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 2ok7_1_D DATA FIRST_RESID 5 DATA SEQUENCE NFINLYTVKN PLKCKIVDKI NLVRPNSPNE VYHLEINHNG LFKYLEGHTC DATA SEQUENCE GIIPYYNELD XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XKQRCARLYS DATA SEQUENCE ISSSNNMENL SVAIKIHKYE XXXXXXXXTN YGYCSGFIKN LKINDDIYLT DATA SEQUENCE GAHGYFNLPN DAIQKNTNFI FIATGTGISP YISFLKKLFA YDKNNLYNRN DATA SEQUENCE SNYTGYITIY YGVYNEDSIL YLNELEYFQK MYPNNINIHY VFSYKXXXXX DATA SEQUENCE TSFYVQDEIY KRKTEFLNLF NNYKCELYIC GHKSIRYKVM DILKXXXXXX DATA SEQUENCE EKKKKRVHVE VY 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.123 175.510 -0.646 0.000 1.280 5 N CA 0.000 52.676 53.050 -0.623 0.000 0.885 5 N CB 0.000 38.351 38.487 -0.226 0.000 1.341 6 F N -0.431 119.487 119.950 -0.054 0.000 2.708 6 F HA 0.520 5.047 4.527 -0.000 0.000 0.300 6 F C 0.066 175.698 175.800 -0.281 0.000 1.118 6 F CA -0.718 57.188 58.000 -0.157 0.000 1.307 6 F CB 0.195 39.113 39.000 -0.137 0.000 0.986 6 F HN 0.195 nan 8.300 nan 0.000 0.522 7 I N 1.133 121.604 120.570 -0.165 0.000 2.533 7 I HA 0.007 4.176 4.170 -0.000 0.000 0.284 7 I C 0.515 176.504 176.117 -0.214 0.000 1.109 7 I CA 0.411 61.558 61.300 -0.256 0.000 1.412 7 I CB 0.040 37.914 38.000 -0.210 0.000 1.396 7 I HN 0.351 nan 8.210 nan 0.000 0.543 8 N N 3.585 122.114 118.700 -0.285 0.000 2.747 8 N HA -0.201 4.538 4.740 -0.000 0.000 0.249 8 N C 0.856 176.238 175.510 -0.215 0.000 1.107 8 N CA 0.099 53.027 53.050 -0.203 0.000 0.707 8 N CB -0.812 37.628 38.487 -0.077 0.000 1.054 8 N HN 0.577 nan 8.380 nan 0.000 0.555 9 L N -1.331 119.695 121.223 -0.328 0.000 2.079 9 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 9 L C 0.168 176.604 176.870 -0.723 0.000 1.081 9 L CA 1.507 56.021 54.840 -0.543 0.000 0.752 9 L CB -0.194 41.436 42.059 -0.715 0.000 0.896 9 L HN 0.271 nan 8.230 nan 0.000 0.433 10 Y N -1.218 119.010 120.300 -0.119 0.000 2.425 10 Y HA 0.401 4.951 4.550 -0.000 0.000 0.344 10 Y C 0.463 176.368 175.900 0.008 0.000 0.969 10 Y CA -1.101 56.982 58.100 -0.027 0.000 1.052 10 Y CB 1.672 40.147 38.460 0.026 0.000 1.215 10 Y HN -0.157 nan 8.280 nan 0.000 0.451 11 T N -2.850 111.808 114.554 0.174 0.000 2.762 11 T HA 0.356 4.706 4.350 -0.000 0.000 0.272 11 T C 0.676 175.436 174.700 0.100 0.000 0.982 11 T CA -0.692 61.490 62.100 0.136 0.000 1.013 11 T CB 0.918 69.839 68.868 0.088 0.000 1.309 11 T HN 0.296 nan 8.240 nan 0.000 0.572 12 V N 1.282 121.231 119.914 0.059 0.000 2.490 12 V HA -0.116 4.004 4.120 -0.000 0.000 0.250 12 V C 2.678 178.785 176.094 0.022 0.000 1.061 12 V CA 1.829 64.129 62.300 0.001 0.000 1.064 12 V CB -0.861 30.965 31.823 0.005 0.000 0.670 12 V HN 0.805 nan 8.190 nan 0.000 0.461 13 K N 1.153 121.587 120.400 0.057 0.000 2.148 13 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 13 K C 0.597 177.258 176.600 0.101 0.000 1.050 13 K CA 1.298 57.630 56.287 0.076 0.000 0.942 13 K CB -0.123 32.414 32.500 0.062 0.000 0.724 13 K HN 0.656 nan 8.250 nan 0.000 0.446 14 N N 0.280 119.047 118.700 0.112 0.000 2.725 14 N HA 0.206 4.946 4.740 -0.000 0.000 0.248 14 N C -3.215 172.426 175.510 0.218 0.000 1.402 14 N CA -1.383 51.765 53.050 0.163 0.000 0.766 14 N CB 1.302 39.884 38.487 0.158 0.000 1.223 14 N HN -0.175 nan 8.380 nan 0.000 0.515 15 P HA 0.235 nan 4.420 nan 0.000 0.279 15 P C -0.289 177.073 177.300 0.104 0.000 1.252 15 P CA -0.747 62.423 63.100 0.117 0.000 0.811 15 P CB 1.244 32.927 31.700 -0.029 0.000 1.035 16 L N 1.593 122.746 121.223 -0.117 0.000 2.260 16 L HA 0.309 4.649 4.340 -0.000 0.000 0.289 16 L C 0.435 177.161 176.870 -0.240 0.000 1.057 16 L CA -0.324 54.333 54.840 -0.304 0.000 0.811 16 L CB 0.022 41.637 42.059 -0.740 0.000 1.184 16 L HN 0.221 nan 8.230 nan 0.000 0.429 17 K N 5.148 125.396 120.400 -0.255 0.000 2.378 17 K HA 0.244 4.564 4.320 -0.000 0.000 0.288 17 K C -1.215 175.172 176.600 -0.354 0.000 1.057 17 K CA -0.142 55.813 56.287 -0.553 0.000 0.971 17 K CB -0.014 32.257 32.500 -0.382 0.000 0.975 17 K HN 0.758 nan 8.250 nan 0.000 0.475 18 C N 3.385 122.456 119.300 -0.382 0.000 2.913 18 C HA 0.571 5.031 4.460 -0.000 0.000 0.322 18 C C -0.668 174.202 174.990 -0.201 0.000 1.292 18 C CA -1.079 57.806 59.018 -0.222 0.000 1.649 18 C CB 1.841 29.469 27.740 -0.188 0.000 2.139 18 C HN 0.681 nan 8.230 nan 0.000 0.475 19 K N 1.315 121.632 120.400 -0.138 0.000 2.259 19 K HA 0.558 4.878 4.320 -0.000 0.000 0.252 19 K C -0.928 175.604 176.600 -0.112 0.000 0.936 19 K CA -0.438 55.779 56.287 -0.117 0.000 0.810 19 K CB 1.616 34.060 32.500 -0.093 0.000 1.143 19 K HN 0.478 nan 8.250 nan 0.000 0.427 20 I N 3.480 123.980 120.570 -0.117 0.000 2.352 20 I HA 0.032 4.201 4.170 -0.000 0.000 0.290 20 I C 1.387 177.446 176.117 -0.098 0.000 1.036 20 I CA 0.056 61.281 61.300 -0.126 0.000 1.336 20 I CB 0.968 38.871 38.000 -0.160 0.000 1.407 20 I HN 0.308 nan 8.210 nan 0.000 0.497 21 V N 4.950 124.815 119.914 -0.081 0.000 2.672 21 V HA 0.112 4.232 4.120 -0.000 0.000 0.242 21 V C 0.438 176.506 176.094 -0.044 0.000 1.059 21 V CA 1.131 63.399 62.300 -0.054 0.000 1.081 21 V CB 0.050 31.851 31.823 -0.037 0.000 0.752 21 V HN 0.722 nan 8.190 nan 0.000 0.472 22 D N -0.847 119.528 120.400 -0.042 0.000 2.602 22 D HA 0.421 5.061 4.640 -0.000 0.000 0.236 22 D C -1.062 175.215 176.300 -0.037 0.000 1.209 22 D CA -0.509 53.479 54.000 -0.019 0.000 0.831 22 D CB 2.430 43.254 40.800 0.039 0.000 1.478 22 D HN 0.073 nan 8.370 nan 0.000 0.438 23 K N 2.554 122.933 120.400 -0.034 0.000 2.640 23 K HA 0.522 4.842 4.320 -0.000 0.000 0.245 23 K C -1.434 175.199 176.600 0.056 0.000 0.962 23 K CA -0.444 55.813 56.287 -0.050 0.000 0.896 23 K CB 0.559 32.929 32.500 -0.217 0.000 1.147 23 K HN 0.354 nan 8.250 nan 0.000 0.445 24 I N 3.137 123.807 120.570 0.167 0.000 2.378 24 I HA 0.191 4.361 4.170 -0.000 0.000 0.291 24 I C -0.154 176.078 176.117 0.192 0.000 0.992 24 I CA -1.052 60.340 61.300 0.154 0.000 1.154 24 I CB 1.595 39.647 38.000 0.087 0.000 1.315 24 I HN 0.556 nan 8.210 nan 0.000 0.448 25 N N 6.228 125.013 118.700 0.142 0.000 2.423 25 N HA 0.048 4.788 4.740 -0.000 0.000 0.275 25 N C 0.701 176.141 175.510 -0.117 0.000 1.283 25 N CA 0.488 53.497 53.050 -0.068 0.000 0.932 25 N CB 0.606 39.053 38.487 -0.066 0.000 1.185 25 N HN 0.629 nan 8.380 nan 0.000 0.483 26 L N 2.632 123.752 121.223 -0.173 0.000 2.376 26 L HA -0.019 4.320 4.340 -0.000 0.000 0.219 26 L C 0.680 177.459 176.870 -0.151 0.000 1.133 26 L CA 0.298 55.022 54.840 -0.193 0.000 0.816 26 L CB -0.081 41.821 42.059 -0.261 0.000 0.933 26 L HN 0.446 nan 8.230 nan 0.000 0.449 27 V N -2.961 116.865 119.914 -0.147 0.000 3.093 27 V HA 0.497 4.617 4.120 -0.000 0.000 0.320 27 V C -0.054 175.982 176.094 -0.097 0.000 1.093 27 V CA -1.091 61.143 62.300 -0.110 0.000 1.016 27 V CB 1.714 33.468 31.823 -0.115 0.000 1.096 27 V HN 0.046 nan 8.190 nan 0.000 0.452 28 R N 1.250 121.701 120.500 -0.081 0.000 2.856 28 R HA 0.531 4.871 4.340 -0.000 0.000 0.258 28 R C -1.960 174.296 176.300 -0.074 0.000 1.066 28 R CA -1.689 54.369 56.100 -0.071 0.000 1.045 28 R CB 0.997 31.259 30.300 -0.063 0.000 1.178 28 R HN 0.447 nan 8.270 nan 0.000 0.499 29 P HA -0.197 nan 4.420 nan 0.000 0.216 29 P C -0.119 177.136 177.300 -0.075 0.000 1.154 29 P CA 1.557 64.618 63.100 -0.064 0.000 0.865 29 P CB 0.081 31.750 31.700 -0.052 0.000 0.789 30 N N -1.361 117.292 118.700 -0.079 0.000 2.521 30 N HA -0.007 4.733 4.740 -0.000 0.000 0.188 30 N C 0.354 175.811 175.510 -0.088 0.000 1.146 30 N CA -0.163 52.833 53.050 -0.090 0.000 0.893 30 N CB -0.074 38.351 38.487 -0.102 0.000 0.975 30 N HN 0.073 nan 8.380 nan 0.000 0.451 31 S N 1.265 116.911 115.700 -0.089 0.000 2.545 31 S HA 0.179 4.649 4.470 -0.000 0.000 0.275 31 S C -1.505 172.999 174.600 -0.160 0.000 1.299 31 S CA -1.612 56.528 58.200 -0.100 0.000 1.048 31 S CB 0.883 64.031 63.200 -0.087 0.000 0.938 31 S HN 0.109 nan 8.310 nan 0.000 0.496 32 P HA 0.122 nan 4.420 nan 0.000 0.249 32 P C -0.324 176.851 177.300 -0.209 0.000 1.229 32 P CA 0.159 63.091 63.100 -0.279 0.000 0.788 32 P CB 0.081 31.490 31.700 -0.484 0.000 1.072 33 N N 0.789 119.380 118.700 -0.182 0.000 2.478 33 N HA 0.226 4.966 4.740 -0.000 0.000 0.275 33 N C -0.335 175.088 175.510 -0.145 0.000 1.221 33 N CA -0.187 52.776 53.050 -0.146 0.000 0.979 33 N CB 1.111 39.527 38.487 -0.118 0.000 1.202 33 N HN 0.031 nan 8.380 nan 0.000 0.564 34 E N 0.591 120.700 120.200 -0.151 0.000 2.265 34 E HA 0.425 4.775 4.350 -0.000 0.000 0.262 34 E C -1.837 174.599 176.600 -0.273 0.000 0.889 34 E CA -0.589 55.673 56.400 -0.231 0.000 0.789 34 E CB 1.284 30.893 29.700 -0.153 0.000 1.221 34 E HN 0.293 nan 8.360 nan 0.000 0.414 35 V N 4.691 124.376 119.914 -0.383 0.000 2.733 35 V HA 0.542 4.662 4.120 -0.000 0.000 0.306 35 V C -2.072 173.781 176.094 -0.401 0.000 1.084 35 V CA -0.431 61.696 62.300 -0.288 0.000 0.905 35 V CB 1.210 32.964 31.823 -0.115 0.000 1.010 35 V HN 0.642 nan 8.190 nan 0.000 0.424 36 Y N 4.502 124.766 120.300 -0.058 0.000 2.352 36 Y HA 0.530 5.080 4.550 -0.000 0.000 0.339 36 Y C 0.236 176.103 175.900 -0.055 0.000 0.992 36 Y CA -0.370 57.690 58.100 -0.067 0.000 1.100 36 Y CB 1.494 39.893 38.460 -0.102 0.000 1.192 36 Y HN 0.923 nan 8.280 nan 0.000 0.458 37 H N 3.963 123.048 119.070 0.025 0.000 2.878 37 H HA 0.378 4.934 4.556 -0.000 0.000 0.290 37 H C -1.175 174.160 175.328 0.011 0.000 1.065 37 H CA -0.121 55.929 56.048 0.003 0.000 1.477 37 H CB 0.311 30.052 29.762 -0.035 0.000 1.484 37 H HN 0.597 nan 8.280 nan 0.000 0.504 38 L N 5.032 126.053 121.223 -0.337 0.000 2.289 38 L HA 0.289 4.629 4.340 -0.000 0.000 0.285 38 L C 0.243 176.860 176.870 -0.422 0.000 1.049 38 L CA -0.482 54.176 54.840 -0.303 0.000 0.804 38 L CB 1.481 43.377 42.059 -0.272 0.000 1.195 38 L HN 0.696 nan 8.230 nan 0.000 0.428 39 E N 4.076 124.149 120.200 -0.212 0.000 2.081 39 E HA 0.437 4.787 4.350 -0.000 0.000 0.276 39 E C -1.093 175.444 176.600 -0.105 0.000 0.950 39 E CA -0.460 55.870 56.400 -0.117 0.000 0.776 39 E CB 1.156 30.875 29.700 0.031 0.000 1.094 39 E HN 0.441 nan 8.360 nan 0.000 0.402 40 I N 4.096 124.603 120.570 -0.105 0.000 2.382 40 I HA 0.178 4.348 4.170 -0.000 0.000 0.286 40 I C -0.199 175.914 176.117 -0.006 0.000 1.002 40 I CA -0.849 60.392 61.300 -0.097 0.000 1.135 40 I CB 1.428 39.325 38.000 -0.172 0.000 1.288 40 I HN 0.383 nan 8.210 nan 0.000 0.448 41 N N 4.742 123.422 118.700 -0.033 0.000 2.422 41 N HA 0.161 4.901 4.740 -0.000 0.000 0.264 41 N C 0.086 175.575 175.510 -0.035 0.000 1.063 41 N CA -0.246 52.775 53.050 -0.049 0.000 0.959 41 N CB 0.470 38.909 38.487 -0.080 0.000 1.087 41 N HN 0.591 nan 8.380 nan 0.000 0.483 42 H N 1.318 120.354 119.070 -0.057 0.000 2.567 42 H HA 0.441 4.997 4.556 -0.000 0.000 0.267 42 H C -0.137 175.183 175.328 -0.013 0.000 1.148 42 H CA -0.654 55.364 56.048 -0.050 0.000 1.031 42 H CB -0.771 28.986 29.762 -0.009 0.000 1.691 42 H HN 0.655 nan 8.280 nan 0.000 0.588 43 N N 0.409 118.978 118.700 -0.218 0.000 2.681 43 N HA -0.234 4.506 4.740 -0.000 0.000 0.250 43 N C 1.215 176.627 175.510 -0.163 0.000 1.133 43 N CA 0.960 53.914 53.050 -0.159 0.000 0.732 43 N CB -0.951 37.500 38.487 -0.060 0.000 1.107 43 N HN 0.889 nan 8.380 nan 0.000 0.559 44 G N -1.768 106.813 108.800 -0.364 0.000 2.168 44 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.257 44 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.257 44 G C 0.612 175.599 174.900 0.145 0.000 0.997 44 G CA 0.582 45.612 45.100 -0.117 0.000 0.708 44 G HN 0.311 nan 8.290 nan 0.000 0.520 45 L N -1.277 120.112 121.223 0.276 0.000 2.408 45 L HA 0.492 4.832 4.340 -0.000 0.000 0.215 45 L C 1.234 178.316 176.870 0.354 0.000 1.081 45 L CA 0.247 55.246 54.840 0.264 0.000 0.840 45 L CB 0.004 42.179 42.059 0.193 0.000 1.002 45 L HN 0.293 nan 8.230 nan 0.000 0.468 46 F N 2.356 122.486 119.950 0.300 0.000 2.462 46 F HA 0.164 4.691 4.527 -0.000 0.000 0.360 46 F C 0.603 176.423 175.800 0.033 0.000 1.134 46 F CA -0.224 57.817 58.000 0.068 0.000 1.148 46 F CB -0.076 38.748 39.000 -0.294 0.000 1.147 46 F HN -0.193 nan 8.300 nan 0.000 0.550 47 K N 7.210 127.450 120.400 -0.267 0.000 2.172 47 K HA 0.303 4.623 4.320 -0.000 0.000 0.276 47 K C -1.077 175.324 176.600 -0.331 0.000 1.013 47 K CA -0.404 55.596 56.287 -0.478 0.000 0.913 47 K CB 1.748 33.817 32.500 -0.720 0.000 1.055 47 K HN 0.722 nan 8.250 nan 0.000 0.461 48 Y N -0.683 119.419 120.300 -0.330 0.000 2.689 48 Y HA 0.568 5.118 4.550 -0.000 0.000 0.333 48 Y C -1.440 174.647 175.900 0.312 0.000 1.208 48 Y CA -1.341 56.855 58.100 0.160 0.000 1.055 48 Y CB 0.943 39.558 38.460 0.259 0.000 1.304 48 Y HN 0.311 nan 8.280 nan 0.000 0.455 49 L N 1.341 122.969 121.223 0.676 0.000 2.313 49 L HA 0.538 4.878 4.340 -0.000 0.000 0.268 49 L C -0.540 176.499 176.870 0.282 0.000 1.010 49 L CA -1.343 53.651 54.840 0.257 0.000 0.814 49 L CB 1.736 43.831 42.059 0.060 0.000 1.304 49 L HN 0.640 nan 8.230 nan 0.000 0.441 50 E N 0.622 120.932 120.200 0.184 0.000 2.415 50 E HA 0.307 4.657 4.350 -0.000 0.000 0.263 50 E C 0.782 177.545 176.600 0.273 0.000 0.995 50 E CA 1.309 57.855 56.400 0.244 0.000 0.915 50 E CB 0.457 30.299 29.700 0.236 0.000 0.951 50 E HN 0.739 nan 8.360 nan 0.000 0.449 51 G N 2.428 111.313 108.800 0.141 0.000 2.199 51 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.254 51 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.254 51 G C 0.009 175.018 174.900 0.183 0.000 0.982 51 G CA 0.147 45.303 45.100 0.094 0.000 0.632 51 G HN 0.702 nan 8.290 nan 0.000 0.529 52 H N 0.578 119.758 119.070 0.183 0.000 2.690 52 H HA 0.490 5.046 4.556 -0.000 0.000 0.365 52 H C 0.725 176.095 175.328 0.069 0.000 1.142 52 H CA 0.894 57.033 56.048 0.152 0.000 1.417 52 H CB 0.998 30.888 29.762 0.213 0.000 1.446 52 H HN 0.184 nan 8.280 nan 0.000 0.599 53 T N 1.695 116.389 114.554 0.233 0.000 2.943 53 T HA 0.443 4.792 4.350 -0.000 0.000 0.284 53 T C -0.398 174.404 174.700 0.169 0.000 1.015 53 T CA -0.715 61.451 62.100 0.111 0.000 1.042 53 T CB 0.171 69.061 68.868 0.038 0.000 1.055 53 T HN 0.738 nan 8.240 nan 0.000 0.500 54 C N 1.556 120.926 119.300 0.117 0.000 2.667 54 C HA 1.010 5.470 4.460 -0.000 0.000 0.323 54 C C 0.581 175.674 174.990 0.172 0.000 1.214 54 C CA -0.745 58.386 59.018 0.188 0.000 1.721 54 C CB 0.557 28.213 27.740 -0.139 0.000 2.275 54 C HN 1.026 nan 8.230 nan 0.000 0.491 55 G N 0.909 109.848 108.800 0.231 0.000 2.388 55 G HA2 0.692 4.652 3.960 -0.000 0.000 0.330 55 G HA3 0.692 4.652 3.960 -0.000 0.000 0.330 55 G C -1.152 173.809 174.900 0.103 0.000 1.142 55 G CA -0.686 44.483 45.100 0.115 0.000 0.908 55 G HN 0.896 nan 8.290 nan 0.000 0.473 56 I N 1.541 122.193 120.570 0.135 0.000 2.378 56 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 56 I C -0.319 175.815 176.117 0.027 0.000 0.992 56 I CA -0.626 60.725 61.300 0.085 0.000 1.154 56 I CB 2.115 40.183 38.000 0.114 0.000 1.315 56 I HN 0.233 nan 8.210 nan 0.000 0.448 57 I N 8.419 128.957 120.570 -0.053 0.000 2.291 57 I HA 0.263 4.432 4.170 -0.000 0.000 0.290 57 I C -2.237 173.693 176.117 -0.311 0.000 1.050 57 I CA -1.811 59.408 61.300 -0.135 0.000 1.245 57 I CB 0.474 38.334 38.000 -0.233 0.000 1.405 57 I HN 0.212 nan 8.210 nan 0.000 0.478 58 P HA 0.121 nan 4.420 nan 0.000 0.271 58 P C -1.261 175.549 177.300 -0.817 0.000 1.220 58 P CA -0.062 62.260 63.100 -1.296 0.000 0.768 58 P CB 0.129 31.235 31.700 -0.990 0.000 0.848 59 Y N 1.146 120.856 120.300 -0.982 0.000 2.696 59 Y HA -0.228 4.322 4.550 0.000 0.000 0.063 59 Y C -0.200 175.652 175.900 -0.081 0.000 1.857 59 Y CA 0.616 58.549 58.100 -0.278 0.000 1.264 59 Y CB -2.295 36.067 38.460 -0.162 0.000 1.915 59 Y HN 0.497 nan 8.280 nan 0.000 0.285 60 Y N 3.208 123.443 120.300 -0.107 0.000 2.903 60 Y HA 0.320 4.870 4.550 -0.000 0.000 0.254 60 Y C -0.258 175.418 175.900 -0.373 0.000 0.938 60 Y CA -0.553 57.397 58.100 -0.250 0.000 1.148 60 Y CB 0.234 38.450 38.460 -0.407 0.000 1.178 60 Y HN 0.701 nan 8.280 nan 0.000 0.595 61 N N 1.578 119.945 118.700 -0.556 0.000 2.286 61 N HA 0.093 4.833 4.740 -0.000 0.000 0.245 61 N C -1.410 173.867 175.510 -0.388 0.000 1.363 61 N CA 0.081 52.726 53.050 -0.674 0.000 0.822 61 N CB 0.730 39.029 38.487 -0.313 0.000 1.345 61 N HN 0.616 nan 8.380 nan 0.000 0.494 62 E N 1.124 121.146 120.200 -0.296 0.000 2.199 62 E HA 0.529 4.879 4.350 -0.000 0.000 0.265 62 E C -0.908 175.599 176.600 -0.154 0.000 0.882 62 E CA -0.492 55.805 56.400 -0.172 0.000 0.759 62 E CB 2.856 32.496 29.700 -0.100 0.000 1.148 62 E HN 0.132 nan 8.360 nan 0.000 0.412 63 L N 1.456 122.611 121.223 -0.114 0.000 2.510 63 L HA 0.432 4.772 4.340 -0.000 0.000 0.252 63 L C -0.868 175.977 176.870 -0.043 0.000 1.091 63 L CA -0.993 53.800 54.840 -0.078 0.000 0.888 63 L CB 2.402 44.413 42.059 -0.080 0.000 1.507 63 L HN 0.471 nan 8.230 nan 0.000 0.407 97 Q N 0.100 119.934 119.800 0.056 0.000 2.285 97 Q HA 0.730 5.070 4.340 -0.000 0.000 0.269 97 Q C 0.787 176.862 176.000 0.125 0.000 1.030 97 Q CA 0.508 56.348 55.803 0.062 0.000 0.788 97 Q CB 1.128 29.877 28.738 0.019 0.000 1.266 97 Q HN 1.327 nan 8.270 nan 0.000 0.438 98 R N -0.166 120.391 120.500 0.095 0.000 2.104 98 R HA 0.385 4.725 4.340 -0.000 0.000 0.208 98 R C 1.524 177.871 176.300 0.078 0.000 1.168 98 R CA 1.586 57.742 56.100 0.094 0.000 0.950 98 R CB -1.382 28.952 30.300 0.056 0.000 0.778 98 R HN 2.090 nan 8.270 nan 0.000 0.482 99 C N -0.188 119.134 119.300 0.036 0.000 3.827 99 C HA 0.139 4.598 4.460 -0.000 0.000 0.304 99 C C 0.899 175.923 174.990 0.056 0.000 1.201 99 C CA -1.131 57.905 59.018 0.030 0.000 2.253 99 C CB -3.425 24.314 27.740 -0.001 0.000 1.398 99 C HN 1.224 nan 8.230 nan 0.000 0.601 100 A N 1.472 124.295 122.820 0.005 0.000 2.407 100 A HA 0.730 5.050 4.320 -0.000 0.000 0.248 100 A C 0.300 177.865 177.584 -0.031 0.000 1.082 100 A CA 0.215 52.248 52.037 -0.006 0.000 0.785 100 A CB 0.465 19.448 19.000 -0.030 0.000 1.020 100 A HN 0.723 nan 8.150 nan 0.000 0.489 101 R N 0.477 120.969 120.500 -0.014 0.000 2.562 101 R HA 0.596 4.936 4.340 -0.000 0.000 0.298 101 R C -0.941 175.160 176.300 -0.332 0.000 0.961 101 R CA -0.341 55.671 56.100 -0.148 0.000 0.881 101 R CB 1.337 31.617 30.300 -0.033 0.000 1.159 101 R HN 0.693 nan 8.270 nan 0.000 0.450 102 L N 3.769 124.669 121.223 -0.538 0.000 2.350 102 L HA 0.473 4.813 4.340 -0.000 0.000 0.275 102 L C -0.764 175.569 176.870 -0.893 0.000 1.099 102 L CA -0.375 54.160 54.840 -0.507 0.000 0.808 102 L CB 0.557 42.389 42.059 -0.377 0.000 1.149 102 L HN 0.539 nan 8.230 nan 0.000 0.442 103 Y N 0.172 120.375 120.300 -0.161 0.000 2.470 103 Y HA 0.264 4.813 4.550 -0.000 0.000 0.341 103 Y C 0.072 175.875 175.900 -0.162 0.000 1.021 103 Y CA -0.760 57.234 58.100 -0.175 0.000 1.025 103 Y CB 2.197 40.575 38.460 -0.137 0.000 1.266 103 Y HN 0.432 nan 8.280 nan 0.000 0.448 104 S N 4.086 119.767 115.700 -0.033 0.000 2.528 104 S HA 0.349 4.818 4.470 -0.000 0.000 0.277 104 S C 0.015 174.561 174.600 -0.090 0.000 1.297 104 S CA -0.599 57.555 58.200 -0.076 0.000 1.052 104 S CB 0.121 63.248 63.200 -0.122 0.000 0.917 104 S HN 0.327 nan 8.310 nan 0.000 0.492 105 I N 3.578 124.064 120.570 -0.139 0.000 2.533 105 I HA 0.050 4.220 4.170 -0.000 0.000 0.284 105 I C 1.320 177.323 176.117 -0.191 0.000 1.109 105 I CA 0.266 61.430 61.300 -0.228 0.000 1.412 105 I CB 0.627 38.383 38.000 -0.406 0.000 1.396 105 I HN 0.755 nan 8.210 nan 0.000 0.543 106 S N 2.725 118.323 115.700 -0.170 0.000 2.554 106 S HA 0.119 4.588 4.470 -0.000 0.000 0.226 106 S C 0.621 175.122 174.600 -0.165 0.000 0.980 106 S CA -0.466 57.605 58.200 -0.215 0.000 0.939 106 S CB 0.045 63.105 63.200 -0.232 0.000 0.832 106 S HN 0.704 nan 8.310 nan 0.000 0.486 107 S N 0.921 116.581 115.700 -0.066 0.000 2.758 107 S HA 0.751 5.221 4.470 -0.000 0.000 0.292 107 S C -0.123 174.572 174.600 0.158 0.000 1.131 107 S CA -0.584 57.649 58.200 0.056 0.000 0.997 107 S CB 1.378 64.641 63.200 0.106 0.000 1.111 107 S HN 0.249 nan 8.310 nan 0.000 0.552 108 S N -0.562 115.263 115.700 0.207 0.000 2.568 108 S HA 0.405 4.875 4.470 -0.000 0.000 0.302 108 S C 0.743 175.445 174.600 0.170 0.000 1.082 108 S CA -0.792 57.524 58.200 0.193 0.000 1.009 108 S CB 0.880 64.163 63.200 0.138 0.000 1.069 108 S HN 0.672 nan 8.310 nan 0.000 0.500 109 N N 3.066 121.764 118.700 -0.004 0.000 2.132 109 N HA -0.165 4.575 4.740 -0.000 0.000 0.191 109 N C 1.592 177.062 175.510 -0.067 0.000 1.015 109 N CA 1.897 54.824 53.050 -0.205 0.000 0.864 109 N CB -0.455 37.902 38.487 -0.216 0.000 1.006 109 N HN 0.787 nan 8.380 nan 0.000 0.430 110 N N 0.237 118.939 118.700 0.005 0.000 2.331 110 N HA -0.114 4.626 4.740 -0.000 0.000 0.180 110 N C 0.231 175.770 175.510 0.049 0.000 1.019 110 N CA 0.320 53.384 53.050 0.023 0.000 0.881 110 N CB -0.254 38.254 38.487 0.034 0.000 0.972 110 N HN 0.274 nan 8.380 nan 0.000 0.435 111 M N 1.175 120.828 119.600 0.089 0.000 2.238 111 M HA 0.066 4.546 4.480 -0.000 0.000 0.347 111 M C 1.251 177.620 176.300 0.114 0.000 1.173 111 M CA 0.027 55.390 55.300 0.105 0.000 1.147 111 M CB 1.022 33.708 32.600 0.143 0.000 1.547 111 M HN 0.032 nan 8.290 nan 0.000 0.455 112 E N 1.265 121.506 120.200 0.069 0.000 2.031 112 E HA -0.104 4.245 4.350 -0.000 0.000 0.193 112 E C 0.046 176.666 176.600 0.035 0.000 0.994 112 E CA 0.934 57.346 56.400 0.020 0.000 0.800 112 E CB 0.149 29.836 29.700 -0.022 0.000 0.752 112 E HN 0.579 nan 8.360 nan 0.000 0.447 113 N N 0.918 119.666 118.700 0.081 0.000 2.508 113 N HA 0.237 4.977 4.740 -0.000 0.000 0.285 113 N C -0.356 175.291 175.510 0.229 0.000 1.144 113 N CA -0.370 52.758 53.050 0.130 0.000 0.978 113 N CB 1.143 39.666 38.487 0.059 0.000 1.180 113 N HN -0.026 nan 8.380 nan 0.000 0.484 114 L N -1.221 120.135 121.223 0.222 0.000 2.387 114 L HA 0.826 5.166 4.340 -0.000 0.000 0.266 114 L C 0.328 177.142 176.870 -0.093 0.000 1.059 114 L CA -0.638 54.215 54.840 0.021 0.000 0.801 114 L CB 1.308 43.215 42.059 -0.253 0.000 1.223 114 L HN 0.572 nan 8.230 nan 0.000 0.456 115 S N 0.156 115.764 115.700 -0.154 0.000 2.595 115 S HA 0.935 5.405 4.470 -0.000 0.000 0.281 115 S C -1.028 173.435 174.600 -0.230 0.000 1.117 115 S CA -0.652 57.413 58.200 -0.225 0.000 0.873 115 S CB 1.848 64.966 63.200 -0.136 0.000 1.108 115 S HN 0.797 nan 8.310 nan 0.000 0.477 116 V N 0.462 120.217 119.914 -0.266 0.000 2.969 116 V HA 0.808 4.927 4.120 -0.000 0.000 0.304 116 V C -0.880 175.155 176.094 -0.098 0.000 1.192 116 V CA -0.295 61.907 62.300 -0.162 0.000 0.962 116 V CB 2.182 33.873 31.823 -0.220 0.000 1.045 116 V HN 1.449 nan 8.190 nan 0.000 0.428 117 A N 5.790 128.629 122.820 0.033 0.000 2.285 117 A HA 0.879 5.199 4.320 -0.000 0.000 0.310 117 A C -0.923 176.695 177.584 0.057 0.000 1.266 117 A CA -0.322 51.761 52.037 0.077 0.000 0.832 117 A CB 0.454 19.574 19.000 0.200 0.000 1.163 117 A HN 0.704 nan 8.150 nan 0.000 0.499 118 I N 2.596 123.165 120.570 -0.000 0.000 2.382 118 I HA 0.279 4.448 4.170 -0.000 0.000 0.286 118 I C 0.310 176.480 176.117 0.087 0.000 1.002 118 I CA -0.476 60.831 61.300 0.011 0.000 1.135 118 I CB 1.785 39.663 38.000 -0.204 0.000 1.288 118 I HN 0.656 nan 8.210 nan 0.000 0.448 119 K N 5.997 126.495 120.400 0.164 0.000 2.298 119 K HA 0.377 4.697 4.320 -0.000 0.000 0.280 119 K C -0.821 175.878 176.600 0.166 0.000 1.032 119 K CA -0.481 55.864 56.287 0.096 0.000 0.958 119 K CB 0.795 33.335 32.500 0.066 0.000 0.978 119 K HN 0.407 nan 8.250 nan 0.000 0.472 120 I N 5.259 125.878 120.570 0.081 0.000 2.297 120 I HA 0.090 4.259 4.170 -0.000 0.000 0.291 120 I C 0.020 176.235 176.117 0.163 0.000 1.033 120 I CA -0.188 61.228 61.300 0.193 0.000 1.253 120 I CB 0.690 38.812 38.000 0.202 0.000 1.396 120 I HN 0.503 nan 8.210 nan 0.000 0.476 121 H N 7.061 126.272 119.070 0.235 0.000 2.620 121 H HA 0.392 4.948 4.556 -0.000 0.000 0.313 121 H C -0.326 175.154 175.328 0.254 0.000 1.075 121 H CA -0.209 55.971 56.048 0.220 0.000 1.397 121 H CB 0.946 30.837 29.762 0.215 0.000 1.446 121 H HN 0.415 nan 8.280 nan 0.000 0.493 122 K N 3.485 124.019 120.400 0.224 0.000 2.375 122 K HA 0.363 4.683 4.320 -0.000 0.000 0.249 122 K C -1.175 175.531 176.600 0.177 0.000 0.942 122 K CA -0.911 55.409 56.287 0.055 0.000 0.806 122 K CB 2.633 35.075 32.500 -0.098 0.000 1.227 122 K HN 0.545 nan 8.250 nan 0.000 0.430 123 Y N -1.664 118.583 120.300 -0.087 0.000 2.534 123 Y HA 0.526 5.076 4.550 -0.000 0.000 0.345 123 Y C -0.611 175.240 175.900 -0.082 0.000 1.031 123 Y CA -1.134 56.935 58.100 -0.052 0.000 1.022 123 Y CB 1.577 40.034 38.460 -0.004 0.000 1.292 123 Y HN 0.552 nan 8.280 nan 0.000 0.459 134 N N 1.196 119.507 118.700 -0.647 0.000 2.466 134 N HA 0.761 5.501 4.740 -0.000 0.000 0.294 134 N C -1.253 173.741 175.510 -0.860 0.000 1.129 134 N CA -0.669 51.925 53.050 -0.759 0.000 0.931 134 N CB 1.336 39.102 38.487 -1.202 0.000 1.193 134 N HN 0.458 nan 8.380 nan 0.000 0.500 135 Y N -0.807 119.389 120.300 -0.173 0.000 2.570 135 Y HA 0.512 5.061 4.550 -0.000 0.000 0.345 135 Y C 0.973 177.048 175.900 0.292 0.000 1.014 135 Y CA -1.078 57.072 58.100 0.084 0.000 1.063 135 Y CB 1.338 39.857 38.460 0.098 0.000 1.272 135 Y HN 0.508 nan 8.280 nan 0.000 0.477 136 G N 0.035 109.151 108.800 0.527 0.000 2.690 136 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.239 136 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.239 136 G C 0.185 175.327 174.900 0.404 0.000 1.233 136 G CA 0.084 45.443 45.100 0.432 0.000 0.847 136 G HN 0.821 nan 8.290 nan 0.000 0.588 137 Y N 0.096 120.537 120.300 0.236 0.000 2.133 137 Y HA -0.149 4.401 4.550 -0.000 0.000 0.287 137 Y C 2.754 178.812 175.900 0.263 0.000 1.134 137 Y CA 1.986 60.231 58.100 0.241 0.000 1.133 137 Y CB -0.539 38.024 38.460 0.172 0.000 0.987 137 Y HN 0.456 nan 8.280 nan 0.000 0.502 138 C N -0.510 118.897 119.300 0.179 0.000 2.450 138 C HA -0.044 4.416 4.460 -0.000 0.000 0.279 138 C C 2.882 177.960 174.990 0.147 0.000 1.335 138 C CA 1.462 60.546 59.018 0.110 0.000 1.749 138 C CB -1.527 26.355 27.740 0.237 0.000 1.963 138 C HN 0.670 nan 8.230 nan 0.000 0.501 139 S N 0.489 116.313 115.700 0.207 0.000 2.370 139 S HA -0.068 4.402 4.470 -0.000 0.000 0.226 139 S C 1.948 176.590 174.600 0.071 0.000 1.033 139 S CA 1.627 59.950 58.200 0.204 0.000 1.011 139 S CB -0.639 62.774 63.200 0.355 0.000 0.852 139 S HN 0.837 nan 8.310 nan 0.000 0.457 140 G N 0.332 109.191 108.800 0.098 0.000 2.408 140 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 140 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 140 G C 1.224 176.083 174.900 -0.069 0.000 1.150 140 G CA 0.484 45.559 45.100 -0.042 0.000 0.776 140 G HN 0.511 nan 8.290 nan 0.000 0.542 141 F N 1.564 121.383 119.950 -0.219 0.000 2.134 141 F HA -0.018 4.508 4.527 -0.000 0.000 0.299 141 F C 2.315 177.903 175.800 -0.355 0.000 1.097 141 F CA 0.868 58.594 58.000 -0.457 0.000 1.264 141 F CB -0.014 38.462 39.000 -0.873 0.000 1.001 141 F HN 0.004 nan 8.300 nan 0.000 0.479 142 I N 0.600 120.906 120.570 -0.440 0.000 2.315 142 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 142 I C 2.292 178.122 176.117 -0.479 0.000 1.117 142 I CA 1.198 62.195 61.300 -0.505 0.000 1.404 142 I CB -1.500 36.340 38.000 -0.267 0.000 1.071 142 I HN 0.155 nan 8.210 nan 0.000 0.419 143 K N 2.038 122.223 120.400 -0.358 0.000 2.032 143 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 143 K C 1.569 177.931 176.600 -0.396 0.000 1.048 143 K CA 1.649 57.715 56.287 -0.369 0.000 0.927 143 K CB -0.238 31.983 32.500 -0.465 0.000 0.712 143 K HN 0.260 nan 8.250 nan 0.000 0.441 144 N N 0.441 118.921 118.700 -0.367 0.000 2.467 144 N HA -0.021 4.719 4.740 -0.000 0.000 0.184 144 N C -0.221 175.084 175.510 -0.342 0.000 1.106 144 N CA 0.171 53.047 53.050 -0.290 0.000 0.892 144 N CB 0.009 38.393 38.487 -0.172 0.000 0.969 144 N HN 0.204 nan 8.380 nan 0.000 0.454 145 L N 1.930 122.859 121.223 -0.489 0.000 2.559 145 L HA -0.012 4.328 4.340 -0.000 0.000 0.274 145 L C 0.667 177.332 176.870 -0.342 0.000 1.205 145 L CA 0.628 55.175 54.840 -0.489 0.000 0.907 145 L CB 0.379 42.081 42.059 -0.596 0.000 1.153 145 L HN -0.117 nan 8.230 nan 0.000 0.490 146 K N 3.320 123.568 120.400 -0.253 0.000 2.095 146 K HA 0.403 4.723 4.320 -0.000 0.000 0.252 146 K C -0.453 176.046 176.600 -0.169 0.000 0.977 146 K CA -1.104 55.073 56.287 -0.184 0.000 0.900 146 K CB 1.727 34.150 32.500 -0.128 0.000 1.060 146 K HN 0.280 nan 8.250 nan 0.000 0.449 147 I N 2.613 123.102 120.570 -0.135 0.000 2.648 147 I HA -0.145 4.025 4.170 -0.000 0.000 0.284 147 I C 1.228 177.291 176.117 -0.090 0.000 1.153 147 I CA 1.151 62.385 61.300 -0.111 0.000 1.426 147 I CB -0.120 37.827 38.000 -0.088 0.000 1.381 147 I HN 0.765 nan 8.210 nan 0.000 0.571 148 N N 2.541 121.190 118.700 -0.086 0.000 2.850 148 N HA -0.193 4.546 4.740 -0.000 0.000 0.249 148 N C -0.470 174.999 175.510 -0.068 0.000 1.060 148 N CA 0.355 53.362 53.050 -0.071 0.000 0.825 148 N CB -0.581 37.873 38.487 -0.054 0.000 1.132 148 N HN 0.622 nan 8.380 nan 0.000 0.564 149 D N 1.070 121.418 120.400 -0.087 0.000 2.358 149 D HA 0.168 4.808 4.640 -0.000 0.000 0.244 149 D C 0.029 176.294 176.300 -0.058 0.000 1.163 149 D CA 0.310 54.270 54.000 -0.068 0.000 0.945 149 D CB 0.495 41.232 40.800 -0.105 0.000 1.152 149 D HN 0.083 nan 8.370 nan 0.000 0.451 150 D N 0.615 121.015 120.400 -0.001 0.000 2.302 150 D HA 0.369 5.008 4.640 -0.000 0.000 0.248 150 D C -0.125 176.204 176.300 0.048 0.000 1.094 150 D CA -0.021 53.969 54.000 -0.017 0.000 0.897 150 D CB 1.663 42.505 40.800 0.071 0.000 1.200 150 D HN 0.214 nan 8.370 nan 0.000 0.429 151 I N 1.518 122.036 120.570 -0.087 0.000 2.619 151 I HA 0.249 4.419 4.170 -0.000 0.000 0.292 151 I C -1.681 174.338 176.117 -0.164 0.000 1.100 151 I CA -0.780 60.539 61.300 0.032 0.000 1.043 151 I CB 1.607 39.599 38.000 -0.013 0.000 1.239 151 I HN 0.168 nan 8.210 nan 0.000 0.420 152 Y N 6.904 127.188 120.300 -0.028 0.000 2.328 152 Y HA 0.586 5.136 4.550 -0.000 0.000 0.337 152 Y C -0.557 175.266 175.900 -0.129 0.000 0.966 152 Y CA -0.535 57.509 58.100 -0.093 0.000 1.136 152 Y CB 1.415 39.791 38.460 -0.139 0.000 1.170 152 Y HN 0.248 nan 8.280 nan 0.000 0.470 153 L N 2.909 124.109 121.223 -0.038 0.000 2.330 153 L HA 0.733 5.073 4.340 -0.000 0.000 0.271 153 L C 0.028 176.972 176.870 0.123 0.000 1.013 153 L CA -1.080 53.738 54.840 -0.037 0.000 0.816 153 L CB 2.090 43.989 42.059 -0.267 0.000 1.287 153 L HN 0.565 nan 8.230 nan 0.000 0.435 154 T N -1.692 113.009 114.554 0.246 0.000 2.823 154 T HA 0.566 4.916 4.350 -0.000 0.000 0.279 154 T C 0.315 175.284 174.700 0.448 0.000 0.998 154 T CA -0.640 61.676 62.100 0.359 0.000 0.994 154 T CB 1.644 70.723 68.868 0.351 0.000 0.960 154 T HN 0.732 nan 8.240 nan 0.000 0.448 155 G N 1.397 110.349 108.800 0.252 0.000 2.630 155 G HA2 0.449 4.409 3.960 -0.000 0.000 0.236 155 G HA3 0.449 4.409 3.960 -0.000 0.000 0.236 155 G C 0.546 175.125 174.900 -0.534 0.000 1.248 155 G CA -0.436 44.564 45.100 -0.166 0.000 0.844 155 G HN 1.346 nan 8.290 nan 0.000 0.588 156 A N 1.382 123.863 122.820 -0.564 0.000 2.603 156 A HA 0.304 4.624 4.320 -0.000 0.000 0.235 156 A C 0.365 177.511 177.584 -0.730 0.000 1.035 156 A CA 0.522 52.238 52.037 -0.536 0.000 0.755 156 A CB -0.168 18.464 19.000 -0.614 0.000 0.954 156 A HN 0.783 nan 8.150 nan 0.000 0.511 157 H N 0.446 119.374 119.070 -0.237 0.000 2.797 157 H HA 0.645 5.201 4.556 -0.000 0.000 0.372 157 H C 0.616 175.889 175.328 -0.091 0.000 1.168 157 H CA 0.311 56.264 56.048 -0.160 0.000 1.163 157 H CB 1.647 31.379 29.762 -0.050 0.000 1.778 157 H HN 1.649 nan 8.280 nan 0.000 0.551 158 G N 0.110 108.935 108.800 0.041 0.000 2.756 158 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.678 158 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.678 158 G C -1.174 173.724 174.900 -0.004 0.000 1.349 158 G CA -0.325 44.857 45.100 0.137 0.000 0.847 158 G HN 0.631 nan 8.290 nan 0.000 0.548 159 Y N -1.236 119.271 120.300 0.345 0.000 2.738 159 Y HA 0.374 4.923 4.550 -0.000 0.000 0.249 159 Y C 1.021 177.117 175.900 0.327 0.000 1.157 159 Y CA -0.556 57.723 58.100 0.297 0.000 1.189 159 Y CB 0.636 39.238 38.460 0.236 0.000 1.262 159 Y HN 0.491 nan 8.280 nan 0.000 0.554 160 F N 2.838 122.967 119.950 0.299 0.000 2.705 160 F HA 0.264 4.791 4.527 -0.000 0.000 0.355 160 F C -0.024 175.984 175.800 0.347 0.000 1.172 160 F CA -0.387 57.812 58.000 0.331 0.000 1.332 160 F CB -0.648 38.516 39.000 0.275 0.000 1.621 160 F HN 0.031 nan 8.300 nan 0.000 0.605 161 N N 1.850 120.624 118.700 0.124 0.000 2.432 161 N HA 0.388 5.128 4.740 -0.000 0.000 0.292 161 N C -0.439 174.935 175.510 -0.227 0.000 1.193 161 N CA -0.665 52.380 53.050 -0.009 0.000 0.878 161 N CB 1.722 40.167 38.487 -0.071 0.000 1.252 161 N HN 0.171 nan 8.380 nan 0.000 0.520 162 L N 1.329 122.274 121.223 -0.465 0.000 2.467 162 L HA 0.226 4.566 4.340 -0.000 0.000 0.270 162 L C -1.722 175.064 176.870 -0.141 0.000 1.205 162 L CA -1.237 53.323 54.840 -0.466 0.000 0.828 162 L CB -0.183 41.522 42.059 -0.592 0.000 1.101 162 L HN 0.271 nan 8.230 nan 0.000 0.479 163 P HA 0.128 nan 4.420 nan 0.000 0.272 163 P C -0.081 177.222 177.300 0.005 0.000 1.230 163 P CA -0.454 62.663 63.100 0.029 0.000 0.788 163 P CB 0.473 32.217 31.700 0.074 0.000 0.949 164 N N 1.310 120.015 118.700 0.008 0.000 2.084 164 N HA -0.133 4.607 4.740 -0.000 0.000 0.190 164 N C 0.866 176.379 175.510 0.005 0.000 1.030 164 N CA 1.439 54.489 53.050 0.001 0.000 0.849 164 N CB -0.467 38.022 38.487 0.003 0.000 1.012 164 N HN 0.612 nan 8.380 nan 0.000 0.423 165 D N 0.433 120.840 120.400 0.012 0.000 2.328 165 D HA 0.121 4.761 4.640 -0.000 0.000 0.226 165 D C 1.317 177.634 176.300 0.027 0.000 1.066 165 D CA -0.003 54.005 54.000 0.013 0.000 0.861 165 D CB -0.076 40.726 40.800 0.004 0.000 0.912 165 D HN 0.079 nan 8.370 nan 0.000 0.521 166 A N 1.288 124.136 122.820 0.047 0.000 1.940 166 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 166 A C 2.662 180.335 177.584 0.148 0.000 1.176 166 A CA 2.426 54.528 52.037 0.108 0.000 0.631 166 A CB -0.978 18.129 19.000 0.179 0.000 0.814 166 A HN 0.397 nan 8.150 nan 0.000 0.446 167 I N -1.713 118.911 120.570 0.089 0.000 2.406 167 I HA -0.077 4.093 4.170 -0.000 0.000 0.249 167 I C 2.287 178.457 176.117 0.089 0.000 1.122 167 I CA 1.956 63.324 61.300 0.113 0.000 1.431 167 I CB -1.130 36.891 38.000 0.036 0.000 1.087 167 I HN 0.541 nan 8.210 nan 0.000 0.424 168 Q N -0.697 119.130 119.800 0.046 0.000 2.398 168 Q HA -0.011 4.329 4.340 -0.000 0.000 0.204 168 Q C 1.753 177.756 176.000 0.005 0.000 0.932 168 Q CA 0.580 56.396 55.803 0.021 0.000 0.916 168 Q CB 0.318 29.064 28.738 0.013 0.000 1.024 168 Q HN 0.709 nan 8.270 nan 0.000 0.504 169 K N 0.368 120.773 120.400 0.008 0.000 2.358 169 K HA 0.075 4.395 4.320 -0.000 0.000 0.197 169 K C -0.232 176.345 176.600 -0.038 0.000 1.025 169 K CA -0.098 56.178 56.287 -0.018 0.000 1.104 169 K CB 0.595 33.082 32.500 -0.023 0.000 0.855 169 K HN 0.119 nan 8.250 nan 0.000 0.531 170 N N 2.619 121.309 118.700 -0.018 0.000 2.725 170 N HA -0.129 4.610 4.740 -0.000 0.000 0.251 170 N C -0.473 174.969 175.510 -0.113 0.000 1.031 170 N CA 1.442 54.426 53.050 -0.111 0.000 0.720 170 N CB -1.649 36.693 38.487 -0.241 0.000 0.930 170 N HN 0.379 nan 8.380 nan 0.000 0.543 171 T N -1.556 112.971 114.554 -0.044 0.000 2.932 171 T HA 0.192 4.542 4.350 -0.000 0.000 0.312 171 T C 0.603 175.035 174.700 -0.448 0.000 1.071 171 T CA -0.458 61.483 62.100 -0.265 0.000 1.128 171 T CB 1.373 70.013 68.868 -0.380 0.000 0.984 171 T HN 0.100 nan 8.240 nan 0.000 0.549 172 N N 1.044 119.467 118.700 -0.462 0.000 2.509 172 N HA 0.516 5.256 4.740 -0.000 0.000 0.287 172 N C -1.112 174.011 175.510 -0.644 0.000 1.121 172 N CA -0.327 52.501 53.050 -0.371 0.000 0.977 172 N CB 0.902 39.312 38.487 -0.128 0.000 1.167 172 N HN 0.592 nan 8.380 nan 0.000 0.476 173 F N 0.463 120.300 119.950 -0.188 0.000 2.565 173 F HA 0.527 5.053 4.527 -0.000 0.000 0.313 173 F C 0.102 175.633 175.800 -0.448 0.000 1.091 173 F CA -0.835 56.939 58.000 -0.376 0.000 0.915 173 F CB 1.726 40.204 39.000 -0.869 0.000 1.208 173 F HN 0.119 nan 8.300 nan 0.000 0.453 174 I N 3.478 124.022 120.570 -0.043 0.000 2.355 174 I HA 0.318 4.488 4.170 -0.000 0.000 0.288 174 I C -1.146 175.054 176.117 0.139 0.000 0.999 174 I CA -0.321 61.011 61.300 0.053 0.000 1.163 174 I CB 0.959 39.118 38.000 0.264 0.000 1.316 174 I HN 0.446 nan 8.210 nan 0.000 0.454 175 F N 6.931 126.920 119.950 0.065 0.000 2.388 175 F HA 0.531 5.058 4.527 -0.000 0.000 0.358 175 F C 0.187 175.991 175.800 0.007 0.000 1.122 175 F CA -0.875 56.940 58.000 -0.308 0.000 1.056 175 F CB 1.155 39.511 39.000 -1.074 0.000 1.155 175 F HN 0.197 nan 8.300 nan 0.000 0.461 176 I N 3.733 124.565 120.570 0.436 0.000 2.354 176 I HA 0.667 4.837 4.170 -0.000 0.000 0.292 176 I C -0.226 176.254 176.117 0.605 0.000 0.989 176 I CA -0.499 61.092 61.300 0.486 0.000 1.188 176 I CB 1.505 39.731 38.000 0.377 0.000 1.342 176 I HN 0.627 nan 8.210 nan 0.000 0.457 177 A N 4.070 127.220 122.820 0.550 0.000 2.475 177 A HA 0.905 5.225 4.320 -0.000 0.000 0.301 177 A C -0.472 177.411 177.584 0.499 0.000 1.059 177 A CA -0.565 51.782 52.037 0.517 0.000 0.710 177 A CB 1.905 21.186 19.000 0.469 0.000 1.288 177 A HN 0.671 nan 8.150 nan 0.000 0.408 178 T N -0.910 113.866 114.554 0.370 0.000 2.886 178 T HA 0.710 5.060 4.350 -0.000 0.000 0.292 178 T C 0.798 175.694 174.700 0.325 0.000 1.012 178 T CA 0.391 62.713 62.100 0.370 0.000 0.982 178 T CB 1.127 70.173 68.868 0.297 0.000 1.018 178 T HN 2.633 nan 8.240 nan 0.000 0.451 179 G N 3.042 112.082 108.800 0.400 0.000 2.634 179 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.318 179 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.318 179 G C 1.169 176.286 174.900 0.362 0.000 1.207 179 G CA 1.497 46.787 45.100 0.316 0.000 0.987 179 G HN 1.967 nan 8.290 nan 0.000 0.547 180 T N -0.255 114.448 114.554 0.248 0.000 3.163 180 T HA 0.327 4.677 4.350 -0.000 0.000 0.260 180 T C 2.254 177.065 174.700 0.186 0.000 1.156 180 T CA 1.367 63.611 62.100 0.242 0.000 1.072 180 T CB -0.156 68.875 68.868 0.272 0.000 0.937 180 T HN 1.639 nan 8.240 nan 0.000 0.528 181 G N 2.334 111.221 108.800 0.145 0.000 2.559 181 G HA2 0.015 3.975 3.960 -0.000 0.000 0.216 181 G HA3 0.015 3.975 3.960 -0.000 0.000 0.216 181 G C 1.255 176.051 174.900 -0.174 0.000 1.126 181 G CA 0.758 45.861 45.100 0.005 0.000 0.778 181 G HN 0.725 nan 8.290 nan 0.000 0.543 182 I N -0.932 119.567 120.570 -0.120 0.000 2.830 182 I HA 0.094 4.264 4.170 -0.000 0.000 0.263 182 I C 2.417 178.361 176.117 -0.288 0.000 1.230 182 I CA 0.615 61.778 61.300 -0.228 0.000 1.480 182 I CB -0.563 37.223 38.000 -0.357 0.000 1.095 182 I HN -0.102 nan 8.210 nan 0.000 0.455 183 S N 2.175 117.760 115.700 -0.192 0.000 2.372 183 S HA -0.104 4.366 4.470 -0.000 0.000 0.227 183 S C -0.120 174.231 174.600 -0.415 0.000 1.044 183 S CA 2.212 60.290 58.200 -0.204 0.000 1.050 183 S CB -1.468 61.697 63.200 -0.058 0.000 0.901 183 S HN 0.489 nan 8.310 nan 0.000 0.447 184 P HA -0.067 nan 4.420 nan 0.000 0.221 184 P C 0.695 177.179 177.300 -1.360 0.000 1.150 184 P CA 1.154 63.743 63.100 -0.850 0.000 0.800 184 P CB -0.222 31.078 31.700 -0.666 0.000 0.787 185 Y N -0.718 119.013 120.300 -0.950 0.000 2.337 185 Y HA -0.050 4.500 4.550 -0.000 0.000 0.293 185 Y C 2.560 178.090 175.900 -0.616 0.000 1.123 185 Y CA -0.306 57.186 58.100 -1.014 0.000 1.201 185 Y CB -0.537 37.461 38.460 -0.770 0.000 1.011 185 Y HN -0.189 nan 8.280 nan 0.000 0.545 186 I N -0.391 119.966 120.570 -0.355 0.000 2.252 186 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 186 I C 2.625 178.569 176.117 -0.289 0.000 1.102 186 I CA 1.283 62.397 61.300 -0.311 0.000 1.385 186 I CB -1.382 36.304 38.000 -0.524 0.000 1.064 186 I HN 0.160 nan 8.210 nan 0.000 0.414 187 S N 0.654 116.148 115.700 -0.342 0.000 2.370 187 S HA -0.176 4.294 4.470 -0.000 0.000 0.226 187 S C 2.197 176.742 174.600 -0.091 0.000 1.033 187 S CA 1.431 59.505 58.200 -0.210 0.000 1.011 187 S CB -0.354 62.699 63.200 -0.245 0.000 0.852 187 S HN 0.390 nan 8.310 nan 0.000 0.457 188 F N 0.938 120.702 119.950 -0.310 0.000 2.113 188 F HA -0.041 4.485 4.527 -0.000 0.000 0.297 188 F C 2.176 177.748 175.800 -0.380 0.000 1.103 188 F CA 0.739 58.495 58.000 -0.407 0.000 1.248 188 F CB -0.242 38.368 39.000 -0.651 0.000 0.999 188 F HN 0.190 nan 8.300 nan 0.000 0.475 189 L N -0.010 121.109 121.223 -0.174 0.000 2.201 189 L HA -0.180 4.159 4.340 -0.000 0.000 0.212 189 L C 2.153 178.917 176.870 -0.176 0.000 1.105 189 L CA 1.195 55.842 54.840 -0.322 0.000 0.775 189 L CB -0.540 41.076 42.059 -0.739 0.000 0.913 189 L HN 0.090 nan 8.230 nan 0.000 0.440 190 K N 0.094 120.488 120.400 -0.009 0.000 2.148 190 K HA -0.174 4.146 4.320 -0.000 0.000 0.204 190 K C 2.155 178.842 176.600 0.146 0.000 1.050 190 K CA 0.956 57.369 56.287 0.211 0.000 0.942 190 K CB 0.027 32.632 32.500 0.174 0.000 0.724 190 K HN 0.178 nan 8.250 nan 0.000 0.446 191 K N 1.167 121.579 120.400 0.021 0.000 2.031 191 K HA -0.064 4.256 4.320 -0.000 0.000 0.205 191 K C 2.048 178.579 176.600 -0.114 0.000 1.049 191 K CA 0.846 57.117 56.287 -0.027 0.000 0.939 191 K CB 0.049 32.515 32.500 -0.056 0.000 0.717 191 K HN 0.013 nan 8.250 nan 0.000 0.438 192 L N -0.199 120.846 121.223 -0.296 0.000 2.027 192 L HA -0.114 4.226 4.340 -0.000 0.000 0.206 192 L C 1.764 178.305 176.870 -0.548 0.000 1.074 192 L CA 1.191 55.666 54.840 -0.609 0.000 0.745 192 L CB -0.254 41.092 42.059 -1.188 0.000 0.898 192 L HN 0.106 nan 8.230 nan 0.000 0.433 193 F N -0.111 119.748 119.950 -0.151 0.000 2.692 193 F HA 0.372 4.898 4.527 -0.000 0.000 0.303 193 F C 1.351 177.268 175.800 0.196 0.000 1.114 193 F CA 0.008 57.975 58.000 -0.055 0.000 1.361 193 F CB -0.598 38.322 39.000 -0.133 0.000 1.063 193 F HN 0.052 nan 8.300 nan 0.000 0.550 194 A N 0.101 123.077 122.820 0.260 0.000 2.466 194 A HA -0.336 3.984 4.320 -0.000 0.000 0.295 194 A C 0.124 177.903 177.584 0.325 0.000 1.465 194 A CA 0.199 52.381 52.037 0.241 0.000 0.744 194 A CB -2.871 16.231 19.000 0.171 0.000 1.098 194 A HN 0.481 nan 8.150 nan 0.000 0.402 195 Y N 0.492 120.964 120.300 0.287 0.000 2.511 195 Y HA 0.432 4.981 4.550 -0.000 0.000 0.332 195 Y C 0.419 176.384 175.900 0.109 0.000 1.177 195 Y CA 0.859 59.119 58.100 0.267 0.000 1.422 195 Y CB 0.635 39.317 38.460 0.371 0.000 1.271 195 Y HN 0.554 nan 8.280 nan 0.000 0.550 196 D N 5.194 125.289 120.400 -0.508 0.000 2.763 196 D HA 0.133 4.772 4.640 -0.000 0.000 0.235 196 D C 0.243 176.089 176.300 -0.757 0.000 1.334 196 D CA -0.572 53.167 54.000 -0.435 0.000 0.950 196 D CB 1.498 42.169 40.800 -0.215 0.000 1.433 196 D HN 0.669 nan 8.370 nan 0.000 0.580 197 K N 2.326 122.365 120.400 -0.603 0.000 2.211 197 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 197 K C 0.681 177.078 176.600 -0.338 0.000 1.047 197 K CA 1.074 57.091 56.287 -0.451 0.000 0.935 197 K CB 0.225 32.640 32.500 -0.142 0.000 0.728 197 K HN 0.347 nan 8.250 nan 0.000 0.452 198 N N 0.182 118.716 118.700 -0.276 0.000 2.299 198 N HA -0.016 4.724 4.740 -0.000 0.000 0.187 198 N C -0.172 175.140 175.510 -0.329 0.000 1.099 198 N CA 0.269 53.189 53.050 -0.216 0.000 0.867 198 N CB 0.510 38.931 38.487 -0.110 0.000 0.974 198 N HN 0.118 nan 8.380 nan 0.000 0.477 199 N N 0.968 119.415 118.700 -0.420 0.000 2.696 199 N HA 0.249 4.989 4.740 -0.000 0.000 0.308 199 N C 0.661 175.832 175.510 -0.565 0.000 1.915 199 N CA 0.003 52.735 53.050 -0.529 0.000 0.906 199 N CB 0.935 39.268 38.487 -0.257 0.000 1.284 199 N HN 0.098 nan 8.380 nan 0.000 0.488 200 L N -0.177 120.612 121.223 -0.724 0.000 2.341 200 L HA -0.011 4.328 4.340 -0.000 0.000 0.214 200 L C 1.578 178.387 176.870 -0.103 0.000 1.115 200 L CA 0.817 55.414 54.840 -0.404 0.000 0.820 200 L CB -0.238 41.572 42.059 -0.415 0.000 0.944 200 L HN 0.346 nan 8.230 nan 0.000 0.452 201 Y N -1.823 118.510 120.300 0.055 0.000 2.475 201 Y HA 0.168 4.718 4.550 -0.000 0.000 0.289 201 Y C 0.767 176.701 175.900 0.058 0.000 1.121 201 Y CA -0.727 57.407 58.100 0.058 0.000 1.257 201 Y CB -0.842 37.635 38.460 0.028 0.000 1.026 201 Y HN 0.046 nan 8.280 nan 0.000 0.555 202 N N 1.713 120.478 118.700 0.108 0.000 2.438 202 N HA 0.198 4.938 4.740 -0.000 0.000 0.282 202 N C 0.256 175.840 175.510 0.123 0.000 1.037 202 N CA -0.350 52.775 53.050 0.125 0.000 0.942 202 N CB 1.742 40.293 38.487 0.107 0.000 1.136 202 N HN 0.180 nan 8.380 nan 0.000 0.481 203 R N 1.367 121.959 120.500 0.153 0.000 2.055 203 R HA 0.094 4.434 4.340 -0.000 0.000 0.228 203 R C 0.180 176.644 176.300 0.272 0.000 1.143 203 R CA 0.439 56.678 56.100 0.232 0.000 0.945 203 R CB -0.183 30.248 30.300 0.218 0.000 0.841 203 R HN 0.584 nan 8.270 nan 0.000 0.429 204 N N -0.457 118.361 118.700 0.197 0.000 2.693 204 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 204 N C -0.904 174.716 175.510 0.183 0.000 1.119 204 N CA 1.082 54.230 53.050 0.163 0.000 0.717 204 N CB -1.225 37.338 38.487 0.126 0.000 1.071 204 N HN 0.164 nan 8.380 nan 0.000 0.555 205 S N -0.413 115.425 115.700 0.230 0.000 2.541 205 S HA 0.430 4.899 4.470 -0.000 0.000 0.283 205 S C 1.051 175.738 174.600 0.146 0.000 1.196 205 S CA -0.614 57.714 58.200 0.213 0.000 1.062 205 S CB 0.799 64.186 63.200 0.310 0.000 1.009 205 S HN 0.195 nan 8.310 nan 0.000 0.502 206 N N 1.587 120.349 118.700 0.102 0.000 2.227 206 N HA 0.051 4.790 4.740 -0.000 0.000 0.196 206 N C -0.832 174.719 175.510 0.068 0.000 1.142 206 N CA 0.101 53.196 53.050 0.076 0.000 0.887 206 N CB 0.373 38.895 38.487 0.059 0.000 1.022 206 N HN 0.666 nan 8.380 nan 0.000 0.500 207 Y N 2.157 122.395 120.300 -0.103 0.000 2.304 207 Y HA 0.197 4.746 4.550 -0.000 0.000 0.328 207 Y C 0.797 176.637 175.900 -0.100 0.000 1.123 207 Y CA 0.265 58.263 58.100 -0.169 0.000 1.218 207 Y CB 0.892 39.114 38.460 -0.397 0.000 1.207 207 Y HN -0.085 nan 8.280 nan 0.000 0.495 208 T N 1.465 115.628 114.554 -0.651 0.000 3.399 208 T HA 0.373 4.723 4.350 -0.000 0.000 0.305 208 T C 0.481 174.850 174.700 -0.550 0.000 0.983 208 T CA -0.031 61.820 62.100 -0.416 0.000 0.967 208 T CB -0.384 68.381 68.868 -0.172 0.000 1.186 208 T HN 0.797 nan 8.240 nan 0.000 0.504 209 G N 0.566 108.642 108.800 -1.205 0.000 2.588 209 G HA2 0.494 4.453 3.960 -0.000 0.000 0.281 209 G HA3 0.494 4.453 3.960 -0.000 0.000 0.281 209 G C -1.498 173.343 174.900 -0.099 0.000 1.236 209 G CA -0.688 44.042 45.100 -0.616 0.000 0.969 209 G HN 0.313 nan 8.290 nan 0.000 0.504 210 Y N -0.243 119.997 120.300 -0.101 0.000 2.335 210 Y HA 0.619 5.169 4.550 -0.000 0.000 0.338 210 Y C -0.334 175.575 175.900 0.015 0.000 0.977 210 Y CA -1.490 56.582 58.100 -0.047 0.000 1.114 210 Y CB 1.196 39.527 38.460 -0.215 0.000 1.182 210 Y HN 0.265 nan 8.280 nan 0.000 0.463 211 I N 5.741 126.100 120.570 -0.351 0.000 2.389 211 I HA 0.317 4.487 4.170 -0.000 0.000 0.288 211 I C -0.572 175.176 176.117 -0.615 0.000 0.999 211 I CA -0.462 60.623 61.300 -0.359 0.000 1.129 211 I CB 1.823 39.772 38.000 -0.085 0.000 1.288 211 I HN 0.536 nan 8.210 nan 0.000 0.444 212 T N 7.061 121.298 114.554 -0.529 0.000 2.758 212 T HA 0.588 4.937 4.350 -0.000 0.000 0.285 212 T C -0.111 174.412 174.700 -0.296 0.000 0.981 212 T CA -0.320 61.523 62.100 -0.428 0.000 0.965 212 T CB 0.914 69.609 68.868 -0.287 0.000 0.927 212 T HN 0.257 nan 8.240 nan 0.000 0.448 213 I N 3.449 123.838 120.570 -0.301 0.000 2.354 213 I HA 0.390 4.560 4.170 -0.000 0.000 0.292 213 I C -0.989 175.018 176.117 -0.183 0.000 0.989 213 I CA -1.017 60.205 61.300 -0.131 0.000 1.188 213 I CB 1.243 39.208 38.000 -0.058 0.000 1.342 213 I HN 0.598 nan 8.210 nan 0.000 0.457 214 Y N 6.024 126.429 120.300 0.176 0.000 2.328 214 Y HA 0.431 4.981 4.550 -0.000 0.000 0.337 214 Y C -0.666 175.411 175.900 0.294 0.000 0.966 214 Y CA -0.655 57.574 58.100 0.216 0.000 1.136 214 Y CB 1.236 39.814 38.460 0.196 0.000 1.170 214 Y HN 0.364 nan 8.280 nan 0.000 0.470 215 Y N 2.322 122.755 120.300 0.222 0.000 2.329 215 Y HA 0.679 5.229 4.550 -0.000 0.000 0.328 215 Y C -0.365 175.700 175.900 0.275 0.000 0.992 215 Y CA -2.023 56.228 58.100 0.252 0.000 1.151 215 Y CB 1.741 40.340 38.460 0.233 0.000 1.150 215 Y HN 0.683 nan 8.280 nan 0.000 0.450 216 G N 5.368 114.357 108.800 0.314 0.000 2.347 216 G HA2 0.574 4.534 3.960 -0.000 0.000 0.314 216 G HA3 0.574 4.534 3.960 -0.000 0.000 0.314 216 G C -1.079 173.845 174.900 0.040 0.000 1.126 216 G CA -0.290 44.908 45.100 0.164 0.000 0.929 216 G HN 0.791 nan 8.290 nan 0.000 0.441 217 V N 0.836 120.774 119.914 0.040 0.000 3.105 217 V HA 0.552 4.672 4.120 -0.000 0.000 0.311 217 V C 0.872 177.160 176.094 0.324 0.000 1.287 217 V CA -1.059 61.313 62.300 0.120 0.000 1.066 217 V CB 1.054 32.861 31.823 -0.027 0.000 1.105 217 V HN 0.582 nan 8.190 nan 0.000 0.462 218 Y N 1.903 122.304 120.300 0.168 0.000 2.130 218 Y HA 0.169 4.719 4.550 -0.000 0.000 0.287 218 Y C 1.012 177.009 175.900 0.161 0.000 1.124 218 Y CA 2.093 60.297 58.100 0.174 0.000 1.118 218 Y CB 0.183 38.694 38.460 0.084 0.000 0.994 218 Y HN 1.028 nan 8.280 nan 0.000 0.497 219 N N -1.676 117.054 118.700 0.050 0.000 3.316 219 N HA 0.130 4.869 4.740 -0.000 0.000 0.300 219 N C 0.283 175.373 175.510 -0.700 0.000 1.567 219 N CA -0.214 52.556 53.050 -0.466 0.000 0.821 219 N CB 0.406 38.695 38.487 -0.329 0.000 1.748 219 N HN -0.063 nan 8.380 nan 0.000 0.603 220 E N -0.402 119.202 120.200 -0.993 0.000 2.097 220 E HA -0.137 4.213 4.350 -0.000 0.000 0.196 220 E C 0.106 176.554 176.600 -0.253 0.000 1.000 220 E CA 1.798 57.834 56.400 -0.607 0.000 0.804 220 E CB -0.209 29.232 29.700 -0.431 0.000 0.740 220 E HN 0.556 nan 8.360 nan 0.000 0.454 221 D N -1.085 119.199 120.400 -0.193 0.000 2.363 221 D HA 0.032 4.672 4.640 -0.000 0.000 0.226 221 D C 0.776 177.040 176.300 -0.059 0.000 1.020 221 D CA 0.401 54.338 54.000 -0.104 0.000 0.892 221 D CB 0.194 40.936 40.800 -0.097 0.000 0.900 221 D HN -0.028 nan 8.370 nan 0.000 0.531 222 S N -0.357 115.323 115.700 -0.033 0.000 2.540 222 S HA 0.218 4.688 4.470 -0.000 0.000 0.218 222 S C 0.883 175.521 174.600 0.064 0.000 0.977 222 S CA -0.394 57.821 58.200 0.025 0.000 0.918 222 S CB 0.683 63.938 63.200 0.093 0.000 0.806 222 S HN 0.189 nan 8.310 nan 0.000 0.496 223 I N 3.392 123.999 120.570 0.062 0.000 2.664 223 I HA 0.020 4.190 4.170 -0.000 0.000 0.284 223 I C -0.262 176.006 176.117 0.251 0.000 1.154 223 I CA 0.223 61.636 61.300 0.189 0.000 1.402 223 I CB 0.199 38.276 38.000 0.129 0.000 1.395 223 I HN 0.063 nan 8.210 nan 0.000 0.545 224 L N 7.589 129.053 121.223 0.401 0.000 2.350 224 L HA 0.267 4.606 4.340 -0.000 0.000 0.275 224 L C -0.263 176.765 176.870 0.265 0.000 1.099 224 L CA -0.823 54.133 54.840 0.192 0.000 0.808 224 L CB 0.077 42.232 42.059 0.161 0.000 1.149 224 L HN 0.532 nan 8.230 nan 0.000 0.442 225 Y N 0.829 121.203 120.300 0.122 0.000 3.234 225 Y HA -0.256 4.294 4.550 -0.000 0.000 0.207 225 Y C 1.196 177.166 175.900 0.116 0.000 1.316 225 Y CA 0.250 58.395 58.100 0.075 0.000 1.309 225 Y CB -1.502 36.989 38.460 0.053 0.000 1.408 225 Y HN 0.538 nan 8.280 nan 0.000 0.544 226 L N -0.221 121.117 121.223 0.191 0.000 2.046 226 L HA -0.269 4.071 4.340 -0.000 0.000 0.208 226 L C 1.851 178.813 176.870 0.153 0.000 1.077 226 L CA 2.097 57.048 54.840 0.184 0.000 0.747 226 L CB -0.131 41.988 42.059 0.100 0.000 0.896 226 L HN 0.493 nan 8.230 nan 0.000 0.432 227 N N 0.298 119.058 118.700 0.100 0.000 2.061 227 N HA -0.243 4.496 4.740 -0.000 0.000 0.193 227 N C 1.672 177.218 175.510 0.060 0.000 1.030 227 N CA 1.631 54.723 53.050 0.071 0.000 0.856 227 N CB -0.273 38.234 38.487 0.034 0.000 1.023 227 N HN 0.367 nan 8.380 nan 0.000 0.424 228 E N 0.676 120.895 120.200 0.033 0.000 2.028 228 E HA 0.025 4.375 4.350 -0.000 0.000 0.191 228 E C 2.244 178.830 176.600 -0.024 0.000 0.988 228 E CA 0.425 56.724 56.400 -0.170 0.000 0.799 228 E CB -0.450 29.140 29.700 -0.183 0.000 0.755 228 E HN 0.246 nan 8.360 nan 0.000 0.447 229 L N 0.804 122.172 121.223 0.241 0.000 2.043 229 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 229 L C 2.338 179.377 176.870 0.282 0.000 1.075 229 L CA 1.457 56.511 54.840 0.357 0.000 0.752 229 L CB -0.355 41.936 42.059 0.387 0.000 0.891 229 L HN 0.208 nan 8.230 nan 0.000 0.432 230 E N -1.161 119.169 120.200 0.216 0.000 2.107 230 E HA -0.237 4.113 4.350 -0.000 0.000 0.191 230 E C 1.999 178.672 176.600 0.122 0.000 0.982 230 E CA 1.052 57.555 56.400 0.170 0.000 0.809 230 E CB -0.080 29.706 29.700 0.145 0.000 0.756 230 E HN 0.451 nan 8.360 nan 0.000 0.459 231 Y N 0.395 120.667 120.300 -0.046 0.000 2.145 231 Y HA -0.241 4.309 4.550 -0.000 0.000 0.286 231 Y C 1.768 177.611 175.900 -0.094 0.000 1.145 231 Y CA 1.669 59.700 58.100 -0.116 0.000 1.148 231 Y CB -0.395 37.955 38.460 -0.184 0.000 0.981 231 Y HN -0.032 nan 8.280 nan 0.000 0.507 232 F N 0.350 120.372 119.950 0.119 0.000 2.161 232 F HA -0.278 4.248 4.527 -0.000 0.000 0.300 232 F C 2.735 178.477 175.800 -0.095 0.000 1.089 232 F CA 1.652 59.644 58.000 -0.013 0.000 1.282 232 F CB -0.512 38.472 39.000 -0.027 0.000 1.010 232 F HN 0.127 nan 8.300 nan 0.000 0.485 233 Q N 0.672 120.550 119.800 0.130 0.000 2.119 233 Q HA -0.219 4.121 4.340 -0.000 0.000 0.201 233 Q C 2.241 178.230 176.000 -0.018 0.000 0.972 233 Q CA 1.423 57.263 55.803 0.061 0.000 0.847 233 Q CB -0.041 28.753 28.738 0.093 0.000 0.903 233 Q HN 0.313 nan 8.270 nan 0.000 0.433 234 K N -0.590 119.763 120.400 -0.079 0.000 2.062 234 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 234 K C 1.906 178.349 176.600 -0.262 0.000 1.051 234 K CA 1.098 57.303 56.287 -0.137 0.000 0.941 234 K CB 0.134 32.559 32.500 -0.125 0.000 0.719 234 K HN 0.212 nan 8.250 nan 0.000 0.440 235 M N -0.184 119.128 119.600 -0.479 0.000 2.388 235 M HA -0.013 4.467 4.480 -0.000 0.000 0.265 235 M C -0.001 175.814 176.300 -0.808 0.000 1.088 235 M CA 1.060 55.894 55.300 -0.776 0.000 1.134 235 M CB 0.330 32.162 32.600 -1.279 0.000 1.384 235 M HN 0.021 nan 8.290 nan 0.000 0.447 236 Y N -0.494 119.715 120.300 -0.151 0.000 2.511 236 Y HA 0.313 4.862 4.550 -0.000 0.000 0.356 236 Y C -1.847 174.037 175.900 -0.028 0.000 1.002 236 Y CA -2.116 55.934 58.100 -0.082 0.000 1.127 236 Y CB -0.106 38.231 38.460 -0.206 0.000 1.137 236 Y HN 0.095 nan 8.280 nan 0.000 0.652 237 P HA 0.043 nan 4.420 nan 0.000 0.236 237 P C 0.232 177.599 177.300 0.112 0.000 1.177 237 P CA 1.060 64.204 63.100 0.073 0.000 0.773 237 P CB 0.454 32.170 31.700 0.026 0.000 0.878 238 N N -0.624 118.153 118.700 0.128 0.000 2.392 238 N HA 0.009 4.749 4.740 -0.000 0.000 0.177 238 N C 0.996 176.627 175.510 0.201 0.000 1.066 238 N CA 0.318 53.428 53.050 0.100 0.000 0.895 238 N CB -0.203 38.317 38.487 0.055 0.000 0.988 238 N HN 0.106 nan 8.380 nan 0.000 0.457 239 N N -0.167 118.721 118.700 0.313 0.000 2.348 239 N HA 0.259 4.999 4.740 -0.000 0.000 0.183 239 N C -0.470 175.282 175.510 0.404 0.000 1.094 239 N CA 0.174 53.487 53.050 0.438 0.000 0.885 239 N CB 1.522 40.299 38.487 0.484 0.000 1.065 239 N HN 0.093 nan 8.380 nan 0.000 0.472 240 I N -0.057 120.655 120.570 0.237 0.000 2.647 240 I HA 0.407 4.577 4.170 -0.000 0.000 0.295 240 I C -1.627 174.480 176.117 -0.017 0.000 1.078 240 I CA -0.881 60.439 61.300 0.033 0.000 1.048 240 I CB 1.883 39.886 38.000 0.005 0.000 1.239 240 I HN -0.083 nan 8.210 nan 0.000 0.421 241 N N 6.856 125.440 118.700 -0.193 0.000 2.425 241 N HA 0.542 5.282 4.740 -0.000 0.000 0.289 241 N C -1.943 173.330 175.510 -0.395 0.000 1.074 241 N CA -0.403 52.506 53.050 -0.235 0.000 0.905 241 N CB 1.665 40.040 38.487 -0.187 0.000 1.586 241 N HN 0.456 nan 8.380 nan 0.000 0.490 242 I N 2.791 123.100 120.570 -0.435 0.000 2.465 242 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 242 I C -0.505 175.187 176.117 -0.708 0.000 1.014 242 I CA -0.816 60.174 61.300 -0.517 0.000 1.093 242 I CB 1.587 39.336 38.000 -0.418 0.000 1.267 242 I HN 0.417 nan 8.210 nan 0.000 0.431 243 H N 6.199 125.031 119.070 -0.396 0.000 2.551 243 H HA 0.337 4.893 4.556 -0.000 0.000 0.321 243 H C -1.279 173.898 175.328 -0.253 0.000 1.028 243 H CA -0.449 55.446 56.048 -0.255 0.000 1.215 243 H CB 0.942 30.612 29.762 -0.153 0.000 1.414 243 H HN 0.434 nan 8.280 nan 0.000 0.480 244 Y N 1.537 121.840 120.300 0.004 0.000 2.326 244 Y HA 0.253 4.802 4.550 -0.000 0.000 0.337 244 Y C 0.409 176.047 175.900 -0.437 0.000 1.023 244 Y CA -0.777 57.161 58.100 -0.269 0.000 1.143 244 Y CB 1.405 39.537 38.460 -0.546 0.000 1.183 244 Y HN 0.263 nan 8.280 nan 0.000 0.485 245 V N 5.496 125.314 119.914 -0.160 0.000 2.304 245 V HA 0.258 4.378 4.120 -0.000 0.000 0.278 245 V C -0.759 175.303 176.094 -0.053 0.000 1.018 245 V CA -0.925 61.340 62.300 -0.058 0.000 0.814 245 V CB -0.153 31.767 31.823 0.162 0.000 1.021 245 V HN 0.450 nan 8.190 nan 0.000 0.440 246 F N 2.806 122.848 119.950 0.153 0.000 2.411 246 F HA 0.323 4.850 4.527 -0.000 0.000 0.350 246 F C 1.637 177.467 175.800 0.051 0.000 1.114 246 F CA -0.716 57.330 58.000 0.077 0.000 1.135 246 F CB 1.704 40.720 39.000 0.027 0.000 1.120 246 F HN 0.556 nan 8.300 nan 0.000 0.495 247 S N 2.232 118.083 115.700 0.252 0.000 2.496 247 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 247 S C 0.466 175.067 174.600 0.001 0.000 0.996 247 S CA 0.092 58.384 58.200 0.155 0.000 0.927 247 S CB -0.724 62.680 63.200 0.340 0.000 0.774 247 S HN 0.500 nan 8.310 nan 0.000 0.524 248 Y N 3.727 123.817 120.300 -0.351 0.000 2.624 248 Y HA 0.479 5.029 4.550 -0.000 0.000 0.354 248 Y C 0.343 176.130 175.900 -0.188 0.000 1.051 248 Y CA -0.324 57.499 58.100 -0.461 0.000 1.377 248 Y CB -0.703 37.202 38.460 -0.925 0.000 1.168 248 Y HN 0.380 nan 8.280 nan 0.000 0.525 256 S N 0.446 116.088 115.700 -0.097 0.000 2.533 256 S HA 0.547 5.017 4.470 -0.000 0.000 0.282 256 S C -1.034 173.422 174.600 -0.239 0.000 1.304 256 S CA -0.396 57.649 58.200 -0.259 0.000 1.063 256 S CB -0.462 62.550 63.200 -0.313 0.000 0.881 256 S HN 0.529 nan 8.310 nan 0.000 0.493 257 F N 4.321 123.970 119.950 -0.502 0.000 2.610 257 F HA 0.473 5.000 4.527 -0.000 0.000 0.355 257 F C -0.987 174.609 175.800 -0.340 0.000 1.140 257 F CA -0.662 57.144 58.000 -0.324 0.000 1.037 257 F CB 0.405 39.302 39.000 -0.172 0.000 1.287 257 F HN 0.513 nan 8.300 nan 0.000 0.457 258 Y N 2.669 122.829 120.300 -0.233 0.000 2.719 258 Y HA 0.335 4.885 4.550 -0.000 0.000 0.335 258 Y C 1.036 176.823 175.900 -0.188 0.000 1.198 258 Y CA -0.566 57.458 58.100 -0.126 0.000 1.274 258 Y CB 0.065 38.456 38.460 -0.115 0.000 1.500 258 Y HN 0.190 nan 8.280 nan 0.000 0.616 259 V N 0.283 120.279 119.914 0.136 0.000 2.667 259 V HA -0.212 3.908 4.120 -0.000 0.000 0.252 259 V C 1.430 177.472 176.094 -0.086 0.000 1.065 259 V CA 1.763 64.102 62.300 0.065 0.000 1.083 259 V CB -0.252 31.668 31.823 0.161 0.000 0.692 259 V HN 0.814 nan 8.190 nan 0.000 0.468 260 Q N 0.986 120.724 119.800 -0.104 0.000 2.084 260 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 260 Q C 1.642 177.510 176.000 -0.219 0.000 0.978 260 Q CA 2.128 57.836 55.803 -0.158 0.000 0.844 260 Q CB -0.307 28.373 28.738 -0.097 0.000 0.898 260 Q HN 0.945 nan 8.270 nan 0.000 0.426 261 D N -0.750 119.443 120.400 -0.345 0.000 2.349 261 D HA -0.067 4.573 4.640 -0.000 0.000 0.215 261 D C 1.319 177.361 176.300 -0.429 0.000 1.016 261 D CA 0.264 53.998 54.000 -0.443 0.000 0.870 261 D CB 0.055 40.462 40.800 -0.654 0.000 0.917 261 D HN 0.123 nan 8.370 nan 0.000 0.524 262 E N 0.732 120.736 120.200 -0.327 0.000 2.112 262 E HA -0.045 4.304 4.350 -0.000 0.000 0.190 262 E C 1.854 178.402 176.600 -0.088 0.000 0.979 262 E CA 0.592 57.014 56.400 0.036 0.000 0.814 262 E CB -0.081 29.730 29.700 0.184 0.000 0.762 262 E HN 0.213 nan 8.360 nan 0.000 0.460 263 I N 0.263 120.649 120.570 -0.306 0.000 2.179 263 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 263 I C 2.015 177.928 176.117 -0.341 0.000 1.088 263 I CA 1.389 62.343 61.300 -0.577 0.000 1.357 263 I CB -0.982 36.476 38.000 -0.903 0.000 1.051 263 I HN 0.234 nan 8.210 nan 0.000 0.409 264 Y N 1.535 121.664 120.300 -0.284 0.000 2.293 264 Y HA -0.207 4.343 4.550 -0.000 0.000 0.291 264 Y C 2.721 178.582 175.900 -0.064 0.000 1.137 264 Y CA 1.669 59.672 58.100 -0.161 0.000 1.202 264 Y CB -0.062 38.312 38.460 -0.144 0.000 0.990 264 Y HN 0.051 nan 8.280 nan 0.000 0.537 265 K N 0.068 120.540 120.400 0.118 0.000 2.148 265 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 265 K C 1.626 178.259 176.600 0.055 0.000 1.050 265 K CA 0.982 57.349 56.287 0.134 0.000 0.942 265 K CB 0.004 32.640 32.500 0.227 0.000 0.724 265 K HN 0.131 nan 8.250 nan 0.000 0.446 266 R N 0.668 121.175 120.500 0.011 0.000 2.552 266 R HA 0.053 4.392 4.340 -0.000 0.000 0.314 266 R C 1.307 177.630 176.300 0.038 0.000 1.041 266 R CA -0.052 56.070 56.100 0.036 0.000 1.076 266 R CB 0.327 30.664 30.300 0.063 0.000 1.290 266 R HN 0.154 nan 8.270 nan 0.000 0.563 267 K N -0.763 119.598 120.400 -0.064 0.000 2.211 267 K HA -0.128 4.191 4.320 -0.000 0.000 0.204 267 K C 1.390 178.006 176.600 0.027 0.000 1.047 267 K CA 2.008 58.236 56.287 -0.098 0.000 0.935 267 K CB -0.177 32.088 32.500 -0.391 0.000 0.728 267 K HN 0.057 nan 8.250 nan 0.000 0.452 268 T N -0.934 113.637 114.554 0.028 0.000 2.770 268 T HA -0.072 4.278 4.350 -0.000 0.000 0.263 268 T C 1.930 176.691 174.700 0.102 0.000 1.039 268 T CA 0.786 62.917 62.100 0.052 0.000 1.142 268 T CB -0.176 68.713 68.868 0.036 0.000 0.868 268 T HN 0.168 nan 8.240 nan 0.000 0.435 269 E N 0.053 120.332 120.200 0.132 0.000 2.208 269 E HA 0.023 4.372 4.350 -0.000 0.000 0.193 269 E C 1.669 178.408 176.600 0.232 0.000 0.988 269 E CA 0.352 56.854 56.400 0.170 0.000 0.828 269 E CB -0.228 29.574 29.700 0.170 0.000 0.763 269 E HN 0.594 nan 8.360 nan 0.000 0.478 270 F N 0.862 120.870 119.950 0.096 0.000 2.128 270 F HA -0.089 4.438 4.527 -0.000 0.000 0.295 270 F C 2.063 177.940 175.800 0.127 0.000 1.100 270 F CA 1.039 59.106 58.000 0.112 0.000 1.260 270 F CB -0.191 38.812 39.000 0.004 0.000 1.009 270 F HN -0.067 nan 8.300 nan 0.000 0.476 271 L N 0.107 121.401 121.223 0.119 0.000 2.291 271 L HA -0.179 4.161 4.340 -0.000 0.000 0.214 271 L C 2.091 179.003 176.870 0.070 0.000 1.120 271 L CA 1.024 55.900 54.840 0.061 0.000 0.799 271 L CB -0.772 41.346 42.059 0.099 0.000 0.925 271 L HN 0.244 nan 8.230 nan 0.000 0.446 272 N N -0.032 118.718 118.700 0.082 0.000 2.188 272 N HA -0.137 4.603 4.740 -0.000 0.000 0.184 272 N C 1.956 177.547 175.510 0.134 0.000 1.018 272 N CA 0.884 53.986 53.050 0.087 0.000 0.858 272 N CB 0.050 38.601 38.487 0.108 0.000 0.989 272 N HN 0.300 nan 8.380 nan 0.000 0.426 273 L N -0.053 121.263 121.223 0.155 0.000 2.027 273 L HA -0.155 4.185 4.340 -0.000 0.000 0.206 273 L C 2.242 179.186 176.870 0.122 0.000 1.074 273 L CA 1.094 56.061 54.840 0.211 0.000 0.745 273 L CB -0.354 41.766 42.059 0.101 0.000 0.898 273 L HN 0.123 nan 8.230 nan 0.000 0.433 274 F N 0.770 120.615 119.950 -0.175 0.000 2.134 274 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 274 F C 2.396 178.138 175.800 -0.097 0.000 1.097 274 F CA 1.598 59.489 58.000 -0.182 0.000 1.264 274 F CB -0.189 38.634 39.000 -0.295 0.000 1.001 274 F HN 0.128 nan 8.300 nan 0.000 0.479 275 N N 0.378 119.046 118.700 -0.053 0.000 2.148 275 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 275 N C 1.465 176.868 175.510 -0.179 0.000 1.031 275 N CA 1.369 54.338 53.050 -0.136 0.000 0.848 275 N CB -0.764 37.706 38.487 -0.028 0.000 1.005 275 N HN 0.287 nan 8.380 nan 0.000 0.427 276 N N 0.356 118.956 118.700 -0.167 0.000 2.171 276 N HA -0.081 4.659 4.740 -0.000 0.000 0.184 276 N C 1.073 176.348 175.510 -0.393 0.000 1.021 276 N CA 0.871 53.733 53.050 -0.314 0.000 0.854 276 N CB -0.463 37.756 38.487 -0.447 0.000 0.994 276 N HN 0.385 nan 8.380 nan 0.000 0.426 277 Y N 0.678 120.915 120.300 -0.105 0.000 2.461 277 Y HA 0.183 4.733 4.550 -0.000 0.000 0.277 277 Y C 1.257 177.057 175.900 -0.166 0.000 1.182 277 Y CA 0.237 58.274 58.100 -0.104 0.000 1.276 277 Y CB -0.271 38.163 38.460 -0.043 0.000 1.087 277 Y HN 0.049 nan 8.280 nan 0.000 0.519 278 K N -0.550 119.769 120.400 -0.137 0.000 3.096 278 K HA -0.225 4.095 4.320 -0.000 0.000 0.266 278 K C -0.034 176.414 176.600 -0.253 0.000 1.043 278 K CA 0.789 56.938 56.287 -0.229 0.000 0.758 278 K CB -3.142 nan 32.500 nan 0.000 1.260 278 K HN 0.460 nan 8.250 nan 0.000 0.481 279 C N 2.215 121.356 119.300 -0.265 0.000 2.637 279 C HA 0.340 4.800 4.460 -0.000 0.000 0.418 279 C C 0.737 175.659 174.990 -0.113 0.000 1.319 279 C CA -0.696 58.220 59.018 -0.170 0.000 1.949 279 C CB 0.444 28.171 27.740 -0.022 0.000 2.639 279 C HN 0.668 nan 8.230 nan 0.000 0.594 280 E N 2.978 123.151 120.200 -0.045 0.000 2.152 280 E HA 0.229 4.579 4.350 -0.000 0.000 0.285 280 E C -0.537 176.298 176.600 0.391 0.000 1.043 280 E CA 0.007 56.522 56.400 0.191 0.000 0.839 280 E CB 1.174 31.076 29.700 0.336 0.000 1.069 280 E HN 0.571 nan 8.360 nan 0.000 0.399 281 L N 4.253 125.687 121.223 0.351 0.000 2.289 281 L HA 0.292 4.632 4.340 -0.000 0.000 0.285 281 L C -1.185 175.870 176.870 0.308 0.000 1.049 281 L CA -0.572 54.491 54.840 0.373 0.000 0.804 281 L CB 0.393 42.614 42.059 0.270 0.000 1.195 281 L HN 0.429 nan 8.230 nan 0.000 0.428 282 Y N 4.908 125.519 120.300 0.518 0.000 2.376 282 Y HA 0.547 5.096 4.550 -0.000 0.000 0.340 282 Y C -0.330 175.986 175.900 0.693 0.000 0.965 282 Y CA -0.513 57.978 58.100 0.652 0.000 1.078 282 Y CB 1.851 40.761 38.460 0.750 0.000 1.193 282 Y HN 0.336 nan 8.280 nan 0.000 0.452 283 I N 3.459 124.538 120.570 0.848 0.000 2.418 283 I HA 0.437 4.607 4.170 -0.000 0.000 0.287 283 I C -1.155 175.255 176.117 0.488 0.000 1.008 283 I CA -0.532 61.124 61.300 0.595 0.000 1.104 283 I CB 1.502 39.705 38.000 0.339 0.000 1.264 283 I HN 0.564 nan 8.210 nan 0.000 0.438 284 C N 5.555 125.072 119.300 0.361 0.000 2.481 284 C HA 0.933 5.393 4.460 -0.000 0.000 0.324 284 C C 0.489 175.455 174.990 -0.039 0.000 1.170 284 C CA 0.771 59.784 59.018 -0.008 0.000 1.361 284 C CB 0.148 27.745 27.740 -0.237 0.000 1.977 284 C HN 1.114 nan 8.230 nan 0.000 0.459 285 G N 4.327 112.977 108.800 -0.251 0.000 2.130 285 G HA2 0.042 4.002 3.960 -0.000 0.000 0.151 285 G HA3 0.042 4.002 3.960 -0.000 0.000 0.151 285 G C -0.903 173.708 174.900 -0.482 0.000 1.173 285 G CA -0.540 44.283 45.100 -0.461 0.000 1.278 285 G HN 0.879 nan 8.290 nan 0.000 0.479 286 H N 1.617 120.560 119.070 -0.212 0.000 2.764 286 H HA 0.431 4.986 4.556 -0.000 0.000 0.341 286 H C 1.543 176.813 175.328 -0.097 0.000 1.072 286 H CA 0.741 56.687 56.048 -0.170 0.000 1.444 286 H CB 1.717 31.383 29.762 -0.160 0.000 1.458 286 H HN 0.612 nan 8.280 nan 0.000 0.572 287 K N 1.680 122.112 120.400 0.054 0.000 2.113 287 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 287 K C 1.611 178.264 176.600 0.089 0.000 1.047 287 K CA 1.806 58.129 56.287 0.061 0.000 0.928 287 K CB 0.006 32.544 32.500 0.064 0.000 0.716 287 K HN 0.533 nan 8.250 nan 0.000 0.446 288 S N 0.947 116.691 115.700 0.073 0.000 2.419 288 S HA -0.116 4.354 4.470 -0.000 0.000 0.235 288 S C 1.767 176.404 174.600 0.062 0.000 1.019 288 S CA 1.317 59.547 58.200 0.051 0.000 0.982 288 S CB -0.293 62.887 63.200 -0.032 0.000 0.789 288 S HN 0.320 nan 8.310 nan 0.000 0.490 289 I N 1.005 121.611 120.570 0.060 0.000 2.353 289 I HA -0.106 4.063 4.170 -0.000 0.000 0.248 289 I C 2.680 178.836 176.117 0.066 0.000 1.119 289 I CA 0.852 62.184 61.300 0.054 0.000 1.417 289 I CB -0.351 37.693 38.000 0.073 0.000 1.078 289 I HN 0.157 nan 8.210 nan 0.000 0.421 290 R N 0.541 121.085 120.500 0.075 0.000 2.103 290 R HA -0.227 4.112 4.340 -0.000 0.000 0.242 290 R C 2.389 178.690 176.300 0.002 0.000 1.142 290 R CA 2.072 58.194 56.100 0.037 0.000 0.960 290 R CB -0.423 29.884 30.300 0.012 0.000 0.858 290 R HN 0.338 nan 8.270 nan 0.000 0.439 291 Y N 0.225 120.529 120.300 0.006 0.000 2.153 291 Y HA -0.180 4.370 4.550 -0.000 0.000 0.289 291 Y C 2.624 178.520 175.900 -0.007 0.000 1.127 291 Y CA 1.828 59.928 58.100 -0.001 0.000 1.131 291 Y CB -0.011 38.444 38.460 -0.007 0.000 0.995 291 Y HN 0.002 nan 8.280 nan 0.000 0.505 292 K N -0.527 119.968 120.400 0.159 0.000 2.148 292 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 292 K C 1.753 178.381 176.600 0.045 0.000 1.050 292 K CA 1.058 57.392 56.287 0.078 0.000 0.942 292 K CB -0.095 32.411 32.500 0.011 0.000 0.724 292 K HN 0.120 nan 8.250 nan 0.000 0.446 293 V N 0.937 120.854 119.914 0.005 0.000 2.407 293 V HA -0.182 3.937 4.120 -0.000 0.000 0.245 293 V C 2.263 178.351 176.094 -0.010 0.000 1.041 293 V CA 1.240 63.513 62.300 -0.045 0.000 1.040 293 V CB -0.212 31.576 31.823 -0.058 0.000 0.671 293 V HN 0.388 nan 8.190 nan 0.000 0.455 294 M N -0.557 119.038 119.600 -0.008 0.000 2.296 294 M HA -0.140 4.340 4.480 -0.000 0.000 0.265 294 M C 1.812 178.112 176.300 0.001 0.000 1.064 294 M CA 1.409 56.690 55.300 -0.032 0.000 1.109 294 M CB -0.864 31.691 32.600 -0.075 0.000 1.396 294 M HN 0.373 nan 8.290 nan 0.000 0.430 295 D N 0.450 120.881 120.400 0.051 0.000 2.269 295 D HA -0.023 4.616 4.640 -0.000 0.000 0.208 295 D C 1.949 178.299 176.300 0.083 0.000 0.963 295 D CA 0.947 54.998 54.000 0.085 0.000 0.864 295 D CB 0.067 40.944 40.800 0.128 0.000 0.936 295 D HN 0.386 nan 8.370 nan 0.000 0.505 296 I N 0.500 121.111 120.570 0.069 0.000 2.233 296 I HA -0.216 3.954 4.170 -0.000 0.000 0.243 296 I C 2.357 178.486 176.117 0.019 0.000 1.093 296 I CA 0.662 61.983 61.300 0.035 0.000 1.380 296 I CB -0.095 37.900 38.000 -0.009 0.000 1.067 296 I HN -0.062 nan 8.210 nan 0.000 0.413 297 L N 0.159 121.378 121.223 -0.008 0.000 2.056 297 L HA -0.104 4.235 4.340 -0.000 0.000 0.207 297 L C 1.407 178.275 176.870 -0.003 0.000 1.078 297 L CA 1.158 55.969 54.840 -0.048 0.000 0.749 297 L CB -0.616 41.336 42.059 -0.178 0.000 0.901 297 L HN 0.111 nan 8.230 nan 0.000 0.433 306 K N 1.342 121.747 120.400 0.008 0.000 2.969 306 K HA 0.197 4.517 4.320 -0.000 0.000 0.222 306 K C 0.232 176.833 176.600 0.001 0.000 1.172 306 K CA -0.079 56.207 56.287 -0.001 0.000 1.192 306 K CB -0.036 32.457 32.500 -0.011 0.000 1.111 306 K HN 0.504 nan 8.250 nan 0.000 0.457 307 K N -0.161 120.258 120.400 0.032 0.000 2.387 307 K HA 0.114 4.434 4.320 -0.000 0.000 0.198 307 K C 1.133 177.781 176.600 0.081 0.000 1.022 307 K CA 0.027 56.354 56.287 0.067 0.000 1.128 307 K CB 0.503 33.105 32.500 0.172 0.000 0.853 307 K HN -0.017 nan 8.250 nan 0.000 0.523 308 K N 1.212 121.624 120.400 0.020 0.000 2.211 308 K HA -0.089 4.231 4.320 -0.000 0.000 0.203 308 K C 1.400 177.950 176.600 -0.084 0.000 1.050 308 K CA 1.085 57.359 56.287 -0.023 0.000 0.945 308 K CB 0.109 32.592 32.500 -0.029 0.000 0.732 308 K HN 0.031 nan 8.250 nan 0.000 0.451 309 K N 0.432 120.788 120.400 -0.072 0.000 2.209 309 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 309 K C 1.724 178.217 176.600 -0.180 0.000 1.048 309 K CA 1.074 57.299 56.287 -0.103 0.000 0.940 309 K CB 0.067 32.538 32.500 -0.048 0.000 0.729 309 K HN 0.061 nan 8.250 nan 0.000 0.451 310 R N 0.328 120.761 120.500 -0.112 0.000 2.297 310 R HA 0.089 4.429 4.340 -0.000 0.000 0.197 310 R C -0.289 175.934 176.300 -0.128 0.000 0.943 310 R CA 0.165 56.223 56.100 -0.071 0.000 1.038 310 R CB 0.462 30.767 30.300 0.008 0.000 0.957 310 R HN -0.054 nan 8.270 nan 0.000 0.484 311 V N 2.015 121.778 119.914 -0.250 0.000 2.435 311 V HA 0.238 4.358 4.120 -0.000 0.000 0.290 311 V C -0.162 175.648 176.094 -0.474 0.000 1.030 311 V CA -0.674 61.494 62.300 -0.219 0.000 0.881 311 V CB 1.599 33.381 31.823 -0.068 0.000 0.983 311 V HN 0.199 nan 8.190 nan 0.000 0.445 312 H N 3.212 122.229 119.070 -0.087 0.000 2.600 312 H HA 0.689 5.245 4.556 -0.000 0.000 0.357 312 H C -0.829 174.742 175.328 0.404 0.000 1.106 312 H CA -0.534 55.531 56.048 0.028 0.000 1.193 312 H CB 2.426 31.970 29.762 -0.365 0.000 1.594 312 H HN 0.570 nan 8.280 nan 0.000 0.526 313 V N 0.153 120.403 119.914 0.560 0.000 2.656 313 V HA 0.557 4.677 4.120 -0.000 0.000 0.307 313 V C -0.208 176.044 176.094 0.264 0.000 1.051 313 V CA -0.821 61.729 62.300 0.417 0.000 0.893 313 V CB 2.655 34.596 31.823 0.198 0.000 0.999 313 V HN 0.877 nan 8.190 nan 0.000 0.426 314 E N 2.692 122.835 120.200 -0.095 0.000 2.649 314 E HA 0.518 4.868 4.350 -0.000 0.000 0.310 314 E C -1.265 175.257 176.600 -0.129 0.000 1.036 314 E CA -0.414 55.850 56.400 -0.226 0.000 0.772 314 E CB 2.077 31.393 29.700 -0.640 0.000 1.513 314 E HN 1.028 nan 8.360 nan 0.000 0.384 315 V N 1.213 121.123 119.914 -0.006 0.000 2.667 315 V HA 0.845 4.964 4.120 -0.000 0.000 0.308 315 V C -0.709 175.427 176.094 0.069 0.000 1.048 315 V CA -0.436 61.842 62.300 -0.037 0.000 0.928 315 V CB 0.707 32.513 31.823 -0.029 0.000 1.004 315 V HN 0.567 nan 8.190 nan 0.000 0.444 316 Y N 0.000 120.240 120.300 -0.099 0.000 2.660 316 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 316 Y CA 0.000 58.041 58.100 -0.098 0.000 1.940 316 Y CB 0.000 38.387 38.460 -0.122 0.000 1.050 316 Y HN 0.000 nan 8.280 nan 0.000 0.758