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 1v6k_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 0.000 177.599 177.584 0.026 0.000 1.274 1 A CA 0.000 52.050 52.037 0.022 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 E N 1.152 121.374 120.200 0.037 0.000 2.035 2 E HA 0.528 4.880 4.350 0.003 0.000 0.271 2 E C -0.811 175.819 176.600 0.049 0.000 0.953 2 E CA -0.075 56.351 56.400 0.044 0.000 0.777 2 E CB 0.708 30.439 29.700 0.053 0.000 1.104 2 E HN 0.540 nan 8.360 nan 0.000 0.408 3 T N 3.019 117.594 114.554 0.035 0.000 2.823 3 T HA 0.372 4.724 4.350 0.003 0.000 0.279 3 T C -0.709 174.015 174.700 0.039 0.000 0.998 3 T CA -0.516 61.599 62.100 0.025 0.000 0.994 3 T CB 1.454 70.318 68.868 -0.007 0.000 0.960 3 T HN 0.174 nan 8.240 nan 0.000 0.448 4 V N 2.883 122.829 119.914 0.053 0.000 2.409 4 V HA 0.731 4.852 4.120 0.003 0.000 0.291 4 V C -0.166 175.936 176.094 0.013 0.000 1.020 4 V CA -0.551 61.804 62.300 0.093 0.000 0.848 4 V CB 1.688 33.627 31.823 0.193 0.000 0.990 4 V HN 0.889 nan 8.190 nan 0.000 0.430 5 S N 5.367 121.052 115.700 -0.025 0.000 2.575 5 S HA 0.905 5.376 4.470 0.003 0.000 0.278 5 S C -1.168 173.351 174.600 -0.136 0.000 1.139 5 S CA -0.498 57.600 58.200 -0.170 0.000 0.954 5 S CB 1.150 64.259 63.200 -0.152 0.000 1.054 5 S HN 0.733 nan 8.310 nan 0.000 0.483 6 F N 1.886 121.668 119.950 -0.281 0.000 2.662 6 F HA 0.831 5.360 4.527 0.002 0.000 0.312 6 F C -1.015 174.520 175.800 -0.441 0.000 1.113 6 F CA -1.080 56.665 58.000 -0.425 0.000 0.951 6 F CB 1.202 39.830 39.000 -0.620 0.000 1.344 6 F HN 0.529 nan 8.300 nan 0.000 0.462 7 N N 0.554 119.115 118.700 -0.231 0.000 2.425 7 N HA 0.588 5.330 4.740 0.003 0.000 0.289 7 N C -2.420 172.887 175.510 -0.339 0.000 1.074 7 N CA -0.422 52.512 53.050 -0.194 0.000 0.905 7 N CB 1.426 39.830 38.487 -0.138 0.000 1.586 7 N HN 0.602 nan 8.380 nan 0.000 0.490 8 F N 2.345 122.332 119.950 0.062 0.000 2.445 8 F HA 0.460 4.988 4.527 0.002 0.000 0.348 8 F C 1.040 176.725 175.800 -0.193 0.000 1.125 8 F CA -0.815 57.101 58.000 -0.140 0.000 0.983 8 F CB 1.611 40.458 39.000 -0.256 0.000 1.198 8 F HN 0.499 nan 8.300 nan 0.000 0.436 9 N N 1.091 119.783 118.700 -0.014 0.000 2.299 9 N HA 0.047 4.789 4.740 0.003 0.000 0.187 9 N C -0.293 175.171 175.510 -0.075 0.000 1.099 9 N CA 0.337 53.379 53.050 -0.013 0.000 0.867 9 N CB 0.607 39.097 38.487 0.005 0.000 0.974 9 N HN 0.587 nan 8.380 nan 0.000 0.477 10 S N -0.969 114.589 115.700 -0.236 0.000 2.611 10 S HA 0.588 5.059 4.470 0.003 0.000 0.270 10 S C -1.390 172.955 174.600 -0.425 0.000 1.131 10 S CA -0.904 57.169 58.200 -0.213 0.000 0.826 10 S CB 0.917 64.112 63.200 -0.008 0.000 1.095 10 S HN -0.055 nan 8.310 nan 0.000 0.461 11 F N 0.926 120.952 119.950 0.126 0.000 2.631 11 F HA 0.905 5.433 4.527 0.002 0.000 0.328 11 F C 0.460 176.322 175.800 0.102 0.000 1.067 11 F CA -0.244 57.811 58.000 0.093 0.000 0.969 11 F CB 2.271 41.298 39.000 0.045 0.000 1.332 11 F HN 1.016 nan 8.300 nan 0.000 0.490 12 S N -0.976 114.914 115.700 0.317 0.000 2.535 12 S HA 0.405 4.876 4.470 0.003 0.000 0.272 12 S C -1.469 173.272 174.600 0.234 0.000 1.149 12 S CA -1.216 57.112 58.200 0.212 0.000 0.888 12 S CB 1.411 64.701 63.200 0.149 0.000 1.110 12 S HN 0.678 nan 8.310 nan 0.000 0.463 13 E N 0.990 121.296 120.200 0.178 0.000 2.392 13 E HA 0.469 4.820 4.350 0.003 0.000 0.264 13 E C 1.075 177.772 176.600 0.162 0.000 1.024 13 E CA -0.197 56.326 56.400 0.205 0.000 0.903 13 E CB 0.123 29.867 29.700 0.074 0.000 0.963 13 E HN 1.687 nan 8.360 nan 0.000 0.432 14 G N 3.136 112.039 108.800 0.172 0.000 2.238 14 G HA2 -0.318 3.643 3.960 0.003 0.000 0.217 14 G HA3 -0.318 3.643 3.960 0.003 0.000 0.217 14 G C 0.149 175.095 174.900 0.077 0.000 0.996 14 G CA 0.043 45.203 45.100 0.100 0.000 0.632 14 G HN 0.738 nan 8.290 nan 0.000 0.503 15 N N 2.210 120.968 118.700 0.096 0.000 2.427 15 N HA 0.321 5.063 4.740 0.003 0.000 0.269 15 N C -0.341 175.171 175.510 0.003 0.000 1.235 15 N CA -0.765 52.330 53.050 0.074 0.000 0.934 15 N CB 1.084 39.649 38.487 0.131 0.000 1.121 15 N HN 0.151 nan 8.380 nan 0.000 0.480 16 P HA -0.105 nan 4.420 nan 0.000 0.228 16 P C 0.546 177.768 177.300 -0.130 0.000 1.151 16 P CA 0.639 63.700 63.100 -0.066 0.000 0.770 16 P CB 0.180 31.852 31.700 -0.047 0.000 0.786 17 A N -0.444 122.320 122.820 -0.092 0.000 2.167 17 A HA 0.094 4.415 4.320 0.003 0.000 0.214 17 A C 1.301 178.722 177.584 -0.273 0.000 1.151 17 A CA 0.448 52.382 52.037 -0.171 0.000 0.735 17 A CB -0.586 18.470 19.000 0.094 0.000 0.802 17 A HN 0.200 nan 8.150 nan 0.000 0.467 18 I N -0.039 120.372 120.570 -0.265 0.000 2.509 18 I HA 0.227 4.398 4.170 0.003 0.000 0.293 18 I C -0.852 174.930 176.117 -0.560 0.000 1.020 18 I CA -0.547 60.492 61.300 -0.435 0.000 1.088 18 I CB 2.021 39.679 38.000 -0.571 0.000 1.267 18 I HN 0.134 nan 8.210 nan 0.000 0.430 19 N N 5.046 123.440 118.700 -0.511 0.000 2.408 19 N HA 0.523 5.265 4.740 0.003 0.000 0.280 19 N C -1.457 173.793 175.510 -0.433 0.000 1.002 19 N CA -0.557 52.259 53.050 -0.389 0.000 0.907 19 N CB 1.487 39.846 38.487 -0.213 0.000 1.161 19 N HN 0.245 nan 8.380 nan 0.000 0.488 20 F N 1.356 121.271 119.950 -0.057 0.000 2.443 20 F HA 0.395 4.924 4.527 0.002 0.000 0.335 20 F C 0.275 176.045 175.800 -0.050 0.000 1.104 20 F CA -0.526 57.438 58.000 -0.060 0.000 1.013 20 F CB 1.532 40.493 39.000 -0.065 0.000 1.136 20 F HN 0.201 nan 8.300 nan 0.000 0.470 21 Q N 1.515 121.410 119.800 0.159 0.000 2.305 21 Q HA 0.605 4.947 4.340 0.003 0.000 0.271 21 Q C 0.183 176.201 176.000 0.029 0.000 1.046 21 Q CA -0.603 55.238 55.803 0.063 0.000 0.798 21 Q CB 2.665 31.422 28.738 0.031 0.000 1.286 21 Q HN 0.940 nan 8.270 nan 0.000 0.435 22 G N 2.344 111.144 108.800 -0.001 0.000 2.488 22 G HA2 -0.237 3.725 3.960 0.003 0.000 0.237 22 G HA3 -0.237 3.725 3.960 0.003 0.000 0.237 22 G C -0.548 174.324 174.900 -0.046 0.000 1.209 22 G CA -0.167 44.914 45.100 -0.031 0.000 0.929 22 G HN 0.695 nan 8.290 nan 0.000 0.578 23 D N 1.082 121.443 120.400 -0.065 0.000 2.519 23 D HA 0.307 4.949 4.640 0.003 0.000 0.238 23 D C 1.127 177.361 176.300 -0.110 0.000 1.192 23 D CA 0.220 54.171 54.000 -0.082 0.000 0.835 23 D CB 0.168 40.921 40.800 -0.078 0.000 0.975 23 D HN 0.419 nan 8.370 nan 0.000 0.490 24 V N 0.490 120.329 119.914 -0.124 0.000 2.811 24 V HA 0.275 4.397 4.120 0.003 0.000 0.302 24 V C 0.848 176.736 176.094 -0.343 0.000 1.063 24 V CA 0.178 62.355 62.300 -0.205 0.000 1.088 24 V CB 1.502 33.228 31.823 -0.161 0.000 0.982 24 V HN 0.148 nan 8.190 nan 0.000 0.485 25 T N 3.029 117.369 114.554 -0.357 0.000 2.982 25 T HA 0.505 4.857 4.350 0.003 0.000 0.321 25 T C -1.227 173.290 174.700 -0.305 0.000 1.229 25 T CA -0.425 61.468 62.100 -0.345 0.000 1.044 25 T CB 1.564 70.315 68.868 -0.196 0.000 1.184 25 T HN 0.378 nan 8.240 nan 0.000 0.477 26 V N 6.003 125.747 119.914 -0.283 0.000 2.407 26 V HA 0.473 4.594 4.120 0.003 0.000 0.278 26 V C 0.471 176.529 176.094 -0.059 0.000 1.037 26 V CA -0.705 61.513 62.300 -0.137 0.000 0.900 26 V CB 0.991 32.773 31.823 -0.068 0.000 0.983 26 V HN 0.767 nan 8.190 nan 0.000 0.459 27 L N 3.567 124.781 121.223 -0.015 0.000 2.439 27 L HA 0.283 4.625 4.340 0.003 0.000 0.259 27 L C 1.828 178.715 176.870 0.027 0.000 1.129 27 L CA -0.129 54.712 54.840 0.002 0.000 0.803 27 L CB 1.321 43.387 42.059 0.013 0.000 1.161 27 L HN 0.838 nan 8.230 nan 0.000 0.462 28 S N 0.167 115.880 115.700 0.021 0.000 2.419 28 S HA -0.179 4.292 4.470 0.003 0.000 0.233 28 S C 1.177 175.802 174.600 0.041 0.000 1.016 28 S CA 1.262 59.479 58.200 0.028 0.000 0.974 28 S CB -0.637 62.574 63.200 0.019 0.000 0.786 28 S HN 0.873 nan 8.310 nan 0.000 0.492 29 N N 1.227 119.954 118.700 0.046 0.000 2.449 29 N HA 0.261 5.003 4.740 0.003 0.000 0.191 29 N C 1.237 176.795 175.510 0.080 0.000 1.161 29 N CA 0.645 53.728 53.050 0.055 0.000 0.863 29 N CB -0.590 37.927 38.487 0.049 0.000 0.980 29 N HN 0.609 nan 8.380 nan 0.000 0.458 30 G N -0.781 108.079 108.800 0.100 0.000 2.176 30 G HA2 -0.315 3.647 3.960 0.003 0.000 0.253 30 G HA3 -0.315 3.647 3.960 0.003 0.000 0.253 30 G C -0.348 174.707 174.900 0.259 0.000 0.979 30 G CA 0.045 45.238 45.100 0.155 0.000 0.641 30 G HN 0.567 nan 8.290 nan 0.000 0.530 31 N N -0.205 118.611 118.700 0.193 0.000 2.513 31 N HA 0.574 5.316 4.740 0.003 0.000 0.274 31 N C -0.005 175.574 175.510 0.116 0.000 1.189 31 N CA -0.447 52.729 53.050 0.210 0.000 0.975 31 N CB 0.974 39.533 38.487 0.120 0.000 1.157 31 N HN 0.207 nan 8.380 nan 0.000 0.465 32 I N 1.377 121.951 120.570 0.006 0.000 2.359 32 I HA 0.113 4.285 4.170 0.003 0.000 0.294 32 I C 0.024 176.074 176.117 -0.112 0.000 0.987 32 I CA -0.328 60.880 61.300 -0.154 0.000 1.225 32 I CB 1.455 39.211 38.000 -0.406 0.000 1.366 32 I HN 0.391 nan 8.210 nan 0.000 0.466 33 Q N 5.832 125.566 119.800 -0.109 0.000 2.347 33 Q HA 0.355 4.697 4.340 0.003 0.000 0.262 33 Q C 0.287 176.237 176.000 -0.084 0.000 0.980 33 Q CA -0.480 55.283 55.803 -0.067 0.000 0.867 33 Q CB 1.525 30.230 28.738 -0.055 0.000 1.242 33 Q HN 0.739 nan 8.270 nan 0.000 0.453 34 L N 1.854 123.048 121.223 -0.048 0.000 2.072 34 L HA -0.015 4.326 4.340 0.003 0.000 0.205 34 L C 1.160 177.987 176.870 -0.071 0.000 1.079 34 L CA 1.004 55.803 54.840 -0.070 0.000 0.752 34 L CB -0.239 41.766 42.059 -0.090 0.000 0.906 34 L HN 0.628 nan 8.230 nan 0.000 0.436 35 T N -3.298 111.247 114.554 -0.016 0.000 2.940 35 T HA 0.266 4.617 4.350 0.003 0.000 0.288 35 T C -0.241 174.439 174.700 -0.034 0.000 1.033 35 T CA -0.799 61.283 62.100 -0.029 0.000 1.033 35 T CB 2.115 70.987 68.868 0.006 0.000 1.079 35 T HN -0.069 nan 8.240 nan 0.000 0.496 36 N N 1.849 120.512 118.700 -0.060 0.000 2.426 36 N HA 0.105 4.847 4.740 0.003 0.000 0.257 36 N C 0.788 176.243 175.510 -0.093 0.000 1.002 36 N CA -0.718 52.290 53.050 -0.071 0.000 0.942 36 N CB 0.675 39.118 38.487 -0.073 0.000 1.112 36 N HN 0.464 nan 8.380 nan 0.000 0.499 37 L N 2.855 124.019 121.223 -0.099 0.000 2.549 37 L HA -0.029 4.312 4.340 0.003 0.000 0.230 37 L C 1.136 177.885 176.870 -0.203 0.000 1.162 37 L CA 0.838 55.579 54.840 -0.164 0.000 0.834 37 L CB -0.968 41.018 42.059 -0.121 0.000 0.947 37 L HN 0.574 nan 8.230 nan 0.000 0.452 38 N N -0.424 118.201 118.700 -0.125 0.000 2.220 38 N HA 0.049 4.790 4.740 0.003 0.000 0.195 38 N C 0.405 175.866 175.510 -0.082 0.000 1.123 38 N CA 0.132 53.127 53.050 -0.092 0.000 0.874 38 N CB 1.150 39.609 38.487 -0.047 0.000 0.995 38 N HN 0.354 nan 8.380 nan 0.000 0.498 39 K N 0.930 121.274 120.400 -0.094 0.000 2.123 39 K HA 0.413 4.735 4.320 0.003 0.000 0.259 39 K C -0.339 176.211 176.600 -0.083 0.000 0.960 39 K CA -0.555 55.688 56.287 -0.073 0.000 0.872 39 K CB 2.583 35.043 32.500 -0.066 0.000 1.079 39 K HN -0.276 nan 8.250 nan 0.000 0.440 40 V N 2.897 122.778 119.914 -0.056 0.000 2.583 40 V HA 0.019 4.141 4.120 0.003 0.000 0.287 40 V C 0.493 176.556 176.094 -0.051 0.000 1.051 40 V CA -0.190 62.082 62.300 -0.047 0.000 1.010 40 V CB 0.527 32.337 31.823 -0.023 0.000 0.988 40 V HN 0.930 nan 8.190 nan 0.000 0.478 41 N N 1.666 120.333 118.700 -0.054 0.000 2.721 41 N HA -0.180 4.562 4.740 0.003 0.000 0.249 41 N C 0.351 175.820 175.510 -0.068 0.000 1.072 41 N CA 0.519 53.535 53.050 -0.056 0.000 0.710 41 N CB -0.355 38.106 38.487 -0.044 0.000 0.993 41 N HN 0.720 nan 8.380 nan 0.000 0.547 42 S N 0.210 115.864 115.700 -0.077 0.000 2.560 42 S HA 0.322 4.794 4.470 0.003 0.000 0.284 42 S C 0.033 174.575 174.600 -0.098 0.000 1.327 42 S CA -0.176 57.975 58.200 -0.082 0.000 1.055 42 S CB 0.815 63.965 63.200 -0.083 0.000 0.868 42 S HN 0.181 nan 8.310 nan 0.000 0.506 43 V N 3.971 123.826 119.914 -0.099 0.000 2.569 43 V HA 0.712 4.833 4.120 0.003 0.000 0.301 43 V C 0.441 176.472 176.094 -0.106 0.000 1.044 43 V CA -0.345 61.882 62.300 -0.122 0.000 0.874 43 V CB 1.754 33.504 31.823 -0.123 0.000 1.002 43 V HN 1.046 nan 8.190 nan 0.000 0.424 44 G N 4.436 113.165 108.800 -0.117 0.000 2.617 44 G HA2 0.803 4.765 3.960 0.003 0.000 0.306 44 G HA3 0.803 4.765 3.960 0.003 0.000 0.306 44 G C -1.100 173.766 174.900 -0.056 0.000 1.360 44 G CA -0.768 44.284 45.100 -0.079 0.000 0.983 44 G HN 0.572 nan 8.290 nan 0.000 0.496 45 R N 0.597 121.101 120.500 0.007 0.000 2.673 45 R HA 0.663 5.004 4.340 0.003 0.000 0.281 45 R C -1.700 174.671 176.300 0.118 0.000 0.991 45 R CA -0.902 55.236 56.100 0.065 0.000 0.896 45 R CB 2.827 33.171 30.300 0.072 0.000 1.201 45 R HN 0.451 nan 8.270 nan 0.000 0.457 46 V N 4.682 124.662 119.914 0.110 0.000 2.604 46 V HA 0.663 4.785 4.120 0.003 0.000 0.305 46 V C -1.360 174.726 176.094 -0.013 0.000 1.043 46 V CA -0.669 61.661 62.300 0.050 0.000 0.888 46 V CB 1.755 33.603 31.823 0.041 0.000 0.995 46 V HN 0.617 nan 8.190 nan 0.000 0.429 47 L N 5.664 126.838 121.223 -0.081 0.000 2.371 47 L HA 0.509 4.851 4.340 0.003 0.000 0.262 47 L C -1.246 175.639 176.870 0.024 0.000 1.006 47 L CA -0.943 53.870 54.840 -0.045 0.000 0.818 47 L CB 2.101 44.093 42.059 -0.112 0.000 1.354 47 L HN 0.724 nan 8.230 nan 0.000 0.415 48 Y N 1.276 121.595 120.300 0.032 0.000 2.496 48 Y HA 0.204 4.755 4.550 0.003 0.000 0.334 48 Y C 1.077 176.891 175.900 -0.144 0.000 1.080 48 Y CA 0.031 58.048 58.100 -0.137 0.000 1.355 48 Y CB 1.537 39.825 38.460 -0.286 0.000 1.193 48 Y HN 0.709 nan 8.280 nan 0.000 0.523 49 A N 6.566 129.021 122.820 -0.608 0.000 2.019 49 A HA -0.145 4.177 4.320 0.003 0.000 0.219 49 A C 1.188 178.511 177.584 -0.435 0.000 1.164 49 A CA 0.943 52.704 52.037 -0.460 0.000 0.644 49 A CB -0.458 18.300 19.000 -0.404 0.000 0.805 49 A HN 0.787 nan 8.150 nan 0.000 0.449 50 M N 1.755 120.941 119.600 -0.690 0.000 2.144 50 M HA 0.288 4.770 4.480 0.003 0.000 0.356 50 M C -2.553 173.725 176.300 -0.037 0.000 1.217 50 M CA -2.489 52.623 55.300 -0.312 0.000 1.087 50 M CB 1.432 33.876 32.600 -0.259 0.000 1.609 50 M HN -0.031 nan 8.290 nan 0.000 0.467 51 P HA 0.133 nan 4.420 nan 0.000 0.271 51 P C -1.168 176.194 177.300 0.104 0.000 1.216 51 P CA -0.261 62.857 63.100 0.031 0.000 0.771 51 P CB 0.819 32.508 31.700 -0.017 0.000 0.864 52 V N 4.522 124.530 119.914 0.156 0.000 2.483 52 V HA 0.339 4.461 4.120 0.003 0.000 0.295 52 V C 1.006 177.189 176.094 0.149 0.000 1.035 52 V CA -0.727 61.701 62.300 0.212 0.000 0.896 52 V CB 1.596 33.643 31.823 0.373 0.000 0.986 52 V HN 0.512 nan 8.190 nan 0.000 0.447 53 R N 4.341 124.915 120.500 0.123 0.000 2.296 53 R HA 0.294 4.636 4.340 0.003 0.000 0.327 53 R C 0.975 177.362 176.300 0.146 0.000 1.137 53 R CA -0.188 55.948 56.100 0.060 0.000 1.020 53 R CB 0.378 30.688 30.300 0.016 0.000 1.110 53 R HN 0.888 nan 8.270 nan 0.000 0.499 54 I N 1.892 122.581 120.570 0.198 0.000 3.059 54 I HA 0.175 4.346 4.170 0.003 0.000 0.270 54 I C 0.162 176.534 176.117 0.426 0.000 1.238 54 I CA -0.031 61.474 61.300 0.340 0.000 1.478 54 I CB -0.034 38.196 38.000 0.383 0.000 1.097 54 I HN 0.339 nan 8.210 nan 0.000 0.455 55 W N 0.683 122.053 121.300 0.117 0.000 3.363 55 W HA 0.613 5.274 4.660 0.003 0.000 0.306 55 W C -1.761 174.803 176.519 0.076 0.000 1.253 55 W CA -1.261 56.145 57.345 0.101 0.000 1.195 55 W CB 0.749 30.268 29.460 0.098 0.000 1.366 55 W HN -0.220 nan 8.180 nan 0.000 0.551 56 S N 1.351 117.186 115.700 0.225 0.000 2.437 56 S HA 0.332 4.803 4.470 0.003 0.000 0.305 56 S C 1.040 175.733 174.600 0.154 0.000 1.109 56 S CA 0.192 58.407 58.200 0.025 0.000 1.099 56 S CB 1.345 64.585 63.200 0.066 0.000 1.004 56 S HN 0.549 nan 8.310 nan 0.000 0.475 57 S N 4.264 119.922 115.700 -0.070 0.000 2.489 57 S HA 0.047 4.519 4.470 0.003 0.000 0.228 57 S C 1.741 176.412 174.600 0.120 0.000 0.995 57 S CA 0.491 58.770 58.200 0.132 0.000 0.934 57 S CB -0.296 62.889 63.200 -0.024 0.000 0.771 57 S HN 0.828 nan 8.310 nan 0.000 0.522 58 A N 1.996 124.852 122.820 0.060 0.000 1.970 58 A HA 0.092 4.414 4.320 0.003 0.000 0.216 58 A C 2.393 180.022 177.584 0.075 0.000 1.170 58 A CA 1.524 53.593 52.037 0.054 0.000 0.645 58 A CB -0.856 18.159 19.000 0.026 0.000 0.816 58 A HN 0.712 nan 8.150 nan 0.000 0.447 59 T N -5.967 108.646 114.554 0.098 0.000 2.971 59 T HA 0.419 4.771 4.350 0.003 0.000 0.252 59 T C 1.433 176.209 174.700 0.127 0.000 1.022 59 T CA 1.129 63.287 62.100 0.098 0.000 0.980 59 T CB 0.334 69.254 68.868 0.087 0.000 1.044 59 T HN 1.637 nan 8.240 nan 0.000 0.501 60 G N 1.760 110.678 108.800 0.196 0.000 2.162 60 G HA2 -0.270 3.691 3.960 0.003 0.000 0.260 60 G HA3 -0.270 3.691 3.960 0.003 0.000 0.260 60 G C -0.127 174.890 174.900 0.196 0.000 0.976 60 G CA 0.078 45.306 45.100 0.212 0.000 0.655 60 G HN 0.695 nan 8.290 nan 0.000 0.533 61 N N -0.581 118.242 118.700 0.204 0.000 2.530 61 N HA 0.478 5.220 4.740 0.003 0.000 0.277 61 N C -0.231 175.438 175.510 0.265 0.000 1.168 61 N CA -0.256 52.903 53.050 0.183 0.000 0.979 61 N CB 1.554 40.127 38.487 0.143 0.000 1.141 61 N HN 0.069 nan 8.380 nan 0.000 0.459 62 V N 1.310 121.361 119.914 0.228 0.000 2.555 62 V HA 0.558 4.679 4.120 0.003 0.000 0.302 62 V C 0.125 176.385 176.094 0.276 0.000 1.038 62 V CA -0.831 61.647 62.300 0.298 0.000 0.887 62 V CB 1.526 33.503 31.823 0.257 0.000 0.991 62 V HN 0.770 nan 8.190 nan 0.000 0.434 63 A N 3.307 126.327 122.820 0.333 0.000 2.287 63 A HA 0.752 5.073 4.320 0.003 0.000 0.273 63 A C 0.318 178.125 177.584 0.372 0.000 1.091 63 A CA -0.188 52.031 52.037 0.303 0.000 0.817 63 A CB 0.549 19.737 19.000 0.313 0.000 1.069 63 A HN 0.764 nan 8.150 nan 0.000 0.492 64 S N -0.562 115.287 115.700 0.248 0.000 2.621 64 S HA 0.826 5.298 4.470 0.003 0.000 0.302 64 S C -0.849 173.869 174.600 0.197 0.000 1.093 64 S CA -0.263 58.037 58.200 0.167 0.000 1.017 64 S CB 0.970 64.171 63.200 0.003 0.000 1.077 64 S HN 0.866 nan 8.310 nan 0.000 0.517 65 F N 0.254 120.251 119.950 0.079 0.000 2.645 65 F HA 0.844 5.373 4.527 0.002 0.000 0.310 65 F C -1.761 173.935 175.800 -0.173 0.000 1.102 65 F CA -1.428 56.466 58.000 -0.177 0.000 0.952 65 F CB 0.897 39.704 39.000 -0.322 0.000 1.326 65 F HN 0.400 nan 8.300 nan 0.000 0.456 66 L N 1.985 123.158 121.223 -0.084 0.000 2.409 66 L HA 0.828 5.170 4.340 0.003 0.000 0.272 66 L C -1.011 175.785 176.870 -0.123 0.000 0.980 66 L CA 0.063 54.859 54.840 -0.074 0.000 0.826 66 L CB 1.937 43.922 42.059 -0.123 0.000 1.268 66 L HN 1.037 nan 8.230 nan 0.000 0.407 67 T N 2.736 117.332 114.554 0.071 0.000 2.933 67 T HA 0.790 5.142 4.350 0.003 0.000 0.305 67 T C -1.289 173.508 174.700 0.161 0.000 1.092 67 T CA -0.000 62.202 62.100 0.169 0.000 1.008 67 T CB 1.130 70.287 68.868 0.482 0.000 1.102 67 T HN 0.920 nan 8.240 nan 0.000 0.469 68 S N 3.496 119.328 115.700 0.221 0.000 2.548 68 S HA 0.953 5.425 4.470 0.003 0.000 0.286 68 S C -1.122 173.675 174.600 0.328 0.000 1.098 68 S CA -0.756 57.478 58.200 0.057 0.000 0.930 68 S CB 1.383 64.587 63.200 0.008 0.000 1.070 68 S HN 0.905 nan 8.310 nan 0.000 0.480 69 F N -1.010 119.084 119.950 0.241 0.000 2.713 69 F HA 0.856 5.384 4.527 0.003 0.000 0.311 69 F C -0.848 175.007 175.800 0.092 0.000 1.141 69 F CA -0.800 57.356 58.000 0.261 0.000 0.939 69 F CB 1.072 40.256 39.000 0.306 0.000 1.325 69 F HN 0.792 nan 8.300 nan 0.000 0.453 70 S N 1.285 117.180 115.700 0.326 0.000 2.526 70 S HA 0.919 5.391 4.470 0.003 0.000 0.293 70 S C -1.224 173.463 174.600 0.145 0.000 1.092 70 S CA -0.571 57.680 58.200 0.086 0.000 0.980 70 S CB 2.033 65.244 63.200 0.019 0.000 1.048 70 S HN 1.295 nan 8.310 nan 0.000 0.483 71 F N -0.883 119.090 119.950 0.039 0.000 2.692 71 F HA 0.890 5.419 4.527 0.002 0.000 0.320 71 F C -0.772 175.036 175.800 0.013 0.000 1.123 71 F CA -1.037 56.950 58.000 -0.022 0.000 0.961 71 F CB 1.256 40.196 39.000 -0.099 0.000 1.383 71 F HN 0.776 nan 8.300 nan 0.000 0.483 72 E N 1.408 121.835 120.200 0.378 0.000 2.335 72 E HA 0.505 4.856 4.350 0.003 0.000 0.280 72 E C -2.001 174.752 176.600 0.256 0.000 0.918 72 E CA -0.894 55.652 56.400 0.242 0.000 0.765 72 E CB 2.286 32.047 29.700 0.100 0.000 1.218 72 E HN 0.825 nan 8.360 nan 0.000 0.425 73 M N 3.474 123.204 119.600 0.215 0.000 2.253 73 M HA 0.399 4.881 4.480 0.003 0.000 0.314 73 M C -0.863 175.453 176.300 0.026 0.000 1.019 73 M CA -0.681 54.666 55.300 0.079 0.000 0.932 73 M CB 2.200 34.868 32.600 0.113 0.000 1.606 73 M HN 0.248 nan 8.290 nan 0.000 0.430 74 K N 2.077 122.459 120.400 -0.031 0.000 2.397 74 K HA 0.350 4.671 4.320 0.003 0.000 0.253 74 K C -1.281 175.300 176.600 -0.032 0.000 0.932 74 K CA -0.688 55.589 56.287 -0.017 0.000 0.795 74 K CB 1.556 34.053 32.500 -0.006 0.000 1.159 74 K HN 0.505 nan 8.250 nan 0.000 0.424 75 D N 3.466 123.861 120.400 -0.008 0.000 2.382 75 D HA 0.174 4.816 4.640 0.003 0.000 0.240 75 D C 0.338 176.649 176.300 0.019 0.000 1.146 75 D CA 0.160 54.164 54.000 0.007 0.000 0.897 75 D CB 0.665 41.477 40.800 0.020 0.000 1.197 75 D HN 0.559 nan 8.370 nan 0.000 0.432 76 I N -3.045 117.553 120.570 0.048 0.000 2.892 76 I HA 0.437 4.609 4.170 0.003 0.000 0.306 76 I C -0.103 176.074 176.117 0.100 0.000 1.078 76 I CA -1.241 60.102 61.300 0.072 0.000 1.032 76 I CB 2.135 40.187 38.000 0.086 0.000 1.229 76 I HN -0.026 nan 8.210 nan 0.000 0.435 77 K N 2.014 122.465 120.400 0.085 0.000 2.448 77 K HA 0.082 4.404 4.320 0.003 0.000 0.278 77 K C -0.661 175.953 176.600 0.023 0.000 1.009 77 K CA 0.358 56.674 56.287 0.047 0.000 0.995 77 K CB 0.469 32.985 32.500 0.026 0.000 0.917 77 K HN 0.802 nan 8.250 nan 0.000 0.481 78 D N 2.080 122.418 120.400 -0.103 0.000 2.527 78 D HA 0.065 4.707 4.640 0.003 0.000 0.224 78 D C -0.737 175.470 176.300 -0.155 0.000 1.217 78 D CA -0.283 53.649 54.000 -0.113 0.000 0.819 78 D CB -0.063 40.643 40.800 -0.157 0.000 1.061 78 D HN 0.323 nan 8.370 nan 0.000 0.515 79 Y N 1.635 121.938 120.300 0.005 0.000 2.578 79 Y HA 0.179 4.730 4.550 0.002 0.000 0.339 79 Y C 0.961 176.871 175.900 0.017 0.000 1.231 79 Y CA -0.249 57.855 58.100 0.007 0.000 1.461 79 Y CB 0.271 38.732 38.460 0.001 0.000 1.323 79 Y HN -0.187 nan 8.280 nan 0.000 0.590 80 D N 3.861 124.375 120.400 0.189 0.000 2.417 80 D HA 0.124 4.766 4.640 0.003 0.000 0.250 80 D C -2.476 173.909 176.300 0.140 0.000 1.166 80 D CA -1.120 52.967 54.000 0.145 0.000 0.881 80 D CB 0.585 41.470 40.800 0.141 0.000 1.164 80 D HN 0.186 nan 8.370 nan 0.000 0.467 81 P HA 0.176 nan 4.420 nan 0.000 0.259 81 P C -1.292 176.091 177.300 0.137 0.000 1.635 81 P CA 0.160 63.316 63.100 0.093 0.000 1.199 81 P CB 0.391 32.133 31.700 0.071 0.000 1.850 82 A N 2.159 125.057 122.820 0.129 0.000 2.430 82 A HA 0.524 4.846 4.320 0.003 0.000 0.300 82 A C 0.344 178.050 177.584 0.204 0.000 1.124 82 A CA -0.448 51.688 52.037 0.165 0.000 0.766 82 A CB 1.286 20.308 19.000 0.038 0.000 1.328 82 A HN 0.237 nan 8.150 nan 0.000 0.424 83 D N -0.382 120.152 120.400 0.224 0.000 2.500 83 D HA 0.393 5.034 4.640 0.003 0.000 0.218 83 D C 0.734 177.166 176.300 0.220 0.000 1.140 83 D CA 1.298 55.416 54.000 0.198 0.000 0.830 83 D CB 1.220 42.078 40.800 0.098 0.000 1.055 83 D HN 1.173 nan 8.370 nan 0.000 0.512 84 G N 0.952 109.912 108.800 0.267 0.000 2.343 84 G HA2 -0.016 3.946 3.960 0.003 0.000 0.562 84 G HA3 -0.016 3.946 3.960 0.003 0.000 0.562 84 G C -1.389 173.533 174.900 0.037 0.000 1.269 84 G CA -0.901 44.337 45.100 0.229 0.000 1.011 84 G HN 0.056 nan 8.290 nan 0.000 0.498 85 I N 0.216 120.811 120.570 0.042 0.000 2.689 85 I HA 0.766 4.937 4.170 0.003 0.000 0.299 85 I C -0.277 175.888 176.117 0.080 0.000 1.059 85 I CA -1.021 60.255 61.300 -0.041 0.000 1.055 85 I CB 2.259 40.150 38.000 -0.180 0.000 1.243 85 I HN 0.686 nan 8.210 nan 0.000 0.425 86 I N 4.513 125.134 120.570 0.084 0.000 2.571 86 I HA 0.374 4.546 4.170 0.003 0.000 0.289 86 I C -1.646 174.614 176.117 0.238 0.000 1.115 86 I CA -0.627 60.754 61.300 0.136 0.000 1.045 86 I CB 1.999 39.964 38.000 -0.059 0.000 1.238 86 I HN 0.482 nan 8.210 nan 0.000 0.424 87 F N 9.866 129.896 119.950 0.133 0.000 2.411 87 F HA 0.636 5.165 4.527 0.003 0.000 0.355 87 F C -1.215 174.619 175.800 0.056 0.000 1.117 87 F CA -0.637 57.256 58.000 -0.179 0.000 1.139 87 F CB 0.668 39.580 39.000 -0.147 0.000 1.120 87 F HN 0.322 nan 8.300 nan 0.000 0.493 88 F N 5.306 124.682 119.950 -0.956 0.000 2.650 88 F HA 0.837 5.365 4.527 0.002 0.000 0.320 88 F C -1.822 173.502 175.800 -0.793 0.000 1.091 88 F CA -2.149 55.443 58.000 -0.680 0.000 0.962 88 F CB 1.029 39.809 39.000 -0.367 0.000 1.363 88 F HN 0.239 nan 8.300 nan 0.000 0.482 89 I N 1.769 122.058 120.570 -0.468 0.000 2.498 89 I HA 0.822 4.994 4.170 0.003 0.000 0.290 89 I C -0.539 175.425 176.117 -0.255 0.000 1.032 89 I CA -0.956 59.925 61.300 -0.699 0.000 1.073 89 I CB 1.622 39.206 38.000 -0.693 0.000 1.251 89 I HN 1.035 nan 8.210 nan 0.000 0.426 90 A N 6.403 129.043 122.820 -0.300 0.000 2.602 90 A HA 0.870 5.192 4.320 0.003 0.000 0.290 90 A C -2.984 174.473 177.584 -0.211 0.000 1.114 90 A CA -1.656 50.302 52.037 -0.132 0.000 0.683 90 A CB 1.539 20.610 19.000 0.118 0.000 1.281 90 A HN 0.382 nan 8.150 nan 0.000 0.416 91 P HA 0.043 nan 4.420 nan 0.000 0.267 91 P C 0.534 177.761 177.300 -0.121 0.000 1.201 91 P CA 0.416 63.401 63.100 -0.192 0.000 0.775 91 P CB 0.377 31.950 31.700 -0.211 0.000 0.854 92 E N 1.773 121.915 120.200 -0.096 0.000 2.401 92 E HA -0.220 4.132 4.350 0.003 0.000 0.199 92 E C 0.564 177.128 176.600 -0.060 0.000 1.023 92 E CA 1.033 57.386 56.400 -0.079 0.000 0.859 92 E CB -0.532 29.128 29.700 -0.066 0.000 0.780 92 E HN 0.449 nan 8.360 nan 0.000 0.523 93 D N 1.017 121.388 120.400 -0.048 0.000 2.328 93 D HA -0.053 4.588 4.640 0.003 0.000 0.221 93 D C 0.349 176.635 176.300 -0.023 0.000 1.072 93 D CA -0.046 53.935 54.000 -0.031 0.000 0.850 93 D CB -0.237 40.552 40.800 -0.018 0.000 0.922 93 D HN -0.034 nan 8.370 nan 0.000 0.516 94 T N 0.834 115.373 114.554 -0.026 0.000 2.905 94 T HA 0.017 4.368 4.350 0.003 0.000 0.299 94 T C -0.228 174.472 174.700 0.001 0.000 1.024 94 T CA 0.402 62.501 62.100 -0.001 0.000 1.151 94 T CB 0.364 69.257 68.868 0.042 0.000 0.987 94 T HN 0.093 nan 8.240 nan 0.000 0.535 95 Q N 3.268 123.062 119.800 -0.010 0.000 2.495 95 Q HA 0.428 4.770 4.340 0.003 0.000 0.287 95 Q C -0.161 175.809 176.000 -0.051 0.000 1.078 95 Q CA -0.862 54.928 55.803 -0.022 0.000 0.793 95 Q CB 1.888 30.614 28.738 -0.021 0.000 1.459 95 Q HN 0.708 nan 8.270 nan 0.000 0.422 96 I N 2.903 123.436 120.570 -0.061 0.000 2.668 96 I HA 0.016 4.188 4.170 0.003 0.000 0.285 96 I C -1.863 174.205 176.117 -0.081 0.000 1.168 96 I CA -1.238 60.004 61.300 -0.097 0.000 1.424 96 I CB 0.009 37.958 38.000 -0.085 0.000 1.377 96 I HN 0.164 nan 8.210 nan 0.000 0.560 97 P HA -0.053 nan 4.420 nan 0.000 0.261 97 P C -0.448 176.822 177.300 -0.050 0.000 1.173 97 P CA -0.018 63.042 63.100 -0.067 0.000 0.760 97 P CB 0.434 32.086 31.700 -0.081 0.000 0.783 98 A N 3.828 126.628 122.820 -0.032 0.000 2.546 98 A HA 0.414 4.736 4.320 0.003 0.000 0.243 98 A C 1.492 179.061 177.584 -0.025 0.000 1.063 98 A CA 0.496 52.518 52.037 -0.026 0.000 0.757 98 A CB -1.041 17.949 19.000 -0.016 0.000 0.991 98 A HN 0.924 nan 8.150 nan 0.000 0.503 99 G N 1.704 110.489 108.800 -0.025 0.000 2.249 99 G HA2 -0.163 3.799 3.960 0.003 0.000 0.273 99 G HA3 -0.163 3.799 3.960 0.003 0.000 0.273 99 G C 0.486 175.371 174.900 -0.026 0.000 1.036 99 G CA 0.707 45.794 45.100 -0.022 0.000 0.824 99 G HN 1.858 nan 8.290 nan 0.000 0.504 100 S N -0.633 115.044 115.700 -0.040 0.000 2.549 100 S HA 0.354 4.825 4.470 0.003 0.000 0.286 100 S C 1.831 176.406 174.600 -0.041 0.000 1.314 100 S CA 0.114 58.283 58.200 -0.050 0.000 1.062 100 S CB 0.119 63.272 63.200 -0.078 0.000 0.865 100 S HN 1.133 nan 8.310 nan 0.000 0.498 101 I N 2.710 123.262 120.570 -0.030 0.000 3.793 101 I HA 0.397 4.569 4.170 0.003 0.000 0.315 101 I C 1.267 177.364 176.117 -0.033 0.000 1.275 101 I CA 0.009 61.297 61.300 -0.020 0.000 1.214 101 I CB -1.123 36.880 38.000 0.006 0.000 1.018 101 I HN 0.858 nan 8.210 nan 0.000 0.439 102 G N 2.028 110.794 108.800 -0.057 0.000 2.591 102 G HA2 -0.218 3.744 3.960 0.003 0.000 0.298 102 G HA3 -0.218 3.744 3.960 0.003 0.000 0.298 102 G C 0.837 175.705 174.900 -0.053 0.000 1.195 102 G CA 0.628 45.681 45.100 -0.078 0.000 0.989 102 G HN 1.371 nan 8.290 nan 0.000 0.551 103 G N -0.897 107.872 108.800 -0.052 0.000 2.672 103 G HA2 0.083 4.044 3.960 0.003 0.000 0.324 103 G HA3 0.083 4.044 3.960 0.003 0.000 0.324 103 G C 2.002 176.909 174.900 0.011 0.000 1.286 103 G CA 2.461 47.542 45.100 -0.032 0.000 1.004 103 G HN 2.458 nan 8.290 nan 0.000 0.548 104 G N -0.463 108.406 108.800 0.115 0.000 2.559 104 G HA2 0.156 4.118 3.960 0.003 0.000 0.216 104 G HA3 0.156 4.118 3.960 0.003 0.000 0.216 104 G C 1.816 176.719 174.900 0.005 0.000 1.126 104 G CA 2.232 47.460 45.100 0.214 0.000 0.778 104 G HN 1.839 nan 8.290 nan 0.000 0.543 105 T N -1.176 113.335 114.554 -0.073 0.000 3.118 105 T HA 0.125 4.476 4.350 0.003 0.000 0.260 105 T C 1.624 176.165 174.700 -0.265 0.000 1.139 105 T CA 0.464 62.417 62.100 -0.244 0.000 1.085 105 T CB -0.264 68.501 68.868 -0.171 0.000 0.934 105 T HN 0.411 nan 8.240 nan 0.000 0.518 106 L N 0.093 121.196 121.223 -0.200 0.000 4.367 106 L HA -0.271 4.071 4.340 0.003 0.000 0.424 106 L C 1.535 178.204 176.870 -0.335 0.000 1.152 106 L CA 0.557 55.252 54.840 -0.242 0.000 0.974 106 L CB -2.316 39.598 42.059 -0.241 0.000 2.012 106 L HN 0.704 nan 8.230 nan 0.000 0.922 107 G N -1.027 107.586 108.800 -0.311 0.000 2.159 107 G HA2 -0.291 3.671 3.960 0.003 0.000 0.256 107 G HA3 -0.291 3.671 3.960 0.003 0.000 0.256 107 G C 0.486 175.099 174.900 -0.477 0.000 0.977 107 G CA 0.688 45.587 45.100 -0.334 0.000 0.652 107 G HN 1.021 nan 8.290 nan 0.000 0.531 108 V N -2.359 117.189 119.914 -0.611 0.000 3.502 108 V HA 0.672 4.794 4.120 0.003 0.000 0.288 108 V C 0.791 176.549 176.094 -0.560 0.000 1.461 108 V CA 1.134 62.926 62.300 -0.846 0.000 1.029 108 V CB 0.276 31.120 31.823 -1.630 0.000 0.843 108 V HN 1.452 nan 8.190 nan 0.000 0.438 109 S N 0.883 116.377 115.700 -0.344 0.000 2.671 109 S HA 0.696 5.168 4.470 0.003 0.000 0.299 109 S C -0.696 173.844 174.600 -0.100 0.000 1.116 109 S CA -0.119 58.000 58.200 -0.134 0.000 0.912 109 S CB 2.197 65.340 63.200 -0.095 0.000 1.130 109 S HN 0.496 nan 8.310 nan 0.000 0.501 110 D N 0.187 120.567 120.400 -0.034 0.000 2.447 110 D HA 0.293 4.934 4.640 0.003 0.000 0.265 110 D C 1.091 177.405 176.300 0.023 0.000 1.250 110 D CA -0.387 53.608 54.000 -0.008 0.000 1.046 110 D CB -0.794 40.014 40.800 0.015 0.000 1.095 110 D HN 0.423 nan 8.370 nan 0.000 0.555 111 T N -0.929 113.660 114.554 0.058 0.000 2.849 111 T HA -0.100 4.252 4.350 0.003 0.000 0.270 111 T C 1.306 176.141 174.700 0.225 0.000 1.066 111 T CA 0.973 63.147 62.100 0.123 0.000 1.130 111 T CB -0.099 68.815 68.868 0.077 0.000 0.864 111 T HN 0.302 nan 8.240 nan 0.000 0.481 112 K N 0.269 120.771 120.400 0.170 0.000 2.459 112 K HA 0.229 4.551 4.320 0.003 0.000 0.193 112 K C 1.637 178.417 176.600 0.299 0.000 1.030 112 K CA 0.585 57.004 56.287 0.220 0.000 1.026 112 K CB 0.043 32.611 32.500 0.114 0.000 0.809 112 K HN 0.466 nan 8.250 nan 0.000 0.504 113 G N 0.841 109.710 108.800 0.115 0.000 2.157 113 G HA2 -0.260 3.702 3.960 0.003 0.000 0.239 113 G HA3 -0.260 3.702 3.960 0.003 0.000 0.239 113 G C 0.222 175.094 174.900 -0.046 0.000 0.982 113 G CA 0.201 45.181 45.100 -0.200 0.000 0.650 113 G HN 0.530 nan 8.290 nan 0.000 0.527 114 A N -0.394 122.440 122.820 0.024 0.000 2.304 114 A HA 1.013 5.335 4.320 0.003 0.000 0.301 114 A C 0.753 178.393 177.584 0.094 0.000 1.132 114 A CA 0.667 52.729 52.037 0.042 0.000 0.819 114 A CB 1.530 20.546 19.000 0.025 0.000 1.094 114 A HN 2.042 nan 8.150 nan 0.000 0.492 115 G N -0.727 108.159 108.800 0.142 0.000 2.495 115 G HA2 0.467 4.429 3.960 0.003 0.000 0.294 115 G HA3 0.467 4.429 3.960 0.003 0.000 0.294 115 G C -1.563 173.478 174.900 0.236 0.000 1.397 115 G CA -0.641 44.616 45.100 0.262 0.000 0.790 115 G HN 0.969 nan 8.290 nan 0.000 0.486 116 H N -0.085 119.103 119.070 0.197 0.000 2.683 116 H HA 0.616 5.174 4.556 0.003 0.000 0.270 116 H C -0.764 174.682 175.328 0.198 0.000 1.201 116 H CA -0.868 55.229 56.048 0.081 0.000 1.277 116 H CB 0.157 29.953 29.762 0.055 0.000 1.400 116 H HN 0.572 nan 8.280 nan 0.000 0.504 117 F N 1.692 121.712 119.950 0.116 0.000 2.842 117 F HA 0.495 5.023 4.527 0.002 0.000 0.319 117 F C -2.534 173.273 175.800 0.011 0.000 1.159 117 F CA -1.082 56.923 58.000 0.009 0.000 0.902 117 F CB 0.527 39.514 39.000 -0.022 0.000 1.311 117 F HN -0.007 nan 8.300 nan 0.000 0.453 118 V N 1.022 120.972 119.914 0.061 0.000 2.709 118 V HA 0.985 5.107 4.120 0.003 0.000 0.308 118 V C -0.085 176.130 176.094 0.202 0.000 1.062 118 V CA 0.030 62.327 62.300 -0.005 0.000 0.901 118 V CB 1.315 33.124 31.823 -0.023 0.000 1.003 118 V HN 1.441 nan 8.190 nan 0.000 0.425 119 G N 2.226 111.163 108.800 0.228 0.000 2.559 119 G HA2 0.587 4.549 3.960 0.003 0.000 0.291 119 G HA3 0.587 4.549 3.960 0.003 0.000 0.291 119 G C -2.073 172.962 174.900 0.226 0.000 1.424 119 G CA -0.484 44.762 45.100 0.242 0.000 0.786 119 G HN 0.540 nan 8.290 nan 0.000 0.485 120 V N 1.252 121.326 119.914 0.267 0.000 2.378 120 V HA 0.458 4.580 4.120 0.003 0.000 0.288 120 V C -0.016 176.047 176.094 -0.052 0.000 1.016 120 V CA -0.682 61.697 62.300 0.131 0.000 0.840 120 V CB 0.936 32.923 31.823 0.274 0.000 0.994 120 V HN 0.918 nan 8.190 nan 0.000 0.431 121 E N 4.018 124.088 120.200 -0.216 0.000 2.242 121 E HA 0.638 4.989 4.350 0.003 0.000 0.275 121 E C -1.508 174.708 176.600 -0.639 0.000 1.002 121 E CA -0.692 55.557 56.400 -0.251 0.000 0.841 121 E CB 1.592 31.239 29.700 -0.087 0.000 1.109 121 E HN 0.432 nan 8.360 nan 0.000 0.394 122 F N 1.546 121.431 119.950 -0.108 0.000 2.453 122 F HA 0.218 4.746 4.527 0.001 0.000 0.358 122 F C -0.213 175.583 175.800 -0.008 0.000 1.129 122 F CA -0.922 56.974 58.000 -0.174 0.000 1.200 122 F CB 1.014 39.819 39.000 -0.325 0.000 1.431 122 F HN 0.434 nan 8.300 nan 0.000 0.503 123 D N 1.452 121.823 120.400 -0.048 0.000 2.317 123 D HA 0.114 4.756 4.640 0.003 0.000 0.252 123 D C 1.052 177.402 176.300 0.084 0.000 1.174 123 D CA 0.292 54.233 54.000 -0.098 0.000 0.866 123 D CB 1.473 41.926 40.800 -0.580 0.000 1.127 123 D HN 0.543 nan 8.370 nan 0.000 0.467 124 T N 0.842 115.520 114.554 0.207 0.000 3.085 124 T HA 0.138 4.489 4.350 0.003 0.000 0.264 124 T C 0.054 174.907 174.700 0.255 0.000 1.019 124 T CA -0.348 61.890 62.100 0.229 0.000 0.910 124 T CB -0.169 68.835 68.868 0.226 0.000 1.059 124 T HN 0.333 nan 8.240 nan 0.000 0.542 125 Y N 0.817 121.208 120.300 0.151 0.000 2.492 125 Y HA 0.617 5.169 4.550 0.004 0.000 0.346 125 Y C -0.848 175.167 175.900 0.192 0.000 0.997 125 Y CA -1.240 56.949 58.100 0.148 0.000 1.025 125 Y CB 2.393 40.929 38.460 0.127 0.000 1.263 125 Y HN 0.009 nan 8.280 nan 0.000 0.454 126 S N 4.444 119.812 115.700 -0.553 0.000 2.415 126 S HA 0.350 4.822 4.470 0.003 0.000 0.313 126 S C -1.217 173.306 174.600 -0.128 0.000 1.067 126 S CA -0.587 57.490 58.200 -0.205 0.000 1.099 126 S CB -0.837 62.244 63.200 -0.198 0.000 0.991 126 S HN 0.690 nan 8.310 nan 0.000 0.491 127 N N 2.648 121.480 118.700 0.220 0.000 2.437 127 N HA 0.129 4.871 4.740 0.003 0.000 0.243 127 N C 1.224 176.781 175.510 0.079 0.000 1.041 127 N CA -0.259 52.941 53.050 0.250 0.000 0.940 127 N CB 1.336 40.035 38.487 0.353 0.000 1.133 127 N HN 0.613 nan 8.380 nan 0.000 0.506 128 S N 1.810 117.520 115.700 0.017 0.000 2.400 128 S HA -0.241 4.230 4.470 0.003 0.000 0.232 128 S C 1.580 176.135 174.600 -0.076 0.000 1.025 128 S CA 0.880 59.067 58.200 -0.022 0.000 0.993 128 S CB -0.209 62.978 63.200 -0.022 0.000 0.808 128 S HN 0.707 nan 8.310 nan 0.000 0.478 129 E N 0.615 120.696 120.200 -0.199 0.000 2.333 129 E HA -0.183 4.169 4.350 0.003 0.000 0.198 129 E C 0.414 176.785 176.600 -0.382 0.000 1.007 129 E CA 0.983 57.170 56.400 -0.355 0.000 0.845 129 E CB -0.506 28.855 29.700 -0.566 0.000 0.766 129 E HN 0.763 nan 8.360 nan 0.000 0.507 130 Y N 0.904 121.241 120.300 0.061 0.000 2.636 130 Y HA 0.297 4.849 4.550 0.002 0.000 0.260 130 Y C 0.072 175.999 175.900 0.045 0.000 1.177 130 Y CA -1.077 57.059 58.100 0.059 0.000 1.209 130 Y CB -0.103 38.407 38.460 0.083 0.000 1.166 130 Y HN -0.084 nan 8.280 nan 0.000 0.531 131 N N 0.944 119.709 118.700 0.109 0.000 2.735 131 N HA -0.202 4.539 4.740 0.003 0.000 0.248 131 N C -0.996 174.536 175.510 0.036 0.000 1.083 131 N CA 1.005 54.089 53.050 0.057 0.000 0.703 131 N CB -0.872 37.645 38.487 0.051 0.000 1.005 131 N HN 0.396 nan 8.380 nan 0.000 0.550 132 D N 0.706 121.140 120.400 0.056 0.000 2.399 132 D HA 0.199 4.841 4.640 0.003 0.000 0.241 132 D C -1.701 174.515 176.300 -0.140 0.000 1.133 132 D CA -0.553 53.432 54.000 -0.025 0.000 0.890 132 D CB 0.509 41.377 40.800 0.114 0.000 1.201 132 D HN 0.113 nan 8.370 nan 0.000 0.432 133 P HA 0.077 nan 4.420 nan 0.000 0.272 133 P C -1.785 175.442 177.300 -0.121 0.000 1.240 133 P CA -0.828 62.135 63.100 -0.227 0.000 0.791 133 P CB 0.187 31.695 31.700 -0.319 0.000 0.978 134 P HA -0.066 nan 4.420 nan 0.000 0.230 134 P C 0.215 177.513 177.300 -0.004 0.000 1.158 134 P CA 1.239 64.318 63.100 -0.035 0.000 0.769 134 P CB -0.017 31.668 31.700 -0.025 0.000 0.807 135 T N -3.866 110.716 114.554 0.046 0.000 2.883 135 T HA 0.381 4.733 4.350 0.003 0.000 0.284 135 T C -0.285 174.583 174.700 0.281 0.000 1.041 135 T CA -0.837 61.328 62.100 0.109 0.000 1.007 135 T CB 0.810 69.733 68.868 0.093 0.000 1.220 135 T HN -0.302 nan 8.240 nan 0.000 0.552 136 D N 1.818 122.360 120.400 0.237 0.000 2.419 136 D HA 0.320 4.961 4.640 0.003 0.000 0.236 136 D C 0.312 176.905 176.300 0.488 0.000 1.165 136 D CA 0.802 54.985 54.000 0.305 0.000 0.882 136 D CB 0.140 41.020 40.800 0.132 0.000 1.201 136 D HN 0.827 nan 8.370 nan 0.000 0.443 137 H N -2.679 116.649 119.070 0.429 0.000 2.987 137 H HA 0.448 5.005 4.556 0.002 0.000 0.316 137 H C -1.599 173.882 175.328 0.256 0.000 1.380 137 H CA -0.935 55.336 56.048 0.370 0.000 1.160 137 H CB -0.123 29.757 29.762 0.196 0.000 1.865 137 H HN 0.092 nan 8.280 nan 0.000 0.521 138 V N 0.543 120.539 119.914 0.137 0.000 2.483 138 V HA 0.703 4.824 4.120 0.003 0.000 0.295 138 V C 0.579 176.652 176.094 -0.035 0.000 1.035 138 V CA 0.164 62.331 62.300 -0.221 0.000 0.896 138 V CB 1.407 33.040 31.823 -0.317 0.000 0.986 138 V HN 1.036 nan 8.190 nan 0.000 0.447 139 G N 3.889 112.624 108.800 -0.109 0.000 2.667 139 G HA2 0.660 4.622 3.960 0.003 0.000 0.298 139 G HA3 0.660 4.622 3.960 0.003 0.000 0.298 139 G C -1.388 173.508 174.900 -0.007 0.000 1.377 139 G CA -0.606 44.511 45.100 0.028 0.000 0.964 139 G HN 0.404 nan 8.290 nan 0.000 0.493 140 I N 2.080 122.672 120.570 0.036 0.000 2.304 140 I HA 0.305 4.476 4.170 0.003 0.000 0.291 140 I C -0.878 175.270 176.117 0.052 0.000 1.018 140 I CA -0.730 60.603 61.300 0.055 0.000 1.260 140 I CB 1.234 39.271 38.000 0.062 0.000 1.390 140 I HN 0.289 nan 8.210 nan 0.000 0.475 141 D N 6.166 126.606 120.400 0.068 0.000 2.278 141 D HA 0.430 5.072 4.640 0.003 0.000 0.245 141 D C -0.406 175.816 176.300 -0.129 0.000 1.052 141 D CA -0.232 53.783 54.000 0.025 0.000 0.834 141 D CB 2.914 43.823 40.800 0.182 0.000 1.194 141 D HN 0.073 nan 8.370 nan 0.000 0.481 142 V N 3.747 123.525 119.914 -0.227 0.000 2.340 142 V HA 0.204 4.326 4.120 0.003 0.000 0.277 142 V C 0.148 175.978 176.094 -0.439 0.000 1.017 142 V CA -0.825 61.289 62.300 -0.310 0.000 0.820 142 V CB 0.668 32.404 31.823 -0.145 0.000 1.028 142 V HN 0.543 nan 8.190 nan 0.000 0.436 143 N N 1.620 119.823 118.700 -0.829 0.000 2.753 143 N HA -0.180 4.561 4.740 0.003 0.000 0.251 143 N C 0.023 175.276 175.510 -0.428 0.000 1.097 143 N CA 1.632 54.290 53.050 -0.652 0.000 0.786 143 N CB -0.739 37.580 38.487 -0.281 0.000 1.137 143 N HN 0.831 nan 8.380 nan 0.000 0.566 144 S N -1.513 113.920 115.700 -0.445 0.000 2.558 144 S HA 0.432 4.904 4.470 0.003 0.000 0.277 144 S C 0.584 175.225 174.600 0.069 0.000 1.143 144 S CA -0.181 57.977 58.200 -0.070 0.000 0.865 144 S CB 1.215 64.380 63.200 -0.059 0.000 1.102 144 S HN 0.267 nan 8.310 nan 0.000 0.454 145 V N 0.060 120.005 119.914 0.053 0.000 3.623 145 V HA 0.348 4.470 4.120 0.003 0.000 0.271 145 V C 0.674 176.793 176.094 0.042 0.000 1.248 145 V CA 0.807 63.116 62.300 0.014 0.000 1.156 145 V CB -0.417 31.273 31.823 -0.222 0.000 0.870 145 V HN 0.775 nan 8.190 nan 0.000 0.453 146 D N 2.309 122.742 120.400 0.054 0.000 2.470 146 D HA 0.155 4.796 4.640 0.003 0.000 0.226 146 D C 0.261 176.598 176.300 0.062 0.000 1.196 146 D CA 0.325 54.386 54.000 0.101 0.000 0.979 146 D CB 0.319 41.181 40.800 0.104 0.000 1.059 146 D HN 0.423 nan 8.370 nan 0.000 0.515 147 S N 1.580 117.327 115.700 0.078 0.000 2.571 147 S HA -0.053 4.418 4.470 0.003 0.000 0.298 147 S C 1.792 176.413 174.600 0.035 0.000 1.280 147 S CA -0.590 57.648 58.200 0.062 0.000 1.052 147 S CB 1.496 64.753 63.200 0.094 0.000 0.799 147 S HN 0.351 nan 8.310 nan 0.000 0.501 148 V N 2.675 122.602 119.914 0.022 0.000 2.871 148 V HA 0.073 4.194 4.120 0.003 0.000 0.256 148 V C 0.894 177.000 176.094 0.021 0.000 1.082 148 V CA 1.409 63.717 62.300 0.012 0.000 1.105 148 V CB -0.513 31.312 31.823 0.004 0.000 0.713 148 V HN 0.793 nan 8.190 nan 0.000 0.473 149 K N -0.043 120.376 120.400 0.032 0.000 2.583 149 K HA 0.410 4.732 4.320 0.003 0.000 0.260 149 K C -0.951 175.678 176.600 0.049 0.000 0.931 149 K CA -0.190 56.117 56.287 0.034 0.000 0.849 149 K CB 2.066 34.586 32.500 0.032 0.000 1.347 149 K HN 0.186 nan 8.250 nan 0.000 0.425 150 T N -1.059 113.524 114.554 0.049 0.000 2.887 150 T HA 0.706 5.058 4.350 0.003 0.000 0.292 150 T C -1.287 173.462 174.700 0.082 0.000 1.087 150 T CA -0.804 61.345 62.100 0.082 0.000 1.009 150 T CB 1.807 70.711 68.868 0.061 0.000 1.203 150 T HN 0.344 nan 8.240 nan 0.000 0.518 151 V N 1.539 121.530 119.914 0.128 0.000 2.733 151 V HA 0.617 4.738 4.120 0.003 0.000 0.306 151 V C -2.929 173.294 176.094 0.215 0.000 1.084 151 V CA -2.376 60.004 62.300 0.133 0.000 0.905 151 V CB 2.157 34.047 31.823 0.111 0.000 1.010 151 V HN 0.873 nan 8.190 nan 0.000 0.424 152 P HA 0.185 nan 4.420 nan 0.000 0.265 152 P C -1.520 175.997 177.300 0.363 0.000 1.187 152 P CA 0.553 63.797 63.100 0.242 0.000 0.766 152 P CB 0.259 32.051 31.700 0.154 0.000 0.820 153 W N 2.973 124.363 121.300 0.151 0.000 2.988 153 W HA 0.526 5.190 4.660 0.007 0.000 0.355 153 W C -1.805 174.797 176.519 0.139 0.000 1.233 153 W CA -0.501 56.935 57.345 0.152 0.000 1.176 153 W CB 1.337 30.910 29.460 0.189 0.000 1.477 153 W HN 0.190 nan 8.180 nan 0.000 0.582 154 N N 1.757 119.960 118.700 -0.830 0.000 2.533 154 N HA 0.310 5.052 4.740 0.003 0.000 0.289 154 N C -1.878 172.905 175.510 -1.213 0.000 1.103 154 N CA -0.265 52.355 53.050 -0.717 0.000 0.877 154 N CB 1.960 40.243 38.487 -0.340 0.000 1.419 154 N HN 0.331 nan 8.380 nan 0.000 0.517 155 S N 2.865 117.968 115.700 -0.995 0.000 2.448 155 S HA 0.337 4.809 4.470 0.003 0.000 0.279 155 S C -0.452 173.964 174.600 -0.307 0.000 1.195 155 S CA -0.462 57.289 58.200 -0.748 0.000 1.051 155 S CB -0.081 62.946 63.200 -0.290 0.000 0.948 155 S HN 0.335 nan 8.310 nan 0.000 0.493 156 V N 5.578 125.365 119.914 -0.213 0.000 2.383 156 V HA 0.317 4.439 4.120 0.003 0.000 0.275 156 V C 0.702 176.776 176.094 -0.034 0.000 1.036 156 V CA -0.689 61.550 62.300 -0.103 0.000 0.889 156 V CB 1.316 33.089 31.823 -0.084 0.000 0.985 156 V HN 0.914 nan 8.190 nan 0.000 0.459 157 S N 4.276 119.963 115.700 -0.023 0.000 2.525 157 S HA 0.382 4.853 4.470 0.003 0.000 0.285 157 S C 1.406 176.008 174.600 0.004 0.000 1.283 157 S CA 0.805 59.005 58.200 -0.001 0.000 1.072 157 S CB -0.040 63.158 63.200 -0.003 0.000 0.867 157 S HN 1.835 nan 8.310 nan 0.000 0.492 158 G N 3.009 111.819 108.800 0.015 0.000 2.205 158 G HA2 -0.180 3.781 3.960 0.003 0.000 0.261 158 G HA3 -0.180 3.781 3.960 0.003 0.000 0.261 158 G C 0.281 175.189 174.900 0.012 0.000 0.980 158 G CA 0.155 45.264 45.100 0.014 0.000 0.632 158 G HN 1.482 nan 8.290 nan 0.000 0.533 159 A N 0.097 122.923 122.820 0.011 0.000 2.401 159 A HA 0.684 5.006 4.320 0.003 0.000 0.259 159 A C 0.504 178.079 177.584 -0.014 0.000 1.103 159 A CA 0.189 52.226 52.037 -0.001 0.000 0.789 159 A CB 1.103 20.099 19.000 -0.007 0.000 1.035 159 A HN 1.095 nan 8.150 nan 0.000 0.491 160 V N 3.528 123.418 119.914 -0.039 0.000 2.461 160 V HA 0.295 4.416 4.120 0.003 0.000 0.275 160 V C 0.004 175.999 176.094 -0.166 0.000 1.047 160 V CA -0.186 62.060 62.300 -0.089 0.000 0.955 160 V CB 1.182 32.972 31.823 -0.055 0.000 0.988 160 V HN 0.595 nan 8.190 nan 0.000 0.471 161 V N 5.883 125.566 119.914 -0.385 0.000 2.417 161 V HA 0.442 4.564 4.120 0.003 0.000 0.291 161 V C 0.007 175.783 176.094 -0.529 0.000 1.024 161 V CA -0.995 61.003 62.300 -0.502 0.000 0.861 161 V CB 1.624 32.922 31.823 -0.874 0.000 0.985 161 V HN 0.797 nan 8.190 nan 0.000 0.436 162 K N 3.399 123.623 120.400 -0.292 0.000 2.185 162 K HA 0.777 5.099 4.320 0.003 0.000 0.269 162 K C -1.197 175.243 176.600 -0.266 0.000 0.987 162 K CA -0.559 55.585 56.287 -0.238 0.000 0.865 162 K CB 2.186 34.607 32.500 -0.131 0.000 1.090 162 K HN 0.462 nan 8.250 nan 0.000 0.450 163 V N 1.858 121.526 119.914 -0.410 0.000 2.735 163 V HA 0.425 4.547 4.120 0.003 0.000 0.310 163 V C -0.515 175.284 176.094 -0.492 0.000 1.061 163 V CA -0.764 61.246 62.300 -0.483 0.000 0.913 163 V CB 2.260 33.624 31.823 -0.765 0.000 1.005 163 V HN 0.778 nan 8.190 nan 0.000 0.428 164 T N 3.146 117.546 114.554 -0.256 0.000 2.879 164 T HA 0.654 5.005 4.350 0.003 0.000 0.290 164 T C -0.863 173.799 174.700 -0.062 0.000 0.993 164 T CA -0.403 61.604 62.100 -0.156 0.000 0.975 164 T CB 1.674 70.490 68.868 -0.086 0.000 0.981 164 T HN 0.398 nan 8.240 nan 0.000 0.439 165 V N 4.746 124.659 119.914 -0.003 0.000 2.531 165 V HA 0.589 4.710 4.120 0.003 0.000 0.301 165 V C -0.542 175.603 176.094 0.086 0.000 1.034 165 V CA -0.815 61.550 62.300 0.108 0.000 0.865 165 V CB 1.747 33.728 31.823 0.264 0.000 0.995 165 V HN 0.805 nan 8.190 nan 0.000 0.424 166 I N 4.560 125.141 120.570 0.018 0.000 2.436 166 I HA 0.435 4.607 4.170 0.003 0.000 0.289 166 I C -1.454 174.563 176.117 -0.166 0.000 1.010 166 I CA -0.770 60.477 61.300 -0.087 0.000 1.098 166 I CB 1.991 39.940 38.000 -0.086 0.000 1.266 166 I HN 0.643 nan 8.210 nan 0.000 0.434 167 Y N 5.426 125.389 120.300 -0.561 0.000 2.345 167 Y HA 0.342 4.893 4.550 0.002 0.000 0.331 167 Y C -0.608 175.070 175.900 -0.370 0.000 0.959 167 Y CA -0.958 56.780 58.100 -0.603 0.000 1.204 167 Y CB 1.169 38.845 38.460 -1.306 0.000 1.135 167 Y HN 0.536 nan 8.280 nan 0.000 0.477 168 D N 3.153 123.120 120.400 -0.722 0.000 2.347 168 D HA 0.140 4.781 4.640 0.003 0.000 0.235 168 D C 0.936 176.854 176.300 -0.637 0.000 1.149 168 D CA 0.213 53.918 54.000 -0.493 0.000 0.850 168 D CB 1.281 41.891 40.800 -0.316 0.000 1.061 168 D HN 0.561 nan 8.370 nan 0.000 0.487 169 S N 2.288 117.781 115.700 -0.345 0.000 2.383 169 S HA -0.235 4.237 4.470 0.003 0.000 0.229 169 S C 1.989 176.518 174.600 -0.119 0.000 1.030 169 S CA 1.217 59.331 58.200 -0.143 0.000 1.002 169 S CB -0.437 62.810 63.200 0.078 0.000 0.829 169 S HN 0.398 nan 8.310 nan 0.000 0.467 170 S N 2.140 117.770 115.700 -0.116 0.000 2.353 170 S HA -0.147 4.324 4.470 0.003 0.000 0.222 170 S C 2.090 176.633 174.600 -0.096 0.000 1.035 170 S CA 2.211 60.363 58.200 -0.080 0.000 1.025 170 S CB -1.209 61.950 63.200 -0.069 0.000 0.902 170 S HN 0.902 nan 8.310 nan 0.000 0.440 171 T N -1.648 112.821 114.554 -0.141 0.000 3.107 171 T HA 0.312 4.663 4.350 0.003 0.000 0.249 171 T C 0.514 175.126 174.700 -0.147 0.000 1.096 171 T CA 0.274 62.300 62.100 -0.124 0.000 1.012 171 T CB -0.443 68.354 68.868 -0.119 0.000 0.977 171 T HN 0.558 nan 8.240 nan 0.000 0.527 172 K N 1.009 121.268 120.400 -0.236 0.000 3.069 172 K HA -0.128 4.194 4.320 0.003 0.000 0.267 172 K C -0.638 175.829 176.600 -0.222 0.000 1.082 172 K CA 0.698 56.854 56.287 -0.219 0.000 0.782 172 K CB -2.419 30.081 32.500 -0.000 0.000 1.230 172 K HN 0.461 nan 8.250 nan 0.000 0.488 173 T N 1.202 115.540 114.554 -0.359 0.000 2.806 173 T HA 0.429 4.781 4.350 0.003 0.000 0.290 173 T C -0.299 174.288 174.700 -0.189 0.000 0.966 173 T CA -0.640 61.343 62.100 -0.194 0.000 1.060 173 T CB 1.211 69.988 68.868 -0.151 0.000 0.927 173 T HN 0.205 nan 8.240 nan 0.000 0.485 174 L N 4.501 125.762 121.223 0.063 0.000 2.294 174 L HA 0.573 4.914 4.340 0.003 0.000 0.283 174 L C -0.126 176.807 176.870 0.104 0.000 1.015 174 L CA -0.202 54.755 54.840 0.195 0.000 0.831 174 L CB 0.871 43.131 42.059 0.336 0.000 1.217 174 L HN 0.675 nan 8.230 nan 0.000 0.420 175 S N 3.953 119.690 115.700 0.061 0.000 2.482 175 S HA 0.894 5.365 4.470 0.003 0.000 0.303 175 S C -0.684 173.958 174.600 0.070 0.000 1.091 175 S CA -0.762 57.467 58.200 0.047 0.000 1.057 175 S CB 1.827 65.030 63.200 0.004 0.000 1.031 175 S HN 0.363 nan 8.310 nan 0.000 0.485 176 V N 1.400 121.358 119.914 0.073 0.000 2.540 176 V HA 0.846 4.968 4.120 0.003 0.000 0.302 176 V C -0.081 176.045 176.094 0.053 0.000 1.035 176 V CA -0.802 61.547 62.300 0.082 0.000 0.873 176 V CB 1.500 33.392 31.823 0.114 0.000 0.992 176 V HN 1.202 nan 8.190 nan 0.000 0.428 177 A N 4.297 127.137 122.820 0.034 0.000 2.310 177 A HA 0.812 5.133 4.320 0.003 0.000 0.304 177 A C -0.814 176.783 177.584 0.021 0.000 1.231 177 A CA -0.495 51.556 52.037 0.024 0.000 0.799 177 A CB 1.202 20.203 19.000 0.003 0.000 1.162 177 A HN 0.693 nan 8.150 nan 0.000 0.486 178 V N 2.615 122.563 119.914 0.055 0.000 2.370 178 V HA 0.435 4.557 4.120 0.003 0.000 0.283 178 V C 0.193 176.336 176.094 0.081 0.000 1.023 178 V CA -0.281 62.058 62.300 0.066 0.000 0.857 178 V CB 1.504 33.385 31.823 0.096 0.000 0.985 178 V HN 0.836 nan 8.190 nan 0.000 0.443 179 T N 4.999 119.573 114.554 0.034 0.000 2.781 179 T HA 0.337 4.689 4.350 0.003 0.000 0.305 179 T C 0.146 174.885 174.700 0.066 0.000 1.001 179 T CA -0.370 61.756 62.100 0.042 0.000 0.950 179 T CB 0.223 69.088 68.868 -0.005 0.000 0.955 179 T HN 0.670 nan 8.240 nan 0.000 0.471 180 N N 1.709 120.486 118.700 0.127 0.000 2.381 180 N HA 0.137 4.879 4.740 0.003 0.000 0.254 180 N C 1.189 176.730 175.510 0.051 0.000 1.264 180 N CA -0.480 52.648 53.050 0.130 0.000 0.942 180 N CB 0.514 39.096 38.487 0.158 0.000 1.190 180 N HN 0.535 nan 8.380 nan 0.000 0.495 181 D N -0.050 120.367 120.400 0.030 0.000 2.123 181 D HA -0.194 4.448 4.640 0.003 0.000 0.196 181 D C 1.131 177.436 176.300 0.008 0.000 0.992 181 D CA 1.468 55.472 54.000 0.005 0.000 0.833 181 D CB -0.174 40.623 40.800 -0.005 0.000 0.954 181 D HN 0.749 nan 8.370 nan 0.000 0.455 182 N N -1.861 116.847 118.700 0.013 0.000 2.520 182 N HA -0.032 4.710 4.740 0.003 0.000 0.185 182 N C 1.478 176.998 175.510 0.018 0.000 1.068 182 N CA 0.875 53.932 53.050 0.012 0.000 0.911 182 N CB 0.272 38.766 38.487 0.011 0.000 0.961 182 N HN 0.282 nan 8.380 nan 0.000 0.446 183 G N 0.088 108.903 108.800 0.024 0.000 2.307 183 G HA2 -0.216 3.746 3.960 0.003 0.000 0.210 183 G HA3 -0.216 3.746 3.960 0.003 0.000 0.210 183 G C -0.514 174.407 174.900 0.035 0.000 1.005 183 G CA 0.030 45.145 45.100 0.024 0.000 0.634 183 G HN 0.394 nan 8.290 nan 0.000 0.496 184 D N 1.441 121.870 120.400 0.047 0.000 2.368 184 D HA 0.502 5.143 4.640 0.003 0.000 0.240 184 D C 1.131 177.480 176.300 0.082 0.000 1.169 184 D CA 0.755 54.791 54.000 0.061 0.000 0.906 184 D CB 1.183 42.025 40.800 0.069 0.000 1.187 184 D HN 0.812 nan 8.370 nan 0.000 0.435 185 I N -2.679 117.939 120.570 0.079 0.000 2.693 185 I HA 0.537 4.708 4.170 0.003 0.000 0.303 185 I C -0.514 175.670 176.117 0.113 0.000 1.025 185 I CA -0.631 60.722 61.300 0.089 0.000 1.086 185 I CB 2.234 40.267 38.000 0.055 0.000 1.268 185 I HN -0.040 nan 8.210 nan 0.000 0.440 186 T N 2.733 117.366 114.554 0.132 0.000 2.848 186 T HA 0.584 4.935 4.350 0.003 0.000 0.285 186 T C -0.173 174.582 174.700 0.091 0.000 0.995 186 T CA -0.560 61.624 62.100 0.141 0.000 0.970 186 T CB 1.681 70.684 68.868 0.225 0.000 0.976 186 T HN 0.912 nan 8.240 nan 0.000 0.441 187 T N 0.570 115.168 114.554 0.075 0.000 2.924 187 T HA 0.865 5.217 4.350 0.003 0.000 0.291 187 T C -0.695 174.035 174.700 0.051 0.000 1.045 187 T CA -0.934 61.198 62.100 0.054 0.000 1.015 187 T CB 1.687 70.580 68.868 0.042 0.000 1.103 187 T HN 0.665 nan 8.240 nan 0.000 0.496 188 I N 0.579 121.175 120.570 0.044 0.000 2.710 188 I HA 0.636 4.808 4.170 0.003 0.000 0.290 188 I C -1.580 174.563 176.117 0.044 0.000 1.318 188 I CA -0.807 60.517 61.300 0.042 0.000 1.045 188 I CB 1.545 39.566 38.000 0.034 0.000 1.307 188 I HN 1.169 nan 8.210 nan 0.000 0.424 189 A N 5.391 128.235 122.820 0.039 0.000 2.413 189 A HA 0.919 5.240 4.320 0.003 0.000 0.307 189 A C -1.305 176.303 177.584 0.041 0.000 1.087 189 A CA -0.448 51.612 52.037 0.039 0.000 0.750 189 A CB 2.050 21.062 19.000 0.020 0.000 1.296 189 A HN 0.612 nan 8.150 nan 0.000 0.423 190 Q N 0.460 120.290 119.800 0.050 0.000 2.443 190 Q HA 0.437 4.779 4.340 0.003 0.000 0.258 190 Q C -2.073 173.963 176.000 0.061 0.000 0.967 190 Q CA -0.349 55.485 55.803 0.050 0.000 0.951 190 Q CB 1.757 30.531 28.738 0.060 0.000 1.459 190 Q HN 0.728 nan 8.270 nan 0.000 0.415 191 V N 4.084 124.021 119.914 0.039 0.000 2.508 191 V HA 0.526 4.647 4.120 0.003 0.000 0.281 191 V C -0.441 175.696 176.094 0.071 0.000 1.041 191 V CA -0.058 62.267 62.300 0.040 0.000 1.016 191 V CB 1.068 32.897 31.823 0.010 0.000 0.984 191 V HN 0.611 nan 8.190 nan 0.000 0.478 192 V N 4.233 124.229 119.914 0.137 0.000 2.567 192 V HA 0.320 4.442 4.120 0.003 0.000 0.298 192 V C -0.485 175.715 176.094 0.176 0.000 1.047 192 V CA -0.817 61.563 62.300 0.134 0.000 0.880 192 V CB 2.017 33.927 31.823 0.146 0.000 1.009 192 V HN 0.806 nan 8.190 nan 0.000 0.429 193 D N 4.083 124.531 120.400 0.079 0.000 2.393 193 D HA 0.290 4.932 4.640 0.003 0.000 0.232 193 D C 1.041 177.342 176.300 0.001 0.000 1.192 193 D CA 0.006 54.036 54.000 0.051 0.000 0.882 193 D CB 1.348 42.133 40.800 -0.024 0.000 1.038 193 D HN 0.480 nan 8.370 nan 0.000 0.499 194 L N 3.471 124.712 121.223 0.029 0.000 2.141 194 L HA -0.117 4.224 4.340 0.003 0.000 0.209 194 L C 2.413 179.189 176.870 -0.157 0.000 1.094 194 L CA 0.790 55.606 54.840 -0.040 0.000 0.763 194 L CB -0.197 41.834 42.059 -0.046 0.000 0.908 194 L HN 0.371 nan 8.230 nan 0.000 0.437 195 K N 0.712 120.894 120.400 -0.364 0.000 2.147 195 K HA -0.159 4.163 4.320 0.003 0.000 0.205 195 K C 1.978 178.156 176.600 -0.704 0.000 1.049 195 K CA 1.312 56.986 56.287 -1.021 0.000 0.936 195 K CB 0.031 31.988 32.500 -0.906 0.000 0.722 195 K HN 0.275 nan 8.250 nan 0.000 0.446 196 A N 0.547 123.169 122.820 -0.329 0.000 2.030 196 A HA 0.026 4.348 4.320 0.003 0.000 0.215 196 A C 1.591 179.127 177.584 -0.079 0.000 1.164 196 A CA 0.618 52.543 52.037 -0.187 0.000 0.697 196 A CB 0.082 19.006 19.000 -0.127 0.000 0.827 196 A HN 0.112 nan 8.150 nan 0.000 0.457 197 K N -0.885 119.489 120.400 -0.044 0.000 2.335 197 K HA 0.380 4.701 4.320 0.003 0.000 0.195 197 K C 0.159 176.866 176.600 0.179 0.000 1.058 197 K CA 0.353 56.661 56.287 0.036 0.000 0.988 197 K CB 0.072 32.574 32.500 0.003 0.000 0.880 197 K HN 0.416 nan 8.250 nan 0.000 0.513 198 L N 1.923 123.239 121.223 0.155 0.000 2.301 198 L HA 0.415 4.756 4.340 0.003 0.000 0.264 198 L C -2.338 174.772 176.870 0.399 0.000 1.016 198 L CA -2.295 52.671 54.840 0.209 0.000 0.821 198 L CB 2.096 44.204 42.059 0.082 0.000 1.346 198 L HN -0.135 nan 8.230 nan 0.000 0.429 199 P HA 0.143 nan 4.420 nan 0.000 0.279 199 P C -0.217 177.190 177.300 0.177 0.000 1.282 199 P CA -0.330 62.946 63.100 0.292 0.000 0.788 199 P CB 0.792 32.547 31.700 0.093 0.000 1.139 200 E N -0.271 119.698 120.200 -0.385 0.000 2.110 200 E HA -0.143 4.208 4.350 0.003 0.000 0.193 200 E C 0.373 176.777 176.600 -0.327 0.000 0.988 200 E CA 1.218 57.081 56.400 -0.894 0.000 0.804 200 E CB -0.116 29.018 29.700 -0.943 0.000 0.745 200 E HN 0.353 nan 8.360 nan 0.000 0.458 201 R N 0.506 120.898 120.500 -0.179 0.000 2.393 201 R HA 0.374 4.715 4.340 0.003 0.000 0.310 201 R C -0.513 175.746 176.300 -0.069 0.000 0.968 201 R CA -0.480 55.568 56.100 -0.087 0.000 0.867 201 R CB 1.927 32.179 30.300 -0.080 0.000 1.124 201 R HN -0.056 nan 8.270 nan 0.000 0.450 202 V N -1.599 118.279 119.914 -0.061 0.000 3.156 202 V HA 0.658 4.780 4.120 0.003 0.000 0.310 202 V C -1.014 174.990 176.094 -0.150 0.000 1.234 202 V CA -1.145 61.068 62.300 -0.144 0.000 1.065 202 V CB 2.436 34.112 31.823 -0.246 0.000 1.088 202 V HN 0.590 nan 8.190 nan 0.000 0.451 203 K N 0.350 120.588 120.400 -0.270 0.000 2.375 203 K HA 0.686 5.008 4.320 0.003 0.000 0.249 203 K C -1.957 174.345 176.600 -0.496 0.000 0.942 203 K CA -0.323 55.831 56.287 -0.220 0.000 0.806 203 K CB 2.482 34.882 32.500 -0.168 0.000 1.227 203 K HN 0.575 nan 8.250 nan 0.000 0.430 204 F N 0.137 119.919 119.950 -0.279 0.000 2.458 204 F HA 0.668 5.197 4.527 0.002 0.000 0.330 204 F C 0.883 176.411 175.800 -0.453 0.000 1.082 204 F CA -0.005 57.742 58.000 -0.421 0.000 0.995 204 F CB 2.236 41.155 39.000 -0.135 0.000 1.170 204 F HN 0.686 nan 8.300 nan 0.000 0.478 205 G N 0.972 109.253 108.800 -0.865 0.000 2.430 205 G HA2 0.555 4.516 3.960 0.003 0.000 0.300 205 G HA3 0.555 4.516 3.960 0.003 0.000 0.300 205 G C -2.292 171.977 174.900 -1.051 0.000 1.330 205 G CA -0.789 43.803 45.100 -0.848 0.000 0.813 205 G HN 0.292 nan 8.290 nan 0.000 0.487 206 F N 0.076 119.857 119.950 -0.281 0.000 2.551 206 F HA 0.814 5.342 4.527 0.002 0.000 0.316 206 F C 0.466 176.311 175.800 0.076 0.000 1.089 206 F CA -0.783 57.160 58.000 -0.095 0.000 0.915 206 F CB 2.775 41.602 39.000 -0.289 0.000 1.186 206 F HN 0.509 nan 8.300 nan 0.000 0.456 207 S N 1.462 117.287 115.700 0.207 0.000 2.549 207 S HA 0.940 5.412 4.470 0.003 0.000 0.280 207 S C -1.268 173.242 174.600 -0.150 0.000 1.109 207 S CA -0.301 57.878 58.200 -0.035 0.000 0.905 207 S CB 1.461 64.485 63.200 -0.293 0.000 1.081 207 S HN 1.002 nan 8.310 nan 0.000 0.477 208 A N 2.008 124.683 122.820 -0.243 0.000 2.566 208 A HA 0.970 5.292 4.320 0.003 0.000 0.292 208 A C -0.574 176.765 177.584 -0.408 0.000 1.112 208 A CA -0.349 51.425 52.037 -0.439 0.000 0.707 208 A CB 1.500 20.089 19.000 -0.685 0.000 1.302 208 A HN 1.744 nan 8.150 nan 0.000 0.409 209 S N -0.944 114.486 115.700 -0.450 0.000 2.636 209 S HA 0.911 5.383 4.470 0.003 0.000 0.268 209 S C -0.242 174.274 174.600 -0.141 0.000 1.159 209 S CA -0.102 57.949 58.200 -0.248 0.000 0.815 209 S CB 1.022 64.112 63.200 -0.184 0.000 1.130 209 S HN 2.369 nan 8.310 nan 0.000 0.471 210 G N 0.006 108.759 108.800 -0.078 0.000 2.788 210 G HA2 0.790 4.752 3.960 0.003 0.000 0.293 210 G HA3 0.790 4.752 3.960 0.003 0.000 0.293 210 G C -0.573 174.290 174.900 -0.061 0.000 1.392 210 G CA -0.125 44.955 45.100 -0.034 0.000 0.810 210 G HN 1.623 nan 8.290 nan 0.000 0.508 211 S N -1.514 114.148 115.700 -0.063 0.000 2.998 211 S HA 0.516 4.988 4.470 0.003 0.000 0.307 211 S C 1.322 175.898 174.600 -0.040 0.000 1.063 211 S CA -0.169 57.996 58.200 -0.058 0.000 0.895 211 S CB 0.792 63.945 63.200 -0.078 0.000 1.362 211 S HN 0.772 nan 8.310 nan 0.000 0.657 212 L N 0.443 121.659 121.223 -0.012 0.000 2.023 212 L HA 0.243 4.585 4.340 0.003 0.000 0.205 212 L C 2.095 179.038 176.870 0.122 0.000 1.073 212 L CA 1.907 56.767 54.840 0.033 0.000 0.745 212 L CB -0.929 41.150 42.059 0.033 0.000 0.900 212 L HN 0.894 nan 8.230 nan 0.000 0.435 213 G N -1.353 107.510 108.800 0.104 0.000 2.887 213 G HA2 0.123 4.085 3.960 0.003 0.000 0.211 213 G HA3 0.123 4.085 3.960 0.003 0.000 0.211 213 G C 0.661 175.679 174.900 0.197 0.000 1.152 213 G CA 0.384 45.596 45.100 0.187 0.000 0.769 213 G HN 0.461 nan 8.290 nan 0.000 0.541 214 G N 0.535 109.370 108.800 0.059 0.000 2.428 214 G HA2 0.623 4.584 3.960 0.003 0.000 0.320 214 G HA3 0.623 4.584 3.960 0.003 0.000 0.320 214 G C -0.494 174.412 174.900 0.010 0.000 1.098 214 G CA -0.639 44.474 45.100 0.021 0.000 0.984 214 G HN 0.242 nan 8.290 nan 0.000 0.444 215 R N 1.478 121.996 120.500 0.030 0.000 2.668 215 R HA 0.577 4.919 4.340 0.003 0.000 0.272 215 R C -0.797 175.488 176.300 -0.025 0.000 1.019 215 R CA -0.874 55.185 56.100 -0.069 0.000 0.894 215 R CB 2.448 32.518 30.300 -0.383 0.000 1.228 215 R HN 0.785 nan 8.270 nan 0.000 0.460 216 Q N 1.321 121.083 119.800 -0.063 0.000 2.738 216 Q HA 0.431 4.773 4.340 0.003 0.000 0.301 216 Q C -1.317 174.538 176.000 -0.242 0.000 0.901 216 Q CA -0.962 54.752 55.803 -0.147 0.000 0.756 216 Q CB 1.207 29.827 28.738 -0.197 0.000 1.463 216 Q HN 0.487 nan 8.270 nan 0.000 0.432 217 I N 1.850 122.289 120.570 -0.217 0.000 2.371 217 I HA 0.244 4.415 4.170 0.003 0.000 0.290 217 I C -0.817 175.141 176.117 -0.265 0.000 1.028 217 I CA -0.412 60.795 61.300 -0.154 0.000 1.345 217 I CB 0.427 38.388 38.000 -0.066 0.000 1.407 217 I HN 0.515 nan 8.210 nan 0.000 0.501 218 H N 6.721 125.783 119.070 -0.012 0.000 2.685 218 H HA 0.531 5.089 4.556 0.003 0.000 0.307 218 H C -0.836 174.475 175.328 -0.029 0.000 1.017 218 H CA -0.404 55.634 56.048 -0.017 0.000 1.237 218 H CB 0.912 30.642 29.762 -0.052 0.000 1.409 218 H HN 0.382 nan 8.280 nan 0.000 0.488 219 L N 4.133 125.413 121.223 0.096 0.000 2.322 219 L HA 0.424 4.766 4.340 0.003 0.000 0.281 219 L C -0.567 176.328 176.870 0.042 0.000 1.014 219 L CA -0.889 53.984 54.840 0.054 0.000 0.815 219 L CB 1.647 43.744 42.059 0.064 0.000 1.247 219 L HN 0.509 nan 8.230 nan 0.000 0.421 220 I N 3.159 123.694 120.570 -0.058 0.000 2.330 220 I HA 0.315 4.486 4.170 0.003 0.000 0.289 220 I C 0.820 177.001 176.117 0.107 0.000 1.001 220 I CA -0.056 61.166 61.300 -0.130 0.000 1.193 220 I CB 1.528 39.249 38.000 -0.466 0.000 1.345 220 I HN 0.711 nan 8.210 nan 0.000 0.461 221 R N 3.057 123.675 120.500 0.197 0.000 2.146 221 R HA 0.143 4.484 4.340 0.003 0.000 0.206 221 R C 0.304 176.821 176.300 0.362 0.000 1.049 221 R CA 0.410 56.670 56.100 0.268 0.000 1.029 221 R CB 0.372 30.763 30.300 0.152 0.000 0.949 221 R HN 0.774 nan 8.270 nan 0.000 0.471 222 S N -1.589 114.340 115.700 0.381 0.000 2.588 222 S HA 0.517 4.989 4.470 0.003 0.000 0.269 222 S C -2.145 172.839 174.600 0.640 0.000 1.157 222 S CA -0.959 57.477 58.200 0.393 0.000 0.824 222 S CB 2.073 65.416 63.200 0.239 0.000 1.126 222 S HN 0.255 nan 8.310 nan 0.000 0.464 223 W N 2.161 123.728 121.300 0.445 0.000 3.651 223 W HA 0.600 5.262 4.660 0.003 0.000 0.322 223 W C -1.413 175.411 176.519 0.509 0.000 1.132 223 W CA -0.314 57.388 57.345 0.595 0.000 1.277 223 W CB 1.275 31.238 29.460 0.838 0.000 1.249 223 W HN 1.210 nan 8.180 nan 0.000 0.448 224 S N 4.741 120.687 115.700 0.411 0.000 2.532 224 S HA 0.906 5.378 4.470 0.003 0.000 0.301 224 S C -1.421 173.055 174.600 -0.206 0.000 1.083 224 S CA -0.557 57.633 58.200 -0.016 0.000 1.025 224 S CB 2.671 65.874 63.200 0.005 0.000 1.056 224 S HN 0.695 nan 8.310 nan 0.000 0.494 225 F N 0.567 119.979 119.950 -0.897 0.000 2.641 225 F HA 0.685 5.213 4.527 0.002 0.000 0.308 225 F C -1.473 173.807 175.800 -0.867 0.000 1.105 225 F CA -0.039 57.374 58.000 -0.979 0.000 0.964 225 F CB 1.961 39.968 39.000 -1.655 0.000 1.294 225 F HN 0.758 nan 8.300 nan 0.000 0.442 226 T N 3.212 117.059 114.554 -1.179 0.000 3.172 226 T HA 0.574 4.926 4.350 0.003 0.000 0.320 226 T C -1.448 172.755 174.700 -0.828 0.000 1.085 226 T CA -0.789 60.852 62.100 -0.764 0.000 1.052 226 T CB 1.459 70.089 68.868 -0.397 0.000 1.107 226 T HN 0.749 nan 8.240 nan 0.000 0.458 227 S N 1.639 117.048 115.700 -0.485 0.000 2.548 227 S HA 0.880 5.351 4.470 0.003 0.000 0.286 227 S C -0.900 173.683 174.600 -0.029 0.000 1.098 227 S CA -0.738 57.350 58.200 -0.186 0.000 0.930 227 S CB 2.107 65.304 63.200 -0.006 0.000 1.070 227 S HN 0.531 nan 8.310 nan 0.000 0.480 228 T N 2.873 117.446 114.554 0.033 0.000 2.928 228 T HA 0.557 4.909 4.350 0.003 0.000 0.296 228 T C -1.381 173.371 174.700 0.087 0.000 1.000 228 T CA -0.470 61.655 62.100 0.041 0.000 0.989 228 T CB 1.221 70.093 68.868 0.006 0.000 1.005 228 T HN 0.731 nan 8.240 nan 0.000 0.442 229 L N 4.568 125.846 121.223 0.092 0.000 2.313 229 L HA 0.616 4.958 4.340 0.003 0.000 0.283 229 L C -0.864 176.053 176.870 0.079 0.000 1.013 229 L CA -0.813 54.093 54.840 0.110 0.000 0.816 229 L CB 0.746 42.882 42.059 0.127 0.000 1.236 229 L HN 0.504 nan 8.230 nan 0.000 0.419 230 I N 4.918 125.534 120.570 0.076 0.000 2.421 230 I HA 0.103 4.275 4.170 0.003 0.000 0.291 230 I C 1.416 177.569 176.117 0.060 0.000 1.089 230 I CA 0.235 61.569 61.300 0.056 0.000 1.354 230 I CB 0.637 38.666 38.000 0.049 0.000 1.413 230 I HN 0.835 nan 8.210 nan 0.000 0.513 231 T N 0.795 115.377 114.554 0.048 0.000 3.081 231 T HA -0.008 4.343 4.350 0.003 0.000 0.255 231 T C 0.973 175.696 174.700 0.038 0.000 1.113 231 T CA 0.195 62.322 62.100 0.044 0.000 1.082 231 T CB 0.080 68.969 68.868 0.035 0.000 0.939 231 T HN 0.575 nan 8.240 nan 0.000 0.506 232 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 68.881 68.868 0.022 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658