.657 175.187 176.870 -0.045 0.000 1.148 254 L CA -2.052 52.739 54.840 -0.081 0.000 0.825 254 L CB 0.284 42.290 42.059 -0.089 0.000 1.117 254 L HN 0.352 nan 8.230 nan 0.000 0.456 255 P HA 0.118 nan 4.420 nan 0.000 0.274 255 P C -0.571 176.781 177.300 0.087 0.000 1.246 255 P CA -0.583 62.500 63.100 -0.028 0.000 0.795 255 P CB 0.720 32.361 31.700 -0.098 0.000 1.006 256 S N 0.259 115.993 115.700 0.055 0.000 2.634 256 S HA 0.516 4.969 4.470 -0.029 0.000 0.261 256 S C -0.681 174.019 174.600 0.166 0.000 1.271 256 S CA -0.407 57.827 58.200 0.056 0.000 0.985 256 S CB 0.165 63.348 63.200 -0.027 0.000 0.968 256 S HN 0.416 nan 8.310 nan 0.000 0.568 257 F N 0.487 120.412 119.950 -0.042 0.000 2.579 257 F HA 0.451 4.961 4.527 -0.027 0.000 0.325 257 F C -0.587 175.239 175.800 0.043 0.000 1.162 257 F CA -0.284 57.703 58.000 -0.021 0.000 0.946 257 F CB 1.686 40.549 39.000 -0.229 0.000 1.211 257 F HN 0.661 nan 8.300 nan 0.000 0.447 258 T N 7.213 121.501 114.554 -0.444 0.000 2.799 258 T HA 0.529 4.862 4.350 -0.029 0.000 0.286 258 T C -0.905 173.651 174.700 -0.240 0.000 0.973 258 T CA -0.172 61.760 62.100 -0.281 0.000 1.035 258 T CB 0.547 69.313 68.868 -0.170 0.000 0.932 258 T HN 0.416 nan 8.240 nan 0.000 0.469 259 F N -0.132 119.823 119.950 0.007 0.000 2.563 259 F HA 0.846 5.359 4.527 -0.023 0.000 0.316 259 F C 0.183 176.090 175.800 0.177 0.000 1.076 259 F CA -1.560 56.542 58.000 0.171 0.000 0.921 259 F CB 1.007 40.233 39.000 0.377 0.000 1.209 259 F HN 0.603 nan 8.300 nan 0.000 0.462 260 G N 1.235 110.329 108.800 0.490 0.000 2.356 260 G HA2 0.547 4.490 3.960 -0.029 0.000 0.298 260 G HA3 0.547 4.490 3.960 -0.029 0.000 0.298 260 G C -1.646 173.402 174.900 0.246 0.000 1.145 260 G CA -0.841 44.456 45.100 0.329 0.000 0.850 260 G HN 0.692 nan 8.290 nan 0.000 0.487 261 V N 3.126 123.070 119.914 0.049 0.000 2.349 261 V HA 0.622 4.725 4.120 -0.029 0.000 0.284 261 V C 1.201 177.332 176.094 0.061 0.000 1.014 261 V CA 0.398 62.753 62.300 0.092 0.000 0.826 261 V CB 0.249 31.990 31.823 -0.136 0.000 1.009 261 V HN 1.471 nan 8.190 nan 0.000 0.431 262 G N 5.212 114.091 108.800 0.132 0.000 2.684 262 G HA2 -0.376 3.567 3.960 -0.029 0.000 0.332 262 G HA3 -0.376 3.567 3.960 -0.029 0.000 0.332 262 G C 1.281 176.187 174.900 0.010 0.000 1.306 262 G CA 1.119 46.268 45.100 0.080 0.000 1.002 262 G HN 1.385 nan 8.290 nan 0.000 0.545 263 S N 0.447 116.127 115.700 -0.032 0.000 2.527 263 S HA 0.588 5.041 4.470 -0.029 0.000 0.222 263 S C 1.208 175.717 174.600 -0.152 0.000 0.985 263 S CA 1.266 59.408 58.200 -0.096 0.000 0.921 263 S CB -0.052 63.106 63.200 -0.071 0.000 0.772 263 S HN 1.922 nan 8.310 nan 0.000 0.529 264 A N 1.929 124.672 122.820 -0.130 0.000 2.257 264 A HA 0.783 5.085 4.320 -0.029 0.000 0.289 264 A C 0.128 177.573 177.584 -0.232 0.000 1.095 264 A CA -0.838 51.098 52.037 -0.168 0.000 0.836 264 A CB 0.647 19.567 19.000 -0.134 0.000 1.111 264 A HN 0.345 nan 8.150 nan 0.000 0.497 265 R N 0.332 120.672 120.500 -0.266 0.000 2.628 265 R HA 0.482 4.805 4.340 -0.029 0.000 0.288 265 R C -1.565 174.504 176.300 -0.385 0.000 0.980 265 R CA -0.577 55.328 56.100 -0.325 0.000 0.891 265 R CB 1.450 31.565 30.300 -0.307 0.000 1.188 265 R HN 0.557 nan 8.270 nan 0.000 0.450 266 I N 3.220 123.410 120.570 -0.633 0.000 2.362 266 I HA 0.292 4.444 4.170 -0.029 0.000 0.289 266 I C 0.151 175.937 176.117 -0.552 0.000 0.994 266 I CA -0.950 59.957 61.300 -0.655 0.000 1.158 266 I CB 1.813 39.221 38.000 -0.988 0.000 1.315 266 I HN 0.186 nan 8.210 nan 0.000 0.451 267 V N 7.123 126.856 119.914 -0.301 0.000 2.364 267 V HA 0.351 4.454 4.120 -0.029 0.000 0.272 267 V C 0.498 176.505 176.094 -0.145 0.000 1.036 267 V CA -0.632 61.552 62.300 -0.193 0.000 0.880 267 V CB 1.088 32.812 31.823 -0.166 0.000 0.991 267 V HN 0.421 nan 8.190 nan 0.000 0.460 268 I N 7.546 128.097 120.570 -0.033 0.000 2.494 268 I HA 0.211 4.364 4.170 -0.029 0.000 0.289 268 I C -2.139 173.853 176.117 -0.208 0.000 1.106 268 I CA -1.392 59.874 61.300 -0.057 0.000 1.369 268 I CB 0.329 38.429 38.000 0.166 0.000 1.410 268 I HN 0.373 nan 8.210 nan 0.000 0.523 269 P HA 0.050 nan 4.420 nan 0.000 0.272 269 P C 0.992 178.158 177.300 -0.224 0.000 1.230 269 P CA -0.040 62.821 63.100 -0.399 0.000 0.788 269 P CB 0.818 32.086 31.700 -0.720 0.000 0.949 270 G N 0.678 109.422 108.800 -0.094 0.000 2.464 270 G HA2 -0.170 3.773 3.960 -0.029 0.000 0.217 270 G HA3 -0.170 3.773 3.960 -0.029 0.000 0.217 270 G C 0.960 175.897 174.900 0.062 0.000 1.138 270 G CA 0.327 45.428 45.100 0.001 0.000 0.793 270 G HN 0.381 nan 8.290 nan 0.000 0.539 271 D N 0.000 120.434 120.400 0.057 0.000 2.218 271 D HA -0.086 4.537 4.640 -0.029 0.000 0.204 271 D C 1.848 178.315 176.300 0.279 0.000 0.976 271 D CA 0.587 54.703 54.000 0.193 0.000 0.853 271 D CB -0.133 40.779 40.800 0.186 0.000 0.939 271 D HN 0.314 nan 8.370 nan 0.000 0.481 272 Y N 0.386 120.596 120.300 -0.150 0.000 2.352 272 Y HA 0.007 4.546 4.550 -0.018 0.000 0.292 272 Y C 2.275 178.248 175.900 0.122 0.000 1.136 272 Y CA 0.012 58.039 58.100 -0.121 0.000 1.227 272 Y CB -0.532 37.837 38.460 -0.152 0.000 0.991 272 Y HN 0.041 nan 8.280 nan 0.000 0.545 273 I N -0.769 119.959 120.570 0.263 0.000 3.226 273 I HA -0.073 4.080 4.170 -0.029 0.000 0.277 273 I C 0.450 176.800 176.117 0.389 0.000 1.243 273 I CA 0.263 61.688 61.300 0.209 0.000 1.459 273 I CB -0.019 37.961 38.000 -0.034 0.000 1.093 273 I HN -0.113 nan 8.210 nan 0.000 0.453 274 D N 0.972 121.642 120.400 0.449 0.000 2.346 274 D HA -0.117 4.506 4.640 -0.029 0.000 0.267 274 D C 0.824 177.446 176.300 0.536 0.000 1.320 274 D CA 0.312 54.705 54.000 0.655 0.000 0.951 274 D CB 0.350 41.502 40.800 0.587 0.000 1.079 274 D HN 0.087 nan 8.370 nan 0.000 0.509 275 F N 3.195 123.404 119.950 0.431 0.000 2.234 275 F HA 0.202 4.711 4.527 -0.030 0.000 0.296 275 F C 1.329 177.307 175.800 0.296 0.000 1.089 275 F CA 1.524 59.734 58.000 0.351 0.000 1.343 275 F CB 0.118 39.346 39.000 0.380 0.000 1.040 275 F HN 0.504 nan 8.300 nan 0.000 0.498 276 G N -0.733 108.188 108.800 0.200 0.000 2.353 276 G HA2 0.189 4.132 3.960 -0.029 0.000 0.308 276 G HA3 0.189 4.132 3.960 -0.029 0.000 0.308 276 G C -3.116 171.829 174.900 0.074 0.000 1.418 276 G CA -0.918 44.209 45.100 0.045 0.000 0.966 276 G HN -0.078 nan 8.290 nan 0.000 0.638 277 P HA 0.377 nan 4.420 nan 0.000 0.273 277 P C 0.768 178.076 177.300 0.014 0.000 1.250 277 P CA -0.426 62.664 63.100 -0.016 0.000 0.793 277 P CB 1.188 32.870 31.700 -0.030 0.000 1.011 278 I N -0.862 119.707 120.570 -0.003 0.000 2.617 278 I HA -0.046 4.107 4.170 -0.029 0.000 0.256 278 I C 1.158 177.259 176.117 -0.026 0.000 1.167 278 I CA 1.673 62.971 61.300 -0.003 0.000 1.469 278 I CB 0.133 38.131 38.000 -0.003 0.000 1.098 278 I HN 0.283 nan 8.210 nan 0.000 0.436 279 S N -1.347 114.339 115.700 -0.024 0.000 2.535 279 S HA 0.277 4.730 4.470 -0.029 0.000 0.272 279 S C -0.412 174.173 174.600 -0.026 0.000 1.149 279 S CA -0.711 57.473 58.200 -0.026 0.000 0.888 279 S CB 1.093 64.277 63.200 -0.027 0.000 1.110 279 S HN 0.030 nan 8.310 nan 0.000 0.463 280 T N 2.567 117.105 114.554 -0.027 0.000 2.849 280 T HA 0.384 4.717 4.350 -0.029 0.000 0.289 280 T C 1.110 175.795 174.700 -0.025 0.000 1.010 280 T CA 1.456 63.538 62.100 -0.029 0.000 1.161 280 T CB -0.080 68.770 68.868 -0.030 0.000 0.989 280 T HN 1.526 nan 8.240 nan 0.000 0.523 281 G N 2.987 111.772 108.800 -0.025 0.000 2.255 281 G HA2 -0.163 3.780 3.960 -0.029 0.000 0.239 281 G HA3 -0.163 3.780 3.960 -0.029 0.000 0.239 281 G C 0.208 175.096 174.900 -0.020 0.000 1.083 281 G CA -0.236 44.852 45.100 -0.021 0.000 0.826 281 G HN 1.046 nan 8.290 nan 0.000 0.493 282 S N -2.026 113.630 115.700 -0.072 0.000 4.095 282 S HA -0.181 4.271 4.470 -0.029 0.000 0.686 282 S C 0.833 175.318 174.600 -0.191 0.000 1.195 282 S CA 0.828 58.951 58.200 -0.128 0.000 0.913 282 S CB -0.151 63.005 63.200 -0.072 0.000 1.471 282 S HN 1.425 nan 8.310 nan 0.000 0.343 283 c N 3.917 122.268 118.600 -0.415 0.000 2.507 283 c HA 0.644 5.197 4.570 -0.029 0.000 0.319 283 c C 0.018 173.878 174.090 -0.384 0.000 1.208 283 c CA -0.732 55.300 56.329 -0.494 0.000 1.619 283 c CB 0.797 42.773 42.510 -0.890 0.000 2.230 283 c HN 0.776 nan 8.230 nan 0.000 0.492 284 F N 2.373 122.257 119.950 -0.111 0.000 2.420 284 F HA 0.527 5.037 4.527 -0.027 0.000 0.352 284 F C 0.864 176.900 175.800 0.395 0.000 1.108 284 F CA 0.081 58.149 58.000 0.113 0.000 1.162 284 F CB 0.637 39.721 39.000 0.141 0.000 1.118 284 F HN 0.713 nan 8.300 nan 0.000 0.510 285 G N 3.307 111.997 108.800 -0.185 0.000 2.442 285 G HA2 0.367 4.310 3.960 -0.029 0.000 0.249 285 G HA3 0.367 4.310 3.960 -0.029 0.000 0.249 285 G C 0.779 175.664 174.900 -0.025 0.000 1.263 285 G CA -0.192 45.005 45.100 0.161 0.000 0.846 285 G HN 1.045 nan 8.290 nan 0.000 0.555 286 G N 0.630 109.572 108.800 0.237 0.000 3.042 286 G HA2 0.253 4.195 3.960 -0.029 0.000 0.212 286 G HA3 0.253 4.195 3.960 -0.029 0.000 0.212 286 G C 0.437 175.237 174.900 -0.166 0.000 1.166 286 G CA -0.143 44.988 45.100 0.051 0.000 0.767 286 G HN 0.528 nan 8.290 nan 0.000 0.546 287 I N 1.176 121.676 120.570 -0.116 0.000 2.410 287 I HA 0.360 4.513 4.170 -0.029 0.000 0.286 287 I C -0.955 175.116 176.117 -0.075 0.000 1.009 287 I CA -0.591 60.533 61.300 -0.293 0.000 1.111 287 I CB 1.799 39.409 38.000 -0.650 0.000 1.262 287 I HN -0.040 nan 8.210 nan 0.000 0.443 288 Q N 3.583 123.248 119.800 -0.225 0.000 2.456 288 Q HA 0.444 4.767 4.340 -0.029 0.000 0.283 288 Q C -0.516 175.507 176.000 0.039 0.000 1.084 288 Q CA -0.716 55.054 55.803 -0.055 0.000 0.801 288 Q CB 2.465 31.124 28.738 -0.131 0.000 1.434 288 Q HN 0.597 nan 8.270 nan 0.000 0.419 295 A N 2.322 125.153 122.820 0.020 0.000 1.884 295 A HA 0.192 4.495 4.320 -0.029 0.000 0.219 295 A C 2.325 179.908 177.584 -0.001 0.000 1.197 295 A CA 2.424 54.467 52.037 0.011 0.000 0.637 295 A CB -1.832 17.184 19.000 0.027 0.000 0.827 295 A HN 1.200 nan 8.150 nan 0.000 0.450 296 G N -0.378 108.422 108.800 -0.000 0.000 2.469 296 G HA2 -0.237 3.705 3.960 -0.029 0.000 0.219 296 G HA3 -0.237 3.705 3.960 -0.029 0.000 0.219 296 G C 1.518 176.391 174.900 -0.044 0.000 1.150 296 G CA 1.332 46.422 45.100 -0.016 0.000 0.763 296 G HN 0.515 nan 8.290 nan 0.000 0.561 297 I N 0.105 120.625 120.570 -0.084 0.000 2.480 297 I HA 0.162 4.314 4.170 -0.029 0.000 0.251 297 I C 2.332 178.403 176.117 -0.078 0.000 1.124 297 I CA 0.953 62.179 61.300 -0.124 0.000 1.444 297 I CB 0.093 37.942 38.000 -0.252 0.000 1.098 297 I HN 0.385 nan 8.210 nan 0.000 0.428 298 G N 1.422 110.186 108.800 -0.061 0.000 2.195 298 G HA2 -0.261 3.682 3.960 -0.029 0.000 0.246 298 G HA3 -0.261 3.682 3.960 -0.029 0.000 0.246 298 G C 0.191 175.067 174.900 -0.040 0.000 0.984 298 G CA 0.241 45.320 45.100 -0.034 0.000 0.633 298 G HN 0.358 nan 8.290 nan 0.000 0.525 299 I N -0.032 120.494 120.570 -0.072 0.000 2.913 299 I HA 0.435 4.588 4.170 -0.029 0.000 0.302 299 I C -1.070 174.985 176.117 -0.102 0.000 1.246 299 I CA -1.197 60.060 61.300 -0.071 0.000 1.010 299 I CB 1.687 39.641 38.000 -0.077 0.000 1.259 299 I HN 0.103 nan 8.210 nan 0.000 0.434 300 N N 6.050 124.687 118.700 -0.105 0.000 2.497 300 N HA 0.462 5.184 4.740 -0.029 0.000 0.271 300 N C -1.233 174.188 175.510 -0.148 0.000 1.142 300 N CA -0.076 52.877 53.050 -0.162 0.000 0.965 300 N CB 0.978 39.330 38.487 -0.226 0.000 1.077 300 N HN 0.312 nan 8.380 nan 0.000 0.462 301 I N 2.536 123.025 120.570 -0.135 0.000 2.410 301 I HA 0.227 4.379 4.170 -0.029 0.000 0.286 301 I C -0.744 175.313 176.117 -0.101 0.000 1.009 301 I CA -0.612 60.673 61.300 -0.025 0.000 1.111 301 I CB 0.999 39.040 38.000 0.069 0.000 1.262 301 I HN 0.401 nan 8.210 nan 0.000 0.443 302 F N 5.158 125.184 119.950 0.127 0.000 2.600 302 F HA 0.307 4.815 4.527 -0.031 0.000 0.345 302 F C 1.360 177.246 175.800 0.144 0.000 1.271 302 F CA -0.048 58.014 58.000 0.102 0.000 1.138 302 F CB 0.045 39.178 39.000 0.223 0.000 1.449 302 F HN 0.498 nan 8.300 nan 0.000 0.645 303 G N 1.642 110.568 108.800 0.209 0.000 2.553 303 G HA2 -0.005 3.937 3.960 -0.029 0.000 0.278 303 G HA3 -0.005 3.937 3.960 -0.029 0.000 0.278 303 G C 0.697 175.720 174.900 0.205 0.000 1.349 303 G CA -0.445 44.776 45.100 0.201 0.000 1.037 303 G HN 0.412 nan 8.290 nan 0.000 0.508 304 D N -1.114 119.413 120.400 0.212 0.000 2.178 304 D HA -0.120 4.503 4.640 -0.029 0.000 0.201 304 D C 2.713 179.151 176.300 0.231 0.000 0.980 304 D CA 0.538 54.679 54.000 0.236 0.000 0.842 304 D CB -0.178 40.839 40.800 0.362 0.000 0.948 304 D HN 0.068 nan 8.370 nan 0.000 0.472 305 V N 1.249 121.286 119.914 0.206 0.000 2.380 305 V HA -0.278 3.825 4.120 -0.029 0.000 0.251 305 V C 2.415 178.664 176.094 0.258 0.000 1.063 305 V CA 1.929 64.360 62.300 0.218 0.000 1.055 305 V CB -0.661 31.246 31.823 0.140 0.000 0.657 305 V HN 0.204 nan 8.190 nan 0.000 0.455 306 A N -0.495 122.469 122.820 0.241 0.000 1.843 306 A HA 0.000 4.303 4.320 -0.029 0.000 0.213 306 A C 2.137 179.951 177.584 0.384 0.000 1.202 306 A CA 1.270 53.508 52.037 0.335 0.000 0.607 306 A CB -0.445 18.715 19.000 0.268 0.000 0.847 306 A HN 0.451 nan 8.150 nan 0.000 0.445 307 L N 0.266 121.665 121.223 0.292 0.000 2.217 307 L HA -0.146 4.177 4.340 -0.029 0.000 0.211 307 L C 2.455 179.426 176.870 0.167 0.000 1.107 307 L CA 1.577 56.557 54.840 0.234 0.000 0.783 307 L CB -0.436 41.705 42.059 0.136 0.000 0.919 307 L HN 0.586 nan 8.230 nan 0.000 0.442 308 K N 0.655 121.155 120.400 0.168 0.000 2.442 308 K HA -0.038 4.264 4.320 -0.029 0.000 0.198 308 K C 1.639 178.407 176.600 0.280 0.000 1.042 308 K CA 1.086 57.451 56.287 0.130 0.000 0.958 308 K CB -0.120 32.424 32.500 0.074 0.000 0.766 308 K HN 0.181 nan 8.250 nan 0.000 0.474 309 A N 0.909 123.965 122.820 0.394 0.000 2.251 309 A HA 0.376 4.679 4.320 -0.029 0.000 0.209 309 A C 0.910 178.622 177.584 0.214 0.000 1.187 309 A CA 0.300 52.551 52.037 0.358 0.000 0.823 309 A CB -0.090 19.064 19.000 0.258 0.000 0.846 309 A HN 0.481 nan 8.150 nan 0.000 0.486 310 A N -1.220 121.726 122.820 0.211 0.000 2.346 310 A HA 0.704 5.007 4.320 -0.029 0.000 0.313 310 A C -0.893 176.741 177.584 0.084 0.000 1.140 310 A CA -0.615 51.517 52.037 0.157 0.000 0.826 310 A CB 0.585 19.744 19.000 0.265 0.000 1.332 310 A HN 0.445 nan 8.150 nan 0.000 0.457 311 F N 1.268 121.144 119.950 -0.124 0.000 2.410 311 F HA 0.588 5.097 4.527 -0.030 0.000 0.349 311 F C -0.642 174.886 175.800 -0.454 0.000 1.117 311 F CA -0.310 57.540 58.000 -0.251 0.000 1.104 311 F CB 1.281 40.148 39.000 -0.223 0.000 1.122 311 F HN 0.257 nan 8.300 nan 0.000 0.483 312 V N 6.826 126.058 119.914 -1.138 0.000 2.577 312 V HA 0.423 4.526 4.120 -0.029 0.000 0.303 312 V C -0.852 174.440 176.094 -1.337 0.000 1.042 312 V CA -0.935 60.629 62.300 -1.227 0.000 0.872 312 V CB 1.588 32.692 31.823 -1.198 0.000 0.998 312 V HN 0.540 nan 8.190 nan 0.000 0.423 313 V N 5.053 124.220 119.914 -1.244 0.000 2.370 313 V HA 0.462 4.565 4.120 -0.029 0.000 0.283 313 V C -0.616 174.830 176.094 -1.080 0.000 1.023 313 V CA -0.348 61.390 62.300 -0.937 0.000 0.857 313 V CB 1.344 32.849 31.823 -0.531 0.000 0.985 313 V HN 0.710 nan 8.190 nan 0.000 0.443 314 F N 3.647 122.920 119.950 -1.129 0.000 2.406 314 F HA 0.321 4.832 4.527 -0.028 0.000 0.358 314 F C 0.823 176.263 175.800 -0.600 0.000 1.161 314 F CA -0.501 56.672 58.000 -1.379 0.000 1.185 314 F CB 0.220 37.624 39.000 -2.660 0.000 1.421 314 F HN 0.479 nan 8.300 nan 0.000 0.576 315 N N 2.255 120.964 118.700 0.016 0.000 2.421 315 N HA 0.138 4.861 4.740 -0.029 0.000 0.260 315 N C 0.842 176.678 175.510 0.544 0.000 1.173 315 N CA -0.070 53.131 53.050 0.252 0.000 0.960 315 N CB 0.833 39.403 38.487 0.138 0.000 1.273 315 N HN 0.643 nan 8.380 nan 0.000 0.497 316 G N 2.035 111.251 108.800 0.692 0.000 3.440 316 G HA2 0.357 4.300 3.960 -0.029 0.000 0.263 316 G HA3 0.357 4.300 3.960 -0.029 0.000 0.263 316 G C 0.569 175.679 174.900 0.350 0.000 1.236 316 G CA -0.002 45.535 45.100 0.728 0.000 0.927 316 G HN 0.761 nan 8.290 nan 0.000 0.530 317 A N -0.245 122.734 122.820 0.266 0.000 2.387 317 A HA 0.385 4.688 4.320 -0.029 0.000 0.251 317 A C 1.587 179.243 177.584 0.120 0.000 1.113 317 A CA 0.364 52.488 52.037 0.144 0.000 0.794 317 A CB -0.033 19.022 19.000 0.092 0.000 1.069 317 A HN 0.193 nan 8.150 nan 0.000 0.506 318 T N 1.926 116.521 114.554 0.068 0.000 3.736 318 T HA 0.178 4.511 4.350 -0.029 0.000 0.263 318 T C -2.064 172.658 174.700 0.037 0.000 1.195 318 T CA 0.912 63.038 62.100 0.043 0.000 0.986 318 T CB -1.488 67.393 68.868 0.021 0.000 0.990 318 T HN 0.599 nan 8.240 nan 0.000 0.582 319 P HA 0.549 nan 4.420 nan 0.000 0.350 319 P C -1.285 176.158 177.300 0.239 0.000 1.336 319 P CA -0.655 62.586 63.100 0.235 0.000 1.382 319 P CB 2.220 34.074 31.700 0.258 0.000 2.471 320 T N -1.427 113.324 114.554 0.327 0.000 2.896 320 T HA 0.717 5.050 4.350 -0.029 0.000 0.297 320 T C -1.111 173.785 174.700 0.326 0.000 1.108 320 T CA -0.802 61.465 62.100 0.279 0.000 1.004 320 T CB 1.268 70.247 68.868 0.185 0.000 1.159 320 T HN 0.289 nan 8.240 nan 0.000 0.499 321 L N 1.394 122.731 121.223 0.191 0.000 2.317 321 L HA 0.802 5.124 4.340 -0.029 0.000 0.281 321 L C 0.217 176.933 176.870 -0.258 0.000 1.024 321 L CA -0.123 54.613 54.840 -0.173 0.000 0.810 321 L CB 1.316 43.219 42.059 -0.261 0.000 1.240 321 L HN 1.100 nan 8.230 nan 0.000 0.427 322 G N 3.705 112.135 108.800 -0.616 0.000 2.417 322 G HA2 0.574 4.517 3.960 -0.029 0.000 0.320 322 G HA3 0.574 4.517 3.960 -0.029 0.000 0.320 322 G C -1.482 172.843 174.900 -0.957 0.000 1.204 322 G CA -0.227 44.352 45.100 -0.869 0.000 0.923 322 G HN 0.336 nan 8.290 nan 0.000 0.466 323 F N 1.160 120.745 119.950 -0.608 0.000 2.495 323 F HA 0.721 5.231 4.527 -0.029 0.000 0.327 323 F C 0.494 176.070 175.800 -0.374 0.000 1.103 323 F CA -0.599 57.125 58.000 -0.461 0.000 0.949 323 F CB 2.703 41.491 39.000 -0.354 0.000 1.142 323 F HN 0.648 nan 8.300 nan 0.000 0.457 324 A N 1.580 124.324 122.820 -0.127 0.000 2.401 324 A HA 0.726 5.029 4.320 -0.029 0.000 0.310 324 A C -0.575 177.023 177.584 0.025 0.000 1.075 324 A CA -0.748 51.239 52.037 -0.083 0.000 0.746 324 A CB 0.938 19.800 19.000 -0.230 0.000 1.277 324 A HN 0.640 nan 8.150 nan 0.000 0.425 325 S N 0.949 116.658 115.700 0.015 0.000 2.563 325 S HA 0.355 4.807 4.470 -0.029 0.000 0.284 325 S C 0.292 174.936 174.600 0.073 0.000 1.331 325 S CA 0.190 58.403 58.200 0.022 0.000 1.047 325 S CB 0.223 63.407 63.200 -0.028 0.000 0.859 325 S HN 0.770 nan 8.310 nan 0.000 0.514 326 K N 0.000 120.438 120.400 0.063 0.000 2.780 326 K HA 0.000 4.303 4.320 -0.029 0.000 0.191 326 K CA 0.000 56.327 56.287 0.066 0.000 0.838 326 K CB 0.000 32.567 32.500 0.112 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543