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 1sr4_1_B DATA FIRST_RESID 23 DATA SEQUENCE NLSDFKVATW NLQGSSAVNE SKWNINVRQL LSGEQGADIL MVQEAGSLPS DATA SEQUENCE SAVRTSRVIQ HGGTPIEEYT WNLGTRSRPN MVYIYYSRLD VGANRVNLAI DATA SEQUENCE VSRRQADEAF IVHSDSSVLQ SRPAVGIRIG TDVFFTVHAL ATGGSDAVSL DATA SEQUENCE IRNIFTTFNS XXXPPERRVY SWMVVGDFNR APANLEVALR QEPAVSENTI DATA SEQUENCE IIAPTEPTHR SGNILDYAIL HDAHLPRREQ ARERIGASLM LNQLRSQITS DATA SEQUENCE DHFPVSFVRD R 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 23 N HA 0.000 nan 4.740 nan 0.000 0.220 23 N C 0.000 175.655 175.510 0.241 0.000 1.280 23 N CA 0.000 53.113 53.050 0.105 0.000 0.885 23 N CB 0.000 38.439 38.487 -0.080 0.000 1.341 24 L N 0.837 122.172 121.223 0.186 0.000 2.127 24 L HA -0.190 4.152 4.340 0.004 0.000 0.211 24 L C 2.457 179.543 176.870 0.360 0.000 1.089 24 L CA 1.801 56.801 54.840 0.267 0.000 0.757 24 L CB -0.376 41.726 42.059 0.072 0.000 0.899 24 L HN 0.705 nan 8.230 nan 0.000 0.434 25 S N -1.452 114.365 115.700 0.195 0.000 2.500 25 S HA -0.157 4.315 4.470 0.004 0.000 0.239 25 S C 1.322 176.012 174.600 0.150 0.000 0.989 25 S CA 1.038 59.331 58.200 0.155 0.000 0.951 25 S CB -0.378 62.859 63.200 0.062 0.000 0.759 25 S HN 0.400 nan 8.310 nan 0.000 0.523 26 D N 0.645 121.146 120.400 0.168 0.000 2.269 26 D HA 0.163 4.805 4.640 0.004 0.000 0.208 26 D C -0.082 176.176 176.300 -0.070 0.000 0.963 26 D CA 0.486 54.485 54.000 -0.002 0.000 0.864 26 D CB -0.147 40.575 40.800 -0.131 0.000 0.936 26 D HN 0.467 nan 8.370 nan 0.000 0.505 27 F N 0.726 120.738 119.950 0.103 0.000 2.397 27 F HA 0.315 4.843 4.527 0.003 0.000 0.331 27 F C 1.019 176.866 175.800 0.078 0.000 1.090 27 F CA -0.871 57.173 58.000 0.074 0.000 1.065 27 F CB 1.285 40.317 39.000 0.055 0.000 1.184 27 F HN -0.585 nan 8.300 nan 0.000 0.499 28 K N 2.424 122.969 120.400 0.241 0.000 2.281 28 K HA 0.517 4.839 4.320 0.004 0.000 0.272 28 K C -1.169 175.547 176.600 0.193 0.000 1.048 28 K CA -0.436 55.959 56.287 0.179 0.000 0.898 28 K CB 1.480 34.042 32.500 0.105 0.000 1.128 28 K HN 0.323 nan 8.250 nan 0.000 0.460 29 V N 2.042 122.105 119.914 0.249 0.000 2.581 29 V HA 0.745 4.867 4.120 0.004 0.000 0.303 29 V C -0.232 176.088 176.094 0.376 0.000 1.041 29 V CA -0.707 61.749 62.300 0.260 0.000 0.907 29 V CB 1.604 33.603 31.823 0.295 0.000 0.994 29 V HN 0.910 nan 8.190 nan 0.000 0.442 30 A N 2.534 125.543 122.820 0.315 0.000 2.569 30 A HA 0.941 5.263 4.320 0.004 0.000 0.290 30 A C -0.624 177.158 177.584 0.329 0.000 1.136 30 A CA -0.559 51.661 52.037 0.305 0.000 0.710 30 A CB 2.359 21.451 19.000 0.154 0.000 1.303 30 A HN 0.767 nan 8.150 nan 0.000 0.413 31 T N -0.758 113.995 114.554 0.332 0.000 2.923 31 T HA 0.602 4.954 4.350 0.004 0.000 0.311 31 T C -2.474 172.418 174.700 0.319 0.000 1.183 31 T CA -0.084 62.193 62.100 0.294 0.000 1.020 31 T CB 1.172 70.236 68.868 0.326 0.000 1.165 31 T HN 1.360 nan 8.240 nan 0.000 0.482 32 W N 4.809 126.106 121.300 -0.005 0.000 3.624 32 W HA 0.522 5.184 4.660 0.003 0.000 0.312 32 W C -1.727 174.695 176.519 -0.161 0.000 1.203 32 W CA -0.848 56.462 57.345 -0.057 0.000 1.225 32 W CB 1.238 30.654 29.460 -0.072 0.000 1.321 32 W HN 0.573 nan 8.180 nan 0.000 0.506 33 N N 5.568 123.850 118.700 -0.696 0.000 2.420 33 N HA 0.095 4.837 4.740 0.004 0.000 0.249 33 N C 0.483 175.167 175.510 -1.376 0.000 1.033 33 N CA -0.069 52.437 53.050 -0.906 0.000 0.944 33 N CB 1.218 39.026 38.487 -1.133 0.000 1.113 33 N HN 0.829 nan 8.380 nan 0.000 0.502 34 L N 3.229 123.674 121.223 -1.297 0.000 2.291 34 L HA 0.035 4.377 4.340 0.004 0.000 0.214 34 L C 0.411 176.816 176.870 -0.775 0.000 1.120 34 L CA 0.743 54.690 54.840 -1.488 0.000 0.799 34 L CB -0.176 41.275 42.059 -1.013 0.000 0.925 34 L HN 0.657 nan 8.230 nan 0.000 0.446 35 Q N 0.468 119.966 119.800 -0.504 0.000 2.452 35 Q HA -0.177 4.165 4.340 0.004 0.000 0.318 35 Q C 0.438 176.337 176.000 -0.169 0.000 1.386 35 Q CA 0.245 55.901 55.803 -0.246 0.000 0.872 35 Q CB -2.230 26.420 28.738 -0.147 0.000 1.151 35 Q HN 0.665 nan 8.270 nan 0.000 0.417 36 G N 0.473 109.180 108.800 -0.155 0.000 2.572 36 G HA2 0.553 4.515 3.960 0.004 0.000 0.261 36 G HA3 0.553 4.515 3.960 0.004 0.000 0.261 36 G C 0.108 174.996 174.900 -0.019 0.000 1.197 36 G CA 0.521 45.580 45.100 -0.067 0.000 0.870 36 G HN 0.512 nan 8.290 nan 0.000 0.548 37 S N -1.580 114.123 115.700 0.006 0.000 2.636 37 S HA 0.439 4.911 4.470 0.004 0.000 0.268 37 S C 0.908 175.521 174.600 0.021 0.000 1.159 37 S CA 0.314 58.522 58.200 0.012 0.000 0.815 37 S CB 1.124 64.329 63.200 0.007 0.000 1.130 37 S HN 0.734 nan 8.310 nan 0.000 0.471 38 S N 0.179 115.890 115.700 0.018 0.000 2.383 38 S HA -0.066 4.406 4.470 0.004 0.000 0.229 38 S C 1.945 176.555 174.600 0.017 0.000 1.030 38 S CA 1.755 59.965 58.200 0.017 0.000 1.002 38 S CB -1.097 62.111 63.200 0.013 0.000 0.829 38 S HN 1.077 nan 8.310 nan 0.000 0.467 39 A N 0.213 123.043 122.820 0.017 0.000 1.929 39 A HA 0.288 4.610 4.320 0.004 0.000 0.216 39 A C 0.620 178.218 177.584 0.024 0.000 1.176 39 A CA 0.935 52.983 52.037 0.018 0.000 0.628 39 A CB 0.026 19.035 19.000 0.015 0.000 0.816 39 A HN 0.435 nan 8.150 nan 0.000 0.444 40 V N -0.275 119.656 119.914 0.027 0.000 2.655 40 V HA 0.414 4.536 4.120 0.004 0.000 0.301 40 V C -0.015 176.106 176.094 0.046 0.000 1.082 40 V CA -0.285 62.038 62.300 0.038 0.000 0.899 40 V CB 1.086 32.930 31.823 0.034 0.000 1.014 40 V HN 0.608 nan 8.190 nan 0.000 0.429 41 N N 2.049 120.794 118.700 0.075 0.000 2.451 41 N HA -0.027 4.715 4.740 0.004 0.000 0.308 41 N C 1.348 176.990 175.510 0.220 0.000 0.699 41 N CA 0.496 53.618 53.050 0.120 0.000 1.060 41 N CB 0.426 38.974 38.487 0.102 0.000 1.865 41 N HN 0.630 nan 8.380 nan 0.000 1.333 42 E N 1.455 121.748 120.200 0.155 0.000 2.085 42 E HA -0.141 4.211 4.350 0.004 0.000 0.194 42 E C 1.705 178.419 176.600 0.191 0.000 0.994 42 E CA 2.401 58.888 56.400 0.146 0.000 0.801 42 E CB -0.124 29.604 29.700 0.046 0.000 0.743 42 E HN 0.461 nan 8.360 nan 0.000 0.453 43 S N 0.015 115.802 115.700 0.145 0.000 2.399 43 S HA -0.166 4.306 4.470 0.004 0.000 0.231 43 S C 1.799 176.505 174.600 0.176 0.000 1.022 43 S CA 1.097 59.380 58.200 0.139 0.000 0.983 43 S CB -0.306 62.951 63.200 0.095 0.000 0.803 43 S HN 0.235 nan 8.310 nan 0.000 0.480 44 K N 0.192 120.707 120.400 0.192 0.000 2.097 44 K HA -0.064 4.259 4.320 0.004 0.000 0.205 44 K C 1.811 178.561 176.600 0.251 0.000 1.050 44 K CA 1.465 57.884 56.287 0.220 0.000 0.938 44 K CB -0.313 32.295 32.500 0.179 0.000 0.718 44 K HN 0.487 nan 8.250 nan 0.000 0.442 45 W N 1.967 123.356 121.300 0.148 0.000 2.381 45 W HA -0.070 4.592 4.660 0.003 0.000 0.301 45 W C 1.890 178.555 176.519 0.244 0.000 1.205 45 W CA 0.640 58.074 57.345 0.150 0.000 1.285 45 W CB -0.249 29.169 29.460 -0.071 0.000 1.133 45 W HN 0.101 nan 8.180 nan 0.000 0.521 46 N N -0.240 118.716 118.700 0.428 0.000 2.457 46 N HA -0.002 4.740 4.740 0.004 0.000 0.180 46 N C 1.426 177.053 175.510 0.195 0.000 1.050 46 N CA 1.101 54.347 53.050 0.327 0.000 0.906 46 N CB -0.052 38.585 38.487 0.249 0.000 0.968 46 N HN 0.239 nan 8.380 nan 0.000 0.445 47 I N 0.762 121.423 120.570 0.153 0.000 2.594 47 I HA -0.077 4.095 4.170 0.004 0.000 0.237 47 I C 1.391 177.513 176.117 0.009 0.000 1.071 47 I CA 0.711 62.051 61.300 0.068 0.000 1.427 47 I CB -0.100 37.930 38.000 0.051 0.000 1.218 47 I HN -0.039 nan 8.210 nan 0.000 0.444 48 N N 0.309 118.978 118.700 -0.053 0.000 2.173 48 N HA -0.088 4.654 4.740 0.004 0.000 0.184 48 N C 1.764 177.160 175.510 -0.189 0.000 1.025 48 N CA 0.776 53.667 53.050 -0.264 0.000 0.852 48 N CB -0.063 37.985 38.487 -0.732 0.000 0.998 48 N HN -0.007 nan 8.380 nan 0.000 0.427 49 V N 1.725 121.632 119.914 -0.011 0.000 2.332 49 V HA -0.243 3.879 4.120 0.004 0.000 0.248 49 V C 2.161 178.371 176.094 0.192 0.000 1.055 49 V CA 1.665 64.042 62.300 0.129 0.000 1.038 49 V CB -0.548 31.434 31.823 0.266 0.000 0.651 49 V HN 0.279 nan 8.190 nan 0.000 0.450 50 R N -0.294 120.341 120.500 0.225 0.000 2.091 50 R HA -0.210 4.132 4.340 0.004 0.000 0.238 50 R C 2.386 178.693 176.300 0.012 0.000 1.136 50 R CA 1.732 57.892 56.100 0.099 0.000 0.959 50 R CB -0.371 29.974 30.300 0.076 0.000 0.856 50 R HN 0.602 nan 8.270 nan 0.000 0.437 51 Q N 0.454 120.246 119.800 -0.012 0.000 2.167 51 Q HA -0.061 4.281 4.340 0.004 0.000 0.202 51 Q C 2.124 178.095 176.000 -0.049 0.000 0.970 51 Q CA 0.966 56.742 55.803 -0.045 0.000 0.855 51 Q CB 0.009 28.704 28.738 -0.072 0.000 0.911 51 Q HN 0.370 nan 8.270 nan 0.000 0.438 52 L N -0.025 121.166 121.223 -0.053 0.000 2.201 52 L HA -0.134 4.208 4.340 0.004 0.000 0.212 52 L C 1.806 178.681 176.870 0.008 0.000 1.105 52 L CA 0.764 55.581 54.840 -0.038 0.000 0.775 52 L CB -0.153 41.880 42.059 -0.044 0.000 0.913 52 L HN 0.251 nan 8.230 nan 0.000 0.440 53 L N -1.203 120.034 121.223 0.023 0.000 2.529 53 L HA 0.087 4.429 4.340 0.004 0.000 0.223 53 L C 1.395 178.261 176.870 -0.007 0.000 1.113 53 L CA -0.218 54.639 54.840 0.027 0.000 0.861 53 L CB -0.023 42.064 42.059 0.046 0.000 1.012 53 L HN 0.220 nan 8.230 nan 0.000 0.461 54 S N -0.675 115.011 115.700 -0.023 0.000 2.707 54 S HA 0.749 5.221 4.470 0.004 0.000 0.276 54 S C 0.484 175.068 174.600 -0.026 0.000 1.179 54 S CA -0.032 58.147 58.200 -0.034 0.000 0.992 54 S CB 1.562 64.735 63.200 -0.046 0.000 1.030 54 S HN 0.329 nan 8.310 nan 0.000 0.554 55 G N 0.550 109.333 108.800 -0.028 0.000 2.860 55 G HA2 -0.200 3.762 3.960 0.004 0.000 0.553 55 G HA3 -0.200 3.762 3.960 0.004 0.000 0.553 55 G C 0.172 175.062 174.900 -0.017 0.000 1.439 55 G CA 0.168 45.255 45.100 -0.023 0.000 0.879 55 G HN 0.805 nan 8.290 nan 0.000 0.545 56 E N -0.099 120.091 120.200 -0.016 0.000 2.209 56 E HA -0.142 4.210 4.350 0.004 0.000 0.196 56 E C 2.265 178.860 176.600 -0.008 0.000 0.993 56 E CA 1.624 58.017 56.400 -0.013 0.000 0.819 56 E CB -0.011 29.682 29.700 -0.013 0.000 0.745 56 E HN 0.586 nan 8.360 nan 0.000 0.477 57 Q N -0.285 119.510 119.800 -0.008 0.000 2.220 57 Q HA 0.158 4.500 4.340 0.004 0.000 0.205 57 Q C 0.443 176.445 176.000 0.004 0.000 0.865 57 Q CA -0.321 55.481 55.803 -0.002 0.000 0.960 57 Q CB 1.311 30.045 28.738 -0.006 0.000 1.097 57 Q HN 0.049 nan 8.270 nan 0.000 0.493 58 G N 0.916 109.717 108.800 0.003 0.000 2.554 58 G HA2 0.348 4.310 3.960 0.004 0.000 0.238 58 G HA3 0.348 4.310 3.960 0.004 0.000 0.238 58 G C -0.231 174.688 174.900 0.032 0.000 1.259 58 G CA -0.221 44.885 45.100 0.011 0.000 0.843 58 G HN 0.303 nan 8.290 nan 0.000 0.582 59 A N 1.011 123.860 122.820 0.049 0.000 2.425 59 A HA 0.337 4.659 4.320 0.004 0.000 0.249 59 A C 1.087 178.721 177.584 0.084 0.000 1.084 59 A CA -0.230 51.853 52.037 0.076 0.000 0.781 59 A CB 0.407 19.463 19.000 0.094 0.000 1.019 59 A HN 0.670 nan 8.150 nan 0.000 0.490 60 D N 0.627 121.088 120.400 0.102 0.000 2.249 60 D HA 0.099 4.741 4.640 0.004 0.000 0.205 60 D C 0.066 176.428 176.300 0.103 0.000 0.962 60 D CA 1.454 55.528 54.000 0.123 0.000 0.860 60 D CB 0.203 41.123 40.800 0.200 0.000 0.955 60 D HN 0.529 nan 8.370 nan 0.000 0.505 61 I N 1.060 121.658 120.570 0.048 0.000 2.571 61 I HA 0.206 4.379 4.170 0.004 0.000 0.289 61 I C -1.392 174.758 176.117 0.055 0.000 1.115 61 I CA -0.880 60.405 61.300 -0.025 0.000 1.045 61 I CB 2.883 40.671 38.000 -0.354 0.000 1.238 61 I HN -0.241 nan 8.210 nan 0.000 0.424 62 L N 8.054 129.345 121.223 0.114 0.000 2.376 62 L HA 0.626 4.968 4.340 0.004 0.000 0.275 62 L C -0.662 176.303 176.870 0.159 0.000 0.987 62 L CA -0.477 54.454 54.840 0.152 0.000 0.828 62 L CB 1.520 43.681 42.059 0.170 0.000 1.249 62 L HN 0.431 nan 8.230 nan 0.000 0.409 63 M N 5.368 125.062 119.600 0.156 0.000 2.233 63 M HA 0.600 5.082 4.480 0.004 0.000 0.355 63 M C -0.718 175.637 176.300 0.092 0.000 1.191 63 M CA -0.704 54.675 55.300 0.132 0.000 1.101 63 M CB 1.048 33.721 32.600 0.122 0.000 1.592 63 M HN 0.298 nan 8.290 nan 0.000 0.461 64 V N 2.910 122.854 119.914 0.050 0.000 2.656 64 V HA 0.498 4.620 4.120 0.004 0.000 0.307 64 V C -0.503 175.532 176.094 -0.099 0.000 1.051 64 V CA -0.693 61.571 62.300 -0.061 0.000 0.893 64 V CB 1.975 33.723 31.823 -0.125 0.000 0.999 64 V HN 0.868 nan 8.190 nan 0.000 0.426 65 Q N 1.156 120.813 119.800 -0.239 0.000 2.351 65 Q HA 0.593 4.935 4.340 0.004 0.000 0.273 65 Q C -0.251 175.583 176.000 -0.278 0.000 1.077 65 Q CA -0.760 54.891 55.803 -0.253 0.000 0.843 65 Q CB 1.312 29.761 28.738 -0.482 0.000 1.367 65 Q HN 0.729 nan 8.270 nan 0.000 0.449 66 E N 0.111 120.233 120.200 -0.129 0.000 2.297 66 E HA -0.318 4.034 4.350 0.004 0.000 0.228 66 E C -0.038 176.494 176.600 -0.114 0.000 1.213 66 E CA 0.356 56.697 56.400 -0.099 0.000 0.712 66 E CB -1.196 28.402 29.700 -0.169 0.000 1.202 66 E HN 0.691 nan 8.360 nan 0.000 0.376 67 A N 0.499 123.311 122.820 -0.013 0.000 2.067 67 A HA 0.177 4.499 4.320 0.004 0.000 0.219 67 A C 1.674 179.392 177.584 0.225 0.000 1.158 67 A CA 1.749 53.841 52.037 0.092 0.000 0.661 67 A CB -0.373 18.809 19.000 0.303 0.000 0.801 67 A HN 1.008 nan 8.150 nan 0.000 0.452 68 G N -0.888 108.010 108.800 0.163 0.000 2.574 68 G HA2 -0.238 3.724 3.960 0.004 0.000 0.286 68 G HA3 -0.238 3.724 3.960 0.004 0.000 0.286 68 G C 0.306 175.331 174.900 0.208 0.000 1.212 68 G CA 0.151 45.343 45.100 0.154 0.000 0.979 68 G HN 0.973 nan 8.290 nan 0.000 0.557 69 S N 0.104 115.864 115.700 0.100 0.000 2.610 69 S HA 0.614 5.086 4.470 0.004 0.000 0.273 69 S C 0.928 175.316 174.600 -0.354 0.000 1.274 69 S CA -0.562 57.594 58.200 -0.073 0.000 1.023 69 S CB 1.032 64.172 63.200 -0.101 0.000 0.962 69 S HN 0.600 nan 8.310 nan 0.000 0.523 70 L N 2.215 122.957 121.223 -0.803 0.000 2.475 70 L HA 0.302 4.644 4.340 0.004 0.000 0.253 70 L C -2.106 174.015 176.870 -1.248 0.000 1.198 70 L CA -2.032 52.008 54.840 -1.333 0.000 0.814 70 L CB -0.235 40.906 42.059 -1.529 0.000 1.134 70 L HN 0.342 nan 8.230 nan 0.000 0.478 71 P HA -0.036 nan 4.420 nan 0.000 0.266 71 P C 0.337 177.230 177.300 -0.677 0.000 1.195 71 P CA 0.042 62.461 63.100 -1.135 0.000 0.768 71 P CB 0.598 31.344 31.700 -1.589 0.000 0.838 72 S N 0.834 116.312 115.700 -0.370 0.000 2.419 72 S HA -0.160 4.312 4.470 0.004 0.000 0.233 72 S C 1.628 176.129 174.600 -0.164 0.000 1.016 72 S CA 1.433 59.496 58.200 -0.228 0.000 0.974 72 S CB -1.153 61.974 63.200 -0.123 0.000 0.786 72 S HN 0.518 nan 8.310 nan 0.000 0.492 73 S N 1.300 116.928 115.700 -0.120 0.000 2.593 73 S HA 0.530 5.002 4.470 0.004 0.000 0.217 73 S C 0.761 175.369 174.600 0.013 0.000 0.966 73 S CA -0.058 58.144 58.200 0.003 0.000 0.914 73 S CB -0.553 62.727 63.200 0.134 0.000 0.776 73 S HN 0.771 nan 8.310 nan 0.000 0.523 74 A N 1.445 124.155 122.820 -0.184 0.000 2.462 74 A HA 0.560 4.882 4.320 0.004 0.000 0.243 74 A C -0.079 177.530 177.584 0.042 0.000 1.076 74 A CA -0.305 51.648 52.037 -0.139 0.000 0.773 74 A CB 0.276 18.965 19.000 -0.518 0.000 1.010 74 A HN 0.433 nan 8.150 nan 0.000 0.493 75 V N 3.179 123.176 119.914 0.139 0.000 2.448 75 V HA 0.393 4.516 4.120 0.004 0.000 0.295 75 V C 0.344 176.460 176.094 0.038 0.000 1.025 75 V CA -0.814 61.550 62.300 0.107 0.000 0.859 75 V CB 1.421 33.263 31.823 0.031 0.000 0.988 75 V HN 1.009 nan 8.190 nan 0.000 0.431 76 R N 3.486 123.889 120.500 -0.162 0.000 2.489 76 R HA 0.332 4.674 4.340 0.004 0.000 0.287 76 R C 0.537 176.652 176.300 -0.308 0.000 1.053 76 R CA 0.424 56.142 56.100 -0.637 0.000 1.036 76 R CB 0.584 30.557 30.300 -0.544 0.000 0.966 76 R HN 0.983 nan 8.270 nan 0.000 0.432 77 T N 0.544 114.928 114.554 -0.284 0.000 2.824 77 T HA 0.193 4.545 4.350 0.004 0.000 0.277 77 T C 0.800 175.434 174.700 -0.110 0.000 0.975 77 T CA -0.435 61.593 62.100 -0.119 0.000 0.966 77 T CB 1.305 70.154 68.868 -0.032 0.000 1.054 77 T HN 0.474 nan 8.240 nan 0.000 0.533 78 S N -0.726 114.942 115.700 -0.053 0.000 2.527 78 S HA 0.126 4.598 4.470 0.004 0.000 0.222 78 S C 1.058 175.639 174.600 -0.032 0.000 0.985 78 S CA -0.261 57.913 58.200 -0.042 0.000 0.921 78 S CB -0.399 62.789 63.200 -0.020 0.000 0.772 78 S HN 0.636 nan 8.310 nan 0.000 0.529 79 R N 2.459 122.946 120.500 -0.021 0.000 2.570 79 R HA 0.135 4.477 4.340 0.004 0.000 0.277 79 R C -0.660 175.624 176.300 -0.027 0.000 1.039 79 R CA 0.164 56.261 56.100 -0.005 0.000 1.065 79 R CB 0.341 30.656 30.300 0.025 0.000 0.964 79 R HN 0.115 nan 8.270 nan 0.000 0.428 80 V N 3.878 123.776 119.914 -0.027 0.000 2.409 80 V HA 0.380 4.503 4.120 0.004 0.000 0.291 80 V C 0.573 176.571 176.094 -0.160 0.000 1.020 80 V CA -0.566 61.688 62.300 -0.076 0.000 0.848 80 V CB 1.487 33.277 31.823 -0.054 0.000 0.990 80 V HN 0.845 nan 8.190 nan 0.000 0.430 81 I N 1.305 121.727 120.570 -0.248 0.000 4.288 81 I HA 0.166 4.338 4.170 0.004 0.000 0.331 81 I C 0.822 176.527 176.117 -0.687 0.000 1.322 81 I CA -0.067 60.983 61.300 -0.416 0.000 1.149 81 I CB 0.431 38.355 38.000 -0.127 0.000 1.112 81 I HN 0.600 nan 8.210 nan 0.000 0.403 82 Q N 3.499 123.049 119.800 -0.418 0.000 2.348 82 Q HA -0.070 4.272 4.340 0.004 0.000 0.280 82 Q C -0.346 175.456 176.000 -0.330 0.000 1.239 82 Q CA 0.959 56.604 55.803 -0.264 0.000 0.967 82 Q CB -0.242 28.421 28.738 -0.125 0.000 1.307 82 Q HN 0.415 nan 8.270 nan 0.000 0.441 83 H N 0.734 119.803 119.070 -0.002 0.000 2.587 83 H HA 0.464 5.023 4.556 0.004 0.000 0.245 83 H C 0.592 175.921 175.328 0.002 0.000 1.238 83 H CA 0.183 56.226 56.048 -0.009 0.000 0.963 83 H CB 0.821 30.566 29.762 -0.029 0.000 1.904 83 H HN 0.709 nan 8.280 nan 0.000 0.584 84 G N -1.256 107.598 108.800 0.090 0.000 2.321 84 G HA2 0.236 4.198 3.960 0.004 0.000 0.296 84 G HA3 0.236 4.198 3.960 0.004 0.000 0.296 84 G C 0.745 175.675 174.900 0.049 0.000 1.287 84 G CA -0.169 44.974 45.100 0.072 0.000 0.846 84 G HN 0.128 nan 8.290 nan 0.000 0.508 85 G N -0.991 107.840 108.800 0.051 0.000 2.448 85 G HA2 0.269 4.231 3.960 0.004 0.000 0.218 85 G HA3 0.269 4.231 3.960 0.004 0.000 0.218 85 G C 0.748 175.675 174.900 0.046 0.000 1.135 85 G CA 1.629 46.751 45.100 0.038 0.000 0.784 85 G HN 0.792 nan 8.290 nan 0.000 0.543 86 T N 3.611 118.209 114.554 0.075 0.000 2.761 86 T HA 0.389 4.741 4.350 0.004 0.000 0.296 86 T C -2.202 172.510 174.700 0.020 0.000 0.934 86 T CA -0.880 61.254 62.100 0.057 0.000 1.091 86 T CB 1.883 70.796 68.868 0.074 0.000 0.896 86 T HN 0.054 nan 8.240 nan 0.000 0.515 87 P HA 0.306 nan 4.420 nan 0.000 0.271 87 P C -0.840 176.451 177.300 -0.015 0.000 1.216 87 P CA -0.399 62.689 63.100 -0.021 0.000 0.776 87 P CB 0.777 32.449 31.700 -0.047 0.000 0.881 88 I N 1.732 122.308 120.570 0.010 0.000 2.702 88 I HA 0.271 4.443 4.170 0.004 0.000 0.287 88 I C -1.132 175.042 176.117 0.096 0.000 1.342 88 I CA -0.541 60.797 61.300 0.063 0.000 1.063 88 I CB 2.021 40.056 38.000 0.058 0.000 1.331 88 I HN 0.450 nan 8.210 nan 0.000 0.427 89 E N 4.876 125.193 120.200 0.195 0.000 2.369 89 E HA 0.433 4.786 4.350 0.004 0.000 0.270 89 E C -1.323 175.404 176.600 0.212 0.000 0.909 89 E CA -0.816 55.687 56.400 0.171 0.000 0.775 89 E CB 2.873 32.696 29.700 0.204 0.000 1.270 89 E HN 0.503 nan 8.360 nan 0.000 0.445 90 E N 1.726 121.938 120.200 0.019 0.000 2.179 90 E HA 0.349 4.701 4.350 0.004 0.000 0.275 90 E C -1.520 174.960 176.600 -0.201 0.000 0.945 90 E CA -0.363 55.979 56.400 -0.097 0.000 0.792 90 E CB 0.867 30.546 29.700 -0.035 0.000 1.125 90 E HN 0.416 nan 8.360 nan 0.000 0.397 91 Y N 0.523 120.730 120.300 -0.154 0.000 2.605 91 Y HA 0.362 4.914 4.550 0.003 0.000 0.343 91 Y C 0.119 175.972 175.900 -0.079 0.000 1.036 91 Y CA -0.806 57.231 58.100 -0.105 0.000 1.065 91 Y CB 2.388 40.746 38.460 -0.169 0.000 1.288 91 Y HN 0.508 nan 8.280 nan 0.000 0.481 92 T N -2.080 112.530 114.554 0.093 0.000 2.908 92 T HA 0.567 4.919 4.350 0.004 0.000 0.290 92 T C -1.745 173.028 174.700 0.122 0.000 1.034 92 T CA -0.653 61.438 62.100 -0.014 0.000 1.010 92 T CB 2.013 70.800 68.868 -0.134 0.000 1.068 92 T HN 0.618 nan 8.240 nan 0.000 0.481 93 W N 2.937 124.154 121.300 -0.138 0.000 3.042 93 W HA 0.569 5.231 4.660 0.003 0.000 0.337 93 W C -1.689 174.769 176.519 -0.101 0.000 1.086 93 W CA -1.260 56.013 57.345 -0.120 0.000 1.236 93 W CB 1.454 30.831 29.460 -0.138 0.000 1.381 93 W HN 0.757 nan 8.180 nan 0.000 0.472 94 N N 5.237 123.837 118.700 -0.167 0.000 2.420 94 N HA 0.201 4.943 4.740 0.004 0.000 0.249 94 N C 0.447 175.628 175.510 -0.549 0.000 1.033 94 N CA -0.008 52.865 53.050 -0.296 0.000 0.944 94 N CB 0.854 39.259 38.487 -0.137 0.000 1.113 94 N HN 0.654 nan 8.380 nan 0.000 0.502 95 L N 1.505 122.371 121.223 -0.595 0.000 2.554 95 L HA 0.258 4.600 4.340 0.004 0.000 0.226 95 L C 1.482 178.166 176.870 -0.311 0.000 1.137 95 L CA 0.073 54.554 54.840 -0.598 0.000 0.863 95 L CB -0.258 41.485 42.059 -0.526 0.000 0.985 95 L HN 0.489 nan 8.230 nan 0.000 0.451 96 G N -0.544 108.118 108.800 -0.229 0.000 2.828 96 G HA2 0.448 4.410 3.960 0.004 0.000 0.244 96 G HA3 0.448 4.410 3.960 0.004 0.000 0.244 96 G C -0.221 174.613 174.900 -0.109 0.000 1.365 96 G CA 0.111 45.126 45.100 -0.143 0.000 1.041 96 G HN 0.084 nan 8.290 nan 0.000 0.560 97 T N -2.750 111.759 114.554 -0.076 0.000 2.862 97 T HA 0.289 4.641 4.350 0.004 0.000 0.276 97 T C 1.419 176.089 174.700 -0.049 0.000 0.974 97 T CA -0.309 61.759 62.100 -0.054 0.000 0.966 97 T CB 1.843 70.687 68.868 -0.040 0.000 1.072 97 T HN 0.559 nan 8.240 nan 0.000 0.538 98 R N 0.187 120.666 120.500 -0.035 0.000 2.096 98 R HA -0.102 4.240 4.340 0.004 0.000 0.235 98 R C 2.423 178.705 176.300 -0.030 0.000 1.127 98 R CA 1.890 57.972 56.100 -0.030 0.000 0.968 98 R CB -0.613 29.675 30.300 -0.021 0.000 0.861 98 R HN 0.803 nan 8.270 nan 0.000 0.440 99 S N -0.674 115.010 115.700 -0.028 0.000 2.461 99 S HA 0.085 4.557 4.470 0.004 0.000 0.228 99 S C 0.866 175.448 174.600 -0.029 0.000 1.005 99 S CA 0.147 58.332 58.200 -0.025 0.000 0.942 99 S CB 0.319 63.507 63.200 -0.021 0.000 0.776 99 S HN 0.130 nan 8.310 nan 0.000 0.514 100 R N 2.320 122.797 120.500 -0.037 0.000 2.629 100 R HA 0.440 4.782 4.340 0.004 0.000 0.277 100 R C -3.086 173.180 176.300 -0.056 0.000 1.637 100 R CA -2.161 53.914 56.100 -0.042 0.000 1.663 100 R CB 0.849 31.125 30.300 -0.039 0.000 1.228 100 R HN 0.394 nan 8.270 nan 0.000 0.632 101 P HA 0.064 nan 4.420 nan 0.000 0.269 101 P C -0.363 176.884 177.300 -0.088 0.000 1.215 101 P CA -0.186 62.867 63.100 -0.078 0.000 0.780 101 P CB 0.855 32.514 31.700 -0.069 0.000 0.898 102 N N 2.597 121.225 118.700 -0.120 0.000 2.710 102 N HA 0.172 4.914 4.740 0.004 0.000 0.244 102 N C -0.883 174.529 175.510 -0.164 0.000 1.321 102 N CA -0.265 52.710 53.050 -0.125 0.000 0.758 102 N CB 0.108 38.515 38.487 -0.133 0.000 1.284 102 N HN 0.140 nan 8.380 nan 0.000 0.530 103 M N 1.718 121.234 119.600 -0.139 0.000 2.249 103 M HA 0.464 4.947 4.480 0.004 0.000 0.351 103 M C 0.266 176.477 176.300 -0.147 0.000 1.180 103 M CA -0.939 54.260 55.300 -0.168 0.000 1.127 103 M CB 0.921 33.406 32.600 -0.192 0.000 1.546 103 M HN 0.259 nan 8.290 nan 0.000 0.461 104 V N 0.496 120.329 119.914 -0.135 0.000 3.078 104 V HA 0.638 4.760 4.120 0.004 0.000 0.311 104 V C -1.482 174.570 176.094 -0.070 0.000 1.138 104 V CA -1.041 61.243 62.300 -0.026 0.000 1.007 104 V CB 1.923 33.811 31.823 0.108 0.000 1.045 104 V HN 0.721 nan 8.190 nan 0.000 0.432 105 Y N 1.797 122.160 120.300 0.105 0.000 2.376 105 Y HA 0.778 5.331 4.550 0.004 0.000 0.325 105 Y C 0.272 176.162 175.900 -0.017 0.000 1.199 105 Y CA -0.687 57.416 58.100 0.005 0.000 1.206 105 Y CB 1.759 40.215 38.460 -0.006 0.000 1.229 105 Y HN 0.553 nan 8.280 nan 0.000 0.480 106 I N 2.884 123.455 120.570 0.002 0.000 2.466 106 I HA 0.243 4.415 4.170 0.004 0.000 0.289 106 I C -1.501 174.502 176.117 -0.191 0.000 1.026 106 I CA -0.912 60.392 61.300 0.007 0.000 1.078 106 I CB 1.434 39.419 38.000 -0.026 0.000 1.249 106 I HN 0.462 nan 8.210 nan 0.000 0.429 107 Y N 5.836 126.292 120.300 0.260 0.000 2.353 107 Y HA 0.367 4.919 4.550 0.004 0.000 0.340 107 Y C -0.536 175.539 175.900 0.292 0.000 0.972 107 Y CA -0.502 57.745 58.100 0.245 0.000 1.157 107 Y CB 0.943 39.497 38.460 0.158 0.000 1.157 107 Y HN 0.390 nan 8.280 nan 0.000 0.495 108 Y N 2.504 122.930 120.300 0.210 0.000 2.341 108 Y HA 0.527 5.079 4.550 0.003 0.000 0.338 108 Y C -0.534 175.444 175.900 0.130 0.000 0.965 108 Y CA -1.269 56.910 58.100 0.131 0.000 1.108 108 Y CB 1.806 40.275 38.460 0.016 0.000 1.180 108 Y HN 0.454 nan 8.280 nan 0.000 0.458 109 S N 7.169 122.787 115.700 -0.137 0.000 2.601 109 S HA 0.345 4.817 4.470 0.004 0.000 0.312 109 S C -0.429 173.894 174.600 -0.463 0.000 1.107 109 S CA -0.849 57.220 58.200 -0.217 0.000 1.129 109 S CB 0.009 63.176 63.200 -0.055 0.000 0.982 109 S HN 0.826 nan 8.310 nan 0.000 0.469 110 R N 5.628 125.755 120.500 -0.621 0.000 3.266 110 R HA 0.265 4.608 4.340 0.004 0.000 0.224 110 R C 0.674 176.838 176.300 -0.226 0.000 1.525 110 R CA -0.140 55.633 56.100 -0.545 0.000 1.364 110 R CB -0.455 29.541 30.300 -0.508 0.000 1.276 110 R HN 0.743 nan 8.270 nan 0.000 0.660 111 L N 0.317 121.443 121.223 -0.162 0.000 2.093 111 L HA -0.076 4.266 4.340 0.004 0.000 0.208 111 L C 1.051 177.884 176.870 -0.062 0.000 1.085 111 L CA 0.788 55.576 54.840 -0.087 0.000 0.755 111 L CB -0.189 41.830 42.059 -0.067 0.000 0.904 111 L HN 0.419 nan 8.230 nan 0.000 0.435 112 D N 0.659 121.025 120.400 -0.058 0.000 2.545 112 D HA 0.051 4.693 4.640 0.004 0.000 0.227 112 D C 1.252 177.537 176.300 -0.025 0.000 1.150 112 D CA 0.009 53.988 54.000 -0.034 0.000 1.046 112 D CB 0.769 41.557 40.800 -0.020 0.000 1.098 112 D HN 0.059 nan 8.370 nan 0.000 0.502 113 V N 1.487 121.386 119.914 -0.025 0.000 2.970 113 V HA 0.121 4.243 4.120 0.004 0.000 0.260 113 V C 1.897 177.986 176.094 -0.008 0.000 1.100 113 V CA 1.376 63.666 62.300 -0.016 0.000 1.122 113 V CB -0.312 31.501 31.823 -0.016 0.000 0.721 113 V HN 0.343 nan 8.190 nan 0.000 0.483 114 G N 0.214 109.008 108.800 -0.010 0.000 2.404 114 G HA2 0.179 4.141 3.960 0.004 0.000 0.213 114 G HA3 0.179 4.141 3.960 0.004 0.000 0.213 114 G C 1.395 176.294 174.900 -0.002 0.000 1.189 114 G CA 0.895 45.992 45.100 -0.006 0.000 0.796 114 G HN 0.956 nan 8.290 nan 0.000 0.532 115 A N -0.798 122.022 122.820 -0.001 0.000 2.551 115 A HA 0.411 4.733 4.320 0.004 0.000 0.252 115 A C 0.964 178.555 177.584 0.012 0.000 1.199 115 A CA 0.800 52.840 52.037 0.005 0.000 0.972 115 A CB -0.091 18.912 19.000 0.003 0.000 1.153 115 A HN 0.402 nan 8.150 nan 0.000 0.559 116 N N 0.082 118.789 118.700 0.012 0.000 2.735 116 N HA -0.236 4.506 4.740 0.004 0.000 0.248 116 N C 0.801 176.336 175.510 0.042 0.000 1.083 116 N CA 1.610 54.677 53.050 0.028 0.000 0.703 116 N CB -0.967 37.542 38.487 0.038 0.000 1.005 116 N HN 0.810 nan 8.380 nan 0.000 0.550 117 R N -2.945 117.572 120.500 0.028 0.000 2.350 117 R HA 0.268 4.610 4.340 0.004 0.000 0.199 117 R C 0.186 176.503 176.300 0.028 0.000 0.876 117 R CA 0.291 56.410 56.100 0.032 0.000 1.062 117 R CB 0.097 30.407 30.300 0.017 0.000 1.263 117 R HN 0.040 nan 8.270 nan 0.000 0.641 118 V N 3.926 123.849 119.914 0.016 0.000 2.071 118 V HA 0.186 4.308 4.120 0.004 0.000 0.254 118 V C -0.876 175.226 176.094 0.013 0.000 1.456 118 V CA -0.338 61.975 62.300 0.021 0.000 1.383 118 V CB -0.641 31.177 31.823 -0.008 0.000 1.433 118 V HN 0.266 nan 8.190 nan 0.000 0.499 119 N N 2.739 121.460 118.700 0.034 0.000 2.404 119 N HA 0.683 5.425 4.740 0.004 0.000 0.297 119 N C -0.711 174.834 175.510 0.058 0.000 1.163 119 N CA -0.560 52.498 53.050 0.015 0.000 0.864 119 N CB 2.700 41.211 38.487 0.040 0.000 1.247 119 N HN 0.278 nan 8.380 nan 0.000 0.510 120 L N 0.688 121.934 121.223 0.037 0.000 2.334 120 L HA 0.857 5.199 4.340 0.004 0.000 0.273 120 L C -0.079 176.902 176.870 0.184 0.000 1.013 120 L CA -0.776 54.115 54.840 0.085 0.000 0.816 120 L CB 1.715 43.807 42.059 0.056 0.000 1.278 120 L HN 0.559 nan 8.230 nan 0.000 0.431 121 A N 3.212 126.161 122.820 0.215 0.000 2.587 121 A HA 0.868 5.190 4.320 0.004 0.000 0.293 121 A C -1.317 176.421 177.584 0.257 0.000 1.087 121 A CA -0.421 51.801 52.037 0.309 0.000 0.692 121 A CB 1.651 20.905 19.000 0.423 0.000 1.291 121 A HN 0.593 nan 8.150 nan 0.000 0.407 122 I N 1.352 122.106 120.570 0.307 0.000 2.512 122 I HA 0.395 4.567 4.170 0.004 0.000 0.287 122 I C -0.992 175.331 176.117 0.343 0.000 1.069 122 I CA -0.866 60.606 61.300 0.288 0.000 1.056 122 I CB 2.144 40.305 38.000 0.268 0.000 1.229 122 I HN 0.349 nan 8.210 nan 0.000 0.429 123 V N 4.619 124.715 119.914 0.303 0.000 2.427 123 V HA 0.525 4.647 4.120 0.004 0.000 0.286 123 V C -0.006 176.254 176.094 0.277 0.000 1.034 123 V CA -0.291 62.203 62.300 0.323 0.000 0.893 123 V CB 1.619 33.661 31.823 0.366 0.000 0.982 123 V HN 0.769 nan 8.190 nan 0.000 0.452 124 S N 3.694 119.585 115.700 0.319 0.000 2.541 124 S HA 0.488 4.961 4.470 0.004 0.000 0.280 124 S C 0.775 175.564 174.600 0.316 0.000 1.112 124 S CA -0.842 57.525 58.200 0.279 0.000 0.925 124 S CB 1.680 65.062 63.200 0.303 0.000 1.067 124 S HN 0.674 nan 8.310 nan 0.000 0.479 125 R N 2.364 123.007 120.500 0.238 0.000 2.090 125 R HA 0.121 4.463 4.340 0.004 0.000 0.228 125 R C 0.350 176.842 176.300 0.320 0.000 1.110 125 R CA 0.956 57.186 56.100 0.216 0.000 0.973 125 R CB -0.403 29.980 30.300 0.139 0.000 0.869 125 R HN 0.545 nan 8.270 nan 0.000 0.440 126 R N 1.263 121.943 120.500 0.299 0.000 2.486 126 R HA 0.180 4.522 4.340 0.004 0.000 0.286 126 R C 0.051 176.454 176.300 0.171 0.000 0.999 126 R CA -0.442 55.819 56.100 0.268 0.000 0.993 126 R CB 1.161 31.584 30.300 0.205 0.000 1.084 126 R HN 0.074 nan 8.270 nan 0.000 0.487 127 Q N 1.411 121.167 119.800 -0.074 0.000 2.364 127 Q HA 0.216 4.558 4.340 0.004 0.000 0.267 127 Q C -0.739 175.159 176.000 -0.170 0.000 0.999 127 Q CA -0.229 55.270 55.803 -0.507 0.000 0.886 127 Q CB 0.980 29.360 28.738 -0.597 0.000 1.243 127 Q HN 0.701 nan 8.270 nan 0.000 0.415 128 A N 3.708 126.424 122.820 -0.174 0.000 2.425 128 A HA 0.062 4.384 4.320 0.004 0.000 0.249 128 A C 0.091 177.577 177.584 -0.165 0.000 1.084 128 A CA -0.350 51.530 52.037 -0.262 0.000 0.781 128 A CB 0.370 18.954 19.000 -0.694 0.000 1.019 128 A HN 0.976 nan 8.150 nan 0.000 0.490 129 D N 0.158 120.490 120.400 -0.113 0.000 2.249 129 D HA 0.038 4.680 4.640 0.004 0.000 0.205 129 D C 0.555 176.799 176.300 -0.093 0.000 0.962 129 D CA 1.277 55.235 54.000 -0.069 0.000 0.860 129 D CB 0.509 41.290 40.800 -0.031 0.000 0.955 129 D HN 0.802 nan 8.370 nan 0.000 0.505 130 E N -0.853 119.257 120.200 -0.150 0.000 2.401 130 E HA 0.527 4.879 4.350 0.004 0.000 0.280 130 E C -1.915 174.505 176.600 -0.301 0.000 1.039 130 E CA -0.743 55.526 56.400 -0.218 0.000 0.814 130 E CB 1.886 31.442 29.700 -0.241 0.000 1.275 130 E HN -0.079 nan 8.360 nan 0.000 0.448 131 A N 1.980 124.591 122.820 -0.347 0.000 2.354 131 A HA 0.862 5.184 4.320 0.004 0.000 0.321 131 A C -1.586 175.766 177.584 -0.386 0.000 1.125 131 A CA -0.501 51.373 52.037 -0.272 0.000 0.799 131 A CB 0.702 19.607 19.000 -0.158 0.000 1.293 131 A HN 0.398 nan 8.150 nan 0.000 0.452 132 F N -0.040 119.891 119.950 -0.032 0.000 2.569 132 F HA 0.617 5.146 4.527 0.003 0.000 0.312 132 F C -0.662 175.216 175.800 0.130 0.000 1.109 132 F CA -0.318 57.728 58.000 0.075 0.000 0.919 132 F CB 2.244 41.352 39.000 0.179 0.000 1.211 132 F HN 0.271 nan 8.300 nan 0.000 0.446 133 I N 3.563 124.310 120.570 0.295 0.000 2.418 133 I HA 0.561 4.733 4.170 0.004 0.000 0.287 133 I C -1.048 175.125 176.117 0.093 0.000 1.008 133 I CA -0.619 60.772 61.300 0.153 0.000 1.104 133 I CB 1.917 39.947 38.000 0.049 0.000 1.264 133 I HN 0.212 nan 8.210 nan 0.000 0.438 134 V N 5.859 125.767 119.914 -0.011 0.000 2.531 134 V HA 0.425 4.547 4.120 0.004 0.000 0.301 134 V C -0.494 175.471 176.094 -0.215 0.000 1.034 134 V CA -0.807 61.438 62.300 -0.092 0.000 0.865 134 V CB 1.498 33.215 31.823 -0.177 0.000 0.995 134 V HN 0.619 nan 8.190 nan 0.000 0.424 135 H N 1.271 120.316 119.070 -0.042 0.000 2.488 135 H HA 0.635 5.193 4.556 0.003 0.000 0.347 135 H C 0.728 176.020 175.328 -0.059 0.000 1.174 135 H CA 0.098 56.121 56.048 -0.043 0.000 1.307 135 H CB 1.281 31.025 29.762 -0.030 0.000 1.517 135 H HN 0.787 nan 8.280 nan 0.000 0.554 136 S N 0.208 115.951 115.700 0.072 0.000 2.666 136 S HA 0.187 4.659 4.470 0.004 0.000 0.279 136 S C -0.207 174.414 174.600 0.035 0.000 1.149 136 S CA -1.124 57.089 58.200 0.022 0.000 1.020 136 S CB 0.707 63.910 63.200 0.005 0.000 1.127 136 S HN 0.518 nan 8.310 nan 0.000 0.537 137 D N 1.786 122.194 120.400 0.014 0.000 2.443 137 D HA 0.218 4.860 4.640 0.004 0.000 0.239 137 D C -0.041 176.261 176.300 0.003 0.000 1.136 137 D CA 0.429 54.432 54.000 0.006 0.000 0.879 137 D CB 0.425 41.226 40.800 0.002 0.000 1.195 137 D HN 0.458 nan 8.370 nan 0.000 0.443 138 S N 0.750 116.444 115.700 -0.009 0.000 2.552 138 S HA 0.312 4.784 4.470 0.004 0.000 0.289 138 S C 0.325 174.917 174.600 -0.012 0.000 1.304 138 S CA -0.195 57.994 58.200 -0.019 0.000 1.063 138 S CB 0.191 63.373 63.200 -0.029 0.000 0.848 138 S HN 0.541 nan 8.310 nan 0.000 0.499 139 S N 0.502 116.195 115.700 -0.013 0.000 2.587 139 S HA 0.314 4.787 4.470 0.004 0.000 0.269 139 S C 0.376 174.969 174.600 -0.012 0.000 1.154 139 S CA -0.407 57.787 58.200 -0.010 0.000 0.824 139 S CB 0.747 63.944 63.200 -0.006 0.000 1.118 139 S HN 0.799 nan 8.310 nan 0.000 0.462 140 V N -0.136 119.771 119.914 -0.011 0.000 3.510 140 V HA 0.394 4.516 4.120 0.004 0.000 0.270 140 V C 0.432 176.518 176.094 -0.013 0.000 1.201 140 V CA 0.333 62.626 62.300 -0.012 0.000 1.166 140 V CB -1.317 30.500 31.823 -0.011 0.000 0.825 140 V HN 0.624 nan 8.190 nan 0.000 0.484 141 L N 1.108 122.324 121.223 -0.013 0.000 2.350 141 L HA 0.408 4.750 4.340 0.004 0.000 0.275 141 L C 0.452 177.310 176.870 -0.020 0.000 1.099 141 L CA -0.331 54.499 54.840 -0.017 0.000 0.808 141 L CB 0.998 43.047 42.059 -0.016 0.000 1.149 141 L HN 0.151 nan 8.230 nan 0.000 0.442 142 Q N 2.742 122.526 119.800 -0.027 0.000 3.026 142 Q HA 0.100 4.442 4.340 0.004 0.000 0.258 142 Q C 0.094 176.067 176.000 -0.045 0.000 1.388 142 Q CA -0.145 55.639 55.803 -0.031 0.000 1.000 142 Q CB 0.247 28.964 28.738 -0.035 0.000 1.634 142 Q HN 0.696 nan 8.270 nan 0.000 0.571 143 S N 1.176 116.856 115.700 -0.032 0.000 2.617 143 S HA 0.530 5.002 4.470 0.004 0.000 0.269 143 S C 0.188 174.763 174.600 -0.042 0.000 1.292 143 S CA -0.716 57.456 58.200 -0.046 0.000 1.010 143 S CB 1.701 64.886 63.200 -0.025 0.000 0.944 143 S HN 0.383 nan 8.310 nan 0.000 0.536 144 R N 1.437 121.891 120.500 -0.077 0.000 2.532 144 R HA 0.553 4.895 4.340 0.004 0.000 0.295 144 R C -2.353 173.895 176.300 -0.086 0.000 0.968 144 R CA -2.017 54.037 56.100 -0.078 0.000 0.916 144 R CB 1.039 31.271 30.300 -0.113 0.000 1.124 144 R HN 0.580 nan 8.270 nan 0.000 0.463 145 P HA 0.157 nan 4.420 nan 0.000 0.276 145 P C -1.069 176.152 177.300 -0.132 0.000 1.252 145 P CA -0.487 62.476 63.100 -0.227 0.000 0.802 145 P CB 0.935 32.314 31.700 -0.535 0.000 1.035 146 A N 1.146 123.894 122.820 -0.120 0.000 2.331 146 A HA 0.491 4.814 4.320 0.004 0.000 0.283 146 A C -0.243 177.446 177.584 0.175 0.000 1.142 146 A CA -0.425 51.612 52.037 -0.000 0.000 0.812 146 A CB 0.115 19.023 19.000 -0.153 0.000 1.074 146 A HN 0.340 nan 8.150 nan 0.000 0.497 147 V N 1.880 121.948 119.914 0.257 0.000 2.540 147 V HA 0.792 4.914 4.120 0.004 0.000 0.302 147 V C 0.629 176.854 176.094 0.218 0.000 1.035 147 V CA 0.252 62.687 62.300 0.225 0.000 0.873 147 V CB 1.588 33.482 31.823 0.118 0.000 0.992 147 V HN 1.319 nan 8.190 nan 0.000 0.428 148 G N 3.799 112.605 108.800 0.009 0.000 2.695 148 G HA2 0.843 4.805 3.960 0.004 0.000 0.290 148 G HA3 0.843 4.805 3.960 0.004 0.000 0.290 148 G C -1.420 173.317 174.900 -0.272 0.000 1.410 148 G CA -0.683 44.172 45.100 -0.409 0.000 0.844 148 G HN 0.938 nan 8.290 nan 0.000 0.478 149 I N -2.084 118.328 120.570 -0.263 0.000 2.647 149 I HA 0.806 4.978 4.170 0.004 0.000 0.295 149 I C -0.615 175.444 176.117 -0.097 0.000 1.078 149 I CA -1.284 59.892 61.300 -0.207 0.000 1.048 149 I CB 2.608 40.392 38.000 -0.359 0.000 1.239 149 I HN 0.542 nan 8.210 nan 0.000 0.421 150 R N 5.680 126.146 120.500 -0.056 0.000 2.407 150 R HA 0.669 5.011 4.340 0.004 0.000 0.303 150 R C -1.495 174.771 176.300 -0.057 0.000 0.981 150 R CA -0.640 55.424 56.100 -0.061 0.000 0.905 150 R CB 1.391 31.709 30.300 0.030 0.000 1.099 150 R HN 0.691 nan 8.270 nan 0.000 0.459 151 I N 5.242 125.802 120.570 -0.016 0.000 2.448 151 I HA 0.289 4.462 4.170 0.004 0.000 0.281 151 I C 1.033 177.180 176.117 0.050 0.000 1.027 151 I CA 0.173 61.514 61.300 0.069 0.000 1.111 151 I CB 0.381 38.513 38.000 0.221 0.000 1.236 151 I HN 1.058 nan 8.210 nan 0.000 0.452 152 G N 5.823 114.631 108.800 0.013 0.000 2.596 152 G HA2 -0.353 3.609 3.960 0.004 0.000 0.304 152 G HA3 -0.353 3.609 3.960 0.004 0.000 0.304 152 G C 0.684 175.506 174.900 -0.131 0.000 1.189 152 G CA 0.735 45.840 45.100 0.008 0.000 0.986 152 G HN 0.682 nan 8.290 nan 0.000 0.548 153 T N -1.334 113.169 114.554 -0.085 0.000 3.206 153 T HA 0.456 4.808 4.350 0.004 0.000 0.253 153 T C -0.039 174.492 174.700 -0.282 0.000 1.042 153 T CA 0.923 62.910 62.100 -0.188 0.000 0.931 153 T CB 0.179 69.094 68.868 0.078 0.000 1.029 153 T HN 0.514 nan 8.240 nan 0.000 0.564 154 D N 1.296 121.513 120.400 -0.306 0.000 2.505 154 D HA 0.505 5.147 4.640 0.004 0.000 0.249 154 D C -0.902 174.979 176.300 -0.699 0.000 1.082 154 D CA -0.404 53.306 54.000 -0.482 0.000 0.839 154 D CB 2.804 43.358 40.800 -0.410 0.000 1.317 154 D HN 0.075 nan 8.370 nan 0.000 0.497 155 V N 2.111 121.531 119.914 -0.824 0.000 2.495 155 V HA 0.482 4.604 4.120 0.004 0.000 0.298 155 V C -0.733 174.887 176.094 -0.789 0.000 1.031 155 V CA -0.778 61.114 62.300 -0.680 0.000 0.871 155 V CB 1.194 32.654 31.823 -0.605 0.000 0.988 155 V HN 0.352 nan 8.190 nan 0.000 0.432 156 F N 4.126 123.885 119.950 -0.319 0.000 2.477 156 F HA 0.708 5.238 4.527 0.004 0.000 0.335 156 F C -0.397 175.246 175.800 -0.262 0.000 1.130 156 F CA -0.526 57.360 58.000 -0.190 0.000 0.948 156 F CB 1.432 40.319 39.000 -0.187 0.000 1.154 156 F HN 0.277 nan 8.300 nan 0.000 0.439 157 F N 0.576 120.628 119.950 0.170 0.000 2.492 157 F HA 0.587 5.116 4.527 0.003 0.000 0.327 157 F C 0.394 176.244 175.800 0.084 0.000 1.079 157 F CA -0.918 57.149 58.000 0.113 0.000 0.967 157 F CB 2.225 41.267 39.000 0.069 0.000 1.169 157 F HN 0.261 nan 8.300 nan 0.000 0.472 158 T N 2.923 117.626 114.554 0.249 0.000 2.797 158 T HA 0.697 5.049 4.350 0.004 0.000 0.279 158 T C -1.196 173.534 174.700 0.050 0.000 0.991 158 T CA -0.517 61.654 62.100 0.119 0.000 0.979 158 T CB 0.642 69.570 68.868 0.101 0.000 0.943 158 T HN 0.591 nan 8.240 nan 0.000 0.444 159 V N 2.758 122.620 119.914 -0.087 0.000 3.040 159 V HA 0.664 4.786 4.120 0.004 0.000 0.312 159 V C -0.965 175.015 176.094 -0.190 0.000 1.115 159 V CA -0.958 61.235 62.300 -0.178 0.000 0.998 159 V CB 1.973 33.571 31.823 -0.375 0.000 1.042 159 V HN 1.089 nan 8.190 nan 0.000 0.433 160 H N 1.857 120.773 119.070 -0.257 0.000 2.974 160 H HA 0.738 5.296 4.556 0.003 0.000 0.285 160 H C -0.016 175.196 175.328 -0.193 0.000 1.227 160 H CA -0.097 55.812 56.048 -0.232 0.000 1.569 160 H CB 1.118 30.778 29.762 -0.170 0.000 1.648 160 H HN 1.285 nan 8.280 nan 0.000 0.521 161 A N 3.970 126.768 122.820 -0.037 0.000 2.327 161 A HA 0.290 4.612 4.320 0.004 0.000 0.255 161 A C 0.138 177.690 177.584 -0.052 0.000 1.099 161 A CA -0.538 51.463 52.037 -0.060 0.000 0.801 161 A CB 0.428 19.413 19.000 -0.025 0.000 1.062 161 A HN 0.725 nan 8.150 nan 0.000 0.496 162 L N 0.656 121.844 121.223 -0.058 0.000 2.490 162 L HA 0.096 4.438 4.340 0.004 0.000 0.274 162 L C 1.863 178.726 176.870 -0.011 0.000 1.201 162 L CA 0.216 55.019 54.840 -0.062 0.000 0.869 162 L CB 0.284 42.320 42.059 -0.039 0.000 1.123 162 L HN 0.915 nan 8.230 nan 0.000 0.484 163 A N 2.047 124.857 122.820 -0.017 0.000 1.948 163 A HA -0.133 4.189 4.320 0.004 0.000 0.220 163 A C 1.230 178.830 177.584 0.027 0.000 1.177 163 A CA 1.767 53.816 52.037 0.020 0.000 0.636 163 A CB -0.919 18.089 19.000 0.013 0.000 0.815 163 A HN 0.785 nan 8.150 nan 0.000 0.449 164 T N -2.084 112.481 114.554 0.017 0.000 2.987 164 T HA 0.463 4.815 4.350 0.004 0.000 0.288 164 T C 1.060 175.781 174.700 0.035 0.000 0.981 164 T CA 0.195 62.310 62.100 0.025 0.000 1.031 164 T CB 0.150 69.027 68.868 0.016 0.000 0.976 164 T HN 1.541 nan 8.240 nan 0.000 0.612 165 G N 2.546 111.376 108.800 0.050 0.000 2.212 165 G HA2 -0.089 3.873 3.960 0.004 0.000 0.267 165 G HA3 -0.089 3.873 3.960 0.004 0.000 0.267 165 G C 1.039 175.988 174.900 0.082 0.000 1.002 165 G CA 0.130 45.270 45.100 0.066 0.000 0.729 165 G HN 2.087 nan 8.290 nan 0.000 0.517 166 G N -0.689 108.156 108.800 0.075 0.000 2.395 166 G HA2 -0.006 3.956 3.960 0.004 0.000 0.300 166 G HA3 -0.006 3.956 3.960 0.004 0.000 0.300 166 G C 1.464 176.411 174.900 0.077 0.000 0.998 166 G CA 1.570 46.720 45.100 0.084 0.000 1.046 166 G HN 2.261 nan 8.290 nan 0.000 0.513 167 S N -0.279 115.450 115.700 0.049 0.000 2.440 167 S HA -0.158 4.314 4.470 0.004 0.000 0.238 167 S C 1.790 176.412 174.600 0.036 0.000 1.010 167 S CA 1.597 59.821 58.200 0.041 0.000 0.972 167 S CB -0.083 63.133 63.200 0.026 0.000 0.774 167 S HN 0.740 nan 8.310 nan 0.000 0.501 168 D N 1.397 121.815 120.400 0.030 0.000 2.349 168 D HA 0.236 4.878 4.640 0.004 0.000 0.215 168 D C 1.773 178.095 176.300 0.037 0.000 1.016 168 D CA 0.721 54.734 54.000 0.021 0.000 0.870 168 D CB -0.335 40.464 40.800 -0.001 0.000 0.917 168 D HN 0.517 nan 8.370 nan 0.000 0.524 169 A N 1.080 123.946 122.820 0.076 0.000 1.902 169 A HA -0.100 4.222 4.320 0.004 0.000 0.217 169 A C 2.451 180.105 177.584 0.116 0.000 1.181 169 A CA 1.396 53.514 52.037 0.136 0.000 0.623 169 A CB -0.827 18.328 19.000 0.258 0.000 0.818 169 A HN 0.173 nan 8.150 nan 0.000 0.443 170 V N 0.875 120.838 119.914 0.082 0.000 2.295 170 V HA -0.238 3.885 4.120 0.004 0.000 0.246 170 V C 3.016 179.132 176.094 0.036 0.000 1.049 170 V CA 2.440 64.774 62.300 0.057 0.000 1.024 170 V CB -0.835 31.011 31.823 0.037 0.000 0.648 170 V HN 0.822 nan 8.190 nan 0.000 0.447 171 S N -0.123 115.591 115.700 0.024 0.000 2.423 171 S HA -0.137 4.335 4.470 0.004 0.000 0.231 171 S C 1.916 176.512 174.600 -0.006 0.000 1.014 171 S CA 1.361 59.567 58.200 0.009 0.000 0.965 171 S CB -0.449 62.755 63.200 0.007 0.000 0.785 171 S HN 0.376 nan 8.310 nan 0.000 0.495 172 L N 1.538 122.758 121.223 -0.005 0.000 2.027 172 L HA 0.063 4.405 4.340 0.004 0.000 0.206 172 L C 2.213 179.036 176.870 -0.078 0.000 1.074 172 L CA 1.531 56.342 54.840 -0.048 0.000 0.745 172 L CB -0.682 41.352 42.059 -0.043 0.000 0.898 172 L HN 0.223 nan 8.230 nan 0.000 0.433 173 I N -0.203 120.367 120.570 -0.001 0.000 2.179 173 I HA -0.276 3.896 4.170 0.004 0.000 0.242 173 I C 2.694 178.816 176.117 0.008 0.000 1.088 173 I CA 1.472 62.787 61.300 0.025 0.000 1.357 173 I CB -1.353 36.728 38.000 0.135 0.000 1.051 173 I HN 0.431 nan 8.210 nan 0.000 0.409 174 R N 1.167 121.681 120.500 0.024 0.000 2.091 174 R HA -0.191 4.152 4.340 0.004 0.000 0.238 174 R C 2.002 178.325 176.300 0.038 0.000 1.136 174 R CA 1.807 57.940 56.100 0.054 0.000 0.959 174 R CB -0.106 30.212 30.300 0.029 0.000 0.856 174 R HN 0.336 nan 8.270 nan 0.000 0.437 175 N N 0.632 119.304 118.700 -0.046 0.000 2.188 175 N HA -0.118 4.624 4.740 0.004 0.000 0.184 175 N C 1.804 177.183 175.510 -0.218 0.000 1.018 175 N CA 1.282 54.272 53.050 -0.099 0.000 0.858 175 N CB -0.142 38.291 38.487 -0.091 0.000 0.989 175 N HN 0.323 nan 8.380 nan 0.000 0.426 176 I N -0.100 120.273 120.570 -0.328 0.000 2.252 176 I HA -0.253 3.919 4.170 0.004 0.000 0.245 176 I C 2.041 177.816 176.117 -0.570 0.000 1.102 176 I CA 0.776 61.714 61.300 -0.604 0.000 1.385 176 I CB -0.249 37.193 38.000 -0.930 0.000 1.064 176 I HN -0.013 nan 8.210 nan 0.000 0.414 177 F N 2.172 121.833 119.950 -0.482 0.000 2.069 177 F HA -0.330 4.199 4.527 0.003 0.000 0.298 177 F C 2.858 178.591 175.800 -0.111 0.000 1.113 177 F CA 2.383 60.289 58.000 -0.158 0.000 1.214 177 F CB -0.805 38.232 39.000 0.061 0.000 0.978 177 F HN 0.158 nan 8.300 nan 0.000 0.474 178 T N -3.179 111.289 114.554 -0.142 0.000 2.881 178 T HA -0.172 4.180 4.350 0.004 0.000 0.270 178 T C 1.887 176.393 174.700 -0.324 0.000 1.068 178 T CA 1.751 63.712 62.100 -0.232 0.000 1.131 178 T CB -1.233 67.597 68.868 -0.065 0.000 0.871 178 T HN 0.324 nan 8.240 nan 0.000 0.479 179 T N 1.063 115.372 114.554 -0.408 0.000 2.759 179 T HA 0.042 4.394 4.350 0.004 0.000 0.269 179 T C 1.073 175.331 174.700 -0.737 0.000 1.042 179 T CA 1.381 63.123 62.100 -0.597 0.000 1.140 179 T CB -0.373 67.982 68.868 -0.854 0.000 0.864 179 T HN 0.529 nan 8.240 nan 0.000 0.455 180 F N 0.536 120.278 119.950 -0.346 0.000 2.653 180 F HA 0.327 4.856 4.527 0.003 0.000 0.288 180 F C 1.108 176.734 175.800 -0.291 0.000 1.121 180 F CA -0.169 57.675 58.000 -0.260 0.000 1.384 180 F CB -0.041 38.865 39.000 -0.156 0.000 1.115 180 F HN 0.027 nan 8.300 nan 0.000 0.599 181 N N -0.178 118.310 118.700 -0.353 0.000 2.538 181 N HA 0.159 4.901 4.740 0.004 0.000 0.291 181 N C -0.273 174.948 175.510 -0.481 0.000 1.323 181 N CA -0.180 52.553 53.050 -0.527 0.000 0.934 181 N CB 0.559 38.411 38.487 -1.059 0.000 1.255 181 N HN 0.059 nan 8.380 nan 0.000 0.509 187 P HA -0.225 nan 4.420 nan 0.000 0.217 187 P C 1.234 178.469 177.300 -0.109 0.000 1.158 187 P CA 1.710 64.767 63.100 -0.072 0.000 0.887 187 P CB -0.086 31.587 31.700 -0.045 0.000 0.792 188 E N -0.067 120.059 120.200 -0.124 0.000 2.268 188 E HA -0.165 4.187 4.350 0.004 0.000 0.195 188 E C 1.746 178.018 176.600 -0.546 0.000 0.995 188 E CA 1.023 57.309 56.400 -0.189 0.000 0.836 188 E CB -0.788 28.869 29.700 -0.072 0.000 0.763 188 E HN 0.348 nan 8.360 nan 0.000 0.491 189 R N 0.637 120.812 120.500 -0.541 0.000 2.236 189 R HA 0.131 4.474 4.340 0.004 0.000 0.208 189 R C 2.272 178.369 176.300 -0.340 0.000 1.036 189 R CA 0.346 55.996 56.100 -0.751 0.000 1.001 189 R CB -0.098 30.108 30.300 -0.157 0.000 0.896 189 R HN 0.124 nan 8.270 nan 0.000 0.464 190 R N 0.601 120.981 120.500 -0.200 0.000 2.285 190 R HA -0.051 4.291 4.340 0.004 0.000 0.213 190 R C 1.722 178.009 176.300 -0.022 0.000 1.068 190 R CA 1.183 57.241 56.100 -0.070 0.000 1.004 190 R CB 0.019 30.284 30.300 -0.059 0.000 0.873 190 R HN 0.179 nan 8.270 nan 0.000 0.467 191 V N -3.379 116.500 119.914 -0.058 0.000 3.483 191 V HA 0.206 4.329 4.120 0.004 0.000 0.301 191 V C -0.053 176.132 176.094 0.152 0.000 1.389 191 V CA -0.493 61.818 62.300 0.019 0.000 1.101 191 V CB -0.450 31.382 31.823 0.015 0.000 0.971 191 V HN -0.082 nan 8.190 nan 0.000 0.434 192 Y N 1.391 121.699 120.300 0.014 0.000 2.319 192 Y HA 0.624 5.176 4.550 0.004 0.000 0.328 192 Y C 0.924 176.787 175.900 -0.062 0.000 1.133 192 Y CA -0.998 57.069 58.100 -0.055 0.000 1.265 192 Y CB 1.154 39.531 38.460 -0.139 0.000 1.218 192 Y HN 0.151 nan 8.280 nan 0.000 0.508 193 S N 4.932 120.626 115.700 -0.010 0.000 2.541 193 S HA 0.562 5.034 4.470 0.004 0.000 0.283 193 S C -0.874 173.606 174.600 -0.200 0.000 1.196 193 S CA -0.734 57.370 58.200 -0.159 0.000 1.062 193 S CB 0.744 63.845 63.200 -0.164 0.000 1.009 193 S HN 0.631 nan 8.310 nan 0.000 0.502 194 W N 1.858 123.010 121.300 -0.246 0.000 3.033 194 W HA 0.721 5.383 4.660 0.003 0.000 0.336 194 W C -1.681 174.754 176.519 -0.141 0.000 1.173 194 W CA -1.099 56.065 57.345 -0.302 0.000 1.185 194 W CB 1.251 30.547 29.460 -0.274 0.000 1.425 194 W HN 0.476 nan 8.180 nan 0.000 0.536 195 M N 2.929 122.645 119.600 0.194 0.000 2.267 195 M HA 0.404 4.886 4.480 0.004 0.000 0.289 195 M C -1.811 174.718 176.300 0.382 0.000 1.043 195 M CA -0.626 54.783 55.300 0.183 0.000 0.928 195 M CB 2.307 34.935 32.600 0.046 0.000 1.613 195 M HN 0.257 nan 8.290 nan 0.000 0.450 196 V N 5.604 125.752 119.914 0.390 0.000 2.328 196 V HA 0.527 4.649 4.120 0.004 0.000 0.278 196 V C -0.644 175.613 176.094 0.273 0.000 1.021 196 V CA -0.598 61.924 62.300 0.370 0.000 0.838 196 V CB 1.418 33.466 31.823 0.376 0.000 0.999 196 V HN 0.632 nan 8.190 nan 0.000 0.447 197 V N 4.107 124.122 119.914 0.169 0.000 2.588 197 V HA 1.048 5.170 4.120 0.004 0.000 0.304 197 V C 0.517 176.618 176.094 0.012 0.000 1.042 197 V CA 0.310 62.660 62.300 0.082 0.000 0.877 197 V CB 1.230 33.066 31.823 0.021 0.000 0.996 197 V HN 1.109 nan 8.190 nan 0.000 0.425 198 G N 2.956 111.741 108.800 -0.024 0.000 2.367 198 G HA2 0.237 4.199 3.960 0.004 0.000 0.272 198 G HA3 0.237 4.199 3.960 0.004 0.000 0.272 198 G C -1.868 172.886 174.900 -0.244 0.000 1.271 198 G CA -0.501 44.496 45.100 -0.172 0.000 0.893 198 G HN 0.562 nan 8.290 nan 0.000 0.485 199 D N 0.226 120.423 120.400 -0.340 0.000 2.411 199 D HA 0.487 5.129 4.640 0.004 0.000 0.225 199 D C 0.419 176.555 176.300 -0.273 0.000 1.156 199 D CA -0.647 53.197 54.000 -0.258 0.000 0.874 199 D CB 0.322 40.875 40.800 -0.413 0.000 1.034 199 D HN 0.138 nan 8.370 nan 0.000 0.502 200 F N 2.106 121.936 119.950 -0.199 0.000 2.710 200 F HA 0.066 4.595 4.527 0.003 0.000 0.298 200 F C 1.516 177.313 175.800 -0.005 0.000 1.137 200 F CA -0.154 57.757 58.000 -0.147 0.000 1.444 200 F CB -0.083 38.711 39.000 -0.343 0.000 1.111 200 F HN 0.355 nan 8.300 nan 0.000 0.580 201 N N 1.289 120.094 118.700 0.174 0.000 2.725 201 N HA -0.238 4.504 4.740 0.004 0.000 0.249 201 N C -0.449 175.165 175.510 0.173 0.000 1.103 201 N CA 1.083 54.222 53.050 0.150 0.000 0.707 201 N CB -0.891 37.660 38.487 0.108 0.000 1.043 201 N HN 0.510 nan 8.380 nan 0.000 0.553 202 R N -2.743 117.906 120.500 0.249 0.000 2.690 202 R HA 0.706 5.048 4.340 0.004 0.000 0.269 202 R C -0.911 175.561 176.300 0.287 0.000 1.037 202 R CA -0.403 55.829 56.100 0.220 0.000 0.877 202 R CB 0.570 30.984 30.300 0.190 0.000 1.255 202 R HN -0.037 nan 8.270 nan 0.000 0.467 203 A N 2.082 125.006 122.820 0.173 0.000 2.483 203 A HA 0.338 4.660 4.320 0.004 0.000 0.238 203 A C -1.722 175.867 177.584 0.008 0.000 1.070 203 A CA -1.213 50.884 52.037 0.099 0.000 0.770 203 A CB -0.100 18.925 19.000 0.040 0.000 1.008 203 A HN 0.656 nan 8.150 nan 0.000 0.497 204 P HA -0.176 nan 4.420 nan 0.000 0.215 204 P C 1.603 178.778 177.300 -0.207 0.000 1.153 204 P CA 2.368 65.159 63.100 -0.516 0.000 0.853 204 P CB 0.132 31.393 31.700 -0.731 0.000 0.788 205 A N -0.335 122.405 122.820 -0.133 0.000 1.969 205 A HA -0.219 4.103 4.320 0.004 0.000 0.218 205 A C 2.332 179.894 177.584 -0.037 0.000 1.169 205 A CA 1.638 53.630 52.037 -0.075 0.000 0.635 205 A CB -1.569 17.398 19.000 -0.055 0.000 0.810 205 A HN 0.186 nan 8.150 nan 0.000 0.445 206 N N 0.115 118.807 118.700 -0.012 0.000 2.142 206 N HA -0.151 4.591 4.740 0.004 0.000 0.186 206 N C 1.743 177.266 175.510 0.023 0.000 1.023 206 N CA 1.742 54.802 53.050 0.016 0.000 0.852 206 N CB -0.268 38.245 38.487 0.042 0.000 0.998 206 N HN 0.358 nan 8.380 nan 0.000 0.424 207 L N 2.036 123.278 121.223 0.030 0.000 2.056 207 L HA -0.052 4.290 4.340 0.004 0.000 0.207 207 L C 2.420 179.289 176.870 -0.002 0.000 1.078 207 L CA 1.749 56.609 54.840 0.035 0.000 0.749 207 L CB -0.978 41.110 42.059 0.048 0.000 0.901 207 L HN 0.224 nan 8.230 nan 0.000 0.433 208 E N -0.794 119.388 120.200 -0.031 0.000 2.058 208 E HA -0.218 4.135 4.350 0.004 0.000 0.194 208 E C 1.997 178.582 176.600 -0.024 0.000 0.997 208 E CA 2.069 58.446 56.400 -0.038 0.000 0.801 208 E CB -0.072 29.594 29.700 -0.057 0.000 0.746 208 E HN 0.411 nan 8.360 nan 0.000 0.450 209 V N 1.285 121.188 119.914 -0.018 0.000 2.295 209 V HA -0.259 3.863 4.120 0.004 0.000 0.246 209 V C 2.539 178.629 176.094 -0.006 0.000 1.049 209 V CA 1.836 64.129 62.300 -0.012 0.000 1.024 209 V CB -0.928 30.891 31.823 -0.007 0.000 0.648 209 V HN 0.464 nan 8.190 nan 0.000 0.447 210 A N -0.372 122.449 122.820 0.002 0.000 1.908 210 A HA -0.181 4.141 4.320 0.004 0.000 0.218 210 A C 2.224 179.808 177.584 0.001 0.000 1.181 210 A CA 1.785 53.827 52.037 0.007 0.000 0.627 210 A CB -0.638 18.376 19.000 0.022 0.000 0.818 210 A HN 0.502 nan 8.150 nan 0.000 0.445 211 L N -1.018 120.203 121.223 -0.003 0.000 2.265 211 L HA -0.167 4.175 4.340 0.004 0.000 0.215 211 L C 2.597 179.449 176.870 -0.030 0.000 1.117 211 L CA 0.876 55.707 54.840 -0.014 0.000 0.782 211 L CB -0.328 41.721 42.059 -0.017 0.000 0.914 211 L HN 0.393 nan 8.230 nan 0.000 0.441 212 R N -0.593 119.892 120.500 -0.026 0.000 2.241 212 R HA -0.149 4.193 4.340 0.004 0.000 0.224 212 R C 1.876 178.160 176.300 -0.027 0.000 1.101 212 R CA 0.601 56.683 56.100 -0.029 0.000 0.995 212 R CB -0.081 30.205 30.300 -0.022 0.000 0.870 212 R HN 0.393 nan 8.270 nan 0.000 0.463 213 Q N 0.495 120.283 119.800 -0.021 0.000 2.488 213 Q HA -0.027 4.315 4.340 0.004 0.000 0.211 213 Q C -0.094 175.891 176.000 -0.025 0.000 0.967 213 Q CA 0.888 56.680 55.803 -0.017 0.000 0.926 213 Q CB 0.463 29.195 28.738 -0.009 0.000 0.992 213 Q HN 0.235 nan 8.270 nan 0.000 0.506 214 E N 0.098 120.273 120.200 -0.041 0.000 3.037 214 E HA 0.192 4.544 4.350 0.004 0.000 0.220 214 E C -2.012 174.532 176.600 -0.094 0.000 1.142 214 E CA -1.804 54.559 56.400 -0.062 0.000 0.888 214 E CB 1.463 31.119 29.700 -0.074 0.000 1.329 214 E HN -0.036 nan 8.360 nan 0.000 0.409 215 P HA -0.245 nan 4.420 nan 0.000 0.216 215 P C 1.274 178.505 177.300 -0.116 0.000 1.157 215 P CA 1.904 64.961 63.100 -0.073 0.000 0.880 215 P CB 0.361 32.037 31.700 -0.041 0.000 0.791 216 A N -1.067 121.670 122.820 -0.139 0.000 1.933 216 A HA -0.148 4.174 4.320 0.004 0.000 0.218 216 A C 2.316 179.574 177.584 -0.543 0.000 1.175 216 A CA 1.782 53.694 52.037 -0.207 0.000 0.628 216 A CB -1.611 17.341 19.000 -0.080 0.000 0.814 216 A HN 0.052 nan 8.150 nan 0.000 0.444 217 V N -0.763 118.769 119.914 -0.636 0.000 2.283 217 V HA -0.178 3.944 4.120 0.004 0.000 0.243 217 V C 2.769 178.656 176.094 -0.345 0.000 1.039 217 V CA 2.174 64.014 62.300 -0.767 0.000 1.016 217 V CB -0.807 30.756 31.823 -0.433 0.000 0.650 217 V HN 0.643 nan 8.190 nan 0.000 0.449 218 S N -0.246 115.330 115.700 -0.206 0.000 2.370 218 S HA -0.261 4.211 4.470 0.004 0.000 0.226 218 S C 1.885 176.430 174.600 -0.093 0.000 1.033 218 S CA 2.058 60.191 58.200 -0.112 0.000 1.011 218 S CB -0.291 62.860 63.200 -0.081 0.000 0.852 218 S HN 0.739 nan 8.310 nan 0.000 0.457 219 E N 0.228 120.366 120.200 -0.103 0.000 2.358 219 E HA 0.073 4.425 4.350 0.004 0.000 0.195 219 E C 0.938 177.523 176.600 -0.025 0.000 1.010 219 E CA 0.297 56.664 56.400 -0.054 0.000 0.856 219 E CB -0.031 29.646 29.700 -0.038 0.000 0.795 219 E HN 0.481 nan 8.360 nan 0.000 0.504 220 N N 1.040 119.708 118.700 -0.053 0.000 2.235 220 N HA 0.012 4.754 4.740 0.004 0.000 0.209 220 N C -0.116 175.453 175.510 0.097 0.000 1.122 220 N CA 0.389 53.485 53.050 0.076 0.000 0.845 220 N CB 1.040 39.604 38.487 0.129 0.000 1.004 220 N HN 0.131 nan 8.380 nan 0.000 0.499 221 T N -2.251 112.295 114.554 -0.014 0.000 2.901 221 T HA 0.581 4.934 4.350 0.004 0.000 0.293 221 T C -0.730 173.937 174.700 -0.054 0.000 1.084 221 T CA -0.726 61.340 62.100 -0.056 0.000 1.008 221 T CB 2.699 71.546 68.868 -0.035 0.000 1.170 221 T HN -0.161 nan 8.240 nan 0.000 0.509 222 I N 1.687 122.215 120.570 -0.069 0.000 2.607 222 I HA 0.394 4.567 4.170 0.004 0.000 0.290 222 I C -1.493 174.602 176.117 -0.036 0.000 1.129 222 I CA -1.440 59.831 61.300 -0.048 0.000 1.042 222 I CB 1.926 39.899 38.000 -0.045 0.000 1.242 222 I HN 0.716 nan 8.210 nan 0.000 0.421 223 I N 7.989 128.539 120.570 -0.034 0.000 2.371 223 I HA 0.242 4.414 4.170 0.004 0.000 0.290 223 I C -0.109 176.008 176.117 0.000 0.000 1.028 223 I CA -0.346 60.938 61.300 -0.026 0.000 1.345 223 I CB 1.015 38.961 38.000 -0.090 0.000 1.407 223 I HN 0.317 nan 8.210 nan 0.000 0.501 224 I N 6.154 126.771 120.570 0.079 0.000 2.382 224 I HA 0.597 4.769 4.170 0.004 0.000 0.286 224 I C 0.124 176.406 176.117 0.275 0.000 1.002 224 I CA 0.017 61.410 61.300 0.155 0.000 1.135 224 I CB 1.638 39.773 38.000 0.226 0.000 1.288 224 I HN 0.662 nan 8.210 nan 0.000 0.448 225 A N 6.820 129.724 122.820 0.140 0.000 2.572 225 A HA 0.972 5.295 4.320 0.004 0.000 0.295 225 A C -2.875 174.748 177.584 0.064 0.000 1.072 225 A CA -1.427 50.689 52.037 0.132 0.000 0.691 225 A CB 1.182 20.045 19.000 -0.229 0.000 1.291 225 A HN 0.410 nan 8.150 nan 0.000 0.404 226 P HA 0.333 nan 4.420 nan 0.000 0.274 226 P C 0.710 178.010 177.300 0.001 0.000 1.256 226 P CA 0.158 63.274 63.100 0.027 0.000 0.795 226 P CB 0.531 32.253 31.700 0.037 0.000 1.038 227 T N -4.597 109.950 114.554 -0.013 0.000 3.044 227 T HA 0.219 4.571 4.350 0.004 0.000 0.260 227 T C 0.309 174.997 174.700 -0.020 0.000 1.019 227 T CA -0.097 61.991 62.100 -0.021 0.000 0.921 227 T CB -0.171 68.682 68.868 -0.025 0.000 1.053 227 T HN 0.272 nan 8.240 nan 0.000 0.533 228 E N 2.231 122.417 120.200 -0.022 0.000 2.222 228 E HA 0.395 4.747 4.350 0.004 0.000 0.272 228 E C -2.758 173.828 176.600 -0.022 0.000 0.982 228 E CA -2.691 53.683 56.400 -0.044 0.000 0.842 228 E CB 1.086 30.737 29.700 -0.082 0.000 1.144 228 E HN 0.125 nan 8.360 nan 0.000 0.397 229 P HA -0.071 nan 4.420 nan 0.000 0.265 229 P C 0.311 177.644 177.300 0.055 0.000 1.187 229 P CA 0.471 63.582 63.100 0.018 0.000 0.766 229 P CB 0.471 32.161 31.700 -0.017 0.000 0.820 230 T N -1.820 112.869 114.554 0.225 0.000 3.084 230 T HA 0.127 4.479 4.350 0.004 0.000 0.270 230 T C 0.157 175.185 174.700 0.546 0.000 1.008 230 T CA 0.119 62.453 62.100 0.389 0.000 0.900 230 T CB -0.402 68.698 68.868 0.387 0.000 1.084 230 T HN 0.488 nan 8.240 nan 0.000 0.538 231 H N 0.211 119.453 119.070 0.286 0.000 3.012 231 H HA 0.421 4.979 4.556 0.004 0.000 0.367 231 H C 0.038 175.467 175.328 0.168 0.000 1.211 231 H CA -0.810 55.279 56.048 0.069 0.000 1.139 231 H CB 1.891 31.554 29.762 -0.165 0.000 1.838 231 H HN -0.081 nan 8.280 nan 0.000 0.550 232 R N 0.753 120.966 120.500 -0.479 0.000 2.357 232 R HA -0.055 4.287 4.340 0.004 0.000 0.202 232 R C 1.544 177.733 176.300 -0.186 0.000 1.047 232 R CA 1.054 57.025 56.100 -0.214 0.000 1.034 232 R CB 0.176 30.341 30.300 -0.225 0.000 0.875 232 R HN 0.481 nan 8.270 nan 0.000 0.473 233 S N -1.261 114.336 115.700 -0.171 0.000 2.527 233 S HA 0.090 4.562 4.470 0.004 0.000 0.222 233 S C 1.526 176.176 174.600 0.083 0.000 0.985 233 S CA 0.488 58.725 58.200 0.062 0.000 0.921 233 S CB 0.602 63.976 63.200 0.290 0.000 0.772 233 S HN 0.454 nan 8.310 nan 0.000 0.529 234 G N 1.193 110.045 108.800 0.088 0.000 2.213 234 G HA2 -0.216 3.746 3.960 0.004 0.000 0.226 234 G HA3 -0.216 3.746 3.960 0.004 0.000 0.226 234 G C -0.077 174.883 174.900 0.099 0.000 0.992 234 G CA -0.144 44.998 45.100 0.071 0.000 0.632 234 G HN 0.495 nan 8.290 nan 0.000 0.511 235 N N 0.288 119.081 118.700 0.154 0.000 2.467 235 N HA 0.465 5.207 4.740 0.004 0.000 0.262 235 N C 0.222 175.841 175.510 0.181 0.000 1.234 235 N CA 0.100 53.241 53.050 0.153 0.000 0.952 235 N CB 0.788 39.369 38.487 0.157 0.000 1.158 235 N HN 0.287 nan 8.380 nan 0.000 0.463 236 I N 2.487 123.158 120.570 0.168 0.000 2.307 236 I HA 0.136 4.308 4.170 0.004 0.000 0.287 236 I C 0.929 177.246 176.117 0.332 0.000 1.054 236 I CA -0.056 61.372 61.300 0.214 0.000 1.218 236 I CB 0.504 38.576 38.000 0.119 0.000 1.398 236 I HN 0.318 nan 8.210 nan 0.000 0.475 237 L N 3.888 125.341 121.223 0.383 0.000 2.749 237 L HA 0.310 4.652 4.340 0.004 0.000 0.242 237 L C -0.128 176.957 176.870 0.358 0.000 1.103 237 L CA 0.174 55.247 54.840 0.388 0.000 0.906 237 L CB 0.265 42.473 42.059 0.249 0.000 1.228 237 L HN 0.473 nan 8.230 nan 0.000 0.517 238 D N 0.431 121.091 120.400 0.432 0.000 2.381 238 D HA 0.502 5.144 4.640 0.004 0.000 0.235 238 D C -0.995 175.631 176.300 0.544 0.000 1.068 238 D CA -0.016 54.190 54.000 0.344 0.000 0.832 238 D CB 1.749 42.752 40.800 0.338 0.000 1.101 238 D HN 0.016 nan 8.370 nan 0.000 0.515 239 Y N -0.134 120.474 120.300 0.513 0.000 2.982 239 Y HA 0.706 5.258 4.550 0.003 0.000 0.312 239 Y C -1.691 174.463 175.900 0.423 0.000 1.601 239 Y CA -1.345 57.084 58.100 0.547 0.000 1.092 239 Y CB 0.701 39.350 38.460 0.314 0.000 1.918 239 Y HN 0.333 nan 8.280 nan 0.000 0.425 240 A N 0.480 123.534 122.820 0.390 0.000 2.527 240 A HA 0.829 5.151 4.320 0.004 0.000 0.293 240 A C -2.031 175.609 177.584 0.094 0.000 1.117 240 A CA -0.755 51.303 52.037 0.035 0.000 0.723 240 A CB 1.885 20.478 19.000 -0.678 0.000 1.313 240 A HN 1.008 nan 8.150 nan 0.000 0.411 241 I N 0.969 121.593 120.570 0.091 0.000 2.569 241 I HA 0.679 4.851 4.170 0.004 0.000 0.290 241 I C -1.716 174.432 176.117 0.050 0.000 1.088 241 I CA -1.018 60.320 61.300 0.063 0.000 1.047 241 I CB 1.739 39.789 38.000 0.083 0.000 1.237 241 I HN 0.813 nan 8.210 nan 0.000 0.421 242 L N 4.746 125.913 121.223 -0.092 0.000 2.359 242 L HA 0.689 5.031 4.340 0.004 0.000 0.256 242 L C -1.383 175.180 176.870 -0.513 0.000 1.026 242 L CA -0.643 54.032 54.840 -0.274 0.000 0.828 242 L CB 1.522 43.471 42.059 -0.182 0.000 1.406 242 L HN 0.633 nan 8.230 nan 0.000 0.413 243 H N -0.076 118.400 119.070 -0.989 0.000 2.727 243 H HA 0.561 5.119 4.556 0.003 0.000 0.330 243 H C -1.716 173.282 175.328 -0.548 0.000 0.986 243 H CA -0.415 55.092 56.048 -0.903 0.000 1.251 243 H CB 1.176 30.034 29.762 -1.508 0.000 1.493 243 H HN 0.803 nan 8.280 nan 0.000 0.515 244 D N 3.961 123.903 120.400 -0.764 0.000 2.412 244 D HA 0.219 4.861 4.640 0.004 0.000 0.224 244 D C 0.927 176.856 176.300 -0.618 0.000 1.093 244 D CA 0.054 53.754 54.000 -0.500 0.000 0.850 244 D CB 1.134 41.807 40.800 -0.211 0.000 1.046 244 D HN 0.742 nan 8.370 nan 0.000 0.507 245 A N 3.782 126.281 122.820 -0.535 0.000 2.131 245 A HA -0.207 4.116 4.320 0.004 0.000 0.220 245 A C 1.341 178.786 177.584 -0.231 0.000 1.158 245 A CA 1.307 53.142 52.037 -0.338 0.000 0.665 245 A CB -0.635 18.254 19.000 -0.185 0.000 0.795 245 A HN 0.731 nan 8.150 nan 0.000 0.460 246 H N -1.208 117.780 119.070 -0.137 0.000 2.547 246 H HA 0.331 4.889 4.556 0.003 0.000 0.272 246 H C 0.104 175.394 175.328 -0.064 0.000 0.989 246 H CA 0.468 56.474 56.048 -0.070 0.000 1.214 246 H CB -0.068 29.661 29.762 -0.054 0.000 1.389 246 H HN 0.349 nan 8.280 nan 0.000 0.577 247 L N 1.103 122.329 121.223 0.005 0.000 2.334 247 L HA 0.420 4.762 4.340 0.004 0.000 0.276 247 L C -2.276 174.599 176.870 0.008 0.000 1.014 247 L CA -2.407 52.432 54.840 -0.001 0.000 0.815 247 L CB 2.051 44.094 42.059 -0.027 0.000 1.268 247 L HN -0.088 nan 8.230 nan 0.000 0.428 248 P HA 0.183 nan 4.420 nan 0.000 0.276 248 P C -0.824 176.510 177.300 0.056 0.000 1.261 248 P CA -0.812 62.316 63.100 0.046 0.000 0.800 248 P CB 0.514 32.235 31.700 0.035 0.000 1.066 249 R N 1.179 121.722 120.500 0.072 0.000 2.638 249 R HA -0.046 4.296 4.340 0.004 0.000 0.268 249 R C 0.392 176.713 176.300 0.034 0.000 1.006 249 R CA 0.509 56.648 56.100 0.065 0.000 1.088 249 R CB -0.169 30.168 30.300 0.062 0.000 0.950 249 R HN 0.435 nan 8.270 nan 0.000 0.419 250 R N 0.721 121.234 120.500 0.021 0.000 3.977 250 R HA -0.164 4.178 4.340 0.004 0.000 0.428 250 R C -0.130 176.173 176.300 0.004 0.000 1.079 250 R CA 1.739 57.843 56.100 0.006 0.000 1.269 250 R CB -0.974 29.330 30.300 0.006 0.000 1.856 250 R HN 0.743 nan 8.270 nan 0.000 0.551 251 E N 0.180 120.384 120.200 0.008 0.000 2.603 251 E HA 0.067 4.420 4.350 0.004 0.000 0.211 251 E C 0.824 177.420 176.600 -0.008 0.000 0.995 251 E CA -0.188 56.213 56.400 0.002 0.000 0.990 251 E CB 0.527 30.231 29.700 0.007 0.000 1.036 251 E HN 0.305 nan 8.360 nan 0.000 0.475 252 Q N 0.406 120.198 119.800 -0.013 0.000 2.291 252 Q HA -0.051 4.291 4.340 0.004 0.000 0.206 252 Q C 1.872 177.854 176.000 -0.030 0.000 0.976 252 Q CA 0.980 56.764 55.803 -0.033 0.000 0.875 252 Q CB -0.230 28.485 28.738 -0.038 0.000 0.927 252 Q HN 0.228 nan 8.270 nan 0.000 0.450 253 A N 0.855 123.663 122.820 -0.020 0.000 2.248 253 A HA -0.126 4.196 4.320 0.004 0.000 0.210 253 A C 1.840 179.417 177.584 -0.012 0.000 1.174 253 A CA 0.554 52.582 52.037 -0.016 0.000 0.750 253 A CB -0.319 18.673 19.000 -0.014 0.000 0.780 253 A HN 0.206 nan 8.150 nan 0.000 0.478 254 R N -0.282 120.210 120.500 -0.014 0.000 2.307 254 R HA 0.017 4.359 4.340 0.004 0.000 0.199 254 R C 0.160 176.452 176.300 -0.013 0.000 1.000 254 R CA 0.057 56.151 56.100 -0.011 0.000 1.023 254 R CB -0.000 30.294 30.300 -0.009 0.000 0.908 254 R HN 0.474 nan 8.270 nan 0.000 0.473 255 E N 1.630 121.820 120.200 -0.016 0.000 2.465 255 E HA -0.102 4.250 4.350 0.004 0.000 0.260 255 E C -0.007 176.595 176.600 0.003 0.000 0.980 255 E CA 0.380 56.772 56.400 -0.014 0.000 0.927 255 E CB 0.524 30.214 29.700 -0.017 0.000 0.934 255 E HN -0.127 nan 8.360 nan 0.000 0.459 256 R N 4.730 125.234 120.500 0.005 0.000 3.351 256 R HA 0.294 4.636 4.340 0.004 0.000 0.296 256 R C -0.409 175.915 176.300 0.040 0.000 1.427 256 R CA -0.104 56.006 56.100 0.016 0.000 1.257 256 R CB -0.751 29.552 30.300 0.005 0.000 1.378 256 R HN 0.492 nan 8.270 nan 0.000 0.610 257 I N -0.144 120.461 120.570 0.060 0.000 2.406 257 I HA 0.392 4.564 4.170 0.004 0.000 0.290 257 I C 0.540 176.730 176.117 0.121 0.000 0.999 257 I CA -0.841 60.523 61.300 0.106 0.000 1.124 257 I CB 2.234 40.317 38.000 0.138 0.000 1.289 257 I HN 0.089 nan 8.210 nan 0.000 0.441 258 G N 4.083 112.953 108.800 0.117 0.000 2.420 258 G HA2 0.735 4.697 3.960 0.004 0.000 0.331 258 G HA3 0.735 4.697 3.960 0.004 0.000 0.331 258 G C -0.908 174.051 174.900 0.097 0.000 1.168 258 G CA -0.516 44.641 45.100 0.096 0.000 0.936 258 G HN 0.715 nan 8.290 nan 0.000 0.479 259 A N 0.568 123.437 122.820 0.083 0.000 2.303 259 A HA 0.857 5.179 4.320 0.004 0.000 0.317 259 A C 0.203 177.718 177.584 -0.116 0.000 1.149 259 A CA -0.372 51.621 52.037 -0.074 0.000 0.822 259 A CB 1.488 20.552 19.000 0.107 0.000 1.131 259 A HN 1.523 nan 8.150 nan 0.000 0.493 260 S N 0.989 116.559 115.700 -0.217 0.000 2.543 260 S HA 0.482 4.954 4.470 0.004 0.000 0.274 260 S C -0.958 173.566 174.600 -0.126 0.000 1.149 260 S CA -0.716 57.409 58.200 -0.124 0.000 0.866 260 S CB 0.489 63.634 63.200 -0.092 0.000 1.111 260 S HN 0.706 nan 8.310 nan 0.000 0.457 261 L N 3.909 125.091 121.223 -0.067 0.000 2.490 261 L HA 0.233 4.575 4.340 0.004 0.000 0.274 261 L C 1.140 177.985 176.870 -0.042 0.000 1.201 261 L CA 0.196 55.019 54.840 -0.028 0.000 0.869 261 L CB 0.207 42.243 42.059 -0.039 0.000 1.123 261 L HN 0.777 nan 8.230 nan 0.000 0.484 262 M N 4.478 124.061 119.600 -0.028 0.000 3.663 262 M HA 0.103 4.586 4.480 0.004 0.000 0.198 262 M C 0.793 177.074 176.300 -0.033 0.000 1.365 262 M CA 0.000 55.275 55.300 -0.042 0.000 1.595 262 M CB -0.231 32.340 32.600 -0.047 0.000 1.120 262 M HN 0.634 nan 8.290 nan 0.000 0.522 263 L N 0.358 121.567 121.223 -0.024 0.000 2.291 263 L HA -0.167 4.175 4.340 0.004 0.000 0.214 263 L C 2.141 178.995 176.870 -0.026 0.000 1.120 263 L CA 0.504 55.334 54.840 -0.017 0.000 0.799 263 L CB -0.914 41.135 42.059 -0.018 0.000 0.925 263 L HN 0.638 nan 8.230 nan 0.000 0.446 264 N N -0.482 118.200 118.700 -0.030 0.000 2.520 264 N HA -0.190 4.552 4.740 0.004 0.000 0.185 264 N C 1.454 176.946 175.510 -0.031 0.000 1.068 264 N CA 0.802 53.835 53.050 -0.028 0.000 0.911 264 N CB -0.109 38.363 38.487 -0.025 0.000 0.961 264 N HN 0.407 nan 8.380 nan 0.000 0.446 265 Q N 0.333 120.109 119.800 -0.040 0.000 2.396 265 Q HA 0.291 4.633 4.340 0.004 0.000 0.209 265 Q C 0.502 176.466 176.000 -0.060 0.000 0.906 265 Q CA -0.024 55.750 55.803 -0.049 0.000 0.927 265 Q CB 0.525 29.229 28.738 -0.057 0.000 1.069 265 Q HN 0.452 nan 8.270 nan 0.000 0.523 266 L N 1.619 122.806 121.223 -0.060 0.000 2.380 266 L HA 0.211 4.553 4.340 0.004 0.000 0.273 266 L C 1.086 177.930 176.870 -0.044 0.000 1.138 266 L CA 0.040 54.840 54.840 -0.065 0.000 0.832 266 L CB 0.441 42.467 42.059 -0.055 0.000 1.124 266 L HN -0.120 nan 8.230 nan 0.000 0.454 267 R N 0.875 121.348 120.500 -0.045 0.000 2.538 267 R HA 0.340 4.682 4.340 0.004 0.000 0.372 267 R C -0.635 175.649 176.300 -0.026 0.000 0.950 267 R CA -0.064 56.018 56.100 -0.030 0.000 1.168 267 R CB 1.012 31.296 30.300 -0.028 0.000 1.542 267 R HN 0.607 nan 8.270 nan 0.000 0.536 268 S N 0.276 115.955 115.700 -0.035 0.000 2.656 268 S HA 0.223 4.695 4.470 0.004 0.000 0.273 268 S C -1.093 173.489 174.600 -0.031 0.000 1.168 268 S CA -0.755 57.429 58.200 -0.028 0.000 0.817 268 S CB 2.428 65.609 63.200 -0.031 0.000 1.146 268 S HN 0.081 nan 8.310 nan 0.000 0.475 269 Q N 1.204 120.994 119.800 -0.018 0.000 2.395 269 Q HA 0.264 4.606 4.340 0.004 0.000 0.271 269 Q C -0.981 174.992 176.000 -0.045 0.000 1.026 269 Q CA 0.593 56.387 55.803 -0.014 0.000 0.900 269 Q CB 0.086 28.824 28.738 0.000 0.000 1.266 269 Q HN 0.556 nan 8.270 nan 0.000 0.430 270 I N 3.683 124.216 120.570 -0.062 0.000 2.337 270 I HA 0.087 4.259 4.170 0.004 0.000 0.291 270 I C 0.809 176.932 176.117 0.010 0.000 1.046 270 I CA -0.141 61.092 61.300 -0.112 0.000 1.324 270 I CB 0.925 38.803 38.000 -0.203 0.000 1.409 270 I HN 0.872 nan 8.210 nan 0.000 0.494 271 T N 1.045 115.676 114.554 0.128 0.000 3.434 271 T HA 0.119 4.471 4.350 0.004 0.000 0.249 271 T C 0.430 175.258 174.700 0.214 0.000 1.050 271 T CA -0.298 61.908 62.100 0.178 0.000 0.952 271 T CB -0.475 68.499 68.868 0.177 0.000 1.046 271 T HN 0.646 nan 8.240 nan 0.000 0.590 272 S N -0.972 114.872 115.700 0.241 0.000 2.671 272 S HA 0.454 4.926 4.470 0.004 0.000 0.277 272 S C -0.587 174.019 174.600 0.010 0.000 1.165 272 S CA -0.817 57.439 58.200 0.094 0.000 0.822 272 S CB 1.463 64.628 63.200 -0.058 0.000 1.150 272 S HN -0.024 nan 8.310 nan 0.000 0.479 273 D N 0.560 120.951 120.400 -0.016 0.000 2.349 273 D HA 0.162 4.804 4.640 0.004 0.000 0.224 273 D C -0.061 176.100 176.300 -0.232 0.000 1.029 273 D CA 0.678 54.573 54.000 -0.175 0.000 0.879 273 D CB -0.219 40.461 40.800 -0.201 0.000 0.906 273 D HN 0.493 nan 8.370 nan 0.000 0.528 274 H N -0.516 118.549 119.070 -0.009 0.000 2.499 274 H HA 0.250 4.808 4.556 0.003 0.000 0.340 274 H C -0.342 175.050 175.328 0.107 0.000 1.148 274 H CA -0.501 55.624 56.048 0.129 0.000 1.215 274 H CB 1.082 30.902 29.762 0.098 0.000 1.529 274 H HN -0.154 nan 8.280 nan 0.000 0.510 275 F N 3.230 123.422 119.950 0.403 0.000 2.421 275 F HA 0.234 4.763 4.527 0.003 0.000 0.337 275 F C -1.719 174.261 175.800 0.301 0.000 1.105 275 F CA -2.130 56.031 58.000 0.269 0.000 1.049 275 F CB 1.137 40.218 39.000 0.135 0.000 1.139 275 F HN 0.320 nan 8.300 nan 0.000 0.479 276 P HA 0.137 nan 4.420 nan 0.000 0.271 276 P C -0.970 176.423 177.300 0.154 0.000 1.218 276 P CA -0.025 63.185 63.100 0.184 0.000 0.780 276 P CB 1.570 33.188 31.700 -0.136 0.000 0.901 277 V N 2.091 122.084 119.914 0.130 0.000 2.656 277 V HA 0.407 4.529 4.120 0.004 0.000 0.307 277 V C 0.428 176.373 176.094 -0.249 0.000 1.051 277 V CA -0.430 61.843 62.300 -0.045 0.000 0.893 277 V CB 1.830 33.671 31.823 0.030 0.000 0.999 277 V HN 0.777 nan 8.190 nan 0.000 0.426 278 S N 3.310 118.754 115.700 -0.427 0.000 2.621 278 S HA 0.879 5.351 4.470 0.004 0.000 0.302 278 S C -1.166 172.962 174.600 -0.787 0.000 1.093 278 S CA -0.607 57.356 58.200 -0.395 0.000 1.017 278 S CB 1.756 64.878 63.200 -0.130 0.000 1.077 278 S HN 0.356 nan 8.310 nan 0.000 0.517 279 F N 0.518 120.535 119.950 0.112 0.000 2.577 279 F HA 0.624 5.153 4.527 0.004 0.000 0.344 279 F C -0.628 175.236 175.800 0.107 0.000 1.145 279 F CA -0.774 57.295 58.000 0.115 0.000 0.996 279 F CB 1.924 41.011 39.000 0.144 0.000 1.248 279 F HN 0.424 nan 8.300 nan 0.000 0.447 280 V N 2.265 122.278 119.914 0.165 0.000 2.925 280 V HA 0.485 4.608 4.120 0.004 0.000 0.311 280 V C -0.065 176.090 176.094 0.102 0.000 1.104 280 V CA -1.319 61.056 62.300 0.125 0.000 0.954 280 V CB 2.269 34.131 31.823 0.064 0.000 1.022 280 V HN 0.688 nan 8.190 nan 0.000 0.427 281 R N 1.971 122.525 120.500 0.090 0.000 2.585 281 R HA 0.040 4.382 4.340 0.004 0.000 0.275 281 R C -0.381 175.943 176.300 0.040 0.000 1.018 281 R CA -0.209 55.928 56.100 0.062 0.000 1.072 281 R CB 0.261 30.588 30.300 0.046 0.000 0.953 281 R HN 0.730 nan 8.270 nan 0.000 0.419 282 D N 3.860 124.279 120.400 0.032 0.000 2.443 282 D HA -0.015 4.627 4.640 0.004 0.000 0.239 282 D C 0.473 176.780 176.300 0.012 0.000 1.136 282 D CA 0.486 54.498 54.000 0.020 0.000 0.879 282 D CB 0.659 41.468 40.800 0.015 0.000 1.195 282 D HN 0.505 nan 8.370 nan 0.000 0.443 283 R N 0.000 120.504 120.500 0.007 0.000 2.786 283 R HA 0.000 4.342 4.340 0.004 0.000 0.208 283 R CA 0.000 56.102 56.100 0.003 0.000 0.921 283 R CB 0.000 30.300 30.300 0.001 0.000 0.687 283 R HN 0.000 nan 8.270 nan 0.000 0.535