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 1rit_1_D DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.604 177.584 0.033 0.000 1.274 1 A CA 0.000 52.056 52.037 0.032 0.000 0.836 1 A CB 0.000 19.020 19.000 0.033 0.000 0.831 2 E N 0.973 121.199 120.200 0.044 0.000 2.073 2 E HA 0.549 4.831 4.350 -0.113 0.000 0.269 2 E C -0.913 175.722 176.600 0.058 0.000 0.917 2 E CA -0.130 56.297 56.400 0.046 0.000 0.757 2 E CB 0.936 30.665 29.700 0.048 0.000 1.111 2 E HN 0.571 nan 8.360 nan 0.000 0.410 3 T N 2.776 117.360 114.554 0.049 0.000 2.823 3 T HA 0.400 4.682 4.350 -0.113 0.000 0.279 3 T C -0.596 174.148 174.700 0.073 0.000 0.998 3 T CA -0.546 61.585 62.100 0.052 0.000 0.994 3 T CB 1.494 70.374 68.868 0.020 0.000 0.960 3 T HN 0.170 nan 8.240 nan 0.000 0.448 4 V N 2.910 122.892 119.914 0.113 0.000 2.495 4 V HA 0.834 4.886 4.120 -0.113 0.000 0.298 4 V C -0.161 176.034 176.094 0.167 0.000 1.031 4 V CA -0.693 61.710 62.300 0.171 0.000 0.871 4 V CB 1.593 33.566 31.823 0.250 0.000 0.988 4 V HN 1.001 nan 8.190 nan 0.000 0.432 5 S N 5.207 120.981 115.700 0.124 0.000 2.533 5 S HA 0.909 5.312 4.470 -0.113 0.000 0.271 5 S C -1.166 173.432 174.600 -0.003 0.000 1.143 5 S CA -0.606 57.582 58.200 -0.021 0.000 0.891 5 S CB 1.855 64.988 63.200 -0.112 0.000 1.105 5 S HN 0.983 nan 8.310 nan 0.000 0.468 6 F N 0.556 120.316 119.950 -0.317 0.000 2.754 6 F HA 0.879 5.358 4.527 -0.080 0.000 0.320 6 F C -0.979 174.476 175.800 -0.574 0.000 1.156 6 F CA -0.958 56.740 58.000 -0.503 0.000 0.950 6 F CB 1.230 39.771 39.000 -0.766 0.000 1.388 6 F HN 0.730 nan 8.300 nan 0.000 0.485 7 N N -0.090 118.295 118.700 -0.524 0.000 2.554 7 N HA 0.521 5.194 4.740 -0.113 0.000 0.271 7 N C -2.393 172.834 175.510 -0.472 0.000 1.081 7 N CA -0.386 52.397 53.050 -0.446 0.000 0.994 7 N CB 1.357 39.696 38.487 -0.248 0.000 1.641 7 N HN 0.621 nan 8.380 nan 0.000 0.511 8 F N 1.821 121.809 119.950 0.063 0.000 2.507 8 F HA 0.508 4.952 4.527 -0.138 0.000 0.325 8 F C 1.106 176.810 175.800 -0.160 0.000 1.116 8 F CA -0.826 57.112 58.000 -0.104 0.000 0.930 8 F CB 1.885 40.729 39.000 -0.261 0.000 1.146 8 F HN 0.452 nan 8.300 nan 0.000 0.447 9 N N 0.676 119.369 118.700 -0.013 0.000 2.197 9 N HA 0.070 4.742 4.740 -0.113 0.000 0.201 9 N C -0.557 174.906 175.510 -0.077 0.000 1.148 9 N CA 0.270 53.311 53.050 -0.015 0.000 0.883 9 N CB 0.910 39.402 38.487 0.008 0.000 1.012 9 N HN 0.582 nan 8.380 nan 0.000 0.507 10 S N -0.520 115.034 115.700 -0.243 0.000 2.608 10 S HA 0.517 4.919 4.470 -0.113 0.000 0.285 10 S C -1.498 172.895 174.600 -0.346 0.000 1.108 10 S CA -0.862 57.215 58.200 -0.206 0.000 0.858 10 S CB 0.133 63.332 63.200 -0.001 0.000 1.077 10 S HN -0.059 nan 8.310 nan 0.000 0.450 11 F N 1.694 121.731 119.950 0.146 0.000 2.509 11 F HA 0.895 5.348 4.527 -0.124 0.000 0.334 11 F C 0.929 176.804 175.800 0.124 0.000 1.060 11 F CA -0.253 57.816 58.000 0.115 0.000 0.997 11 F CB 1.945 41.000 39.000 0.091 0.000 1.271 11 F HN 0.947 nan 8.300 nan 0.000 0.488 12 S N -1.460 114.445 115.700 0.343 0.000 2.564 12 S HA 0.381 4.783 4.470 -0.113 0.000 0.274 12 S C -0.060 174.668 174.600 0.213 0.000 1.124 12 S CA -0.864 57.462 58.200 0.209 0.000 0.869 12 S CB 1.792 65.079 63.200 0.145 0.000 1.105 12 S HN 0.679 nan 8.310 nan 0.000 0.472 13 E N 1.822 122.041 120.200 0.031 0.000 2.077 13 E HA -0.024 4.258 4.350 -0.113 0.000 0.193 13 E C 1.313 177.935 176.600 0.037 0.000 0.989 13 E CA 1.091 57.404 56.400 -0.144 0.000 0.800 13 E CB -0.393 29.173 29.700 -0.223 0.000 0.746 13 E HN 0.840 nan 8.360 nan 0.000 0.452 14 G N 1.648 110.484 108.800 0.060 0.000 3.574 14 G HA2 -0.014 3.878 3.960 -0.113 0.000 0.262 14 G HA3 -0.014 3.878 3.960 -0.113 0.000 0.262 14 G C -0.387 174.579 174.900 0.110 0.000 1.231 14 G CA -0.353 44.792 45.100 0.075 0.000 1.608 14 G HN 0.064 nan 8.290 nan 0.000 0.628 15 N N 0.670 119.474 118.700 0.175 0.000 2.569 15 N HA 0.270 4.942 4.740 -0.113 0.000 0.254 15 N C -1.434 174.142 175.510 0.109 0.000 1.004 15 N CA -1.917 51.223 53.050 0.150 0.000 0.904 15 N CB 2.223 40.823 38.487 0.188 0.000 1.165 15 N HN -0.074 nan 8.380 nan 0.000 0.513 16 P HA -0.095 nan 4.420 nan 0.000 0.234 16 P C 0.609 177.860 177.300 -0.081 0.000 1.162 16 P CA 0.619 63.716 63.100 -0.005 0.000 0.759 16 P CB 0.269 31.963 31.700 -0.009 0.000 0.813 17 A N -0.648 122.131 122.820 -0.069 0.000 2.218 17 A HA 0.208 4.461 4.320 -0.113 0.000 0.209 17 A C 1.141 178.567 177.584 -0.264 0.000 1.168 17 A CA 0.185 52.114 52.037 -0.180 0.000 0.804 17 A CB -0.376 18.637 19.000 0.022 0.000 0.834 17 A HN 0.193 nan 8.150 nan 0.000 0.482 18 I N 0.867 121.304 120.570 -0.222 0.000 2.466 18 I HA 0.243 4.345 4.170 -0.113 0.000 0.289 18 I C -1.182 174.621 176.117 -0.524 0.000 1.026 18 I CA -0.730 60.334 61.300 -0.392 0.000 1.078 18 I CB 1.885 39.577 38.000 -0.513 0.000 1.249 18 I HN 0.011 nan 8.210 nan 0.000 0.429 19 N N 6.172 124.589 118.700 -0.472 0.000 2.422 19 N HA 0.348 5.020 4.740 -0.113 0.000 0.266 19 N C -1.163 174.091 175.510 -0.426 0.000 1.007 19 N CA -0.219 52.627 53.050 -0.340 0.000 0.941 19 N CB 1.124 39.492 38.487 -0.198 0.000 1.115 19 N HN 0.313 nan 8.380 nan 0.000 0.492 20 F N 1.684 121.599 119.950 -0.058 0.000 2.334 20 F HA 0.254 4.719 4.527 -0.103 0.000 0.365 20 F C 0.863 176.633 175.800 -0.050 0.000 1.124 20 F CA -0.644 57.321 58.000 -0.057 0.000 1.166 20 F CB 0.626 39.593 39.000 -0.054 0.000 1.355 20 F HN 0.091 nan 8.300 nan 0.000 0.532 21 Q N 2.400 122.244 119.800 0.074 0.000 2.290 21 Q HA 0.645 4.917 4.340 -0.113 0.000 0.259 21 Q C 0.524 176.534 176.000 0.018 0.000 0.941 21 Q CA -0.540 55.282 55.803 0.032 0.000 0.912 21 Q CB 2.082 30.818 28.738 -0.004 0.000 1.244 21 Q HN 0.900 nan 8.270 nan 0.000 0.441 22 G N 2.309 111.111 108.800 0.004 0.000 2.627 22 G HA2 -0.223 3.669 3.960 -0.113 0.000 0.214 22 G HA3 -0.223 3.669 3.960 -0.113 0.000 0.214 22 G C -0.322 174.569 174.900 -0.014 0.000 1.331 22 G CA -0.609 44.480 45.100 -0.019 0.000 0.891 22 G HN 0.732 nan 8.290 nan 0.000 0.539 23 D N 0.219 120.598 120.400 -0.034 0.000 2.404 23 D HA 0.067 4.640 4.640 -0.113 0.000 0.256 23 D C 1.621 177.903 176.300 -0.029 0.000 1.189 23 D CA 0.911 54.889 54.000 -0.037 0.000 0.965 23 D CB -0.375 40.394 40.800 -0.051 0.000 0.901 23 D HN 0.477 nan 8.370 nan 0.000 0.517 24 V N 0.325 120.238 119.914 -0.002 0.000 3.032 24 V HA 0.140 4.193 4.120 -0.113 0.000 0.307 24 V C 0.880 176.954 176.094 -0.033 0.000 1.097 24 V CA 0.345 62.661 62.300 0.027 0.000 1.191 24 V CB 1.310 33.227 31.823 0.158 0.000 0.964 24 V HN 0.151 nan 8.190 nan 0.000 0.494 25 T N 2.555 117.087 114.554 -0.038 0.000 3.047 25 T HA 0.455 4.738 4.350 -0.113 0.000 0.340 25 T C -1.470 173.194 174.700 -0.060 0.000 1.421 25 T CA -0.442 61.602 62.100 -0.093 0.000 1.090 25 T CB 1.532 70.364 68.868 -0.060 0.000 1.292 25 T HN 0.402 nan 8.240 nan 0.000 0.480 26 V N 6.185 126.043 119.914 -0.094 0.000 2.328 26 V HA 0.441 4.493 4.120 -0.113 0.000 0.278 26 V C 0.684 176.788 176.094 0.015 0.000 1.021 26 V CA -0.769 61.528 62.300 -0.006 0.000 0.838 26 V CB 0.822 32.646 31.823 0.002 0.000 0.999 26 V HN 0.809 nan 8.190 nan 0.000 0.447 27 L N 3.423 124.674 121.223 0.046 0.000 2.473 27 L HA 0.109 4.381 4.340 -0.113 0.000 0.265 27 L C 1.937 178.838 176.870 0.051 0.000 1.243 27 L CA 0.191 55.057 54.840 0.043 0.000 0.822 27 L CB 0.435 42.526 42.059 0.054 0.000 1.101 27 L HN 0.810 nan 8.230 nan 0.000 0.507 28 S N -0.158 115.566 115.700 0.039 0.000 2.469 28 S HA -0.145 4.257 4.470 -0.113 0.000 0.238 28 S C 1.109 175.739 174.600 0.051 0.000 0.998 28 S CA 0.992 59.215 58.200 0.039 0.000 0.957 28 S CB -0.542 62.675 63.200 0.028 0.000 0.764 28 S HN 0.853 nan 8.310 nan 0.000 0.514 29 N N 0.999 119.736 118.700 0.062 0.000 2.276 29 N HA 0.203 4.875 4.740 -0.113 0.000 0.212 29 N C 1.115 176.682 175.510 0.095 0.000 1.127 29 N CA 0.558 53.648 53.050 0.068 0.000 0.834 29 N CB -0.207 38.318 38.487 0.063 0.000 1.014 29 N HN 0.532 nan 8.380 nan 0.000 0.491 30 G N 0.175 109.045 108.800 0.117 0.000 2.179 30 G HA2 -0.309 3.584 3.960 -0.113 0.000 0.260 30 G HA3 -0.309 3.584 3.960 -0.113 0.000 0.260 30 G C -0.263 174.810 174.900 0.288 0.000 0.977 30 G CA 0.099 45.302 45.100 0.171 0.000 0.641 30 G HN 0.577 nan 8.290 nan 0.000 0.533 31 N N -0.269 118.571 118.700 0.233 0.000 2.483 31 N HA 0.573 5.245 4.740 -0.113 0.000 0.269 31 N C -0.078 175.560 175.510 0.212 0.000 1.209 31 N CA -0.400 52.809 53.050 0.266 0.000 0.969 31 N CB 0.988 39.575 38.487 0.167 0.000 1.173 31 N HN 0.206 nan 8.380 nan 0.000 0.475 32 I N 1.144 121.797 120.570 0.138 0.000 2.359 32 I HA 0.105 4.207 4.170 -0.113 0.000 0.294 32 I C -0.037 176.096 176.117 0.027 0.000 0.987 32 I CA -0.365 60.950 61.300 0.025 0.000 1.225 32 I CB 1.557 39.448 38.000 -0.181 0.000 1.366 32 I HN 0.436 nan 8.210 nan 0.000 0.466 33 Q N 6.423 126.242 119.800 0.032 0.000 2.425 33 Q HA 0.345 4.617 4.340 -0.113 0.000 0.254 33 Q C 0.172 176.183 176.000 0.020 0.000 1.032 33 Q CA -0.474 55.351 55.803 0.037 0.000 0.798 33 Q CB 1.182 29.941 28.738 0.035 0.000 1.210 33 Q HN 0.758 nan 8.270 nan 0.000 0.491 34 L N 1.837 123.068 121.223 0.013 0.000 2.079 34 L HA -0.078 4.194 4.340 -0.113 0.000 0.210 34 L C 1.216 178.049 176.870 -0.062 0.000 1.081 34 L CA 1.384 56.206 54.840 -0.029 0.000 0.752 34 L CB -0.578 41.440 42.059 -0.068 0.000 0.896 34 L HN 0.661 nan 8.230 nan 0.000 0.433 35 T N -3.681 110.839 114.554 -0.056 0.000 2.942 35 T HA 0.293 4.575 4.350 -0.113 0.000 0.289 35 T C -0.281 174.399 174.700 -0.034 0.000 1.044 35 T CA -0.838 61.218 62.100 -0.074 0.000 1.023 35 T CB 2.291 71.082 68.868 -0.128 0.000 1.123 35 T HN -0.066 nan 8.240 nan 0.000 0.512 36 N N 1.112 119.780 118.700 -0.053 0.000 2.425 36 N HA 0.185 4.857 4.740 -0.113 0.000 0.268 36 N C 0.387 175.852 175.510 -0.075 0.000 0.991 36 N CA -0.674 52.345 53.050 -0.052 0.000 0.931 36 N CB 1.163 39.618 38.487 -0.053 0.000 1.130 36 N HN 0.425 nan 8.380 nan 0.000 0.493 37 L N 3.228 124.403 121.223 -0.081 0.000 2.456 37 L HA 0.050 4.322 4.340 -0.113 0.000 0.224 37 L C 1.490 178.241 176.870 -0.199 0.000 1.148 37 L CA 0.854 55.603 54.840 -0.150 0.000 0.825 37 L CB -0.760 41.228 42.059 -0.119 0.000 0.937 37 L HN 0.579 nan 8.230 nan 0.000 0.450 38 N N -1.066 117.564 118.700 -0.116 0.000 2.322 38 N HA 0.030 4.702 4.740 -0.113 0.000 0.181 38 N C 0.669 176.139 175.510 -0.067 0.000 1.088 38 N CA 0.162 53.161 53.050 -0.085 0.000 0.885 38 N CB 0.743 39.205 38.487 -0.042 0.000 1.013 38 N HN 0.323 nan 8.380 nan 0.000 0.472 39 K N 0.467 120.824 120.400 -0.070 0.000 2.107 39 K HA 0.227 4.479 4.320 -0.113 0.000 0.251 39 K C 1.043 177.609 176.600 -0.057 0.000 1.012 39 K CA -0.370 55.886 56.287 -0.052 0.000 0.920 39 K CB 1.803 34.273 32.500 -0.050 0.000 1.033 39 K HN -0.292 nan 8.250 nan 0.000 0.478 40 V N 1.223 121.116 119.914 -0.035 0.000 2.278 40 V HA -0.151 3.901 4.120 -0.113 0.000 0.238 40 V C 0.653 176.725 176.094 -0.037 0.000 1.039 40 V CA 1.421 63.706 62.300 -0.025 0.000 1.017 40 V CB -0.252 31.567 31.823 -0.008 0.000 0.657 40 V HN 0.723 nan 8.190 nan 0.000 0.462 41 N N 0.488 119.166 118.700 -0.037 0.000 2.839 41 N HA 0.157 4.829 4.740 -0.113 0.000 0.314 41 N C -0.207 175.267 175.510 -0.059 0.000 1.449 41 N CA -0.148 52.875 53.050 -0.045 0.000 1.050 41 N CB 0.546 39.012 38.487 -0.035 0.000 1.364 41 N HN 0.198 nan 8.380 nan 0.000 0.512 42 S N 0.963 116.621 115.700 -0.069 0.000 2.544 42 S HA 0.091 4.494 4.470 -0.113 0.000 0.290 42 S C -0.091 174.448 174.600 -0.103 0.000 1.276 42 S CA -0.038 58.114 58.200 -0.080 0.000 1.075 42 S CB 0.250 63.399 63.200 -0.085 0.000 0.849 42 S HN 0.078 nan 8.310 nan 0.000 0.494 43 V N 4.377 124.231 119.914 -0.100 0.000 2.686 43 V HA 0.768 4.820 4.120 -0.113 0.000 0.306 43 V C 0.541 176.571 176.094 -0.107 0.000 1.065 43 V CA -0.412 61.815 62.300 -0.123 0.000 0.894 43 V CB 1.928 33.681 31.823 -0.116 0.000 1.004 43 V HN 0.987 nan 8.190 nan 0.000 0.424 44 G N 3.987 112.713 108.800 -0.124 0.000 2.563 44 G HA2 0.876 4.769 3.960 -0.113 0.000 0.302 44 G HA3 0.876 4.769 3.960 -0.113 0.000 0.302 44 G C -1.256 173.598 174.900 -0.077 0.000 1.301 44 G CA -0.798 44.255 45.100 -0.080 0.000 0.965 44 G HN 0.589 nan 8.290 nan 0.000 0.480 45 R N -0.571 119.913 120.500 -0.028 0.000 2.680 45 R HA 0.676 4.948 4.340 -0.113 0.000 0.269 45 R C -2.151 174.151 176.300 0.003 0.000 1.026 45 R CA -0.872 55.229 56.100 0.002 0.000 0.889 45 R CB 2.484 32.781 30.300 -0.004 0.000 1.241 45 R HN 0.492 nan 8.270 nan 0.000 0.463 46 V N 3.571 123.471 119.914 -0.023 0.000 2.655 46 V HA 0.494 4.546 4.120 -0.113 0.000 0.301 46 V C -1.327 174.636 176.094 -0.219 0.000 1.082 46 V CA -0.575 61.619 62.300 -0.176 0.000 0.899 46 V CB 1.935 33.621 31.823 -0.228 0.000 1.014 46 V HN 0.547 nan 8.190 nan 0.000 0.429 47 L N 5.305 126.385 121.223 -0.238 0.000 2.333 47 L HA 0.558 4.830 4.340 -0.113 0.000 0.269 47 L C -0.968 175.837 176.870 -0.108 0.000 1.010 47 L CA -1.034 53.679 54.840 -0.212 0.000 0.818 47 L CB 2.020 43.960 42.059 -0.199 0.000 1.306 47 L HN 0.681 nan 8.230 nan 0.000 0.430 48 Y N 1.387 121.610 120.300 -0.128 0.000 2.436 48 Y HA 0.203 4.721 4.550 -0.053 0.000 0.336 48 Y C 0.997 176.769 175.900 -0.213 0.000 1.049 48 Y CA -0.047 57.943 58.100 -0.184 0.000 1.294 48 Y CB 1.280 39.539 38.460 -0.335 0.000 1.179 48 Y HN 0.744 nan 8.280 nan 0.000 0.520 49 A N 7.026 129.489 122.820 -0.595 0.000 1.863 49 A HA -0.263 3.989 4.320 -0.113 0.000 0.218 49 A C 1.458 178.765 177.584 -0.461 0.000 1.233 49 A CA 1.743 53.487 52.037 -0.488 0.000 0.655 49 A CB -0.797 17.928 19.000 -0.459 0.000 0.839 49 A HN 0.830 nan 8.150 nan 0.000 0.454 50 M N 0.751 119.949 119.600 -0.671 0.000 2.239 50 M HA 0.207 4.620 4.480 -0.113 0.000 0.348 50 M C -2.504 173.708 176.300 -0.146 0.000 1.239 50 M CA -1.708 53.382 55.300 -0.350 0.000 1.114 50 M CB 0.575 33.000 32.600 -0.293 0.000 1.641 50 M HN 0.026 nan 8.290 nan 0.000 0.453 51 P HA 0.216 nan 4.420 nan 0.000 0.275 51 P C -1.416 175.892 177.300 0.012 0.000 1.228 51 P CA -0.453 62.618 63.100 -0.049 0.000 0.786 51 P CB 0.881 32.533 31.700 -0.080 0.000 0.927 52 V N 3.291 123.229 119.914 0.040 0.000 2.540 52 V HA 0.374 4.426 4.120 -0.113 0.000 0.302 52 V C 0.444 176.562 176.094 0.041 0.000 1.035 52 V CA -0.721 61.639 62.300 0.099 0.000 0.873 52 V CB 1.650 33.617 31.823 0.239 0.000 0.992 52 V HN 0.431 nan 8.190 nan 0.000 0.428 53 R N 4.328 124.843 120.500 0.025 0.000 2.325 53 R HA 0.289 4.562 4.340 -0.113 0.000 0.323 53 R C 1.116 177.431 176.300 0.025 0.000 1.177 53 R CA -0.183 55.890 56.100 -0.045 0.000 1.018 53 R CB 0.231 30.497 30.300 -0.056 0.000 1.070 53 R HN 0.893 nan 8.270 nan 0.000 0.495 54 I N 2.076 122.663 120.570 0.028 0.000 2.761 54 I HA 0.170 4.272 4.170 -0.113 0.000 0.261 54 I C 0.036 176.332 176.117 0.299 0.000 1.198 54 I CA -0.077 61.330 61.300 0.180 0.000 1.482 54 I CB -0.011 38.109 38.000 0.200 0.000 1.100 54 I HN 0.353 nan 8.210 nan 0.000 0.445 55 W N 0.640 121.983 121.300 0.072 0.000 3.425 55 W HA 0.588 5.186 4.660 -0.103 0.000 0.318 55 W C -1.352 175.200 176.519 0.054 0.000 1.201 55 W CA -1.259 56.129 57.345 0.072 0.000 1.212 55 W CB 0.492 29.994 29.460 0.070 0.000 1.355 55 W HN -0.226 nan 8.180 nan 0.000 0.515 56 S N 1.592 117.479 115.700 0.312 0.000 2.513 56 S HA 0.237 4.640 4.470 -0.113 0.000 0.276 56 S C 1.257 176.046 174.600 0.314 0.000 1.254 56 S CA 0.434 58.739 58.200 0.176 0.000 1.053 56 S CB 1.234 64.516 63.200 0.136 0.000 0.958 56 S HN 0.483 nan 8.310 nan 0.000 0.491 57 S N 5.365 121.165 115.700 0.167 0.000 2.355 57 S HA -0.057 4.346 4.470 -0.113 0.000 0.222 57 S C 2.163 176.869 174.600 0.178 0.000 1.031 57 S CA 0.784 59.132 58.200 0.247 0.000 0.993 57 S CB -1.078 62.184 63.200 0.103 0.000 0.859 57 S HN 0.911 nan 8.310 nan 0.000 0.453 58 A N 2.201 125.086 122.820 0.109 0.000 1.892 58 A HA 0.032 4.284 4.320 -0.113 0.000 0.218 58 A C 1.702 179.340 177.584 0.090 0.000 1.188 58 A CA 1.743 53.829 52.037 0.082 0.000 0.631 58 A CB -1.405 17.629 19.000 0.057 0.000 0.822 58 A HN 0.763 nan 8.150 nan 0.000 0.447 59 T N -3.682 110.935 114.554 0.106 0.000 2.779 59 T HA 0.536 4.818 4.350 -0.113 0.000 0.280 59 T C 0.634 175.415 174.700 0.135 0.000 0.987 59 T CA 0.010 62.170 62.100 0.100 0.000 0.966 59 T CB 1.563 70.483 68.868 0.087 0.000 0.933 59 T HN 0.578 nan 8.240 nan 0.000 0.442 60 G N 2.813 111.676 108.800 0.104 0.000 3.286 60 G HA2 0.042 3.934 3.960 -0.113 0.000 0.213 60 G HA3 0.042 3.934 3.960 -0.113 0.000 0.213 60 G C 0.173 175.139 174.900 0.109 0.000 1.274 60 G CA -0.495 44.662 45.100 0.095 0.000 1.218 60 G HN 0.832 nan 8.290 nan 0.000 0.504 61 N N -0.993 117.799 118.700 0.153 0.000 2.524 61 N HA 0.488 5.160 4.740 -0.113 0.000 0.283 61 N C -0.665 174.989 175.510 0.240 0.000 1.142 61 N CA -0.569 52.578 53.050 0.162 0.000 0.984 61 N CB 1.962 40.532 38.487 0.139 0.000 1.155 61 N HN -0.076 nan 8.380 nan 0.000 0.467 62 V N 0.570 120.624 119.914 0.234 0.000 2.962 62 V HA 0.650 4.702 4.120 -0.113 0.000 0.313 62 V C -0.136 176.140 176.094 0.304 0.000 1.099 62 V CA -0.988 61.502 62.300 0.317 0.000 0.971 62 V CB 1.728 33.745 31.823 0.323 0.000 1.028 62 V HN 0.764 nan 8.190 nan 0.000 0.430 63 A N 1.753 124.782 122.820 0.348 0.000 2.286 63 A HA 0.777 5.029 4.320 -0.113 0.000 0.286 63 A C 0.208 178.067 177.584 0.458 0.000 1.097 63 A CA -0.234 52.004 52.037 0.335 0.000 0.821 63 A CB 0.615 19.800 19.000 0.307 0.000 1.076 63 A HN 0.781 nan 8.150 nan 0.000 0.490 64 S N -0.251 115.653 115.700 0.340 0.000 2.549 64 S HA 0.785 5.187 4.470 -0.113 0.000 0.297 64 S C -0.825 173.974 174.600 0.332 0.000 1.115 64 S CA -0.259 58.128 58.200 0.311 0.000 1.059 64 S CB 0.797 64.062 63.200 0.108 0.000 1.046 64 S HN 0.857 nan 8.310 nan 0.000 0.506 65 F N 0.761 120.774 119.950 0.106 0.000 2.628 65 F HA 0.812 5.277 4.527 -0.105 0.000 0.309 65 F C -1.785 173.930 175.800 -0.142 0.000 1.108 65 F CA -1.321 56.598 58.000 -0.134 0.000 0.971 65 F CB 0.862 39.745 39.000 -0.195 0.000 1.279 65 F HN 0.398 nan 8.300 nan 0.000 0.441 66 L N 2.684 123.770 121.223 -0.227 0.000 2.362 66 L HA 0.875 5.147 4.340 -0.113 0.000 0.275 66 L C -0.768 175.978 176.870 -0.208 0.000 0.998 66 L CA 0.062 54.773 54.840 -0.215 0.000 0.820 66 L CB 2.050 43.995 42.059 -0.190 0.000 1.270 66 L HN 1.041 nan 8.230 nan 0.000 0.415 67 T N 2.432 116.972 114.554 -0.023 0.000 2.932 67 T HA 0.792 5.074 4.350 -0.113 0.000 0.318 67 T C -1.604 173.197 174.700 0.168 0.000 1.265 67 T CA 0.040 62.211 62.100 0.119 0.000 1.036 67 T CB 1.142 70.299 68.868 0.481 0.000 1.209 67 T HN 0.948 nan 8.240 nan 0.000 0.484 68 S N 2.981 118.828 115.700 0.246 0.000 2.536 68 S HA 0.894 5.296 4.470 -0.113 0.000 0.271 68 S C -1.194 173.625 174.600 0.364 0.000 1.134 68 S CA -0.864 57.410 58.200 0.123 0.000 0.897 68 S CB 1.210 64.403 63.200 -0.013 0.000 1.094 68 S HN 1.010 nan 8.310 nan 0.000 0.473 69 F N -0.686 119.383 119.950 0.198 0.000 2.662 69 F HA 0.912 5.372 4.527 -0.112 0.000 0.312 69 F C -0.679 175.153 175.800 0.053 0.000 1.113 69 F CA -0.751 57.384 58.000 0.225 0.000 0.951 69 F CB 1.336 40.498 39.000 0.270 0.000 1.344 69 F HN 0.811 nan 8.300 nan 0.000 0.462 70 S N 1.262 117.110 115.700 0.247 0.000 2.538 70 S HA 0.878 5.281 4.470 -0.113 0.000 0.288 70 S C -1.232 173.432 174.600 0.105 0.000 1.108 70 S CA -0.583 57.617 58.200 -0.000 0.000 0.971 70 S CB 1.584 64.756 63.200 -0.046 0.000 1.041 70 S HN 1.126 nan 8.310 nan 0.000 0.483 71 F N -0.289 119.648 119.950 -0.021 0.000 2.691 71 F HA 0.894 5.352 4.527 -0.115 0.000 0.334 71 F C -0.548 175.243 175.800 -0.015 0.000 1.107 71 F CA -1.075 56.903 58.000 -0.036 0.000 0.991 71 F CB 1.265 40.208 39.000 -0.095 0.000 1.400 71 F HN 0.741 nan 8.300 nan 0.000 0.503 72 E N 1.516 121.901 120.200 0.309 0.000 2.291 72 E HA 0.455 4.737 4.350 -0.113 0.000 0.276 72 E C -1.916 174.802 176.600 0.196 0.000 0.896 72 E CA -0.764 55.747 56.400 0.185 0.000 0.774 72 E CB 1.812 31.562 29.700 0.083 0.000 1.227 72 E HN 0.786 nan 8.360 nan 0.000 0.413 73 M N 3.381 123.084 119.600 0.172 0.000 2.456 73 M HA 0.478 4.890 4.480 -0.113 0.000 0.324 73 M C -0.597 175.705 176.300 0.004 0.000 1.124 73 M CA -0.703 54.615 55.300 0.030 0.000 0.959 73 M CB 2.225 34.844 32.600 0.031 0.000 1.692 73 M HN 0.285 nan 8.290 nan 0.000 0.444 74 K N 0.963 121.338 120.400 -0.041 0.000 2.477 74 K HA 0.381 4.634 4.320 -0.113 0.000 0.255 74 K C -1.631 174.959 176.600 -0.017 0.000 0.952 74 K CA -0.775 55.504 56.287 -0.014 0.000 0.826 74 K CB 1.968 34.469 32.500 0.002 0.000 1.331 74 K HN 0.538 nan 8.250 nan 0.000 0.437 75 D N 3.143 123.546 120.400 0.006 0.000 2.256 75 D HA 0.259 4.832 4.640 -0.113 0.000 0.250 75 D C -0.038 176.287 176.300 0.043 0.000 1.093 75 D CA -0.125 53.891 54.000 0.027 0.000 0.882 75 D CB 0.869 41.690 40.800 0.033 0.000 1.185 75 D HN 0.425 nan 8.370 nan 0.000 0.437 76 I N -1.982 118.631 120.570 0.072 0.000 2.412 76 I HA 0.406 4.508 4.170 -0.113 0.000 0.296 76 I C 0.341 176.549 176.117 0.152 0.000 0.987 76 I CA -1.104 60.256 61.300 0.099 0.000 1.180 76 I CB 1.686 39.738 38.000 0.087 0.000 1.340 76 I HN -0.063 nan 8.210 nan 0.000 0.455 77 K N 4.190 124.664 120.400 0.124 0.000 2.485 77 K HA -0.051 4.201 4.320 -0.113 0.000 0.277 77 K C -0.063 176.597 176.600 0.099 0.000 0.990 77 K CA 0.656 56.999 56.287 0.094 0.000 0.994 77 K CB 0.246 32.781 32.500 0.058 0.000 0.906 77 K HN 0.882 nan 8.250 nan 0.000 0.488 78 D N 0.632 121.021 120.400 -0.017 0.000 3.076 78 D HA -0.232 4.340 4.640 -0.113 0.000 0.218 78 D C -1.172 174.878 176.300 -0.417 0.000 1.156 78 D CA 1.332 55.209 54.000 -0.206 0.000 0.921 78 D CB -1.270 39.349 40.800 -0.302 0.000 1.113 78 D HN 0.384 nan 8.370 nan 0.000 0.418 79 Y N -0.133 120.179 120.300 0.020 0.000 2.504 79 Y HA 0.338 4.820 4.550 -0.112 0.000 0.344 79 Y C 0.187 176.106 175.900 0.032 0.000 1.023 79 Y CA -1.170 56.943 58.100 0.022 0.000 1.020 79 Y CB 1.342 39.814 38.460 0.020 0.000 1.282 79 Y HN -0.363 nan 8.280 nan 0.000 0.454 80 D N 4.686 125.200 120.400 0.190 0.000 2.417 80 D HA 0.145 4.717 4.640 -0.113 0.000 0.250 80 D C -2.521 173.872 176.300 0.155 0.000 1.166 80 D CA -1.134 52.959 54.000 0.155 0.000 0.881 80 D CB 0.746 41.635 40.800 0.149 0.000 1.164 80 D HN 0.096 nan 8.370 nan 0.000 0.467 81 P HA 0.236 nan 4.420 nan 0.000 0.267 81 P C -1.159 176.233 177.300 0.153 0.000 1.328 81 P CA 0.217 63.385 63.100 0.113 0.000 0.990 81 P CB 0.528 32.278 31.700 0.082 0.000 1.168 82 A N 3.012 125.920 122.820 0.146 0.000 2.599 82 A HA 0.461 4.713 4.320 -0.113 0.000 0.290 82 A C -0.205 177.522 177.584 0.240 0.000 1.101 82 A CA -0.445 51.702 52.037 0.183 0.000 0.674 82 A CB 0.901 19.956 19.000 0.092 0.000 1.277 82 A HN 0.262 nan 8.150 nan 0.000 0.419 83 D N -0.825 119.730 120.400 0.257 0.000 2.417 83 D HA 0.442 5.014 4.640 -0.113 0.000 0.207 83 D C 0.698 177.150 176.300 0.254 0.000 1.075 83 D CA 1.597 55.722 54.000 0.208 0.000 0.851 83 D CB 0.829 41.692 40.800 0.106 0.000 0.976 83 D HN 1.297 nan 8.370 nan 0.000 0.505 84 G N -0.181 108.843 108.800 0.373 0.000 2.347 84 G HA2 0.051 3.943 3.960 -0.113 0.000 0.341 84 G HA3 0.051 3.943 3.960 -0.113 0.000 0.341 84 G C -1.494 173.543 174.900 0.228 0.000 1.287 84 G CA -0.966 44.309 45.100 0.292 0.000 0.984 84 G HN 0.037 nan 8.290 nan 0.000 0.526 85 I N 0.105 120.763 120.570 0.148 0.000 2.785 85 I HA 0.779 4.882 4.170 -0.113 0.000 0.302 85 I C -0.352 175.834 176.117 0.116 0.000 1.069 85 I CA -1.076 60.260 61.300 0.060 0.000 1.045 85 I CB 2.349 40.278 38.000 -0.118 0.000 1.236 85 I HN 0.692 nan 8.210 nan 0.000 0.429 86 I N 3.687 124.328 120.570 0.118 0.000 2.656 86 I HA 0.384 4.487 4.170 -0.113 0.000 0.292 86 I C -1.785 174.543 176.117 0.352 0.000 1.144 86 I CA -0.633 60.771 61.300 0.173 0.000 1.038 86 I CB 2.315 40.306 38.000 -0.015 0.000 1.244 86 I HN 0.487 nan 8.210 nan 0.000 0.420 87 F N 9.601 129.716 119.950 0.277 0.000 2.371 87 F HA 0.572 5.029 4.527 -0.117 0.000 0.363 87 F C -1.140 174.789 175.800 0.215 0.000 1.122 87 F CA -0.787 57.340 58.000 0.212 0.000 1.129 87 F CB 0.586 39.771 39.000 0.309 0.000 1.173 87 F HN 0.302 nan 8.300 nan 0.000 0.489 88 F N 5.555 125.150 119.950 -0.592 0.000 2.598 88 F HA 0.839 5.305 4.527 -0.103 0.000 0.327 88 F C -1.573 173.844 175.800 -0.640 0.000 1.057 88 F CA -2.278 55.428 58.000 -0.490 0.000 0.957 88 F CB 0.953 39.728 39.000 -0.375 0.000 1.278 88 F HN 0.195 nan 8.300 nan 0.000 0.484 89 I N 2.084 122.399 120.570 -0.424 0.000 2.447 89 I HA 0.744 4.846 4.170 -0.113 0.000 0.287 89 I C -0.618 175.313 176.117 -0.310 0.000 1.023 89 I CA -0.876 59.994 61.300 -0.716 0.000 1.083 89 I CB 1.514 39.099 38.000 -0.693 0.000 1.245 89 I HN 0.998 nan 8.210 nan 0.000 0.434 90 A N 7.011 129.612 122.820 -0.366 0.000 2.556 90 A HA 0.876 5.128 4.320 -0.113 0.000 0.294 90 A C -2.929 174.510 177.584 -0.241 0.000 1.091 90 A CA -1.786 50.159 52.037 -0.155 0.000 0.704 90 A CB 1.678 20.746 19.000 0.112 0.000 1.300 90 A HN 0.359 nan 8.150 nan 0.000 0.406 91 P HA 0.041 nan 4.420 nan 0.000 0.265 91 P C 0.610 177.820 177.300 -0.150 0.000 1.187 91 P CA 0.361 63.336 63.100 -0.209 0.000 0.766 91 P CB 0.433 32.003 31.700 -0.216 0.000 0.820 92 E N 1.862 121.977 120.200 -0.141 0.000 2.333 92 E HA -0.254 4.028 4.350 -0.113 0.000 0.200 92 E C 0.160 176.705 176.600 -0.091 0.000 1.010 92 E CA 1.421 57.749 56.400 -0.121 0.000 0.841 92 E CB -0.608 29.025 29.700 -0.112 0.000 0.757 92 E HN 0.468 nan 8.360 nan 0.000 0.508 93 D N 0.514 120.870 120.400 -0.072 0.000 2.525 93 D HA 0.024 4.596 4.640 -0.113 0.000 0.229 93 D C -0.078 176.200 176.300 -0.037 0.000 1.202 93 D CA -0.360 53.610 54.000 -0.051 0.000 0.828 93 D CB 0.289 41.066 40.800 -0.038 0.000 1.008 93 D HN -0.054 nan 8.370 nan 0.000 0.493 94 T N 0.325 114.856 114.554 -0.039 0.000 2.930 94 T HA 0.171 4.453 4.350 -0.113 0.000 0.306 94 T C -0.313 174.381 174.700 -0.011 0.000 1.045 94 T CA 0.102 62.195 62.100 -0.011 0.000 1.134 94 T CB 0.552 69.436 68.868 0.026 0.000 0.961 94 T HN 0.061 nan 8.240 nan 0.000 0.545 95 Q N 2.657 122.446 119.800 -0.018 0.000 2.683 95 Q HA 0.463 4.735 4.340 -0.113 0.000 0.302 95 Q C -0.352 175.613 176.000 -0.059 0.000 1.042 95 Q CA -0.829 54.955 55.803 -0.031 0.000 0.773 95 Q CB 1.627 30.349 28.738 -0.027 0.000 1.508 95 Q HN 0.696 nan 8.270 nan 0.000 0.459 96 I N 2.925 123.455 120.570 -0.066 0.000 2.452 96 I HA 0.114 4.216 4.170 -0.113 0.000 0.287 96 I C -1.872 174.202 176.117 -0.071 0.000 1.079 96 I CA -1.505 59.739 61.300 -0.092 0.000 1.387 96 I CB 0.283 38.232 38.000 -0.084 0.000 1.404 96 I HN 0.161 nan 8.210 nan 0.000 0.522 97 P HA -0.094 nan 4.420 nan 0.000 0.259 97 P C -0.260 177.018 177.300 -0.037 0.000 1.155 97 P CA 0.014 63.085 63.100 -0.050 0.000 0.759 97 P CB 0.361 32.028 31.700 -0.055 0.000 0.753 98 A N 4.417 127.223 122.820 -0.024 0.000 2.591 98 A HA 0.335 4.588 4.320 -0.113 0.000 0.244 98 A C 1.481 179.055 177.584 -0.018 0.000 1.031 98 A CA 0.552 52.578 52.037 -0.019 0.000 0.767 98 A CB -1.132 17.861 19.000 -0.011 0.000 0.942 98 A HN 0.984 nan 8.150 nan 0.000 0.514 99 G N 2.413 111.201 108.800 -0.019 0.000 2.372 99 G HA2 -0.111 3.781 3.960 -0.113 0.000 0.297 99 G HA3 -0.111 3.781 3.960 -0.113 0.000 0.297 99 G C 0.369 175.258 174.900 -0.019 0.000 1.005 99 G CA 0.653 45.743 45.100 -0.017 0.000 1.173 99 G HN 1.781 nan 8.290 nan 0.000 0.511 100 S N -0.710 114.972 115.700 -0.030 0.000 2.549 100 S HA 0.420 4.822 4.470 -0.113 0.000 0.279 100 S C 1.924 176.507 174.600 -0.028 0.000 1.321 100 S CA -0.173 58.006 58.200 -0.035 0.000 1.054 100 S CB 0.188 63.351 63.200 -0.062 0.000 0.899 100 S HN 0.936 nan 8.310 nan 0.000 0.497 101 I N 2.750 123.312 120.570 -0.014 0.000 3.564 101 I HA 0.326 4.428 4.170 -0.113 0.000 0.294 101 I C 1.345 177.450 176.117 -0.019 0.000 1.289 101 I CA 0.075 61.370 61.300 -0.008 0.000 1.325 101 I CB -1.459 36.550 38.000 0.014 0.000 1.039 101 I HN 0.840 nan 8.210 nan 0.000 0.474 102 G N 1.826 110.604 108.800 -0.037 0.000 2.561 102 G HA2 -0.227 3.665 3.960 -0.113 0.000 0.289 102 G HA3 -0.227 3.665 3.960 -0.113 0.000 0.289 102 G C 0.755 175.637 174.900 -0.030 0.000 1.169 102 G CA 0.502 45.568 45.100 -0.056 0.000 0.980 102 G HN 1.163 nan 8.290 nan 0.000 0.550 103 G N -0.574 108.205 108.800 -0.035 0.000 2.684 103 G HA2 0.040 3.933 3.960 -0.113 0.000 0.342 103 G HA3 0.040 3.933 3.960 -0.113 0.000 0.342 103 G C 2.194 177.126 174.900 0.053 0.000 1.316 103 G CA 2.710 47.802 45.100 -0.013 0.000 0.994 103 G HN 2.494 nan 8.290 nan 0.000 0.541 104 G N -0.662 108.228 108.800 0.151 0.000 2.499 104 G HA2 -0.028 3.865 3.960 -0.113 0.000 0.221 104 G HA3 -0.028 3.865 3.960 -0.113 0.000 0.221 104 G C 1.927 176.964 174.900 0.228 0.000 1.109 104 G CA 2.583 47.892 45.100 0.350 0.000 0.749 104 G HN 1.884 nan 8.290 nan 0.000 0.568 105 T N -1.269 113.348 114.554 0.104 0.000 3.085 105 T HA 0.149 4.432 4.350 -0.113 0.000 0.263 105 T C 1.642 176.247 174.700 -0.158 0.000 1.127 105 T CA 0.591 62.640 62.100 -0.085 0.000 1.103 105 T CB -0.284 68.557 68.868 -0.045 0.000 0.921 105 T HN 0.492 nan 8.240 nan 0.000 0.510 106 L N 0.262 121.416 121.223 -0.116 0.000 4.312 106 L HA -0.257 4.015 4.340 -0.113 0.000 0.427 106 L C 1.437 178.143 176.870 -0.274 0.000 1.149 106 L CA 0.517 55.253 54.840 -0.174 0.000 0.978 106 L CB -2.352 39.601 42.059 -0.176 0.000 1.963 106 L HN 0.697 nan 8.230 nan 0.000 0.970 107 G N -0.594 108.059 108.800 -0.246 0.000 2.153 107 G HA2 -0.244 3.649 3.960 -0.113 0.000 0.252 107 G HA3 -0.244 3.649 3.960 -0.113 0.000 0.252 107 G C 0.419 175.072 174.900 -0.411 0.000 0.994 107 G CA 0.681 45.612 45.100 -0.282 0.000 0.698 107 G HN 1.217 nan 8.290 nan 0.000 0.521 108 V N -2.945 116.677 119.914 -0.487 0.000 3.261 108 V HA 0.757 4.809 4.120 -0.113 0.000 0.330 108 V C 0.271 176.145 176.094 -0.366 0.000 1.461 108 V CA 0.886 62.792 62.300 -0.656 0.000 1.127 108 V CB 0.140 31.170 31.823 -1.322 0.000 1.044 108 V HN 1.664 nan 8.190 nan 0.000 0.499 109 S N -0.178 115.405 115.700 -0.195 0.000 2.579 109 S HA 0.700 5.102 4.470 -0.113 0.000 0.272 109 S C -0.835 173.741 174.600 -0.038 0.000 1.141 109 S CA -0.159 58.016 58.200 -0.043 0.000 0.843 109 S CB 2.189 65.368 63.200 -0.034 0.000 1.122 109 S HN 0.529 nan 8.310 nan 0.000 0.468 110 D N 0.750 121.152 120.400 0.005 0.000 2.398 110 D HA 0.333 4.905 4.640 -0.113 0.000 0.264 110 D C 1.187 177.522 176.300 0.058 0.000 1.263 110 D CA -0.260 53.752 54.000 0.020 0.000 1.037 110 D CB -0.694 40.122 40.800 0.027 0.000 1.101 110 D HN 0.429 nan 8.370 nan 0.000 0.551 111 T N -1.110 113.490 114.554 0.077 0.000 2.803 111 T HA -0.136 4.146 4.350 -0.113 0.000 0.269 111 T C 1.345 176.175 174.700 0.216 0.000 1.052 111 T CA 1.211 63.389 62.100 0.130 0.000 1.136 111 T CB -0.230 68.685 68.868 0.079 0.000 0.864 111 T HN 0.362 nan 8.240 nan 0.000 0.467 112 K N 0.416 120.914 120.400 0.163 0.000 2.525 112 K HA 0.220 4.472 4.320 -0.113 0.000 0.192 112 K C 1.366 178.121 176.600 0.258 0.000 1.029 112 K CA 0.382 56.789 56.287 0.201 0.000 1.029 112 K CB 0.157 32.720 32.500 0.105 0.000 0.814 112 K HN 0.402 nan 8.250 nan 0.000 0.503 113 G N 1.090 109.968 108.800 0.129 0.000 2.149 113 G HA2 -0.263 3.629 3.960 -0.113 0.000 0.235 113 G HA3 -0.263 3.629 3.960 -0.113 0.000 0.235 113 G C -0.040 174.812 174.900 -0.081 0.000 1.018 113 G CA 0.153 45.123 45.100 -0.217 0.000 0.728 113 G HN 0.465 nan 8.290 nan 0.000 0.508 114 A N -1.085 121.738 122.820 0.004 0.000 2.330 114 A HA 1.137 5.389 4.320 -0.113 0.000 0.329 114 A C 0.656 178.283 177.584 0.070 0.000 1.135 114 A CA 0.162 52.206 52.037 0.012 0.000 0.817 114 A CB 1.971 20.969 19.000 -0.003 0.000 1.269 114 A HN 2.126 nan 8.150 nan 0.000 0.469 115 G N -0.991 107.851 108.800 0.071 0.000 2.340 115 G HA2 0.435 4.327 3.960 -0.113 0.000 0.299 115 G HA3 0.435 4.327 3.960 -0.113 0.000 0.299 115 G C -1.635 173.347 174.900 0.137 0.000 1.291 115 G CA -0.666 44.535 45.100 0.169 0.000 0.841 115 G HN 0.998 nan 8.290 nan 0.000 0.500 116 H N -0.089 119.059 119.070 0.130 0.000 2.691 116 H HA 0.622 5.113 4.556 -0.109 0.000 0.281 116 H C -0.740 174.695 175.328 0.178 0.000 1.121 116 H CA -0.819 55.257 56.048 0.047 0.000 1.254 116 H CB 0.246 30.032 29.762 0.039 0.000 1.390 116 H HN 0.635 nan 8.280 nan 0.000 0.491 117 F N 1.619 121.639 119.950 0.116 0.000 2.829 117 F HA 0.423 4.881 4.527 -0.115 0.000 0.319 117 F C -2.533 173.276 175.800 0.016 0.000 1.153 117 F CA -1.127 56.881 58.000 0.014 0.000 0.912 117 F CB 0.544 39.551 39.000 0.011 0.000 1.292 117 F HN -0.002 nan 8.300 nan 0.000 0.447 118 V N 1.756 121.783 119.914 0.188 0.000 2.483 118 V HA 0.907 4.959 4.120 -0.113 0.000 0.297 118 V C 0.026 176.286 176.094 0.277 0.000 1.027 118 V CA 0.071 62.440 62.300 0.115 0.000 0.855 118 V CB 0.975 32.818 31.823 0.034 0.000 0.995 118 V HN 1.314 nan 8.190 nan 0.000 0.424 119 G N 2.744 111.752 108.800 0.346 0.000 2.725 119 G HA2 0.672 4.564 3.960 -0.113 0.000 0.288 119 G HA3 0.672 4.564 3.960 -0.113 0.000 0.288 119 G C -1.750 173.313 174.900 0.272 0.000 1.399 119 G CA -0.626 44.666 45.100 0.321 0.000 0.859 119 G HN 0.457 nan 8.290 nan 0.000 0.479 120 V N 1.432 121.521 119.914 0.292 0.000 2.340 120 V HA 0.307 4.359 4.120 -0.113 0.000 0.277 120 V C -0.119 175.905 176.094 -0.116 0.000 1.017 120 V CA -0.713 61.668 62.300 0.134 0.000 0.820 120 V CB 0.697 32.700 31.823 0.301 0.000 1.028 120 V HN 0.896 nan 8.190 nan 0.000 0.436 121 E N 3.793 123.868 120.200 -0.208 0.000 2.301 121 E HA 0.511 4.793 4.350 -0.113 0.000 0.275 121 E C -1.327 174.903 176.600 -0.616 0.000 1.030 121 E CA -0.566 55.672 56.400 -0.269 0.000 0.852 121 E CB 1.168 30.812 29.700 -0.093 0.000 1.060 121 E HN 0.423 nan 8.360 nan 0.000 0.401 122 F N 2.045 121.940 119.950 -0.092 0.000 2.334 122 F HA 0.203 4.661 4.527 -0.115 0.000 0.343 122 F C 0.078 175.889 175.800 0.017 0.000 1.136 122 F CA -0.894 57.013 58.000 -0.155 0.000 1.237 122 F CB 0.649 39.473 39.000 -0.294 0.000 1.525 122 F HN 0.457 nan 8.300 nan 0.000 0.528 123 D N 1.201 121.579 120.400 -0.036 0.000 2.390 123 D HA 0.082 4.654 4.640 -0.113 0.000 0.249 123 D C 1.100 177.471 176.300 0.118 0.000 1.144 123 D CA 0.461 54.411 54.000 -0.083 0.000 0.880 123 D CB 1.384 41.800 40.800 -0.640 0.000 1.182 123 D HN 0.535 nan 8.370 nan 0.000 0.451 124 T N 0.667 115.348 114.554 0.211 0.000 3.043 124 T HA 0.134 4.416 4.350 -0.113 0.000 0.272 124 T C -0.095 174.767 174.700 0.269 0.000 0.990 124 T CA -0.419 61.820 62.100 0.232 0.000 0.897 124 T CB -0.159 68.836 68.868 0.211 0.000 1.111 124 T HN 0.330 nan 8.240 nan 0.000 0.529 125 Y N 1.273 121.676 120.300 0.171 0.000 2.396 125 Y HA 0.606 5.088 4.550 -0.113 0.000 0.332 125 Y C -0.608 175.415 175.900 0.204 0.000 1.034 125 Y CA -1.230 56.968 58.100 0.163 0.000 1.057 125 Y CB 2.259 40.800 38.460 0.135 0.000 1.220 125 Y HN 0.059 nan 8.280 nan 0.000 0.440 126 S N 4.914 120.407 115.700 -0.346 0.000 2.430 126 S HA 0.306 4.708 4.470 -0.113 0.000 0.282 126 S C -0.885 173.651 174.600 -0.107 0.000 1.186 126 S CA -0.246 57.865 58.200 -0.149 0.000 1.060 126 S CB -0.661 62.422 63.200 -0.195 0.000 0.966 126 S HN 0.733 nan 8.310 nan 0.000 0.501 127 N N 2.575 121.380 118.700 0.175 0.000 2.417 127 N HA 0.226 4.898 4.740 -0.113 0.000 0.274 127 N C 0.807 176.354 175.510 0.062 0.000 0.987 127 N CA -0.533 52.634 53.050 0.196 0.000 0.912 127 N CB 1.690 40.339 38.487 0.270 0.000 1.177 127 N HN 0.537 nan 8.380 nan 0.000 0.490 128 S N 1.149 116.852 115.700 0.004 0.000 2.453 128 S HA -0.178 4.224 4.470 -0.113 0.000 0.231 128 S C 1.462 176.024 174.600 -0.063 0.000 1.005 128 S CA 0.540 58.728 58.200 -0.021 0.000 0.949 128 S CB -0.171 63.017 63.200 -0.020 0.000 0.774 128 S HN 0.732 nan 8.310 nan 0.000 0.510 129 E N 0.547 120.631 120.200 -0.192 0.000 2.418 129 E HA -0.142 4.141 4.350 -0.113 0.000 0.197 129 E C 0.111 176.557 176.600 -0.257 0.000 1.026 129 E CA 0.806 57.021 56.400 -0.309 0.000 0.862 129 E CB -0.391 28.988 29.700 -0.535 0.000 0.799 129 E HN 0.713 nan 8.360 nan 0.000 0.518 130 Y N 0.558 120.896 120.300 0.062 0.000 2.641 130 Y HA 0.299 4.782 4.550 -0.112 0.000 0.248 130 Y C 0.077 176.007 175.900 0.050 0.000 1.170 130 Y CA -1.270 56.868 58.100 0.063 0.000 1.201 130 Y CB 0.021 38.535 38.460 0.090 0.000 1.232 130 Y HN -0.107 nan 8.280 nan 0.000 0.537 131 N N 0.843 119.626 118.700 0.138 0.000 2.747 131 N HA -0.195 4.478 4.740 -0.113 0.000 0.249 131 N C -0.912 174.626 175.510 0.048 0.000 1.107 131 N CA 1.028 54.122 53.050 0.073 0.000 0.707 131 N CB -0.908 37.618 38.487 0.065 0.000 1.054 131 N HN 0.355 nan 8.380 nan 0.000 0.555 132 D N 0.743 121.183 120.400 0.067 0.000 2.449 132 D HA 0.164 4.736 4.640 -0.113 0.000 0.236 132 D C -1.699 174.516 176.300 -0.141 0.000 1.149 132 D CA -0.385 53.605 54.000 -0.017 0.000 0.878 132 D CB 0.469 41.324 40.800 0.092 0.000 1.198 132 D HN 0.147 nan 8.370 nan 0.000 0.446 133 P HA 0.133 nan 4.420 nan 0.000 0.274 133 P C -1.863 175.343 177.300 -0.156 0.000 1.256 133 P CA -0.902 62.051 63.100 -0.245 0.000 0.795 133 P CB 0.302 31.802 31.700 -0.334 0.000 1.038 134 P HA -0.047 nan 4.420 nan 0.000 0.237 134 P C 0.102 177.390 177.300 -0.019 0.000 1.178 134 P CA 1.109 64.179 63.100 -0.050 0.000 0.766 134 P CB 0.085 31.764 31.700 -0.035 0.000 0.876 135 T N -3.723 110.846 114.554 0.025 0.000 2.864 135 T HA 0.332 4.614 4.350 -0.113 0.000 0.289 135 T C -0.511 174.336 174.700 0.245 0.000 1.082 135 T CA -0.851 61.301 62.100 0.087 0.000 1.009 135 T CB 1.203 70.114 68.868 0.072 0.000 1.234 135 T HN -0.290 nan 8.240 nan 0.000 0.526 136 D N 2.429 122.957 120.400 0.213 0.000 2.488 136 D HA 0.230 4.802 4.640 -0.113 0.000 0.238 136 D C 0.299 176.892 176.300 0.488 0.000 1.138 136 D CA 0.865 55.048 54.000 0.304 0.000 0.873 136 D CB 0.189 41.046 40.800 0.095 0.000 1.183 136 D HN 0.780 nan 8.370 nan 0.000 0.458 137 H N -1.884 117.422 119.070 0.394 0.000 2.990 137 H HA 0.586 5.075 4.556 -0.112 0.000 0.343 137 H C -1.381 174.124 175.328 0.295 0.000 1.270 137 H CA -1.048 55.217 56.048 0.361 0.000 1.118 137 H CB 0.339 30.218 29.762 0.195 0.000 1.861 137 H HN 0.047 nan 8.280 nan 0.000 0.544 138 V N 0.469 120.460 119.914 0.128 0.000 2.495 138 V HA 0.688 4.740 4.120 -0.113 0.000 0.298 138 V C 0.497 176.555 176.094 -0.060 0.000 1.031 138 V CA -0.027 62.147 62.300 -0.209 0.000 0.871 138 V CB 1.349 32.983 31.823 -0.314 0.000 0.988 138 V HN 1.089 nan 8.190 nan 0.000 0.432 139 G N 3.570 112.298 108.800 -0.120 0.000 2.642 139 G HA2 0.785 4.677 3.960 -0.113 0.000 0.293 139 G HA3 0.785 4.677 3.960 -0.113 0.000 0.293 139 G C -1.419 173.481 174.900 -0.001 0.000 1.341 139 G CA -0.689 44.423 45.100 0.021 0.000 0.916 139 G HN 0.567 nan 8.290 nan 0.000 0.474 140 I N 1.483 122.085 120.570 0.053 0.000 2.362 140 I HA 0.277 4.379 4.170 -0.113 0.000 0.289 140 I C -1.047 175.117 176.117 0.079 0.000 0.994 140 I CA -0.766 60.581 61.300 0.078 0.000 1.158 140 I CB 1.865 39.917 38.000 0.087 0.000 1.315 140 I HN 0.256 nan 8.210 nan 0.000 0.451 141 D N 6.337 126.798 120.400 0.102 0.000 2.185 141 D HA 0.416 4.988 4.640 -0.113 0.000 0.247 141 D C -0.528 175.742 176.300 -0.051 0.000 1.027 141 D CA -0.286 53.750 54.000 0.060 0.000 0.861 141 D CB 3.062 43.984 40.800 0.203 0.000 1.202 141 D HN 0.047 nan 8.370 nan 0.000 0.453 142 V N 3.495 123.312 119.914 -0.163 0.000 2.380 142 V HA 0.167 4.219 4.120 -0.113 0.000 0.268 142 V C -0.037 175.841 176.094 -0.359 0.000 1.008 142 V CA -0.785 61.385 62.300 -0.218 0.000 0.823 142 V CB 0.162 31.929 31.823 -0.092 0.000 1.053 142 V HN 0.567 nan 8.190 nan 0.000 0.446 143 N N 1.800 120.067 118.700 -0.722 0.000 2.754 143 N HA -0.173 4.499 4.740 -0.113 0.000 0.248 143 N C -0.077 175.122 175.510 -0.518 0.000 1.093 143 N CA 1.487 54.109 53.050 -0.712 0.000 0.699 143 N CB -0.686 37.615 38.487 -0.309 0.000 1.016 143 N HN 0.808 nan 8.380 nan 0.000 0.552 144 S N -1.381 113.986 115.700 -0.555 0.000 2.602 144 S HA 0.263 4.665 4.470 -0.113 0.000 0.301 144 S C 0.493 175.070 174.600 -0.039 0.000 1.091 144 S CA -0.211 57.882 58.200 -0.178 0.000 0.895 144 S CB 0.723 63.853 63.200 -0.117 0.000 1.090 144 S HN 0.325 nan 8.310 nan 0.000 0.449 145 V N 0.498 120.407 119.914 -0.009 0.000 3.592 145 V HA 0.290 4.343 4.120 -0.113 0.000 0.272 145 V C 0.709 176.799 176.094 -0.006 0.000 1.228 145 V CA 1.001 63.285 62.300 -0.027 0.000 1.173 145 V CB -0.607 31.058 31.823 -0.263 0.000 0.873 145 V HN 0.771 nan 8.190 nan 0.000 0.476 146 D N 1.915 122.321 120.400 0.011 0.000 2.522 146 D HA 0.179 4.751 4.640 -0.113 0.000 0.218 146 D C 0.215 176.547 176.300 0.054 0.000 1.149 146 D CA 0.132 54.176 54.000 0.074 0.000 0.981 146 D CB 0.406 41.254 40.800 0.080 0.000 1.041 146 D HN 0.415 nan 8.370 nan 0.000 0.518 147 S N 1.345 117.092 115.700 0.078 0.000 2.643 147 S HA -0.073 4.329 4.470 -0.113 0.000 0.310 147 S C 1.706 176.334 174.600 0.047 0.000 1.253 147 S CA -0.456 57.787 58.200 0.072 0.000 1.047 147 S CB 1.402 64.668 63.200 0.110 0.000 0.767 147 S HN 0.357 nan 8.310 nan 0.000 0.498 148 V N 3.026 122.962 119.914 0.037 0.000 3.306 148 V HA 0.131 4.183 4.120 -0.113 0.000 0.264 148 V C 0.837 176.953 176.094 0.036 0.000 1.149 148 V CA 1.303 63.620 62.300 0.028 0.000 1.143 148 V CB -0.609 31.227 31.823 0.022 0.000 0.767 148 V HN 0.796 nan 8.190 nan 0.000 0.476 149 K N -0.323 120.106 120.400 0.049 0.000 2.622 149 K HA 0.418 4.670 4.320 -0.113 0.000 0.273 149 K C -1.059 175.582 176.600 0.069 0.000 0.957 149 K CA -0.082 56.235 56.287 0.051 0.000 0.861 149 K CB 2.019 34.548 32.500 0.048 0.000 1.405 149 K HN 0.146 nan 8.250 nan 0.000 0.406 150 T N -1.279 113.319 114.554 0.074 0.000 2.843 150 T HA 0.669 4.952 4.350 -0.113 0.000 0.302 150 T C -1.569 173.194 174.700 0.106 0.000 1.232 150 T CA -0.774 61.393 62.100 0.112 0.000 1.009 150 T CB 1.719 70.674 68.868 0.145 0.000 1.254 150 T HN 0.380 nan 8.240 nan 0.000 0.504 151 V N 2.239 122.241 119.914 0.147 0.000 2.760 151 V HA 0.704 4.756 4.120 -0.113 0.000 0.309 151 V C -2.684 173.548 176.094 0.230 0.000 1.077 151 V CA -2.428 59.961 62.300 0.147 0.000 0.910 151 V CB 2.304 34.198 31.823 0.119 0.000 1.008 151 V HN 0.974 nan 8.190 nan 0.000 0.424 152 P HA 0.168 nan 4.420 nan 0.000 0.267 152 P C -1.376 176.141 177.300 0.361 0.000 1.200 152 P CA 0.359 63.608 63.100 0.249 0.000 0.772 152 P CB 0.608 32.399 31.700 0.153 0.000 0.855 153 W N 2.825 124.209 121.300 0.140 0.000 3.005 153 W HA 0.462 5.055 4.660 -0.111 0.000 0.343 153 W C -2.035 174.559 176.519 0.124 0.000 1.243 153 W CA -0.505 56.922 57.345 0.136 0.000 1.186 153 W CB 1.308 30.873 29.460 0.174 0.000 1.453 153 W HN 0.281 nan 8.180 nan 0.000 0.575 154 N N 1.845 120.019 118.700 -0.877 0.000 2.480 154 N HA 0.397 5.069 4.740 -0.113 0.000 0.289 154 N C -1.808 172.968 175.510 -1.223 0.000 1.073 154 N CA -0.277 52.318 53.050 -0.759 0.000 0.885 154 N CB 2.133 40.405 38.487 -0.359 0.000 1.421 154 N HN 0.335 nan 8.380 nan 0.000 0.503 155 S N 2.469 117.589 115.700 -0.967 0.000 2.465 155 S HA 0.428 4.831 4.470 -0.113 0.000 0.279 155 S C -0.649 173.774 174.600 -0.294 0.000 1.201 155 S CA -0.487 57.295 58.200 -0.695 0.000 1.053 155 S CB 0.168 63.178 63.200 -0.315 0.000 0.953 155 S HN 0.340 nan 8.310 nan 0.000 0.488 156 V N 5.220 125.021 119.914 -0.188 0.000 2.370 156 V HA 0.335 4.387 4.120 -0.113 0.000 0.283 156 V C 0.559 176.628 176.094 -0.041 0.000 1.023 156 V CA -0.727 61.512 62.300 -0.100 0.000 0.857 156 V CB 1.420 33.191 31.823 -0.087 0.000 0.985 156 V HN 0.919 nan 8.190 nan 0.000 0.443 157 S N 4.360 120.043 115.700 -0.030 0.000 2.546 157 S HA 0.359 4.761 4.470 -0.113 0.000 0.290 157 S C 1.372 175.970 174.600 -0.004 0.000 1.262 157 S CA 0.882 59.077 58.200 -0.009 0.000 1.083 157 S CB -0.271 62.926 63.200 -0.006 0.000 0.859 157 S HN 1.873 nan 8.310 nan 0.000 0.495 158 G N 2.945 111.749 108.800 0.006 0.000 2.176 158 G HA2 -0.127 3.765 3.960 -0.113 0.000 0.253 158 G HA3 -0.127 3.765 3.960 -0.113 0.000 0.253 158 G C 0.189 175.089 174.900 -0.000 0.000 0.979 158 G CA 0.088 45.192 45.100 0.007 0.000 0.641 158 G HN 1.444 nan 8.290 nan 0.000 0.530 159 A N -0.066 122.750 122.820 -0.007 0.000 2.306 159 A HA 0.766 5.018 4.320 -0.113 0.000 0.314 159 A C 0.382 177.937 177.584 -0.048 0.000 1.164 159 A CA -0.103 51.919 52.037 -0.025 0.000 0.822 159 A CB 1.497 20.478 19.000 -0.032 0.000 1.130 159 A HN 1.078 nan 8.150 nan 0.000 0.496 160 V N 3.259 123.131 119.914 -0.071 0.000 2.455 160 V HA 0.249 4.302 4.120 -0.113 0.000 0.273 160 V C 0.078 176.041 176.094 -0.218 0.000 1.045 160 V CA -0.081 62.142 62.300 -0.128 0.000 0.976 160 V CB 0.955 32.726 31.823 -0.086 0.000 0.993 160 V HN 0.586 nan 8.190 nan 0.000 0.475 161 V N 6.137 125.781 119.914 -0.449 0.000 2.483 161 V HA 0.462 4.514 4.120 -0.113 0.000 0.295 161 V C 0.121 175.849 176.094 -0.610 0.000 1.035 161 V CA -0.978 60.971 62.300 -0.585 0.000 0.896 161 V CB 1.740 32.944 31.823 -1.032 0.000 0.986 161 V HN 0.755 nan 8.190 nan 0.000 0.447 162 K N 3.178 123.343 120.400 -0.393 0.000 2.244 162 K HA 0.752 5.004 4.320 -0.113 0.000 0.260 162 K C -1.320 175.048 176.600 -0.385 0.000 0.951 162 K CA -0.573 55.513 56.287 -0.335 0.000 0.826 162 K CB 2.336 34.719 32.500 -0.195 0.000 1.108 162 K HN 0.449 nan 8.250 nan 0.000 0.433 163 V N 1.598 121.188 119.914 -0.540 0.000 2.769 163 V HA 0.463 4.515 4.120 -0.113 0.000 0.312 163 V C -0.385 175.403 176.094 -0.509 0.000 1.061 163 V CA -0.742 61.189 62.300 -0.615 0.000 0.931 163 V CB 2.150 33.289 31.823 -1.140 0.000 1.010 163 V HN 0.772 nan 8.190 nan 0.000 0.433 164 T N 2.870 117.255 114.554 -0.283 0.000 2.937 164 T HA 0.579 4.861 4.350 -0.113 0.000 0.297 164 T C -0.768 173.882 174.700 -0.083 0.000 0.991 164 T CA -0.356 61.647 62.100 -0.163 0.000 0.990 164 T CB 1.600 70.401 68.868 -0.112 0.000 0.991 164 T HN 0.394 nan 8.240 nan 0.000 0.440 165 V N 4.727 124.622 119.914 -0.032 0.000 2.628 165 V HA 0.648 4.700 4.120 -0.113 0.000 0.306 165 V C -0.394 175.654 176.094 -0.077 0.000 1.045 165 V CA -0.854 61.457 62.300 0.019 0.000 0.905 165 V CB 1.887 33.809 31.823 0.165 0.000 0.997 165 V HN 0.797 nan 8.190 nan 0.000 0.436 166 I N 3.885 124.383 120.570 -0.121 0.000 2.499 166 I HA 0.383 4.485 4.170 -0.113 0.000 0.288 166 I C -1.704 174.270 176.117 -0.238 0.000 1.048 166 I CA -0.638 60.534 61.300 -0.214 0.000 1.062 166 I CB 2.129 40.047 38.000 -0.136 0.000 1.238 166 I HN 0.656 nan 8.210 nan 0.000 0.426 167 Y N 5.670 125.630 120.300 -0.566 0.000 2.345 167 Y HA 0.369 4.852 4.550 -0.111 0.000 0.331 167 Y C -0.544 175.255 175.900 -0.168 0.000 0.959 167 Y CA -0.800 57.073 58.100 -0.379 0.000 1.204 167 Y CB 1.150 39.280 38.460 -0.550 0.000 1.135 167 Y HN 0.529 nan 8.280 nan 0.000 0.477 168 D N 2.992 123.051 120.400 -0.568 0.000 2.280 168 D HA 0.152 4.724 4.640 -0.113 0.000 0.243 168 D C 0.906 176.911 176.300 -0.491 0.000 1.129 168 D CA 0.281 54.055 54.000 -0.376 0.000 0.848 168 D CB 1.445 42.092 40.800 -0.255 0.000 1.107 168 D HN 0.582 nan 8.370 nan 0.000 0.471 169 S N 2.152 117.744 115.700 -0.180 0.000 2.348 169 S HA -0.195 4.207 4.470 -0.113 0.000 0.221 169 S C 1.884 176.448 174.600 -0.060 0.000 1.033 169 S CA 1.052 59.235 58.200 -0.029 0.000 1.010 169 S CB -0.519 62.749 63.200 0.114 0.000 0.891 169 S HN 0.415 nan 8.310 nan 0.000 0.442 170 S N 2.012 117.678 115.700 -0.056 0.000 2.392 170 S HA -0.124 4.278 4.470 -0.113 0.000 0.232 170 S C 2.113 176.674 174.600 -0.064 0.000 1.041 170 S CA 1.893 60.067 58.200 -0.043 0.000 1.026 170 S CB -0.941 62.235 63.200 -0.040 0.000 0.845 170 S HN 0.954 nan 8.310 nan 0.000 0.465 171 T N -1.850 112.635 114.554 -0.116 0.000 3.023 171 T HA 0.317 4.599 4.350 -0.113 0.000 0.253 171 T C 0.381 174.995 174.700 -0.143 0.000 1.038 171 T CA -0.161 61.873 62.100 -0.110 0.000 0.962 171 T CB -0.285 68.518 68.868 -0.109 0.000 1.018 171 T HN 0.325 nan 8.240 nan 0.000 0.521 172 K N 1.265 121.518 120.400 -0.244 0.000 3.016 172 K HA -0.134 4.118 4.320 -0.113 0.000 0.262 172 K C -0.593 175.838 176.600 -0.282 0.000 1.043 172 K CA 0.725 56.855 56.287 -0.262 0.000 0.761 172 K CB -2.435 30.090 32.500 0.041 0.000 1.230 172 K HN 0.424 nan 8.250 nan 0.000 0.485 173 T N 1.235 115.543 114.554 -0.410 0.000 2.771 173 T HA 0.415 4.698 4.350 -0.113 0.000 0.291 173 T C -0.374 174.217 174.700 -0.181 0.000 0.954 173 T CA -0.650 61.328 62.100 -0.204 0.000 1.045 173 T CB 0.973 69.751 68.868 -0.151 0.000 0.917 173 T HN 0.200 nan 8.240 nan 0.000 0.484 174 L N 4.728 125.996 121.223 0.075 0.000 2.280 174 L HA 0.592 4.864 4.340 -0.113 0.000 0.287 174 L C -0.332 176.598 176.870 0.100 0.000 1.023 174 L CA -0.114 54.847 54.840 0.202 0.000 0.819 174 L CB 0.886 43.165 42.059 0.367 0.000 1.212 174 L HN 0.633 nan 8.230 nan 0.000 0.420 175 S N 4.098 119.827 115.700 0.048 0.000 2.500 175 S HA 0.884 5.286 4.470 -0.113 0.000 0.301 175 S C -0.611 174.011 174.600 0.037 0.000 1.092 175 S CA -0.817 57.401 58.200 0.031 0.000 1.030 175 S CB 1.786 64.982 63.200 -0.007 0.000 1.031 175 S HN 0.367 nan 8.310 nan 0.000 0.483 176 V N 0.908 120.850 119.914 0.047 0.000 2.815 176 V HA 0.947 4.999 4.120 -0.113 0.000 0.314 176 V C -0.159 175.948 176.094 0.022 0.000 1.064 176 V CA -0.860 61.469 62.300 0.049 0.000 0.952 176 V CB 1.800 33.673 31.823 0.084 0.000 1.020 176 V HN 1.204 nan 8.190 nan 0.000 0.439 177 A N 2.633 125.454 122.820 0.002 0.000 2.402 177 A HA 0.800 5.052 4.320 -0.113 0.000 0.291 177 A C -1.199 176.366 177.584 -0.031 0.000 1.051 177 A CA -0.451 51.579 52.037 -0.010 0.000 0.716 177 A CB 1.587 20.571 19.000 -0.027 0.000 1.223 177 A HN 0.656 nan 8.150 nan 0.000 0.425 178 V N 2.094 122.005 119.914 -0.006 0.000 2.398 178 V HA 0.516 4.569 4.120 -0.113 0.000 0.286 178 V C 0.139 176.236 176.094 0.005 0.000 1.026 178 V CA -0.306 61.979 62.300 -0.025 0.000 0.868 178 V CB 1.689 33.503 31.823 -0.016 0.000 0.982 178 V HN 0.844 nan 8.190 nan 0.000 0.443 179 T N 4.749 119.274 114.554 -0.049 0.000 2.929 179 T HA 0.307 4.589 4.350 -0.113 0.000 0.331 179 T C 0.178 174.874 174.700 -0.006 0.000 1.120 179 T CA -0.362 61.724 62.100 -0.023 0.000 0.973 179 T CB -0.071 68.759 68.868 -0.063 0.000 1.036 179 T HN 0.645 nan 8.240 nan 0.000 0.502 180 N N 1.788 120.535 118.700 0.080 0.000 2.371 180 N HA 0.062 4.734 4.740 -0.113 0.000 0.243 180 N C 1.230 176.746 175.510 0.011 0.000 1.287 180 N CA -0.298 52.805 53.050 0.089 0.000 0.911 180 N CB 0.475 39.040 38.487 0.130 0.000 1.142 180 N HN 0.500 nan 8.380 nan 0.000 0.451 181 D N 0.153 120.547 120.400 -0.010 0.000 2.190 181 D HA -0.221 4.351 4.640 -0.113 0.000 0.200 181 D C 1.302 177.593 176.300 -0.015 0.000 0.992 181 D CA 1.355 55.339 54.000 -0.027 0.000 0.854 181 D CB -0.154 40.627 40.800 -0.032 0.000 0.936 181 D HN 0.603 nan 8.370 nan 0.000 0.462 182 N N -1.406 117.290 118.700 -0.006 0.000 2.192 182 N HA -0.196 4.476 4.740 -0.113 0.000 0.188 182 N C 1.339 176.850 175.510 0.001 0.000 1.013 182 N CA 1.395 54.444 53.050 -0.003 0.000 0.863 182 N CB -0.023 38.467 38.487 0.003 0.000 0.990 182 N HN 0.365 nan 8.380 nan 0.000 0.430 183 G N -0.217 108.586 108.800 0.005 0.000 2.278 183 G HA2 -0.184 3.708 3.960 -0.113 0.000 0.210 183 G HA3 -0.184 3.708 3.960 -0.113 0.000 0.210 183 G C -0.525 174.384 174.900 0.014 0.000 1.000 183 G CA 0.036 45.137 45.100 0.003 0.000 0.635 183 G HN 0.362 nan 8.290 nan 0.000 0.495 184 D N 1.204 121.620 120.400 0.027 0.000 2.372 184 D HA 0.533 5.105 4.640 -0.113 0.000 0.243 184 D C 0.971 177.308 176.300 0.063 0.000 1.121 184 D CA 0.440 54.465 54.000 0.043 0.000 0.898 184 D CB 1.144 41.975 40.800 0.052 0.000 1.202 184 D HN 0.834 nan 8.370 nan 0.000 0.428 185 I N -2.032 118.575 120.570 0.061 0.000 2.474 185 I HA 0.517 4.619 4.170 -0.113 0.000 0.294 185 I C -0.570 175.603 176.117 0.093 0.000 1.005 185 I CA -0.596 60.745 61.300 0.069 0.000 1.113 185 I CB 2.134 40.154 38.000 0.033 0.000 1.289 185 I HN -0.036 nan 8.210 nan 0.000 0.436 186 T N 4.112 118.739 114.554 0.121 0.000 2.824 186 T HA 0.645 4.927 4.350 -0.113 0.000 0.280 186 T C 0.058 174.803 174.700 0.075 0.000 0.995 186 T CA -0.468 61.712 62.100 0.133 0.000 1.009 186 T CB 1.676 70.682 68.868 0.229 0.000 0.955 186 T HN 0.893 nan 8.240 nan 0.000 0.452 187 T N -0.070 114.524 114.554 0.065 0.000 2.887 187 T HA 0.847 5.129 4.350 -0.113 0.000 0.292 187 T C -0.841 173.885 174.700 0.044 0.000 1.087 187 T CA -0.944 61.181 62.100 0.043 0.000 1.009 187 T CB 1.655 70.541 68.868 0.031 0.000 1.203 187 T HN 0.709 nan 8.240 nan 0.000 0.518 188 I N 0.234 120.826 120.570 0.036 0.000 2.744 188 I HA 0.576 4.678 4.170 -0.113 0.000 0.285 188 I C -1.821 174.321 176.117 0.042 0.000 1.530 188 I CA -0.616 60.707 61.300 0.039 0.000 1.064 188 I CB 1.079 39.101 38.000 0.036 0.000 1.429 188 I HN 1.221 nan 8.210 nan 0.000 0.425 189 A N 5.546 128.391 122.820 0.041 0.000 2.401 189 A HA 0.923 5.175 4.320 -0.113 0.000 0.310 189 A C -1.255 176.359 177.584 0.050 0.000 1.075 189 A CA -0.441 51.622 52.037 0.043 0.000 0.746 189 A CB 2.057 21.071 19.000 0.023 0.000 1.277 189 A HN 0.631 nan 8.150 nan 0.000 0.425 190 Q N 0.415 120.255 119.800 0.066 0.000 2.391 190 Q HA 0.536 4.809 4.340 -0.113 0.000 0.279 190 Q C -2.058 173.992 176.000 0.083 0.000 1.028 190 Q CA -0.409 55.436 55.803 0.070 0.000 0.836 190 Q CB 2.194 30.982 28.738 0.083 0.000 1.414 190 Q HN 0.641 nan 8.270 nan 0.000 0.397 191 V N 3.578 123.531 119.914 0.065 0.000 2.368 191 V HA 0.527 4.579 4.120 -0.113 0.000 0.266 191 V C -0.658 175.500 176.094 0.106 0.000 1.045 191 V CA -0.406 61.936 62.300 0.070 0.000 0.899 191 V CB 1.193 33.035 31.823 0.032 0.000 1.006 191 V HN 0.609 nan 8.190 nan 0.000 0.470 192 V N 4.070 124.099 119.914 0.191 0.000 2.443 192 V HA 0.330 4.382 4.120 -0.113 0.000 0.293 192 V C -0.283 175.953 176.094 0.238 0.000 1.021 192 V CA -0.713 61.700 62.300 0.190 0.000 0.848 192 V CB 1.993 33.938 31.823 0.204 0.000 0.998 192 V HN 0.836 nan 8.190 nan 0.000 0.424 193 D N 4.404 124.881 120.400 0.128 0.000 2.435 193 D HA 0.247 4.819 4.640 -0.113 0.000 0.230 193 D C 1.197 177.528 176.300 0.051 0.000 1.215 193 D CA 0.015 54.076 54.000 0.102 0.000 0.947 193 D CB 0.703 41.516 40.800 0.022 0.000 1.048 193 D HN 0.455 nan 8.370 nan 0.000 0.512 194 L N 2.903 124.183 121.223 0.096 0.000 2.043 194 L HA -0.206 4.067 4.340 -0.113 0.000 0.212 194 L C 2.353 179.175 176.870 -0.080 0.000 1.075 194 L CA 1.188 56.036 54.840 0.014 0.000 0.752 194 L CB -0.384 41.669 42.059 -0.010 0.000 0.891 194 L HN 0.389 nan 8.230 nan 0.000 0.432 195 K N 0.439 120.687 120.400 -0.253 0.000 2.209 195 K HA -0.147 4.106 4.320 -0.113 0.000 0.204 195 K C 1.927 178.158 176.600 -0.614 0.000 1.048 195 K CA 1.217 56.980 56.287 -0.874 0.000 0.940 195 K CB 0.015 31.980 32.500 -0.891 0.000 0.729 195 K HN 0.295 nan 8.250 nan 0.000 0.451 196 A N 0.304 122.955 122.820 -0.281 0.000 2.132 196 A HA 0.043 4.295 4.320 -0.113 0.000 0.213 196 A C 1.371 178.909 177.584 -0.077 0.000 1.154 196 A CA 0.591 52.525 52.037 -0.172 0.000 0.753 196 A CB 0.156 19.091 19.000 -0.108 0.000 0.826 196 A HN 0.115 nan 8.150 nan 0.000 0.469 197 K N -1.153 119.226 120.400 -0.036 0.000 2.373 197 K HA 0.465 4.717 4.320 -0.113 0.000 0.200 197 K C -0.364 176.315 176.600 0.132 0.000 1.054 197 K CA 0.237 56.544 56.287 0.034 0.000 1.065 197 K CB 0.588 33.096 32.500 0.012 0.000 0.886 197 K HN 0.390 nan 8.250 nan 0.000 0.546 198 L N 1.427 122.727 121.223 0.128 0.000 2.409 198 L HA 0.425 4.697 4.340 -0.113 0.000 0.255 198 L C -2.550 174.545 176.870 0.376 0.000 1.027 198 L CA -2.185 52.753 54.840 0.163 0.000 0.834 198 L CB 2.802 44.893 42.059 0.052 0.000 1.426 198 L HN -0.175 nan 8.230 nan 0.000 0.411 199 P HA 0.078 nan 4.420 nan 0.000 0.276 199 P C 0.045 177.376 177.300 0.052 0.000 1.252 199 P CA -0.239 63.016 63.100 0.258 0.000 0.802 199 P CB 1.119 32.842 31.700 0.039 0.000 1.035 200 E N 0.923 120.793 120.200 -0.550 0.000 2.086 200 E HA -0.196 4.086 4.350 -0.113 0.000 0.200 200 E C 0.287 176.510 176.600 -0.628 0.000 1.012 200 E CA 1.270 56.840 56.400 -1.384 0.000 0.812 200 E CB 0.110 29.113 29.700 -1.162 0.000 0.743 200 E HN 0.365 nan 8.360 nan 0.000 0.453 201 R N 0.282 120.573 120.500 -0.349 0.000 2.295 201 R HA 0.286 4.558 4.340 -0.113 0.000 0.324 201 R C -0.495 175.697 176.300 -0.181 0.000 0.968 201 R CA -0.487 55.481 56.100 -0.220 0.000 0.837 201 R CB 1.900 32.096 30.300 -0.174 0.000 1.133 201 R HN -0.010 nan 8.270 nan 0.000 0.450 202 V N -0.899 118.907 119.914 -0.180 0.000 3.155 202 V HA 0.658 4.710 4.120 -0.113 0.000 0.313 202 V C -0.572 175.372 176.094 -0.250 0.000 1.162 202 V CA -1.111 61.037 62.300 -0.254 0.000 1.048 202 V CB 2.365 33.961 31.823 -0.378 0.000 1.092 202 V HN 0.595 nan 8.190 nan 0.000 0.447 203 K N 0.530 120.716 120.400 -0.357 0.000 2.427 203 K HA 0.650 4.902 4.320 -0.113 0.000 0.252 203 K C -1.880 174.398 176.600 -0.537 0.000 0.931 203 K CA -0.337 55.778 56.287 -0.286 0.000 0.793 203 K CB 2.354 34.719 32.500 -0.226 0.000 1.211 203 K HN 0.631 nan 8.250 nan 0.000 0.426 204 F N 0.185 119.886 119.950 -0.415 0.000 2.440 204 F HA 0.697 5.149 4.527 -0.125 0.000 0.328 204 F C 1.023 176.375 175.800 -0.746 0.000 1.070 204 F CA -0.072 57.559 58.000 -0.614 0.000 1.011 204 F CB 2.170 40.957 39.000 -0.356 0.000 1.226 204 F HN 0.649 nan 8.300 nan 0.000 0.491 205 G N 0.554 108.684 108.800 -1.116 0.000 2.342 205 G HA2 0.514 4.406 3.960 -0.113 0.000 0.297 205 G HA3 0.514 4.406 3.960 -0.113 0.000 0.297 205 G C -2.208 171.930 174.900 -1.271 0.000 1.313 205 G CA -0.787 43.580 45.100 -1.222 0.000 0.830 205 G HN 0.282 nan 8.290 nan 0.000 0.506 206 F N -0.223 119.558 119.950 -0.282 0.000 2.618 206 F HA 0.917 5.378 4.527 -0.109 0.000 0.332 206 F C 0.633 176.500 175.800 0.113 0.000 1.061 206 F CA -0.788 57.168 58.000 -0.073 0.000 0.974 206 F CB 2.415 41.246 39.000 -0.281 0.000 1.310 206 F HN 0.641 nan 8.300 nan 0.000 0.491 207 S N -0.044 115.771 115.700 0.191 0.000 2.567 207 S HA 0.904 5.306 4.470 -0.113 0.000 0.270 207 S C -1.632 172.901 174.600 -0.111 0.000 1.152 207 S CA -0.068 58.105 58.200 -0.045 0.000 0.835 207 S CB 1.405 64.423 63.200 -0.303 0.000 1.115 207 S HN 1.248 nan 8.310 nan 0.000 0.459 208 A N 1.306 124.002 122.820 -0.206 0.000 2.588 208 A HA 0.999 5.251 4.320 -0.113 0.000 0.290 208 A C -0.686 176.686 177.584 -0.353 0.000 1.136 208 A CA -0.059 51.773 52.037 -0.342 0.000 0.681 208 A CB 1.081 19.724 19.000 -0.595 0.000 1.282 208 A HN 2.131 nan 8.150 nan 0.000 0.421 209 S N -1.650 113.800 115.700 -0.418 0.000 2.627 209 S HA 0.838 5.240 4.470 -0.113 0.000 0.268 209 S C -0.338 174.163 174.600 -0.165 0.000 1.130 209 S CA -0.044 58.007 58.200 -0.248 0.000 0.819 209 S CB 0.756 63.860 63.200 -0.160 0.000 1.100 209 S HN 2.495 nan 8.310 nan 0.000 0.465 210 G N 0.041 108.780 108.800 -0.102 0.000 2.721 210 G HA2 0.814 4.706 3.960 -0.113 0.000 0.296 210 G HA3 0.814 4.706 3.960 -0.113 0.000 0.296 210 G C -0.542 174.324 174.900 -0.057 0.000 1.383 210 G CA -0.092 44.977 45.100 -0.052 0.000 0.788 210 G HN 1.676 nan 8.290 nan 0.000 0.500 211 S N -1.448 114.221 115.700 -0.052 0.000 3.137 211 S HA 0.526 4.928 4.470 -0.113 0.000 0.292 211 S C 1.345 175.935 174.600 -0.017 0.000 1.041 211 S CA -0.343 57.830 58.200 -0.046 0.000 0.956 211 S CB 0.559 63.713 63.200 -0.076 0.000 1.360 211 S HN 0.622 nan 8.310 nan 0.000 0.690 212 L N 0.495 121.719 121.223 0.003 0.000 1.973 212 L HA 0.164 4.436 4.340 -0.113 0.000 0.208 212 L C 2.204 179.156 176.870 0.137 0.000 1.073 212 L CA 2.134 57.004 54.840 0.049 0.000 0.746 212 L CB -1.039 41.042 42.059 0.038 0.000 0.891 212 L HN 0.910 nan 8.230 nan 0.000 0.433 213 G N -1.467 107.403 108.800 0.117 0.000 2.744 213 G HA2 0.044 3.936 3.960 -0.113 0.000 0.211 213 G HA3 0.044 3.936 3.960 -0.113 0.000 0.211 213 G C 0.747 175.780 174.900 0.220 0.000 1.146 213 G CA 0.401 45.625 45.100 0.206 0.000 0.787 213 G HN 0.479 nan 8.290 nan 0.000 0.534 214 G N 0.692 109.532 108.800 0.068 0.000 2.394 214 G HA2 0.559 4.452 3.960 -0.113 0.000 0.298 214 G HA3 0.559 4.452 3.960 -0.113 0.000 0.298 214 G C -0.321 174.605 174.900 0.043 0.000 1.087 214 G CA -0.530 44.585 45.100 0.025 0.000 1.035 214 G HN 0.284 nan 8.290 nan 0.000 0.420 215 R N 1.596 122.144 120.500 0.080 0.000 2.604 215 R HA 0.521 4.793 4.340 -0.113 0.000 0.270 215 R C -0.794 175.535 176.300 0.049 0.000 1.052 215 R CA -0.841 55.264 56.100 0.010 0.000 0.902 215 R CB 2.347 32.502 30.300 -0.242 0.000 1.233 215 R HN 0.779 nan 8.270 nan 0.000 0.455 216 Q N 1.536 121.381 119.800 0.076 0.000 2.687 216 Q HA 0.413 4.685 4.340 -0.113 0.000 0.295 216 Q C -1.268 174.718 176.000 -0.023 0.000 0.920 216 Q CA -0.963 54.833 55.803 -0.012 0.000 0.766 216 Q CB 1.283 29.960 28.738 -0.101 0.000 1.467 216 Q HN 0.503 nan 8.270 nan 0.000 0.415 217 I N 2.451 122.980 120.570 -0.070 0.000 2.436 217 I HA 0.168 4.270 4.170 -0.113 0.000 0.289 217 I C -0.792 175.256 176.117 -0.114 0.000 1.083 217 I CA -0.182 61.108 61.300 -0.015 0.000 1.372 217 I CB 0.075 38.074 38.000 -0.001 0.000 1.408 217 I HN 0.476 nan 8.210 nan 0.000 0.516 218 H N 7.032 126.112 119.070 0.017 0.000 2.551 218 H HA 0.625 5.113 4.556 -0.113 0.000 0.321 218 H C -0.807 174.528 175.328 0.012 0.000 1.028 218 H CA -0.435 55.622 56.048 0.014 0.000 1.215 218 H CB 0.897 30.646 29.762 -0.022 0.000 1.414 218 H HN 0.387 nan 8.280 nan 0.000 0.480 219 L N 3.892 125.192 121.223 0.128 0.000 2.408 219 L HA 0.453 4.725 4.340 -0.113 0.000 0.268 219 L C -0.729 176.199 176.870 0.097 0.000 0.986 219 L CA -0.862 54.037 54.840 0.099 0.000 0.820 219 L CB 2.132 44.251 42.059 0.100 0.000 1.303 219 L HN 0.469 nan 8.230 nan 0.000 0.411 220 I N 2.325 122.914 120.570 0.031 0.000 2.336 220 I HA 0.358 4.460 4.170 -0.113 0.000 0.292 220 I C 0.769 177.018 176.117 0.219 0.000 0.991 220 I CA -0.091 61.212 61.300 0.005 0.000 1.227 220 I CB 1.686 39.538 38.000 -0.246 0.000 1.366 220 I HN 0.739 nan 8.210 nan 0.000 0.466 221 R N 2.880 123.544 120.500 0.274 0.000 2.167 221 R HA 0.157 4.430 4.340 -0.113 0.000 0.201 221 R C 0.187 176.721 176.300 0.390 0.000 1.024 221 R CA 0.363 56.647 56.100 0.308 0.000 1.053 221 R CB 0.407 30.812 30.300 0.175 0.000 0.987 221 R HN 0.787 nan 8.270 nan 0.000 0.493 222 S N -1.419 114.536 115.700 0.425 0.000 2.596 222 S HA 0.570 4.972 4.470 -0.113 0.000 0.270 222 S C -2.002 173.032 174.600 0.722 0.000 1.155 222 S CA -0.923 57.546 58.200 0.448 0.000 0.827 222 S CB 2.270 65.627 63.200 0.261 0.000 1.130 222 S HN 0.260 nan 8.310 nan 0.000 0.467 223 W N 1.784 123.388 121.300 0.507 0.000 4.020 223 W HA 0.593 5.193 4.660 -0.100 0.000 0.293 223 W C -1.640 175.115 176.519 0.393 0.000 1.236 223 W CA -0.356 57.355 57.345 0.610 0.000 1.265 223 W CB 1.226 31.255 29.460 0.948 0.000 1.248 223 W HN 1.156 nan 8.180 nan 0.000 0.501 224 S N 4.503 120.287 115.700 0.140 0.000 2.526 224 S HA 0.889 5.291 4.470 -0.113 0.000 0.293 224 S C -1.451 172.830 174.600 -0.532 0.000 1.092 224 S CA -0.640 57.375 58.200 -0.309 0.000 0.980 224 S CB 2.680 65.796 63.200 -0.141 0.000 1.048 224 S HN 0.639 nan 8.310 nan 0.000 0.483 225 F N 0.693 119.906 119.950 -1.229 0.000 2.608 225 F HA 0.712 5.177 4.527 -0.104 0.000 0.309 225 F C -1.282 174.023 175.800 -0.824 0.000 1.103 225 F CA 0.005 57.332 58.000 -1.121 0.000 0.954 225 F CB 2.088 39.991 39.000 -1.829 0.000 1.267 225 F HN 0.732 nan 8.300 nan 0.000 0.444 226 T N 3.153 117.028 114.554 -1.131 0.000 2.993 226 T HA 0.641 4.923 4.350 -0.113 0.000 0.312 226 T C -1.578 172.620 174.700 -0.836 0.000 1.115 226 T CA -0.831 60.864 62.100 -0.675 0.000 1.027 226 T CB 1.646 70.294 68.868 -0.367 0.000 1.116 226 T HN 0.710 nan 8.240 nan 0.000 0.464 227 S N 1.203 116.693 115.700 -0.350 0.000 2.546 227 S HA 0.785 5.187 4.470 -0.113 0.000 0.272 227 S C -1.027 173.599 174.600 0.042 0.000 1.140 227 S CA -0.814 57.337 58.200 -0.081 0.000 0.920 227 S CB 1.966 65.259 63.200 0.155 0.000 1.083 227 S HN 0.525 nan 8.310 nan 0.000 0.476 228 T N 3.239 117.837 114.554 0.073 0.000 2.881 228 T HA 0.533 4.815 4.350 -0.113 0.000 0.291 228 T C -1.266 173.497 174.700 0.106 0.000 0.990 228 T CA -0.451 61.691 62.100 0.070 0.000 0.976 228 T CB 1.153 70.041 68.868 0.032 0.000 0.970 228 T HN 0.670 nan 8.240 nan 0.000 0.438 229 L N 5.227 126.512 121.223 0.103 0.000 2.287 229 L HA 0.621 4.893 4.340 -0.113 0.000 0.287 229 L C -0.567 176.355 176.870 0.085 0.000 1.022 229 L CA -0.599 54.309 54.840 0.114 0.000 0.814 229 L CB 0.468 42.597 42.059 0.117 0.000 1.217 229 L HN 0.629 nan 8.230 nan 0.000 0.420 230 I N 4.219 124.841 120.570 0.087 0.000 2.529 230 I HA 0.198 4.300 4.170 -0.113 0.000 0.284 230 I C 0.250 176.407 176.117 0.067 0.000 1.082 230 I CA 0.012 61.352 61.300 0.066 0.000 1.406 230 I CB 1.061 39.097 38.000 0.061 0.000 1.405 230 I HN 0.755 nan 8.210 nan 0.000 0.548 231 T N 0.686 115.271 114.554 0.052 0.000 3.514 231 T HA 0.369 4.651 4.350 -0.113 0.000 0.259 231 T C -0.223 174.501 174.700 0.040 0.000 1.466 231 T CA -0.650 61.479 62.100 0.049 0.000 1.562 231 T CB 0.168 69.061 68.868 0.042 0.000 0.924 231 T HN 0.786 nan 8.240 nan 0.000 0.678 232 T N 0.000 114.578 114.554 0.041 0.000 3.816 232 T HA 0.000 4.282 4.350 -0.113 0.000 0.228 232 T CA 0.000 62.120 62.100 0.033 0.000 1.349 232 T CB 0.000 68.884 68.868 0.027 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658