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 2tep_1_C DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.604 177.584 0.034 0.000 1.274 1 A CA 0.000 52.055 52.037 0.030 0.000 0.836 1 A CB 0.000 19.015 19.000 0.026 0.000 0.831 2 E N 0.880 121.108 120.200 0.047 0.000 2.102 2 E HA 0.574 4.927 4.350 0.005 0.000 0.263 2 E C -0.951 175.685 176.600 0.060 0.000 0.894 2 E CA -0.135 56.297 56.400 0.054 0.000 0.746 2 E CB 1.014 30.752 29.700 0.064 0.000 1.129 2 E HN 0.573 nan 8.360 nan 0.000 0.416 3 T N 2.649 117.230 114.554 0.046 0.000 2.856 3 T HA 0.451 4.804 4.350 0.005 0.000 0.283 3 T C -0.834 173.896 174.700 0.050 0.000 1.008 3 T CA -0.535 61.585 62.100 0.033 0.000 0.997 3 T CB 1.578 70.444 68.868 -0.002 0.000 0.992 3 T HN 0.195 nan 8.240 nan 0.000 0.454 4 V N 3.112 123.060 119.914 0.057 0.000 2.531 4 V HA 0.774 4.897 4.120 0.005 0.000 0.301 4 V C -0.503 175.600 176.094 0.015 0.000 1.034 4 V CA -0.814 61.553 62.300 0.112 0.000 0.865 4 V CB 1.712 33.682 31.823 0.245 0.000 0.995 4 V HN 1.066 nan 8.190 nan 0.000 0.424 5 S N 4.680 120.373 115.700 -0.012 0.000 2.566 5 S HA 0.894 5.367 4.470 0.005 0.000 0.273 5 S C -1.066 173.458 174.600 -0.126 0.000 1.157 5 S CA -0.709 57.380 58.200 -0.185 0.000 0.938 5 S CB 1.800 64.886 63.200 -0.190 0.000 1.087 5 S HN 0.916 nan 8.310 nan 0.000 0.474 6 F N -0.111 119.697 119.950 -0.238 0.000 2.650 6 F HA 0.912 5.441 4.527 0.004 0.000 0.320 6 F C -0.884 174.681 175.800 -0.393 0.000 1.091 6 F CA -1.090 56.691 58.000 -0.365 0.000 0.962 6 F CB 1.348 40.045 39.000 -0.505 0.000 1.363 6 F HN 0.657 nan 8.300 nan 0.000 0.482 7 N N 0.743 119.325 118.700 -0.197 0.000 2.655 7 N HA 0.339 5.082 4.740 0.005 0.000 0.277 7 N C -2.415 172.923 175.510 -0.286 0.000 1.177 7 N CA -0.514 52.437 53.050 -0.164 0.000 0.882 7 N CB 0.766 39.172 38.487 -0.135 0.000 1.481 7 N HN 0.595 nan 8.380 nan 0.000 0.547 8 F N 2.283 122.273 119.950 0.067 0.000 2.385 8 F HA 0.475 5.005 4.527 0.006 0.000 0.360 8 F C 1.565 177.255 175.800 -0.184 0.000 1.122 8 F CA -0.727 57.182 58.000 -0.152 0.000 1.090 8 F CB 1.419 40.205 39.000 -0.355 0.000 1.150 8 F HN 0.432 nan 8.300 nan 0.000 0.472 9 N N 0.900 119.570 118.700 -0.050 0.000 2.325 9 N HA 0.024 4.767 4.740 0.005 0.000 0.182 9 N C -0.332 175.133 175.510 -0.075 0.000 1.088 9 N CA 0.349 53.385 53.050 -0.024 0.000 0.879 9 N CB 0.612 39.093 38.487 -0.010 0.000 0.983 9 N HN 0.581 nan 8.380 nan 0.000 0.471 10 S N -0.702 114.874 115.700 -0.206 0.000 2.558 10 S HA 0.578 5.051 4.470 0.005 0.000 0.277 10 S C -1.290 173.126 174.600 -0.308 0.000 1.143 10 S CA -0.877 57.221 58.200 -0.170 0.000 0.865 10 S CB 0.761 63.959 63.200 -0.003 0.000 1.102 10 S HN -0.052 nan 8.310 nan 0.000 0.454 11 F N 1.448 121.511 119.950 0.188 0.000 2.541 11 F HA 0.881 5.410 4.527 0.005 0.000 0.331 11 F C 0.818 176.709 175.800 0.152 0.000 1.057 11 F CA -0.241 57.870 58.000 0.185 0.000 0.975 11 F CB 2.314 41.399 39.000 0.142 0.000 1.246 11 F HN 0.970 nan 8.300 nan 0.000 0.484 12 S N -1.123 114.800 115.700 0.373 0.000 2.570 12 S HA 0.533 5.006 4.470 0.005 0.000 0.270 12 S C -1.270 173.471 174.600 0.236 0.000 1.149 12 S CA -1.224 57.111 58.200 0.225 0.000 0.837 12 S CB 1.676 64.977 63.200 0.168 0.000 1.124 12 S HN 0.603 nan 8.310 nan 0.000 0.465 13 E N 0.248 120.499 120.200 0.086 0.000 2.369 13 E HA 0.496 4.849 4.350 0.005 0.000 0.255 13 E C 1.041 177.726 176.600 0.142 0.000 1.172 13 E CA -0.187 56.227 56.400 0.023 0.000 0.932 13 E CB 0.052 29.680 29.700 -0.120 0.000 1.040 13 E HN 1.339 nan 8.360 nan 0.000 0.454 14 G N 1.428 110.330 108.800 0.171 0.000 2.203 14 G HA2 -0.370 3.593 3.960 0.005 0.000 0.263 14 G HA3 -0.370 3.593 3.960 0.005 0.000 0.263 14 G C -0.107 174.881 174.900 0.148 0.000 1.012 14 G CA 0.763 45.947 45.100 0.139 0.000 0.749 14 G HN 0.635 nan 8.290 nan 0.000 0.512 15 N N 0.589 119.414 118.700 0.209 0.000 2.439 15 N HA 0.407 5.150 4.740 0.005 0.000 0.249 15 N C -0.438 175.136 175.510 0.107 0.000 1.003 15 N CA -1.697 51.455 53.050 0.169 0.000 0.942 15 N CB 1.383 40.012 38.487 0.238 0.000 1.115 15 N HN 0.006 nan 8.380 nan 0.000 0.505 16 P HA -0.118 nan 4.420 nan 0.000 0.226 16 P C 0.518 177.781 177.300 -0.061 0.000 1.146 16 P CA 0.704 63.803 63.100 -0.001 0.000 0.773 16 P CB 0.201 31.901 31.700 0.001 0.000 0.772 17 A N -0.743 122.064 122.820 -0.022 0.000 2.251 17 A HA 0.254 4.577 4.320 0.005 0.000 0.209 17 A C 1.075 178.548 177.584 -0.186 0.000 1.187 17 A CA 0.151 52.135 52.037 -0.088 0.000 0.823 17 A CB -0.437 18.644 19.000 0.135 0.000 0.846 17 A HN 0.188 nan 8.150 nan 0.000 0.486 18 I N -0.445 119.996 120.570 -0.215 0.000 2.686 18 I HA 0.225 4.398 4.170 0.005 0.000 0.295 18 I C -0.979 174.805 176.117 -0.555 0.000 1.114 18 I CA -0.606 60.447 61.300 -0.412 0.000 1.038 18 I CB 2.348 40.027 38.000 -0.535 0.000 1.238 18 I HN 0.113 nan 8.210 nan 0.000 0.420 19 N N 4.360 122.724 118.700 -0.560 0.000 2.399 19 N HA 0.558 5.301 4.740 0.005 0.000 0.295 19 N C -1.624 173.541 175.510 -0.575 0.000 1.048 19 N CA -0.540 52.251 53.050 -0.431 0.000 0.886 19 N CB 1.657 40.001 38.487 -0.239 0.000 1.185 19 N HN 0.225 nan 8.380 nan 0.000 0.487 20 F N 1.432 121.349 119.950 -0.054 0.000 2.426 20 F HA 0.351 4.881 4.527 0.006 0.000 0.348 20 F C 0.207 175.980 175.800 -0.045 0.000 1.124 20 F CA -0.584 57.383 58.000 -0.055 0.000 1.008 20 F CB 1.496 40.466 39.000 -0.051 0.000 1.139 20 F HN 0.163 nan 8.300 nan 0.000 0.452 21 Q N 1.989 121.858 119.800 0.115 0.000 2.337 21 Q HA 0.650 4.993 4.340 0.005 0.000 0.270 21 Q C 0.255 176.276 176.000 0.036 0.000 1.043 21 Q CA -0.716 55.117 55.803 0.050 0.000 0.794 21 Q CB 2.675 31.420 28.738 0.012 0.000 1.281 21 Q HN 0.941 nan 8.270 nan 0.000 0.446 22 G N 2.286 111.094 108.800 0.014 0.000 2.542 22 G HA2 -0.243 3.720 3.960 0.005 0.000 0.235 22 G HA3 -0.243 3.720 3.960 0.005 0.000 0.235 22 G C -0.354 174.544 174.900 -0.004 0.000 1.286 22 G CA -0.216 44.880 45.100 -0.007 0.000 0.904 22 G HN 0.714 nan 8.290 nan 0.000 0.577 23 D N 0.574 120.963 120.400 -0.018 0.000 2.332 23 D HA 0.198 4.841 4.640 0.005 0.000 0.244 23 D C 1.483 177.768 176.300 -0.026 0.000 1.136 23 D CA 0.537 54.522 54.000 -0.025 0.000 0.884 23 D CB -0.189 40.593 40.800 -0.030 0.000 0.906 23 D HN 0.483 nan 8.370 nan 0.000 0.520 24 V N 0.515 120.425 119.914 -0.008 0.000 2.901 24 V HA 0.135 4.258 4.120 0.005 0.000 0.307 24 V C 0.894 176.929 176.094 -0.100 0.000 1.084 24 V CA 0.392 62.685 62.300 -0.012 0.000 1.184 24 V CB 1.125 33.009 31.823 0.102 0.000 0.941 24 V HN 0.105 nan 8.190 nan 0.000 0.493 25 T N 3.063 117.542 114.554 -0.126 0.000 2.932 25 T HA 0.530 4.883 4.350 0.005 0.000 0.318 25 T C -1.216 173.382 174.700 -0.169 0.000 1.265 25 T CA -0.430 61.561 62.100 -0.182 0.000 1.036 25 T CB 1.624 70.427 68.868 -0.109 0.000 1.209 25 T HN 0.405 nan 8.240 nan 0.000 0.484 26 V N 5.767 125.556 119.914 -0.208 0.000 2.394 26 V HA 0.482 4.605 4.120 0.005 0.000 0.282 26 V C 0.434 176.502 176.094 -0.043 0.000 1.031 26 V CA -0.771 61.467 62.300 -0.104 0.000 0.881 26 V CB 1.068 32.830 31.823 -0.102 0.000 0.982 26 V HN 0.765 nan 8.190 nan 0.000 0.451 27 L N 3.493 124.719 121.223 0.004 0.000 2.453 27 L HA 0.239 4.582 4.340 0.005 0.000 0.261 27 L C 1.849 178.737 176.870 0.029 0.000 1.179 27 L CA -0.116 54.733 54.840 0.014 0.000 0.813 27 L CB 1.136 43.212 42.059 0.027 0.000 1.110 27 L HN 0.851 nan 8.230 nan 0.000 0.466 28 S N 0.183 115.897 115.700 0.022 0.000 2.419 28 S HA -0.184 4.289 4.470 0.005 0.000 0.235 28 S C 1.251 175.874 174.600 0.040 0.000 1.019 28 S CA 1.255 59.471 58.200 0.026 0.000 0.982 28 S CB -0.601 62.610 63.200 0.018 0.000 0.789 28 S HN 0.869 nan 8.310 nan 0.000 0.490 29 N N 1.562 120.290 118.700 0.046 0.000 2.461 29 N HA 0.186 4.929 4.740 0.005 0.000 0.188 29 N C 1.230 176.786 175.510 0.077 0.000 1.134 29 N CA 0.797 53.879 53.050 0.053 0.000 0.878 29 N CB -0.572 37.944 38.487 0.048 0.000 0.972 29 N HN 0.646 nan 8.380 nan 0.000 0.456 30 G N -0.536 108.322 108.800 0.097 0.000 2.175 30 G HA2 -0.276 3.687 3.960 0.005 0.000 0.244 30 G HA3 -0.276 3.687 3.960 0.005 0.000 0.244 30 G C -0.303 174.741 174.900 0.240 0.000 0.982 30 G CA -0.053 45.135 45.100 0.148 0.000 0.641 30 G HN 0.548 nan 8.290 nan 0.000 0.527 31 N N -0.366 118.444 118.700 0.184 0.000 2.445 31 N HA 0.597 5.340 4.740 0.005 0.000 0.264 31 N C -0.246 175.353 175.510 0.147 0.000 1.227 31 N CA -0.294 52.878 53.050 0.204 0.000 0.963 31 N CB 0.973 39.532 38.487 0.121 0.000 1.188 31 N HN 0.173 nan 8.380 nan 0.000 0.491 32 I N 1.222 121.833 120.570 0.068 0.000 2.362 32 I HA 0.091 4.264 4.170 0.005 0.000 0.289 32 I C -0.302 175.795 176.117 -0.033 0.000 0.994 32 I CA -0.348 60.926 61.300 -0.044 0.000 1.158 32 I CB 1.566 39.425 38.000 -0.236 0.000 1.315 32 I HN 0.427 nan 8.210 nan 0.000 0.451 33 Q N 6.454 126.241 119.800 -0.021 0.000 2.360 33 Q HA 0.328 4.671 4.340 0.005 0.000 0.254 33 Q C 0.246 176.246 176.000 -0.000 0.000 0.975 33 Q CA -0.453 55.350 55.803 0.001 0.000 0.912 33 Q CB 1.260 29.997 28.738 -0.001 0.000 1.212 33 Q HN 0.749 nan 8.270 nan 0.000 0.452 34 L N 2.239 123.475 121.223 0.022 0.000 2.056 34 L HA -0.027 4.316 4.340 0.005 0.000 0.207 34 L C 1.229 178.108 176.870 0.015 0.000 1.078 34 L CA 1.066 55.912 54.840 0.010 0.000 0.749 34 L CB -0.406 41.644 42.059 -0.016 0.000 0.901 34 L HN 0.640 nan 8.230 nan 0.000 0.433 35 T N -3.360 111.232 114.554 0.063 0.000 2.912 35 T HA 0.287 4.640 4.350 0.005 0.000 0.288 35 T C -0.298 174.410 174.700 0.013 0.000 1.030 35 T CA -0.834 61.292 62.100 0.042 0.000 1.020 35 T CB 2.164 71.091 68.868 0.099 0.000 1.056 35 T HN -0.063 nan 8.240 nan 0.000 0.480 36 N N 1.916 120.605 118.700 -0.017 0.000 2.414 36 N HA 0.129 4.872 4.740 0.005 0.000 0.256 36 N C 0.605 176.077 175.510 -0.062 0.000 1.029 36 N CA -0.686 52.343 53.050 -0.035 0.000 0.948 36 N CB 0.867 39.331 38.487 -0.039 0.000 1.102 36 N HN 0.438 nan 8.380 nan 0.000 0.496 37 L N 3.256 124.437 121.223 -0.070 0.000 2.362 37 L HA 0.010 4.353 4.340 0.005 0.000 0.219 37 L C 1.533 178.306 176.870 -0.161 0.000 1.134 37 L CA 0.930 55.695 54.840 -0.125 0.000 0.807 37 L CB -0.851 41.160 42.059 -0.080 0.000 0.927 37 L HN 0.593 nan 8.230 nan 0.000 0.447 38 N N -0.558 118.087 118.700 -0.093 0.000 2.325 38 N HA 0.021 4.764 4.740 0.005 0.000 0.182 38 N C 0.388 175.855 175.510 -0.071 0.000 1.088 38 N CA 0.190 53.198 53.050 -0.069 0.000 0.879 38 N CB 0.791 39.261 38.487 -0.028 0.000 0.983 38 N HN 0.346 nan 8.380 nan 0.000 0.471 39 K N 1.091 121.442 120.400 -0.081 0.000 2.156 39 K HA 0.361 4.684 4.320 0.005 0.000 0.271 39 K C -0.349 176.202 176.600 -0.082 0.000 0.995 39 K CA -0.500 55.748 56.287 -0.065 0.000 0.890 39 K CB 2.551 35.020 32.500 -0.051 0.000 1.073 39 K HN -0.265 nan 8.250 nan 0.000 0.454 40 V N 3.390 123.269 119.914 -0.059 0.000 2.614 40 V HA -0.024 4.099 4.120 0.005 0.000 0.291 40 V C 0.435 176.497 176.094 -0.052 0.000 1.049 40 V CA -0.041 62.225 62.300 -0.056 0.000 1.038 40 V CB 0.294 32.099 31.823 -0.031 0.000 0.980 40 V HN 0.936 nan 8.190 nan 0.000 0.481 41 N N 1.882 120.548 118.700 -0.056 0.000 2.725 41 N HA -0.177 4.566 4.740 0.005 0.000 0.251 41 N C 0.204 175.681 175.510 -0.054 0.000 1.031 41 N CA 0.536 53.556 53.050 -0.052 0.000 0.720 41 N CB -0.403 38.060 38.487 -0.041 0.000 0.930 41 N HN 0.696 nan 8.380 nan 0.000 0.543 42 S N 0.283 115.948 115.700 -0.059 0.000 2.549 42 S HA 0.422 4.895 4.470 0.005 0.000 0.279 42 S C 0.037 174.601 174.600 -0.060 0.000 1.321 42 S CA -0.340 57.828 58.200 -0.054 0.000 1.054 42 S CB 0.799 63.969 63.200 -0.050 0.000 0.899 42 S HN 0.187 nan 8.310 nan 0.000 0.497 43 V N 3.738 123.615 119.914 -0.063 0.000 2.638 43 V HA 0.796 4.919 4.120 0.005 0.000 0.306 43 V C 0.440 176.495 176.094 -0.065 0.000 1.052 43 V CA -0.422 61.828 62.300 -0.082 0.000 0.885 43 V CB 1.886 33.651 31.823 -0.098 0.000 0.999 43 V HN 1.031 nan 8.190 nan 0.000 0.424 44 G N 4.073 112.833 108.800 -0.068 0.000 2.719 44 G HA2 0.765 4.728 3.960 0.005 0.000 0.298 44 G HA3 0.765 4.728 3.960 0.005 0.000 0.298 44 G C -1.262 173.623 174.900 -0.025 0.000 1.433 44 G CA -0.788 44.292 45.100 -0.034 0.000 1.034 44 G HN 0.578 nan 8.290 nan 0.000 0.517 45 R N 0.851 121.357 120.500 0.011 0.000 2.621 45 R HA 0.650 4.994 4.340 0.005 0.000 0.284 45 R C -1.754 174.570 176.300 0.039 0.000 0.998 45 R CA -0.900 55.230 56.100 0.048 0.000 0.895 45 R CB 3.004 33.343 30.300 0.065 0.000 1.195 45 R HN 0.378 nan 8.270 nan 0.000 0.450 46 V N 5.289 125.207 119.914 0.006 0.000 2.444 46 V HA 0.533 4.656 4.120 0.005 0.000 0.294 46 V C -0.995 174.992 176.094 -0.178 0.000 1.022 46 V CA -0.646 61.586 62.300 -0.114 0.000 0.850 46 V CB 1.586 33.328 31.823 -0.135 0.000 0.992 46 V HN 0.574 nan 8.190 nan 0.000 0.426 47 L N 5.821 126.907 121.223 -0.229 0.000 2.354 47 L HA 0.524 4.867 4.340 0.005 0.000 0.269 47 L C -1.029 175.775 176.870 -0.109 0.000 1.005 47 L CA -1.002 53.722 54.840 -0.194 0.000 0.819 47 L CB 2.026 43.970 42.059 -0.191 0.000 1.311 47 L HN 0.657 nan 8.230 nan 0.000 0.423 48 Y N 1.475 121.721 120.300 -0.090 0.000 2.436 48 Y HA 0.219 4.771 4.550 0.003 0.000 0.336 48 Y C 1.015 176.823 175.900 -0.153 0.000 1.049 48 Y CA -0.102 57.915 58.100 -0.138 0.000 1.294 48 Y CB 1.424 39.791 38.460 -0.155 0.000 1.179 48 Y HN 0.736 nan 8.280 nan 0.000 0.520 49 A N 6.765 129.241 122.820 -0.574 0.000 1.884 49 A HA -0.234 4.090 4.320 0.005 0.000 0.219 49 A C 1.400 178.732 177.584 -0.421 0.000 1.197 49 A CA 1.549 53.317 52.037 -0.449 0.000 0.637 49 A CB -0.637 18.133 19.000 -0.383 0.000 0.827 49 A HN 0.824 nan 8.150 nan 0.000 0.450 50 M N 1.993 121.204 119.600 -0.649 0.000 2.184 50 M HA 0.210 4.693 4.480 0.005 0.000 0.351 50 M C -2.338 173.909 176.300 -0.088 0.000 1.395 50 M CA -2.149 52.963 55.300 -0.314 0.000 1.117 50 M CB 0.886 33.341 32.600 -0.242 0.000 1.708 50 M HN 0.094 nan 8.290 nan 0.000 0.468 51 P HA 0.110 nan 4.420 nan 0.000 0.271 51 P C -1.260 176.092 177.300 0.087 0.000 1.218 51 P CA -0.273 62.827 63.100 -0.001 0.000 0.780 51 P CB 0.759 32.432 31.700 -0.044 0.000 0.901 52 V N 3.840 123.830 119.914 0.126 0.000 2.459 52 V HA 0.345 4.468 4.120 0.005 0.000 0.295 52 V C 0.933 177.104 176.094 0.129 0.000 1.029 52 V CA -0.813 61.614 62.300 0.210 0.000 0.874 52 V CB 1.449 33.518 31.823 0.410 0.000 0.985 52 V HN 0.515 nan 8.190 nan 0.000 0.438 53 R N 4.109 124.677 120.500 0.113 0.000 2.272 53 R HA 0.285 4.628 4.340 0.005 0.000 0.334 53 R C 1.005 177.387 176.300 0.136 0.000 1.117 53 R CA -0.167 55.965 56.100 0.053 0.000 0.966 53 R CB 0.275 30.594 30.300 0.032 0.000 1.049 53 R HN 0.877 nan 8.270 nan 0.000 0.477 54 I N 2.576 123.237 120.570 0.151 0.000 2.876 54 I HA 0.217 4.390 4.170 0.005 0.000 0.264 54 I C 0.270 176.623 176.117 0.394 0.000 1.204 54 I CA -0.174 61.306 61.300 0.299 0.000 1.485 54 I CB -0.063 38.133 38.000 0.328 0.000 1.103 54 I HN 0.385 nan 8.210 nan 0.000 0.446 55 W N 0.530 121.893 121.300 0.104 0.000 3.137 55 W HA 0.668 5.331 4.660 0.004 0.000 0.324 55 W C -1.632 174.928 176.519 0.070 0.000 1.253 55 W CA -1.231 56.169 57.345 0.092 0.000 1.183 55 W CB 0.949 30.462 29.460 0.089 0.000 1.424 55 W HN -0.237 nan 8.180 nan 0.000 0.566 56 S N 0.903 116.850 115.700 0.412 0.000 2.478 56 S HA 0.328 4.801 4.470 0.005 0.000 0.312 56 S C 0.935 175.760 174.600 0.373 0.000 1.094 56 S CA 0.114 58.436 58.200 0.203 0.000 1.081 56 S CB 1.466 64.754 63.200 0.146 0.000 1.007 56 S HN 0.519 nan 8.310 nan 0.000 0.475 57 S N 4.284 120.087 115.700 0.172 0.000 2.453 57 S HA 0.030 4.503 4.470 0.005 0.000 0.231 57 S C 1.819 176.531 174.600 0.187 0.000 1.005 57 S CA 0.568 58.947 58.200 0.299 0.000 0.949 57 S CB -0.387 62.886 63.200 0.121 0.000 0.774 57 S HN 0.812 nan 8.310 nan 0.000 0.510 58 A N 2.442 125.333 122.820 0.119 0.000 1.854 58 A HA 0.026 4.349 4.320 0.005 0.000 0.214 58 A C 2.489 180.130 177.584 0.095 0.000 1.192 58 A CA 1.786 53.874 52.037 0.086 0.000 0.611 58 A CB -1.290 17.744 19.000 0.056 0.000 0.832 58 A HN 0.688 nan 8.150 nan 0.000 0.442 59 T N -4.611 110.009 114.554 0.111 0.000 3.044 59 T HA 0.404 4.757 4.350 0.005 0.000 0.250 59 T C 1.446 176.216 174.700 0.116 0.000 1.081 59 T CA 1.101 63.261 62.100 0.100 0.000 1.040 59 T CB 0.207 69.130 68.868 0.091 0.000 0.962 59 T HN 1.690 nan 8.240 nan 0.000 0.506 60 G N 1.735 110.639 108.800 0.173 0.000 2.168 60 G HA2 -0.288 3.675 3.960 0.005 0.000 0.263 60 G HA3 -0.288 3.675 3.960 0.005 0.000 0.263 60 G C -0.093 174.887 174.900 0.135 0.000 0.977 60 G CA 0.128 45.321 45.100 0.155 0.000 0.659 60 G HN 0.681 nan 8.290 nan 0.000 0.533 61 N N -0.896 117.907 118.700 0.172 0.000 2.503 61 N HA 0.496 5.239 4.740 0.005 0.000 0.267 61 N C -0.222 175.425 175.510 0.228 0.000 1.214 61 N CA -0.195 52.949 53.050 0.156 0.000 0.959 61 N CB 1.439 40.008 38.487 0.138 0.000 1.142 61 N HN 0.073 nan 8.380 nan 0.000 0.455 62 V N 1.061 121.091 119.914 0.194 0.000 2.604 62 V HA 0.550 4.673 4.120 0.005 0.000 0.305 62 V C 0.097 176.353 176.094 0.270 0.000 1.043 62 V CA -0.871 61.588 62.300 0.265 0.000 0.888 62 V CB 1.483 33.436 31.823 0.217 0.000 0.995 62 V HN 0.791 nan 8.190 nan 0.000 0.429 63 A N 3.287 126.308 122.820 0.334 0.000 2.313 63 A HA 0.731 5.054 4.320 0.005 0.000 0.261 63 A C 0.312 178.123 177.584 0.379 0.000 1.090 63 A CA -0.131 52.096 52.037 0.317 0.000 0.807 63 A CB 0.480 19.684 19.000 0.340 0.000 1.055 63 A HN 0.766 nan 8.150 nan 0.000 0.492 64 S N -0.469 115.395 115.700 0.275 0.000 2.503 64 S HA 0.770 5.243 4.470 0.005 0.000 0.301 64 S C -0.947 173.784 174.600 0.219 0.000 1.087 64 S CA -0.307 58.014 58.200 0.201 0.000 1.042 64 S CB 0.971 64.195 63.200 0.040 0.000 1.043 64 S HN 0.824 nan 8.310 nan 0.000 0.489 65 F N 1.061 121.066 119.950 0.092 0.000 2.613 65 F HA 0.870 5.399 4.527 0.004 0.000 0.310 65 F C -1.649 174.077 175.800 -0.124 0.000 1.085 65 F CA -1.421 56.500 58.000 -0.131 0.000 0.945 65 F CB 0.926 39.786 39.000 -0.232 0.000 1.298 65 F HN 0.385 nan 8.300 nan 0.000 0.455 66 L N 2.322 123.509 121.223 -0.061 0.000 2.381 66 L HA 0.829 5.172 4.340 0.005 0.000 0.274 66 L C -0.915 175.901 176.870 -0.091 0.000 0.988 66 L CA 0.079 54.887 54.840 -0.054 0.000 0.824 66 L CB 1.820 43.815 42.059 -0.108 0.000 1.263 66 L HN 1.021 nan 8.230 nan 0.000 0.410 67 T N 2.816 117.441 114.554 0.117 0.000 2.916 67 T HA 0.723 5.076 4.350 0.005 0.000 0.305 67 T C -1.637 173.211 174.700 0.246 0.000 1.119 67 T CA -0.368 61.853 62.100 0.202 0.000 1.008 67 T CB 1.402 70.576 68.868 0.511 0.000 1.129 67 T HN 0.696 nan 8.240 nan 0.000 0.480 68 S N 2.656 118.540 115.700 0.306 0.000 2.575 68 S HA 0.852 5.325 4.470 0.005 0.000 0.278 68 S C -1.508 173.373 174.600 0.468 0.000 1.139 68 S CA -0.701 57.632 58.200 0.223 0.000 0.954 68 S CB 0.353 63.613 63.200 0.100 0.000 1.054 68 S HN 0.631 nan 8.310 nan 0.000 0.483 69 F N 0.997 121.106 119.950 0.265 0.000 2.685 69 F HA 0.905 5.435 4.527 0.004 0.000 0.315 69 F C -0.628 175.268 175.800 0.160 0.000 1.126 69 F CA -0.950 57.225 58.000 0.291 0.000 0.950 69 F CB 1.273 40.460 39.000 0.311 0.000 1.360 69 F HN 0.442 nan 8.300 nan 0.000 0.469 70 S N 0.948 116.848 115.700 0.334 0.000 2.540 70 S HA 0.863 5.336 4.470 0.005 0.000 0.275 70 S C -1.266 173.464 174.600 0.218 0.000 1.123 70 S CA -0.664 57.612 58.200 0.127 0.000 0.907 70 S CB 1.758 64.980 63.200 0.036 0.000 1.081 70 S HN 1.181 nan 8.310 nan 0.000 0.476 71 F N -0.698 119.261 119.950 0.014 0.000 2.706 71 F HA 0.907 5.437 4.527 0.005 0.000 0.328 71 F C -0.702 175.105 175.800 0.011 0.000 1.123 71 F CA -1.008 56.988 58.000 -0.008 0.000 0.978 71 F CB 1.341 40.313 39.000 -0.047 0.000 1.404 71 F HN 0.773 nan 8.300 nan 0.000 0.497 72 E N 1.656 122.011 120.200 0.258 0.000 2.307 72 E HA 0.393 4.746 4.350 0.005 0.000 0.280 72 E C -2.034 174.695 176.600 0.214 0.000 0.900 72 E CA -0.690 55.791 56.400 0.134 0.000 0.790 72 E CB 1.770 31.499 29.700 0.047 0.000 1.261 72 E HN 0.811 nan 8.360 nan 0.000 0.405 73 M N 3.406 123.136 119.600 0.216 0.000 2.336 73 M HA 0.440 4.923 4.480 0.005 0.000 0.342 73 M C -0.600 175.722 176.300 0.038 0.000 1.128 73 M CA -0.739 54.638 55.300 0.127 0.000 1.016 73 M CB 1.914 34.636 32.600 0.204 0.000 1.665 73 M HN 0.301 nan 8.290 nan 0.000 0.445 74 K N 1.513 121.900 120.400 -0.021 0.000 2.464 74 K HA 0.381 4.704 4.320 0.005 0.000 0.253 74 K C -1.670 174.912 176.600 -0.030 0.000 0.933 74 K CA -0.592 55.685 56.287 -0.017 0.000 0.801 74 K CB 1.575 34.069 32.500 -0.009 0.000 1.271 74 K HN 0.431 nan 8.250 nan 0.000 0.430 75 D N 3.041 123.437 120.400 -0.007 0.000 2.345 75 D HA 0.252 4.895 4.640 0.005 0.000 0.247 75 D C -0.006 176.307 176.300 0.022 0.000 1.108 75 D CA 0.038 54.044 54.000 0.010 0.000 0.894 75 D CB 0.577 41.389 40.800 0.020 0.000 1.203 75 D HN 0.539 nan 8.370 nan 0.000 0.430 76 I N -2.377 118.224 120.570 0.051 0.000 2.603 76 I HA 0.489 4.662 4.170 0.005 0.000 0.300 76 I C -0.008 176.169 176.117 0.101 0.000 1.017 76 I CA -1.280 60.068 61.300 0.080 0.000 1.098 76 I CB 1.786 39.852 38.000 0.110 0.000 1.279 76 I HN -0.008 nan 8.210 nan 0.000 0.437 77 K N 3.564 124.005 120.400 0.069 0.000 2.436 77 K HA 0.017 4.340 4.320 0.005 0.000 0.275 77 K C 0.046 176.620 176.600 -0.044 0.000 0.999 77 K CA 0.772 57.070 56.287 0.017 0.000 0.980 77 K CB 0.240 32.741 32.500 0.000 0.000 0.919 77 K HN 0.907 nan 8.250 nan 0.000 0.484 78 D N 0.192 120.524 120.400 -0.113 0.000 2.394 78 D HA -0.243 4.400 4.640 0.005 0.000 0.169 78 D C -0.594 175.496 176.300 -0.350 0.000 1.214 78 D CA 1.655 55.492 54.000 -0.273 0.000 1.131 78 D CB -0.918 39.622 40.800 -0.433 0.000 1.157 78 D HN 0.414 nan 8.370 nan 0.000 0.455 79 Y N 1.145 121.451 120.300 0.009 0.000 2.457 79 Y HA 0.435 4.988 4.550 0.005 0.000 0.333 79 Y C 0.740 176.653 175.900 0.022 0.000 1.119 79 Y CA -0.851 57.256 58.100 0.011 0.000 1.143 79 Y CB 0.855 39.318 38.460 0.004 0.000 1.230 79 Y HN -0.306 nan 8.280 nan 0.000 0.469 80 D N 3.067 123.592 120.400 0.209 0.000 2.345 80 D HA 0.209 4.852 4.640 0.005 0.000 0.247 80 D C -2.581 173.808 176.300 0.148 0.000 1.108 80 D CA -1.762 52.333 54.000 0.158 0.000 0.894 80 D CB 0.732 41.633 40.800 0.169 0.000 1.203 80 D HN 0.151 nan 8.370 nan 0.000 0.430 81 P HA 0.342 nan 4.420 nan 0.000 0.273 81 P C -1.220 176.180 177.300 0.166 0.000 1.319 81 P CA 0.002 63.171 63.100 0.114 0.000 0.885 81 P CB 0.623 32.380 31.700 0.095 0.000 1.015 82 A N 3.100 126.007 122.820 0.144 0.000 2.610 82 A HA 0.495 4.818 4.320 0.005 0.000 0.291 82 A C -0.300 177.414 177.584 0.217 0.000 1.086 82 A CA -0.452 51.690 52.037 0.175 0.000 0.677 82 A CB 0.985 20.010 19.000 0.042 0.000 1.278 82 A HN 0.293 nan 8.150 nan 0.000 0.414 83 D N -0.634 119.909 120.400 0.239 0.000 2.422 83 D HA 0.445 5.088 4.640 0.005 0.000 0.218 83 D C 0.774 177.199 176.300 0.209 0.000 1.047 83 D CA 1.483 55.587 54.000 0.174 0.000 0.885 83 D CB 0.903 41.743 40.800 0.066 0.000 1.035 83 D HN 1.216 nan 8.370 nan 0.000 0.502 84 G N -0.254 108.664 108.800 0.198 0.000 2.362 84 G HA2 0.205 4.168 3.960 0.005 0.000 0.288 84 G HA3 0.205 4.168 3.960 0.005 0.000 0.288 84 G C -1.811 173.011 174.900 -0.129 0.000 1.305 84 G CA -0.976 44.218 45.100 0.155 0.000 0.910 84 G HN 0.005 nan 8.290 nan 0.000 0.518 85 I N 0.295 120.867 120.570 0.003 0.000 2.689 85 I HA 0.693 4.866 4.170 0.005 0.000 0.299 85 I C -0.650 175.539 176.117 0.121 0.000 1.059 85 I CA -0.968 60.304 61.300 -0.047 0.000 1.055 85 I CB 2.315 40.215 38.000 -0.165 0.000 1.243 85 I HN 0.583 nan 8.210 nan 0.000 0.425 86 I N 5.123 125.764 120.570 0.119 0.000 2.512 86 I HA 0.346 4.519 4.170 0.005 0.000 0.287 86 I C -1.459 174.830 176.117 0.287 0.000 1.069 86 I CA -0.636 60.765 61.300 0.169 0.000 1.056 86 I CB 1.774 39.771 38.000 -0.004 0.000 1.229 86 I HN 0.444 nan 8.210 nan 0.000 0.429 87 F N 10.143 130.192 119.950 0.165 0.000 2.424 87 F HA 0.558 5.087 4.527 0.004 0.000 0.356 87 F C -1.098 174.721 175.800 0.033 0.000 1.110 87 F CA -0.693 57.242 58.000 -0.108 0.000 1.161 87 F CB 0.498 39.464 39.000 -0.058 0.000 1.115 87 F HN 0.305 nan 8.300 nan 0.000 0.507 88 F N 5.513 124.997 119.950 -0.777 0.000 2.620 88 F HA 0.836 5.367 4.527 0.006 0.000 0.320 88 F C -1.781 173.604 175.800 -0.692 0.000 1.069 88 F CA -2.008 55.639 58.000 -0.588 0.000 0.953 88 F CB 1.051 39.866 39.000 -0.308 0.000 1.322 88 F HN 0.221 nan 8.300 nan 0.000 0.479 89 I N 2.100 122.409 120.570 -0.435 0.000 2.466 89 I HA 0.794 4.967 4.170 0.005 0.000 0.289 89 I C -0.532 175.409 176.117 -0.292 0.000 1.026 89 I CA -0.854 60.062 61.300 -0.641 0.000 1.078 89 I CB 1.629 39.263 38.000 -0.609 0.000 1.249 89 I HN 1.029 nan 8.210 nan 0.000 0.429 90 A N 6.665 129.286 122.820 -0.331 0.000 2.594 90 A HA 0.878 5.201 4.320 0.005 0.000 0.291 90 A C -2.954 174.508 177.584 -0.202 0.000 1.105 90 A CA -1.718 50.221 52.037 -0.164 0.000 0.694 90 A CB 1.515 20.579 19.000 0.106 0.000 1.291 90 A HN 0.371 nan 8.150 nan 0.000 0.410 91 P HA 0.037 nan 4.420 nan 0.000 0.266 91 P C 0.579 177.831 177.300 -0.079 0.000 1.193 91 P CA 0.452 63.504 63.100 -0.080 0.000 0.770 91 P CB 0.398 32.115 31.700 0.029 0.000 0.836 92 E N 1.936 122.087 120.200 -0.082 0.000 2.219 92 E HA -0.258 4.095 4.350 0.005 0.000 0.198 92 E C 0.618 177.182 176.600 -0.059 0.000 0.998 92 E CA 1.393 57.743 56.400 -0.082 0.000 0.818 92 E CB -0.617 29.036 29.700 -0.078 0.000 0.741 92 E HN 0.476 nan 8.360 nan 0.000 0.477 93 D N 1.129 121.507 120.400 -0.036 0.000 2.325 93 D HA -0.022 4.621 4.640 0.005 0.000 0.234 93 D C 0.127 176.418 176.300 -0.014 0.000 1.122 93 D CA -0.057 53.929 54.000 -0.024 0.000 0.850 93 D CB -0.154 40.638 40.800 -0.014 0.000 0.921 93 D HN -0.058 nan 8.370 nan 0.000 0.513 94 T N 0.517 115.063 114.554 -0.013 0.000 2.940 94 T HA 0.105 4.458 4.350 0.005 0.000 0.309 94 T C -0.321 174.374 174.700 -0.007 0.000 1.056 94 T CA 0.220 62.322 62.100 0.004 0.000 1.137 94 T CB 0.529 69.421 68.868 0.041 0.000 0.976 94 T HN 0.085 nan 8.240 nan 0.000 0.547 95 Q N 2.694 122.481 119.800 -0.022 0.000 2.511 95 Q HA 0.419 4.762 4.340 0.005 0.000 0.289 95 Q C -0.310 175.650 176.000 -0.067 0.000 1.021 95 Q CA -0.754 55.028 55.803 -0.035 0.000 0.785 95 Q CB 1.922 30.642 28.738 -0.030 0.000 1.472 95 Q HN 0.699 nan 8.270 nan 0.000 0.411 96 I N 2.583 123.108 120.570 -0.075 0.000 2.710 96 I HA 0.035 4.208 4.170 0.005 0.000 0.286 96 I C -1.789 174.270 176.117 -0.096 0.000 1.181 96 I CA -1.230 60.002 61.300 -0.112 0.000 1.430 96 I CB 0.073 38.017 38.000 -0.094 0.000 1.367 96 I HN 0.204 nan 8.210 nan 0.000 0.577 97 P HA -0.001 nan 4.420 nan 0.000 0.265 97 P C -0.678 176.585 177.300 -0.061 0.000 1.187 97 P CA -0.107 62.942 63.100 -0.084 0.000 0.766 97 P CB 0.498 32.138 31.700 -0.100 0.000 0.820 98 A N 3.005 125.799 122.820 -0.043 0.000 2.454 98 A HA 0.474 4.797 4.320 0.005 0.000 0.260 98 A C 1.356 178.922 177.584 -0.030 0.000 1.106 98 A CA 0.422 52.440 52.037 -0.033 0.000 0.780 98 A CB -0.997 17.989 19.000 -0.025 0.000 1.044 98 A HN 0.877 nan 8.150 nan 0.000 0.498 99 G N 1.799 110.582 108.800 -0.029 0.000 2.176 99 G HA2 -0.181 3.782 3.960 0.005 0.000 0.252 99 G HA3 -0.181 3.782 3.960 0.005 0.000 0.252 99 G C 0.503 175.386 174.900 -0.028 0.000 1.024 99 G CA 0.556 45.642 45.100 -0.024 0.000 0.755 99 G HN 1.696 nan 8.290 nan 0.000 0.507 100 S N -0.329 115.347 115.700 -0.041 0.000 2.544 100 S HA 0.291 4.764 4.470 0.005 0.000 0.290 100 S C 1.871 176.447 174.600 -0.040 0.000 1.276 100 S CA 0.215 58.385 58.200 -0.051 0.000 1.075 100 S CB -0.073 63.081 63.200 -0.076 0.000 0.849 100 S HN 1.126 nan 8.310 nan 0.000 0.494 101 I N 3.276 123.829 120.570 -0.028 0.000 3.735 101 I HA 0.376 4.549 4.170 0.005 0.000 0.310 101 I C 1.278 177.377 176.117 -0.028 0.000 1.270 101 I CA -0.023 61.266 61.300 -0.019 0.000 1.207 101 I CB -1.198 36.804 38.000 0.003 0.000 1.013 101 I HN 0.828 nan 8.210 nan 0.000 0.452 102 G N 1.944 110.715 108.800 -0.048 0.000 2.611 102 G HA2 -0.176 3.787 3.960 0.005 0.000 0.301 102 G HA3 -0.176 3.787 3.960 0.005 0.000 0.301 102 G C 0.788 175.666 174.900 -0.038 0.000 1.233 102 G CA 0.588 45.651 45.100 -0.061 0.000 0.993 102 G HN 1.430 nan 8.290 nan 0.000 0.553 103 G N -1.137 107.639 108.800 -0.040 0.000 2.614 103 G HA2 0.120 4.083 3.960 0.005 0.000 0.303 103 G HA3 0.120 4.083 3.960 0.005 0.000 0.303 103 G C 1.988 176.905 174.900 0.029 0.000 1.270 103 G CA 2.282 47.366 45.100 -0.026 0.000 0.988 103 G HN 2.465 nan 8.290 nan 0.000 0.551 104 G N -0.562 108.316 108.800 0.129 0.000 2.527 104 G HA2 0.101 4.064 3.960 0.005 0.000 0.219 104 G HA3 0.101 4.064 3.960 0.005 0.000 0.219 104 G C 1.787 176.792 174.900 0.174 0.000 1.117 104 G CA 2.334 47.612 45.100 0.297 0.000 0.759 104 G HN 1.929 nan 8.290 nan 0.000 0.556 105 T N -1.248 113.331 114.554 0.041 0.000 3.148 105 T HA 0.203 4.556 4.350 0.005 0.000 0.253 105 T C 1.618 176.185 174.700 -0.222 0.000 1.134 105 T CA 0.294 62.297 62.100 -0.162 0.000 1.051 105 T CB -0.257 68.533 68.868 -0.130 0.000 0.959 105 T HN 0.401 nan 8.240 nan 0.000 0.525 106 L N 0.213 121.340 121.223 -0.160 0.000 4.436 106 L HA -0.301 4.042 4.340 0.005 0.000 0.436 106 L C 1.639 178.329 176.870 -0.300 0.000 1.128 106 L CA 0.695 55.410 54.840 -0.209 0.000 0.973 106 L CB -2.363 39.576 42.059 -0.200 0.000 1.899 106 L HN 0.704 nan 8.230 nan 0.000 1.002 107 G N -1.247 107.377 108.800 -0.293 0.000 2.176 107 G HA2 -0.297 3.666 3.960 0.005 0.000 0.253 107 G HA3 -0.297 3.666 3.960 0.005 0.000 0.253 107 G C 0.488 175.095 174.900 -0.489 0.000 0.979 107 G CA 0.673 45.576 45.100 -0.327 0.000 0.641 107 G HN 0.907 nan 8.290 nan 0.000 0.530 108 V N -1.842 117.684 119.914 -0.647 0.000 3.556 108 V HA 0.658 4.781 4.120 0.005 0.000 0.287 108 V C 0.866 176.546 176.094 -0.690 0.000 1.422 108 V CA 1.166 62.902 62.300 -0.941 0.000 1.038 108 V CB 0.232 31.035 31.823 -1.699 0.000 0.850 108 V HN 1.428 nan 8.190 nan 0.000 0.437 109 S N 0.740 116.189 115.700 -0.419 0.000 2.704 109 S HA 0.659 5.132 4.470 0.005 0.000 0.296 109 S C -0.736 173.787 174.600 -0.129 0.000 1.138 109 S CA -0.165 57.919 58.200 -0.195 0.000 0.875 109 S CB 2.217 65.334 63.200 -0.140 0.000 1.151 109 S HN 0.496 nan 8.310 nan 0.000 0.500 110 D N 0.136 120.501 120.400 -0.058 0.000 2.440 110 D HA 0.279 4.922 4.640 0.005 0.000 0.269 110 D C 1.173 177.476 176.300 0.005 0.000 1.249 110 D CA -0.268 53.716 54.000 -0.026 0.000 1.055 110 D CB -0.806 39.993 40.800 -0.002 0.000 1.104 110 D HN 0.444 nan 8.370 nan 0.000 0.561 111 T N -0.478 114.102 114.554 0.043 0.000 2.720 111 T HA -0.128 4.225 4.350 0.005 0.000 0.268 111 T C 1.451 176.267 174.700 0.194 0.000 1.037 111 T CA 1.225 63.388 62.100 0.105 0.000 1.144 111 T CB -0.130 68.780 68.868 0.069 0.000 0.864 111 T HN 0.357 nan 8.240 nan 0.000 0.444 112 K N 0.570 121.052 120.400 0.136 0.000 2.439 112 K HA 0.121 4.444 4.320 0.005 0.000 0.197 112 K C 1.671 178.381 176.600 0.184 0.000 1.041 112 K CA 0.716 57.108 56.287 0.175 0.000 0.970 112 K CB -0.370 32.186 32.500 0.093 0.000 0.773 112 K HN 0.543 nan 8.250 nan 0.000 0.479 113 G N 0.788 109.591 108.800 0.005 0.000 2.132 113 G HA2 -0.234 3.729 3.960 0.005 0.000 0.234 113 G HA3 -0.234 3.729 3.960 0.005 0.000 0.234 113 G C 0.108 174.950 174.900 -0.096 0.000 0.989 113 G CA 0.203 45.126 45.100 -0.296 0.000 0.676 113 G HN 0.561 nan 8.290 nan 0.000 0.522 114 A N -0.738 122.080 122.820 -0.004 0.000 2.320 114 A HA 1.095 5.418 4.320 0.005 0.000 0.334 114 A C 0.670 178.321 177.584 0.112 0.000 1.147 114 A CA 0.342 52.406 52.037 0.046 0.000 0.820 114 A CB 1.871 20.887 19.000 0.025 0.000 1.218 114 A HN 2.076 nan 8.150 nan 0.000 0.482 115 G N -0.568 108.343 108.800 0.186 0.000 2.430 115 G HA2 0.443 4.406 3.960 0.005 0.000 0.300 115 G HA3 0.443 4.406 3.960 0.005 0.000 0.300 115 G C -1.596 173.479 174.900 0.291 0.000 1.330 115 G CA -0.629 44.634 45.100 0.272 0.000 0.813 115 G HN 0.966 nan 8.290 nan 0.000 0.487 116 H N -0.003 119.191 119.070 0.207 0.000 2.683 116 H HA 0.611 5.170 4.556 0.005 0.000 0.270 116 H C -0.999 174.453 175.328 0.206 0.000 1.201 116 H CA -0.669 55.432 56.048 0.090 0.000 1.277 116 H CB 0.207 29.995 29.762 0.043 0.000 1.400 116 H HN 0.544 nan 8.280 nan 0.000 0.504 117 F N 1.826 121.680 119.950 -0.161 0.000 2.770 117 F HA 0.526 5.055 4.527 0.005 0.000 0.313 117 F C -2.468 173.256 175.800 -0.128 0.000 1.154 117 F CA -1.036 56.852 58.000 -0.186 0.000 0.923 117 F CB 0.682 39.600 39.000 -0.137 0.000 1.301 117 F HN -0.023 nan 8.300 nan 0.000 0.449 118 V N 1.126 120.988 119.914 -0.086 0.000 2.686 118 V HA 0.958 5.081 4.120 0.005 0.000 0.306 118 V C -0.149 175.969 176.094 0.040 0.000 1.065 118 V CA 0.088 62.316 62.300 -0.120 0.000 0.894 118 V CB 1.233 32.984 31.823 -0.119 0.000 1.004 118 V HN 1.484 nan 8.190 nan 0.000 0.424 119 G N 2.619 111.472 108.800 0.089 0.000 2.495 119 G HA2 0.590 4.554 3.960 0.005 0.000 0.294 119 G HA3 0.590 4.554 3.960 0.005 0.000 0.294 119 G C -1.874 173.104 174.900 0.130 0.000 1.397 119 G CA -0.477 44.688 45.100 0.108 0.000 0.790 119 G HN 0.612 nan 8.290 nan 0.000 0.486 120 V N 0.890 120.907 119.914 0.171 0.000 2.398 120 V HA 0.559 4.682 4.120 0.005 0.000 0.286 120 V C 0.025 176.021 176.094 -0.164 0.000 1.026 120 V CA -0.724 61.593 62.300 0.028 0.000 0.868 120 V CB 0.873 32.778 31.823 0.136 0.000 0.982 120 V HN 0.934 nan 8.190 nan 0.000 0.443 121 E N 3.597 123.610 120.200 -0.311 0.000 2.202 121 E HA 0.686 5.039 4.350 0.005 0.000 0.272 121 E C -1.648 174.536 176.600 -0.694 0.000 0.951 121 E CA -0.752 55.459 56.400 -0.314 0.000 0.813 121 E CB 1.792 31.438 29.700 -0.090 0.000 1.151 121 E HN 0.445 nan 8.360 nan 0.000 0.398 122 F N 1.430 121.323 119.950 -0.096 0.000 2.451 122 F HA 0.235 4.764 4.527 0.005 0.000 0.367 122 F C -0.376 175.417 175.800 -0.011 0.000 1.100 122 F CA -0.968 56.933 58.000 -0.164 0.000 1.171 122 F CB 1.155 40.002 39.000 -0.255 0.000 1.405 122 F HN 0.427 nan 8.300 nan 0.000 0.482 123 D N 1.448 121.818 120.400 -0.050 0.000 2.280 123 D HA 0.149 4.792 4.640 0.005 0.000 0.243 123 D C 1.059 177.378 176.300 0.031 0.000 1.129 123 D CA 0.081 54.014 54.000 -0.110 0.000 0.848 123 D CB 1.480 41.987 40.800 -0.487 0.000 1.107 123 D HN 0.537 nan 8.370 nan 0.000 0.471 124 T N 0.847 115.523 114.554 0.203 0.000 3.069 124 T HA 0.134 4.487 4.350 0.005 0.000 0.252 124 T C 0.120 174.984 174.700 0.274 0.000 1.053 124 T CA -0.206 62.040 62.100 0.244 0.000 0.964 124 T CB -0.186 68.840 68.868 0.265 0.000 1.005 124 T HN 0.330 nan 8.240 nan 0.000 0.532 125 Y N 1.090 121.478 120.300 0.146 0.000 2.470 125 Y HA 0.552 5.105 4.550 0.005 0.000 0.341 125 Y C -0.710 175.311 175.900 0.202 0.000 1.021 125 Y CA -1.389 56.803 58.100 0.154 0.000 1.025 125 Y CB 2.260 40.798 38.460 0.129 0.000 1.266 125 Y HN 0.029 nan 8.280 nan 0.000 0.448 126 S N 4.556 120.108 115.700 -0.247 0.000 2.400 126 S HA 0.314 4.787 4.470 0.005 0.000 0.295 126 S C -1.038 173.590 174.600 0.045 0.000 1.113 126 S CA -0.445 57.730 58.200 -0.043 0.000 1.064 126 S CB -0.749 62.372 63.200 -0.131 0.000 0.990 126 S HN 0.684 nan 8.310 nan 0.000 0.502 127 N N 3.208 122.058 118.700 0.250 0.000 2.558 127 N HA 0.159 4.902 4.740 0.005 0.000 0.233 127 N C 1.156 176.686 175.510 0.033 0.000 1.038 127 N CA -0.295 52.869 53.050 0.190 0.000 0.934 127 N CB 1.402 40.007 38.487 0.197 0.000 1.175 127 N HN 0.650 nan 8.380 nan 0.000 0.512 128 S N 1.597 117.296 115.700 -0.001 0.000 2.402 128 S HA -0.276 4.197 4.470 0.005 0.000 0.233 128 S C 1.590 176.147 174.600 -0.072 0.000 1.030 128 S CA 1.016 59.200 58.200 -0.026 0.000 1.003 128 S CB -0.228 62.959 63.200 -0.021 0.000 0.813 128 S HN 0.704 nan 8.310 nan 0.000 0.477 129 E N 0.480 120.563 120.200 -0.195 0.000 2.333 129 E HA -0.183 4.170 4.350 0.005 0.000 0.198 129 E C 0.287 176.733 176.600 -0.257 0.000 1.007 129 E CA 0.957 57.177 56.400 -0.301 0.000 0.845 129 E CB -0.467 28.937 29.700 -0.495 0.000 0.766 129 E HN 0.768 nan 8.360 nan 0.000 0.507 130 Y N 0.917 121.251 120.300 0.057 0.000 2.696 130 Y HA 0.307 4.860 4.550 0.006 0.000 0.260 130 Y C 0.007 175.931 175.900 0.039 0.000 1.165 130 Y CA -1.446 56.686 58.100 0.054 0.000 1.189 130 Y CB -0.266 38.239 38.460 0.075 0.000 1.180 130 Y HN -0.098 nan 8.280 nan 0.000 0.538 131 N N 1.227 119.993 118.700 0.111 0.000 2.727 131 N HA -0.213 4.530 4.740 0.005 0.000 0.249 131 N C -0.801 174.730 175.510 0.035 0.000 1.048 131 N CA 1.030 54.114 53.050 0.056 0.000 0.714 131 N CB -0.672 37.844 38.487 0.048 0.000 0.959 131 N HN 0.391 nan 8.380 nan 0.000 0.544 132 D N 0.544 120.975 120.400 0.053 0.000 2.399 132 D HA 0.231 4.874 4.640 0.005 0.000 0.241 132 D C -1.842 174.389 176.300 -0.114 0.000 1.133 132 D CA -0.847 53.147 54.000 -0.010 0.000 0.890 132 D CB 0.554 41.433 40.800 0.131 0.000 1.201 132 D HN 0.112 nan 8.370 nan 0.000 0.432 133 P HA 0.119 nan 4.420 nan 0.000 0.272 133 P C -1.854 175.398 177.300 -0.079 0.000 1.223 133 P CA -0.919 62.055 63.100 -0.210 0.000 0.784 133 P CB 0.333 31.834 31.700 -0.332 0.000 0.923 134 P HA -0.084 nan 4.420 nan 0.000 0.231 134 P C 0.104 177.421 177.300 0.027 0.000 1.158 134 P CA 1.202 64.296 63.100 -0.009 0.000 0.763 134 P CB -0.012 31.683 31.700 -0.008 0.000 0.805 135 T N -4.048 110.559 114.554 0.089 0.000 2.858 135 T HA 0.406 4.759 4.350 0.005 0.000 0.285 135 T C -0.376 174.514 174.700 0.317 0.000 1.052 135 T CA -0.853 61.335 62.100 0.146 0.000 1.009 135 T CB 0.781 69.730 68.868 0.133 0.000 1.241 135 T HN -0.313 nan 8.240 nan 0.000 0.542 136 D N 1.591 122.150 120.400 0.266 0.000 2.382 136 D HA 0.385 5.028 4.640 0.005 0.000 0.240 136 D C 0.200 176.780 176.300 0.466 0.000 1.146 136 D CA 0.594 54.780 54.000 0.309 0.000 0.897 136 D CB 0.212 41.143 40.800 0.217 0.000 1.197 136 D HN 0.800 nan 8.370 nan 0.000 0.432 137 H N -2.439 116.875 119.070 0.407 0.000 3.037 137 H HA 0.474 5.033 4.556 0.005 0.000 0.336 137 H C -1.540 173.900 175.328 0.187 0.000 1.323 137 H CA -0.940 55.297 56.048 0.315 0.000 1.159 137 H CB -0.160 29.707 29.762 0.174 0.000 1.882 137 H HN 0.093 nan 8.280 nan 0.000 0.535 138 V N 0.448 120.419 119.914 0.095 0.000 2.630 138 V HA 0.744 4.867 4.120 0.005 0.000 0.305 138 V C 0.578 176.642 176.094 -0.050 0.000 1.046 138 V CA 0.153 62.313 62.300 -0.233 0.000 0.934 138 V CB 1.558 33.157 31.823 -0.373 0.000 1.003 138 V HN 1.072 nan 8.190 nan 0.000 0.451 139 G N 3.130 111.854 108.800 -0.128 0.000 2.718 139 G HA2 0.630 4.593 3.960 0.005 0.000 0.295 139 G HA3 0.630 4.593 3.960 0.005 0.000 0.295 139 G C -1.606 173.271 174.900 -0.038 0.000 1.421 139 G CA -0.611 44.485 45.100 -0.007 0.000 0.902 139 G HN 0.363 nan 8.290 nan 0.000 0.501 140 I N 1.820 122.393 120.570 0.004 0.000 2.331 140 I HA 0.363 4.536 4.170 0.005 0.000 0.292 140 I C -0.836 175.288 176.117 0.011 0.000 0.998 140 I CA -0.882 60.428 61.300 0.018 0.000 1.267 140 I CB 1.344 39.362 38.000 0.031 0.000 1.386 140 I HN 0.305 nan 8.210 nan 0.000 0.476 141 D N 6.065 126.470 120.400 0.009 0.000 2.375 141 D HA 0.454 5.097 4.640 0.005 0.000 0.247 141 D C -0.609 175.585 176.300 -0.176 0.000 1.061 141 D CA -0.243 53.732 54.000 -0.042 0.000 0.834 141 D CB 3.092 43.935 40.800 0.072 0.000 1.247 141 D HN 0.065 nan 8.370 nan 0.000 0.489 142 V N 3.393 123.162 119.914 -0.241 0.000 2.380 142 V HA 0.197 4.320 4.120 0.005 0.000 0.286 142 V C 0.209 176.059 176.094 -0.407 0.000 1.015 142 V CA -0.884 61.238 62.300 -0.298 0.000 0.834 142 V CB 0.903 32.639 31.823 -0.145 0.000 1.009 142 V HN 0.540 nan 8.190 nan 0.000 0.428 143 N N 2.003 120.270 118.700 -0.721 0.000 2.693 143 N HA -0.190 4.553 4.740 0.005 0.000 0.249 143 N C -0.011 175.235 175.510 -0.441 0.000 1.119 143 N CA 1.621 54.292 53.050 -0.632 0.000 0.717 143 N CB -0.619 37.737 38.487 -0.218 0.000 1.071 143 N HN 0.914 nan 8.380 nan 0.000 0.555 144 S N -1.929 113.468 115.700 -0.506 0.000 2.614 144 S HA 0.345 4.818 4.470 0.005 0.000 0.280 144 S C 0.330 174.953 174.600 0.039 0.000 1.111 144 S CA -0.204 57.944 58.200 -0.086 0.000 0.847 144 S CB 0.839 63.994 63.200 -0.076 0.000 1.079 144 S HN 0.342 nan 8.310 nan 0.000 0.452 145 V N -0.053 119.882 119.914 0.034 0.000 3.633 145 V HA 0.435 4.558 4.120 0.005 0.000 0.283 145 V C 0.492 176.584 176.094 -0.004 0.000 1.305 145 V CA 0.640 62.928 62.300 -0.019 0.000 1.153 145 V CB -0.284 31.395 31.823 -0.240 0.000 0.950 145 V HN 0.747 nan 8.190 nan 0.000 0.432 146 D N 2.005 122.412 120.400 0.012 0.000 2.500 146 D HA 0.216 4.859 4.640 0.005 0.000 0.219 146 D C 0.037 176.358 176.300 0.034 0.000 1.137 146 D CA 0.169 54.209 54.000 0.068 0.000 0.946 146 D CB 0.935 41.779 40.800 0.074 0.000 1.022 146 D HN 0.385 nan 8.370 nan 0.000 0.518 147 S N 1.553 117.282 115.700 0.048 0.000 2.573 147 S HA -0.048 4.425 4.470 0.005 0.000 0.297 147 S C 1.839 176.446 174.600 0.012 0.000 1.280 147 S CA -0.574 57.645 58.200 0.032 0.000 1.061 147 S CB 1.618 64.851 63.200 0.055 0.000 0.812 147 S HN 0.348 nan 8.310 nan 0.000 0.500 148 V N 3.052 122.966 119.914 -0.000 0.000 2.515 148 V HA 0.003 4.126 4.120 0.005 0.000 0.250 148 V C 0.964 177.061 176.094 0.005 0.000 1.058 148 V CA 1.555 63.853 62.300 -0.003 0.000 1.064 148 V CB -0.376 31.441 31.823 -0.011 0.000 0.675 148 V HN 0.785 nan 8.190 nan 0.000 0.461 149 K N -0.348 120.060 120.400 0.012 0.000 2.557 149 K HA 0.447 4.770 4.320 0.005 0.000 0.261 149 K C -1.011 175.604 176.600 0.026 0.000 0.932 149 K CA -0.228 56.069 56.287 0.016 0.000 0.829 149 K CB 2.225 34.737 32.500 0.019 0.000 1.358 149 K HN 0.202 nan 8.250 nan 0.000 0.430 150 T N -1.254 113.317 114.554 0.028 0.000 2.883 150 T HA 0.662 5.015 4.350 0.005 0.000 0.296 150 T C -1.404 173.334 174.700 0.064 0.000 1.117 150 T CA -0.810 61.323 62.100 0.055 0.000 1.006 150 T CB 1.770 70.656 68.868 0.029 0.000 1.191 150 T HN 0.324 nan 8.240 nan 0.000 0.508 151 V N 2.356 122.334 119.914 0.107 0.000 2.733 151 V HA 0.627 4.750 4.120 0.005 0.000 0.306 151 V C -2.671 173.545 176.094 0.204 0.000 1.084 151 V CA -2.391 59.981 62.300 0.121 0.000 0.905 151 V CB 2.341 34.223 31.823 0.099 0.000 1.010 151 V HN 0.957 nan 8.190 nan 0.000 0.424 152 P HA 0.152 nan 4.420 nan 0.000 0.266 152 P C -1.276 176.237 177.300 0.355 0.000 1.195 152 P CA 0.395 63.647 63.100 0.253 0.000 0.768 152 P CB 0.669 32.467 31.700 0.164 0.000 0.838 153 W N 3.231 124.618 121.300 0.144 0.000 3.018 153 W HA 0.520 5.184 4.660 0.006 0.000 0.382 153 W C -1.836 174.757 176.519 0.124 0.000 1.161 153 W CA -0.413 57.016 57.345 0.140 0.000 1.144 153 W CB 1.360 30.929 29.460 0.181 0.000 1.499 153 W HN 0.263 nan 8.180 nan 0.000 0.596 154 N N 1.376 119.700 118.700 -0.626 0.000 2.519 154 N HA 0.275 5.018 4.740 0.005 0.000 0.291 154 N C -2.001 172.813 175.510 -1.160 0.000 1.107 154 N CA -0.301 52.370 53.050 -0.632 0.000 0.904 154 N CB 2.136 40.436 38.487 -0.311 0.000 1.500 154 N HN 0.308 nan 8.380 nan 0.000 0.510 155 S N 2.504 117.688 115.700 -0.860 0.000 2.439 155 S HA 0.418 4.891 4.470 0.005 0.000 0.282 155 S C -0.606 173.805 174.600 -0.315 0.000 1.170 155 S CA -0.428 57.364 58.200 -0.680 0.000 1.054 155 S CB 0.032 63.085 63.200 -0.246 0.000 0.956 155 S HN 0.326 nan 8.310 nan 0.000 0.490 156 V N 5.523 125.285 119.914 -0.254 0.000 2.333 156 V HA 0.301 4.424 4.120 0.005 0.000 0.274 156 V C 0.647 176.696 176.094 -0.074 0.000 1.028 156 V CA -0.669 61.547 62.300 -0.141 0.000 0.851 156 V CB 1.224 32.967 31.823 -0.133 0.000 1.000 156 V HN 0.918 nan 8.190 nan 0.000 0.456 157 S N 4.400 120.072 115.700 -0.047 0.000 2.575 157 S HA 0.310 4.783 4.470 0.005 0.000 0.295 157 S C 1.453 176.041 174.600 -0.020 0.000 1.267 157 S CA 0.969 59.156 58.200 -0.021 0.000 1.074 157 S CB -0.125 63.066 63.200 -0.014 0.000 0.829 157 S HN 1.858 nan 8.310 nan 0.000 0.497 158 G N 2.926 111.720 108.800 -0.010 0.000 2.184 158 G HA2 -0.172 3.791 3.960 0.005 0.000 0.264 158 G HA3 -0.172 3.791 3.960 0.005 0.000 0.264 158 G C 0.210 175.095 174.900 -0.024 0.000 0.975 158 G CA 0.218 45.311 45.100 -0.011 0.000 0.642 158 G HN 1.448 nan 8.290 nan 0.000 0.536 159 A N -0.105 122.692 122.820 -0.039 0.000 2.328 159 A HA 0.711 5.034 4.320 0.005 0.000 0.284 159 A C 0.388 177.915 177.584 -0.095 0.000 1.160 159 A CA -0.065 51.935 52.037 -0.061 0.000 0.818 159 A CB 1.353 20.308 19.000 -0.074 0.000 1.087 159 A HN 1.049 nan 8.150 nan 0.000 0.504 160 V N 4.214 124.068 119.914 -0.101 0.000 2.389 160 V HA 0.204 4.327 4.120 0.005 0.000 0.264 160 V C 0.094 176.052 176.094 -0.226 0.000 1.049 160 V CA -0.138 62.073 62.300 -0.148 0.000 0.932 160 V CB 0.847 32.619 31.823 -0.084 0.000 1.011 160 V HN 0.595 nan 8.190 nan 0.000 0.475 161 V N 6.279 125.919 119.914 -0.456 0.000 2.481 161 V HA 0.415 4.538 4.120 0.005 0.000 0.286 161 V C 0.157 175.961 176.094 -0.483 0.000 1.042 161 V CA -0.873 61.109 62.300 -0.529 0.000 0.928 161 V CB 1.571 32.852 31.823 -0.904 0.000 0.986 161 V HN 0.783 nan 8.190 nan 0.000 0.462 162 K N 3.418 123.663 120.400 -0.258 0.000 2.274 162 K HA 0.727 5.051 4.320 0.005 0.000 0.262 162 K C -1.347 175.131 176.600 -0.204 0.000 0.961 162 K CA -0.595 55.574 56.287 -0.198 0.000 0.833 162 K CB 2.209 34.645 32.500 -0.107 0.000 1.102 162 K HN 0.453 nan 8.250 nan 0.000 0.436 163 V N 2.228 121.937 119.914 -0.341 0.000 2.540 163 V HA 0.358 4.481 4.120 0.005 0.000 0.302 163 V C -0.414 175.480 176.094 -0.334 0.000 1.035 163 V CA -0.761 61.298 62.300 -0.401 0.000 0.873 163 V CB 1.938 33.282 31.823 -0.798 0.000 0.992 163 V HN 0.761 nan 8.190 nan 0.000 0.428 164 T N 4.070 118.542 114.554 -0.137 0.000 2.786 164 T HA 0.624 4.977 4.350 0.005 0.000 0.283 164 T C -0.520 174.195 174.700 0.025 0.000 0.992 164 T CA -0.395 61.678 62.100 -0.046 0.000 0.954 164 T CB 1.562 70.419 68.868 -0.019 0.000 0.934 164 T HN 0.360 nan 8.240 nan 0.000 0.440 165 V N 5.101 125.073 119.914 0.097 0.000 2.540 165 V HA 0.596 4.719 4.120 0.005 0.000 0.302 165 V C -0.433 175.746 176.094 0.141 0.000 1.035 165 V CA -0.788 61.625 62.300 0.188 0.000 0.873 165 V CB 1.658 33.710 31.823 0.382 0.000 0.992 165 V HN 0.804 nan 8.190 nan 0.000 0.428 166 I N 4.566 125.167 120.570 0.053 0.000 2.582 166 I HA 0.462 4.635 4.170 0.005 0.000 0.292 166 I C -1.582 174.448 176.117 -0.145 0.000 1.066 166 I CA -0.815 60.444 61.300 -0.067 0.000 1.053 166 I CB 2.269 40.233 38.000 -0.061 0.000 1.241 166 I HN 0.628 nan 8.210 nan 0.000 0.421 167 Y N 4.876 124.869 120.300 -0.512 0.000 2.338 167 Y HA 0.408 4.960 4.550 0.004 0.000 0.333 167 Y C -1.003 174.710 175.900 -0.311 0.000 0.968 167 Y CA -0.894 56.902 58.100 -0.507 0.000 1.123 167 Y CB 1.466 39.327 38.460 -0.998 0.000 1.165 167 Y HN 0.508 nan 8.280 nan 0.000 0.452 168 D N 3.373 123.314 120.400 -0.764 0.000 2.412 168 D HA 0.185 4.828 4.640 0.005 0.000 0.224 168 D C 0.877 176.789 176.300 -0.646 0.000 1.093 168 D CA 0.224 53.912 54.000 -0.521 0.000 0.850 168 D CB 1.317 41.925 40.800 -0.321 0.000 1.046 168 D HN 0.613 nan 8.370 nan 0.000 0.507 169 S N 2.350 117.833 115.700 -0.362 0.000 2.378 169 S HA -0.291 4.182 4.470 0.005 0.000 0.229 169 S C 1.802 176.315 174.600 -0.144 0.000 1.052 169 S CA 1.552 59.663 58.200 -0.148 0.000 1.084 169 S CB -0.657 62.567 63.200 0.040 0.000 0.950 169 S HN 0.433 nan 8.310 nan 0.000 0.440 170 S N 2.433 118.059 115.700 -0.124 0.000 2.414 170 S HA -0.166 4.307 4.470 0.005 0.000 0.225 170 S C 2.267 176.803 174.600 -0.107 0.000 1.041 170 S CA 2.056 60.201 58.200 -0.091 0.000 1.114 170 S CB -1.578 61.574 63.200 -0.080 0.000 1.064 170 S HN 0.949 nan 8.310 nan 0.000 0.420 171 T N -0.711 113.758 114.554 -0.142 0.000 3.148 171 T HA 0.228 4.581 4.350 0.005 0.000 0.253 171 T C 0.386 174.998 174.700 -0.147 0.000 1.134 171 T CA 0.270 62.296 62.100 -0.124 0.000 1.051 171 T CB -0.606 68.193 68.868 -0.116 0.000 0.959 171 T HN 0.444 nan 8.240 nan 0.000 0.525 172 K N 0.944 121.206 120.400 -0.231 0.000 3.016 172 K HA -0.137 4.186 4.320 0.005 0.000 0.262 172 K C -0.575 175.909 176.600 -0.195 0.000 1.043 172 K CA 0.729 56.887 56.287 -0.215 0.000 0.761 172 K CB -2.415 30.089 32.500 0.007 0.000 1.230 172 K HN 0.479 nan 8.250 nan 0.000 0.485 173 T N 1.157 115.513 114.554 -0.330 0.000 2.799 173 T HA 0.413 4.766 4.350 0.005 0.000 0.286 173 T C -0.266 174.361 174.700 -0.122 0.000 0.973 173 T CA -0.685 61.320 62.100 -0.158 0.000 1.035 173 T CB 1.297 70.089 68.868 -0.127 0.000 0.932 173 T HN 0.171 nan 8.240 nan 0.000 0.469 174 L N 3.728 125.009 121.223 0.097 0.000 2.301 174 L HA 0.490 4.833 4.340 0.005 0.000 0.278 174 L C -0.305 176.627 176.870 0.104 0.000 1.022 174 L CA 0.004 54.962 54.840 0.197 0.000 0.854 174 L CB 0.767 43.004 42.059 0.296 0.000 1.226 174 L HN 0.513 nan 8.230 nan 0.000 0.429 175 S N 3.694 119.431 115.700 0.061 0.000 2.442 175 S HA 0.688 5.161 4.470 0.005 0.000 0.297 175 S C -0.508 174.139 174.600 0.079 0.000 1.131 175 S CA -0.537 57.693 58.200 0.049 0.000 1.092 175 S CB 1.403 64.609 63.200 0.010 0.000 0.998 175 S HN 0.369 nan 8.310 nan 0.000 0.478 176 V N 2.577 122.540 119.914 0.082 0.000 2.495 176 V HA 0.807 4.930 4.120 0.005 0.000 0.298 176 V C -0.052 176.082 176.094 0.066 0.000 1.031 176 V CA -0.769 61.588 62.300 0.095 0.000 0.871 176 V CB 1.450 33.341 31.823 0.113 0.000 0.988 176 V HN 0.934 nan 8.190 nan 0.000 0.432 177 A N 4.505 127.358 122.820 0.055 0.000 2.330 177 A HA 0.856 5.179 4.320 0.005 0.000 0.313 177 A C -0.924 176.683 177.584 0.039 0.000 1.124 177 A CA -0.531 51.531 52.037 0.043 0.000 0.774 177 A CB 1.544 20.559 19.000 0.025 0.000 1.198 177 A HN 0.682 nan 8.150 nan 0.000 0.465 178 V N 2.342 122.294 119.914 0.064 0.000 2.409 178 V HA 0.463 4.586 4.120 0.005 0.000 0.291 178 V C 0.030 176.182 176.094 0.097 0.000 1.020 178 V CA -0.350 61.997 62.300 0.077 0.000 0.848 178 V CB 1.678 33.567 31.823 0.110 0.000 0.990 178 V HN 0.858 nan 8.190 nan 0.000 0.430 179 T N 4.840 119.424 114.554 0.050 0.000 2.853 179 T HA 0.291 4.644 4.350 0.005 0.000 0.317 179 T C 0.317 175.050 174.700 0.056 0.000 1.059 179 T CA -0.415 61.715 62.100 0.049 0.000 0.954 179 T CB -0.134 68.738 68.868 0.006 0.000 0.994 179 T HN 0.574 nan 8.240 nan 0.000 0.479 180 N N 2.690 121.459 118.700 0.116 0.000 2.340 180 N HA -0.044 4.699 4.740 0.005 0.000 0.236 180 N C 1.405 176.923 175.510 0.013 0.000 1.296 180 N CA -0.106 52.999 53.050 0.093 0.000 0.896 180 N CB 0.682 39.227 38.487 0.096 0.000 1.127 180 N HN 0.692 nan 8.380 nan 0.000 0.442 181 D N 0.328 120.714 120.400 -0.023 0.000 2.218 181 D HA -0.200 4.443 4.640 0.005 0.000 0.204 181 D C 0.816 177.103 176.300 -0.022 0.000 0.976 181 D CA 1.069 55.048 54.000 -0.035 0.000 0.853 181 D CB -0.182 40.587 40.800 -0.051 0.000 0.939 181 D HN 0.752 nan 8.370 nan 0.000 0.481 182 N N -1.115 117.575 118.700 -0.017 0.000 2.521 182 N HA 0.075 4.818 4.740 0.005 0.000 0.188 182 N C 1.533 177.043 175.510 0.000 0.000 1.146 182 N CA 0.979 54.023 53.050 -0.011 0.000 0.893 182 N CB 0.482 38.961 38.487 -0.014 0.000 0.975 182 N HN 0.256 nan 8.380 nan 0.000 0.451 183 G N -0.092 108.712 108.800 0.007 0.000 2.349 183 G HA2 -0.257 3.706 3.960 0.005 0.000 0.213 183 G HA3 -0.257 3.706 3.960 0.005 0.000 0.213 183 G C -0.523 174.393 174.900 0.027 0.000 1.044 183 G CA 0.005 45.112 45.100 0.013 0.000 0.633 183 G HN 0.438 nan 8.290 nan 0.000 0.506 184 D N 1.643 122.065 120.400 0.036 0.000 2.472 184 D HA 0.471 5.114 4.640 0.005 0.000 0.237 184 D C 1.094 177.442 176.300 0.080 0.000 1.141 184 D CA 0.800 54.833 54.000 0.055 0.000 0.875 184 D CB 0.723 41.560 40.800 0.061 0.000 1.192 184 D HN 0.871 nan 8.370 nan 0.000 0.450 185 I N -2.137 118.481 120.570 0.081 0.000 2.648 185 I HA 0.596 4.769 4.170 0.005 0.000 0.304 185 I C -0.502 175.686 176.117 0.118 0.000 1.009 185 I CA -0.654 60.702 61.300 0.093 0.000 1.114 185 I CB 2.227 40.264 38.000 0.061 0.000 1.293 185 I HN -0.022 nan 8.210 nan 0.000 0.449 186 T N 2.940 117.577 114.554 0.138 0.000 2.847 186 T HA 0.497 4.850 4.350 0.005 0.000 0.291 186 T C -0.228 174.527 174.700 0.093 0.000 0.998 186 T CA -0.565 61.622 62.100 0.145 0.000 0.967 186 T CB 1.398 70.407 68.868 0.235 0.000 0.954 186 T HN 0.882 nan 8.240 nan 0.000 0.441 187 T N 1.428 116.026 114.554 0.074 0.000 2.885 187 T HA 0.849 5.202 4.350 0.005 0.000 0.285 187 T C -0.469 174.260 174.700 0.049 0.000 1.019 187 T CA -0.894 61.239 62.100 0.055 0.000 1.010 187 T CB 1.556 70.451 68.868 0.044 0.000 1.022 187 T HN 0.618 nan 8.240 nan 0.000 0.466 188 I N 1.062 121.657 120.570 0.043 0.000 2.692 188 I HA 0.710 4.883 4.170 0.005 0.000 0.293 188 I C -1.533 174.609 176.117 0.041 0.000 1.200 188 I CA -0.946 60.376 61.300 0.038 0.000 1.036 188 I CB 1.727 39.743 38.000 0.026 0.000 1.258 188 I HN 1.122 nan 8.210 nan 0.000 0.421 189 A N 5.377 128.219 122.820 0.037 0.000 2.539 189 A HA 0.864 5.187 4.320 0.005 0.000 0.296 189 A C -1.450 176.156 177.584 0.036 0.000 1.073 189 A CA -0.448 51.612 52.037 0.038 0.000 0.700 189 A CB 2.117 21.132 19.000 0.024 0.000 1.296 189 A HN 0.640 nan 8.150 nan 0.000 0.405 190 Q N 0.176 120.003 119.800 0.045 0.000 2.479 190 Q HA 0.524 4.867 4.340 0.005 0.000 0.276 190 Q C -2.259 173.775 176.000 0.055 0.000 0.989 190 Q CA -0.424 55.404 55.803 0.043 0.000 0.864 190 Q CB 1.912 30.677 28.738 0.045 0.000 1.444 190 Q HN 0.826 nan 8.270 nan 0.000 0.388 191 V N 3.245 123.183 119.914 0.040 0.000 2.432 191 V HA 0.642 4.765 4.120 0.005 0.000 0.271 191 V C -0.674 175.464 176.094 0.072 0.000 1.046 191 V CA -0.247 62.082 62.300 0.047 0.000 0.945 191 V CB 1.228 33.060 31.823 0.015 0.000 0.992 191 V HN 0.621 nan 8.190 nan 0.000 0.471 192 V N 4.001 123.998 119.914 0.138 0.000 2.623 192 V HA 0.340 4.463 4.120 0.005 0.000 0.304 192 V C -0.540 175.650 176.094 0.160 0.000 1.054 192 V CA -0.781 61.591 62.300 0.120 0.000 0.882 192 V CB 2.156 34.041 31.823 0.104 0.000 1.002 192 V HN 0.824 nan 8.190 nan 0.000 0.424 193 D N 4.087 124.530 120.400 0.073 0.000 2.483 193 D HA 0.291 4.934 4.640 0.005 0.000 0.220 193 D C 1.236 177.536 176.300 -0.000 0.000 1.173 193 D CA -0.046 53.982 54.000 0.047 0.000 0.964 193 D CB 0.659 41.452 40.800 -0.013 0.000 1.046 193 D HN 0.479 nan 8.370 nan 0.000 0.517 194 L N 2.406 123.641 121.223 0.020 0.000 2.081 194 L HA -0.199 4.144 4.340 0.005 0.000 0.212 194 L C 2.363 179.187 176.870 -0.076 0.000 1.080 194 L CA 1.026 55.853 54.840 -0.023 0.000 0.754 194 L CB -0.347 41.691 42.059 -0.035 0.000 0.893 194 L HN 0.354 nan 8.230 nan 0.000 0.433 195 K N 0.224 120.455 120.400 -0.281 0.000 2.211 195 K HA -0.161 4.162 4.320 0.005 0.000 0.204 195 K C 1.872 178.161 176.600 -0.518 0.000 1.047 195 K CA 1.310 57.095 56.287 -0.837 0.000 0.935 195 K CB 0.033 32.022 32.500 -0.850 0.000 0.728 195 K HN 0.343 nan 8.250 nan 0.000 0.452 196 A N -0.197 122.491 122.820 -0.220 0.000 2.197 196 A HA 0.083 4.406 4.320 0.005 0.000 0.210 196 A C 1.414 178.998 177.584 -0.001 0.000 1.180 196 A CA 0.202 52.177 52.037 -0.104 0.000 0.846 196 A CB 0.266 19.212 19.000 -0.091 0.000 0.884 196 A HN 0.041 nan 8.150 nan 0.000 0.487 197 K N -0.745 119.671 120.400 0.026 0.000 2.365 197 K HA 0.408 4.731 4.320 0.005 0.000 0.195 197 K C 0.029 176.747 176.600 0.197 0.000 1.079 197 K CA 0.374 56.710 56.287 0.082 0.000 0.979 197 K CB 0.283 32.790 32.500 0.013 0.000 0.929 197 K HN 0.394 nan 8.250 nan 0.000 0.523 198 L N 2.393 123.723 121.223 0.177 0.000 2.333 198 L HA 0.412 4.755 4.340 0.005 0.000 0.263 198 L C -2.348 174.765 176.870 0.405 0.000 1.014 198 L CA -2.247 52.713 54.840 0.199 0.000 0.820 198 L CB 2.321 44.413 42.059 0.054 0.000 1.352 198 L HN -0.133 nan 8.230 nan 0.000 0.421 199 P HA 0.124 nan 4.420 nan 0.000 0.277 199 P C -0.145 177.078 177.300 -0.127 0.000 1.276 199 P CA -0.295 62.896 63.100 0.151 0.000 0.788 199 P CB 0.919 32.645 31.700 0.042 0.000 1.114 200 E N -0.174 119.639 120.200 -0.644 0.000 2.085 200 E HA -0.148 4.205 4.350 0.005 0.000 0.194 200 E C 0.518 176.864 176.600 -0.423 0.000 0.994 200 E CA 1.256 57.036 56.400 -1.032 0.000 0.801 200 E CB -0.064 29.085 29.700 -0.919 0.000 0.743 200 E HN 0.359 nan 8.360 nan 0.000 0.453 201 R N 0.504 120.851 120.500 -0.254 0.000 2.393 201 R HA 0.345 4.688 4.340 0.005 0.000 0.310 201 R C -0.480 175.742 176.300 -0.131 0.000 0.968 201 R CA -0.460 55.553 56.100 -0.145 0.000 0.867 201 R CB 1.889 32.119 30.300 -0.116 0.000 1.124 201 R HN -0.051 nan 8.270 nan 0.000 0.450 202 V N -1.392 118.435 119.914 -0.145 0.000 3.156 202 V HA 0.658 4.781 4.120 0.005 0.000 0.310 202 V C -0.973 174.960 176.094 -0.269 0.000 1.234 202 V CA -1.123 61.032 62.300 -0.240 0.000 1.065 202 V CB 2.424 34.022 31.823 -0.375 0.000 1.088 202 V HN 0.597 nan 8.190 nan 0.000 0.451 203 K N 0.548 120.718 120.400 -0.383 0.000 2.427 203 K HA 0.655 4.978 4.320 0.005 0.000 0.252 203 K C -1.894 174.351 176.600 -0.591 0.000 0.931 203 K CA -0.297 55.793 56.287 -0.328 0.000 0.793 203 K CB 2.289 34.657 32.500 -0.220 0.000 1.211 203 K HN 0.588 nan 8.250 nan 0.000 0.426 204 F N 0.438 120.208 119.950 -0.300 0.000 2.399 204 F HA 0.659 5.189 4.527 0.004 0.000 0.328 204 F C 1.081 176.551 175.800 -0.549 0.000 1.084 204 F CA 0.179 57.904 58.000 -0.457 0.000 1.053 204 F CB 2.001 40.855 39.000 -0.245 0.000 1.209 204 F HN 0.660 nan 8.300 nan 0.000 0.502 205 G N 0.817 109.075 108.800 -0.903 0.000 2.430 205 G HA2 0.534 4.497 3.960 0.005 0.000 0.300 205 G HA3 0.534 4.497 3.960 0.005 0.000 0.300 205 G C -2.248 171.875 174.900 -1.296 0.000 1.330 205 G CA -0.828 43.631 45.100 -1.068 0.000 0.813 205 G HN 0.299 nan 8.290 nan 0.000 0.487 206 F N -0.041 119.653 119.950 -0.426 0.000 2.577 206 F HA 0.844 5.375 4.527 0.005 0.000 0.318 206 F C 0.454 176.298 175.800 0.074 0.000 1.065 206 F CA -0.815 57.083 58.000 -0.171 0.000 0.929 206 F CB 2.764 41.561 39.000 -0.339 0.000 1.237 206 F HN 0.548 nan 8.300 nan 0.000 0.468 207 S N 1.275 117.121 115.700 0.244 0.000 2.536 207 S HA 0.914 5.387 4.470 0.005 0.000 0.271 207 S C -1.506 173.030 174.600 -0.108 0.000 1.134 207 S CA -0.280 57.935 58.200 0.025 0.000 0.897 207 S CB 1.365 64.454 63.200 -0.185 0.000 1.094 207 S HN 1.102 nan 8.310 nan 0.000 0.473 208 A N 2.299 125.008 122.820 -0.185 0.000 2.556 208 A HA 0.970 5.293 4.320 0.005 0.000 0.294 208 A C -0.465 176.946 177.584 -0.289 0.000 1.091 208 A CA -0.348 51.477 52.037 -0.354 0.000 0.704 208 A CB 1.573 20.219 19.000 -0.589 0.000 1.300 208 A HN 1.737 nan 8.150 nan 0.000 0.406 209 S N -0.670 114.850 115.700 -0.300 0.000 2.688 209 S HA 0.955 5.428 4.470 0.005 0.000 0.275 209 S C -0.189 174.378 174.600 -0.055 0.000 1.175 209 S CA -0.224 57.888 58.200 -0.146 0.000 0.818 209 S CB 1.244 64.367 63.200 -0.128 0.000 1.157 209 S HN 2.305 nan 8.310 nan 0.000 0.482 210 G N -0.119 108.661 108.800 -0.033 0.000 2.682 210 G HA2 0.701 4.664 3.960 0.005 0.000 0.290 210 G HA3 0.701 4.664 3.960 0.005 0.000 0.290 210 G C -0.514 174.352 174.900 -0.057 0.000 1.425 210 G CA -0.114 44.974 45.100 -0.019 0.000 0.807 210 G HN 1.367 nan 8.290 nan 0.000 0.482 211 S N -0.977 114.679 115.700 -0.073 0.000 2.816 211 S HA 0.505 4.978 4.470 0.005 0.000 0.253 211 S C 1.478 176.038 174.600 -0.067 0.000 1.055 211 S CA -0.198 57.959 58.200 -0.072 0.000 1.032 211 S CB 0.480 63.625 63.200 -0.091 0.000 1.270 211 S HN 0.730 nan 8.310 nan 0.000 0.587 212 L N 0.143 121.343 121.223 -0.039 0.000 2.068 212 L HA 0.308 4.651 4.340 0.005 0.000 0.204 212 L C 1.971 178.870 176.870 0.049 0.000 1.076 212 L CA 1.527 56.363 54.840 -0.007 0.000 0.753 212 L CB -0.771 41.295 42.059 0.013 0.000 0.910 212 L HN 0.857 nan 8.230 nan 0.000 0.439 213 G N -1.190 107.651 108.800 0.068 0.000 3.126 213 G HA2 0.196 4.159 3.960 0.005 0.000 0.224 213 G HA3 0.196 4.159 3.960 0.005 0.000 0.224 213 G C 0.528 175.521 174.900 0.156 0.000 1.142 213 G CA 0.376 45.584 45.100 0.181 0.000 0.759 213 G HN 0.434 nan 8.290 nan 0.000 0.550 214 G N 0.583 109.393 108.800 0.017 0.000 2.603 214 G HA2 0.634 4.597 3.960 0.005 0.000 0.324 214 G HA3 0.634 4.597 3.960 0.005 0.000 0.324 214 G C -0.470 174.407 174.900 -0.039 0.000 1.178 214 G CA -0.645 44.447 45.100 -0.013 0.000 1.023 214 G HN 0.234 nan 8.290 nan 0.000 0.482 215 R N 1.152 121.635 120.500 -0.027 0.000 2.740 215 R HA 0.716 5.059 4.340 0.005 0.000 0.273 215 R C -0.873 175.402 176.300 -0.042 0.000 0.998 215 R CA -0.929 55.111 56.100 -0.101 0.000 0.900 215 R CB 2.646 32.717 30.300 -0.381 0.000 1.223 215 R HN 0.717 nan 8.270 nan 0.000 0.466 216 Q N 1.373 121.113 119.800 -0.100 0.000 2.791 216 Q HA 0.251 4.594 4.340 0.005 0.000 0.280 216 Q C -1.572 174.227 176.000 -0.334 0.000 0.928 216 Q CA -0.826 54.867 55.803 -0.183 0.000 0.819 216 Q CB 1.046 29.667 28.738 -0.194 0.000 1.552 216 Q HN 0.565 nan 8.270 nan 0.000 0.410 217 I N 2.550 122.974 120.570 -0.243 0.000 2.436 217 I HA 0.212 4.385 4.170 0.005 0.000 0.289 217 I C -0.564 175.406 176.117 -0.245 0.000 1.083 217 I CA -0.128 61.067 61.300 -0.174 0.000 1.372 217 I CB 0.126 38.088 38.000 -0.064 0.000 1.408 217 I HN 0.471 nan 8.210 nan 0.000 0.516 218 H N 6.809 125.896 119.070 0.028 0.000 2.595 218 H HA 0.612 5.171 4.556 0.005 0.000 0.313 218 H C -0.804 174.534 175.328 0.015 0.000 1.023 218 H CA -0.485 55.582 56.048 0.032 0.000 1.218 218 H CB 0.994 30.758 29.762 0.002 0.000 1.403 218 H HN 0.421 nan 8.280 nan 0.000 0.477 219 L N 4.125 125.433 121.223 0.142 0.000 2.365 219 L HA 0.451 4.794 4.340 0.005 0.000 0.273 219 L C -0.744 176.167 176.870 0.067 0.000 1.000 219 L CA -0.906 53.984 54.840 0.083 0.000 0.819 219 L CB 2.020 44.128 42.059 0.081 0.000 1.284 219 L HN 0.522 nan 8.230 nan 0.000 0.418 220 I N 2.695 123.246 120.570 -0.031 0.000 2.355 220 I HA 0.346 4.519 4.170 0.005 0.000 0.288 220 I C 0.760 176.951 176.117 0.123 0.000 0.999 220 I CA -0.174 61.062 61.300 -0.108 0.000 1.163 220 I CB 1.480 39.184 38.000 -0.494 0.000 1.316 220 I HN 0.721 nan 8.210 nan 0.000 0.454 221 R N 3.199 123.822 120.500 0.205 0.000 2.087 221 R HA 0.121 4.464 4.340 0.005 0.000 0.216 221 R C 0.472 176.995 176.300 0.373 0.000 1.114 221 R CA 0.568 56.828 56.100 0.267 0.000 1.002 221 R CB 0.160 30.555 30.300 0.159 0.000 0.903 221 R HN 0.752 nan 8.270 nan 0.000 0.445 222 S N -1.587 114.347 115.700 0.390 0.000 2.638 222 S HA 0.553 5.026 4.470 0.005 0.000 0.274 222 S C -2.015 172.984 174.600 0.665 0.000 1.157 222 S CA -0.943 57.508 58.200 0.418 0.000 0.826 222 S CB 2.261 65.608 63.200 0.244 0.000 1.139 222 S HN 0.307 nan 8.310 nan 0.000 0.474 223 W N 1.900 123.475 121.300 0.458 0.000 3.889 223 W HA 0.552 5.217 4.660 0.008 0.000 0.310 223 W C -1.391 175.430 176.519 0.505 0.000 1.167 223 W CA -0.369 57.318 57.345 0.570 0.000 1.299 223 W CB 1.006 30.927 29.460 0.769 0.000 1.214 223 W HN 1.146 nan 8.180 nan 0.000 0.451 224 S N 4.440 120.294 115.700 0.257 0.000 2.578 224 S HA 0.910 5.383 4.470 0.005 0.000 0.301 224 S C -1.337 173.060 174.600 -0.338 0.000 1.091 224 S CA -0.582 57.549 58.200 -0.116 0.000 1.032 224 S CB 2.708 65.876 63.200 -0.053 0.000 1.064 224 S HN 0.703 nan 8.310 nan 0.000 0.508 225 F N 0.393 119.766 119.950 -0.962 0.000 2.628 225 F HA 0.639 5.168 4.527 0.004 0.000 0.309 225 F C -1.410 173.913 175.800 -0.795 0.000 1.108 225 F CA -0.022 57.386 58.000 -0.987 0.000 0.971 225 F CB 2.007 39.980 39.000 -1.712 0.000 1.279 225 F HN 0.745 nan 8.300 nan 0.000 0.441 226 T N 3.412 117.187 114.554 -1.299 0.000 3.071 226 T HA 0.554 4.907 4.350 0.005 0.000 0.311 226 T C -1.368 172.815 174.700 -0.861 0.000 1.042 226 T CA -0.806 60.780 62.100 -0.856 0.000 1.028 226 T CB 1.469 70.082 68.868 -0.426 0.000 1.068 226 T HN 0.711 nan 8.240 nan 0.000 0.451 227 S N 1.757 117.138 115.700 -0.531 0.000 2.542 227 S HA 0.889 5.362 4.470 0.005 0.000 0.293 227 S C -0.819 173.772 174.600 -0.016 0.000 1.089 227 S CA -0.751 57.351 58.200 -0.163 0.000 0.961 227 S CB 2.091 65.332 63.200 0.067 0.000 1.062 227 S HN 0.521 nan 8.310 nan 0.000 0.483 228 T N 2.596 117.183 114.554 0.054 0.000 2.921 228 T HA 0.562 4.915 4.350 0.005 0.000 0.297 228 T C -1.504 173.258 174.700 0.104 0.000 1.013 228 T CA -0.456 61.678 62.100 0.057 0.000 0.990 228 T CB 1.270 70.149 68.868 0.019 0.000 1.023 228 T HN 0.669 nan 8.240 nan 0.000 0.447 229 L N 4.555 125.841 121.223 0.104 0.000 2.333 229 L HA 0.594 4.937 4.340 0.005 0.000 0.280 229 L C -0.824 176.099 176.870 0.088 0.000 1.004 229 L CA -0.851 54.062 54.840 0.121 0.000 0.820 229 L CB 0.827 42.969 42.059 0.137 0.000 1.247 229 L HN 0.525 nan 8.230 nan 0.000 0.416 230 I N 4.301 124.921 120.570 0.084 0.000 2.505 230 I HA 0.122 4.295 4.170 0.005 0.000 0.287 230 I C 0.516 176.672 176.117 0.065 0.000 1.104 230 I CA 0.172 61.509 61.300 0.062 0.000 1.387 230 I CB 0.542 38.574 38.000 0.053 0.000 1.404 230 I HN 0.701 nan 8.210 nan 0.000 0.528 231 T N 2.043 116.628 114.554 0.053 0.000 3.355 231 T HA 0.513 4.866 4.350 0.005 0.000 0.376 231 T C 0.191 174.915 174.700 0.040 0.000 1.683 231 T CA -0.597 61.532 62.100 0.050 0.000 1.269 231 T CB 0.582 69.477 68.868 0.045 0.000 1.158 231 T HN 0.733 nan 8.240 nan 0.000 0.703 232 T N 0.000 114.579 114.554 0.042 0.000 3.816 232 T HA 0.000 4.353 4.350 0.005 0.000 0.228 232 T CA 0.000 62.120 62.100 0.034 0.000 1.349 232 T CB 0.000 68.884 68.868 0.027 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658