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 1kyz_1_E DATA FIRST_RESID 5 DATA SEQUENCE GETQITPTHI SDEEANLFAM QLASASVLPM ILKSALELDL LEIIAKAGPG DATA SEQUENCE AQISPIEIAS QLPTTNPDAP VMLDRMLRLL ACYIILTCSV RTQQDGKVQR DATA SEQUENCE LYGLATVAKY LVKNEDGVSI SALNLMNQDK VLMESWYHLK DAVLDGGIPF DATA SEQUENCE NKAYGMTAFE YHGTDPRFNK VFNKGMSDHS TITMKKILET YTGFEGLKSL DATA SEQUENCE VDVGGGTGAV INTIVSKYPT IKGINFDLPH VIEDAPSYPG VEHVGGDMFV DATA SEQUENCE SIPKADAVFM KWICHDWSDE HCLKFLKNCY EALPDNGKVI VAECILPVAP DATA SEQUENCE DSSLATKGVV HIDVIMLAHN PGGKERTQKE FEDLAKGAGF QGFKVHCNAF DATA SEQUENCE NTYIMEFLKK V 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 5 G C 0.000 174.902 174.900 0.004 0.000 0.946 5 G CA 0.000 45.107 45.100 0.012 0.000 0.502 6 E N 0.027 120.230 120.200 0.005 0.000 2.051 6 E HA -0.001 4.347 4.350 -0.004 0.000 0.189 6 E C 1.131 177.734 176.600 0.004 0.000 0.979 6 E CA 1.054 57.452 56.400 -0.003 0.000 0.803 6 E CB -0.216 29.482 29.700 -0.002 0.000 0.761 6 E HN 0.409 nan 8.360 nan 0.000 0.451 7 T N 3.544 118.107 114.554 0.016 0.000 2.751 7 T HA 0.201 4.549 4.350 -0.004 0.000 0.290 7 T C 0.176 174.896 174.700 0.034 0.000 0.919 7 T CA 0.220 62.336 62.100 0.027 0.000 1.136 7 T CB 0.451 69.340 68.868 0.035 0.000 0.875 7 T HN 0.017 nan 8.240 nan 0.000 0.532 8 Q N 1.399 121.225 119.800 0.045 0.000 2.501 8 Q HA 0.429 4.767 4.340 -0.004 0.000 0.288 8 Q C 1.307 177.376 176.000 0.115 0.000 1.051 8 Q CA -0.930 54.910 55.803 0.061 0.000 0.788 8 Q CB 2.053 30.817 28.738 0.042 0.000 1.469 8 Q HN 0.721 nan 8.270 nan 0.000 0.416 9 I N -2.402 118.254 120.570 0.144 0.000 2.676 9 I HA -0.022 4.146 4.170 -0.004 0.000 0.259 9 I C 0.650 176.940 176.117 0.288 0.000 1.194 9 I CA 0.789 62.242 61.300 0.254 0.000 1.473 9 I CB -0.174 37.909 38.000 0.139 0.000 1.096 9 I HN 0.543 nan 8.210 nan 0.000 0.443 10 T N -0.917 113.737 114.554 0.167 0.000 2.896 10 T HA 0.557 4.905 4.350 -0.004 0.000 0.297 10 T C -2.886 171.804 174.700 -0.017 0.000 1.108 10 T CA -1.781 60.387 62.100 0.113 0.000 1.004 10 T CB 1.786 70.781 68.868 0.212 0.000 1.159 10 T HN -0.048 nan 8.240 nan 0.000 0.499 11 P HA 0.138 nan 4.420 nan 0.000 0.271 11 P C 1.254 178.484 177.300 -0.116 0.000 1.220 11 P CA -0.202 62.802 63.100 -0.160 0.000 0.768 11 P CB 0.993 32.533 31.700 -0.266 0.000 0.848 12 T N 0.182 114.721 114.554 -0.025 0.000 2.788 12 T HA -0.132 4.215 4.350 -0.004 0.000 0.268 12 T C 0.900 175.642 174.700 0.069 0.000 1.044 12 T CA 0.986 63.086 62.100 -0.001 0.000 1.139 12 T CB -0.900 67.935 68.868 -0.055 0.000 0.867 12 T HN 0.787 nan 8.240 nan 0.000 0.454 13 H N -1.606 117.413 119.070 -0.085 0.000 2.928 13 H HA 0.800 5.354 4.556 -0.003 0.000 0.371 13 H C -1.515 173.746 175.328 -0.113 0.000 1.186 13 H CA -1.786 54.222 56.048 -0.067 0.000 1.134 13 H CB 1.738 31.481 29.762 -0.032 0.000 1.824 13 H HN 0.158 nan 8.280 nan 0.000 0.554 14 I N 1.422 121.901 120.570 -0.151 0.000 2.827 14 I HA 0.203 4.371 4.170 -0.004 0.000 0.298 14 I C -0.692 175.321 176.117 -0.173 0.000 1.235 14 I CA -0.736 60.432 61.300 -0.220 0.000 1.021 14 I CB 2.755 40.661 38.000 -0.156 0.000 1.259 14 I HN 0.721 nan 8.210 nan 0.000 0.427 15 S N 2.735 118.335 115.700 -0.166 0.000 2.616 15 S HA 0.166 4.634 4.470 -0.004 0.000 0.277 15 S C 0.246 174.822 174.600 -0.040 0.000 1.234 15 S CA -0.703 57.434 58.200 -0.103 0.000 1.028 15 S CB 1.353 64.491 63.200 -0.103 0.000 0.988 15 S HN 0.552 nan 8.310 nan 0.000 0.522 16 D N 1.793 122.182 120.400 -0.018 0.000 2.190 16 D HA -0.137 4.501 4.640 -0.004 0.000 0.200 16 D C 1.538 177.844 176.300 0.010 0.000 0.992 16 D CA 1.314 55.318 54.000 0.006 0.000 0.854 16 D CB -0.218 40.585 40.800 0.006 0.000 0.936 16 D HN 0.719 nan 8.370 nan 0.000 0.462 17 E N 0.786 120.984 120.200 -0.002 0.000 2.516 17 E HA -0.105 4.243 4.350 -0.004 0.000 0.199 17 E C 0.888 177.493 176.600 0.009 0.000 1.069 17 E CA 0.423 56.825 56.400 0.002 0.000 0.876 17 E CB -0.787 28.911 29.700 -0.005 0.000 0.843 17 E HN 0.571 nan 8.360 nan 0.000 0.530 18 E N 0.191 120.398 120.200 0.011 0.000 2.558 18 E HA 0.407 4.755 4.350 -0.004 0.000 0.205 18 E C 1.226 177.876 176.600 0.083 0.000 1.006 18 E CA 0.177 56.593 56.400 0.026 0.000 0.961 18 E CB 0.471 30.165 29.700 -0.010 0.000 1.044 18 E HN 0.190 nan 8.360 nan 0.000 0.465 19 A N 1.998 124.868 122.820 0.083 0.000 1.898 19 A HA -0.251 4.067 4.320 -0.004 0.000 0.216 19 A C 2.090 179.735 177.584 0.101 0.000 1.181 19 A CA 1.818 53.926 52.037 0.117 0.000 0.620 19 A CB -0.783 18.258 19.000 0.069 0.000 0.819 19 A HN 0.384 nan 8.150 nan 0.000 0.442 20 N N -0.121 118.617 118.700 0.063 0.000 2.084 20 N HA -0.096 4.642 4.740 -0.004 0.000 0.190 20 N C 1.608 177.159 175.510 0.068 0.000 1.030 20 N CA 1.547 54.625 53.050 0.046 0.000 0.849 20 N CB -0.343 38.161 38.487 0.030 0.000 1.012 20 N HN 0.446 nan 8.380 nan 0.000 0.423 21 L N -0.655 120.619 121.223 0.084 0.000 2.042 21 L HA -0.163 4.175 4.340 -0.004 0.000 0.210 21 L C 2.167 179.146 176.870 0.183 0.000 1.076 21 L CA 1.230 56.129 54.840 0.098 0.000 0.749 21 L CB -0.591 41.510 42.059 0.070 0.000 0.893 21 L HN 0.299 nan 8.230 nan 0.000 0.432 22 F N 0.365 120.319 119.950 0.007 0.000 2.163 22 F HA -0.199 4.326 4.527 -0.004 0.000 0.297 22 F C 2.529 178.338 175.800 0.015 0.000 1.094 22 F CA 0.733 58.741 58.000 0.014 0.000 1.290 22 F CB 0.099 39.106 39.000 0.012 0.000 1.017 22 F HN 0.043 nan 8.300 nan 0.000 0.483 23 A N 0.700 123.513 122.820 -0.010 0.000 1.902 23 A HA -0.224 4.094 4.320 -0.004 0.000 0.217 23 A C 2.097 179.642 177.584 -0.066 0.000 1.181 23 A CA 1.622 53.578 52.037 -0.135 0.000 0.623 23 A CB -0.655 18.302 19.000 -0.072 0.000 0.818 23 A HN 0.396 nan 8.150 nan 0.000 0.443 24 M N -0.569 119.036 119.600 0.009 0.000 2.159 24 M HA -0.178 4.300 4.480 -0.004 0.000 0.263 24 M C 2.330 178.656 176.300 0.044 0.000 1.063 24 M CA 1.939 57.253 55.300 0.023 0.000 1.110 24 M CB -1.326 31.297 32.600 0.039 0.000 1.374 24 M HN 0.752 nan 8.290 nan 0.000 0.411 25 Q N 0.512 120.370 119.800 0.097 0.000 2.084 25 Q HA -0.147 4.191 4.340 -0.004 0.000 0.202 25 Q C 2.036 178.087 176.000 0.086 0.000 0.978 25 Q CA 1.300 57.189 55.803 0.143 0.000 0.844 25 Q CB -0.066 28.831 28.738 0.266 0.000 0.898 25 Q HN 0.488 nan 8.270 nan 0.000 0.426 26 L N 0.337 121.559 121.223 -0.002 0.000 2.141 26 L HA -0.092 4.246 4.340 -0.004 0.000 0.209 26 L C 2.537 179.366 176.870 -0.069 0.000 1.094 26 L CA 0.720 55.511 54.840 -0.083 0.000 0.763 26 L CB -0.545 41.355 42.059 -0.265 0.000 0.908 26 L HN 0.300 nan 8.230 nan 0.000 0.437 27 A N -0.295 122.493 122.820 -0.053 0.000 2.070 27 A HA -0.143 4.175 4.320 -0.004 0.000 0.220 27 A C 1.861 179.432 177.584 -0.023 0.000 1.159 27 A CA 1.776 53.788 52.037 -0.041 0.000 0.656 27 A CB -0.302 18.681 19.000 -0.029 0.000 0.800 27 A HN 0.504 nan 8.150 nan 0.000 0.453 28 S N -2.714 112.983 115.700 -0.006 0.000 3.025 28 S HA 0.557 5.025 4.470 -0.004 0.000 0.251 28 S C 0.965 175.566 174.600 0.002 0.000 0.954 28 S CA 0.420 58.621 58.200 0.001 0.000 1.092 28 S CB 0.052 63.263 63.200 0.018 0.000 1.079 28 S HN 0.753 nan 8.310 nan 0.000 0.543 29 A N 2.279 125.092 122.820 -0.011 0.000 2.125 29 A HA 0.018 4.335 4.320 -0.004 0.000 0.219 29 A C 2.263 179.810 177.584 -0.063 0.000 1.156 29 A CA 1.463 53.489 52.037 -0.019 0.000 0.671 29 A CB -0.971 18.019 19.000 -0.017 0.000 0.794 29 A HN 1.050 nan 8.150 nan 0.000 0.459 30 S N -0.494 115.170 115.700 -0.060 0.000 2.474 30 S HA -0.080 4.388 4.470 -0.004 0.000 0.235 30 S C 1.593 176.162 174.600 -0.052 0.000 0.997 30 S CA 1.086 59.247 58.200 -0.064 0.000 0.949 30 S CB -0.708 62.465 63.200 -0.046 0.000 0.766 30 S HN 0.236 nan 8.310 nan 0.000 0.517 31 V N 1.612 121.500 119.914 -0.044 0.000 2.332 31 V HA -0.145 3.972 4.120 -0.004 0.000 0.248 31 V C 2.446 178.493 176.094 -0.078 0.000 1.055 31 V CA 1.850 64.128 62.300 -0.037 0.000 1.038 31 V CB -0.891 30.928 31.823 -0.007 0.000 0.651 31 V HN 0.526 nan 8.190 nan 0.000 0.450 32 L N 1.770 122.896 121.223 -0.162 0.000 1.976 32 L HA -0.050 4.288 4.340 -0.004 0.000 0.209 32 L C 0.170 176.946 176.870 -0.156 0.000 1.071 32 L CA 2.523 57.206 54.840 -0.262 0.000 0.746 32 L CB -1.871 39.855 42.059 -0.556 0.000 0.890 32 L HN 0.266 nan 8.230 nan 0.000 0.432 33 P HA -0.169 nan 4.420 nan 0.000 0.218 33 P C 1.713 178.995 177.300 -0.031 0.000 1.149 33 P CA 1.608 64.670 63.100 -0.063 0.000 0.817 33 P CB -0.178 31.493 31.700 -0.048 0.000 0.785 34 M N -1.173 118.411 119.600 -0.027 0.000 2.193 34 M HA -0.018 4.460 4.480 -0.004 0.000 0.265 34 M C 2.272 178.568 176.300 -0.007 0.000 1.071 34 M CA 0.909 56.208 55.300 -0.002 0.000 1.140 34 M CB -1.402 31.203 32.600 0.009 0.000 1.369 34 M HN -0.087 nan 8.290 nan 0.000 0.423 35 I N 0.326 120.883 120.570 -0.022 0.000 2.315 35 I HA -0.227 3.941 4.170 -0.004 0.000 0.248 35 I C 2.434 178.537 176.117 -0.023 0.000 1.117 35 I CA 1.025 62.313 61.300 -0.021 0.000 1.404 35 I CB -1.106 36.879 38.000 -0.024 0.000 1.071 35 I HN 0.242 nan 8.210 nan 0.000 0.419 36 L N 1.412 122.616 121.223 -0.032 0.000 2.046 36 L HA -0.205 4.133 4.340 -0.004 0.000 0.208 36 L C 2.541 179.405 176.870 -0.009 0.000 1.077 36 L CA 1.967 56.792 54.840 -0.025 0.000 0.747 36 L CB -0.884 41.156 42.059 -0.032 0.000 0.896 36 L HN 0.127 nan 8.230 nan 0.000 0.432 37 K N -0.864 119.536 120.400 -0.001 0.000 2.009 37 K HA -0.177 4.141 4.320 -0.004 0.000 0.210 37 K C 2.046 178.654 176.600 0.013 0.000 1.049 37 K CA 1.961 58.256 56.287 0.014 0.000 0.929 37 K CB -0.269 32.248 32.500 0.028 0.000 0.714 37 K HN 0.395 nan 8.250 nan 0.000 0.440 38 S N 0.490 116.195 115.700 0.009 0.000 2.383 38 S HA -0.154 4.314 4.470 -0.004 0.000 0.229 38 S C 2.004 176.604 174.600 -0.000 0.000 1.030 38 S CA 1.132 59.337 58.200 0.008 0.000 1.002 38 S CB -0.345 62.858 63.200 0.005 0.000 0.829 38 S HN 0.547 nan 8.310 nan 0.000 0.467 39 A N 1.488 124.303 122.820 -0.009 0.000 1.902 39 A HA -0.019 4.299 4.320 -0.004 0.000 0.217 39 A C 2.106 179.686 177.584 -0.007 0.000 1.181 39 A CA 1.160 53.186 52.037 -0.017 0.000 0.623 39 A CB -0.688 18.295 19.000 -0.028 0.000 0.818 39 A HN 0.460 nan 8.150 nan 0.000 0.443 40 L N -0.833 120.390 121.223 -0.000 0.000 2.056 40 L HA -0.183 4.155 4.340 -0.004 0.000 0.207 40 L C 2.565 179.442 176.870 0.011 0.000 1.078 40 L CA 1.533 56.377 54.840 0.006 0.000 0.749 40 L CB -0.633 41.433 42.059 0.011 0.000 0.901 40 L HN 0.478 nan 8.230 nan 0.000 0.433 41 E N 0.230 120.439 120.200 0.014 0.000 2.110 41 E HA -0.194 4.154 4.350 -0.004 0.000 0.193 41 E C 2.107 178.715 176.600 0.014 0.000 0.988 41 E CA 0.967 57.378 56.400 0.018 0.000 0.804 41 E CB -0.062 29.651 29.700 0.023 0.000 0.745 41 E HN 0.470 nan 8.360 nan 0.000 0.458 42 L N 0.506 121.734 121.223 0.008 0.000 2.599 42 L HA -0.013 4.325 4.340 -0.004 0.000 0.230 42 L C 0.241 177.113 176.870 0.003 0.000 1.141 42 L CA 0.039 54.882 54.840 0.004 0.000 0.877 42 L CB 0.108 42.166 42.059 -0.002 0.000 1.009 42 L HN 0.082 nan 8.230 nan 0.000 0.447 43 D N -0.811 119.591 120.400 0.005 0.000 2.945 43 D HA -0.221 4.417 4.640 -0.004 0.000 0.225 43 D C 1.180 177.481 176.300 0.001 0.000 1.158 43 D CA 0.529 54.532 54.000 0.005 0.000 0.805 43 D CB -1.015 39.789 40.800 0.008 0.000 1.098 43 D HN 0.217 nan 8.370 nan 0.000 0.426 44 L N -0.428 120.791 121.223 -0.006 0.000 2.042 44 L HA -0.175 4.163 4.340 -0.004 0.000 0.210 44 L C 2.552 179.417 176.870 -0.009 0.000 1.076 44 L CA 1.026 55.857 54.840 -0.014 0.000 0.749 44 L CB -0.427 41.612 42.059 -0.034 0.000 0.893 44 L HN 0.290 nan 8.230 nan 0.000 0.432 45 L N -0.854 120.365 121.223 -0.006 0.000 2.093 45 L HA -0.137 4.200 4.340 -0.004 0.000 0.208 45 L C 2.695 179.568 176.870 0.005 0.000 1.085 45 L CA 0.854 55.694 54.840 0.001 0.000 0.755 45 L CB -0.583 41.478 42.059 0.002 0.000 0.904 45 L HN 0.257 nan 8.230 nan 0.000 0.435 46 E N 0.569 120.772 120.200 0.005 0.000 2.110 46 E HA -0.157 4.190 4.350 -0.004 0.000 0.193 46 E C 2.280 178.885 176.600 0.008 0.000 0.988 46 E CA 1.134 57.537 56.400 0.006 0.000 0.804 46 E CB -0.151 29.553 29.700 0.007 0.000 0.745 46 E HN 0.523 nan 8.360 nan 0.000 0.458 47 I N 0.747 121.322 120.570 0.008 0.000 2.179 47 I HA -0.262 3.906 4.170 -0.004 0.000 0.242 47 I C 2.423 178.550 176.117 0.016 0.000 1.088 47 I CA 0.983 62.290 61.300 0.011 0.000 1.357 47 I CB -0.262 37.744 38.000 0.010 0.000 1.051 47 I HN 0.036 nan 8.210 nan 0.000 0.409 48 I N 0.738 121.319 120.570 0.019 0.000 2.315 48 I HA -0.261 3.907 4.170 -0.004 0.000 0.248 48 I C 2.771 178.902 176.117 0.023 0.000 1.117 48 I CA 1.214 62.532 61.300 0.029 0.000 1.404 48 I CB -0.416 37.608 38.000 0.038 0.000 1.071 48 I HN 0.176 nan 8.210 nan 0.000 0.419 49 A N 0.788 123.617 122.820 0.015 0.000 1.972 49 A HA -0.207 4.110 4.320 -0.004 0.000 0.219 49 A C 2.230 179.819 177.584 0.009 0.000 1.169 49 A CA 1.470 53.513 52.037 0.009 0.000 0.635 49 A CB -0.414 18.587 19.000 0.003 0.000 0.810 49 A HN 0.343 nan 8.150 nan 0.000 0.446 50 K N -0.190 120.216 120.400 0.010 0.000 2.362 50 K HA 0.059 4.377 4.320 -0.004 0.000 0.200 50 K C 1.903 178.510 176.600 0.011 0.000 1.046 50 K CA 0.706 56.999 56.287 0.010 0.000 0.952 50 K CB -0.208 32.298 32.500 0.010 0.000 0.753 50 K HN 0.450 nan 8.250 nan 0.000 0.466 51 A N 1.472 124.301 122.820 0.015 0.000 2.119 51 A HA 0.158 4.476 4.320 -0.004 0.000 0.217 51 A C 0.917 178.508 177.584 0.013 0.000 1.153 51 A CA 1.020 53.066 52.037 0.016 0.000 0.692 51 A CB -0.227 18.787 19.000 0.022 0.000 0.799 51 A HN 0.384 nan 8.150 nan 0.000 0.458 52 G N -1.162 107.644 108.800 0.011 0.000 2.515 52 G HA2 0.132 4.090 3.960 -0.004 0.000 0.686 52 G HA3 0.132 4.090 3.960 -0.004 0.000 0.686 52 G C -3.125 171.780 174.900 0.008 0.000 1.274 52 G CA -0.530 44.575 45.100 0.008 0.000 0.874 52 G HN 0.255 nan 8.290 nan 0.000 0.631 53 P HA 0.362 nan 4.420 nan 0.000 0.264 53 P C 1.232 178.536 177.300 0.006 0.000 1.193 53 P CA 1.727 64.829 63.100 0.004 0.000 0.763 53 P CB 0.763 32.464 31.700 0.001 0.000 0.810 54 G N 2.016 110.821 108.800 0.008 0.000 2.189 54 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.267 54 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.267 54 G C 0.489 175.396 174.900 0.012 0.000 0.975 54 G CA 0.251 45.357 45.100 0.009 0.000 0.644 54 G HN 0.924 nan 8.290 nan 0.000 0.537 55 A N -0.489 122.340 122.820 0.014 0.000 2.425 55 A HA 0.629 4.947 4.320 -0.004 0.000 0.242 55 A C 0.455 178.054 177.584 0.025 0.000 1.077 55 A CA 0.659 52.706 52.037 0.017 0.000 0.781 55 A CB 0.323 19.334 19.000 0.018 0.000 1.020 55 A HN 0.585 nan 8.150 nan 0.000 0.494 56 Q N 0.390 120.203 119.800 0.023 0.000 2.275 56 Q HA 0.537 4.875 4.340 -0.004 0.000 0.266 56 Q C -1.068 174.951 176.000 0.032 0.000 1.002 56 Q CA -0.200 55.620 55.803 0.029 0.000 0.761 56 Q CB 1.976 30.714 28.738 -0.001 0.000 1.255 56 Q HN 0.783 nan 8.270 nan 0.000 0.446 57 I N -1.224 119.385 120.570 0.064 0.000 2.740 57 I HA 0.681 4.849 4.170 -0.004 0.000 0.303 57 I C 0.255 176.435 176.117 0.105 0.000 1.044 57 I CA -0.965 60.374 61.300 0.065 0.000 1.064 57 I CB 2.046 40.082 38.000 0.060 0.000 1.249 57 I HN 0.497 nan 8.210 nan 0.000 0.433 58 S N 2.650 118.398 115.700 0.081 0.000 2.614 58 S HA 0.419 4.887 4.470 -0.004 0.000 0.265 58 S C -1.932 172.747 174.600 0.132 0.000 1.303 58 S CA -0.828 57.435 58.200 0.105 0.000 1.000 58 S CB 0.967 64.202 63.200 0.059 0.000 0.935 58 S HN 0.604 nan 8.310 nan 0.000 0.551 59 P HA -0.007 nan 4.420 nan 0.000 0.218 59 P C 1.275 178.612 177.300 0.062 0.000 1.149 59 P CA 1.026 64.191 63.100 0.108 0.000 0.817 59 P CB -0.089 31.681 31.700 0.117 0.000 0.785 60 I N -0.428 120.176 120.570 0.057 0.000 2.226 60 I HA -0.229 3.939 4.170 -0.004 0.000 0.245 60 I C 2.203 178.340 176.117 0.034 0.000 1.100 60 I CA 1.544 62.867 61.300 0.039 0.000 1.374 60 I CB -0.718 37.302 38.000 0.033 0.000 1.057 60 I HN 0.009 nan 8.210 nan 0.000 0.413 61 E N 1.071 121.294 120.200 0.039 0.000 2.077 61 E HA -0.198 4.149 4.350 -0.004 0.000 0.193 61 E C 2.313 178.932 176.600 0.031 0.000 0.989 61 E CA 1.301 57.720 56.400 0.033 0.000 0.800 61 E CB -0.119 29.603 29.700 0.036 0.000 0.746 61 E HN 0.495 nan 8.360 nan 0.000 0.452 62 I N 1.241 121.834 120.570 0.038 0.000 2.226 62 I HA -0.261 3.906 4.170 -0.004 0.000 0.245 62 I C 2.564 178.692 176.117 0.018 0.000 1.100 62 I CA 0.971 62.287 61.300 0.028 0.000 1.374 62 I CB -0.316 37.700 38.000 0.026 0.000 1.057 62 I HN 0.077 nan 8.210 nan 0.000 0.413 63 A N 0.571 123.403 122.820 0.019 0.000 1.972 63 A HA -0.217 4.101 4.320 -0.004 0.000 0.219 63 A C 2.447 180.039 177.584 0.014 0.000 1.169 63 A CA 1.943 53.989 52.037 0.014 0.000 0.635 63 A CB -0.777 18.232 19.000 0.016 0.000 0.810 63 A HN 0.530 nan 8.150 nan 0.000 0.446 64 S N -0.958 114.752 115.700 0.017 0.000 2.469 64 S HA -0.131 4.337 4.470 -0.004 0.000 0.238 64 S C 1.442 176.049 174.600 0.013 0.000 0.998 64 S CA 1.251 59.460 58.200 0.015 0.000 0.957 64 S CB -0.226 62.984 63.200 0.016 0.000 0.764 64 S HN 0.551 nan 8.310 nan 0.000 0.514 65 Q N 0.403 120.211 119.800 0.013 0.000 2.319 65 Q HA 0.424 4.762 4.340 -0.004 0.000 0.202 65 Q C 0.228 176.234 176.000 0.010 0.000 0.896 65 Q CA 0.017 55.828 55.803 0.012 0.000 0.942 65 Q CB 0.120 28.866 28.738 0.013 0.000 1.083 65 Q HN 0.566 nan 8.270 nan 0.000 0.510 66 L N 2.814 124.042 121.223 0.010 0.000 2.399 66 L HA 0.242 4.579 4.340 -0.004 0.000 0.266 66 L C -1.601 175.275 176.870 0.009 0.000 1.114 66 L CA -1.622 53.224 54.840 0.009 0.000 0.804 66 L CB 0.572 42.635 42.059 0.007 0.000 1.146 66 L HN -0.115 nan 8.230 nan 0.000 0.451 67 P HA 0.106 nan 4.420 nan 0.000 0.220 67 P C -0.499 176.806 177.300 0.009 0.000 1.806 67 P CA 0.121 63.227 63.100 0.009 0.000 0.976 67 P CB 0.233 31.939 31.700 0.010 0.000 1.952 68 T N -0.709 113.851 114.554 0.009 0.000 2.821 68 T HA 0.407 4.755 4.350 -0.004 0.000 0.306 68 T C 0.651 175.356 174.700 0.009 0.000 1.313 68 T CA -0.155 61.950 62.100 0.009 0.000 1.012 68 T CB 1.286 70.160 68.868 0.009 0.000 1.298 68 T HN 0.090 nan 8.240 nan 0.000 0.502 69 T N -0.221 114.338 114.554 0.009 0.000 3.044 69 T HA 0.262 4.609 4.350 -0.004 0.000 0.260 69 T C 0.659 175.364 174.700 0.009 0.000 1.019 69 T CA -0.215 61.890 62.100 0.009 0.000 0.921 69 T CB -0.276 68.597 68.868 0.008 0.000 1.053 69 T HN 0.512 nan 8.240 nan 0.000 0.533 70 N N 3.757 122.462 118.700 0.009 0.000 2.347 70 N HA 0.063 4.801 4.740 -0.004 0.000 0.278 70 N C -1.729 173.787 175.510 0.010 0.000 1.367 70 N CA -1.497 51.559 53.050 0.009 0.000 0.898 70 N CB 1.029 39.521 38.487 0.009 0.000 1.203 70 N HN 0.107 nan 8.380 nan 0.000 0.491 71 P HA -0.100 nan 4.420 nan 0.000 0.218 71 P C 0.094 177.401 177.300 0.012 0.000 1.146 71 P CA 1.119 64.225 63.100 0.011 0.000 0.813 71 P CB 0.272 31.978 31.700 0.010 0.000 0.778 72 D N -1.426 118.981 120.400 0.011 0.000 2.340 72 D HA 0.088 4.726 4.640 -0.004 0.000 0.220 72 D C 1.815 178.122 176.300 0.012 0.000 1.039 72 D CA 0.428 54.435 54.000 0.012 0.000 0.866 72 D CB -0.243 40.563 40.800 0.011 0.000 0.913 72 D HN 0.067 nan 8.370 nan 0.000 0.523 73 A N 2.203 125.030 122.820 0.011 0.000 1.873 73 A HA -0.157 4.161 4.320 -0.004 0.000 0.218 73 A C -0.169 177.422 177.584 0.011 0.000 1.193 73 A CA 1.401 53.444 52.037 0.010 0.000 0.629 73 A CB -1.527 17.479 19.000 0.009 0.000 0.826 73 A HN 0.172 nan 8.150 nan 0.000 0.447 74 P HA -0.164 nan 4.420 nan 0.000 0.214 74 P C 1.673 178.990 177.300 0.029 0.000 1.169 74 P CA 1.753 64.868 63.100 0.025 0.000 0.908 74 P CB -0.202 31.515 31.700 0.029 0.000 0.791 75 V N -1.266 118.665 119.914 0.028 0.000 2.332 75 V HA -0.289 3.829 4.120 -0.004 0.000 0.248 75 V C 2.429 178.537 176.094 0.023 0.000 1.055 75 V CA 1.995 64.313 62.300 0.031 0.000 1.038 75 V CB -1.129 30.710 31.823 0.026 0.000 0.651 75 V HN 0.103 nan 8.190 nan 0.000 0.450 76 M N -0.956 118.652 119.600 0.014 0.000 2.086 76 M HA -0.177 4.301 4.480 -0.004 0.000 0.261 76 M C 2.165 178.461 176.300 -0.006 0.000 1.067 76 M CA 1.948 57.252 55.300 0.006 0.000 1.116 76 M CB -0.489 32.114 32.600 0.004 0.000 1.348 76 M HN 0.260 nan 8.290 nan 0.000 0.407 77 L N -0.305 120.911 121.223 -0.012 0.000 2.017 77 L HA -0.251 4.086 4.340 -0.004 0.000 0.208 77 L C 2.265 179.091 176.870 -0.074 0.000 1.073 77 L CA 1.250 56.063 54.840 -0.044 0.000 0.745 77 L CB -0.924 41.113 42.059 -0.037 0.000 0.894 77 L HN 0.319 nan 8.230 nan 0.000 0.432 78 D N 0.498 120.891 120.400 -0.012 0.000 2.116 78 D HA -0.216 4.421 4.640 -0.004 0.000 0.193 78 D C 2.280 178.592 176.300 0.020 0.000 0.998 78 D CA 1.583 55.609 54.000 0.043 0.000 0.836 78 D CB 0.060 40.932 40.800 0.120 0.000 0.951 78 D HN 0.164 nan 8.370 nan 0.000 0.449 79 R N -0.862 119.649 120.500 0.018 0.000 2.092 79 R HA -0.012 4.325 4.340 -0.004 0.000 0.231 79 R C 2.600 178.899 176.300 -0.001 0.000 1.119 79 R CA 1.193 57.308 56.100 0.025 0.000 0.970 79 R CB -0.175 30.140 30.300 0.024 0.000 0.864 79 R HN 0.324 nan 8.270 nan 0.000 0.440 80 M N -0.098 119.478 119.600 -0.040 0.000 2.123 80 M HA -0.106 4.372 4.480 -0.004 0.000 0.263 80 M C 1.754 177.990 176.300 -0.107 0.000 1.069 80 M CA 1.154 56.422 55.300 -0.054 0.000 1.133 80 M CB -0.121 32.443 32.600 -0.060 0.000 1.356 80 M HN 0.048 nan 8.290 nan 0.000 0.415 81 L N 0.253 121.326 121.223 -0.250 0.000 2.083 81 L HA -0.164 4.174 4.340 -0.004 0.000 0.209 81 L C 2.443 179.140 176.870 -0.288 0.000 1.083 81 L CA 1.777 56.312 54.840 -0.508 0.000 0.752 81 L CB -1.411 39.864 42.059 -1.306 0.000 0.899 81 L HN 0.361 nan 8.230 nan 0.000 0.433 82 R N -0.206 120.260 120.500 -0.057 0.000 2.105 82 R HA -0.210 4.127 4.340 -0.004 0.000 0.239 82 R C 2.336 178.718 176.300 0.137 0.000 1.135 82 R CA 1.389 57.600 56.100 0.185 0.000 0.967 82 R CB -0.268 30.138 30.300 0.177 0.000 0.861 82 R HN 0.261 nan 8.270 nan 0.000 0.442 83 L N 0.730 122.010 121.223 0.095 0.000 2.056 83 L HA -0.078 4.260 4.340 -0.004 0.000 0.207 83 L C 1.951 178.950 176.870 0.215 0.000 1.078 83 L CA 1.574 56.508 54.840 0.158 0.000 0.749 83 L CB -0.209 41.918 42.059 0.114 0.000 0.901 83 L HN 0.234 nan 8.230 nan 0.000 0.433 84 L N -0.627 120.664 121.223 0.113 0.000 2.201 84 L HA -0.130 4.208 4.340 -0.004 0.000 0.212 84 L C 2.627 179.593 176.870 0.159 0.000 1.105 84 L CA 0.928 55.840 54.840 0.119 0.000 0.775 84 L CB -1.000 41.075 42.059 0.027 0.000 0.913 84 L HN 0.380 nan 8.230 nan 0.000 0.440 85 A N -0.772 122.146 122.820 0.164 0.000 1.929 85 A HA -0.172 4.146 4.320 -0.004 0.000 0.216 85 A C 2.367 180.022 177.584 0.118 0.000 1.176 85 A CA 1.421 53.566 52.037 0.180 0.000 0.628 85 A CB -0.962 18.209 19.000 0.285 0.000 0.816 85 A HN 0.507 nan 8.150 nan 0.000 0.444 86 C N -2.199 117.164 119.300 0.104 0.000 2.419 86 C HA -0.068 4.390 4.460 -0.004 0.000 0.281 86 C C 1.806 176.701 174.990 -0.157 0.000 1.336 86 C CA 0.523 59.523 59.018 -0.030 0.000 1.770 86 C CB -1.585 26.119 27.740 -0.059 0.000 1.929 86 C HN 0.672 nan 8.230 nan 0.000 0.509 87 Y N 0.555 120.879 120.300 0.040 0.000 2.583 87 Y HA 0.282 4.828 4.550 -0.006 0.000 0.294 87 Y C 1.134 177.054 175.900 0.033 0.000 1.170 87 Y CA -0.137 57.983 58.100 0.034 0.000 1.265 87 Y CB -0.181 38.298 38.460 0.031 0.000 1.119 87 Y HN 0.083 nan 8.280 nan 0.000 0.522 88 I N -0.685 119.950 120.570 0.109 0.000 6.028 88 I HA -0.390 3.777 4.170 -0.004 0.000 0.126 88 I C 0.920 177.094 176.117 0.094 0.000 1.818 88 I CA 0.649 61.999 61.300 0.083 0.000 2.061 88 I CB -2.357 35.676 38.000 0.055 0.000 3.422 88 I HN 0.375 nan 8.210 nan 0.000 0.176 89 I N -0.428 120.210 120.570 0.113 0.000 2.585 89 I HA 0.016 4.183 4.170 -0.004 0.000 0.254 89 I C 1.363 177.527 176.117 0.079 0.000 1.129 89 I CA 0.986 62.339 61.300 0.087 0.000 1.455 89 I CB 0.236 38.284 38.000 0.080 0.000 1.111 89 I HN 0.088 nan 8.210 nan 0.000 0.433 90 L N -0.342 120.941 121.223 0.100 0.000 2.319 90 L HA 0.433 4.771 4.340 -0.004 0.000 0.267 90 L C -0.006 176.941 176.870 0.128 0.000 1.011 90 L CA -0.772 54.140 54.840 0.120 0.000 0.818 90 L CB 1.910 44.067 42.059 0.163 0.000 1.316 90 L HN 0.043 nan 8.230 nan 0.000 0.432 91 T N -2.367 112.258 114.554 0.118 0.000 2.944 91 T HA 0.601 4.949 4.350 -0.004 0.000 0.284 91 T C -0.592 174.147 174.700 0.064 0.000 1.010 91 T CA -0.739 61.405 62.100 0.073 0.000 1.025 91 T CB 1.936 70.828 68.868 0.040 0.000 1.079 91 T HN 0.690 nan 8.240 nan 0.000 0.516 92 C N 2.086 121.373 119.300 -0.022 0.000 2.891 92 C HA 0.805 5.262 4.460 -0.004 0.000 0.342 92 C C -0.905 173.998 174.990 -0.145 0.000 1.126 92 C CA -0.212 58.705 59.018 -0.168 0.000 1.322 92 C CB 0.737 28.341 27.740 -0.225 0.000 1.763 92 C HN 1.326 nan 8.230 nan 0.000 0.491 93 S N 4.376 119.965 115.700 -0.184 0.000 2.557 93 S HA 0.801 5.269 4.470 -0.004 0.000 0.291 93 S C -1.070 173.445 174.600 -0.141 0.000 1.116 93 S CA -0.564 57.564 58.200 -0.121 0.000 0.992 93 S CB 1.349 64.501 63.200 -0.081 0.000 1.028 93 S HN 0.925 nan 8.310 nan 0.000 0.484 94 V N 3.770 123.623 119.914 -0.102 0.000 2.539 94 V HA 0.750 4.868 4.120 -0.004 0.000 0.292 94 V C 0.287 176.346 176.094 -0.058 0.000 1.045 94 V CA -0.678 61.570 62.300 -0.086 0.000 0.945 94 V CB 1.108 32.893 31.823 -0.063 0.000 0.993 94 V HN 1.074 nan 8.190 nan 0.000 0.464 95 R N 1.211 121.682 120.500 -0.049 0.000 2.626 95 R HA 0.566 4.904 4.340 -0.004 0.000 0.274 95 R C -1.207 175.079 176.300 -0.023 0.000 1.031 95 R CA -0.589 55.492 56.100 -0.033 0.000 0.898 95 R CB 1.585 31.866 30.300 -0.031 0.000 1.222 95 R HN 0.489 nan 8.270 nan 0.000 0.455 96 T N 2.720 117.265 114.554 -0.016 0.000 2.780 96 T HA 0.101 4.448 4.350 -0.004 0.000 0.294 96 T C -0.330 174.366 174.700 -0.008 0.000 0.949 96 T CA -0.138 61.956 62.100 -0.010 0.000 1.074 96 T CB 1.211 70.074 68.868 -0.008 0.000 0.910 96 T HN 0.482 nan 8.240 nan 0.000 0.501 97 Q N 1.750 121.547 119.800 -0.005 0.000 2.260 97 Q HA 0.218 4.555 4.340 -0.004 0.000 0.238 97 Q C 1.282 177.282 176.000 -0.001 0.000 0.948 97 Q CA -0.020 55.782 55.803 -0.002 0.000 0.895 97 Q CB 0.699 29.437 28.738 0.001 0.000 1.218 97 Q HN 0.595 nan 8.270 nan 0.000 0.470 98 Q N 0.502 120.302 119.800 0.000 0.000 2.458 98 Q HA -0.193 4.144 4.340 -0.004 0.000 0.215 98 Q C 0.139 176.140 176.000 0.002 0.000 0.989 98 Q CA 1.408 57.211 55.803 0.001 0.000 0.895 98 Q CB 0.107 28.845 28.738 0.001 0.000 0.934 98 Q HN 0.666 nan 8.270 nan 0.000 0.475 99 D N -1.772 118.630 120.400 0.003 0.000 2.328 99 D HA 0.056 4.693 4.640 -0.004 0.000 0.221 99 D C 1.023 177.325 176.300 0.003 0.000 1.072 99 D CA 0.665 54.667 54.000 0.003 0.000 0.850 99 D CB -0.014 40.789 40.800 0.005 0.000 0.922 99 D HN 0.205 nan 8.370 nan 0.000 0.516 100 G N 0.323 109.124 108.800 0.002 0.000 2.148 100 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.254 100 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.254 100 G C -0.026 174.875 174.900 0.002 0.000 0.981 100 G CA 0.140 45.240 45.100 0.001 0.000 0.670 100 G HN 0.372 nan 8.290 nan 0.000 0.528 101 K N 0.504 120.905 120.400 0.002 0.000 2.164 101 K HA 0.663 4.981 4.320 -0.004 0.000 0.258 101 K C 0.646 177.247 176.600 0.002 0.000 0.951 101 K CA -0.508 55.782 56.287 0.004 0.000 0.844 101 K CB 2.427 34.932 32.500 0.007 0.000 1.099 101 K HN 0.743 nan 8.250 nan 0.000 0.435 102 V N -0.515 119.400 119.914 0.001 0.000 2.686 102 V HA 0.306 4.424 4.120 -0.004 0.000 0.295 102 V C -0.086 176.006 176.094 -0.003 0.000 1.055 102 V CA -0.442 61.855 62.300 -0.004 0.000 1.050 102 V CB 0.897 32.717 31.823 -0.006 0.000 0.984 102 V HN 0.835 nan 8.190 nan 0.000 0.482 103 Q N 3.582 123.374 119.800 -0.013 0.000 2.347 103 Q HA 0.566 4.904 4.340 -0.004 0.000 0.271 103 Q C -0.913 175.057 176.000 -0.050 0.000 1.064 103 Q CA -0.875 54.921 55.803 -0.012 0.000 0.800 103 Q CB 2.280 31.015 28.738 -0.004 0.000 1.304 103 Q HN 0.903 nan 8.270 nan 0.000 0.438 104 R N 2.723 123.181 120.500 -0.069 0.000 2.407 104 R HA 0.553 4.891 4.340 -0.004 0.000 0.303 104 R C -0.794 175.336 176.300 -0.282 0.000 0.981 104 R CA -0.436 55.525 56.100 -0.232 0.000 0.905 104 R CB 1.128 31.233 30.300 -0.325 0.000 1.099 104 R HN 0.524 nan 8.270 nan 0.000 0.459 105 L N 3.567 124.575 121.223 -0.357 0.000 2.322 105 L HA 0.494 4.832 4.340 -0.004 0.000 0.281 105 L C -1.011 175.652 176.870 -0.345 0.000 1.014 105 L CA -0.887 53.827 54.840 -0.209 0.000 0.815 105 L CB 1.057 43.056 42.059 -0.100 0.000 1.247 105 L HN 0.508 nan 8.230 nan 0.000 0.421 106 Y N 0.714 121.021 120.300 0.012 0.000 2.429 106 Y HA 0.750 5.296 4.550 -0.006 0.000 0.342 106 Y C 0.655 176.562 175.900 0.012 0.000 1.004 106 Y CA -0.594 57.514 58.100 0.014 0.000 1.075 106 Y CB 2.346 40.817 38.460 0.017 0.000 1.214 106 Y HN 0.592 nan 8.280 nan 0.000 0.455 107 G N 1.701 110.602 108.800 0.168 0.000 2.733 107 G HA2 0.666 4.624 3.960 -0.004 0.000 0.288 107 G HA3 0.666 4.624 3.960 -0.004 0.000 0.288 107 G C -1.858 173.098 174.900 0.093 0.000 1.373 107 G CA -1.085 44.074 45.100 0.099 0.000 0.895 107 G HN 0.523 nan 8.290 nan 0.000 0.479 108 L N 0.949 122.208 121.223 0.059 0.000 2.312 108 L HA 0.588 4.925 4.340 -0.004 0.000 0.281 108 L C 0.973 177.867 176.870 0.040 0.000 1.070 108 L CA -0.686 54.182 54.840 0.047 0.000 0.805 108 L CB 1.557 43.632 42.059 0.027 0.000 1.174 108 L HN 0.642 nan 8.230 nan 0.000 0.434 109 A N 1.359 124.205 122.820 0.044 0.000 2.351 109 A HA 0.350 4.667 4.320 -0.004 0.000 0.257 109 A C 1.277 178.877 177.584 0.027 0.000 1.087 109 A CA 0.147 52.207 52.037 0.038 0.000 0.798 109 A CB 0.593 19.621 19.000 0.048 0.000 1.033 109 A HN 0.909 nan 8.150 nan 0.000 0.488 110 T N -0.519 114.050 114.554 0.024 0.000 2.746 110 T HA -0.164 4.184 4.350 -0.004 0.000 0.267 110 T C 1.542 176.256 174.700 0.024 0.000 1.039 110 T CA 1.739 63.850 62.100 0.017 0.000 1.142 110 T CB -0.680 68.199 68.868 0.019 0.000 0.866 110 T HN 0.692 nan 8.240 nan 0.000 0.444 111 V N 1.462 121.398 119.914 0.037 0.000 3.186 111 V HA 0.250 4.368 4.120 -0.004 0.000 0.270 111 V C 2.420 178.548 176.094 0.057 0.000 1.149 111 V CA 1.191 63.522 62.300 0.052 0.000 1.160 111 V CB -1.200 30.654 31.823 0.052 0.000 0.758 111 V HN 0.730 nan 8.190 nan 0.000 0.516 112 A N -0.718 122.125 122.820 0.039 0.000 2.337 112 A HA 0.109 4.427 4.320 -0.004 0.000 0.227 112 A C 1.982 179.570 177.584 0.007 0.000 1.259 112 A CA 0.638 52.696 52.037 0.035 0.000 0.870 112 A CB -0.406 18.613 19.000 0.032 0.000 0.927 112 A HN 0.596 nan 8.150 nan 0.000 0.497 113 K N -0.367 120.018 120.400 -0.024 0.000 2.034 113 K HA -0.229 4.089 4.320 -0.004 0.000 0.214 113 K C 0.759 177.203 176.600 -0.260 0.000 1.051 113 K CA 2.154 58.343 56.287 -0.164 0.000 0.931 113 K CB -0.366 31.983 32.500 -0.252 0.000 0.715 113 K HN 0.550 nan 8.250 nan 0.000 0.446 114 Y N 0.586 120.864 120.300 -0.036 0.000 2.519 114 Y HA 0.062 4.625 4.550 0.022 0.000 0.311 114 Y C 1.261 177.140 175.900 -0.036 0.000 1.207 114 Y CA 0.169 58.239 58.100 -0.049 0.000 1.289 114 Y CB 0.210 38.605 38.460 -0.108 0.000 1.059 114 Y HN 0.074 nan 8.280 nan 0.000 0.507 115 L N -1.202 120.055 121.223 0.056 0.000 2.590 115 L HA 0.155 4.492 4.340 -0.004 0.000 0.227 115 L C 0.032 176.911 176.870 0.014 0.000 1.099 115 L CA -0.003 54.859 54.840 0.037 0.000 0.872 115 L CB 0.329 42.405 42.059 0.029 0.000 1.088 115 L HN -0.137 nan 8.230 nan 0.000 0.479 116 V N 0.424 120.333 119.914 -0.009 0.000 2.472 116 V HA 0.221 4.339 4.120 -0.004 0.000 0.290 116 V C 0.377 176.461 176.094 -0.017 0.000 1.037 116 V CA -1.012 61.278 62.300 -0.016 0.000 0.908 116 V CB 1.736 33.541 31.823 -0.031 0.000 0.985 116 V HN 0.134 nan 8.190 nan 0.000 0.454 117 K N 2.564 122.963 120.400 -0.002 0.000 2.143 117 K HA 0.320 4.638 4.320 -0.004 0.000 0.239 117 K C -0.298 176.301 176.600 -0.001 0.000 1.048 117 K CA -0.135 56.157 56.287 0.007 0.000 0.867 117 K CB 0.038 32.547 32.500 0.015 0.000 1.088 117 K HN 0.773 nan 8.250 nan 0.000 0.510 118 N N 0.581 119.289 118.700 0.013 0.000 4.208 118 N HA -0.129 4.609 4.740 -0.004 0.000 0.319 118 N C -0.876 174.646 175.510 0.020 0.000 2.217 118 N CA 0.658 53.716 53.050 0.013 0.000 2.811 118 N CB -0.217 38.271 38.487 0.002 0.000 0.338 118 N HN 0.816 nan 8.380 nan 0.000 0.599 119 E N 1.343 121.563 120.200 0.033 0.000 2.101 119 E HA -0.016 4.332 4.350 -0.004 0.000 0.121 119 E C -1.262 175.365 176.600 0.044 0.000 0.753 119 E CA 0.174 56.602 56.400 0.046 0.000 1.358 119 E CB -0.003 29.743 29.700 0.076 0.000 1.965 119 E HN 0.578 nan 8.360 nan 0.000 0.515 120 D N -1.089 119.332 120.400 0.036 0.000 3.661 120 D HA -0.062 4.576 4.640 -0.004 0.000 0.154 120 D C 0.401 176.722 176.300 0.035 0.000 0.712 120 D CA 0.944 54.964 54.000 0.033 0.000 0.789 120 D CB -1.142 39.681 40.800 0.038 0.000 1.282 120 D HN 0.621 nan 8.370 nan 0.000 0.353 121 G N -0.429 108.390 108.800 0.032 0.000 2.140 121 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.211 121 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.211 121 G C 0.138 175.063 174.900 0.040 0.000 1.013 121 G CA 0.203 45.322 45.100 0.031 0.000 0.705 121 G HN 0.460 nan 8.290 nan 0.000 0.508 122 V N 0.571 120.516 119.914 0.051 0.000 2.630 122 V HA 0.944 5.062 4.120 -0.004 0.000 0.305 122 V C 0.568 176.709 176.094 0.078 0.000 1.046 122 V CA 0.245 62.587 62.300 0.070 0.000 0.934 122 V CB 1.783 33.661 31.823 0.091 0.000 1.003 122 V HN 1.473 nan 8.190 nan 0.000 0.451 123 S N 2.958 118.712 115.700 0.090 0.000 2.636 123 S HA 0.476 4.943 4.470 -0.004 0.000 0.266 123 S C -0.108 174.551 174.600 0.098 0.000 1.147 123 S CA -0.707 57.556 58.200 0.105 0.000 0.815 123 S CB 1.210 64.448 63.200 0.062 0.000 1.119 123 S HN 0.282 nan 8.310 nan 0.000 0.470 124 I N 1.530 122.159 120.570 0.099 0.000 3.251 124 I HA 0.045 4.212 4.170 -0.004 0.000 0.277 124 I C 2.222 178.338 176.117 -0.002 0.000 1.268 124 I CA 0.710 62.024 61.300 0.023 0.000 1.449 124 I CB -1.576 36.414 38.000 -0.016 0.000 1.083 124 I HN 0.714 nan 8.210 nan 0.000 0.464 125 S N 1.611 117.324 115.700 0.021 0.000 2.400 125 S HA -0.171 4.297 4.470 -0.004 0.000 0.232 125 S C 2.273 176.876 174.600 0.005 0.000 1.025 125 S CA 1.402 59.609 58.200 0.011 0.000 0.993 125 S CB -0.144 63.067 63.200 0.018 0.000 0.808 125 S HN 0.569 nan 8.310 nan 0.000 0.478 126 A N 0.795 123.619 122.820 0.006 0.000 2.024 126 A HA -0.046 4.272 4.320 -0.004 0.000 0.220 126 A C 1.955 179.526 177.584 -0.021 0.000 1.164 126 A CA 1.065 53.102 52.037 -0.001 0.000 0.643 126 A CB -0.461 18.541 19.000 0.003 0.000 0.806 126 A HN 0.395 nan 8.150 nan 0.000 0.451 127 L N 0.490 121.687 121.223 -0.042 0.000 2.156 127 L HA -0.105 4.232 4.340 -0.004 0.000 0.208 127 L C 2.260 179.114 176.870 -0.025 0.000 1.095 127 L CA 1.731 56.528 54.840 -0.072 0.000 0.770 127 L CB -0.848 41.124 42.059 -0.144 0.000 0.914 127 L HN 0.599 nan 8.230 nan 0.000 0.439 128 N N -0.126 118.568 118.700 -0.009 0.000 2.171 128 N HA -0.151 4.587 4.740 -0.004 0.000 0.184 128 N C 1.897 177.429 175.510 0.037 0.000 1.021 128 N CA 1.132 54.191 53.050 0.015 0.000 0.854 128 N CB 0.037 38.529 38.487 0.008 0.000 0.994 128 N HN 0.347 nan 8.380 nan 0.000 0.426 129 L N 0.526 121.768 121.223 0.032 0.000 2.191 129 L HA -0.105 4.232 4.340 -0.004 0.000 0.212 129 L C 2.679 179.596 176.870 0.079 0.000 1.103 129 L CA 0.805 55.675 54.840 0.050 0.000 0.769 129 L CB -0.276 41.806 42.059 0.039 0.000 0.908 129 L HN 0.298 nan 8.230 nan 0.000 0.438 130 M N 0.111 119.750 119.600 0.064 0.000 2.155 130 M HA -0.150 4.328 4.480 -0.004 0.000 0.258 130 M C 1.826 178.225 176.300 0.166 0.000 1.092 130 M CA 1.854 57.217 55.300 0.106 0.000 1.153 130 M CB -0.113 32.495 32.600 0.012 0.000 1.316 130 M HN 0.168 nan 8.290 nan 0.000 0.431 131 N N -0.175 118.599 118.700 0.124 0.000 2.272 131 N HA -0.191 4.546 4.740 -0.004 0.000 0.185 131 N C 0.813 176.437 175.510 0.189 0.000 1.014 131 N CA 1.151 54.301 53.050 0.167 0.000 0.870 131 N CB 0.032 38.606 38.487 0.145 0.000 0.975 131 N HN 0.393 nan 8.380 nan 0.000 0.433 132 Q N 0.326 120.214 119.800 0.147 0.000 2.220 132 Q HA 0.147 4.485 4.340 -0.004 0.000 0.205 132 Q C -0.979 175.104 176.000 0.139 0.000 0.865 132 Q CA -0.046 55.841 55.803 0.140 0.000 0.960 132 Q CB 0.424 29.219 28.738 0.094 0.000 1.097 132 Q HN 0.277 nan 8.270 nan 0.000 0.493 133 D N 0.322 120.818 120.400 0.159 0.000 2.382 133 D HA -0.043 4.595 4.640 -0.004 0.000 0.245 133 D C 1.178 177.550 176.300 0.121 0.000 1.120 133 D CA 0.023 54.120 54.000 0.161 0.000 0.890 133 D CB 0.906 41.861 40.800 0.257 0.000 1.201 133 D HN 0.053 nan 8.370 nan 0.000 0.433 134 K N 2.175 122.638 120.400 0.105 0.000 2.173 134 K HA -0.185 4.133 4.320 -0.004 0.000 0.207 134 K C 1.541 178.170 176.600 0.049 0.000 1.046 134 K CA 1.204 57.547 56.287 0.094 0.000 0.929 134 K CB -0.607 31.944 32.500 0.086 0.000 0.720 134 K HN 0.317 nan 8.250 nan 0.000 0.453 135 V N 2.161 122.041 119.914 -0.057 0.000 2.295 135 V HA -0.210 3.908 4.120 -0.004 0.000 0.246 135 V C 2.478 178.427 176.094 -0.242 0.000 1.049 135 V CA 1.612 63.744 62.300 -0.279 0.000 1.024 135 V CB -0.366 30.948 31.823 -0.848 0.000 0.648 135 V HN 0.282 nan 8.190 nan 0.000 0.447 136 L N -1.189 119.921 121.223 -0.188 0.000 2.240 136 L HA -0.067 4.270 4.340 -0.004 0.000 0.211 136 L C 2.451 179.326 176.870 0.008 0.000 1.106 136 L CA 0.714 55.477 54.840 -0.128 0.000 0.793 136 L CB -0.371 41.633 42.059 -0.091 0.000 0.927 136 L HN 0.296 nan 8.230 nan 0.000 0.446 137 M N -0.549 119.099 119.600 0.079 0.000 2.296 137 M HA -0.176 4.302 4.480 -0.004 0.000 0.265 137 M C 2.026 178.330 176.300 0.008 0.000 1.064 137 M CA 1.241 56.635 55.300 0.157 0.000 1.109 137 M CB -0.795 31.943 32.600 0.231 0.000 1.396 137 M HN 0.144 nan 8.290 nan 0.000 0.430 138 E N 0.459 120.699 120.200 0.066 0.000 2.153 138 E HA -0.095 4.253 4.350 -0.004 0.000 0.194 138 E C 1.904 178.518 176.600 0.022 0.000 0.988 138 E CA 1.349 57.829 56.400 0.134 0.000 0.811 138 E CB 0.011 29.723 29.700 0.020 0.000 0.746 138 E HN 0.322 nan 8.360 nan 0.000 0.466 139 S N -0.431 115.191 115.700 -0.130 0.000 2.399 139 S HA -0.158 4.310 4.470 -0.004 0.000 0.231 139 S C 1.406 175.867 174.600 -0.233 0.000 1.022 139 S CA 1.202 59.287 58.200 -0.192 0.000 0.983 139 S CB -0.505 62.540 63.200 -0.258 0.000 0.803 139 S HN 0.486 nan 8.310 nan 0.000 0.480 140 W N 0.581 121.755 121.300 -0.210 0.000 2.342 140 W HA -0.150 4.507 4.660 -0.005 0.000 0.297 140 W C 1.600 177.934 176.519 -0.309 0.000 1.213 140 W CA 0.394 57.544 57.345 -0.326 0.000 1.251 140 W CB -0.606 28.567 29.460 -0.479 0.000 1.136 140 W HN 0.383 nan 8.180 nan 0.000 0.526 141 Y N -1.560 118.851 120.300 0.185 0.000 2.616 141 Y HA -0.099 4.449 4.550 -0.004 0.000 0.296 141 Y C 1.356 177.121 175.900 -0.225 0.000 1.154 141 Y CA 0.752 58.832 58.100 -0.032 0.000 1.325 141 Y CB -0.615 37.769 38.460 -0.126 0.000 1.007 141 Y HN 0.105 nan 8.280 nan 0.000 0.542 142 H N -1.901 117.208 119.070 0.065 0.000 2.672 142 H HA 0.083 4.637 4.556 -0.004 0.000 0.277 142 H C 1.520 176.852 175.328 0.007 0.000 1.074 142 H CA -0.175 55.882 56.048 0.015 0.000 1.173 142 H CB 0.387 30.124 29.762 -0.042 0.000 1.558 142 H HN 0.167 nan 8.280 nan 0.000 0.539 143 L N 1.115 122.405 121.223 0.111 0.000 2.056 143 L HA -0.083 4.255 4.340 -0.004 0.000 0.207 143 L C 2.284 179.191 176.870 0.062 0.000 1.078 143 L CA 1.836 56.729 54.840 0.089 0.000 0.749 143 L CB -0.361 41.784 42.059 0.143 0.000 0.901 143 L HN 0.078 nan 8.230 nan 0.000 0.433 144 K N -0.314 120.115 120.400 0.049 0.000 2.063 144 K HA -0.215 4.103 4.320 -0.004 0.000 0.208 144 K C 1.635 178.248 176.600 0.023 0.000 1.048 144 K CA 1.979 58.282 56.287 0.027 0.000 0.928 144 K CB -0.347 32.162 32.500 0.014 0.000 0.713 144 K HN 0.395 nan 8.250 nan 0.000 0.442 145 D N 0.238 120.654 120.400 0.027 0.000 2.178 145 D HA -0.073 4.565 4.640 -0.004 0.000 0.202 145 D C 1.698 178.019 176.300 0.036 0.000 0.974 145 D CA 1.141 55.158 54.000 0.029 0.000 0.841 145 D CB -0.068 40.757 40.800 0.042 0.000 0.953 145 D HN 0.331 nan 8.370 nan 0.000 0.478 146 A N 0.372 123.218 122.820 0.045 0.000 1.969 146 A HA -0.098 4.220 4.320 -0.004 0.000 0.218 146 A C 2.437 180.035 177.584 0.023 0.000 1.169 146 A CA 0.926 52.983 52.037 0.033 0.000 0.635 146 A CB -0.474 18.545 19.000 0.031 0.000 0.810 146 A HN 0.143 nan 8.150 nan 0.000 0.445 147 V N -0.016 119.912 119.914 0.023 0.000 2.323 147 V HA -0.189 3.929 4.120 -0.004 0.000 0.244 147 V C 2.502 178.604 176.094 0.013 0.000 1.041 147 V CA 1.784 64.095 62.300 0.018 0.000 1.025 147 V CB -0.682 31.151 31.823 0.017 0.000 0.656 147 V HN 0.555 nan 8.190 nan 0.000 0.451 148 L N -0.183 121.048 121.223 0.013 0.000 2.109 148 L HA -0.056 4.282 4.340 -0.004 0.000 0.207 148 L C 1.753 178.629 176.870 0.009 0.000 1.086 148 L CA 1.275 56.120 54.840 0.009 0.000 0.760 148 L CB -0.428 41.635 42.059 0.006 0.000 0.910 148 L HN 0.369 nan 8.230 nan 0.000 0.437 149 D N -0.626 119.781 120.400 0.012 0.000 2.407 149 D HA 0.230 4.867 4.640 -0.004 0.000 0.208 149 D C 0.964 177.271 176.300 0.012 0.000 1.083 149 D CA 0.806 54.812 54.000 0.011 0.000 0.844 149 D CB 0.878 41.686 40.800 0.012 0.000 0.967 149 D HN 0.246 nan 8.370 nan 0.000 0.506 150 G N 0.184 108.992 108.800 0.013 0.000 2.758 150 G HA2 0.346 4.303 3.960 -0.004 0.000 0.686 150 G HA3 0.346 4.303 3.960 -0.004 0.000 0.686 150 G C 0.289 175.198 174.900 0.015 0.000 1.389 150 G CA -0.360 44.748 45.100 0.013 0.000 0.845 150 G HN 0.857 nan 8.290 nan 0.000 0.572 151 G N -1.426 107.383 108.800 0.015 0.000 2.498 151 G HA2 0.409 4.367 3.960 -0.004 0.000 0.651 151 G HA3 0.409 4.367 3.960 -0.004 0.000 0.651 151 G C -0.878 174.030 174.900 0.013 0.000 1.284 151 G CA 0.070 45.178 45.100 0.014 0.000 0.950 151 G HN 1.791 nan 8.290 nan 0.000 0.511 152 I N 1.606 122.184 120.570 0.012 0.000 2.378 152 I HA 0.455 4.623 4.170 -0.004 0.000 0.291 152 I C -1.112 175.008 176.117 0.005 0.000 0.992 152 I CA -2.251 59.056 61.300 0.012 0.000 1.154 152 I CB 2.020 40.037 38.000 0.027 0.000 1.315 152 I HN 0.270 nan 8.210 nan 0.000 0.448 153 P HA -0.246 nan 4.420 nan 0.000 0.215 153 P C 1.808 179.068 177.300 -0.066 0.000 1.163 153 P CA 1.607 64.695 63.100 -0.019 0.000 0.894 153 P CB 0.069 31.728 31.700 -0.069 0.000 0.791 154 F N 0.401 120.276 119.950 -0.125 0.000 2.095 154 F HA -0.212 4.313 4.527 -0.004 0.000 0.298 154 F C 1.956 177.714 175.800 -0.069 0.000 1.104 154 F CA 1.731 59.694 58.000 -0.061 0.000 1.232 154 F CB -0.858 38.125 39.000 -0.029 0.000 0.987 154 F HN -0.102 nan 8.300 nan 0.000 0.475 155 N N 0.157 118.934 118.700 0.128 0.000 2.104 155 N HA -0.212 4.525 4.740 -0.004 0.000 0.190 155 N C 1.630 177.063 175.510 -0.128 0.000 1.024 155 N CA 1.478 54.545 53.050 0.028 0.000 0.853 155 N CB -0.220 38.288 38.487 0.036 0.000 1.008 155 N HN 0.390 nan 8.380 nan 0.000 0.424 156 K N 0.819 121.109 120.400 -0.183 0.000 2.148 156 K HA -0.005 4.312 4.320 -0.004 0.000 0.204 156 K C 2.104 178.384 176.600 -0.533 0.000 1.050 156 K CA 0.991 57.129 56.287 -0.249 0.000 0.942 156 K CB 0.005 32.422 32.500 -0.139 0.000 0.724 156 K HN 0.143 nan 8.250 nan 0.000 0.446 157 A N 0.235 122.542 122.820 -0.856 0.000 1.930 157 A HA -0.072 4.245 4.320 -0.004 0.000 0.215 157 A C 1.332 178.320 177.584 -0.994 0.000 1.176 157 A CA 1.016 52.348 52.037 -1.176 0.000 0.632 157 A CB -0.283 17.963 19.000 -1.255 0.000 0.819 157 A HN 0.295 nan 8.150 nan 0.000 0.445 158 Y N -1.329 118.593 120.300 -0.630 0.000 2.467 158 Y HA 0.381 4.929 4.550 -0.004 0.000 0.250 158 Y C 1.702 177.461 175.900 -0.236 0.000 1.155 158 Y CA 0.042 57.861 58.100 -0.468 0.000 1.249 158 Y CB 0.330 38.362 38.460 -0.712 0.000 1.146 158 Y HN 0.397 nan 8.280 nan 0.000 0.524 159 G N 1.671 110.409 108.800 -0.103 0.000 2.198 159 G HA2 -0.302 3.655 3.960 -0.004 0.000 0.260 159 G HA3 -0.302 3.655 3.960 -0.004 0.000 0.260 159 G C 0.034 174.935 174.900 0.002 0.000 1.025 159 G CA 0.822 45.894 45.100 -0.046 0.000 0.769 159 G HN 0.423 nan 8.290 nan 0.000 0.507 160 M N -2.657 116.960 119.600 0.027 0.000 2.895 160 M HA 0.629 5.107 4.480 -0.004 0.000 0.271 160 M C 0.043 176.367 176.300 0.040 0.000 1.174 160 M CA -0.415 54.899 55.300 0.024 0.000 0.816 160 M CB 0.670 33.300 32.600 0.049 0.000 1.647 160 M HN 0.692 nan 8.290 nan 0.000 0.506 161 T N -0.537 113.914 114.554 -0.171 0.000 2.766 161 T HA 0.604 4.952 4.350 -0.004 0.000 0.295 161 T C 1.080 175.572 174.700 -0.346 0.000 1.024 161 T CA 0.020 61.888 62.100 -0.386 0.000 1.018 161 T CB 1.072 69.242 68.868 -1.163 0.000 1.002 161 T HN 0.898 nan 8.240 nan 0.000 0.532 162 A N 1.217 123.705 122.820 -0.554 0.000 1.898 162 A HA 0.091 4.409 4.320 -0.004 0.000 0.216 162 A C 1.903 179.316 177.584 -0.285 0.000 1.181 162 A CA 1.494 53.075 52.037 -0.760 0.000 0.620 162 A CB -1.155 17.272 19.000 -0.956 0.000 0.819 162 A HN 1.000 nan 8.150 nan 0.000 0.442 163 F N 0.177 120.041 119.950 -0.143 0.000 2.333 163 F HA 0.010 4.534 4.527 -0.004 0.000 0.300 163 F C 1.671 177.455 175.800 -0.027 0.000 1.083 163 F CA 1.307 59.221 58.000 -0.143 0.000 1.395 163 F CB -0.711 38.211 39.000 -0.130 0.000 1.056 163 F HN 0.274 nan 8.300 nan 0.000 0.529 164 E N -0.635 119.420 120.200 -0.242 0.000 2.122 164 E HA -0.137 4.211 4.350 -0.004 0.000 0.190 164 E C 1.837 178.459 176.600 0.036 0.000 0.977 164 E CA 0.741 57.114 56.400 -0.045 0.000 0.820 164 E CB -0.471 29.126 29.700 -0.171 0.000 0.770 164 E HN 0.513 nan 8.360 nan 0.000 0.462 165 Y N 1.272 121.549 120.300 -0.038 0.000 2.207 165 Y HA -0.305 4.242 4.550 -0.004 0.000 0.287 165 Y C 1.953 177.872 175.900 0.032 0.000 1.156 165 Y CA 1.986 60.077 58.100 -0.016 0.000 1.182 165 Y CB -0.210 38.233 38.460 -0.029 0.000 0.979 165 Y HN 0.128 nan 8.280 nan 0.000 0.521 166 H N -1.005 118.071 119.070 0.011 0.000 2.265 166 H HA -0.191 4.362 4.556 -0.004 0.000 0.293 166 H C 2.457 177.726 175.328 -0.098 0.000 1.089 166 H CA 1.942 57.992 56.048 0.004 0.000 1.244 166 H CB -1.009 28.741 29.762 -0.021 0.000 1.355 166 H HN 0.442 nan 8.280 nan 0.000 0.485 167 G N -0.948 107.879 108.800 0.044 0.000 2.479 167 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.220 167 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.220 167 G C 1.693 176.529 174.900 -0.107 0.000 1.115 167 G CA 1.599 46.683 45.100 -0.027 0.000 0.757 167 G HN 0.598 nan 8.290 nan 0.000 0.560 168 T N -3.715 110.700 114.554 -0.231 0.000 3.081 168 T HA 0.123 4.471 4.350 -0.004 0.000 0.255 168 T C 0.498 175.000 174.700 -0.329 0.000 1.113 168 T CA 0.670 62.599 62.100 -0.285 0.000 1.082 168 T CB 0.441 69.092 68.868 -0.362 0.000 0.939 168 T HN 0.067 nan 8.240 nan 0.000 0.506 169 D N 1.862 122.046 120.400 -0.358 0.000 2.363 169 D HA 0.286 4.924 4.640 -0.004 0.000 0.258 169 D C -1.937 174.344 176.300 -0.031 0.000 1.259 169 D CA -2.222 51.657 54.000 -0.203 0.000 0.921 169 D CB 2.065 42.695 40.800 -0.284 0.000 1.201 169 D HN 0.005 nan 8.370 nan 0.000 0.524 170 P HA -0.151 nan 4.420 nan 0.000 0.218 170 P C 1.500 178.826 177.300 0.043 0.000 1.149 170 P CA 0.445 63.555 63.100 0.018 0.000 0.817 170 P CB 0.647 32.353 31.700 0.011 0.000 0.785 171 R N -0.656 119.883 120.500 0.064 0.000 2.073 171 R HA -0.171 4.167 4.340 -0.004 0.000 0.234 171 R C 2.302 178.676 176.300 0.123 0.000 1.134 171 R CA 1.405 57.557 56.100 0.086 0.000 0.952 171 R CB -0.951 29.408 30.300 0.098 0.000 0.850 171 R HN 0.043 nan 8.270 nan 0.000 0.433 172 F N 2.109 122.068 119.950 0.015 0.000 2.102 172 F HA -0.182 4.343 4.527 -0.003 0.000 0.298 172 F C 1.989 177.794 175.800 0.007 0.000 1.105 172 F CA 2.079 60.088 58.000 0.014 0.000 1.239 172 F CB -0.826 38.183 39.000 0.014 0.000 0.991 172 F HN 0.138 nan 8.300 nan 0.000 0.474 173 N N 0.504 119.095 118.700 -0.182 0.000 2.137 173 N HA -0.285 4.453 4.740 -0.004 0.000 0.190 173 N C 1.986 177.457 175.510 -0.065 0.000 1.017 173 N CA 1.916 54.862 53.050 -0.173 0.000 0.859 173 N CB -0.364 38.144 38.487 0.035 0.000 1.002 173 N HN 0.436 nan 8.380 nan 0.000 0.428 174 K N -0.353 120.027 120.400 -0.033 0.000 2.057 174 K HA -0.046 4.271 4.320 -0.004 0.000 0.206 174 K C 1.691 178.277 176.600 -0.023 0.000 1.050 174 K CA 1.077 57.365 56.287 0.001 0.000 0.935 174 K CB -0.052 32.459 32.500 0.018 0.000 0.715 174 K HN 0.037 nan 8.250 nan 0.000 0.439 175 V N 1.111 120.991 119.914 -0.058 0.000 2.343 175 V HA -0.225 3.893 4.120 -0.004 0.000 0.247 175 V C 2.041 178.072 176.094 -0.105 0.000 1.051 175 V CA 1.853 64.123 62.300 -0.051 0.000 1.036 175 V CB -0.580 31.249 31.823 0.010 0.000 0.654 175 V HN 0.329 nan 8.190 nan 0.000 0.451 176 F N 1.766 121.453 119.950 -0.439 0.000 2.075 176 F HA -0.198 4.328 4.527 -0.001 0.000 0.297 176 F C 2.391 178.110 175.800 -0.135 0.000 1.113 176 F CA 2.052 59.820 58.000 -0.387 0.000 1.218 176 F CB -0.372 38.241 39.000 -0.645 0.000 0.984 176 F HN 0.186 nan 8.300 nan 0.000 0.472 177 N N 0.714 119.451 118.700 0.063 0.000 2.104 177 N HA -0.212 4.526 4.740 -0.004 0.000 0.190 177 N C 1.839 177.329 175.510 -0.033 0.000 1.024 177 N CA 1.471 54.545 53.050 0.040 0.000 0.853 177 N CB -0.584 37.965 38.487 0.103 0.000 1.008 177 N HN 0.193 nan 8.380 nan 0.000 0.424 178 K N 0.847 121.230 120.400 -0.028 0.000 2.063 178 K HA -0.033 4.285 4.320 -0.004 0.000 0.208 178 K C 1.903 178.483 176.600 -0.032 0.000 1.048 178 K CA 1.588 57.867 56.287 -0.013 0.000 0.928 178 K CB -0.916 31.582 32.500 -0.003 0.000 0.713 178 K HN 0.189 nan 8.250 nan 0.000 0.442 179 G N 0.174 108.916 108.800 -0.097 0.000 2.404 179 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.215 179 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.215 179 G C 1.372 176.214 174.900 -0.096 0.000 1.174 179 G CA 0.947 45.982 45.100 -0.108 0.000 0.780 179 G HN 0.190 nan 8.290 nan 0.000 0.537 180 M N 1.196 120.670 119.600 -0.211 0.000 2.175 180 M HA 0.018 4.496 4.480 -0.004 0.000 0.264 180 M C 2.724 179.082 176.300 0.097 0.000 1.063 180 M CA 1.237 56.477 55.300 -0.099 0.000 1.119 180 M CB -1.119 31.325 32.600 -0.260 0.000 1.377 180 M HN 0.355 nan 8.290 nan 0.000 0.415 181 S N 0.549 116.281 115.700 0.053 0.000 2.356 181 S HA -0.165 4.302 4.470 -0.004 0.000 0.223 181 S C 1.529 176.203 174.600 0.123 0.000 1.032 181 S CA 1.760 60.016 58.200 0.094 0.000 1.005 181 S CB -0.129 63.110 63.200 0.065 0.000 0.867 181 S HN 0.355 nan 8.310 nan 0.000 0.449 182 D N -0.039 120.427 120.400 0.111 0.000 2.117 182 D HA -0.085 4.553 4.640 -0.004 0.000 0.197 182 D C 1.798 178.225 176.300 0.212 0.000 0.987 182 D CA 1.312 55.391 54.000 0.132 0.000 0.829 182 D CB -0.538 40.320 40.800 0.097 0.000 0.961 182 D HN 0.681 nan 8.370 nan 0.000 0.460 183 H N -0.416 118.719 119.070 0.109 0.000 2.321 183 H HA -0.118 4.435 4.556 -0.006 0.000 0.300 183 H C 2.125 177.661 175.328 0.346 0.000 1.087 183 H CA 1.434 57.583 56.048 0.168 0.000 1.319 183 H CB 0.175 29.975 29.762 0.063 0.000 1.379 183 H HN 0.036 nan 8.280 nan 0.000 0.501 184 S N -0.628 115.271 115.700 0.332 0.000 2.370 184 S HA -0.157 4.311 4.470 -0.004 0.000 0.226 184 S C 2.142 176.786 174.600 0.075 0.000 1.033 184 S CA 1.886 60.180 58.200 0.156 0.000 1.011 184 S CB -0.468 62.813 63.200 0.136 0.000 0.852 184 S HN 0.538 nan 8.310 nan 0.000 0.457 185 T N 2.596 117.220 114.554 0.116 0.000 2.652 185 T HA -0.032 4.316 4.350 -0.004 0.000 0.267 185 T C 1.729 176.507 174.700 0.131 0.000 1.039 185 T CA 1.743 63.902 62.100 0.098 0.000 1.153 185 T CB -0.435 68.495 68.868 0.104 0.000 0.863 185 T HN 0.436 nan 8.240 nan 0.000 0.428 186 I N 0.913 121.600 120.570 0.196 0.000 2.226 186 I HA -0.168 4.000 4.170 -0.004 0.000 0.245 186 I C 2.673 178.973 176.117 0.306 0.000 1.100 186 I CA 1.170 62.634 61.300 0.274 0.000 1.374 186 I CB -0.667 37.516 38.000 0.305 0.000 1.057 186 I HN 0.247 nan 8.210 nan 0.000 0.413 187 T N 0.327 115.031 114.554 0.250 0.000 2.857 187 T HA -0.135 4.213 4.350 -0.004 0.000 0.266 187 T C 1.796 176.527 174.700 0.051 0.000 1.048 187 T CA 1.134 63.354 62.100 0.201 0.000 1.139 187 T CB -0.115 68.834 68.868 0.134 0.000 0.874 187 T HN 0.136 nan 8.240 nan 0.000 0.455 188 M N 1.368 120.976 119.600 0.013 0.000 2.175 188 M HA 0.089 4.567 4.480 -0.004 0.000 0.264 188 M C 2.036 178.342 176.300 0.010 0.000 1.063 188 M CA 1.482 56.776 55.300 -0.010 0.000 1.119 188 M CB -0.322 32.260 32.600 -0.030 0.000 1.377 188 M HN 0.002 nan 8.290 nan 0.000 0.415 189 K N -0.459 119.962 120.400 0.035 0.000 2.026 189 K HA -0.248 4.070 4.320 -0.004 0.000 0.208 189 K C 2.070 178.667 176.600 -0.004 0.000 1.048 189 K CA 1.665 57.969 56.287 0.029 0.000 0.929 189 K CB -0.150 32.391 32.500 0.068 0.000 0.713 189 K HN 0.070 nan 8.250 nan 0.000 0.439 190 K N 1.451 121.831 120.400 -0.033 0.000 2.097 190 K HA -0.079 4.239 4.320 -0.004 0.000 0.206 190 K C 1.797 178.306 176.600 -0.152 0.000 1.049 190 K CA 1.387 57.558 56.287 -0.193 0.000 0.933 190 K CB -0.333 31.847 32.500 -0.533 0.000 0.717 190 K HN 0.267 nan 8.250 nan 0.000 0.442 191 I N 0.072 120.591 120.570 -0.084 0.000 2.179 191 I HA -0.255 3.913 4.170 -0.004 0.000 0.242 191 I C 1.642 177.776 176.117 0.029 0.000 1.088 191 I CA 0.734 62.008 61.300 -0.043 0.000 1.357 191 I CB -0.220 37.772 38.000 -0.014 0.000 1.051 191 I HN 0.100 nan 8.210 nan 0.000 0.409 192 L N 0.488 121.744 121.223 0.056 0.000 2.353 192 L HA -0.166 4.172 4.340 -0.004 0.000 0.220 192 L C 2.144 179.037 176.870 0.038 0.000 1.133 192 L CA 1.619 56.518 54.840 0.098 0.000 0.798 192 L CB -0.866 41.239 42.059 0.078 0.000 0.922 192 L HN 0.270 nan 8.230 nan 0.000 0.445 193 E N -1.799 118.396 120.200 -0.009 0.000 2.481 193 E HA -0.063 4.284 4.350 -0.004 0.000 0.195 193 E C 1.588 178.170 176.600 -0.030 0.000 1.047 193 E CA 1.104 57.487 56.400 -0.029 0.000 0.867 193 E CB 0.150 29.819 29.700 -0.052 0.000 0.858 193 E HN 0.630 nan 8.360 nan 0.000 0.513 194 T N -2.773 111.770 114.554 -0.019 0.000 3.115 194 T HA -0.023 4.325 4.350 -0.004 0.000 0.256 194 T C 0.322 175.037 174.700 0.024 0.000 0.970 194 T CA -0.460 61.632 62.100 -0.013 0.000 1.010 194 T CB -0.422 68.422 68.868 -0.040 0.000 1.151 194 T HN 0.061 nan 8.240 nan 0.000 0.479 195 Y N 3.945 124.173 120.300 -0.120 0.000 2.377 195 Y HA 0.449 4.995 4.550 -0.006 0.000 0.330 195 Y C 1.190 176.980 175.900 -0.184 0.000 1.108 195 Y CA 0.022 58.007 58.100 -0.192 0.000 1.308 195 Y CB 1.255 39.521 38.460 -0.323 0.000 1.216 195 Y HN 0.318 nan 8.280 nan 0.000 0.518 196 T N 0.423 114.537 114.554 -0.734 0.000 3.132 196 T HA 0.210 4.557 4.350 -0.004 0.000 0.274 196 T C 1.468 175.611 174.700 -0.928 0.000 1.011 196 T CA 0.184 61.923 62.100 -0.602 0.000 0.899 196 T CB -0.120 68.581 68.868 -0.278 0.000 1.089 196 T HN 0.747 nan 8.240 nan 0.000 0.543 197 G N 0.389 108.001 108.800 -1.980 0.000 2.679 197 G HA2 0.104 4.061 3.960 -0.004 0.000 0.212 197 G HA3 0.104 4.061 3.960 -0.004 0.000 0.212 197 G C 0.843 175.276 174.900 -0.778 0.000 1.137 197 G CA -0.026 44.264 45.100 -1.350 0.000 0.787 197 G HN 0.598 nan 8.290 nan 0.000 0.534 198 F N 0.135 119.671 119.950 -0.691 0.000 2.569 198 F HA 0.221 4.744 4.527 -0.006 0.000 0.295 198 F C 1.480 176.818 175.800 -0.771 0.000 1.115 198 F CA -0.416 57.212 58.000 -0.621 0.000 1.450 198 F CB 0.351 38.930 39.000 -0.701 0.000 1.107 198 F HN 0.060 nan 8.300 nan 0.000 0.563 199 E N 0.149 119.993 120.200 -0.593 0.000 2.452 199 E HA 0.186 4.534 4.350 -0.004 0.000 0.261 199 E C 1.056 177.506 176.600 -0.250 0.000 0.987 199 E CA 0.921 57.066 56.400 -0.426 0.000 0.926 199 E CB 0.426 29.996 29.700 -0.217 0.000 0.934 199 E HN 0.408 nan 8.360 nan 0.000 0.452 200 G N 3.388 112.088 108.800 -0.167 0.000 2.217 200 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.246 200 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.246 200 G C 0.236 175.076 174.900 -0.099 0.000 0.990 200 G CA 0.131 45.168 45.100 -0.105 0.000 0.627 200 G HN 0.463 nan 8.290 nan 0.000 0.522 201 L N 0.536 121.679 121.223 -0.134 0.000 2.452 201 L HA 0.445 4.783 4.340 -0.004 0.000 0.267 201 L C 1.683 178.503 176.870 -0.084 0.000 1.188 201 L CA 0.583 55.362 54.840 -0.101 0.000 0.821 201 L CB 0.958 42.954 42.059 -0.106 0.000 1.102 201 L HN 0.440 nan 8.230 nan 0.000 0.470 202 K N -0.687 119.675 120.400 -0.064 0.000 2.440 202 K HA 0.256 4.573 4.320 -0.004 0.000 0.207 202 K C 0.181 176.748 176.600 -0.055 0.000 1.112 202 K CA -0.203 56.053 56.287 -0.052 0.000 1.036 202 K CB 1.075 33.551 32.500 -0.040 0.000 0.935 202 K HN 0.350 nan 8.250 nan 0.000 0.564 203 S N 0.643 116.307 115.700 -0.061 0.000 2.543 203 S HA 0.616 5.083 4.470 -0.004 0.000 0.271 203 S C -2.323 172.236 174.600 -0.068 0.000 1.148 203 S CA -0.780 57.382 58.200 -0.063 0.000 0.914 203 S CB 1.468 64.637 63.200 -0.051 0.000 1.096 203 S HN 0.272 nan 8.310 nan 0.000 0.471 204 L N 4.535 125.709 121.223 -0.082 0.000 2.526 204 L HA 0.776 5.114 4.340 -0.004 0.000 0.263 204 L C -1.515 175.310 176.870 -0.075 0.000 0.943 204 L CA -0.444 54.347 54.840 -0.080 0.000 0.859 204 L CB 1.866 43.838 42.059 -0.145 0.000 1.313 204 L HN 0.526 nan 8.230 nan 0.000 0.406 205 V N 4.006 123.896 119.914 -0.040 0.000 2.384 205 V HA 0.545 4.662 4.120 -0.004 0.000 0.287 205 V C -1.099 175.008 176.094 0.021 0.000 1.020 205 V CA -0.295 61.987 62.300 -0.030 0.000 0.850 205 V CB 1.689 33.469 31.823 -0.071 0.000 0.987 205 V HN 0.874 nan 8.190 nan 0.000 0.436 206 D N 5.456 125.881 120.400 0.042 0.000 2.380 206 D HA 0.283 4.921 4.640 -0.004 0.000 0.230 206 D C -0.291 176.061 176.300 0.087 0.000 1.154 206 D CA 0.015 54.069 54.000 0.088 0.000 0.859 206 D CB 1.376 42.227 40.800 0.085 0.000 1.045 206 D HN 0.378 nan 8.370 nan 0.000 0.495 207 V N 4.025 123.967 119.914 0.046 0.000 2.439 207 V HA 0.431 4.549 4.120 -0.004 0.000 0.271 207 V C 1.516 177.596 176.094 -0.024 0.000 1.040 207 V CA 0.526 62.878 62.300 0.086 0.000 1.002 207 V CB 0.712 32.517 31.823 -0.030 0.000 1.000 207 V HN 0.902 nan 8.190 nan 0.000 0.477 208 G N 4.374 113.168 108.800 -0.011 0.000 2.160 208 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.244 208 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.244 208 G C 0.894 175.780 174.900 -0.025 0.000 1.022 208 G CA 0.200 45.261 45.100 -0.065 0.000 0.741 208 G HN 1.262 nan 8.290 nan 0.000 0.508 209 G N -0.359 108.439 108.800 -0.002 0.000 2.625 209 G HA2 0.424 4.382 3.960 -0.004 0.000 0.214 209 G HA3 0.424 4.382 3.960 -0.004 0.000 0.214 209 G C 1.955 176.876 174.900 0.035 0.000 1.132 209 G CA 1.572 46.682 45.100 0.018 0.000 0.782 209 G HN 2.082 nan 8.290 nan 0.000 0.538 210 G N 0.072 108.882 108.800 0.017 0.000 2.629 210 G HA2 -0.408 3.550 3.960 -0.004 0.000 0.313 210 G HA3 -0.408 3.550 3.960 -0.004 0.000 0.313 210 G C 1.274 176.213 174.900 0.064 0.000 1.217 210 G CA 1.143 46.258 45.100 0.026 0.000 0.994 210 G HN 0.485 nan 8.290 nan 0.000 0.549 211 T N 1.835 116.446 114.554 0.095 0.000 3.007 211 T HA 0.323 4.671 4.350 -0.004 0.000 0.270 211 T C 2.186 177.078 174.700 0.321 0.000 1.107 211 T CA 2.204 64.397 62.100 0.155 0.000 1.118 211 T CB -0.525 68.431 68.868 0.146 0.000 0.889 211 T HN 2.443 nan 8.240 nan 0.000 0.506 212 G N 0.476 109.400 108.800 0.207 0.000 2.141 212 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.242 212 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.242 212 G C 1.042 175.827 174.900 -0.191 0.000 0.982 212 G CA 0.293 45.450 45.100 0.095 0.000 0.662 212 G HN 0.648 nan 8.290 nan 0.000 0.527 213 A N -0.385 122.413 122.820 -0.037 0.000 1.908 213 A HA 0.181 4.498 4.320 -0.004 0.000 0.218 213 A C 2.597 180.085 177.584 -0.161 0.000 1.181 213 A CA 2.746 54.732 52.037 -0.084 0.000 0.627 213 A CB -0.480 18.541 19.000 0.036 0.000 0.818 213 A HN 1.122 nan 8.150 nan 0.000 0.445 214 V N -0.410 119.438 119.914 -0.110 0.000 2.261 214 V HA -0.235 3.883 4.120 -0.004 0.000 0.246 214 V C 2.384 178.351 176.094 -0.211 0.000 1.047 214 V CA 2.018 64.250 62.300 -0.114 0.000 1.015 214 V CB -0.673 31.144 31.823 -0.010 0.000 0.642 214 V HN 0.593 nan 8.190 nan 0.000 0.446 215 I N 0.837 121.273 120.570 -0.224 0.000 2.286 215 I HA -0.252 3.916 4.170 -0.004 0.000 0.248 215 I C 2.294 178.207 176.117 -0.341 0.000 1.115 215 I CA 1.745 62.873 61.300 -0.287 0.000 1.392 215 I CB -0.750 37.106 38.000 -0.239 0.000 1.065 215 I HN 0.418 nan 8.210 nan 0.000 0.418 216 N N -0.663 117.763 118.700 -0.455 0.000 2.069 216 N HA -0.222 4.516 4.740 -0.004 0.000 0.191 216 N C 1.692 177.036 175.510 -0.277 0.000 1.031 216 N CA 2.133 54.891 53.050 -0.487 0.000 0.852 216 N CB -0.079 37.897 38.487 -0.853 0.000 1.018 216 N HN 0.371 nan 8.380 nan 0.000 0.423 217 T N 1.550 115.961 114.554 -0.239 0.000 2.746 217 T HA -0.063 4.285 4.350 -0.004 0.000 0.267 217 T C 2.025 176.620 174.700 -0.176 0.000 1.039 217 T CA 1.089 63.090 62.100 -0.165 0.000 1.142 217 T CB -0.123 68.668 68.868 -0.129 0.000 0.866 217 T HN 0.239 nan 8.240 nan 0.000 0.444 218 I N 0.694 121.113 120.570 -0.252 0.000 2.142 218 I HA -0.158 4.010 4.170 -0.004 0.000 0.240 218 I C 2.488 178.525 176.117 -0.134 0.000 1.078 218 I CA 1.015 62.147 61.300 -0.280 0.000 1.343 218 I CB -0.499 37.122 38.000 -0.633 0.000 1.046 218 I HN 0.079 nan 8.210 nan 0.000 0.405 219 V N 0.217 120.026 119.914 -0.175 0.000 2.392 219 V HA -0.282 3.836 4.120 -0.004 0.000 0.249 219 V C 2.530 178.576 176.094 -0.080 0.000 1.059 219 V CA 2.119 64.355 62.300 -0.106 0.000 1.051 219 V CB -0.602 31.143 31.823 -0.129 0.000 0.658 219 V HN 0.380 nan 8.190 nan 0.000 0.455 220 S N -0.797 114.840 115.700 -0.106 0.000 2.400 220 S HA -0.256 4.211 4.470 -0.004 0.000 0.232 220 S C 2.019 176.540 174.600 -0.133 0.000 1.025 220 S CA 1.861 60.004 58.200 -0.096 0.000 0.993 220 S CB -0.253 62.894 63.200 -0.088 0.000 0.808 220 S HN 0.629 nan 8.310 nan 0.000 0.478 221 K N -0.129 120.158 120.400 -0.188 0.000 2.186 221 K HA -0.008 4.310 4.320 -0.004 0.000 0.202 221 K C -0.543 175.732 176.600 -0.542 0.000 1.052 221 K CA 0.786 56.840 56.287 -0.388 0.000 0.965 221 K CB 0.141 32.341 32.500 -0.500 0.000 0.746 221 K HN 0.365 nan 8.250 nan 0.000 0.457 222 Y N 0.126 120.366 120.300 -0.101 0.000 2.748 222 Y HA 0.293 4.842 4.550 -0.002 0.000 0.359 222 Y C -2.190 173.656 175.900 -0.091 0.000 1.030 222 Y CA -2.385 55.661 58.100 -0.089 0.000 1.169 222 Y CB 1.574 39.977 38.460 -0.094 0.000 1.127 222 Y HN 0.095 nan 8.280 nan 0.000 0.644 223 P HA -0.153 nan 4.420 nan 0.000 0.220 223 P C 1.405 178.709 177.300 0.006 0.000 1.144 223 P CA 1.618 64.717 63.100 -0.002 0.000 0.800 223 P CB 0.286 31.976 31.700 -0.017 0.000 0.772 224 T N -0.727 113.845 114.554 0.030 0.000 2.929 224 T HA -0.035 4.313 4.350 -0.004 0.000 0.271 224 T C 0.902 175.596 174.700 -0.011 0.000 1.085 224 T CA 0.652 62.760 62.100 0.012 0.000 1.125 224 T CB -0.576 68.308 68.868 0.026 0.000 0.874 224 T HN 0.101 nan 8.240 nan 0.000 0.494 225 I N 2.067 122.627 120.570 -0.016 0.000 2.441 225 I HA 0.127 4.295 4.170 -0.004 0.000 0.287 225 I C 0.393 176.471 176.117 -0.065 0.000 1.049 225 I CA -0.507 60.758 61.300 -0.059 0.000 1.381 225 I CB 0.812 38.750 38.000 -0.103 0.000 1.409 225 I HN -0.232 nan 8.210 nan 0.000 0.523 226 K N 6.163 126.524 120.400 -0.065 0.000 2.150 226 K HA 0.225 4.543 4.320 -0.004 0.000 0.261 226 K C 0.250 176.802 176.600 -0.081 0.000 1.127 226 K CA -0.198 56.053 56.287 -0.061 0.000 0.989 226 K CB 0.611 33.082 32.500 -0.048 0.000 1.475 226 K HN 0.809 nan 8.250 nan 0.000 0.391 227 G N 2.580 111.320 108.800 -0.100 0.000 2.406 227 G HA2 0.338 4.296 3.960 -0.004 0.000 0.251 227 G HA3 0.338 4.296 3.960 -0.004 0.000 0.251 227 G C -0.141 174.688 174.900 -0.119 0.000 1.271 227 G CA -0.435 44.587 45.100 -0.130 0.000 0.859 227 G HN 0.510 nan 8.290 nan 0.000 0.540 228 I N 1.894 122.398 120.570 -0.109 0.000 2.478 228 I HA 0.194 4.362 4.170 -0.004 0.000 0.287 228 I C -0.272 175.810 176.117 -0.057 0.000 1.042 228 I CA -0.681 60.572 61.300 -0.078 0.000 1.067 228 I CB 2.053 40.030 38.000 -0.039 0.000 1.233 228 I HN 0.478 nan 8.210 nan 0.000 0.431 229 N N 6.471 125.120 118.700 -0.085 0.000 2.422 229 N HA 0.325 5.062 4.740 -0.004 0.000 0.266 229 N C -1.714 173.889 175.510 0.155 0.000 1.007 229 N CA -0.294 52.753 53.050 -0.004 0.000 0.941 229 N CB 1.218 39.659 38.487 -0.077 0.000 1.115 229 N HN 0.375 nan 8.380 nan 0.000 0.492 230 F N 3.832 123.774 119.950 -0.013 0.000 2.493 230 F HA 0.487 5.012 4.527 -0.004 0.000 0.329 230 F C -0.556 175.227 175.800 -0.028 0.000 1.126 230 F CA -0.492 57.499 58.000 -0.016 0.000 0.937 230 F CB 1.083 40.056 39.000 -0.045 0.000 1.146 230 F HN 0.443 nan 8.300 nan 0.000 0.442 231 D N 3.893 123.876 120.400 -0.695 0.000 2.713 231 D HA 0.313 4.951 4.640 -0.004 0.000 0.306 231 D C -1.036 174.905 176.300 -0.599 0.000 1.299 231 D CA -0.413 53.242 54.000 -0.574 0.000 0.823 231 D CB 1.937 42.583 40.800 -0.256 0.000 1.353 231 D HN 0.498 nan 8.370 nan 0.000 0.447 232 L N 1.472 122.448 121.223 -0.411 0.000 2.482 232 L HA 0.116 4.453 4.340 -0.004 0.000 0.273 232 L C -1.304 175.398 176.870 -0.281 0.000 1.228 232 L CA -0.990 53.666 54.840 -0.306 0.000 0.827 232 L CB 0.167 42.091 42.059 -0.225 0.000 1.099 232 L HN 0.343 nan 8.230 nan 0.000 0.494 233 P HA -0.209 nan 4.420 nan 0.000 0.214 233 P C 1.395 178.650 177.300 -0.075 0.000 1.163 233 P CA 1.475 64.530 63.100 -0.075 0.000 0.883 233 P CB -0.138 31.565 31.700 0.005 0.000 0.788 234 H N -1.375 117.670 119.070 -0.042 0.000 2.518 234 H HA -0.003 4.551 4.556 -0.004 0.000 0.289 234 H C 1.436 176.743 175.328 -0.035 0.000 1.051 234 H CA 0.986 57.016 56.048 -0.031 0.000 1.280 234 H CB -1.078 28.672 29.762 -0.018 0.000 1.380 234 H HN 0.007 nan 8.280 nan 0.000 0.566 235 V N 1.462 121.026 119.914 -0.584 0.000 2.379 235 V HA -0.137 3.981 4.120 -0.004 0.000 0.243 235 V C 2.816 178.791 176.094 -0.199 0.000 1.035 235 V CA 0.751 62.828 62.300 -0.372 0.000 1.035 235 V CB -0.218 31.365 31.823 -0.399 0.000 0.673 235 V HN 0.256 nan 8.190 nan 0.000 0.457 236 I N 0.640 121.093 120.570 -0.195 0.000 2.315 236 I HA -0.213 3.955 4.170 -0.004 0.000 0.248 236 I C 2.553 178.576 176.117 -0.156 0.000 1.117 236 I CA 1.609 62.813 61.300 -0.161 0.000 1.404 236 I CB -1.250 36.686 38.000 -0.107 0.000 1.071 236 I HN 0.570 nan 8.210 nan 0.000 0.419 237 E N 1.775 121.913 120.200 -0.105 0.000 2.233 237 E HA -0.299 4.048 4.350 -0.004 0.000 0.210 237 E C 0.849 177.404 176.600 -0.074 0.000 1.046 237 E CA 2.351 58.712 56.400 -0.065 0.000 0.844 237 E CB -0.046 29.643 29.700 -0.018 0.000 0.741 237 E HN 0.663 nan 8.360 nan 0.000 0.465 238 D N -0.916 119.432 120.400 -0.087 0.000 2.503 238 D HA 0.237 4.875 4.640 -0.004 0.000 0.218 238 D C 0.106 176.333 176.300 -0.122 0.000 1.183 238 D CA 0.239 54.190 54.000 -0.082 0.000 0.827 238 D CB -0.112 40.663 40.800 -0.043 0.000 1.034 238 D HN 0.292 nan 8.370 nan 0.000 0.510 239 A N 2.032 124.739 122.820 -0.188 0.000 2.507 239 A HA 0.416 4.734 4.320 -0.004 0.000 0.235 239 A C -1.887 175.529 177.584 -0.280 0.000 1.070 239 A CA -0.592 51.300 52.037 -0.242 0.000 0.768 239 A CB -0.310 18.434 19.000 -0.427 0.000 1.011 239 A HN 0.176 nan 8.150 nan 0.000 0.502 240 P HA 0.264 nan 4.420 nan 0.000 0.281 240 P C -0.533 176.485 177.300 -0.470 0.000 1.249 240 P CA -0.307 62.581 63.100 -0.353 0.000 0.810 240 P CB 1.093 32.555 31.700 -0.396 0.000 1.008 241 S N 1.311 116.803 115.700 -0.347 0.000 2.586 241 S HA 0.492 4.959 4.470 -0.004 0.000 0.274 241 S C -0.611 173.792 174.600 -0.328 0.000 1.281 241 S CA -0.017 58.090 58.200 -0.155 0.000 1.035 241 S CB -0.067 63.105 63.200 -0.047 0.000 0.962 241 S HN 0.340 nan 8.310 nan 0.000 0.512 242 Y N 0.709 121.061 120.300 0.086 0.000 2.534 242 Y HA 0.443 4.991 4.550 -0.004 0.000 0.345 242 Y C -2.409 173.490 175.900 -0.002 0.000 1.031 242 Y CA -2.592 55.525 58.100 0.028 0.000 1.022 242 Y CB 0.714 39.180 38.460 0.010 0.000 1.292 242 Y HN 0.420 nan 8.280 nan 0.000 0.459 243 P HA 0.155 nan 4.420 nan 0.000 0.271 243 P C 0.697 178.022 177.300 0.042 0.000 1.216 243 P CA 0.838 63.980 63.100 0.070 0.000 0.771 243 P CB 1.072 32.800 31.700 0.047 0.000 0.864 244 G N 1.267 110.076 108.800 0.015 0.000 2.155 244 G HA2 -0.187 3.770 3.960 -0.004 0.000 0.257 244 G HA3 -0.187 3.770 3.960 -0.004 0.000 0.257 244 G C -0.136 174.740 174.900 -0.041 0.000 0.983 244 G CA 0.055 45.145 45.100 -0.015 0.000 0.676 244 G HN 0.576 nan 8.290 nan 0.000 0.528 245 V N 0.358 120.258 119.914 -0.024 0.000 2.483 245 V HA 0.568 4.686 4.120 -0.004 0.000 0.297 245 V C 0.050 176.083 176.094 -0.102 0.000 1.027 245 V CA -0.797 61.447 62.300 -0.092 0.000 0.855 245 V CB 1.929 33.685 31.823 -0.112 0.000 0.995 245 V HN 0.384 nan 8.190 nan 0.000 0.424 246 E N 4.096 124.217 120.200 -0.131 0.000 2.151 246 E HA 0.355 4.703 4.350 -0.004 0.000 0.275 246 E C -1.028 175.499 176.600 -0.122 0.000 0.936 246 E CA -0.699 55.657 56.400 -0.074 0.000 0.777 246 E CB 0.784 30.468 29.700 -0.026 0.000 1.108 246 E HN 0.712 nan 8.360 nan 0.000 0.401 247 H N 3.018 122.128 119.070 0.066 0.000 2.517 247 H HA 0.313 4.866 4.556 -0.004 0.000 0.317 247 H C -0.726 174.643 175.328 0.068 0.000 1.080 247 H CA -0.396 55.692 56.048 0.067 0.000 1.301 247 H CB 1.485 31.281 29.762 0.056 0.000 1.425 247 H HN 0.201 nan 8.280 nan 0.000 0.471 248 V N 2.944 122.987 119.914 0.215 0.000 2.443 248 V HA 0.324 4.442 4.120 -0.004 0.000 0.293 248 V C 0.619 176.803 176.094 0.151 0.000 1.021 248 V CA -0.975 61.453 62.300 0.212 0.000 0.848 248 V CB 1.856 33.852 31.823 0.289 0.000 0.998 248 V HN 0.918 nan 8.190 nan 0.000 0.424 249 G N 2.569 111.407 108.800 0.063 0.000 2.320 249 G HA2 0.675 4.633 3.960 -0.004 0.000 0.300 249 G HA3 0.675 4.633 3.960 -0.004 0.000 0.300 249 G C 0.123 175.008 174.900 -0.024 0.000 1.126 249 G CA 0.387 45.445 45.100 -0.070 0.000 0.896 249 G HN 1.123 nan 8.290 nan 0.000 0.436 250 G N 0.544 109.209 108.800 -0.225 0.000 2.753 250 G HA2 0.531 4.488 3.960 -0.004 0.000 0.303 250 G HA3 0.531 4.488 3.960 -0.004 0.000 0.303 250 G C -1.913 172.923 174.900 -0.107 0.000 1.242 250 G CA -0.371 44.744 45.100 0.026 0.000 0.810 250 G HN 0.544 nan 8.290 nan 0.000 0.515 251 D N 0.352 120.865 120.400 0.187 0.000 2.602 251 D HA 0.203 4.841 4.640 -0.004 0.000 0.245 251 D C 1.598 178.053 176.300 0.257 0.000 1.325 251 D CA -0.580 53.504 54.000 0.138 0.000 0.952 251 D CB 1.445 42.333 40.800 0.147 0.000 1.317 251 D HN 0.490 nan 8.370 nan 0.000 0.577 252 M N 1.353 121.047 119.600 0.156 0.000 2.435 252 M HA -0.040 4.438 4.480 -0.004 0.000 0.262 252 M C 0.274 176.485 176.300 -0.149 0.000 1.065 252 M CA 1.287 56.600 55.300 0.022 0.000 1.076 252 M CB -0.392 32.044 32.600 -0.272 0.000 1.403 252 M HN 0.120 nan 8.290 nan 0.000 0.454 253 F N 0.257 120.240 119.950 0.055 0.000 2.710 253 F HA 0.072 4.596 4.527 -0.004 0.000 0.298 253 F C 1.910 177.747 175.800 0.062 0.000 1.137 253 F CA 0.185 58.217 58.000 0.054 0.000 1.444 253 F CB -0.061 38.934 39.000 -0.009 0.000 1.111 253 F HN -0.021 nan 8.300 nan 0.000 0.580 254 V N -1.580 118.459 119.914 0.208 0.000 2.484 254 V HA 0.137 4.255 4.120 -0.004 0.000 0.236 254 V C 0.616 176.769 176.094 0.098 0.000 1.062 254 V CA 0.951 63.339 62.300 0.146 0.000 1.081 254 V CB 0.037 31.941 31.823 0.135 0.000 0.751 254 V HN 0.232 nan 8.190 nan 0.000 0.484 255 S N -0.989 114.760 115.700 0.082 0.000 2.567 255 S HA 0.718 5.185 4.470 -0.004 0.000 0.270 255 S C -1.538 172.994 174.600 -0.114 0.000 1.152 255 S CA -0.621 57.582 58.200 0.006 0.000 0.835 255 S CB 2.238 65.441 63.200 0.005 0.000 1.115 255 S HN 0.009 nan 8.310 nan 0.000 0.459 256 I N 1.636 122.073 120.570 -0.221 0.000 2.465 256 I HA 0.561 4.729 4.170 -0.004 0.000 0.291 256 I C -2.495 173.374 176.117 -0.414 0.000 1.014 256 I CA -2.055 58.941 61.300 -0.506 0.000 1.093 256 I CB 1.540 39.332 38.000 -0.347 0.000 1.267 256 I HN 0.511 nan 8.210 nan 0.000 0.431 257 P HA -0.014 nan 4.420 nan 0.000 0.264 257 P C -0.679 176.507 177.300 -0.189 0.000 1.179 257 P CA -0.054 62.873 63.100 -0.289 0.000 0.763 257 P CB 0.348 31.886 31.700 -0.270 0.000 0.806 258 K N 1.787 122.116 120.400 -0.118 0.000 2.326 258 K HA 0.593 4.911 4.320 -0.004 0.000 0.275 258 K C 0.091 176.645 176.600 -0.078 0.000 1.018 258 K CA 0.136 56.371 56.287 -0.087 0.000 0.962 258 K CB 0.748 33.210 32.500 -0.064 0.000 0.953 258 K HN 0.602 nan 8.250 nan 0.000 0.475 259 A N 1.677 124.457 122.820 -0.066 0.000 2.567 259 A HA 0.211 4.529 4.320 -0.004 0.000 0.291 259 A C -0.451 177.108 177.584 -0.042 0.000 1.048 259 A CA -0.654 51.350 52.037 -0.054 0.000 0.661 259 A CB 0.629 19.595 19.000 -0.058 0.000 1.288 259 A HN 0.600 nan 8.150 nan 0.000 0.424 260 D N 0.212 120.591 120.400 -0.035 0.000 2.347 260 D HA 0.377 5.015 4.640 -0.004 0.000 0.215 260 D C 0.696 176.993 176.300 -0.004 0.000 0.976 260 D CA 1.908 55.892 54.000 -0.025 0.000 0.884 260 D CB 0.489 41.272 40.800 -0.029 0.000 0.915 260 D HN 1.003 nan 8.370 nan 0.000 0.526 261 A N -0.314 122.509 122.820 0.004 0.000 2.612 261 A HA 0.551 4.869 4.320 -0.004 0.000 0.293 261 A C -1.382 176.229 177.584 0.046 0.000 1.075 261 A CA -0.584 51.477 52.037 0.040 0.000 0.680 261 A CB 1.585 20.619 19.000 0.057 0.000 1.279 261 A HN -0.113 nan 8.150 nan 0.000 0.411 262 V N 1.281 121.238 119.914 0.072 0.000 2.540 262 V HA 0.633 4.751 4.120 -0.004 0.000 0.302 262 V C -1.093 175.083 176.094 0.136 0.000 1.035 262 V CA -0.407 61.934 62.300 0.067 0.000 0.873 262 V CB 1.565 33.408 31.823 0.034 0.000 0.992 262 V HN 0.837 nan 8.190 nan 0.000 0.428 263 F N 4.126 124.049 119.950 -0.045 0.000 2.480 263 F HA 0.674 5.198 4.527 -0.005 0.000 0.329 263 F C 0.322 176.060 175.800 -0.102 0.000 1.091 263 F CA -0.593 57.377 58.000 -0.050 0.000 0.972 263 F CB 2.080 41.068 39.000 -0.021 0.000 1.150 263 F HN 0.551 nan 8.300 nan 0.000 0.467 264 M N 2.754 121.923 119.600 -0.718 0.000 3.093 264 M HA 0.306 4.783 4.480 -0.004 0.000 0.193 264 M C -0.490 175.339 176.300 -0.784 0.000 1.571 264 M CA 0.193 55.151 55.300 -0.570 0.000 1.464 264 M CB 0.257 32.623 32.600 -0.390 0.000 0.940 264 M HN 0.497 nan 8.290 nan 0.000 0.561 265 K N 0.689 120.579 120.400 -0.849 0.000 6.399 265 K HA -0.173 4.144 4.320 -0.004 0.000 0.786 265 K C -1.844 174.510 176.600 -0.411 0.000 1.948 265 K CA 0.537 56.322 56.287 -0.838 0.000 1.668 265 K CB -0.750 31.077 32.500 -1.121 0.000 2.091 265 K HN 0.664 nan 8.250 nan 0.000 0.304 266 W N 3.172 124.321 121.300 -0.251 0.000 5.361 266 W HA -0.294 4.361 4.660 -0.008 0.000 0.385 266 W C 0.346 176.908 176.519 0.071 0.000 1.458 266 W CA 0.552 57.756 57.345 -0.234 0.000 0.922 266 W CB -2.257 27.123 29.460 -0.134 0.000 2.606 266 W HN 0.535 nan 8.180 nan 0.000 1.450 267 I N -1.600 119.129 120.570 0.265 0.000 3.196 267 I HA -0.093 4.074 4.170 -0.004 0.000 0.248 267 I C 2.346 178.809 176.117 0.577 0.000 1.105 267 I CA 0.858 62.356 61.300 0.330 0.000 1.482 267 I CB -1.430 36.556 38.000 -0.024 0.000 1.400 267 I HN -0.008 nan 8.210 nan 0.000 0.464 268 C N 1.517 121.129 119.300 0.521 0.000 2.391 268 C HA -0.229 4.229 4.460 -0.004 0.000 0.276 268 C C 2.789 178.170 174.990 0.651 0.000 1.217 268 C CA 1.705 61.132 59.018 0.681 0.000 1.766 268 C CB -1.937 26.170 27.740 0.613 0.000 2.046 268 C HN 0.646 nan 8.230 nan 0.000 0.475 269 H N -0.754 118.565 119.070 0.417 0.000 2.545 269 H HA -0.028 4.526 4.556 -0.004 0.000 0.282 269 H C 1.201 176.666 175.328 0.228 0.000 1.020 269 H CA 1.064 57.294 56.048 0.302 0.000 1.243 269 H CB -0.303 29.627 29.762 0.279 0.000 1.377 269 H HN 0.373 nan 8.280 nan 0.000 0.581 270 D N -0.405 120.205 120.400 0.350 0.000 2.339 270 D HA 0.008 4.646 4.640 -0.004 0.000 0.217 270 D C -0.293 175.917 176.300 -0.150 0.000 1.050 270 D CA 0.213 54.181 54.000 -0.055 0.000 0.856 270 D CB 0.291 40.986 40.800 -0.176 0.000 0.922 270 D HN 0.417 nan 8.370 nan 0.000 0.518 271 W N 0.999 122.481 121.300 0.303 0.000 2.950 271 W HA 0.189 4.846 4.660 -0.005 0.000 0.340 271 W C 0.553 177.234 176.519 0.270 0.000 1.139 271 W CA -0.856 56.705 57.345 0.360 0.000 1.188 271 W CB 1.267 31.065 29.460 0.564 0.000 1.426 271 W HN -0.293 nan 8.180 nan 0.000 0.531 272 S N 0.316 116.305 115.700 0.482 0.000 2.596 272 S HA -0.009 4.459 4.470 -0.004 0.000 0.260 272 S C 0.815 175.524 174.600 0.182 0.000 1.336 272 S CA 0.123 58.457 58.200 0.223 0.000 0.993 272 S CB 1.029 64.273 63.200 0.074 0.000 0.923 272 S HN 0.419 nan 8.310 nan 0.000 0.567 273 D N 1.173 121.612 120.400 0.065 0.000 2.104 273 D HA -0.161 4.477 4.640 -0.004 0.000 0.194 273 D C 2.051 178.350 176.300 -0.001 0.000 0.994 273 D CA 1.968 55.982 54.000 0.023 0.000 0.830 273 D CB -0.497 40.293 40.800 -0.017 0.000 0.959 273 D HN 0.953 nan 8.370 nan 0.000 0.452 274 E N 0.278 120.455 120.200 -0.039 0.000 2.110 274 E HA -0.221 4.126 4.350 -0.004 0.000 0.193 274 E C 1.803 178.413 176.600 0.017 0.000 0.988 274 E CA 1.074 57.440 56.400 -0.057 0.000 0.804 274 E CB -0.340 29.291 29.700 -0.115 0.000 0.745 274 E HN 0.316 nan 8.360 nan 0.000 0.458 275 H N 0.327 119.476 119.070 0.133 0.000 2.389 275 H HA -0.000 4.553 4.556 -0.004 0.000 0.299 275 H C 2.275 177.549 175.328 -0.091 0.000 1.081 275 H CA 1.074 57.254 56.048 0.220 0.000 1.345 275 H CB -0.637 29.418 29.762 0.488 0.000 1.393 275 H HN 0.321 nan 8.280 nan 0.000 0.520 276 C N 0.592 119.832 119.300 -0.101 0.000 2.432 276 C HA -0.108 4.350 4.460 -0.004 0.000 0.277 276 C C 3.061 177.605 174.990 -0.743 0.000 1.249 276 C CA 0.537 59.109 59.018 -0.743 0.000 1.725 276 C CB -1.161 26.496 27.740 -0.139 0.000 2.028 276 C HN 0.437 nan 8.230 nan 0.000 0.477 277 L N 0.549 121.612 121.223 -0.266 0.000 2.079 277 L HA -0.209 4.129 4.340 -0.004 0.000 0.210 277 L C 2.652 179.441 176.870 -0.135 0.000 1.081 277 L CA 1.622 56.378 54.840 -0.140 0.000 0.752 277 L CB -0.625 41.400 42.059 -0.056 0.000 0.896 277 L HN 0.435 nan 8.230 nan 0.000 0.433 278 K N 0.555 120.890 120.400 -0.109 0.000 2.002 278 K HA -0.217 4.101 4.320 -0.004 0.000 0.209 278 K C 2.085 178.685 176.600 0.001 0.000 1.048 278 K CA 2.042 58.349 56.287 0.033 0.000 0.930 278 K CB -0.199 32.457 32.500 0.260 0.000 0.714 278 K HN 0.318 nan 8.250 nan 0.000 0.438 279 F N -0.309 119.607 119.950 -0.058 0.000 2.456 279 F HA 0.046 4.571 4.527 -0.004 0.000 0.298 279 F C 1.567 177.345 175.800 -0.038 0.000 1.104 279 F CA 0.054 57.928 58.000 -0.211 0.000 1.435 279 F CB -0.573 38.060 39.000 -0.612 0.000 1.078 279 F HN -0.059 nan 8.300 nan 0.000 0.546 280 L N 0.985 122.185 121.223 -0.038 0.000 2.156 280 L HA -0.009 4.329 4.340 -0.004 0.000 0.208 280 L C 2.205 179.270 176.870 0.325 0.000 1.095 280 L CA 1.335 56.310 54.840 0.225 0.000 0.770 280 L CB -1.029 41.110 42.059 0.134 0.000 0.914 280 L HN 0.145 nan 8.230 nan 0.000 0.439 281 K N -0.934 119.566 120.400 0.167 0.000 2.103 281 K HA -0.075 4.243 4.320 -0.004 0.000 0.204 281 K C 1.744 178.450 176.600 0.176 0.000 1.052 281 K CA 0.954 57.325 56.287 0.141 0.000 0.945 281 K CB -0.070 32.459 32.500 0.048 0.000 0.722 281 K HN 0.287 nan 8.250 nan 0.000 0.443 282 N N 0.869 119.657 118.700 0.147 0.000 2.244 282 N HA -0.127 4.611 4.740 -0.004 0.000 0.183 282 N C 1.750 177.330 175.510 0.117 0.000 1.016 282 N CA 0.927 54.043 53.050 0.109 0.000 0.866 282 N CB -0.497 38.035 38.487 0.076 0.000 0.980 282 N HN 0.184 nan 8.380 nan 0.000 0.430 283 C N 0.106 119.523 119.300 0.194 0.000 2.440 283 C HA -0.094 4.364 4.460 -0.004 0.000 0.278 283 C C 2.484 177.623 174.990 0.249 0.000 1.295 283 C CA -0.055 59.089 59.018 0.209 0.000 1.738 283 C CB -1.282 26.642 27.740 0.306 0.000 1.987 283 C HN 0.439 nan 8.230 nan 0.000 0.492 284 Y N 2.025 122.422 120.300 0.161 0.000 2.097 284 Y HA -0.225 4.323 4.550 -0.004 0.000 0.282 284 Y C 2.395 178.255 175.900 -0.067 0.000 1.152 284 Y CA 2.101 60.149 58.100 -0.087 0.000 1.136 284 Y CB -0.449 37.812 38.460 -0.332 0.000 0.975 284 Y HN 0.422 nan 8.280 nan 0.000 0.498 285 E N -0.357 119.893 120.200 0.084 0.000 2.110 285 E HA -0.183 4.164 4.350 -0.004 0.000 0.193 285 E C 2.186 178.750 176.600 -0.060 0.000 0.988 285 E CA 0.868 57.271 56.400 0.005 0.000 0.804 285 E CB -0.305 29.430 29.700 0.059 0.000 0.745 285 E HN 0.554 nan 8.360 nan 0.000 0.458 286 A N 0.823 123.617 122.820 -0.043 0.000 2.168 286 A HA 0.016 4.334 4.320 -0.004 0.000 0.215 286 A C 1.069 178.606 177.584 -0.078 0.000 1.152 286 A CA 0.381 52.378 52.037 -0.066 0.000 0.716 286 A CB -0.176 18.776 19.000 -0.080 0.000 0.794 286 A HN 0.048 nan 8.150 nan 0.000 0.465 287 L N 0.669 121.830 121.223 -0.103 0.000 2.379 287 L HA 0.299 4.636 4.340 -0.004 0.000 0.269 287 L C -1.523 175.259 176.870 -0.147 0.000 1.084 287 L CA -2.316 52.459 54.840 -0.108 0.000 0.802 287 L CB 0.959 42.965 42.059 -0.089 0.000 1.175 287 L HN 0.118 nan 8.230 nan 0.000 0.448 288 P HA 0.053 nan 4.420 nan 0.000 0.327 288 P C -0.387 176.838 177.300 -0.125 0.000 1.342 288 P CA -0.035 63.008 63.100 -0.095 0.000 0.761 288 P CB 0.627 32.291 31.700 -0.060 0.000 1.675 289 D N -1.657 118.691 120.400 -0.086 0.000 2.249 289 D HA -0.035 4.603 4.640 -0.004 0.000 0.205 289 D C 0.430 176.696 176.300 -0.057 0.000 0.962 289 D CA 1.156 55.108 54.000 -0.080 0.000 0.860 289 D CB -0.456 40.316 40.800 -0.046 0.000 0.955 289 D HN 0.268 nan 8.370 nan 0.000 0.505 290 N N -0.221 118.458 118.700 -0.036 0.000 2.541 290 N HA 0.313 5.051 4.740 -0.004 0.000 0.297 290 N C -0.008 175.509 175.510 0.011 0.000 1.503 290 N CA -0.201 52.847 53.050 -0.003 0.000 0.919 290 N CB 1.317 39.806 38.487 0.002 0.000 1.305 290 N HN 0.005 nan 8.380 nan 0.000 0.501 291 G N 0.477 109.279 108.800 0.004 0.000 2.543 291 G HA2 0.596 4.553 3.960 -0.004 0.000 0.290 291 G HA3 0.596 4.553 3.960 -0.004 0.000 0.290 291 G C -0.422 174.549 174.900 0.118 0.000 1.310 291 G CA -0.402 44.719 45.100 0.036 0.000 1.025 291 G HN 0.273 nan 8.290 nan 0.000 0.502 292 K N -2.186 118.294 120.400 0.133 0.000 2.568 292 K HA 0.544 4.862 4.320 -0.004 0.000 0.273 292 K C -1.899 174.771 176.600 0.116 0.000 0.951 292 K CA -0.907 55.484 56.287 0.174 0.000 0.854 292 K CB 1.970 34.539 32.500 0.115 0.000 1.424 292 K HN 0.273 nan 8.250 nan 0.000 0.427 293 V N 3.153 123.092 119.914 0.042 0.000 2.370 293 V HA 0.362 4.480 4.120 -0.004 0.000 0.279 293 V C -0.196 175.770 176.094 -0.212 0.000 1.029 293 V CA -0.705 61.536 62.300 -0.099 0.000 0.870 293 V CB 1.070 32.739 31.823 -0.255 0.000 0.984 293 V HN 0.628 nan 8.190 nan 0.000 0.451 294 I N 5.818 126.321 120.570 -0.113 0.000 2.291 294 I HA 0.310 4.478 4.170 -0.004 0.000 0.290 294 I C -0.357 175.594 176.117 -0.277 0.000 1.050 294 I CA -0.414 60.803 61.300 -0.139 0.000 1.245 294 I CB 1.262 39.333 38.000 0.117 0.000 1.405 294 I HN 0.270 nan 8.210 nan 0.000 0.478 295 V N 5.902 125.530 119.914 -0.478 0.000 2.394 295 V HA 0.535 4.653 4.120 -0.004 0.000 0.282 295 V C 0.505 176.331 176.094 -0.447 0.000 1.031 295 V CA -0.525 61.456 62.300 -0.531 0.000 0.881 295 V CB 1.434 32.850 31.823 -0.678 0.000 0.982 295 V HN 0.811 nan 8.190 nan 0.000 0.451 296 A N 5.135 127.669 122.820 -0.476 0.000 2.277 296 A HA 0.823 5.141 4.320 -0.004 0.000 0.318 296 A C -0.212 177.222 177.584 -0.250 0.000 1.339 296 A CA -0.432 51.378 52.037 -0.378 0.000 0.875 296 A CB 0.376 19.090 19.000 -0.476 0.000 1.158 296 A HN 0.750 nan 8.150 nan 0.000 0.514 297 E N 0.830 120.974 120.200 -0.092 0.000 2.430 297 E HA 0.284 4.632 4.350 -0.004 0.000 0.279 297 E C -0.977 175.745 176.600 0.203 0.000 1.003 297 E CA -0.466 55.998 56.400 0.106 0.000 0.801 297 E CB 1.638 31.406 29.700 0.113 0.000 1.313 297 E HN 0.605 nan 8.360 nan 0.000 0.459 298 C N 0.963 120.441 119.300 0.297 0.000 2.649 298 C HA 0.434 4.892 4.460 -0.004 0.000 0.377 298 C C 0.718 175.908 174.990 0.333 0.000 1.321 298 C CA -0.158 59.062 59.018 0.338 0.000 2.368 298 C CB -0.394 27.519 27.740 0.288 0.000 2.597 298 C HN 0.419 nan 8.230 nan 0.000 0.678 299 I N 2.040 122.765 120.570 0.259 0.000 2.466 299 I HA 0.286 4.454 4.170 -0.004 0.000 0.289 299 I C -0.579 175.615 176.117 0.128 0.000 1.026 299 I CA -0.482 60.913 61.300 0.160 0.000 1.078 299 I CB 1.388 39.267 38.000 -0.203 0.000 1.249 299 I HN 0.390 nan 8.210 nan 0.000 0.429 300 L N 9.788 131.107 121.223 0.160 0.000 2.331 300 L HA 0.514 4.851 4.340 -0.004 0.000 0.278 300 L C -2.168 174.744 176.870 0.070 0.000 1.106 300 L CA -1.284 53.623 54.840 0.112 0.000 0.824 300 L CB 0.530 42.653 42.059 0.106 0.000 1.142 300 L HN 0.318 nan 8.230 nan 0.000 0.443 301 P HA 0.115 nan 4.420 nan 0.000 0.279 301 P C 0.628 177.951 177.300 0.040 0.000 1.252 301 P CA -0.437 62.688 63.100 0.043 0.000 0.811 301 P CB 1.406 33.134 31.700 0.047 0.000 1.035 302 V N 0.601 120.533 119.914 0.030 0.000 2.358 302 V HA -0.104 4.014 4.120 -0.004 0.000 0.246 302 V C 1.385 177.496 176.094 0.028 0.000 1.047 302 V CA 2.179 64.494 62.300 0.025 0.000 1.035 302 V CB -1.020 30.814 31.823 0.018 0.000 0.658 302 V HN 0.705 nan 8.190 nan 0.000 0.452 303 A N 0.163 123.001 122.820 0.030 0.000 2.312 303 A HA 0.706 5.024 4.320 -0.004 0.000 0.328 303 A C -2.599 175.008 177.584 0.039 0.000 1.158 303 A CA -1.462 50.594 52.037 0.032 0.000 0.821 303 A CB 0.465 19.483 19.000 0.029 0.000 1.170 303 A HN 0.244 nan 8.150 nan 0.000 0.490 304 P HA 0.472 nan 4.420 nan 0.000 0.278 304 P C -1.215 176.113 177.300 0.046 0.000 1.238 304 P CA -0.047 63.081 63.100 0.047 0.000 0.794 304 P CB 0.953 32.681 31.700 0.047 0.000 0.955 305 D N -2.077 118.353 120.400 0.050 0.000 2.596 305 D HA 0.292 4.930 4.640 -0.004 0.000 0.262 305 D C 0.008 176.337 176.300 0.047 0.000 1.210 305 D CA -0.773 53.254 54.000 0.045 0.000 0.873 305 D CB 0.413 41.237 40.800 0.040 0.000 1.408 305 D HN 0.105 nan 8.370 nan 0.000 0.441 306 S N -0.777 114.947 115.700 0.040 0.000 2.631 306 S HA 0.145 4.613 4.470 -0.004 0.000 0.217 306 S C 0.646 175.262 174.600 0.027 0.000 0.958 306 S CA -0.127 58.097 58.200 0.039 0.000 0.920 306 S CB -0.972 62.248 63.200 0.033 0.000 0.776 306 S HN 0.665 nan 8.310 nan 0.000 0.517 307 S N 0.998 116.713 115.700 0.026 0.000 2.593 307 S HA 0.368 4.836 4.470 -0.004 0.000 0.269 307 S C 1.085 175.693 174.600 0.013 0.000 1.334 307 S CA -0.794 57.419 58.200 0.020 0.000 1.015 307 S CB 0.337 63.555 63.200 0.030 0.000 0.912 307 S HN 0.351 nan 8.310 nan 0.000 0.541 308 L N 1.383 122.608 121.223 0.003 0.000 2.141 308 L HA -0.066 4.272 4.340 -0.004 0.000 0.209 308 L C 2.987 179.845 176.870 -0.020 0.000 1.094 308 L CA 1.417 56.244 54.840 -0.022 0.000 0.763 308 L CB -1.084 40.963 42.059 -0.020 0.000 0.908 308 L HN 0.960 nan 8.230 nan 0.000 0.437 309 A N -0.264 122.569 122.820 0.022 0.000 1.858 309 A HA -0.204 4.114 4.320 -0.004 0.000 0.216 309 A C 2.359 179.981 177.584 0.063 0.000 1.190 309 A CA 2.412 54.483 52.037 0.056 0.000 0.617 309 A CB -0.906 18.149 19.000 0.093 0.000 0.827 309 A HN 0.354 nan 8.150 nan 0.000 0.443 310 T N -0.122 114.468 114.554 0.058 0.000 2.777 310 T HA -0.102 4.245 4.350 -0.004 0.000 0.266 310 T C 1.929 176.657 174.700 0.047 0.000 1.040 310 T CA 1.664 63.803 62.100 0.066 0.000 1.141 310 T CB -0.193 68.712 68.868 0.063 0.000 0.868 310 T HN 0.519 nan 8.240 nan 0.000 0.444 311 K N 0.603 121.007 120.400 0.006 0.000 2.097 311 K HA -0.044 4.274 4.320 -0.004 0.000 0.206 311 K C 2.588 179.085 176.600 -0.171 0.000 1.049 311 K CA 1.143 57.404 56.287 -0.044 0.000 0.933 311 K CB -0.489 31.952 32.500 -0.098 0.000 0.717 311 K HN 0.372 nan 8.250 nan 0.000 0.442 312 G N 0.861 109.571 108.800 -0.150 0.000 2.440 312 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.218 312 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.218 312 G C 1.504 176.413 174.900 0.014 0.000 1.154 312 G CA 0.982 46.005 45.100 -0.128 0.000 0.767 312 G HN 0.262 nan 8.290 nan 0.000 0.552 313 V N 0.234 120.194 119.914 0.077 0.000 2.488 313 V HA -0.065 4.053 4.120 -0.004 0.000 0.246 313 V C 2.903 179.087 176.094 0.150 0.000 1.046 313 V CA 1.683 64.064 62.300 0.136 0.000 1.053 313 V CB -0.097 31.822 31.823 0.159 0.000 0.679 313 V HN 0.177 nan 8.190 nan 0.000 0.458 314 V N 0.219 120.219 119.914 0.143 0.000 2.427 314 V HA -0.245 3.872 4.120 -0.004 0.000 0.248 314 V C 2.349 178.571 176.094 0.214 0.000 1.051 314 V CA 2.389 64.785 62.300 0.159 0.000 1.048 314 V CB -1.105 30.806 31.823 0.147 0.000 0.666 314 V HN 0.689 nan 8.190 nan 0.000 0.456 315 H N -0.354 118.753 119.070 0.062 0.000 2.319 315 H HA -0.153 4.401 4.556 -0.003 0.000 0.299 315 H C 2.319 177.699 175.328 0.087 0.000 1.092 315 H CA 1.726 57.811 56.048 0.061 0.000 1.302 315 H CB 0.110 29.897 29.762 0.042 0.000 1.373 315 H HN 0.294 nan 8.280 nan 0.000 0.497 316 I N 0.723 121.425 120.570 0.221 0.000 2.315 316 I HA -0.203 3.965 4.170 -0.004 0.000 0.248 316 I C 2.168 178.360 176.117 0.125 0.000 1.117 316 I CA 1.187 62.581 61.300 0.156 0.000 1.404 316 I CB -1.128 36.966 38.000 0.157 0.000 1.071 316 I HN 0.268 nan 8.210 nan 0.000 0.419 317 D N 1.091 121.571 120.400 0.133 0.000 2.117 317 D HA -0.148 4.490 4.640 -0.004 0.000 0.197 317 D C 2.214 178.560 176.300 0.078 0.000 0.987 317 D CA 1.043 55.102 54.000 0.099 0.000 0.829 317 D CB 0.261 41.122 40.800 0.102 0.000 0.961 317 D HN 0.065 nan 8.370 nan 0.000 0.460 318 V N 0.346 120.321 119.914 0.103 0.000 2.548 318 V HA -0.140 3.978 4.120 -0.004 0.000 0.249 318 V C 2.402 178.582 176.094 0.144 0.000 1.055 318 V CA 1.029 63.401 62.300 0.120 0.000 1.065 318 V CB -0.317 31.576 31.823 0.116 0.000 0.681 318 V HN 0.335 nan 8.190 nan 0.000 0.462 319 I N -0.970 119.690 120.570 0.149 0.000 2.286 319 I HA -0.280 3.888 4.170 -0.004 0.000 0.248 319 I C 2.412 178.486 176.117 -0.073 0.000 1.115 319 I CA 1.484 62.834 61.300 0.082 0.000 1.392 319 I CB -0.225 37.888 38.000 0.189 0.000 1.065 319 I HN 0.319 nan 8.210 nan 0.000 0.418 320 M N 0.216 119.803 119.600 -0.021 0.000 2.132 320 M HA -0.162 4.316 4.480 -0.004 0.000 0.263 320 M C 2.002 178.249 176.300 -0.088 0.000 1.065 320 M CA 1.664 56.928 55.300 -0.060 0.000 1.122 320 M CB -0.404 32.160 32.600 -0.059 0.000 1.365 320 M HN 0.169 nan 8.290 nan 0.000 0.411 321 L N 0.036 121.221 121.223 -0.064 0.000 2.083 321 L HA -0.053 4.285 4.340 -0.004 0.000 0.209 321 L C 2.161 178.946 176.870 -0.143 0.000 1.083 321 L CA 2.209 57.014 54.840 -0.059 0.000 0.752 321 L CB -1.094 40.964 42.059 -0.001 0.000 0.899 321 L HN 0.279 nan 8.230 nan 0.000 0.433 322 A N -1.614 121.014 122.820 -0.319 0.000 1.970 322 A HA -0.132 4.186 4.320 -0.004 0.000 0.216 322 A C 1.817 179.059 177.584 -0.569 0.000 1.170 322 A CA 1.714 53.381 52.037 -0.617 0.000 0.645 322 A CB -0.724 17.474 19.000 -1.335 0.000 0.816 322 A HN 0.742 nan 8.150 nan 0.000 0.447 323 H N -2.759 116.201 119.070 -0.185 0.000 3.017 323 H HA 0.208 4.762 4.556 -0.004 0.000 0.255 323 H C 0.310 175.515 175.328 -0.205 0.000 0.990 323 H CA -0.093 55.834 56.048 -0.201 0.000 1.205 323 H CB 0.426 30.002 29.762 -0.311 0.000 1.460 323 H HN 0.308 nan 8.280 nan 0.000 0.478 324 N N 1.483 120.148 118.700 -0.059 0.000 2.362 324 N HA 0.084 4.822 4.740 -0.004 0.000 0.298 324 N C -1.840 173.645 175.510 -0.041 0.000 1.048 324 N CA -2.218 50.786 53.050 -0.077 0.000 0.858 324 N CB 2.236 40.654 38.487 -0.116 0.000 1.218 324 N HN -0.038 nan 8.380 nan 0.000 0.488 325 P HA 0.060 nan 4.420 nan 0.000 0.219 325 P C 0.581 177.901 177.300 0.034 0.000 1.150 325 P CA 1.044 64.159 63.100 0.026 0.000 0.814 325 P CB 0.487 32.228 31.700 0.069 0.000 0.787 326 G N -1.157 107.663 108.800 0.033 0.000 3.443 326 G HA2 0.301 4.259 3.960 -0.004 0.000 0.252 326 G HA3 0.301 4.259 3.960 -0.004 0.000 0.252 326 G C 0.652 175.587 174.900 0.058 0.000 1.015 326 G CA 0.230 45.369 45.100 0.065 0.000 0.891 326 G HN 0.441 nan 8.290 nan 0.000 0.510 327 G N 0.734 109.531 108.800 -0.006 0.000 2.527 327 G HA2 0.527 4.485 3.960 -0.004 0.000 0.248 327 G HA3 0.527 4.485 3.960 -0.004 0.000 0.248 327 G C -0.191 174.714 174.900 0.010 0.000 1.231 327 G CA 0.003 45.098 45.100 -0.009 0.000 0.838 327 G HN 0.659 nan 8.290 nan 0.000 0.570 328 K N -0.079 120.350 120.400 0.048 0.000 2.736 328 K HA 0.309 4.627 4.320 -0.004 0.000 0.290 328 K C -1.418 175.256 176.600 0.123 0.000 1.033 328 K CA -1.024 55.299 56.287 0.060 0.000 0.852 328 K CB 1.109 33.634 32.500 0.043 0.000 1.494 328 K HN 0.319 nan 8.250 nan 0.000 0.378 329 E N 1.413 121.690 120.200 0.129 0.000 2.318 329 E HA 0.405 4.752 4.350 -0.004 0.000 0.265 329 E C -0.570 176.075 176.600 0.075 0.000 1.069 329 E CA -0.553 55.956 56.400 0.182 0.000 0.893 329 E CB 1.261 31.080 29.700 0.199 0.000 1.076 329 E HN 0.436 nan 8.360 nan 0.000 0.414 330 R N -0.297 120.224 120.500 0.036 0.000 2.854 330 R HA 0.426 4.763 4.340 -0.004 0.000 0.271 330 R C 0.004 176.311 176.300 0.012 0.000 0.994 330 R CA -0.692 55.310 56.100 -0.164 0.000 0.945 330 R CB 1.542 31.398 30.300 -0.740 0.000 1.194 330 R HN 0.599 nan 8.270 nan 0.000 0.476 331 T N -2.106 112.436 114.554 -0.020 0.000 2.788 331 T HA 0.026 4.373 4.350 -0.004 0.000 0.280 331 T C 1.085 175.886 174.700 0.169 0.000 0.984 331 T CA -0.606 61.536 62.100 0.069 0.000 0.972 331 T CB 1.269 70.147 68.868 0.016 0.000 1.039 331 T HN 0.660 nan 8.240 nan 0.000 0.530 332 Q N 0.096 119.993 119.800 0.162 0.000 2.124 332 Q HA -0.151 4.187 4.340 -0.004 0.000 0.202 332 Q C 2.259 178.292 176.000 0.056 0.000 0.977 332 Q CA 1.453 57.386 55.803 0.215 0.000 0.850 332 Q CB -0.150 28.675 28.738 0.146 0.000 0.901 332 Q HN 0.793 nan 8.270 nan 0.000 0.429 333 K N 0.259 120.649 120.400 -0.016 0.000 2.097 333 K HA -0.182 4.136 4.320 -0.004 0.000 0.205 333 K C 1.652 178.165 176.600 -0.144 0.000 1.050 333 K CA 1.552 57.777 56.287 -0.103 0.000 0.938 333 K CB 0.072 32.532 32.500 -0.065 0.000 0.718 333 K HN 0.272 nan 8.250 nan 0.000 0.442 334 E N -0.447 119.684 120.200 -0.115 0.000 2.106 334 E HA -0.155 4.193 4.350 -0.004 0.000 0.192 334 E C 1.813 178.292 176.600 -0.201 0.000 0.984 334 E CA 1.208 57.504 56.400 -0.173 0.000 0.806 334 E CB -0.109 29.460 29.700 -0.217 0.000 0.750 334 E HN 0.309 nan 8.360 nan 0.000 0.458 335 F N 1.172 121.068 119.950 -0.090 0.000 2.186 335 F HA -0.140 4.385 4.527 -0.003 0.000 0.299 335 F C 2.493 178.038 175.800 -0.425 0.000 1.090 335 F CA 1.051 59.030 58.000 -0.036 0.000 1.307 335 F CB 0.094 39.218 39.000 0.207 0.000 1.019 335 F HN 0.015 nan 8.300 nan 0.000 0.489 336 E N 0.346 120.169 120.200 -0.629 0.000 2.106 336 E HA -0.218 4.129 4.350 -0.004 0.000 0.192 336 E C 1.435 177.737 176.600 -0.496 0.000 0.984 336 E CA 1.464 57.246 56.400 -1.029 0.000 0.806 336 E CB -0.018 29.087 29.700 -0.992 0.000 0.750 336 E HN 0.270 nan 8.360 nan 0.000 0.458 337 D N 0.236 120.450 120.400 -0.309 0.000 2.264 337 D HA -0.093 4.545 4.640 -0.004 0.000 0.208 337 D C 1.875 178.079 176.300 -0.161 0.000 0.966 337 D CA 0.475 54.358 54.000 -0.196 0.000 0.864 337 D CB 0.042 40.756 40.800 -0.142 0.000 0.933 337 D HN 0.252 nan 8.370 nan 0.000 0.499 338 L N 0.291 121.419 121.223 -0.160 0.000 2.044 338 L HA -0.056 4.282 4.340 -0.004 0.000 0.205 338 L C 2.427 179.228 176.870 -0.115 0.000 1.075 338 L CA 0.902 55.704 54.840 -0.064 0.000 0.747 338 L CB -0.338 41.775 42.059 0.089 0.000 0.903 338 L HN -0.011 nan 8.230 nan 0.000 0.435 339 A N -0.011 122.538 122.820 -0.451 0.000 1.883 339 A HA -0.213 4.105 4.320 -0.004 0.000 0.217 339 A C 2.306 179.838 177.584 -0.086 0.000 1.186 339 A CA 1.546 53.204 52.037 -0.631 0.000 0.624 339 A CB -0.343 17.937 19.000 -1.199 0.000 0.822 339 A HN 0.196 nan 8.150 nan 0.000 0.444 340 K N -0.693 119.623 120.400 -0.141 0.000 2.032 340 K HA -0.134 4.184 4.320 -0.004 0.000 0.209 340 K C 2.131 178.706 176.600 -0.043 0.000 1.048 340 K CA 1.443 57.693 56.287 -0.061 0.000 0.927 340 K CB -1.179 31.265 32.500 -0.094 0.000 0.712 340 K HN 0.488 nan 8.250 nan 0.000 0.441 341 G N 0.839 109.608 108.800 -0.053 0.000 2.448 341 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.219 341 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.219 341 G C 1.451 176.330 174.900 -0.035 0.000 1.127 341 G CA 0.981 46.053 45.100 -0.047 0.000 0.766 341 G HN 0.389 nan 8.290 nan 0.000 0.552 342 A N -0.667 122.176 122.820 0.039 0.000 2.251 342 A HA 0.493 4.810 4.320 -0.004 0.000 0.209 342 A C 1.974 179.437 177.584 -0.202 0.000 1.187 342 A CA 1.217 53.294 52.037 0.067 0.000 0.823 342 A CB -0.272 18.960 19.000 0.386 0.000 0.846 342 A HN 1.516 nan 8.150 nan 0.000 0.486 343 G N -1.853 106.814 108.800 -0.223 0.000 2.176 343 G HA2 -0.221 3.736 3.960 -0.004 0.000 0.232 343 G HA3 -0.221 3.736 3.960 -0.004 0.000 0.232 343 G C -0.013 174.644 174.900 -0.405 0.000 0.986 343 G CA -0.072 44.724 45.100 -0.507 0.000 0.643 343 G HN 0.307 nan 8.290 nan 0.000 0.522 344 F N 1.257 121.180 119.950 -0.045 0.000 2.484 344 F HA 0.476 5.001 4.527 -0.003 0.000 0.360 344 F C 1.711 177.556 175.800 0.074 0.000 1.101 344 F CA 0.142 58.228 58.000 0.143 0.000 1.251 344 F CB 1.017 40.126 39.000 0.182 0.000 1.132 344 F HN -0.031 nan 8.300 nan 0.000 0.570 345 Q N 1.858 121.812 119.800 0.256 0.000 2.187 345 Q HA 0.160 4.497 4.340 -0.004 0.000 0.199 345 Q C 1.034 177.132 176.000 0.165 0.000 0.957 345 Q CA 0.894 56.793 55.803 0.160 0.000 0.857 345 Q CB 0.008 28.825 28.738 0.132 0.000 0.929 345 Q HN 0.782 nan 8.270 nan 0.000 0.453 346 G N -1.180 107.753 108.800 0.223 0.000 2.569 346 G HA2 0.580 4.538 3.960 -0.004 0.000 0.300 346 G HA3 0.580 4.538 3.960 -0.004 0.000 0.300 346 G C -1.778 173.276 174.900 0.257 0.000 1.269 346 G CA -0.550 44.670 45.100 0.201 0.000 0.959 346 G HN 0.060 nan 8.290 nan 0.000 0.478 347 F N 0.499 120.481 119.950 0.053 0.000 2.581 347 F HA 0.779 5.304 4.527 -0.003 0.000 0.311 347 F C -0.884 174.962 175.800 0.077 0.000 1.113 347 F CA -1.039 56.985 58.000 0.040 0.000 0.935 347 F CB 2.637 41.608 39.000 -0.049 0.000 1.232 347 F HN 0.537 nan 8.300 nan 0.000 0.445 348 K N 4.352 124.314 120.400 -0.729 0.000 2.543 348 K HA 0.668 4.985 4.320 -0.004 0.000 0.255 348 K C -2.350 173.917 176.600 -0.556 0.000 0.934 348 K CA -0.551 55.437 56.287 -0.499 0.000 0.810 348 K CB 2.020 34.430 32.500 -0.150 0.000 1.315 348 K HN 0.430 nan 8.250 nan 0.000 0.433 349 V N 5.565 125.244 119.914 -0.391 0.000 2.370 349 V HA 0.438 4.556 4.120 -0.004 0.000 0.279 349 V C 0.306 176.349 176.094 -0.084 0.000 1.029 349 V CA -0.575 61.623 62.300 -0.171 0.000 0.870 349 V CB 0.956 32.746 31.823 -0.054 0.000 0.984 349 V HN 0.782 nan 8.190 nan 0.000 0.451 350 H N 2.156 121.182 119.070 -0.073 0.000 3.209 350 H HA 0.384 4.937 4.556 -0.005 0.000 0.225 350 H C 0.718 176.048 175.328 0.004 0.000 1.599 350 H CA -0.306 55.728 56.048 -0.023 0.000 1.691 350 H CB 1.100 30.857 29.762 -0.008 0.000 1.473 350 H HN 0.849 nan 8.280 nan 0.000 0.981 351 C N 1.601 120.978 119.300 0.127 0.000 2.835 351 C HA 0.114 4.572 4.460 -0.004 0.000 0.340 351 C C 0.659 175.550 174.990 -0.164 0.000 1.387 351 C CA -0.887 58.127 59.018 -0.008 0.000 2.196 351 C CB -0.708 27.024 27.740 -0.012 0.000 2.473 351 C HN 0.866 nan 8.230 nan 0.000 0.757 352 N N 0.416 118.923 118.700 -0.322 0.000 2.352 352 N HA 0.509 5.247 4.740 -0.004 0.000 0.291 352 N C -1.373 173.928 175.510 -0.348 0.000 1.040 352 N CA -0.203 52.494 53.050 -0.588 0.000 0.864 352 N CB 2.062 39.779 38.487 -1.283 0.000 1.440 352 N HN 1.163 nan 8.380 nan 0.000 0.483 353 A N 2.769 125.426 122.820 -0.271 0.000 2.273 353 A HA 0.565 4.883 4.320 -0.004 0.000 0.320 353 A C -0.084 177.454 177.584 -0.077 0.000 1.358 353 A CA -0.740 51.145 52.037 -0.254 0.000 0.910 353 A CB -0.572 18.296 19.000 -0.220 0.000 1.159 353 A HN 0.767 nan 8.150 nan 0.000 0.526 354 F N 1.922 121.827 119.950 -0.074 0.000 2.891 354 F HA -0.316 4.201 4.527 -0.017 0.000 0.272 354 F C 1.160 176.956 175.800 -0.008 0.000 1.004 354 F CA 0.778 58.749 58.000 -0.048 0.000 0.938 354 F CB -1.051 37.927 39.000 -0.037 0.000 0.939 354 F HN 0.928 nan 8.300 nan 0.000 0.833 355 N N -1.275 117.499 118.700 0.123 0.000 2.936 355 N HA -0.181 4.557 4.740 -0.004 0.000 0.236 355 N C -0.170 175.426 175.510 0.143 0.000 0.930 355 N CA 1.782 54.901 53.050 0.115 0.000 0.966 355 N CB -0.634 37.945 38.487 0.153 0.000 1.090 355 N HN 0.421 nan 8.380 nan 0.000 0.592 356 T N 0.900 115.506 114.554 0.087 0.000 2.749 356 T HA 0.399 4.747 4.350 -0.004 0.000 0.287 356 T C -0.365 174.295 174.700 -0.067 0.000 0.970 356 T CA -0.209 61.968 62.100 0.128 0.000 0.980 356 T CB 0.493 69.464 68.868 0.171 0.000 0.924 356 T HN 0.064 nan 8.240 nan 0.000 0.456 357 Y N 2.498 122.792 120.300 -0.009 0.000 2.320 357 Y HA 0.440 4.990 4.550 -0.000 0.000 0.324 357 Y C 0.483 176.274 175.900 -0.182 0.000 1.190 357 Y CA -1.341 56.714 58.100 -0.076 0.000 1.215 357 Y CB 0.778 39.204 38.460 -0.057 0.000 1.221 357 Y HN 0.381 nan 8.280 nan 0.000 0.486 358 I N 4.899 125.410 120.570 -0.100 0.000 2.307 358 I HA 0.303 4.471 4.170 -0.004 0.000 0.289 358 I C -0.275 175.696 176.117 -0.243 0.000 1.021 358 I CA -0.522 60.590 61.300 -0.313 0.000 1.224 358 I CB 0.245 37.872 38.000 -0.622 0.000 1.376 358 I HN 0.628 nan 8.210 nan 0.000 0.470 359 M N 5.374 124.801 119.600 -0.287 0.000 2.705 359 M HA 0.482 4.959 4.480 -0.004 0.000 0.311 359 M C -0.358 175.790 176.300 -0.254 0.000 1.214 359 M CA -0.615 54.542 55.300 -0.238 0.000 0.920 359 M CB 2.408 34.903 32.600 -0.175 0.000 1.687 359 M HN 0.342 nan 8.290 nan 0.000 0.481 360 E N 1.349 121.468 120.200 -0.134 0.000 2.241 360 E HA 0.382 4.730 4.350 -0.004 0.000 0.263 360 E C -1.714 175.027 176.600 0.233 0.000 0.882 360 E CA -0.474 55.908 56.400 -0.030 0.000 0.769 360 E CB 1.902 31.607 29.700 0.007 0.000 1.185 360 E HN 0.333 nan 8.360 nan 0.000 0.415 361 F N 3.359 123.218 119.950 -0.152 0.000 2.350 361 F HA 0.326 4.851 4.527 -0.003 0.000 0.365 361 F C 0.162 175.953 175.800 -0.014 0.000 1.122 361 F CA -0.890 56.983 58.000 -0.211 0.000 1.139 361 F CB 0.117 38.635 39.000 -0.804 0.000 1.220 361 F HN 0.240 nan 8.300 nan 0.000 0.499 362 L N 4.537 125.975 121.223 0.359 0.000 2.343 362 L HA 0.540 4.878 4.340 -0.004 0.000 0.275 362 L C -0.127 177.039 176.870 0.493 0.000 1.056 362 L CA -0.891 54.172 54.840 0.371 0.000 0.804 362 L CB 1.575 43.768 42.059 0.223 0.000 1.203 362 L HN 0.504 nan 8.230 nan 0.000 0.440 363 K N 1.800 122.421 120.400 0.368 0.000 2.471 363 K HA 0.484 4.802 4.320 -0.004 0.000 0.252 363 K C -0.470 176.199 176.600 0.114 0.000 0.938 363 K CA -0.877 55.552 56.287 0.237 0.000 0.796 363 K CB 2.072 34.612 32.500 0.067 0.000 1.161 363 K HN 0.653 nan 8.250 nan 0.000 0.425 364 K N 1.030 121.489 120.400 0.098 0.000 2.556 364 K HA 0.116 4.433 4.320 -0.004 0.000 0.201 364 K C 0.359 176.983 176.600 0.040 0.000 1.423 364 K CA -0.319 56.002 56.287 0.058 0.000 1.010 364 K CB 0.169 32.707 32.500 0.063 0.000 1.409 364 K HN 0.242 nan 8.250 nan 0.000 0.538 365 V N 0.000 119.948 119.914 0.056 0.000 2.409 365 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 365 V CA 0.000 62.327 62.300 0.044 0.000 1.235 365 V CB 0.000 31.855 31.823 0.054 0.000 1.184 365 V HN 0.000 nan 8.190 nan 0.000 0.556