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 1yx1_1_C DATA FIRST_RESID 3 DATA SEQUENCE LHPVSISLSS YGADLVRSRG QASFLPLLAX AGAQRVELRE ELFAGPPDTE DATA SEQUENCE ALTAAIQLQG LECVFSSPLE LWREDGQLNP ELEPTLRRAE ACGAGWLKVS DATA SEQUENCE LGLLPEQPDL AALGRRLARH GLQLLVENDQ TPQGGRIEVL ERFFRLAERQ DATA SEQUENCE QLDLAXTFDI GNWRWQEQAA DEAALRLGRY VGYVHCKAVI RNRDGKLVAV DATA SEQUENCE PPSAADLQYW QRLLQHFPEG VARAIEYPLQ GDDLLSLSRR HIAALARLGQ 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.721 176.870 -0.249 0.000 1.165 3 L CA 0.000 54.744 54.840 -0.160 0.000 0.813 3 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 4 H N 1.434 120.531 119.070 0.044 0.000 2.472 4 H HA 0.573 5.131 4.556 0.004 0.000 0.335 4 H C -2.091 173.268 175.328 0.051 0.000 1.136 4 H CA -1.338 54.738 56.048 0.047 0.000 1.264 4 H CB 0.963 30.756 29.762 0.051 0.000 1.486 4 H HN 0.304 nan 8.280 nan 0.000 0.517 5 P HA 0.021 nan 4.420 nan 0.000 0.271 5 P C -0.787 176.577 177.300 0.107 0.000 1.220 5 P CA 0.017 63.183 63.100 0.110 0.000 0.768 5 P CB 0.822 32.576 31.700 0.090 0.000 0.848 6 V N 2.351 122.318 119.914 0.088 0.000 2.656 6 V HA 0.509 4.631 4.120 0.003 0.000 0.307 6 V C 0.200 176.333 176.094 0.065 0.000 1.051 6 V CA -0.446 61.902 62.300 0.079 0.000 0.893 6 V CB 2.028 33.901 31.823 0.084 0.000 0.999 6 V HN 0.641 nan 8.190 nan 0.000 0.426 7 S N 4.249 119.983 115.700 0.056 0.000 2.568 7 S HA 0.804 5.275 4.470 0.003 0.000 0.302 7 S C -1.011 173.576 174.600 -0.021 0.000 1.082 7 S CA -0.580 57.652 58.200 0.054 0.000 1.009 7 S CB 1.219 64.513 63.200 0.157 0.000 1.069 7 S HN 0.538 nan 8.310 nan 0.000 0.500 8 I N 2.734 123.288 120.570 -0.028 0.000 2.436 8 I HA 0.305 4.477 4.170 0.003 0.000 0.289 8 I C 0.025 176.062 176.117 -0.134 0.000 1.010 8 I CA -0.611 60.614 61.300 -0.124 0.000 1.098 8 I CB 2.067 40.018 38.000 -0.081 0.000 1.266 8 I HN 0.578 nan 8.210 nan 0.000 0.434 9 S N 6.018 121.569 115.700 -0.248 0.000 2.481 9 S HA 0.292 4.764 4.470 0.003 0.000 0.276 9 S C 1.181 175.608 174.600 -0.289 0.000 1.247 9 S CA -0.531 57.527 58.200 -0.237 0.000 1.053 9 S CB 0.446 63.463 63.200 -0.304 0.000 0.925 9 S HN 0.573 nan 8.310 nan 0.000 0.491 10 L N 4.601 125.688 121.223 -0.226 0.000 2.265 10 L HA -0.077 4.265 4.340 0.003 0.000 0.215 10 L C 2.698 179.386 176.870 -0.304 0.000 1.117 10 L CA 1.137 55.825 54.840 -0.252 0.000 0.782 10 L CB -0.828 41.045 42.059 -0.310 0.000 0.914 10 L HN 0.845 nan 8.230 nan 0.000 0.441 11 S N -1.205 114.327 115.700 -0.281 0.000 2.440 11 S HA -0.189 4.283 4.470 0.003 0.000 0.238 11 S C 2.044 176.485 174.600 -0.265 0.000 1.010 11 S CA 1.363 59.418 58.200 -0.242 0.000 0.972 11 S CB -0.450 62.629 63.200 -0.201 0.000 0.774 11 S HN 0.363 nan 8.310 nan 0.000 0.501 12 S N 1.006 116.468 115.700 -0.396 0.000 2.402 12 S HA -0.091 4.381 4.470 0.003 0.000 0.233 12 S C 1.141 175.468 174.600 -0.455 0.000 1.030 12 S CA 1.437 59.337 58.200 -0.500 0.000 1.003 12 S CB -0.549 62.185 63.200 -0.776 0.000 0.813 12 S HN 0.746 nan 8.310 nan 0.000 0.477 13 Y N 1.121 121.284 120.300 -0.228 0.000 2.490 13 Y HA 0.364 4.916 4.550 0.003 0.000 0.281 13 Y C 1.425 177.264 175.900 -0.103 0.000 1.174 13 Y CA -0.036 57.969 58.100 -0.158 0.000 1.295 13 Y CB -0.314 38.005 38.460 -0.236 0.000 1.062 13 Y HN 0.283 nan 8.280 nan 0.000 0.522 14 G N -0.370 108.418 108.800 -0.021 0.000 3.225 14 G HA2 0.109 4.071 3.960 0.003 0.000 0.686 14 G HA3 0.109 4.071 3.960 0.003 0.000 0.686 14 G C 0.624 175.503 174.900 -0.035 0.000 1.105 14 G CA -0.528 44.563 45.100 -0.016 0.000 0.831 14 G HN 0.409 nan 8.290 nan 0.000 0.578 15 A N 1.742 124.531 122.820 -0.052 0.000 1.908 15 A HA -0.005 4.317 4.320 0.003 0.000 0.218 15 A C 2.115 179.680 177.584 -0.032 0.000 1.181 15 A CA 2.572 54.571 52.037 -0.063 0.000 0.627 15 A CB -0.339 18.623 19.000 -0.063 0.000 0.818 15 A HN 0.752 nan 8.150 nan 0.000 0.445 16 D N -0.477 119.918 120.400 -0.009 0.000 2.104 16 D HA -0.142 4.500 4.640 0.003 0.000 0.194 16 D C 1.866 178.183 176.300 0.028 0.000 0.994 16 D CA 1.398 55.403 54.000 0.009 0.000 0.830 16 D CB -0.487 40.321 40.800 0.013 0.000 0.959 16 D HN 0.334 nan 8.370 nan 0.000 0.452 17 L N 0.539 121.790 121.223 0.047 0.000 2.042 17 L HA -0.158 4.184 4.340 0.003 0.000 0.210 17 L C 2.270 179.222 176.870 0.136 0.000 1.076 17 L CA 1.305 56.201 54.840 0.093 0.000 0.749 17 L CB -0.350 41.787 42.059 0.129 0.000 0.893 17 L HN -0.113 nan 8.230 nan 0.000 0.432 18 V N -0.334 119.623 119.914 0.072 0.000 2.307 18 V HA -0.262 3.860 4.120 0.003 0.000 0.245 18 V C 2.715 178.840 176.094 0.052 0.000 1.045 18 V CA 1.947 64.268 62.300 0.034 0.000 1.024 18 V CB -0.650 31.038 31.823 -0.224 0.000 0.651 18 V HN 0.436 nan 8.190 nan 0.000 0.449 19 R N -0.236 120.265 120.500 0.002 0.000 2.091 19 R HA -0.185 4.157 4.340 0.003 0.000 0.238 19 R C 2.693 179.018 176.300 0.042 0.000 1.136 19 R CA 1.797 57.903 56.100 0.010 0.000 0.959 19 R CB -0.549 29.753 30.300 0.002 0.000 0.856 19 R HN 0.502 nan 8.270 nan 0.000 0.437 20 S N 0.174 115.904 115.700 0.050 0.000 2.355 20 S HA -0.076 4.396 4.470 0.003 0.000 0.222 20 S C 1.880 176.510 174.600 0.050 0.000 1.031 20 S CA 0.923 59.150 58.200 0.045 0.000 0.993 20 S CB 0.083 63.307 63.200 0.039 0.000 0.859 20 S HN 0.245 nan 8.310 nan 0.000 0.453 21 R N 0.630 121.177 120.500 0.078 0.000 2.200 21 R HA 0.217 4.559 4.340 0.003 0.000 0.208 21 R C 1.231 177.570 176.300 0.066 0.000 1.033 21 R CA 0.689 56.814 56.100 0.042 0.000 1.000 21 R CB -0.842 29.452 30.300 -0.011 0.000 0.906 21 R HN 0.528 nan 8.270 nan 0.000 0.462 22 G N 1.244 110.118 108.800 0.124 0.000 2.767 22 G HA2 -0.246 3.716 3.960 0.003 0.000 0.686 22 G HA3 -0.246 3.716 3.960 0.003 0.000 0.686 22 G C 0.174 175.195 174.900 0.201 0.000 1.213 22 G CA -0.327 44.845 45.100 0.120 0.000 0.803 22 G HN 0.230 nan 8.290 nan 0.000 0.603 23 Q N 0.765 120.627 119.800 0.102 0.000 2.167 23 Q HA -0.005 4.337 4.340 0.003 0.000 0.202 23 Q C 3.109 179.234 176.000 0.208 0.000 0.970 23 Q CA 2.001 57.866 55.803 0.102 0.000 0.855 23 Q CB -0.103 28.538 28.738 -0.161 0.000 0.911 23 Q HN 1.120 nan 8.270 nan 0.000 0.438 24 A N 0.992 123.906 122.820 0.157 0.000 2.019 24 A HA -0.169 4.153 4.320 0.003 0.000 0.219 24 A C 2.181 179.818 177.584 0.089 0.000 1.164 24 A CA 1.566 53.680 52.037 0.128 0.000 0.644 24 A CB -0.506 18.561 19.000 0.111 0.000 0.805 24 A HN 0.440 nan 8.150 nan 0.000 0.449 25 S N -1.409 114.322 115.700 0.053 0.000 2.507 25 S HA -0.019 4.453 4.470 0.003 0.000 0.235 25 S C 1.348 175.800 174.600 -0.247 0.000 0.988 25 S CA 0.901 59.032 58.200 -0.115 0.000 0.944 25 S CB -0.691 62.382 63.200 -0.212 0.000 0.762 25 S HN 0.416 nan 8.310 nan 0.000 0.526 26 F N 1.326 121.230 119.950 -0.078 0.000 2.743 26 F HA 0.403 4.932 4.527 0.003 0.000 0.297 26 F C 1.850 177.620 175.800 -0.051 0.000 1.131 26 F CA -0.071 57.861 58.000 -0.114 0.000 1.426 26 F CB -0.259 38.659 39.000 -0.137 0.000 1.116 26 F HN 0.144 nan 8.300 nan 0.000 0.583 27 L N 0.361 121.664 121.223 0.132 0.000 2.046 27 L HA -0.138 4.204 4.340 0.003 0.000 0.208 27 L C -0.458 176.448 176.870 0.060 0.000 1.077 27 L CA 1.285 56.185 54.840 0.100 0.000 0.747 27 L CB -2.098 40.015 42.059 0.091 0.000 0.896 27 L HN 0.042 nan 8.230 nan 0.000 0.432 28 P HA -0.168 nan 4.420 nan 0.000 0.218 28 P C 1.934 179.238 177.300 0.005 0.000 1.149 28 P CA 1.146 64.251 63.100 0.007 0.000 0.817 28 P CB 0.099 31.787 31.700 -0.019 0.000 0.785 29 L N -1.195 120.019 121.223 -0.015 0.000 1.994 29 L HA -0.189 4.153 4.340 0.003 0.000 0.208 29 L C 2.090 178.994 176.870 0.056 0.000 1.071 29 L CA 1.672 56.507 54.840 -0.009 0.000 0.745 29 L CB -0.941 41.076 42.059 -0.071 0.000 0.892 29 L HN -0.145 nan 8.230 nan 0.000 0.431 30 L N 0.224 121.504 121.223 0.095 0.000 2.042 30 L HA -0.072 4.270 4.340 0.003 0.000 0.210 30 L C 1.798 178.718 176.870 0.083 0.000 1.076 30 L CA 1.521 56.430 54.840 0.115 0.000 0.749 30 L CB -1.297 40.839 42.059 0.128 0.000 0.893 30 L HN 0.354 nan 8.230 nan 0.000 0.432 34 G N -0.632 108.207 108.800 0.065 0.000 2.134 34 G HA2 0.265 4.227 3.960 0.003 0.000 0.209 34 G HA3 0.265 4.227 3.960 0.003 0.000 0.209 34 G C 0.564 175.504 174.900 0.066 0.000 0.993 34 G CA 0.691 45.828 45.100 0.060 0.000 0.669 34 G HN 2.026 nan 8.290 nan 0.000 0.519 35 A N -0.789 122.074 122.820 0.072 0.000 2.351 35 A HA 0.721 5.043 4.320 0.003 0.000 0.257 35 A C 1.053 178.677 177.584 0.067 0.000 1.087 35 A CA 0.764 52.844 52.037 0.071 0.000 0.798 35 A CB 0.542 19.588 19.000 0.076 0.000 1.033 35 A HN 0.324 nan 8.150 nan 0.000 0.488 36 Q N -0.566 119.273 119.800 0.064 0.000 2.317 36 Q HA 0.236 4.578 4.340 0.003 0.000 0.220 36 Q C 0.570 176.608 176.000 0.063 0.000 0.873 36 Q CA 0.696 56.537 55.803 0.063 0.000 0.936 36 Q CB 0.563 29.338 28.738 0.061 0.000 1.105 36 Q HN 0.684 nan 8.270 nan 0.000 0.520 37 R N -0.566 119.968 120.500 0.057 0.000 2.643 37 R HA 0.627 4.969 4.340 0.003 0.000 0.269 37 R C -1.914 174.421 176.300 0.058 0.000 1.037 37 R CA -0.629 55.500 56.100 0.047 0.000 0.894 37 R CB 1.792 32.081 30.300 -0.018 0.000 1.238 37 R HN 0.008 nan 8.270 nan 0.000 0.459 38 V N 2.042 121.996 119.914 0.067 0.000 2.715 38 V HA 0.496 4.618 4.120 0.003 0.000 0.310 38 V C -1.086 175.042 176.094 0.057 0.000 1.054 38 V CA -0.463 61.876 62.300 0.064 0.000 0.928 38 V CB 1.850 33.722 31.823 0.082 0.000 1.007 38 V HN 0.906 nan 8.190 nan 0.000 0.437 39 E N 5.643 125.861 120.200 0.030 0.000 2.114 39 E HA 0.467 4.819 4.350 0.003 0.000 0.266 39 E C -1.157 175.406 176.600 -0.063 0.000 0.896 39 E CA -0.579 55.835 56.400 0.024 0.000 0.750 39 E CB 1.281 31.032 29.700 0.085 0.000 1.121 39 E HN 0.746 nan 8.360 nan 0.000 0.413 40 L N 3.730 124.903 121.223 -0.084 0.000 2.439 40 L HA 0.478 4.820 4.340 0.003 0.000 0.261 40 L C 0.356 176.977 176.870 -0.416 0.000 1.153 40 L CA -0.741 53.967 54.840 -0.221 0.000 0.808 40 L CB 0.720 42.716 42.059 -0.104 0.000 1.126 40 L HN 0.436 nan 8.230 nan 0.000 0.460 41 R N 1.477 121.674 120.500 -0.505 0.000 2.476 41 R HA 0.181 4.523 4.340 0.003 0.000 0.305 41 R C 0.257 176.286 176.300 -0.452 0.000 0.965 41 R CA -0.505 55.326 56.100 -0.449 0.000 0.867 41 R CB 1.769 31.879 30.300 -0.317 0.000 1.176 41 R HN 0.659 nan 8.270 nan 0.000 0.447 42 E N 2.426 122.419 120.200 -0.346 0.000 2.051 42 E HA -0.198 4.154 4.350 0.003 0.000 0.192 42 E C 0.951 177.618 176.600 0.111 0.000 0.991 42 E CA 1.434 57.860 56.400 0.044 0.000 0.799 42 E CB 0.436 30.224 29.700 0.146 0.000 0.748 42 E HN 0.552 nan 8.360 nan 0.000 0.449 43 E N 0.300 120.488 120.200 -0.019 0.000 2.510 43 E HA -0.182 4.170 4.350 0.003 0.000 0.202 43 E C 1.257 177.823 176.600 -0.057 0.000 1.072 43 E CA 0.567 56.957 56.400 -0.017 0.000 0.883 43 E CB 0.085 29.758 29.700 -0.045 0.000 0.818 43 E HN 0.275 nan 8.360 nan 0.000 0.548 44 L N -0.203 120.922 121.223 -0.162 0.000 2.766 44 L HA 0.275 4.617 4.340 0.003 0.000 0.242 44 L C -0.012 176.690 176.870 -0.281 0.000 1.136 44 L CA -0.078 54.614 54.840 -0.246 0.000 0.933 44 L CB -0.045 41.813 42.059 -0.336 0.000 1.241 44 L HN -0.082 nan 8.230 nan 0.000 0.522 45 F N -0.643 119.300 119.950 -0.011 0.000 2.471 45 F HA 0.306 4.835 4.527 0.003 0.000 0.353 45 F C 1.695 177.504 175.800 0.016 0.000 1.113 45 F CA 0.284 58.294 58.000 0.017 0.000 1.262 45 F CB 0.488 39.511 39.000 0.039 0.000 1.146 45 F HN -0.004 nan 8.300 nan 0.000 0.578 46 A N 2.883 125.819 122.820 0.193 0.000 1.858 46 A HA 0.350 4.672 4.320 0.003 0.000 0.216 46 A C 1.155 178.798 177.584 0.098 0.000 1.190 46 A CA 1.261 53.364 52.037 0.110 0.000 0.617 46 A CB -1.017 18.035 19.000 0.086 0.000 0.827 46 A HN 1.431 nan 8.150 nan 0.000 0.443 47 G N -1.263 107.598 108.800 0.102 0.000 2.621 47 G HA2 0.358 4.319 3.960 0.003 0.000 0.355 47 G HA3 0.358 4.319 3.960 0.003 0.000 0.355 47 G C -3.455 171.503 174.900 0.097 0.000 1.509 47 G CA -0.357 44.818 45.100 0.125 0.000 1.000 47 G HN 0.311 nan 8.290 nan 0.000 0.646 48 P HA 0.460 nan 4.420 nan 0.000 0.298 48 P C -2.183 175.093 177.300 -0.039 0.000 1.365 48 P CA -1.442 61.642 63.100 -0.026 0.000 0.835 48 P CB 1.228 32.915 31.700 -0.021 0.000 0.948 49 P HA 0.179 nan 4.420 nan 0.000 0.278 49 P C -0.443 176.825 177.300 -0.052 0.000 1.238 49 P CA -0.099 62.952 63.100 -0.081 0.000 0.794 49 P CB 0.860 32.373 31.700 -0.312 0.000 0.955 50 D N 1.499 121.905 120.400 0.010 0.000 2.342 50 D HA 0.004 4.646 4.640 0.003 0.000 0.260 50 D C 1.278 177.586 176.300 0.015 0.000 1.278 50 D CA 0.239 54.245 54.000 0.009 0.000 0.910 50 D CB 0.656 41.473 40.800 0.028 0.000 1.079 50 D HN 0.359 nan 8.370 nan 0.000 0.496 51 T N 0.621 115.165 114.554 -0.017 0.000 2.942 51 T HA -0.072 4.280 4.350 0.003 0.000 0.265 51 T C 1.493 176.204 174.700 0.017 0.000 1.062 51 T CA 0.596 62.690 62.100 -0.009 0.000 1.139 51 T CB 0.029 68.866 68.868 -0.052 0.000 0.883 51 T HN 0.378 nan 8.240 nan 0.000 0.468 52 E N 1.690 121.896 120.200 0.009 0.000 2.031 52 E HA -0.036 4.316 4.350 0.003 0.000 0.193 52 E C 2.671 179.288 176.600 0.029 0.000 0.994 52 E CA 1.132 57.541 56.400 0.015 0.000 0.800 52 E CB -0.367 29.337 29.700 0.007 0.000 0.752 52 E HN 0.651 nan 8.360 nan 0.000 0.447 53 A N 1.207 124.048 122.820 0.034 0.000 1.902 53 A HA -0.174 4.148 4.320 0.003 0.000 0.217 53 A C 2.164 179.785 177.584 0.062 0.000 1.181 53 A CA 1.042 53.105 52.037 0.043 0.000 0.623 53 A CB -0.553 18.473 19.000 0.043 0.000 0.818 53 A HN 0.197 nan 8.150 nan 0.000 0.443 54 L N -0.143 121.129 121.223 0.082 0.000 2.017 54 L HA -0.124 4.218 4.340 0.003 0.000 0.208 54 L C 2.518 179.448 176.870 0.101 0.000 1.073 54 L CA 2.781 57.691 54.840 0.116 0.000 0.745 54 L CB -1.144 41.016 42.059 0.168 0.000 0.894 54 L HN 0.387 nan 8.230 nan 0.000 0.432 55 T N -0.230 114.371 114.554 0.079 0.000 2.759 55 T HA -0.187 4.165 4.350 0.003 0.000 0.269 55 T C 1.859 176.592 174.700 0.056 0.000 1.042 55 T CA 1.366 63.505 62.100 0.066 0.000 1.140 55 T CB -0.491 68.402 68.868 0.042 0.000 0.864 55 T HN 0.521 nan 8.240 nan 0.000 0.455 56 A N 1.198 124.047 122.820 0.048 0.000 1.929 56 A HA 0.281 4.603 4.320 0.003 0.000 0.216 56 A C 2.633 180.244 177.584 0.045 0.000 1.176 56 A CA 1.586 53.646 52.037 0.040 0.000 0.628 56 A CB -0.975 18.044 19.000 0.032 0.000 0.816 56 A HN 0.494 nan 8.150 nan 0.000 0.444 57 A N 0.191 123.044 122.820 0.054 0.000 1.902 57 A HA -0.094 4.228 4.320 0.003 0.000 0.217 57 A C 2.096 179.719 177.584 0.064 0.000 1.181 57 A CA 1.550 53.621 52.037 0.057 0.000 0.623 57 A CB -0.616 18.424 19.000 0.067 0.000 0.818 57 A HN 0.493 nan 8.150 nan 0.000 0.443 58 I N -0.606 120.011 120.570 0.077 0.000 2.226 58 I HA -0.311 3.861 4.170 0.003 0.000 0.245 58 I C 2.795 178.953 176.117 0.070 0.000 1.100 58 I CA 1.501 62.850 61.300 0.083 0.000 1.374 58 I CB -0.443 37.617 38.000 0.100 0.000 1.057 58 I HN 0.443 nan 8.210 nan 0.000 0.413 59 Q N 0.133 119.968 119.800 0.059 0.000 2.079 59 Q HA -0.219 4.123 4.340 0.003 0.000 0.200 59 Q C 2.310 178.336 176.000 0.042 0.000 0.974 59 Q CA 1.286 57.117 55.803 0.048 0.000 0.840 59 Q CB -0.219 28.542 28.738 0.039 0.000 0.898 59 Q HN 0.365 nan 8.270 nan 0.000 0.430 60 L N 0.889 122.136 121.223 0.040 0.000 2.079 60 L HA -0.205 4.137 4.340 0.003 0.000 0.210 60 L C 1.856 178.748 176.870 0.036 0.000 1.081 60 L CA 1.769 56.629 54.840 0.034 0.000 0.752 60 L CB -0.207 41.870 42.059 0.030 0.000 0.896 60 L HN 0.144 nan 8.230 nan 0.000 0.433 61 Q N -0.113 119.713 119.800 0.044 0.000 2.451 61 Q HA 0.199 4.541 4.340 0.003 0.000 0.206 61 Q C 1.525 177.555 176.000 0.050 0.000 0.947 61 Q CA 0.734 56.565 55.803 0.046 0.000 0.937 61 Q CB -0.249 28.521 28.738 0.054 0.000 1.025 61 Q HN 0.623 nan 8.270 nan 0.000 0.511 62 G N 1.339 110.170 108.800 0.052 0.000 2.225 62 G HA2 -0.283 3.679 3.960 0.003 0.000 0.267 62 G HA3 -0.283 3.679 3.960 0.003 0.000 0.267 62 G C -0.065 174.877 174.900 0.070 0.000 1.024 62 G CA 0.203 45.336 45.100 0.056 0.000 0.784 62 G HN 0.290 nan 8.290 nan 0.000 0.507 63 L N 0.133 121.402 121.223 0.078 0.000 2.350 63 L HA 0.420 4.762 4.340 0.003 0.000 0.275 63 L C 1.009 177.950 176.870 0.118 0.000 1.099 63 L CA -0.730 54.165 54.840 0.092 0.000 0.808 63 L CB 0.821 42.935 42.059 0.092 0.000 1.149 63 L HN 0.240 nan 8.230 nan 0.000 0.442 64 E N 0.980 121.265 120.200 0.141 0.000 2.392 64 E HA 0.186 4.538 4.350 0.003 0.000 0.259 64 E C -0.922 175.802 176.600 0.206 0.000 1.108 64 E CA -0.313 56.224 56.400 0.227 0.000 0.916 64 E CB 1.513 31.370 29.700 0.262 0.000 0.989 64 E HN 0.460 nan 8.360 nan 0.000 0.432 65 C N 2.438 121.919 119.300 0.302 0.000 2.481 65 C HA 0.456 4.918 4.460 0.003 0.000 0.324 65 C C -0.950 174.236 174.990 0.327 0.000 1.170 65 C CA -0.481 58.682 59.018 0.242 0.000 1.361 65 C CB 0.212 28.080 27.740 0.213 0.000 1.977 65 C HN 0.469 nan 8.230 nan 0.000 0.459 66 V N 6.004 126.032 119.914 0.190 0.000 2.398 66 V HA 0.397 4.519 4.120 0.003 0.000 0.286 66 V C -0.307 175.918 176.094 0.218 0.000 1.026 66 V CA -0.301 62.109 62.300 0.184 0.000 0.868 66 V CB 1.371 33.161 31.823 -0.055 0.000 0.982 66 V HN 0.789 nan 8.190 nan 0.000 0.443 67 F N 4.287 124.313 119.950 0.127 0.000 2.371 67 F HA 0.498 5.027 4.527 0.003 0.000 0.363 67 F C 0.638 176.488 175.800 0.083 0.000 1.122 67 F CA 0.119 58.184 58.000 0.107 0.000 1.129 67 F CB 1.254 40.313 39.000 0.099 0.000 1.173 67 F HN 0.494 nan 8.300 nan 0.000 0.489 68 S N 4.840 120.446 115.700 -0.156 0.000 2.457 68 S HA 0.519 4.991 4.470 0.003 0.000 0.289 68 S C -0.485 174.055 174.600 -0.100 0.000 1.163 68 S CA -0.431 57.732 58.200 -0.061 0.000 1.078 68 S CB 0.910 64.075 63.200 -0.058 0.000 0.987 68 S HN 0.712 nan 8.310 nan 0.000 0.482 69 S N 4.155 119.885 115.700 0.050 0.000 2.536 69 S HA 0.667 5.139 4.470 0.003 0.000 0.298 69 S C -2.118 172.483 174.600 0.001 0.000 1.083 69 S CA -1.722 56.519 58.200 0.070 0.000 0.995 69 S CB 1.537 64.843 63.200 0.177 0.000 1.058 69 S HN 0.671 nan 8.310 nan 0.000 0.488 70 P HA 0.088 nan 4.420 nan 0.000 0.242 70 P C 0.595 177.869 177.300 -0.043 0.000 1.197 70 P CA -0.070 63.004 63.100 -0.045 0.000 0.765 70 P CB -0.275 31.397 31.700 -0.046 0.000 0.936 71 L N 0.917 122.124 121.223 -0.025 0.000 2.578 71 L HA -0.023 4.319 4.340 0.003 0.000 0.279 71 L C 0.247 177.074 176.870 -0.072 0.000 1.227 71 L CA 0.487 55.301 54.840 -0.043 0.000 0.900 71 L CB 0.082 42.117 42.059 -0.038 0.000 1.144 71 L HN -0.061 nan 8.230 nan 0.000 0.496 72 E N 4.209 124.363 120.200 -0.077 0.000 2.174 72 E HA 0.041 4.393 4.350 0.003 0.000 0.282 72 E C 0.481 177.005 176.600 -0.127 0.000 0.992 72 E CA -0.648 55.699 56.400 -0.089 0.000 0.803 72 E CB 1.777 31.442 29.700 -0.058 0.000 1.090 72 E HN 0.607 nan 8.360 nan 0.000 0.396 73 L N 4.312 125.422 121.223 -0.187 0.000 2.017 73 L HA -0.075 4.267 4.340 0.003 0.000 0.208 73 L C 0.151 176.748 176.870 -0.455 0.000 1.073 73 L CA 1.675 56.283 54.840 -0.385 0.000 0.745 73 L CB 0.051 41.786 42.059 -0.539 0.000 0.894 73 L HN 0.558 nan 8.230 nan 0.000 0.432 74 W N 0.949 122.174 121.300 -0.125 0.000 2.529 74 W HA 0.394 5.056 4.660 0.003 0.000 0.321 74 W C 0.243 176.716 176.519 -0.077 0.000 1.047 74 W CA -0.841 56.447 57.345 -0.095 0.000 1.216 74 W CB 0.879 30.274 29.460 -0.107 0.000 1.357 74 W HN -0.032 nan 8.180 nan 0.000 0.489 75 R N 1.052 121.654 120.500 0.169 0.000 2.560 75 R HA 0.040 4.382 4.340 0.003 0.000 0.270 75 R C 1.355 177.708 176.300 0.089 0.000 1.074 75 R CA -0.481 55.670 56.100 0.086 0.000 1.140 75 R CB 0.992 31.321 30.300 0.049 0.000 1.073 75 R HN 0.403 nan 8.270 nan 0.000 0.527 76 E N 1.797 122.024 120.200 0.045 0.000 2.136 76 E HA -0.264 4.088 4.350 0.003 0.000 0.202 76 E C 0.896 177.514 176.600 0.029 0.000 1.019 76 E CA 2.398 58.814 56.400 0.028 0.000 0.819 76 E CB -0.186 29.522 29.700 0.014 0.000 0.739 76 E HN 0.689 nan 8.360 nan 0.000 0.458 77 D N -1.556 118.866 120.400 0.037 0.000 2.378 77 D HA 0.032 4.674 4.640 0.003 0.000 0.227 77 D C 1.387 177.715 176.300 0.047 0.000 1.012 77 D CA 1.031 55.051 54.000 0.034 0.000 0.905 77 D CB -0.266 40.551 40.800 0.030 0.000 0.895 77 D HN 0.391 nan 8.370 nan 0.000 0.532 78 G N -0.795 108.050 108.800 0.076 0.000 2.175 78 G HA2 -0.277 3.685 3.960 0.003 0.000 0.244 78 G HA3 -0.277 3.685 3.960 0.003 0.000 0.244 78 G C -0.016 175.010 174.900 0.211 0.000 0.982 78 G CA 0.042 45.195 45.100 0.088 0.000 0.641 78 G HN 0.484 nan 8.290 nan 0.000 0.527 79 Q N -0.061 119.860 119.800 0.201 0.000 2.245 79 Q HA 0.629 4.971 4.340 0.003 0.000 0.256 79 Q C 0.665 176.765 176.000 0.168 0.000 0.942 79 Q CA -0.864 55.053 55.803 0.190 0.000 0.896 79 Q CB 1.874 30.663 28.738 0.085 0.000 1.272 79 Q HN 0.334 nan 8.270 nan 0.000 0.442 80 L N 2.384 123.631 121.223 0.039 0.000 2.559 80 L HA -0.076 4.266 4.340 0.003 0.000 0.282 80 L C 0.787 177.553 176.870 -0.175 0.000 1.232 80 L CA 0.007 54.676 54.840 -0.285 0.000 0.885 80 L CB 0.014 41.914 42.059 -0.265 0.000 1.131 80 L HN 0.639 nan 8.230 nan 0.000 0.498 81 N N 6.223 124.787 118.700 -0.228 0.000 2.414 81 N HA -0.016 4.726 4.740 0.003 0.000 0.268 81 N C -1.497 173.946 175.510 -0.113 0.000 1.286 81 N CA -1.143 51.824 53.050 -0.138 0.000 0.896 81 N CB 1.016 39.414 38.487 -0.147 0.000 1.093 81 N HN 0.314 nan 8.380 nan 0.000 0.480 82 P HA -0.084 nan 4.420 nan 0.000 0.228 82 P C 0.216 177.477 177.300 -0.064 0.000 1.151 82 P CA 0.937 64.002 63.100 -0.059 0.000 0.770 82 P CB 0.468 32.146 31.700 -0.038 0.000 0.786 83 E N -0.739 119.419 120.200 -0.071 0.000 2.502 83 E HA 0.010 4.362 4.350 0.003 0.000 0.194 83 E C 1.698 178.240 176.600 -0.096 0.000 1.062 83 E CA -0.133 56.224 56.400 -0.071 0.000 0.867 83 E CB -0.554 29.112 29.700 -0.056 0.000 0.888 83 E HN 0.226 nan 8.360 nan 0.000 0.510 84 L N 1.450 122.604 121.223 -0.115 0.000 1.994 84 L HA -0.170 4.172 4.340 0.003 0.000 0.208 84 L C 1.920 178.690 176.870 -0.166 0.000 1.071 84 L CA 1.930 56.685 54.840 -0.142 0.000 0.745 84 L CB -0.225 41.737 42.059 -0.162 0.000 0.892 84 L HN 0.004 nan 8.230 nan 0.000 0.431 85 E N -0.500 119.618 120.200 -0.137 0.000 2.072 85 E HA -0.173 4.179 4.350 0.003 0.000 0.191 85 E C -0.292 176.180 176.600 -0.214 0.000 0.985 85 E CA 1.466 57.765 56.400 -0.169 0.000 0.801 85 E CB -1.035 28.664 29.700 -0.002 0.000 0.750 85 E HN 0.489 nan 8.360 nan 0.000 0.452 86 P HA -0.114 nan 4.420 nan 0.000 0.218 86 P C 1.199 178.392 177.300 -0.179 0.000 1.148 86 P CA 1.464 64.487 63.100 -0.128 0.000 0.822 86 P CB 0.001 31.650 31.700 -0.086 0.000 0.784 87 T N -0.576 113.867 114.554 -0.183 0.000 2.812 87 T HA -0.031 4.321 4.350 0.003 0.000 0.264 87 T C 1.761 176.261 174.700 -0.333 0.000 1.042 87 T CA 0.887 62.862 62.100 -0.210 0.000 1.140 87 T CB -0.905 67.898 68.868 -0.109 0.000 0.870 87 T HN 0.044 nan 8.240 nan 0.000 0.445 88 L N 0.610 121.617 121.223 -0.361 0.000 2.042 88 L HA -0.144 4.198 4.340 0.003 0.000 0.210 88 L C 2.924 179.513 176.870 -0.469 0.000 1.076 88 L CA 1.485 56.044 54.840 -0.468 0.000 0.749 88 L CB -0.486 41.126 42.059 -0.746 0.000 0.893 88 L HN 0.182 nan 8.230 nan 0.000 0.432 89 R N -0.395 119.848 120.500 -0.428 0.000 2.073 89 R HA -0.199 4.143 4.340 0.003 0.000 0.234 89 R C 2.378 178.531 176.300 -0.246 0.000 1.134 89 R CA 1.544 57.508 56.100 -0.227 0.000 0.952 89 R CB -0.433 29.800 30.300 -0.111 0.000 0.850 89 R HN 0.265 nan 8.270 nan 0.000 0.433 90 R N 1.082 121.389 120.500 -0.322 0.000 2.096 90 R HA -0.169 4.173 4.340 0.003 0.000 0.240 90 R C 2.205 178.139 176.300 -0.610 0.000 1.139 90 R CA 1.865 57.720 56.100 -0.408 0.000 0.952 90 R CB -0.399 29.652 30.300 -0.415 0.000 0.854 90 R HN 0.244 nan 8.270 nan 0.000 0.436 91 A N 0.377 122.692 122.820 -0.842 0.000 1.877 91 A HA -0.212 4.110 4.320 0.003 0.000 0.216 91 A C 2.115 179.514 177.584 -0.309 0.000 1.186 91 A CA 1.739 53.254 52.037 -0.871 0.000 0.620 91 A CB -0.669 17.966 19.000 -0.609 0.000 0.822 91 A HN 0.618 nan 8.150 nan 0.000 0.443 92 E N -0.360 119.702 120.200 -0.231 0.000 2.072 92 E HA -0.083 4.269 4.350 0.003 0.000 0.191 92 E C 2.148 178.700 176.600 -0.080 0.000 0.985 92 E CA 0.903 57.237 56.400 -0.109 0.000 0.801 92 E CB -0.251 29.410 29.700 -0.065 0.000 0.750 92 E HN 0.547 nan 8.360 nan 0.000 0.452 93 A N 0.180 122.933 122.820 -0.112 0.000 1.978 93 A HA -0.214 4.108 4.320 0.003 0.000 0.220 93 A C 2.230 179.789 177.584 -0.041 0.000 1.170 93 A CA 1.455 53.444 52.037 -0.079 0.000 0.636 93 A CB -0.700 18.236 19.000 -0.107 0.000 0.810 93 A HN 0.499 nan 8.150 nan 0.000 0.448 94 C N -1.264 118.017 119.300 -0.031 0.000 2.576 94 C HA 0.432 4.894 4.460 0.003 0.000 0.267 94 C C 1.899 176.961 174.990 0.119 0.000 1.364 94 C CA 0.244 59.314 59.018 0.087 0.000 1.723 94 C CB -1.258 26.628 27.740 0.243 0.000 1.778 94 C HN 1.130 nan 8.230 nan 0.000 0.572 95 G N 0.475 109.316 108.800 0.067 0.000 2.132 95 G HA2 -0.008 3.954 3.960 0.003 0.000 0.228 95 G HA3 -0.008 3.954 3.960 0.003 0.000 0.228 95 G C 0.072 175.031 174.900 0.098 0.000 1.000 95 G CA 0.134 45.277 45.100 0.071 0.000 0.693 95 G HN 0.889 nan 8.290 nan 0.000 0.515 96 A N -0.314 122.574 122.820 0.114 0.000 2.371 96 A HA 0.728 5.050 4.320 0.003 0.000 0.257 96 A C 1.542 179.161 177.584 0.059 0.000 1.089 96 A CA 1.045 53.180 52.037 0.164 0.000 0.794 96 A CB 0.900 20.037 19.000 0.229 0.000 1.029 96 A HN 1.468 nan 8.150 nan 0.000 0.488 97 G N 0.508 109.349 108.800 0.069 0.000 2.833 97 G HA2 0.284 4.246 3.960 0.003 0.000 0.210 97 G HA3 0.284 4.246 3.960 0.003 0.000 0.210 97 G C 0.147 174.725 174.900 -0.537 0.000 1.139 97 G CA -0.190 44.703 45.100 -0.344 0.000 0.771 97 G HN 0.632 nan 8.290 nan 0.000 0.535 98 W N -0.468 120.828 121.300 -0.006 0.000 3.032 98 W HA 0.587 5.249 4.660 0.003 0.000 0.335 98 W C -1.513 175.024 176.519 0.030 0.000 1.154 98 W CA -1.118 56.217 57.345 -0.016 0.000 1.204 98 W CB 1.911 31.319 29.460 -0.087 0.000 1.416 98 W HN -0.152 nan 8.180 nan 0.000 0.521 99 L N 3.090 124.453 121.223 0.233 0.000 2.313 99 L HA 0.504 4.846 4.340 0.003 0.000 0.283 99 L C -0.409 176.568 176.870 0.179 0.000 1.013 99 L CA -0.473 54.486 54.840 0.197 0.000 0.816 99 L CB 1.285 43.390 42.059 0.077 0.000 1.236 99 L HN 0.350 nan 8.230 nan 0.000 0.419 100 K N 5.075 125.578 120.400 0.171 0.000 2.235 100 K HA 0.751 5.073 4.320 0.003 0.000 0.266 100 K C -1.162 175.472 176.600 0.057 0.000 0.980 100 K CA -0.683 55.665 56.287 0.101 0.000 0.849 100 K CB 1.408 33.950 32.500 0.071 0.000 1.098 100 K HN 0.614 nan 8.250 nan 0.000 0.445 101 V N -0.496 119.431 119.914 0.021 0.000 3.158 101 V HA 0.612 4.734 4.120 0.003 0.000 0.311 101 V C -0.514 175.543 176.094 -0.062 0.000 1.181 101 V CA -0.922 61.363 62.300 -0.025 0.000 1.054 101 V CB 1.746 33.541 31.823 -0.046 0.000 1.085 101 V HN 0.709 nan 8.190 nan 0.000 0.446 102 S N 0.391 116.036 115.700 -0.091 0.000 2.672 102 S HA 0.520 4.992 4.470 0.003 0.000 0.276 102 S C 0.614 175.128 174.600 -0.142 0.000 1.207 102 S CA -0.181 57.949 58.200 -0.117 0.000 1.002 102 S CB 1.448 64.577 63.200 -0.118 0.000 0.998 102 S HN 0.968 nan 8.310 nan 0.000 0.542 103 L N 2.377 123.501 121.223 -0.165 0.000 2.109 103 L HA 0.215 4.557 4.340 0.003 0.000 0.207 103 L C 1.209 178.041 176.870 -0.063 0.000 1.086 103 L CA 2.147 56.859 54.840 -0.214 0.000 0.760 103 L CB -1.322 40.561 42.059 -0.294 0.000 0.910 103 L HN 1.045 nan 8.230 nan 0.000 0.437 104 G N -0.518 108.250 108.800 -0.052 0.000 2.598 104 G HA2 -0.325 3.637 3.960 0.003 0.000 0.244 104 G HA3 -0.325 3.637 3.960 0.003 0.000 0.244 104 G C -0.608 174.302 174.900 0.017 0.000 1.302 104 G CA -0.019 45.084 45.100 0.004 0.000 0.903 104 G HN 0.457 nan 8.290 nan 0.000 0.575 105 L N 0.159 121.412 121.223 0.050 0.000 2.282 105 L HA 0.700 5.042 4.340 0.003 0.000 0.287 105 L C 0.361 177.198 176.870 -0.055 0.000 1.075 105 L CA -0.626 54.213 54.840 -0.002 0.000 0.839 105 L CB 0.764 42.823 42.059 0.000 0.000 1.219 105 L HN 0.801 nan 8.230 nan 0.000 0.434 106 L N 9.135 130.256 121.223 -0.170 0.000 2.500 106 L HA 0.386 4.727 4.340 0.003 0.000 0.272 106 L C -1.911 174.741 176.870 -0.363 0.000 1.149 106 L CA -0.779 53.809 54.840 -0.420 0.000 0.897 106 L CB -0.153 41.689 42.059 -0.361 0.000 1.178 106 L HN 0.537 nan 8.230 nan 0.000 0.473 107 P HA 0.100 nan 4.420 nan 0.000 0.274 107 P C 0.024 177.175 177.300 -0.248 0.000 1.246 107 P CA -0.295 62.630 63.100 -0.291 0.000 0.795 107 P CB 0.584 32.117 31.700 -0.278 0.000 1.006 108 E N 0.391 120.501 120.200 -0.151 0.000 2.265 108 E HA -0.150 4.201 4.350 0.003 0.000 0.196 108 E C 0.774 177.304 176.600 -0.117 0.000 0.996 108 E CA 1.211 57.542 56.400 -0.114 0.000 0.832 108 E CB 0.015 29.672 29.700 -0.071 0.000 0.756 108 E HN 0.547 nan 8.360 nan 0.000 0.491 109 Q N 0.666 120.387 119.800 -0.131 0.000 3.075 109 Q HA 0.299 4.641 4.340 0.003 0.000 0.318 109 Q C -2.683 173.245 176.000 -0.120 0.000 0.907 109 Q CA -1.849 53.894 55.803 -0.099 0.000 0.882 109 Q CB 0.877 29.581 28.738 -0.055 0.000 1.386 109 Q HN -0.099 nan 8.270 nan 0.000 0.408 110 P HA 0.161 nan 4.420 nan 0.000 0.276 110 P C -0.536 176.792 177.300 0.047 0.000 1.230 110 P CA -0.079 62.903 63.100 -0.196 0.000 0.776 110 P CB 0.983 32.398 31.700 -0.474 0.000 0.888 111 D N 2.786 123.299 120.400 0.188 0.000 2.483 111 D HA 0.098 4.740 4.640 0.003 0.000 0.220 111 D C 1.032 177.478 176.300 0.244 0.000 1.173 111 D CA -0.099 54.008 54.000 0.179 0.000 0.964 111 D CB -0.175 40.712 40.800 0.145 0.000 1.046 111 D HN 0.241 nan 8.370 nan 0.000 0.517 112 L N 2.100 123.442 121.223 0.198 0.000 2.313 112 L HA 0.020 4.362 4.340 0.003 0.000 0.214 112 L C 2.366 179.305 176.870 0.115 0.000 1.119 112 L CA 0.508 55.468 54.840 0.200 0.000 0.809 112 L CB -0.112 42.029 42.059 0.135 0.000 0.933 112 L HN 0.341 nan 8.230 nan 0.000 0.449 113 A N 0.483 123.354 122.820 0.085 0.000 1.877 113 A HA -0.164 4.158 4.320 0.003 0.000 0.216 113 A C 2.584 180.201 177.584 0.054 0.000 1.186 113 A CA 1.685 53.756 52.037 0.056 0.000 0.620 113 A CB -0.649 18.377 19.000 0.043 0.000 0.822 113 A HN 0.359 nan 8.150 nan 0.000 0.443 114 A N -0.375 122.486 122.820 0.068 0.000 1.883 114 A HA -0.089 4.232 4.320 0.003 0.000 0.217 114 A C 2.142 179.749 177.584 0.037 0.000 1.186 114 A CA 1.865 53.933 52.037 0.053 0.000 0.624 114 A CB -0.732 18.309 19.000 0.067 0.000 0.822 114 A HN 0.727 nan 8.150 nan 0.000 0.444 115 L N 0.256 121.512 121.223 0.055 0.000 1.990 115 L HA -0.101 4.241 4.340 0.003 0.000 0.213 115 L C 2.442 179.325 176.870 0.023 0.000 1.072 115 L CA 2.598 57.448 54.840 0.016 0.000 0.755 115 L CB -1.322 40.769 42.059 0.053 0.000 0.889 115 L HN 0.324 nan 8.230 nan 0.000 0.432 116 G N -0.790 108.035 108.800 0.041 0.000 2.476 116 G HA2 -0.314 3.648 3.960 0.003 0.000 0.218 116 G HA3 -0.314 3.648 3.960 0.003 0.000 0.218 116 G C 1.753 176.665 174.900 0.020 0.000 1.164 116 G CA 0.977 46.095 45.100 0.031 0.000 0.768 116 G HN 0.444 nan 8.290 nan 0.000 0.560 117 R N -0.115 120.396 120.500 0.018 0.000 2.096 117 R HA 0.011 4.353 4.340 0.003 0.000 0.235 117 R C 2.833 179.138 176.300 0.009 0.000 1.127 117 R CA 1.048 57.153 56.100 0.008 0.000 0.968 117 R CB -0.235 30.069 30.300 0.006 0.000 0.861 117 R HN 0.319 nan 8.270 nan 0.000 0.440 118 R N 0.504 121.016 120.500 0.019 0.000 2.073 118 R HA -0.029 4.313 4.340 0.003 0.000 0.229 118 R C 2.385 178.746 176.300 0.101 0.000 1.120 118 R CA 1.024 57.151 56.100 0.045 0.000 0.967 118 R CB -0.364 29.945 30.300 0.014 0.000 0.862 118 R HN 0.201 nan 8.270 nan 0.000 0.436 119 L N 0.417 121.676 121.223 0.059 0.000 2.079 119 L HA -0.146 4.196 4.340 0.003 0.000 0.210 119 L C 2.608 179.514 176.870 0.060 0.000 1.081 119 L CA 1.192 56.073 54.840 0.069 0.000 0.752 119 L CB -0.615 41.464 42.059 0.032 0.000 0.896 119 L HN 0.236 nan 8.230 nan 0.000 0.433 120 A N 0.066 122.896 122.820 0.018 0.000 2.067 120 A HA -0.156 4.166 4.320 0.003 0.000 0.219 120 A C 2.272 179.812 177.584 -0.075 0.000 1.158 120 A CA 1.079 53.104 52.037 -0.021 0.000 0.661 120 A CB -0.431 18.556 19.000 -0.021 0.000 0.801 120 A HN 0.347 nan 8.150 nan 0.000 0.452 121 R N -0.768 119.660 120.500 -0.120 0.000 2.307 121 R HA 0.070 4.412 4.340 0.003 0.000 0.199 121 R C -0.139 175.758 176.300 -0.671 0.000 1.000 121 R CA 0.549 56.433 56.100 -0.359 0.000 1.023 121 R CB -0.031 30.026 30.300 -0.404 0.000 0.908 121 R HN 0.633 nan 8.270 nan 0.000 0.473 122 H N -2.811 116.223 119.070 -0.060 0.000 2.907 122 H HA 0.230 4.788 4.556 0.003 0.000 0.361 122 H C 0.277 175.557 175.328 -0.080 0.000 1.194 122 H CA -0.791 55.214 56.048 -0.072 0.000 1.152 122 H CB 1.803 31.517 29.762 -0.081 0.000 1.867 122 H HN 0.039 nan 8.280 nan 0.000 0.561 123 G N 1.145 109.961 108.800 0.027 0.000 3.609 123 G HA2 0.314 4.276 3.960 0.003 0.000 0.280 123 G HA3 0.314 4.276 3.960 0.003 0.000 0.280 123 G C 0.016 174.854 174.900 -0.104 0.000 1.155 123 G CA -0.092 44.977 45.100 -0.050 0.000 0.876 123 G HN 0.208 nan 8.290 nan 0.000 0.535 124 L N 0.236 121.409 121.223 -0.083 0.000 2.325 124 L HA 0.442 4.784 4.340 0.003 0.000 0.278 124 L C 0.167 176.946 176.870 -0.151 0.000 1.023 124 L CA -0.800 53.947 54.840 -0.154 0.000 0.811 124 L CB 2.206 44.209 42.059 -0.093 0.000 1.249 124 L HN 0.110 nan 8.230 nan 0.000 0.431 125 Q N 1.906 121.542 119.800 -0.274 0.000 2.299 125 Q HA 0.341 4.683 4.340 0.003 0.000 0.246 125 Q C -1.183 174.851 176.000 0.057 0.000 0.935 125 Q CA -0.743 54.987 55.803 -0.120 0.000 0.887 125 Q CB 1.745 30.392 28.738 -0.152 0.000 1.223 125 Q HN 0.429 nan 8.270 nan 0.000 0.439 126 L N 4.405 125.697 121.223 0.116 0.000 2.307 126 L HA 0.435 4.777 4.340 0.003 0.000 0.282 126 L C -1.416 175.593 176.870 0.232 0.000 1.051 126 L CA -0.076 54.855 54.840 0.151 0.000 0.804 126 L CB 1.072 43.198 42.059 0.113 0.000 1.197 126 L HN 0.610 nan 8.230 nan 0.000 0.431 127 L N 5.642 126.999 121.223 0.224 0.000 2.341 127 L HA 0.606 4.948 4.340 0.003 0.000 0.278 127 L C -0.940 176.052 176.870 0.204 0.000 1.005 127 L CA -0.900 54.075 54.840 0.225 0.000 0.818 127 L CB 1.959 44.116 42.059 0.163 0.000 1.259 127 L HN 0.278 nan 8.230 nan 0.000 0.418 128 V N 2.429 122.526 119.914 0.305 0.000 2.384 128 V HA 0.321 4.443 4.120 0.003 0.000 0.287 128 V C -0.149 176.092 176.094 0.246 0.000 1.020 128 V CA -0.593 61.866 62.300 0.264 0.000 0.850 128 V CB 1.701 33.714 31.823 0.317 0.000 0.987 128 V HN 0.729 nan 8.190 nan 0.000 0.436 129 E N 4.627 124.853 120.200 0.042 0.000 2.191 129 E HA 0.306 4.658 4.350 0.003 0.000 0.278 129 E C -0.207 176.300 176.600 -0.156 0.000 0.972 129 E CA -0.805 55.539 56.400 -0.093 0.000 0.804 129 E CB 1.009 30.580 29.700 -0.216 0.000 1.110 129 E HN 0.837 nan 8.360 nan 0.000 0.394 130 N N 3.797 122.321 118.700 -0.293 0.000 2.468 130 N HA -0.035 4.707 4.740 0.003 0.000 0.265 130 N C -0.546 174.674 175.510 -0.483 0.000 1.199 130 N CA -0.059 52.702 53.050 -0.481 0.000 0.928 130 N CB 0.954 38.752 38.487 -1.148 0.000 1.059 130 N HN 0.483 nan 8.380 nan 0.000 0.467 131 D N 1.157 121.345 120.400 -0.354 0.000 2.589 131 D HA 0.092 4.734 4.640 0.003 0.000 0.268 131 D C 0.281 176.400 176.300 -0.302 0.000 1.182 131 D CA -0.306 53.504 54.000 -0.316 0.000 1.087 131 D CB 0.275 40.937 40.800 -0.231 0.000 1.186 131 D HN 0.533 nan 8.370 nan 0.000 0.620 132 Q N -1.013 118.619 119.800 -0.279 0.000 2.247 132 Q HA 0.187 4.529 4.340 0.003 0.000 0.204 132 Q C -0.043 175.917 176.000 -0.066 0.000 0.872 132 Q CA -0.069 55.605 55.803 -0.214 0.000 0.951 132 Q CB 0.475 28.886 28.738 -0.546 0.000 1.099 132 Q HN 0.639 nan 8.270 nan 0.000 0.501 133 T N -3.435 111.073 114.554 -0.077 0.000 2.944 133 T HA 0.288 4.640 4.350 0.003 0.000 0.284 133 T C -2.207 172.493 174.700 0.000 0.000 1.010 133 T CA -2.181 59.901 62.100 -0.030 0.000 1.025 133 T CB 1.588 70.426 68.868 -0.050 0.000 1.079 133 T HN -0.266 nan 8.240 nan 0.000 0.516 134 P HA -0.150 nan 4.420 nan 0.000 0.216 134 P C 1.889 179.198 177.300 0.015 0.000 1.150 134 P CA 1.031 64.149 63.100 0.029 0.000 0.837 134 P CB 0.035 31.751 31.700 0.027 0.000 0.786 135 Q N -0.742 119.055 119.800 -0.006 0.000 2.187 135 Q HA 0.013 4.355 4.340 0.003 0.000 0.199 135 Q C 1.772 177.753 176.000 -0.033 0.000 0.957 135 Q CA 2.266 58.057 55.803 -0.018 0.000 0.857 135 Q CB -1.264 27.460 28.738 -0.023 0.000 0.929 135 Q HN 0.231 nan 8.270 nan 0.000 0.453 136 G N -0.190 108.581 108.800 -0.047 0.000 3.228 136 G HA2 0.318 4.280 3.960 0.003 0.000 0.245 136 G HA3 0.318 4.280 3.960 0.003 0.000 0.245 136 G C 0.855 175.700 174.900 -0.091 0.000 1.051 136 G CA 0.264 45.316 45.100 -0.078 0.000 0.809 136 G HN 0.480 nan 8.290 nan 0.000 0.531 137 G N 0.059 108.826 108.800 -0.055 0.000 3.596 137 G HA2 0.322 4.284 3.960 0.003 0.000 0.274 137 G HA3 0.322 4.284 3.960 0.003 0.000 0.274 137 G C 0.449 175.412 174.900 0.105 0.000 1.007 137 G CA -0.496 44.550 45.100 -0.090 0.000 0.825 137 G HN 0.225 nan 8.290 nan 0.000 0.508 138 R N -0.168 120.438 120.500 0.177 0.000 2.589 138 R HA 0.503 4.845 4.340 0.003 0.000 0.293 138 R C 0.804 177.304 176.300 0.332 0.000 0.963 138 R CA -0.808 55.454 56.100 0.270 0.000 0.905 138 R CB 2.015 32.407 30.300 0.153 0.000 1.144 138 R HN -0.003 nan 8.270 nan 0.000 0.459 139 I N 1.316 122.077 120.570 0.319 0.000 2.163 139 I HA -0.336 3.836 4.170 0.003 0.000 0.243 139 I C 2.468 178.701 176.117 0.194 0.000 1.085 139 I CA 1.575 63.013 61.300 0.229 0.000 1.347 139 I CB -0.166 37.849 38.000 0.024 0.000 1.044 139 I HN 0.756 nan 8.210 nan 0.000 0.408 140 E N 0.620 120.902 120.200 0.137 0.000 2.038 140 E HA -0.263 4.089 4.350 0.003 0.000 0.195 140 E C 2.323 178.987 176.600 0.107 0.000 1.000 140 E CA 1.828 58.292 56.400 0.106 0.000 0.803 140 E CB -0.016 29.728 29.700 0.073 0.000 0.750 140 E HN 0.300 nan 8.360 nan 0.000 0.448 141 V N 0.607 120.579 119.914 0.097 0.000 2.667 141 V HA -0.154 3.968 4.120 0.003 0.000 0.252 141 V C 2.109 178.262 176.094 0.098 0.000 1.065 141 V CA 1.192 63.529 62.300 0.061 0.000 1.083 141 V CB -0.153 31.681 31.823 0.019 0.000 0.692 141 V HN 0.300 nan 8.190 nan 0.000 0.468 142 L N 0.418 121.750 121.223 0.181 0.000 2.109 142 L HA -0.092 4.250 4.340 0.003 0.000 0.207 142 L C 2.619 179.701 176.870 0.354 0.000 1.086 142 L CA 1.757 56.769 54.840 0.286 0.000 0.760 142 L CB -0.598 41.734 42.059 0.455 0.000 0.910 142 L HN 0.517 nan 8.230 nan 0.000 0.437 143 E N 0.953 121.328 120.200 0.293 0.000 2.110 143 E HA -0.296 4.056 4.350 0.003 0.000 0.193 143 E C 2.113 178.790 176.600 0.128 0.000 0.988 143 E CA 1.544 58.095 56.400 0.252 0.000 0.804 143 E CB -0.319 29.519 29.700 0.229 0.000 0.745 143 E HN 0.271 nan 8.360 nan 0.000 0.458 144 R N -0.981 119.575 120.500 0.093 0.000 2.081 144 R HA -0.136 4.206 4.340 0.003 0.000 0.235 144 R C 2.237 178.527 176.300 -0.017 0.000 1.131 144 R CA 1.615 57.733 56.100 0.030 0.000 0.960 144 R CB -0.599 29.712 30.300 0.018 0.000 0.856 144 R HN 0.353 nan 8.270 nan 0.000 0.436 145 F N 0.363 120.196 119.950 -0.195 0.000 2.113 145 F HA -0.117 4.412 4.527 0.003 0.000 0.297 145 F C 1.468 177.037 175.800 -0.385 0.000 1.103 145 F CA 1.417 59.215 58.000 -0.336 0.000 1.248 145 F CB -0.451 38.264 39.000 -0.474 0.000 0.999 145 F HN -0.047 nan 8.300 nan 0.000 0.475 146 F N 0.564 120.282 119.950 -0.386 0.000 2.186 146 F HA -0.034 4.495 4.527 0.004 0.000 0.299 146 F C 2.629 177.975 175.800 -0.756 0.000 1.090 146 F CA 1.383 58.926 58.000 -0.761 0.000 1.307 146 F CB -1.012 37.408 39.000 -0.966 0.000 1.019 146 F HN -0.167 nan 8.300 nan 0.000 0.489 147 R N 0.339 120.633 120.500 -0.344 0.000 2.094 147 R HA -0.189 4.153 4.340 0.003 0.000 0.239 147 R C 2.215 178.460 176.300 -0.093 0.000 1.137 147 R CA 1.752 57.799 56.100 -0.088 0.000 0.943 147 R CB -0.765 29.549 30.300 0.024 0.000 0.850 147 R HN 0.306 nan 8.270 nan 0.000 0.433 148 L N -0.343 120.787 121.223 -0.155 0.000 2.017 148 L HA -0.149 4.193 4.340 0.003 0.000 0.208 148 L C 2.714 179.484 176.870 -0.167 0.000 1.073 148 L CA 1.266 56.026 54.840 -0.134 0.000 0.745 148 L CB -0.690 41.287 42.059 -0.136 0.000 0.894 148 L HN 0.278 nan 8.230 nan 0.000 0.432 149 A N -0.290 122.327 122.820 -0.337 0.000 1.917 149 A HA -0.277 4.045 4.320 0.003 0.000 0.219 149 A C 2.322 179.836 177.584 -0.116 0.000 1.182 149 A CA 2.040 53.893 52.037 -0.307 0.000 0.633 149 A CB -0.572 18.068 19.000 -0.600 0.000 0.819 149 A HN 0.488 nan 8.150 nan 0.000 0.448 150 E N -0.388 119.772 120.200 -0.067 0.000 2.106 150 E HA -0.225 4.127 4.350 0.003 0.000 0.192 150 E C 2.273 178.896 176.600 0.039 0.000 0.984 150 E CA 1.114 57.542 56.400 0.047 0.000 0.806 150 E CB -0.156 29.644 29.700 0.167 0.000 0.750 150 E HN 0.625 nan 8.360 nan 0.000 0.458 151 R N 0.366 120.876 120.500 0.017 0.000 2.094 151 R HA -0.193 4.149 4.340 0.003 0.000 0.239 151 R C 1.880 178.189 176.300 0.014 0.000 1.137 151 R CA 2.022 58.133 56.100 0.019 0.000 0.943 151 R CB -0.050 30.254 30.300 0.007 0.000 0.850 151 R HN 0.031 nan 8.270 nan 0.000 0.433 152 Q N 0.526 120.327 119.800 0.001 0.000 2.415 152 Q HA 0.048 4.390 4.340 0.003 0.000 0.206 152 Q C -0.525 175.484 176.000 0.014 0.000 0.946 152 Q CA 0.478 56.286 55.803 0.008 0.000 0.951 152 Q CB 0.444 29.186 28.738 0.007 0.000 1.026 152 Q HN 0.351 nan 8.270 nan 0.000 0.510 153 Q N -0.337 119.475 119.800 0.019 0.000 2.460 153 Q HA -0.203 4.139 4.340 0.003 0.000 0.311 153 Q C -0.912 175.106 176.000 0.031 0.000 1.396 153 Q CA 0.074 55.895 55.803 0.031 0.000 0.838 153 Q CB -2.239 26.517 28.738 0.030 0.000 1.140 153 Q HN 0.377 nan 8.270 nan 0.000 0.415 154 L N 0.376 121.615 121.223 0.026 0.000 2.439 154 L HA 0.127 4.469 4.340 0.003 0.000 0.269 154 L C 1.028 177.931 176.870 0.055 0.000 1.179 154 L CA -0.224 54.638 54.840 0.036 0.000 0.828 154 L CB 0.342 42.419 42.059 0.030 0.000 1.106 154 L HN 0.131 nan 8.230 nan 0.000 0.467 155 D N 3.563 123.993 120.400 0.051 0.000 2.600 155 D HA 0.337 4.979 4.640 0.003 0.000 0.226 155 D C -0.991 175.364 176.300 0.091 0.000 1.119 155 D CA -0.146 53.888 54.000 0.057 0.000 1.051 155 D CB -0.396 40.419 40.800 0.024 0.000 1.106 155 D HN 0.270 nan 8.370 nan 0.000 0.491 156 L N -0.226 121.074 121.223 0.128 0.000 2.518 156 L HA 0.961 5.303 4.340 0.003 0.000 0.257 156 L C -1.456 175.559 176.870 0.241 0.000 0.980 156 L CA -1.142 53.813 54.840 0.192 0.000 0.837 156 L CB 1.470 43.651 42.059 0.203 0.000 1.410 156 L HN -0.025 nan 8.230 nan 0.000 0.410 160 F N 4.147 123.941 119.950 -0.261 0.000 2.375 160 F HA 0.409 4.938 4.527 0.003 0.000 0.362 160 F C 0.245 175.950 175.800 -0.157 0.000 1.129 160 F CA -0.481 57.416 58.000 -0.171 0.000 1.154 160 F CB 0.433 39.228 39.000 -0.341 0.000 1.205 160 F HN 0.449 nan 8.300 nan 0.000 0.513 161 D N 7.093 127.301 120.400 -0.319 0.000 2.347 161 D HA 0.127 4.768 4.640 0.003 0.000 0.235 161 D C 1.370 177.544 176.300 -0.210 0.000 1.149 161 D CA -0.044 53.816 54.000 -0.234 0.000 0.850 161 D CB 0.881 41.490 40.800 -0.318 0.000 1.061 161 D HN 0.662 nan 8.370 nan 0.000 0.487 162 I N 2.878 123.496 120.570 0.080 0.000 2.208 162 I HA -0.181 3.991 4.170 0.003 0.000 0.245 162 I C 2.295 178.598 176.117 0.311 0.000 1.097 162 I CA 1.291 62.770 61.300 0.299 0.000 1.363 162 I CB 0.038 38.083 38.000 0.074 0.000 1.051 162 I HN 0.483 nan 8.210 nan 0.000 0.413 163 G N 0.021 108.929 108.800 0.180 0.000 2.539 163 G HA2 -0.135 3.827 3.960 0.003 0.000 0.215 163 G HA3 -0.135 3.827 3.960 0.003 0.000 0.215 163 G C 1.368 176.471 174.900 0.338 0.000 1.141 163 G CA 0.100 45.379 45.100 0.298 0.000 0.806 163 G HN 0.238 nan 8.290 nan 0.000 0.533 164 N N 0.680 119.403 118.700 0.038 0.000 2.205 164 N HA -0.111 4.631 4.740 0.003 0.000 0.186 164 N C 1.729 177.287 175.510 0.080 0.000 1.015 164 N CA 0.771 53.798 53.050 -0.039 0.000 0.862 164 N CB -0.387 37.854 38.487 -0.411 0.000 0.986 164 N HN 0.622 nan 8.380 nan 0.000 0.429 165 W N 1.675 123.041 121.300 0.110 0.000 2.331 165 W HA -0.066 4.596 4.660 0.003 0.000 0.291 165 W C 2.124 178.727 176.519 0.141 0.000 1.214 165 W CA 0.123 57.515 57.345 0.079 0.000 1.228 165 W CB -0.094 29.377 29.460 0.019 0.000 1.135 165 W HN -0.004 nan 8.180 nan 0.000 0.537 166 R N -0.331 120.395 120.500 0.378 0.000 2.127 166 R HA -0.178 4.164 4.340 0.003 0.000 0.238 166 R C 1.866 178.213 176.300 0.078 0.000 1.134 166 R CA 1.267 57.459 56.100 0.153 0.000 0.975 166 R CB -1.224 29.056 30.300 -0.033 0.000 0.865 166 R HN 0.409 nan 8.270 nan 0.000 0.447 167 W N 0.718 122.047 121.300 0.049 0.000 2.465 167 W HA -0.072 4.590 4.660 0.003 0.000 0.268 167 W C 1.085 177.625 176.519 0.035 0.000 1.242 167 W CA 0.423 57.782 57.345 0.023 0.000 1.248 167 W CB 0.145 29.598 29.460 -0.012 0.000 1.118 167 W HN 0.132 nan 8.180 nan 0.000 0.587 168 Q N -0.059 119.897 119.800 0.260 0.000 2.198 168 Q HA 0.030 4.372 4.340 0.003 0.000 0.209 168 Q C -0.030 176.062 176.000 0.152 0.000 0.848 168 Q CA 0.296 56.211 55.803 0.187 0.000 0.974 168 Q CB 0.092 28.945 28.738 0.193 0.000 1.115 168 Q HN 0.360 nan 8.270 nan 0.000 0.494 169 E N 1.131 121.408 120.200 0.128 0.000 2.328 169 E HA -0.194 4.158 4.350 0.003 0.000 0.233 169 E C -0.513 176.152 176.600 0.109 0.000 1.219 169 E CA 0.388 56.841 56.400 0.089 0.000 0.717 169 E CB -0.512 29.217 29.700 0.048 0.000 1.210 169 E HN 0.277 nan 8.360 nan 0.000 0.381 170 Q N -0.490 119.416 119.800 0.177 0.000 2.282 170 Q HA 0.587 4.929 4.340 0.003 0.000 0.260 170 Q C -0.119 175.931 176.000 0.084 0.000 0.964 170 Q CA -0.240 55.650 55.803 0.144 0.000 0.880 170 Q CB 1.888 30.805 28.738 0.297 0.000 1.286 170 Q HN 0.301 nan 8.270 nan 0.000 0.445 171 A N 1.590 124.395 122.820 -0.024 0.000 2.404 171 A HA 0.458 4.780 4.320 0.003 0.000 0.273 171 A C 1.133 178.612 177.584 -0.175 0.000 1.144 171 A CA 0.361 52.376 52.037 -0.036 0.000 0.806 171 A CB 0.335 19.321 19.000 -0.024 0.000 1.080 171 A HN 0.875 nan 8.150 nan 0.000 0.509 172 A N 2.675 125.459 122.820 -0.059 0.000 1.908 172 A HA -0.204 4.118 4.320 0.003 0.000 0.218 172 A C 1.773 179.357 177.584 0.000 0.000 1.181 172 A CA 2.094 54.088 52.037 -0.071 0.000 0.627 172 A CB -0.530 18.688 19.000 0.362 0.000 0.818 172 A HN 0.907 nan 8.150 nan 0.000 0.445 173 D N -0.205 120.216 120.400 0.034 0.000 2.117 173 D HA -0.241 4.401 4.640 0.003 0.000 0.197 173 D C 1.743 177.938 176.300 -0.176 0.000 0.987 173 D CA 1.568 55.522 54.000 -0.077 0.000 0.829 173 D CB -0.805 40.011 40.800 0.027 0.000 0.961 173 D HN 0.682 nan 8.370 nan 0.000 0.460 174 E N 0.806 120.926 120.200 -0.133 0.000 2.072 174 E HA -0.130 4.222 4.350 0.003 0.000 0.191 174 E C 2.161 178.656 176.600 -0.174 0.000 0.985 174 E CA 1.043 57.361 56.400 -0.136 0.000 0.801 174 E CB -0.145 29.491 29.700 -0.106 0.000 0.750 174 E HN 0.298 nan 8.360 nan 0.000 0.452 175 A N 1.361 123.998 122.820 -0.306 0.000 1.908 175 A HA -0.171 4.151 4.320 0.003 0.000 0.218 175 A C 2.405 180.044 177.584 0.090 0.000 1.181 175 A CA 2.059 53.883 52.037 -0.354 0.000 0.627 175 A CB -0.845 17.370 19.000 -1.309 0.000 0.818 175 A HN 0.427 nan 8.150 nan 0.000 0.445 176 A N -0.757 122.102 122.820 0.065 0.000 1.877 176 A HA -0.022 4.300 4.320 0.003 0.000 0.216 176 A C 2.126 179.573 177.584 -0.228 0.000 1.186 176 A CA 1.714 53.669 52.037 -0.136 0.000 0.620 176 A CB -0.671 17.943 19.000 -0.644 0.000 0.822 176 A HN 0.575 nan 8.150 nan 0.000 0.443 177 L N -0.239 120.771 121.223 -0.354 0.000 2.012 177 L HA -0.166 4.176 4.340 0.003 0.000 0.210 177 L C 2.536 179.411 176.870 0.009 0.000 1.073 177 L CA 2.107 56.873 54.840 -0.123 0.000 0.748 177 L CB -0.465 41.534 42.059 -0.101 0.000 0.891 177 L HN 0.364 nan 8.230 nan 0.000 0.431 178 R N -1.539 118.975 120.500 0.024 0.000 2.127 178 R HA 0.087 4.429 4.340 0.003 0.000 0.217 178 R C 1.790 178.196 176.300 0.178 0.000 1.074 178 R CA 1.023 57.177 56.100 0.090 0.000 0.991 178 R CB -0.062 30.288 30.300 0.082 0.000 0.895 178 R HN 0.330 nan 8.270 nan 0.000 0.450 179 L N -1.006 120.356 121.223 0.231 0.000 2.693 179 L HA 0.272 4.614 4.340 0.003 0.000 0.235 179 L C 1.980 178.999 176.870 0.248 0.000 1.127 179 L CA -0.110 54.950 54.840 0.366 0.000 0.914 179 L CB 0.519 42.848 42.059 0.449 0.000 1.193 179 L HN 0.230 nan 8.230 nan 0.000 0.502 180 G N 1.506 110.423 108.800 0.196 0.000 2.432 180 G HA2 -0.257 3.705 3.960 0.003 0.000 0.219 180 G HA3 -0.257 3.705 3.960 0.003 0.000 0.219 180 G C 1.672 176.631 174.900 0.098 0.000 1.135 180 G CA 0.751 46.033 45.100 0.304 0.000 0.767 180 G HN 0.498 nan 8.290 nan 0.000 0.550 181 R N -0.861 119.548 120.500 -0.153 0.000 2.193 181 R HA -0.044 4.298 4.340 0.003 0.000 0.229 181 R C 1.454 177.556 176.300 -0.330 0.000 1.110 181 R CA 1.230 57.152 56.100 -0.295 0.000 0.988 181 R CB -0.522 29.512 30.300 -0.444 0.000 0.871 181 R HN 0.416 nan 8.270 nan 0.000 0.458 182 Y N 0.601 120.885 120.300 -0.026 0.000 2.466 182 Y HA 0.259 4.811 4.550 0.003 0.000 0.272 182 Y C 0.551 176.331 175.900 -0.201 0.000 1.169 182 Y CA -0.702 57.322 58.100 -0.128 0.000 1.285 182 Y CB 0.501 38.786 38.460 -0.291 0.000 1.078 182 Y HN -0.185 nan 8.280 nan 0.000 0.523 183 V N 0.797 120.670 119.914 -0.069 0.000 2.455 183 V HA 0.291 4.413 4.120 0.003 0.000 0.273 183 V C 1.164 177.196 176.094 -0.103 0.000 1.045 183 V CA 0.556 62.735 62.300 -0.201 0.000 0.976 183 V CB 0.855 32.312 31.823 -0.609 0.000 0.993 183 V HN 0.476 nan 8.190 nan 0.000 0.475 184 G N 3.683 112.456 108.800 -0.045 0.000 3.192 184 G HA2 0.197 4.159 3.960 0.003 0.000 0.239 184 G HA3 0.197 4.159 3.960 0.003 0.000 0.239 184 G C -0.319 174.614 174.900 0.054 0.000 1.084 184 G CA 0.170 45.284 45.100 0.023 0.000 0.784 184 G HN 0.534 nan 8.290 nan 0.000 0.540 185 Y N -0.109 120.090 120.300 -0.168 0.000 2.474 185 Y HA 0.505 5.057 4.550 0.003 0.000 0.326 185 Y C -1.701 174.107 175.900 -0.152 0.000 1.160 185 Y CA -1.633 56.366 58.100 -0.169 0.000 1.056 185 Y CB 1.592 39.934 38.460 -0.198 0.000 1.330 185 Y HN -0.083 nan 8.280 nan 0.000 0.447 186 V N 5.700 125.419 119.914 -0.324 0.000 2.487 186 V HA 0.385 4.507 4.120 0.003 0.000 0.298 186 V C -0.646 175.234 176.094 -0.357 0.000 1.028 186 V CA -0.693 61.445 62.300 -0.271 0.000 0.860 186 V CB 1.705 33.442 31.823 -0.143 0.000 0.991 186 V HN 0.812 nan 8.190 nan 0.000 0.427 187 H N 2.791 121.613 119.070 -0.414 0.000 2.556 187 H HA 0.362 4.920 4.556 0.004 0.000 0.310 187 H C -0.947 174.193 175.328 -0.314 0.000 1.057 187 H CA -0.568 55.239 56.048 -0.403 0.000 1.264 187 H CB 1.267 30.827 29.762 -0.336 0.000 1.404 187 H HN 0.666 nan 8.280 nan 0.000 0.462 188 C N 5.266 124.369 119.300 -0.328 0.000 2.295 188 C HA 0.410 4.872 4.460 0.003 0.000 0.331 188 C C -0.105 174.798 174.990 -0.144 0.000 1.280 188 C CA -0.630 58.083 59.018 -0.509 0.000 1.746 188 C CB -0.394 26.969 27.740 -0.627 0.000 2.328 188 C HN 0.817 nan 8.230 nan 0.000 0.521 189 K N 1.776 122.136 120.400 -0.067 0.000 2.562 189 K HA 0.774 5.096 4.320 0.003 0.000 0.267 189 K C -1.279 175.602 176.600 0.468 0.000 0.938 189 K CA -0.413 56.062 56.287 0.315 0.000 0.840 189 K CB 1.343 33.982 32.500 0.231 0.000 1.390 189 K HN 0.598 nan 8.250 nan 0.000 0.428 190 A N 1.679 124.778 122.820 0.464 0.000 2.279 190 A HA 0.726 5.048 4.320 0.003 0.000 0.303 190 A C -0.793 176.931 177.584 0.233 0.000 1.108 190 A CA -0.726 51.532 52.037 0.368 0.000 0.830 190 A CB 1.218 20.316 19.000 0.163 0.000 1.106 190 A HN 0.421 nan 8.150 nan 0.000 0.493 191 V N 1.773 121.790 119.914 0.172 0.000 2.623 191 V HA 0.501 4.623 4.120 0.003 0.000 0.304 191 V C -0.498 175.598 176.094 0.002 0.000 1.054 191 V CA -0.205 62.150 62.300 0.092 0.000 0.882 191 V CB 1.315 33.175 31.823 0.062 0.000 1.002 191 V HN 0.913 nan 8.190 nan 0.000 0.424 192 I N 1.109 121.663 120.570 -0.027 0.000 2.892 192 I HA 0.738 4.910 4.170 0.003 0.000 0.306 192 I C -0.298 175.764 176.117 -0.092 0.000 1.078 192 I CA -1.094 60.173 61.300 -0.054 0.000 1.032 192 I CB 1.968 39.949 38.000 -0.030 0.000 1.229 192 I HN 0.555 nan 8.210 nan 0.000 0.435 193 R N 3.248 123.692 120.500 -0.093 0.000 2.221 193 R HA 0.281 4.623 4.340 0.003 0.000 0.327 193 R C -0.227 176.039 176.300 -0.057 0.000 1.033 193 R CA -0.491 55.551 56.100 -0.096 0.000 0.887 193 R CB 0.540 30.782 30.300 -0.096 0.000 1.057 193 R HN 0.914 nan 8.270 nan 0.000 0.455 194 N N 3.093 121.767 118.700 -0.043 0.000 2.285 194 N HA -0.016 4.726 4.740 0.003 0.000 0.262 194 N C 0.405 175.902 175.510 -0.022 0.000 1.299 194 N CA -0.004 53.033 53.050 -0.023 0.000 0.930 194 N CB 0.438 38.921 38.487 -0.006 0.000 1.157 194 N HN 0.511 nan 8.380 nan 0.000 0.532 195 R N -1.265 119.227 120.500 -0.014 0.000 2.159 195 R HA -0.076 4.265 4.340 0.003 0.000 0.237 195 R C -0.001 176.292 176.300 -0.012 0.000 1.131 195 R CA 1.467 57.559 56.100 -0.012 0.000 0.982 195 R CB -0.234 30.061 30.300 -0.007 0.000 0.868 195 R HN 0.625 nan 8.270 nan 0.000 0.453 196 D N -1.009 119.386 120.400 -0.009 0.000 2.325 196 D HA 0.089 4.731 4.640 0.003 0.000 0.225 196 D C 0.921 177.213 176.300 -0.014 0.000 1.096 196 D CA 0.678 54.673 54.000 -0.008 0.000 0.844 196 D CB 0.861 41.660 40.800 -0.001 0.000 0.925 196 D HN 0.417 nan 8.370 nan 0.000 0.513 197 G N 1.801 110.586 108.800 -0.024 0.000 2.141 197 G HA2 -0.291 3.671 3.960 0.003 0.000 0.242 197 G HA3 -0.291 3.671 3.960 0.003 0.000 0.242 197 G C 0.394 175.264 174.900 -0.050 0.000 0.982 197 G CA 0.097 45.174 45.100 -0.037 0.000 0.662 197 G HN 0.366 nan 8.290 nan 0.000 0.527 198 K N 0.530 120.906 120.400 -0.039 0.000 2.156 198 K HA 0.647 4.969 4.320 0.003 0.000 0.271 198 K C 0.755 177.306 176.600 -0.081 0.000 0.995 198 K CA -0.933 55.331 56.287 -0.038 0.000 0.890 198 K CB 0.422 32.929 32.500 0.011 0.000 1.073 198 K HN 0.169 nan 8.250 nan 0.000 0.454 199 L N 4.006 125.125 121.223 -0.174 0.000 2.410 199 L HA 0.227 4.569 4.340 0.003 0.000 0.273 199 L C -0.508 176.336 176.870 -0.044 0.000 1.152 199 L CA -0.525 54.118 54.840 -0.329 0.000 0.855 199 L CB 1.022 42.460 42.059 -1.035 0.000 1.129 199 L HN 0.351 nan 8.230 nan 0.000 0.463 200 V N 2.369 122.283 119.914 0.001 0.000 2.686 200 V HA 0.500 4.622 4.120 0.003 0.000 0.306 200 V C 0.113 176.316 176.094 0.182 0.000 1.065 200 V CA -0.823 61.568 62.300 0.152 0.000 0.894 200 V CB 1.904 33.775 31.823 0.081 0.000 1.004 200 V HN 0.872 nan 8.190 nan 0.000 0.424 201 A N 4.196 127.179 122.820 0.271 0.000 2.440 201 A HA 0.760 5.082 4.320 0.003 0.000 0.251 201 A C -0.140 177.536 177.584 0.152 0.000 1.089 201 A CA -0.033 52.147 52.037 0.238 0.000 0.779 201 A CB 0.559 19.696 19.000 0.228 0.000 1.022 201 A HN 1.651 nan 8.150 nan 0.000 0.492 202 V N -0.436 119.555 119.914 0.129 0.000 3.159 202 V HA 0.765 4.887 4.120 0.003 0.000 0.308 202 V C -3.153 172.928 176.094 -0.022 0.000 1.190 202 V CA -2.700 59.639 62.300 0.065 0.000 1.037 202 V CB 1.615 33.455 31.823 0.029 0.000 1.060 202 V HN 0.630 nan 8.190 nan 0.000 0.437 203 P HA 0.333 nan 4.420 nan 0.000 0.272 203 P C -2.699 174.376 177.300 -0.375 0.000 1.223 203 P CA -0.920 61.884 63.100 -0.494 0.000 0.784 203 P CB -0.221 31.392 31.700 -0.145 0.000 0.923 204 P HA 0.063 nan 4.420 nan 0.000 0.274 204 P C -0.282 176.836 177.300 -0.305 0.000 1.231 204 P CA -0.069 62.775 63.100 -0.427 0.000 0.790 204 P CB 0.576 31.813 31.700 -0.770 0.000 0.951 205 S N 0.900 116.437 115.700 -0.271 0.000 2.686 205 S HA 0.443 4.915 4.470 0.003 0.000 0.270 205 S C 1.558 176.014 174.600 -0.239 0.000 1.194 205 S CA -0.060 58.020 58.200 -0.201 0.000 0.990 205 S CB 0.347 63.455 63.200 -0.153 0.000 1.029 205 S HN 0.500 nan 8.310 nan 0.000 0.560 206 A N 0.801 123.519 122.820 -0.170 0.000 1.933 206 A HA 0.140 4.462 4.320 0.003 0.000 0.218 206 A C 2.382 179.869 177.584 -0.161 0.000 1.175 206 A CA 1.849 53.794 52.037 -0.153 0.000 0.628 206 A CB -1.754 17.186 19.000 -0.101 0.000 0.814 206 A HN 1.322 nan 8.150 nan 0.000 0.444 207 A N 0.169 122.901 122.820 -0.147 0.000 1.908 207 A HA -0.212 4.110 4.320 0.003 0.000 0.218 207 A C 1.770 179.249 177.584 -0.176 0.000 1.181 207 A CA 1.895 53.854 52.037 -0.130 0.000 0.627 207 A CB -0.576 18.357 19.000 -0.111 0.000 0.818 207 A HN 0.491 nan 8.150 nan 0.000 0.445 208 D N 0.059 120.277 120.400 -0.303 0.000 2.117 208 D HA -0.110 4.532 4.640 0.003 0.000 0.197 208 D C 1.967 177.780 176.300 -0.813 0.000 0.987 208 D CA 1.071 54.765 54.000 -0.510 0.000 0.829 208 D CB -0.358 40.035 40.800 -0.678 0.000 0.961 208 D HN 0.465 nan 8.370 nan 0.000 0.460 209 L N 0.540 121.361 121.223 -0.670 0.000 2.046 209 L HA -0.183 4.159 4.340 0.003 0.000 0.208 209 L C 2.613 179.389 176.870 -0.156 0.000 1.077 209 L CA 1.113 55.670 54.840 -0.471 0.000 0.747 209 L CB -0.348 41.553 42.059 -0.263 0.000 0.896 209 L HN -0.002 nan 8.230 nan 0.000 0.432 210 Q N -1.207 118.528 119.800 -0.108 0.000 2.119 210 Q HA -0.249 4.093 4.340 0.003 0.000 0.201 210 Q C 2.114 178.150 176.000 0.060 0.000 0.972 210 Q CA 1.719 57.515 55.803 -0.013 0.000 0.847 210 Q CB -0.146 28.584 28.738 -0.013 0.000 0.903 210 Q HN 0.477 nan 8.270 nan 0.000 0.433 211 Y N -0.353 119.910 120.300 -0.062 0.000 2.200 211 Y HA -0.242 4.309 4.550 0.003 0.000 0.290 211 Y C 1.498 177.523 175.900 0.209 0.000 1.137 211 Y CA 1.321 59.445 58.100 0.040 0.000 1.163 211 Y CB -0.307 38.167 38.460 0.024 0.000 0.988 211 Y HN 0.153 nan 8.280 nan 0.000 0.518 212 W N 1.166 122.411 121.300 -0.093 0.000 2.342 212 W HA -0.219 4.443 4.660 0.003 0.000 0.297 212 W C 2.642 179.068 176.519 -0.156 0.000 1.213 212 W CA 1.507 58.763 57.345 -0.150 0.000 1.251 212 W CB -1.395 28.073 29.460 0.013 0.000 1.136 212 W HN 0.288 nan 8.180 nan 0.000 0.526 213 Q N 0.433 120.310 119.800 0.128 0.000 2.135 213 Q HA -0.196 4.146 4.340 0.003 0.000 0.204 213 Q C 2.277 178.238 176.000 -0.065 0.000 0.981 213 Q CA 1.950 57.768 55.803 0.026 0.000 0.856 213 Q CB -0.126 28.628 28.738 0.025 0.000 0.902 213 Q HN 0.245 nan 8.270 nan 0.000 0.425 214 R N -0.139 120.315 120.500 -0.078 0.000 2.075 214 R HA -0.067 4.275 4.340 0.003 0.000 0.232 214 R C 2.443 178.638 176.300 -0.174 0.000 1.126 214 R CA 1.141 57.173 56.100 -0.112 0.000 0.963 214 R CB -0.290 29.982 30.300 -0.048 0.000 0.858 214 R HN 0.316 nan 8.270 nan 0.000 0.435 215 L N 0.830 121.885 121.223 -0.279 0.000 2.079 215 L HA -0.192 4.150 4.340 0.003 0.000 0.210 215 L C 2.315 178.803 176.870 -0.637 0.000 1.081 215 L CA 1.215 55.819 54.840 -0.392 0.000 0.752 215 L CB -0.438 41.382 42.059 -0.399 0.000 0.896 215 L HN 0.209 nan 8.230 nan 0.000 0.433 216 L N -0.749 120.216 121.223 -0.431 0.000 2.265 216 L HA -0.201 4.141 4.340 0.003 0.000 0.215 216 L C 2.504 179.111 176.870 -0.437 0.000 1.117 216 L CA 0.819 55.408 54.840 -0.418 0.000 0.782 216 L CB -0.489 41.483 42.059 -0.146 0.000 0.914 216 L HN 0.374 nan 8.230 nan 0.000 0.441 217 Q N -0.697 118.869 119.800 -0.389 0.000 2.364 217 Q HA -0.208 4.134 4.340 0.003 0.000 0.209 217 Q C 1.516 177.192 176.000 -0.541 0.000 0.977 217 Q CA 1.197 56.759 55.803 -0.401 0.000 0.885 217 Q CB -0.113 28.386 28.738 -0.398 0.000 0.941 217 Q HN 0.650 nan 8.270 nan 0.000 0.464 218 H N -1.620 117.078 119.070 -0.620 0.000 2.551 218 H HA 0.074 4.632 4.556 0.003 0.000 0.266 218 H C -0.424 174.685 175.328 -0.364 0.000 0.964 218 H CA 0.129 55.848 56.048 -0.548 0.000 1.180 218 H CB 0.372 29.732 29.762 -0.670 0.000 1.408 218 H HN 0.011 nan 8.280 nan 0.000 0.563 219 F N 0.073 119.958 119.950 -0.108 0.000 2.523 219 F HA 0.419 4.948 4.527 0.003 0.000 0.329 219 F C -2.068 173.673 175.800 -0.099 0.000 1.061 219 F CA -4.283 53.645 58.000 -0.121 0.000 0.967 219 F CB 0.052 38.959 39.000 -0.155 0.000 1.218 219 F HN -0.247 nan 8.300 nan 0.000 0.480 220 P HA -0.023 nan 4.420 nan 0.000 0.264 220 P C -0.372 176.953 177.300 0.042 0.000 1.183 220 P CA -0.035 63.097 63.100 0.053 0.000 0.763 220 P CB 0.354 32.085 31.700 0.051 0.000 0.807 221 E N 2.139 122.347 120.200 0.014 0.000 2.465 221 E HA 0.169 4.521 4.350 0.003 0.000 0.260 221 E C 1.084 177.710 176.600 0.043 0.000 0.980 221 E CA 0.850 57.251 56.400 0.002 0.000 0.927 221 E CB -0.451 29.261 29.700 0.019 0.000 0.934 221 E HN 0.752 nan 8.360 nan 0.000 0.459 222 G N 2.770 111.575 108.800 0.009 0.000 2.159 222 G HA2 -0.284 3.678 3.960 0.003 0.000 0.256 222 G HA3 -0.284 3.678 3.960 0.003 0.000 0.256 222 G C 0.267 175.228 174.900 0.102 0.000 0.977 222 G CA 0.087 45.280 45.100 0.155 0.000 0.652 222 G HN 0.671 nan 8.290 nan 0.000 0.531 223 V N 1.115 121.062 119.914 0.054 0.000 2.788 223 V HA 0.506 4.628 4.120 0.003 0.000 0.307 223 V C 1.237 177.373 176.094 0.070 0.000 1.069 223 V CA 0.577 62.915 62.300 0.063 0.000 1.173 223 V CB 0.708 32.565 31.823 0.057 0.000 0.925 223 V HN 1.770 nan 8.190 nan 0.000 0.492 224 A N 7.971 130.842 122.820 0.084 0.000 2.511 224 A HA 0.462 4.784 4.320 0.003 0.000 0.242 224 A C 0.418 178.070 177.584 0.114 0.000 1.069 224 A CA -0.048 52.059 52.037 0.117 0.000 0.763 224 A CB 0.002 19.066 19.000 0.107 0.000 1.001 224 A HN 1.024 nan 8.150 nan 0.000 0.498 225 R N 1.680 122.216 120.500 0.059 0.000 2.599 225 R HA 0.742 5.083 4.340 0.003 0.000 0.295 225 R C -0.824 175.427 176.300 -0.081 0.000 0.963 225 R CA -0.174 55.895 56.100 -0.051 0.000 0.883 225 R CB 1.683 31.978 30.300 -0.008 0.000 1.171 225 R HN 0.760 nan 8.270 nan 0.000 0.450 226 A N 4.567 127.237 122.820 -0.250 0.000 2.337 226 A HA 0.528 4.850 4.320 0.003 0.000 0.329 226 A C -0.172 177.218 177.584 -0.325 0.000 1.146 226 A CA -1.059 50.811 52.037 -0.278 0.000 0.800 226 A CB 0.884 19.624 19.000 -0.433 0.000 1.220 226 A HN 0.792 nan 8.150 nan 0.000 0.472 227 I N 1.782 122.162 120.570 -0.316 0.000 2.379 227 I HA 0.172 4.344 4.170 0.003 0.000 0.290 227 I C 0.607 176.355 176.117 -0.616 0.000 1.063 227 I CA 0.487 61.490 61.300 -0.494 0.000 1.351 227 I CB 0.775 38.415 38.000 -0.600 0.000 1.410 227 I HN 0.764 nan 8.210 nan 0.000 0.505 228 E N 8.390 128.257 120.200 -0.555 0.000 3.935 228 E HA 0.191 4.543 4.350 0.003 0.000 0.226 228 E C -1.728 174.749 176.600 -0.205 0.000 1.220 228 E CA -0.404 55.714 56.400 -0.469 0.000 1.226 228 E CB 0.556 29.903 29.700 -0.587 0.000 1.237 228 E HN 0.565 nan 8.360 nan 0.000 0.417 229 Y N -2.362 117.835 120.300 -0.173 0.000 2.625 229 Y HA 0.654 5.205 4.550 0.003 0.000 0.338 229 Y C -3.042 172.770 175.900 -0.146 0.000 1.123 229 Y CA -3.445 54.600 58.100 -0.092 0.000 1.046 229 Y CB 0.030 38.500 38.460 0.016 0.000 1.299 229 Y HN -0.051 nan 8.280 nan 0.000 0.464 230 P HA 0.170 nan 4.420 nan 0.000 0.263 230 P C -0.932 176.361 177.300 -0.012 0.000 1.195 230 P CA 0.592 63.710 63.100 0.030 0.000 0.762 230 P CB 0.363 32.102 31.700 0.064 0.000 0.799 231 L N 4.793 125.912 121.223 -0.173 0.000 2.324 231 L HA 0.368 4.710 4.340 0.003 0.000 0.274 231 L C 0.297 177.174 176.870 0.012 0.000 1.012 231 L CA -0.120 54.614 54.840 -0.176 0.000 0.859 231 L CB 0.701 42.519 42.059 -0.401 0.000 1.224 231 L HN 0.274 nan 8.230 nan 0.000 0.429 232 Q N 2.496 122.321 119.800 0.040 0.000 2.305 232 Q HA 0.826 5.168 4.340 0.003 0.000 0.271 232 Q C -0.392 175.655 176.000 0.079 0.000 1.046 232 Q CA -0.832 55.018 55.803 0.079 0.000 0.798 232 Q CB 3.389 32.163 28.738 0.059 0.000 1.286 232 Q HN 0.716 nan 8.270 nan 0.000 0.435 233 G N 0.951 109.803 108.800 0.086 0.000 2.338 233 G HA2 0.081 4.043 3.960 0.003 0.000 0.295 233 G HA3 0.081 4.043 3.960 0.003 0.000 0.295 233 G C -0.842 174.097 174.900 0.066 0.000 1.461 233 G CA -0.619 44.526 45.100 0.076 0.000 0.817 233 G HN 0.476 nan 8.290 nan 0.000 0.556 234 D N -0.576 119.856 120.400 0.052 0.000 2.277 234 D HA 0.072 4.714 4.640 0.003 0.000 0.208 234 D C 0.095 176.414 176.300 0.033 0.000 0.962 234 D CA 1.040 55.063 54.000 0.037 0.000 0.865 234 D CB 0.598 41.415 40.800 0.030 0.000 0.939 234 D HN 0.329 nan 8.370 nan 0.000 0.510 235 D N 0.360 120.787 120.400 0.045 0.000 2.408 235 D HA 0.133 4.775 4.640 0.003 0.000 0.261 235 D C 1.057 177.393 176.300 0.061 0.000 1.190 235 D CA -0.312 53.711 54.000 0.039 0.000 0.910 235 D CB 0.608 41.432 40.800 0.039 0.000 1.097 235 D HN -0.068 nan 8.370 nan 0.000 0.522 236 L N 2.585 123.839 121.223 0.051 0.000 2.217 236 L HA -0.081 4.261 4.340 0.003 0.000 0.211 236 L C 2.137 179.067 176.870 0.100 0.000 1.107 236 L CA 0.422 55.319 54.840 0.095 0.000 0.783 236 L CB -0.139 41.948 42.059 0.048 0.000 0.919 236 L HN 0.380 nan 8.230 nan 0.000 0.442 237 L N -0.738 120.514 121.223 0.050 0.000 2.027 237 L HA -0.145 4.197 4.340 0.003 0.000 0.206 237 L C 2.509 179.430 176.870 0.084 0.000 1.074 237 L CA 1.869 56.743 54.840 0.057 0.000 0.745 237 L CB -0.515 41.557 42.059 0.023 0.000 0.898 237 L HN 0.040 nan 8.230 nan 0.000 0.433 238 S N -0.260 115.485 115.700 0.076 0.000 2.368 238 S HA -0.140 4.332 4.470 0.003 0.000 0.224 238 S C 1.837 176.511 174.600 0.123 0.000 1.029 238 S CA 1.420 59.670 58.200 0.083 0.000 0.988 238 S CB -0.648 62.590 63.200 0.063 0.000 0.838 238 S HN 0.475 nan 8.310 nan 0.000 0.462 239 L N 2.048 123.358 121.223 0.145 0.000 1.989 239 L HA -0.133 4.209 4.340 0.003 0.000 0.211 239 L C 2.202 179.237 176.870 0.274 0.000 1.071 239 L CA 1.847 56.818 54.840 0.218 0.000 0.749 239 L CB -0.887 41.279 42.059 0.178 0.000 0.890 239 L HN 0.164 nan 8.230 nan 0.000 0.431 240 S N -0.428 115.400 115.700 0.212 0.000 2.368 240 S HA -0.182 4.290 4.470 0.003 0.000 0.225 240 S C 2.088 176.802 174.600 0.191 0.000 1.030 240 S CA 1.100 59.423 58.200 0.205 0.000 0.999 240 S CB -0.498 62.844 63.200 0.238 0.000 0.844 240 S HN 0.412 nan 8.310 nan 0.000 0.459 241 R N 1.656 122.248 120.500 0.153 0.000 2.091 241 R HA -0.017 4.325 4.340 0.003 0.000 0.238 241 R C 2.219 178.590 176.300 0.119 0.000 1.136 241 R CA 1.356 57.527 56.100 0.119 0.000 0.959 241 R CB -0.309 30.044 30.300 0.088 0.000 0.856 241 R HN 0.387 nan 8.270 nan 0.000 0.437 242 R N -1.081 119.498 120.500 0.131 0.000 2.092 242 R HA -0.076 4.266 4.340 0.003 0.000 0.231 242 R C 2.347 178.671 176.300 0.040 0.000 1.119 242 R CA 1.217 57.361 56.100 0.073 0.000 0.970 242 R CB -0.391 29.943 30.300 0.056 0.000 0.864 242 R HN 0.475 nan 8.270 nan 0.000 0.440 243 H N 0.360 119.494 119.070 0.108 0.000 2.363 243 H HA -0.023 4.535 4.556 0.003 0.000 0.301 243 H C 2.269 177.677 175.328 0.132 0.000 1.074 243 H CA 1.328 57.465 56.048 0.147 0.000 1.354 243 H CB 0.046 29.916 29.762 0.180 0.000 1.397 243 H HN 0.145 nan 8.280 nan 0.000 0.516 244 I N 0.846 121.540 120.570 0.206 0.000 2.163 244 I HA -0.265 3.907 4.170 0.003 0.000 0.243 244 I C 2.896 179.085 176.117 0.119 0.000 1.085 244 I CA 1.032 62.417 61.300 0.141 0.000 1.347 244 I CB -0.301 37.766 38.000 0.112 0.000 1.044 244 I HN 0.161 nan 8.210 nan 0.000 0.408 245 A N 0.709 123.586 122.820 0.096 0.000 1.908 245 A HA -0.242 4.080 4.320 0.003 0.000 0.218 245 A C 2.535 180.162 177.584 0.073 0.000 1.181 245 A CA 2.131 54.211 52.037 0.072 0.000 0.627 245 A CB -0.980 18.050 19.000 0.050 0.000 0.818 245 A HN 0.459 nan 8.150 nan 0.000 0.445 246 A N -1.062 121.796 122.820 0.063 0.000 1.902 246 A HA -0.025 4.297 4.320 0.003 0.000 0.217 246 A C 2.104 179.757 177.584 0.116 0.000 1.181 246 A CA 1.781 53.851 52.037 0.055 0.000 0.623 246 A CB -0.507 18.493 19.000 0.000 0.000 0.818 246 A HN 0.462 nan 8.150 nan 0.000 0.443 247 L N -0.673 120.649 121.223 0.165 0.000 2.109 247 L HA 0.055 4.397 4.340 0.003 0.000 0.207 247 L C 2.811 179.785 176.870 0.173 0.000 1.086 247 L CA 1.731 56.694 54.840 0.206 0.000 0.760 247 L CB -0.729 41.465 42.059 0.224 0.000 0.910 247 L HN 0.358 nan 8.230 nan 0.000 0.437 248 A N -1.183 121.728 122.820 0.151 0.000 2.015 248 A HA -0.192 4.130 4.320 0.003 0.000 0.219 248 A C 2.435 180.139 177.584 0.199 0.000 1.163 248 A CA 1.339 53.474 52.037 0.164 0.000 0.646 248 A CB -0.500 18.567 19.000 0.111 0.000 0.806 248 A HN 0.371 nan 8.150 nan 0.000 0.448 249 R N -0.787 119.804 120.500 0.151 0.000 2.275 249 R HA 0.197 4.539 4.340 0.003 0.000 0.199 249 R C -0.346 176.047 176.300 0.154 0.000 0.989 249 R CA -0.126 56.053 56.100 0.131 0.000 1.016 249 R CB -0.186 30.162 30.300 0.079 0.000 0.918 249 R HN 0.437 nan 8.270 nan 0.000 0.473 250 L N 1.072 122.390 121.223 0.158 0.000 2.369 250 L HA 0.286 4.628 4.340 0.003 0.000 0.279 250 L C 0.615 177.518 176.870 0.054 0.000 1.108 250 L CA -0.053 54.851 54.840 0.105 0.000 0.852 250 L CB 1.070 43.197 42.059 0.114 0.000 1.169 250 L HN 0.243 nan 8.230 nan 0.000 0.452 251 G N 2.635 111.462 108.800 0.045 0.000 2.323 251 G HA2 0.175 4.137 3.960 0.003 0.000 0.291 251 G HA3 0.175 4.137 3.960 0.003 0.000 0.291 251 G C -1.632 173.292 174.900 0.040 0.000 1.278 251 G CA -0.642 44.468 45.100 0.017 0.000 0.860 251 G HN 0.276 nan 8.290 nan 0.000 0.504 252 Q N 0.000 119.827 119.800 0.044 0.000 2.315 252 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 252 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 252 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 252 Q HN 0.000 nan 8.270 nan 0.000 0.481