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 2v3t_1_A DATA FIRST_RESID 2 DATA SEQUENCE GVVLRVVTVL EEPFVXVSEN VLGKPKKYQG FSIDVLDALS NYLGFNYEIY DATA SEQUENCE VAPDHKYGSP XXXXTWNGLV GELVFKRADI GISALTITPD RENVVDFTTR DATA SEQUENCE YXDYSVGVLL RRXXSIQSLQ DLSKQTDIPY GTVLDSAVYQ HVRXKGLNPX DATA SEQUENCE XXXSXYSQXW RXINXXXXXX NNVLESQAGI QKVKYGNYAF VWDAAVLEYV DATA SEQUENCE AINDPDcSFY TVXXTVADRG YGIALQHGSP YRDVFSQRIL ELQQSGDXDI DATA SEQUENCE LKHKWWPKNG QcD 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 2 G C 0.000 174.964 174.900 0.107 0.000 0.946 2 G CA 0.000 45.155 45.100 0.091 0.000 0.502 3 V N 2.237 122.232 119.914 0.135 0.000 3.139 3 V HA 0.456 4.573 4.120 -0.005 0.000 0.307 3 V C 0.463 176.651 176.094 0.156 0.000 1.095 3 V CA 0.120 62.497 62.300 0.128 0.000 1.160 3 V CB 1.390 33.293 31.823 0.133 0.000 1.003 3 V HN 0.664 nan 8.190 nan 0.000 0.489 4 V N 7.055 127.042 119.914 0.122 0.000 2.394 4 V HA 0.420 4.537 4.120 -0.005 0.000 0.282 4 V C 0.078 176.244 176.094 0.120 0.000 1.031 4 V CA -0.474 61.909 62.300 0.138 0.000 0.881 4 V CB 1.109 32.990 31.823 0.096 0.000 0.982 4 V HN 0.655 nan 8.190 nan 0.000 0.451 5 L N 4.840 126.154 121.223 0.152 0.000 2.331 5 L HA 0.623 4.960 4.340 -0.005 0.000 0.275 5 L C 0.258 177.193 176.870 0.108 0.000 1.022 5 L CA -0.836 54.026 54.840 0.036 0.000 0.812 5 L CB 1.640 43.592 42.059 -0.179 0.000 1.257 5 L HN 0.548 nan 8.230 nan 0.000 0.435 6 R N 1.499 122.041 120.500 0.071 0.000 2.267 6 R HA 0.421 4.758 4.340 -0.005 0.000 0.319 6 R C -0.933 175.419 176.300 0.086 0.000 1.067 6 R CA -0.373 55.812 56.100 0.142 0.000 0.936 6 R CB 1.126 31.529 30.300 0.172 0.000 1.006 6 R HN 0.295 nan 8.270 nan 0.000 0.452 7 V N 4.582 124.541 119.914 0.076 0.000 2.384 7 V HA 0.274 4.391 4.120 -0.005 0.000 0.287 7 V C -0.422 175.490 176.094 -0.303 0.000 1.020 7 V CA -0.741 61.497 62.300 -0.103 0.000 0.850 7 V CB 1.807 33.532 31.823 -0.163 0.000 0.987 7 V HN 0.474 nan 8.190 nan 0.000 0.436 8 V N 6.018 125.668 119.914 -0.439 0.000 2.513 8 V HA 0.856 4.974 4.120 -0.005 0.000 0.299 8 V C 0.234 176.045 176.094 -0.471 0.000 1.035 8 V CA 0.238 62.049 62.300 -0.814 0.000 0.889 8 V CB 2.150 33.517 31.823 -0.759 0.000 0.988 8 V HN 1.104 nan 8.190 nan 0.000 0.440 9 T N 3.269 117.538 114.554 -0.475 0.000 2.858 9 T HA 0.812 5.159 4.350 -0.005 0.000 0.285 9 T C -0.934 173.606 174.700 -0.268 0.000 1.052 9 T CA -0.820 61.090 62.100 -0.316 0.000 1.009 9 T CB 1.849 70.501 68.868 -0.360 0.000 1.241 9 T HN 0.627 nan 8.240 nan 0.000 0.542 10 V N 1.501 121.286 119.914 -0.215 0.000 2.569 10 V HA 0.377 4.494 4.120 -0.005 0.000 0.301 10 V C -0.831 175.145 176.094 -0.196 0.000 1.044 10 V CA -0.947 61.192 62.300 -0.268 0.000 0.874 10 V CB 1.460 33.024 31.823 -0.431 0.000 1.002 10 V HN 0.799 nan 8.190 nan 0.000 0.424 11 L N 4.182 125.294 121.223 -0.185 0.000 2.499 11 L HA 0.430 4.767 4.340 -0.005 0.000 0.273 11 L C 0.188 177.053 176.870 -0.007 0.000 1.195 11 L CA 0.905 55.706 54.840 -0.066 0.000 0.882 11 L CB -0.094 41.940 42.059 -0.041 0.000 1.133 11 L HN 0.824 nan 8.230 nan 0.000 0.483 12 E N 1.884 122.124 120.200 0.066 0.000 2.531 12 E HA 0.237 4.584 4.350 -0.005 0.000 0.323 12 E C -1.427 175.273 176.600 0.166 0.000 0.908 12 E CA -0.366 56.133 56.400 0.167 0.000 0.792 12 E CB 0.819 30.648 29.700 0.214 0.000 1.360 12 E HN 0.564 nan 8.360 nan 0.000 0.394 13 E N 5.110 125.369 120.200 0.099 0.000 2.313 13 E HA 0.239 4.586 4.350 -0.005 0.000 0.276 13 E C -1.795 174.644 176.600 -0.268 0.000 1.031 13 E CA -1.700 54.603 56.400 -0.161 0.000 0.857 13 E CB 1.114 30.739 29.700 -0.125 0.000 1.040 13 E HN 0.303 nan 8.360 nan 0.000 0.408 14 P HA 0.102 nan 4.420 nan 0.000 0.262 14 P C -0.052 176.747 177.300 -0.835 0.000 1.651 14 P CA 0.034 62.506 63.100 -1.047 0.000 1.119 14 P CB 0.078 30.840 31.700 -1.564 0.000 1.552 15 F N -0.016 119.720 119.950 -0.356 0.000 2.074 15 F HA -0.038 4.487 4.527 -0.004 0.000 0.293 15 F C 1.672 177.300 175.800 -0.287 0.000 1.116 15 F CA 1.268 59.128 58.000 -0.234 0.000 1.212 15 F CB -0.475 38.488 39.000 -0.062 0.000 0.998 15 F HN -0.224 nan 8.300 nan 0.000 0.471 19 S N 2.407 118.065 115.700 -0.071 0.000 2.456 19 S HA 0.323 4.790 4.470 -0.005 0.000 0.224 19 S C 0.332 174.913 174.600 -0.031 0.000 1.035 19 S CA 0.151 58.348 58.200 -0.005 0.000 0.940 19 S CB 0.480 63.705 63.200 0.041 0.000 0.799 19 S HN 0.770 nan 8.310 nan 0.000 0.508 20 E N 0.919 121.064 120.200 -0.092 0.000 2.308 20 E HA 0.539 4.886 4.350 -0.005 0.000 0.275 20 E C -1.597 174.934 176.600 -0.115 0.000 0.890 20 E CA -0.607 55.748 56.400 -0.076 0.000 0.754 20 E CB 1.496 31.164 29.700 -0.054 0.000 1.207 20 E HN 0.160 nan 8.360 nan 0.000 0.426 21 N N 2.496 121.153 118.700 -0.071 0.000 2.976 21 N HA 0.143 4.880 4.740 -0.005 0.000 0.220 21 N C -2.128 173.364 175.510 -0.030 0.000 1.428 21 N CA -0.014 52.998 53.050 -0.063 0.000 0.748 21 N CB 1.096 39.545 38.487 -0.064 0.000 1.484 21 N HN 0.213 nan 8.380 nan 0.000 0.578 22 V N 2.400 122.300 119.914 -0.023 0.000 2.555 22 V HA 0.441 4.558 4.120 -0.005 0.000 0.302 22 V C 0.468 176.558 176.094 -0.007 0.000 1.038 22 V CA -0.981 61.312 62.300 -0.011 0.000 0.887 22 V CB 1.809 33.627 31.823 -0.009 0.000 0.991 22 V HN 0.471 nan 8.190 nan 0.000 0.434 23 L N 4.820 126.042 121.223 -0.001 0.000 2.667 23 L HA 0.372 4.709 4.340 -0.005 0.000 0.278 23 L C 1.198 178.069 176.870 0.001 0.000 1.217 23 L CA 2.141 56.982 54.840 0.002 0.000 0.935 23 L CB -0.244 41.817 42.059 0.004 0.000 1.193 23 L HN 1.061 nan 8.230 nan 0.000 0.493 24 G N 2.824 111.625 108.800 0.002 0.000 2.176 24 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.232 24 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.232 24 G C 0.365 175.265 174.900 0.001 0.000 0.986 24 G CA 0.272 45.373 45.100 0.002 0.000 0.643 24 G HN 0.608 nan 8.290 nan 0.000 0.522 25 K N 0.659 121.057 120.400 -0.002 0.000 2.395 25 K HA 0.602 4.919 4.320 -0.005 0.000 0.247 25 K C -2.508 174.088 176.600 -0.007 0.000 0.973 25 K CA -1.767 54.517 56.287 -0.005 0.000 0.828 25 K CB 2.641 35.135 32.500 -0.010 0.000 1.272 25 K HN 0.067 nan 8.250 nan 0.000 0.439 26 P HA 0.158 nan 4.420 nan 0.000 0.279 26 P C -1.149 176.132 177.300 -0.030 0.000 1.239 26 P CA -0.416 62.684 63.100 0.001 0.000 0.789 26 P CB 0.808 32.517 31.700 0.016 0.000 0.933 27 K N 2.492 122.861 120.400 -0.052 0.000 2.451 27 K HA 0.154 4.471 4.320 -0.005 0.000 0.280 27 K C 0.465 176.910 176.600 -0.258 0.000 1.020 27 K CA 0.006 56.174 56.287 -0.198 0.000 1.008 27 K CB 0.449 32.779 32.500 -0.282 0.000 0.917 27 K HN 0.301 nan 8.250 nan 0.000 0.478 28 K N 2.488 122.694 120.400 -0.324 0.000 2.208 28 K HA 0.409 4.726 4.320 -0.005 0.000 0.247 28 K C -0.858 175.528 176.600 -0.356 0.000 0.953 28 K CA -0.696 55.482 56.287 -0.182 0.000 0.837 28 K CB 1.273 33.741 32.500 -0.053 0.000 1.131 28 K HN 0.370 nan 8.250 nan 0.000 0.431 29 Y N -0.171 120.155 120.300 0.042 0.000 2.570 29 Y HA 0.373 4.921 4.550 -0.004 0.000 0.345 29 Y C 0.366 176.277 175.900 0.018 0.000 1.014 29 Y CA -0.912 57.200 58.100 0.020 0.000 1.063 29 Y CB 2.100 40.561 38.460 0.002 0.000 1.272 29 Y HN 0.490 nan 8.280 nan 0.000 0.477 30 Q N 0.252 120.140 119.800 0.147 0.000 2.626 30 Q HA 0.894 5.231 4.340 -0.005 0.000 0.300 30 Q C -0.816 175.056 176.000 -0.214 0.000 0.988 30 Q CA -1.148 54.691 55.803 0.060 0.000 0.761 30 Q CB 2.951 31.801 28.738 0.187 0.000 1.494 30 Q HN 1.117 nan 8.270 nan 0.000 0.439 31 G N -0.487 107.952 108.800 -0.600 0.000 2.362 31 G HA2 -0.041 3.916 3.960 -0.005 0.000 0.656 31 G HA3 -0.041 3.916 3.960 -0.005 0.000 0.656 31 G C -0.700 173.506 174.900 -1.157 0.000 1.376 31 G CA -0.370 43.870 45.100 -1.433 0.000 0.971 31 G HN 0.687 nan 8.290 nan 0.000 0.636 32 F N 1.225 120.168 119.950 -1.678 0.000 2.087 32 F HA -0.125 4.399 4.527 -0.005 0.000 0.299 32 F C 2.698 178.311 175.800 -0.312 0.000 1.100 32 F CA 3.073 60.622 58.000 -0.752 0.000 1.226 32 F CB -0.302 38.386 39.000 -0.519 0.000 0.983 32 F HN 0.418 nan 8.300 nan 0.000 0.479 33 S N 0.435 115.963 115.700 -0.286 0.000 2.382 33 S HA -0.130 4.337 4.470 -0.005 0.000 0.228 33 S C 2.054 176.420 174.600 -0.391 0.000 1.027 33 S CA 1.202 59.197 58.200 -0.342 0.000 0.991 33 S CB -0.335 62.842 63.200 -0.038 0.000 0.823 33 S HN 0.285 nan 8.310 nan 0.000 0.469 34 I N 2.252 122.642 120.570 -0.300 0.000 2.315 34 I HA -0.119 4.048 4.170 -0.005 0.000 0.248 34 I C 1.920 177.920 176.117 -0.194 0.000 1.117 34 I CA 1.205 62.372 61.300 -0.221 0.000 1.404 34 I CB -1.358 36.570 38.000 -0.120 0.000 1.071 34 I HN 0.209 nan 8.210 nan 0.000 0.419 35 D N 0.833 121.121 120.400 -0.187 0.000 2.104 35 D HA -0.132 4.505 4.640 -0.005 0.000 0.194 35 D C 2.407 178.575 176.300 -0.219 0.000 0.994 35 D CA 1.115 55.055 54.000 -0.099 0.000 0.830 35 D CB -0.122 40.707 40.800 0.050 0.000 0.959 35 D HN 0.146 nan 8.370 nan 0.000 0.452 36 V N 1.362 121.022 119.914 -0.424 0.000 2.407 36 V HA -0.217 3.900 4.120 -0.005 0.000 0.248 36 V C 2.479 178.359 176.094 -0.357 0.000 1.055 36 V CA 1.029 63.054 62.300 -0.459 0.000 1.049 36 V CB -0.482 30.889 31.823 -0.753 0.000 0.662 36 V HN 0.137 nan 8.190 nan 0.000 0.455 37 L N 0.354 121.369 121.223 -0.348 0.000 2.083 37 L HA -0.143 4.194 4.340 -0.005 0.000 0.209 37 L C 1.989 178.721 176.870 -0.229 0.000 1.083 37 L CA 2.022 56.677 54.840 -0.308 0.000 0.752 37 L CB -0.902 40.925 42.059 -0.387 0.000 0.899 37 L HN 0.279 nan 8.230 nan 0.000 0.433 38 D N -0.199 120.111 120.400 -0.151 0.000 2.183 38 D HA -0.049 4.588 4.640 -0.005 0.000 0.203 38 D C 2.185 178.427 176.300 -0.097 0.000 0.969 38 D CA 1.292 55.253 54.000 -0.065 0.000 0.842 38 D CB 0.023 40.825 40.800 0.004 0.000 0.957 38 D HN 0.501 nan 8.370 nan 0.000 0.484 39 A N 0.795 123.548 122.820 -0.113 0.000 1.902 39 A HA -0.099 4.218 4.320 -0.005 0.000 0.217 39 A C 2.359 179.882 177.584 -0.101 0.000 1.181 39 A CA 0.832 52.816 52.037 -0.089 0.000 0.623 39 A CB -0.637 18.301 19.000 -0.103 0.000 0.818 39 A HN 0.182 nan 8.150 nan 0.000 0.443 40 L N -0.876 120.243 121.223 -0.174 0.000 2.072 40 L HA -0.101 4.236 4.340 -0.005 0.000 0.205 40 L C 2.912 179.666 176.870 -0.193 0.000 1.079 40 L CA 1.416 56.152 54.840 -0.174 0.000 0.752 40 L CB -0.434 41.401 42.059 -0.373 0.000 0.906 40 L HN 0.522 nan 8.230 nan 0.000 0.436 41 S N 0.329 115.745 115.700 -0.473 0.000 2.383 41 S HA -0.193 4.274 4.470 -0.005 0.000 0.227 41 S C 1.877 176.206 174.600 -0.452 0.000 1.026 41 S CA 1.612 59.206 58.200 -1.010 0.000 0.981 41 S CB -0.250 62.516 63.200 -0.725 0.000 0.818 41 S HN 0.408 nan 8.310 nan 0.000 0.472 42 N N -0.135 118.443 118.700 -0.203 0.000 2.188 42 N HA -0.103 4.634 4.740 -0.005 0.000 0.184 42 N C 1.478 176.975 175.510 -0.022 0.000 1.018 42 N CA 1.583 54.578 53.050 -0.091 0.000 0.858 42 N CB -0.555 37.911 38.487 -0.035 0.000 0.989 42 N HN 0.658 nan 8.380 nan 0.000 0.426 43 Y N -0.054 120.191 120.300 -0.091 0.000 2.201 43 Y HA 0.115 4.662 4.550 -0.005 0.000 0.292 43 Y C 1.600 177.511 175.900 0.018 0.000 1.119 43 Y CA 0.803 58.886 58.100 -0.028 0.000 1.127 43 Y CB -0.125 38.325 38.460 -0.016 0.000 1.019 43 Y HN -0.037 nan 8.280 nan 0.000 0.514 44 L N 0.563 121.925 121.223 0.230 0.000 2.610 44 L HA 0.166 4.503 4.340 -0.005 0.000 0.232 44 L C 1.661 178.652 176.870 0.202 0.000 1.149 44 L CA 1.387 56.397 54.840 0.283 0.000 0.872 44 L CB -1.826 40.575 42.059 0.570 0.000 0.992 44 L HN 0.579 nan 8.230 nan 0.000 0.447 45 G N 0.843 109.661 108.800 0.029 0.000 2.225 45 G HA2 -0.331 3.627 3.960 -0.005 0.000 0.267 45 G HA3 -0.331 3.627 3.960 -0.005 0.000 0.267 45 G C 0.199 175.151 174.900 0.086 0.000 1.024 45 G CA 0.700 45.804 45.100 0.007 0.000 0.784 45 G HN 0.442 nan 8.290 nan 0.000 0.507 46 F N -0.700 119.314 119.950 0.106 0.000 2.483 46 F HA 0.841 5.365 4.527 -0.004 0.000 0.329 46 F C -0.027 175.846 175.800 0.121 0.000 1.064 46 F CA -2.142 55.929 58.000 0.117 0.000 0.986 46 F CB 0.972 40.060 39.000 0.146 0.000 1.218 46 F HN -0.042 nan 8.300 nan 0.000 0.484 47 N N 0.245 119.116 118.700 0.285 0.000 2.592 47 N HA 0.567 5.304 4.740 -0.005 0.000 0.292 47 N C -1.545 174.181 175.510 0.360 0.000 1.260 47 N CA -0.359 52.770 53.050 0.131 0.000 0.910 47 N CB 1.921 40.409 38.487 0.002 0.000 1.257 47 N HN 0.891 nan 8.380 nan 0.000 0.569 48 Y N -2.474 117.901 120.300 0.124 0.000 2.741 48 Y HA 0.524 5.071 4.550 -0.004 0.000 0.339 48 Y C -1.626 174.328 175.900 0.090 0.000 1.226 48 Y CA -1.017 57.161 58.100 0.131 0.000 1.072 48 Y CB 1.012 39.577 38.460 0.174 0.000 1.331 48 Y HN 0.306 nan 8.280 nan 0.000 0.453 49 E N 1.964 122.363 120.200 0.331 0.000 2.224 49 E HA 0.591 4.938 4.350 -0.005 0.000 0.265 49 E C -1.338 175.447 176.600 0.308 0.000 0.878 49 E CA -0.727 55.821 56.400 0.248 0.000 0.759 49 E CB 2.770 32.569 29.700 0.165 0.000 1.164 49 E HN 0.567 nan 8.360 nan 0.000 0.414 50 I N 3.376 124.114 120.570 0.280 0.000 2.498 50 I HA 0.416 4.583 4.170 -0.005 0.000 0.301 50 I C -0.779 175.441 176.117 0.173 0.000 0.984 50 I CA -0.882 60.486 61.300 0.113 0.000 1.204 50 I CB 0.729 38.662 38.000 -0.111 0.000 1.362 50 I HN 0.536 nan 8.210 nan 0.000 0.471 51 Y N 3.549 123.815 120.300 -0.056 0.000 2.571 51 Y HA 0.707 5.254 4.550 -0.005 0.000 0.341 51 Y C -1.462 174.397 175.900 -0.068 0.000 1.076 51 Y CA -1.199 56.901 58.100 -0.000 0.000 1.029 51 Y CB 0.634 39.116 38.460 0.037 0.000 1.308 51 Y HN 0.185 nan 8.280 nan 0.000 0.461 52 V N 2.730 122.674 119.914 0.050 0.000 2.743 52 V HA 0.684 4.801 4.120 -0.005 0.000 0.301 52 V C 0.580 176.677 176.094 0.004 0.000 1.057 52 V CA -0.431 61.802 62.300 -0.111 0.000 1.006 52 V CB 1.255 33.015 31.823 -0.104 0.000 1.024 52 V HN 1.068 nan 8.190 nan 0.000 0.473 53 A N 5.090 127.856 122.820 -0.090 0.000 2.522 53 A HA 0.304 4.621 4.320 -0.005 0.000 0.256 53 A C -1.170 176.536 177.584 0.203 0.000 1.086 53 A CA -0.750 51.326 52.037 0.065 0.000 0.763 53 A CB -0.306 18.701 19.000 0.012 0.000 1.024 53 A HN 0.771 nan 8.150 nan 0.000 0.502 54 P HA -0.225 nan 4.420 nan 0.000 0.218 54 P C 0.496 177.940 177.300 0.239 0.000 1.150 54 P CA 1.990 65.234 63.100 0.240 0.000 0.841 54 P CB 0.116 31.921 31.700 0.175 0.000 0.784 55 D N -4.644 115.886 120.400 0.216 0.000 2.349 55 D HA -0.018 4.619 4.640 -0.005 0.000 0.214 55 D C 0.111 176.536 176.300 0.208 0.000 1.063 55 D CA -0.150 53.937 54.000 0.145 0.000 0.847 55 D CB -1.100 39.766 40.800 0.110 0.000 0.933 55 D HN 0.160 nan 8.370 nan 0.000 0.513 56 H N -0.627 118.450 119.070 0.012 0.000 2.861 56 H HA -0.131 4.422 4.556 -0.005 0.000 0.289 56 H C -0.556 174.718 175.328 -0.090 0.000 1.176 56 H CA 0.577 56.601 56.048 -0.040 0.000 1.146 56 H CB -1.560 28.193 29.762 -0.015 0.000 1.330 56 H HN 0.199 nan 8.280 nan 0.000 0.379 57 K N -0.273 120.163 120.400 0.060 0.000 2.207 57 K HA 0.281 4.598 4.320 -0.005 0.000 0.255 57 K C 0.826 177.443 176.600 0.028 0.000 0.941 57 K CA -0.645 55.665 56.287 0.037 0.000 0.825 57 K CB 0.914 33.481 32.500 0.112 0.000 1.119 57 K HN 0.137 nan 8.250 nan 0.000 0.430 58 Y N 0.603 120.969 120.300 0.110 0.000 2.314 58 Y HA -0.030 4.517 4.550 -0.004 0.000 0.293 58 Y C 1.213 177.201 175.900 0.146 0.000 1.129 58 Y CA 0.975 59.132 58.100 0.095 0.000 1.201 58 Y CB 0.510 39.015 38.460 0.075 0.000 0.999 58 Y HN 0.851 nan 8.280 nan 0.000 0.541 59 G N -0.077 108.934 108.800 0.351 0.000 3.088 59 G HA2 0.101 4.058 3.960 -0.005 0.000 0.620 59 G HA3 0.101 4.058 3.960 -0.005 0.000 0.620 59 G C -1.208 173.991 174.900 0.499 0.000 1.375 59 G CA -0.737 44.617 45.100 0.422 0.000 1.016 59 G HN 0.004 nan 8.290 nan 0.000 0.590 60 S N 4.200 120.026 115.700 0.209 0.000 2.568 60 S HA 0.854 5.321 4.470 -0.005 0.000 0.293 60 S C -2.022 172.024 174.600 -0.924 0.000 1.089 60 S CA -1.036 57.029 58.200 -0.226 0.000 0.945 60 S CB 2.943 66.081 63.200 -0.104 0.000 1.077 60 S HN 0.761 nan 8.310 nan 0.000 0.485 67 W N 2.139 123.388 121.300 -0.086 0.000 2.512 67 W HA 0.657 5.312 4.660 -0.007 0.000 0.335 67 W C 0.640 177.184 176.519 0.042 0.000 1.088 67 W CA 0.025 57.337 57.345 -0.056 0.000 1.236 67 W CB 1.482 30.861 29.460 -0.136 0.000 1.307 67 W HN 1.133 nan 8.180 nan 0.000 0.567 68 N N 0.819 119.681 118.700 0.270 0.000 2.725 68 N HA 0.772 5.509 4.740 -0.005 0.000 0.312 68 N C 0.742 176.411 175.510 0.266 0.000 1.295 68 N CA 0.153 53.349 53.050 0.243 0.000 0.914 68 N CB 0.318 38.891 38.487 0.144 0.000 1.177 68 N HN 0.701 nan 8.380 nan 0.000 0.601 69 G N -0.574 108.353 108.800 0.211 0.000 2.578 69 G HA2 -0.344 3.613 3.960 -0.005 0.000 0.284 69 G HA3 -0.344 3.613 3.960 -0.005 0.000 0.284 69 G C 0.555 175.558 174.900 0.173 0.000 1.283 69 G CA 0.432 45.644 45.100 0.187 0.000 0.944 69 G HN 0.941 nan 8.290 nan 0.000 0.558 70 L N -0.378 120.925 121.223 0.133 0.000 2.012 70 L HA -0.078 4.259 4.340 -0.005 0.000 0.210 70 L C 3.070 179.972 176.870 0.052 0.000 1.073 70 L CA 2.549 57.433 54.840 0.073 0.000 0.748 70 L CB -0.565 41.532 42.059 0.063 0.000 0.891 70 L HN 0.539 nan 8.230 nan 0.000 0.431 71 V N 0.419 120.373 119.914 0.066 0.000 2.392 71 V HA -0.253 3.864 4.120 -0.005 0.000 0.249 71 V C 2.654 178.699 176.094 -0.082 0.000 1.059 71 V CA 1.848 64.096 62.300 -0.087 0.000 1.051 71 V CB -1.549 30.165 31.823 -0.182 0.000 0.658 71 V HN 0.696 nan 8.190 nan 0.000 0.455 72 G N -0.459 108.400 108.800 0.099 0.000 2.418 72 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.217 72 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.217 72 G C 1.440 176.399 174.900 0.098 0.000 1.158 72 G CA 0.557 45.707 45.100 0.084 0.000 0.771 72 G HN 0.476 nan 8.290 nan 0.000 0.545 73 E N 0.362 120.665 120.200 0.171 0.000 2.160 73 E HA -0.057 4.290 4.350 -0.005 0.000 0.195 73 E C 2.587 179.263 176.600 0.128 0.000 0.991 73 E CA 0.516 57.048 56.400 0.220 0.000 0.810 73 E CB -0.191 29.649 29.700 0.233 0.000 0.742 73 E HN 0.468 nan 8.360 nan 0.000 0.466 74 L N -0.118 121.106 121.223 0.002 0.000 2.127 74 L HA -0.078 4.259 4.340 -0.005 0.000 0.203 74 L C 2.424 179.230 176.870 -0.108 0.000 1.080 74 L CA 0.395 55.195 54.840 -0.066 0.000 0.768 74 L CB -0.233 41.733 42.059 -0.156 0.000 0.924 74 L HN -0.046 nan 8.230 nan 0.000 0.444 75 V N -0.768 119.014 119.914 -0.219 0.000 2.515 75 V HA -0.246 3.871 4.120 -0.005 0.000 0.250 75 V C 1.673 177.616 176.094 -0.252 0.000 1.058 75 V CA 1.658 63.762 62.300 -0.326 0.000 1.064 75 V CB -0.568 30.937 31.823 -0.529 0.000 0.675 75 V HN 0.315 nan 8.190 nan 0.000 0.461 76 F N -0.303 119.661 119.950 0.024 0.000 2.664 76 F HA 0.254 4.779 4.527 -0.004 0.000 0.301 76 F C 1.218 177.033 175.800 0.024 0.000 1.126 76 F CA -0.337 57.681 58.000 0.031 0.000 1.373 76 F CB -0.368 38.660 39.000 0.047 0.000 1.042 76 F HN 0.025 nan 8.300 nan 0.000 0.535 77 K N 0.237 120.721 120.400 0.139 0.000 2.975 77 K HA -0.280 4.037 4.320 -0.005 0.000 0.257 77 K C 0.936 177.599 176.600 0.105 0.000 1.005 77 K CA 0.408 56.751 56.287 0.093 0.000 0.738 77 K CB -1.105 31.439 32.500 0.074 0.000 1.236 77 K HN 0.471 nan 8.250 nan 0.000 0.483 78 R N -0.369 120.218 120.500 0.144 0.000 2.246 78 R HA 0.160 4.497 4.340 -0.005 0.000 0.199 78 R C 0.867 177.261 176.300 0.158 0.000 0.984 78 R CA 0.836 57.010 56.100 0.124 0.000 1.015 78 R CB 0.448 30.833 30.300 0.142 0.000 0.930 78 R HN 0.311 nan 8.270 nan 0.000 0.475 79 A N -0.145 122.777 122.820 0.170 0.000 2.437 79 A HA 0.412 4.729 4.320 -0.005 0.000 0.292 79 A C -0.691 176.922 177.584 0.048 0.000 1.173 79 A CA -0.803 51.336 52.037 0.170 0.000 0.785 79 A CB 1.440 20.534 19.000 0.158 0.000 1.351 79 A HN -0.088 nan 8.150 nan 0.000 0.431 80 D N -0.755 119.643 120.400 -0.004 0.000 2.597 80 D HA 0.277 4.914 4.640 -0.005 0.000 0.261 80 D C 0.174 176.384 176.300 -0.149 0.000 1.023 80 D CA 1.065 55.012 54.000 -0.087 0.000 0.927 80 D CB 0.380 41.096 40.800 -0.139 0.000 1.168 80 D HN 0.490 nan 8.370 nan 0.000 0.491 81 I N -0.303 120.187 120.570 -0.133 0.000 2.892 81 I HA 0.557 4.724 4.170 -0.005 0.000 0.306 81 I C -0.015 176.030 176.117 -0.120 0.000 1.078 81 I CA -1.113 60.109 61.300 -0.130 0.000 1.032 81 I CB 2.686 40.621 38.000 -0.108 0.000 1.229 81 I HN -0.152 nan 8.210 nan 0.000 0.435 82 G N 5.470 114.211 108.800 -0.099 0.000 3.171 82 G HA2 0.530 4.487 3.960 -0.005 0.000 0.305 82 G HA3 0.530 4.487 3.960 -0.005 0.000 0.305 82 G C -0.708 174.164 174.900 -0.046 0.000 1.584 82 G CA -0.231 44.809 45.100 -0.099 0.000 1.070 82 G HN 0.315 nan 8.290 nan 0.000 0.535 83 I N 2.589 123.099 120.570 -0.099 0.000 2.312 83 I HA 0.554 4.721 4.170 -0.005 0.000 0.291 83 I C 0.348 176.444 176.117 -0.036 0.000 1.031 83 I CA -0.414 60.841 61.300 -0.074 0.000 1.293 83 I CB -0.004 37.886 38.000 -0.183 0.000 1.403 83 I HN 0.507 nan 8.210 nan 0.000 0.484 84 S N 3.867 119.614 115.700 0.078 0.000 2.656 84 S HA 0.519 4.986 4.470 -0.005 0.000 0.265 84 S C -0.162 174.481 174.600 0.072 0.000 1.132 84 S CA -0.469 57.793 58.200 0.104 0.000 0.819 84 S CB 1.391 64.700 63.200 0.181 0.000 1.119 84 S HN 0.675 nan 8.310 nan 0.000 0.476 85 A N 0.592 123.321 122.820 -0.152 0.000 2.426 85 A HA 0.381 4.698 4.320 -0.005 0.000 0.247 85 A C 0.481 177.825 177.584 -0.399 0.000 1.389 85 A CA -0.232 51.362 52.037 -0.739 0.000 1.129 85 A CB -1.226 16.915 19.000 -1.431 0.000 0.928 85 A HN 0.752 nan 8.150 nan 0.000 0.557 86 L N 2.237 123.341 121.223 -0.199 0.000 2.500 86 L HA 0.096 4.433 4.340 -0.005 0.000 0.272 86 L C 0.596 177.313 176.870 -0.255 0.000 1.149 86 L CA -0.072 54.600 54.840 -0.280 0.000 0.897 86 L CB 0.577 42.671 42.059 0.058 0.000 1.178 86 L HN 0.552 nan 8.230 nan 0.000 0.473 87 T N 2.896 117.182 114.554 -0.446 0.000 2.910 87 T HA 0.381 4.728 4.350 -0.005 0.000 0.293 87 T C 0.218 174.588 174.700 -0.551 0.000 1.015 87 T CA -0.750 61.030 62.100 -0.532 0.000 1.094 87 T CB 1.241 69.672 68.868 -0.727 0.000 0.968 87 T HN 0.413 nan 8.240 nan 0.000 0.521 88 I N 3.716 123.884 120.570 -0.669 0.000 2.363 88 I HA 0.258 4.425 4.170 -0.005 0.000 0.292 88 I C 0.896 176.692 176.117 -0.534 0.000 1.075 88 I CA -0.265 60.484 61.300 -0.918 0.000 1.333 88 I CB 0.187 37.689 38.000 -0.830 0.000 1.415 88 I HN 0.894 nan 8.210 nan 0.000 0.502 89 T N 3.660 117.977 114.554 -0.395 0.000 2.907 89 T HA 0.435 4.782 4.350 -0.005 0.000 0.292 89 T C -1.835 172.823 174.700 -0.070 0.000 1.043 89 T CA -1.865 60.126 62.100 -0.181 0.000 1.003 89 T CB 2.198 71.005 68.868 -0.101 0.000 1.084 89 T HN 0.220 nan 8.240 nan 0.000 0.483 90 P HA -0.139 nan 4.420 nan 0.000 0.214 90 P C 0.910 178.247 177.300 0.061 0.000 1.163 90 P CA 1.368 64.474 63.100 0.009 0.000 0.889 90 P CB -0.003 31.697 31.700 0.000 0.000 0.790 91 D N 0.098 120.561 120.400 0.104 0.000 2.126 91 D HA -0.189 4.448 4.640 -0.005 0.000 0.190 91 D C 2.195 178.592 176.300 0.162 0.000 1.001 91 D CA 1.327 55.453 54.000 0.211 0.000 0.841 91 D CB -0.559 40.446 40.800 0.340 0.000 0.949 91 D HN 0.275 nan 8.370 nan 0.000 0.446 92 R N 0.356 120.905 120.500 0.081 0.000 2.073 92 R HA -0.127 4.210 4.340 -0.005 0.000 0.234 92 R C 2.240 178.504 176.300 -0.061 0.000 1.134 92 R CA 1.099 57.090 56.100 -0.182 0.000 0.952 92 R CB -0.272 30.072 30.300 0.073 0.000 0.850 92 R HN 0.068 nan 8.270 nan 0.000 0.433 93 E N 1.127 121.446 120.200 0.199 0.000 2.273 93 E HA -0.223 4.124 4.350 -0.005 0.000 0.198 93 E C 1.531 178.148 176.600 0.027 0.000 1.002 93 E CA 1.233 57.752 56.400 0.198 0.000 0.828 93 E CB -0.324 29.491 29.700 0.191 0.000 0.747 93 E HN 0.250 nan 8.360 nan 0.000 0.491 94 N N -0.219 118.474 118.700 -0.012 0.000 2.109 94 N HA -0.126 4.611 4.740 -0.005 0.000 0.188 94 N C 1.789 177.224 175.510 -0.123 0.000 1.034 94 N CA 2.305 55.337 53.050 -0.031 0.000 0.846 94 N CB 0.081 38.578 38.487 0.015 0.000 1.010 94 N HN 0.247 nan 8.380 nan 0.000 0.425 95 V N -0.657 119.107 119.914 -0.250 0.000 3.129 95 V HA 0.147 4.264 4.120 -0.005 0.000 0.259 95 V C 1.185 177.056 176.094 -0.372 0.000 1.116 95 V CA 0.518 62.589 62.300 -0.381 0.000 1.127 95 V CB -0.560 30.861 31.823 -0.669 0.000 0.742 95 V HN 0.138 nan 8.190 nan 0.000 0.474 96 V N -2.988 116.717 119.914 -0.349 0.000 3.167 96 V HA 0.738 4.855 4.120 -0.005 0.000 0.310 96 V C -1.730 174.187 176.094 -0.296 0.000 1.207 96 V CA -0.868 61.228 62.300 -0.340 0.000 1.059 96 V CB 1.959 33.458 31.823 -0.541 0.000 1.079 96 V HN 0.134 nan 8.190 nan 0.000 0.446 97 D N 0.903 121.110 120.400 -0.321 0.000 2.308 97 D HA 0.709 5.346 4.640 -0.005 0.000 0.242 97 D C -1.028 175.076 176.300 -0.327 0.000 1.059 97 D CA 0.228 54.087 54.000 -0.235 0.000 0.830 97 D CB 1.469 42.167 40.800 -0.170 0.000 1.161 97 D HN 0.446 nan 8.370 nan 0.000 0.494 98 F N 0.365 120.284 119.950 -0.052 0.000 2.440 98 F HA 0.387 4.910 4.527 -0.006 0.000 0.328 98 F C 1.579 177.381 175.800 0.004 0.000 1.070 98 F CA -0.664 57.320 58.000 -0.027 0.000 1.011 98 F CB 1.231 40.207 39.000 -0.040 0.000 1.226 98 F HN 0.174 nan 8.300 nan 0.000 0.491 99 T N -2.447 112.286 114.554 0.297 0.000 2.973 99 T HA 0.365 4.712 4.350 -0.005 0.000 0.308 99 T C 0.172 174.976 174.700 0.173 0.000 1.177 99 T CA -0.695 61.536 62.100 0.217 0.000 0.938 99 T CB 0.254 69.282 68.868 0.267 0.000 1.791 99 T HN 0.438 nan 8.240 nan 0.000 0.581 100 T N 1.474 116.114 114.554 0.143 0.000 2.882 100 T HA 0.378 4.725 4.350 -0.005 0.000 0.287 100 T C 0.507 175.261 174.700 0.090 0.000 1.014 100 T CA -0.715 61.438 62.100 0.088 0.000 1.049 100 T CB 0.334 69.251 68.868 0.082 0.000 1.001 100 T HN 0.737 nan 8.240 nan 0.000 0.525 101 R N 1.569 122.077 120.500 0.013 0.000 2.570 101 R HA 0.212 4.549 4.340 -0.005 0.000 0.277 101 R C -0.385 175.958 176.300 0.072 0.000 1.039 101 R CA -0.316 55.759 56.100 -0.042 0.000 1.065 101 R CB -0.124 30.115 30.300 -0.101 0.000 0.964 101 R HN 0.704 nan 8.270 nan 0.000 0.428 105 Y N 1.227 121.163 120.300 -0.607 0.000 2.320 105 Y HA 0.570 5.117 4.550 -0.005 0.000 0.334 105 Y C -0.758 174.864 175.900 -0.462 0.000 1.055 105 Y CA 0.218 57.825 58.100 -0.821 0.000 1.143 105 Y CB 1.006 38.780 38.460 -1.144 0.000 1.193 105 Y HN 0.190 nan 8.280 nan 0.000 0.477 106 S N 3.878 118.859 115.700 -1.198 0.000 2.595 106 S HA 0.589 5.056 4.470 -0.005 0.000 0.281 106 S C -1.439 172.582 174.600 -0.966 0.000 1.117 106 S CA -0.886 56.758 58.200 -0.926 0.000 0.873 106 S CB 1.789 64.712 63.200 -0.462 0.000 1.108 106 S HN 0.484 nan 8.310 nan 0.000 0.477 107 V N 1.955 121.505 119.914 -0.607 0.000 2.407 107 V HA 0.738 4.855 4.120 -0.005 0.000 0.278 107 V C 0.744 176.692 176.094 -0.243 0.000 1.037 107 V CA 0.017 62.087 62.300 -0.383 0.000 0.900 107 V CB 1.036 32.748 31.823 -0.186 0.000 0.983 107 V HN 1.015 nan 8.190 nan 0.000 0.459 108 G N 3.337 112.016 108.800 -0.201 0.000 2.816 108 G HA2 0.711 4.669 3.960 -0.005 0.000 0.288 108 G HA3 0.711 4.669 3.960 -0.005 0.000 0.288 108 G C -1.528 173.290 174.900 -0.138 0.000 1.334 108 G CA -0.619 44.392 45.100 -0.147 0.000 0.978 108 G HN 0.523 nan 8.290 nan 0.000 0.493 109 V N 0.371 120.206 119.914 -0.131 0.000 2.531 109 V HA 0.419 4.536 4.120 -0.005 0.000 0.301 109 V C -0.809 175.190 176.094 -0.158 0.000 1.034 109 V CA -0.689 61.516 62.300 -0.158 0.000 0.865 109 V CB 1.588 33.294 31.823 -0.195 0.000 0.995 109 V HN 0.646 nan 8.190 nan 0.000 0.424 110 L N 6.335 127.461 121.223 -0.162 0.000 2.265 110 L HA 0.555 4.892 4.340 -0.005 0.000 0.288 110 L C -0.633 176.069 176.870 -0.281 0.000 1.058 110 L CA 0.402 55.103 54.840 -0.231 0.000 0.809 110 L CB 0.626 42.532 42.059 -0.254 0.000 1.179 110 L HN 0.406 nan 8.230 nan 0.000 0.429 111 L N 4.452 125.420 121.223 -0.424 0.000 2.286 111 L HA 0.584 4.921 4.340 -0.005 0.000 0.265 111 L C -0.117 176.567 176.870 -0.310 0.000 1.012 111 L CA -0.755 53.792 54.840 -0.489 0.000 0.818 111 L CB 1.648 43.137 42.059 -0.949 0.000 1.337 111 L HN 0.617 nan 8.230 nan 0.000 0.438 112 R N 1.110 121.538 120.500 -0.120 0.000 2.295 112 R HA 0.350 4.687 4.340 -0.005 0.000 0.324 112 R C 0.161 176.558 176.300 0.162 0.000 0.968 112 R CA -0.677 55.476 56.100 0.088 0.000 0.837 112 R CB 0.962 31.331 30.300 0.115 0.000 1.133 112 R HN 0.504 nan 8.270 nan 0.000 0.450 117 I N 3.006 123.664 120.570 0.147 0.000 2.752 117 I HA 0.297 4.464 4.170 -0.005 0.000 0.287 117 I C 1.383 177.576 176.117 0.126 0.000 1.188 117 I CA 1.049 62.414 61.300 0.110 0.000 1.427 117 I CB 0.425 38.476 38.000 0.084 0.000 1.365 117 I HN 0.398 nan 8.210 nan 0.000 0.585 118 Q N 2.502 122.332 119.800 0.050 0.000 2.126 118 Q HA 0.239 4.576 4.340 -0.005 0.000 0.233 118 Q C -0.395 175.612 176.000 0.012 0.000 0.788 118 Q CA -0.059 55.762 55.803 0.030 0.000 0.968 118 Q CB 0.824 29.555 28.738 -0.013 0.000 1.163 118 Q HN 0.856 nan 8.270 nan 0.000 0.471 119 S N -1.932 113.760 115.700 -0.013 0.000 2.615 119 S HA 0.357 4.824 4.470 -0.005 0.000 0.269 119 S C 0.262 174.804 174.600 -0.097 0.000 1.161 119 S CA -0.765 57.407 58.200 -0.047 0.000 0.817 119 S CB 0.433 63.606 63.200 -0.045 0.000 1.131 119 S HN 0.114 nan 8.310 nan 0.000 0.467 120 L N 0.982 122.127 121.223 -0.130 0.000 2.265 120 L HA -0.134 4.203 4.340 -0.005 0.000 0.215 120 L C 2.732 179.485 176.870 -0.196 0.000 1.117 120 L CA 1.276 55.991 54.840 -0.207 0.000 0.782 120 L CB -0.596 41.321 42.059 -0.237 0.000 0.914 120 L HN 0.769 nan 8.230 nan 0.000 0.441 121 Q N -0.308 119.416 119.800 -0.126 0.000 2.046 121 Q HA -0.184 4.153 4.340 -0.005 0.000 0.200 121 Q C 1.769 177.725 176.000 -0.074 0.000 0.975 121 Q CA 1.490 57.240 55.803 -0.089 0.000 0.836 121 Q CB 0.002 28.709 28.738 -0.053 0.000 0.896 121 Q HN 0.523 nan 8.270 nan 0.000 0.428 122 D N 0.764 121.123 120.400 -0.067 0.000 2.117 122 D HA -0.140 4.497 4.640 -0.005 0.000 0.198 122 D C 1.883 178.141 176.300 -0.069 0.000 0.982 122 D CA 0.633 54.606 54.000 -0.046 0.000 0.828 122 D CB -0.088 40.697 40.800 -0.026 0.000 0.967 122 D HN 0.159 nan 8.370 nan 0.000 0.464 123 L N 1.703 122.841 121.223 -0.143 0.000 2.187 123 L HA -0.123 4.214 4.340 -0.005 0.000 0.213 123 L C 1.670 178.367 176.870 -0.288 0.000 1.100 123 L CA 1.627 56.306 54.840 -0.268 0.000 0.765 123 L CB -0.528 41.272 42.059 -0.432 0.000 0.904 123 L HN -0.028 nan 8.230 nan 0.000 0.437 124 S N -2.501 113.092 115.700 -0.178 0.000 2.583 124 S HA 0.144 4.611 4.470 -0.005 0.000 0.239 124 S C 1.109 175.736 174.600 0.044 0.000 0.966 124 S CA -0.473 57.717 58.200 -0.017 0.000 0.973 124 S CB 0.241 63.407 63.200 -0.056 0.000 0.794 124 S HN 0.462 nan 8.310 nan 0.000 0.463 125 K N -0.041 120.378 120.400 0.033 0.000 2.502 125 K HA 0.156 4.473 4.320 -0.005 0.000 0.211 125 K C 0.294 176.925 176.600 0.052 0.000 1.259 125 K CA 0.060 56.369 56.287 0.038 0.000 0.983 125 K CB 0.623 33.132 32.500 0.015 0.000 1.054 125 K HN 0.565 nan 8.250 nan 0.000 0.572 126 Q N -0.271 119.570 119.800 0.068 0.000 2.194 126 Q HA 0.341 4.678 4.340 -0.005 0.000 0.245 126 Q C 0.574 176.648 176.000 0.123 0.000 0.993 126 Q CA -0.355 55.494 55.803 0.077 0.000 0.930 126 Q CB 1.210 29.986 28.738 0.064 0.000 1.238 126 Q HN -0.008 nan 8.270 nan 0.000 0.486 127 T N -5.517 109.098 114.554 0.102 0.000 3.073 127 T HA 0.145 4.492 4.350 -0.005 0.000 0.264 127 T C 0.324 175.078 174.700 0.089 0.000 0.893 127 T CA 0.147 62.306 62.100 0.099 0.000 0.863 127 T CB -0.200 68.701 68.868 0.055 0.000 1.247 127 T HN 0.409 nan 8.240 nan 0.000 0.546 128 D N 2.085 122.534 120.400 0.080 0.000 2.172 128 D HA -0.004 4.633 4.640 -0.005 0.000 0.196 128 D C 0.576 176.931 176.300 0.093 0.000 0.999 128 D CA 1.061 55.105 54.000 0.073 0.000 0.856 128 D CB -0.091 40.748 40.800 0.065 0.000 0.934 128 D HN 0.543 nan 8.370 nan 0.000 0.453 129 I N 2.717 123.359 120.570 0.120 0.000 2.330 129 I HA 0.191 4.358 4.170 -0.005 0.000 0.286 129 I C -2.218 174.027 176.117 0.214 0.000 1.025 129 I CA -2.071 59.318 61.300 0.148 0.000 1.197 129 I CB 1.785 39.859 38.000 0.123 0.000 1.358 129 I HN -0.237 nan 8.210 nan 0.000 0.467 130 P HA 0.117 nan 4.420 nan 0.000 0.272 130 P C -1.517 175.944 177.300 0.268 0.000 1.230 130 P CA 0.225 63.425 63.100 0.168 0.000 0.788 130 P CB 0.646 32.446 31.700 0.167 0.000 0.949 131 Y N -1.950 118.417 120.300 0.111 0.000 2.519 131 Y HA 0.789 5.336 4.550 -0.005 0.000 0.336 131 Y C -0.551 175.423 175.900 0.123 0.000 1.089 131 Y CA -1.012 57.059 58.100 -0.049 0.000 1.025 131 Y CB 1.041 39.432 38.460 -0.114 0.000 1.318 131 Y HN 0.721 nan 8.280 nan 0.000 0.452 132 G N 0.644 109.629 108.800 0.308 0.000 2.682 132 G HA2 0.651 4.608 3.960 -0.005 0.000 0.303 132 G HA3 0.651 4.608 3.960 -0.005 0.000 0.303 132 G C -1.325 173.885 174.900 0.516 0.000 1.341 132 G CA -0.476 44.876 45.100 0.419 0.000 0.784 132 G HN 0.780 nan 8.290 nan 0.000 0.497 133 T N -1.422 113.452 114.554 0.533 0.000 2.555 133 T HA 0.574 4.921 4.350 -0.005 0.000 0.234 133 T C -0.700 174.348 174.700 0.581 0.000 0.837 133 T CA -0.398 62.048 62.100 0.576 0.000 1.163 133 T CB 0.921 70.090 68.868 0.500 0.000 1.556 133 T HN 0.454 nan 8.240 nan 0.000 0.520 134 V N 2.284 122.472 119.914 0.457 0.000 2.350 134 V HA 0.359 4.476 4.120 -0.005 0.000 0.276 134 V C -0.170 176.056 176.094 0.219 0.000 1.028 134 V CA -0.704 61.739 62.300 0.239 0.000 0.860 134 V CB 0.820 32.688 31.823 0.075 0.000 0.990 134 V HN 0.542 nan 8.190 nan 0.000 0.453 135 L N 5.978 127.235 121.223 0.056 0.000 2.615 135 L HA 0.067 4.404 4.340 -0.005 0.000 0.284 135 L C 1.088 177.828 176.870 -0.217 0.000 1.237 135 L CA 1.260 55.969 54.840 -0.219 0.000 0.905 135 L CB -0.522 41.422 42.059 -0.192 0.000 1.149 135 L HN 0.839 nan 8.230 nan 0.000 0.499 136 D N 0.796 120.892 120.400 -0.508 0.000 3.006 136 D HA -0.199 4.438 4.640 -0.005 0.000 0.208 136 D C 0.577 176.951 176.300 0.124 0.000 1.116 136 D CA 1.243 55.164 54.000 -0.132 0.000 0.998 136 D CB -1.218 39.531 40.800 -0.085 0.000 1.124 136 D HN 0.777 nan 8.370 nan 0.000 0.413 137 S N -0.734 115.104 115.700 0.230 0.000 2.626 137 S HA 0.578 5.045 4.470 -0.005 0.000 0.257 137 S C 1.799 176.585 174.600 0.310 0.000 1.288 137 S CA 0.064 58.458 58.200 0.324 0.000 0.980 137 S CB 1.605 65.124 63.200 0.532 0.000 0.975 137 S HN 0.232 nan 8.310 nan 0.000 0.577 138 A N 0.500 123.453 122.820 0.222 0.000 1.892 138 A HA -0.053 4.264 4.320 -0.005 0.000 0.218 138 A C 2.239 179.927 177.584 0.173 0.000 1.188 138 A CA 1.994 54.099 52.037 0.112 0.000 0.631 138 A CB -1.582 17.385 19.000 -0.055 0.000 0.822 138 A HN 0.814 nan 8.150 nan 0.000 0.447 139 V N -1.589 118.452 119.914 0.212 0.000 2.343 139 V HA -0.282 3.835 4.120 -0.005 0.000 0.247 139 V C 2.321 178.639 176.094 0.374 0.000 1.051 139 V CA 2.085 64.546 62.300 0.270 0.000 1.036 139 V CB -1.101 30.886 31.823 0.273 0.000 0.654 139 V HN 0.687 nan 8.190 nan 0.000 0.451 140 Y N 1.184 121.667 120.300 0.305 0.000 2.097 140 Y HA -0.280 4.266 4.550 -0.005 0.000 0.282 140 Y C 2.784 178.821 175.900 0.229 0.000 1.152 140 Y CA 2.034 60.330 58.100 0.327 0.000 1.136 140 Y CB -0.176 38.477 38.460 0.322 0.000 0.975 140 Y HN 0.213 nan 8.280 nan 0.000 0.498 141 Q N -0.931 119.061 119.800 0.320 0.000 2.124 141 Q HA -0.248 4.089 4.340 -0.005 0.000 0.202 141 Q C 2.155 178.131 176.000 -0.039 0.000 0.977 141 Q CA 2.016 57.877 55.803 0.095 0.000 0.850 141 Q CB -0.911 27.905 28.738 0.130 0.000 0.901 141 Q HN 0.694 nan 8.270 nan 0.000 0.429 142 H N 0.570 119.631 119.070 -0.014 0.000 2.321 142 H HA -0.059 4.494 4.556 -0.006 0.000 0.300 142 H C 1.897 177.177 175.328 -0.080 0.000 1.087 142 H CA 1.674 57.691 56.048 -0.051 0.000 1.319 142 H CB 0.070 29.843 29.762 0.018 0.000 1.379 142 H HN -0.011 nan 8.280 nan 0.000 0.501 143 V N 1.088 120.993 119.914 -0.015 0.000 2.427 143 V HA -0.148 3.969 4.120 -0.005 0.000 0.248 143 V C 1.919 177.837 176.094 -0.293 0.000 1.051 143 V CA 1.505 63.834 62.300 0.049 0.000 1.048 143 V CB -0.627 31.350 31.823 0.257 0.000 0.666 143 V HN 0.359 nan 8.190 nan 0.000 0.456 147 G N 1.886 110.546 108.800 -0.233 0.000 2.499 147 G HA2 -0.153 3.804 3.960 -0.005 0.000 0.221 147 G HA3 -0.153 3.804 3.960 -0.005 0.000 0.221 147 G C 0.855 175.696 174.900 -0.100 0.000 1.109 147 G CA 0.815 45.870 45.100 -0.076 0.000 0.749 147 G HN 0.117 nan 8.290 nan 0.000 0.568 148 L N 0.722 121.820 121.223 -0.209 0.000 3.047 148 L HA 0.345 4.682 4.340 -0.005 0.000 0.242 148 L C 1.108 177.909 176.870 -0.115 0.000 1.315 148 L CA -0.634 54.128 54.840 -0.131 0.000 1.042 148 L CB 0.269 42.229 42.059 -0.164 0.000 1.420 148 L HN -0.029 nan 8.230 nan 0.000 0.517 149 N N 1.120 119.758 118.700 -0.103 0.000 2.236 149 N HA 0.219 4.956 4.740 -0.005 0.000 0.195 149 N C -0.969 174.503 175.510 -0.062 0.000 1.048 149 N CA 0.533 53.525 53.050 -0.096 0.000 0.927 149 N CB -0.724 37.697 38.487 -0.110 0.000 1.112 149 N HN 0.213 nan 8.380 nan 0.000 0.482 158 S N 0.903 116.735 115.700 0.220 0.000 2.382 158 S HA -0.114 4.353 4.470 -0.005 0.000 0.228 158 S C 0.856 175.568 174.600 0.186 0.000 1.027 158 S CA 1.124 59.442 58.200 0.197 0.000 0.991 158 S CB -0.207 63.071 63.200 0.129 0.000 0.823 158 S HN 0.377 nan 8.310 nan 0.000 0.469 173 N N 0.506 119.206 118.700 0.001 0.000 2.166 173 N HA 0.206 4.943 4.740 -0.005 0.000 0.213 173 N C 0.406 176.001 175.510 0.141 0.000 1.222 173 N CA 0.193 53.269 53.050 0.044 0.000 0.900 173 N CB 2.117 40.637 38.487 0.054 0.000 1.055 173 N HN 0.027 nan 8.380 nan 0.000 0.515 174 V N 1.424 121.418 119.914 0.133 0.000 3.743 174 V HA 0.522 4.639 4.120 -0.005 0.000 0.274 174 V C 0.450 176.596 176.094 0.087 0.000 1.001 174 V CA -0.325 62.101 62.300 0.210 0.000 0.890 174 V CB 0.800 32.762 31.823 0.231 0.000 1.225 174 V HN 0.195 nan 8.190 nan 0.000 0.411 175 L N -2.248 119.022 121.223 0.080 0.000 2.977 175 L HA 0.577 4.914 4.340 -0.005 0.000 0.310 175 L C -1.597 175.261 176.870 -0.020 0.000 0.832 175 L CA -0.748 54.080 54.840 -0.019 0.000 1.090 175 L CB 1.482 43.480 42.059 -0.101 0.000 1.684 175 L HN 0.536 nan 8.230 nan 0.000 0.348 176 E N -0.302 119.856 120.200 -0.070 0.000 2.923 176 E HA 0.570 4.917 4.350 -0.005 0.000 0.266 176 E C -0.399 176.138 176.600 -0.105 0.000 1.157 176 E CA 0.132 56.494 56.400 -0.063 0.000 0.795 176 E CB 1.558 31.237 29.700 -0.035 0.000 1.454 176 E HN 0.669 nan 8.360 nan 0.000 0.386 177 S N 1.863 117.412 115.700 -0.251 0.000 3.148 177 S HA -0.063 4.404 4.470 -0.005 0.000 0.246 177 S C 1.273 175.654 174.600 -0.365 0.000 1.041 177 S CA 0.323 58.298 58.200 -0.375 0.000 0.813 177 S CB 0.190 63.233 63.200 -0.261 0.000 0.813 177 S HN 0.219 nan 8.310 nan 0.000 0.546 178 Q N 1.988 121.684 119.800 -0.174 0.000 2.170 178 Q HA 0.264 4.601 4.340 -0.005 0.000 0.203 178 Q C 2.201 178.099 176.000 -0.169 0.000 0.976 178 Q CA 1.637 57.373 55.803 -0.112 0.000 0.858 178 Q CB -0.821 27.904 28.738 -0.021 0.000 0.907 178 Q HN 0.631 nan 8.270 nan 0.000 0.433 179 A N 0.386 123.087 122.820 -0.197 0.000 1.908 179 A HA -0.144 4.173 4.320 -0.005 0.000 0.218 179 A C 2.305 179.719 177.584 -0.284 0.000 1.181 179 A CA 1.850 53.773 52.037 -0.190 0.000 0.627 179 A CB -1.314 17.579 19.000 -0.179 0.000 0.818 179 A HN 0.462 nan 8.150 nan 0.000 0.445 180 G N -0.215 108.252 108.800 -0.555 0.000 2.402 180 G HA2 -0.121 3.837 3.960 -0.005 0.000 0.216 180 G HA3 -0.121 3.837 3.960 -0.005 0.000 0.216 180 G C 1.435 176.024 174.900 -0.518 0.000 1.162 180 G CA 0.981 45.606 45.100 -0.791 0.000 0.777 180 G HN 0.355 nan 8.290 nan 0.000 0.539 181 I N 0.808 121.091 120.570 -0.479 0.000 2.151 181 I HA -0.196 3.971 4.170 -0.005 0.000 0.243 181 I C 2.742 178.835 176.117 -0.039 0.000 1.080 181 I CA 1.376 62.558 61.300 -0.196 0.000 1.339 181 I CB -0.921 37.035 38.000 -0.074 0.000 1.039 181 I HN 0.281 nan 8.210 nan 0.000 0.409 182 Q N 0.936 120.711 119.800 -0.040 0.000 2.167 182 Q HA -0.190 4.147 4.340 -0.005 0.000 0.202 182 Q C 2.117 178.128 176.000 0.019 0.000 0.970 182 Q CA 1.126 56.930 55.803 0.001 0.000 0.855 182 Q CB 0.105 28.867 28.738 0.040 0.000 0.911 182 Q HN 0.378 nan 8.270 nan 0.000 0.438 183 K N 0.055 120.467 120.400 0.020 0.000 2.020 183 K HA -0.130 4.187 4.320 -0.005 0.000 0.212 183 K C 2.189 178.892 176.600 0.171 0.000 1.050 183 K CA 1.501 57.832 56.287 0.074 0.000 0.929 183 K CB -0.703 31.822 32.500 0.041 0.000 0.714 183 K HN 0.151 nan 8.250 nan 0.000 0.443 184 V N 1.561 121.609 119.914 0.224 0.000 2.392 184 V HA -0.256 3.861 4.120 -0.005 0.000 0.249 184 V C 2.513 178.752 176.094 0.242 0.000 1.059 184 V CA 1.863 64.305 62.300 0.237 0.000 1.051 184 V CB -0.508 31.414 31.823 0.164 0.000 0.658 184 V HN 0.357 nan 8.190 nan 0.000 0.455 185 K N -0.442 120.052 120.400 0.157 0.000 2.001 185 K HA -0.126 4.191 4.320 -0.005 0.000 0.208 185 K C 1.135 177.538 176.600 -0.328 0.000 1.048 185 K CA 1.621 57.766 56.287 -0.237 0.000 0.932 185 K CB -0.028 32.106 32.500 -0.610 0.000 0.715 185 K HN 0.571 nan 8.250 nan 0.000 0.437 186 Y N -0.517 119.833 120.300 0.083 0.000 2.734 186 Y HA 0.434 4.981 4.550 -0.005 0.000 0.278 186 Y C 0.296 176.225 175.900 0.049 0.000 1.108 186 Y CA -0.521 57.607 58.100 0.046 0.000 1.211 186 Y CB 1.248 39.723 38.460 0.026 0.000 1.182 186 Y HN 0.095 nan 8.280 nan 0.000 0.547 187 G N -0.015 108.887 108.800 0.169 0.000 2.495 187 G HA2 0.206 4.163 3.960 -0.005 0.000 0.294 187 G HA3 0.206 4.163 3.960 -0.005 0.000 0.294 187 G C -1.845 173.140 174.900 0.142 0.000 1.397 187 G CA -1.263 43.917 45.100 0.135 0.000 0.790 187 G HN 0.026 nan 8.290 nan 0.000 0.486 188 N N -0.463 118.318 118.700 0.135 0.000 2.469 188 N HA 0.572 5.309 4.740 -0.005 0.000 0.239 188 N C -1.339 174.321 175.510 0.251 0.000 1.053 188 N CA -0.310 52.834 53.050 0.156 0.000 0.937 188 N CB 0.313 38.871 38.487 0.119 0.000 1.163 188 N HN 0.645 nan 8.380 nan 0.000 0.509 189 Y N 2.333 122.677 120.300 0.072 0.000 2.457 189 Y HA 0.466 5.013 4.550 -0.005 0.000 0.322 189 Y C -1.832 174.127 175.900 0.099 0.000 1.218 189 Y CA -1.096 57.055 58.100 0.086 0.000 1.116 189 Y CB 0.558 39.054 38.460 0.061 0.000 1.335 189 Y HN 0.545 nan 8.280 nan 0.000 0.452 190 A N 5.176 127.766 122.820 -0.384 0.000 2.312 190 A HA 0.730 5.047 4.320 -0.005 0.000 0.326 190 A C -2.046 175.187 177.584 -0.584 0.000 1.172 190 A CA -0.443 51.388 52.037 -0.343 0.000 0.821 190 A CB 0.563 19.458 19.000 -0.175 0.000 1.166 190 A HN 0.656 nan 8.150 nan 0.000 0.493 191 F N 3.431 123.099 119.950 -0.470 0.000 2.403 191 F HA 0.516 5.041 4.527 -0.004 0.000 0.355 191 F C -0.495 175.260 175.800 -0.076 0.000 1.119 191 F CA -1.186 56.632 58.000 -0.303 0.000 1.007 191 F CB 1.358 40.255 39.000 -0.170 0.000 1.194 191 F HN 0.307 nan 8.300 nan 0.000 0.443 192 V N 7.125 126.892 119.914 -0.245 0.000 2.461 192 V HA 0.295 4.412 4.120 -0.005 0.000 0.275 192 V C -0.189 175.677 176.094 -0.380 0.000 1.047 192 V CA -0.309 61.857 62.300 -0.222 0.000 0.955 192 V CB 0.664 32.484 31.823 -0.005 0.000 0.988 192 V HN 0.889 nan 8.190 nan 0.000 0.471 193 W N 2.748 123.725 121.300 -0.538 0.000 2.743 193 W HA 0.184 4.842 4.660 -0.004 0.000 0.434 193 W C -1.385 175.027 176.519 -0.178 0.000 1.048 193 W CA -0.683 56.397 57.345 -0.442 0.000 1.170 193 W CB 1.361 30.325 29.460 -0.826 0.000 1.466 193 W HN 0.516 nan 8.180 nan 0.000 0.596 194 D N 2.090 122.051 120.400 -0.732 0.000 2.451 194 D HA 0.184 4.821 4.640 -0.005 0.000 0.254 194 D C 1.054 177.287 176.300 -0.112 0.000 1.204 194 D CA 1.175 54.935 54.000 -0.401 0.000 0.896 194 D CB 1.623 42.219 40.800 -0.340 0.000 1.136 194 D HN 0.469 nan 8.370 nan 0.000 0.499 195 A N 4.329 127.041 122.820 -0.179 0.000 1.972 195 A HA -0.065 4.252 4.320 -0.005 0.000 0.219 195 A C 2.119 179.710 177.584 0.013 0.000 1.169 195 A CA 1.752 53.731 52.037 -0.096 0.000 0.635 195 A CB -0.306 18.576 19.000 -0.196 0.000 0.810 195 A HN 0.675 nan 8.150 nan 0.000 0.446 196 A N -0.627 122.241 122.820 0.080 0.000 1.929 196 A HA 0.109 4.426 4.320 -0.005 0.000 0.216 196 A C 2.199 180.097 177.584 0.523 0.000 1.176 196 A CA 1.500 53.620 52.037 0.138 0.000 0.628 196 A CB -0.744 18.379 19.000 0.205 0.000 0.816 196 A HN 0.320 nan 8.150 nan 0.000 0.444 197 V N 0.406 120.618 119.914 0.496 0.000 2.237 197 V HA -0.269 3.848 4.120 -0.005 0.000 0.245 197 V C 2.572 178.947 176.094 0.469 0.000 1.046 197 V CA 1.962 64.579 62.300 0.528 0.000 1.007 197 V CB -0.927 31.215 31.823 0.532 0.000 0.638 197 V HN 0.565 nan 8.190 nan 0.000 0.445 198 L N -0.055 121.386 121.223 0.363 0.000 1.978 198 L HA -0.286 4.051 4.340 -0.005 0.000 0.218 198 L C 2.727 179.743 176.870 0.244 0.000 1.075 198 L CA 2.386 57.379 54.840 0.254 0.000 0.767 198 L CB -0.777 41.364 42.059 0.138 0.000 0.890 198 L HN 0.437 nan 8.230 nan 0.000 0.434 199 E N -0.275 120.080 120.200 0.259 0.000 2.114 199 E HA -0.315 4.032 4.350 -0.005 0.000 0.199 199 E C 2.022 178.857 176.600 0.393 0.000 1.008 199 E CA 1.821 58.395 56.400 0.291 0.000 0.810 199 E CB -0.473 29.385 29.700 0.262 0.000 0.739 199 E HN 0.459 nan 8.360 nan 0.000 0.456 200 Y N -0.154 120.372 120.300 0.376 0.000 2.163 200 Y HA -0.155 4.392 4.550 -0.005 0.000 0.288 200 Y C 2.227 178.231 175.900 0.173 0.000 1.136 200 Y CA 1.710 59.936 58.100 0.210 0.000 1.147 200 Y CB -0.518 38.020 38.460 0.130 0.000 0.987 200 Y HN -0.036 nan 8.280 nan 0.000 0.509 201 V N 0.532 120.635 119.914 0.314 0.000 2.282 201 V HA -0.412 3.705 4.120 -0.005 0.000 0.249 201 V C 2.606 178.812 176.094 0.185 0.000 1.057 201 V CA 1.982 64.412 62.300 0.217 0.000 1.032 201 V CB -1.559 30.388 31.823 0.206 0.000 0.645 201 V HN 0.604 nan 8.190 nan 0.000 0.447 202 A N -0.117 122.819 122.820 0.192 0.000 1.835 202 A HA -0.203 4.114 4.320 -0.005 0.000 0.215 202 A C 2.142 179.811 177.584 0.142 0.000 1.199 202 A CA 2.145 54.331 52.037 0.248 0.000 0.615 202 A CB -0.685 18.439 19.000 0.206 0.000 0.838 202 A HN 0.468 nan 8.150 nan 0.000 0.444 203 I N 0.393 121.005 120.570 0.069 0.000 2.143 203 I HA -0.307 3.860 4.170 -0.005 0.000 0.245 203 I C 0.860 176.923 176.117 -0.090 0.000 1.068 203 I CA 1.538 62.831 61.300 -0.012 0.000 1.326 203 I CB -0.475 37.501 38.000 -0.041 0.000 1.028 203 I HN 0.378 nan 8.210 nan 0.000 0.412 204 N N 1.122 119.702 118.700 -0.200 0.000 2.389 204 N HA 0.004 4.741 4.740 -0.005 0.000 0.237 204 N C -0.178 175.285 175.510 -0.078 0.000 1.148 204 N CA 0.123 53.048 53.050 -0.209 0.000 0.854 204 N CB -0.111 38.109 38.487 -0.446 0.000 1.115 204 N HN 0.290 nan 8.380 nan 0.000 0.492 205 D N 1.962 122.356 120.400 -0.011 0.000 2.295 205 D HA 0.109 4.746 4.640 -0.005 0.000 0.248 205 D C -1.136 175.142 176.300 -0.036 0.000 1.154 205 D CA -1.921 52.081 54.000 0.002 0.000 0.857 205 D CB 1.899 42.699 40.800 0.000 0.000 1.117 205 D HN 0.059 nan 8.370 nan 0.000 0.468 206 P HA -0.158 nan 4.420 nan 0.000 0.217 206 P C 0.593 177.870 177.300 -0.038 0.000 1.148 206 P CA 1.024 64.109 63.100 -0.025 0.000 0.834 206 P CB 0.557 32.253 31.700 -0.007 0.000 0.783 207 D N -2.114 118.244 120.400 -0.069 0.000 2.398 207 D HA 0.065 4.702 4.640 -0.005 0.000 0.210 207 D C -0.281 175.962 176.300 -0.095 0.000 1.094 207 D CA -0.264 53.691 54.000 -0.075 0.000 0.839 207 D CB 0.008 40.759 40.800 -0.082 0.000 0.963 207 D HN -0.037 nan 8.370 nan 0.000 0.506 208 c N 1.367 119.908 118.600 -0.098 0.000 3.727 208 c HA -0.154 4.413 4.570 -0.005 0.000 0.293 208 c C 1.772 175.796 174.090 -0.111 0.000 1.339 208 c CA 0.765 57.052 56.329 -0.069 0.000 2.150 208 c CB -2.858 39.638 42.510 -0.022 0.000 1.383 208 c HN 0.373 nan 8.230 nan 0.000 0.614 209 S N -2.204 113.319 115.700 -0.295 0.000 2.556 209 S HA 0.386 4.853 4.470 -0.005 0.000 0.216 209 S C 0.068 174.496 174.600 -0.287 0.000 0.970 209 S CA 0.035 58.021 58.200 -0.357 0.000 0.912 209 S CB 0.158 63.022 63.200 -0.562 0.000 0.790 209 S HN 0.667 nan 8.310 nan 0.000 0.504 210 F N 1.578 121.545 119.950 0.029 0.000 2.523 210 F HA 0.688 5.213 4.527 -0.004 0.000 0.329 210 F C -0.417 175.448 175.800 0.108 0.000 1.061 210 F CA -1.626 56.382 58.000 0.014 0.000 0.967 210 F CB 1.487 40.485 39.000 -0.004 0.000 1.218 210 F HN 0.217 nan 8.300 nan 0.000 0.480 211 Y N -1.242 119.207 120.300 0.249 0.000 2.552 211 Y HA 0.708 5.255 4.550 -0.005 0.000 0.337 211 Y C -1.329 174.620 175.900 0.082 0.000 1.094 211 Y CA -1.274 56.903 58.100 0.128 0.000 1.028 211 Y CB 1.087 39.597 38.460 0.084 0.000 1.321 211 Y HN 0.488 nan 8.280 nan 0.000 0.456 212 T N 3.294 117.999 114.554 0.251 0.000 2.942 212 T HA 0.797 5.144 4.350 -0.005 0.000 0.289 212 T C -0.445 174.350 174.700 0.158 0.000 1.044 212 T CA -0.223 61.941 62.100 0.106 0.000 1.023 212 T CB 1.698 70.604 68.868 0.063 0.000 1.123 212 T HN 1.154 nan 8.240 nan 0.000 0.512 217 V N -0.435 119.441 119.914 -0.063 0.000 3.643 217 V HA 0.252 4.369 4.120 -0.005 0.000 0.520 217 V C -0.138 175.889 176.094 -0.111 0.000 0.682 217 V CA 0.052 62.320 62.300 -0.054 0.000 2.076 217 V CB -1.534 30.294 31.823 0.008 0.000 2.490 217 V HN 2.027 nan 8.190 nan 0.000 0.513 218 A N 1.104 123.859 122.820 -0.108 0.000 2.457 218 A HA 0.732 5.049 4.320 -0.005 0.000 0.283 218 A C 0.095 177.605 177.584 -0.124 0.000 1.166 218 A CA 0.335 52.281 52.037 -0.151 0.000 0.740 218 A CB 1.279 20.192 19.000 -0.145 0.000 1.181 218 A HN 1.101 nan 8.150 nan 0.000 0.446 219 D N 1.850 122.169 120.400 -0.137 0.000 2.277 219 D HA 0.025 4.662 4.640 -0.005 0.000 0.208 219 D C 1.079 177.309 176.300 -0.118 0.000 0.962 219 D CA 1.715 55.656 54.000 -0.099 0.000 0.865 219 D CB 0.245 40.989 40.800 -0.093 0.000 0.939 219 D HN 0.764 nan 8.370 nan 0.000 0.510 220 R N -2.940 117.474 120.500 -0.143 0.000 3.808 220 R HA 0.584 4.921 4.340 -0.005 0.000 0.256 220 R C -0.821 175.339 176.300 -0.234 0.000 0.977 220 R CA -0.844 55.143 56.100 -0.188 0.000 0.804 220 R CB 0.270 30.429 30.300 -0.234 0.000 1.731 220 R HN -0.073 nan 8.270 nan 0.000 0.393 221 G N -0.455 108.150 108.800 -0.324 0.000 2.646 221 G HA2 0.518 4.475 3.960 -0.005 0.000 0.291 221 G HA3 0.518 4.475 3.960 -0.005 0.000 0.291 221 G C -1.941 172.676 174.900 -0.471 0.000 1.445 221 G CA -0.809 44.060 45.100 -0.385 0.000 0.814 221 G HN 0.266 nan 8.290 nan 0.000 0.495 222 Y N 0.159 120.224 120.300 -0.391 0.000 2.442 222 Y HA 0.503 5.051 4.550 -0.004 0.000 0.330 222 Y C 1.178 176.675 175.900 -0.672 0.000 1.129 222 Y CA 0.838 58.594 58.100 -0.573 0.000 1.365 222 Y CB 1.461 39.521 38.460 -0.666 0.000 1.233 222 Y HN 0.695 nan 8.280 nan 0.000 0.529 223 G N 2.356 111.017 108.800 -0.232 0.000 3.042 223 G HA2 0.740 4.697 3.960 -0.005 0.000 0.278 223 G HA3 0.740 4.697 3.960 -0.005 0.000 0.278 223 G C -1.506 173.634 174.900 0.401 0.000 1.371 223 G CA -0.988 44.131 45.100 0.031 0.000 1.009 223 G HN 0.519 nan 8.290 nan 0.000 0.523 224 I N 0.933 121.790 120.570 0.479 0.000 2.418 224 I HA 0.535 4.702 4.170 -0.005 0.000 0.287 224 I C 0.293 176.565 176.117 0.259 0.000 1.008 224 I CA -0.754 60.762 61.300 0.359 0.000 1.104 224 I CB 1.897 40.080 38.000 0.305 0.000 1.264 224 I HN 0.565 nan 8.210 nan 0.000 0.438 225 A N 7.574 130.418 122.820 0.041 0.000 2.312 225 A HA 0.947 5.264 4.320 -0.005 0.000 0.328 225 A C -0.802 176.645 177.584 -0.228 0.000 1.158 225 A CA -0.384 51.459 52.037 -0.323 0.000 0.821 225 A CB 0.984 19.620 19.000 -0.606 0.000 1.170 225 A HN 0.661 nan 8.150 nan 0.000 0.490 226 L N 0.475 121.529 121.223 -0.281 0.000 2.350 226 L HA 0.445 4.782 4.340 -0.005 0.000 0.260 226 L C 0.056 176.797 176.870 -0.216 0.000 1.015 226 L CA -0.924 53.783 54.840 -0.221 0.000 0.821 226 L CB 2.028 43.952 42.059 -0.225 0.000 1.370 226 L HN 0.869 nan 8.230 nan 0.000 0.416 227 Q N 0.017 119.726 119.800 -0.152 0.000 2.311 227 Q HA 0.122 4.459 4.340 -0.005 0.000 0.272 227 Q C -0.228 175.715 176.000 -0.095 0.000 1.012 227 Q CA -0.523 55.212 55.803 -0.114 0.000 0.891 227 Q CB 0.331 29.033 28.738 -0.061 0.000 1.201 227 Q HN 0.559 nan 8.270 nan 0.000 0.391 228 H N 2.488 121.452 119.070 -0.177 0.000 3.188 228 H HA -0.055 4.497 4.556 -0.006 0.000 0.255 228 H C 1.198 176.459 175.328 -0.112 0.000 0.815 228 H CA 2.090 58.047 56.048 -0.151 0.000 1.436 228 H CB -0.407 29.269 29.762 -0.144 0.000 1.378 228 H HN 1.009 nan 8.280 nan 0.000 0.510 229 G N 3.152 111.616 108.800 -0.560 0.000 2.132 229 G HA2 -0.314 3.643 3.960 -0.005 0.000 0.234 229 G HA3 -0.314 3.643 3.960 -0.005 0.000 0.234 229 G C 0.451 175.202 174.900 -0.248 0.000 0.989 229 G CA 0.372 45.204 45.100 -0.446 0.000 0.676 229 G HN 0.957 nan 8.290 nan 0.000 0.522 230 S N 0.831 116.408 115.700 -0.204 0.000 2.563 230 S HA 0.420 4.887 4.470 -0.005 0.000 0.284 230 S C -0.011 174.460 174.600 -0.214 0.000 1.331 230 S CA 0.091 58.197 58.200 -0.156 0.000 1.047 230 S CB 1.050 64.181 63.200 -0.115 0.000 0.859 230 S HN 0.270 nan 8.310 nan 0.000 0.514 231 P HA 0.139 nan 4.420 nan 0.000 0.255 231 P C -0.064 176.912 177.300 -0.541 0.000 1.248 231 P CA 0.377 63.222 63.100 -0.425 0.000 0.807 231 P CB -0.099 31.300 31.700 -0.502 0.000 1.150 232 Y N -0.495 119.590 120.300 -0.359 0.000 2.507 232 Y HA 0.252 4.799 4.550 -0.005 0.000 0.263 232 Y C 2.831 178.392 175.900 -0.566 0.000 1.093 232 Y CA -0.183 57.576 58.100 -0.569 0.000 1.285 232 Y CB -0.397 37.425 38.460 -1.063 0.000 1.115 232 Y HN -0.204 nan 8.280 nan 0.000 0.533 233 R N 1.090 121.436 120.500 -0.257 0.000 2.112 233 R HA -0.266 4.071 4.340 -0.005 0.000 0.242 233 R C 1.652 177.967 176.300 0.025 0.000 1.137 233 R CA 2.472 58.503 56.100 -0.115 0.000 0.944 233 R CB -0.480 29.765 30.300 -0.091 0.000 0.857 233 R HN 0.287 nan 8.270 nan 0.000 0.435 234 D N -0.477 119.922 120.400 -0.001 0.000 2.088 234 D HA -0.135 4.502 4.640 -0.005 0.000 0.191 234 D C 1.922 178.291 176.300 0.114 0.000 0.992 234 D CA 1.896 55.922 54.000 0.042 0.000 0.831 234 D CB -0.092 40.710 40.800 0.003 0.000 0.973 234 D HN 0.149 nan 8.370 nan 0.000 0.447 235 V N 0.465 120.469 119.914 0.149 0.000 2.594 235 V HA -0.187 3.930 4.120 -0.005 0.000 0.253 235 V C 2.277 178.581 176.094 0.350 0.000 1.069 235 V CA 1.003 63.443 62.300 0.233 0.000 1.082 235 V CB -0.653 31.332 31.823 0.271 0.000 0.680 235 V HN 0.113 nan 8.190 nan 0.000 0.469 236 F N 1.183 121.186 119.950 0.088 0.000 2.113 236 F HA -0.107 4.417 4.527 -0.005 0.000 0.297 236 F C 2.710 178.546 175.800 0.060 0.000 1.103 236 F CA 1.501 59.550 58.000 0.082 0.000 1.248 236 F CB -1.015 38.024 39.000 0.065 0.000 0.999 236 F HN 0.064 nan 8.300 nan 0.000 0.475 237 S N -0.435 115.420 115.700 0.259 0.000 2.382 237 S HA -0.226 4.241 4.470 -0.005 0.000 0.228 237 S C 1.949 176.607 174.600 0.096 0.000 1.027 237 S CA 1.177 59.469 58.200 0.153 0.000 0.991 237 S CB -0.385 62.888 63.200 0.121 0.000 0.823 237 S HN 0.451 nan 8.310 nan 0.000 0.469 238 Q N 0.501 120.356 119.800 0.092 0.000 2.030 238 Q HA -0.097 4.240 4.340 -0.005 0.000 0.204 238 Q C 2.378 178.375 176.000 -0.006 0.000 0.986 238 Q CA 1.053 56.884 55.803 0.046 0.000 0.843 238 Q CB -0.178 28.595 28.738 0.057 0.000 0.904 238 Q HN 0.263 nan 8.270 nan 0.000 0.420 239 R N 0.425 120.910 120.500 -0.024 0.000 2.120 239 R HA -0.072 4.265 4.340 -0.005 0.000 0.234 239 R C 2.104 178.350 176.300 -0.091 0.000 1.123 239 R CA 1.044 57.067 56.100 -0.129 0.000 0.975 239 R CB -0.640 29.571 30.300 -0.149 0.000 0.866 239 R HN 0.394 nan 8.270 nan 0.000 0.446 240 I N 0.570 121.125 120.570 -0.025 0.000 2.233 240 I HA -0.240 3.927 4.170 -0.005 0.000 0.243 240 I C 2.180 178.314 176.117 0.027 0.000 1.093 240 I CA 0.969 62.275 61.300 0.009 0.000 1.380 240 I CB -0.262 37.782 38.000 0.075 0.000 1.067 240 I HN 0.023 nan 8.210 nan 0.000 0.413 241 L N 0.332 121.572 121.223 0.028 0.000 2.042 241 L HA -0.233 4.104 4.340 -0.005 0.000 0.210 241 L C 2.588 179.463 176.870 0.007 0.000 1.076 241 L CA 1.328 56.184 54.840 0.027 0.000 0.749 241 L CB -0.573 41.500 42.059 0.024 0.000 0.893 241 L HN 0.225 nan 8.230 nan 0.000 0.432 242 E N 0.758 120.943 120.200 -0.024 0.000 2.077 242 E HA -0.194 4.153 4.350 -0.005 0.000 0.193 242 E C 2.159 178.740 176.600 -0.032 0.000 0.989 242 E CA 1.372 57.745 56.400 -0.045 0.000 0.800 242 E CB -0.278 29.358 29.700 -0.107 0.000 0.746 242 E HN 0.378 nan 8.360 nan 0.000 0.452 243 L N 0.082 121.285 121.223 -0.034 0.000 2.131 243 L HA -0.186 4.151 4.340 -0.005 0.000 0.210 243 L C 2.646 179.540 176.870 0.041 0.000 1.092 243 L CA 1.342 56.180 54.840 -0.004 0.000 0.759 243 L CB -0.323 41.729 42.059 -0.011 0.000 0.903 243 L HN 0.240 nan 8.230 nan 0.000 0.435 244 Q N -0.571 119.260 119.800 0.051 0.000 2.062 244 Q HA -0.194 4.143 4.340 -0.005 0.000 0.196 244 Q C 2.128 178.159 176.000 0.051 0.000 0.967 244 Q CA 1.208 57.055 55.803 0.073 0.000 0.832 244 Q CB -0.010 28.777 28.738 0.080 0.000 0.899 244 Q HN 0.524 nan 8.270 nan 0.000 0.442 245 Q N -0.087 119.732 119.800 0.032 0.000 2.435 245 Q HA -0.058 4.279 4.340 -0.005 0.000 0.207 245 Q C 1.969 177.981 176.000 0.019 0.000 0.956 245 Q CA 1.166 56.983 55.803 0.023 0.000 0.917 245 Q CB 0.258 29.005 28.738 0.016 0.000 0.997 245 Q HN 0.294 nan 8.270 nan 0.000 0.497 246 S N -1.713 113.998 115.700 0.019 0.000 2.470 246 S HA 0.179 4.646 4.470 -0.005 0.000 0.222 246 S C 1.520 176.135 174.600 0.025 0.000 1.024 246 S CA 0.562 58.771 58.200 0.016 0.000 0.931 246 S CB 0.613 63.818 63.200 0.008 0.000 0.791 246 S HN 0.435 nan 8.310 nan 0.000 0.513 247 G N 0.819 109.642 108.800 0.038 0.000 2.184 247 G HA2 -0.153 3.804 3.960 -0.005 0.000 0.206 247 G HA3 -0.153 3.804 3.960 -0.005 0.000 0.206 247 G C -0.312 174.628 174.900 0.065 0.000 0.995 247 G CA -0.003 45.126 45.100 0.048 0.000 0.651 247 G HN 0.521 nan 8.290 nan 0.000 0.511 251 I N 1.858 122.522 120.570 0.158 0.000 2.208 251 I HA -0.213 3.954 4.170 -0.005 0.000 0.245 251 I C 2.453 178.697 176.117 0.210 0.000 1.097 251 I CA 1.217 62.602 61.300 0.141 0.000 1.363 251 I CB -0.179 37.880 38.000 0.098 0.000 1.051 251 I HN -0.023 nan 8.210 nan 0.000 0.413 252 L N 0.195 121.591 121.223 0.288 0.000 2.109 252 L HA -0.163 4.174 4.340 -0.005 0.000 0.207 252 L C 2.523 179.738 176.870 0.574 0.000 1.086 252 L CA 1.306 56.407 54.840 0.436 0.000 0.760 252 L CB -0.543 41.815 42.059 0.498 0.000 0.910 252 L HN 0.168 nan 8.230 nan 0.000 0.437 253 K N -0.763 119.927 120.400 0.484 0.000 2.097 253 K HA -0.228 4.089 4.320 -0.005 0.000 0.206 253 K C 2.109 178.941 176.600 0.387 0.000 1.049 253 K CA 1.335 57.855 56.287 0.388 0.000 0.933 253 K CB -0.213 32.400 32.500 0.188 0.000 0.717 253 K HN 0.228 nan 8.250 nan 0.000 0.442 254 H N 1.277 120.456 119.070 0.183 0.000 2.421 254 H HA -0.033 4.520 4.556 -0.005 0.000 0.298 254 H C 1.525 176.837 175.328 -0.026 0.000 1.087 254 H CA 1.583 57.689 56.048 0.096 0.000 1.330 254 H CB 0.272 30.064 29.762 0.051 0.000 1.388 254 H HN 0.037 nan 8.280 nan 0.000 0.526 255 K N -0.815 119.506 120.400 -0.131 0.000 2.103 255 K HA -0.181 4.136 4.320 -0.005 0.000 0.207 255 K C 1.181 177.255 176.600 -0.877 0.000 1.048 255 K CA 1.778 57.723 56.287 -0.571 0.000 0.930 255 K CB -0.079 31.929 32.500 -0.820 0.000 0.716 255 K HN 0.470 nan 8.250 nan 0.000 0.444 256 W N -1.671 119.504 121.300 -0.209 0.000 2.993 256 W HA 0.145 4.802 4.660 -0.005 0.000 0.290 256 W C 0.248 176.408 176.519 -0.599 0.000 1.203 256 W CA -0.648 56.394 57.345 -0.505 0.000 1.582 256 W CB 0.554 29.420 29.460 -0.990 0.000 1.033 256 W HN -0.014 nan 8.180 nan 0.000 0.594 257 W N 3.065 124.384 121.300 0.033 0.000 2.036 257 W HA 0.299 4.956 4.660 -0.004 0.000 0.294 257 W C -2.839 173.590 176.519 -0.150 0.000 0.948 257 W CA -1.533 55.803 57.345 -0.016 0.000 1.774 257 W CB 0.326 29.778 29.460 -0.012 0.000 1.950 257 W HN -0.350 nan 8.180 nan 0.000 0.384 258 P HA 0.238 nan 4.420 nan 0.000 0.301 258 P C -0.051 177.203 177.300 -0.077 0.000 1.348 258 P CA -0.258 62.590 63.100 -0.420 0.000 0.826 258 P CB 2.068 33.258 31.700 -0.850 0.000 0.945 259 K N 3.387 123.830 120.400 0.071 0.000 3.041 259 K HA 0.149 4.466 4.320 -0.005 0.000 0.243 259 K C 0.358 177.018 176.600 0.099 0.000 1.167 259 K CA -0.097 56.239 56.287 0.083 0.000 1.235 259 K CB -0.545 32.009 32.500 0.090 0.000 1.205 259 K HN 0.325 nan 8.250 nan 0.000 0.448 260 N N 0.764 119.522 118.700 0.096 0.000 2.839 260 N HA 0.101 4.838 4.740 -0.005 0.000 0.314 260 N C -0.195 175.346 175.510 0.051 0.000 1.449 260 N CA 0.079 53.201 53.050 0.120 0.000 1.050 260 N CB 1.086 39.725 38.487 0.254 0.000 1.364 260 N HN 0.558 nan 8.380 nan 0.000 0.512 261 G N 0.295 109.113 108.800 0.031 0.000 2.013 261 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.076 261 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.076 261 G C 0.427 175.330 174.900 0.005 0.000 1.053 261 G CA -0.187 44.922 45.100 0.014 0.000 1.230 261 G HN 0.322 nan 8.290 nan 0.000 0.431 262 Q N -0.216 119.580 119.800 -0.007 0.000 2.463 262 Q HA -0.389 3.948 4.340 -0.005 0.000 0.231 262 Q C 1.843 177.842 176.000 -0.002 0.000 1.097 262 Q CA 2.633 58.429 55.803 -0.012 0.000 0.992 262 Q CB -1.286 27.435 28.738 -0.029 0.000 0.999 262 Q HN 0.668 nan 8.270 nan 0.000 0.536 263 c N -0.367 118.237 118.600 0.007 0.000 2.050 263 c HA 0.685 5.252 4.570 -0.005 0.000 0.222 263 c C 0.611 174.721 174.090 0.034 0.000 2.975 263 c CA 0.186 56.528 56.329 0.022 0.000 1.922 263 c CB 0.581 43.113 42.510 0.036 0.000 2.650 263 c HN 0.874 nan 8.230 nan 0.000 0.318 264 D N 0.000 120.433 120.400 0.055 0.000 6.856 264 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 264 D CA 0.000 nan 54.000 nan 0.000 0.868 264 D CB 0.000 nan 40.800 nan 0.000 0.688 264 D HN 0.000 nan 8.370 nan 0.000 0.683