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 2q6g_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGFRKMAFPS GKVEGCMVQV TCGTTTLNGL WLDDTVYCPR AVICTAEDML DATA SEQUENCE NPNYEDLLIR KSNHSFLVQA GNVQLRVIGH SMQNCLLRLK VDTSNPKTPK DATA SEQUENCE YKFVRIQPGQ TFSVLACYNG SPSGVYQCAM RPNHTIKGSF LNGSCGSVGF DATA SEQUENCE NIDYDCVSFC YMHHMELPTG VHAGTDLEGK FYGPFVDRQT AQAAGTDTTI DATA SEQUENCE TLNVLAWLYA AVINGDRWFL NRFTTTLNDF NLVAMKYNYE PLTQDHVDIL DATA SEQUENCE GPLSAQTGIA VLDMCAALKE LLQNGMNGRT ILGSTILEDE FTPFDVVRQC DATA SEQUENCE SGVTF 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.638 174.600 0.063 0.000 1.055 1 S CA 0.000 58.225 58.200 0.041 0.000 1.107 1 S CB 0.000 63.216 63.200 0.027 0.000 0.593 2 G N 0.615 109.460 108.800 0.074 0.000 2.719 2 G HA2 0.618 4.579 3.960 0.000 0.000 0.298 2 G HA3 0.618 4.579 3.960 0.000 0.000 0.298 2 G C -1.405 173.574 174.900 0.132 0.000 1.433 2 G CA -0.514 44.649 45.100 0.105 0.000 1.034 2 G HN 0.179 nan 8.290 nan 0.000 0.517 3 F N 3.293 123.261 119.950 0.029 0.000 2.377 3 F HA 0.439 4.966 4.527 0.000 0.000 0.360 3 F C 1.184 177.071 175.800 0.146 0.000 1.147 3 F CA -0.553 57.461 58.000 0.024 0.000 1.170 3 F CB 0.329 39.304 39.000 -0.042 0.000 1.339 3 F HN 0.270 nan 8.300 nan 0.000 0.552 4 R N 2.522 122.989 120.500 -0.056 0.000 2.606 4 R HA 0.405 4.746 4.340 0.000 0.000 0.249 4 R C -0.116 176.268 176.300 0.141 0.000 1.127 4 R CA -1.249 54.894 56.100 0.072 0.000 1.133 4 R CB 0.682 30.988 30.300 0.009 0.000 1.243 4 R HN 0.157 nan 8.270 nan 0.000 0.558 5 K N 2.167 122.651 120.400 0.141 0.000 2.187 5 K HA 0.169 4.490 4.320 0.000 0.000 0.242 5 K C -0.138 176.463 176.600 0.002 0.000 1.179 5 K CA 0.099 56.441 56.287 0.092 0.000 1.097 5 K CB 0.224 32.690 32.500 -0.057 0.000 1.634 5 K HN 0.428 nan 8.250 nan 0.000 0.335 6 M N 1.527 121.115 119.600 -0.020 0.000 2.238 6 M HA 0.066 4.546 4.480 0.000 0.000 0.350 6 M C 0.484 176.691 176.300 -0.154 0.000 1.321 6 M CA 0.191 55.430 55.300 -0.101 0.000 1.097 6 M CB 0.604 33.108 32.600 -0.161 0.000 1.713 6 M HN 0.348 nan 8.290 nan 0.000 0.455 7 A N 3.840 126.577 122.820 -0.138 0.000 2.330 7 A HA 0.785 5.106 4.320 0.000 0.000 0.329 7 A C -0.801 176.691 177.584 -0.153 0.000 1.135 7 A CA -0.674 51.263 52.037 -0.167 0.000 0.817 7 A CB 0.707 19.660 19.000 -0.078 0.000 1.269 7 A HN 0.637 nan 8.150 nan 0.000 0.469 8 F N 0.986 120.861 119.950 -0.125 0.000 2.459 8 F HA 0.345 4.872 4.527 0.000 0.000 0.346 8 F C -1.667 174.148 175.800 0.026 0.000 1.128 8 F CA -1.086 56.847 58.000 -0.112 0.000 1.268 8 F CB 0.140 39.018 39.000 -0.204 0.000 1.161 8 F HN 0.303 nan 8.300 nan 0.000 0.583 9 P HA -0.004 nan 4.420 nan 0.000 0.265 9 P C 0.047 177.487 177.300 0.233 0.000 1.193 9 P CA 0.312 63.533 63.100 0.202 0.000 0.765 9 P CB 0.569 32.387 31.700 0.197 0.000 0.823 10 S N 0.790 116.609 115.700 0.199 0.000 2.540 10 S HA 0.108 4.578 4.470 0.000 0.000 0.218 10 S C 1.966 176.588 174.600 0.036 0.000 0.977 10 S CA 0.254 58.564 58.200 0.184 0.000 0.918 10 S CB -0.645 62.696 63.200 0.235 0.000 0.806 10 S HN 0.475 nan 8.310 nan 0.000 0.496 11 G N 3.006 111.831 108.800 0.042 0.000 2.553 11 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 11 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 11 G C 1.442 176.321 174.900 -0.036 0.000 1.195 11 G CA 1.065 46.173 45.100 0.013 0.000 0.779 11 G HN 0.560 nan 8.290 nan 0.000 0.577 12 K N -0.333 120.025 120.400 -0.069 0.000 2.160 12 K HA -0.043 4.277 4.320 0.000 0.000 0.206 12 K C 2.506 179.014 176.600 -0.153 0.000 1.047 12 K CA 1.165 57.386 56.287 -0.109 0.000 0.930 12 K CB -0.135 32.285 32.500 -0.134 0.000 0.720 12 K HN 0.308 nan 8.250 nan 0.000 0.450 13 V N 1.021 120.780 119.914 -0.259 0.000 2.725 13 V HA -0.112 4.008 4.120 0.000 0.000 0.247 13 V C 1.713 177.757 176.094 -0.084 0.000 1.058 13 V CA 1.236 63.395 62.300 -0.235 0.000 1.080 13 V CB -0.229 31.222 31.823 -0.621 0.000 0.713 13 V HN 0.275 nan 8.190 nan 0.000 0.465 14 E N 1.111 121.276 120.200 -0.058 0.000 2.160 14 E HA -0.159 4.192 4.350 0.000 0.000 0.195 14 E C 2.090 178.695 176.600 0.008 0.000 0.991 14 E CA 1.262 57.660 56.400 -0.002 0.000 0.810 14 E CB -0.324 29.386 29.700 0.017 0.000 0.742 14 E HN 0.627 nan 8.360 nan 0.000 0.466 15 G N -0.332 108.460 108.800 -0.013 0.000 3.061 15 G HA2 -0.083 3.877 3.960 0.000 0.000 0.208 15 G HA3 -0.083 3.877 3.960 0.000 0.000 0.208 15 G C 0.869 175.754 174.900 -0.025 0.000 1.175 15 G CA 0.043 45.133 45.100 -0.018 0.000 0.812 15 G HN 0.251 nan 8.290 nan 0.000 0.523 16 C N -0.056 119.249 119.300 0.008 0.000 3.642 16 C HA 0.425 4.886 4.460 0.000 0.000 0.305 16 C C 0.383 175.428 174.990 0.093 0.000 1.492 16 C CA -0.816 58.222 59.018 0.033 0.000 1.809 16 C CB -0.481 27.246 27.740 -0.020 0.000 2.639 16 C HN 0.258 nan 8.230 nan 0.000 0.672 17 M N 2.743 122.387 119.600 0.073 0.000 2.146 17 M HA 0.483 4.963 4.480 0.000 0.000 0.357 17 M C -0.167 176.181 176.300 0.080 0.000 1.261 17 M CA 0.167 55.498 55.300 0.052 0.000 1.106 17 M CB 0.480 33.097 32.600 0.028 0.000 1.612 17 M HN 0.213 nan 8.290 nan 0.000 0.470 18 V N 1.685 121.620 119.914 0.036 0.000 3.102 18 V HA 0.669 4.789 4.120 0.000 0.000 0.312 18 V C -0.829 175.239 176.094 -0.043 0.000 1.135 18 V CA -1.041 61.254 62.300 -0.008 0.000 1.022 18 V CB 2.075 33.842 31.823 -0.093 0.000 1.056 18 V HN 0.883 nan 8.190 nan 0.000 0.436 19 Q N 1.252 121.023 119.800 -0.048 0.000 2.241 19 Q HA 0.735 5.075 4.340 0.000 0.000 0.254 19 Q C -1.642 174.323 176.000 -0.058 0.000 0.917 19 Q CA -0.597 55.183 55.803 -0.038 0.000 0.919 19 Q CB 2.013 30.744 28.738 -0.011 0.000 1.237 19 Q HN 0.803 nan 8.270 nan 0.000 0.434 20 V N 3.307 123.194 119.914 -0.045 0.000 2.540 20 V HA 0.511 4.631 4.120 0.000 0.000 0.302 20 V C -0.667 175.433 176.094 0.010 0.000 1.035 20 V CA -0.606 61.675 62.300 -0.032 0.000 0.873 20 V CB 2.090 33.880 31.823 -0.055 0.000 0.992 20 V HN 0.904 nan 8.190 nan 0.000 0.428 21 T N 3.096 117.669 114.554 0.032 0.000 2.879 21 T HA 0.331 4.682 4.350 0.000 0.000 0.290 21 T C -0.828 173.894 174.700 0.037 0.000 0.993 21 T CA -0.297 61.821 62.100 0.030 0.000 0.975 21 T CB 1.297 70.171 68.868 0.010 0.000 0.981 21 T HN 0.650 nan 8.240 nan 0.000 0.439 22 C N 3.949 123.261 119.300 0.020 0.000 2.301 22 C HA 0.724 5.184 4.460 0.000 0.000 0.313 22 C C 1.539 176.496 174.990 -0.055 0.000 1.121 22 C CA 0.708 59.700 59.018 -0.044 0.000 1.507 22 C CB -1.104 26.621 27.740 -0.024 0.000 1.975 22 C HN 1.264 nan 8.230 nan 0.000 0.425 23 G N 4.266 113.025 108.800 -0.069 0.000 2.687 23 G HA2 -0.322 3.638 3.960 0.000 0.000 0.303 23 G HA3 -0.322 3.638 3.960 0.000 0.000 0.303 23 G C 1.024 175.907 174.900 -0.028 0.000 1.209 23 G CA 1.018 46.085 45.100 -0.054 0.000 0.968 23 G HN 0.678 nan 8.290 nan 0.000 0.549 24 T N 1.056 115.599 114.554 -0.019 0.000 3.040 24 T HA 0.442 4.793 4.350 0.000 0.000 0.266 24 T C 0.636 175.339 174.700 0.005 0.000 1.005 24 T CA 1.455 63.552 62.100 -0.006 0.000 0.906 24 T CB -0.128 68.736 68.868 -0.005 0.000 1.082 24 T HN 0.638 nan 8.240 nan 0.000 0.531 25 T N 1.790 116.347 114.554 0.006 0.000 2.743 25 T HA 0.487 4.837 4.350 0.000 0.000 0.293 25 T C -0.278 174.436 174.700 0.024 0.000 0.945 25 T CA -0.119 61.993 62.100 0.019 0.000 1.030 25 T CB 1.355 70.237 68.868 0.023 0.000 0.912 25 T HN 0.057 nan 8.240 nan 0.000 0.483 26 T N 3.472 118.043 114.554 0.029 0.000 2.893 26 T HA 0.765 5.115 4.350 0.000 0.000 0.291 26 T C -1.271 173.444 174.700 0.025 0.000 1.028 26 T CA -0.656 61.461 62.100 0.027 0.000 0.995 26 T CB 0.500 69.386 68.868 0.031 0.000 1.051 26 T HN 0.516 nan 8.240 nan 0.000 0.470 27 L N 1.768 122.994 121.223 0.005 0.000 2.947 27 L HA 0.722 5.063 4.340 0.000 0.000 0.272 27 L C -1.038 175.805 176.870 -0.045 0.000 1.071 27 L CA -1.152 53.676 54.840 -0.020 0.000 0.987 27 L CB 0.621 42.651 42.059 -0.049 0.000 1.577 27 L HN 0.405 nan 8.230 nan 0.000 0.373 28 N N -0.180 118.471 118.700 -0.081 0.000 2.509 28 N HA 0.706 5.446 4.740 0.000 0.000 0.287 28 N C -0.500 174.942 175.510 -0.114 0.000 1.121 28 N CA 0.155 53.151 53.050 -0.090 0.000 0.977 28 N CB 1.839 40.263 38.487 -0.106 0.000 1.167 28 N HN 1.021 nan 8.380 nan 0.000 0.476 29 G N 0.274 109.015 108.800 -0.098 0.000 2.563 29 G HA2 0.493 4.454 3.960 0.000 0.000 0.302 29 G HA3 0.493 4.454 3.960 0.000 0.000 0.302 29 G C -1.199 173.652 174.900 -0.081 0.000 1.301 29 G CA -0.531 44.502 45.100 -0.110 0.000 0.965 29 G HN 0.394 nan 8.290 nan 0.000 0.480 30 L N 1.776 122.951 121.223 -0.079 0.000 2.265 30 L HA 0.449 4.789 4.340 0.000 0.000 0.289 30 L C -1.237 175.680 176.870 0.079 0.000 1.033 30 L CA -0.853 53.938 54.840 -0.082 0.000 0.814 30 L CB 1.197 43.097 42.059 -0.264 0.000 1.203 30 L HN 0.642 nan 8.230 nan 0.000 0.423 31 W N 8.170 129.393 121.300 -0.129 0.000 2.288 31 W HA 0.501 5.161 4.660 0.000 0.000 0.325 31 W C -1.650 174.818 176.519 -0.086 0.000 1.019 31 W CA -1.182 56.103 57.345 -0.100 0.000 1.403 31 W CB 0.530 29.939 29.460 -0.085 0.000 1.226 31 W HN 0.262 nan 8.180 nan 0.000 0.391 32 L N 7.900 129.225 121.223 0.170 0.000 2.356 32 L HA 0.305 4.645 4.340 0.000 0.000 0.277 32 L C 0.513 177.437 176.870 0.090 0.000 0.996 32 L CA -0.843 53.988 54.840 -0.013 0.000 0.822 32 L CB 1.596 43.580 42.059 -0.124 0.000 1.256 32 L HN 0.374 nan 8.230 nan 0.000 0.413 33 D N 1.815 122.208 120.400 -0.012 0.000 3.321 33 D HA -0.266 4.374 4.640 0.000 0.000 0.178 33 D C 0.257 176.637 176.300 0.134 0.000 1.208 33 D CA 2.016 56.039 54.000 0.037 0.000 1.074 33 D CB -0.150 40.714 40.800 0.107 0.000 0.560 33 D HN 0.950 nan 8.370 nan 0.000 0.618 34 D N 0.743 121.229 120.400 0.142 0.000 2.690 34 D HA 0.184 4.825 4.640 0.000 0.000 0.236 34 D C -0.416 175.937 176.300 0.088 0.000 1.218 34 D CA 0.056 54.158 54.000 0.170 0.000 0.829 34 D CB -0.278 40.577 40.800 0.092 0.000 1.009 34 D HN 0.146 nan 8.370 nan 0.000 0.482 35 T N -0.934 113.677 114.554 0.096 0.000 2.933 35 T HA 0.452 4.802 4.350 0.000 0.000 0.305 35 T C -0.770 173.820 174.700 -0.184 0.000 1.092 35 T CA -0.655 61.358 62.100 -0.145 0.000 1.008 35 T CB 2.417 71.108 68.868 -0.295 0.000 1.102 35 T HN -0.102 nan 8.240 nan 0.000 0.469 36 V N 2.971 122.653 119.914 -0.387 0.000 2.487 36 V HA 0.513 4.634 4.120 0.000 0.000 0.298 36 V C -1.399 174.403 176.094 -0.487 0.000 1.028 36 V CA -0.869 61.232 62.300 -0.331 0.000 0.860 36 V CB 1.174 32.797 31.823 -0.333 0.000 0.991 36 V HN 0.831 nan 8.190 nan 0.000 0.427 37 Y N 3.597 123.807 120.300 -0.151 0.000 2.360 37 Y HA 0.725 5.275 4.550 0.000 0.000 0.337 37 Y C 0.405 176.168 175.900 -0.228 0.000 1.039 37 Y CA -0.603 57.383 58.100 -0.190 0.000 1.109 37 Y CB 1.836 40.160 38.460 -0.226 0.000 1.201 37 Y HN 0.878 nan 8.280 nan 0.000 0.458 38 C N 1.319 120.565 119.300 -0.089 0.000 3.311 38 C HA 0.662 5.122 4.460 0.000 0.000 0.325 38 C C -3.136 171.753 174.990 -0.168 0.000 1.352 38 C CA -2.685 56.238 59.018 -0.159 0.000 1.308 38 C CB 1.730 29.375 27.740 -0.157 0.000 1.619 38 C HN 0.519 nan 8.230 nan 0.000 0.469 39 P HA 0.268 nan 4.420 nan 0.000 0.271 39 P C 0.769 178.030 177.300 -0.064 0.000 1.216 39 P CA -0.068 62.902 63.100 -0.217 0.000 0.771 39 P CB 0.497 31.891 31.700 -0.510 0.000 0.864 40 R N 3.200 123.684 120.500 -0.027 0.000 2.241 40 R HA -0.112 4.228 4.340 0.000 0.000 0.224 40 R C 1.575 177.980 176.300 0.175 0.000 1.101 40 R CA 1.444 57.554 56.100 0.017 0.000 0.995 40 R CB -1.233 28.984 30.300 -0.138 0.000 0.870 40 R HN 0.366 nan 8.270 nan 0.000 0.463 41 A N 1.464 124.382 122.820 0.162 0.000 2.139 41 A HA -0.126 4.194 4.320 0.000 0.000 0.221 41 A C 2.253 179.937 177.584 0.167 0.000 1.159 41 A CA 1.465 53.653 52.037 0.252 0.000 0.662 41 A CB -0.539 18.559 19.000 0.163 0.000 0.796 41 A HN 0.280 nan 8.150 nan 0.000 0.463 42 V N 0.942 120.926 119.914 0.117 0.000 2.407 42 V HA -0.191 3.930 4.120 0.000 0.000 0.248 42 V C 1.984 178.153 176.094 0.125 0.000 1.055 42 V CA 2.032 64.393 62.300 0.101 0.000 1.049 42 V CB -0.421 31.459 31.823 0.095 0.000 0.662 42 V HN 0.717 nan 8.190 nan 0.000 0.455 43 I N -1.966 118.709 120.570 0.175 0.000 3.686 43 I HA 0.159 4.329 4.170 0.000 0.000 0.308 43 I C 0.723 176.876 176.117 0.060 0.000 1.254 43 I CA -0.310 61.062 61.300 0.119 0.000 1.175 43 I CB -1.131 36.971 38.000 0.170 0.000 1.009 43 I HN 0.150 nan 8.210 nan 0.000 0.459 44 C N 0.803 120.145 119.300 0.070 0.000 2.398 44 C HA 0.570 5.030 4.460 0.000 0.000 0.364 44 C C 0.907 175.897 174.990 -0.000 0.000 1.219 44 C CA 0.037 59.065 59.018 0.015 0.000 2.312 44 C CB 1.367 29.134 27.740 0.045 0.000 2.428 44 C HN 0.566 nan 8.230 nan 0.000 0.564 45 T N 0.343 114.884 114.554 -0.022 0.000 2.932 45 T HA 0.516 4.866 4.350 0.000 0.000 0.289 45 T C 0.897 175.589 174.700 -0.013 0.000 1.039 45 T CA 0.183 62.271 62.100 -0.019 0.000 1.024 45 T CB 1.387 70.236 68.868 -0.032 0.000 1.090 45 T HN 0.804 nan 8.240 nan 0.000 0.496 46 A N 2.200 125.017 122.820 -0.006 0.000 1.958 46 A HA -0.106 4.214 4.320 0.000 0.000 0.221 46 A C 1.962 179.543 177.584 -0.005 0.000 1.178 46 A CA 2.172 54.209 52.037 -0.000 0.000 0.642 46 A CB -0.568 18.434 19.000 0.002 0.000 0.816 46 A HN 0.904 nan 8.150 nan 0.000 0.453 47 E N -0.572 119.620 120.200 -0.013 0.000 2.489 47 E HA -0.039 4.311 4.350 0.000 0.000 0.193 47 E C -0.498 176.088 176.600 -0.023 0.000 1.057 47 E CA 0.752 57.143 56.400 -0.015 0.000 0.866 47 E CB -0.133 29.557 29.700 -0.016 0.000 0.916 47 E HN 0.396 nan 8.360 nan 0.000 0.500 48 D N 0.488 120.869 120.400 -0.032 0.000 2.795 48 D HA 0.282 4.922 4.640 0.000 0.000 0.335 48 D C 0.069 176.334 176.300 -0.060 0.000 1.262 48 D CA -0.209 53.760 54.000 -0.053 0.000 0.885 48 D CB -0.093 40.663 40.800 -0.073 0.000 1.047 48 D HN 0.032 nan 8.370 nan 0.000 0.500 49 M N 0.399 119.982 119.600 -0.029 0.000 2.300 49 M HA 0.177 4.658 4.480 0.000 0.000 0.313 49 M C 1.455 177.759 176.300 0.006 0.000 0.988 49 M CA -0.148 55.148 55.300 -0.007 0.000 1.012 49 M CB 1.335 33.946 32.600 0.019 0.000 1.586 49 M HN 0.211 nan 8.290 nan 0.000 0.562 50 L N 0.408 121.627 121.223 -0.007 0.000 2.062 50 L HA 0.058 4.398 4.340 0.000 0.000 0.202 50 L C 0.717 177.588 176.870 0.002 0.000 1.079 50 L CA 1.422 56.264 54.840 0.003 0.000 0.755 50 L CB 0.229 42.287 42.059 -0.002 0.000 0.913 50 L HN 0.347 nan 8.230 nan 0.000 0.445 51 N N -0.145 118.542 118.700 -0.022 0.000 2.703 51 N HA 0.258 4.998 4.740 0.000 0.000 0.283 51 N C -2.545 172.917 175.510 -0.080 0.000 1.851 51 N CA -1.325 51.712 53.050 -0.022 0.000 0.826 51 N CB 0.912 39.393 38.487 -0.011 0.000 1.239 51 N HN 0.067 nan 8.380 nan 0.000 0.495 52 P HA 0.002 nan 4.420 nan 0.000 0.266 52 P C -0.886 176.168 177.300 -0.412 0.000 1.215 52 P CA -0.033 62.847 63.100 -0.367 0.000 0.763 52 P CB 0.330 31.646 31.700 -0.640 0.000 0.806 53 N N 3.303 121.861 118.700 -0.236 0.000 2.448 53 N HA 0.016 4.756 4.740 0.000 0.000 0.250 53 N C 0.511 175.942 175.510 -0.131 0.000 1.136 53 N CA 0.040 53.025 53.050 -0.108 0.000 0.953 53 N CB 0.189 38.651 38.487 -0.040 0.000 1.251 53 N HN 0.286 nan 8.380 nan 0.000 0.502 54 Y N 2.735 123.054 120.300 0.033 0.000 2.097 54 Y HA -0.223 4.328 4.550 0.000 0.000 0.282 54 Y C 1.901 177.828 175.900 0.045 0.000 1.152 54 Y CA 1.436 59.561 58.100 0.043 0.000 1.136 54 Y CB -0.052 38.438 38.460 0.050 0.000 0.975 54 Y HN 0.506 nan 8.280 nan 0.000 0.498 55 E N 0.063 120.380 120.200 0.196 0.000 2.136 55 E HA -0.260 4.090 4.350 0.000 0.000 0.202 55 E C 1.660 178.313 176.600 0.088 0.000 1.019 55 E CA 1.914 58.389 56.400 0.125 0.000 0.819 55 E CB -0.387 29.367 29.700 0.091 0.000 0.739 55 E HN 0.482 nan 8.360 nan 0.000 0.458 56 D N -0.726 119.708 120.400 0.057 0.000 2.137 56 D HA -0.014 4.627 4.640 0.000 0.000 0.202 56 D C 1.671 177.985 176.300 0.024 0.000 0.970 56 D CA 0.577 54.595 54.000 0.030 0.000 0.837 56 D CB 0.069 40.872 40.800 0.005 0.000 0.981 56 D HN 0.067 nan 8.370 nan 0.000 0.475 57 L N 0.059 121.288 121.223 0.009 0.000 2.131 57 L HA -0.119 4.222 4.340 0.000 0.000 0.210 57 L C 2.125 179.019 176.870 0.040 0.000 1.092 57 L CA 0.327 55.166 54.840 -0.002 0.000 0.759 57 L CB -0.226 41.808 42.059 -0.042 0.000 0.903 57 L HN 0.197 nan 8.230 nan 0.000 0.435 58 L N -0.596 120.687 121.223 0.099 0.000 2.179 58 L HA -0.108 4.233 4.340 0.000 0.000 0.208 58 L C 2.255 179.209 176.870 0.140 0.000 1.096 58 L CA 1.385 56.314 54.840 0.148 0.000 0.779 58 L CB -0.321 41.863 42.059 0.208 0.000 0.922 58 L HN 0.071 nan 8.230 nan 0.000 0.443 59 I N -0.082 120.550 120.570 0.103 0.000 2.361 59 I HA -0.235 3.935 4.170 0.000 0.000 0.251 59 I C 1.948 178.105 176.117 0.068 0.000 1.133 59 I CA 1.235 62.589 61.300 0.091 0.000 1.413 59 I CB -0.811 37.224 38.000 0.058 0.000 1.073 59 I HN 0.306 nan 8.210 nan 0.000 0.424 60 R N 0.148 120.666 120.500 0.031 0.000 2.356 60 R HA 0.083 4.423 4.340 0.000 0.000 0.234 60 R C 0.159 176.436 176.300 -0.039 0.000 0.929 60 R CA 0.089 56.188 56.100 -0.001 0.000 1.084 60 R CB 0.195 30.485 30.300 -0.018 0.000 1.105 60 R HN 0.054 nan 8.270 nan 0.000 0.515 61 K N 0.412 120.784 120.400 -0.046 0.000 2.156 61 K HA 0.400 4.720 4.320 0.000 0.000 0.250 61 K C -0.005 176.508 176.600 -0.146 0.000 0.955 61 K CA -0.372 55.803 56.287 -0.187 0.000 0.855 61 K CB 2.003 34.311 32.500 -0.320 0.000 1.101 61 K HN 0.053 nan 8.250 nan 0.000 0.434 62 S N -0.088 115.486 115.700 -0.210 0.000 2.704 62 S HA 0.333 4.804 4.470 0.000 0.000 0.296 62 S C 0.566 175.109 174.600 -0.095 0.000 1.138 62 S CA -0.758 57.433 58.200 -0.015 0.000 0.875 62 S CB 1.104 64.384 63.200 0.133 0.000 1.151 62 S HN 0.447 nan 8.310 nan 0.000 0.500 63 N N 0.804 119.553 118.700 0.080 0.000 2.192 63 N HA -0.145 4.595 4.740 0.000 0.000 0.188 63 N C 1.169 176.634 175.510 -0.075 0.000 1.013 63 N CA 1.751 54.836 53.050 0.057 0.000 0.863 63 N CB -0.768 37.696 38.487 -0.038 0.000 0.990 63 N HN 0.734 nan 8.380 nan 0.000 0.430 64 H N -0.288 118.775 119.070 -0.011 0.000 2.524 64 H HA 0.162 4.718 4.556 0.000 0.000 0.282 64 H C 1.857 177.108 175.328 -0.129 0.000 1.016 64 H CA 0.715 56.735 56.048 -0.046 0.000 1.270 64 H CB 0.073 29.808 29.762 -0.045 0.000 1.394 64 H HN 0.104 nan 8.280 nan 0.000 0.568 65 S N 0.043 115.637 115.700 -0.177 0.000 2.474 65 S HA -0.019 4.451 4.470 0.000 0.000 0.235 65 S C -0.083 174.194 174.600 -0.539 0.000 0.997 65 S CA 0.534 58.476 58.200 -0.429 0.000 0.949 65 S CB -0.051 62.722 63.200 -0.712 0.000 0.766 65 S HN 0.155 nan 8.310 nan 0.000 0.517 66 F N 1.265 121.155 119.950 -0.099 0.000 2.427 66 F HA 0.523 5.050 4.527 0.000 0.000 0.346 66 F C -0.279 175.464 175.800 -0.095 0.000 1.120 66 F CA -1.347 56.590 58.000 -0.106 0.000 1.033 66 F CB 0.996 39.915 39.000 -0.135 0.000 1.126 66 F HN -0.093 nan 8.300 nan 0.000 0.462 67 L N 5.579 126.853 121.223 0.085 0.000 2.283 67 L HA 0.591 4.931 4.340 0.000 0.000 0.281 67 L C -1.108 175.756 176.870 -0.011 0.000 1.033 67 L CA -0.439 54.411 54.840 0.016 0.000 0.848 67 L CB 0.702 42.760 42.059 -0.002 0.000 1.226 67 L HN 0.350 nan 8.230 nan 0.000 0.429 68 V N 5.619 125.495 119.914 -0.062 0.000 2.350 68 V HA 0.461 4.581 4.120 0.000 0.000 0.276 68 V C -0.030 175.970 176.094 -0.156 0.000 1.028 68 V CA -0.450 61.768 62.300 -0.137 0.000 0.860 68 V CB 1.015 32.698 31.823 -0.234 0.000 0.990 68 V HN 0.744 nan 8.190 nan 0.000 0.453 69 Q N 3.193 122.918 119.800 -0.124 0.000 2.342 69 Q HA 0.830 5.170 4.340 0.000 0.000 0.267 69 Q C -0.568 175.374 176.000 -0.097 0.000 1.038 69 Q CA -0.784 54.959 55.803 -0.100 0.000 0.832 69 Q CB 2.823 31.533 28.738 -0.047 0.000 1.323 69 Q HN 0.796 nan 8.270 nan 0.000 0.448 70 A N 1.523 124.299 122.820 -0.073 0.000 2.410 70 A HA 0.718 5.038 4.320 0.000 0.000 0.289 70 A C 0.377 177.984 177.584 0.038 0.000 1.200 70 A CA 0.194 52.233 52.037 0.003 0.000 0.751 70 A CB 0.464 19.490 19.000 0.043 0.000 1.161 70 A HN 0.916 nan 8.150 nan 0.000 0.459 71 G N 2.749 111.574 108.800 0.042 0.000 2.556 71 G HA2 -0.345 3.615 3.960 0.000 0.000 0.283 71 G HA3 -0.345 3.615 3.960 0.000 0.000 0.283 71 G C 0.768 175.684 174.900 0.026 0.000 1.177 71 G CA 0.500 45.626 45.100 0.042 0.000 0.978 71 G HN 0.809 nan 8.290 nan 0.000 0.554 72 N N 0.193 118.908 118.700 0.026 0.000 2.333 72 N HA 0.050 4.791 4.740 0.000 0.000 0.178 72 N C 1.338 176.853 175.510 0.009 0.000 1.018 72 N CA 1.103 54.164 53.050 0.017 0.000 0.882 72 N CB 0.024 38.523 38.487 0.020 0.000 0.984 72 N HN 0.480 nan 8.380 nan 0.000 0.434 73 V N 1.828 121.751 119.914 0.014 0.000 2.872 73 V HA -0.036 4.084 4.120 0.000 0.000 0.307 73 V C 0.610 176.686 176.094 -0.029 0.000 1.072 73 V CA 0.071 62.373 62.300 0.004 0.000 1.148 73 V CB 0.910 32.748 31.823 0.026 0.000 0.954 73 V HN 0.248 nan 8.190 nan 0.000 0.490 74 Q N 3.102 122.878 119.800 -0.040 0.000 2.322 74 Q HA 0.500 4.841 4.340 0.000 0.000 0.265 74 Q C -1.359 174.579 176.000 -0.104 0.000 0.985 74 Q CA -0.681 55.080 55.803 -0.069 0.000 0.849 74 Q CB 1.441 30.153 28.738 -0.043 0.000 1.274 74 Q HN 0.697 nan 8.270 nan 0.000 0.449 75 L N 4.489 125.602 121.223 -0.182 0.000 2.260 75 L HA 0.423 4.763 4.340 0.000 0.000 0.289 75 L C 0.293 177.058 176.870 -0.176 0.000 1.057 75 L CA -0.375 54.319 54.840 -0.242 0.000 0.811 75 L CB 0.855 42.619 42.059 -0.492 0.000 1.184 75 L HN 0.537 nan 8.230 nan 0.000 0.429 76 R N 3.492 123.921 120.500 -0.119 0.000 2.351 76 R HA 0.227 4.568 4.340 0.000 0.000 0.318 76 R C -0.608 175.627 176.300 -0.109 0.000 1.055 76 R CA -0.352 55.691 56.100 -0.094 0.000 0.968 76 R CB 1.096 31.360 30.300 -0.061 0.000 0.974 76 R HN 0.450 nan 8.270 nan 0.000 0.439 77 V N 7.839 127.689 119.914 -0.107 0.000 2.461 77 V HA 0.226 4.346 4.120 0.000 0.000 0.275 77 V C 0.643 176.689 176.094 -0.081 0.000 1.047 77 V CA -0.201 62.039 62.300 -0.100 0.000 0.955 77 V CB 0.836 32.618 31.823 -0.069 0.000 0.988 77 V HN 0.885 nan 8.190 nan 0.000 0.471 78 I N 4.449 124.981 120.570 -0.063 0.000 3.833 78 I HA 0.804 4.974 4.170 0.000 0.000 0.328 78 I C 0.364 176.469 176.117 -0.020 0.000 1.554 78 I CA -0.043 61.230 61.300 -0.045 0.000 1.116 78 I CB 0.268 38.245 38.000 -0.039 0.000 1.182 78 I HN 0.769 nan 8.210 nan 0.000 0.459 79 G N 1.845 110.647 108.800 0.002 0.000 2.443 79 G HA2 0.403 4.363 3.960 0.000 0.000 0.303 79 G HA3 0.403 4.363 3.960 0.000 0.000 0.303 79 G C -1.682 173.235 174.900 0.028 0.000 1.613 79 G CA -0.579 44.519 45.100 -0.003 0.000 0.879 79 G HN 0.513 nan 8.290 nan 0.000 0.632 80 H N -1.102 117.933 119.070 -0.057 0.000 2.954 80 H HA 0.857 5.413 4.556 0.000 0.000 0.361 80 H C -0.810 174.490 175.328 -0.045 0.000 1.122 80 H CA -0.456 55.535 56.048 -0.095 0.000 1.217 80 H CB 1.758 31.495 29.762 -0.041 0.000 1.776 80 H HN 1.212 nan 8.280 nan 0.000 0.533 81 S N 3.292 118.980 115.700 -0.020 0.000 2.570 81 S HA 0.504 4.974 4.470 0.000 0.000 0.270 81 S C -0.801 173.804 174.600 0.007 0.000 1.149 81 S CA -1.090 57.094 58.200 -0.026 0.000 0.837 81 S CB 2.618 65.784 63.200 -0.057 0.000 1.124 81 S HN 0.773 nan 8.310 nan 0.000 0.465 82 M N 1.963 121.578 119.600 0.025 0.000 2.336 82 M HA 0.508 4.989 4.480 0.000 0.000 0.342 82 M C -1.156 175.147 176.300 0.005 0.000 1.128 82 M CA -0.277 55.034 55.300 0.020 0.000 1.016 82 M CB 1.735 34.363 32.600 0.047 0.000 1.665 82 M HN 0.914 nan 8.290 nan 0.000 0.445 83 Q N 5.167 124.963 119.800 -0.006 0.000 2.490 83 Q HA 0.301 4.642 4.340 0.000 0.000 0.255 83 Q C -0.737 175.239 176.000 -0.040 0.000 0.997 83 Q CA -0.479 55.320 55.803 -0.007 0.000 0.709 83 Q CB 0.672 29.423 28.738 0.022 0.000 1.255 83 Q HN 1.079 nan 8.270 nan 0.000 0.486 84 N N 1.184 119.856 118.700 -0.046 0.000 1.258 84 N HA -0.269 4.471 4.740 0.000 0.000 0.141 84 N C 0.108 175.549 175.510 -0.115 0.000 0.811 84 N CA 1.701 54.708 53.050 -0.071 0.000 0.960 84 N CB -1.312 37.123 38.487 -0.087 0.000 1.205 84 N HN 0.698 nan 8.380 nan 0.000 0.527 85 C N 1.842 121.045 119.300 -0.162 0.000 2.578 85 C HA 0.401 4.861 4.460 0.000 0.000 0.285 85 C C 1.029 175.939 174.990 -0.134 0.000 1.297 85 C CA -0.290 58.600 59.018 -0.212 0.000 1.690 85 C CB -1.785 25.771 27.740 -0.307 0.000 1.773 85 C HN 0.153 nan 8.230 nan 0.000 0.594 86 L N 0.083 121.244 121.223 -0.103 0.000 2.303 86 L HA 0.626 4.966 4.340 0.000 0.000 0.266 86 L C -0.460 176.381 176.870 -0.048 0.000 1.011 86 L CA -0.626 54.176 54.840 -0.063 0.000 0.818 86 L CB 1.364 43.393 42.059 -0.050 0.000 1.326 86 L HN -0.031 nan 8.230 nan 0.000 0.435 87 L N 1.481 122.666 121.223 -0.063 0.000 2.334 87 L HA 0.551 4.891 4.340 0.000 0.000 0.276 87 L C -0.499 176.287 176.870 -0.140 0.000 1.014 87 L CA -0.667 54.117 54.840 -0.093 0.000 0.815 87 L CB 1.861 43.832 42.059 -0.148 0.000 1.268 87 L HN 0.522 nan 8.230 nan 0.000 0.428 88 R N 4.207 124.617 120.500 -0.151 0.000 2.287 88 R HA 0.482 4.822 4.340 0.000 0.000 0.316 88 R C -1.214 174.924 176.300 -0.269 0.000 1.050 88 R CA -0.521 55.433 56.100 -0.243 0.000 0.983 88 R CB 0.874 31.088 30.300 -0.143 0.000 1.140 88 R HN 0.486 nan 8.270 nan 0.000 0.528 89 L N 3.697 124.703 121.223 -0.361 0.000 2.261 89 L HA 0.326 4.666 4.340 0.000 0.000 0.289 89 L C 0.354 177.063 176.870 -0.269 0.000 1.059 89 L CA -0.443 54.190 54.840 -0.345 0.000 0.816 89 L CB 0.595 42.368 42.059 -0.475 0.000 1.191 89 L HN 0.311 nan 8.230 nan 0.000 0.431 90 K N 3.415 123.708 120.400 -0.178 0.000 2.322 90 K HA 0.421 4.741 4.320 0.000 0.000 0.283 90 K C -0.292 176.237 176.600 -0.118 0.000 1.042 90 K CA -0.360 55.849 56.287 -0.130 0.000 0.958 90 K CB 1.800 34.251 32.500 -0.083 0.000 0.984 90 K HN 0.458 nan 8.250 nan 0.000 0.473 91 V N -0.967 118.888 119.914 -0.098 0.000 3.019 91 V HA 0.234 4.354 4.120 0.000 0.000 0.317 91 V C 0.751 176.830 176.094 -0.023 0.000 1.094 91 V CA -0.778 61.463 62.300 -0.097 0.000 1.000 91 V CB 1.787 33.495 31.823 -0.192 0.000 1.060 91 V HN 0.866 nan 8.190 nan 0.000 0.443 92 D N -0.073 120.314 120.400 -0.022 0.000 2.349 92 D HA 0.014 4.654 4.640 0.000 0.000 0.224 92 D C 0.289 176.623 176.300 0.058 0.000 1.029 92 D CA 0.223 54.230 54.000 0.012 0.000 0.879 92 D CB 0.297 41.095 40.800 -0.002 0.000 0.906 92 D HN 0.624 nan 8.370 nan 0.000 0.528 93 T N 0.232 114.853 114.554 0.113 0.000 2.840 93 T HA 0.231 4.581 4.350 0.000 0.000 0.287 93 T C -0.709 174.213 174.700 0.370 0.000 0.991 93 T CA -0.637 61.594 62.100 0.218 0.000 0.964 93 T CB 1.804 70.835 68.868 0.271 0.000 0.954 93 T HN -0.063 nan 8.240 nan 0.000 0.438 94 S N 3.187 119.013 115.700 0.209 0.000 2.505 94 S HA 0.139 4.609 4.470 0.000 0.000 0.276 94 S C 0.492 175.052 174.600 -0.067 0.000 1.274 94 S CA -0.661 57.613 58.200 0.123 0.000 1.053 94 S CB -0.125 63.099 63.200 0.040 0.000 0.919 94 S HN 0.640 nan 8.310 nan 0.000 0.490 95 N N 5.887 124.301 118.700 -0.476 0.000 2.417 95 N HA 0.104 4.844 4.740 0.000 0.000 0.272 95 N C -1.842 173.301 175.510 -0.612 0.000 1.304 95 N CA -1.485 50.802 53.050 -1.272 0.000 0.906 95 N CB 0.917 38.228 38.487 -1.959 0.000 1.135 95 N HN 0.356 nan 8.380 nan 0.000 0.483 96 P HA -0.089 nan 4.420 nan 0.000 0.225 96 P C -0.018 177.158 177.300 -0.208 0.000 1.148 96 P CA 1.362 64.322 63.100 -0.234 0.000 0.779 96 P CB 0.240 31.849 31.700 -0.152 0.000 0.780 97 K N -1.665 118.564 120.400 -0.284 0.000 2.397 97 K HA 0.140 4.461 4.320 0.000 0.000 0.202 97 K C 0.101 176.603 176.600 -0.164 0.000 1.022 97 K CA -0.001 56.175 56.287 -0.185 0.000 1.141 97 K CB -0.047 32.357 32.500 -0.160 0.000 0.857 97 K HN -0.003 nan 8.250 nan 0.000 0.514 98 T N 4.746 119.181 114.554 -0.199 0.000 2.822 98 T HA 0.012 4.362 4.350 0.000 0.000 0.288 98 T C -1.949 172.755 174.700 0.008 0.000 0.991 98 T CA -0.504 61.537 62.100 -0.099 0.000 1.176 98 T CB 0.240 69.075 68.868 -0.054 0.000 0.951 98 T HN 0.174 nan 8.240 nan 0.000 0.526 99 P HA 0.405 nan 4.420 nan 0.000 0.285 99 P C -0.695 176.722 177.300 0.195 0.000 1.280 99 P CA -1.017 62.128 63.100 0.076 0.000 0.862 99 P CB 1.168 32.876 31.700 0.013 0.000 1.153 100 K N 1.217 121.675 120.400 0.096 0.000 2.489 100 K HA 0.174 4.495 4.320 0.000 0.000 0.278 100 K C -0.033 176.635 176.600 0.113 0.000 1.000 100 K CA 0.851 57.168 56.287 0.049 0.000 1.012 100 K CB -0.274 32.218 32.500 -0.012 0.000 0.903 100 K HN 0.523 nan 8.250 nan 0.000 0.485 101 Y N -1.029 119.248 120.300 -0.039 0.000 2.764 101 Y HA 0.605 5.156 4.550 0.000 0.000 0.331 101 Y C -1.341 174.541 175.900 -0.029 0.000 1.280 101 Y CA -1.453 56.626 58.100 -0.035 0.000 1.065 101 Y CB 1.426 39.939 38.460 0.089 0.000 1.319 101 Y HN 0.330 nan 8.280 nan 0.000 0.453 102 K N 0.798 121.314 120.400 0.193 0.000 2.533 102 K HA 0.518 4.838 4.320 0.000 0.000 0.272 102 K C -2.080 174.818 176.600 0.498 0.000 0.985 102 K CA -0.794 55.554 56.287 0.102 0.000 0.876 102 K CB 2.934 35.455 32.500 0.035 0.000 1.452 102 K HN 0.649 nan 8.250 nan 0.000 0.439 103 F N 1.374 121.410 119.950 0.144 0.000 2.444 103 F HA 0.541 5.068 4.527 0.000 0.000 0.342 103 F C -0.359 175.476 175.800 0.059 0.000 1.121 103 F CA -1.302 56.766 58.000 0.114 0.000 0.997 103 F CB 2.073 41.095 39.000 0.036 0.000 1.130 103 F HN 0.052 nan 8.300 nan 0.000 0.454 104 V N 5.238 125.296 119.914 0.240 0.000 2.760 104 V HA 0.455 4.575 4.120 0.000 0.000 0.309 104 V C -0.997 175.179 176.094 0.138 0.000 1.077 104 V CA -0.794 61.595 62.300 0.148 0.000 0.910 104 V CB 2.233 34.121 31.823 0.109 0.000 1.008 104 V HN 0.826 nan 8.190 nan 0.000 0.424 105 R N 4.994 125.572 120.500 0.130 0.000 2.216 105 R HA 0.458 4.799 4.340 0.000 0.000 0.332 105 R C -0.466 175.977 176.300 0.238 0.000 1.056 105 R CA -0.497 55.721 56.100 0.196 0.000 0.901 105 R CB 0.845 31.206 30.300 0.102 0.000 1.039 105 R HN 0.716 nan 8.270 nan 0.000 0.456 106 I N 2.768 123.512 120.570 0.290 0.000 3.004 106 I HA 0.005 4.175 4.170 0.000 0.000 0.287 106 I C 0.170 176.393 176.117 0.176 0.000 1.144 106 I CA 0.442 61.828 61.300 0.143 0.000 1.353 106 I CB 1.132 39.138 38.000 0.010 0.000 1.417 106 I HN 0.581 nan 8.210 nan 0.000 0.602 107 Q N 4.893 124.767 119.800 0.122 0.000 2.241 107 Q HA 0.477 4.817 4.340 0.000 0.000 0.262 107 Q C -2.324 173.750 176.000 0.123 0.000 1.014 107 Q CA -2.202 53.689 55.803 0.147 0.000 0.885 107 Q CB 0.695 29.514 28.738 0.135 0.000 1.311 107 Q HN 0.283 nan 8.270 nan 0.000 0.461 108 P HA 0.043 nan 4.420 nan 0.000 0.264 108 P C 0.582 177.926 177.300 0.075 0.000 1.183 108 P CA 1.317 64.484 63.100 0.111 0.000 0.763 108 P CB 0.351 32.123 31.700 0.120 0.000 0.807 109 G N 1.621 110.438 108.800 0.028 0.000 2.284 109 G HA2 -0.230 3.730 3.960 0.000 0.000 0.230 109 G HA3 -0.230 3.730 3.960 0.000 0.000 0.230 109 G C 0.175 175.087 174.900 0.020 0.000 1.021 109 G CA -0.337 44.769 45.100 0.011 0.000 0.619 109 G HN 0.571 nan 8.290 nan 0.000 0.510 110 Q N 1.198 121.026 119.800 0.046 0.000 2.417 110 Q HA 0.523 4.863 4.340 0.000 0.000 0.241 110 Q C 0.655 176.673 176.000 0.031 0.000 1.008 110 Q CA 0.717 56.550 55.803 0.050 0.000 0.901 110 Q CB 0.869 29.639 28.738 0.054 0.000 1.259 110 Q HN 0.588 nan 8.270 nan 0.000 0.489 111 T N -1.682 112.888 114.554 0.026 0.000 2.940 111 T HA 0.819 5.169 4.350 0.000 0.000 0.288 111 T C -0.642 174.102 174.700 0.073 0.000 1.045 111 T CA -0.785 61.258 62.100 -0.095 0.000 1.018 111 T CB 0.970 69.754 68.868 -0.140 0.000 1.151 111 T HN 0.557 nan 8.240 nan 0.000 0.529 112 F N -2.467 117.425 119.950 -0.096 0.000 2.773 112 F HA 0.740 5.268 4.527 0.000 0.000 0.314 112 F C -1.039 174.630 175.800 -0.218 0.000 1.160 112 F CA -1.318 56.609 58.000 -0.121 0.000 0.920 112 F CB 0.953 39.882 39.000 -0.117 0.000 1.323 112 F HN 0.562 nan 8.300 nan 0.000 0.457 113 S N 1.053 116.651 115.700 -0.169 0.000 2.480 113 S HA 0.708 5.178 4.470 0.000 0.000 0.286 113 S C -0.779 173.626 174.600 -0.325 0.000 1.180 113 S CA -0.662 57.285 58.200 -0.420 0.000 1.075 113 S CB 1.566 64.344 63.200 -0.703 0.000 0.996 113 S HN 0.533 nan 8.310 nan 0.000 0.487 114 V N 4.246 123.988 119.914 -0.287 0.000 2.435 114 V HA 0.420 4.540 4.120 0.000 0.000 0.290 114 V C -0.501 175.468 176.094 -0.208 0.000 1.030 114 V CA -0.721 61.464 62.300 -0.192 0.000 0.881 114 V CB 1.460 32.963 31.823 -0.535 0.000 0.983 114 V HN 0.680 nan 8.190 nan 0.000 0.445 115 L N 5.525 126.808 121.223 0.100 0.000 2.283 115 L HA 0.728 5.068 4.340 0.000 0.000 0.281 115 L C 0.537 177.447 176.870 0.066 0.000 1.033 115 L CA -0.186 54.717 54.840 0.105 0.000 0.848 115 L CB 0.730 42.925 42.059 0.225 0.000 1.226 115 L HN 0.733 nan 8.230 nan 0.000 0.429 116 A N 4.650 127.477 122.820 0.011 0.000 2.451 116 A HA 0.495 4.815 4.320 0.000 0.000 0.266 116 A C -0.166 177.409 177.584 -0.016 0.000 1.119 116 A CA -0.140 51.939 52.037 0.070 0.000 0.786 116 A CB -0.355 18.734 19.000 0.148 0.000 1.061 116 A HN 0.796 nan 8.150 nan 0.000 0.503 117 C N 1.342 120.517 119.300 -0.210 0.000 2.779 117 C HA 0.822 5.283 4.460 0.000 0.000 0.314 117 C C -1.023 173.578 174.990 -0.648 0.000 1.231 117 C CA -0.603 58.271 59.018 -0.240 0.000 1.652 117 C CB 0.964 28.648 27.740 -0.093 0.000 2.198 117 C HN 0.792 nan 8.230 nan 0.000 0.483 118 Y N 1.054 121.402 120.300 0.080 0.000 2.433 118 Y HA 0.361 4.911 4.550 0.000 0.000 0.337 118 Y C 0.552 176.480 175.900 0.047 0.000 1.026 118 Y CA -0.691 57.449 58.100 0.068 0.000 1.037 118 Y CB 0.966 39.469 38.460 0.072 0.000 1.245 118 Y HN 0.810 nan 8.280 nan 0.000 0.443 119 N N 1.785 120.578 118.700 0.156 0.000 2.708 119 N HA -0.221 4.519 4.740 0.000 0.000 0.249 119 N C 1.040 176.584 175.510 0.057 0.000 1.097 119 N CA 1.519 54.625 53.050 0.093 0.000 0.710 119 N CB -1.077 37.471 38.487 0.101 0.000 1.032 119 N HN 1.308 nan 8.380 nan 0.000 0.551 120 G N -1.264 107.555 108.800 0.033 0.000 2.184 120 G HA2 -0.309 3.651 3.960 0.000 0.000 0.264 120 G HA3 -0.309 3.651 3.960 0.000 0.000 0.264 120 G C -0.061 174.862 174.900 0.039 0.000 0.975 120 G CA 0.746 45.856 45.100 0.017 0.000 0.642 120 G HN 0.925 nan 8.290 nan 0.000 0.536 121 S N 0.838 116.577 115.700 0.064 0.000 2.473 121 S HA 0.699 5.170 4.470 0.000 0.000 0.307 121 S C -2.719 171.937 174.600 0.093 0.000 1.094 121 S CA -1.390 56.858 58.200 0.079 0.000 1.070 121 S CB 1.906 65.160 63.200 0.090 0.000 1.019 121 S HN 0.046 nan 8.310 nan 0.000 0.480 122 P HA 0.178 nan 4.420 nan 0.000 0.271 122 P C -0.094 177.279 177.300 0.121 0.000 1.226 122 P CA 0.019 63.172 63.100 0.088 0.000 0.765 122 P CB 1.198 32.942 31.700 0.073 0.000 0.835 123 S N 2.461 118.256 115.700 0.159 0.000 2.545 123 S HA 0.413 4.883 4.470 0.000 0.000 0.232 123 S C 0.628 175.318 174.600 0.150 0.000 1.070 123 S CA 0.672 58.985 58.200 0.188 0.000 0.923 123 S CB -0.104 63.291 63.200 0.325 0.000 0.806 123 S HN 0.551 nan 8.310 nan 0.000 0.506 124 G N -0.010 108.877 108.800 0.144 0.000 2.579 124 G HA2 0.507 4.467 3.960 0.000 0.000 0.292 124 G HA3 0.507 4.467 3.960 0.000 0.000 0.292 124 G C -2.124 172.833 174.900 0.095 0.000 1.484 124 G CA -0.067 45.110 45.100 0.129 0.000 0.813 124 G HN 0.626 nan 8.290 nan 0.000 0.515 125 V N 1.216 121.179 119.914 0.080 0.000 2.709 125 V HA 0.923 5.043 4.120 0.000 0.000 0.308 125 V C -1.299 174.802 176.094 0.012 0.000 1.062 125 V CA -0.790 61.502 62.300 -0.014 0.000 0.901 125 V CB 1.327 33.184 31.823 0.057 0.000 1.003 125 V HN 1.389 nan 8.190 nan 0.000 0.425 126 Y N 3.423 123.683 120.300 -0.067 0.000 2.655 126 Y HA 0.758 5.309 4.550 0.000 0.000 0.336 126 Y C -0.880 174.907 175.900 -0.188 0.000 1.154 126 Y CA -1.251 56.771 58.100 -0.130 0.000 1.055 126 Y CB 1.181 39.542 38.460 -0.165 0.000 1.295 126 Y HN 0.444 nan 8.280 nan 0.000 0.465 127 Q N 1.522 121.340 119.800 0.030 0.000 2.230 127 Q HA 0.637 4.978 4.340 0.000 0.000 0.253 127 Q C -0.498 175.406 176.000 -0.161 0.000 0.919 127 Q CA -0.257 55.456 55.803 -0.150 0.000 0.908 127 Q CB 1.979 30.600 28.738 -0.196 0.000 1.245 127 Q HN 1.028 nan 8.270 nan 0.000 0.437 128 C N -0.993 118.072 119.300 -0.391 0.000 3.318 128 C HA 1.001 5.462 4.460 0.000 0.000 0.322 128 C C -0.965 173.629 174.990 -0.660 0.000 1.398 128 C CA -0.955 57.797 59.018 -0.443 0.000 1.339 128 C CB 1.223 28.753 27.740 -0.350 0.000 1.668 128 C HN 0.884 nan 8.230 nan 0.000 0.462 129 A N 0.977 123.505 122.820 -0.488 0.000 2.423 129 A HA 0.835 5.155 4.320 0.000 0.000 0.304 129 A C -0.619 176.812 177.584 -0.254 0.000 1.104 129 A CA -0.477 51.327 52.037 -0.389 0.000 0.757 129 A CB 1.388 20.243 19.000 -0.241 0.000 1.313 129 A HN 1.512 nan 8.150 nan 0.000 0.423 130 M N 2.799 122.340 119.600 -0.098 0.000 2.193 130 M HA 0.268 4.748 4.480 0.000 0.000 0.342 130 M C 0.353 176.640 176.300 -0.022 0.000 1.413 130 M CA -0.195 55.105 55.300 -0.002 0.000 1.191 130 M CB -0.405 32.212 32.600 0.029 0.000 1.633 130 M HN 0.606 nan 8.290 nan 0.000 0.458 131 R N 5.289 125.774 120.500 -0.024 0.000 2.756 131 R HA 0.068 4.408 4.340 0.000 0.000 0.264 131 R C -1.750 174.507 176.300 -0.071 0.000 1.026 131 R CA -1.045 55.028 56.100 -0.045 0.000 1.121 131 R CB -0.494 29.792 30.300 -0.024 0.000 0.999 131 R HN 0.465 nan 8.270 nan 0.000 0.449 132 P HA -0.114 nan 4.420 nan 0.000 0.222 132 P C 0.495 177.568 177.300 -0.378 0.000 1.147 132 P CA 1.210 64.209 63.100 -0.170 0.000 0.790 132 P CB 0.123 31.762 31.700 -0.101 0.000 0.780 133 N N -1.776 116.778 118.700 -0.243 0.000 2.383 133 N HA -0.104 4.636 4.740 0.000 0.000 0.192 133 N C -0.024 175.427 175.510 -0.098 0.000 1.141 133 N CA -0.002 52.926 53.050 -0.203 0.000 0.851 133 N CB -1.240 37.254 38.487 0.011 0.000 0.976 133 N HN 0.193 nan 8.380 nan 0.000 0.465 134 H N -1.857 117.327 119.070 0.190 0.000 3.022 134 H HA -0.142 4.414 4.556 0.000 0.000 0.258 134 H C -0.202 175.354 175.328 0.380 0.000 1.212 134 H CA 1.189 57.402 56.048 0.274 0.000 1.126 134 H CB -2.600 27.336 29.762 0.290 0.000 1.267 134 H HN 0.668 nan 8.280 nan 0.000 0.345 135 T N -1.430 113.310 114.554 0.310 0.000 2.883 135 T HA 0.780 5.130 4.350 0.000 0.000 0.284 135 T C 0.555 175.347 174.700 0.154 0.000 1.041 135 T CA -0.569 61.683 62.100 0.253 0.000 1.007 135 T CB 3.052 72.013 68.868 0.154 0.000 1.220 135 T HN 0.415 nan 8.240 nan 0.000 0.552 136 I N -1.916 118.757 120.570 0.172 0.000 2.534 136 I HA 0.548 4.718 4.170 0.000 0.000 0.288 136 I C -0.765 175.468 176.117 0.193 0.000 1.077 136 I CA -1.231 60.136 61.300 0.112 0.000 1.051 136 I CB 2.139 40.167 38.000 0.047 0.000 1.234 136 I HN 0.518 nan 8.210 nan 0.000 0.425 137 K N 5.522 125.962 120.400 0.066 0.000 2.083 137 K HA 0.398 4.719 4.320 0.000 0.000 0.246 137 K C 0.386 176.984 176.600 -0.003 0.000 1.160 137 K CA -0.092 56.233 56.287 0.063 0.000 1.060 137 K CB 0.583 33.056 32.500 -0.045 0.000 1.417 137 K HN 0.893 nan 8.250 nan 0.000 0.329 138 G N -0.040 108.805 108.800 0.076 0.000 2.971 138 G HA2 0.287 4.247 3.960 0.000 0.000 0.235 138 G HA3 0.287 4.247 3.960 0.000 0.000 0.235 138 G C -1.012 173.547 174.900 -0.569 0.000 1.351 138 G CA -0.473 44.401 45.100 -0.376 0.000 1.039 138 G HN 0.268 nan 8.290 nan 0.000 0.563 139 S N -0.406 114.703 115.700 -0.985 0.000 2.652 139 S HA 0.658 5.128 4.470 0.000 0.000 0.252 139 S C -1.625 172.610 174.600 -0.608 0.000 1.219 139 S CA -0.648 57.178 58.200 -0.624 0.000 1.151 139 S CB -0.396 62.438 63.200 -0.611 0.000 1.080 139 S HN 0.314 nan 8.310 nan 0.000 0.481 140 F N 3.962 123.854 119.950 -0.095 0.000 2.556 140 F HA 0.619 5.147 4.527 0.000 0.000 0.314 140 F C -0.341 175.597 175.800 0.229 0.000 1.106 140 F CA -0.950 57.075 58.000 0.040 0.000 0.911 140 F CB 1.493 40.361 39.000 -0.219 0.000 1.190 140 F HN 0.272 nan 8.300 nan 0.000 0.448 141 L N 1.421 122.969 121.223 0.540 0.000 2.421 141 L HA 0.409 4.749 4.340 0.000 0.000 0.267 141 L C 0.056 177.185 176.870 0.433 0.000 1.036 141 L CA -0.887 54.177 54.840 0.373 0.000 0.829 141 L CB 0.814 42.978 42.059 0.176 0.000 1.437 141 L HN 0.476 nan 8.230 nan 0.000 0.488 142 N N 0.012 118.883 118.700 0.285 0.000 2.492 142 N HA 0.333 5.073 4.740 0.000 0.000 0.262 142 N C 0.627 176.343 175.510 0.344 0.000 1.202 142 N CA 0.889 54.091 53.050 0.254 0.000 0.926 142 N CB 0.443 39.024 38.487 0.156 0.000 1.078 142 N HN 0.856 nan 8.380 nan 0.000 0.454 143 G N 0.137 109.111 108.800 0.290 0.000 2.238 143 G HA2 -0.337 3.623 3.960 0.000 0.000 0.217 143 G HA3 -0.337 3.623 3.960 0.000 0.000 0.217 143 G C 0.968 175.956 174.900 0.147 0.000 0.996 143 G CA 0.322 45.605 45.100 0.306 0.000 0.632 143 G HN 0.643 nan 8.290 nan 0.000 0.503 144 S N -0.722 115.049 115.700 0.118 0.000 2.515 144 S HA 0.152 4.622 4.470 0.000 0.000 0.231 144 S C 1.483 176.031 174.600 -0.087 0.000 0.987 144 S CA 0.864 58.947 58.200 -0.195 0.000 0.936 144 S CB -0.447 62.833 63.200 0.132 0.000 0.766 144 S HN 1.423 nan 8.310 nan 0.000 0.528 145 C N 2.447 121.728 119.300 -0.033 0.000 2.465 145 C HA 0.444 4.904 4.460 0.000 0.000 0.402 145 C C 1.941 176.804 174.990 -0.211 0.000 1.448 145 C CA 1.209 60.130 59.018 -0.162 0.000 1.589 145 C CB -1.089 26.567 27.740 -0.140 0.000 2.535 145 C HN 1.063 nan 8.230 nan 0.000 0.600 146 G N 4.249 112.861 108.800 -0.314 0.000 2.259 146 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 146 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 146 G C 0.371 175.143 174.900 -0.214 0.000 1.001 146 G CA 0.230 45.163 45.100 -0.279 0.000 0.627 146 G HN 0.950 nan 8.290 nan 0.000 0.501 147 S N 0.180 115.787 115.700 -0.155 0.000 2.559 147 S HA 0.444 4.914 4.470 0.000 0.000 0.282 147 S C 0.619 175.211 174.600 -0.014 0.000 1.336 147 S CA 0.452 58.626 58.200 -0.042 0.000 1.037 147 S CB 1.577 64.823 63.200 0.077 0.000 0.853 147 S HN 1.698 nan 8.310 nan 0.000 0.523 148 V N -0.068 119.900 119.914 0.089 0.000 2.864 148 V HA 1.013 5.133 4.120 0.000 0.000 0.314 148 V C 0.200 176.526 176.094 0.387 0.000 1.073 148 V CA -0.777 61.611 62.300 0.147 0.000 0.956 148 V CB 1.626 33.481 31.823 0.054 0.000 1.023 148 V HN 0.853 nan 8.190 nan 0.000 0.435 149 G N 2.449 111.482 108.800 0.388 0.000 2.416 149 G HA2 0.841 4.801 3.960 0.000 0.000 0.329 149 G HA3 0.841 4.801 3.960 0.000 0.000 0.329 149 G C -1.217 173.878 174.900 0.325 0.000 1.173 149 G CA -0.591 44.720 45.100 0.352 0.000 0.929 149 G HN 1.570 nan 8.290 nan 0.000 0.475 150 F N -0.507 119.537 119.950 0.156 0.000 2.779 150 F HA 0.670 5.197 4.527 0.000 0.000 0.316 150 F C -0.968 174.823 175.800 -0.015 0.000 1.164 150 F CA -1.519 56.478 58.000 -0.006 0.000 0.924 150 F CB 1.356 40.254 39.000 -0.170 0.000 1.348 150 F HN 0.381 nan 8.300 nan 0.000 0.467 151 N N 0.250 118.893 118.700 -0.096 0.000 2.697 151 N HA 0.719 5.459 4.740 0.000 0.000 0.272 151 N C -1.760 173.346 175.510 -0.673 0.000 1.381 151 N CA -0.552 52.244 53.050 -0.423 0.000 0.797 151 N CB 2.871 41.287 38.487 -0.118 0.000 1.523 151 N HN 0.637 nan 8.380 nan 0.000 0.518 152 I N 0.384 120.227 120.570 -1.212 0.000 2.686 152 I HA 0.283 4.453 4.170 0.000 0.000 0.295 152 I C -1.387 174.599 176.117 -0.219 0.000 1.114 152 I CA -0.650 60.199 61.300 -0.751 0.000 1.038 152 I CB 2.356 39.710 38.000 -1.077 0.000 1.238 152 I HN 0.295 nan 8.210 nan 0.000 0.420 153 D N 5.308 125.751 120.400 0.071 0.000 2.440 153 D HA 0.472 5.112 4.640 0.000 0.000 0.252 153 D C -0.431 176.209 176.300 0.567 0.000 1.180 153 D CA -0.070 54.150 54.000 0.366 0.000 0.894 153 D CB 0.855 41.830 40.800 0.291 0.000 1.111 153 D HN 0.460 nan 8.370 nan 0.000 0.544 154 Y N 1.571 122.034 120.300 0.272 0.000 2.723 154 Y HA -0.472 4.078 4.550 0.000 0.000 0.479 154 Y C 1.643 177.659 175.900 0.194 0.000 1.072 154 Y CA 2.149 60.356 58.100 0.179 0.000 2.972 154 Y CB -1.212 37.300 38.460 0.088 0.000 1.054 154 Y HN 0.535 nan 8.280 nan 0.000 0.595 155 D N -1.903 118.689 120.400 0.319 0.000 2.498 155 D HA 0.270 4.910 4.640 0.000 0.000 0.223 155 D C 0.120 176.469 176.300 0.082 0.000 1.125 155 D CA 0.519 54.619 54.000 0.166 0.000 0.835 155 D CB -0.208 40.656 40.800 0.107 0.000 1.086 155 D HN 0.407 nan 8.370 nan 0.000 0.510 156 C N 1.390 120.732 119.300 0.070 0.000 2.369 156 C HA 0.645 5.105 4.460 0.000 0.000 0.358 156 C C 0.037 174.985 174.990 -0.070 0.000 1.274 156 C CA -0.441 58.575 59.018 -0.002 0.000 1.935 156 C CB 0.222 27.953 27.740 -0.015 0.000 2.431 156 C HN 0.138 nan 8.230 nan 0.000 0.545 157 V N 6.599 126.436 119.914 -0.128 0.000 2.383 157 V HA 0.313 4.433 4.120 0.000 0.000 0.275 157 V C 0.383 176.304 176.094 -0.288 0.000 1.036 157 V CA 0.154 62.265 62.300 -0.315 0.000 0.889 157 V CB 1.641 33.124 31.823 -0.565 0.000 0.985 157 V HN 0.971 nan 8.190 nan 0.000 0.459 158 S N 5.904 121.467 115.700 -0.229 0.000 2.543 158 S HA 0.487 4.957 4.470 0.000 0.000 0.299 158 S C -0.337 174.250 174.600 -0.021 0.000 1.125 158 S CA -0.380 57.780 58.200 -0.066 0.000 1.098 158 S CB -0.302 62.887 63.200 -0.019 0.000 1.063 158 S HN 0.457 nan 8.310 nan 0.000 0.493 159 F N 1.961 122.011 119.950 0.167 0.000 2.541 159 F HA 0.124 4.651 4.527 0.000 0.000 0.378 159 F C 1.630 177.425 175.800 -0.008 0.000 1.068 159 F CA -0.785 57.254 58.000 0.065 0.000 1.199 159 F CB 0.179 39.146 39.000 -0.055 0.000 1.091 159 F HN 0.669 nan 8.300 nan 0.000 0.555 160 C N 2.017 121.390 119.300 0.121 0.000 3.882 160 C HA 0.429 4.889 4.460 0.000 0.000 0.340 160 C C -0.510 174.498 174.990 0.030 0.000 1.563 160 C CA -0.706 58.331 59.018 0.032 0.000 1.870 160 C CB -1.191 26.520 27.740 -0.049 0.000 2.795 160 C HN 0.693 nan 8.230 nan 0.000 0.692 161 Y N 1.146 121.322 120.300 -0.206 0.000 2.479 161 Y HA 0.674 5.224 4.550 0.000 0.000 0.338 161 Y C -1.140 174.700 175.900 -0.101 0.000 1.055 161 Y CA -1.129 56.864 58.100 -0.178 0.000 1.023 161 Y CB 1.603 39.738 38.460 -0.541 0.000 1.287 161 Y HN 0.268 nan 8.280 nan 0.000 0.447 162 M N 6.404 125.538 119.600 -0.777 0.000 2.151 162 M HA 0.319 4.799 4.480 0.000 0.000 0.290 162 M C -1.769 173.991 176.300 -0.899 0.000 0.965 162 M CA -0.738 54.169 55.300 -0.655 0.000 0.930 162 M CB 0.799 33.119 32.600 -0.467 0.000 1.560 162 M HN 0.962 nan 8.290 nan 0.000 0.438 163 H N 3.221 121.791 119.070 -0.832 0.000 2.815 163 H HA 0.226 4.782 4.556 0.000 0.000 0.350 163 H C -0.248 174.779 175.328 -0.502 0.000 1.080 163 H CA 1.259 56.929 56.048 -0.631 0.000 1.433 163 H CB 0.641 29.965 29.762 -0.731 0.000 1.432 163 H HN 0.719 nan 8.280 nan 0.000 0.592 164 H N 3.385 121.888 119.070 -0.945 0.000 2.176 164 H HA 0.153 4.709 4.556 0.000 0.000 0.228 164 H C 0.263 175.246 175.328 -0.575 0.000 0.879 164 H CA 0.703 56.403 56.048 -0.580 0.000 1.027 164 H CB 0.692 30.317 29.762 -0.229 0.000 1.356 164 H HN 0.628 nan 8.280 nan 0.000 0.425 165 M N -0.204 119.179 119.600 -0.362 0.000 2.755 165 M HA 0.483 4.963 4.480 0.000 0.000 0.273 165 M C -1.490 174.906 176.300 0.160 0.000 1.278 165 M CA -0.810 54.442 55.300 -0.080 0.000 0.819 165 M CB 3.594 36.221 32.600 0.044 0.000 1.694 165 M HN -0.131 nan 8.290 nan 0.000 0.460 166 E N 1.139 121.435 120.200 0.161 0.000 2.187 166 E HA 0.587 4.937 4.350 0.000 0.000 0.268 166 E C -1.863 174.716 176.600 -0.035 0.000 0.896 166 E CA -0.784 55.670 56.400 0.089 0.000 0.766 166 E CB 1.960 31.749 29.700 0.148 0.000 1.142 166 E HN 0.586 nan 8.360 nan 0.000 0.408 167 L N 5.392 126.536 121.223 -0.131 0.000 2.439 167 L HA 0.307 4.648 4.340 0.000 0.000 0.259 167 L C -1.432 175.390 176.870 -0.079 0.000 1.129 167 L CA -1.941 52.828 54.840 -0.119 0.000 0.803 167 L CB 0.413 42.362 42.059 -0.182 0.000 1.161 167 L HN 0.561 nan 8.230 nan 0.000 0.462 168 P HA -0.086 nan 4.420 nan 0.000 0.231 168 P C 0.711 177.992 177.300 -0.031 0.000 1.158 168 P CA 0.959 64.045 63.100 -0.024 0.000 0.763 168 P CB 0.064 31.760 31.700 -0.006 0.000 0.805 169 T N -1.235 113.290 114.554 -0.048 0.000 3.113 169 T HA 0.210 4.560 4.350 0.000 0.000 0.256 169 T C 1.527 176.189 174.700 -0.064 0.000 1.131 169 T CA 0.901 62.975 62.100 -0.044 0.000 1.074 169 T CB -0.487 68.357 68.868 -0.039 0.000 0.944 169 T HN 0.298 nan 8.240 nan 0.000 0.516 170 G N 0.998 109.741 108.800 -0.096 0.000 2.143 170 G HA2 -0.228 3.732 3.960 0.000 0.000 0.249 170 G HA3 -0.228 3.732 3.960 0.000 0.000 0.249 170 G C 0.178 174.931 174.900 -0.246 0.000 0.981 170 G CA 0.094 45.126 45.100 -0.114 0.000 0.665 170 G HN 0.516 nan 8.290 nan 0.000 0.528 171 V N -0.052 119.687 119.914 -0.292 0.000 3.211 171 V HA 0.818 4.938 4.120 0.000 0.000 0.319 171 V C 0.384 176.145 176.094 -0.555 0.000 1.096 171 V CA -0.805 61.304 62.300 -0.318 0.000 1.029 171 V CB 1.708 33.472 31.823 -0.098 0.000 1.137 171 V HN 0.422 nan 8.190 nan 0.000 0.453 172 H N -0.072 119.100 119.070 0.171 0.000 2.731 172 H HA 0.865 5.421 4.556 0.000 0.000 0.368 172 H C -0.321 175.160 175.328 0.255 0.000 1.168 172 H CA -0.211 56.019 56.048 0.303 0.000 1.181 172 H CB 1.721 31.815 29.762 0.554 0.000 1.743 172 H HN 0.902 nan 8.280 nan 0.000 0.547 173 A N 0.816 123.875 122.820 0.398 0.000 2.449 173 A HA 0.827 5.147 4.320 0.000 0.000 0.302 173 A C -0.271 177.646 177.584 0.555 0.000 1.048 173 A CA -0.008 52.269 52.037 0.399 0.000 0.708 173 A CB 1.532 20.525 19.000 -0.012 0.000 1.274 173 A HN 0.921 nan 8.150 nan 0.000 0.410 174 G N -0.550 108.632 108.800 0.637 0.000 2.782 174 G HA2 0.798 4.758 3.960 0.000 0.000 0.304 174 G HA3 0.798 4.758 3.960 0.000 0.000 0.304 174 G C -0.417 174.342 174.900 -0.235 0.000 1.315 174 G CA 0.294 45.444 45.100 0.084 0.000 0.791 174 G HN 1.571 nan 8.290 nan 0.000 0.519 175 T N -1.965 112.279 114.554 -0.516 0.000 2.888 175 T HA 0.660 5.010 4.350 0.000 0.000 0.288 175 T C -0.556 173.930 174.700 -0.356 0.000 1.063 175 T CA -0.152 61.591 62.100 -0.596 0.000 1.010 175 T CB 1.861 70.238 68.868 -0.818 0.000 1.214 175 T HN 0.723 nan 8.240 nan 0.000 0.533 176 D N 0.324 120.431 120.400 -0.488 0.000 2.433 176 D HA 0.203 4.843 4.640 0.000 0.000 0.255 176 D C 0.861 176.945 176.300 -0.360 0.000 1.226 176 D CA -1.004 52.810 54.000 -0.310 0.000 1.015 176 D CB 0.208 40.804 40.800 -0.339 0.000 1.091 176 D HN 0.284 nan 8.370 nan 0.000 0.527 177 L N -0.172 120.786 121.223 -0.442 0.000 2.747 177 L HA 0.097 4.438 4.340 0.000 0.000 0.248 177 L C 0.964 177.502 176.870 -0.554 0.000 1.191 177 L CA 1.063 55.434 54.840 -0.781 0.000 1.003 177 L CB -1.492 39.544 42.059 -1.705 0.000 1.235 177 L HN 0.652 nan 8.230 nan 0.000 0.426 178 E N -1.134 118.892 120.200 -0.290 0.000 2.601 178 E HA 0.183 4.534 4.350 0.000 0.000 0.219 178 E C 1.373 177.882 176.600 -0.152 0.000 0.964 178 E CA 0.559 56.880 56.400 -0.132 0.000 1.050 178 E CB 0.636 30.296 29.700 -0.066 0.000 1.068 178 E HN 0.418 nan 8.360 nan 0.000 0.496 179 G N 1.922 110.579 108.800 -0.238 0.000 2.199 179 G HA2 -0.290 3.670 3.960 0.000 0.000 0.254 179 G HA3 -0.290 3.670 3.960 0.000 0.000 0.254 179 G C 0.170 174.885 174.900 -0.308 0.000 0.982 179 G CA 0.287 45.234 45.100 -0.256 0.000 0.632 179 G HN 0.143 nan 8.290 nan 0.000 0.529 180 K N 0.113 120.347 120.400 -0.277 0.000 2.322 180 K HA 0.502 4.822 4.320 0.000 0.000 0.283 180 K C -0.014 176.380 176.600 -0.342 0.000 1.042 180 K CA -0.540 55.608 56.287 -0.232 0.000 0.958 180 K CB 0.533 32.920 32.500 -0.189 0.000 0.984 180 K HN 0.105 nan 8.250 nan 0.000 0.473 181 F N 1.865 121.661 119.950 -0.257 0.000 2.450 181 F HA 0.077 4.604 4.527 0.000 0.000 0.339 181 F C 0.324 176.013 175.800 -0.185 0.000 1.146 181 F CA 0.045 57.928 58.000 -0.195 0.000 1.267 181 F CB 0.457 39.409 39.000 -0.080 0.000 1.178 181 F HN 0.372 nan 8.300 nan 0.000 0.585 182 Y N 1.976 122.479 120.300 0.339 0.000 2.383 182 Y HA 0.490 5.040 4.550 0.000 0.000 0.344 182 Y C 0.691 176.772 175.900 0.302 0.000 0.986 182 Y CA -0.024 58.235 58.100 0.265 0.000 1.175 182 Y CB 0.723 39.388 38.460 0.341 0.000 1.152 182 Y HN 0.799 nan 8.280 nan 0.000 0.511 183 G N 4.533 113.387 108.800 0.090 0.000 2.685 183 G HA2 -0.161 3.799 3.960 0.000 0.000 0.387 183 G HA3 -0.161 3.799 3.960 0.000 0.000 0.387 183 G C -2.513 172.154 174.900 -0.389 0.000 1.324 183 G CA -0.827 44.158 45.100 -0.192 0.000 0.878 183 G HN 0.506 nan 8.290 nan 0.000 0.527 184 P HA 0.385 nan 4.420 nan 0.000 0.236 184 P C -0.487 176.384 177.300 -0.715 0.000 1.709 184 P CA -0.060 62.677 63.100 -0.604 0.000 0.942 184 P CB -0.466 30.946 31.700 -0.479 0.000 1.615 185 F N 0.747 120.551 119.950 -0.244 0.000 2.399 185 F HA 0.399 4.926 4.527 0.000 0.000 0.328 185 F C 0.973 176.181 175.800 -0.988 0.000 1.084 185 F CA -1.333 56.361 58.000 -0.509 0.000 1.053 185 F CB 1.256 39.987 39.000 -0.447 0.000 1.209 185 F HN -0.211 nan 8.300 nan 0.000 0.502 186 V N -1.238 118.342 119.914 -0.557 0.000 2.680 186 V HA 0.465 4.585 4.120 0.000 0.000 0.309 186 V C -0.521 175.364 176.094 -0.347 0.000 1.052 186 V CA -1.089 60.905 62.300 -0.509 0.000 0.908 186 V CB 1.843 33.561 31.823 -0.176 0.000 1.001 186 V HN 0.750 nan 8.190 nan 0.000 0.431 187 D N 3.153 123.496 120.400 -0.095 0.000 2.885 187 D HA 0.142 4.782 4.640 0.000 0.000 0.234 187 D C 0.300 176.719 176.300 0.200 0.000 1.129 187 D CA -0.197 53.895 54.000 0.154 0.000 0.991 187 D CB -0.303 40.653 40.800 0.260 0.000 1.137 187 D HN 0.862 nan 8.370 nan 0.000 0.459 188 R N -1.143 119.427 120.500 0.117 0.000 2.771 188 R HA 0.422 4.763 4.340 0.000 0.000 0.274 188 R C -0.547 175.794 176.300 0.068 0.000 0.987 188 R CA -0.959 55.213 56.100 0.120 0.000 0.908 188 R CB 0.893 31.256 30.300 0.105 0.000 1.213 188 R HN -0.139 nan 8.270 nan 0.000 0.468 189 Q N 1.842 121.676 119.800 0.058 0.000 3.181 189 Q HA 0.109 4.449 4.340 0.000 0.000 0.293 189 Q C -0.430 175.587 176.000 0.029 0.000 1.406 189 Q CA -0.057 55.771 55.803 0.041 0.000 1.026 189 Q CB 0.503 29.264 28.738 0.039 0.000 1.630 189 Q HN 0.701 nan 8.270 nan 0.000 0.553 190 T N -3.455 111.115 114.554 0.027 0.000 2.870 190 T HA 0.708 5.058 4.350 0.000 0.000 0.277 190 T C 0.005 174.719 174.700 0.023 0.000 1.000 190 T CA -0.987 61.127 62.100 0.022 0.000 0.982 190 T CB 1.400 70.280 68.868 0.020 0.000 1.249 190 T HN 0.194 nan 8.240 nan 0.000 0.589 191 A N 1.372 124.205 122.820 0.022 0.000 2.415 191 A HA 0.516 4.836 4.320 0.000 0.000 0.309 191 A C 0.014 177.621 177.584 0.038 0.000 1.356 191 A CA -0.610 51.443 52.037 0.026 0.000 0.998 191 A CB -0.557 18.456 19.000 0.021 0.000 1.145 191 A HN 0.696 nan 8.150 nan 0.000 0.545 192 Q N 0.975 120.806 119.800 0.052 0.000 2.365 192 Q HA 0.717 5.057 4.340 0.000 0.000 0.269 192 Q C -0.686 175.379 176.000 0.109 0.000 1.061 192 Q CA -0.747 55.116 55.803 0.100 0.000 0.816 192 Q CB 2.502 31.329 28.738 0.149 0.000 1.325 192 Q HN 0.787 nan 8.270 nan 0.000 0.446 193 A N 1.016 123.929 122.820 0.155 0.000 2.386 193 A HA 0.836 5.156 4.320 0.000 0.000 0.311 193 A C -0.849 176.884 177.584 0.249 0.000 1.068 193 A CA -0.599 51.522 52.037 0.139 0.000 0.743 193 A CB 1.424 20.474 19.000 0.084 0.000 1.258 193 A HN 0.775 nan 8.150 nan 0.000 0.429 194 A N 1.030 123.972 122.820 0.204 0.000 2.386 194 A HA 0.604 4.924 4.320 0.000 0.000 0.248 194 A C 0.884 178.580 177.584 0.186 0.000 1.082 194 A CA 0.372 52.579 52.037 0.284 0.000 0.789 194 A CB -0.039 19.053 19.000 0.153 0.000 1.025 194 A HN 1.815 nan 8.150 nan 0.000 0.490 195 G N 0.055 108.966 108.800 0.185 0.000 2.616 195 G HA2 0.469 4.430 3.960 0.000 0.000 0.268 195 G HA3 0.469 4.430 3.960 0.000 0.000 0.268 195 G C 0.381 175.321 174.900 0.067 0.000 1.213 195 G CA 0.268 45.428 45.100 0.100 0.000 0.926 195 G HN 1.186 nan 8.290 nan 0.000 0.523 196 T N -1.028 113.550 114.554 0.040 0.000 2.930 196 T HA 0.291 4.641 4.350 0.000 0.000 0.306 196 T C -0.329 174.376 174.700 0.009 0.000 1.045 196 T CA -0.395 61.718 62.100 0.022 0.000 1.134 196 T CB 1.477 70.354 68.868 0.015 0.000 0.961 196 T HN 0.397 nan 8.240 nan 0.000 0.545 197 D N 1.052 121.451 120.400 -0.003 0.000 2.217 197 D HA 0.559 5.200 4.640 0.000 0.000 0.248 197 D C 0.042 176.321 176.300 -0.035 0.000 1.008 197 D CA -0.303 53.682 54.000 -0.024 0.000 0.914 197 D CB 1.630 42.413 40.800 -0.029 0.000 1.182 197 D HN 0.836 nan 8.370 nan 0.000 0.451 198 T N -1.464 113.057 114.554 -0.056 0.000 2.916 198 T HA 0.536 4.887 4.350 0.000 0.000 0.292 198 T C -0.118 174.499 174.700 -0.138 0.000 1.064 198 T CA -0.861 61.198 62.100 -0.069 0.000 1.011 198 T CB 1.137 69.983 68.868 -0.038 0.000 1.152 198 T HN 0.182 nan 8.240 nan 0.000 0.510 199 T N 1.962 116.376 114.554 -0.234 0.000 2.851 199 T HA 0.325 4.675 4.350 0.000 0.000 0.298 199 T C 0.551 175.023 174.700 -0.380 0.000 0.977 199 T CA -0.357 61.494 62.100 -0.415 0.000 1.126 199 T CB -0.221 68.121 68.868 -0.877 0.000 0.916 199 T HN 0.492 nan 8.240 nan 0.000 0.529 200 I N 4.308 124.710 120.570 -0.281 0.000 2.453 200 I HA 0.013 4.183 4.170 0.000 0.000 0.300 200 I C 1.753 177.761 176.117 -0.183 0.000 1.159 200 I CA -0.216 60.972 61.300 -0.188 0.000 1.379 200 I CB -0.291 37.631 38.000 -0.130 0.000 1.460 200 I HN 0.737 nan 8.210 nan 0.000 0.601 201 T N 4.517 118.985 114.554 -0.142 0.000 2.720 201 T HA -0.221 4.130 4.350 0.000 0.000 0.268 201 T C 1.863 176.570 174.700 0.011 0.000 1.037 201 T CA 1.198 63.324 62.100 0.043 0.000 1.144 201 T CB -0.112 68.905 68.868 0.248 0.000 0.864 201 T HN 0.521 nan 8.240 nan 0.000 0.444 202 L N 2.222 123.370 121.223 -0.126 0.000 2.013 202 L HA -0.143 4.197 4.340 0.000 0.000 0.212 202 L C 1.863 178.758 176.870 0.041 0.000 1.073 202 L CA 1.846 56.630 54.840 -0.093 0.000 0.753 202 L CB -0.980 40.971 42.059 -0.180 0.000 0.890 202 L HN 0.111 nan 8.230 nan 0.000 0.432 203 N N -0.678 118.045 118.700 0.039 0.000 2.188 203 N HA -0.112 4.628 4.740 0.000 0.000 0.184 203 N C 1.893 177.501 175.510 0.162 0.000 1.018 203 N CA 1.590 54.707 53.050 0.111 0.000 0.858 203 N CB -0.523 38.002 38.487 0.062 0.000 0.989 203 N HN 0.312 nan 8.380 nan 0.000 0.426 204 V N 1.604 121.580 119.914 0.104 0.000 2.332 204 V HA -0.188 3.933 4.120 0.000 0.000 0.248 204 V C 2.363 178.591 176.094 0.225 0.000 1.055 204 V CA 1.253 63.648 62.300 0.160 0.000 1.038 204 V CB -0.609 31.320 31.823 0.176 0.000 0.651 204 V HN 0.221 nan 8.190 nan 0.000 0.450 205 L N 0.102 121.428 121.223 0.172 0.000 2.046 205 L HA -0.158 4.182 4.340 0.000 0.000 0.208 205 L C 2.764 179.802 176.870 0.281 0.000 1.077 205 L CA 1.558 56.490 54.840 0.153 0.000 0.747 205 L CB -0.825 41.320 42.059 0.143 0.000 0.896 205 L HN 0.354 nan 8.230 nan 0.000 0.432 206 A N -0.634 122.355 122.820 0.281 0.000 1.908 206 A HA -0.291 4.029 4.320 0.000 0.000 0.218 206 A C 2.002 179.731 177.584 0.242 0.000 1.181 206 A CA 1.802 54.003 52.037 0.273 0.000 0.627 206 A CB -1.118 18.017 19.000 0.225 0.000 0.818 206 A HN 0.611 nan 8.150 nan 0.000 0.445 207 W N 0.696 122.023 121.300 0.045 0.000 2.335 207 W HA -0.174 4.486 4.660 0.000 0.000 0.311 207 W C 1.913 178.347 176.519 -0.141 0.000 1.213 207 W CA 1.974 59.279 57.345 -0.067 0.000 1.274 207 W CB -0.491 28.984 29.460 0.026 0.000 1.148 207 W HN 0.269 nan 8.180 nan 0.000 0.498 208 L N -0.800 120.412 121.223 -0.019 0.000 2.043 208 L HA -0.309 4.031 4.340 0.000 0.000 0.212 208 L C 2.360 179.111 176.870 -0.199 0.000 1.075 208 L CA 1.635 56.306 54.840 -0.282 0.000 0.752 208 L CB -1.302 40.554 42.059 -0.338 0.000 0.891 208 L HN 0.027 nan 8.230 nan 0.000 0.432 209 Y N -0.069 120.165 120.300 -0.110 0.000 2.181 209 Y HA -0.255 4.295 4.550 0.000 0.000 0.288 209 Y C 2.671 178.442 175.900 -0.215 0.000 1.146 209 Y CA 1.346 59.380 58.100 -0.111 0.000 1.164 209 Y CB -0.673 37.735 38.460 -0.087 0.000 0.982 209 Y HN 0.133 nan 8.280 nan 0.000 0.515 210 A N 0.020 122.719 122.820 -0.202 0.000 1.908 210 A HA -0.195 4.125 4.320 0.000 0.000 0.218 210 A C 2.462 179.738 177.584 -0.513 0.000 1.181 210 A CA 1.959 53.712 52.037 -0.475 0.000 0.627 210 A CB -1.325 17.097 19.000 -0.963 0.000 0.818 210 A HN 0.428 nan 8.150 nan 0.000 0.445 211 A N -0.554 121.920 122.820 -0.576 0.000 1.865 211 A HA -0.068 4.252 4.320 0.000 0.000 0.217 211 A C 2.264 179.709 177.584 -0.231 0.000 1.191 211 A CA 2.014 53.786 52.037 -0.441 0.000 0.623 211 A CB -1.115 17.672 19.000 -0.354 0.000 0.826 211 A HN 0.439 nan 8.150 nan 0.000 0.444 212 V N 0.431 120.248 119.914 -0.162 0.000 2.295 212 V HA -0.248 3.872 4.120 0.000 0.000 0.246 212 V C 2.403 178.417 176.094 -0.135 0.000 1.049 212 V CA 1.785 63.980 62.300 -0.176 0.000 1.024 212 V CB -0.689 31.040 31.823 -0.156 0.000 0.648 212 V HN 0.658 nan 8.190 nan 0.000 0.447 213 I N 0.982 121.486 120.570 -0.110 0.000 2.315 213 I HA -0.216 3.954 4.170 0.000 0.000 0.251 213 I C 1.637 177.701 176.117 -0.088 0.000 1.125 213 I CA 1.817 63.067 61.300 -0.083 0.000 1.392 213 I CB -0.657 37.301 38.000 -0.070 0.000 1.065 213 I HN 0.419 nan 8.210 nan 0.000 0.424 214 N N 1.388 120.016 118.700 -0.120 0.000 2.362 214 N HA 0.066 4.806 4.740 0.000 0.000 0.204 214 N C 1.224 176.688 175.510 -0.076 0.000 1.166 214 N CA 0.868 53.867 53.050 -0.086 0.000 0.831 214 N CB 0.212 38.643 38.487 -0.093 0.000 1.008 214 N HN 0.558 nan 8.380 nan 0.000 0.472 215 G N 1.319 110.064 108.800 -0.092 0.000 2.143 215 G HA2 -0.262 3.698 3.960 0.000 0.000 0.248 215 G HA3 -0.262 3.698 3.960 0.000 0.000 0.248 215 G C -0.193 174.652 174.900 -0.091 0.000 0.991 215 G CA 0.208 45.256 45.100 -0.086 0.000 0.689 215 G HN 0.397 nan 8.290 nan 0.000 0.522 216 D N 0.291 120.622 120.400 -0.115 0.000 2.493 216 D HA 0.449 5.089 4.640 0.000 0.000 0.235 216 D C 1.412 177.546 176.300 -0.277 0.000 1.117 216 D CA -0.683 53.270 54.000 -0.079 0.000 0.930 216 D CB 0.048 40.837 40.800 -0.019 0.000 1.010 216 D HN 0.415 nan 8.370 nan 0.000 0.514 217 R N 3.985 124.251 120.500 -0.390 0.000 2.659 217 R HA 0.093 4.433 4.340 0.000 0.000 0.418 217 R C 1.069 176.882 176.300 -0.812 0.000 1.076 217 R CA -0.609 54.966 56.100 -0.875 0.000 1.093 217 R CB -0.851 29.099 30.300 -0.583 0.000 1.400 217 R HN 0.451 nan 8.270 nan 0.000 0.583 218 W N 1.224 122.248 121.300 -0.461 0.000 2.392 218 W HA -0.163 4.497 4.660 0.000 0.000 0.279 218 W C 0.660 177.062 176.519 -0.195 0.000 1.225 218 W CA 0.417 57.617 57.345 -0.242 0.000 1.233 218 W CB -0.974 28.432 29.460 -0.089 0.000 1.122 218 W HN 0.114 nan 8.180 nan 0.000 0.561 219 F N 0.812 120.123 119.950 -1.064 0.000 2.502 219 F HA 0.288 4.815 4.527 0.000 0.000 0.298 219 F C 1.167 176.722 175.800 -0.409 0.000 1.111 219 F CA -0.657 56.741 58.000 -1.003 0.000 1.445 219 F CB -1.557 36.655 39.000 -1.314 0.000 1.081 219 F HN -0.333 nan 8.300 nan 0.000 0.558 220 L N 2.566 123.507 121.223 -0.470 0.000 2.483 220 L HA 0.067 4.407 4.340 0.000 0.000 0.276 220 L C 0.019 176.852 176.870 -0.062 0.000 1.213 220 L CA -0.047 54.672 54.840 -0.202 0.000 0.843 220 L CB 0.204 42.084 42.059 -0.297 0.000 1.107 220 L HN 0.413 nan 8.230 nan 0.000 0.487 221 N N 0.874 119.581 118.700 0.012 0.000 2.966 221 N HA 0.305 5.046 4.740 0.000 0.000 0.314 221 N C 0.013 175.560 175.510 0.061 0.000 1.397 221 N CA -0.945 52.157 53.050 0.087 0.000 0.776 221 N CB 0.803 39.402 38.487 0.187 0.000 1.576 221 N HN 0.349 nan 8.380 nan 0.000 0.592 222 R N -1.091 119.455 120.500 0.078 0.000 2.297 222 R HA 0.241 4.581 4.340 0.000 0.000 0.197 222 R C -0.527 175.558 176.300 -0.358 0.000 0.943 222 R CA 0.257 56.248 56.100 -0.182 0.000 1.038 222 R CB -0.220 29.876 30.300 -0.341 0.000 0.957 222 R HN 0.491 nan 8.270 nan 0.000 0.484 223 F N -1.518 118.430 119.950 -0.002 0.000 2.544 223 F HA 0.446 4.973 4.527 0.000 0.000 0.378 223 F C 0.777 176.579 175.800 0.004 0.000 1.112 223 F CA -0.582 57.421 58.000 0.004 0.000 1.115 223 F CB 0.734 39.741 39.000 0.011 0.000 1.436 223 F HN -0.343 nan 8.300 nan 0.000 0.496 224 T N -1.688 113.014 114.554 0.247 0.000 2.754 224 T HA 0.587 4.938 4.350 0.000 0.000 0.296 224 T C -1.023 173.756 174.700 0.131 0.000 1.205 224 T CA -0.249 61.932 62.100 0.134 0.000 1.009 224 T CB 1.712 70.629 68.868 0.081 0.000 1.368 224 T HN 0.807 nan 8.240 nan 0.000 0.509 225 T N -0.203 114.409 114.554 0.096 0.000 2.681 225 T HA 0.668 5.018 4.350 0.000 0.000 0.296 225 T C -1.118 173.633 174.700 0.085 0.000 1.157 225 T CA -0.297 61.863 62.100 0.099 0.000 1.025 225 T CB 1.554 70.500 68.868 0.130 0.000 1.441 225 T HN 0.663 nan 8.240 nan 0.000 0.504 226 T N 1.778 116.391 114.554 0.099 0.000 2.940 226 T HA 0.498 4.848 4.350 0.000 0.000 0.288 226 T C 1.507 176.284 174.700 0.128 0.000 1.033 226 T CA -0.679 61.475 62.100 0.090 0.000 1.033 226 T CB 1.214 70.129 68.868 0.078 0.000 1.079 226 T HN 0.496 nan 8.240 nan 0.000 0.496 227 L N 1.460 122.748 121.223 0.109 0.000 2.083 227 L HA -0.143 4.197 4.340 0.000 0.000 0.209 227 L C 2.286 179.270 176.870 0.190 0.000 1.083 227 L CA 1.233 56.161 54.840 0.148 0.000 0.752 227 L CB -0.418 41.706 42.059 0.108 0.000 0.899 227 L HN 0.576 nan 8.230 nan 0.000 0.433 228 N N 0.229 119.007 118.700 0.129 0.000 2.028 228 N HA -0.197 4.544 4.740 0.000 0.000 0.194 228 N C 1.457 177.030 175.510 0.106 0.000 1.050 228 N CA 1.557 54.670 53.050 0.106 0.000 0.848 228 N CB -0.231 38.300 38.487 0.072 0.000 1.038 228 N HN 0.171 nan 8.380 nan 0.000 0.423 229 D N -0.497 119.964 120.400 0.101 0.000 2.149 229 D HA -0.161 4.480 4.640 0.000 0.000 0.198 229 D C 1.676 178.029 176.300 0.088 0.000 0.990 229 D CA 0.613 54.660 54.000 0.078 0.000 0.839 229 D CB -0.364 40.480 40.800 0.073 0.000 0.948 229 D HN 0.257 nan 8.370 nan 0.000 0.460 230 F N 1.740 121.703 119.950 0.021 0.000 2.084 230 F HA -0.144 4.383 4.527 0.000 0.000 0.296 230 F C 1.911 177.726 175.800 0.026 0.000 1.111 230 F CA 1.111 59.120 58.000 0.015 0.000 1.224 230 F CB -0.214 38.800 39.000 0.023 0.000 0.991 230 F HN -0.162 nan 8.300 nan 0.000 0.471 231 N N 1.065 119.850 118.700 0.142 0.000 2.205 231 N HA -0.191 4.549 4.740 0.000 0.000 0.186 231 N C 2.026 177.500 175.510 -0.061 0.000 1.015 231 N CA 1.652 54.737 53.050 0.057 0.000 0.862 231 N CB -0.635 37.948 38.487 0.160 0.000 0.986 231 N HN 0.386 nan 8.380 nan 0.000 0.429 232 L N 0.205 121.401 121.223 -0.045 0.000 2.046 232 L HA -0.118 4.222 4.340 0.000 0.000 0.208 232 L C 2.146 178.959 176.870 -0.095 0.000 1.077 232 L CA 0.840 55.651 54.840 -0.049 0.000 0.747 232 L CB -0.408 41.638 42.059 -0.022 0.000 0.896 232 L HN -0.011 nan 8.230 nan 0.000 0.432 233 V N -0.257 119.558 119.914 -0.165 0.000 2.488 233 V HA -0.151 3.969 4.120 0.000 0.000 0.246 233 V C 2.743 178.739 176.094 -0.164 0.000 1.046 233 V CA 1.405 63.617 62.300 -0.147 0.000 1.053 233 V CB -0.753 30.949 31.823 -0.201 0.000 0.679 233 V HN 0.425 nan 8.190 nan 0.000 0.458 234 A N 1.565 124.146 122.820 -0.399 0.000 1.892 234 A HA -0.316 4.004 4.320 0.000 0.000 0.218 234 A C 2.309 179.883 177.584 -0.017 0.000 1.188 234 A CA 2.716 54.561 52.037 -0.320 0.000 0.631 234 A CB -0.608 18.180 19.000 -0.353 0.000 0.822 234 A HN 0.691 nan 8.150 nan 0.000 0.447 235 M N -0.829 118.758 119.600 -0.022 0.000 2.279 235 M HA -0.103 4.377 4.480 0.000 0.000 0.264 235 M C 1.835 178.117 176.300 -0.030 0.000 1.062 235 M CA 2.451 57.757 55.300 0.010 0.000 1.099 235 M CB -0.447 32.154 32.600 0.001 0.000 1.394 235 M HN 0.222 nan 8.290 nan 0.000 0.426 236 K N 1.317 121.658 120.400 -0.098 0.000 2.009 236 K HA -0.178 4.142 4.320 0.000 0.000 0.210 236 K C 1.054 177.461 176.600 -0.323 0.000 1.049 236 K CA 2.031 58.163 56.287 -0.259 0.000 0.929 236 K CB -1.036 31.222 32.500 -0.404 0.000 0.714 236 K HN 0.601 nan 8.250 nan 0.000 0.440 237 Y N 0.465 120.739 120.300 -0.043 0.000 2.477 237 Y HA 0.159 4.710 4.550 0.000 0.000 0.303 237 Y C 0.299 176.299 175.900 0.167 0.000 1.202 237 Y CA 0.390 58.508 58.100 0.031 0.000 1.282 237 Y CB -0.467 37.958 38.460 -0.057 0.000 1.071 237 Y HN 0.356 nan 8.280 nan 0.000 0.510 238 N N -1.394 117.427 118.700 0.201 0.000 2.818 238 N HA -0.261 4.479 4.740 0.000 0.000 0.250 238 N C -1.047 174.584 175.510 0.203 0.000 1.108 238 N CA 0.193 53.338 53.050 0.158 0.000 0.745 238 N CB -1.771 36.772 38.487 0.093 0.000 1.104 238 N HN 0.254 nan 8.380 nan 0.000 0.557 239 Y N 1.004 121.328 120.300 0.040 0.000 2.301 239 Y HA 0.309 4.859 4.550 0.000 0.000 0.328 239 Y C 1.217 177.149 175.900 0.054 0.000 1.242 239 Y CA -0.409 57.718 58.100 0.044 0.000 1.323 239 Y CB 0.561 39.050 38.460 0.050 0.000 1.266 239 Y HN 0.048 nan 8.280 nan 0.000 0.527 240 E N 3.842 124.102 120.200 0.099 0.000 2.384 240 E HA 0.091 4.441 4.350 0.000 0.000 0.266 240 E C -2.372 174.345 176.600 0.195 0.000 1.012 240 E CA -1.495 54.963 56.400 0.097 0.000 0.901 240 E CB 0.594 30.305 29.700 0.019 0.000 0.967 240 E HN 0.319 nan 8.360 nan 0.000 0.435 241 P HA -0.002 nan 4.420 nan 0.000 0.268 241 P C -0.456 177.021 177.300 0.295 0.000 1.204 241 P CA -0.178 63.063 63.100 0.235 0.000 0.768 241 P CB 0.407 32.214 31.700 0.177 0.000 0.842 242 L N 4.311 125.743 121.223 0.347 0.000 2.326 242 L HA 0.459 4.799 4.340 0.000 0.000 0.278 242 L C 0.397 177.470 176.870 0.339 0.000 1.092 242 L CA 0.478 55.528 54.840 0.350 0.000 0.810 242 L CB 0.563 42.726 42.059 0.173 0.000 1.153 242 L HN 0.446 nan 8.230 nan 0.000 0.439 243 T N 0.573 115.392 114.554 0.442 0.000 2.949 243 T HA 0.319 4.670 4.350 0.000 0.000 0.287 243 T C 0.625 175.354 174.700 0.048 0.000 1.034 243 T CA -0.507 61.650 62.100 0.095 0.000 1.018 243 T CB 1.412 70.192 68.868 -0.148 0.000 1.135 243 T HN 0.574 nan 8.240 nan 0.000 0.532 244 Q N 0.192 119.998 119.800 0.010 0.000 2.096 244 Q HA -0.095 4.245 4.340 0.000 0.000 0.204 244 Q C 1.729 177.727 176.000 -0.002 0.000 0.982 244 Q CA 2.184 57.995 55.803 0.014 0.000 0.850 244 Q CB -0.704 28.039 28.738 0.009 0.000 0.901 244 Q HN 0.879 nan 8.270 nan 0.000 0.422 245 D N -1.270 119.092 120.400 -0.063 0.000 2.123 245 D HA -0.198 4.442 4.640 0.000 0.000 0.196 245 D C 1.528 177.825 176.300 -0.006 0.000 0.992 245 D CA 1.304 55.265 54.000 -0.064 0.000 0.833 245 D CB -0.063 40.660 40.800 -0.130 0.000 0.954 245 D HN 0.410 nan 8.370 nan 0.000 0.455 246 H N -0.316 118.787 119.070 0.054 0.000 2.319 246 H HA -0.086 4.470 4.556 0.000 0.000 0.299 246 H C 2.439 177.789 175.328 0.036 0.000 1.092 246 H CA 1.264 57.346 56.048 0.057 0.000 1.302 246 H CB -0.742 29.056 29.762 0.060 0.000 1.373 246 H HN 0.105 nan 8.280 nan 0.000 0.497 247 V N 1.469 121.472 119.914 0.148 0.000 2.324 247 V HA -0.251 3.869 4.120 0.000 0.000 0.250 247 V C 1.946 178.065 176.094 0.041 0.000 1.060 247 V CA 2.202 64.546 62.300 0.073 0.000 1.042 247 V CB -0.413 31.436 31.823 0.045 0.000 0.650 247 V HN 0.339 nan 8.190 nan 0.000 0.450 248 D N -0.329 120.095 120.400 0.039 0.000 2.219 248 D HA -0.052 4.588 4.640 0.000 0.000 0.205 248 D C 1.980 178.289 176.300 0.014 0.000 0.970 248 D CA 0.976 54.988 54.000 0.019 0.000 0.851 248 D CB -0.173 40.640 40.800 0.022 0.000 0.943 248 D HN 0.427 nan 8.370 nan 0.000 0.488 249 I N 0.148 120.749 120.570 0.051 0.000 2.439 249 I HA -0.164 4.006 4.170 0.000 0.000 0.251 249 I C 1.807 177.897 176.117 -0.044 0.000 1.139 249 I CA 0.617 61.948 61.300 0.052 0.000 1.438 249 I CB -0.039 38.056 38.000 0.159 0.000 1.085 249 I HN -0.037 nan 8.210 nan 0.000 0.427 250 L N 0.656 121.852 121.223 -0.045 0.000 2.610 250 L HA 0.049 4.390 4.340 0.000 0.000 0.232 250 L C 2.443 179.172 176.870 -0.235 0.000 1.149 250 L CA 0.228 54.973 54.840 -0.159 0.000 0.872 250 L CB -0.814 41.189 42.059 -0.092 0.000 0.992 250 L HN 0.256 nan 8.230 nan 0.000 0.447 251 G N 1.681 110.395 108.800 -0.143 0.000 2.553 251 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 251 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 251 G C -0.628 174.168 174.900 -0.173 0.000 1.195 251 G CA 0.870 45.893 45.100 -0.129 0.000 0.779 251 G HN 0.316 nan 8.290 nan 0.000 0.577 252 P HA -0.067 nan 4.420 nan 0.000 0.214 252 P C 2.159 179.321 177.300 -0.231 0.000 1.163 252 P CA 0.820 63.810 63.100 -0.184 0.000 0.889 252 P CB -0.179 31.402 31.700 -0.198 0.000 0.790 253 L N -1.022 119.992 121.223 -0.347 0.000 2.012 253 L HA -0.194 4.146 4.340 0.000 0.000 0.210 253 L C 2.623 179.162 176.870 -0.552 0.000 1.073 253 L CA 1.877 56.430 54.840 -0.478 0.000 0.748 253 L CB -1.199 40.428 42.059 -0.720 0.000 0.891 253 L HN 0.062 nan 8.230 nan 0.000 0.431 254 S N -0.473 114.852 115.700 -0.625 0.000 2.383 254 S HA -0.188 4.282 4.470 0.000 0.000 0.229 254 S C 2.018 176.571 174.600 -0.078 0.000 1.030 254 S CA 1.303 59.340 58.200 -0.272 0.000 1.002 254 S CB -0.057 63.053 63.200 -0.151 0.000 0.829 254 S HN 0.446 nan 8.310 nan 0.000 0.467 255 A N 0.479 123.233 122.820 -0.110 0.000 1.930 255 A HA 0.036 4.356 4.320 0.000 0.000 0.215 255 A C 2.135 179.689 177.584 -0.050 0.000 1.176 255 A CA 1.239 53.239 52.037 -0.061 0.000 0.632 255 A CB -0.743 18.218 19.000 -0.065 0.000 0.819 255 A HN 0.679 nan 8.150 nan 0.000 0.445 256 Q N -0.063 119.695 119.800 -0.071 0.000 2.124 256 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 256 Q C 1.994 177.982 176.000 -0.020 0.000 0.977 256 Q CA 2.192 57.965 55.803 -0.050 0.000 0.850 256 Q CB -0.131 28.567 28.738 -0.067 0.000 0.901 256 Q HN 0.764 nan 8.270 nan 0.000 0.429 257 T N -4.685 109.876 114.554 0.011 0.000 3.051 257 T HA 0.237 4.587 4.350 0.000 0.000 0.255 257 T C 1.288 176.010 174.700 0.036 0.000 1.085 257 T CA 0.613 62.741 62.100 0.046 0.000 1.109 257 T CB 0.375 69.333 68.868 0.150 0.000 0.921 257 T HN 0.459 nan 8.240 nan 0.000 0.488 258 G N 1.596 110.418 108.800 0.037 0.000 2.147 258 G HA2 -0.204 3.756 3.960 0.000 0.000 0.244 258 G HA3 -0.204 3.756 3.960 0.000 0.000 0.244 258 G C -0.057 174.868 174.900 0.041 0.000 1.005 258 G CA 0.141 45.255 45.100 0.024 0.000 0.713 258 G HN 0.664 nan 8.290 nan 0.000 0.515 259 I N 1.406 122.037 120.570 0.103 0.000 2.328 259 I HA 0.571 4.741 4.170 0.000 0.000 0.287 259 I C 0.991 177.197 176.117 0.148 0.000 1.012 259 I CA -0.528 60.827 61.300 0.092 0.000 1.195 259 I CB 1.516 39.549 38.000 0.055 0.000 1.350 259 I HN 0.301 nan 8.210 nan 0.000 0.464 260 A N 5.562 128.429 122.820 0.078 0.000 2.531 260 A HA 0.163 4.483 4.320 0.000 0.000 0.236 260 A C 1.371 179.020 177.584 0.108 0.000 1.062 260 A CA -0.240 51.843 52.037 0.077 0.000 0.760 260 A CB 0.434 19.456 19.000 0.037 0.000 0.995 260 A HN 0.651 nan 8.150 nan 0.000 0.501 261 V N 2.762 122.749 119.914 0.122 0.000 2.324 261 V HA -0.278 3.842 4.120 0.000 0.000 0.250 261 V C 2.364 178.466 176.094 0.012 0.000 1.060 261 V CA 2.376 64.749 62.300 0.122 0.000 1.042 261 V CB -0.924 30.945 31.823 0.076 0.000 0.650 261 V HN 0.806 nan 8.190 nan 0.000 0.450 262 L N -0.334 120.890 121.223 0.001 0.000 2.275 262 L HA -0.145 4.195 4.340 0.000 0.000 0.215 262 L C 2.198 179.064 176.870 -0.005 0.000 1.119 262 L CA 1.129 55.956 54.840 -0.022 0.000 0.790 262 L CB -0.632 41.431 42.059 0.007 0.000 0.919 262 L HN 0.357 nan 8.230 nan 0.000 0.443 263 D N -0.351 120.053 120.400 0.007 0.000 2.123 263 D HA -0.186 4.454 4.640 0.000 0.000 0.200 263 D C 2.051 178.341 176.300 -0.016 0.000 0.976 263 D CA 1.064 55.071 54.000 0.011 0.000 0.831 263 D CB -0.030 40.773 40.800 0.005 0.000 0.974 263 D HN 0.108 nan 8.370 nan 0.000 0.469 264 M N 0.184 119.746 119.600 -0.063 0.000 2.159 264 M HA -0.114 4.366 4.480 0.000 0.000 0.263 264 M C 1.908 178.149 176.300 -0.098 0.000 1.063 264 M CA 1.184 56.403 55.300 -0.134 0.000 1.110 264 M CB -0.347 32.074 32.600 -0.299 0.000 1.374 264 M HN 0.045 nan 8.290 nan 0.000 0.411 265 C N -0.272 118.957 119.300 -0.118 0.000 2.413 265 C HA -0.098 4.362 4.460 0.000 0.000 0.276 265 C C 2.863 177.905 174.990 0.086 0.000 1.248 265 C CA 0.958 59.884 59.018 -0.154 0.000 1.742 265 C CB -1.809 25.679 27.740 -0.420 0.000 2.017 265 C HN 0.707 nan 8.230 nan 0.000 0.481 266 A N 0.456 123.318 122.820 0.069 0.000 1.940 266 A HA 0.017 4.338 4.320 0.000 0.000 0.219 266 A C 2.334 179.960 177.584 0.069 0.000 1.176 266 A CA 2.142 54.239 52.037 0.099 0.000 0.631 266 A CB -0.768 18.299 19.000 0.111 0.000 0.814 266 A HN 0.602 nan 8.150 nan 0.000 0.446 267 A N -0.680 122.166 122.820 0.044 0.000 1.929 267 A HA 0.048 4.368 4.320 0.000 0.000 0.216 267 A C 2.175 179.741 177.584 -0.030 0.000 1.176 267 A CA 1.322 53.377 52.037 0.029 0.000 0.628 267 A CB -0.464 18.577 19.000 0.068 0.000 0.816 267 A HN 0.517 nan 8.150 nan 0.000 0.444 268 L N -0.594 120.614 121.223 -0.025 0.000 2.109 268 L HA -0.134 4.207 4.340 0.000 0.000 0.207 268 L C 2.564 179.400 176.870 -0.057 0.000 1.086 268 L CA 1.926 56.738 54.840 -0.047 0.000 0.760 268 L CB -0.319 41.783 42.059 0.071 0.000 0.910 268 L HN 0.524 nan 8.230 nan 0.000 0.437 269 K N 0.251 120.678 120.400 0.045 0.000 2.032 269 K HA -0.305 4.015 4.320 0.000 0.000 0.209 269 K C 1.946 178.481 176.600 -0.108 0.000 1.048 269 K CA 2.151 58.402 56.287 -0.059 0.000 0.927 269 K CB -0.133 32.390 32.500 0.039 0.000 0.712 269 K HN 0.382 nan 8.250 nan 0.000 0.441 270 E N 0.461 120.627 120.200 -0.056 0.000 2.150 270 E HA -0.140 4.210 4.350 0.000 0.000 0.193 270 E C 2.067 178.628 176.600 -0.065 0.000 0.985 270 E CA 0.586 56.958 56.400 -0.046 0.000 0.814 270 E CB 0.016 29.713 29.700 -0.006 0.000 0.752 270 E HN 0.361 nan 8.360 nan 0.000 0.466 271 L N 0.512 121.673 121.223 -0.103 0.000 2.275 271 L HA -0.126 4.215 4.340 0.000 0.000 0.215 271 L C 2.175 178.927 176.870 -0.197 0.000 1.119 271 L CA 0.481 55.250 54.840 -0.118 0.000 0.790 271 L CB -0.037 41.911 42.059 -0.185 0.000 0.919 271 L HN 0.276 nan 8.230 nan 0.000 0.443 272 L N -1.455 119.560 121.223 -0.347 0.000 2.145 272 L HA -0.118 4.223 4.340 0.000 0.000 0.201 272 L C 2.509 179.061 176.870 -0.530 0.000 1.075 272 L CA 0.847 55.269 54.840 -0.696 0.000 0.773 272 L CB -0.357 41.033 42.059 -1.116 0.000 0.936 272 L HN 0.203 nan 8.230 nan 0.000 0.451 273 Q N -0.046 119.608 119.800 -0.242 0.000 2.167 273 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 273 Q C 1.611 177.620 176.000 0.016 0.000 0.970 273 Q CA 1.277 57.078 55.803 -0.003 0.000 0.855 273 Q CB 0.000 28.744 28.738 0.009 0.000 0.911 273 Q HN 0.513 nan 8.270 nan 0.000 0.438 274 N N -0.882 117.812 118.700 -0.011 0.000 2.420 274 N HA 0.153 4.893 4.740 0.000 0.000 0.185 274 N C 0.643 176.177 175.510 0.040 0.000 1.033 274 N CA 1.239 54.307 53.050 0.029 0.000 0.879 274 N CB 0.527 39.045 38.487 0.053 0.000 1.071 274 N HN 0.247 nan 8.380 nan 0.000 0.437 275 G N 0.240 109.061 108.800 0.035 0.000 2.525 275 G HA2 -0.158 3.802 3.960 0.000 0.000 0.685 275 G HA3 -0.158 3.802 3.960 0.000 0.000 0.685 275 G C 0.265 175.258 174.900 0.155 0.000 1.290 275 G CA -0.082 45.054 45.100 0.060 0.000 0.915 275 G HN 0.046 nan 8.290 nan 0.000 0.548 276 M N 0.294 120.002 119.600 0.181 0.000 2.419 276 M HA 0.103 4.583 4.480 0.000 0.000 0.264 276 M C 1.034 177.401 176.300 0.112 0.000 1.082 276 M CA 1.228 56.709 55.300 0.302 0.000 1.119 276 M CB -0.449 32.319 32.600 0.280 0.000 1.398 276 M HN 0.690 nan 8.290 nan 0.000 0.453 277 N N 1.063 119.797 118.700 0.056 0.000 2.681 277 N HA -0.173 4.568 4.740 0.000 0.000 0.259 277 N C 0.672 176.144 175.510 -0.064 0.000 1.066 277 N CA -0.163 52.881 53.050 -0.011 0.000 0.717 277 N CB -1.319 37.151 38.487 -0.029 0.000 0.885 277 N HN 0.694 nan 8.380 nan 0.000 0.547 278 G N -0.836 107.947 108.800 -0.028 0.000 2.322 278 G HA2 -0.410 3.550 3.960 0.000 0.000 0.264 278 G HA3 -0.410 3.550 3.960 0.000 0.000 0.264 278 G C 0.507 175.365 174.900 -0.070 0.000 0.992 278 G CA 0.832 45.907 45.100 -0.041 0.000 0.624 278 G HN 0.435 nan 8.290 nan 0.000 0.543 279 R N 1.181 121.597 120.500 -0.140 0.000 2.679 279 R HA 0.572 4.913 4.340 0.000 0.000 0.269 279 R C 0.748 177.074 176.300 0.043 0.000 1.076 279 R CA 0.717 56.680 56.100 -0.228 0.000 1.160 279 R CB 0.347 30.172 30.300 -0.793 0.000 1.054 279 R HN 0.624 nan 8.270 nan 0.000 0.507 280 T N -1.727 112.897 114.554 0.116 0.000 2.893 280 T HA 0.650 5.000 4.350 0.000 0.000 0.291 280 T C 0.278 175.229 174.700 0.418 0.000 1.028 280 T CA -0.759 61.495 62.100 0.257 0.000 0.995 280 T CB 1.320 70.287 68.868 0.166 0.000 1.051 280 T HN 0.349 nan 8.240 nan 0.000 0.470 281 I N 3.083 123.901 120.570 0.412 0.000 2.362 281 I HA 0.334 4.505 4.170 0.000 0.000 0.289 281 I C 0.432 176.621 176.117 0.120 0.000 0.994 281 I CA -1.052 60.415 61.300 0.278 0.000 1.158 281 I CB 1.374 39.454 38.000 0.133 0.000 1.315 281 I HN 0.770 nan 8.210 nan 0.000 0.451 282 L N 6.854 128.071 121.223 -0.009 0.000 3.678 282 L HA -0.266 4.074 4.340 0.000 0.000 0.425 282 L C 1.099 178.069 176.870 0.167 0.000 1.240 282 L CA 0.732 55.564 54.840 -0.014 0.000 0.876 282 L CB -1.511 40.405 42.059 -0.238 0.000 1.766 282 L HN 1.163 nan 8.230 nan 0.000 0.917 283 G N -0.197 108.701 108.800 0.164 0.000 2.249 283 G HA2 -0.306 3.654 3.960 0.000 0.000 0.273 283 G HA3 -0.306 3.654 3.960 0.000 0.000 0.273 283 G C 0.169 175.194 174.900 0.209 0.000 1.036 283 G CA 0.858 46.057 45.100 0.165 0.000 0.824 283 G HN 0.778 nan 8.290 nan 0.000 0.504 284 S N -1.797 114.073 115.700 0.283 0.000 2.570 284 S HA 0.765 5.235 4.470 0.000 0.000 0.286 284 S C 1.171 175.929 174.600 0.262 0.000 1.099 284 S CA 0.819 59.196 58.200 0.294 0.000 0.913 284 S CB 1.696 65.164 63.200 0.447 0.000 1.085 284 S HN 1.066 nan 8.310 nan 0.000 0.480 285 T N 1.056 115.711 114.554 0.169 0.000 3.022 285 T HA 0.360 4.710 4.350 0.000 0.000 0.250 285 T C 0.351 175.113 174.700 0.103 0.000 1.060 285 T CA 0.078 62.260 62.100 0.137 0.000 1.013 285 T CB -0.175 68.745 68.868 0.086 0.000 0.982 285 T HN 0.386 nan 8.240 nan 0.000 0.508 286 I N 0.879 121.481 120.570 0.052 0.000 2.863 286 I HA 0.485 4.655 4.170 0.000 0.000 0.311 286 I C -0.969 175.045 176.117 -0.172 0.000 1.026 286 I CA -2.038 59.239 61.300 -0.038 0.000 1.077 286 I CB 1.953 39.905 38.000 -0.080 0.000 1.262 286 I HN 0.121 nan 8.210 nan 0.000 0.461 287 L N 5.352 126.458 121.223 -0.196 0.000 2.312 287 L HA 0.280 4.620 4.340 0.000 0.000 0.287 287 L C -0.051 176.476 176.870 -0.571 0.000 1.091 287 L CA -0.558 54.078 54.840 -0.340 0.000 0.846 287 L CB -0.004 42.021 42.059 -0.057 0.000 1.219 287 L HN 0.467 nan 8.230 nan 0.000 0.439 288 E N 3.307 122.765 120.200 -1.237 0.000 2.417 288 E HA -0.055 4.295 4.350 0.000 0.000 0.261 288 E C 0.231 176.523 176.600 -0.514 0.000 1.000 288 E CA 0.249 56.057 56.400 -0.987 0.000 0.919 288 E CB 0.980 29.742 29.700 -1.563 0.000 0.955 288 E HN 0.510 nan 8.360 nan 0.000 0.455 289 D N 2.081 122.275 120.400 -0.343 0.000 2.501 289 D HA -0.012 4.628 4.640 0.000 0.000 0.224 289 D C -0.070 176.117 176.300 -0.189 0.000 1.202 289 D CA -0.019 53.850 54.000 -0.217 0.000 0.829 289 D CB 0.244 40.895 40.800 -0.248 0.000 1.023 289 D HN 0.291 nan 8.370 nan 0.000 0.499 290 E N 0.338 120.378 120.200 -0.267 0.000 2.815 290 E HA 0.192 4.542 4.350 0.000 0.000 0.211 290 E C -0.836 175.543 176.600 -0.369 0.000 1.004 290 E CA -0.326 55.886 56.400 -0.314 0.000 1.173 290 E CB 0.414 29.875 29.700 -0.399 0.000 1.163 290 E HN 0.209 nan 8.360 nan 0.000 0.449 291 F N 1.417 121.395 119.950 0.047 0.000 2.500 291 F HA 0.133 4.660 4.527 0.000 0.000 0.349 291 F C 0.923 176.821 175.800 0.164 0.000 1.127 291 F CA -0.955 57.141 58.000 0.160 0.000 0.998 291 F CB 1.541 40.741 39.000 0.333 0.000 1.237 291 F HN -0.133 nan 8.300 nan 0.000 0.439 292 T N 0.534 115.308 114.554 0.366 0.000 2.788 292 T HA 0.215 4.565 4.350 0.000 0.000 0.287 292 T C -2.017 172.895 174.700 0.353 0.000 1.007 292 T CA -1.665 60.638 62.100 0.338 0.000 1.005 292 T CB 1.388 70.472 68.868 0.361 0.000 1.012 292 T HN 0.216 nan 8.240 nan 0.000 0.530 293 P HA 0.007 nan 4.420 nan 0.000 0.219 293 P C 0.903 178.204 177.300 0.002 0.000 1.146 293 P CA 0.907 64.046 63.100 0.065 0.000 0.808 293 P CB -0.147 31.496 31.700 -0.094 0.000 0.779 294 F N -0.126 119.894 119.950 0.116 0.000 2.128 294 F HA -0.111 4.416 4.527 0.000 0.000 0.295 294 F C 2.081 177.963 175.800 0.138 0.000 1.100 294 F CA 1.239 59.313 58.000 0.124 0.000 1.260 294 F CB -1.427 37.663 39.000 0.149 0.000 1.009 294 F HN -0.096 nan 8.300 nan 0.000 0.476 295 D N 0.431 121.059 120.400 0.380 0.000 2.104 295 D HA -0.152 4.488 4.640 0.000 0.000 0.194 295 D C 2.593 179.032 176.300 0.233 0.000 0.994 295 D CA 1.383 55.554 54.000 0.284 0.000 0.830 295 D CB -0.840 40.201 40.800 0.402 0.000 0.959 295 D HN 0.092 nan 8.370 nan 0.000 0.452 296 V N 1.048 121.108 119.914 0.243 0.000 2.252 296 V HA -0.248 3.872 4.120 0.000 0.000 0.249 296 V C 2.741 178.909 176.094 0.123 0.000 1.056 296 V CA 1.285 63.700 62.300 0.191 0.000 1.022 296 V CB -0.547 31.311 31.823 0.058 0.000 0.641 296 V HN 0.057 nan 8.190 nan 0.000 0.445 297 V N -0.250 119.703 119.914 0.064 0.000 2.295 297 V HA -0.307 3.813 4.120 0.000 0.000 0.246 297 V C 2.569 178.695 176.094 0.052 0.000 1.049 297 V CA 2.542 64.856 62.300 0.023 0.000 1.024 297 V CB -0.760 31.046 31.823 -0.027 0.000 0.648 297 V HN 0.534 nan 8.190 nan 0.000 0.447 298 R N -0.365 120.193 120.500 0.098 0.000 2.094 298 R HA -0.246 4.094 4.340 0.000 0.000 0.239 298 R C 2.387 178.710 176.300 0.038 0.000 1.137 298 R CA 2.239 58.397 56.100 0.097 0.000 0.943 298 R CB -0.295 30.094 30.300 0.149 0.000 0.850 298 R HN 0.548 nan 8.270 nan 0.000 0.433 299 Q N -0.941 118.868 119.800 0.016 0.000 2.172 299 Q HA -0.106 4.235 4.340 0.000 0.000 0.200 299 Q C 1.940 177.944 176.000 0.005 0.000 0.964 299 Q CA 1.323 57.092 55.803 -0.056 0.000 0.855 299 Q CB 0.241 28.819 28.738 -0.266 0.000 0.918 299 Q HN 0.488 nan 8.270 nan 0.000 0.444 300 C N -0.592 118.749 119.300 0.067 0.000 2.594 300 C HA 0.121 4.581 4.460 0.000 0.000 0.265 300 C C 1.868 176.864 174.990 0.010 0.000 1.351 300 C CA 0.067 59.118 59.018 0.056 0.000 1.744 300 C CB -0.128 27.648 27.740 0.060 0.000 1.890 300 C HN 0.289 nan 8.230 nan 0.000 0.551 301 S N -0.113 115.585 115.700 -0.003 0.000 2.593 301 S HA 0.313 4.783 4.470 0.000 0.000 0.236 301 S C 1.412 175.986 174.600 -0.043 0.000 0.991 301 S CA 0.575 58.760 58.200 -0.025 0.000 0.963 301 S CB 0.165 63.345 63.200 -0.032 0.000 0.865 301 S HN 0.719 nan 8.310 nan 0.000 0.488 302 G N 2.192 110.970 108.800 -0.036 0.000 2.416 302 G HA2 -0.269 3.691 3.960 0.000 0.000 0.301 302 G HA3 -0.269 3.691 3.960 0.000 0.000 0.301 302 G C 0.195 175.040 174.900 -0.091 0.000 0.985 302 G CA 0.194 45.265 45.100 -0.048 0.000 0.934 302 G HN 0.455 nan 8.290 nan 0.000 0.513 303 V N 1.020 120.866 119.914 -0.114 0.000 2.617 303 V HA 0.359 4.479 4.120 0.000 0.000 0.304 303 V C 1.335 177.160 176.094 -0.448 0.000 1.040 303 V CA 0.793 62.938 62.300 -0.258 0.000 1.149 303 V CB 0.346 32.040 31.823 -0.215 0.000 0.914 303 V HN 0.803 nan 8.190 nan 0.000 0.487 304 T N 2.319 116.535 114.554 -0.564 0.000 2.948 304 T HA 0.836 5.186 4.350 0.000 0.000 0.285 304 T C -0.762 173.362 174.700 -0.961 0.000 1.019 304 T CA -0.577 61.199 62.100 -0.539 0.000 1.013 304 T CB 1.689 70.432 68.868 -0.207 0.000 1.117 304 T HN 0.237 nan 8.240 nan 0.000 0.533 305 F N 0.000 119.994 119.950 0.073 0.000 2.286 305 F HA 0.000 4.527 4.527 0.000 0.000 0.279 305 F CA 0.000 58.048 58.000 0.080 0.000 1.383 305 F CB 0.000 39.074 39.000 0.123 0.000 1.145 305 F HN 0.000 nan 8.300 nan 0.000 0.574