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 2dva_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 0.000 177.601 177.584 0.029 0.000 1.274 1 A CA 0.000 52.052 52.037 0.025 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 E N 1.618 121.842 120.200 0.040 0.000 2.081 2 E HA 0.595 4.945 4.350 -0.000 0.000 0.276 2 E C -0.730 175.902 176.600 0.053 0.000 0.950 2 E CA -0.095 56.332 56.400 0.046 0.000 0.776 2 E CB 0.935 30.666 29.700 0.053 0.000 1.094 2 E HN 0.553 nan 8.360 nan 0.000 0.402 3 T N 3.085 117.666 114.554 0.045 0.000 2.841 3 T HA 0.402 4.752 4.350 -0.000 0.000 0.283 3 T C -0.941 173.793 174.700 0.058 0.000 1.000 3 T CA -0.544 61.580 62.100 0.040 0.000 0.977 3 T CB 1.540 70.413 68.868 0.007 0.000 0.979 3 T HN 0.205 nan 8.240 nan 0.000 0.446 4 V N 3.547 123.508 119.914 0.078 0.000 2.487 4 V HA 0.790 4.910 4.120 -0.000 0.000 0.298 4 V C -0.323 175.803 176.094 0.054 0.000 1.028 4 V CA -0.636 61.739 62.300 0.125 0.000 0.860 4 V CB 1.561 33.518 31.823 0.223 0.000 0.991 4 V HN 1.088 nan 8.190 nan 0.000 0.427 5 S N 4.777 120.477 115.700 0.000 0.000 2.537 5 S HA 0.953 5.423 4.470 -0.000 0.000 0.270 5 S C -1.073 173.446 174.600 -0.134 0.000 1.142 5 S CA -0.735 57.361 58.200 -0.173 0.000 0.870 5 S CB 2.356 65.463 63.200 -0.155 0.000 1.112 5 S HN 1.069 nan 8.310 nan 0.000 0.466 6 F N -1.044 118.757 119.950 -0.247 0.000 2.773 6 F HA 0.857 5.384 4.527 -0.000 0.000 0.314 6 F C -1.461 174.136 175.800 -0.338 0.000 1.160 6 F CA -0.977 56.805 58.000 -0.363 0.000 0.920 6 F CB 1.146 39.808 39.000 -0.564 0.000 1.323 6 F HN 0.722 nan 8.300 nan 0.000 0.457 7 N N 0.614 119.263 118.700 -0.084 0.000 2.599 7 N HA 0.420 5.160 4.740 -0.000 0.000 0.283 7 N C -2.405 173.020 175.510 -0.141 0.000 1.160 7 N CA -0.438 52.580 53.050 -0.053 0.000 0.869 7 N CB 0.881 39.324 38.487 -0.072 0.000 1.448 7 N HN 0.624 nan 8.380 nan 0.000 0.535 8 F N 2.452 122.453 119.950 0.086 0.000 2.361 8 F HA 0.437 4.964 4.527 -0.000 0.000 0.364 8 F C 1.534 177.218 175.800 -0.192 0.000 1.120 8 F CA -0.725 57.197 58.000 -0.130 0.000 1.102 8 F CB 1.239 40.076 39.000 -0.270 0.000 1.183 8 F HN 0.441 nan 8.300 nan 0.000 0.476 9 N N 1.040 119.717 118.700 -0.037 0.000 2.424 9 N HA -0.002 4.737 4.740 -0.000 0.000 0.178 9 N C 0.098 175.551 175.510 -0.095 0.000 1.060 9 N CA 0.451 53.483 53.050 -0.030 0.000 0.901 9 N CB 0.424 38.902 38.487 -0.015 0.000 0.979 9 N HN 0.593 nan 8.380 nan 0.000 0.451 10 S N -0.927 114.626 115.700 -0.244 0.000 2.636 10 S HA 0.653 5.122 4.470 -0.000 0.000 0.266 10 S C -1.430 172.893 174.600 -0.463 0.000 1.147 10 S CA -0.932 57.121 58.200 -0.245 0.000 0.815 10 S CB 1.091 64.283 63.200 -0.014 0.000 1.119 10 S HN -0.055 nan 8.310 nan 0.000 0.470 11 F N 0.871 120.933 119.950 0.187 0.000 2.631 11 F HA 0.868 5.395 4.527 -0.000 0.000 0.328 11 F C 0.250 176.149 175.800 0.165 0.000 1.067 11 F CA -0.380 57.738 58.000 0.197 0.000 0.969 11 F CB 2.395 41.483 39.000 0.146 0.000 1.332 11 F HN 0.932 nan 8.300 nan 0.000 0.490 12 S N -0.971 114.960 115.700 0.386 0.000 2.543 12 S HA 0.417 4.887 4.470 -0.000 0.000 0.271 12 S C -1.364 173.367 174.600 0.218 0.000 1.148 12 S CA -1.221 57.119 58.200 0.233 0.000 0.914 12 S CB 1.404 64.706 63.200 0.170 0.000 1.096 12 S HN 0.680 nan 8.310 nan 0.000 0.471 13 E N 1.008 121.251 120.200 0.071 0.000 2.414 13 E HA 0.453 4.803 4.350 -0.000 0.000 0.263 13 E C 1.069 177.699 176.600 0.050 0.000 1.000 13 E CA -0.127 56.239 56.400 -0.056 0.000 0.914 13 E CB -0.052 29.539 29.700 -0.181 0.000 0.948 13 E HN 1.571 nan 8.360 nan 0.000 0.444 14 G N 3.288 112.151 108.800 0.106 0.000 2.213 14 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.226 14 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.226 14 G C 0.104 175.092 174.900 0.147 0.000 0.992 14 G CA 0.027 45.192 45.100 0.107 0.000 0.632 14 G HN 0.759 nan 8.290 nan 0.000 0.511 15 N N 2.008 120.838 118.700 0.216 0.000 2.427 15 N HA 0.326 5.066 4.740 -0.000 0.000 0.269 15 N C -0.444 175.157 175.510 0.152 0.000 1.235 15 N CA -0.826 52.341 53.050 0.196 0.000 0.934 15 N CB 1.079 39.733 38.487 0.277 0.000 1.121 15 N HN 0.120 nan 8.380 nan 0.000 0.480 16 P HA -0.078 nan 4.420 nan 0.000 0.239 16 P C 0.337 177.614 177.300 -0.039 0.000 1.184 16 P CA 0.578 63.694 63.100 0.026 0.000 0.760 16 P CB 0.173 31.880 31.700 0.011 0.000 0.884 17 A N -0.499 122.317 122.820 -0.007 0.000 2.251 17 A HA 0.221 4.541 4.320 -0.000 0.000 0.209 17 A C 1.066 178.544 177.584 -0.177 0.000 1.187 17 A CA 0.166 52.138 52.037 -0.108 0.000 0.823 17 A CB -0.451 18.601 19.000 0.087 0.000 0.846 17 A HN 0.182 nan 8.150 nan 0.000 0.486 18 I N -0.093 120.394 120.570 -0.140 0.000 2.533 18 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 18 I C -1.041 174.830 176.117 -0.411 0.000 1.056 18 I CA -0.585 60.522 61.300 -0.321 0.000 1.057 18 I CB 2.215 39.949 38.000 -0.444 0.000 1.240 18 I HN 0.112 nan 8.210 nan 0.000 0.423 19 N N 5.399 123.844 118.700 -0.426 0.000 2.425 19 N HA 0.471 5.211 4.740 -0.000 0.000 0.268 19 N C -1.400 173.862 175.510 -0.412 0.000 0.991 19 N CA -0.493 52.379 53.050 -0.296 0.000 0.931 19 N CB 1.112 39.490 38.487 -0.180 0.000 1.130 19 N HN 0.272 nan 8.380 nan 0.000 0.493 20 F N 1.627 121.549 119.950 -0.046 0.000 2.408 20 F HA 0.334 4.861 4.527 0.000 0.000 0.344 20 F C 0.541 176.316 175.800 -0.042 0.000 1.112 20 F CA -0.489 57.482 58.000 -0.048 0.000 1.096 20 F CB 1.218 40.190 39.000 -0.046 0.000 1.129 20 F HN 0.193 nan 8.300 nan 0.000 0.486 21 Q N 1.882 121.748 119.800 0.110 0.000 2.356 21 Q HA 0.607 4.947 4.340 -0.000 0.000 0.270 21 Q C 0.369 176.390 176.000 0.034 0.000 1.058 21 Q CA -0.591 55.241 55.803 0.048 0.000 0.802 21 Q CB 2.539 31.281 28.738 0.007 0.000 1.303 21 Q HN 0.921 nan 8.270 nan 0.000 0.444 22 G N 2.481 111.288 108.800 0.013 0.000 2.528 22 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.262 22 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.262 22 G C -0.261 174.636 174.900 -0.005 0.000 1.200 22 G CA 0.073 45.168 45.100 -0.008 0.000 0.951 22 G HN 0.734 nan 8.290 nan 0.000 0.566 23 D N 0.925 121.314 120.400 -0.018 0.000 2.323 23 D HA 0.263 4.903 4.640 -0.000 0.000 0.239 23 D C 1.228 177.518 176.300 -0.016 0.000 1.129 23 D CA 0.362 54.348 54.000 -0.023 0.000 0.865 23 D CB -0.004 40.777 40.800 -0.032 0.000 0.913 23 D HN 0.419 nan 8.370 nan 0.000 0.517 24 V N 1.169 121.090 119.914 0.012 0.000 2.811 24 V HA 0.289 4.409 4.120 -0.000 0.000 0.302 24 V C 0.970 177.035 176.094 -0.047 0.000 1.063 24 V CA 0.045 62.364 62.300 0.032 0.000 1.088 24 V CB 1.238 33.167 31.823 0.177 0.000 0.982 24 V HN 0.277 nan 8.190 nan 0.000 0.485 25 T N 0.651 115.166 114.554 -0.067 0.000 2.843 25 T HA 0.708 5.058 4.350 -0.000 0.000 0.302 25 T C -1.042 173.595 174.700 -0.105 0.000 1.232 25 T CA -0.770 61.247 62.100 -0.138 0.000 1.009 25 T CB 1.702 70.516 68.868 -0.089 0.000 1.254 25 T HN 0.308 nan 8.240 nan 0.000 0.504 26 V N 2.140 121.979 119.914 -0.126 0.000 2.417 26 V HA 0.479 4.599 4.120 -0.000 0.000 0.291 26 V C 0.018 176.109 176.094 -0.004 0.000 1.024 26 V CA -0.924 61.358 62.300 -0.030 0.000 0.861 26 V CB 1.201 33.012 31.823 -0.019 0.000 0.985 26 V HN 0.790 nan 8.190 nan 0.000 0.436 27 L N 3.278 124.522 121.223 0.034 0.000 2.421 27 L HA 0.301 4.641 4.340 -0.000 0.000 0.263 27 L C 1.860 178.757 176.870 0.044 0.000 1.122 27 L CA -0.164 54.695 54.840 0.031 0.000 0.804 27 L CB 1.598 43.680 42.059 0.038 0.000 1.150 27 L HN 0.868 nan 8.230 nan 0.000 0.457 28 S N 0.483 116.202 115.700 0.031 0.000 2.420 28 S HA -0.217 4.253 4.470 -0.000 0.000 0.237 28 S C 1.271 175.899 174.600 0.046 0.000 1.023 28 S CA 1.510 59.730 58.200 0.033 0.000 0.991 28 S CB -0.587 62.627 63.200 0.023 0.000 0.792 28 S HN 0.889 nan 8.310 nan 0.000 0.488 29 N N 1.414 120.146 118.700 0.053 0.000 2.461 29 N HA 0.185 4.925 4.740 -0.000 0.000 0.188 29 N C 1.310 176.872 175.510 0.086 0.000 1.134 29 N CA 0.900 53.986 53.050 0.060 0.000 0.878 29 N CB -0.575 37.945 38.487 0.055 0.000 0.972 29 N HN 0.704 nan 8.380 nan 0.000 0.456 30 G N -0.413 108.453 108.800 0.110 0.000 2.194 30 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.236 30 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.236 30 G C -0.329 174.731 174.900 0.266 0.000 0.987 30 G CA -0.071 45.128 45.100 0.165 0.000 0.635 30 G HN 0.543 nan 8.290 nan 0.000 0.520 31 N N 0.071 118.893 118.700 0.202 0.000 2.525 31 N HA 0.501 5.241 4.740 -0.000 0.000 0.271 31 N C -0.098 175.505 175.510 0.154 0.000 1.194 31 N CA -0.228 52.950 53.050 0.214 0.000 0.964 31 N CB 0.955 39.517 38.487 0.126 0.000 1.126 31 N HN 0.216 nan 8.380 nan 0.000 0.452 32 I N 1.646 122.253 120.570 0.062 0.000 2.315 32 I HA 0.059 4.229 4.170 -0.000 0.000 0.291 32 I C 0.082 176.177 176.117 -0.037 0.000 1.006 32 I CA -0.253 61.011 61.300 -0.061 0.000 1.265 32 I CB 1.255 39.048 38.000 -0.346 0.000 1.387 32 I HN 0.432 nan 8.210 nan 0.000 0.475 33 Q N 6.501 126.296 119.800 -0.009 0.000 2.340 33 Q HA 0.336 4.676 4.340 -0.000 0.000 0.259 33 Q C 0.064 176.067 176.000 0.004 0.000 0.964 33 Q CA -0.513 55.293 55.803 0.005 0.000 0.900 33 Q CB 1.430 30.171 28.738 0.006 0.000 1.228 33 Q HN 0.748 nan 8.270 nan 0.000 0.449 34 L N 2.220 123.453 121.223 0.015 0.000 2.072 34 L HA 0.019 4.359 4.340 -0.000 0.000 0.205 34 L C 1.187 178.062 176.870 0.009 0.000 1.079 34 L CA 0.979 55.820 54.840 0.001 0.000 0.752 34 L CB -0.217 41.817 42.059 -0.041 0.000 0.906 34 L HN 0.664 nan 8.230 nan 0.000 0.436 35 T N -3.137 111.451 114.554 0.056 0.000 2.918 35 T HA 0.260 4.610 4.350 -0.000 0.000 0.286 35 T C -0.184 174.516 174.700 -0.001 0.000 1.026 35 T CA -0.806 61.315 62.100 0.035 0.000 1.031 35 T CB 2.012 70.942 68.868 0.103 0.000 1.046 35 T HN -0.073 nan 8.240 nan 0.000 0.479 36 N N 1.925 120.608 118.700 -0.030 0.000 2.414 36 N HA 0.110 4.850 4.740 -0.000 0.000 0.256 36 N C 0.604 176.067 175.510 -0.079 0.000 1.029 36 N CA -0.711 52.310 53.050 -0.048 0.000 0.948 36 N CB 0.673 39.131 38.487 -0.048 0.000 1.102 36 N HN 0.460 nan 8.380 nan 0.000 0.496 37 L N 3.223 124.394 121.223 -0.086 0.000 2.450 37 L HA 0.001 4.341 4.340 -0.000 0.000 0.224 37 L C 1.422 178.181 176.870 -0.185 0.000 1.149 37 L CA 0.951 55.705 54.840 -0.144 0.000 0.816 37 L CB -0.646 41.357 42.059 -0.094 0.000 0.932 37 L HN 0.583 nan 8.230 nan 0.000 0.449 38 N N -0.774 117.859 118.700 -0.112 0.000 2.205 38 N HA 0.076 4.816 4.740 -0.000 0.000 0.201 38 N C 0.137 175.599 175.510 -0.079 0.000 1.128 38 N CA 0.135 53.135 53.050 -0.084 0.000 0.867 38 N CB 0.837 39.304 38.487 -0.034 0.000 0.996 38 N HN 0.346 nan 8.380 nan 0.000 0.503 39 K N 0.701 121.044 120.400 -0.094 0.000 2.156 39 K HA 0.424 4.744 4.320 -0.000 0.000 0.254 39 K C -0.308 176.241 176.600 -0.086 0.000 0.950 39 K CA -0.632 55.612 56.287 -0.071 0.000 0.849 39 K CB 2.713 35.179 32.500 -0.057 0.000 1.100 39 K HN -0.283 nan 8.250 nan 0.000 0.434 40 V N 2.778 122.657 119.914 -0.058 0.000 2.686 40 V HA -0.008 4.112 4.120 -0.000 0.000 0.295 40 V C 0.559 176.621 176.094 -0.052 0.000 1.055 40 V CA -0.116 62.153 62.300 -0.052 0.000 1.050 40 V CB 0.321 32.129 31.823 -0.025 0.000 0.984 40 V HN 0.925 nan 8.190 nan 0.000 0.482 41 N N 1.543 120.210 118.700 -0.055 0.000 2.721 41 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 41 N C 0.350 175.825 175.510 -0.058 0.000 1.072 41 N CA 0.505 53.524 53.050 -0.052 0.000 0.710 41 N CB -0.382 38.081 38.487 -0.040 0.000 0.993 41 N HN 0.727 nan 8.380 nan 0.000 0.547 42 S N 0.152 115.813 115.700 -0.065 0.000 2.558 42 S HA 0.339 4.809 4.470 -0.000 0.000 0.288 42 S C 0.028 174.587 174.600 -0.068 0.000 1.318 42 S CA -0.125 58.038 58.200 -0.062 0.000 1.056 42 S CB 0.794 63.957 63.200 -0.061 0.000 0.853 42 S HN 0.186 nan 8.310 nan 0.000 0.505 43 V N 3.467 123.339 119.914 -0.070 0.000 2.711 43 V HA 0.719 4.839 4.120 -0.000 0.000 0.304 43 V C 0.336 176.385 176.094 -0.076 0.000 1.097 43 V CA -0.345 61.899 62.300 -0.093 0.000 0.906 43 V CB 1.879 33.636 31.823 -0.109 0.000 1.015 43 V HN 1.061 nan 8.190 nan 0.000 0.427 44 G N 4.088 112.839 108.800 -0.082 0.000 2.662 44 G HA2 0.811 4.771 3.960 -0.000 0.000 0.302 44 G HA3 0.811 4.771 3.960 -0.000 0.000 0.302 44 G C -1.227 173.638 174.900 -0.058 0.000 1.389 44 G CA -0.769 44.303 45.100 -0.046 0.000 0.998 44 G HN 0.578 nan 8.290 nan 0.000 0.502 45 R N 0.308 120.794 120.500 -0.023 0.000 2.725 45 R HA 0.731 5.071 4.340 -0.000 0.000 0.277 45 R C -1.781 174.514 176.300 -0.009 0.000 0.987 45 R CA -0.948 55.147 56.100 -0.008 0.000 0.901 45 R CB 2.923 33.221 30.300 -0.002 0.000 1.207 45 R HN 0.423 nan 8.270 nan 0.000 0.463 46 V N 4.187 124.078 119.914 -0.039 0.000 2.638 46 V HA 0.590 4.710 4.120 -0.000 0.000 0.306 46 V C -1.370 174.621 176.094 -0.171 0.000 1.052 46 V CA -0.656 61.529 62.300 -0.191 0.000 0.885 46 V CB 1.809 33.474 31.823 -0.263 0.000 0.999 46 V HN 0.566 nan 8.190 nan 0.000 0.424 47 L N 5.678 126.776 121.223 -0.209 0.000 2.370 47 L HA 0.527 4.867 4.340 -0.000 0.000 0.266 47 L C -1.156 175.690 176.870 -0.040 0.000 1.002 47 L CA -0.991 53.770 54.840 -0.132 0.000 0.818 47 L CB 2.106 44.069 42.059 -0.161 0.000 1.325 47 L HN 0.686 nan 8.230 nan 0.000 0.418 48 Y N 1.341 121.646 120.300 0.008 0.000 2.496 48 Y HA 0.175 4.725 4.550 -0.000 0.000 0.334 48 Y C 1.071 176.894 175.900 -0.129 0.000 1.080 48 Y CA -0.053 57.978 58.100 -0.114 0.000 1.355 48 Y CB 1.500 39.819 38.460 -0.235 0.000 1.193 48 Y HN 0.713 nan 8.280 nan 0.000 0.523 49 A N 6.394 128.859 122.820 -0.592 0.000 2.024 49 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 49 A C 1.197 178.531 177.584 -0.416 0.000 1.164 49 A CA 1.081 52.855 52.037 -0.438 0.000 0.643 49 A CB -0.518 18.263 19.000 -0.364 0.000 0.806 49 A HN 0.801 nan 8.150 nan 0.000 0.451 50 M N 1.710 120.916 119.600 -0.656 0.000 2.144 50 M HA 0.303 4.783 4.480 -0.000 0.000 0.356 50 M C -2.485 173.786 176.300 -0.048 0.000 1.217 50 M CA -2.540 52.586 55.300 -0.290 0.000 1.087 50 M CB 1.404 33.870 32.600 -0.223 0.000 1.609 50 M HN -0.026 nan 8.290 nan 0.000 0.467 51 P HA 0.103 nan 4.420 nan 0.000 0.271 51 P C -1.261 176.104 177.300 0.109 0.000 1.216 51 P CA -0.262 62.860 63.100 0.036 0.000 0.776 51 P CB 0.750 32.445 31.700 -0.009 0.000 0.881 52 V N 4.721 124.738 119.914 0.172 0.000 2.417 52 V HA 0.304 4.424 4.120 -0.000 0.000 0.291 52 V C 0.973 177.177 176.094 0.182 0.000 1.024 52 V CA -0.719 61.720 62.300 0.232 0.000 0.861 52 V CB 1.351 33.415 31.823 0.401 0.000 0.985 52 V HN 0.443 nan 8.190 nan 0.000 0.436 53 R N 4.481 125.061 120.500 0.135 0.000 2.272 53 R HA 0.289 4.629 4.340 -0.000 0.000 0.334 53 R C 1.081 177.480 176.300 0.165 0.000 1.117 53 R CA -0.120 56.025 56.100 0.074 0.000 0.966 53 R CB 0.478 30.793 30.300 0.025 0.000 1.049 53 R HN 0.845 nan 8.270 nan 0.000 0.477 54 I N 0.239 120.941 120.570 0.219 0.000 3.226 54 I HA 0.170 4.340 4.170 -0.000 0.000 0.277 54 I C 0.324 176.702 176.117 0.435 0.000 1.243 54 I CA 0.077 61.595 61.300 0.364 0.000 1.459 54 I CB 0.056 38.308 38.000 0.421 0.000 1.093 54 I HN 0.367 nan 8.210 nan 0.000 0.453 55 W N 0.808 122.183 121.300 0.126 0.000 3.146 55 W HA 0.634 5.294 4.660 -0.000 0.000 0.319 55 W C -1.765 174.800 176.519 0.077 0.000 1.258 55 W CA -1.253 56.154 57.345 0.103 0.000 1.189 55 W CB 0.779 30.297 29.460 0.097 0.000 1.412 55 W HN -0.194 nan 8.180 nan 0.000 0.567 56 S N 0.989 116.835 115.700 0.244 0.000 2.552 56 S HA 0.347 4.817 4.470 -0.000 0.000 0.314 56 S C 0.912 175.612 174.600 0.168 0.000 1.099 56 S CA 0.214 58.426 58.200 0.020 0.000 1.070 56 S CB 1.529 64.764 63.200 0.058 0.000 0.998 56 S HN 0.664 nan 8.310 nan 0.000 0.474 57 S N 4.536 120.208 115.700 -0.047 0.000 2.423 57 S HA -0.021 4.449 4.470 -0.000 0.000 0.231 57 S C 1.931 176.613 174.600 0.136 0.000 1.014 57 S CA 0.751 59.056 58.200 0.176 0.000 0.965 57 S CB -0.617 62.606 63.200 0.039 0.000 0.785 57 S HN 0.950 nan 8.310 nan 0.000 0.495 58 A N 2.315 125.175 122.820 0.065 0.000 1.855 58 A HA -0.010 4.310 4.320 -0.000 0.000 0.215 58 A C 2.585 180.214 177.584 0.076 0.000 1.191 58 A CA 2.077 54.148 52.037 0.057 0.000 0.613 58 A CB -1.443 17.574 19.000 0.028 0.000 0.829 58 A HN 0.743 nan 8.150 nan 0.000 0.442 59 T N -5.146 109.461 114.554 0.089 0.000 3.044 59 T HA 0.397 4.746 4.350 -0.000 0.000 0.255 59 T C 1.540 176.310 174.700 0.116 0.000 1.073 59 T CA 1.206 63.359 62.100 0.089 0.000 1.125 59 T CB 0.179 69.094 68.868 0.079 0.000 0.908 59 T HN 1.765 nan 8.240 nan 0.000 0.480 60 G N 1.664 110.572 108.800 0.180 0.000 2.176 60 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.253 60 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.253 60 G C -0.038 174.977 174.900 0.193 0.000 0.979 60 G CA 0.036 45.259 45.100 0.206 0.000 0.641 60 G HN 0.708 nan 8.290 nan 0.000 0.530 61 N N -0.467 118.341 118.700 0.180 0.000 2.453 61 N HA 0.425 5.165 4.740 -0.000 0.000 0.253 61 N C -0.289 175.362 175.510 0.234 0.000 1.252 61 N CA 0.228 53.374 53.050 0.160 0.000 0.917 61 N CB 1.309 39.871 38.487 0.125 0.000 1.117 61 N HN 0.107 nan 8.380 nan 0.000 0.442 62 V N 0.927 120.962 119.914 0.200 0.000 2.656 62 V HA 0.524 4.644 4.120 -0.000 0.000 0.307 62 V C 0.062 176.303 176.094 0.245 0.000 1.051 62 V CA -0.895 61.565 62.300 0.268 0.000 0.893 62 V CB 1.549 33.508 31.823 0.227 0.000 0.999 62 V HN 0.795 nan 8.190 nan 0.000 0.426 63 A N 3.252 126.258 122.820 0.310 0.000 2.332 63 A HA 0.730 5.050 4.320 -0.000 0.000 0.258 63 A C 0.335 178.114 177.584 0.326 0.000 1.087 63 A CA -0.070 52.137 52.037 0.283 0.000 0.802 63 A CB 0.522 19.710 19.000 0.313 0.000 1.042 63 A HN 0.757 nan 8.150 nan 0.000 0.489 64 S N -0.566 115.261 115.700 0.211 0.000 2.568 64 S HA 0.834 5.304 4.470 -0.000 0.000 0.302 64 S C -0.924 173.782 174.600 0.177 0.000 1.082 64 S CA -0.286 57.986 58.200 0.119 0.000 1.009 64 S CB 1.047 64.231 63.200 -0.026 0.000 1.069 64 S HN 0.933 nan 8.310 nan 0.000 0.500 65 F N 0.670 120.658 119.950 0.064 0.000 2.645 65 F HA 0.862 5.389 4.527 -0.000 0.000 0.310 65 F C -1.868 173.844 175.800 -0.146 0.000 1.102 65 F CA -1.444 56.460 58.000 -0.160 0.000 0.952 65 F CB 0.824 39.644 39.000 -0.300 0.000 1.326 65 F HN 0.409 nan 8.300 nan 0.000 0.456 66 L N 1.979 123.220 121.223 0.031 0.000 2.410 66 L HA 0.861 5.201 4.340 -0.000 0.000 0.270 66 L C -1.017 175.820 176.870 -0.054 0.000 0.983 66 L CA 0.051 54.902 54.840 0.017 0.000 0.822 66 L CB 2.008 44.025 42.059 -0.070 0.000 1.285 66 L HN 1.079 nan 8.230 nan 0.000 0.409 67 T N 2.751 117.375 114.554 0.116 0.000 2.956 67 T HA 0.795 5.145 4.350 -0.000 0.000 0.312 67 T C -1.407 173.408 174.700 0.192 0.000 1.151 67 T CA -0.278 61.922 62.100 0.166 0.000 1.024 67 T CB 1.231 70.335 68.868 0.394 0.000 1.140 67 T HN 0.700 nan 8.240 nan 0.000 0.473 68 S N 2.553 118.397 115.700 0.240 0.000 2.541 68 S HA 0.927 5.397 4.470 -0.000 0.000 0.280 68 S C -1.489 173.324 174.600 0.355 0.000 1.112 68 S CA -0.681 57.583 58.200 0.105 0.000 0.925 68 S CB 0.963 64.184 63.200 0.034 0.000 1.067 68 S HN 0.707 nan 8.310 nan 0.000 0.479 69 F N -0.681 119.392 119.950 0.206 0.000 2.711 69 F HA 0.881 5.408 4.527 -0.000 0.000 0.313 69 F C -0.605 175.216 175.800 0.036 0.000 1.141 69 F CA -1.065 57.058 58.000 0.206 0.000 0.941 69 F CB 1.038 40.156 39.000 0.197 0.000 1.349 69 F HN 0.490 nan 8.300 nan 0.000 0.464 70 S N 1.118 116.975 115.700 0.263 0.000 2.541 70 S HA 0.896 5.366 4.470 -0.000 0.000 0.280 70 S C -1.299 173.363 174.600 0.102 0.000 1.112 70 S CA -0.581 57.634 58.200 0.025 0.000 0.925 70 S CB 1.916 65.106 63.200 -0.016 0.000 1.067 70 S HN 1.305 nan 8.310 nan 0.000 0.479 71 F N -0.617 119.339 119.950 0.010 0.000 2.675 71 F HA 0.899 5.426 4.527 -0.000 0.000 0.324 71 F C -0.748 175.059 175.800 0.011 0.000 1.106 71 F CA -1.042 56.939 58.000 -0.032 0.000 0.970 71 F CB 1.262 40.199 39.000 -0.106 0.000 1.385 71 F HN 0.797 nan 8.300 nan 0.000 0.489 72 E N 1.551 121.996 120.200 0.408 0.000 2.304 72 E HA 0.474 4.824 4.350 -0.000 0.000 0.277 72 E C -2.023 174.749 176.600 0.286 0.000 0.898 72 E CA -0.828 55.742 56.400 0.282 0.000 0.764 72 E CB 2.098 31.873 29.700 0.125 0.000 1.216 72 E HN 0.827 nan 8.360 nan 0.000 0.419 73 M N 3.631 123.391 119.600 0.267 0.000 2.311 73 M HA 0.412 4.892 4.480 -0.000 0.000 0.325 73 M C -0.763 175.576 176.300 0.064 0.000 1.061 73 M CA -0.648 54.737 55.300 0.141 0.000 0.957 73 M CB 2.125 34.848 32.600 0.204 0.000 1.646 73 M HN 0.258 nan 8.290 nan 0.000 0.434 74 K N 2.097 122.492 120.400 -0.008 0.000 2.443 74 K HA 0.334 4.654 4.320 -0.000 0.000 0.252 74 K C -1.334 175.251 176.600 -0.025 0.000 0.933 74 K CA -0.719 55.566 56.287 -0.004 0.000 0.792 74 K CB 1.650 34.153 32.500 0.005 0.000 1.185 74 K HN 0.533 nan 8.250 nan 0.000 0.425 75 D N 3.035 123.434 120.400 -0.002 0.000 2.378 75 D HA 0.211 4.851 4.640 -0.000 0.000 0.238 75 D C 0.324 176.634 176.300 0.016 0.000 1.180 75 D CA 0.257 54.262 54.000 0.009 0.000 0.895 75 D CB 0.603 41.415 40.800 0.021 0.000 1.192 75 D HN 0.555 nan 8.370 nan 0.000 0.438 76 I N -3.294 117.301 120.570 0.042 0.000 2.994 76 I HA 0.451 4.621 4.170 -0.000 0.000 0.306 76 I C -0.874 175.296 176.117 0.089 0.000 1.195 76 I CA -1.211 60.128 61.300 0.064 0.000 1.001 76 I CB 2.487 40.535 38.000 0.080 0.000 1.244 76 I HN 0.051 nan 8.210 nan 0.000 0.437 77 K N 2.159 122.602 120.400 0.072 0.000 2.143 77 K HA 0.368 4.688 4.320 -0.000 0.000 0.272 77 K C -0.912 175.696 176.600 0.014 0.000 1.001 77 K CA -0.297 56.005 56.287 0.024 0.000 0.915 77 K CB 1.154 33.656 32.500 0.003 0.000 1.047 77 K HN 0.735 nan 8.250 nan 0.000 0.458 78 D N 2.660 122.930 120.400 -0.217 0.000 2.538 78 D HA 0.116 4.756 4.640 -0.000 0.000 0.231 78 D C -0.922 175.215 176.300 -0.272 0.000 1.229 78 D CA -0.160 53.710 54.000 -0.217 0.000 0.828 78 D CB -0.045 40.605 40.800 -0.250 0.000 1.035 78 D HN 0.350 nan 8.370 nan 0.000 0.495 79 Y N 0.973 121.270 120.300 -0.004 0.000 2.326 79 Y HA 0.226 4.776 4.550 -0.000 0.000 0.333 79 Y C 1.036 176.938 175.900 0.003 0.000 1.240 79 Y CA -0.740 57.357 58.100 -0.005 0.000 1.365 79 Y CB 0.469 38.921 38.460 -0.013 0.000 1.289 79 Y HN -0.168 nan 8.280 nan 0.000 0.548 80 D N 2.789 123.292 120.400 0.173 0.000 2.343 80 D HA 0.160 4.800 4.640 -0.000 0.000 0.255 80 D C -2.663 173.709 176.300 0.121 0.000 1.187 80 D CA -2.199 51.874 54.000 0.123 0.000 0.875 80 D CB 0.803 41.669 40.800 0.109 0.000 1.136 80 D HN 0.125 nan 8.370 nan 0.000 0.469 81 P HA 0.220 nan 4.420 nan 0.000 0.257 81 P C -1.213 176.162 177.300 0.126 0.000 1.227 81 P CA 0.224 63.378 63.100 0.090 0.000 0.981 81 P CB 0.330 32.078 31.700 0.079 0.000 1.044 82 A N 3.009 125.890 122.820 0.100 0.000 2.599 82 A HA 0.473 4.793 4.320 -0.000 0.000 0.290 82 A C -0.213 177.490 177.584 0.198 0.000 1.101 82 A CA -0.483 51.642 52.037 0.145 0.000 0.674 82 A CB 0.914 19.936 19.000 0.036 0.000 1.277 82 A HN 0.251 nan 8.150 nan 0.000 0.419 83 D N -0.775 119.770 120.400 0.241 0.000 2.423 83 D HA 0.444 5.084 4.640 -0.000 0.000 0.208 83 D C 0.686 177.094 176.300 0.180 0.000 1.068 83 D CA 1.544 55.642 54.000 0.163 0.000 0.860 83 D CB 0.891 41.727 40.800 0.060 0.000 0.992 83 D HN 1.307 nan 8.370 nan 0.000 0.504 84 G N -0.081 108.843 108.800 0.208 0.000 2.347 84 G HA2 0.052 4.011 3.960 -0.000 0.000 0.341 84 G HA3 0.052 4.011 3.960 -0.000 0.000 0.341 84 G C -1.538 173.240 174.900 -0.203 0.000 1.287 84 G CA -1.003 44.162 45.100 0.108 0.000 0.984 84 G HN 0.035 nan 8.290 nan 0.000 0.526 85 I N 0.220 120.727 120.570 -0.105 0.000 2.689 85 I HA 0.732 4.902 4.170 -0.000 0.000 0.299 85 I C -0.282 175.853 176.117 0.030 0.000 1.059 85 I CA -1.013 60.191 61.300 -0.161 0.000 1.055 85 I CB 2.262 40.078 38.000 -0.306 0.000 1.243 85 I HN 0.653 nan 8.210 nan 0.000 0.425 86 I N 4.804 125.384 120.570 0.015 0.000 2.499 86 I HA 0.389 4.559 4.170 -0.000 0.000 0.288 86 I C -1.533 174.705 176.117 0.202 0.000 1.048 86 I CA -0.673 60.677 61.300 0.082 0.000 1.062 86 I CB 1.910 39.845 38.000 -0.108 0.000 1.238 86 I HN 0.470 nan 8.210 nan 0.000 0.426 87 F N 9.926 129.964 119.950 0.147 0.000 2.411 87 F HA 0.598 5.125 4.527 -0.000 0.000 0.355 87 F C -1.170 174.669 175.800 0.065 0.000 1.117 87 F CA -0.738 57.203 58.000 -0.099 0.000 1.139 87 F CB 0.604 39.591 39.000 -0.022 0.000 1.120 87 F HN 0.328 nan 8.300 nan 0.000 0.493 88 F N 5.512 124.904 119.950 -0.931 0.000 2.650 88 F HA 0.852 5.379 4.527 -0.000 0.000 0.320 88 F C -1.849 173.474 175.800 -0.794 0.000 1.091 88 F CA -2.294 55.290 58.000 -0.692 0.000 0.962 88 F CB 1.036 39.806 39.000 -0.384 0.000 1.363 88 F HN 0.234 nan 8.300 nan 0.000 0.482 89 I N 1.678 121.900 120.570 -0.579 0.000 2.533 89 I HA 0.813 4.983 4.170 -0.000 0.000 0.290 89 I C -0.599 175.307 176.117 -0.351 0.000 1.056 89 I CA -0.941 59.880 61.300 -0.798 0.000 1.057 89 I CB 1.617 39.128 38.000 -0.814 0.000 1.240 89 I HN 1.052 nan 8.210 nan 0.000 0.423 90 A N 6.336 128.925 122.820 -0.385 0.000 2.602 90 A HA 0.885 5.205 4.320 -0.000 0.000 0.290 90 A C -3.003 174.438 177.584 -0.239 0.000 1.114 90 A CA -1.651 50.275 52.037 -0.186 0.000 0.683 90 A CB 1.522 20.555 19.000 0.055 0.000 1.281 90 A HN 0.380 nan 8.150 nan 0.000 0.416 91 P HA 0.056 nan 4.420 nan 0.000 0.267 91 P C 0.499 177.723 177.300 -0.126 0.000 1.201 91 P CA 0.388 63.374 63.100 -0.190 0.000 0.775 91 P CB 0.381 31.967 31.700 -0.189 0.000 0.854 92 E N 1.773 121.913 120.200 -0.099 0.000 2.401 92 E HA -0.216 4.134 4.350 -0.000 0.000 0.199 92 E C 0.552 177.114 176.600 -0.064 0.000 1.023 92 E CA 0.998 57.349 56.400 -0.082 0.000 0.859 92 E CB -0.516 29.144 29.700 -0.065 0.000 0.780 92 E HN 0.452 nan 8.360 nan 0.000 0.523 93 D N 1.052 121.421 120.400 -0.051 0.000 2.340 93 D HA -0.045 4.595 4.640 -0.000 0.000 0.217 93 D C 0.327 176.612 176.300 -0.025 0.000 1.081 93 D CA -0.091 53.889 54.000 -0.033 0.000 0.842 93 D CB -0.149 40.639 40.800 -0.020 0.000 0.934 93 D HN -0.046 nan 8.370 nan 0.000 0.511 94 T N 0.706 115.242 114.554 -0.030 0.000 2.933 94 T HA 0.053 4.403 4.350 -0.000 0.000 0.306 94 T C -0.240 174.459 174.700 -0.002 0.000 1.045 94 T CA 0.350 62.448 62.100 -0.004 0.000 1.143 94 T CB 0.499 69.385 68.868 0.031 0.000 1.003 94 T HN 0.088 nan 8.240 nan 0.000 0.540 95 Q N 2.904 122.699 119.800 -0.008 0.000 2.501 95 Q HA 0.431 4.771 4.340 -0.000 0.000 0.288 95 Q C -0.234 175.736 176.000 -0.049 0.000 1.051 95 Q CA -0.826 54.964 55.803 -0.021 0.000 0.788 95 Q CB 1.780 30.505 28.738 -0.020 0.000 1.469 95 Q HN 0.715 nan 8.270 nan 0.000 0.416 96 I N 2.823 123.355 120.570 -0.063 0.000 2.683 96 I HA 0.010 4.180 4.170 -0.000 0.000 0.286 96 I C -1.861 174.207 176.117 -0.083 0.000 1.175 96 I CA -1.179 60.060 61.300 -0.101 0.000 1.429 96 I CB 0.127 38.073 38.000 -0.091 0.000 1.371 96 I HN 0.169 nan 8.210 nan 0.000 0.569 97 P HA -0.018 nan 4.420 nan 0.000 0.262 97 P C -0.489 176.780 177.300 -0.052 0.000 1.182 97 P CA -0.070 62.989 63.100 -0.069 0.000 0.761 97 P CB 0.447 32.096 31.700 -0.084 0.000 0.795 98 A N 3.882 126.682 122.820 -0.033 0.000 2.531 98 A HA 0.390 4.710 4.320 -0.000 0.000 0.236 98 A C 1.580 179.149 177.584 -0.025 0.000 1.062 98 A CA 0.545 52.567 52.037 -0.026 0.000 0.760 98 A CB -1.063 17.927 19.000 -0.016 0.000 0.995 98 A HN 0.920 nan 8.150 nan 0.000 0.501 99 G N 1.384 110.170 108.800 -0.024 0.000 2.225 99 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.267 99 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.267 99 G C 0.567 175.451 174.900 -0.025 0.000 1.024 99 G CA 0.844 45.932 45.100 -0.020 0.000 0.784 99 G HN 1.872 nan 8.290 nan 0.000 0.507 100 S N -0.490 115.187 115.700 -0.039 0.000 2.563 100 S HA 0.259 4.729 4.470 -0.000 0.000 0.294 100 S C 1.821 176.398 174.600 -0.039 0.000 1.279 100 S CA 0.282 58.453 58.200 -0.049 0.000 1.069 100 S CB -0.009 63.145 63.200 -0.076 0.000 0.828 100 S HN 1.117 nan 8.310 nan 0.000 0.497 101 I N 2.899 123.452 120.570 -0.028 0.000 3.883 101 I HA 0.398 4.568 4.170 -0.000 0.000 0.326 101 I C 1.282 177.382 176.117 -0.028 0.000 1.283 101 I CA -0.005 61.284 61.300 -0.018 0.000 1.161 101 I CB -1.074 36.930 38.000 0.006 0.000 1.012 101 I HN 0.848 nan 8.210 nan 0.000 0.421 102 G N 2.118 110.888 108.800 -0.050 0.000 2.629 102 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.313 102 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.313 102 G C 0.870 175.745 174.900 -0.042 0.000 1.217 102 G CA 0.736 45.796 45.100 -0.067 0.000 0.994 102 G HN 1.359 nan 8.290 nan 0.000 0.549 103 G N -0.766 108.011 108.800 -0.039 0.000 2.661 103 G HA2 0.093 4.053 3.960 -0.000 0.000 0.327 103 G HA3 0.093 4.053 3.960 -0.000 0.000 0.327 103 G C 1.949 176.865 174.900 0.026 0.000 1.320 103 G CA 2.431 47.519 45.100 -0.021 0.000 0.997 103 G HN 2.445 nan 8.290 nan 0.000 0.543 104 G N -0.451 108.431 108.800 0.136 0.000 2.708 104 G HA2 0.167 4.127 3.960 -0.000 0.000 0.210 104 G HA3 0.167 4.127 3.960 -0.000 0.000 0.210 104 G C 1.777 176.727 174.900 0.084 0.000 1.141 104 G CA 2.196 47.451 45.100 0.258 0.000 0.788 104 G HN 1.803 nan 8.290 nan 0.000 0.531 105 T N -1.515 113.028 114.554 -0.019 0.000 3.055 105 T HA 0.129 4.479 4.350 -0.000 0.000 0.265 105 T C 1.593 176.142 174.700 -0.252 0.000 1.111 105 T CA 0.471 62.450 62.100 -0.203 0.000 1.118 105 T CB -0.214 68.566 68.868 -0.146 0.000 0.909 105 T HN 0.436 nan 8.240 nan 0.000 0.501 106 L N 0.190 121.297 121.223 -0.194 0.000 4.367 106 L HA -0.246 4.094 4.340 -0.000 0.000 0.424 106 L C 1.484 178.145 176.870 -0.348 0.000 1.152 106 L CA 0.437 55.126 54.840 -0.252 0.000 0.974 106 L CB -2.294 39.610 42.059 -0.259 0.000 2.012 106 L HN 0.694 nan 8.230 nan 0.000 0.922 107 G N -0.977 107.636 108.800 -0.312 0.000 2.162 107 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 107 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 107 G C 0.535 175.145 174.900 -0.482 0.000 0.976 107 G CA 0.785 45.682 45.100 -0.338 0.000 0.655 107 G HN 1.038 nan 8.290 nan 0.000 0.533 108 V N -2.412 117.132 119.914 -0.617 0.000 3.604 108 V HA 0.648 4.768 4.120 -0.000 0.000 0.277 108 V C 0.927 176.656 176.094 -0.607 0.000 1.399 108 V CA 1.214 63.001 62.300 -0.855 0.000 1.034 108 V CB 0.276 31.158 31.823 -1.568 0.000 0.824 108 V HN 1.403 nan 8.190 nan 0.000 0.439 109 S N 1.024 116.496 115.700 -0.379 0.000 2.745 109 S HA 0.693 5.163 4.470 -0.000 0.000 0.306 109 S C -0.733 173.801 174.600 -0.111 0.000 1.137 109 S CA -0.094 58.010 58.200 -0.160 0.000 0.900 109 S CB 2.078 65.212 63.200 -0.110 0.000 1.176 109 S HN 0.509 nan 8.310 nan 0.000 0.520 110 D N -0.167 120.206 120.400 -0.044 0.000 2.506 110 D HA 0.352 4.991 4.640 -0.000 0.000 0.272 110 D C 1.078 177.388 176.300 0.017 0.000 1.214 110 D CA -0.469 53.522 54.000 -0.015 0.000 1.067 110 D CB -0.742 40.063 40.800 0.009 0.000 1.117 110 D HN 0.411 nan 8.370 nan 0.000 0.578 111 T N -0.786 113.800 114.554 0.054 0.000 2.803 111 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 111 T C 1.397 176.230 174.700 0.221 0.000 1.052 111 T CA 1.058 63.231 62.100 0.122 0.000 1.136 111 T CB -0.134 68.782 68.868 0.079 0.000 0.864 111 T HN 0.320 nan 8.240 nan 0.000 0.467 112 K N 0.358 120.853 120.400 0.158 0.000 2.504 112 K HA 0.133 4.453 4.320 -0.000 0.000 0.195 112 K C 1.709 178.460 176.600 0.251 0.000 1.036 112 K CA 0.696 57.104 56.287 0.202 0.000 0.984 112 K CB -0.185 32.378 32.500 0.105 0.000 0.788 112 K HN 0.516 nan 8.250 nan 0.000 0.488 113 G N 0.709 109.545 108.800 0.060 0.000 2.157 113 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.239 113 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.239 113 G C 0.194 175.042 174.900 -0.088 0.000 0.982 113 G CA 0.223 45.157 45.100 -0.277 0.000 0.650 113 G HN 0.547 nan 8.290 nan 0.000 0.527 114 A N -0.526 122.296 122.820 0.004 0.000 2.295 114 A HA 1.047 5.367 4.320 -0.000 0.000 0.318 114 A C 0.731 178.377 177.584 0.104 0.000 1.134 114 A CA 0.550 52.611 52.037 0.040 0.000 0.827 114 A CB 1.658 20.670 19.000 0.021 0.000 1.136 114 A HN 2.031 nan 8.150 nan 0.000 0.493 115 G N -0.865 108.035 108.800 0.167 0.000 2.488 115 G HA2 0.468 4.428 3.960 -0.000 0.000 0.301 115 G HA3 0.468 4.428 3.960 -0.000 0.000 0.301 115 G C -1.586 173.472 174.900 0.263 0.000 1.339 115 G CA -0.609 44.659 45.100 0.280 0.000 0.803 115 G HN 0.973 nan 8.290 nan 0.000 0.482 116 H N -0.141 119.070 119.070 0.235 0.000 2.725 116 H HA 0.613 5.169 4.556 -0.000 0.000 0.283 116 H C -0.807 174.664 175.328 0.238 0.000 1.110 116 H CA -0.871 55.243 56.048 0.109 0.000 1.289 116 H CB 0.213 30.016 29.762 0.069 0.000 1.400 116 H HN 0.593 nan 8.280 nan 0.000 0.493 117 F N 1.669 121.688 119.950 0.114 0.000 2.878 117 F HA 0.476 5.003 4.527 -0.000 0.000 0.322 117 F C -2.569 173.226 175.800 -0.007 0.000 1.154 117 F CA -1.078 56.925 58.000 0.005 0.000 0.896 117 F CB 0.483 39.497 39.000 0.022 0.000 1.313 117 F HN 0.005 nan 8.300 nan 0.000 0.451 118 V N 1.028 120.949 119.914 0.012 0.000 2.709 118 V HA 0.970 5.090 4.120 -0.000 0.000 0.308 118 V C -0.093 176.078 176.094 0.128 0.000 1.062 118 V CA 0.056 62.314 62.300 -0.070 0.000 0.901 118 V CB 1.360 33.129 31.823 -0.090 0.000 1.003 118 V HN 1.419 nan 8.190 nan 0.000 0.425 119 G N 2.408 111.302 108.800 0.157 0.000 2.623 119 G HA2 0.613 4.573 3.960 -0.000 0.000 0.290 119 G HA3 0.613 4.573 3.960 -0.000 0.000 0.290 119 G C -2.044 172.952 174.900 0.160 0.000 1.437 119 G CA -0.497 44.708 45.100 0.176 0.000 0.798 119 G HN 0.529 nan 8.290 nan 0.000 0.488 120 V N 1.224 121.255 119.914 0.196 0.000 2.378 120 V HA 0.456 4.576 4.120 -0.000 0.000 0.288 120 V C -0.104 175.917 176.094 -0.122 0.000 1.016 120 V CA -0.685 61.669 62.300 0.090 0.000 0.840 120 V CB 0.939 32.937 31.823 0.291 0.000 0.994 120 V HN 0.920 nan 8.190 nan 0.000 0.431 121 E N 4.047 124.070 120.200 -0.297 0.000 2.214 121 E HA 0.678 5.028 4.350 -0.000 0.000 0.274 121 E C -1.556 174.592 176.600 -0.753 0.000 0.977 121 E CA -0.724 55.467 56.400 -0.349 0.000 0.827 121 E CB 1.720 31.336 29.700 -0.140 0.000 1.130 121 E HN 0.421 nan 8.360 nan 0.000 0.394 122 F N 1.474 121.365 119.950 -0.097 0.000 2.451 122 F HA 0.222 4.749 4.527 -0.000 0.000 0.367 122 F C -0.309 175.482 175.800 -0.014 0.000 1.100 122 F CA -0.955 56.974 58.000 -0.118 0.000 1.171 122 F CB 1.128 39.976 39.000 -0.254 0.000 1.405 122 F HN 0.435 nan 8.300 nan 0.000 0.482 123 D N 1.772 122.144 120.400 -0.046 0.000 2.313 123 D HA 0.123 4.763 4.640 -0.000 0.000 0.239 123 D C 0.868 177.205 176.300 0.060 0.000 1.142 123 D CA 0.144 54.082 54.000 -0.103 0.000 0.847 123 D CB 1.464 41.954 40.800 -0.517 0.000 1.082 123 D HN 0.531 nan 8.370 nan 0.000 0.480 124 T N 1.263 115.933 114.554 0.194 0.000 3.214 124 T HA 0.196 4.546 4.350 -0.000 0.000 0.264 124 T C -0.145 174.723 174.700 0.279 0.000 1.012 124 T CA -0.505 61.734 62.100 0.231 0.000 0.901 124 T CB -0.425 68.584 68.868 0.236 0.000 1.070 124 T HN 0.343 nan 8.240 nan 0.000 0.561 125 Y N 0.401 120.789 120.300 0.148 0.000 2.482 125 Y HA 0.541 5.091 4.550 -0.000 0.000 0.334 125 Y C -0.973 175.036 175.900 0.181 0.000 1.091 125 Y CA -1.102 57.084 58.100 0.144 0.000 1.027 125 Y CB 2.024 40.555 38.460 0.119 0.000 1.306 125 Y HN 0.020 nan 8.280 nan 0.000 0.446 126 S N 4.681 120.028 115.700 -0.587 0.000 2.411 126 S HA 0.317 4.787 4.470 -0.000 0.000 0.304 126 S C -1.034 173.430 174.600 -0.226 0.000 1.098 126 S CA -0.451 57.584 58.200 -0.274 0.000 1.068 126 S CB -0.896 62.163 63.200 -0.236 0.000 1.032 126 S HN 0.648 nan 8.310 nan 0.000 0.511 127 N N 2.555 121.333 118.700 0.130 0.000 2.437 127 N HA 0.132 4.872 4.740 -0.000 0.000 0.243 127 N C 1.173 176.699 175.510 0.026 0.000 1.041 127 N CA -0.261 52.890 53.050 0.169 0.000 0.940 127 N CB 1.381 40.018 38.487 0.249 0.000 1.133 127 N HN 0.593 nan 8.380 nan 0.000 0.506 128 S N 1.832 117.517 115.700 -0.024 0.000 2.419 128 S HA -0.210 4.260 4.470 -0.000 0.000 0.233 128 S C 1.530 176.077 174.600 -0.088 0.000 1.016 128 S CA 0.748 58.922 58.200 -0.044 0.000 0.974 128 S CB -0.184 62.993 63.200 -0.038 0.000 0.786 128 S HN 0.694 nan 8.310 nan 0.000 0.492 129 E N 0.492 120.563 120.200 -0.215 0.000 2.338 129 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 129 E C 0.233 176.643 176.600 -0.317 0.000 1.007 129 E CA 0.881 57.080 56.400 -0.334 0.000 0.849 129 E CB -0.486 28.897 29.700 -0.529 0.000 0.774 129 E HN 0.766 nan 8.360 nan 0.000 0.506 130 Y N 0.850 121.183 120.300 0.054 0.000 2.660 130 Y HA 0.313 4.863 4.550 -0.000 0.000 0.254 130 Y C 0.071 175.995 175.900 0.039 0.000 1.176 130 Y CA -1.327 56.804 58.100 0.053 0.000 1.195 130 Y CB -0.201 38.304 38.460 0.075 0.000 1.190 130 Y HN -0.092 nan 8.280 nan 0.000 0.535 131 N N 1.215 119.980 118.700 0.108 0.000 2.721 131 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 131 N C -0.897 174.634 175.510 0.035 0.000 1.072 131 N CA 1.053 54.136 53.050 0.054 0.000 0.710 131 N CB -0.685 37.831 38.487 0.049 0.000 0.993 131 N HN 0.402 nan 8.380 nan 0.000 0.547 132 D N 0.620 121.050 120.400 0.051 0.000 2.382 132 D HA 0.217 4.857 4.640 -0.000 0.000 0.240 132 D C -1.672 174.542 176.300 -0.143 0.000 1.146 132 D CA -0.603 53.382 54.000 -0.025 0.000 0.897 132 D CB 0.482 41.341 40.800 0.098 0.000 1.197 132 D HN 0.117 nan 8.370 nan 0.000 0.432 133 P HA 0.102 nan 4.420 nan 0.000 0.273 133 P C -1.785 175.429 177.300 -0.142 0.000 1.250 133 P CA -0.824 62.130 63.100 -0.244 0.000 0.793 133 P CB 0.216 31.706 31.700 -0.350 0.000 1.011 134 P HA -0.064 nan 4.420 nan 0.000 0.226 134 P C 0.292 177.585 177.300 -0.012 0.000 1.153 134 P CA 1.324 64.397 63.100 -0.046 0.000 0.777 134 P CB 0.037 31.718 31.700 -0.033 0.000 0.794 135 T N -3.444 111.132 114.554 0.036 0.000 2.910 135 T HA 0.351 4.701 4.350 -0.000 0.000 0.287 135 T C -0.280 174.576 174.700 0.261 0.000 1.050 135 T CA -0.842 61.317 62.100 0.097 0.000 1.011 135 T CB 1.083 69.998 68.868 0.080 0.000 1.195 135 T HN -0.282 nan 8.240 nan 0.000 0.540 136 D N 2.025 122.565 120.400 0.235 0.000 2.443 136 D HA 0.244 4.883 4.640 -0.000 0.000 0.234 136 D C 0.398 176.989 176.300 0.484 0.000 1.172 136 D CA 0.961 55.150 54.000 0.314 0.000 0.878 136 D CB 0.085 40.983 40.800 0.163 0.000 1.204 136 D HN 0.847 nan 8.370 nan 0.000 0.453 137 H N -2.994 116.305 119.070 0.382 0.000 2.967 137 H HA 0.474 5.030 4.556 -0.000 0.000 0.318 137 H C -1.570 173.923 175.328 0.274 0.000 1.375 137 H CA -0.949 55.308 56.048 0.348 0.000 1.132 137 H CB -0.020 29.854 29.762 0.186 0.000 1.848 137 H HN 0.097 nan 8.280 nan 0.000 0.524 138 V N 0.472 120.488 119.914 0.170 0.000 2.513 138 V HA 0.699 4.819 4.120 -0.000 0.000 0.299 138 V C 0.572 176.651 176.094 -0.025 0.000 1.035 138 V CA 0.091 62.290 62.300 -0.168 0.000 0.889 138 V CB 1.428 33.098 31.823 -0.255 0.000 0.988 138 V HN 1.041 nan 8.190 nan 0.000 0.440 139 G N 3.843 112.579 108.800 -0.107 0.000 2.612 139 G HA2 0.694 4.654 3.960 -0.000 0.000 0.298 139 G HA3 0.694 4.654 3.960 -0.000 0.000 0.298 139 G C -1.378 173.512 174.900 -0.017 0.000 1.336 139 G CA -0.615 44.498 45.100 0.022 0.000 0.953 139 G HN 0.408 nan 8.290 nan 0.000 0.482 140 I N 1.883 122.469 120.570 0.027 0.000 2.312 140 I HA 0.315 4.485 4.170 -0.000 0.000 0.290 140 I C -0.949 175.186 176.117 0.029 0.000 1.008 140 I CA -0.816 60.506 61.300 0.038 0.000 1.226 140 I CB 1.301 39.329 38.000 0.047 0.000 1.371 140 I HN 0.281 nan 8.210 nan 0.000 0.468 141 D N 6.095 126.516 120.400 0.034 0.000 2.278 141 D HA 0.425 5.065 4.640 -0.000 0.000 0.245 141 D C -0.400 175.805 176.300 -0.158 0.000 1.052 141 D CA -0.208 53.789 54.000 -0.006 0.000 0.834 141 D CB 2.822 43.708 40.800 0.143 0.000 1.194 141 D HN 0.067 nan 8.370 nan 0.000 0.481 142 V N 3.929 123.701 119.914 -0.238 0.000 2.340 142 V HA 0.201 4.321 4.120 -0.000 0.000 0.277 142 V C 0.118 175.949 176.094 -0.439 0.000 1.017 142 V CA -0.803 61.306 62.300 -0.319 0.000 0.820 142 V CB 0.669 32.395 31.823 -0.162 0.000 1.028 142 V HN 0.545 nan 8.190 nan 0.000 0.436 143 N N 1.681 119.884 118.700 -0.829 0.000 2.753 143 N HA -0.180 4.560 4.740 -0.000 0.000 0.251 143 N C 0.021 175.277 175.510 -0.424 0.000 1.097 143 N CA 1.630 54.272 53.050 -0.679 0.000 0.786 143 N CB -0.739 37.573 38.487 -0.291 0.000 1.137 143 N HN 0.801 nan 8.380 nan 0.000 0.566 144 S N -1.468 113.986 115.700 -0.411 0.000 2.558 144 S HA 0.438 4.908 4.470 -0.000 0.000 0.277 144 S C 0.572 175.208 174.600 0.060 0.000 1.143 144 S CA -0.191 57.974 58.200 -0.059 0.000 0.865 144 S CB 1.251 64.413 63.200 -0.064 0.000 1.102 144 S HN 0.235 nan 8.310 nan 0.000 0.454 145 V N 0.159 120.087 119.914 0.023 0.000 3.623 145 V HA 0.344 4.464 4.120 -0.000 0.000 0.271 145 V C 0.642 176.742 176.094 0.010 0.000 1.248 145 V CA 0.671 62.958 62.300 -0.022 0.000 1.156 145 V CB -0.448 31.226 31.823 -0.248 0.000 0.870 145 V HN 0.763 nan 8.190 nan 0.000 0.453 146 D N 2.194 122.610 120.400 0.026 0.000 2.517 146 D HA 0.170 4.810 4.640 -0.000 0.000 0.220 146 D C 0.254 176.584 176.300 0.051 0.000 1.158 146 D CA 0.255 54.307 54.000 0.086 0.000 0.992 146 D CB 0.328 41.183 40.800 0.092 0.000 1.058 146 D HN 0.409 nan 8.370 nan 0.000 0.516 147 S N 1.451 117.192 115.700 0.068 0.000 2.571 147 S HA -0.060 4.410 4.470 -0.000 0.000 0.298 147 S C 1.821 176.438 174.600 0.027 0.000 1.280 147 S CA -0.565 57.666 58.200 0.052 0.000 1.052 147 S CB 1.456 64.709 63.200 0.088 0.000 0.799 147 S HN 0.346 nan 8.310 nan 0.000 0.501 148 V N 2.809 122.730 119.914 0.012 0.000 2.809 148 V HA 0.047 4.167 4.120 -0.000 0.000 0.256 148 V C 0.947 177.050 176.094 0.015 0.000 1.080 148 V CA 1.474 63.777 62.300 0.004 0.000 1.102 148 V CB -0.566 31.253 31.823 -0.007 0.000 0.705 148 V HN 0.788 nan 8.190 nan 0.000 0.475 149 K N -0.406 120.011 120.400 0.027 0.000 2.598 149 K HA 0.441 4.761 4.320 -0.000 0.000 0.271 149 K C -1.044 175.586 176.600 0.051 0.000 0.947 149 K CA -0.130 56.176 56.287 0.033 0.000 0.854 149 K CB 2.209 34.727 32.500 0.031 0.000 1.401 149 K HN 0.170 nan 8.250 nan 0.000 0.415 150 T N -1.349 113.237 114.554 0.055 0.000 2.841 150 T HA 0.684 5.034 4.350 -0.000 0.000 0.296 150 T C -1.517 173.238 174.700 0.092 0.000 1.166 150 T CA -0.762 61.395 62.100 0.094 0.000 1.007 150 T CB 1.735 70.658 68.868 0.092 0.000 1.253 150 T HN 0.359 nan 8.240 nan 0.000 0.511 151 V N 1.484 121.483 119.914 0.142 0.000 2.808 151 V HA 0.648 4.768 4.120 -0.000 0.000 0.308 151 V C -2.930 173.302 176.094 0.230 0.000 1.099 151 V CA -2.353 60.035 62.300 0.146 0.000 0.920 151 V CB 2.271 34.169 31.823 0.125 0.000 1.014 151 V HN 0.887 nan 8.190 nan 0.000 0.425 152 P HA 0.201 nan 4.420 nan 0.000 0.265 152 P C -1.662 175.855 177.300 0.362 0.000 1.193 152 P CA 0.589 63.837 63.100 0.246 0.000 0.765 152 P CB 0.187 31.979 31.700 0.153 0.000 0.823 153 W N 3.562 124.954 121.300 0.154 0.000 3.363 153 W HA 0.430 5.090 4.660 -0.000 0.000 0.306 153 W C -1.902 174.707 176.519 0.150 0.000 1.253 153 W CA -0.518 56.921 57.345 0.155 0.000 1.195 153 W CB 1.327 30.904 29.460 0.195 0.000 1.366 153 W HN 0.133 nan 8.180 nan 0.000 0.551 154 N N 2.519 120.762 118.700 -0.761 0.000 2.372 154 N HA 0.414 5.154 4.740 -0.000 0.000 0.285 154 N C -1.501 173.273 175.510 -1.226 0.000 1.008 154 N CA -0.268 52.362 53.050 -0.699 0.000 0.880 154 N CB 2.070 40.348 38.487 -0.349 0.000 1.239 154 N HN 0.292 nan 8.380 nan 0.000 0.484 155 S N 3.200 118.388 115.700 -0.852 0.000 2.399 155 S HA 0.327 4.797 4.470 -0.000 0.000 0.301 155 S C -0.571 173.882 174.600 -0.245 0.000 1.093 155 S CA -0.636 57.197 58.200 -0.612 0.000 1.077 155 S CB -0.267 62.851 63.200 -0.136 0.000 0.980 155 S HN 0.342 nan 8.310 nan 0.000 0.494 156 V N 5.398 125.197 119.914 -0.192 0.000 2.461 156 V HA 0.277 4.397 4.120 -0.000 0.000 0.275 156 V C 0.851 176.936 176.094 -0.017 0.000 1.047 156 V CA -0.562 61.685 62.300 -0.088 0.000 0.955 156 V CB 1.287 33.064 31.823 -0.077 0.000 0.988 156 V HN 0.908 nan 8.190 nan 0.000 0.471 157 S N 4.303 120.000 115.700 -0.005 0.000 2.544 157 S HA 0.370 4.840 4.470 -0.000 0.000 0.290 157 S C 1.378 175.989 174.600 0.018 0.000 1.276 157 S CA 0.709 58.919 58.200 0.016 0.000 1.075 157 S CB -0.128 63.078 63.200 0.011 0.000 0.849 157 S HN 1.825 nan 8.310 nan 0.000 0.494 158 G N 2.956 111.775 108.800 0.032 0.000 2.179 158 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.260 158 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.260 158 G C 0.271 175.187 174.900 0.027 0.000 0.977 158 G CA 0.158 45.274 45.100 0.028 0.000 0.641 158 G HN 1.445 nan 8.290 nan 0.000 0.533 159 A N -0.125 122.712 122.820 0.028 0.000 2.340 159 A HA 0.710 5.029 4.320 -0.000 0.000 0.268 159 A C 0.449 178.037 177.584 0.006 0.000 1.100 159 A CA 0.163 52.209 52.037 0.014 0.000 0.803 159 A CB 1.186 20.189 19.000 0.005 0.000 1.043 159 A HN 1.104 nan 8.150 nan 0.000 0.488 160 V N 3.187 123.085 119.914 -0.026 0.000 2.406 160 V HA 0.315 4.435 4.120 -0.000 0.000 0.272 160 V C -0.021 175.980 176.094 -0.156 0.000 1.043 160 V CA -0.268 61.987 62.300 -0.075 0.000 0.915 160 V CB 1.063 32.857 31.823 -0.049 0.000 0.988 160 V HN 0.590 nan 8.190 nan 0.000 0.466 161 V N 5.773 125.463 119.914 -0.372 0.000 2.435 161 V HA 0.467 4.587 4.120 -0.000 0.000 0.290 161 V C -0.003 175.756 176.094 -0.558 0.000 1.030 161 V CA -0.956 61.034 62.300 -0.517 0.000 0.881 161 V CB 1.698 32.951 31.823 -0.950 0.000 0.983 161 V HN 0.814 nan 8.190 nan 0.000 0.445 162 K N 3.350 123.545 120.400 -0.342 0.000 2.244 162 K HA 0.780 5.100 4.320 -0.000 0.000 0.260 162 K C -1.314 175.087 176.600 -0.333 0.000 0.951 162 K CA -0.604 55.510 56.287 -0.289 0.000 0.826 162 K CB 2.303 34.709 32.500 -0.157 0.000 1.108 162 K HN 0.446 nan 8.250 nan 0.000 0.433 163 V N 1.806 121.424 119.914 -0.494 0.000 2.680 163 V HA 0.447 4.567 4.120 -0.000 0.000 0.309 163 V C -0.493 175.308 176.094 -0.489 0.000 1.052 163 V CA -0.735 61.228 62.300 -0.561 0.000 0.908 163 V CB 2.219 33.439 31.823 -1.006 0.000 1.001 163 V HN 0.781 nan 8.190 nan 0.000 0.431 164 T N 3.148 117.556 114.554 -0.244 0.000 2.879 164 T HA 0.631 4.981 4.350 -0.000 0.000 0.290 164 T C -0.826 173.867 174.700 -0.010 0.000 0.993 164 T CA -0.382 61.649 62.100 -0.116 0.000 0.975 164 T CB 1.631 70.462 68.868 -0.061 0.000 0.981 164 T HN 0.376 nan 8.240 nan 0.000 0.439 165 V N 4.835 124.796 119.914 0.079 0.000 2.540 165 V HA 0.590 4.710 4.120 -0.000 0.000 0.302 165 V C -0.540 175.667 176.094 0.187 0.000 1.035 165 V CA -0.798 61.625 62.300 0.206 0.000 0.873 165 V CB 1.793 33.870 31.823 0.423 0.000 0.992 165 V HN 0.806 nan 8.190 nan 0.000 0.428 166 I N 4.685 125.303 120.570 0.080 0.000 2.418 166 I HA 0.406 4.576 4.170 -0.000 0.000 0.287 166 I C -1.477 174.540 176.117 -0.167 0.000 1.008 166 I CA -0.749 60.520 61.300 -0.052 0.000 1.104 166 I CB 1.899 39.864 38.000 -0.058 0.000 1.264 166 I HN 0.616 nan 8.210 nan 0.000 0.438 167 Y N 5.615 125.540 120.300 -0.626 0.000 2.334 167 Y HA 0.358 4.908 4.550 -0.000 0.000 0.336 167 Y C -0.603 175.073 175.900 -0.373 0.000 0.960 167 Y CA -1.023 56.691 58.100 -0.643 0.000 1.164 167 Y CB 1.193 38.878 38.460 -1.291 0.000 1.155 167 Y HN 0.516 nan 8.280 nan 0.000 0.478 168 D N 3.269 123.197 120.400 -0.785 0.000 2.396 168 D HA 0.151 4.791 4.640 -0.000 0.000 0.225 168 D C 0.919 176.773 176.300 -0.743 0.000 1.121 168 D CA 0.172 53.837 54.000 -0.557 0.000 0.853 168 D CB 1.161 41.761 40.800 -0.334 0.000 1.043 168 D HN 0.572 nan 8.370 nan 0.000 0.500 169 S N 2.161 117.556 115.700 -0.508 0.000 2.383 169 S HA -0.241 4.229 4.470 -0.000 0.000 0.229 169 S C 1.988 176.477 174.600 -0.185 0.000 1.030 169 S CA 1.287 59.313 58.200 -0.291 0.000 1.002 169 S CB -0.380 62.818 63.200 -0.004 0.000 0.829 169 S HN 0.375 nan 8.310 nan 0.000 0.467 170 S N 1.983 117.589 115.700 -0.156 0.000 2.348 170 S HA -0.135 4.334 4.470 -0.000 0.000 0.221 170 S C 2.122 176.657 174.600 -0.110 0.000 1.033 170 S CA 2.137 60.276 58.200 -0.101 0.000 1.010 170 S CB -1.160 61.991 63.200 -0.082 0.000 0.891 170 S HN 0.910 nan 8.310 nan 0.000 0.442 171 T N -1.661 112.803 114.554 -0.150 0.000 3.100 171 T HA 0.283 4.633 4.350 -0.000 0.000 0.253 171 T C 0.583 175.203 174.700 -0.134 0.000 1.118 171 T CA 0.407 62.434 62.100 -0.122 0.000 1.058 171 T CB -0.439 68.360 68.868 -0.115 0.000 0.953 171 T HN 0.554 nan 8.240 nan 0.000 0.515 172 K N 0.965 121.229 120.400 -0.227 0.000 3.160 172 K HA -0.124 4.196 4.320 -0.000 0.000 0.280 172 K C -0.679 175.855 176.600 -0.110 0.000 1.154 172 K CA 0.752 56.937 56.287 -0.170 0.000 0.822 172 K CB -2.467 30.043 32.500 0.017 0.000 1.239 172 K HN 0.476 nan 8.250 nan 0.000 0.489 173 T N 1.359 115.764 114.554 -0.250 0.000 2.771 173 T HA 0.380 4.730 4.350 -0.000 0.000 0.291 173 T C -0.225 174.447 174.700 -0.047 0.000 0.954 173 T CA -0.644 61.394 62.100 -0.103 0.000 1.045 173 T CB 1.144 69.948 68.868 -0.106 0.000 0.917 173 T HN 0.169 nan 8.240 nan 0.000 0.484 174 L N 3.811 125.121 121.223 0.145 0.000 2.262 174 L HA 0.607 4.947 4.340 -0.000 0.000 0.288 174 L C -0.041 176.903 176.870 0.124 0.000 1.035 174 L CA 0.030 55.009 54.840 0.232 0.000 0.820 174 L CB 1.173 43.401 42.059 0.281 0.000 1.204 174 L HN 0.574 nan 8.230 nan 0.000 0.424 175 S N 4.053 119.805 115.700 0.087 0.000 2.454 175 S HA 0.843 5.313 4.470 -0.000 0.000 0.306 175 S C -1.014 173.645 174.600 0.098 0.000 1.100 175 S CA -0.530 57.710 58.200 0.066 0.000 1.087 175 S CB 1.144 64.355 63.200 0.019 0.000 1.019 175 S HN 0.424 nan 8.310 nan 0.000 0.480 176 V N 3.390 123.360 119.914 0.095 0.000 2.588 176 V HA 0.843 4.962 4.120 -0.000 0.000 0.304 176 V C -0.088 176.046 176.094 0.067 0.000 1.042 176 V CA -0.806 61.558 62.300 0.107 0.000 0.877 176 V CB 1.422 33.327 31.823 0.137 0.000 0.996 176 V HN 1.015 nan 8.190 nan 0.000 0.425 177 A N 4.325 127.172 122.820 0.045 0.000 2.319 177 A HA 0.850 5.170 4.320 -0.000 0.000 0.310 177 A C -0.907 176.681 177.584 0.007 0.000 1.152 177 A CA -0.527 51.525 52.037 0.025 0.000 0.783 177 A CB 1.450 20.455 19.000 0.008 0.000 1.184 177 A HN 0.704 nan 8.150 nan 0.000 0.474 178 V N 2.568 122.498 119.914 0.027 0.000 2.357 178 V HA 0.412 4.532 4.120 -0.000 0.000 0.284 178 V C 0.119 176.248 176.094 0.059 0.000 1.018 178 V CA -0.338 61.969 62.300 0.012 0.000 0.841 178 V CB 1.591 33.401 31.823 -0.023 0.000 0.991 178 V HN 0.855 nan 8.190 nan 0.000 0.437 179 T N 5.419 119.981 114.554 0.013 0.000 2.762 179 T HA 0.290 4.640 4.350 -0.000 0.000 0.303 179 T C 0.441 175.185 174.700 0.073 0.000 0.977 179 T CA -0.354 61.768 62.100 0.036 0.000 0.961 179 T CB -0.129 68.730 68.868 -0.015 0.000 0.944 179 T HN 0.611 nan 8.240 nan 0.000 0.481 180 N N 2.296 121.086 118.700 0.150 0.000 2.263 180 N HA 0.011 4.751 4.740 -0.000 0.000 0.239 180 N C 1.149 176.698 175.510 0.063 0.000 1.317 180 N CA -0.310 52.837 53.050 0.162 0.000 0.909 180 N CB 0.578 39.167 38.487 0.170 0.000 1.171 180 N HN 0.527 nan 8.380 nan 0.000 0.492 181 D N -0.173 120.250 120.400 0.038 0.000 2.123 181 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 181 D C 1.388 177.694 176.300 0.009 0.000 0.976 181 D CA 1.060 55.066 54.000 0.010 0.000 0.831 181 D CB -0.137 40.660 40.800 -0.005 0.000 0.974 181 D HN 0.673 nan 8.370 nan 0.000 0.469 182 N N -1.427 117.280 118.700 0.012 0.000 2.550 182 N HA -0.018 4.722 4.740 -0.000 0.000 0.186 182 N C 1.325 176.846 175.510 0.018 0.000 1.110 182 N CA 0.769 53.826 53.050 0.012 0.000 0.912 182 N CB 0.317 38.809 38.487 0.009 0.000 0.968 182 N HN 0.221 nan 8.380 nan 0.000 0.448 183 G N 0.160 108.975 108.800 0.025 0.000 2.213 183 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.226 183 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.226 183 G C -0.544 174.378 174.900 0.036 0.000 0.992 183 G CA 0.080 45.195 45.100 0.025 0.000 0.632 183 G HN 0.412 nan 8.290 nan 0.000 0.511 184 D N 1.026 121.456 120.400 0.050 0.000 2.362 184 D HA 0.550 5.190 4.640 -0.000 0.000 0.242 184 D C 1.233 177.585 176.300 0.087 0.000 1.132 184 D CA 0.323 54.361 54.000 0.064 0.000 0.907 184 D CB 1.028 41.871 40.800 0.072 0.000 1.195 184 D HN 0.723 nan 8.370 nan 0.000 0.429 185 I N -2.313 118.307 120.570 0.083 0.000 2.648 185 I HA 0.567 4.737 4.170 -0.000 0.000 0.304 185 I C -0.376 175.813 176.117 0.119 0.000 1.009 185 I CA -0.662 60.693 61.300 0.092 0.000 1.114 185 I CB 2.076 40.110 38.000 0.058 0.000 1.293 185 I HN -0.035 nan 8.210 nan 0.000 0.449 186 T N 2.507 117.144 114.554 0.138 0.000 2.881 186 T HA 0.600 4.950 4.350 -0.000 0.000 0.290 186 T C -0.216 174.542 174.700 0.096 0.000 1.000 186 T CA -0.612 61.579 62.100 0.152 0.000 0.978 186 T CB 1.771 70.795 68.868 0.260 0.000 0.997 186 T HN 0.918 nan 8.240 nan 0.000 0.443 187 T N 0.494 115.097 114.554 0.082 0.000 2.916 187 T HA 0.864 5.214 4.350 -0.000 0.000 0.292 187 T C -0.792 173.944 174.700 0.060 0.000 1.055 187 T CA -0.905 61.232 62.100 0.061 0.000 1.009 187 T CB 1.728 70.625 68.868 0.049 0.000 1.118 187 T HN 0.679 nan 8.240 nan 0.000 0.497 188 I N 0.638 121.240 120.570 0.053 0.000 2.743 188 I HA 0.674 4.844 4.170 -0.000 0.000 0.292 188 I C -1.690 174.459 176.117 0.054 0.000 1.343 188 I CA -0.832 60.498 61.300 0.051 0.000 1.038 188 I CB 1.682 39.710 38.000 0.046 0.000 1.311 188 I HN 1.195 nan 8.210 nan 0.000 0.426 189 A N 5.380 128.229 122.820 0.048 0.000 2.475 189 A HA 0.873 5.193 4.320 -0.000 0.000 0.301 189 A C -1.477 176.134 177.584 0.046 0.000 1.059 189 A CA -0.446 51.620 52.037 0.049 0.000 0.710 189 A CB 2.094 21.112 19.000 0.031 0.000 1.288 189 A HN 0.601 nan 8.150 nan 0.000 0.408 190 Q N 0.621 120.455 119.800 0.056 0.000 2.320 190 Q HA 0.511 4.851 4.340 -0.000 0.000 0.272 190 Q C -1.940 174.096 176.000 0.061 0.000 1.023 190 Q CA -0.420 55.413 55.803 0.050 0.000 0.855 190 Q CB 2.053 30.822 28.738 0.051 0.000 1.367 190 Q HN 0.751 nan 8.270 nan 0.000 0.406 191 V N 3.785 123.723 119.914 0.041 0.000 2.470 191 V HA 0.433 4.553 4.120 -0.000 0.000 0.276 191 V C -0.507 175.628 176.094 0.067 0.000 1.040 191 V CA -0.091 62.237 62.300 0.046 0.000 1.008 191 V CB 0.958 32.791 31.823 0.016 0.000 0.990 191 V HN 0.605 nan 8.190 nan 0.000 0.477 192 V N 4.329 124.321 119.914 0.130 0.000 2.488 192 V HA 0.299 4.419 4.120 -0.000 0.000 0.293 192 V C -0.301 175.880 176.094 0.145 0.000 1.027 192 V CA -0.759 61.605 62.300 0.107 0.000 0.862 192 V CB 1.902 33.782 31.823 0.094 0.000 1.008 192 V HN 0.821 nan 8.190 nan 0.000 0.428 193 D N 4.462 124.898 120.400 0.059 0.000 2.435 193 D HA 0.234 4.874 4.640 -0.000 0.000 0.230 193 D C 1.163 177.452 176.300 -0.019 0.000 1.215 193 D CA 0.027 54.050 54.000 0.038 0.000 0.947 193 D CB 0.916 41.700 40.800 -0.027 0.000 1.048 193 D HN 0.491 nan 8.370 nan 0.000 0.512 194 L N 2.918 124.141 121.223 -0.000 0.000 2.127 194 L HA -0.158 4.182 4.340 -0.000 0.000 0.211 194 L C 2.403 179.187 176.870 -0.143 0.000 1.089 194 L CA 0.915 55.714 54.840 -0.068 0.000 0.757 194 L CB -0.271 41.726 42.059 -0.103 0.000 0.899 194 L HN 0.342 nan 8.230 nan 0.000 0.434 195 K N 0.560 120.776 120.400 -0.306 0.000 2.209 195 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 195 K C 1.947 178.133 176.600 -0.690 0.000 1.048 195 K CA 1.231 56.975 56.287 -0.905 0.000 0.940 195 K CB 0.049 32.057 32.500 -0.820 0.000 0.729 195 K HN 0.294 nan 8.250 nan 0.000 0.451 196 A N 0.339 122.965 122.820 -0.324 0.000 2.095 196 A HA 0.050 4.370 4.320 -0.000 0.000 0.212 196 A C 1.524 179.054 177.584 -0.090 0.000 1.162 196 A CA 0.488 52.406 52.037 -0.198 0.000 0.753 196 A CB 0.144 19.062 19.000 -0.136 0.000 0.840 196 A HN 0.087 nan 8.150 nan 0.000 0.468 197 K N -0.935 119.432 120.400 -0.055 0.000 2.348 197 K HA 0.407 4.727 4.320 -0.000 0.000 0.194 197 K C 0.002 176.696 176.600 0.156 0.000 1.052 197 K CA 0.326 56.625 56.287 0.020 0.000 1.004 197 K CB 0.276 32.763 32.500 -0.021 0.000 0.873 197 K HN 0.395 nan 8.250 nan 0.000 0.523 198 L N 1.931 123.239 121.223 0.141 0.000 2.333 198 L HA 0.401 4.741 4.340 -0.000 0.000 0.263 198 L C -2.382 174.729 176.870 0.403 0.000 1.014 198 L CA -2.281 52.675 54.840 0.195 0.000 0.820 198 L CB 2.490 44.587 42.059 0.064 0.000 1.352 198 L HN -0.145 nan 8.230 nan 0.000 0.421 199 P HA 0.107 nan 4.420 nan 0.000 0.275 199 P C -0.187 177.206 177.300 0.155 0.000 1.266 199 P CA -0.246 63.025 63.100 0.286 0.000 0.793 199 P CB 0.828 32.575 31.700 0.078 0.000 1.074 200 E N -0.175 119.757 120.200 -0.445 0.000 2.085 200 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 200 E C 0.457 176.851 176.600 -0.343 0.000 0.994 200 E CA 1.196 57.012 56.400 -0.974 0.000 0.801 200 E CB -0.070 29.026 29.700 -1.006 0.000 0.743 200 E HN 0.373 nan 8.360 nan 0.000 0.453 201 R N 0.910 121.296 120.500 -0.190 0.000 2.393 201 R HA 0.414 4.754 4.340 -0.000 0.000 0.310 201 R C -0.321 175.943 176.300 -0.059 0.000 0.968 201 R CA -0.407 55.643 56.100 -0.084 0.000 0.867 201 R CB 1.983 32.236 30.300 -0.078 0.000 1.124 201 R HN -0.048 nan 8.270 nan 0.000 0.450 202 V N -1.410 118.485 119.914 -0.032 0.000 3.165 202 V HA 0.638 4.758 4.120 -0.000 0.000 0.309 202 V C -0.921 175.121 176.094 -0.086 0.000 1.267 202 V CA -1.215 61.020 62.300 -0.109 0.000 1.067 202 V CB 2.534 34.232 31.823 -0.207 0.000 1.082 202 V HN 0.635 nan 8.190 nan 0.000 0.451 203 K N 0.539 120.812 120.400 -0.212 0.000 2.375 203 K HA 0.713 5.033 4.320 -0.000 0.000 0.249 203 K C -1.916 174.447 176.600 -0.396 0.000 0.942 203 K CA -0.350 55.846 56.287 -0.152 0.000 0.806 203 K CB 2.339 34.743 32.500 -0.160 0.000 1.227 203 K HN 0.575 nan 8.250 nan 0.000 0.430 204 F N 0.078 119.859 119.950 -0.280 0.000 2.470 204 F HA 0.702 5.229 4.527 -0.000 0.000 0.329 204 F C 0.892 176.427 175.800 -0.442 0.000 1.072 204 F CA -0.064 57.693 58.000 -0.406 0.000 0.989 204 F CB 2.233 41.180 39.000 -0.087 0.000 1.193 204 F HN 0.693 nan 8.300 nan 0.000 0.481 205 G N 0.572 108.901 108.800 -0.785 0.000 2.340 205 G HA2 0.506 4.466 3.960 -0.000 0.000 0.299 205 G HA3 0.506 4.466 3.960 -0.000 0.000 0.299 205 G C -2.287 171.978 174.900 -1.058 0.000 1.291 205 G CA -0.831 43.748 45.100 -0.869 0.000 0.841 205 G HN 0.290 nan 8.290 nan 0.000 0.500 206 F N 0.032 119.849 119.950 -0.222 0.000 2.563 206 F HA 0.840 5.367 4.527 -0.000 0.000 0.316 206 F C 0.476 176.277 175.800 0.002 0.000 1.076 206 F CA -0.779 57.162 58.000 -0.099 0.000 0.921 206 F CB 2.720 41.523 39.000 -0.328 0.000 1.209 206 F HN 0.547 nan 8.300 nan 0.000 0.462 207 S N 1.180 116.923 115.700 0.070 0.000 2.546 207 S HA 0.943 5.413 4.470 -0.000 0.000 0.274 207 S C -1.345 173.120 174.600 -0.225 0.000 1.121 207 S CA -0.281 57.827 58.200 -0.153 0.000 0.887 207 S CB 1.536 64.463 63.200 -0.455 0.000 1.094 207 S HN 1.058 nan 8.310 nan 0.000 0.474 208 A N 1.830 124.486 122.820 -0.274 0.000 2.594 208 A HA 0.970 5.290 4.320 -0.000 0.000 0.291 208 A C -0.619 176.766 177.584 -0.332 0.000 1.105 208 A CA -0.346 51.431 52.037 -0.432 0.000 0.694 208 A CB 1.449 20.049 19.000 -0.666 0.000 1.291 208 A HN 1.754 nan 8.150 nan 0.000 0.410 209 S N -1.068 114.434 115.700 -0.330 0.000 2.615 209 S HA 0.924 5.394 4.470 -0.000 0.000 0.269 209 S C -0.245 174.327 174.600 -0.046 0.000 1.161 209 S CA -0.152 57.954 58.200 -0.156 0.000 0.817 209 S CB 1.146 64.257 63.200 -0.148 0.000 1.131 209 S HN 2.346 nan 8.310 nan 0.000 0.467 210 G N -0.056 108.723 108.800 -0.034 0.000 2.727 210 G HA2 0.773 4.733 3.960 -0.000 0.000 0.289 210 G HA3 0.773 4.733 3.960 -0.000 0.000 0.289 210 G C -0.612 174.253 174.900 -0.058 0.000 1.418 210 G CA -0.141 44.945 45.100 -0.023 0.000 0.818 210 G HN 1.540 nan 8.290 nan 0.000 0.486 211 S N -1.321 114.337 115.700 -0.071 0.000 2.998 211 S HA 0.512 4.982 4.470 -0.000 0.000 0.307 211 S C 1.355 175.923 174.600 -0.054 0.000 1.063 211 S CA -0.197 57.964 58.200 -0.064 0.000 0.895 211 S CB 0.728 63.881 63.200 -0.079 0.000 1.362 211 S HN 0.759 nan 8.310 nan 0.000 0.657 212 L N 0.464 121.674 121.223 -0.023 0.000 2.027 212 L HA 0.229 4.569 4.340 -0.000 0.000 0.206 212 L C 2.059 178.988 176.870 0.098 0.000 1.074 212 L CA 1.934 56.785 54.840 0.019 0.000 0.745 212 L CB -0.901 41.174 42.059 0.027 0.000 0.898 212 L HN 0.893 nan 8.230 nan 0.000 0.433 213 G N -1.430 107.426 108.800 0.094 0.000 2.921 213 G HA2 0.144 4.104 3.960 -0.000 0.000 0.213 213 G HA3 0.144 4.104 3.960 -0.000 0.000 0.213 213 G C 0.630 175.645 174.900 0.193 0.000 1.143 213 G CA 0.379 45.597 45.100 0.197 0.000 0.764 213 G HN 0.457 nan 8.290 nan 0.000 0.542 214 G N 0.579 109.401 108.800 0.036 0.000 2.377 214 G HA2 0.619 4.579 3.960 -0.000 0.000 0.316 214 G HA3 0.619 4.579 3.960 -0.000 0.000 0.316 214 G C -0.494 174.388 174.900 -0.030 0.000 1.115 214 G CA -0.635 44.461 45.100 -0.008 0.000 0.952 214 G HN 0.236 nan 8.290 nan 0.000 0.441 215 R N 1.545 122.039 120.500 -0.010 0.000 2.626 215 R HA 0.560 4.900 4.340 -0.000 0.000 0.274 215 R C -0.821 175.437 176.300 -0.069 0.000 1.031 215 R CA -0.863 55.168 56.100 -0.114 0.000 0.898 215 R CB 2.476 32.522 30.300 -0.424 0.000 1.222 215 R HN 0.784 nan 8.270 nan 0.000 0.455 216 Q N 1.575 121.282 119.800 -0.156 0.000 2.687 216 Q HA 0.432 4.772 4.340 -0.000 0.000 0.295 216 Q C -1.268 174.510 176.000 -0.371 0.000 0.920 216 Q CA -0.960 54.704 55.803 -0.231 0.000 0.766 216 Q CB 1.299 29.884 28.738 -0.255 0.000 1.467 216 Q HN 0.490 nan 8.270 nan 0.000 0.415 217 I N 1.845 122.252 120.570 -0.271 0.000 2.416 217 I HA 0.224 4.393 4.170 -0.000 0.000 0.288 217 I C -0.723 175.229 176.117 -0.274 0.000 1.051 217 I CA -0.279 60.904 61.300 -0.194 0.000 1.375 217 I CB 0.361 38.318 38.000 -0.073 0.000 1.407 217 I HN 0.521 nan 8.210 nan 0.000 0.516 218 H N 6.663 125.732 119.070 -0.002 0.000 2.762 218 H HA 0.554 5.110 4.556 -0.000 0.000 0.310 218 H C -0.925 174.391 175.328 -0.020 0.000 1.004 218 H CA -0.509 55.531 56.048 -0.012 0.000 1.267 218 H CB 1.028 30.761 29.762 -0.048 0.000 1.437 218 H HN 0.384 nan 8.280 nan 0.000 0.498 219 L N 3.951 125.244 121.223 0.115 0.000 2.346 219 L HA 0.458 4.798 4.340 -0.000 0.000 0.276 219 L C -0.618 176.275 176.870 0.038 0.000 1.006 219 L CA -0.953 53.925 54.840 0.064 0.000 0.817 219 L CB 1.842 43.947 42.059 0.078 0.000 1.272 219 L HN 0.495 nan 8.230 nan 0.000 0.421 220 I N 2.606 123.136 120.570 -0.066 0.000 2.339 220 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 220 I C 0.769 176.935 176.117 0.082 0.000 0.994 220 I CA -0.107 61.095 61.300 -0.164 0.000 1.191 220 I CB 1.599 39.278 38.000 -0.535 0.000 1.343 220 I HN 0.717 nan 8.210 nan 0.000 0.458 221 R N 3.059 123.674 120.500 0.191 0.000 2.146 221 R HA 0.164 4.504 4.340 -0.000 0.000 0.206 221 R C 0.250 176.781 176.300 0.385 0.000 1.049 221 R CA 0.362 56.632 56.100 0.283 0.000 1.029 221 R CB 0.346 30.740 30.300 0.156 0.000 0.949 221 R HN 0.757 nan 8.270 nan 0.000 0.471 222 S N -1.425 114.507 115.700 0.387 0.000 2.588 222 S HA 0.524 4.994 4.470 -0.000 0.000 0.269 222 S C -2.105 172.865 174.600 0.616 0.000 1.157 222 S CA -0.964 57.463 58.200 0.378 0.000 0.824 222 S CB 2.124 65.457 63.200 0.220 0.000 1.126 222 S HN 0.267 nan 8.310 nan 0.000 0.464 223 W N 2.195 123.757 121.300 0.436 0.000 3.651 223 W HA 0.589 5.249 4.660 -0.000 0.000 0.322 223 W C -1.306 175.537 176.519 0.540 0.000 1.132 223 W CA -0.359 57.331 57.345 0.574 0.000 1.277 223 W CB 1.244 31.164 29.460 0.767 0.000 1.249 223 W HN 1.167 nan 8.180 nan 0.000 0.448 224 S N 4.475 120.412 115.700 0.396 0.000 2.568 224 S HA 0.914 5.384 4.470 -0.000 0.000 0.302 224 S C -1.351 173.109 174.600 -0.233 0.000 1.082 224 S CA -0.556 57.646 58.200 0.003 0.000 1.009 224 S CB 2.743 65.955 63.200 0.020 0.000 1.069 224 S HN 0.715 nan 8.310 nan 0.000 0.500 225 F N 0.299 119.709 119.950 -0.900 0.000 2.650 225 F HA 0.625 5.152 4.527 -0.000 0.000 0.310 225 F C -1.619 173.671 175.800 -0.850 0.000 1.112 225 F CA -0.084 57.326 58.000 -0.982 0.000 0.986 225 F CB 1.786 39.786 39.000 -1.667 0.000 1.285 225 F HN 0.749 nan 8.300 nan 0.000 0.440 226 T N 3.454 117.397 114.554 -1.018 0.000 3.237 226 T HA 0.553 4.903 4.350 -0.000 0.000 0.319 226 T C -1.321 172.932 174.700 -0.745 0.000 1.037 226 T CA -0.747 60.960 62.100 -0.655 0.000 1.048 226 T CB 1.327 69.991 68.868 -0.340 0.000 1.081 226 T HN 0.741 nan 8.240 nan 0.000 0.455 227 S N 1.861 117.268 115.700 -0.489 0.000 2.536 227 S HA 0.897 5.367 4.470 -0.000 0.000 0.298 227 S C -0.760 173.825 174.600 -0.025 0.000 1.083 227 S CA -0.743 57.336 58.200 -0.202 0.000 0.995 227 S CB 2.102 65.278 63.200 -0.040 0.000 1.058 227 S HN 0.503 nan 8.310 nan 0.000 0.488 228 T N 2.605 117.182 114.554 0.040 0.000 3.011 228 T HA 0.492 4.842 4.350 -0.000 0.000 0.303 228 T C -1.487 173.265 174.700 0.087 0.000 0.997 228 T CA -0.451 61.678 62.100 0.047 0.000 1.007 228 T CB 1.177 70.051 68.868 0.011 0.000 1.017 228 T HN 0.706 nan 8.240 nan 0.000 0.443 229 L N 4.806 126.085 121.223 0.094 0.000 2.313 229 L HA 0.652 4.992 4.340 -0.000 0.000 0.283 229 L C -0.713 176.204 176.870 0.077 0.000 1.013 229 L CA -0.598 54.307 54.840 0.108 0.000 0.816 229 L CB 0.640 42.774 42.059 0.124 0.000 1.236 229 L HN 0.655 nan 8.230 nan 0.000 0.419 230 I N 4.756 125.369 120.570 0.073 0.000 2.452 230 I HA 0.110 4.280 4.170 -0.000 0.000 0.287 230 I C 0.985 177.136 176.117 0.056 0.000 1.079 230 I CA 0.212 61.545 61.300 0.054 0.000 1.387 230 I CB 1.092 39.120 38.000 0.045 0.000 1.404 230 I HN 0.829 nan 8.210 nan 0.000 0.522 231 T N -0.216 114.364 114.554 0.044 0.000 3.069 231 T HA 0.054 4.404 4.350 -0.000 0.000 0.252 231 T C 0.659 175.379 174.700 0.034 0.000 1.053 231 T CA -0.210 61.914 62.100 0.041 0.000 0.964 231 T CB 0.138 69.026 68.868 0.034 0.000 1.005 231 T HN 0.592 nan 8.240 nan 0.000 0.532 232 T N 0.000 114.572 114.554 0.031 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.115 62.100 0.025 0.000 1.349 232 T CB 0.000 68.879 68.868 0.019 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658