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 1u9n_1_A DATA FIRST_RESID 22 DATA SEQUENCE GDDRELAILA TAENLLEDRP LADISVDDLA KGAGISRPTF YFYFPSKEAV DATA SEQUENCE LLTLLDRVVN QADXALQTLA ENPADTDREN XWRTGINVFF ETFGSHKAVT DATA SEQUENCE RAGQAARATS VEVAELWSTF XQKWIAYTAA VIDAERDRGA APRTLPAHEL DATA SEQUENCE ATALNLXNER TLFASFAGEQ PSVPEARVLD TLVHIWVTSI YGEN 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 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 22 G C 0.000 174.907 174.900 0.011 0.000 0.946 22 G CA 0.000 45.155 45.100 0.091 0.000 0.502 23 D N 1.518 121.907 120.400 -0.018 0.000 2.104 23 D HA -0.110 4.530 4.640 -0.000 0.000 0.194 23 D C 1.682 177.934 176.300 -0.080 0.000 0.994 23 D CA 1.511 55.486 54.000 -0.043 0.000 0.830 23 D CB 0.121 40.904 40.800 -0.028 0.000 0.959 23 D HN 0.300 nan 8.370 nan 0.000 0.452 24 D N 0.615 120.972 120.400 -0.071 0.000 2.126 24 D HA -0.164 4.476 4.640 -0.000 0.000 0.190 24 D C 2.193 178.415 176.300 -0.130 0.000 1.001 24 D CA 1.200 55.154 54.000 -0.077 0.000 0.841 24 D CB -0.191 40.576 40.800 -0.054 0.000 0.949 24 D HN 0.114 nan 8.370 nan 0.000 0.446 25 R N 0.031 120.405 120.500 -0.211 0.000 2.115 25 R HA -0.037 4.303 4.340 -0.000 0.000 0.230 25 R C 2.185 178.193 176.300 -0.487 0.000 1.111 25 R CA 0.980 56.870 56.100 -0.350 0.000 0.976 25 R CB -0.065 29.966 30.300 -0.447 0.000 0.870 25 R HN 0.303 nan 8.270 nan 0.000 0.445 26 E N 0.814 120.708 120.200 -0.510 0.000 2.072 26 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 26 E C 1.757 178.329 176.600 -0.046 0.000 0.982 26 E CA 0.793 57.023 56.400 -0.284 0.000 0.803 26 E CB 0.080 29.681 29.700 -0.165 0.000 0.755 26 E HN 0.253 nan 8.360 nan 0.000 0.453 27 L N 0.398 121.580 121.223 -0.068 0.000 2.141 27 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 27 L C 2.587 179.431 176.870 -0.042 0.000 1.094 27 L CA 0.918 55.738 54.840 -0.033 0.000 0.763 27 L CB -0.353 41.683 42.059 -0.038 0.000 0.908 27 L HN 0.216 nan 8.230 nan 0.000 0.437 28 A N -0.058 122.721 122.820 -0.068 0.000 1.969 28 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 28 A C 2.173 179.734 177.584 -0.039 0.000 1.169 28 A CA 1.072 53.076 52.037 -0.054 0.000 0.635 28 A CB -0.345 18.617 19.000 -0.064 0.000 0.810 28 A HN 0.252 nan 8.150 nan 0.000 0.445 29 I N -0.151 120.396 120.570 -0.038 0.000 2.286 29 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 29 I C 2.408 178.492 176.117 -0.056 0.000 1.104 29 I CA 1.062 62.359 61.300 -0.005 0.000 1.397 29 I CB -1.143 36.885 38.000 0.047 0.000 1.072 29 I HN 0.303 nan 8.210 nan 0.000 0.417 30 L N 0.638 121.826 121.223 -0.058 0.000 2.017 30 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 30 L C 2.847 179.680 176.870 -0.062 0.000 1.073 30 L CA 1.464 56.255 54.840 -0.082 0.000 0.745 30 L CB -0.791 41.248 42.059 -0.034 0.000 0.894 30 L HN 0.157 nan 8.230 nan 0.000 0.432 31 A N -0.378 122.417 122.820 -0.042 0.000 1.902 31 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 31 A C 2.372 179.937 177.584 -0.032 0.000 1.181 31 A CA 2.399 54.416 52.037 -0.033 0.000 0.623 31 A CB -1.005 17.979 19.000 -0.028 0.000 0.818 31 A HN 0.396 nan 8.150 nan 0.000 0.443 32 T N 0.355 114.890 114.554 -0.031 0.000 2.684 32 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 32 T C 2.233 176.913 174.700 -0.033 0.000 1.036 32 T CA 1.857 63.942 62.100 -0.026 0.000 1.148 32 T CB -0.527 68.332 68.868 -0.015 0.000 0.863 32 T HN 0.622 nan 8.240 nan 0.000 0.436 33 A N 1.201 123.994 122.820 -0.046 0.000 1.877 33 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 33 A C 2.202 179.759 177.584 -0.045 0.000 1.186 33 A CA 2.062 54.067 52.037 -0.055 0.000 0.620 33 A CB -0.704 18.244 19.000 -0.087 0.000 0.822 33 A HN 0.630 nan 8.150 nan 0.000 0.443 34 E N 0.001 120.175 120.200 -0.044 0.000 2.110 34 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 34 E C 1.828 178.416 176.600 -0.020 0.000 0.988 34 E CA 1.436 57.819 56.400 -0.028 0.000 0.804 34 E CB -0.243 29.444 29.700 -0.022 0.000 0.745 34 E HN 0.801 nan 8.360 nan 0.000 0.458 35 N N 0.012 118.698 118.700 -0.023 0.000 2.058 35 N HA -0.156 4.584 4.740 -0.000 0.000 0.191 35 N C 2.011 177.507 175.510 -0.023 0.000 1.037 35 N CA 1.235 54.271 53.050 -0.022 0.000 0.848 35 N CB -0.096 38.378 38.487 -0.022 0.000 1.021 35 N HN 0.123 nan 8.380 nan 0.000 0.422 36 L N 1.092 122.300 121.223 -0.025 0.000 2.042 36 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 36 L C 2.098 178.955 176.870 -0.022 0.000 1.076 36 L CA 0.889 55.715 54.840 -0.024 0.000 0.749 36 L CB -0.522 41.520 42.059 -0.029 0.000 0.893 36 L HN 0.254 nan 8.230 nan 0.000 0.432 37 L N -0.104 121.106 121.223 -0.021 0.000 2.447 37 L HA -0.214 4.126 4.340 -0.000 0.000 0.225 37 L C 2.354 179.216 176.870 -0.013 0.000 1.148 37 L CA 0.560 55.392 54.840 -0.015 0.000 0.808 37 L CB -0.321 41.730 42.059 -0.012 0.000 0.928 37 L HN 0.287 nan 8.230 nan 0.000 0.448 38 E N -0.028 120.161 120.200 -0.018 0.000 2.216 38 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 38 E C 1.442 178.030 176.600 -0.020 0.000 0.988 38 E CA 0.979 57.365 56.400 -0.022 0.000 0.834 38 E CB 0.206 29.890 29.700 -0.027 0.000 0.772 38 E HN 0.413 nan 8.360 nan 0.000 0.479 39 D N -0.402 119.988 120.400 -0.017 0.000 2.422 39 D HA 0.055 4.695 4.640 -0.000 0.000 0.218 39 D C 0.501 176.795 176.300 -0.011 0.000 1.047 39 D CA 0.319 54.310 54.000 -0.015 0.000 0.885 39 D CB 0.537 41.328 40.800 -0.015 0.000 1.035 39 D HN 0.115 nan 8.370 nan 0.000 0.502 40 R N 0.612 121.106 120.500 -0.010 0.000 2.752 40 R HA 0.427 4.767 4.340 -0.000 0.000 0.271 40 R C -3.249 173.049 176.300 -0.004 0.000 1.026 40 R CA -1.518 54.578 56.100 -0.006 0.000 0.901 40 R CB 0.227 30.522 30.300 -0.009 0.000 1.243 40 R HN -0.266 nan 8.270 nan 0.000 0.463 41 P HA 0.049 nan 4.420 nan 0.000 0.274 41 P C 0.877 178.175 177.300 -0.003 0.000 1.237 41 P CA -0.599 62.504 63.100 0.005 0.000 0.793 41 P CB 0.883 32.590 31.700 0.010 0.000 0.977 42 L N 3.024 124.246 121.223 -0.002 0.000 2.043 42 L HA -0.231 4.108 4.340 -0.000 0.000 0.212 42 L C 2.515 179.378 176.870 -0.012 0.000 1.075 42 L CA 2.608 57.441 54.840 -0.010 0.000 0.752 42 L CB -1.710 40.346 42.059 -0.005 0.000 0.891 42 L HN 0.521 nan 8.230 nan 0.000 0.432 43 A N -1.217 121.600 122.820 -0.004 0.000 2.032 43 A HA -0.235 4.085 4.320 -0.000 0.000 0.221 43 A C 1.670 179.248 177.584 -0.010 0.000 1.165 43 A CA 2.044 54.078 52.037 -0.004 0.000 0.645 43 A CB -0.723 18.278 19.000 0.002 0.000 0.807 43 A HN 0.570 nan 8.150 nan 0.000 0.453 44 D N -0.932 119.461 120.400 -0.011 0.000 2.325 44 D HA 0.274 4.914 4.640 -0.000 0.000 0.225 44 D C -0.078 176.208 176.300 -0.023 0.000 1.096 44 D CA 0.215 54.206 54.000 -0.014 0.000 0.844 44 D CB 0.137 40.931 40.800 -0.010 0.000 0.925 44 D HN 0.434 nan 8.370 nan 0.000 0.513 45 I N 0.805 121.356 120.570 -0.031 0.000 2.433 45 I HA 0.184 4.354 4.170 -0.000 0.000 0.292 45 I C 0.310 176.387 176.117 -0.066 0.000 1.001 45 I CA -0.703 60.570 61.300 -0.046 0.000 1.119 45 I CB 1.827 39.798 38.000 -0.048 0.000 1.289 45 I HN -0.179 nan 8.210 nan 0.000 0.438 46 S N 4.361 120.013 115.700 -0.081 0.000 2.690 46 S HA 0.405 4.874 4.470 -0.000 0.000 0.291 46 S C 0.835 175.317 174.600 -0.195 0.000 1.138 46 S CA -0.825 57.309 58.200 -0.110 0.000 1.013 46 S CB 1.998 65.150 63.200 -0.079 0.000 1.053 46 S HN 0.343 nan 8.310 nan 0.000 0.539 47 V N 0.979 120.722 119.914 -0.284 0.000 2.490 47 V HA -0.149 3.971 4.120 -0.000 0.000 0.250 47 V C 2.346 178.200 176.094 -0.399 0.000 1.061 47 V CA 2.393 64.347 62.300 -0.576 0.000 1.064 47 V CB -1.203 30.193 31.823 -0.710 0.000 0.670 47 V HN 1.045 nan 8.190 nan 0.000 0.461 48 D N 0.142 120.420 120.400 -0.202 0.000 2.117 48 D HA -0.191 4.449 4.640 -0.000 0.000 0.197 48 D C 1.790 178.039 176.300 -0.086 0.000 0.987 48 D CA 1.404 55.340 54.000 -0.107 0.000 0.829 48 D CB -0.083 40.683 40.800 -0.056 0.000 0.961 48 D HN 0.398 nan 8.370 nan 0.000 0.460 49 D N 0.035 120.380 120.400 -0.091 0.000 2.106 49 D HA -0.167 4.473 4.640 -0.000 0.000 0.191 49 D C 2.322 178.587 176.300 -0.058 0.000 0.997 49 D CA 0.793 54.755 54.000 -0.064 0.000 0.834 49 D CB -0.482 40.279 40.800 -0.064 0.000 0.956 49 D HN 0.321 nan 8.370 nan 0.000 0.448 50 L N 0.619 121.787 121.223 -0.093 0.000 2.079 50 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 50 L C 2.574 179.464 176.870 0.033 0.000 1.081 50 L CA 1.166 55.984 54.840 -0.037 0.000 0.752 50 L CB -0.481 41.541 42.059 -0.061 0.000 0.896 50 L HN -0.014 nan 8.230 nan 0.000 0.433 51 A N 0.191 123.009 122.820 -0.003 0.000 1.841 51 A HA -0.202 4.118 4.320 -0.000 0.000 0.214 51 A C 2.360 179.973 177.584 0.048 0.000 1.195 51 A CA 1.588 53.668 52.037 0.071 0.000 0.611 51 A CB -0.401 18.621 19.000 0.037 0.000 0.835 51 A HN 0.256 nan 8.150 nan 0.000 0.443 52 K N -0.855 119.554 120.400 0.015 0.000 2.063 52 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 52 K C 2.068 178.675 176.600 0.012 0.000 1.048 52 K CA 1.183 57.478 56.287 0.013 0.000 0.928 52 K CB -0.498 32.002 32.500 0.000 0.000 0.713 52 K HN 0.497 nan 8.250 nan 0.000 0.442 53 G N 0.724 109.527 108.800 0.005 0.000 2.432 53 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.219 53 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.219 53 G C 1.395 176.298 174.900 0.006 0.000 1.135 53 G CA 0.944 46.044 45.100 0.001 0.000 0.767 53 G HN 0.375 nan 8.290 nan 0.000 0.550 54 A N -0.467 122.365 122.820 0.020 0.000 2.275 54 A HA 0.494 4.814 4.320 -0.000 0.000 0.212 54 A C 1.879 179.471 177.584 0.014 0.000 1.201 54 A CA 1.174 53.218 52.037 0.011 0.000 0.843 54 A CB -0.312 18.700 19.000 0.020 0.000 0.873 54 A HN 1.577 nan 8.150 nan 0.000 0.492 55 G N 0.051 108.867 108.800 0.025 0.000 2.198 55 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.257 55 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.257 55 G C 0.105 175.034 174.900 0.048 0.000 1.042 55 G CA 0.626 45.744 45.100 0.029 0.000 0.791 55 G HN 1.390 nan 8.290 nan 0.000 0.502 56 I N -3.080 117.533 120.570 0.073 0.000 3.239 56 I HA 0.902 5.072 4.170 -0.000 0.000 0.314 56 I C 0.468 176.656 176.117 0.118 0.000 1.126 56 I CA -0.784 60.582 61.300 0.110 0.000 0.973 56 I CB 1.908 40.002 38.000 0.157 0.000 1.252 56 I HN 0.327 nan 8.210 nan 0.000 0.463 57 S N 1.289 117.074 115.700 0.141 0.000 2.652 57 S HA 0.384 4.854 4.470 -0.000 0.000 0.270 57 S C 0.914 175.613 174.600 0.165 0.000 1.243 57 S CA -0.482 57.795 58.200 0.128 0.000 0.999 57 S CB 1.779 65.051 63.200 0.120 0.000 0.973 57 S HN 0.889 nan 8.310 nan 0.000 0.544 58 R N 1.274 121.853 120.500 0.132 0.000 2.083 58 R HA -0.018 4.322 4.340 -0.000 0.000 0.237 58 R C -0.684 175.782 176.300 0.277 0.000 1.137 58 R CA 1.734 57.918 56.100 0.141 0.000 0.951 58 R CB -1.385 28.978 30.300 0.105 0.000 0.851 58 R HN 0.677 nan 8.270 nan 0.000 0.434 59 P HA -0.076 nan 4.420 nan 0.000 0.220 59 P C 0.685 178.167 177.300 0.303 0.000 1.148 59 P CA 1.397 64.686 63.100 0.315 0.000 0.803 59 P CB -0.023 31.767 31.700 0.150 0.000 0.782 60 T N -0.426 114.301 114.554 0.288 0.000 2.951 60 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 60 T C 1.361 176.332 174.700 0.451 0.000 1.073 60 T CA 0.646 62.963 62.100 0.361 0.000 1.134 60 T CB -0.860 68.211 68.868 0.339 0.000 0.884 60 T HN 0.044 nan 8.240 nan 0.000 0.479 61 F N 1.485 121.570 119.950 0.225 0.000 2.102 61 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 61 F C 1.570 177.477 175.800 0.179 0.000 1.105 61 F CA 1.047 59.155 58.000 0.180 0.000 1.239 61 F CB -0.650 38.303 39.000 -0.079 0.000 0.991 61 F HN 0.137 nan 8.300 nan 0.000 0.474 62 Y N -0.709 119.885 120.300 0.489 0.000 2.736 62 Y HA -0.166 4.384 4.550 -0.000 0.000 0.298 62 Y C 2.005 177.954 175.900 0.081 0.000 1.156 62 Y CA 1.000 59.267 58.100 0.278 0.000 1.384 62 Y CB -1.179 37.410 38.460 0.216 0.000 0.976 62 Y HN 0.238 nan 8.280 nan 0.000 0.556 63 F N -2.577 117.373 119.950 -0.000 0.000 2.619 63 F HA -0.112 4.415 4.527 -0.000 0.000 0.293 63 F C 1.016 176.475 175.800 -0.568 0.000 1.119 63 F CA 0.292 58.130 58.000 -0.270 0.000 1.445 63 F CB 0.252 39.029 39.000 -0.371 0.000 1.119 63 F HN 0.047 nan 8.300 nan 0.000 0.573 64 Y N -1.882 118.353 120.300 -0.109 0.000 2.581 64 Y HA 0.231 4.781 4.550 -0.000 0.000 0.271 64 Y C -0.414 174.936 175.900 -0.917 0.000 1.100 64 Y CA -0.037 57.761 58.100 -0.504 0.000 1.281 64 Y CB 0.501 38.657 38.460 -0.507 0.000 1.237 64 Y HN -0.288 nan 8.280 nan 0.000 0.514 65 F N 0.160 119.950 119.950 -0.268 0.000 2.591 65 F HA 0.372 4.899 4.527 -0.000 0.000 0.309 65 F C -2.003 173.802 175.800 0.009 0.000 1.098 65 F CA -2.360 55.513 58.000 -0.212 0.000 0.937 65 F CB 1.866 40.636 39.000 -0.383 0.000 1.250 65 F HN -0.347 nan 8.300 nan 0.000 0.447 66 P HA 0.028 nan 4.420 nan 0.000 0.231 66 P C -0.249 177.377 177.300 0.542 0.000 1.168 66 P CA 0.705 64.050 63.100 0.409 0.000 0.779 66 P CB 0.720 32.569 31.700 0.248 0.000 0.844 67 S N -1.451 114.550 115.700 0.502 0.000 2.636 67 S HA 0.281 4.751 4.470 -0.000 0.000 0.266 67 S C 0.754 175.574 174.600 0.366 0.000 1.147 67 S CA -0.770 57.684 58.200 0.424 0.000 0.815 67 S CB 1.270 64.633 63.200 0.271 0.000 1.119 67 S HN 0.016 nan 8.310 nan 0.000 0.470 68 K N 0.185 120.692 120.400 0.179 0.000 2.155 68 K HA 0.074 4.394 4.320 -0.000 0.000 0.203 68 K C 1.054 177.684 176.600 0.049 0.000 1.052 68 K CA 1.437 57.772 56.287 0.081 0.000 0.948 68 K CB -0.357 32.115 32.500 -0.046 0.000 0.728 68 K HN 0.493 nan 8.250 nan 0.000 0.448 69 E N 1.433 121.678 120.200 0.075 0.000 2.153 69 E HA -0.087 4.262 4.350 -0.000 0.000 0.194 69 E C 1.975 178.619 176.600 0.072 0.000 0.988 69 E CA 1.416 57.853 56.400 0.061 0.000 0.811 69 E CB -0.221 29.523 29.700 0.073 0.000 0.746 69 E HN 0.509 nan 8.360 nan 0.000 0.466 70 A N 0.187 123.079 122.820 0.120 0.000 2.014 70 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 70 A C 2.329 179.956 177.584 0.071 0.000 1.163 70 A CA 0.932 53.065 52.037 0.161 0.000 0.652 70 A CB -0.321 18.850 19.000 0.285 0.000 0.808 70 A HN 0.149 nan 8.150 nan 0.000 0.449 71 V N -0.228 119.601 119.914 -0.142 0.000 2.323 71 V HA -0.197 3.922 4.120 -0.000 0.000 0.244 71 V C 2.450 178.424 176.094 -0.200 0.000 1.041 71 V CA 1.783 63.791 62.300 -0.487 0.000 1.025 71 V CB -0.809 30.696 31.823 -0.530 0.000 0.656 71 V HN 0.594 nan 8.190 nan 0.000 0.451 72 L N 0.113 121.281 121.223 -0.091 0.000 2.046 72 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 72 L C 2.211 179.080 176.870 -0.001 0.000 1.077 72 L CA 1.918 56.735 54.840 -0.039 0.000 0.747 72 L CB -0.764 41.289 42.059 -0.010 0.000 0.896 72 L HN 0.303 nan 8.230 nan 0.000 0.432 73 L N -0.767 120.474 121.223 0.029 0.000 2.012 73 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 73 L C 2.319 179.228 176.870 0.065 0.000 1.073 73 L CA 2.600 57.478 54.840 0.064 0.000 0.748 73 L CB -1.244 40.870 42.059 0.091 0.000 0.891 73 L HN 0.361 nan 8.230 nan 0.000 0.431 74 T N -0.058 114.540 114.554 0.073 0.000 2.788 74 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 74 T C 1.993 176.707 174.700 0.024 0.000 1.044 74 T CA 1.762 63.917 62.100 0.091 0.000 1.139 74 T CB -0.343 68.645 68.868 0.201 0.000 0.867 74 T HN 0.302 nan 8.240 nan 0.000 0.454 75 L N 0.358 121.569 121.223 -0.020 0.000 2.017 75 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 75 L C 2.544 179.379 176.870 -0.059 0.000 1.073 75 L CA 1.120 55.924 54.840 -0.060 0.000 0.745 75 L CB -0.467 41.548 42.059 -0.072 0.000 0.894 75 L HN 0.264 nan 8.230 nan 0.000 0.432 76 L N -0.258 120.964 121.223 -0.002 0.000 2.046 76 L HA -0.265 4.075 4.340 -0.000 0.000 0.208 76 L C 2.368 179.257 176.870 0.033 0.000 1.077 76 L CA 1.732 56.601 54.840 0.048 0.000 0.747 76 L CB -0.512 41.611 42.059 0.106 0.000 0.896 76 L HN 0.458 nan 8.230 nan 0.000 0.432 77 D N -0.392 120.019 120.400 0.020 0.000 2.178 77 D HA -0.215 4.425 4.640 -0.000 0.000 0.201 77 D C 2.029 178.291 176.300 -0.063 0.000 0.980 77 D CA 0.872 54.864 54.000 -0.014 0.000 0.842 77 D CB 0.239 41.058 40.800 0.032 0.000 0.948 77 D HN 0.226 nan 8.370 nan 0.000 0.472 78 R N 0.333 120.792 120.500 -0.068 0.000 2.073 78 R HA -0.033 4.307 4.340 -0.000 0.000 0.229 78 R C 2.519 178.715 176.300 -0.174 0.000 1.120 78 R CA 0.383 56.421 56.100 -0.104 0.000 0.967 78 R CB -0.958 29.275 30.300 -0.111 0.000 0.862 78 R HN 0.204 nan 8.270 nan 0.000 0.436 79 V N 0.711 120.487 119.914 -0.230 0.000 2.358 79 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 79 V C 2.577 178.491 176.094 -0.300 0.000 1.047 79 V CA 1.349 63.434 62.300 -0.358 0.000 1.035 79 V CB -0.497 31.078 31.823 -0.412 0.000 0.658 79 V HN -0.006 nan 8.190 nan 0.000 0.452 80 V N 0.640 120.495 119.914 -0.098 0.000 2.295 80 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 80 V C 2.317 178.365 176.094 -0.077 0.000 1.049 80 V CA 2.176 64.509 62.300 0.055 0.000 1.024 80 V CB -0.772 30.980 31.823 -0.119 0.000 0.648 80 V HN 0.592 nan 8.190 nan 0.000 0.447 81 N N -0.401 118.194 118.700 -0.174 0.000 2.244 81 N HA -0.193 4.547 4.740 -0.000 0.000 0.183 81 N C 1.935 177.452 175.510 0.011 0.000 1.016 81 N CA 1.339 54.369 53.050 -0.034 0.000 0.866 81 N CB -0.114 38.370 38.487 -0.006 0.000 0.980 81 N HN 0.625 nan 8.380 nan 0.000 0.430 82 Q N 0.811 120.567 119.800 -0.074 0.000 2.084 82 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 82 Q C 1.917 177.843 176.000 -0.122 0.000 0.978 82 Q CA 1.464 57.209 55.803 -0.097 0.000 0.844 82 Q CB 0.003 28.653 28.738 -0.148 0.000 0.898 82 Q HN 0.303 nan 8.270 nan 0.000 0.426 83 A N 0.677 123.394 122.820 -0.173 0.000 1.873 83 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 83 A C 1.074 178.529 177.584 -0.215 0.000 1.186 83 A CA 1.168 53.011 52.037 -0.323 0.000 0.616 83 A CB -0.664 18.118 19.000 -0.364 0.000 0.823 83 A HN 0.566 nan 8.150 nan 0.000 0.442 87 L N 1.039 122.181 121.223 -0.136 0.000 2.083 87 L HA -0.051 4.289 4.340 -0.000 0.000 0.209 87 L C 2.278 179.081 176.870 -0.112 0.000 1.083 87 L CA 3.113 57.887 54.840 -0.110 0.000 0.752 87 L CB -0.578 41.437 42.059 -0.073 0.000 0.899 87 L HN 0.633 nan 8.230 nan 0.000 0.433 88 Q N -1.397 118.357 119.800 -0.076 0.000 2.124 88 Q HA -0.201 4.138 4.340 -0.000 0.000 0.202 88 Q C 1.848 177.818 176.000 -0.050 0.000 0.977 88 Q CA 2.239 57.998 55.803 -0.073 0.000 0.850 88 Q CB -0.071 28.660 28.738 -0.013 0.000 0.901 88 Q HN 0.562 nan 8.270 nan 0.000 0.429 89 T N 1.017 115.548 114.554 -0.039 0.000 2.777 89 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 89 T C 1.715 176.402 174.700 -0.023 0.000 1.040 89 T CA 1.060 63.144 62.100 -0.026 0.000 1.141 89 T CB -0.123 68.728 68.868 -0.027 0.000 0.868 89 T HN 0.250 nan 8.240 nan 0.000 0.444 90 L N 0.678 121.884 121.223 -0.029 0.000 2.056 90 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 90 L C 3.063 179.937 176.870 0.007 0.000 1.078 90 L CA 1.119 55.953 54.840 -0.011 0.000 0.749 90 L CB -0.698 41.357 42.059 -0.005 0.000 0.901 90 L HN 0.248 nan 8.230 nan 0.000 0.433 91 A N 0.151 122.968 122.820 -0.006 0.000 1.883 91 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 91 A C 2.141 179.750 177.584 0.042 0.000 1.186 91 A CA 1.970 54.033 52.037 0.044 0.000 0.624 91 A CB -0.470 18.497 19.000 -0.054 0.000 0.822 91 A HN 0.472 nan 8.150 nan 0.000 0.444 92 E N -0.400 119.809 120.200 0.014 0.000 2.107 92 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 92 E C -0.278 176.330 176.600 0.013 0.000 0.982 92 E CA 0.959 57.369 56.400 0.016 0.000 0.809 92 E CB -0.084 29.620 29.700 0.007 0.000 0.756 92 E HN 0.657 nan 8.360 nan 0.000 0.459 93 N N 1.128 119.832 118.700 0.007 0.000 2.976 93 N HA 0.142 4.882 4.740 -0.000 0.000 0.255 93 N C -2.355 173.156 175.510 0.002 0.000 1.312 93 N CA -1.044 52.008 53.050 0.003 0.000 0.897 93 N CB 1.378 39.864 38.487 -0.001 0.000 1.184 93 N HN -0.090 nan 8.380 nan 0.000 0.497 94 P HA -0.091 nan 4.420 nan 0.000 0.218 94 P C -0.771 176.522 177.300 -0.011 0.000 1.073 94 P CA 0.826 63.924 63.100 -0.004 0.000 0.944 94 P CB 0.315 32.012 31.700 -0.005 0.000 0.572 95 A N -1.833 120.978 122.820 -0.014 0.000 1.518 95 A HA 0.191 4.511 4.320 -0.000 0.000 0.231 95 A C -1.591 175.983 177.584 -0.015 0.000 0.946 95 A CA -0.674 51.355 52.037 -0.014 0.000 0.693 95 A CB -0.920 18.071 19.000 -0.016 0.000 0.601 95 A HN 0.239 nan 8.150 nan 0.000 0.324 96 D N 2.218 122.612 120.400 -0.010 0.000 2.380 96 D HA 0.446 5.085 4.640 -0.000 0.000 0.270 96 D C 0.484 176.778 176.300 -0.010 0.000 1.363 96 D CA 2.246 56.240 54.000 -0.009 0.000 1.057 96 D CB 0.519 41.316 40.800 -0.006 0.000 1.096 96 D HN 0.669 nan 8.370 nan 0.000 0.524 97 T N 0.639 115.184 114.554 -0.014 0.000 2.693 97 T HA 0.299 4.648 4.350 -0.000 0.000 0.304 97 T C -1.482 173.208 174.700 -0.016 0.000 1.471 97 T CA -0.974 61.118 62.100 -0.012 0.000 0.993 97 T CB 0.712 69.574 68.868 -0.010 0.000 1.554 97 T HN 0.285 nan 8.240 nan 0.000 0.496 98 D N 0.180 120.573 120.400 -0.012 0.000 2.384 98 D HA 0.267 4.907 4.640 -0.000 0.000 0.244 98 D C 1.579 177.871 176.300 -0.012 0.000 1.251 98 D CA -0.452 53.537 54.000 -0.017 0.000 0.961 98 D CB 0.512 41.301 40.800 -0.018 0.000 1.116 98 D HN 0.720 nan 8.370 nan 0.000 0.484 99 R N -0.112 120.376 120.500 -0.020 0.000 2.120 99 R HA -0.181 4.158 4.340 -0.000 0.000 0.234 99 R C 1.759 178.170 176.300 0.185 0.000 1.123 99 R CA 1.326 57.447 56.100 0.035 0.000 0.975 99 R CB -0.587 29.679 30.300 -0.057 0.000 0.866 99 R HN 0.710 nan 8.270 nan 0.000 0.446 100 E N 1.226 121.499 120.200 0.123 0.000 2.072 100 E HA -0.141 4.208 4.350 -0.000 0.000 0.191 100 E C 0.283 176.987 176.600 0.174 0.000 0.985 100 E CA 0.581 57.098 56.400 0.195 0.000 0.801 100 E CB 0.055 29.809 29.700 0.090 0.000 0.750 100 E HN 0.271 nan 8.360 nan 0.000 0.452 104 R N 1.367 121.960 120.500 0.155 0.000 2.081 104 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 104 R C 2.029 178.341 176.300 0.020 0.000 1.131 104 R CA 2.722 58.847 56.100 0.042 0.000 0.960 104 R CB -0.522 29.797 30.300 0.032 0.000 0.856 104 R HN 0.212 nan 8.270 nan 0.000 0.436 105 T N -2.637 111.932 114.554 0.025 0.000 2.788 105 T HA -0.026 4.324 4.350 -0.000 0.000 0.268 105 T C 1.991 176.715 174.700 0.040 0.000 1.044 105 T CA 1.116 63.228 62.100 0.021 0.000 1.139 105 T CB -0.684 68.186 68.868 0.004 0.000 0.867 105 T HN 0.405 nan 8.240 nan 0.000 0.454 106 G N 1.865 110.696 108.800 0.052 0.000 2.404 106 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.215 106 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.215 106 G C 1.494 176.494 174.900 0.166 0.000 1.174 106 G CA 0.746 45.916 45.100 0.117 0.000 0.780 106 G HN 0.458 nan 8.290 nan 0.000 0.537 107 I N 1.650 122.242 120.570 0.036 0.000 2.315 107 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 107 I C 2.284 178.504 176.117 0.172 0.000 1.117 107 I CA 0.712 62.008 61.300 -0.008 0.000 1.404 107 I CB -1.269 36.568 38.000 -0.272 0.000 1.071 107 I HN 0.288 nan 8.210 nan 0.000 0.419 108 N N 1.199 119.969 118.700 0.117 0.000 2.272 108 N HA -0.144 4.596 4.740 -0.000 0.000 0.185 108 N C 1.931 177.561 175.510 0.199 0.000 1.014 108 N CA 1.011 54.168 53.050 0.179 0.000 0.870 108 N CB 0.337 38.884 38.487 0.100 0.000 0.975 108 N HN 0.120 nan 8.380 nan 0.000 0.433 109 V N 0.681 120.651 119.914 0.092 0.000 2.332 109 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 109 V C 1.711 177.698 176.094 -0.178 0.000 1.055 109 V CA 1.726 63.956 62.300 -0.116 0.000 1.038 109 V CB -0.675 30.957 31.823 -0.319 0.000 0.651 109 V HN 0.254 nan 8.190 nan 0.000 0.450 110 F N -1.220 118.809 119.950 0.131 0.000 2.234 110 F HA 0.007 4.534 4.527 -0.000 0.000 0.296 110 F C 2.072 178.142 175.800 0.450 0.000 1.089 110 F CA 1.323 59.494 58.000 0.285 0.000 1.343 110 F CB -0.770 38.291 39.000 0.103 0.000 1.040 110 F HN 0.139 nan 8.300 nan 0.000 0.498 111 F N 1.258 121.445 119.950 0.394 0.000 2.134 111 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 111 F C 2.322 178.331 175.800 0.349 0.000 1.097 111 F CA 1.675 59.937 58.000 0.437 0.000 1.264 111 F CB -0.145 39.001 39.000 0.244 0.000 1.001 111 F HN -0.110 nan 8.300 nan 0.000 0.479 112 E N -0.094 120.212 120.200 0.177 0.000 2.051 112 E HA -0.073 4.277 4.350 -0.000 0.000 0.189 112 E C 2.200 178.721 176.600 -0.130 0.000 0.979 112 E CA 1.869 58.235 56.400 -0.056 0.000 0.803 112 E CB -0.603 29.130 29.700 0.054 0.000 0.761 112 E HN 0.352 nan 8.360 nan 0.000 0.451 113 T N 0.008 114.526 114.554 -0.060 0.000 2.674 113 T HA -0.123 4.227 4.350 -0.000 0.000 0.265 113 T C 1.495 176.088 174.700 -0.178 0.000 1.039 113 T CA 1.534 63.543 62.100 -0.151 0.000 1.150 113 T CB -0.459 68.246 68.868 -0.271 0.000 0.864 113 T HN 0.118 nan 8.240 nan 0.000 0.427 114 F N 1.142 121.097 119.950 0.008 0.000 2.367 114 F HA 0.226 4.753 4.527 -0.000 0.000 0.298 114 F C 2.602 178.097 175.800 -0.508 0.000 1.094 114 F CA 0.430 58.426 58.000 -0.007 0.000 1.409 114 F CB -0.709 38.467 39.000 0.293 0.000 1.064 114 F HN 0.222 nan 8.300 nan 0.000 0.528 115 G N -1.386 107.017 108.800 -0.661 0.000 2.534 115 G HA2 -0.140 3.819 3.960 -0.000 0.000 0.217 115 G HA3 -0.140 3.819 3.960 -0.000 0.000 0.217 115 G C 1.526 175.972 174.900 -0.757 0.000 1.128 115 G CA 0.795 45.095 45.100 -1.334 0.000 0.784 115 G HN 0.301 nan 8.290 nan 0.000 0.542 116 S N -0.055 115.304 115.700 -0.569 0.000 2.577 116 S HA 0.162 4.632 4.470 -0.000 0.000 0.219 116 S C 0.280 174.366 174.600 -0.857 0.000 0.962 116 S CA -0.269 57.557 58.200 -0.623 0.000 0.921 116 S CB 0.064 62.901 63.200 -0.606 0.000 0.789 116 S HN 0.494 nan 8.310 nan 0.000 0.497 117 H N 0.237 119.139 119.070 -0.279 0.000 2.947 117 H HA 0.278 4.834 4.556 -0.000 0.000 0.222 117 H C 0.456 175.684 175.328 -0.167 0.000 1.414 117 H CA -0.397 55.534 56.048 -0.195 0.000 1.224 117 H CB 0.207 29.859 29.762 -0.183 0.000 2.100 117 H HN 0.186 nan 8.280 nan 0.000 0.524 118 K N 0.787 121.084 120.400 -0.172 0.000 2.063 118 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 118 K C 2.127 178.700 176.600 -0.044 0.000 1.048 118 K CA 1.423 57.615 56.287 -0.158 0.000 0.928 118 K CB 0.279 32.650 32.500 -0.215 0.000 0.713 118 K HN 0.241 nan 8.250 nan 0.000 0.442 119 A N 1.021 123.824 122.820 -0.030 0.000 1.883 119 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 119 A C 2.387 179.991 177.584 0.032 0.000 1.186 119 A CA 1.627 53.663 52.037 -0.002 0.000 0.624 119 A CB -0.720 18.275 19.000 -0.009 0.000 0.822 119 A HN 0.092 nan 8.150 nan 0.000 0.444 120 V N -0.409 119.532 119.914 0.044 0.000 2.427 120 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 120 V C 2.712 178.871 176.094 0.109 0.000 1.051 120 V CA 2.350 64.681 62.300 0.051 0.000 1.048 120 V CB -1.104 30.725 31.823 0.011 0.000 0.666 120 V HN 0.616 nan 8.190 nan 0.000 0.456 121 T N -0.386 114.265 114.554 0.163 0.000 2.708 121 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 121 T C 2.095 176.978 174.700 0.306 0.000 1.037 121 T CA 1.407 63.672 62.100 0.275 0.000 1.146 121 T CB -0.183 68.893 68.868 0.347 0.000 0.865 121 T HN 0.410 nan 8.240 nan 0.000 0.435 122 R N 0.915 121.554 120.500 0.231 0.000 2.070 122 R HA -0.001 4.338 4.340 -0.000 0.000 0.232 122 R C 2.871 179.297 176.300 0.208 0.000 1.138 122 R CA 1.403 57.681 56.100 0.298 0.000 0.936 122 R CB -0.655 29.715 30.300 0.115 0.000 0.839 122 R HN 0.360 nan 8.270 nan 0.000 0.429 123 A N 0.855 123.742 122.820 0.113 0.000 1.908 123 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 123 A C 2.415 180.029 177.584 0.050 0.000 1.181 123 A CA 1.960 54.036 52.037 0.066 0.000 0.627 123 A CB -1.283 17.741 19.000 0.038 0.000 0.818 123 A HN 0.513 nan 8.150 nan 0.000 0.445 124 G N -1.157 107.679 108.800 0.059 0.000 2.440 124 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.218 124 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.218 124 G C 1.652 176.521 174.900 -0.051 0.000 1.154 124 G CA 1.095 46.208 45.100 0.022 0.000 0.767 124 G HN 0.568 nan 8.290 nan 0.000 0.552 125 Q N 0.486 120.246 119.800 -0.067 0.000 2.046 125 Q HA -0.024 4.316 4.340 -0.000 0.000 0.200 125 Q C 2.805 178.717 176.000 -0.148 0.000 0.975 125 Q CA 1.587 57.251 55.803 -0.231 0.000 0.836 125 Q CB -0.390 28.074 28.738 -0.457 0.000 0.896 125 Q HN 0.381 nan 8.270 nan 0.000 0.428 126 A N 0.466 123.258 122.820 -0.048 0.000 2.070 126 A HA -0.019 4.301 4.320 -0.000 0.000 0.220 126 A C 2.128 179.699 177.584 -0.020 0.000 1.159 126 A CA 1.508 53.531 52.037 -0.023 0.000 0.656 126 A CB -0.503 18.510 19.000 0.023 0.000 0.800 126 A HN 0.501 nan 8.150 nan 0.000 0.453 127 A N -0.458 122.353 122.820 -0.017 0.000 2.021 127 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 127 A C 2.110 179.692 177.584 -0.004 0.000 1.163 127 A CA 1.088 53.124 52.037 -0.001 0.000 0.676 127 A CB -0.437 18.571 19.000 0.013 0.000 0.818 127 A HN 0.525 nan 8.150 nan 0.000 0.453 128 R N 0.032 120.515 120.500 -0.029 0.000 2.139 128 R HA -0.197 4.143 4.340 -0.000 0.000 0.243 128 R C 2.084 178.380 176.300 -0.007 0.000 1.145 128 R CA 1.511 57.599 56.100 -0.020 0.000 0.976 128 R CB -0.356 29.904 30.300 -0.066 0.000 0.866 128 R HN 0.446 nan 8.270 nan 0.000 0.449 129 A N -0.340 122.470 122.820 -0.017 0.000 2.019 129 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 129 A C 1.856 179.444 177.584 0.006 0.000 1.164 129 A CA 1.867 53.899 52.037 -0.007 0.000 0.644 129 A CB -0.291 18.701 19.000 -0.013 0.000 0.805 129 A HN 0.604 nan 8.150 nan 0.000 0.449 130 T N -4.740 109.821 114.554 0.012 0.000 3.043 130 T HA 0.360 4.710 4.350 -0.000 0.000 0.272 130 T C 0.344 175.062 174.700 0.029 0.000 0.990 130 T CA 0.528 62.639 62.100 0.020 0.000 0.897 130 T CB 0.030 68.910 68.868 0.019 0.000 1.111 130 T HN 0.279 nan 8.240 nan 0.000 0.529 131 S N 1.699 117.418 115.700 0.033 0.000 2.669 131 S HA 0.439 4.909 4.470 -0.000 0.000 0.315 131 S C 1.230 175.862 174.600 0.053 0.000 1.106 131 S CA -0.382 57.845 58.200 0.045 0.000 1.107 131 S CB 1.164 64.394 63.200 0.050 0.000 0.990 131 S HN 0.430 nan 8.310 nan 0.000 0.471 132 V N 3.256 123.202 119.914 0.054 0.000 2.759 132 V HA 0.019 4.139 4.120 -0.000 0.000 0.256 132 V C 1.826 177.964 176.094 0.074 0.000 1.080 132 V CA 1.494 63.829 62.300 0.059 0.000 1.101 132 V CB -0.942 30.912 31.823 0.050 0.000 0.698 132 V HN 0.693 nan 8.190 nan 0.000 0.477 133 E N 1.240 121.486 120.200 0.076 0.000 2.051 133 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 133 E C 2.234 178.899 176.600 0.110 0.000 0.991 133 E CA 1.779 58.233 56.400 0.089 0.000 0.799 133 E CB -0.776 28.977 29.700 0.088 0.000 0.748 133 E HN 0.507 nan 8.360 nan 0.000 0.449 134 V N 1.056 121.032 119.914 0.103 0.000 2.295 134 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 134 V C 2.221 178.412 176.094 0.162 0.000 1.049 134 V CA 1.854 64.228 62.300 0.123 0.000 1.024 134 V CB -0.933 30.938 31.823 0.080 0.000 0.648 134 V HN 0.359 nan 8.190 nan 0.000 0.447 135 A N -0.193 122.703 122.820 0.126 0.000 1.883 135 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 135 A C 2.164 179.854 177.584 0.176 0.000 1.186 135 A CA 2.122 54.247 52.037 0.146 0.000 0.624 135 A CB -0.536 18.521 19.000 0.094 0.000 0.822 135 A HN 0.649 nan 8.150 nan 0.000 0.444 136 E N -0.827 119.454 120.200 0.135 0.000 2.150 136 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 136 E C 1.952 178.642 176.600 0.149 0.000 0.985 136 E CA 1.045 57.515 56.400 0.117 0.000 0.814 136 E CB -0.248 29.505 29.700 0.087 0.000 0.752 136 E HN 0.546 nan 8.360 nan 0.000 0.466 137 L N 0.747 122.087 121.223 0.195 0.000 1.994 137 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 137 L C 2.070 179.124 176.870 0.307 0.000 1.071 137 L CA 1.721 56.711 54.840 0.251 0.000 0.745 137 L CB -0.534 41.661 42.059 0.228 0.000 0.892 137 L HN 0.304 nan 8.230 nan 0.000 0.431 138 W N -0.338 121.033 121.300 0.117 0.000 2.358 138 W HA -0.235 4.425 4.660 -0.000 0.000 0.303 138 W C 2.638 179.204 176.519 0.078 0.000 1.208 138 W CA 1.659 59.072 57.345 0.113 0.000 1.274 138 W CB -0.301 29.219 29.460 0.099 0.000 1.138 138 W HN 0.433 nan 8.180 nan 0.000 0.515 139 S N -0.069 115.707 115.700 0.126 0.000 2.368 139 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 139 S C 1.739 176.272 174.600 -0.111 0.000 1.030 139 S CA 2.320 60.522 58.200 0.003 0.000 0.999 139 S CB -0.650 62.590 63.200 0.068 0.000 0.844 139 S HN 0.233 nan 8.310 nan 0.000 0.459 140 T N 1.578 116.088 114.554 -0.074 0.000 2.746 140 T HA 0.064 4.414 4.350 -0.000 0.000 0.267 140 T C 0.603 175.052 174.700 -0.418 0.000 1.039 140 T CA 0.938 62.929 62.100 -0.182 0.000 1.142 140 T CB -0.345 68.450 68.868 -0.122 0.000 0.866 140 T HN 0.312 nan 8.240 nan 0.000 0.444 144 K N 0.763 121.014 120.400 -0.248 0.000 2.057 144 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 144 K C 1.234 177.873 176.600 0.065 0.000 1.050 144 K CA 1.667 57.835 56.287 -0.198 0.000 0.935 144 K CB 0.110 32.319 32.500 -0.485 0.000 0.715 144 K HN 0.176 nan 8.250 nan 0.000 0.439 145 W N 0.787 122.138 121.300 0.085 0.000 2.467 145 W HA 0.008 4.668 4.660 -0.000 0.000 0.275 145 W C 1.783 178.384 176.519 0.135 0.000 1.239 145 W CA 0.295 57.731 57.345 0.152 0.000 1.266 145 W CB -0.531 28.973 29.460 0.072 0.000 1.112 145 W HN 0.096 nan 8.180 nan 0.000 0.576 146 I N 0.306 121.009 120.570 0.222 0.000 2.286 146 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 146 I C 2.583 178.735 176.117 0.060 0.000 1.104 146 I CA 1.349 62.683 61.300 0.058 0.000 1.397 146 I CB -0.754 37.186 38.000 -0.100 0.000 1.072 146 I HN -0.191 nan 8.210 nan 0.000 0.417 147 A N 0.136 123.044 122.820 0.147 0.000 1.933 147 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 147 A C 2.278 179.991 177.584 0.216 0.000 1.175 147 A CA 1.587 53.743 52.037 0.199 0.000 0.628 147 A CB -0.950 18.156 19.000 0.176 0.000 0.814 147 A HN 0.517 nan 8.150 nan 0.000 0.444 148 Y N 1.213 121.614 120.300 0.169 0.000 2.200 148 Y HA -0.145 4.405 4.550 -0.000 0.000 0.290 148 Y C 2.644 178.673 175.900 0.215 0.000 1.137 148 Y CA 2.122 60.337 58.100 0.191 0.000 1.163 148 Y CB -0.772 37.836 38.460 0.246 0.000 0.988 148 Y HN 0.308 nan 8.280 nan 0.000 0.518 149 T N 0.643 115.309 114.554 0.187 0.000 2.720 149 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 149 T C 2.109 176.859 174.700 0.082 0.000 1.037 149 T CA 1.534 63.758 62.100 0.207 0.000 1.144 149 T CB -0.763 68.262 68.868 0.262 0.000 0.864 149 T HN 0.475 nan 8.240 nan 0.000 0.444 150 A N 1.269 124.105 122.820 0.026 0.000 1.930 150 A HA 0.214 4.534 4.320 -0.000 0.000 0.217 150 A C 2.626 180.219 177.584 0.015 0.000 1.175 150 A CA 1.709 53.752 52.037 0.011 0.000 0.627 150 A CB -0.990 18.045 19.000 0.058 0.000 0.815 150 A HN 0.506 nan 8.150 nan 0.000 0.443 151 A N -0.502 122.312 122.820 -0.009 0.000 1.898 151 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 151 A C 2.213 179.752 177.584 -0.074 0.000 1.181 151 A CA 1.736 53.754 52.037 -0.032 0.000 0.620 151 A CB -0.885 18.099 19.000 -0.026 0.000 0.819 151 A HN 0.376 nan 8.150 nan 0.000 0.442 152 V N 0.357 120.171 119.914 -0.167 0.000 2.343 152 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 152 V C 2.420 178.566 176.094 0.086 0.000 1.051 152 V CA 1.966 64.196 62.300 -0.116 0.000 1.036 152 V CB -0.731 30.939 31.823 -0.254 0.000 0.654 152 V HN 0.564 nan 8.190 nan 0.000 0.451 153 I N 0.109 120.771 120.570 0.155 0.000 2.208 153 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 153 I C 2.331 178.466 176.117 0.030 0.000 1.097 153 I CA 1.663 63.021 61.300 0.097 0.000 1.363 153 I CB -0.519 37.468 38.000 -0.022 0.000 1.051 153 I HN 0.316 nan 8.210 nan 0.000 0.413 154 D N 1.033 121.443 120.400 0.017 0.000 2.117 154 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 154 D C 2.261 178.574 176.300 0.021 0.000 0.987 154 D CA 1.616 55.623 54.000 0.011 0.000 0.829 154 D CB -0.154 40.653 40.800 0.012 0.000 0.961 154 D HN 0.338 nan 8.370 nan 0.000 0.460 155 A N 0.644 123.477 122.820 0.022 0.000 1.902 155 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 155 A C 2.142 179.755 177.584 0.048 0.000 1.181 155 A CA 1.795 53.847 52.037 0.026 0.000 0.623 155 A CB -0.509 18.498 19.000 0.011 0.000 0.818 155 A HN 0.120 nan 8.150 nan 0.000 0.443 156 E N -0.056 120.188 120.200 0.074 0.000 2.077 156 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 156 E C 2.221 178.876 176.600 0.093 0.000 0.989 156 E CA 1.396 57.871 56.400 0.124 0.000 0.800 156 E CB -0.150 29.666 29.700 0.192 0.000 0.746 156 E HN 0.608 nan 8.360 nan 0.000 0.452 157 R N 0.163 120.692 120.500 0.047 0.000 2.075 157 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 157 R C 1.822 178.142 176.300 0.034 0.000 1.126 157 R CA 1.335 57.453 56.100 0.030 0.000 0.963 157 R CB -0.204 30.097 30.300 0.002 0.000 0.858 157 R HN 0.203 nan 8.270 nan 0.000 0.435 158 D N 0.631 121.050 120.400 0.031 0.000 2.123 158 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 158 D C 1.798 178.118 176.300 0.033 0.000 0.992 158 D CA 1.332 55.348 54.000 0.027 0.000 0.833 158 D CB -0.155 40.659 40.800 0.024 0.000 0.954 158 D HN 0.340 nan 8.370 nan 0.000 0.455 159 R N -0.108 120.418 120.500 0.043 0.000 2.323 159 R HA 0.118 4.458 4.340 -0.000 0.000 0.198 159 R C 1.245 177.575 176.300 0.050 0.000 0.988 159 R CA 0.983 57.110 56.100 0.045 0.000 1.041 159 R CB -0.117 30.214 30.300 0.051 0.000 0.926 159 R HN 0.107 nan 8.270 nan 0.000 0.476 160 G N -0.334 108.498 108.800 0.054 0.000 2.157 160 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.248 160 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.248 160 G C 0.853 175.802 174.900 0.081 0.000 0.979 160 G CA 0.278 45.411 45.100 0.055 0.000 0.650 160 G HN 0.544 nan 8.290 nan 0.000 0.529 161 A N -0.497 122.394 122.820 0.118 0.000 1.935 161 A HA 0.723 5.043 4.320 -0.000 0.000 0.214 161 A C 1.586 179.340 177.584 0.282 0.000 1.178 161 A CA 2.083 54.231 52.037 0.185 0.000 0.640 161 A CB -0.071 19.067 19.000 0.231 0.000 0.825 161 A HN 2.075 nan 8.150 nan 0.000 0.447 162 A N 0.629 123.573 122.820 0.207 0.000 2.330 162 A HA 0.660 4.980 4.320 -0.000 0.000 0.327 162 A C -2.778 174.829 177.584 0.038 0.000 1.155 162 A CA -1.973 50.131 52.037 0.112 0.000 0.803 162 A CB 0.735 19.664 19.000 -0.119 0.000 1.208 162 A HN 0.204 nan 8.150 nan 0.000 0.477 163 P HA 0.209 nan 4.420 nan 0.000 0.275 163 P C -0.865 176.419 177.300 -0.027 0.000 1.228 163 P CA -0.265 62.836 63.100 0.003 0.000 0.786 163 P CB 0.692 32.395 31.700 0.005 0.000 0.927 164 R N 1.613 122.101 120.500 -0.020 0.000 2.429 164 R HA 0.188 4.528 4.340 -0.000 0.000 0.302 164 R C 1.293 177.572 176.300 -0.035 0.000 1.268 164 R CA 0.008 56.091 56.100 -0.029 0.000 1.090 164 R CB -0.202 30.088 30.300 -0.017 0.000 1.102 164 R HN 0.610 nan 8.270 nan 0.000 0.522 165 T N -0.280 114.243 114.554 -0.052 0.000 2.947 165 T HA 0.241 4.591 4.350 -0.000 0.000 0.180 165 T C 0.945 175.611 174.700 -0.057 0.000 0.750 165 T CA -0.482 61.585 62.100 -0.054 0.000 1.687 165 T CB -0.067 68.761 68.868 -0.068 0.000 2.488 165 T HN 0.175 nan 8.240 nan 0.000 0.417 166 L N 2.675 123.853 121.223 -0.075 0.000 2.464 166 L HA 0.365 4.705 4.340 -0.000 0.000 0.264 166 L C -2.267 174.564 176.870 -0.065 0.000 1.199 166 L CA -2.065 52.732 54.840 -0.072 0.000 0.818 166 L CB -0.239 41.764 42.059 -0.093 0.000 1.102 166 L HN 0.276 nan 8.230 nan 0.000 0.473 167 P HA -0.010 nan 4.420 nan 0.000 0.264 167 P C 0.046 177.322 177.300 -0.039 0.000 1.193 167 P CA 0.132 63.215 63.100 -0.029 0.000 0.763 167 P CB 1.003 32.697 31.700 -0.011 0.000 0.810 168 A N 3.603 126.404 122.820 -0.032 0.000 1.892 168 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 168 A C 2.098 179.655 177.584 -0.045 0.000 1.188 168 A CA 1.698 53.705 52.037 -0.050 0.000 0.631 168 A CB -1.560 17.426 19.000 -0.023 0.000 0.822 168 A HN 0.698 nan 8.150 nan 0.000 0.447 169 H N -0.276 118.753 119.070 -0.067 0.000 2.389 169 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 169 H C 1.892 177.175 175.328 -0.075 0.000 1.081 169 H CA 1.755 57.768 56.048 -0.059 0.000 1.345 169 H CB 0.101 29.840 29.762 -0.038 0.000 1.393 169 H HN 0.693 nan 8.280 nan 0.000 0.520 170 E N 0.089 120.289 120.200 -0.001 0.000 2.107 170 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 170 E C 2.295 178.809 176.600 -0.143 0.000 0.982 170 E CA 0.556 56.925 56.400 -0.051 0.000 0.809 170 E CB 0.061 29.750 29.700 -0.020 0.000 0.756 170 E HN 0.211 nan 8.360 nan 0.000 0.459 171 L N 1.247 122.368 121.223 -0.170 0.000 2.017 171 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 171 L C 2.226 178.888 176.870 -0.347 0.000 1.073 171 L CA 2.053 56.745 54.840 -0.247 0.000 0.745 171 L CB -0.733 41.173 42.059 -0.254 0.000 0.894 171 L HN 0.027 nan 8.230 nan 0.000 0.432 172 A N -1.396 121.220 122.820 -0.340 0.000 1.908 172 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 172 A C 2.251 179.627 177.584 -0.347 0.000 1.181 172 A CA 2.338 54.143 52.037 -0.387 0.000 0.627 172 A CB -1.270 17.552 19.000 -0.297 0.000 0.818 172 A HN 0.543 nan 8.150 nan 0.000 0.445 173 T N 0.296 114.661 114.554 -0.315 0.000 2.674 173 T HA -0.044 4.306 4.350 -0.000 0.000 0.265 173 T C 2.266 176.868 174.700 -0.163 0.000 1.039 173 T CA 1.767 63.736 62.100 -0.219 0.000 1.150 173 T CB -0.528 68.237 68.868 -0.172 0.000 0.864 173 T HN 0.615 nan 8.240 nan 0.000 0.427 174 A N 1.233 123.943 122.820 -0.183 0.000 1.902 174 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 174 A C 2.346 179.813 177.584 -0.195 0.000 1.181 174 A CA 1.265 53.208 52.037 -0.157 0.000 0.623 174 A CB -0.908 17.996 19.000 -0.160 0.000 0.818 174 A HN 0.473 nan 8.150 nan 0.000 0.443 175 L N -0.399 120.602 121.223 -0.370 0.000 2.046 175 L HA -0.211 4.128 4.340 -0.000 0.000 0.208 175 L C 2.474 179.249 176.870 -0.159 0.000 1.077 175 L CA 1.433 55.939 54.840 -0.556 0.000 0.747 175 L CB -0.696 40.506 42.059 -1.429 0.000 0.896 175 L HN 0.488 nan 8.230 nan 0.000 0.432 176 N N -0.031 118.606 118.700 -0.106 0.000 2.142 176 N HA -0.055 4.684 4.740 -0.000 0.000 0.186 176 N C 1.063 176.639 175.510 0.110 0.000 1.023 176 N CA 0.665 53.786 53.050 0.119 0.000 0.852 176 N CB 0.032 38.560 38.487 0.069 0.000 0.998 176 N HN 0.175 nan 8.380 nan 0.000 0.424 180 E N 2.053 122.343 120.200 0.151 0.000 2.049 180 E HA -0.228 4.122 4.350 -0.000 0.000 0.198 180 E C 1.903 178.588 176.600 0.141 0.000 1.007 180 E CA 1.591 58.112 56.400 0.201 0.000 0.809 180 E CB 0.169 30.054 29.700 0.309 0.000 0.749 180 E HN 0.094 nan 8.360 nan 0.000 0.450 181 R N 0.049 120.613 120.500 0.107 0.000 2.062 181 R HA -0.036 4.304 4.340 -0.000 0.000 0.229 181 R C 2.309 178.668 176.300 0.098 0.000 1.128 181 R CA 2.261 58.414 56.100 0.087 0.000 0.960 181 R CB -0.804 29.530 30.300 0.057 0.000 0.855 181 R HN 0.145 nan 8.270 nan 0.000 0.432 182 T N 1.179 115.771 114.554 0.063 0.000 2.737 182 T HA -0.058 4.292 4.350 -0.000 0.000 0.265 182 T C 1.759 176.426 174.700 -0.055 0.000 1.038 182 T CA 1.477 63.591 62.100 0.024 0.000 1.144 182 T CB -0.211 68.676 68.868 0.032 0.000 0.866 182 T HN 0.115 nan 8.240 nan 0.000 0.434 183 L N -0.221 120.942 121.223 -0.100 0.000 2.046 183 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 183 L C 2.295 178.856 176.870 -0.515 0.000 1.077 183 L CA 1.388 55.986 54.840 -0.403 0.000 0.747 183 L CB -0.546 41.336 42.059 -0.295 0.000 0.896 183 L HN 0.196 nan 8.230 nan 0.000 0.432 184 F N 0.745 120.567 119.950 -0.214 0.000 2.102 184 F HA -0.263 4.264 4.527 -0.000 0.000 0.298 184 F C 2.484 178.262 175.800 -0.035 0.000 1.105 184 F CA 1.422 59.392 58.000 -0.051 0.000 1.239 184 F CB -0.248 38.739 39.000 -0.023 0.000 0.991 184 F HN 0.008 nan 8.300 nan 0.000 0.474 185 A N -0.638 122.253 122.820 0.119 0.000 1.908 185 A HA -0.204 4.115 4.320 -0.000 0.000 0.218 185 A C 2.341 179.894 177.584 -0.051 0.000 1.181 185 A CA 2.225 54.300 52.037 0.062 0.000 0.627 185 A CB -1.262 17.784 19.000 0.078 0.000 0.818 185 A HN 0.449 nan 8.150 nan 0.000 0.445 186 S N -0.949 114.683 115.700 -0.114 0.000 2.368 186 S HA -0.042 4.428 4.470 -0.000 0.000 0.224 186 S C 1.639 176.235 174.600 -0.006 0.000 1.029 186 S CA 1.191 59.339 58.200 -0.086 0.000 0.988 186 S CB -0.559 62.564 63.200 -0.128 0.000 0.838 186 S HN 0.625 nan 8.310 nan 0.000 0.462 187 F N 1.342 121.228 119.950 -0.106 0.000 2.234 187 F HA -0.053 4.474 4.527 -0.000 0.000 0.299 187 F C 2.459 178.118 175.800 -0.236 0.000 1.087 187 F CA 0.472 58.370 58.000 -0.171 0.000 1.340 187 F CB -0.115 38.758 39.000 -0.212 0.000 1.031 187 F HN 0.233 nan 8.300 nan 0.000 0.500 188 A N -0.095 122.632 122.820 -0.155 0.000 2.218 188 A HA 0.347 4.667 4.320 -0.000 0.000 0.209 188 A C 1.762 179.305 177.584 -0.069 0.000 1.168 188 A CA 0.726 52.646 52.037 -0.195 0.000 0.804 188 A CB -0.864 17.914 19.000 -0.371 0.000 0.834 188 A HN 0.474 nan 8.150 nan 0.000 0.482 189 G N 0.261 109.043 108.800 -0.030 0.000 2.246 189 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.273 189 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.273 189 G C -0.118 174.784 174.900 0.004 0.000 1.055 189 G CA 0.464 45.563 45.100 -0.003 0.000 0.851 189 G HN 0.675 nan 8.290 nan 0.000 0.500 190 E N -0.891 119.314 120.200 0.008 0.000 2.410 190 E HA 0.373 4.723 4.350 -0.000 0.000 0.255 190 E C 0.374 176.990 176.600 0.027 0.000 1.194 190 E CA -0.031 56.388 56.400 0.031 0.000 0.955 190 E CB 0.412 30.150 29.700 0.063 0.000 0.988 190 E HN 0.273 nan 8.360 nan 0.000 0.461 191 Q N 2.215 122.034 119.800 0.031 0.000 2.363 191 Q HA 0.264 4.604 4.340 -0.000 0.000 0.265 191 Q C -2.405 173.612 176.000 0.027 0.000 1.032 191 Q CA -1.545 54.273 55.803 0.024 0.000 0.746 191 Q CB 0.949 29.699 28.738 0.020 0.000 1.237 191 Q HN 0.248 nan 8.270 nan 0.000 0.475 192 P HA 0.661 nan 4.420 nan 0.000 0.283 192 P C -1.301 176.014 177.300 0.024 0.000 1.278 192 P CA -0.539 62.574 63.100 0.021 0.000 0.834 192 P CB 1.638 33.349 31.700 0.017 0.000 1.150 193 S N -1.342 114.369 115.700 0.018 0.000 2.597 193 S HA 0.327 4.797 4.470 -0.000 0.000 0.274 193 S C -0.926 173.680 174.600 0.010 0.000 1.132 193 S CA -0.913 57.296 58.200 0.015 0.000 0.835 193 S CB 0.497 63.705 63.200 0.013 0.000 1.092 193 S HN 0.205 nan 8.310 nan 0.000 0.457 194 V N 3.077 122.994 119.914 0.005 0.000 2.546 194 V HA 0.464 4.584 4.120 -0.000 0.000 0.284 194 V C -1.949 174.153 176.094 0.013 0.000 1.050 194 V CA -1.593 60.710 62.300 0.005 0.000 0.981 194 V CB 0.802 32.625 31.823 -0.001 0.000 0.990 194 V HN 0.833 nan 8.190 nan 0.000 0.474 195 P HA 0.024 nan 4.420 nan 0.000 0.266 195 P C 0.705 178.042 177.300 0.062 0.000 1.195 195 P CA 0.133 63.255 63.100 0.036 0.000 0.768 195 P CB 0.844 32.561 31.700 0.030 0.000 0.838 196 E N 3.043 123.307 120.200 0.107 0.000 2.171 196 E HA -0.244 4.106 4.350 -0.000 0.000 0.197 196 E C 1.649 178.387 176.600 0.229 0.000 0.997 196 E CA 1.552 58.082 56.400 0.216 0.000 0.810 196 E CB -0.322 29.539 29.700 0.268 0.000 0.738 196 E HN 0.531 nan 8.360 nan 0.000 0.467 197 A N 0.174 123.077 122.820 0.138 0.000 2.209 197 A HA -0.022 4.298 4.320 -0.000 0.000 0.212 197 A C 1.777 179.375 177.584 0.022 0.000 1.158 197 A CA 0.519 52.613 52.037 0.095 0.000 0.742 197 A CB 0.030 19.071 19.000 0.069 0.000 0.790 197 A HN 0.071 nan 8.150 nan 0.000 0.472 198 R N -1.933 118.573 120.500 0.011 0.000 2.394 198 R HA 0.150 4.490 4.340 -0.000 0.000 0.220 198 R C 1.685 177.953 176.300 -0.053 0.000 0.887 198 R CA 0.696 56.780 56.100 -0.026 0.000 1.034 198 R CB -0.882 29.411 30.300 -0.013 0.000 1.179 198 R HN 0.333 nan 8.270 nan 0.000 0.561 199 V N 1.645 121.533 119.914 -0.044 0.000 2.332 199 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 199 V C 2.195 178.207 176.094 -0.137 0.000 1.055 199 V CA 1.600 63.864 62.300 -0.060 0.000 1.038 199 V CB -0.284 31.532 31.823 -0.011 0.000 0.651 199 V HN 0.229 nan 8.190 nan 0.000 0.450 200 L N -0.403 120.636 121.223 -0.307 0.000 1.989 200 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 200 L C 2.420 179.185 176.870 -0.174 0.000 1.071 200 L CA 2.516 57.147 54.840 -0.349 0.000 0.749 200 L CB -0.641 41.068 42.059 -0.583 0.000 0.890 200 L HN 0.385 nan 8.230 nan 0.000 0.431 201 D N -0.838 119.481 120.400 -0.135 0.000 2.123 201 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 201 D C 2.056 178.355 176.300 -0.002 0.000 0.992 201 D CA 1.695 55.663 54.000 -0.054 0.000 0.833 201 D CB -0.153 40.618 40.800 -0.049 0.000 0.954 201 D HN 0.321 nan 8.370 nan 0.000 0.455 202 T N 0.746 115.290 114.554 -0.018 0.000 2.674 202 T HA -0.086 4.264 4.350 -0.000 0.000 0.265 202 T C 2.214 176.964 174.700 0.084 0.000 1.039 202 T CA 0.708 62.820 62.100 0.019 0.000 1.150 202 T CB -0.312 68.555 68.868 -0.000 0.000 0.864 202 T HN 0.126 nan 8.240 nan 0.000 0.427 203 L N 0.701 121.951 121.223 0.046 0.000 2.056 203 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 203 L C 2.714 179.641 176.870 0.096 0.000 1.078 203 L CA 0.789 55.684 54.840 0.092 0.000 0.749 203 L CB -0.777 41.272 42.059 -0.016 0.000 0.901 203 L HN 0.127 nan 8.230 nan 0.000 0.433 204 V N -0.392 119.521 119.914 -0.002 0.000 2.332 204 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 204 V C 2.577 178.752 176.094 0.135 0.000 1.055 204 V CA 2.111 64.426 62.300 0.025 0.000 1.038 204 V CB -0.922 30.912 31.823 0.019 0.000 0.651 204 V HN 0.567 nan 8.190 nan 0.000 0.450 205 H N 0.042 119.147 119.070 0.059 0.000 2.353 205 H HA -0.133 4.423 4.556 -0.000 0.000 0.300 205 H C 2.262 177.637 175.328 0.079 0.000 1.090 205 H CA 2.023 58.108 56.048 0.062 0.000 1.327 205 H CB 0.097 29.880 29.762 0.035 0.000 1.383 205 H HN 0.283 nan 8.280 nan 0.000 0.508 206 I N -0.118 120.564 120.570 0.187 0.000 2.252 206 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 206 I C 2.367 178.499 176.117 0.024 0.000 1.102 206 I CA 0.539 61.903 61.300 0.106 0.000 1.385 206 I CB -1.720 36.383 38.000 0.171 0.000 1.064 206 I HN 0.284 nan 8.210 nan 0.000 0.414 207 W N 1.065 122.262 121.300 -0.171 0.000 2.354 207 W HA -0.122 4.537 4.660 -0.000 0.000 0.315 207 W C 2.812 179.102 176.519 -0.382 0.000 1.206 207 W CA 1.077 58.239 57.345 -0.306 0.000 1.290 207 W CB -1.357 27.911 29.460 -0.320 0.000 1.152 207 W HN -0.148 nan 8.180 nan 0.000 0.489 208 V N 0.499 120.406 119.914 -0.013 0.000 2.295 208 V HA -0.338 3.782 4.120 -0.000 0.000 0.246 208 V C 2.443 178.551 176.094 0.024 0.000 1.049 208 V CA 2.719 65.043 62.300 0.039 0.000 1.024 208 V CB -1.690 30.191 31.823 0.096 0.000 0.648 208 V HN 0.386 nan 8.190 nan 0.000 0.447 209 T N -1.059 113.405 114.554 -0.150 0.000 2.821 209 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 209 T C 1.958 176.584 174.700 -0.123 0.000 1.046 209 T CA 1.653 63.661 62.100 -0.154 0.000 1.139 209 T CB -0.568 68.121 68.868 -0.299 0.000 0.871 209 T HN 0.611 nan 8.240 nan 0.000 0.454 210 S N 1.069 116.663 115.700 -0.177 0.000 2.436 210 S HA 0.138 4.608 4.470 -0.000 0.000 0.228 210 S C 2.034 176.476 174.600 -0.264 0.000 1.014 210 S CA 0.279 58.357 58.200 -0.203 0.000 0.950 210 S CB -0.730 62.326 63.200 -0.239 0.000 0.784 210 S HN 0.559 nan 8.310 nan 0.000 0.504 211 I N -0.557 119.799 120.570 -0.356 0.000 2.400 211 I HA 0.023 4.193 4.170 -0.000 0.000 0.248 211 I C 1.595 177.383 176.117 -0.548 0.000 1.109 211 I CA 1.005 61.980 61.300 -0.541 0.000 1.425 211 I CB -0.081 37.412 38.000 -0.845 0.000 1.094 211 I HN 0.261 nan 8.210 nan 0.000 0.425 212 Y N 0.548 120.788 120.300 -0.100 0.000 2.449 212 Y HA 0.323 4.873 4.550 -0.000 0.000 0.254 212 Y C 1.595 177.466 175.900 -0.048 0.000 1.140 212 Y CA -0.492 57.581 58.100 -0.044 0.000 1.272 212 Y CB -0.207 38.246 38.460 -0.011 0.000 1.114 212 Y HN -0.045 nan 8.280 nan 0.000 0.525 213 G N 0.551 109.369 108.800 0.030 0.000 2.406 213 G HA2 0.071 4.031 3.960 -0.000 0.000 0.251 213 G HA3 0.071 4.031 3.960 -0.000 0.000 0.251 213 G C 0.579 175.473 174.900 -0.009 0.000 1.271 213 G CA -0.124 44.980 45.100 0.006 0.000 0.859 213 G HN 0.211 nan 8.290 nan 0.000 0.540 214 E N 1.276 121.478 120.200 0.004 0.000 2.170 214 E HA 0.012 4.362 4.350 -0.000 0.000 0.191 214 E C 0.875 177.467 176.600 -0.014 0.000 0.981 214 E CA 0.759 57.157 56.400 -0.003 0.000 0.830 214 E CB 0.145 29.849 29.700 0.007 0.000 0.775 214 E HN 0.637 nan 8.360 nan 0.000 0.470 215 N N 0.000 118.692 118.700 -0.013 0.000 1.763 215 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 215 N CA 0.000 53.040 53.050 -0.016 0.000 0.885 215 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 215 N HN 0.000 nan 8.380 nan 0.000 0.667