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 2pel_1_B 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 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.053 52.037 0.026 0.000 0.836 1 A CB 0.000 19.012 19.000 0.021 0.000 0.831 2 E N 0.982 121.207 120.200 0.042 0.000 2.102 2 E HA 0.604 4.955 4.350 0.003 0.000 0.263 2 E C -0.877 175.758 176.600 0.058 0.000 0.894 2 E CA -0.150 56.280 56.400 0.050 0.000 0.746 2 E CB 1.076 30.811 29.700 0.059 0.000 1.129 2 E HN 0.573 nan 8.360 nan 0.000 0.416 3 T N 2.839 117.422 114.554 0.048 0.000 2.856 3 T HA 0.460 4.811 4.350 0.003 0.000 0.283 3 T C -0.942 173.794 174.700 0.061 0.000 1.008 3 T CA -0.560 61.564 62.100 0.040 0.000 0.997 3 T CB 1.574 70.445 68.868 0.004 0.000 0.992 3 T HN 0.215 nan 8.240 nan 0.000 0.454 4 V N 2.256 122.216 119.914 0.077 0.000 2.531 4 V HA 0.772 4.893 4.120 0.003 0.000 0.301 4 V C -0.342 175.778 176.094 0.043 0.000 1.034 4 V CA -0.593 61.788 62.300 0.136 0.000 0.865 4 V CB 1.839 33.823 31.823 0.269 0.000 0.995 4 V HN 0.893 nan 8.190 nan 0.000 0.424 5 S N 4.752 120.462 115.700 0.018 0.000 2.540 5 S HA 0.951 5.423 4.470 0.003 0.000 0.275 5 S C -1.307 173.235 174.600 -0.096 0.000 1.123 5 S CA -0.472 57.639 58.200 -0.147 0.000 0.907 5 S CB 1.358 64.481 63.200 -0.127 0.000 1.081 5 S HN 0.806 nan 8.310 nan 0.000 0.476 6 F N 1.351 121.145 119.950 -0.260 0.000 2.693 6 F HA 0.767 5.295 4.527 0.003 0.000 0.309 6 F C -1.097 174.449 175.800 -0.422 0.000 1.129 6 F CA -1.018 56.734 58.000 -0.413 0.000 0.948 6 F CB 1.141 39.768 39.000 -0.622 0.000 1.315 6 F HN 0.524 nan 8.300 nan 0.000 0.447 7 N N 0.851 119.388 118.700 -0.271 0.000 2.425 7 N HA 0.577 5.319 4.740 0.003 0.000 0.289 7 N C -2.384 172.913 175.510 -0.356 0.000 1.074 7 N CA -0.641 52.277 53.050 -0.221 0.000 0.905 7 N CB 1.432 39.827 38.487 -0.154 0.000 1.586 7 N HN 0.614 nan 8.380 nan 0.000 0.490 8 F N 2.107 122.087 119.950 0.050 0.000 2.477 8 F HA 0.492 5.020 4.527 0.002 0.000 0.335 8 F C 1.271 176.950 175.800 -0.202 0.000 1.130 8 F CA -0.840 57.084 58.000 -0.127 0.000 0.948 8 F CB 1.825 40.643 39.000 -0.303 0.000 1.154 8 F HN 0.443 nan 8.300 nan 0.000 0.439 9 N N 0.795 119.465 118.700 -0.049 0.000 2.356 9 N HA 0.046 4.787 4.740 0.003 0.000 0.178 9 N C -0.169 175.272 175.510 -0.115 0.000 1.075 9 N CA 0.385 53.405 53.050 -0.050 0.000 0.889 9 N CB 0.694 39.168 38.487 -0.022 0.000 0.999 9 N HN 0.633 nan 8.380 nan 0.000 0.464 10 S N -0.754 114.801 115.700 -0.241 0.000 2.615 10 S HA 0.631 5.102 4.470 0.003 0.000 0.268 10 S C -1.456 172.923 174.600 -0.369 0.000 1.146 10 S CA -0.891 57.171 58.200 -0.230 0.000 0.818 10 S CB 1.027 64.220 63.200 -0.011 0.000 1.111 10 S HN -0.045 nan 8.310 nan 0.000 0.465 11 F N 1.073 121.128 119.950 0.175 0.000 2.598 11 F HA 0.878 5.407 4.527 0.002 0.000 0.327 11 F C 0.541 176.430 175.800 0.148 0.000 1.057 11 F CA -0.364 57.737 58.000 0.169 0.000 0.957 11 F CB 2.342 41.415 39.000 0.121 0.000 1.278 11 F HN 0.960 nan 8.300 nan 0.000 0.484 12 S N -0.886 115.028 115.700 0.357 0.000 2.564 12 S HA 0.514 4.985 4.470 0.003 0.000 0.274 12 S C -1.352 173.395 174.600 0.246 0.000 1.124 12 S CA -1.123 57.218 58.200 0.234 0.000 0.869 12 S CB 1.601 64.902 63.200 0.169 0.000 1.105 12 S HN 0.620 nan 8.310 nan 0.000 0.472 13 E N 0.398 120.694 120.200 0.160 0.000 2.344 13 E HA 0.450 4.801 4.350 0.003 0.000 0.270 13 E C 1.053 177.747 176.600 0.156 0.000 1.021 13 E CA 0.694 57.181 56.400 0.144 0.000 0.887 13 E CB 0.480 30.207 29.700 0.044 0.000 0.997 13 E HN 1.249 nan 8.360 nan 0.000 0.429 14 G N 3.547 112.465 108.800 0.197 0.000 2.157 14 G HA2 -0.312 3.650 3.960 0.003 0.000 0.239 14 G HA3 -0.312 3.650 3.960 0.003 0.000 0.239 14 G C 0.035 175.003 174.900 0.113 0.000 0.982 14 G CA 0.041 45.220 45.100 0.131 0.000 0.650 14 G HN 0.656 nan 8.290 nan 0.000 0.527 15 N N 1.173 119.957 118.700 0.141 0.000 2.411 15 N HA 0.400 5.141 4.740 0.003 0.000 0.259 15 N C -0.733 174.805 175.510 0.047 0.000 1.103 15 N CA -1.384 51.734 53.050 0.115 0.000 0.954 15 N CB 1.247 39.844 38.487 0.184 0.000 1.085 15 N HN -0.027 nan 8.380 nan 0.000 0.485 16 P HA -0.087 nan 4.420 nan 0.000 0.226 16 P C 0.558 177.800 177.300 -0.097 0.000 1.146 16 P CA 0.618 63.696 63.100 -0.036 0.000 0.773 16 P CB 0.150 31.833 31.700 -0.027 0.000 0.772 17 A N -1.124 121.660 122.820 -0.060 0.000 2.119 17 A HA 0.079 4.400 4.320 0.003 0.000 0.216 17 A C 1.143 178.600 177.584 -0.212 0.000 1.152 17 A CA 0.551 52.517 52.037 -0.119 0.000 0.708 17 A CB -0.608 18.481 19.000 0.148 0.000 0.805 17 A HN 0.174 nan 8.150 nan 0.000 0.460 18 I N -0.212 120.225 120.570 -0.221 0.000 2.603 18 I HA 0.266 4.438 4.170 0.003 0.000 0.300 18 I C -0.808 174.987 176.117 -0.538 0.000 1.017 18 I CA -0.670 60.380 61.300 -0.417 0.000 1.098 18 I CB 2.032 39.696 38.000 -0.561 0.000 1.279 18 I HN 0.125 nan 8.210 nan 0.000 0.437 19 N N 4.313 122.682 118.700 -0.552 0.000 2.342 19 N HA 0.546 5.288 4.740 0.003 0.000 0.293 19 N C -1.530 173.686 175.510 -0.492 0.000 1.026 19 N CA -0.555 52.246 53.050 -0.414 0.000 0.857 19 N CB 1.631 39.985 38.487 -0.222 0.000 1.256 19 N HN 0.256 nan 8.380 nan 0.000 0.484 20 F N 1.311 121.227 119.950 -0.056 0.000 2.436 20 F HA 0.398 4.926 4.527 0.002 0.000 0.340 20 F C 0.312 176.084 175.800 -0.048 0.000 1.113 20 F CA -0.528 57.438 58.000 -0.057 0.000 1.022 20 F CB 1.475 40.440 39.000 -0.058 0.000 1.128 20 F HN 0.195 nan 8.300 nan 0.000 0.466 21 Q N 1.621 121.502 119.800 0.135 0.000 2.337 21 Q HA 0.604 4.946 4.340 0.003 0.000 0.270 21 Q C 0.326 176.346 176.000 0.033 0.000 1.043 21 Q CA -0.537 55.298 55.803 0.053 0.000 0.794 21 Q CB 2.532 31.280 28.738 0.017 0.000 1.281 21 Q HN 0.944 nan 8.270 nan 0.000 0.446 22 G N 2.424 111.229 108.800 0.007 0.000 2.525 22 G HA2 -0.268 3.693 3.960 0.003 0.000 0.248 22 G HA3 -0.268 3.693 3.960 0.003 0.000 0.248 22 G C -0.232 174.653 174.900 -0.025 0.000 1.238 22 G CA -0.084 45.006 45.100 -0.017 0.000 0.926 22 G HN 0.726 nan 8.290 nan 0.000 0.574 23 D N 0.941 121.317 120.400 -0.040 0.000 2.348 23 D HA 0.196 4.838 4.640 0.003 0.000 0.248 23 D C 1.380 177.638 176.300 -0.070 0.000 1.142 23 D CA 0.645 54.613 54.000 -0.053 0.000 0.904 23 D CB -0.278 40.491 40.800 -0.052 0.000 0.901 23 D HN 0.488 nan 8.370 nan 0.000 0.523 24 V N 0.623 120.493 119.914 -0.073 0.000 2.740 24 V HA 0.125 4.247 4.120 0.003 0.000 0.303 24 V C 0.950 176.888 176.094 -0.260 0.000 1.054 24 V CA 0.234 62.457 62.300 -0.129 0.000 1.106 24 V CB 1.163 32.955 31.823 -0.051 0.000 0.957 24 V HN -0.007 nan 8.190 nan 0.000 0.486 25 T N 3.088 117.485 114.554 -0.262 0.000 2.909 25 T HA 0.525 4.877 4.350 0.003 0.000 0.299 25 T C -0.708 173.836 174.700 -0.260 0.000 1.073 25 T CA -0.398 61.545 62.100 -0.262 0.000 0.999 25 T CB 1.958 70.742 68.868 -0.141 0.000 1.098 25 T HN 0.402 nan 8.240 nan 0.000 0.477 26 V N 4.169 123.941 119.914 -0.237 0.000 2.347 26 V HA 0.419 4.541 4.120 0.003 0.000 0.280 26 V C 0.212 176.281 176.094 -0.041 0.000 1.021 26 V CA -0.768 61.461 62.300 -0.117 0.000 0.847 26 V CB 0.935 32.716 31.823 -0.070 0.000 0.990 26 V HN 0.696 nan 8.190 nan 0.000 0.444 27 L N 3.611 124.835 121.223 0.002 0.000 2.464 27 L HA 0.203 4.545 4.340 0.003 0.000 0.264 27 L C 1.834 178.725 176.870 0.035 0.000 1.199 27 L CA 0.067 54.916 54.840 0.016 0.000 0.818 27 L CB 1.076 43.151 42.059 0.027 0.000 1.102 27 L HN 0.835 nan 8.230 nan 0.000 0.473 28 S N -0.113 115.602 115.700 0.026 0.000 2.547 28 S HA -0.129 4.343 4.470 0.003 0.000 0.235 28 S C 1.058 175.684 174.600 0.043 0.000 0.980 28 S CA 0.958 59.177 58.200 0.031 0.000 0.941 28 S CB -0.519 62.693 63.200 0.021 0.000 0.763 28 S HN 0.866 nan 8.310 nan 0.000 0.532 29 N N 0.407 119.138 118.700 0.052 0.000 2.236 29 N HA 0.288 5.029 4.740 0.003 0.000 0.196 29 N C 1.193 176.754 175.510 0.084 0.000 1.114 29 N CA 0.543 53.628 53.050 0.059 0.000 0.859 29 N CB -0.142 38.375 38.487 0.050 0.000 0.982 29 N HN 0.523 nan 8.380 nan 0.000 0.493 30 G N -0.480 108.386 108.800 0.110 0.000 2.176 30 G HA2 -0.278 3.684 3.960 0.003 0.000 0.232 30 G HA3 -0.278 3.684 3.960 0.003 0.000 0.232 30 G C -0.407 174.659 174.900 0.276 0.000 0.986 30 G CA -0.068 45.133 45.100 0.168 0.000 0.643 30 G HN 0.537 nan 8.290 nan 0.000 0.522 31 N N -0.306 118.519 118.700 0.209 0.000 2.445 31 N HA 0.620 5.361 4.740 0.003 0.000 0.264 31 N C -0.185 175.421 175.510 0.160 0.000 1.227 31 N CA -0.372 52.822 53.050 0.238 0.000 0.963 31 N CB 1.076 39.649 38.487 0.143 0.000 1.188 31 N HN 0.186 nan 8.380 nan 0.000 0.491 32 I N 1.219 121.837 120.570 0.081 0.000 2.354 32 I HA 0.113 4.285 4.170 0.003 0.000 0.292 32 I C -0.279 175.807 176.117 -0.051 0.000 0.989 32 I CA -0.384 60.871 61.300 -0.074 0.000 1.188 32 I CB 1.579 39.388 38.000 -0.318 0.000 1.342 32 I HN 0.430 nan 8.210 nan 0.000 0.457 33 Q N 6.059 125.826 119.800 -0.055 0.000 2.340 33 Q HA 0.355 4.697 4.340 0.003 0.000 0.259 33 Q C 0.156 176.135 176.000 -0.036 0.000 0.964 33 Q CA -0.455 55.332 55.803 -0.027 0.000 0.900 33 Q CB 1.469 30.191 28.738 -0.027 0.000 1.228 33 Q HN 0.746 nan 8.270 nan 0.000 0.449 34 L N 2.129 123.351 121.223 -0.001 0.000 2.072 34 L HA 0.018 4.359 4.340 0.003 0.000 0.205 34 L C 1.197 178.056 176.870 -0.017 0.000 1.079 34 L CA 1.033 55.861 54.840 -0.020 0.000 0.752 34 L CB -0.160 41.870 42.059 -0.048 0.000 0.906 34 L HN 0.681 nan 8.230 nan 0.000 0.436 35 T N -3.805 110.773 114.554 0.039 0.000 2.940 35 T HA 0.266 4.617 4.350 0.003 0.000 0.288 35 T C -0.241 174.451 174.700 -0.013 0.000 1.045 35 T CA -0.794 61.312 62.100 0.011 0.000 1.018 35 T CB 2.098 70.997 68.868 0.052 0.000 1.151 35 T HN -0.109 nan 8.240 nan 0.000 0.529 36 N N 1.133 119.810 118.700 -0.039 0.000 2.414 36 N HA 0.168 4.910 4.740 0.003 0.000 0.256 36 N C 0.475 175.936 175.510 -0.082 0.000 1.029 36 N CA -0.631 52.385 53.050 -0.056 0.000 0.948 36 N CB 0.841 39.295 38.487 -0.056 0.000 1.102 36 N HN 0.480 nan 8.380 nan 0.000 0.496 37 L N 3.326 124.494 121.223 -0.092 0.000 2.456 37 L HA 0.029 4.370 4.340 0.003 0.000 0.224 37 L C 1.549 178.309 176.870 -0.184 0.000 1.148 37 L CA 0.891 55.638 54.840 -0.155 0.000 0.825 37 L CB -0.474 41.518 42.059 -0.112 0.000 0.937 37 L HN 0.568 nan 8.230 nan 0.000 0.450 38 N N -1.111 117.524 118.700 -0.108 0.000 2.254 38 N HA 0.060 4.802 4.740 0.003 0.000 0.190 38 N C 0.359 175.832 175.510 -0.062 0.000 1.107 38 N CA 0.212 53.219 53.050 -0.071 0.000 0.869 38 N CB 0.731 39.197 38.487 -0.036 0.000 0.983 38 N HN 0.317 nan 8.380 nan 0.000 0.487 39 K N 0.705 121.059 120.400 -0.077 0.000 2.118 39 K HA 0.419 4.740 4.320 0.003 0.000 0.254 39 K C -0.453 176.106 176.600 -0.068 0.000 0.961 39 K CA -0.583 55.669 56.287 -0.058 0.000 0.876 39 K CB 2.627 35.095 32.500 -0.052 0.000 1.077 39 K HN -0.284 nan 8.250 nan 0.000 0.440 40 V N 2.745 122.633 119.914 -0.044 0.000 2.607 40 V HA 0.049 4.171 4.120 0.003 0.000 0.289 40 V C 0.478 176.548 176.094 -0.039 0.000 1.053 40 V CA -0.255 62.023 62.300 -0.036 0.000 0.996 40 V CB 0.708 32.523 31.823 -0.014 0.000 0.995 40 V HN 0.933 nan 8.190 nan 0.000 0.476 41 N N 1.711 120.386 118.700 -0.041 0.000 2.727 41 N HA -0.176 4.565 4.740 0.003 0.000 0.249 41 N C 0.339 175.819 175.510 -0.050 0.000 1.048 41 N CA 0.488 53.513 53.050 -0.041 0.000 0.714 41 N CB -0.321 38.148 38.487 -0.030 0.000 0.959 41 N HN 0.685 nan 8.380 nan 0.000 0.544 42 S N 0.167 115.833 115.700 -0.056 0.000 2.560 42 S HA 0.351 4.823 4.470 0.003 0.000 0.284 42 S C 0.053 174.613 174.600 -0.067 0.000 1.327 42 S CA -0.165 58.000 58.200 -0.058 0.000 1.055 42 S CB 0.820 63.985 63.200 -0.059 0.000 0.868 42 S HN 0.185 nan 8.310 nan 0.000 0.506 43 V N 3.341 123.213 119.914 -0.070 0.000 2.733 43 V HA 0.734 4.856 4.120 0.003 0.000 0.306 43 V C 0.373 176.422 176.094 -0.074 0.000 1.084 43 V CA -0.464 61.782 62.300 -0.090 0.000 0.905 43 V CB 1.849 33.612 31.823 -0.100 0.000 1.010 43 V HN 1.025 nan 8.190 nan 0.000 0.424 44 G N 3.937 112.689 108.800 -0.080 0.000 2.617 44 G HA2 0.815 4.776 3.960 0.003 0.000 0.306 44 G HA3 0.815 4.776 3.960 0.003 0.000 0.306 44 G C -1.187 173.694 174.900 -0.031 0.000 1.360 44 G CA -0.771 44.302 45.100 -0.045 0.000 0.983 44 G HN 0.569 nan 8.290 nan 0.000 0.496 45 R N 0.393 120.905 120.500 0.020 0.000 2.698 45 R HA 0.695 5.037 4.340 0.003 0.000 0.275 45 R C -1.824 174.526 176.300 0.085 0.000 1.001 45 R CA -0.909 55.225 56.100 0.058 0.000 0.896 45 R CB 2.818 33.153 30.300 0.060 0.000 1.218 45 R HN 0.461 nan 8.270 nan 0.000 0.462 46 V N 4.294 124.242 119.914 0.056 0.000 2.709 46 V HA 0.642 4.764 4.120 0.003 0.000 0.308 46 V C -1.492 174.542 176.094 -0.099 0.000 1.062 46 V CA -0.690 61.586 62.300 -0.039 0.000 0.901 46 V CB 1.949 33.755 31.823 -0.029 0.000 1.003 46 V HN 0.602 nan 8.190 nan 0.000 0.425 47 L N 5.721 126.857 121.223 -0.145 0.000 2.388 47 L HA 0.518 4.859 4.340 0.003 0.000 0.264 47 L C -1.201 175.654 176.870 -0.024 0.000 0.998 47 L CA -0.893 53.886 54.840 -0.102 0.000 0.817 47 L CB 2.112 44.093 42.059 -0.130 0.000 1.338 47 L HN 0.722 nan 8.230 nan 0.000 0.414 48 Y N 1.430 121.720 120.300 -0.017 0.000 2.465 48 Y HA 0.202 4.753 4.550 0.003 0.000 0.331 48 Y C 1.058 176.852 175.900 -0.177 0.000 1.102 48 Y CA -0.029 57.958 58.100 -0.189 0.000 1.358 48 Y CB 1.548 39.784 38.460 -0.373 0.000 1.213 48 Y HN 0.713 nan 8.280 nan 0.000 0.525 49 A N 6.704 129.146 122.820 -0.631 0.000 2.070 49 A HA -0.124 4.197 4.320 0.003 0.000 0.220 49 A C 1.148 178.433 177.584 -0.498 0.000 1.159 49 A CA 1.002 52.737 52.037 -0.503 0.000 0.656 49 A CB -0.480 18.262 19.000 -0.431 0.000 0.800 49 A HN 0.790 nan 8.150 nan 0.000 0.453 50 M N 1.420 120.551 119.600 -0.782 0.000 2.209 50 M HA 0.363 4.845 4.480 0.003 0.000 0.355 50 M C -2.692 173.547 176.300 -0.103 0.000 1.171 50 M CA -2.530 52.551 55.300 -0.365 0.000 1.069 50 M CB 1.590 33.998 32.600 -0.320 0.000 1.622 50 M HN -0.077 nan 8.290 nan 0.000 0.459 51 P HA 0.163 nan 4.420 nan 0.000 0.271 51 P C -1.232 176.127 177.300 0.097 0.000 1.218 51 P CA -0.317 62.789 63.100 0.010 0.000 0.780 51 P CB 0.808 32.492 31.700 -0.026 0.000 0.901 52 V N 3.715 123.721 119.914 0.153 0.000 2.495 52 V HA 0.356 4.478 4.120 0.003 0.000 0.298 52 V C 0.794 176.983 176.094 0.158 0.000 1.031 52 V CA -0.773 61.665 62.300 0.229 0.000 0.871 52 V CB 1.683 33.751 31.823 0.409 0.000 0.988 52 V HN 0.508 nan 8.190 nan 0.000 0.432 53 R N 3.581 124.157 120.500 0.128 0.000 2.235 53 R HA 0.293 4.634 4.340 0.003 0.000 0.338 53 R C 0.330 176.714 176.300 0.140 0.000 1.087 53 R CA -0.216 55.921 56.100 0.060 0.000 0.948 53 R CB 0.524 30.830 30.300 0.009 0.000 1.099 53 R HN 0.737 nan 8.270 nan 0.000 0.483 54 I N 5.041 125.720 120.570 0.181 0.000 2.876 54 I HA 0.048 4.219 4.170 0.003 0.000 0.264 54 I C -0.165 176.190 176.117 0.396 0.000 1.204 54 I CA 0.610 62.100 61.300 0.316 0.000 1.485 54 I CB 0.258 38.463 38.000 0.342 0.000 1.103 54 I HN 0.555 nan 8.210 nan 0.000 0.446 55 W N -1.499 119.870 121.300 0.115 0.000 3.137 55 W HA 0.585 5.247 4.660 0.003 0.000 0.324 55 W C -1.367 175.198 176.519 0.076 0.000 1.253 55 W CA -1.189 56.216 57.345 0.099 0.000 1.183 55 W CB 0.500 30.016 29.460 0.093 0.000 1.424 55 W HN -0.327 nan 8.180 nan 0.000 0.566 56 S N 0.909 116.741 115.700 0.219 0.000 2.519 56 S HA 0.361 4.833 4.470 0.003 0.000 0.309 56 S C 0.893 175.553 174.600 0.099 0.000 1.100 56 S CA 0.150 58.342 58.200 -0.013 0.000 1.059 56 S CB 1.537 64.764 63.200 0.045 0.000 1.008 56 S HN 0.539 nan 8.310 nan 0.000 0.478 57 S N 4.338 119.968 115.700 -0.117 0.000 2.461 57 S HA 0.046 4.518 4.470 0.003 0.000 0.228 57 S C 1.923 176.580 174.600 0.095 0.000 1.005 57 S CA 0.575 58.832 58.200 0.095 0.000 0.942 57 S CB -0.491 62.705 63.200 -0.007 0.000 0.776 57 S HN 0.831 nan 8.310 nan 0.000 0.514 58 A N 2.690 125.532 122.820 0.036 0.000 1.835 58 A HA -0.059 4.262 4.320 0.003 0.000 0.215 58 A C 2.602 180.225 177.584 0.064 0.000 1.199 58 A CA 2.430 54.490 52.037 0.039 0.000 0.615 58 A CB -1.621 17.388 19.000 0.014 0.000 0.838 58 A HN 0.728 nan 8.150 nan 0.000 0.444 59 T N -4.973 109.627 114.554 0.077 0.000 2.866 59 T HA 0.417 4.769 4.350 0.003 0.000 0.250 59 T C 1.549 176.318 174.700 0.115 0.000 1.033 59 T CA 1.466 63.617 62.100 0.085 0.000 1.145 59 T CB -0.104 68.811 68.868 0.077 0.000 0.866 59 T HN 1.788 nan 8.240 nan 0.000 0.434 60 G N 1.322 110.225 108.800 0.172 0.000 2.192 60 G HA2 -0.164 3.798 3.960 0.003 0.000 0.193 60 G HA3 -0.164 3.798 3.960 0.003 0.000 0.193 60 G C -0.182 174.836 174.900 0.196 0.000 0.999 60 G CA -0.258 44.964 45.100 0.203 0.000 0.659 60 G HN 0.683 nan 8.290 nan 0.000 0.503 61 N N -0.252 118.559 118.700 0.184 0.000 2.508 61 N HA 0.470 5.212 4.740 0.003 0.000 0.264 61 N C -0.279 175.383 175.510 0.252 0.000 1.216 61 N CA 0.008 53.160 53.050 0.171 0.000 0.943 61 N CB 1.718 40.284 38.487 0.132 0.000 1.113 61 N HN 0.077 nan 8.380 nan 0.000 0.447 62 V N 1.217 121.269 119.914 0.230 0.000 2.495 62 V HA 0.532 4.654 4.120 0.003 0.000 0.298 62 V C 0.237 176.495 176.094 0.273 0.000 1.031 62 V CA -0.930 61.546 62.300 0.294 0.000 0.871 62 V CB 1.343 33.327 31.823 0.268 0.000 0.988 62 V HN 0.796 nan 8.190 nan 0.000 0.432 63 A N 3.571 126.584 122.820 0.322 0.000 2.366 63 A HA 0.627 4.948 4.320 0.003 0.000 0.249 63 A C 0.420 178.218 177.584 0.358 0.000 1.084 63 A CA 0.023 52.240 52.037 0.301 0.000 0.794 63 A CB 0.415 19.612 19.000 0.329 0.000 1.034 63 A HN 0.737 nan 8.150 nan 0.000 0.491 64 S N -0.312 115.536 115.700 0.247 0.000 2.537 64 S HA 0.786 5.258 4.470 0.003 0.000 0.301 64 S C -0.850 173.862 174.600 0.187 0.000 1.092 64 S CA -0.313 57.985 58.200 0.164 0.000 1.048 64 S CB 0.677 63.895 63.200 0.031 0.000 1.053 64 S HN 0.774 nan 8.310 nan 0.000 0.501 65 F N 1.331 121.347 119.950 0.110 0.000 2.626 65 F HA 0.890 5.419 4.527 0.002 0.000 0.311 65 F C -1.537 174.197 175.800 -0.111 0.000 1.088 65 F CA -1.456 56.473 58.000 -0.119 0.000 0.949 65 F CB 1.006 39.886 39.000 -0.200 0.000 1.322 65 F HN 0.384 nan 8.300 nan 0.000 0.461 66 L N 1.758 122.972 121.223 -0.016 0.000 2.438 66 L HA 0.804 5.146 4.340 0.003 0.000 0.270 66 L C -1.108 175.692 176.870 -0.117 0.000 0.972 66 L CA 0.127 54.947 54.840 -0.033 0.000 0.831 66 L CB 2.065 44.069 42.059 -0.091 0.000 1.273 66 L HN 1.055 nan 8.230 nan 0.000 0.405 67 T N 2.541 117.141 114.554 0.076 0.000 2.923 67 T HA 0.820 5.172 4.350 0.003 0.000 0.311 67 T C -1.492 173.318 174.700 0.183 0.000 1.183 67 T CA 0.090 62.283 62.100 0.157 0.000 1.020 67 T CB 1.277 70.403 68.868 0.430 0.000 1.165 67 T HN 0.972 nan 8.240 nan 0.000 0.482 68 S N 3.162 119.018 115.700 0.260 0.000 2.541 68 S HA 0.928 5.399 4.470 0.003 0.000 0.271 68 S C -1.285 173.543 174.600 0.381 0.000 1.133 68 S CA -0.788 57.474 58.200 0.105 0.000 0.876 68 S CB 1.349 64.539 63.200 -0.016 0.000 1.105 68 S HN 0.921 nan 8.310 nan 0.000 0.470 69 F N -0.703 119.383 119.950 0.226 0.000 2.711 69 F HA 0.896 5.425 4.527 0.003 0.000 0.313 69 F C -0.774 175.076 175.800 0.083 0.000 1.141 69 F CA -0.644 57.496 58.000 0.234 0.000 0.941 69 F CB 1.169 40.312 39.000 0.239 0.000 1.349 69 F HN 0.849 nan 8.300 nan 0.000 0.464 70 S N 0.839 116.693 115.700 0.257 0.000 2.549 70 S HA 0.902 5.374 4.470 0.003 0.000 0.280 70 S C -1.306 173.375 174.600 0.134 0.000 1.109 70 S CA -0.637 57.577 58.200 0.023 0.000 0.905 70 S CB 2.153 65.324 63.200 -0.048 0.000 1.081 70 S HN 1.334 nan 8.310 nan 0.000 0.477 71 F N -0.790 119.169 119.950 0.015 0.000 2.726 71 F HA 0.916 5.444 4.527 0.003 0.000 0.324 71 F C -0.767 175.040 175.800 0.012 0.000 1.140 71 F CA -0.982 57.008 58.000 -0.016 0.000 0.964 71 F CB 1.210 40.161 39.000 -0.083 0.000 1.399 71 F HN 0.835 nan 8.300 nan 0.000 0.491 72 E N 1.194 121.606 120.200 0.354 0.000 2.335 72 E HA 0.480 4.831 4.350 0.003 0.000 0.280 72 E C -2.091 174.669 176.600 0.267 0.000 0.918 72 E CA -0.833 55.702 56.400 0.225 0.000 0.765 72 E CB 2.206 31.965 29.700 0.097 0.000 1.218 72 E HN 0.825 nan 8.360 nan 0.000 0.425 73 M N 3.610 123.346 119.600 0.228 0.000 2.253 73 M HA 0.412 4.893 4.480 0.003 0.000 0.314 73 M C -0.870 175.453 176.300 0.039 0.000 1.019 73 M CA -0.643 54.724 55.300 0.112 0.000 0.932 73 M CB 2.076 34.775 32.600 0.165 0.000 1.606 73 M HN 0.306 nan 8.290 nan 0.000 0.430 74 K N 1.935 122.320 120.400 -0.025 0.000 2.427 74 K HA 0.364 4.686 4.320 0.003 0.000 0.252 74 K C -1.406 175.175 176.600 -0.032 0.000 0.931 74 K CA -0.721 55.556 56.287 -0.015 0.000 0.793 74 K CB 1.647 34.144 32.500 -0.005 0.000 1.211 74 K HN 0.483 nan 8.250 nan 0.000 0.426 75 D N 3.206 123.601 120.400 -0.008 0.000 2.399 75 D HA 0.183 4.825 4.640 0.003 0.000 0.241 75 D C 0.055 176.365 176.300 0.016 0.000 1.133 75 D CA 0.200 54.204 54.000 0.007 0.000 0.890 75 D CB 0.624 41.435 40.800 0.019 0.000 1.201 75 D HN 0.532 nan 8.370 nan 0.000 0.432 76 I N -2.620 117.975 120.570 0.043 0.000 2.730 76 I HA 0.427 4.599 4.170 0.003 0.000 0.298 76 I C -0.202 175.978 176.117 0.106 0.000 1.089 76 I CA -1.170 60.174 61.300 0.073 0.000 1.041 76 I CB 2.139 40.188 38.000 0.081 0.000 1.235 76 I HN -0.008 nan 8.210 nan 0.000 0.423 77 K N 4.033 124.482 120.400 0.083 0.000 2.485 77 K HA -0.021 4.301 4.320 0.003 0.000 0.277 77 K C -0.050 176.558 176.600 0.014 0.000 0.990 77 K CA 0.869 57.181 56.287 0.042 0.000 0.994 77 K CB 0.245 32.759 32.500 0.023 0.000 0.906 77 K HN 0.908 nan 8.250 nan 0.000 0.488 78 D N 0.378 120.735 120.400 -0.072 0.000 2.880 78 D HA -0.242 4.399 4.640 0.003 0.000 0.198 78 D C -0.848 175.253 176.300 -0.332 0.000 1.059 78 D CA 1.559 55.422 54.000 -0.229 0.000 1.019 78 D CB -1.080 39.479 40.800 -0.402 0.000 1.112 78 D HN 0.423 nan 8.370 nan 0.000 0.424 79 Y N 0.425 120.725 120.300 -0.001 0.000 2.468 79 Y HA 0.429 4.980 4.550 0.002 0.000 0.342 79 Y C 0.489 176.393 175.900 0.005 0.000 1.021 79 Y CA -1.110 56.989 58.100 -0.003 0.000 1.079 79 Y CB 1.103 39.558 38.460 -0.009 0.000 1.226 79 Y HN -0.361 nan 8.280 nan 0.000 0.460 80 D N 4.388 124.894 120.400 0.176 0.000 2.401 80 D HA 0.130 4.771 4.640 0.003 0.000 0.254 80 D C -2.467 173.905 176.300 0.120 0.000 1.192 80 D CA -1.334 52.742 54.000 0.126 0.000 0.885 80 D CB 0.679 41.541 40.800 0.105 0.000 1.147 80 D HN 0.125 nan 8.370 nan 0.000 0.478 81 P HA 0.139 nan 4.420 nan 0.000 0.257 81 P C -1.171 176.203 177.300 0.123 0.000 1.359 81 P CA 0.287 63.438 63.100 0.085 0.000 1.239 81 P CB 0.260 32.005 31.700 0.076 0.000 1.549 82 A N 2.666 125.548 122.820 0.103 0.000 2.556 82 A HA 0.538 4.859 4.320 0.003 0.000 0.294 82 A C -0.130 177.561 177.584 0.177 0.000 1.091 82 A CA -0.484 51.636 52.037 0.138 0.000 0.704 82 A CB 1.230 20.236 19.000 0.010 0.000 1.300 82 A HN 0.221 nan 8.150 nan 0.000 0.406 83 D N -0.595 119.937 120.400 0.221 0.000 2.474 83 D HA 0.448 5.090 4.640 0.003 0.000 0.213 83 D C 0.601 177.031 176.300 0.215 0.000 1.120 83 D CA 1.376 55.489 54.000 0.189 0.000 0.836 83 D CB 0.995 41.855 40.800 0.101 0.000 1.019 83 D HN 1.284 nan 8.370 nan 0.000 0.507 84 G N 0.111 109.078 108.800 0.278 0.000 2.371 84 G HA2 0.012 3.973 3.960 0.003 0.000 0.663 84 G HA3 0.012 3.973 3.960 0.003 0.000 0.663 84 G C -1.369 173.505 174.900 -0.043 0.000 1.311 84 G CA -1.003 44.215 45.100 0.195 0.000 0.985 84 G HN 0.038 nan 8.290 nan 0.000 0.566 85 I N 0.103 120.675 120.570 0.003 0.000 2.797 85 I HA 0.774 4.946 4.170 0.003 0.000 0.307 85 I C -0.107 176.063 176.117 0.089 0.000 1.033 85 I CA -1.113 60.145 61.300 -0.071 0.000 1.071 85 I CB 2.231 40.071 38.000 -0.267 0.000 1.255 85 I HN 0.646 nan 8.210 nan 0.000 0.445 86 I N 3.861 124.490 120.570 0.099 0.000 2.571 86 I HA 0.337 4.509 4.170 0.003 0.000 0.289 86 I C -1.600 174.666 176.117 0.248 0.000 1.115 86 I CA -0.638 60.757 61.300 0.158 0.000 1.045 86 I CB 2.070 40.061 38.000 -0.016 0.000 1.238 86 I HN 0.468 nan 8.210 nan 0.000 0.424 87 F N 9.993 130.028 119.950 0.140 0.000 2.421 87 F HA 0.578 5.107 4.527 0.003 0.000 0.358 87 F C -1.133 174.652 175.800 -0.025 0.000 1.115 87 F CA -0.620 57.280 58.000 -0.167 0.000 1.160 87 F CB 0.516 39.458 39.000 -0.096 0.000 1.123 87 F HN 0.308 nan 8.300 nan 0.000 0.508 88 F N 5.487 124.876 119.950 -0.935 0.000 2.640 88 F HA 0.836 5.365 4.527 0.002 0.000 0.324 88 F C -1.800 173.518 175.800 -0.803 0.000 1.077 88 F CA -1.836 55.755 58.000 -0.681 0.000 0.965 88 F CB 1.255 40.005 39.000 -0.416 0.000 1.351 88 F HN 0.205 nan 8.300 nan 0.000 0.487 89 I N 2.065 122.358 120.570 -0.462 0.000 2.478 89 I HA 0.764 4.936 4.170 0.003 0.000 0.287 89 I C -0.574 175.414 176.117 -0.214 0.000 1.042 89 I CA -0.862 60.051 61.300 -0.645 0.000 1.067 89 I CB 1.433 39.035 38.000 -0.663 0.000 1.233 89 I HN 1.008 nan 8.210 nan 0.000 0.431 90 A N 7.155 129.850 122.820 -0.208 0.000 2.530 90 A HA 0.970 5.291 4.320 0.003 0.000 0.288 90 A C -2.915 174.550 177.584 -0.199 0.000 1.172 90 A CA -1.791 50.190 52.037 -0.094 0.000 0.733 90 A CB 1.528 20.599 19.000 0.119 0.000 1.320 90 A HN 0.378 nan 8.150 nan 0.000 0.419 91 P HA 0.099 nan 4.420 nan 0.000 0.269 91 P C 0.498 177.722 177.300 -0.126 0.000 1.215 91 P CA 0.073 63.055 63.100 -0.198 0.000 0.780 91 P CB 0.494 32.055 31.700 -0.231 0.000 0.898 92 E N 1.249 121.387 120.200 -0.103 0.000 2.171 92 E HA -0.274 4.078 4.350 0.003 0.000 0.197 92 E C 0.760 177.320 176.600 -0.066 0.000 0.997 92 E CA 1.626 57.976 56.400 -0.083 0.000 0.810 92 E CB -0.117 29.541 29.700 -0.070 0.000 0.738 92 E HN 0.536 nan 8.360 nan 0.000 0.467 93 D N -0.580 119.787 120.400 -0.055 0.000 2.349 93 D HA -0.059 4.583 4.640 0.003 0.000 0.224 93 D C 0.498 176.778 176.300 -0.035 0.000 1.029 93 D CA 0.113 54.089 54.000 -0.040 0.000 0.879 93 D CB -0.438 40.346 40.800 -0.028 0.000 0.906 93 D HN -0.155 nan 8.370 nan 0.000 0.528 94 T N 0.654 115.186 114.554 -0.037 0.000 2.903 94 T HA 0.004 4.355 4.350 0.003 0.000 0.299 94 T C -0.366 174.321 174.700 -0.021 0.000 1.041 94 T CA 0.459 62.547 62.100 -0.020 0.000 1.138 94 T CB 0.192 69.074 68.868 0.024 0.000 1.040 94 T HN 0.145 nan 8.240 nan 0.000 0.524 95 Q N 2.815 122.592 119.800 -0.038 0.000 2.534 95 Q HA 0.384 4.725 4.340 0.003 0.000 0.290 95 Q C -0.416 175.534 176.000 -0.084 0.000 0.991 95 Q CA -0.795 54.979 55.803 -0.047 0.000 0.783 95 Q CB 1.581 30.296 28.738 -0.038 0.000 1.470 95 Q HN 0.700 nan 8.270 nan 0.000 0.406 96 I N 2.718 123.237 120.570 -0.086 0.000 2.683 96 I HA 0.030 4.201 4.170 0.003 0.000 0.286 96 I C -1.867 174.194 176.117 -0.093 0.000 1.175 96 I CA -1.131 60.099 61.300 -0.117 0.000 1.429 96 I CB 0.006 37.951 38.000 -0.093 0.000 1.371 96 I HN 0.191 nan 8.210 nan 0.000 0.569 97 P HA -0.082 nan 4.420 nan 0.000 0.263 97 P C 0.417 177.685 177.300 -0.053 0.000 1.175 97 P CA 0.141 63.197 63.100 -0.073 0.000 0.761 97 P CB 0.715 32.366 31.700 -0.083 0.000 0.794 98 A N 3.994 126.793 122.820 -0.036 0.000 1.881 98 A HA -0.130 4.191 4.320 0.003 0.000 0.219 98 A C 1.634 179.203 177.584 -0.026 0.000 1.215 98 A CA 2.153 54.174 52.037 -0.027 0.000 0.648 98 A CB -1.456 17.533 19.000 -0.018 0.000 0.832 98 A HN 0.643 nan 8.150 nan 0.000 0.455 99 G N -0.720 108.067 108.800 -0.023 0.000 4.912 99 G HA2 0.407 4.369 3.960 0.003 0.000 0.307 99 G HA3 0.407 4.369 3.960 0.003 0.000 0.307 99 G C 0.022 174.909 174.900 -0.023 0.000 1.381 99 G CA 0.613 45.701 45.100 -0.020 0.000 1.057 99 G HN 0.464 nan 8.290 nan 0.000 0.593 100 S N 0.682 116.360 115.700 -0.036 0.000 2.702 100 S HA -0.057 4.414 4.470 0.003 0.000 0.314 100 S C 1.793 176.374 174.600 -0.032 0.000 1.244 100 S CA -0.004 58.169 58.200 -0.044 0.000 1.058 100 S CB -0.116 63.042 63.200 -0.070 0.000 0.783 100 S HN 0.605 nan 8.310 nan 0.000 0.503 101 I N 3.325 123.883 120.570 -0.020 0.000 3.578 101 I HA 0.346 4.517 4.170 0.003 0.000 0.295 101 I C 1.254 177.360 176.117 -0.018 0.000 1.280 101 I CA 0.255 61.550 61.300 -0.008 0.000 1.347 101 I CB -1.104 36.906 38.000 0.017 0.000 1.051 101 I HN 0.844 nan 8.210 nan 0.000 0.460 102 G N 1.750 110.527 108.800 -0.038 0.000 2.556 102 G HA2 -0.139 3.823 3.960 0.003 0.000 0.283 102 G HA3 -0.139 3.823 3.960 0.003 0.000 0.283 102 G C 0.746 175.632 174.900 -0.025 0.000 1.177 102 G CA 0.320 45.388 45.100 -0.053 0.000 0.978 102 G HN 1.462 nan 8.290 nan 0.000 0.554 103 G N -1.030 107.755 108.800 -0.025 0.000 2.614 103 G HA2 0.141 4.103 3.960 0.003 0.000 0.303 103 G HA3 0.141 4.103 3.960 0.003 0.000 0.303 103 G C 1.947 176.877 174.900 0.049 0.000 1.270 103 G CA 2.246 47.345 45.100 -0.002 0.000 0.988 103 G HN 2.493 nan 8.290 nan 0.000 0.551 104 G N -0.433 108.456 108.800 0.150 0.000 2.653 104 G HA2 0.163 4.124 3.960 0.003 0.000 0.212 104 G HA3 0.163 4.124 3.960 0.003 0.000 0.212 104 G C 1.784 176.783 174.900 0.166 0.000 1.138 104 G CA 2.261 47.528 45.100 0.279 0.000 0.782 104 G HN 1.880 nan 8.290 nan 0.000 0.535 105 T N -1.743 112.842 114.554 0.052 0.000 3.067 105 T HA 0.142 4.494 4.350 0.003 0.000 0.261 105 T C 1.648 176.232 174.700 -0.193 0.000 1.110 105 T CA 0.536 62.557 62.100 -0.131 0.000 1.113 105 T CB -0.163 68.644 68.868 -0.102 0.000 0.917 105 T HN 0.425 nan 8.240 nan 0.000 0.499 106 L N 0.020 121.158 121.223 -0.141 0.000 4.625 106 L HA -0.246 4.095 4.340 0.003 0.000 0.428 106 L C 1.469 178.172 176.870 -0.279 0.000 1.129 106 L CA 0.559 55.284 54.840 -0.192 0.000 0.978 106 L CB -2.145 39.801 42.059 -0.188 0.000 2.043 106 L HN 0.710 nan 8.230 nan 0.000 0.847 107 G N -0.968 107.671 108.800 -0.269 0.000 2.159 107 G HA2 -0.262 3.699 3.960 0.003 0.000 0.256 107 G HA3 -0.262 3.699 3.960 0.003 0.000 0.256 107 G C 0.449 175.083 174.900 -0.443 0.000 0.977 107 G CA 0.562 45.483 45.100 -0.298 0.000 0.652 107 G HN 1.084 nan 8.290 nan 0.000 0.531 108 V N -2.355 117.220 119.914 -0.564 0.000 3.451 108 V HA 0.683 4.805 4.120 0.003 0.000 0.288 108 V C 0.777 176.572 176.094 -0.499 0.000 1.502 108 V CA 1.203 63.031 62.300 -0.786 0.000 1.026 108 V CB 0.344 31.262 31.823 -1.509 0.000 0.840 108 V HN 1.491 nan 8.190 nan 0.000 0.437 109 S N 1.061 116.577 115.700 -0.307 0.000 2.671 109 S HA 0.699 5.170 4.470 0.003 0.000 0.299 109 S C -0.636 173.911 174.600 -0.089 0.000 1.116 109 S CA -0.034 58.102 58.200 -0.107 0.000 0.912 109 S CB 2.184 65.335 63.200 -0.082 0.000 1.130 109 S HN 0.553 nan 8.310 nan 0.000 0.501 110 D N -0.017 120.361 120.400 -0.037 0.000 2.451 110 D HA 0.290 4.931 4.640 0.003 0.000 0.259 110 D C 1.107 177.411 176.300 0.007 0.000 1.201 110 D CA -0.404 53.587 54.000 -0.015 0.000 1.028 110 D CB -0.639 40.162 40.800 0.002 0.000 1.095 110 D HN 0.406 nan 8.370 nan 0.000 0.539 111 T N -0.882 113.699 114.554 0.045 0.000 2.778 111 T HA -0.110 4.242 4.350 0.003 0.000 0.269 111 T C 1.201 176.022 174.700 0.202 0.000 1.050 111 T CA 1.127 63.293 62.100 0.110 0.000 1.137 111 T CB -0.104 68.806 68.868 0.071 0.000 0.860 111 T HN 0.332 nan 8.240 nan 0.000 0.468 112 K N 0.341 120.825 120.400 0.140 0.000 2.444 112 K HA 0.284 4.606 4.320 0.003 0.000 0.193 112 K C 1.397 178.109 176.600 0.186 0.000 1.024 112 K CA 0.483 56.887 56.287 0.195 0.000 1.077 112 K CB -0.049 32.513 32.500 0.102 0.000 0.833 112 K HN 0.405 nan 8.250 nan 0.000 0.517 113 G N 1.185 109.975 108.800 -0.017 0.000 2.160 113 G HA2 -0.247 3.714 3.960 0.003 0.000 0.244 113 G HA3 -0.247 3.714 3.960 0.003 0.000 0.244 113 G C 0.130 174.961 174.900 -0.115 0.000 1.022 113 G CA 0.263 45.165 45.100 -0.331 0.000 0.741 113 G HN 0.575 nan 8.290 nan 0.000 0.508 114 A N -0.944 121.861 122.820 -0.026 0.000 2.311 114 A HA 1.102 5.423 4.320 0.003 0.000 0.334 114 A C 0.699 178.325 177.584 0.071 0.000 1.139 114 A CA 0.316 52.354 52.037 0.001 0.000 0.830 114 A CB 1.922 20.913 19.000 -0.014 0.000 1.234 114 A HN 2.078 nan 8.150 nan 0.000 0.483 115 G N -0.966 107.889 108.800 0.092 0.000 2.430 115 G HA2 0.464 4.426 3.960 0.003 0.000 0.300 115 G HA3 0.464 4.426 3.960 0.003 0.000 0.300 115 G C -1.650 173.325 174.900 0.124 0.000 1.330 115 G CA -0.623 44.604 45.100 0.213 0.000 0.813 115 G HN 0.987 nan 8.290 nan 0.000 0.487 116 H N -0.139 119.002 119.070 0.118 0.000 2.697 116 H HA 0.620 5.178 4.556 0.003 0.000 0.270 116 H C -0.835 174.567 175.328 0.124 0.000 1.188 116 H CA -0.895 55.157 56.048 0.007 0.000 1.322 116 H CB 0.216 29.988 29.762 0.016 0.000 1.405 116 H HN 0.587 nan 8.280 nan 0.000 0.502 117 F N 1.564 121.575 119.950 0.101 0.000 2.799 117 F HA 0.489 5.018 4.527 0.002 0.000 0.316 117 F C -2.476 173.326 175.800 0.003 0.000 1.155 117 F CA -1.113 56.885 58.000 -0.003 0.000 0.916 117 F CB 0.569 39.531 39.000 -0.063 0.000 1.294 117 F HN -0.002 nan 8.300 nan 0.000 0.447 118 V N 1.241 121.238 119.914 0.137 0.000 2.588 118 V HA 0.970 5.091 4.120 0.003 0.000 0.304 118 V C -0.069 176.149 176.094 0.207 0.000 1.042 118 V CA 0.040 62.379 62.300 0.064 0.000 0.877 118 V CB 1.264 33.092 31.823 0.008 0.000 0.996 118 V HN 1.385 nan 8.190 nan 0.000 0.425 119 G N 2.566 111.512 108.800 0.244 0.000 2.623 119 G HA2 0.620 4.582 3.960 0.003 0.000 0.290 119 G HA3 0.620 4.582 3.960 0.003 0.000 0.290 119 G C -1.960 173.067 174.900 0.212 0.000 1.437 119 G CA -0.509 44.723 45.100 0.220 0.000 0.798 119 G HN 0.539 nan 8.290 nan 0.000 0.488 120 V N 1.076 121.135 119.914 0.242 0.000 2.409 120 V HA 0.513 4.635 4.120 0.003 0.000 0.291 120 V C -0.069 175.975 176.094 -0.083 0.000 1.020 120 V CA -0.717 61.651 62.300 0.113 0.000 0.848 120 V CB 0.890 32.878 31.823 0.274 0.000 0.990 120 V HN 0.939 nan 8.190 nan 0.000 0.430 121 E N 3.802 123.845 120.200 -0.261 0.000 2.222 121 E HA 0.732 5.084 4.350 0.003 0.000 0.267 121 E C -1.606 174.564 176.600 -0.716 0.000 0.963 121 E CA -0.819 55.408 56.400 -0.289 0.000 0.837 121 E CB 1.926 31.575 29.700 -0.086 0.000 1.183 121 E HN 0.423 nan 8.360 nan 0.000 0.403 122 F N 0.999 120.887 119.950 -0.103 0.000 2.564 122 F HA 0.231 4.759 4.527 0.001 0.000 0.368 122 F C -0.461 175.349 175.800 0.017 0.000 1.127 122 F CA -0.967 56.933 58.000 -0.166 0.000 1.170 122 F CB 1.183 40.019 39.000 -0.274 0.000 1.397 122 F HN 0.399 nan 8.300 nan 0.000 0.493 123 D N 1.539 121.934 120.400 -0.008 0.000 2.280 123 D HA 0.153 4.795 4.640 0.003 0.000 0.243 123 D C 0.855 177.200 176.300 0.075 0.000 1.129 123 D CA 0.078 54.047 54.000 -0.053 0.000 0.848 123 D CB 1.566 42.148 40.800 -0.362 0.000 1.107 123 D HN 0.500 nan 8.370 nan 0.000 0.471 124 T N 1.284 115.969 114.554 0.218 0.000 3.174 124 T HA 0.206 4.558 4.350 0.003 0.000 0.269 124 T C -0.246 174.626 174.700 0.286 0.000 1.017 124 T CA -0.490 61.754 62.100 0.240 0.000 0.899 124 T CB -0.461 68.549 68.868 0.237 0.000 1.077 124 T HN 0.338 nan 8.240 nan 0.000 0.552 125 Y N 0.549 120.946 120.300 0.162 0.000 2.436 125 Y HA 0.537 5.089 4.550 0.003 0.000 0.327 125 Y C -0.996 175.021 175.900 0.196 0.000 1.138 125 Y CA -1.058 57.134 58.100 0.153 0.000 1.042 125 Y CB 2.006 40.542 38.460 0.128 0.000 1.302 125 Y HN 0.047 nan 8.280 nan 0.000 0.439 126 S N 4.651 120.037 115.700 -0.523 0.000 2.400 126 S HA 0.360 4.832 4.470 0.003 0.000 0.295 126 S C -1.092 173.385 174.600 -0.205 0.000 1.113 126 S CA -0.474 57.587 58.200 -0.232 0.000 1.064 126 S CB -0.632 62.433 63.200 -0.224 0.000 0.990 126 S HN 0.662 nan 8.310 nan 0.000 0.502 127 N N 2.909 121.662 118.700 0.089 0.000 2.527 127 N HA 0.167 4.908 4.740 0.003 0.000 0.236 127 N C 1.086 176.592 175.510 -0.006 0.000 0.999 127 N CA -0.416 52.697 53.050 0.105 0.000 0.935 127 N CB 1.450 40.045 38.487 0.179 0.000 1.132 127 N HN 0.567 nan 8.380 nan 0.000 0.511 128 S N 1.466 117.142 115.700 -0.041 0.000 2.400 128 S HA -0.268 4.203 4.470 0.003 0.000 0.232 128 S C 1.641 176.192 174.600 -0.081 0.000 1.025 128 S CA 0.960 59.130 58.200 -0.049 0.000 0.993 128 S CB -0.220 62.955 63.200 -0.041 0.000 0.808 128 S HN 0.710 nan 8.310 nan 0.000 0.478 129 E N 0.904 120.986 120.200 -0.197 0.000 2.265 129 E HA -0.180 4.171 4.350 0.003 0.000 0.196 129 E C 0.473 176.921 176.600 -0.253 0.000 0.996 129 E CA 1.051 57.262 56.400 -0.314 0.000 0.832 129 E CB -0.530 28.842 29.700 -0.546 0.000 0.756 129 E HN 0.746 nan 8.360 nan 0.000 0.491 130 Y N 0.802 121.133 120.300 0.052 0.000 2.636 130 Y HA 0.311 4.862 4.550 0.002 0.000 0.260 130 Y C 0.054 175.975 175.900 0.036 0.000 1.177 130 Y CA -1.187 56.944 58.100 0.051 0.000 1.209 130 Y CB -0.181 38.325 38.460 0.076 0.000 1.166 130 Y HN -0.110 nan 8.280 nan 0.000 0.531 131 N N 0.872 119.640 118.700 0.114 0.000 2.735 131 N HA -0.199 4.543 4.740 0.003 0.000 0.248 131 N C -1.026 174.497 175.510 0.022 0.000 1.083 131 N CA 0.995 54.076 53.050 0.052 0.000 0.703 131 N CB -0.932 37.585 38.487 0.050 0.000 1.005 131 N HN 0.353 nan 8.380 nan 0.000 0.550 132 D N 0.839 121.257 120.400 0.030 0.000 2.414 132 D HA 0.205 4.847 4.640 0.003 0.000 0.242 132 D C -1.703 174.505 176.300 -0.153 0.000 1.129 132 D CA -0.737 53.227 54.000 -0.061 0.000 0.885 132 D CB 0.528 41.359 40.800 0.051 0.000 1.198 132 D HN 0.138 nan 8.370 nan 0.000 0.437 133 P HA 0.095 nan 4.420 nan 0.000 0.271 133 P C -1.983 175.235 177.300 -0.137 0.000 1.233 133 P CA -0.996 61.970 63.100 -0.224 0.000 0.789 133 P CB -0.089 31.438 31.700 -0.288 0.000 0.951 134 P HA -0.054 nan 4.420 nan 0.000 0.230 134 P C 0.490 177.795 177.300 0.009 0.000 1.158 134 P CA 1.296 64.376 63.100 -0.033 0.000 0.769 134 P CB -0.149 31.537 31.700 -0.023 0.000 0.807 135 T N -4.317 110.278 114.554 0.068 0.000 2.807 135 T HA 0.399 4.750 4.350 0.003 0.000 0.277 135 T C -0.340 174.543 174.700 0.304 0.000 1.006 135 T CA -0.880 61.297 62.100 0.129 0.000 1.006 135 T CB 0.690 69.622 68.868 0.106 0.000 1.274 135 T HN -0.314 nan 8.240 nan 0.000 0.569 136 D N 1.684 122.230 120.400 0.244 0.000 2.378 136 D HA 0.333 4.975 4.640 0.003 0.000 0.238 136 D C 0.300 176.886 176.300 0.478 0.000 1.180 136 D CA 0.727 54.907 54.000 0.300 0.000 0.895 136 D CB 0.099 40.980 40.800 0.135 0.000 1.192 136 D HN 0.835 nan 8.370 nan 0.000 0.438 137 H N -3.042 116.296 119.070 0.446 0.000 2.987 137 H HA 0.444 5.001 4.556 0.002 0.000 0.316 137 H C -1.598 173.868 175.328 0.232 0.000 1.380 137 H CA -0.939 55.315 56.048 0.344 0.000 1.160 137 H CB -0.146 29.728 29.762 0.186 0.000 1.865 137 H HN 0.103 nan 8.280 nan 0.000 0.521 138 V N 0.574 120.558 119.914 0.117 0.000 2.547 138 V HA 0.706 4.828 4.120 0.003 0.000 0.299 138 V C 0.635 176.698 176.094 -0.052 0.000 1.040 138 V CA 0.153 62.319 62.300 -0.224 0.000 0.913 138 V CB 1.486 33.097 31.823 -0.354 0.000 0.992 138 V HN 1.028 nan 8.190 nan 0.000 0.449 139 G N 3.462 112.188 108.800 -0.124 0.000 2.660 139 G HA2 0.687 4.649 3.960 0.003 0.000 0.294 139 G HA3 0.687 4.649 3.960 0.003 0.000 0.294 139 G C -1.480 173.411 174.900 -0.014 0.000 1.369 139 G CA -0.598 44.509 45.100 0.012 0.000 0.912 139 G HN 0.395 nan 8.290 nan 0.000 0.479 140 I N 1.706 122.297 120.570 0.036 0.000 2.330 140 I HA 0.335 4.506 4.170 0.003 0.000 0.289 140 I C -1.047 175.106 176.117 0.060 0.000 1.001 140 I CA -0.895 60.441 61.300 0.060 0.000 1.193 140 I CB 1.357 39.398 38.000 0.068 0.000 1.345 140 I HN 0.258 nan 8.210 nan 0.000 0.461 141 D N 6.108 126.556 120.400 0.081 0.000 2.381 141 D HA 0.395 5.037 4.640 0.003 0.000 0.235 141 D C -0.423 175.836 176.300 -0.069 0.000 1.068 141 D CA -0.127 53.909 54.000 0.059 0.000 0.832 141 D CB 2.497 43.435 40.800 0.230 0.000 1.101 141 D HN 0.081 nan 8.370 nan 0.000 0.515 142 V N 3.990 123.808 119.914 -0.160 0.000 2.305 142 V HA 0.240 4.362 4.120 0.003 0.000 0.275 142 V C 0.261 176.131 176.094 -0.374 0.000 1.020 142 V CA -0.851 61.305 62.300 -0.241 0.000 0.811 142 V CB 0.680 32.435 31.823 -0.114 0.000 1.031 142 V HN 0.545 nan 8.190 nan 0.000 0.439 143 N N 1.608 119.878 118.700 -0.716 0.000 2.800 143 N HA -0.179 4.563 4.740 0.003 0.000 0.250 143 N C 0.035 175.232 175.510 -0.522 0.000 1.078 143 N CA 1.613 54.243 53.050 -0.700 0.000 0.804 143 N CB -0.773 37.511 38.487 -0.339 0.000 1.135 143 N HN 0.865 nan 8.380 nan 0.000 0.565 144 S N -1.485 113.934 115.700 -0.469 0.000 2.565 144 S HA 0.455 4.926 4.470 0.003 0.000 0.274 144 S C 0.494 175.118 174.600 0.040 0.000 1.144 144 S CA -0.167 57.964 58.200 -0.114 0.000 0.849 144 S CB 1.288 64.432 63.200 -0.094 0.000 1.103 144 S HN 0.327 nan 8.310 nan 0.000 0.455 145 V N 0.129 120.064 119.914 0.035 0.000 3.623 145 V HA 0.390 4.512 4.120 0.003 0.000 0.271 145 V C 0.442 176.557 176.094 0.034 0.000 1.248 145 V CA 0.809 63.120 62.300 0.018 0.000 1.156 145 V CB -0.472 31.269 31.823 -0.137 0.000 0.870 145 V HN 0.735 nan 8.190 nan 0.000 0.453 146 D N 1.879 122.297 120.400 0.031 0.000 2.524 146 D HA 0.219 4.860 4.640 0.003 0.000 0.222 146 D C 0.310 176.639 176.300 0.047 0.000 1.142 146 D CA 0.057 54.103 54.000 0.076 0.000 0.973 146 D CB 0.205 41.056 40.800 0.085 0.000 1.025 146 D HN 0.410 nan 8.370 nan 0.000 0.519 147 S N 1.461 117.200 115.700 0.065 0.000 2.599 147 S HA -0.061 4.410 4.470 0.003 0.000 0.303 147 S C 1.758 176.377 174.600 0.031 0.000 1.267 147 S CA -0.615 57.618 58.200 0.055 0.000 1.055 147 S CB 1.520 64.769 63.200 0.082 0.000 0.790 147 S HN 0.360 nan 8.310 nan 0.000 0.500 148 V N 2.718 122.645 119.914 0.021 0.000 2.427 148 V HA -0.011 4.111 4.120 0.003 0.000 0.248 148 V C 1.050 177.157 176.094 0.022 0.000 1.051 148 V CA 1.618 63.926 62.300 0.013 0.000 1.048 148 V CB -0.286 31.540 31.823 0.005 0.000 0.666 148 V HN 0.771 nan 8.190 nan 0.000 0.456 149 K N -0.509 119.911 120.400 0.033 0.000 2.542 149 K HA 0.459 4.781 4.320 0.003 0.000 0.259 149 K C -0.897 175.732 176.600 0.049 0.000 0.932 149 K CA -0.232 56.076 56.287 0.035 0.000 0.820 149 K CB 2.301 34.822 32.500 0.035 0.000 1.345 149 K HN 0.243 nan 8.250 nan 0.000 0.432 150 T N -1.414 113.171 114.554 0.051 0.000 2.887 150 T HA 0.680 5.032 4.350 0.003 0.000 0.292 150 T C -1.380 173.373 174.700 0.088 0.000 1.087 150 T CA -0.755 61.396 62.100 0.085 0.000 1.009 150 T CB 1.775 70.698 68.868 0.090 0.000 1.203 150 T HN 0.284 nan 8.240 nan 0.000 0.518 151 V N 2.024 122.018 119.914 0.133 0.000 2.851 151 V HA 0.618 4.740 4.120 0.003 0.000 0.307 151 V C -2.771 173.458 176.094 0.225 0.000 1.129 151 V CA -2.295 60.088 62.300 0.139 0.000 0.932 151 V CB 2.447 34.334 31.823 0.106 0.000 1.024 151 V HN 0.926 nan 8.190 nan 0.000 0.426 152 P HA 0.227 nan 4.420 nan 0.000 0.268 152 P C -1.355 176.168 177.300 0.371 0.000 1.208 152 P CA 0.426 63.679 63.100 0.254 0.000 0.777 152 P CB 0.382 32.179 31.700 0.163 0.000 0.875 153 W N 2.216 123.601 121.300 0.141 0.000 2.874 153 W HA 0.499 5.163 4.660 0.007 0.000 0.403 153 W C -2.056 174.540 176.519 0.127 0.000 1.144 153 W CA -0.350 57.079 57.345 0.140 0.000 1.175 153 W CB 1.100 30.665 29.460 0.174 0.000 1.483 153 W HN 0.308 nan 8.180 nan 0.000 0.591 154 N N 1.647 119.878 118.700 -0.782 0.000 2.519 154 N HA 0.341 5.083 4.740 0.003 0.000 0.291 154 N C -2.062 172.734 175.510 -1.189 0.000 1.107 154 N CA -0.295 52.340 53.050 -0.691 0.000 0.904 154 N CB 2.084 40.384 38.487 -0.313 0.000 1.500 154 N HN 0.420 nan 8.380 nan 0.000 0.510 155 S N 2.822 117.949 115.700 -0.955 0.000 2.489 155 S HA 0.514 4.986 4.470 0.003 0.000 0.277 155 S C -0.674 173.749 174.600 -0.294 0.000 1.230 155 S CA -0.400 57.375 58.200 -0.709 0.000 1.053 155 S CB 0.200 63.206 63.200 -0.322 0.000 0.955 155 S HN 0.345 nan 8.310 nan 0.000 0.488 156 V N 5.181 124.980 119.914 -0.191 0.000 2.384 156 V HA 0.384 4.506 4.120 0.003 0.000 0.287 156 V C 0.500 176.575 176.094 -0.031 0.000 1.020 156 V CA -0.740 61.502 62.300 -0.096 0.000 0.850 156 V CB 1.536 33.303 31.823 -0.093 0.000 0.987 156 V HN 0.962 nan 8.190 nan 0.000 0.436 157 S N 4.272 119.960 115.700 -0.021 0.000 2.515 157 S HA 0.397 4.869 4.470 0.003 0.000 0.285 157 S C 1.346 175.948 174.600 0.002 0.000 1.265 157 S CA 0.834 59.034 58.200 -0.000 0.000 1.079 157 S CB -0.144 63.056 63.200 -0.001 0.000 0.877 157 S HN 1.855 nan 8.310 nan 0.000 0.493 158 G N 3.094 111.902 108.800 0.013 0.000 2.199 158 G HA2 -0.168 3.794 3.960 0.003 0.000 0.254 158 G HA3 -0.168 3.794 3.960 0.003 0.000 0.254 158 G C 0.313 175.217 174.900 0.006 0.000 0.982 158 G CA 0.098 45.204 45.100 0.011 0.000 0.632 158 G HN 1.472 nan 8.290 nan 0.000 0.529 159 A N -0.096 122.725 122.820 0.002 0.000 2.371 159 A HA 0.679 5.001 4.320 0.003 0.000 0.257 159 A C 0.519 178.084 177.584 -0.032 0.000 1.089 159 A CA 0.351 52.380 52.037 -0.014 0.000 0.794 159 A CB 1.012 20.000 19.000 -0.019 0.000 1.029 159 A HN 1.131 nan 8.150 nan 0.000 0.488 160 V N 2.886 122.764 119.914 -0.059 0.000 2.439 160 V HA 0.369 4.490 4.120 0.003 0.000 0.282 160 V C -0.017 175.957 176.094 -0.199 0.000 1.039 160 V CA -0.315 61.918 62.300 -0.113 0.000 0.913 160 V CB 1.246 33.024 31.823 -0.075 0.000 0.983 160 V HN 0.610 nan 8.190 nan 0.000 0.460 161 V N 5.506 125.164 119.914 -0.428 0.000 2.513 161 V HA 0.501 4.623 4.120 0.003 0.000 0.299 161 V C -0.064 175.714 176.094 -0.526 0.000 1.035 161 V CA -0.976 61.014 62.300 -0.516 0.000 0.889 161 V CB 1.825 33.178 31.823 -0.783 0.000 0.988 161 V HN 0.814 nan 8.190 nan 0.000 0.440 162 K N 3.216 123.427 120.400 -0.315 0.000 2.221 162 K HA 0.819 5.141 4.320 0.003 0.000 0.258 162 K C -1.434 174.992 176.600 -0.290 0.000 0.944 162 K CA -0.685 55.442 56.287 -0.267 0.000 0.823 162 K CB 2.506 34.913 32.500 -0.154 0.000 1.113 162 K HN 0.409 nan 8.250 nan 0.000 0.431 163 V N 1.617 121.268 119.914 -0.437 0.000 2.876 163 V HA 0.437 4.559 4.120 0.003 0.000 0.312 163 V C -0.695 175.137 176.094 -0.436 0.000 1.085 163 V CA -0.716 61.306 62.300 -0.463 0.000 0.945 163 V CB 2.395 33.770 31.823 -0.746 0.000 1.017 163 V HN 0.828 nan 8.190 nan 0.000 0.428 164 T N 2.940 117.367 114.554 -0.212 0.000 2.879 164 T HA 0.667 5.019 4.350 0.003 0.000 0.290 164 T C -0.863 173.827 174.700 -0.015 0.000 0.993 164 T CA -0.475 61.558 62.100 -0.111 0.000 0.975 164 T CB 1.658 70.487 68.868 -0.065 0.000 0.981 164 T HN 0.381 nan 8.240 nan 0.000 0.439 165 V N 4.483 124.426 119.914 0.048 0.000 2.531 165 V HA 0.579 4.700 4.120 0.003 0.000 0.301 165 V C -0.538 175.640 176.094 0.139 0.000 1.034 165 V CA -0.837 61.556 62.300 0.155 0.000 0.865 165 V CB 1.760 33.769 31.823 0.309 0.000 0.995 165 V HN 0.824 nan 8.190 nan 0.000 0.424 166 I N 4.569 125.177 120.570 0.063 0.000 2.436 166 I HA 0.429 4.600 4.170 0.003 0.000 0.289 166 I C -1.437 174.598 176.117 -0.138 0.000 1.010 166 I CA -0.756 60.516 61.300 -0.047 0.000 1.098 166 I CB 1.946 39.909 38.000 -0.061 0.000 1.266 166 I HN 0.661 nan 8.210 nan 0.000 0.434 167 Y N 5.485 125.461 120.300 -0.541 0.000 2.345 167 Y HA 0.326 4.878 4.550 0.002 0.000 0.331 167 Y C -0.531 175.147 175.900 -0.370 0.000 0.959 167 Y CA -0.890 56.834 58.100 -0.628 0.000 1.204 167 Y CB 1.143 38.804 38.460 -1.333 0.000 1.135 167 Y HN 0.531 nan 8.280 nan 0.000 0.477 168 D N 3.472 123.430 120.400 -0.736 0.000 2.411 168 D HA 0.099 4.741 4.640 0.003 0.000 0.225 168 D C 1.054 176.962 176.300 -0.653 0.000 1.156 168 D CA 0.337 54.031 54.000 -0.510 0.000 0.874 168 D CB 1.072 41.678 40.800 -0.323 0.000 1.034 168 D HN 0.583 nan 8.370 nan 0.000 0.502 169 S N 2.168 117.644 115.700 -0.374 0.000 2.402 169 S HA -0.262 4.210 4.470 0.003 0.000 0.233 169 S C 1.936 176.457 174.600 -0.132 0.000 1.030 169 S CA 1.460 59.560 58.200 -0.167 0.000 1.003 169 S CB -0.376 62.869 63.200 0.075 0.000 0.813 169 S HN 0.379 nan 8.310 nan 0.000 0.477 170 S N 1.796 117.419 115.700 -0.128 0.000 2.371 170 S HA -0.100 4.372 4.470 0.003 0.000 0.224 170 S C 2.052 176.595 174.600 -0.095 0.000 1.029 170 S CA 1.771 59.922 58.200 -0.081 0.000 0.978 170 S CB -1.125 62.039 63.200 -0.060 0.000 0.833 170 S HN 0.892 nan 8.310 nan 0.000 0.466 171 T N -1.544 112.925 114.554 -0.141 0.000 3.081 171 T HA 0.311 4.662 4.350 0.003 0.000 0.250 171 T C 0.519 175.133 174.700 -0.143 0.000 1.100 171 T CA 0.254 62.283 62.100 -0.119 0.000 1.038 171 T CB -0.523 68.277 68.868 -0.114 0.000 0.962 171 T HN 0.528 nan 8.240 nan 0.000 0.516 172 K N 1.220 121.477 120.400 -0.238 0.000 3.069 172 K HA -0.129 4.193 4.320 0.003 0.000 0.267 172 K C -0.617 175.855 176.600 -0.214 0.000 1.082 172 K CA 0.748 56.897 56.287 -0.230 0.000 0.782 172 K CB -2.454 30.054 32.500 0.013 0.000 1.230 172 K HN 0.496 nan 8.250 nan 0.000 0.488 173 T N 0.999 115.345 114.554 -0.346 0.000 2.845 173 T HA 0.474 4.825 4.350 0.003 0.000 0.288 173 T C -0.217 174.374 174.700 -0.182 0.000 0.980 173 T CA -0.718 61.275 62.100 -0.178 0.000 1.071 173 T CB 1.402 70.187 68.868 -0.138 0.000 0.941 173 T HN 0.232 nan 8.240 nan 0.000 0.487 174 L N 3.817 125.081 121.223 0.068 0.000 2.319 174 L HA 0.639 4.980 4.340 0.003 0.000 0.281 174 L C -0.195 176.743 176.870 0.113 0.000 1.005 174 L CA -0.138 54.824 54.840 0.203 0.000 0.828 174 L CB 1.188 43.455 42.059 0.347 0.000 1.227 174 L HN 0.737 nan 8.230 nan 0.000 0.415 175 S N 3.952 119.699 115.700 0.079 0.000 2.513 175 S HA 0.909 5.380 4.470 0.003 0.000 0.299 175 S C -0.892 173.762 174.600 0.090 0.000 1.087 175 S CA -0.736 57.502 58.200 0.063 0.000 1.012 175 S CB 1.893 65.104 63.200 0.018 0.000 1.044 175 S HN 0.414 nan 8.310 nan 0.000 0.485 176 V N 1.173 121.139 119.914 0.087 0.000 2.656 176 V HA 0.873 4.995 4.120 0.003 0.000 0.307 176 V C -0.135 175.995 176.094 0.061 0.000 1.051 176 V CA -0.740 61.617 62.300 0.095 0.000 0.893 176 V CB 1.478 33.374 31.823 0.122 0.000 0.999 176 V HN 1.256 nan 8.190 nan 0.000 0.426 177 A N 4.166 127.013 122.820 0.045 0.000 2.340 177 A HA 0.825 5.146 4.320 0.003 0.000 0.297 177 A C -0.868 176.729 177.584 0.021 0.000 1.195 177 A CA -0.500 51.554 52.037 0.029 0.000 0.769 177 A CB 1.286 20.291 19.000 0.008 0.000 1.163 177 A HN 0.710 nan 8.150 nan 0.000 0.472 178 V N 2.266 122.209 119.914 0.048 0.000 2.398 178 V HA 0.475 4.596 4.120 0.003 0.000 0.286 178 V C 0.232 176.364 176.094 0.063 0.000 1.026 178 V CA -0.322 62.009 62.300 0.052 0.000 0.868 178 V CB 1.585 33.462 31.823 0.090 0.000 0.982 178 V HN 0.819 nan 8.190 nan 0.000 0.443 179 T N 5.045 119.609 114.554 0.018 0.000 2.781 179 T HA 0.288 4.639 4.350 0.003 0.000 0.305 179 T C 0.300 175.029 174.700 0.048 0.000 1.001 179 T CA -0.404 61.712 62.100 0.026 0.000 0.950 179 T CB -0.121 68.737 68.868 -0.017 0.000 0.955 179 T HN 0.621 nan 8.240 nan 0.000 0.471 180 N N 2.825 121.590 118.700 0.110 0.000 2.340 180 N HA -0.031 4.711 4.740 0.003 0.000 0.236 180 N C 1.274 176.806 175.510 0.037 0.000 1.296 180 N CA -0.102 53.016 53.050 0.113 0.000 0.896 180 N CB 0.851 39.415 38.487 0.128 0.000 1.127 180 N HN 0.695 nan 8.380 nan 0.000 0.442 181 D N 0.165 120.574 120.400 0.016 0.000 2.219 181 D HA -0.207 4.435 4.640 0.003 0.000 0.205 181 D C 0.972 177.271 176.300 -0.001 0.000 0.970 181 D CA 1.180 55.176 54.000 -0.006 0.000 0.851 181 D CB -0.514 40.277 40.800 -0.016 0.000 0.943 181 D HN 0.767 nan 8.370 nan 0.000 0.488 182 N N -0.679 118.025 118.700 0.006 0.000 2.515 182 N HA 0.030 4.771 4.740 0.003 0.000 0.185 182 N C 1.556 177.074 175.510 0.012 0.000 1.109 182 N CA 0.875 53.929 53.050 0.007 0.000 0.903 182 N CB 0.313 38.803 38.487 0.007 0.000 0.969 182 N HN 0.274 nan 8.380 nan 0.000 0.450 183 G N 0.090 108.900 108.800 0.017 0.000 2.284 183 G HA2 -0.236 3.726 3.960 0.003 0.000 0.216 183 G HA3 -0.236 3.726 3.960 0.003 0.000 0.216 183 G C -0.544 174.373 174.900 0.029 0.000 1.009 183 G CA 0.120 45.231 45.100 0.017 0.000 0.625 183 G HN 0.442 nan 8.290 nan 0.000 0.501 184 D N 1.497 121.921 120.400 0.040 0.000 2.382 184 D HA 0.507 5.149 4.640 0.003 0.000 0.240 184 D C 1.128 177.472 176.300 0.074 0.000 1.146 184 D CA 0.703 54.736 54.000 0.054 0.000 0.897 184 D CB 1.185 42.021 40.800 0.060 0.000 1.197 184 D HN 0.858 nan 8.370 nan 0.000 0.432 185 I N -2.683 117.930 120.570 0.072 0.000 2.648 185 I HA 0.569 4.740 4.170 0.003 0.000 0.304 185 I C -0.471 175.710 176.117 0.106 0.000 1.009 185 I CA -0.636 60.713 61.300 0.082 0.000 1.114 185 I CB 2.215 40.245 38.000 0.051 0.000 1.293 185 I HN -0.035 nan 8.210 nan 0.000 0.449 186 T N 2.550 117.177 114.554 0.122 0.000 2.841 186 T HA 0.601 4.953 4.350 0.003 0.000 0.285 186 T C -0.241 174.511 174.700 0.086 0.000 0.991 186 T CA -0.572 61.607 62.100 0.132 0.000 0.966 186 T CB 1.612 70.610 68.868 0.217 0.000 0.962 186 T HN 0.935 nan 8.240 nan 0.000 0.438 187 T N 0.672 115.269 114.554 0.071 0.000 2.916 187 T HA 0.864 5.215 4.350 0.003 0.000 0.292 187 T C -0.831 173.899 174.700 0.051 0.000 1.055 187 T CA -0.904 61.228 62.100 0.054 0.000 1.009 187 T CB 1.746 70.639 68.868 0.043 0.000 1.118 187 T HN 0.678 nan 8.240 nan 0.000 0.497 188 I N 0.642 121.239 120.570 0.046 0.000 2.743 188 I HA 0.658 4.830 4.170 0.003 0.000 0.292 188 I C -1.702 174.443 176.117 0.047 0.000 1.343 188 I CA -0.835 60.491 61.300 0.044 0.000 1.038 188 I CB 1.658 39.681 38.000 0.037 0.000 1.311 188 I HN 1.200 nan 8.210 nan 0.000 0.426 189 A N 5.383 128.228 122.820 0.043 0.000 2.498 189 A HA 0.892 5.214 4.320 0.003 0.000 0.298 189 A C -1.388 176.223 177.584 0.045 0.000 1.075 189 A CA -0.456 51.607 52.037 0.044 0.000 0.714 189 A CB 2.146 21.162 19.000 0.026 0.000 1.299 189 A HN 0.643 nan 8.150 nan 0.000 0.407 190 Q N 0.304 120.137 119.800 0.055 0.000 2.438 190 Q HA 0.499 4.840 4.340 0.003 0.000 0.272 190 Q C -2.120 173.918 176.000 0.064 0.000 0.994 190 Q CA -0.409 55.426 55.803 0.053 0.000 0.887 190 Q CB 1.927 30.701 28.738 0.061 0.000 1.432 190 Q HN 0.767 nan 8.270 nan 0.000 0.392 191 V N 3.608 123.549 119.914 0.044 0.000 2.488 191 V HA 0.584 4.706 4.120 0.003 0.000 0.277 191 V C -0.559 175.580 176.094 0.075 0.000 1.046 191 V CA -0.181 62.147 62.300 0.047 0.000 0.986 191 V CB 1.123 32.955 31.823 0.015 0.000 0.989 191 V HN 0.613 nan 8.190 nan 0.000 0.475 192 V N 3.907 123.903 119.914 0.135 0.000 2.567 192 V HA 0.312 4.433 4.120 0.003 0.000 0.298 192 V C -0.620 175.576 176.094 0.171 0.000 1.047 192 V CA -0.782 61.596 62.300 0.129 0.000 0.880 192 V CB 2.031 33.934 31.823 0.133 0.000 1.009 192 V HN 0.824 nan 8.190 nan 0.000 0.429 193 D N 4.132 124.582 120.400 0.082 0.000 2.422 193 D HA 0.295 4.937 4.640 0.003 0.000 0.227 193 D C 1.098 177.398 176.300 0.000 0.000 1.190 193 D CA -0.016 54.017 54.000 0.055 0.000 0.905 193 D CB 1.128 41.920 40.800 -0.013 0.000 1.034 193 D HN 0.465 nan 8.370 nan 0.000 0.507 194 L N 3.209 124.445 121.223 0.023 0.000 2.083 194 L HA -0.131 4.211 4.340 0.003 0.000 0.209 194 L C 2.350 179.131 176.870 -0.149 0.000 1.083 194 L CA 0.851 55.667 54.840 -0.039 0.000 0.752 194 L CB -0.235 41.794 42.059 -0.051 0.000 0.899 194 L HN 0.403 nan 8.230 nan 0.000 0.433 195 K N 0.435 120.646 120.400 -0.314 0.000 2.209 195 K HA -0.151 4.171 4.320 0.003 0.000 0.204 195 K C 1.908 178.087 176.600 -0.702 0.000 1.048 195 K CA 1.237 56.980 56.287 -0.908 0.000 0.940 195 K CB 0.103 32.170 32.500 -0.722 0.000 0.729 195 K HN 0.289 nan 8.250 nan 0.000 0.451 196 A N 0.461 123.087 122.820 -0.323 0.000 2.044 196 A HA 0.047 4.369 4.320 0.003 0.000 0.213 196 A C 1.413 178.944 177.584 -0.088 0.000 1.169 196 A CA 0.481 52.403 52.037 -0.192 0.000 0.724 196 A CB 0.198 19.119 19.000 -0.132 0.000 0.840 196 A HN 0.096 nan 8.150 nan 0.000 0.463 197 K N -0.669 119.703 120.400 -0.046 0.000 2.358 197 K HA 0.446 4.767 4.320 0.003 0.000 0.200 197 K C -0.398 176.310 176.600 0.180 0.000 1.030 197 K CA 0.268 56.577 56.287 0.037 0.000 1.097 197 K CB 0.442 32.944 32.500 0.005 0.000 0.862 197 K HN 0.408 nan 8.250 nan 0.000 0.534 198 L N 1.325 122.639 121.223 0.151 0.000 2.469 198 L HA 0.406 4.748 4.340 0.003 0.000 0.256 198 L C -2.599 174.501 176.870 0.383 0.000 1.006 198 L CA -2.280 52.675 54.840 0.191 0.000 0.832 198 L CB 2.490 44.595 42.059 0.077 0.000 1.421 198 L HN -0.201 nan 8.230 nan 0.000 0.410 199 P HA 0.109 nan 4.420 nan 0.000 0.273 199 P C -0.103 177.331 177.300 0.223 0.000 1.250 199 P CA -0.173 63.088 63.100 0.268 0.000 0.793 199 P CB 0.773 32.514 31.700 0.068 0.000 1.011 200 E N -0.171 119.856 120.200 -0.290 0.000 2.110 200 E HA -0.133 4.219 4.350 0.003 0.000 0.193 200 E C 0.343 176.774 176.600 -0.281 0.000 0.988 200 E CA 1.128 57.045 56.400 -0.805 0.000 0.804 200 E CB -0.085 29.065 29.700 -0.917 0.000 0.745 200 E HN 0.364 nan 8.360 nan 0.000 0.458 201 R N 0.724 121.132 120.500 -0.154 0.000 2.338 201 R HA 0.323 4.665 4.340 0.003 0.000 0.317 201 R C -0.457 175.802 176.300 -0.068 0.000 0.968 201 R CA -0.457 55.596 56.100 -0.078 0.000 0.849 201 R CB 1.832 32.088 30.300 -0.073 0.000 1.128 201 R HN -0.058 nan 8.270 nan 0.000 0.448 202 V N -1.281 118.594 119.914 -0.065 0.000 3.164 202 V HA 0.660 4.781 4.120 0.003 0.000 0.313 202 V C -0.767 175.220 176.094 -0.179 0.000 1.188 202 V CA -1.082 61.121 62.300 -0.162 0.000 1.058 202 V CB 2.359 34.027 31.823 -0.258 0.000 1.110 202 V HN 0.571 nan 8.190 nan 0.000 0.453 203 K N 0.382 120.604 120.400 -0.297 0.000 2.375 203 K HA 0.662 4.984 4.320 0.003 0.000 0.249 203 K C -2.011 174.271 176.600 -0.531 0.000 0.942 203 K CA -0.305 55.831 56.287 -0.250 0.000 0.806 203 K CB 2.442 34.838 32.500 -0.173 0.000 1.227 203 K HN 0.607 nan 8.250 nan 0.000 0.430 204 F N 0.108 119.878 119.950 -0.301 0.000 2.508 204 F HA 0.636 5.164 4.527 0.002 0.000 0.325 204 F C 0.771 176.238 175.800 -0.554 0.000 1.090 204 F CA -0.002 57.723 58.000 -0.458 0.000 0.945 204 F CB 2.325 41.216 39.000 -0.182 0.000 1.156 204 F HN 0.700 nan 8.300 nan 0.000 0.463 205 G N 1.448 109.637 108.800 -1.020 0.000 2.490 205 G HA2 0.559 4.521 3.960 0.003 0.000 0.308 205 G HA3 0.559 4.521 3.960 0.003 0.000 0.308 205 G C -2.234 171.869 174.900 -1.328 0.000 1.286 205 G CA -0.736 43.753 45.100 -1.018 0.000 0.825 205 G HN 0.283 nan 8.290 nan 0.000 0.479 206 F N -0.008 119.684 119.950 -0.430 0.000 2.563 206 F HA 0.819 5.348 4.527 0.003 0.000 0.316 206 F C 0.450 176.268 175.800 0.030 0.000 1.076 206 F CA -0.802 57.075 58.000 -0.205 0.000 0.921 206 F CB 2.748 41.546 39.000 -0.337 0.000 1.209 206 F HN 0.510 nan 8.300 nan 0.000 0.462 207 S N 1.264 117.093 115.700 0.214 0.000 2.549 207 S HA 0.937 5.409 4.470 0.003 0.000 0.280 207 S C -1.331 173.197 174.600 -0.120 0.000 1.109 207 S CA -0.318 57.888 58.200 0.011 0.000 0.905 207 S CB 1.488 64.578 63.200 -0.184 0.000 1.081 207 S HN 1.015 nan 8.310 nan 0.000 0.477 208 A N 2.015 124.708 122.820 -0.212 0.000 2.556 208 A HA 0.941 5.262 4.320 0.003 0.000 0.294 208 A C -0.583 176.803 177.584 -0.331 0.000 1.091 208 A CA -0.431 51.364 52.037 -0.403 0.000 0.704 208 A CB 1.552 20.130 19.000 -0.703 0.000 1.300 208 A HN 1.597 nan 8.150 nan 0.000 0.406 209 S N -0.579 114.920 115.700 -0.334 0.000 2.638 209 S HA 0.944 5.416 4.470 0.003 0.000 0.274 209 S C -0.144 174.413 174.600 -0.071 0.000 1.157 209 S CA -0.157 57.943 58.200 -0.167 0.000 0.826 209 S CB 1.309 64.430 63.200 -0.131 0.000 1.139 209 S HN 2.250 nan 8.310 nan 0.000 0.474 210 G N -0.071 108.708 108.800 -0.034 0.000 2.866 210 G HA2 0.786 4.748 3.960 0.003 0.000 0.289 210 G HA3 0.786 4.748 3.960 0.003 0.000 0.289 210 G C -0.584 174.289 174.900 -0.045 0.000 1.396 210 G CA -0.180 44.911 45.100 -0.014 0.000 0.848 210 G HN 1.553 nan 8.290 nan 0.000 0.515 211 S N -1.566 114.101 115.700 -0.055 0.000 3.255 211 S HA 0.517 4.989 4.470 0.003 0.000 0.305 211 S C 1.171 175.749 174.600 -0.037 0.000 1.067 211 S CA -0.186 57.983 58.200 -0.051 0.000 0.966 211 S CB 0.813 63.971 63.200 -0.071 0.000 1.366 211 S HN 0.708 nan 8.310 nan 0.000 0.717 212 L N 0.457 121.674 121.223 -0.009 0.000 2.084 212 L HA 0.328 4.670 4.340 0.003 0.000 0.202 212 L C 2.179 179.125 176.870 0.126 0.000 1.074 212 L CA 1.707 56.568 54.840 0.036 0.000 0.757 212 L CB -0.866 41.213 42.059 0.033 0.000 0.918 212 L HN 0.887 nan 8.230 nan 0.000 0.444 213 G N -1.262 107.603 108.800 0.108 0.000 2.744 213 G HA2 0.097 4.059 3.960 0.003 0.000 0.211 213 G HA3 0.097 4.059 3.960 0.003 0.000 0.211 213 G C 0.696 175.727 174.900 0.218 0.000 1.146 213 G CA 0.404 45.617 45.100 0.187 0.000 0.787 213 G HN 0.452 nan 8.290 nan 0.000 0.534 214 G N 0.551 109.390 108.800 0.065 0.000 2.547 214 G HA2 0.617 4.579 3.960 0.003 0.000 0.327 214 G HA3 0.617 4.579 3.960 0.003 0.000 0.327 214 G C -0.524 174.368 174.900 -0.013 0.000 1.118 214 G CA -0.705 44.394 45.100 -0.001 0.000 1.022 214 G HN 0.281 nan 8.290 nan 0.000 0.464 215 R N 1.726 122.224 120.500 -0.003 0.000 2.604 215 R HA 0.564 4.906 4.340 0.003 0.000 0.270 215 R C -0.878 175.381 176.300 -0.069 0.000 1.052 215 R CA -0.913 55.115 56.100 -0.121 0.000 0.902 215 R CB 2.295 32.334 30.300 -0.435 0.000 1.233 215 R HN 0.712 nan 8.270 nan 0.000 0.455 216 Q N 2.110 121.835 119.800 -0.124 0.000 2.575 216 Q HA 0.443 4.784 4.340 0.003 0.000 0.290 216 Q C -1.259 174.537 176.000 -0.340 0.000 0.963 216 Q CA -0.962 54.722 55.803 -0.198 0.000 0.783 216 Q CB 1.547 30.160 28.738 -0.208 0.000 1.467 216 Q HN 0.523 nan 8.270 nan 0.000 0.402 217 I N 1.923 122.338 120.570 -0.259 0.000 2.496 217 I HA 0.188 4.360 4.170 0.003 0.000 0.285 217 I C -0.717 175.210 176.117 -0.316 0.000 1.080 217 I CA -0.192 60.991 61.300 -0.196 0.000 1.404 217 I CB 0.350 38.303 38.000 -0.078 0.000 1.403 217 I HN 0.535 nan 8.210 nan 0.000 0.539 218 H N 6.449 125.520 119.070 0.002 0.000 2.860 218 H HA 0.559 5.117 4.556 0.003 0.000 0.312 218 H C -0.997 174.323 175.328 -0.012 0.000 0.995 218 H CA -0.453 55.593 56.048 -0.003 0.000 1.311 218 H CB 1.020 30.760 29.762 -0.037 0.000 1.478 218 H HN 0.371 nan 8.280 nan 0.000 0.508 219 L N 3.835 125.128 121.223 0.117 0.000 2.346 219 L HA 0.460 4.802 4.340 0.003 0.000 0.276 219 L C -0.669 176.243 176.870 0.069 0.000 1.006 219 L CA -1.022 53.864 54.840 0.077 0.000 0.817 219 L CB 1.789 43.900 42.059 0.085 0.000 1.272 219 L HN 0.499 nan 8.230 nan 0.000 0.421 220 I N 2.896 123.460 120.570 -0.010 0.000 2.330 220 I HA 0.338 4.509 4.170 0.003 0.000 0.289 220 I C 0.823 177.060 176.117 0.200 0.000 1.001 220 I CA -0.058 61.203 61.300 -0.064 0.000 1.193 220 I CB 1.331 39.097 38.000 -0.390 0.000 1.345 220 I HN 0.692 nan 8.210 nan 0.000 0.461 221 R N 3.022 123.671 120.500 0.248 0.000 2.146 221 R HA 0.171 4.512 4.340 0.003 0.000 0.206 221 R C 0.237 176.735 176.300 0.329 0.000 1.049 221 R CA 0.447 56.716 56.100 0.281 0.000 1.029 221 R CB 0.361 30.754 30.300 0.155 0.000 0.949 221 R HN 0.762 nan 8.270 nan 0.000 0.471 222 S N -1.512 114.401 115.700 0.355 0.000 2.596 222 S HA 0.522 4.993 4.470 0.003 0.000 0.270 222 S C -2.060 172.909 174.600 0.616 0.000 1.155 222 S CA -0.985 57.418 58.200 0.339 0.000 0.827 222 S CB 2.171 65.492 63.200 0.201 0.000 1.130 222 S HN 0.257 nan 8.310 nan 0.000 0.467 223 W N 1.967 123.526 121.300 0.431 0.000 3.615 223 W HA 0.651 5.313 4.660 0.003 0.000 0.319 223 W C -1.471 175.340 176.519 0.486 0.000 1.172 223 W CA -0.340 57.352 57.345 0.579 0.000 1.240 223 W CB 1.463 31.409 29.460 0.810 0.000 1.313 223 W HN 1.248 nan 8.180 nan 0.000 0.487 224 S N 4.721 120.655 115.700 0.390 0.000 2.542 224 S HA 0.900 5.372 4.470 0.003 0.000 0.293 224 S C -1.529 172.902 174.600 -0.282 0.000 1.089 224 S CA -0.596 57.570 58.200 -0.058 0.000 0.961 224 S CB 2.680 65.858 63.200 -0.036 0.000 1.062 224 S HN 0.698 nan 8.310 nan 0.000 0.483 225 F N 0.634 119.987 119.950 -0.995 0.000 2.641 225 F HA 0.696 5.224 4.527 0.002 0.000 0.308 225 F C -1.458 173.826 175.800 -0.861 0.000 1.105 225 F CA -0.017 57.363 58.000 -1.033 0.000 0.964 225 F CB 2.049 39.965 39.000 -1.807 0.000 1.294 225 F HN 0.771 nan 8.300 nan 0.000 0.442 226 T N 3.101 116.961 114.554 -1.156 0.000 3.032 226 T HA 0.596 4.947 4.350 0.003 0.000 0.312 226 T C -1.367 172.849 174.700 -0.807 0.000 1.078 226 T CA -0.834 60.811 62.100 -0.759 0.000 1.028 226 T CB 1.502 70.141 68.868 -0.381 0.000 1.091 226 T HN 0.716 nan 8.240 nan 0.000 0.457 227 S N 1.445 116.883 115.700 -0.436 0.000 2.548 227 S HA 0.870 5.342 4.470 0.003 0.000 0.286 227 S C -0.903 173.690 174.600 -0.011 0.000 1.098 227 S CA -0.801 57.304 58.200 -0.159 0.000 0.930 227 S CB 2.070 65.288 63.200 0.029 0.000 1.070 227 S HN 0.542 nan 8.310 nan 0.000 0.480 228 T N 2.775 117.354 114.554 0.042 0.000 2.879 228 T HA 0.548 4.900 4.350 0.003 0.000 0.290 228 T C -1.335 173.420 174.700 0.091 0.000 0.993 228 T CA -0.472 61.657 62.100 0.049 0.000 0.975 228 T CB 1.202 70.077 68.868 0.012 0.000 0.981 228 T HN 0.700 nan 8.240 nan 0.000 0.439 229 L N 4.569 125.848 121.223 0.095 0.000 2.322 229 L HA 0.597 4.938 4.340 0.003 0.000 0.281 229 L C -0.756 176.161 176.870 0.078 0.000 1.014 229 L CA -0.847 54.058 54.840 0.109 0.000 0.815 229 L CB 0.674 42.808 42.059 0.125 0.000 1.247 229 L HN 0.497 nan 8.230 nan 0.000 0.421 230 I N 4.787 125.403 120.570 0.077 0.000 2.406 230 I HA 0.111 4.282 4.170 0.003 0.000 0.293 230 I C 0.858 177.010 176.117 0.058 0.000 1.101 230 I CA 0.165 61.499 61.300 0.056 0.000 1.334 230 I CB -0.087 37.943 38.000 0.050 0.000 1.421 230 I HN 0.763 nan 8.210 nan 0.000 0.513 231 T N 2.250 116.833 114.554 0.047 0.000 2.849 231 T HA 0.203 4.554 4.350 0.003 0.000 0.284 231 T C 0.848 175.570 174.700 0.036 0.000 1.004 231 T CA -0.555 61.571 62.100 0.042 0.000 1.021 231 T CB 1.160 70.049 68.868 0.035 0.000 1.013 231 T HN 0.605 nan 8.240 nan 0.000 0.527 232 T N 0.000 114.574 114.554 0.034 0.000 3.816 232 T HA 0.000 4.352 4.350 0.003 0.000 0.228 232 T CA 0.000 62.117 62.100 0.029 0.000 1.349 232 T CB 0.000 68.883 68.868 0.026 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658