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 2x2e_1_A DATA FIRST_RESID 7 DATA SEQUENCE EDLIPLVNRL QDAFSAIGQN ADLDLPQIAV VGGQSAGKSS VLENFVGRDF DATA SEQUENCE LPRGSGIVTR RPLVLQLVNA TTEYAEFLHC KGKKFTDFEE VRLEIEAETD DATA SEQUENCE RVTGTNKGIS PVPINLRVYS PHVLNLTLVD LPGXTKVPVG DQPPDIEFQI DATA SEQUENCE RDXLXQFVTK ENCLILAVSP ANSDLANSDA LKVAKEVDPQ GQRTIGVITK DATA SEQUENCE LDLXDEGTDA RDVLENKLLP LRRGYIGVVN RSQKDIDGKK DITAALAAER DATA SEQUENCE KFFLSHPSYR HLADRXGTPY LQKVLNQQLT NHIRDTLPGL RNKLQSQLLS DATA SEQUENCE IEKEVEEYKN FRPDKHGTDS RVXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXD EXLRXYHALK EALSIIG 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.599 176.600 -0.001 0.000 1.382 7 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 7 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 8 D N 1.096 121.496 120.400 -0.001 0.000 2.704 8 D HA -0.204 4.435 4.640 -0.002 0.000 0.232 8 D C 0.756 177.057 176.300 0.001 0.000 1.183 8 D CA 1.114 55.115 54.000 0.002 0.000 0.647 8 D CB -0.598 40.206 40.800 0.007 0.000 1.013 8 D HN 0.514 nan 8.370 nan 0.000 0.415 9 L N -3.416 117.805 121.223 -0.003 0.000 2.567 9 L HA 0.071 4.410 4.340 -0.002 0.000 0.225 9 L C 2.143 179.009 176.870 -0.006 0.000 1.119 9 L CA -0.471 54.366 54.840 -0.005 0.000 0.871 9 L CB -0.071 41.982 42.059 -0.009 0.000 1.036 9 L HN -0.059 nan 8.230 nan 0.000 0.459 10 I N 1.900 122.465 120.570 -0.009 0.000 2.145 10 I HA -0.169 4.000 4.170 -0.002 0.000 0.244 10 I C 0.120 176.230 176.117 -0.012 0.000 1.075 10 I CA 1.758 63.048 61.300 -0.017 0.000 1.332 10 I CB -2.384 35.602 38.000 -0.024 0.000 1.033 10 I HN 0.293 nan 8.210 nan 0.000 0.410 11 P HA -0.119 nan 4.420 nan 0.000 0.217 11 P C 2.097 179.409 177.300 0.021 0.000 1.150 11 P CA 0.990 64.103 63.100 0.023 0.000 0.832 11 P CB 0.045 31.770 31.700 0.042 0.000 0.787 12 L N -1.117 120.114 121.223 0.014 0.000 2.093 12 L HA -0.083 4.256 4.340 -0.002 0.000 0.208 12 L C 2.293 179.168 176.870 0.009 0.000 1.085 12 L CA 1.704 56.552 54.840 0.013 0.000 0.755 12 L CB -1.565 40.498 42.059 0.006 0.000 0.904 12 L HN -0.069 nan 8.230 nan 0.000 0.435 13 V N -0.112 119.800 119.914 -0.003 0.000 2.453 13 V HA -0.213 3.906 4.120 -0.002 0.000 0.247 13 V C 2.159 178.249 176.094 -0.006 0.000 1.048 13 V CA 1.353 63.645 62.300 -0.013 0.000 1.049 13 V CB -0.659 31.149 31.823 -0.024 0.000 0.672 13 V HN 0.509 nan 8.190 nan 0.000 0.457 14 N N 0.008 118.705 118.700 -0.006 0.000 2.142 14 N HA -0.203 4.536 4.740 -0.002 0.000 0.186 14 N C 2.087 177.613 175.510 0.027 0.000 1.023 14 N CA 1.149 54.196 53.050 -0.005 0.000 0.852 14 N CB -0.148 38.322 38.487 -0.028 0.000 0.998 14 N HN 0.376 nan 8.380 nan 0.000 0.424 15 R N 0.984 121.508 120.500 0.040 0.000 2.092 15 R HA -0.085 4.254 4.340 -0.002 0.000 0.231 15 R C 2.211 178.565 176.300 0.089 0.000 1.119 15 R CA 0.802 56.941 56.100 0.064 0.000 0.970 15 R CB -0.207 30.130 30.300 0.061 0.000 0.864 15 R HN 0.147 nan 8.270 nan 0.000 0.440 16 L N 1.357 122.628 121.223 0.080 0.000 2.017 16 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 16 L C 2.442 179.412 176.870 0.166 0.000 1.073 16 L CA 1.969 56.883 54.840 0.123 0.000 0.745 16 L CB -0.722 41.363 42.059 0.044 0.000 0.894 16 L HN 0.288 nan 8.230 nan 0.000 0.432 17 Q N -0.859 118.988 119.800 0.078 0.000 2.096 17 Q HA -0.256 4.083 4.340 -0.002 0.000 0.204 17 Q C 1.784 177.870 176.000 0.143 0.000 0.982 17 Q CA 2.136 57.986 55.803 0.079 0.000 0.850 17 Q CB -0.094 28.663 28.738 0.031 0.000 0.901 17 Q HN 0.552 nan 8.270 nan 0.000 0.422 18 D N -0.021 120.448 120.400 0.116 0.000 2.123 18 D HA -0.148 4.491 4.640 -0.002 0.000 0.196 18 D C 1.695 178.074 176.300 0.132 0.000 0.992 18 D CA 1.403 55.471 54.000 0.112 0.000 0.833 18 D CB -0.309 40.544 40.800 0.087 0.000 0.954 18 D HN 0.427 nan 8.370 nan 0.000 0.455 19 A N -0.203 122.714 122.820 0.162 0.000 1.933 19 A HA -0.162 4.157 4.320 -0.002 0.000 0.218 19 A C 1.977 179.594 177.584 0.056 0.000 1.175 19 A CA 1.076 53.180 52.037 0.111 0.000 0.628 19 A CB -0.802 18.272 19.000 0.124 0.000 0.814 19 A HN 0.165 nan 8.150 nan 0.000 0.444 20 F N 0.190 120.152 119.950 0.019 0.000 2.270 20 F HA -0.022 4.505 4.527 -0.001 0.000 0.295 20 F C 2.774 178.584 175.800 0.015 0.000 1.087 20 F CA 1.281 59.287 58.000 0.011 0.000 1.365 20 F CB -0.533 38.468 39.000 0.002 0.000 1.056 20 F HN 0.107 nan 8.300 nan 0.000 0.506 21 S N 0.155 115.978 115.700 0.205 0.000 2.383 21 S HA -0.210 4.259 4.470 -0.002 0.000 0.229 21 S C 2.361 177.018 174.600 0.096 0.000 1.030 21 S CA 1.070 59.351 58.200 0.134 0.000 1.002 21 S CB -0.720 62.556 63.200 0.125 0.000 0.829 21 S HN 0.356 nan 8.310 nan 0.000 0.467 22 A N 1.565 124.433 122.820 0.080 0.000 2.024 22 A HA -0.036 4.283 4.320 -0.002 0.000 0.220 22 A C 1.782 179.384 177.584 0.030 0.000 1.164 22 A CA 1.360 53.431 52.037 0.057 0.000 0.643 22 A CB -0.696 18.330 19.000 0.044 0.000 0.806 22 A HN 0.714 nan 8.150 nan 0.000 0.451 23 I N -5.414 115.160 120.570 0.007 0.000 3.762 23 I HA 0.535 4.704 4.170 -0.002 0.000 0.333 23 I C 0.854 176.973 176.117 0.003 0.000 1.566 23 I CA 0.175 61.467 61.300 -0.014 0.000 1.129 23 I CB -0.273 37.688 38.000 -0.065 0.000 1.218 23 I HN 0.256 nan 8.210 nan 0.000 0.456 24 G N 2.161 110.981 108.800 0.033 0.000 2.341 24 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.292 24 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.292 24 G C 0.387 175.313 174.900 0.044 0.000 1.021 24 G CA 0.622 45.745 45.100 0.039 0.000 0.905 24 G HN 0.717 nan 8.290 nan 0.000 0.508 25 Q N -0.834 119.016 119.800 0.083 0.000 2.201 25 Q HA 0.169 4.508 4.340 -0.002 0.000 0.236 25 Q C 1.781 177.925 176.000 0.239 0.000 0.857 25 Q CA -0.382 55.505 55.803 0.139 0.000 1.025 25 Q CB -0.021 28.781 28.738 0.107 0.000 1.124 25 Q HN 0.613 nan 8.270 nan 0.000 0.473 26 N N 0.468 119.246 118.700 0.130 0.000 2.443 26 N HA -0.131 4.608 4.740 -0.002 0.000 0.184 26 N C 1.501 176.988 175.510 -0.037 0.000 1.037 26 N CA 0.818 53.896 53.050 0.047 0.000 0.896 26 N CB 0.225 38.708 38.487 -0.006 0.000 0.959 26 N HN 0.253 nan 8.380 nan 0.000 0.442 27 A N 1.360 124.164 122.820 -0.027 0.000 2.076 27 A HA -0.150 4.168 4.320 -0.002 0.000 0.220 27 A C 1.559 179.119 177.584 -0.039 0.000 1.160 27 A CA 1.315 53.318 52.037 -0.057 0.000 0.653 27 A CB -0.095 18.882 19.000 -0.038 0.000 0.801 27 A HN 0.102 nan 8.150 nan 0.000 0.455 28 D N -0.637 119.766 120.400 0.006 0.000 2.347 28 D HA 0.140 4.779 4.640 -0.002 0.000 0.215 28 D C 0.646 176.859 176.300 -0.145 0.000 0.976 28 D CA 0.471 54.467 54.000 -0.008 0.000 0.884 28 D CB 0.059 40.952 40.800 0.155 0.000 0.915 28 D HN 0.429 nan 8.370 nan 0.000 0.526 29 L N -0.196 120.897 121.223 -0.218 0.000 2.304 29 L HA 0.448 4.787 4.340 -0.002 0.000 0.268 29 L C -0.179 176.597 176.870 -0.156 0.000 1.010 29 L CA -0.794 53.886 54.840 -0.266 0.000 0.813 29 L CB 1.412 43.238 42.059 -0.388 0.000 1.315 29 L HN -0.321 nan 8.230 nan 0.000 0.445 30 D N 1.248 121.569 120.400 -0.131 0.000 2.823 30 D HA 0.349 4.988 4.640 -0.002 0.000 0.255 30 D C -1.139 175.124 176.300 -0.062 0.000 1.257 30 D CA -0.182 53.771 54.000 -0.078 0.000 0.803 30 D CB 0.361 41.128 40.800 -0.055 0.000 1.384 30 D HN 0.249 nan 8.370 nan 0.000 0.541 31 L N 1.853 123.038 121.223 -0.063 0.000 2.379 31 L HA 0.589 4.928 4.340 -0.002 0.000 0.269 31 L C -1.793 175.067 176.870 -0.016 0.000 1.084 31 L CA -1.898 52.914 54.840 -0.047 0.000 0.802 31 L CB 1.322 43.345 42.059 -0.061 0.000 1.175 31 L HN 0.154 nan 8.230 nan 0.000 0.448 32 P HA 0.105 nan 4.420 nan 0.000 0.271 32 P C -1.539 175.746 177.300 -0.025 0.000 1.226 32 P CA -0.077 63.026 63.100 0.005 0.000 0.765 32 P CB 0.975 32.691 31.700 0.026 0.000 0.835 33 Q N 2.150 121.924 119.800 -0.043 0.000 2.804 33 Q HA 0.607 4.946 4.340 -0.002 0.000 0.302 33 Q C -1.542 174.401 176.000 -0.096 0.000 0.885 33 Q CA -1.045 54.718 55.803 -0.067 0.000 0.759 33 Q CB 0.987 29.701 28.738 -0.040 0.000 1.465 33 Q HN 0.259 nan 8.270 nan 0.000 0.432 34 I N 1.044 121.535 120.570 -0.131 0.000 2.418 34 I HA 0.703 4.872 4.170 -0.002 0.000 0.287 34 I C -0.796 175.225 176.117 -0.159 0.000 1.008 34 I CA -0.837 60.374 61.300 -0.147 0.000 1.104 34 I CB 1.887 39.781 38.000 -0.176 0.000 1.264 34 I HN 0.754 nan 8.210 nan 0.000 0.438 35 A N 5.932 128.671 122.820 -0.134 0.000 2.317 35 A HA 0.684 5.003 4.320 -0.002 0.000 0.327 35 A C -0.783 176.719 177.584 -0.137 0.000 1.178 35 A CA -0.585 51.355 52.037 -0.163 0.000 0.817 35 A CB 1.727 20.648 19.000 -0.132 0.000 1.189 35 A HN 0.497 nan 8.150 nan 0.000 0.489 36 V N 4.188 124.012 119.914 -0.151 0.000 2.439 36 V HA 0.623 4.742 4.120 -0.002 0.000 0.282 36 V C -0.207 175.830 176.094 -0.096 0.000 1.039 36 V CA -0.020 62.215 62.300 -0.108 0.000 0.913 36 V CB 1.242 33.007 31.823 -0.097 0.000 0.983 36 V HN 1.233 nan 8.190 nan 0.000 0.460 37 V N 4.190 124.063 119.914 -0.067 0.000 2.823 37 V HA 1.143 5.262 4.120 -0.002 0.000 0.312 37 V C -0.051 176.021 176.094 -0.037 0.000 1.072 37 V CA 0.183 62.451 62.300 -0.053 0.000 0.937 37 V CB 1.211 33.009 31.823 -0.042 0.000 1.013 37 V HN 1.542 nan 8.190 nan 0.000 0.430 38 G N 1.155 109.936 108.800 -0.031 0.000 2.325 38 G HA2 0.595 4.554 3.960 -0.002 0.000 0.297 38 G HA3 0.595 4.554 3.960 -0.002 0.000 0.297 38 G C -0.236 174.654 174.900 -0.018 0.000 1.448 38 G CA -0.170 44.919 45.100 -0.018 0.000 0.838 38 G HN 1.447 nan 8.290 nan 0.000 0.579 39 G N -1.134 107.661 108.800 -0.009 0.000 2.667 39 G HA2 0.465 4.424 3.960 -0.002 0.000 0.250 39 G HA3 0.465 4.424 3.960 -0.002 0.000 0.250 39 G C 0.378 175.270 174.900 -0.014 0.000 1.212 39 G CA 0.183 45.278 45.100 -0.008 0.000 0.874 39 G HN 0.805 nan 8.290 nan 0.000 0.561 40 Q N -0.538 119.254 119.800 -0.012 0.000 2.315 40 Q HA 0.193 4.532 4.340 -0.002 0.000 0.289 40 Q C 0.672 176.663 176.000 -0.015 0.000 1.044 40 Q CA 0.867 56.660 55.803 -0.016 0.000 0.920 40 Q CB 0.087 28.818 28.738 -0.012 0.000 1.214 40 Q HN 0.599 nan 8.270 nan 0.000 0.392 41 S N 1.561 117.248 115.700 -0.021 0.000 3.521 41 S HA -0.287 4.182 4.470 -0.002 0.000 0.328 41 S C 0.593 175.182 174.600 -0.019 0.000 1.165 41 S CA 0.543 58.730 58.200 -0.021 0.000 0.941 41 S CB -1.475 61.715 63.200 -0.017 0.000 0.951 41 S HN 0.834 nan 8.310 nan 0.000 0.539 42 A N 0.327 123.136 122.820 -0.018 0.000 2.119 42 A HA 0.472 4.791 4.320 -0.002 0.000 0.217 42 A C 1.905 179.479 177.584 -0.017 0.000 1.153 42 A CA 1.206 53.235 52.037 -0.014 0.000 0.692 42 A CB -0.542 18.453 19.000 -0.009 0.000 0.799 42 A HN 2.120 nan 8.150 nan 0.000 0.458 43 G N -0.909 107.877 108.800 -0.024 0.000 2.141 43 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.164 43 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.164 43 G C 0.724 175.608 174.900 -0.026 0.000 1.009 43 G CA 0.471 45.555 45.100 -0.027 0.000 0.677 43 G HN 0.470 nan 8.290 nan 0.000 0.508 44 K N 0.514 120.895 120.400 -0.032 0.000 2.002 44 K HA -0.046 4.273 4.320 -0.002 0.000 0.209 44 K C 2.615 179.187 176.600 -0.046 0.000 1.048 44 K CA 1.743 58.008 56.287 -0.037 0.000 0.930 44 K CB -0.303 32.166 32.500 -0.051 0.000 0.714 44 K HN 0.288 nan 8.250 nan 0.000 0.438 45 S N 1.039 116.699 115.700 -0.067 0.000 2.368 45 S HA -0.125 4.344 4.470 -0.002 0.000 0.225 45 S C 2.156 176.708 174.600 -0.081 0.000 1.030 45 S CA 1.418 59.560 58.200 -0.097 0.000 0.999 45 S CB -0.219 62.910 63.200 -0.118 0.000 0.844 45 S HN 0.224 nan 8.310 nan 0.000 0.459 46 S N 1.109 116.776 115.700 -0.056 0.000 2.370 46 S HA -0.090 4.379 4.470 -0.002 0.000 0.226 46 S C 2.013 176.613 174.600 -0.000 0.000 1.033 46 S CA 1.140 59.318 58.200 -0.036 0.000 1.011 46 S CB -0.452 62.729 63.200 -0.033 0.000 0.852 46 S HN 0.326 nan 8.310 nan 0.000 0.457 47 V N 2.127 122.051 119.914 0.016 0.000 2.295 47 V HA -0.155 3.964 4.120 -0.002 0.000 0.246 47 V C 2.178 178.381 176.094 0.183 0.000 1.049 47 V CA 1.533 63.874 62.300 0.068 0.000 1.024 47 V CB -0.686 31.175 31.823 0.064 0.000 0.648 47 V HN 0.431 nan 8.190 nan 0.000 0.447 48 L N -0.265 121.041 121.223 0.137 0.000 2.017 48 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 48 L C 2.597 179.623 176.870 0.260 0.000 1.073 48 L CA 2.065 57.016 54.840 0.184 0.000 0.745 48 L CB -0.709 41.337 42.059 -0.023 0.000 0.894 48 L HN 0.436 nan 8.230 nan 0.000 0.432 49 E N 0.614 120.869 120.200 0.091 0.000 2.130 49 E HA -0.259 4.090 4.350 -0.002 0.000 0.196 49 E C 1.802 178.554 176.600 0.253 0.000 0.998 49 E CA 1.340 57.817 56.400 0.129 0.000 0.806 49 E CB 0.080 29.732 29.700 -0.079 0.000 0.738 49 E HN 0.431 nan 8.360 nan 0.000 0.459 50 N N -0.068 118.726 118.700 0.157 0.000 2.348 50 N HA -0.152 4.587 4.740 -0.002 0.000 0.185 50 N C 1.323 176.868 175.510 0.058 0.000 1.019 50 N CA 0.815 53.905 53.050 0.067 0.000 0.880 50 N CB -0.381 38.090 38.487 -0.026 0.000 0.965 50 N HN 0.245 nan 8.380 nan 0.000 0.437 51 F N 0.101 120.076 119.950 0.042 0.000 2.269 51 F HA -0.103 4.423 4.527 -0.001 0.000 0.301 51 F C 2.150 177.955 175.800 0.008 0.000 1.082 51 F CA 0.606 58.618 58.000 0.020 0.000 1.360 51 F CB 0.083 39.094 39.000 0.018 0.000 1.041 51 F HN -0.119 nan 8.300 nan 0.000 0.512 52 V N -1.334 118.707 119.914 0.212 0.000 2.825 52 V HA 0.200 4.319 4.120 -0.002 0.000 0.246 52 V C 1.941 178.006 176.094 -0.048 0.000 1.068 52 V CA 1.092 63.403 62.300 0.018 0.000 1.088 52 V CB -0.429 31.302 31.823 -0.152 0.000 0.733 52 V HN 0.459 nan 8.190 nan 0.000 0.468 53 G N 0.910 109.714 108.800 0.006 0.000 2.148 53 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.254 53 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.254 53 G C 0.226 175.074 174.900 -0.087 0.000 0.981 53 G CA 0.201 45.272 45.100 -0.049 0.000 0.670 53 G HN 0.421 nan 8.290 nan 0.000 0.528 54 R N 0.049 120.488 120.500 -0.102 0.000 2.795 54 R HA 0.445 4.784 4.340 -0.002 0.000 0.275 54 R C -1.409 174.961 176.300 0.116 0.000 0.981 54 R CA -0.960 55.055 56.100 -0.143 0.000 0.917 54 R CB 1.155 31.086 30.300 -0.614 0.000 1.202 54 R HN 0.106 nan 8.270 nan 0.000 0.469 55 D N 2.526 123.013 120.400 0.145 0.000 2.317 55 D HA 0.192 4.831 4.640 -0.002 0.000 0.252 55 D C 0.627 177.163 176.300 0.393 0.000 1.174 55 D CA 0.237 54.363 54.000 0.211 0.000 0.866 55 D CB 0.342 41.216 40.800 0.123 0.000 1.127 55 D HN 0.571 nan 8.370 nan 0.000 0.467 56 F N -0.217 119.798 119.950 0.108 0.000 3.043 56 F HA 0.260 4.787 4.527 -0.001 0.000 0.400 56 F C -0.805 175.060 175.800 0.108 0.000 1.022 56 F CA -0.546 57.556 58.000 0.170 0.000 1.005 56 F CB 0.201 39.390 39.000 0.315 0.000 1.338 56 F HN 0.058 nan 8.300 nan 0.000 0.543 57 L N 3.640 124.515 121.223 -0.581 0.000 2.295 57 L HA 0.569 4.908 4.340 -0.002 0.000 0.285 57 L C -2.457 174.288 176.870 -0.207 0.000 1.035 57 L CA -1.968 52.573 54.840 -0.497 0.000 0.806 57 L CB 1.382 43.033 42.059 -0.680 0.000 1.214 57 L HN -0.263 nan 8.230 nan 0.000 0.426 58 P HA 0.149 nan 4.420 nan 0.000 0.267 58 P C -1.006 176.246 177.300 -0.080 0.000 1.205 58 P CA 0.171 63.230 63.100 -0.067 0.000 0.765 58 P CB 0.520 32.193 31.700 -0.046 0.000 0.828 59 R N 1.954 122.419 120.500 -0.059 0.000 2.836 59 R HA 0.882 5.221 4.340 -0.002 0.000 0.269 59 R C -0.397 175.882 176.300 -0.035 0.000 1.010 59 R CA -1.034 55.033 56.100 -0.055 0.000 0.930 59 R CB 2.467 32.733 30.300 -0.058 0.000 1.218 59 R HN 0.677 nan 8.270 nan 0.000 0.473 60 G N 0.256 109.036 108.800 -0.033 0.000 2.345 60 G HA2 0.029 3.988 3.960 -0.002 0.000 0.310 60 G HA3 0.029 3.988 3.960 -0.002 0.000 0.310 60 G C -1.075 173.812 174.900 -0.022 0.000 1.476 60 G CA -0.979 44.107 45.100 -0.024 0.000 0.978 60 G HN 0.416 nan 8.290 nan 0.000 0.656 61 S N -0.462 115.228 115.700 -0.017 0.000 2.589 61 S HA 0.690 5.159 4.470 -0.002 0.000 0.265 61 S C 1.120 175.712 174.600 -0.013 0.000 1.342 61 S CA 1.460 59.651 58.200 -0.014 0.000 1.005 61 S CB 0.757 63.950 63.200 -0.011 0.000 0.909 61 S HN 2.545 nan 8.310 nan 0.000 0.555 62 G N 0.274 109.067 108.800 -0.011 0.000 2.782 62 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.228 62 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.228 62 G C -0.480 174.412 174.900 -0.014 0.000 1.372 62 G CA -0.338 44.756 45.100 -0.010 0.000 0.862 62 G HN 0.866 nan 8.290 nan 0.000 0.547 63 I N 0.695 121.257 120.570 -0.013 0.000 2.379 63 I HA 0.455 4.624 4.170 -0.002 0.000 0.290 63 I C 1.077 177.182 176.117 -0.020 0.000 1.063 63 I CA -0.473 60.817 61.300 -0.016 0.000 1.351 63 I CB 0.782 38.774 38.000 -0.013 0.000 1.410 63 I HN 0.428 nan 8.210 nan 0.000 0.505 64 V N 4.954 124.852 119.914 -0.026 0.000 2.950 64 V HA 0.064 4.183 4.120 -0.002 0.000 0.231 64 V C 0.829 176.902 176.094 -0.036 0.000 1.205 64 V CA 0.447 62.729 62.300 -0.030 0.000 1.239 64 V CB 0.232 32.035 31.823 -0.034 0.000 1.050 64 V HN 0.716 nan 8.190 nan 0.000 0.498 65 T N 2.149 116.676 114.554 -0.045 0.000 2.834 65 T HA 0.265 4.614 4.350 -0.002 0.000 0.298 65 T C 0.785 175.460 174.700 -0.042 0.000 0.966 65 T CA 0.288 62.358 62.100 -0.051 0.000 1.141 65 T CB 0.563 69.391 68.868 -0.066 0.000 0.905 65 T HN 0.298 nan 8.240 nan 0.000 0.535 66 R N 1.732 122.209 120.500 -0.037 0.000 2.541 66 R HA 0.242 4.581 4.340 -0.002 0.000 0.332 66 R C 0.369 176.655 176.300 -0.024 0.000 0.951 66 R CA -0.214 55.869 56.100 -0.028 0.000 1.136 66 R CB 0.958 31.244 30.300 -0.023 0.000 1.449 66 R HN 0.411 nan 8.270 nan 0.000 0.531 67 R N 0.549 121.032 120.500 -0.028 0.000 2.740 67 R HA 0.374 4.713 4.340 -0.002 0.000 0.273 67 R C -2.931 173.351 176.300 -0.030 0.000 0.998 67 R CA -2.045 54.045 56.100 -0.016 0.000 0.900 67 R CB 2.162 32.453 30.300 -0.015 0.000 1.223 67 R HN -0.184 nan 8.270 nan 0.000 0.466 68 P HA 0.072 nan 4.420 nan 0.000 0.271 68 P C -1.253 176.010 177.300 -0.061 0.000 1.218 68 P CA -0.341 62.704 63.100 -0.092 0.000 0.780 68 P CB 0.574 32.261 31.700 -0.022 0.000 0.901 69 L N 4.420 125.576 121.223 -0.111 0.000 2.342 69 L HA 0.352 4.691 4.340 -0.002 0.000 0.276 69 L C -1.089 175.736 176.870 -0.076 0.000 0.997 69 L CA -0.520 54.294 54.840 -0.043 0.000 0.838 69 L CB 1.408 43.449 42.059 -0.030 0.000 1.224 69 L HN 0.010 nan 8.230 nan 0.000 0.416 70 V N 6.359 126.265 119.914 -0.013 0.000 2.353 70 V HA 0.267 4.386 4.120 -0.002 0.000 0.264 70 V C -0.162 175.918 176.094 -0.024 0.000 1.049 70 V CA -0.358 61.931 62.300 -0.020 0.000 0.896 70 V CB 1.003 32.862 31.823 0.061 0.000 1.025 70 V HN 0.593 nan 8.190 nan 0.000 0.475 71 L N 6.318 127.505 121.223 -0.061 0.000 2.277 71 L HA 0.476 4.815 4.340 -0.002 0.000 0.284 71 L C 0.066 176.869 176.870 -0.111 0.000 1.028 71 L CA 0.180 54.981 54.840 -0.066 0.000 0.835 71 L CB 1.300 43.346 42.059 -0.020 0.000 1.215 71 L HN 0.645 nan 8.230 nan 0.000 0.425 72 Q N 5.878 125.597 119.800 -0.135 0.000 2.322 72 Q HA 0.457 4.796 4.340 -0.002 0.000 0.256 72 Q C -1.113 174.752 176.000 -0.226 0.000 0.960 72 Q CA -0.179 55.524 55.803 -0.167 0.000 0.934 72 Q CB 1.412 30.050 28.738 -0.166 0.000 1.200 72 Q HN 0.619 nan 8.270 nan 0.000 0.435 73 L N 3.207 124.314 121.223 -0.193 0.000 2.275 73 L HA 0.534 4.873 4.340 -0.002 0.000 0.288 73 L C -0.534 176.218 176.870 -0.195 0.000 1.046 73 L CA -0.908 53.816 54.840 -0.194 0.000 0.805 73 L CB 1.087 43.076 42.059 -0.117 0.000 1.193 73 L HN 0.310 nan 8.230 nan 0.000 0.426 74 V N 2.573 122.330 119.914 -0.261 0.000 2.531 74 V HA 0.218 4.337 4.120 -0.002 0.000 0.301 74 V C -0.097 175.955 176.094 -0.070 0.000 1.034 74 V CA -0.820 61.368 62.300 -0.188 0.000 0.865 74 V CB 1.985 33.617 31.823 -0.319 0.000 0.995 74 V HN 0.728 nan 8.190 nan 0.000 0.424 75 N N 3.071 121.762 118.700 -0.016 0.000 2.475 75 N HA 0.574 5.313 4.740 -0.002 0.000 0.267 75 N C -0.323 175.219 175.510 0.053 0.000 1.169 75 N CA 0.443 53.498 53.050 0.007 0.000 0.947 75 N CB 0.874 39.364 38.487 0.004 0.000 1.061 75 N HN 1.017 nan 8.380 nan 0.000 0.466 76 A N 2.119 124.971 122.820 0.054 0.000 2.593 76 A HA 0.428 4.747 4.320 -0.002 0.000 0.290 76 A C 0.791 178.386 177.584 0.019 0.000 1.126 76 A CA -0.648 51.432 52.037 0.072 0.000 0.695 76 A CB 0.775 19.869 19.000 0.158 0.000 1.290 76 A HN 0.595 nan 8.150 nan 0.000 0.414 77 T N 0.154 114.718 114.554 0.016 0.000 2.867 77 T HA 0.055 4.404 4.350 -0.002 0.000 0.268 77 T C 0.958 175.661 174.700 0.005 0.000 1.057 77 T CA 2.184 64.281 62.100 -0.003 0.000 1.136 77 T CB -0.139 68.729 68.868 -0.001 0.000 0.874 77 T HN 0.802 nan 8.240 nan 0.000 0.466 78 T N 0.666 115.253 114.554 0.054 0.000 2.942 78 T HA 0.450 4.799 4.350 -0.002 0.000 0.289 78 T C -1.524 173.283 174.700 0.179 0.000 1.044 78 T CA -0.881 61.279 62.100 0.100 0.000 1.023 78 T CB 1.972 70.903 68.868 0.106 0.000 1.123 78 T HN 0.153 nan 8.240 nan 0.000 0.512 79 E N 1.658 121.988 120.200 0.215 0.000 2.151 79 E HA 0.593 4.942 4.350 -0.002 0.000 0.275 79 E C -1.497 175.356 176.600 0.422 0.000 0.936 79 E CA -0.640 55.921 56.400 0.268 0.000 0.777 79 E CB 0.757 30.595 29.700 0.229 0.000 1.108 79 E HN 0.622 nan 8.360 nan 0.000 0.401 80 Y N 1.069 121.496 120.300 0.211 0.000 2.814 80 Y HA 0.717 5.265 4.550 -0.004 0.000 0.348 80 Y C -1.933 174.009 175.900 0.070 0.000 1.245 80 Y CA -1.158 56.988 58.100 0.077 0.000 1.086 80 Y CB 0.512 38.998 38.460 0.043 0.000 1.373 80 Y HN 0.451 nan 8.280 nan 0.000 0.451 81 A N 0.735 123.575 122.820 0.032 0.000 2.498 81 A HA 0.833 5.152 4.320 -0.002 0.000 0.298 81 A C -1.663 175.969 177.584 0.080 0.000 1.075 81 A CA -0.881 51.072 52.037 -0.142 0.000 0.714 81 A CB 2.076 20.830 19.000 -0.411 0.000 1.299 81 A HN 0.733 nan 8.150 nan 0.000 0.407 82 E N 0.286 120.447 120.200 -0.065 0.000 2.292 82 E HA 0.514 4.863 4.350 -0.002 0.000 0.272 82 E C -1.836 174.682 176.600 -0.137 0.000 0.881 82 E CA -0.276 56.168 56.400 0.074 0.000 0.754 82 E CB 2.233 32.042 29.700 0.183 0.000 1.201 82 E HN 0.482 nan 8.360 nan 0.000 0.425 83 F N 1.838 121.806 119.950 0.030 0.000 2.421 83 F HA 0.182 4.706 4.527 -0.004 0.000 0.337 83 F C 1.139 176.905 175.800 -0.058 0.000 1.105 83 F CA -0.720 57.239 58.000 -0.069 0.000 1.049 83 F CB 1.101 39.921 39.000 -0.300 0.000 1.139 83 F HN 0.444 nan 8.300 nan 0.000 0.479 84 L N 3.232 124.577 121.223 0.204 0.000 2.131 84 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 84 L C 2.621 179.581 176.870 0.151 0.000 1.092 84 L CA 1.937 56.872 54.840 0.158 0.000 0.759 84 L CB -0.935 41.223 42.059 0.165 0.000 0.903 84 L HN 0.736 nan 8.230 nan 0.000 0.435 85 H N -3.167 116.009 119.070 0.175 0.000 2.548 85 H HA 0.082 4.637 4.556 -0.001 0.000 0.268 85 H C 0.249 175.643 175.328 0.111 0.000 0.975 85 H CA 0.459 56.572 56.048 0.109 0.000 1.195 85 H CB -0.774 29.022 29.762 0.057 0.000 1.397 85 H HN 0.339 nan 8.280 nan 0.000 0.572 86 C N 3.941 123.065 119.300 -0.294 0.000 2.494 86 C HA 0.254 4.713 4.460 -0.002 0.000 0.424 86 C C 0.238 175.249 174.990 0.035 0.000 1.188 86 C CA -0.965 57.989 59.018 -0.107 0.000 1.620 86 C CB -1.336 26.394 27.740 -0.018 0.000 1.706 86 C HN 0.353 nan 8.230 nan 0.000 0.543 87 K N 0.997 121.421 120.400 0.040 0.000 2.511 87 K HA 0.226 4.545 4.320 -0.002 0.000 0.277 87 K C 1.376 178.000 176.600 0.041 0.000 1.025 87 K CA 1.255 57.572 56.287 0.050 0.000 1.112 87 K CB 0.021 32.547 32.500 0.045 0.000 0.859 87 K HN 0.870 nan 8.250 nan 0.000 0.485 88 G N 1.807 110.635 108.800 0.046 0.000 2.166 88 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.260 88 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.260 88 G C -0.017 174.888 174.900 0.008 0.000 0.986 88 G CA 0.654 45.770 45.100 0.026 0.000 0.683 88 G HN 0.477 nan 8.290 nan 0.000 0.527 89 K N 0.405 120.821 120.400 0.027 0.000 2.123 89 K HA 0.725 5.044 4.320 -0.002 0.000 0.259 89 K C 0.154 176.771 176.600 0.028 0.000 0.960 89 K CA -0.493 55.774 56.287 -0.033 0.000 0.872 89 K CB 0.786 33.248 32.500 -0.064 0.000 1.079 89 K HN 0.186 nan 8.250 nan 0.000 0.440 90 K N 2.483 122.837 120.400 -0.077 0.000 2.378 90 K HA 0.436 4.755 4.320 -0.002 0.000 0.252 90 K C -1.183 175.362 176.600 -0.091 0.000 0.931 90 K CA -0.697 55.621 56.287 0.052 0.000 0.794 90 K CB 1.432 33.904 32.500 -0.047 0.000 1.181 90 K HN 0.299 nan 8.250 nan 0.000 0.425 91 F N 0.606 120.573 119.950 0.028 0.000 2.482 91 F HA 0.221 4.746 4.527 -0.003 0.000 0.331 91 F C 1.288 177.006 175.800 -0.137 0.000 1.115 91 F CA -0.555 57.410 58.000 -0.060 0.000 0.955 91 F CB 2.117 41.053 39.000 -0.107 0.000 1.136 91 F HN 0.627 nan 8.300 nan 0.000 0.452 92 T N -3.143 111.433 114.554 0.038 0.000 3.003 92 T HA 0.105 4.454 4.350 -0.002 0.000 0.261 92 T C -0.136 174.578 174.700 0.023 0.000 1.003 92 T CA -0.158 61.950 62.100 0.013 0.000 0.917 92 T CB 0.006 68.924 68.868 0.083 0.000 1.084 92 T HN 0.369 nan 8.240 nan 0.000 0.522 93 D N 0.635 121.060 120.400 0.042 0.000 2.396 93 D HA 0.311 4.950 4.640 -0.002 0.000 0.225 93 D C 0.078 176.435 176.300 0.096 0.000 1.121 93 D CA -1.149 52.929 54.000 0.130 0.000 0.853 93 D CB 0.424 41.308 40.800 0.141 0.000 1.043 93 D HN 0.129 nan 8.370 nan 0.000 0.500 94 F N 1.892 121.932 119.950 0.151 0.000 2.365 94 F HA -0.084 4.442 4.527 -0.001 0.000 0.300 94 F C 2.248 178.153 175.800 0.176 0.000 1.090 94 F CA 0.508 58.598 58.000 0.149 0.000 1.408 94 F CB 0.145 39.212 39.000 0.110 0.000 1.060 94 F HN 0.391 nan 8.300 nan 0.000 0.534 95 E N 0.670 121.039 120.200 0.282 0.000 2.204 95 E HA -0.165 4.184 4.350 -0.002 0.000 0.194 95 E C 1.868 178.578 176.600 0.182 0.000 0.989 95 E CA 1.211 57.736 56.400 0.208 0.000 0.824 95 E CB -0.227 29.570 29.700 0.161 0.000 0.756 95 E HN 0.201 nan 8.360 nan 0.000 0.477 96 E N -0.142 120.179 120.200 0.202 0.000 2.152 96 E HA -0.071 4.278 4.350 -0.002 0.000 0.192 96 E C 2.108 178.815 176.600 0.178 0.000 0.983 96 E CA 0.851 57.401 56.400 0.250 0.000 0.818 96 E CB -0.031 29.895 29.700 0.376 0.000 0.758 96 E HN 0.220 nan 8.360 nan 0.000 0.467 97 V N 1.196 121.158 119.914 0.080 0.000 2.358 97 V HA -0.218 3.901 4.120 -0.002 0.000 0.246 97 V C 2.601 178.794 176.094 0.164 0.000 1.047 97 V CA 1.725 64.009 62.300 -0.028 0.000 1.035 97 V CB -0.469 31.323 31.823 -0.052 0.000 0.658 97 V HN 0.178 nan 8.190 nan 0.000 0.452 98 R N -0.208 120.410 120.500 0.198 0.000 2.083 98 R HA -0.158 4.181 4.340 -0.002 0.000 0.237 98 R C 2.308 178.660 176.300 0.086 0.000 1.137 98 R CA 1.737 57.926 56.100 0.147 0.000 0.951 98 R CB -0.341 30.041 30.300 0.136 0.000 0.851 98 R HN 0.438 nan 8.270 nan 0.000 0.434 99 L N 0.365 121.639 121.223 0.085 0.000 2.083 99 L HA -0.174 4.165 4.340 -0.002 0.000 0.209 99 L C 2.516 179.396 176.870 0.018 0.000 1.083 99 L CA 1.334 56.208 54.840 0.057 0.000 0.752 99 L CB -0.386 41.721 42.059 0.080 0.000 0.899 99 L HN 0.243 nan 8.230 nan 0.000 0.433 100 E N 0.850 121.043 120.200 -0.012 0.000 2.072 100 E HA -0.181 4.168 4.350 -0.002 0.000 0.191 100 E C 2.065 178.542 176.600 -0.204 0.000 0.985 100 E CA 1.336 57.641 56.400 -0.159 0.000 0.801 100 E CB -0.173 29.262 29.700 -0.442 0.000 0.750 100 E HN 0.404 nan 8.360 nan 0.000 0.452 101 I N 0.684 121.210 120.570 -0.073 0.000 2.179 101 I HA -0.256 3.913 4.170 -0.002 0.000 0.242 101 I C 2.596 178.686 176.117 -0.046 0.000 1.088 101 I CA 1.707 62.998 61.300 -0.015 0.000 1.357 101 I CB -0.365 37.693 38.000 0.096 0.000 1.051 101 I HN 0.280 nan 8.210 nan 0.000 0.409 102 E N 1.308 121.492 120.200 -0.026 0.000 2.058 102 E HA -0.271 4.078 4.350 -0.002 0.000 0.194 102 E C 2.245 178.821 176.600 -0.041 0.000 0.997 102 E CA 1.521 57.905 56.400 -0.027 0.000 0.801 102 E CB -0.062 29.633 29.700 -0.008 0.000 0.746 102 E HN 0.482 nan 8.360 nan 0.000 0.450 103 A N 0.955 123.746 122.820 -0.047 0.000 1.873 103 A HA -0.213 4.105 4.320 -0.002 0.000 0.215 103 A C 2.078 179.610 177.584 -0.087 0.000 1.186 103 A CA 1.777 53.783 52.037 -0.051 0.000 0.616 103 A CB -0.631 18.349 19.000 -0.033 0.000 0.823 103 A HN 0.348 nan 8.150 nan 0.000 0.442 104 E N -0.246 119.867 120.200 -0.144 0.000 2.204 104 E HA -0.099 4.250 4.350 -0.002 0.000 0.195 104 E C 1.870 178.376 176.600 -0.158 0.000 0.990 104 E CA 1.859 58.123 56.400 -0.226 0.000 0.821 104 E CB -0.527 28.913 29.700 -0.433 0.000 0.750 104 E HN 0.510 nan 8.360 nan 0.000 0.477 105 T N 0.605 115.096 114.554 -0.106 0.000 2.770 105 T HA -0.082 4.267 4.350 -0.002 0.000 0.263 105 T C 1.023 175.689 174.700 -0.056 0.000 1.039 105 T CA 1.219 63.277 62.100 -0.071 0.000 1.142 105 T CB -0.311 68.527 68.868 -0.050 0.000 0.868 105 T HN 0.193 nan 8.240 nan 0.000 0.435 106 D N 0.926 121.297 120.400 -0.049 0.000 2.144 106 D HA -0.069 4.570 4.640 -0.002 0.000 0.199 106 D C 2.155 178.432 176.300 -0.038 0.000 0.984 106 D CA 0.742 54.721 54.000 -0.036 0.000 0.834 106 D CB -0.297 40.487 40.800 -0.027 0.000 0.955 106 D HN 0.283 nan 8.370 nan 0.000 0.465 107 R N 0.504 120.972 120.500 -0.052 0.000 2.105 107 R HA -0.113 4.226 4.340 -0.002 0.000 0.239 107 R C 1.692 177.966 176.300 -0.044 0.000 1.135 107 R CA 1.116 57.186 56.100 -0.050 0.000 0.967 107 R CB 0.081 30.339 30.300 -0.071 0.000 0.861 107 R HN 0.080 nan 8.270 nan 0.000 0.442 108 V N -0.812 119.072 119.914 -0.050 0.000 2.949 108 V HA -0.048 4.071 4.120 -0.002 0.000 0.245 108 V C 1.942 178.021 176.094 -0.024 0.000 1.086 108 V CA 1.602 63.880 62.300 -0.037 0.000 1.097 108 V CB 0.743 32.539 31.823 -0.045 0.000 0.762 108 V HN 0.588 nan 8.190 nan 0.000 0.470 109 T N -2.774 111.765 114.554 -0.025 0.000 3.022 109 T HA 0.494 4.843 4.350 -0.002 0.000 0.250 109 T C 1.099 175.791 174.700 -0.013 0.000 1.060 109 T CA 0.652 62.742 62.100 -0.016 0.000 1.013 109 T CB 0.668 69.525 68.868 -0.017 0.000 0.982 109 T HN 1.009 nan 8.240 nan 0.000 0.508 110 G N 1.534 110.324 108.800 -0.016 0.000 2.741 110 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.222 110 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.222 110 G C 0.322 175.215 174.900 -0.012 0.000 1.364 110 G CA 0.201 45.293 45.100 -0.012 0.000 0.866 110 G HN 1.104 nan 8.290 nan 0.000 0.555 111 T N -2.633 111.916 114.554 -0.008 0.000 3.266 111 T HA 0.355 4.704 4.350 -0.002 0.000 0.278 111 T C 0.779 175.476 174.700 -0.005 0.000 1.010 111 T CA 0.653 62.749 62.100 -0.008 0.000 0.909 111 T CB -0.169 68.695 68.868 -0.006 0.000 1.122 111 T HN 1.245 nan 8.240 nan 0.000 0.536 112 N N 1.590 120.287 118.700 -0.004 0.000 2.401 112 N HA 0.185 4.924 4.740 -0.002 0.000 0.264 112 N C 0.217 175.726 175.510 -0.002 0.000 1.238 112 N CA -0.679 52.370 53.050 -0.002 0.000 0.889 112 N CB 0.228 38.715 38.487 -0.001 0.000 1.196 112 N HN 0.135 nan 8.380 nan 0.000 0.511 113 K N -2.090 118.307 120.400 -0.004 0.000 3.548 113 K HA -0.103 4.216 4.320 -0.002 0.000 0.296 113 K C 0.633 177.232 176.600 -0.002 0.000 1.324 113 K CA 1.066 57.351 56.287 -0.003 0.000 0.976 113 K CB -2.148 30.351 32.500 -0.001 0.000 1.294 113 K HN 0.513 nan 8.250 nan 0.000 0.464 114 G N 1.179 109.978 108.800 -0.002 0.000 2.572 114 G HA2 0.527 4.486 3.960 -0.002 0.000 0.261 114 G HA3 0.527 4.486 3.960 -0.002 0.000 0.261 114 G C 0.451 175.350 174.900 -0.003 0.000 1.197 114 G CA -0.217 44.884 45.100 0.001 0.000 0.870 114 G HN 0.235 nan 8.290 nan 0.000 0.548 115 I N -2.023 118.547 120.570 0.001 0.000 3.237 115 I HA 0.876 5.045 4.170 -0.002 0.000 0.308 115 I C -0.030 176.088 176.117 0.002 0.000 1.093 115 I CA -1.446 59.853 61.300 -0.003 0.000 1.001 115 I CB 2.164 40.161 38.000 -0.003 0.000 1.245 115 I HN 0.543 nan 8.210 nan 0.000 0.485 116 S N 0.569 116.270 115.700 0.002 0.000 2.543 116 S HA 0.617 5.086 4.470 -0.002 0.000 0.273 116 S C -2.532 172.079 174.600 0.019 0.000 1.152 116 S CA -0.850 57.355 58.200 0.008 0.000 0.910 116 S CB 1.995 65.196 63.200 0.002 0.000 1.105 116 S HN 0.662 nan 8.310 nan 0.000 0.465 117 P HA 0.142 nan 4.420 nan 0.000 0.249 117 P C 0.065 177.407 177.300 0.070 0.000 1.229 117 P CA 0.118 63.251 63.100 0.055 0.000 0.788 117 P CB -0.111 31.613 31.700 0.039 0.000 1.072 118 V N 3.195 123.136 119.914 0.044 0.000 2.479 118 V HA 0.107 4.226 4.120 -0.002 0.000 0.281 118 V C -2.030 174.101 176.094 0.062 0.000 1.031 118 V CA -1.221 61.106 62.300 0.046 0.000 1.038 118 V CB -0.085 31.750 31.823 0.020 0.000 0.981 118 V HN 0.070 nan 8.190 nan 0.000 0.478 119 P HA 0.329 nan 4.420 nan 0.000 0.274 119 P C -0.423 176.930 177.300 0.088 0.000 1.231 119 P CA -0.254 62.914 63.100 0.114 0.000 0.790 119 P CB 0.693 32.501 31.700 0.179 0.000 0.951 120 I N 2.560 123.184 120.570 0.090 0.000 2.359 120 I HA 0.245 4.414 4.170 -0.002 0.000 0.294 120 I C 0.251 176.479 176.117 0.185 0.000 0.987 120 I CA -0.472 60.910 61.300 0.136 0.000 1.225 120 I CB 0.898 38.974 38.000 0.127 0.000 1.366 120 I HN 0.184 nan 8.210 nan 0.000 0.466 121 N N 7.087 125.937 118.700 0.250 0.000 2.444 121 N HA 0.470 5.209 4.740 -0.002 0.000 0.262 121 N C -1.270 174.343 175.510 0.171 0.000 0.974 121 N CA -0.493 52.664 53.050 0.178 0.000 0.933 121 N CB 2.531 41.109 38.487 0.153 0.000 1.137 121 N HN 0.278 nan 8.380 nan 0.000 0.498 122 L N 2.008 123.241 121.223 0.018 0.000 2.408 122 L HA 0.534 4.873 4.340 -0.002 0.000 0.268 122 L C -0.665 176.071 176.870 -0.223 0.000 0.986 122 L CA -0.625 54.086 54.840 -0.216 0.000 0.820 122 L CB 1.771 43.682 42.059 -0.248 0.000 1.303 122 L HN 0.476 nan 8.230 nan 0.000 0.411 123 R N 3.553 123.867 120.500 -0.310 0.000 2.534 123 R HA 0.845 5.184 4.340 -0.002 0.000 0.301 123 R C -1.976 174.066 176.300 -0.429 0.000 0.961 123 R CA -0.613 55.280 56.100 -0.346 0.000 0.871 123 R CB 1.931 32.022 30.300 -0.349 0.000 1.170 123 R HN 0.540 nan 8.270 nan 0.000 0.446 124 V N 5.274 124.920 119.914 -0.446 0.000 2.483 124 V HA 0.379 4.498 4.120 -0.002 0.000 0.297 124 V C -1.168 174.664 176.094 -0.437 0.000 1.027 124 V CA -0.719 61.358 62.300 -0.372 0.000 0.855 124 V CB 1.430 33.089 31.823 -0.274 0.000 0.995 124 V HN 0.676 nan 8.190 nan 0.000 0.424 125 Y N 2.666 122.741 120.300 -0.374 0.000 2.323 125 Y HA 0.691 5.239 4.550 -0.003 0.000 0.331 125 Y C 0.647 176.439 175.900 -0.179 0.000 1.092 125 Y CA 0.062 57.964 58.100 -0.331 0.000 1.150 125 Y CB 1.957 40.069 38.460 -0.580 0.000 1.200 125 Y HN 0.636 nan 8.280 nan 0.000 0.472 126 S N 3.319 119.031 115.700 0.020 0.000 2.556 126 S HA 0.276 4.745 4.470 -0.002 0.000 0.280 126 S C -2.578 171.963 174.600 -0.099 0.000 1.141 126 S CA -1.205 56.977 58.200 -0.031 0.000 0.883 126 S CB 1.563 64.736 63.200 -0.045 0.000 1.103 126 S HN 0.349 nan 8.310 nan 0.000 0.453 127 P HA 0.031 nan 4.420 nan 0.000 0.233 127 P C 0.491 177.609 177.300 -0.304 0.000 1.167 127 P CA 0.833 63.758 63.100 -0.292 0.000 0.770 127 P CB -0.163 31.299 31.700 -0.396 0.000 0.837 128 H N -0.569 118.496 119.070 -0.009 0.000 2.551 128 H HA 0.161 4.717 4.556 -0.001 0.000 0.271 128 H C 1.075 176.393 175.328 -0.016 0.000 0.984 128 H CA 0.018 56.054 56.048 -0.020 0.000 1.164 128 H CB 0.114 29.853 29.762 -0.039 0.000 1.437 128 H HN 0.089 nan 8.280 nan 0.000 0.550 129 V N -1.015 118.933 119.914 0.057 0.000 2.850 129 V HA 0.428 4.547 4.120 -0.002 0.000 0.315 129 V C 0.396 176.516 176.094 0.043 0.000 1.064 129 V CA -1.126 61.208 62.300 0.056 0.000 0.979 129 V CB 1.961 33.798 31.823 0.022 0.000 1.039 129 V HN -0.060 nan 8.190 nan 0.000 0.452 130 L N 1.737 123.004 121.223 0.073 0.000 2.468 130 L HA 0.415 4.754 4.340 -0.002 0.000 0.254 130 L C 0.197 177.077 176.870 0.017 0.000 1.171 130 L CA -0.261 54.612 54.840 0.056 0.000 0.809 130 L CB 0.370 42.491 42.059 0.104 0.000 1.155 130 L HN 0.754 nan 8.230 nan 0.000 0.473 131 N N 1.969 120.669 118.700 0.001 0.000 2.500 131 N HA 0.557 5.295 4.740 -0.002 0.000 0.236 131 N C -1.436 174.053 175.510 -0.035 0.000 1.022 131 N CA -0.344 52.691 53.050 -0.026 0.000 0.935 131 N CB 0.595 39.071 38.487 -0.018 0.000 1.147 131 N HN 0.284 nan 8.380 nan 0.000 0.512 132 L N -1.417 119.767 121.223 -0.064 0.000 3.020 132 L HA 0.628 4.967 4.340 -0.002 0.000 0.273 132 L C -0.889 175.905 176.870 -0.127 0.000 1.018 132 L CA -0.870 53.919 54.840 -0.085 0.000 0.950 132 L CB 1.105 43.116 42.059 -0.080 0.000 1.510 132 L HN 0.038 nan 8.230 nan 0.000 0.404 133 T N 1.751 116.226 114.554 -0.130 0.000 2.807 133 T HA 0.844 5.193 4.350 -0.002 0.000 0.279 133 T C -0.460 174.131 174.700 -0.181 0.000 0.993 133 T CA -0.358 61.658 62.100 -0.140 0.000 0.970 133 T CB 1.099 69.912 68.868 -0.092 0.000 0.950 133 T HN 0.568 nan 8.240 nan 0.000 0.441 134 L N 2.351 123.446 121.223 -0.214 0.000 2.333 134 L HA 0.818 5.157 4.340 -0.002 0.000 0.269 134 L C -0.752 175.996 176.870 -0.203 0.000 1.010 134 L CA -1.306 53.380 54.840 -0.256 0.000 0.818 134 L CB 1.986 43.828 42.059 -0.360 0.000 1.306 134 L HN 0.304 nan 8.230 nan 0.000 0.430 135 V N 0.480 120.254 119.914 -0.234 0.000 2.409 135 V HA 0.253 4.372 4.120 -0.002 0.000 0.290 135 V C -0.772 175.143 176.094 -0.298 0.000 1.017 135 V CA -0.570 61.549 62.300 -0.302 0.000 0.841 135 V CB 1.599 33.135 31.823 -0.478 0.000 1.003 135 V HN 0.625 nan 8.190 nan 0.000 0.426 136 D N 4.057 124.311 120.400 -0.243 0.000 2.255 136 D HA 0.682 5.321 4.640 -0.002 0.000 0.249 136 D C -0.702 175.460 176.300 -0.231 0.000 1.078 136 D CA 0.193 54.073 54.000 -0.200 0.000 0.896 136 D CB 1.273 41.982 40.800 -0.152 0.000 1.194 136 D HN 0.406 nan 8.370 nan 0.000 0.429 137 L N 3.131 124.240 121.223 -0.190 0.000 2.424 137 L HA 0.444 4.783 4.340 -0.002 0.000 0.258 137 L C -2.333 174.473 176.870 -0.106 0.000 0.995 137 L CA -2.066 52.672 54.840 -0.170 0.000 0.821 137 L CB 2.481 44.421 42.059 -0.198 0.000 1.383 137 L HN 0.265 nan 8.230 nan 0.000 0.410 138 P HA 0.119 nan 4.420 nan 0.000 0.269 138 P C -0.149 177.120 177.300 -0.051 0.000 1.209 138 P CA -0.086 62.980 63.100 -0.056 0.000 0.776 138 P CB 0.686 32.362 31.700 -0.041 0.000 0.876 142 K N -0.309 120.101 120.400 0.016 0.000 2.474 142 K HA 0.404 4.722 4.320 -0.002 0.000 0.202 142 K C 0.519 177.132 176.600 0.022 0.000 1.248 142 K CA 0.938 57.237 56.287 0.021 0.000 0.946 142 K CB 1.082 33.593 32.500 0.018 0.000 1.102 142 K HN 0.903 nan 8.250 nan 0.000 0.541 143 V N 1.019 120.943 119.914 0.017 0.000 2.686 143 V HA 0.566 4.685 4.120 -0.002 0.000 0.306 143 V C -2.758 173.345 176.094 0.015 0.000 1.065 143 V CA -2.253 60.057 62.300 0.017 0.000 0.894 143 V CB 2.188 34.019 31.823 0.013 0.000 1.004 143 V HN -0.082 nan 8.190 nan 0.000 0.424 144 P HA 0.464 nan 4.420 nan 0.000 0.271 144 P C -0.708 176.598 177.300 0.011 0.000 1.233 144 P CA -0.039 63.070 63.100 0.015 0.000 0.789 144 P CB 2.004 33.715 31.700 0.018 0.000 0.951 145 V N -0.755 119.164 119.914 0.009 0.000 3.216 145 V HA 0.593 4.712 4.120 -0.002 0.000 0.302 145 V C 0.533 176.630 176.094 0.005 0.000 1.286 145 V CA 0.543 62.847 62.300 0.006 0.000 1.048 145 V CB 1.225 33.050 31.823 0.005 0.000 1.081 145 V HN 1.052 nan 8.190 nan 0.000 0.442 146 G N 3.947 112.750 108.800 0.004 0.000 2.622 146 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.307 146 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.307 146 G C 0.102 175.005 174.900 0.004 0.000 1.226 146 G CA 0.862 45.964 45.100 0.003 0.000 0.997 146 G HN 0.939 nan 8.290 nan 0.000 0.551 147 D N 2.081 122.484 120.400 0.004 0.000 2.587 147 D HA 0.297 4.936 4.640 -0.002 0.000 0.233 147 D C 0.958 177.263 176.300 0.008 0.000 1.213 147 D CA 0.203 54.206 54.000 0.005 0.000 0.827 147 D CB 0.175 40.978 40.800 0.004 0.000 1.006 147 D HN 0.486 nan 8.370 nan 0.000 0.490 148 Q N 1.495 121.300 119.800 0.009 0.000 2.299 148 Q HA 0.281 4.620 4.340 -0.002 0.000 0.246 148 Q C -2.044 173.966 176.000 0.017 0.000 0.935 148 Q CA -1.558 54.252 55.803 0.013 0.000 0.887 148 Q CB 0.995 29.741 28.738 0.013 0.000 1.223 148 Q HN 0.102 nan 8.270 nan 0.000 0.439 149 P HA 0.083 nan 4.420 nan 0.000 0.274 149 P C -2.326 174.991 177.300 0.029 0.000 1.231 149 P CA -1.472 61.643 63.100 0.025 0.000 0.790 149 P CB 0.471 32.191 31.700 0.032 0.000 0.951 150 P HA -0.182 nan 4.420 nan 0.000 0.217 150 P C 0.725 178.046 177.300 0.036 0.000 1.148 150 P CA 1.694 64.807 63.100 0.022 0.000 0.834 150 P CB -0.166 31.541 31.700 0.012 0.000 0.783 151 D N -1.418 119.012 120.400 0.050 0.000 2.395 151 D HA -0.001 4.638 4.640 -0.002 0.000 0.226 151 D C 1.446 177.826 176.300 0.133 0.000 1.146 151 D CA -0.462 53.592 54.000 0.091 0.000 0.830 151 D CB -0.912 39.936 40.800 0.080 0.000 0.958 151 D HN 0.049 nan 8.370 nan 0.000 0.501 152 I N 1.283 121.903 120.570 0.084 0.000 2.248 152 I HA -0.279 3.889 4.170 -0.002 0.000 0.248 152 I C 2.106 178.262 176.117 0.066 0.000 1.107 152 I CA 1.531 62.871 61.300 0.067 0.000 1.373 152 I CB -0.165 37.858 38.000 0.039 0.000 1.055 152 I HN 0.156 nan 8.210 nan 0.000 0.418 153 E N -0.324 119.923 120.200 0.078 0.000 2.038 153 E HA -0.324 4.025 4.350 -0.002 0.000 0.195 153 E C 2.302 178.950 176.600 0.079 0.000 1.000 153 E CA 1.777 58.218 56.400 0.067 0.000 0.803 153 E CB -0.495 29.250 29.700 0.075 0.000 0.750 153 E HN 0.528 nan 8.360 nan 0.000 0.448 154 F N 1.509 121.463 119.950 0.006 0.000 2.134 154 F HA -0.175 4.351 4.527 -0.002 0.000 0.299 154 F C 2.346 178.152 175.800 0.010 0.000 1.097 154 F CA 1.766 59.770 58.000 0.008 0.000 1.264 154 F CB -0.159 38.845 39.000 0.006 0.000 1.001 154 F HN 0.056 nan 8.300 nan 0.000 0.479 155 Q N 0.278 120.094 119.800 0.026 0.000 2.084 155 Q HA -0.200 4.139 4.340 -0.002 0.000 0.202 155 Q C 2.367 178.288 176.000 -0.132 0.000 0.978 155 Q CA 2.192 57.959 55.803 -0.060 0.000 0.844 155 Q CB -0.266 28.506 28.738 0.057 0.000 0.898 155 Q HN 0.521 nan 8.270 nan 0.000 0.426 156 I N 0.052 120.573 120.570 -0.081 0.000 2.252 156 I HA -0.276 3.893 4.170 -0.002 0.000 0.245 156 I C 2.637 178.690 176.117 -0.106 0.000 1.102 156 I CA 1.015 62.273 61.300 -0.069 0.000 1.385 156 I CB -0.232 37.746 38.000 -0.036 0.000 1.064 156 I HN 0.142 nan 8.210 nan 0.000 0.414 157 R N 0.984 121.394 120.500 -0.151 0.000 2.075 157 R HA -0.160 4.179 4.340 -0.002 0.000 0.232 157 R C 1.007 177.170 176.300 -0.227 0.000 1.126 157 R CA 1.223 57.228 56.100 -0.158 0.000 0.963 157 R CB -0.193 30.024 30.300 -0.138 0.000 0.858 157 R HN 0.283 nan 8.270 nan 0.000 0.435 163 F N 1.555 121.475 119.950 -0.051 0.000 2.220 163 F HA -0.027 4.499 4.527 -0.003 0.000 0.290 163 F C 2.360 178.127 175.800 -0.056 0.000 1.080 163 F CA 1.484 59.453 58.000 -0.052 0.000 1.318 163 F CB -0.098 38.868 39.000 -0.057 0.000 1.063 163 F HN 0.009 nan 8.300 nan 0.000 0.498 164 V N -2.201 117.796 119.914 0.139 0.000 3.217 164 V HA -0.103 4.016 4.120 -0.002 0.000 0.264 164 V C 1.868 177.968 176.094 0.011 0.000 1.135 164 V CA 1.726 64.056 62.300 0.049 0.000 1.142 164 V CB -1.739 30.098 31.823 0.022 0.000 0.754 164 V HN 0.470 nan 8.190 nan 0.000 0.484 165 T N -2.058 112.497 114.554 0.001 0.000 3.055 165 T HA 0.067 4.416 4.350 -0.002 0.000 0.265 165 T C 0.874 175.565 174.700 -0.015 0.000 1.111 165 T CA 0.281 62.374 62.100 -0.012 0.000 1.118 165 T CB -0.430 68.425 68.868 -0.022 0.000 0.909 165 T HN 0.574 nan 8.240 nan 0.000 0.501 166 K N 1.811 122.200 120.400 -0.018 0.000 2.350 166 K HA 0.133 4.452 4.320 -0.002 0.000 0.279 166 K C 0.956 177.556 176.600 0.000 0.000 1.027 166 K CA -0.361 55.915 56.287 -0.018 0.000 0.969 166 K CB 0.757 33.238 32.500 -0.031 0.000 0.954 166 K HN 0.132 nan 8.250 nan 0.000 0.474 167 E N 1.601 121.810 120.200 0.015 0.000 2.204 167 E HA -0.159 4.189 4.350 -0.002 0.000 0.195 167 E C 0.449 177.124 176.600 0.125 0.000 0.990 167 E CA 1.086 57.520 56.400 0.058 0.000 0.821 167 E CB 0.032 29.764 29.700 0.054 0.000 0.750 167 E HN 0.459 nan 8.360 nan 0.000 0.477 168 N N 0.087 118.839 118.700 0.087 0.000 2.314 168 N HA -0.010 4.729 4.740 -0.002 0.000 0.200 168 N C -0.376 175.118 175.510 -0.027 0.000 1.135 168 N CA 0.031 53.152 53.050 0.118 0.000 0.835 168 N CB 0.012 38.556 38.487 0.094 0.000 0.989 168 N HN 0.009 nan 8.380 nan 0.000 0.478 169 C N 2.165 121.427 119.300 -0.064 0.000 2.239 169 C HA 0.426 4.885 4.460 -0.002 0.000 0.325 169 C C 0.386 175.279 174.990 -0.161 0.000 1.231 169 C CA -0.990 57.980 59.018 -0.080 0.000 1.652 169 C CB -1.268 26.468 27.740 -0.007 0.000 2.284 169 C HN 0.236 nan 8.230 nan 0.000 0.499 170 L N 6.384 127.487 121.223 -0.200 0.000 2.417 170 L HA 0.416 4.755 4.340 -0.002 0.000 0.268 170 L C 0.067 176.857 176.870 -0.134 0.000 1.158 170 L CA 0.068 54.781 54.840 -0.210 0.000 0.819 170 L CB 0.858 42.797 42.059 -0.200 0.000 1.112 170 L HN 0.578 nan 8.230 nan 0.000 0.458 171 I N 3.700 124.199 120.570 -0.119 0.000 2.354 171 I HA 0.166 4.335 4.170 -0.002 0.000 0.286 171 I C -0.512 175.551 176.117 -0.089 0.000 1.007 171 I CA -0.578 60.667 61.300 -0.091 0.000 1.167 171 I CB 1.732 39.687 38.000 -0.076 0.000 1.320 171 I HN 0.289 nan 8.210 nan 0.000 0.458 172 L N 7.203 128.377 121.223 -0.081 0.000 2.302 172 L HA 0.489 4.828 4.340 -0.002 0.000 0.285 172 L C 0.467 177.302 176.870 -0.058 0.000 1.090 172 L CA -0.225 54.575 54.840 -0.066 0.000 0.866 172 L CB 0.589 42.617 42.059 -0.051 0.000 1.244 172 L HN 0.667 nan 8.230 nan 0.000 0.435 173 A N 5.621 128.402 122.820 -0.065 0.000 2.437 173 A HA 0.532 4.851 4.320 -0.002 0.000 0.303 173 A C -0.377 177.194 177.584 -0.021 0.000 1.324 173 A CA -0.423 51.586 52.037 -0.047 0.000 0.983 173 A CB -0.165 18.799 19.000 -0.062 0.000 1.142 173 A HN 0.440 nan 8.150 nan 0.000 0.541 174 V N 3.239 123.148 119.914 -0.009 0.000 2.383 174 V HA 0.426 4.545 4.120 -0.002 0.000 0.275 174 V C 0.254 176.361 176.094 0.022 0.000 1.036 174 V CA -0.049 62.255 62.300 0.008 0.000 0.889 174 V CB 1.091 32.911 31.823 -0.005 0.000 0.985 174 V HN 0.829 nan 8.190 nan 0.000 0.459 175 S N 7.092 122.819 115.700 0.045 0.000 2.521 175 S HA 0.582 5.051 4.470 -0.002 0.000 0.295 175 S C -2.784 171.836 174.600 0.033 0.000 1.098 175 S CA -1.139 57.088 58.200 0.045 0.000 0.999 175 S CB 2.384 65.629 63.200 0.075 0.000 1.034 175 S HN 0.622 nan 8.310 nan 0.000 0.483 176 P HA 0.281 nan 4.420 nan 0.000 0.280 176 P C 0.176 177.484 177.300 0.013 0.000 1.244 176 P CA -0.384 62.722 63.100 0.009 0.000 0.784 176 P CB 1.146 32.848 31.700 0.003 0.000 0.913 177 A N 4.161 126.987 122.820 0.010 0.000 2.067 177 A HA -0.174 4.145 4.320 -0.002 0.000 0.219 177 A C 1.399 179.000 177.584 0.028 0.000 1.158 177 A CA 1.306 53.355 52.037 0.020 0.000 0.661 177 A CB -1.173 17.844 19.000 0.029 0.000 0.801 177 A HN 0.673 nan 8.150 nan 0.000 0.452 178 N N -0.416 118.297 118.700 0.022 0.000 2.421 178 N HA 0.083 4.822 4.740 -0.002 0.000 0.201 178 N C -0.090 175.432 175.510 0.020 0.000 1.198 178 N CA 0.742 53.806 53.050 0.024 0.000 0.838 178 N CB -0.167 38.331 38.487 0.019 0.000 1.011 178 N HN 0.166 nan 8.380 nan 0.000 0.463 179 S N -0.458 115.253 115.700 0.018 0.000 2.541 179 S HA 0.285 4.754 4.470 -0.002 0.000 0.280 179 S C -1.515 173.094 174.600 0.016 0.000 1.112 179 S CA -0.755 57.455 58.200 0.016 0.000 0.925 179 S CB 0.978 64.186 63.200 0.014 0.000 1.067 179 S HN 0.061 nan 8.310 nan 0.000 0.479 180 D N 2.599 123.008 120.400 0.014 0.000 2.488 180 D HA 0.056 4.695 4.640 -0.002 0.000 0.238 180 D C 1.302 177.608 176.300 0.010 0.000 1.138 180 D CA -0.013 53.994 54.000 0.011 0.000 0.873 180 D CB 0.675 41.481 40.800 0.011 0.000 1.183 180 D HN 0.421 nan 8.370 nan 0.000 0.458 181 L N 3.426 124.650 121.223 0.001 0.000 2.127 181 L HA -0.194 4.145 4.340 -0.002 0.000 0.211 181 L C 2.003 178.885 176.870 0.020 0.000 1.089 181 L CA 1.842 56.685 54.840 0.006 0.000 0.757 181 L CB -0.542 41.499 42.059 -0.030 0.000 0.899 181 L HN 0.534 nan 8.230 nan 0.000 0.434 182 A N -0.896 121.933 122.820 0.015 0.000 2.131 182 A HA -0.178 4.141 4.320 -0.002 0.000 0.220 182 A C 1.814 179.411 177.584 0.021 0.000 1.158 182 A CA 1.637 53.685 52.037 0.019 0.000 0.665 182 A CB -0.662 18.347 19.000 0.015 0.000 0.795 182 A HN 0.602 nan 8.150 nan 0.000 0.460 183 N N -0.039 118.673 118.700 0.020 0.000 2.398 183 N HA 0.018 4.757 4.740 -0.002 0.000 0.188 183 N C 0.284 175.807 175.510 0.022 0.000 1.122 183 N CA 0.315 53.377 53.050 0.019 0.000 0.866 183 N CB -0.021 38.476 38.487 0.016 0.000 0.970 183 N HN 0.279 nan 8.380 nan 0.000 0.462 184 S N 0.930 116.648 115.700 0.029 0.000 2.466 184 S HA 0.007 4.476 4.470 -0.002 0.000 0.286 184 S C 0.570 175.185 174.600 0.026 0.000 1.221 184 S CA -0.442 57.777 58.200 0.032 0.000 1.091 184 S CB 0.331 63.563 63.200 0.052 0.000 0.956 184 S HN 0.126 nan 8.310 nan 0.000 0.501 185 D N 4.514 124.925 120.400 0.018 0.000 2.144 185 D HA -0.028 4.611 4.640 -0.002 0.000 0.200 185 D C 2.148 178.453 176.300 0.008 0.000 0.978 185 D CA 1.427 55.434 54.000 0.011 0.000 0.833 185 D CB -0.171 40.632 40.800 0.005 0.000 0.961 185 D HN 0.617 nan 8.370 nan 0.000 0.470 186 A N 0.654 123.480 122.820 0.009 0.000 1.865 186 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 186 A C 2.173 179.760 177.584 0.006 0.000 1.191 186 A CA 1.065 53.103 52.037 0.003 0.000 0.623 186 A CB -0.903 18.101 19.000 0.006 0.000 0.826 186 A HN 0.200 nan 8.150 nan 0.000 0.444 187 L N -0.711 120.527 121.223 0.024 0.000 2.083 187 L HA -0.187 4.152 4.340 -0.002 0.000 0.209 187 L C 2.656 179.538 176.870 0.020 0.000 1.083 187 L CA 1.824 56.681 54.840 0.029 0.000 0.752 187 L CB -0.451 41.648 42.059 0.067 0.000 0.899 187 L HN 0.512 nan 8.230 nan 0.000 0.433 188 K N 0.545 120.957 120.400 0.020 0.000 2.002 188 K HA -0.178 4.141 4.320 -0.002 0.000 0.209 188 K C 2.106 178.711 176.600 0.009 0.000 1.048 188 K CA 2.001 58.298 56.287 0.017 0.000 0.930 188 K CB -0.091 32.420 32.500 0.018 0.000 0.714 188 K HN 0.269 nan 8.250 nan 0.000 0.438 189 V N -1.108 118.808 119.914 0.003 0.000 2.427 189 V HA -0.103 4.015 4.120 -0.002 0.000 0.248 189 V C 2.267 178.357 176.094 -0.007 0.000 1.051 189 V CA 1.749 64.047 62.300 -0.003 0.000 1.048 189 V CB -1.080 30.737 31.823 -0.009 0.000 0.666 189 V HN 0.335 nan 8.190 nan 0.000 0.456 190 A N 0.692 123.505 122.820 -0.011 0.000 1.902 190 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 190 A C 2.321 179.896 177.584 -0.014 0.000 1.181 190 A CA 2.234 54.259 52.037 -0.020 0.000 0.623 190 A CB -0.626 18.354 19.000 -0.033 0.000 0.818 190 A HN 0.635 nan 8.150 nan 0.000 0.443 191 K N -0.455 119.942 120.400 -0.005 0.000 2.211 191 K HA -0.103 4.216 4.320 -0.002 0.000 0.203 191 K C 1.881 178.482 176.600 0.003 0.000 1.050 191 K CA 1.336 57.623 56.287 0.001 0.000 0.945 191 K CB -0.098 32.408 32.500 0.010 0.000 0.732 191 K HN 0.628 nan 8.250 nan 0.000 0.451 192 E N 0.310 120.512 120.200 0.003 0.000 2.072 192 E HA -0.144 4.205 4.350 -0.002 0.000 0.190 192 E C 2.001 178.603 176.600 0.002 0.000 0.982 192 E CA 1.507 57.910 56.400 0.005 0.000 0.803 192 E CB 0.145 29.849 29.700 0.007 0.000 0.755 192 E HN 0.230 nan 8.360 nan 0.000 0.453 193 V N -1.402 118.510 119.914 -0.002 0.000 3.174 193 V HA 0.059 4.178 4.120 -0.002 0.000 0.254 193 V C 0.484 176.575 176.094 -0.005 0.000 1.120 193 V CA 0.900 63.198 62.300 -0.004 0.000 1.114 193 V CB 0.407 32.226 31.823 -0.007 0.000 0.756 193 V HN -0.002 nan 8.190 nan 0.000 0.467 194 D N 0.963 121.358 120.400 -0.008 0.000 2.656 194 D HA 0.346 4.985 4.640 -0.002 0.000 0.303 194 D C -1.271 175.025 176.300 -0.007 0.000 1.199 194 D CA -1.832 52.163 54.000 -0.009 0.000 0.797 194 D CB 1.298 42.085 40.800 -0.022 0.000 1.170 194 D HN 0.207 nan 8.370 nan 0.000 0.509 195 P HA -0.209 nan 4.420 nan 0.000 0.216 195 P C 0.968 178.269 177.300 0.002 0.000 1.153 195 P CA 1.154 64.256 63.100 0.002 0.000 0.858 195 P CB 0.387 32.090 31.700 0.005 0.000 0.789 196 Q N -1.197 118.604 119.800 0.002 0.000 2.444 196 Q HA 0.129 4.468 4.340 -0.002 0.000 0.206 196 Q C 1.566 177.564 176.000 -0.003 0.000 0.948 196 Q CA 0.877 56.682 55.803 0.003 0.000 0.946 196 Q CB -0.780 27.961 28.738 0.005 0.000 1.027 196 Q HN 0.410 nan 8.270 nan 0.000 0.513 197 G N 1.446 110.240 108.800 -0.011 0.000 2.203 197 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.263 197 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.263 197 G C 0.904 175.789 174.900 -0.024 0.000 1.012 197 G CA 0.601 45.685 45.100 -0.027 0.000 0.749 197 G HN 0.274 nan 8.290 nan 0.000 0.512 198 Q N -0.550 119.246 119.800 -0.006 0.000 2.226 198 Q HA -0.108 4.231 4.340 -0.002 0.000 0.204 198 Q C 2.374 178.378 176.000 0.008 0.000 0.975 198 Q CA 1.914 57.725 55.803 0.013 0.000 0.866 198 Q CB -0.028 28.733 28.738 0.037 0.000 0.915 198 Q HN 0.975 nan 8.270 nan 0.000 0.440 199 R N -1.126 119.354 120.500 -0.033 0.000 2.668 199 R HA 0.344 4.683 4.340 -0.002 0.000 0.435 199 R C -0.517 175.717 176.300 -0.110 0.000 1.059 199 R CA -0.133 55.906 56.100 -0.101 0.000 1.073 199 R CB 0.334 30.521 30.300 -0.188 0.000 1.401 199 R HN -0.229 nan 8.270 nan 0.000 0.590 200 T N 2.062 116.562 114.554 -0.091 0.000 2.792 200 T HA 0.524 4.873 4.350 -0.002 0.000 0.280 200 T C -0.384 174.238 174.700 -0.130 0.000 0.990 200 T CA -0.387 61.650 62.100 -0.104 0.000 0.960 200 T CB 1.727 70.537 68.868 -0.096 0.000 0.939 200 T HN 0.168 nan 8.240 nan 0.000 0.439 201 I N 2.363 122.851 120.570 -0.136 0.000 2.436 201 I HA 0.489 4.658 4.170 -0.002 0.000 0.289 201 I C 0.787 176.790 176.117 -0.190 0.000 1.010 201 I CA -0.963 60.242 61.300 -0.158 0.000 1.098 201 I CB 1.841 39.774 38.000 -0.112 0.000 1.266 201 I HN 0.686 nan 8.210 nan 0.000 0.434 202 G N 5.492 114.096 108.800 -0.325 0.000 2.372 202 G HA2 0.558 4.517 3.960 -0.002 0.000 0.283 202 G HA3 0.558 4.517 3.960 -0.002 0.000 0.283 202 G C -0.741 174.090 174.900 -0.115 0.000 1.177 202 G CA -0.225 44.662 45.100 -0.355 0.000 0.842 202 G HN 0.345 nan 8.290 nan 0.000 0.503 203 V N 3.750 123.667 119.914 0.006 0.000 2.588 203 V HA 0.398 4.517 4.120 -0.002 0.000 0.304 203 V C -0.652 175.500 176.094 0.098 0.000 1.042 203 V CA -0.855 61.477 62.300 0.052 0.000 0.877 203 V CB 1.859 33.695 31.823 0.022 0.000 0.996 203 V HN 0.563 nan 8.190 nan 0.000 0.425 204 I N 4.379 125.008 120.570 0.098 0.000 2.382 204 I HA 0.423 4.592 4.170 -0.002 0.000 0.285 204 I C 0.634 176.772 176.117 0.036 0.000 1.007 204 I CA -0.025 61.319 61.300 0.072 0.000 1.142 204 I CB 1.756 39.788 38.000 0.054 0.000 1.289 204 I HN 0.815 nan 8.210 nan 0.000 0.453 205 T N 2.180 116.744 114.554 0.017 0.000 2.880 205 T HA 0.455 4.804 4.350 -0.002 0.000 0.279 205 T C 0.496 175.175 174.700 -0.035 0.000 0.990 205 T CA -0.684 61.410 62.100 -0.010 0.000 0.938 205 T CB 1.105 69.966 68.868 -0.013 0.000 1.206 205 T HN 0.563 nan 8.240 nan 0.000 0.573 206 K N -0.225 120.132 120.400 -0.072 0.000 3.016 206 K HA -0.164 4.155 4.320 -0.002 0.000 0.262 206 K C 1.008 177.551 176.600 -0.095 0.000 1.043 206 K CA 0.451 56.686 56.287 -0.086 0.000 0.761 206 K CB -1.963 30.512 32.500 -0.043 0.000 1.230 206 K HN 0.535 nan 8.250 nan 0.000 0.485 207 L N 0.802 121.931 121.223 -0.156 0.000 2.265 207 L HA -0.192 4.147 4.340 -0.002 0.000 0.215 207 L C 2.233 179.055 176.870 -0.080 0.000 1.117 207 L CA 1.687 56.473 54.840 -0.090 0.000 0.782 207 L CB -0.324 41.676 42.059 -0.098 0.000 0.914 207 L HN 0.364 nan 8.230 nan 0.000 0.441 208 D N -0.393 119.804 120.400 -0.340 0.000 2.371 208 D HA -0.067 4.572 4.640 -0.002 0.000 0.221 208 D C 0.880 177.181 176.300 0.002 0.000 0.986 208 D CA 0.492 54.384 54.000 -0.181 0.000 0.899 208 D CB 0.027 40.636 40.800 -0.319 0.000 0.902 208 D HN 0.276 nan 8.370 nan 0.000 0.530 212 E N 1.002 121.224 120.200 0.038 0.000 2.413 212 E HA 0.406 4.755 4.350 -0.002 0.000 0.263 212 E C 1.012 177.625 176.600 0.021 0.000 1.015 212 E CA 1.011 57.428 56.400 0.028 0.000 0.916 212 E CB 0.603 30.311 29.700 0.012 0.000 0.947 212 E HN 0.740 nan 8.360 nan 0.000 0.440 213 G N 2.379 111.188 108.800 0.015 0.000 2.175 213 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.244 213 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.244 213 G C 0.306 175.220 174.900 0.024 0.000 0.982 213 G CA 0.345 45.451 45.100 0.010 0.000 0.641 213 G HN 0.713 nan 8.290 nan 0.000 0.527 214 T N -1.689 112.893 114.554 0.046 0.000 2.887 214 T HA 0.760 5.109 4.350 -0.002 0.000 0.292 214 T C -0.944 173.815 174.700 0.097 0.000 1.087 214 T CA 0.388 62.524 62.100 0.060 0.000 1.009 214 T CB 2.966 71.869 68.868 0.059 0.000 1.203 214 T HN 1.034 nan 8.240 nan 0.000 0.518 215 D N -0.930 119.533 120.400 0.105 0.000 2.639 215 D HA 0.548 5.187 4.640 -0.002 0.000 0.271 215 D C -0.466 175.945 176.300 0.184 0.000 1.254 215 D CA -0.870 53.223 54.000 0.156 0.000 0.810 215 D CB 0.916 41.745 40.800 0.049 0.000 1.351 215 D HN 0.769 nan 8.370 nan 0.000 0.427 216 A N 0.180 123.186 122.820 0.310 0.000 2.708 216 A HA 0.249 4.568 4.320 -0.002 0.000 0.293 216 A C 1.598 179.303 177.584 0.201 0.000 1.303 216 A CA -0.278 51.866 52.037 0.178 0.000 0.949 216 A CB -0.544 18.506 19.000 0.084 0.000 1.121 216 A HN 0.533 nan 8.150 nan 0.000 0.542 217 R N 0.437 121.117 120.500 0.299 0.000 2.083 217 R HA -0.188 4.151 4.340 -0.002 0.000 0.237 217 R C 1.010 177.379 176.300 0.114 0.000 1.137 217 R CA 2.244 58.504 56.100 0.265 0.000 0.951 217 R CB -0.156 30.277 30.300 0.222 0.000 0.851 217 R HN 0.461 nan 8.270 nan 0.000 0.434 218 D N -0.021 120.417 120.400 0.063 0.000 2.133 218 D HA -0.180 4.459 4.640 -0.002 0.000 0.195 218 D C 1.856 178.121 176.300 -0.059 0.000 0.997 218 D CA 1.600 55.607 54.000 0.011 0.000 0.840 218 D CB -0.411 40.391 40.800 0.002 0.000 0.947 218 D HN 0.292 nan 8.370 nan 0.000 0.452 219 V N 0.254 120.099 119.914 -0.116 0.000 2.379 219 V HA -0.131 3.988 4.120 -0.002 0.000 0.245 219 V C 2.190 178.076 176.094 -0.347 0.000 1.044 219 V CA 1.086 63.199 62.300 -0.312 0.000 1.036 219 V CB -0.493 31.096 31.823 -0.391 0.000 0.664 219 V HN 0.139 nan 8.190 nan 0.000 0.453 220 L N 0.024 121.142 121.223 -0.174 0.000 2.275 220 L HA -0.022 4.317 4.340 -0.002 0.000 0.215 220 L C 2.507 179.352 176.870 -0.041 0.000 1.119 220 L CA 1.575 56.347 54.840 -0.113 0.000 0.790 220 L CB -0.593 41.374 42.059 -0.153 0.000 0.919 220 L HN 0.422 nan 8.230 nan 0.000 0.443 221 E N -0.159 120.032 120.200 -0.014 0.000 2.489 221 E HA -0.088 4.261 4.350 -0.002 0.000 0.193 221 E C 0.108 176.733 176.600 0.041 0.000 1.057 221 E CA -0.159 56.260 56.400 0.031 0.000 0.866 221 E CB 0.071 29.814 29.700 0.072 0.000 0.916 221 E HN 0.315 nan 8.360 nan 0.000 0.500 222 N N 0.509 119.229 118.700 0.032 0.000 2.776 222 N HA -0.209 4.530 4.740 -0.002 0.000 0.249 222 N C 0.168 175.714 175.510 0.059 0.000 1.111 222 N CA 0.951 54.066 53.050 0.108 0.000 0.711 222 N CB -0.785 37.801 38.487 0.164 0.000 1.065 222 N HN 0.186 nan 8.380 nan 0.000 0.556 223 K N -0.860 119.543 120.400 0.006 0.000 2.262 223 K HA 0.167 4.486 4.320 -0.002 0.000 0.200 223 K C 1.682 178.280 176.600 -0.003 0.000 1.058 223 K CA 0.538 56.832 56.287 0.011 0.000 0.974 223 K CB 0.004 32.513 32.500 0.014 0.000 0.910 223 K HN 0.119 nan 8.250 nan 0.000 0.484 224 L N 1.082 122.279 121.223 -0.043 0.000 1.994 224 L HA -0.004 4.335 4.340 -0.002 0.000 0.208 224 L C 0.490 177.350 176.870 -0.016 0.000 1.071 224 L CA 1.851 56.666 54.840 -0.041 0.000 0.745 224 L CB 0.052 42.063 42.059 -0.080 0.000 0.892 224 L HN 0.075 nan 8.230 nan 0.000 0.431 225 L N 0.321 121.536 121.223 -0.015 0.000 2.492 225 L HA 0.427 4.766 4.340 -0.002 0.000 0.258 225 L C -2.408 174.564 176.870 0.171 0.000 1.028 225 L CA -1.796 53.085 54.840 0.068 0.000 0.900 225 L CB 1.299 43.409 42.059 0.085 0.000 1.191 225 L HN -0.011 nan 8.230 nan 0.000 0.459 226 P HA 0.117 nan 4.420 nan 0.000 0.265 226 P C -1.137 176.260 177.300 0.161 0.000 1.193 226 P CA -0.086 63.114 63.100 0.167 0.000 0.765 226 P CB 0.702 32.457 31.700 0.092 0.000 0.823 227 L N 3.283 124.595 121.223 0.148 0.000 2.365 227 L HA 0.398 4.737 4.340 -0.002 0.000 0.273 227 L C 1.622 178.484 176.870 -0.013 0.000 1.000 227 L CA -0.511 54.326 54.840 -0.005 0.000 0.819 227 L CB 1.377 43.289 42.059 -0.245 0.000 1.284 227 L HN 0.278 nan 8.230 nan 0.000 0.418 228 R N 1.813 122.300 120.500 -0.022 0.000 2.113 228 R HA -0.123 4.216 4.340 -0.002 0.000 0.244 228 R C 0.857 177.143 176.300 -0.023 0.000 1.142 228 R CA 1.661 57.753 56.100 -0.013 0.000 0.953 228 R CB 0.199 30.490 30.300 -0.014 0.000 0.860 228 R HN 0.523 nan 8.270 nan 0.000 0.438 229 R N -0.012 120.453 120.500 -0.059 0.000 2.317 229 R HA 0.193 4.532 4.340 -0.002 0.000 0.208 229 R C 0.841 177.099 176.300 -0.070 0.000 0.914 229 R CA 0.744 56.806 56.100 -0.062 0.000 1.060 229 R CB 0.167 30.418 30.300 -0.082 0.000 1.015 229 R HN 0.513 nan 8.270 nan 0.000 0.498 230 G N 0.617 109.365 108.800 -0.087 0.000 2.725 230 G HA2 -0.287 3.671 3.960 -0.002 0.000 0.220 230 G HA3 -0.287 3.671 3.960 -0.002 0.000 0.220 230 G C -1.192 173.586 174.900 -0.203 0.000 1.357 230 G CA -0.614 44.467 45.100 -0.032 0.000 0.866 230 G HN 0.181 nan 8.290 nan 0.000 0.548 231 Y N -1.105 119.192 120.300 -0.005 0.000 2.499 231 Y HA 0.773 5.322 4.550 -0.001 0.000 0.347 231 Y C 0.731 176.618 175.900 -0.022 0.000 0.987 231 Y CA -0.889 57.201 58.100 -0.016 0.000 1.044 231 Y CB 2.028 40.472 38.460 -0.026 0.000 1.245 231 Y HN 0.588 nan 8.280 nan 0.000 0.461 232 I N 1.787 122.428 120.570 0.119 0.000 2.499 232 I HA 0.516 4.685 4.170 -0.002 0.000 0.288 232 I C 0.119 176.242 176.117 0.011 0.000 1.048 232 I CA -0.787 60.543 61.300 0.050 0.000 1.062 232 I CB 2.085 40.128 38.000 0.072 0.000 1.238 232 I HN 0.783 nan 8.210 nan 0.000 0.426 233 G N 5.091 113.833 108.800 -0.096 0.000 2.400 233 G HA2 0.656 4.615 3.960 -0.002 0.000 0.301 233 G HA3 0.656 4.615 3.960 -0.002 0.000 0.301 233 G C -0.582 174.378 174.900 0.100 0.000 1.154 233 G CA -0.385 44.710 45.100 -0.009 0.000 0.852 233 G HN 0.527 nan 8.290 nan 0.000 0.511 234 V N -0.988 119.028 119.914 0.171 0.000 3.078 234 V HA 0.819 4.938 4.120 -0.002 0.000 0.311 234 V C -0.805 175.314 176.094 0.043 0.000 1.138 234 V CA -1.082 61.315 62.300 0.163 0.000 1.007 234 V CB 1.882 33.738 31.823 0.054 0.000 1.045 234 V HN 0.580 nan 8.190 nan 0.000 0.432 235 V N 3.465 123.356 119.914 -0.040 0.000 2.398 235 V HA 0.508 4.627 4.120 -0.002 0.000 0.282 235 V C -0.311 175.709 176.094 -0.124 0.000 1.014 235 V CA -0.486 61.683 62.300 -0.218 0.000 0.838 235 V CB 0.914 32.433 31.823 -0.507 0.000 1.018 235 V HN 0.996 nan 8.190 nan 0.000 0.432 236 N N 3.170 121.812 118.700 -0.096 0.000 2.476 236 N HA 0.491 5.230 4.740 -0.002 0.000 0.287 236 N C 0.139 175.607 175.510 -0.069 0.000 1.262 236 N CA -0.725 52.287 53.050 -0.063 0.000 0.980 236 N CB 0.970 39.430 38.487 -0.045 0.000 1.163 236 N HN 0.474 nan 8.380 nan 0.000 0.592 237 R N 0.177 120.649 120.500 -0.047 0.000 2.539 237 R HA 0.184 4.523 4.340 -0.002 0.000 0.275 237 R C 0.608 176.884 176.300 -0.040 0.000 1.077 237 R CA -0.282 55.794 56.100 -0.041 0.000 1.097 237 R CB 0.478 30.763 30.300 -0.026 0.000 1.018 237 R HN 0.666 nan 8.270 nan 0.000 0.483 238 S N 0.979 116.657 115.700 -0.037 0.000 2.655 238 S HA -0.015 4.454 4.470 -0.002 0.000 0.265 238 S C 0.977 175.564 174.600 -0.021 0.000 1.240 238 S CA -0.722 57.460 58.200 -0.031 0.000 0.986 238 S CB 1.316 64.499 63.200 -0.027 0.000 0.985 238 S HN 0.653 nan 8.310 nan 0.000 0.562 239 Q N 0.709 120.499 119.800 -0.017 0.000 2.079 239 Q HA -0.062 4.277 4.340 -0.002 0.000 0.200 239 Q C 1.924 177.919 176.000 -0.008 0.000 0.974 239 Q CA 1.862 57.658 55.803 -0.012 0.000 0.840 239 Q CB -0.470 28.262 28.738 -0.010 0.000 0.898 239 Q HN 0.757 nan 8.270 nan 0.000 0.430 240 K N 0.482 120.878 120.400 -0.008 0.000 2.097 240 K HA -0.139 4.180 4.320 -0.002 0.000 0.206 240 K C 1.331 177.928 176.600 -0.004 0.000 1.049 240 K CA 1.883 58.167 56.287 -0.004 0.000 0.933 240 K CB -0.474 32.023 32.500 -0.004 0.000 0.717 240 K HN 0.266 nan 8.250 nan 0.000 0.442 241 D N 0.285 120.680 120.400 -0.008 0.000 2.097 241 D HA -0.143 4.496 4.640 -0.002 0.000 0.195 241 D C 1.980 178.278 176.300 -0.002 0.000 0.989 241 D CA 1.424 55.420 54.000 -0.007 0.000 0.827 241 D CB -0.185 40.607 40.800 -0.013 0.000 0.966 241 D HN 0.249 nan 8.370 nan 0.000 0.456 242 I N 1.353 121.921 120.570 -0.004 0.000 2.091 242 I HA -0.283 3.886 4.170 -0.002 0.000 0.239 242 I C 1.868 177.989 176.117 0.006 0.000 1.061 242 I CA 1.300 62.601 61.300 0.001 0.000 1.317 242 I CB -0.258 37.740 38.000 -0.003 0.000 1.031 242 I HN -0.071 nan 8.210 nan 0.000 0.401 243 D N 0.886 121.289 120.400 0.004 0.000 2.149 243 D HA -0.145 4.494 4.640 -0.002 0.000 0.198 243 D C 1.978 178.283 176.300 0.009 0.000 0.990 243 D CA 1.602 55.606 54.000 0.007 0.000 0.839 243 D CB -0.533 40.270 40.800 0.005 0.000 0.948 243 D HN 0.444 nan 8.370 nan 0.000 0.460 244 G N 0.043 108.847 108.800 0.007 0.000 3.124 244 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.212 244 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.212 244 G C 0.354 175.260 174.900 0.010 0.000 1.181 244 G CA -0.209 44.896 45.100 0.008 0.000 0.803 244 G HN -0.037 nan 8.290 nan 0.000 0.529 245 K N -0.604 119.804 120.400 0.013 0.000 3.160 245 K HA -0.203 4.116 4.320 -0.002 0.000 0.280 245 K C 0.467 177.075 176.600 0.014 0.000 1.154 245 K CA 0.893 57.190 56.287 0.017 0.000 0.822 245 K CB -1.730 30.782 32.500 0.021 0.000 1.239 245 K HN 0.638 nan 8.250 nan 0.000 0.489 246 K N 2.249 122.654 120.400 0.009 0.000 2.401 246 K HA 0.005 4.324 4.320 -0.002 0.000 0.278 246 K C 0.340 176.943 176.600 0.006 0.000 1.018 246 K CA 0.221 56.511 56.287 0.005 0.000 0.981 246 K CB 0.519 33.020 32.500 0.000 0.000 0.933 246 K HN 0.188 nan 8.250 nan 0.000 0.477 247 D N 2.929 123.332 120.400 0.004 0.000 2.432 247 D HA 0.057 4.696 4.640 -0.002 0.000 0.258 247 D C 1.283 177.579 176.300 -0.005 0.000 1.146 247 D CA -0.400 53.602 54.000 0.003 0.000 1.015 247 D CB 0.499 41.300 40.800 0.002 0.000 1.107 247 D HN 0.460 nan 8.370 nan 0.000 0.529 248 I N -0.595 119.970 120.570 -0.009 0.000 2.226 248 I HA -0.268 3.901 4.170 -0.002 0.000 0.245 248 I C 1.929 178.031 176.117 -0.024 0.000 1.100 248 I CA 1.356 62.646 61.300 -0.016 0.000 1.374 248 I CB -0.456 37.534 38.000 -0.017 0.000 1.057 248 I HN 0.466 nan 8.210 nan 0.000 0.413 249 T N 0.844 115.380 114.554 -0.030 0.000 2.720 249 T HA -0.172 4.177 4.350 -0.002 0.000 0.268 249 T C 1.994 176.683 174.700 -0.017 0.000 1.037 249 T CA 1.538 63.618 62.100 -0.032 0.000 1.144 249 T CB -0.257 68.588 68.868 -0.039 0.000 0.864 249 T HN 0.500 nan 8.240 nan 0.000 0.444 250 A N 1.109 123.923 122.820 -0.012 0.000 1.968 250 A HA 0.339 4.658 4.320 -0.002 0.000 0.217 250 A C 2.610 180.191 177.584 -0.004 0.000 1.169 250 A CA 1.469 53.503 52.037 -0.005 0.000 0.638 250 A CB -0.890 18.109 19.000 -0.002 0.000 0.812 250 A HN 0.488 nan 8.150 nan 0.000 0.446 251 A N -0.478 122.336 122.820 -0.009 0.000 1.933 251 A HA 0.001 4.320 4.320 -0.002 0.000 0.218 251 A C 1.960 179.540 177.584 -0.007 0.000 1.175 251 A CA 1.584 53.613 52.037 -0.013 0.000 0.628 251 A CB -0.467 18.522 19.000 -0.020 0.000 0.814 251 A HN 0.374 nan 8.150 nan 0.000 0.444 252 L N -0.429 120.791 121.223 -0.004 0.000 2.046 252 L HA -0.104 4.235 4.340 -0.002 0.000 0.208 252 L C 2.949 179.834 176.870 0.026 0.000 1.077 252 L CA 1.810 56.655 54.840 0.008 0.000 0.747 252 L CB -1.275 40.779 42.059 -0.008 0.000 0.896 252 L HN 0.413 nan 8.230 nan 0.000 0.432 253 A N -0.805 122.026 122.820 0.018 0.000 1.877 253 A HA -0.131 4.188 4.320 -0.002 0.000 0.216 253 A C 2.480 180.089 177.584 0.042 0.000 1.186 253 A CA 1.767 53.821 52.037 0.028 0.000 0.620 253 A CB -0.875 18.135 19.000 0.016 0.000 0.822 253 A HN 0.389 nan 8.150 nan 0.000 0.443 254 A N -0.324 122.515 122.820 0.030 0.000 1.933 254 A HA -0.192 4.127 4.320 -0.002 0.000 0.218 254 A C 2.058 179.678 177.584 0.060 0.000 1.175 254 A CA 1.840 53.900 52.037 0.038 0.000 0.628 254 A CB -0.514 18.493 19.000 0.013 0.000 0.814 254 A HN 0.713 nan 8.150 nan 0.000 0.444 255 E N -0.263 119.964 120.200 0.045 0.000 2.072 255 E HA -0.226 4.123 4.350 -0.002 0.000 0.191 255 E C 2.283 179.002 176.600 0.199 0.000 0.985 255 E CA 1.066 57.505 56.400 0.065 0.000 0.801 255 E CB -0.216 29.527 29.700 0.073 0.000 0.750 255 E HN 0.599 nan 8.360 nan 0.000 0.452 256 R N 0.717 121.323 120.500 0.177 0.000 2.083 256 R HA -0.206 4.133 4.340 -0.002 0.000 0.237 256 R C 2.411 178.823 176.300 0.186 0.000 1.137 256 R CA 2.030 58.251 56.100 0.202 0.000 0.951 256 R CB -0.167 30.203 30.300 0.118 0.000 0.851 256 R HN -0.061 nan 8.270 nan 0.000 0.434 257 K N 0.227 120.703 120.400 0.128 0.000 2.063 257 K HA -0.194 4.125 4.320 -0.002 0.000 0.208 257 K C 1.772 178.432 176.600 0.100 0.000 1.048 257 K CA 1.757 58.102 56.287 0.097 0.000 0.928 257 K CB -0.701 31.841 32.500 0.070 0.000 0.713 257 K HN 0.235 nan 8.250 nan 0.000 0.442 258 F N 0.052 119.971 119.950 -0.050 0.000 2.065 258 F HA -0.199 4.327 4.527 -0.001 0.000 0.298 258 F C 1.618 177.358 175.800 -0.100 0.000 1.112 258 F CA 1.961 59.874 58.000 -0.144 0.000 1.212 258 F CB -0.441 38.349 39.000 -0.350 0.000 0.975 258 F HN 0.065 nan 8.300 nan 0.000 0.476 259 F N -0.030 120.052 119.950 0.221 0.000 2.206 259 F HA -0.123 4.403 4.527 -0.002 0.000 0.298 259 F C 2.177 178.007 175.800 0.050 0.000 1.090 259 F CA 0.911 58.987 58.000 0.127 0.000 1.323 259 F CB -0.593 38.491 39.000 0.140 0.000 1.028 259 F HN -0.066 nan 8.300 nan 0.000 0.492 260 L N -1.099 120.245 121.223 0.201 0.000 2.141 260 L HA -0.169 4.170 4.340 -0.002 0.000 0.209 260 L C 2.102 179.001 176.870 0.048 0.000 1.094 260 L CA 1.022 55.928 54.840 0.111 0.000 0.763 260 L CB -0.490 41.620 42.059 0.085 0.000 0.908 260 L HN 0.011 nan 8.230 nan 0.000 0.437 261 S N -2.853 112.844 115.700 -0.005 0.000 2.524 261 S HA 0.012 4.481 4.470 -0.002 0.000 0.216 261 S C 0.698 175.218 174.600 -0.134 0.000 0.987 261 S CA -0.191 57.969 58.200 -0.066 0.000 0.909 261 S CB -0.179 62.972 63.200 -0.082 0.000 0.781 261 S HN 0.307 nan 8.310 nan 0.000 0.521 262 H N 2.661 121.571 119.070 -0.267 0.000 2.819 262 H HA 0.174 4.729 4.556 -0.002 0.000 0.303 262 H C -2.151 173.034 175.328 -0.239 0.000 1.058 262 H CA -1.769 54.059 56.048 -0.366 0.000 1.471 262 H CB 1.329 30.735 29.762 -0.594 0.000 1.480 262 H HN -0.025 nan 8.280 nan 0.000 0.517 263 P HA -0.121 nan 4.420 nan 0.000 0.217 263 P C 1.144 178.460 177.300 0.027 0.000 1.148 263 P CA 1.249 64.305 63.100 -0.073 0.000 0.828 263 P CB 0.438 32.047 31.700 -0.152 0.000 0.783 264 S N -2.744 113.007 115.700 0.084 0.000 2.496 264 S HA 0.031 4.500 4.470 -0.002 0.000 0.224 264 S C 1.037 175.675 174.600 0.064 0.000 0.996 264 S CA 0.629 58.781 58.200 -0.079 0.000 0.927 264 S CB -0.605 62.367 63.200 -0.381 0.000 0.774 264 S HN 0.372 nan 8.310 nan 0.000 0.524 265 Y N 0.635 121.053 120.300 0.196 0.000 2.432 265 Y HA 0.204 4.753 4.550 -0.001 0.000 0.252 265 Y C 2.094 178.018 175.900 0.040 0.000 1.097 265 Y CA -0.787 57.357 58.100 0.072 0.000 1.250 265 Y CB 0.042 38.575 38.460 0.122 0.000 1.245 265 Y HN 0.103 nan 8.280 nan 0.000 0.522 266 R N 1.111 121.773 120.500 0.271 0.000 2.133 266 R HA -0.239 4.100 4.340 -0.002 0.000 0.247 266 R C 1.581 177.957 176.300 0.126 0.000 1.151 266 R CA 2.208 58.416 56.100 0.179 0.000 0.971 266 R CB -1.241 29.140 30.300 0.135 0.000 0.866 266 R HN 0.461 nan 8.270 nan 0.000 0.447 267 H N 0.680 119.784 119.070 0.057 0.000 2.559 267 H HA 0.076 4.631 4.556 -0.002 0.000 0.273 267 H C 1.308 176.637 175.328 0.002 0.000 1.000 267 H CA 0.702 56.764 56.048 0.023 0.000 1.195 267 H CB -0.014 29.760 29.762 0.021 0.000 1.368 267 H HN 0.345 nan 8.280 nan 0.000 0.592 268 L N 0.005 120.932 121.223 -0.493 0.000 2.766 268 L HA 0.393 4.732 4.340 -0.002 0.000 0.242 268 L C 2.464 179.144 176.870 -0.317 0.000 1.136 268 L CA 0.305 54.892 54.840 -0.421 0.000 0.933 268 L CB 0.187 41.946 42.059 -0.501 0.000 1.241 268 L HN 0.179 nan 8.230 nan 0.000 0.522 269 A N 1.524 124.232 122.820 -0.188 0.000 1.917 269 A HA -0.272 4.047 4.320 -0.002 0.000 0.219 269 A C 1.985 179.420 177.584 -0.248 0.000 1.182 269 A CA 2.249 54.193 52.037 -0.157 0.000 0.633 269 A CB -0.481 18.535 19.000 0.027 0.000 0.819 269 A HN 0.614 nan 8.150 nan 0.000 0.448 270 D N -0.690 119.569 120.400 -0.235 0.000 2.309 270 D HA -0.097 4.542 4.640 -0.002 0.000 0.212 270 D C 1.068 177.020 176.300 -0.580 0.000 0.968 270 D CA 0.712 54.547 54.000 -0.276 0.000 0.882 270 D CB -0.133 40.558 40.800 -0.181 0.000 0.918 270 D HN 0.512 nan 8.370 nan 0.000 0.503 274 T N 1.453 116.028 114.554 0.034 0.000 2.708 274 T HA -0.047 4.301 4.350 -0.002 0.000 0.266 274 T C -0.414 174.224 174.700 -0.103 0.000 1.037 274 T CA 2.412 64.483 62.100 -0.047 0.000 1.146 274 T CB -0.597 68.239 68.868 -0.054 0.000 0.865 274 T HN 0.291 nan 8.240 nan 0.000 0.435 275 P HA -0.055 nan 4.420 nan 0.000 0.217 275 P C 1.011 178.285 177.300 -0.044 0.000 1.150 275 P CA 0.748 63.804 63.100 -0.073 0.000 0.832 275 P CB -0.086 31.600 31.700 -0.023 0.000 0.787 276 Y N 0.530 120.766 120.300 -0.108 0.000 2.200 276 Y HA -0.152 4.398 4.550 -0.001 0.000 0.290 276 Y C 2.065 177.901 175.900 -0.107 0.000 1.137 276 Y CA 1.049 59.089 58.100 -0.101 0.000 1.163 276 Y CB -1.064 37.329 38.460 -0.111 0.000 0.988 276 Y HN -0.220 nan 8.280 nan 0.000 0.518 277 L N 0.856 121.998 121.223 -0.134 0.000 2.012 277 L HA -0.265 4.074 4.340 -0.002 0.000 0.210 277 L C 2.127 178.849 176.870 -0.246 0.000 1.073 277 L CA 2.082 56.803 54.840 -0.199 0.000 0.748 277 L CB -1.030 40.966 42.059 -0.104 0.000 0.891 277 L HN 0.366 nan 8.230 nan 0.000 0.431 278 Q N -0.625 118.989 119.800 -0.311 0.000 2.124 278 Q HA -0.253 4.086 4.340 -0.002 0.000 0.202 278 Q C 2.275 178.171 176.000 -0.173 0.000 0.977 278 Q CA 1.875 57.461 55.803 -0.361 0.000 0.850 278 Q CB -0.223 28.143 28.738 -0.619 0.000 0.901 278 Q HN 0.553 nan 8.270 nan 0.000 0.429 279 K N 0.452 120.730 120.400 -0.203 0.000 2.026 279 K HA -0.148 4.171 4.320 -0.002 0.000 0.208 279 K C 1.967 178.445 176.600 -0.203 0.000 1.048 279 K CA 1.239 57.425 56.287 -0.168 0.000 0.929 279 K CB 0.006 32.407 32.500 -0.165 0.000 0.713 279 K HN 0.011 nan 8.250 nan 0.000 0.439 280 V N 1.728 121.429 119.914 -0.356 0.000 2.295 280 V HA -0.256 3.863 4.120 -0.002 0.000 0.246 280 V C 2.352 178.352 176.094 -0.156 0.000 1.049 280 V CA 1.663 63.770 62.300 -0.321 0.000 1.024 280 V CB -0.356 31.169 31.823 -0.497 0.000 0.648 280 V HN 0.333 nan 8.190 nan 0.000 0.447 281 L N 0.328 121.491 121.223 -0.099 0.000 2.046 281 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 281 L C 2.533 179.404 176.870 0.002 0.000 1.077 281 L CA 2.014 56.846 54.840 -0.012 0.000 0.747 281 L CB -0.750 41.376 42.059 0.112 0.000 0.896 281 L HN 0.488 nan 8.230 nan 0.000 0.432 282 N N -0.173 118.538 118.700 0.017 0.000 2.120 282 N HA -0.263 4.476 4.740 -0.002 0.000 0.188 282 N C 1.971 177.476 175.510 -0.009 0.000 1.024 282 N CA 1.434 54.495 53.050 0.019 0.000 0.852 282 N CB 0.142 38.645 38.487 0.027 0.000 1.003 282 N HN 0.269 nan 8.380 nan 0.000 0.424 283 Q N 0.775 120.556 119.800 -0.033 0.000 2.079 283 Q HA -0.081 4.258 4.340 -0.002 0.000 0.200 283 Q C 1.994 177.983 176.000 -0.018 0.000 0.974 283 Q CA 1.494 57.279 55.803 -0.029 0.000 0.840 283 Q CB -0.203 28.507 28.738 -0.048 0.000 0.898 283 Q HN 0.333 nan 8.270 nan 0.000 0.430 284 Q N -0.270 119.513 119.800 -0.028 0.000 2.084 284 Q HA -0.129 4.210 4.340 -0.002 0.000 0.202 284 Q C 2.070 178.080 176.000 0.016 0.000 0.978 284 Q CA 1.085 56.880 55.803 -0.013 0.000 0.844 284 Q CB -0.496 28.219 28.738 -0.039 0.000 0.898 284 Q HN 0.370 nan 8.270 nan 0.000 0.426 285 L N 0.648 121.872 121.223 0.001 0.000 2.056 285 L HA -0.110 4.229 4.340 -0.002 0.000 0.207 285 L C 2.101 178.999 176.870 0.047 0.000 1.078 285 L CA 1.874 56.724 54.840 0.017 0.000 0.749 285 L CB -0.933 41.118 42.059 -0.013 0.000 0.901 285 L HN 0.118 nan 8.230 nan 0.000 0.433 286 T N -0.164 114.404 114.554 0.022 0.000 2.684 286 T HA -0.204 4.145 4.350 -0.002 0.000 0.267 286 T C 1.717 176.430 174.700 0.022 0.000 1.036 286 T CA 2.034 64.144 62.100 0.017 0.000 1.148 286 T CB -0.527 68.344 68.868 0.005 0.000 0.863 286 T HN 0.509 nan 8.240 nan 0.000 0.436 287 N N -0.202 118.514 118.700 0.027 0.000 2.069 287 N HA -0.169 4.570 4.740 -0.002 0.000 0.191 287 N C 1.919 177.447 175.510 0.030 0.000 1.031 287 N CA 1.200 54.263 53.050 0.021 0.000 0.852 287 N CB -0.198 38.303 38.487 0.023 0.000 1.018 287 N HN 0.435 nan 8.380 nan 0.000 0.423 288 H N 0.933 119.988 119.070 -0.026 0.000 2.353 288 H HA 0.025 4.580 4.556 -0.002 0.000 0.300 288 H C 2.010 177.323 175.328 -0.026 0.000 1.090 288 H CA 1.403 57.435 56.048 -0.026 0.000 1.327 288 H CB -0.010 29.735 29.762 -0.029 0.000 1.383 288 H HN 0.161 nan 8.280 nan 0.000 0.508 289 I N -0.125 120.481 120.570 0.059 0.000 2.202 289 I HA -0.260 3.909 4.170 -0.002 0.000 0.242 289 I C 2.715 178.808 176.117 -0.040 0.000 1.091 289 I CA 1.423 62.728 61.300 0.008 0.000 1.368 289 I CB -0.333 37.680 38.000 0.020 0.000 1.058 289 I HN 0.261 nan 8.210 nan 0.000 0.410 290 R N 1.159 121.639 120.500 -0.033 0.000 2.103 290 R HA -0.236 4.103 4.340 -0.002 0.000 0.242 290 R C 1.683 177.945 176.300 -0.063 0.000 1.142 290 R CA 2.314 58.391 56.100 -0.039 0.000 0.960 290 R CB -0.227 30.057 30.300 -0.028 0.000 0.858 290 R HN 0.291 nan 8.270 nan 0.000 0.439 291 D N -0.618 119.722 120.400 -0.100 0.000 2.149 291 D HA -0.091 4.548 4.640 -0.002 0.000 0.201 291 D C 1.692 177.904 176.300 -0.147 0.000 0.972 291 D CA 1.926 55.848 54.000 -0.129 0.000 0.835 291 D CB -0.104 40.589 40.800 -0.179 0.000 0.966 291 D HN 0.493 nan 8.370 nan 0.000 0.476 292 T N -1.741 112.705 114.554 -0.180 0.000 3.107 292 T HA 0.156 4.505 4.350 -0.002 0.000 0.249 292 T C 2.038 176.690 174.700 -0.080 0.000 1.096 292 T CA -0.186 61.827 62.100 -0.145 0.000 1.012 292 T CB -0.158 68.607 68.868 -0.172 0.000 0.977 292 T HN 0.050 nan 8.240 nan 0.000 0.527 293 L N 1.252 122.436 121.223 -0.065 0.000 1.990 293 L HA -0.034 4.305 4.340 -0.002 0.000 0.213 293 L C -0.468 176.378 176.870 -0.040 0.000 1.072 293 L CA 1.936 56.750 54.840 -0.044 0.000 0.755 293 L CB -1.090 40.947 42.059 -0.036 0.000 0.889 293 L HN 0.237 nan 8.230 nan 0.000 0.432 294 P HA -0.139 nan 4.420 nan 0.000 0.216 294 P C 1.417 178.697 177.300 -0.033 0.000 1.150 294 P CA 1.674 64.754 63.100 -0.033 0.000 0.837 294 P CB -0.183 31.497 31.700 -0.033 0.000 0.786 295 G N -0.199 108.578 108.800 -0.040 0.000 2.408 295 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.217 295 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.217 295 G C 1.432 176.310 174.900 -0.036 0.000 1.150 295 G CA 0.397 45.475 45.100 -0.037 0.000 0.776 295 G HN 0.214 nan 8.290 nan 0.000 0.542 296 L N 0.870 122.069 121.223 -0.039 0.000 2.046 296 L HA 0.056 4.395 4.340 -0.002 0.000 0.208 296 L C 2.686 179.534 176.870 -0.038 0.000 1.077 296 L CA 2.215 57.030 54.840 -0.041 0.000 0.747 296 L CB -0.636 41.399 42.059 -0.039 0.000 0.896 296 L HN 0.270 nan 8.230 nan 0.000 0.432 297 R N -0.289 120.191 120.500 -0.032 0.000 2.080 297 R HA -0.214 4.125 4.340 -0.002 0.000 0.236 297 R C 2.096 178.382 176.300 -0.023 0.000 1.137 297 R CA 2.267 58.351 56.100 -0.027 0.000 0.943 297 R CB -0.507 29.779 30.300 -0.023 0.000 0.846 297 R HN 0.587 nan 8.270 nan 0.000 0.431 298 N N -0.053 118.634 118.700 -0.023 0.000 2.104 298 N HA -0.172 4.567 4.740 -0.002 0.000 0.190 298 N C 1.667 177.166 175.510 -0.019 0.000 1.024 298 N CA 1.633 54.672 53.050 -0.018 0.000 0.853 298 N CB -0.002 38.475 38.487 -0.018 0.000 1.008 298 N HN 0.290 nan 8.380 nan 0.000 0.424 299 K N 0.778 121.161 120.400 -0.028 0.000 2.057 299 K HA -0.041 4.278 4.320 -0.002 0.000 0.206 299 K C 1.975 178.555 176.600 -0.033 0.000 1.050 299 K CA 0.823 57.090 56.287 -0.033 0.000 0.935 299 K CB -0.114 32.357 32.500 -0.048 0.000 0.715 299 K HN 0.192 nan 8.250 nan 0.000 0.439 300 L N 1.021 122.222 121.223 -0.038 0.000 2.093 300 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 300 L C 2.499 179.365 176.870 -0.007 0.000 1.085 300 L CA 1.288 56.109 54.840 -0.032 0.000 0.755 300 L CB -0.495 41.541 42.059 -0.038 0.000 0.904 300 L HN 0.267 nan 8.230 nan 0.000 0.435 301 Q N -0.666 119.130 119.800 -0.007 0.000 2.096 301 Q HA -0.221 4.118 4.340 -0.002 0.000 0.204 301 Q C 2.511 178.520 176.000 0.015 0.000 0.982 301 Q CA 1.943 57.748 55.803 0.003 0.000 0.850 301 Q CB -0.164 28.574 28.738 -0.000 0.000 0.901 301 Q HN 0.349 nan 8.270 nan 0.000 0.422 302 S N -0.140 115.566 115.700 0.011 0.000 2.356 302 S HA -0.184 4.285 4.470 -0.002 0.000 0.223 302 S C 1.930 176.551 174.600 0.036 0.000 1.032 302 S CA 1.033 59.244 58.200 0.018 0.000 1.005 302 S CB -0.025 63.179 63.200 0.008 0.000 0.867 302 S HN 0.286 nan 8.310 nan 0.000 0.449 303 Q N 0.492 120.315 119.800 0.039 0.000 2.135 303 Q HA -0.097 4.242 4.340 -0.002 0.000 0.204 303 Q C 2.217 178.281 176.000 0.106 0.000 0.981 303 Q CA 1.067 56.919 55.803 0.083 0.000 0.856 303 Q CB -0.829 27.962 28.738 0.087 0.000 0.902 303 Q HN 0.523 nan 8.270 nan 0.000 0.425 304 L N 0.503 121.775 121.223 0.080 0.000 1.989 304 L HA -0.165 4.174 4.340 -0.002 0.000 0.211 304 L C 2.199 179.134 176.870 0.108 0.000 1.071 304 L CA 1.545 56.441 54.840 0.094 0.000 0.749 304 L CB -0.729 41.359 42.059 0.049 0.000 0.890 304 L HN 0.159 nan 8.230 nan 0.000 0.431 305 L N -1.256 120.011 121.223 0.074 0.000 2.042 305 L HA -0.242 4.097 4.340 -0.002 0.000 0.210 305 L C 2.725 179.630 176.870 0.057 0.000 1.076 305 L CA 1.592 56.469 54.840 0.062 0.000 0.749 305 L CB -0.809 41.276 42.059 0.042 0.000 0.893 305 L HN 0.424 nan 8.230 nan 0.000 0.432 306 S N 0.160 115.895 115.700 0.060 0.000 2.356 306 S HA -0.152 4.317 4.470 -0.002 0.000 0.223 306 S C 1.986 176.616 174.600 0.051 0.000 1.032 306 S CA 1.025 59.256 58.200 0.052 0.000 1.005 306 S CB -0.055 63.181 63.200 0.061 0.000 0.867 306 S HN 0.232 nan 8.310 nan 0.000 0.449 307 I N 1.797 122.411 120.570 0.074 0.000 2.286 307 I HA -0.108 4.061 4.170 -0.002 0.000 0.248 307 I C 2.459 178.590 176.117 0.024 0.000 1.115 307 I CA 1.364 62.697 61.300 0.055 0.000 1.392 307 I CB -1.593 36.468 38.000 0.102 0.000 1.065 307 I HN 0.475 nan 8.210 nan 0.000 0.418 308 E N 0.851 121.081 120.200 0.050 0.000 2.058 308 E HA -0.267 4.082 4.350 -0.002 0.000 0.194 308 E C 2.212 178.800 176.600 -0.021 0.000 0.997 308 E CA 1.299 57.690 56.400 -0.015 0.000 0.801 308 E CB -0.121 29.599 29.700 0.033 0.000 0.746 308 E HN 0.403 nan 8.360 nan 0.000 0.450 309 K N 1.158 121.562 120.400 0.008 0.000 2.097 309 K HA -0.216 4.103 4.320 -0.002 0.000 0.206 309 K C 2.038 178.646 176.600 0.012 0.000 1.049 309 K CA 1.340 57.633 56.287 0.010 0.000 0.933 309 K CB 0.049 32.559 32.500 0.017 0.000 0.717 309 K HN 0.035 nan 8.250 nan 0.000 0.442 310 E N -0.018 120.188 120.200 0.009 0.000 2.077 310 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 310 E C 1.853 178.473 176.600 0.034 0.000 0.989 310 E CA 1.228 57.636 56.400 0.014 0.000 0.800 310 E CB 0.166 29.860 29.700 -0.010 0.000 0.746 310 E HN 0.125 nan 8.360 nan 0.000 0.452 311 V N 1.273 121.181 119.914 -0.009 0.000 2.407 311 V HA -0.243 3.876 4.120 -0.002 0.000 0.248 311 V C 2.004 178.125 176.094 0.045 0.000 1.055 311 V CA 1.944 64.238 62.300 -0.010 0.000 1.049 311 V CB -0.414 31.341 31.823 -0.113 0.000 0.662 311 V HN 0.285 nan 8.190 nan 0.000 0.455 312 E N -0.272 119.940 120.200 0.019 0.000 2.106 312 E HA -0.235 4.114 4.350 -0.002 0.000 0.192 312 E C 2.219 178.855 176.600 0.060 0.000 0.984 312 E CA 1.240 57.657 56.400 0.029 0.000 0.806 312 E CB -0.078 29.628 29.700 0.010 0.000 0.750 312 E HN 0.657 nan 8.360 nan 0.000 0.458 313 E N -0.076 120.165 120.200 0.070 0.000 2.150 313 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 313 E C 1.671 178.351 176.600 0.133 0.000 0.985 313 E CA 0.587 57.034 56.400 0.078 0.000 0.814 313 E CB -0.050 29.681 29.700 0.051 0.000 0.752 313 E HN 0.276 nan 8.360 nan 0.000 0.466 314 Y N 1.403 121.733 120.300 0.050 0.000 2.293 314 Y HA -0.199 4.351 4.550 0.000 0.000 0.291 314 Y C 2.182 178.158 175.900 0.126 0.000 1.137 314 Y CA 1.525 59.692 58.100 0.112 0.000 1.202 314 Y CB 0.186 38.688 38.460 0.070 0.000 0.990 314 Y HN -0.167 nan 8.280 nan 0.000 0.537 315 K N 0.107 120.601 120.400 0.157 0.000 2.152 315 K HA -0.213 4.106 4.320 -0.002 0.000 0.206 315 K C 1.460 178.064 176.600 0.007 0.000 1.048 315 K CA 1.794 58.128 56.287 0.078 0.000 0.933 315 K CB -0.087 32.459 32.500 0.078 0.000 0.721 315 K HN 0.375 nan 8.250 nan 0.000 0.447 316 N N -0.022 118.691 118.700 0.022 0.000 2.250 316 N HA -0.118 4.621 4.740 -0.002 0.000 0.181 316 N C 1.519 177.025 175.510 -0.006 0.000 1.017 316 N CA 0.742 53.800 53.050 0.012 0.000 0.866 316 N CB -0.333 38.175 38.487 0.036 0.000 0.985 316 N HN 0.149 nan 8.380 nan 0.000 0.429 317 F N 1.863 121.696 119.950 -0.194 0.000 2.186 317 F HA 0.023 4.547 4.527 -0.004 0.000 0.299 317 F C 0.456 176.066 175.800 -0.317 0.000 1.090 317 F CA 1.066 58.914 58.000 -0.253 0.000 1.307 317 F CB 0.349 39.160 39.000 -0.314 0.000 1.019 317 F HN -0.200 nan 8.300 nan 0.000 0.489 318 R N 0.915 121.124 120.500 -0.485 0.000 2.629 318 R HA 0.216 4.555 4.340 -0.002 0.000 0.277 318 R C -2.027 174.135 176.300 -0.231 0.000 1.637 318 R CA -1.730 54.087 56.100 -0.472 0.000 1.663 318 R CB -0.128 29.838 30.300 -0.556 0.000 1.228 318 R HN 0.083 nan 8.270 nan 0.000 0.632 319 P HA -0.187 nan 4.420 nan 0.000 0.221 319 P C -0.317 176.931 177.300 -0.087 0.000 1.141 319 P CA 0.921 63.974 63.100 -0.077 0.000 0.794 319 P CB 0.322 31.971 31.700 -0.087 0.000 0.764 320 D N -1.705 118.604 120.400 -0.152 0.000 10.640 320 D HA -0.150 4.489 4.640 -0.002 0.000 0.360 320 D C 0.341 176.449 176.300 -0.321 0.000 3.073 320 D CA 0.681 54.585 54.000 -0.159 0.000 2.519 320 D CB -0.646 40.151 40.800 -0.005 0.000 1.179 320 D HN 0.035 nan 8.370 nan 0.000 0.978 321 K N 0.457 120.722 120.400 -0.224 0.000 2.498 321 K HA 0.099 4.417 4.320 -0.002 0.000 0.207 321 K C -0.047 176.464 176.600 -0.148 0.000 1.033 321 K CA -0.073 56.078 56.287 -0.226 0.000 1.138 321 K CB -0.300 32.135 32.500 -0.107 0.000 0.860 321 K HN 0.447 nan 8.250 nan 0.000 0.490 322 H N -2.508 116.559 119.070 -0.007 0.000 2.776 322 H HA -0.187 4.367 4.556 -0.003 0.000 0.300 322 H C 0.640 175.974 175.328 0.009 0.000 1.161 322 H CA 0.990 57.040 56.048 0.003 0.000 1.147 322 H CB -1.715 28.046 29.762 -0.001 0.000 1.366 322 H HN 0.510 nan 8.280 nan 0.000 0.397 323 G N -0.919 107.941 108.800 0.101 0.000 3.182 323 G HA2 0.526 4.485 3.960 -0.002 0.000 0.167 323 G HA3 0.526 4.485 3.960 -0.002 0.000 0.167 323 G C -0.352 174.593 174.900 0.074 0.000 1.537 323 G CA 0.341 45.483 45.100 0.070 0.000 1.046 323 G HN 0.273 nan 8.290 nan 0.000 0.580 324 T N 1.159 115.749 114.554 0.060 0.000 3.237 324 T HA 0.449 4.798 4.350 -0.002 0.000 0.319 324 T C -1.801 172.934 174.700 0.059 0.000 1.037 324 T CA -0.565 61.572 62.100 0.062 0.000 1.048 324 T CB 1.659 70.555 68.868 0.047 0.000 1.081 324 T HN 0.687 nan 8.240 nan 0.000 0.455 325 D N 1.067 121.513 120.400 0.077 0.000 2.269 325 D HA 0.467 5.106 4.640 -0.002 0.000 0.244 325 D C 1.022 177.339 176.300 0.029 0.000 0.992 325 D CA -0.818 53.225 54.000 0.072 0.000 0.894 325 D CB 1.115 41.994 40.800 0.131 0.000 1.248 325 D HN 0.205 nan 8.370 nan 0.000 0.468 326 S N 0.368 116.079 115.700 0.019 0.000 2.392 326 S HA -0.220 4.249 4.470 -0.002 0.000 0.232 326 S C 1.758 176.317 174.600 -0.068 0.000 1.041 326 S CA 0.979 59.173 58.200 -0.011 0.000 1.026 326 S CB -0.223 62.979 63.200 0.002 0.000 0.845 326 S HN 0.460 nan 8.310 nan 0.000 0.465 327 R N 0.572 121.003 120.500 -0.114 0.000 2.091 327 R HA 0.032 4.371 4.340 -0.002 0.000 0.238 327 R C 1.466 177.539 176.300 -0.377 0.000 1.136 327 R CA 0.523 56.447 56.100 -0.294 0.000 0.959 327 R CB -1.194 28.800 30.300 -0.510 0.000 0.856 327 R HN 0.405 nan 8.270 nan 0.000 0.437 733 H N 0.790 119.829 119.070 -0.051 0.000 2.357 733 H HA 0.097 4.660 4.556 0.012 0.000 0.301 733 H C 2.214 177.479 175.328 -0.105 0.000 1.082 733 H CA 1.716 57.677 56.048 -0.145 0.000 1.342 733 H CB -0.606 29.165 29.762 0.014 0.000 1.389 733 H HN 0.532 nan 8.280 nan 0.000 0.511 734 A N 1.060 123.935 122.820 0.091 0.000 1.902 734 A HA -0.117 4.202 4.320 -0.002 0.000 0.217 734 A C 2.731 180.336 177.584 0.036 0.000 1.181 734 A CA 1.126 53.211 52.037 0.080 0.000 0.623 734 A CB -0.871 18.207 19.000 0.129 0.000 0.818 734 A HN 0.263 nan 8.150 nan 0.000 0.443 735 L N -0.891 120.344 121.223 0.019 0.000 2.017 735 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 735 L C 2.646 179.472 176.870 -0.074 0.000 1.073 735 L CA 1.826 56.662 54.840 -0.007 0.000 0.745 735 L CB -0.389 41.682 42.059 0.021 0.000 0.894 735 L HN 0.330 nan 8.230 nan 0.000 0.432 736 K N -0.126 120.169 120.400 -0.176 0.000 2.032 736 K HA -0.218 4.101 4.320 -0.002 0.000 0.209 736 K C 2.043 178.595 176.600 -0.080 0.000 1.048 736 K CA 1.727 57.909 56.287 -0.174 0.000 0.927 736 K CB -0.090 32.222 32.500 -0.313 0.000 0.712 736 K HN 0.341 nan 8.250 nan 0.000 0.441 737 E N 0.070 120.240 120.200 -0.050 0.000 2.077 737 E HA -0.196 4.153 4.350 -0.002 0.000 0.193 737 E C 2.023 178.614 176.600 -0.014 0.000 0.989 737 E CA 1.029 57.418 56.400 -0.018 0.000 0.800 737 E CB -0.104 29.598 29.700 0.003 0.000 0.746 737 E HN 0.336 nan 8.360 nan 0.000 0.452 738 A N 1.253 124.065 122.820 -0.013 0.000 1.877 738 A HA -0.174 4.145 4.320 -0.002 0.000 0.216 738 A C 2.198 179.771 177.584 -0.019 0.000 1.186 738 A CA 1.144 53.174 52.037 -0.012 0.000 0.620 738 A CB -0.707 18.286 19.000 -0.012 0.000 0.822 738 A HN 0.144 nan 8.150 nan 0.000 0.443 739 L N -0.181 121.027 121.223 -0.025 0.000 2.191 739 L HA -0.163 4.176 4.340 -0.002 0.000 0.212 739 L C 2.776 179.634 176.870 -0.020 0.000 1.103 739 L CA 1.260 56.086 54.840 -0.024 0.000 0.769 739 L CB -0.305 41.737 42.059 -0.029 0.000 0.908 739 L HN 0.332 nan 8.230 nan 0.000 0.438 740 S N -0.180 115.508 115.700 -0.020 0.000 2.368 740 S HA -0.102 4.367 4.470 -0.002 0.000 0.225 740 S C 1.927 176.521 174.600 -0.010 0.000 1.030 740 S CA 0.968 59.160 58.200 -0.014 0.000 0.999 740 S CB -0.077 63.116 63.200 -0.013 0.000 0.844 740 S HN 0.254 nan 8.310 nan 0.000 0.459 741 I N 1.470 122.034 120.570 -0.010 0.000 2.353 741 I HA 0.025 4.194 4.170 -0.002 0.000 0.248 741 I C 1.046 177.157 176.117 -0.010 0.000 1.119 741 I CA 1.054 62.350 61.300 -0.008 0.000 1.417 741 I CB -0.735 37.261 38.000 -0.006 0.000 1.078 741 I HN 0.233 nan 8.210 nan 0.000 0.421 742 I N 2.028 122.590 120.570 -0.013 0.000 2.426 742 I HA 0.051 4.220 4.170 -0.002 0.000 0.282 742 I C 1.386 177.495 176.117 -0.013 0.000 1.064 742 I CA -0.401 60.891 61.300 -0.015 0.000 2.047 742 I CB -1.044 36.945 38.000 -0.018 0.000 1.497 742 I HN 0.033 nan 8.210 nan 0.000 0.899 743 G N 0.000 108.794 108.800 -0.011 0.000 5.446 743 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 743 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 743 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 743 G HN 0.000 nan 8.290 nan 0.000 0.925