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 1v0y_1_A DATA FIRST_RESID 6 DATA SEQUENCE SATPHLDAVE QTLRQVSPGL EGDVWERTSG NKLDGSAADP SDWLLQTPGc DATA SEQUENCE WGDDKcADRV GTKRLLAKMT ENIGNATRTV DISTLAPFPN GAFQDAIVAG DATA SEQUENCE LKESAAKGNK LKVRILVGAA PXXXXXVIPS KYRDELTAKL GKAAENITLN DATA SEQUENCE VASMTTSKTA FSWNHSKILV VDGQSALTGG INSWKDDYLD TTHPVSDVDL DATA SEQUENCE ALTGPAAGSA GRYLDTLWTW TcQNKSNIAS VWFAASGNAG cMPTMHKDTN DATA SEQUENCE PKASPATGNV PVIAVGGLGV GIKDVDPKST FRPDLXXXPT ASDTKcVXVG DATA SEQUENCE LHDNTNADRD YDTVNPEESA LRALVASAKG HIEISQQDLN ATcPPLPRYD DATA SEQUENCE IRLYDALAAK MAAGVKVRIV VSDPANRXXX XXXGYSQIKS LSEISDTLRN DATA SEQUENCE RLANITGGQQ AXAKTAMcSN LQLATFRSSP NGKWADGHPY AQHHKLVSVD DATA SEQUENCE SSTFYIGSKN LYPSWLQDFG YIVESPEAAK QLDAKLLDPQ WKYSQETATV DATA SEQUENCE DYARGIcNA 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.593 174.600 -0.011 0.000 1.055 6 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 6 S CB 0.000 63.187 63.200 -0.021 0.000 0.593 7 A N 1.828 124.646 122.820 -0.004 0.000 2.119 7 A HA 0.234 4.556 4.320 0.002 0.000 0.217 7 A C 1.221 178.812 177.584 0.013 0.000 1.153 7 A CA 1.597 53.636 52.037 0.003 0.000 0.692 7 A CB -0.593 18.408 19.000 0.001 0.000 0.799 7 A HN 1.526 nan 8.150 nan 0.000 0.458 8 T N -3.581 110.977 114.554 0.007 0.000 3.532 8 T HA 0.373 4.725 4.350 0.002 0.000 0.241 8 T C -1.792 172.911 174.700 0.004 0.000 1.238 8 T CA -0.998 61.116 62.100 0.023 0.000 1.405 8 T CB 1.102 69.977 68.868 0.011 0.000 0.971 8 T HN 0.163 nan 8.240 nan 0.000 0.640 9 P HA -0.123 nan 4.420 nan 0.000 0.220 9 P C 0.785 177.980 177.300 -0.175 0.000 1.148 9 P CA 1.259 64.274 63.100 -0.142 0.000 0.803 9 P CB 0.115 31.673 31.700 -0.236 0.000 0.782 10 H N -0.278 118.766 119.070 -0.043 0.000 2.317 10 H HA 0.074 4.631 4.556 0.002 0.000 0.304 10 H C 2.247 177.542 175.328 -0.055 0.000 1.067 10 H CA 0.959 56.977 56.048 -0.051 0.000 1.352 10 H CB -1.005 28.725 29.762 -0.054 0.000 1.398 10 H HN -0.019 nan 8.280 nan 0.000 0.510 11 L N 0.458 121.728 121.223 0.080 0.000 2.131 11 L HA -0.175 4.166 4.340 0.002 0.000 0.210 11 L C 1.615 178.486 176.870 0.001 0.000 1.092 11 L CA 0.989 55.841 54.840 0.020 0.000 0.759 11 L CB -0.254 41.810 42.059 0.008 0.000 0.903 11 L HN 0.302 nan 8.230 nan 0.000 0.435 12 D N 0.382 120.779 120.400 -0.005 0.000 2.117 12 D HA -0.156 4.486 4.640 0.002 0.000 0.197 12 D C 2.243 178.523 176.300 -0.033 0.000 0.987 12 D CA 1.530 55.521 54.000 -0.015 0.000 0.829 12 D CB -0.016 40.769 40.800 -0.025 0.000 0.961 12 D HN 0.303 nan 8.370 nan 0.000 0.460 13 A N 0.442 123.234 122.820 -0.046 0.000 1.873 13 A HA -0.119 4.202 4.320 0.002 0.000 0.215 13 A C 2.520 180.057 177.584 -0.078 0.000 1.186 13 A CA 1.233 53.235 52.037 -0.059 0.000 0.616 13 A CB -0.786 18.176 19.000 -0.064 0.000 0.823 13 A HN 0.134 nan 8.150 nan 0.000 0.442 14 V N 0.281 120.149 119.914 -0.077 0.000 2.287 14 V HA -0.309 3.812 4.120 0.002 0.000 0.248 14 V C 2.561 178.537 176.094 -0.196 0.000 1.053 14 V CA 2.428 64.653 62.300 -0.126 0.000 1.027 14 V CB -0.809 30.956 31.823 -0.097 0.000 0.646 14 V HN 0.799 nan 8.190 nan 0.000 0.447 15 E N -0.245 119.876 120.200 -0.132 0.000 2.085 15 E HA -0.291 4.060 4.350 0.002 0.000 0.194 15 E C 2.290 178.795 176.600 -0.158 0.000 0.994 15 E CA 1.649 57.970 56.400 -0.130 0.000 0.801 15 E CB -0.120 29.605 29.700 0.041 0.000 0.743 15 E HN 0.675 nan 8.360 nan 0.000 0.453 16 Q N -0.416 119.326 119.800 -0.098 0.000 2.124 16 Q HA -0.123 4.219 4.340 0.002 0.000 0.202 16 Q C 2.242 178.165 176.000 -0.130 0.000 0.977 16 Q CA 1.837 57.595 55.803 -0.076 0.000 0.850 16 Q CB -0.011 28.700 28.738 -0.045 0.000 0.901 16 Q HN 0.321 nan 8.270 nan 0.000 0.429 17 T N 1.600 116.046 114.554 -0.180 0.000 2.708 17 T HA -0.099 4.252 4.350 0.002 0.000 0.266 17 T C 1.884 176.358 174.700 -0.377 0.000 1.037 17 T CA 0.890 62.850 62.100 -0.233 0.000 1.146 17 T CB -0.182 68.552 68.868 -0.222 0.000 0.865 17 T HN 0.195 nan 8.240 nan 0.000 0.435 18 L N 0.336 121.221 121.223 -0.563 0.000 2.141 18 L HA 0.002 4.343 4.340 0.002 0.000 0.209 18 L C 2.755 179.261 176.870 -0.607 0.000 1.094 18 L CA 1.123 55.410 54.840 -0.921 0.000 0.763 18 L CB -0.456 40.514 42.059 -1.815 0.000 0.908 18 L HN 0.136 nan 8.230 nan 0.000 0.437 19 R N -0.168 120.157 120.500 -0.292 0.000 2.193 19 R HA -0.158 4.183 4.340 0.002 0.000 0.213 19 R C 2.268 178.575 176.300 0.011 0.000 1.055 19 R CA 0.747 56.893 56.100 0.077 0.000 0.995 19 R CB 0.144 30.548 30.300 0.174 0.000 0.893 19 R HN 0.202 nan 8.270 nan 0.000 0.459 20 Q N -0.385 119.365 119.800 -0.084 0.000 2.163 20 Q HA -0.022 4.319 4.340 0.002 0.000 0.198 20 Q C 1.703 177.618 176.000 -0.142 0.000 0.954 20 Q CA 1.347 57.121 55.803 -0.048 0.000 0.851 20 Q CB 0.243 28.976 28.738 -0.009 0.000 0.928 20 Q HN 0.155 nan 8.270 nan 0.000 0.459 21 V N -0.533 119.140 119.914 -0.401 0.000 2.302 21 V HA -0.028 4.094 4.120 0.002 0.000 0.243 21 V C 0.704 176.641 176.094 -0.262 0.000 1.036 21 V CA 1.669 63.578 62.300 -0.652 0.000 1.020 21 V CB 0.010 31.306 31.823 -0.878 0.000 0.657 21 V HN 0.210 nan 8.190 nan 0.000 0.453 22 S N 0.122 115.740 115.700 -0.136 0.000 2.327 22 S HA 0.269 4.740 4.470 0.002 0.000 0.203 22 S C -1.730 173.047 174.600 0.295 0.000 1.326 22 S CA -0.636 57.605 58.200 0.068 0.000 1.248 22 S CB 1.028 64.280 63.200 0.087 0.000 1.199 22 S HN 0.418 nan 8.310 nan 0.000 0.422 23 P HA -0.075 nan 4.420 nan 0.000 0.217 23 P C 1.575 178.964 177.300 0.149 0.000 1.150 23 P CA 1.111 64.349 63.100 0.230 0.000 0.832 23 P CB -0.154 31.629 31.700 0.137 0.000 0.787 24 G N -0.205 108.661 108.800 0.110 0.000 2.679 24 G HA2 -0.070 3.892 3.960 0.002 0.000 0.212 24 G HA3 -0.070 3.892 3.960 0.002 0.000 0.212 24 G C 1.427 176.356 174.900 0.049 0.000 1.137 24 G CA 0.084 45.221 45.100 0.062 0.000 0.787 24 G HN 0.253 nan 8.290 nan 0.000 0.534 25 L N -0.083 121.199 121.223 0.098 0.000 2.640 25 L HA 0.256 4.598 4.340 0.002 0.000 0.230 25 L C 0.940 177.721 176.870 -0.149 0.000 1.123 25 L CA -0.190 54.690 54.840 0.067 0.000 0.900 25 L CB 0.181 42.351 42.059 0.185 0.000 1.146 25 L HN 0.213 nan 8.230 nan 0.000 0.484 26 E N 0.703 120.700 120.200 -0.338 0.000 2.366 26 E HA 0.265 4.616 4.350 0.002 0.000 0.266 26 E C 1.097 177.389 176.600 -0.513 0.000 1.015 26 E CA 0.875 56.702 56.400 -0.955 0.000 0.906 26 E CB 0.559 29.763 29.700 -0.826 0.000 0.979 26 E HN 0.288 nan 8.360 nan 0.000 0.443 27 G N 4.652 113.146 108.800 -0.510 0.000 2.345 27 G HA2 -0.255 3.706 3.960 0.002 0.000 0.218 27 G HA3 -0.255 3.706 3.960 0.002 0.000 0.218 27 G C 0.698 175.536 174.900 -0.103 0.000 1.058 27 G CA 0.333 45.294 45.100 -0.232 0.000 0.632 27 G HN 0.654 nan 8.290 nan 0.000 0.508 28 D N -0.117 120.235 120.400 -0.080 0.000 2.566 28 D HA 0.210 4.852 4.640 0.002 0.000 0.253 28 D C 2.443 178.827 176.300 0.141 0.000 0.992 28 D CA 1.415 55.433 54.000 0.029 0.000 0.940 28 D CB 0.143 40.957 40.800 0.023 0.000 1.095 28 D HN 0.335 nan 8.370 nan 0.000 0.480 29 V N 0.660 120.670 119.914 0.160 0.000 3.431 29 V HA 0.104 4.226 4.120 0.002 0.000 0.253 29 V C 0.449 176.763 176.094 0.367 0.000 1.184 29 V CA 0.167 62.667 62.300 0.333 0.000 1.104 29 V CB 0.488 32.486 31.823 0.292 0.000 0.799 29 V HN 0.270 nan 8.190 nan 0.000 0.462 30 W N 0.382 121.742 121.300 0.100 0.000 3.031 30 W HA 0.827 5.489 4.660 0.003 0.000 0.337 30 W C -1.223 175.335 176.519 0.065 0.000 1.187 30 W CA -0.865 56.515 57.345 0.057 0.000 1.166 30 W CB 1.970 31.429 29.460 -0.003 0.000 1.437 30 W HN 0.065 nan 8.180 nan 0.000 0.551 31 E N 2.233 122.517 120.200 0.141 0.000 2.481 31 E HA 0.242 4.594 4.350 0.002 0.000 0.301 31 E C -1.729 174.948 176.600 0.129 0.000 0.948 31 E CA -0.632 55.715 56.400 -0.088 0.000 0.804 31 E CB 2.361 32.021 29.700 -0.068 0.000 1.265 31 E HN 0.596 nan 8.360 nan 0.000 0.406 32 R N 2.604 123.173 120.500 0.115 0.000 2.254 32 R HA 0.461 4.802 4.340 0.002 0.000 0.318 32 R C -0.671 175.658 176.300 0.049 0.000 1.031 32 R CA 0.198 56.375 56.100 0.128 0.000 0.905 32 R CB 0.968 31.366 30.300 0.163 0.000 1.050 32 R HN 0.601 nan 8.270 nan 0.000 0.456 33 T N 0.204 114.780 114.554 0.037 0.000 2.916 33 T HA 0.586 4.938 4.350 0.002 0.000 0.292 33 T C -0.305 174.389 174.700 -0.011 0.000 1.064 33 T CA -0.833 61.272 62.100 0.010 0.000 1.011 33 T CB 1.718 70.593 68.868 0.011 0.000 1.152 33 T HN 0.586 nan 8.240 nan 0.000 0.510 34 S N -0.953 114.737 115.700 -0.016 0.000 2.715 34 S HA 0.773 5.244 4.470 0.002 0.000 0.307 34 S C 1.013 175.593 174.600 -0.033 0.000 1.119 34 S CA -0.268 57.916 58.200 -0.028 0.000 0.937 34 S CB 0.929 64.118 63.200 -0.018 0.000 1.150 34 S HN 2.464 nan 8.310 nan 0.000 0.521 35 G N 0.827 109.603 108.800 -0.040 0.000 2.136 35 G HA2 -0.204 3.758 3.960 0.002 0.000 0.242 35 G HA3 -0.204 3.758 3.960 0.002 0.000 0.242 35 G C -0.130 174.740 174.900 -0.051 0.000 0.989 35 G CA -0.058 45.020 45.100 -0.038 0.000 0.682 35 G HN 0.744 nan 8.290 nan 0.000 0.522 36 N N 0.048 118.702 118.700 -0.077 0.000 2.413 36 N HA 0.548 5.290 4.740 0.002 0.000 0.266 36 N C -0.094 175.350 175.510 -0.111 0.000 1.238 36 N CA 0.002 52.990 53.050 -0.104 0.000 0.972 36 N CB 1.132 39.523 38.487 -0.160 0.000 1.210 36 N HN 0.409 nan 8.380 nan 0.000 0.547 37 K N 0.824 121.151 120.400 -0.122 0.000 2.513 37 K HA 0.327 4.648 4.320 0.002 0.000 0.251 37 K C -1.072 175.429 176.600 -0.165 0.000 0.939 37 K CA -0.530 55.684 56.287 -0.121 0.000 0.793 37 K CB 1.259 33.721 32.500 -0.064 0.000 1.241 37 K HN 0.383 nan 8.250 nan 0.000 0.431 38 L N 3.150 124.222 121.223 -0.252 0.000 2.410 38 L HA 0.075 4.416 4.340 0.002 0.000 0.273 38 L C 0.248 177.076 176.870 -0.070 0.000 1.144 38 L CA -0.043 54.594 54.840 -0.339 0.000 0.863 38 L CB 0.407 41.907 42.059 -0.931 0.000 1.140 38 L HN 0.616 nan 8.230 nan 0.000 0.463 39 D N 3.319 123.767 120.400 0.080 0.000 2.741 39 D HA 0.230 4.872 4.640 0.002 0.000 0.233 39 D C 0.431 176.860 176.300 0.215 0.000 1.160 39 D CA -0.084 53.991 54.000 0.125 0.000 1.003 39 D CB 0.360 41.221 40.800 0.102 0.000 1.064 39 D HN 0.549 nan 8.370 nan 0.000 0.503 40 G N 0.056 109.010 108.800 0.256 0.000 2.535 40 G HA2 0.442 4.403 3.960 0.002 0.000 0.303 40 G HA3 0.442 4.403 3.960 0.002 0.000 0.303 40 G C 0.018 175.003 174.900 0.141 0.000 1.237 40 G CA -0.515 44.734 45.100 0.249 0.000 0.986 40 G HN 0.344 nan 8.290 nan 0.000 0.494 41 S N -1.166 114.597 115.700 0.106 0.000 2.672 41 S HA 0.540 5.011 4.470 0.002 0.000 0.276 41 S C 1.528 176.169 174.600 0.068 0.000 1.207 41 S CA 0.199 58.443 58.200 0.073 0.000 1.002 41 S CB 1.580 64.814 63.200 0.056 0.000 0.998 41 S HN 1.213 nan 8.310 nan 0.000 0.542 42 A N 1.475 124.327 122.820 0.053 0.000 1.933 42 A HA 0.149 4.471 4.320 0.002 0.000 0.218 42 A C 2.315 179.925 177.584 0.043 0.000 1.175 42 A CA 1.741 53.806 52.037 0.046 0.000 0.628 42 A CB -1.603 17.419 19.000 0.037 0.000 0.814 42 A HN 1.340 nan 8.150 nan 0.000 0.444 43 A N -1.619 121.224 122.820 0.039 0.000 1.968 43 A HA 0.060 4.381 4.320 0.002 0.000 0.217 43 A C 0.852 178.457 177.584 0.035 0.000 1.169 43 A CA 1.590 53.647 52.037 0.033 0.000 0.638 43 A CB -0.029 18.988 19.000 0.029 0.000 0.812 43 A HN 0.352 nan 8.150 nan 0.000 0.446 44 D N -2.174 118.250 120.400 0.041 0.000 2.472 44 D HA 0.263 4.905 4.640 0.002 0.000 0.248 44 D C -2.361 173.971 176.300 0.053 0.000 1.271 44 D CA -1.518 52.503 54.000 0.035 0.000 0.888 44 D CB 1.225 42.038 40.800 0.021 0.000 1.337 44 D HN -0.012 nan 8.370 nan 0.000 0.526 45 P HA -0.090 nan 4.420 nan 0.000 0.226 45 P C 1.157 178.583 177.300 0.209 0.000 1.153 45 P CA 0.637 63.822 63.100 0.141 0.000 0.777 45 P CB 0.150 31.930 31.700 0.133 0.000 0.794 46 S N -0.030 115.712 115.700 0.070 0.000 2.561 46 S HA -0.084 4.387 4.470 0.002 0.000 0.225 46 S C 1.265 175.585 174.600 -0.466 0.000 0.977 46 S CA 0.535 58.657 58.200 -0.130 0.000 0.926 46 S CB -1.136 61.985 63.200 -0.132 0.000 0.769 46 S HN 0.141 nan 8.310 nan 0.000 0.533 47 D N 1.539 121.835 120.400 -0.174 0.000 2.324 47 D HA -0.077 4.564 4.640 0.002 0.000 0.235 47 D C 1.522 177.780 176.300 -0.069 0.000 1.095 47 D CA -0.248 53.662 54.000 -0.150 0.000 0.871 47 D CB -0.979 39.799 40.800 -0.037 0.000 0.906 47 D HN 0.782 nan 8.370 nan 0.000 0.522 48 W N -0.076 121.252 121.300 0.047 0.000 2.465 48 W HA 0.042 4.703 4.660 0.002 0.000 0.268 48 W C -0.021 176.535 176.519 0.062 0.000 1.242 48 W CA -0.506 56.871 57.345 0.053 0.000 1.248 48 W CB -0.719 28.773 29.460 0.054 0.000 1.118 48 W HN -0.034 nan 8.180 nan 0.000 0.587 49 L N 2.732 123.478 121.223 -0.794 0.000 2.356 49 L HA 0.247 4.588 4.340 0.002 0.000 0.282 49 L C 0.024 176.748 176.870 -0.243 0.000 1.132 49 L CA -0.230 54.169 54.840 -0.736 0.000 0.923 49 L CB -0.043 41.305 42.059 -1.185 0.000 1.278 49 L HN -0.061 nan 8.230 nan 0.000 0.436 50 L N 5.989 127.190 121.223 -0.036 0.000 2.536 50 L HA 0.212 4.553 4.340 0.002 0.000 0.242 50 L C 0.643 177.544 176.870 0.051 0.000 1.280 50 L CA -0.293 54.562 54.840 0.025 0.000 1.221 50 L CB -0.363 41.741 42.059 0.075 0.000 1.449 50 L HN 0.669 nan 8.230 nan 0.000 0.405 51 Q N 0.029 119.857 119.800 0.046 0.000 2.394 51 Q HA 0.378 4.719 4.340 0.002 0.000 0.248 51 Q C -0.253 175.802 176.000 0.092 0.000 0.992 51 Q CA -0.301 55.567 55.803 0.109 0.000 0.888 51 Q CB 1.683 30.521 28.738 0.167 0.000 1.257 51 Q HN 0.162 nan 8.270 nan 0.000 0.462 52 T N 0.548 115.165 114.554 0.105 0.000 2.933 52 T HA 0.371 4.722 4.350 0.002 0.000 0.305 52 T C -2.311 172.433 174.700 0.073 0.000 1.092 52 T CA -1.867 60.284 62.100 0.086 0.000 1.008 52 T CB 1.707 70.652 68.868 0.129 0.000 1.102 52 T HN 0.581 nan 8.240 nan 0.000 0.469 53 P HA 0.197 nan 4.420 nan 0.000 0.231 53 P C 0.837 178.111 177.300 -0.043 0.000 1.168 53 P CA 0.882 63.982 63.100 -0.001 0.000 0.779 53 P CB -0.238 31.457 31.700 -0.009 0.000 0.844 54 G N 1.163 109.886 108.800 -0.128 0.000 2.351 54 G HA2 -0.221 3.741 3.960 0.002 0.000 0.297 54 G HA3 -0.221 3.741 3.960 0.002 0.000 0.297 54 G C 0.226 175.045 174.900 -0.136 0.000 1.054 54 G CA -0.039 44.981 45.100 -0.134 0.000 1.123 54 G HN 0.625 nan 8.290 nan 0.000 0.512 55 c N -2.114 116.319 118.600 -0.277 0.000 3.290 55 c HA 0.600 5.172 4.570 0.002 0.000 0.206 55 c C 0.629 174.661 174.090 -0.096 0.000 1.639 55 c CA -2.173 54.105 56.329 -0.085 0.000 1.408 55 c CB -1.392 41.127 42.510 0.016 0.000 2.197 55 c HN 0.496 nan 8.230 nan 0.000 0.508 56 W N 1.200 122.540 121.300 0.067 0.000 2.223 56 W HA 0.447 5.108 4.660 0.001 0.000 0.334 56 W C 1.448 177.924 176.519 -0.071 0.000 1.334 56 W CA 1.978 59.325 57.345 0.003 0.000 1.246 56 W CB 0.335 29.861 29.460 0.109 0.000 1.184 56 W HN 1.038 nan 8.180 nan 0.000 0.563 57 G N 1.731 110.469 108.800 -0.105 0.000 2.199 57 G HA2 -0.308 3.653 3.960 0.002 0.000 0.254 57 G HA3 -0.308 3.653 3.960 0.002 0.000 0.254 57 G C -0.445 174.387 174.900 -0.113 0.000 0.982 57 G CA 0.104 45.092 45.100 -0.186 0.000 0.632 57 G HN 0.523 nan 8.290 nan 0.000 0.529 58 D N 0.829 121.197 120.400 -0.054 0.000 2.462 58 D HA 0.461 5.103 4.640 0.002 0.000 0.245 58 D C 1.145 177.514 176.300 0.115 0.000 1.122 58 D CA -0.078 53.943 54.000 0.035 0.000 0.864 58 D CB 0.802 41.642 40.800 0.067 0.000 1.098 58 D HN 0.108 nan 8.370 nan 0.000 0.541 59 D N 2.790 123.248 120.400 0.096 0.000 2.378 59 D HA -0.138 4.503 4.640 0.002 0.000 0.222 59 D C 0.757 177.262 176.300 0.342 0.000 0.980 59 D CA 0.794 54.922 54.000 0.214 0.000 0.907 59 D CB 0.122 40.976 40.800 0.090 0.000 0.899 59 D HN 0.380 nan 8.370 nan 0.000 0.527 60 K N -0.824 119.698 120.400 0.203 0.000 2.379 60 K HA 0.127 4.448 4.320 0.002 0.000 0.194 60 K C 0.346 176.988 176.600 0.070 0.000 1.031 60 K CA 0.172 56.531 56.287 0.121 0.000 1.037 60 K CB 0.032 32.567 32.500 0.058 0.000 0.824 60 K HN 0.122 nan 8.250 nan 0.000 0.516 61 c N 1.411 120.102 118.600 0.151 0.000 4.056 61 c HA -0.236 4.335 4.570 0.002 0.000 0.302 61 c C 1.755 175.841 174.090 -0.007 0.000 1.356 61 c CA 0.065 56.437 56.329 0.072 0.000 2.074 61 c CB -2.003 40.454 42.510 -0.087 0.000 1.328 61 c HN 0.638 nan 8.230 nan 0.000 0.684 62 A N 0.251 123.080 122.820 0.016 0.000 1.872 62 A HA 0.045 4.366 4.320 0.002 0.000 0.214 62 A C 1.140 178.720 177.584 -0.005 0.000 1.187 62 A CA 1.870 53.906 52.037 -0.001 0.000 0.614 62 A CB -0.205 18.802 19.000 0.011 0.000 0.826 62 A HN 0.801 nan 8.150 nan 0.000 0.442 63 D N 0.079 120.485 120.400 0.009 0.000 2.485 63 D HA 0.269 4.910 4.640 0.002 0.000 0.229 63 D C -0.394 175.910 176.300 0.006 0.000 1.101 63 D CA -0.363 53.642 54.000 0.009 0.000 0.906 63 D CB 0.093 40.906 40.800 0.023 0.000 1.019 63 D HN 0.179 nan 8.370 nan 0.000 0.516 64 R N 3.147 123.640 120.500 -0.012 0.000 3.701 64 R HA 0.091 4.432 4.340 0.002 0.000 0.210 64 R C 1.606 177.901 176.300 -0.008 0.000 1.598 64 R CA -0.165 55.923 56.100 -0.019 0.000 1.427 64 R CB 0.321 30.596 30.300 -0.042 0.000 1.339 64 R HN 0.325 nan 8.270 nan 0.000 0.720 65 V N -1.065 118.855 119.914 0.010 0.000 2.594 65 V HA -0.082 4.040 4.120 0.002 0.000 0.253 65 V C 1.813 177.917 176.094 0.018 0.000 1.069 65 V CA 1.977 64.288 62.300 0.019 0.000 1.082 65 V CB -0.458 31.388 31.823 0.038 0.000 0.680 65 V HN 0.549 nan 8.190 nan 0.000 0.469 66 G N 0.314 109.125 108.800 0.018 0.000 2.394 66 G HA2 -0.147 3.815 3.960 0.002 0.000 0.214 66 G HA3 -0.147 3.815 3.960 0.002 0.000 0.214 66 G C 1.550 176.458 174.900 0.013 0.000 1.176 66 G CA 1.267 46.381 45.100 0.023 0.000 0.786 66 G HN 0.479 nan 8.290 nan 0.000 0.533 67 T N 1.185 115.738 114.554 -0.002 0.000 2.684 67 T HA -0.109 4.242 4.350 0.002 0.000 0.267 67 T C 2.318 176.996 174.700 -0.038 0.000 1.036 67 T CA 1.557 63.642 62.100 -0.025 0.000 1.148 67 T CB -0.183 68.655 68.868 -0.050 0.000 0.863 67 T HN 0.299 nan 8.240 nan 0.000 0.436 68 K N 0.624 121.007 120.400 -0.029 0.000 2.009 68 K HA -0.137 4.184 4.320 0.002 0.000 0.210 68 K C 2.557 179.150 176.600 -0.011 0.000 1.049 68 K CA 1.441 57.713 56.287 -0.026 0.000 0.929 68 K CB -0.189 32.302 32.500 -0.016 0.000 0.714 68 K HN 0.067 nan 8.250 nan 0.000 0.440 69 R N 1.722 122.224 120.500 0.002 0.000 2.081 69 R HA -0.124 4.218 4.340 0.002 0.000 0.235 69 R C 2.140 178.453 176.300 0.022 0.000 1.131 69 R CA 1.150 57.259 56.100 0.014 0.000 0.960 69 R CB -0.772 29.538 30.300 0.016 0.000 0.856 69 R HN 0.191 nan 8.270 nan 0.000 0.436 70 L N 0.123 121.360 121.223 0.022 0.000 2.012 70 L HA -0.085 4.256 4.340 0.002 0.000 0.210 70 L C 1.966 178.859 176.870 0.039 0.000 1.073 70 L CA 1.831 56.696 54.840 0.042 0.000 0.748 70 L CB -0.411 41.679 42.059 0.052 0.000 0.891 70 L HN 0.317 nan 8.230 nan 0.000 0.431 71 L N -0.750 120.470 121.223 -0.005 0.000 2.109 71 L HA -0.088 4.253 4.340 0.002 0.000 0.207 71 L C 2.684 179.560 176.870 0.010 0.000 1.086 71 L CA 0.930 55.760 54.840 -0.017 0.000 0.760 71 L CB -0.901 41.102 42.059 -0.094 0.000 0.910 71 L HN 0.383 nan 8.230 nan 0.000 0.437 72 A N 0.215 123.041 122.820 0.009 0.000 1.898 72 A HA -0.235 4.086 4.320 0.002 0.000 0.216 72 A C 2.310 179.915 177.584 0.036 0.000 1.181 72 A CA 1.890 53.938 52.037 0.019 0.000 0.620 72 A CB -0.343 18.666 19.000 0.016 0.000 0.819 72 A HN 0.199 nan 8.150 nan 0.000 0.442 73 K N -0.194 120.233 120.400 0.046 0.000 2.097 73 K HA 0.027 4.348 4.320 0.002 0.000 0.205 73 K C 1.884 178.525 176.600 0.068 0.000 1.050 73 K CA 1.680 58.003 56.287 0.060 0.000 0.938 73 K CB -0.497 32.046 32.500 0.071 0.000 0.718 73 K HN 0.514 nan 8.250 nan 0.000 0.442 74 M N -0.298 119.346 119.600 0.074 0.000 2.080 74 M HA -0.181 4.300 4.480 0.002 0.000 0.260 74 M C 1.953 178.296 176.300 0.072 0.000 1.068 74 M CA 2.282 57.633 55.300 0.085 0.000 1.109 74 M CB -0.629 32.037 32.600 0.109 0.000 1.342 74 M HN 0.084 nan 8.290 nan 0.000 0.405 75 T N -0.287 114.302 114.554 0.059 0.000 2.777 75 T HA -0.175 4.177 4.350 0.002 0.000 0.266 75 T C 1.646 176.373 174.700 0.045 0.000 1.040 75 T CA 1.525 63.654 62.100 0.049 0.000 1.141 75 T CB -0.281 68.608 68.868 0.035 0.000 0.868 75 T HN 0.479 nan 8.240 nan 0.000 0.444 76 E N 1.016 121.243 120.200 0.045 0.000 2.058 76 E HA -0.225 4.127 4.350 0.002 0.000 0.194 76 E C 2.013 178.642 176.600 0.047 0.000 0.997 76 E CA 1.336 57.761 56.400 0.043 0.000 0.801 76 E CB -0.049 29.678 29.700 0.044 0.000 0.746 76 E HN 0.293 nan 8.360 nan 0.000 0.450 77 N N 0.333 119.067 118.700 0.056 0.000 2.142 77 N HA -0.095 4.646 4.740 0.002 0.000 0.186 77 N C 1.895 177.438 175.510 0.056 0.000 1.023 77 N CA 1.022 54.107 53.050 0.059 0.000 0.852 77 N CB -0.162 38.367 38.487 0.070 0.000 0.998 77 N HN 0.262 nan 8.380 nan 0.000 0.424 78 I N -0.029 120.576 120.570 0.058 0.000 2.315 78 I HA -0.112 4.060 4.170 0.002 0.000 0.248 78 I C 2.166 178.309 176.117 0.043 0.000 1.117 78 I CA 1.079 62.411 61.300 0.054 0.000 1.404 78 I CB -0.489 37.548 38.000 0.061 0.000 1.071 78 I HN 0.145 nan 8.210 nan 0.000 0.419 79 G N 0.589 109.413 108.800 0.039 0.000 2.509 79 G HA2 -0.179 3.782 3.960 0.002 0.000 0.218 79 G HA3 -0.179 3.782 3.960 0.002 0.000 0.218 79 G C 1.221 176.138 174.900 0.028 0.000 1.124 79 G CA 0.410 45.529 45.100 0.031 0.000 0.776 79 G HN 0.300 nan 8.290 nan 0.000 0.547 80 N N 0.728 119.447 118.700 0.032 0.000 2.336 80 N HA 0.209 4.951 4.740 0.002 0.000 0.189 80 N C 0.878 176.406 175.510 0.030 0.000 1.113 80 N CA 0.184 53.252 53.050 0.030 0.000 0.858 80 N CB 0.410 38.917 38.487 0.033 0.000 0.970 80 N HN 0.286 nan 8.380 nan 0.000 0.471 81 A N 0.441 123.280 122.820 0.031 0.000 2.477 81 A HA 0.248 4.570 4.320 0.002 0.000 0.246 81 A C 1.361 178.958 177.584 0.022 0.000 1.078 81 A CA 0.252 52.307 52.037 0.030 0.000 0.770 81 A CB 0.181 19.201 19.000 0.033 0.000 1.011 81 A HN 0.325 nan 8.150 nan 0.000 0.494 82 T N -0.782 113.783 114.554 0.019 0.000 2.971 82 T HA 0.234 4.586 4.350 0.002 0.000 0.252 82 T C 1.276 175.981 174.700 0.008 0.000 1.022 82 T CA 0.302 62.409 62.100 0.012 0.000 0.980 82 T CB 0.089 68.963 68.868 0.010 0.000 1.044 82 T HN 0.709 nan 8.240 nan 0.000 0.501 83 R N 0.670 121.176 120.500 0.010 0.000 3.059 83 R HA 0.263 4.605 4.340 0.002 0.000 0.161 83 R C 0.072 176.375 176.300 0.005 0.000 0.758 83 R CA 0.818 56.920 56.100 0.003 0.000 1.064 83 R CB 0.729 31.026 30.300 -0.004 0.000 1.538 83 R HN 0.474 nan 8.270 nan 0.000 0.574 84 T N -1.062 113.503 114.554 0.018 0.000 2.903 84 T HA 0.660 5.012 4.350 0.002 0.000 0.299 84 T C -0.759 173.966 174.700 0.040 0.000 1.093 84 T CA -0.695 61.420 62.100 0.024 0.000 1.002 84 T CB 2.588 71.477 68.868 0.034 0.000 1.127 84 T HN -0.141 nan 8.240 nan 0.000 0.488 85 V N 1.940 121.877 119.914 0.038 0.000 2.525 85 V HA 0.596 4.718 4.120 0.002 0.000 0.299 85 V C -1.245 174.885 176.094 0.059 0.000 1.034 85 V CA -0.630 61.703 62.300 0.055 0.000 0.863 85 V CB 1.782 33.639 31.823 0.057 0.000 0.999 85 V HN 1.039 nan 8.190 nan 0.000 0.423 86 D N 4.395 124.841 120.400 0.077 0.000 2.505 86 D HA 0.607 5.248 4.640 0.002 0.000 0.250 86 D C -0.949 175.425 176.300 0.123 0.000 1.164 86 D CA -0.065 53.990 54.000 0.093 0.000 0.870 86 D CB 1.533 42.378 40.800 0.075 0.000 1.160 86 D HN 0.419 nan 8.370 nan 0.000 0.549 87 I N 1.994 122.669 120.570 0.175 0.000 2.498 87 I HA 0.342 4.513 4.170 0.002 0.000 0.290 87 I C 0.027 176.266 176.117 0.203 0.000 1.032 87 I CA -0.694 60.705 61.300 0.165 0.000 1.073 87 I CB 1.987 40.086 38.000 0.166 0.000 1.251 87 I HN 0.248 nan 8.210 nan 0.000 0.426 88 S N 3.403 119.184 115.700 0.134 0.000 2.568 88 S HA 0.893 5.365 4.470 0.002 0.000 0.293 88 S C -0.594 174.026 174.600 0.033 0.000 1.089 88 S CA -0.557 57.707 58.200 0.106 0.000 0.945 88 S CB 2.650 65.915 63.200 0.110 0.000 1.077 88 S HN 0.716 nan 8.310 nan 0.000 0.485 89 T N 0.255 114.809 114.554 -0.000 0.000 2.658 89 T HA 0.484 4.835 4.350 0.002 0.000 0.305 89 T C -2.272 172.407 174.700 -0.036 0.000 1.551 89 T CA -0.586 61.476 62.100 -0.064 0.000 0.985 89 T CB 0.913 69.713 68.868 -0.114 0.000 1.731 89 T HN 0.880 nan 8.240 nan 0.000 0.486 90 L N 2.528 123.736 121.223 -0.026 0.000 2.295 90 L HA 0.886 5.227 4.340 0.002 0.000 0.285 90 L C 0.447 177.433 176.870 0.193 0.000 1.035 90 L CA -0.185 54.726 54.840 0.119 0.000 0.806 90 L CB 0.709 42.894 42.059 0.209 0.000 1.214 90 L HN 0.849 nan 8.230 nan 0.000 0.426 91 A N 6.319 129.163 122.820 0.039 0.000 2.466 91 A HA 0.510 4.831 4.320 0.002 0.000 0.238 91 A C -2.287 175.335 177.584 0.064 0.000 1.074 91 A CA -0.811 51.175 52.037 -0.085 0.000 0.774 91 A CB -0.927 17.920 19.000 -0.255 0.000 1.015 91 A HN 0.676 nan 8.150 nan 0.000 0.498 92 P HA 0.225 nan 4.420 nan 0.000 0.272 92 P C -0.302 176.996 177.300 -0.004 0.000 1.230 92 P CA -0.127 62.911 63.100 -0.104 0.000 0.788 92 P CB 0.176 31.790 31.700 -0.143 0.000 0.949 93 F N 1.073 120.971 119.950 -0.088 0.000 2.626 93 F HA 0.039 4.567 4.527 0.003 0.000 0.354 93 F C -1.235 174.509 175.800 -0.095 0.000 1.168 93 F CA -0.742 57.092 58.000 -0.276 0.000 1.368 93 F CB -1.023 37.510 39.000 -0.779 0.000 1.092 93 F HN 0.236 nan 8.300 nan 0.000 0.612 94 P HA 0.008 nan 4.420 nan 0.000 0.264 94 P C -1.103 176.406 177.300 0.348 0.000 1.183 94 P CA 0.191 63.424 63.100 0.222 0.000 0.763 94 P CB 0.402 32.241 31.700 0.232 0.000 0.807 95 N N 1.089 119.999 118.700 0.351 0.000 2.831 95 N HA 0.612 5.354 4.740 0.002 0.000 0.276 95 N C 0.373 176.067 175.510 0.307 0.000 1.416 95 N CA -0.198 53.037 53.050 0.308 0.000 0.799 95 N CB 0.262 38.895 38.487 0.244 0.000 1.554 95 N HN 0.572 nan 8.380 nan 0.000 0.541 96 G N -0.169 108.746 108.800 0.192 0.000 2.574 96 G HA2 -0.134 3.827 3.960 0.002 0.000 0.282 96 G HA3 -0.134 3.827 3.960 0.002 0.000 0.282 96 G C 0.819 175.768 174.900 0.082 0.000 1.257 96 G CA 1.730 46.903 45.100 0.122 0.000 0.956 96 G HN 1.477 nan 8.290 nan 0.000 0.560 97 A N -1.045 121.759 122.820 -0.026 0.000 2.121 97 A HA 0.409 4.730 4.320 0.002 0.000 0.218 97 A C 2.157 179.692 177.584 -0.081 0.000 1.154 97 A CA 2.054 54.037 52.037 -0.089 0.000 0.679 97 A CB -0.381 18.513 19.000 -0.176 0.000 0.795 97 A HN 0.694 nan 8.150 nan 0.000 0.458 98 F N -0.517 119.464 119.950 0.053 0.000 2.084 98 F HA -0.201 4.327 4.527 0.002 0.000 0.296 98 F C 2.674 178.523 175.800 0.082 0.000 1.111 98 F CA 1.705 59.738 58.000 0.054 0.000 1.224 98 F CB -0.343 38.691 39.000 0.057 0.000 0.991 98 F HN 0.294 nan 8.300 nan 0.000 0.471 99 Q N 0.892 120.883 119.800 0.318 0.000 2.084 99 Q HA -0.197 4.144 4.340 0.002 0.000 0.202 99 Q C 1.576 177.659 176.000 0.138 0.000 0.978 99 Q CA 2.073 58.020 55.803 0.239 0.000 0.844 99 Q CB -0.429 28.455 28.738 0.243 0.000 0.898 99 Q HN 0.263 nan 8.270 nan 0.000 0.426 100 D N 0.007 120.465 120.400 0.097 0.000 2.133 100 D HA -0.197 4.444 4.640 0.002 0.000 0.195 100 D C 1.657 177.986 176.300 0.048 0.000 0.997 100 D CA 1.644 55.674 54.000 0.049 0.000 0.840 100 D CB -0.481 40.331 40.800 0.019 0.000 0.947 100 D HN 0.449 nan 8.370 nan 0.000 0.452 101 A N 0.564 123.421 122.820 0.061 0.000 1.902 101 A HA -0.125 4.197 4.320 0.002 0.000 0.217 101 A C 2.403 180.033 177.584 0.077 0.000 1.181 101 A CA 0.883 52.956 52.037 0.060 0.000 0.623 101 A CB -0.678 18.363 19.000 0.068 0.000 0.818 101 A HN 0.195 nan 8.150 nan 0.000 0.443 102 I N -0.620 120.014 120.570 0.107 0.000 2.226 102 I HA -0.202 3.969 4.170 0.002 0.000 0.245 102 I C 2.342 178.500 176.117 0.070 0.000 1.100 102 I CA 1.045 62.407 61.300 0.104 0.000 1.374 102 I CB -0.275 37.815 38.000 0.149 0.000 1.057 102 I HN 0.150 nan 8.210 nan 0.000 0.413 103 V N 0.937 120.884 119.914 0.055 0.000 2.307 103 V HA -0.279 3.842 4.120 0.002 0.000 0.245 103 V C 2.715 178.822 176.094 0.021 0.000 1.045 103 V CA 1.968 64.283 62.300 0.024 0.000 1.024 103 V CB -0.962 30.866 31.823 0.008 0.000 0.651 103 V HN 0.490 nan 8.190 nan 0.000 0.449 104 A N 0.474 123.309 122.820 0.025 0.000 1.908 104 A HA -0.130 4.191 4.320 0.002 0.000 0.218 104 A C 2.401 179.999 177.584 0.023 0.000 1.181 104 A CA 2.076 54.125 52.037 0.019 0.000 0.627 104 A CB -1.207 17.804 19.000 0.019 0.000 0.818 104 A HN 0.538 nan 8.150 nan 0.000 0.445 105 G N -0.370 108.450 108.800 0.033 0.000 2.402 105 G HA2 -0.109 3.852 3.960 0.002 0.000 0.216 105 G HA3 -0.109 3.852 3.960 0.002 0.000 0.216 105 G C 1.553 176.470 174.900 0.030 0.000 1.162 105 G CA 0.952 46.073 45.100 0.035 0.000 0.777 105 G HN 0.431 nan 8.290 nan 0.000 0.539 106 L N -0.125 121.115 121.223 0.029 0.000 2.046 106 L HA -0.037 4.304 4.340 0.002 0.000 0.208 106 L C 2.955 179.832 176.870 0.012 0.000 1.077 106 L CA 1.203 56.055 54.840 0.021 0.000 0.747 106 L CB -0.285 41.785 42.059 0.018 0.000 0.896 106 L HN 0.164 nan 8.230 nan 0.000 0.432 107 K N -0.086 120.319 120.400 0.009 0.000 2.057 107 K HA -0.238 4.084 4.320 0.002 0.000 0.207 107 K C 2.054 178.658 176.600 0.007 0.000 1.049 107 K CA 1.535 57.825 56.287 0.004 0.000 0.931 107 K CB -0.110 32.391 32.500 0.002 0.000 0.714 107 K HN 0.287 nan 8.250 nan 0.000 0.440 108 E N 0.615 120.821 120.200 0.011 0.000 2.058 108 E HA -0.221 4.130 4.350 0.002 0.000 0.194 108 E C 2.072 178.679 176.600 0.012 0.000 0.997 108 E CA 1.530 57.937 56.400 0.012 0.000 0.801 108 E CB -0.038 29.672 29.700 0.016 0.000 0.746 108 E HN 0.143 nan 8.360 nan 0.000 0.450 109 S N -0.444 115.265 115.700 0.015 0.000 2.383 109 S HA -0.107 4.365 4.470 0.002 0.000 0.227 109 S C 2.017 176.623 174.600 0.009 0.000 1.026 109 S CA 1.196 59.404 58.200 0.014 0.000 0.981 109 S CB -0.282 62.929 63.200 0.018 0.000 0.818 109 S HN 0.431 nan 8.310 nan 0.000 0.472 110 A N 0.990 123.814 122.820 0.006 0.000 1.969 110 A HA 0.289 4.610 4.320 0.002 0.000 0.218 110 A C 2.356 179.941 177.584 0.002 0.000 1.169 110 A CA 1.618 53.656 52.037 0.003 0.000 0.635 110 A CB -1.103 17.896 19.000 -0.001 0.000 0.810 110 A HN 0.770 nan 8.150 nan 0.000 0.445 111 A N -0.420 122.402 122.820 0.003 0.000 2.067 111 A HA 0.001 4.323 4.320 0.002 0.000 0.217 111 A C 1.850 179.436 177.584 0.003 0.000 1.156 111 A CA 1.302 53.340 52.037 0.002 0.000 0.683 111 A CB -0.268 18.734 19.000 0.003 0.000 0.808 111 A HN 0.496 nan 8.150 nan 0.000 0.455 112 K N -1.026 119.377 120.400 0.005 0.000 2.487 112 K HA 0.219 4.541 4.320 0.002 0.000 0.192 112 K C 0.965 177.567 176.600 0.004 0.000 1.027 112 K CA 0.477 56.767 56.287 0.005 0.000 1.054 112 K CB -0.042 32.463 32.500 0.008 0.000 0.824 112 K HN 0.603 nan 8.250 nan 0.000 0.510 113 G N 1.302 110.103 108.800 0.003 0.000 2.141 113 G HA2 -0.210 3.751 3.960 0.002 0.000 0.231 113 G HA3 -0.210 3.751 3.960 0.002 0.000 0.231 113 G C -0.442 174.459 174.900 0.001 0.000 0.984 113 G CA -0.492 44.608 45.100 0.001 0.000 0.660 113 G HN 0.258 nan 8.290 nan 0.000 0.525 114 N N 0.729 119.430 118.700 0.002 0.000 2.518 114 N HA 0.376 5.117 4.740 0.002 0.000 0.283 114 N C -0.061 175.449 175.510 0.000 0.000 1.119 114 N CA 0.129 53.181 53.050 0.002 0.000 0.983 114 N CB 0.912 39.403 38.487 0.005 0.000 1.139 114 N HN 0.335 nan 8.380 nan 0.000 0.465 115 K N 2.272 122.671 120.400 -0.002 0.000 2.265 115 K HA 0.466 4.787 4.320 0.002 0.000 0.267 115 K C -0.487 176.110 176.600 -0.004 0.000 0.994 115 K CA -0.385 55.899 56.287 -0.004 0.000 0.860 115 K CB 1.244 33.740 32.500 -0.006 0.000 1.099 115 K HN 0.296 nan 8.250 nan 0.000 0.448 116 L N 2.790 124.011 121.223 -0.004 0.000 2.342 116 L HA 0.477 4.818 4.340 0.002 0.000 0.271 116 L C -0.214 176.650 176.870 -0.010 0.000 1.008 116 L CA -1.072 53.766 54.840 -0.003 0.000 0.818 116 L CB 1.671 43.732 42.059 0.004 0.000 1.296 116 L HN 0.384 nan 8.230 nan 0.000 0.427 117 K N 1.789 122.180 120.400 -0.015 0.000 2.156 117 K HA 0.686 5.008 4.320 0.002 0.000 0.271 117 K C -1.229 175.355 176.600 -0.026 0.000 0.995 117 K CA -0.627 55.643 56.287 -0.028 0.000 0.890 117 K CB 2.292 34.768 32.500 -0.041 0.000 1.073 117 K HN 0.227 nan 8.250 nan 0.000 0.454 118 V N 3.490 123.382 119.914 -0.035 0.000 2.569 118 V HA 0.375 4.496 4.120 0.002 0.000 0.301 118 V C -0.662 175.406 176.094 -0.044 0.000 1.044 118 V CA -0.915 61.377 62.300 -0.013 0.000 0.874 118 V CB 1.764 33.599 31.823 0.019 0.000 1.002 118 V HN 0.713 nan 8.190 nan 0.000 0.424 119 R N 4.690 125.161 120.500 -0.049 0.000 2.562 119 R HA 0.780 5.121 4.340 0.002 0.000 0.298 119 R C -1.296 175.145 176.300 0.234 0.000 0.961 119 R CA -0.689 55.366 56.100 -0.074 0.000 0.881 119 R CB 2.511 32.534 30.300 -0.462 0.000 1.159 119 R HN 0.605 nan 8.270 nan 0.000 0.450 120 I N 4.164 124.999 120.570 0.443 0.000 2.503 120 I HA 0.218 4.389 4.170 0.002 0.000 0.282 120 I C -1.268 175.224 176.117 0.625 0.000 1.059 120 I CA -0.780 60.805 61.300 0.475 0.000 1.081 120 I CB 1.817 40.065 38.000 0.413 0.000 1.210 120 I HN 0.263 nan 8.210 nan 0.000 0.450 121 L N 8.904 130.423 121.223 0.494 0.000 2.322 121 L HA 0.757 5.098 4.340 0.002 0.000 0.281 121 L C -0.543 176.362 176.870 0.058 0.000 1.014 121 L CA -0.499 54.476 54.840 0.224 0.000 0.815 121 L CB 1.802 43.835 42.059 -0.042 0.000 1.247 121 L HN 0.396 nan 8.230 nan 0.000 0.421 122 V N 1.836 121.705 119.914 -0.074 0.000 2.769 122 V HA 0.984 5.105 4.120 0.002 0.000 0.312 122 V C 0.133 176.168 176.094 -0.097 0.000 1.061 122 V CA -0.203 61.982 62.300 -0.192 0.000 0.931 122 V CB 1.361 32.835 31.823 -0.582 0.000 1.010 122 V HN 0.889 nan 8.190 nan 0.000 0.433 123 G N 1.975 110.774 108.800 -0.002 0.000 2.420 123 G HA2 0.804 4.766 3.960 0.002 0.000 0.284 123 G HA3 0.804 4.766 3.960 0.002 0.000 0.284 123 G C -0.340 174.482 174.900 -0.130 0.000 1.177 123 G CA -0.104 45.055 45.100 0.098 0.000 0.841 123 G HN 1.806 nan 8.290 nan 0.000 0.527 124 A N 0.524 123.166 122.820 -0.296 0.000 2.572 124 A HA 0.854 5.176 4.320 0.002 0.000 0.295 124 A C 0.167 177.227 177.584 -0.873 0.000 1.072 124 A CA -0.101 51.621 52.037 -0.524 0.000 0.691 124 A CB 1.191 20.043 19.000 -0.246 0.000 1.291 124 A HN 2.080 nan 8.150 nan 0.000 0.404 125 A N 2.655 124.869 122.820 -1.010 0.000 2.531 125 A HA 0.538 4.860 4.320 0.002 0.000 0.236 125 A C -1.466 175.969 177.584 -0.249 0.000 1.062 125 A CA -0.382 51.216 52.037 -0.731 0.000 0.760 125 A CB -0.808 17.917 19.000 -0.457 0.000 0.995 125 A HN 0.674 nan 8.150 nan 0.000 0.501 133 I N 1.129 121.743 120.570 0.075 0.000 6.895 133 I HA -0.130 4.041 4.170 0.002 0.000 0.126 133 I C -2.145 174.064 176.117 0.154 0.000 1.832 133 I CA -0.165 61.155 61.300 0.034 0.000 2.037 133 I CB -0.853 37.114 38.000 -0.055 0.000 3.561 133 I HN 0.339 nan 8.210 nan 0.000 0.169 134 P HA -0.233 nan 4.420 nan 0.000 0.215 134 P C 1.640 178.927 177.300 -0.021 0.000 1.157 134 P CA 2.139 65.317 63.100 0.131 0.000 0.874 134 P CB 0.089 31.949 31.700 0.266 0.000 0.790 135 S N -0.468 115.231 115.700 -0.002 0.000 2.368 135 S HA -0.211 4.260 4.470 0.002 0.000 0.225 135 S C 2.042 176.608 174.600 -0.057 0.000 1.030 135 S CA 1.307 59.484 58.200 -0.037 0.000 0.999 135 S CB -1.046 62.144 63.200 -0.016 0.000 0.844 135 S HN 0.092 nan 8.310 nan 0.000 0.459 136 K N -0.124 120.251 120.400 -0.042 0.000 2.026 136 K HA -0.144 4.178 4.320 0.002 0.000 0.208 136 K C 2.154 178.711 176.600 -0.071 0.000 1.048 136 K CA 1.493 57.753 56.287 -0.044 0.000 0.929 136 K CB -0.396 32.094 32.500 -0.016 0.000 0.713 136 K HN 0.508 nan 8.250 nan 0.000 0.439 137 Y N 1.622 121.777 120.300 -0.241 0.000 2.181 137 Y HA -0.219 4.333 4.550 0.003 0.000 0.288 137 Y C 2.418 178.149 175.900 -0.281 0.000 1.146 137 Y CA 1.758 59.646 58.100 -0.352 0.000 1.164 137 Y CB -0.139 37.795 38.460 -0.877 0.000 0.982 137 Y HN 0.008 nan 8.280 nan 0.000 0.515 138 R N 0.302 120.660 120.500 -0.237 0.000 2.083 138 R HA -0.190 4.151 4.340 0.002 0.000 0.237 138 R C 1.612 177.779 176.300 -0.222 0.000 1.137 138 R CA 2.218 58.185 56.100 -0.221 0.000 0.951 138 R CB -0.485 29.733 30.300 -0.136 0.000 0.851 138 R HN 0.350 nan 8.270 nan 0.000 0.434 139 D N 0.435 120.734 120.400 -0.169 0.000 2.144 139 D HA -0.146 4.496 4.640 0.002 0.000 0.199 139 D C 1.829 178.035 176.300 -0.156 0.000 0.984 139 D CA 1.315 55.235 54.000 -0.133 0.000 0.834 139 D CB -0.184 40.562 40.800 -0.091 0.000 0.955 139 D HN 0.468 nan 8.370 nan 0.000 0.465 140 E N 0.027 120.105 120.200 -0.203 0.000 2.051 140 E HA -0.144 4.208 4.350 0.002 0.000 0.192 140 E C 2.056 178.507 176.600 -0.248 0.000 0.991 140 E CA 0.317 56.597 56.400 -0.201 0.000 0.799 140 E CB -0.069 29.508 29.700 -0.205 0.000 0.748 140 E HN 0.094 nan 8.360 nan 0.000 0.449 141 L N 1.003 121.989 121.223 -0.394 0.000 2.046 141 L HA -0.140 4.202 4.340 0.002 0.000 0.208 141 L C 2.243 178.997 176.870 -0.192 0.000 1.077 141 L CA 1.874 56.508 54.840 -0.343 0.000 0.747 141 L CB -0.658 41.109 42.059 -0.486 0.000 0.896 141 L HN 0.038 nan 8.230 nan 0.000 0.432 142 T N -0.414 114.039 114.554 -0.168 0.000 2.821 142 T HA -0.115 4.236 4.350 0.002 0.000 0.267 142 T C 1.886 176.535 174.700 -0.085 0.000 1.046 142 T CA 1.183 63.217 62.100 -0.109 0.000 1.139 142 T CB -0.361 68.449 68.868 -0.096 0.000 0.871 142 T HN 0.509 nan 8.240 nan 0.000 0.454 143 A N 1.893 124.659 122.820 -0.091 0.000 1.877 143 A HA -0.118 4.203 4.320 0.002 0.000 0.216 143 A C 2.206 179.753 177.584 -0.062 0.000 1.186 143 A CA 1.553 53.548 52.037 -0.069 0.000 0.620 143 A CB -0.404 18.555 19.000 -0.068 0.000 0.822 143 A HN 0.463 nan 8.150 nan 0.000 0.443 144 K N -0.363 119.992 120.400 -0.074 0.000 2.283 144 K HA 0.083 4.405 4.320 0.002 0.000 0.202 144 K C 1.660 178.232 176.600 -0.046 0.000 1.048 144 K CA 0.833 57.086 56.287 -0.057 0.000 0.948 144 K CB -0.282 32.181 32.500 -0.062 0.000 0.742 144 K HN 0.442 nan 8.250 nan 0.000 0.458 145 L N 0.237 121.428 121.223 -0.053 0.000 2.141 145 L HA -0.088 4.253 4.340 0.002 0.000 0.209 145 L C 1.505 178.357 176.870 -0.030 0.000 1.094 145 L CA 0.795 55.611 54.840 -0.039 0.000 0.763 145 L CB -0.901 41.132 42.059 -0.043 0.000 0.908 145 L HN 0.435 nan 8.230 nan 0.000 0.437 146 G N 0.453 109.233 108.800 -0.032 0.000 2.574 146 G HA2 -0.470 3.491 3.960 0.002 0.000 0.286 146 G HA3 -0.470 3.491 3.960 0.002 0.000 0.286 146 G C 0.819 175.706 174.900 -0.023 0.000 1.212 146 G CA 0.637 45.721 45.100 -0.025 0.000 0.979 146 G HN 0.275 nan 8.290 nan 0.000 0.557 147 K N 0.831 121.221 120.400 -0.017 0.000 2.152 147 K HA 0.076 4.398 4.320 0.002 0.000 0.206 147 K C 2.868 179.460 176.600 -0.014 0.000 1.048 147 K CA 2.146 58.425 56.287 -0.015 0.000 0.933 147 K CB -0.563 31.930 32.500 -0.011 0.000 0.721 147 K HN 0.964 nan 8.250 nan 0.000 0.447 148 A N 0.905 123.717 122.820 -0.015 0.000 2.024 148 A HA -0.111 4.210 4.320 0.002 0.000 0.220 148 A C 2.224 179.798 177.584 -0.016 0.000 1.164 148 A CA 1.679 53.709 52.037 -0.013 0.000 0.643 148 A CB -0.637 18.357 19.000 -0.011 0.000 0.806 148 A HN 0.486 nan 8.150 nan 0.000 0.451 149 A N 0.616 123.422 122.820 -0.022 0.000 2.070 149 A HA -0.148 4.173 4.320 0.002 0.000 0.220 149 A C 1.926 179.497 177.584 -0.022 0.000 1.159 149 A CA 1.534 53.555 52.037 -0.027 0.000 0.656 149 A CB -0.554 18.424 19.000 -0.036 0.000 0.800 149 A HN 0.827 nan 8.150 nan 0.000 0.453 150 E N -0.145 120.044 120.200 -0.018 0.000 2.204 150 E HA -0.221 4.130 4.350 0.002 0.000 0.195 150 E C 0.847 177.440 176.600 -0.012 0.000 0.990 150 E CA 1.533 57.924 56.400 -0.014 0.000 0.821 150 E CB -0.321 29.372 29.700 -0.012 0.000 0.750 150 E HN 0.493 nan 8.360 nan 0.000 0.477 151 N N -0.084 118.610 118.700 -0.011 0.000 2.280 151 N HA 0.270 5.011 4.740 0.002 0.000 0.192 151 N C -0.678 174.827 175.510 -0.009 0.000 1.109 151 N CA 0.246 53.291 53.050 -0.009 0.000 0.855 151 N CB 0.654 39.137 38.487 -0.006 0.000 0.974 151 N HN 0.192 nan 8.380 nan 0.000 0.482 152 I N -0.084 120.478 120.570 -0.013 0.000 2.498 152 I HA 0.237 4.408 4.170 0.002 0.000 0.290 152 I C -0.509 175.598 176.117 -0.016 0.000 1.032 152 I CA -0.537 60.755 61.300 -0.013 0.000 1.073 152 I CB 2.215 40.207 38.000 -0.014 0.000 1.251 152 I HN -0.223 nan 8.210 nan 0.000 0.426 153 T N 6.867 121.411 114.554 -0.016 0.000 2.756 153 T HA 0.502 4.854 4.350 0.002 0.000 0.290 153 T C -0.638 174.048 174.700 -0.023 0.000 0.985 153 T CA -0.312 61.778 62.100 -0.018 0.000 0.955 153 T CB 0.985 69.844 68.868 -0.016 0.000 0.930 153 T HN 0.179 nan 8.240 nan 0.000 0.451 154 L N 4.533 125.741 121.223 -0.025 0.000 2.329 154 L HA 0.554 4.896 4.340 0.002 0.000 0.279 154 L C -0.591 176.260 176.870 -0.033 0.000 1.014 154 L CA -0.366 54.458 54.840 -0.026 0.000 0.814 154 L CB 1.312 43.352 42.059 -0.033 0.000 1.257 154 L HN 0.570 nan 8.230 nan 0.000 0.424 155 N N 3.463 122.150 118.700 -0.022 0.000 2.314 155 N HA 0.702 5.444 4.740 0.002 0.000 0.294 155 N C -1.681 173.927 175.510 0.163 0.000 1.029 155 N CA -0.688 52.375 53.050 0.022 0.000 0.845 155 N CB 2.437 40.917 38.487 -0.011 0.000 1.321 155 N HN 0.307 nan 8.380 nan 0.000 0.481 156 V N 1.334 121.346 119.914 0.163 0.000 2.577 156 V HA 0.822 4.943 4.120 0.002 0.000 0.303 156 V C -0.750 175.595 176.094 0.418 0.000 1.042 156 V CA -0.585 61.909 62.300 0.322 0.000 0.872 156 V CB 1.417 33.307 31.823 0.113 0.000 0.998 156 V HN 0.807 nan 8.190 nan 0.000 0.423 157 A N 2.976 126.152 122.820 0.593 0.000 2.515 157 A HA 0.897 5.219 4.320 0.002 0.000 0.298 157 A C -0.738 177.045 177.584 0.332 0.000 1.059 157 A CA -0.552 51.760 52.037 0.459 0.000 0.698 157 A CB 2.260 21.473 19.000 0.354 0.000 1.289 157 A HN 0.735 nan 8.150 nan 0.000 0.404 158 S N 0.364 116.245 115.700 0.303 0.000 2.501 158 S HA 0.819 5.290 4.470 0.002 0.000 0.301 158 S C -0.566 174.147 174.600 0.188 0.000 1.096 158 S CA -0.407 57.896 58.200 0.171 0.000 1.063 158 S CB 0.582 63.906 63.200 0.206 0.000 1.042 158 S HN 1.467 nan 8.310 nan 0.000 0.494 159 M N 2.111 121.790 119.600 0.133 0.000 2.470 159 M HA 0.664 5.146 4.480 0.002 0.000 0.285 159 M C -1.310 175.119 176.300 0.215 0.000 1.213 159 M CA -0.273 55.146 55.300 0.198 0.000 0.901 159 M CB 1.656 34.395 32.600 0.231 0.000 1.718 159 M HN 0.282 nan 8.290 nan 0.000 0.469 160 T N 1.152 115.866 114.554 0.268 0.000 2.881 160 T HA 0.517 4.868 4.350 0.002 0.000 0.291 160 T C 0.702 175.551 174.700 0.249 0.000 0.990 160 T CA -0.135 62.139 62.100 0.291 0.000 0.976 160 T CB 1.536 70.554 68.868 0.251 0.000 0.970 160 T HN 0.922 nan 8.240 nan 0.000 0.438 161 T N -0.954 113.648 114.554 0.081 0.000 3.044 161 T HA 0.259 4.611 4.350 0.002 0.000 0.255 161 T C 0.858 175.569 174.700 0.018 0.000 1.073 161 T CA 0.002 62.019 62.100 -0.138 0.000 1.125 161 T CB 0.299 68.844 68.868 -0.538 0.000 0.908 161 T HN 0.473 nan 8.240 nan 0.000 0.480 162 S N 0.023 115.761 115.700 0.064 0.000 2.720 162 S HA 0.433 4.904 4.470 0.002 0.000 0.278 162 S C 0.323 174.957 174.600 0.057 0.000 1.172 162 S CA -0.833 57.400 58.200 0.054 0.000 1.019 162 S CB 1.857 65.070 63.200 0.022 0.000 1.049 162 S HN 0.349 nan 8.310 nan 0.000 0.483 163 K N 2.510 122.924 120.400 0.023 0.000 2.025 163 K HA -0.080 4.242 4.320 0.002 0.000 0.207 163 K C 1.957 178.355 176.600 -0.337 0.000 1.049 163 K CA 2.391 58.638 56.287 -0.067 0.000 0.933 163 K CB -0.459 32.023 32.500 -0.032 0.000 0.714 163 K HN 0.767 nan 8.250 nan 0.000 0.438 164 T N -1.948 112.476 114.554 -0.216 0.000 2.904 164 T HA 0.030 4.381 4.350 0.002 0.000 0.267 164 T C 1.805 176.427 174.700 -0.131 0.000 1.059 164 T CA 0.846 62.812 62.100 -0.222 0.000 1.137 164 T CB -0.164 68.672 68.868 -0.053 0.000 0.879 164 T HN 0.202 nan 8.240 nan 0.000 0.467 165 A N 0.171 122.997 122.820 0.009 0.000 2.275 165 A HA 0.559 4.881 4.320 0.002 0.000 0.212 165 A C 0.480 178.297 177.584 0.389 0.000 1.201 165 A CA -0.648 51.581 52.037 0.319 0.000 0.843 165 A CB -0.984 18.167 19.000 0.251 0.000 0.873 165 A HN 0.503 nan 8.150 nan 0.000 0.492 166 F N -0.471 119.531 119.950 0.086 0.000 2.905 166 F HA -0.158 4.371 4.527 0.004 0.000 0.291 166 F C 0.576 175.980 175.800 -0.659 0.000 1.002 166 F CA 0.833 58.747 58.000 -0.144 0.000 0.978 166 F CB -2.086 36.827 39.000 -0.145 0.000 1.036 166 F HN 0.177 nan 8.300 nan 0.000 0.820 167 S N 0.690 116.224 115.700 -0.276 0.000 2.478 167 S HA 0.812 5.283 4.470 0.002 0.000 0.312 167 S C -0.723 173.802 174.600 -0.126 0.000 1.094 167 S CA -0.285 57.717 58.200 -0.331 0.000 1.081 167 S CB 1.163 64.324 63.200 -0.065 0.000 1.007 167 S HN 0.520 nan 8.310 nan 0.000 0.475 168 W N 2.605 123.944 121.300 0.066 0.000 2.937 168 W HA 0.511 5.172 4.660 0.002 0.000 0.360 168 W C -1.071 175.477 176.519 0.049 0.000 1.215 168 W CA -1.074 56.286 57.345 0.025 0.000 1.183 168 W CB -0.260 29.237 29.460 0.061 0.000 1.458 168 W HN 0.542 nan 8.180 nan 0.000 0.574 169 N N 0.801 119.702 118.700 0.336 0.000 2.458 169 N HA 0.024 4.766 4.740 0.002 0.000 0.258 169 N C 0.317 176.057 175.510 0.382 0.000 1.219 169 N CA 0.737 53.935 53.050 0.247 0.000 0.902 169 N CB 0.411 38.977 38.487 0.132 0.000 1.076 169 N HN 0.671 nan 8.380 nan 0.000 0.455 170 H N 1.135 120.318 119.070 0.189 0.000 3.398 170 H HA 0.141 4.699 4.556 0.003 0.000 0.260 170 H C -0.545 174.856 175.328 0.122 0.000 1.189 170 H CA -0.144 56.010 56.048 0.176 0.000 1.145 170 H CB 0.155 30.000 29.762 0.139 0.000 1.599 170 H HN 0.583 nan 8.280 nan 0.000 0.615 171 S N 1.249 117.023 115.700 0.123 0.000 2.576 171 S HA 0.292 4.763 4.470 0.002 0.000 0.276 171 S C -0.208 174.392 174.600 -0.001 0.000 1.339 171 S CA -0.499 57.752 58.200 0.085 0.000 1.039 171 S CB 1.628 64.946 63.200 0.197 0.000 0.902 171 S HN 0.348 nan 8.310 nan 0.000 0.516 172 K N 2.290 122.674 120.400 -0.027 0.000 2.621 172 K HA 0.532 4.854 4.320 0.002 0.000 0.233 172 K C -1.206 175.391 176.600 -0.006 0.000 0.972 172 K CA -0.009 56.241 56.287 -0.062 0.000 0.988 172 K CB 0.943 33.356 32.500 -0.145 0.000 1.187 172 K HN 0.613 nan 8.250 nan 0.000 0.471 173 I N 2.860 123.438 120.570 0.013 0.000 2.608 173 I HA 0.420 4.591 4.170 0.002 0.000 0.295 173 I C -1.327 174.818 176.117 0.048 0.000 1.049 173 I CA -1.387 59.929 61.300 0.027 0.000 1.063 173 I CB 1.965 39.941 38.000 -0.040 0.000 1.248 173 I HN 0.306 nan 8.210 nan 0.000 0.424 174 L N 7.613 128.876 121.223 0.068 0.000 2.415 174 L HA 0.609 4.950 4.340 0.002 0.000 0.268 174 L C -1.294 175.627 176.870 0.086 0.000 0.984 174 L CA -0.338 54.550 54.840 0.080 0.000 0.853 174 L CB 1.526 43.635 42.059 0.084 0.000 1.215 174 L HN 0.325 nan 8.230 nan 0.000 0.419 175 V N 5.283 125.243 119.914 0.076 0.000 2.448 175 V HA 0.630 4.751 4.120 0.002 0.000 0.295 175 V C -0.333 175.810 176.094 0.081 0.000 1.025 175 V CA -0.739 61.607 62.300 0.076 0.000 0.859 175 V CB 1.769 33.618 31.823 0.044 0.000 0.988 175 V HN 0.458 nan 8.190 nan 0.000 0.431 176 V N 3.561 123.524 119.914 0.082 0.000 2.409 176 V HA 0.453 4.574 4.120 0.002 0.000 0.291 176 V C 0.208 176.350 176.094 0.079 0.000 1.020 176 V CA -0.397 61.948 62.300 0.075 0.000 0.848 176 V CB 1.337 33.199 31.823 0.066 0.000 0.990 176 V HN 0.999 nan 8.190 nan 0.000 0.430 177 D N 3.945 124.391 120.400 0.078 0.000 2.983 177 D HA -0.219 4.422 4.640 0.002 0.000 0.225 177 D C 1.456 177.820 176.300 0.106 0.000 1.174 177 D CA 1.830 55.872 54.000 0.071 0.000 0.831 177 D CB -1.170 39.658 40.800 0.047 0.000 1.104 177 D HN 1.413 nan 8.370 nan 0.000 0.421 178 G N -0.538 108.366 108.800 0.174 0.000 2.196 178 G HA2 -0.442 3.519 3.960 0.002 0.000 0.268 178 G HA3 -0.442 3.519 3.960 0.002 0.000 0.268 178 G C 0.904 175.895 174.900 0.152 0.000 0.975 178 G CA 1.103 46.358 45.100 0.258 0.000 0.648 178 G HN 0.519 nan 8.290 nan 0.000 0.538 179 Q N -0.570 119.290 119.800 0.099 0.000 2.387 179 Q HA 0.223 4.565 4.340 0.002 0.000 0.212 179 Q C 1.469 177.504 176.000 0.057 0.000 0.925 179 Q CA 1.023 56.867 55.803 0.067 0.000 0.901 179 Q CB 0.502 29.271 28.738 0.051 0.000 1.020 179 Q HN 0.789 nan 8.270 nan 0.000 0.545 180 S N -0.404 115.336 115.700 0.067 0.000 2.532 180 S HA 0.816 5.287 4.470 0.002 0.000 0.301 180 S C -0.783 173.872 174.600 0.092 0.000 1.083 180 S CA -0.712 57.529 58.200 0.068 0.000 1.025 180 S CB 2.278 65.518 63.200 0.066 0.000 1.056 180 S HN 0.193 nan 8.310 nan 0.000 0.494 181 A N 2.732 125.618 122.820 0.110 0.000 2.455 181 A HA 0.727 5.048 4.320 0.002 0.000 0.300 181 A C -1.168 176.530 177.584 0.189 0.000 1.040 181 A CA -0.847 51.290 52.037 0.167 0.000 0.697 181 A CB 1.066 20.234 19.000 0.281 0.000 1.265 181 A HN 0.889 nan 8.150 nan 0.000 0.407 182 L N 1.485 122.815 121.223 0.179 0.000 2.341 182 L HA 0.821 5.163 4.340 0.002 0.000 0.278 182 L C 0.044 177.021 176.870 0.178 0.000 1.005 182 L CA -0.450 54.496 54.840 0.177 0.000 0.818 182 L CB 2.073 44.209 42.059 0.129 0.000 1.259 182 L HN 0.758 nan 8.230 nan 0.000 0.418 183 T N 1.142 115.816 114.554 0.199 0.000 2.853 183 T HA 0.863 5.214 4.350 0.002 0.000 0.311 183 T C -0.447 174.309 174.700 0.094 0.000 1.307 183 T CA 0.255 62.438 62.100 0.139 0.000 1.019 183 T CB 2.171 71.140 68.868 0.168 0.000 1.264 183 T HN 0.982 nan 8.240 nan 0.000 0.497 184 G N 0.644 109.465 108.800 0.035 0.000 2.404 184 G HA2 0.410 4.372 3.960 0.002 0.000 0.253 184 G HA3 0.410 4.372 3.960 0.002 0.000 0.253 184 G C 0.497 175.403 174.900 0.011 0.000 1.253 184 G CA 0.315 45.433 45.100 0.029 0.000 0.917 184 G HN 1.132 nan 8.290 nan 0.000 0.480 185 G N -0.606 108.224 108.800 0.050 0.000 2.939 185 G HA2 0.374 4.335 3.960 0.002 0.000 0.210 185 G HA3 0.374 4.335 3.960 0.002 0.000 0.210 185 G C 0.646 175.600 174.900 0.090 0.000 1.160 185 G CA -0.010 45.138 45.100 0.079 0.000 0.770 185 G HN 0.561 nan 8.290 nan 0.000 0.543 186 I N 2.667 123.195 120.570 -0.071 0.000 2.406 186 I HA 0.070 4.241 4.170 0.002 0.000 0.293 186 I C -0.287 175.470 176.117 -0.599 0.000 1.101 186 I CA -0.570 60.509 61.300 -0.367 0.000 1.334 186 I CB 0.242 38.023 38.000 -0.364 0.000 1.421 186 I HN -0.031 nan 8.210 nan 0.000 0.513 187 N N 4.148 122.368 118.700 -0.801 0.000 2.503 187 N HA 0.110 4.851 4.740 0.002 0.000 0.267 187 N C 0.027 174.776 175.510 -1.267 0.000 1.214 187 N CA -0.065 52.328 53.050 -1.095 0.000 0.959 187 N CB 1.266 38.582 38.487 -1.952 0.000 1.142 187 N HN 0.415 nan 8.380 nan 0.000 0.455 188 S N 1.379 116.433 115.700 -1.077 0.000 3.513 188 S HA 0.158 4.629 4.470 0.002 0.000 0.209 188 S C -0.794 173.528 174.600 -0.463 0.000 1.446 188 S CA -0.492 56.833 58.200 -1.458 0.000 1.150 188 S CB -0.402 62.349 63.200 -0.748 0.000 1.266 188 S HN 0.372 nan 8.310 nan 0.000 0.502 189 W N 2.944 124.091 121.300 -0.256 0.000 2.299 189 W HA 0.342 5.003 4.660 0.001 0.000 0.319 189 W C 1.133 177.922 176.519 0.450 0.000 1.008 189 W CA -2.338 55.116 57.345 0.182 0.000 1.384 189 W CB 0.222 29.799 29.460 0.195 0.000 1.220 189 W HN 0.420 nan 8.180 nan 0.000 0.402 190 K N 0.331 121.078 120.400 0.578 0.000 2.097 190 K HA -0.187 4.135 4.320 0.002 0.000 0.206 190 K C 0.667 177.409 176.600 0.235 0.000 1.049 190 K CA 1.736 58.256 56.287 0.389 0.000 0.933 190 K CB 0.151 32.787 32.500 0.228 0.000 0.717 190 K HN 0.093 nan 8.250 nan 0.000 0.442 191 D N 1.272 121.786 120.400 0.190 0.000 2.144 191 D HA -0.113 4.528 4.640 0.002 0.000 0.200 191 D C 1.293 177.597 176.300 0.008 0.000 0.978 191 D CA 1.144 55.180 54.000 0.061 0.000 0.833 191 D CB -0.136 40.683 40.800 0.031 0.000 0.961 191 D HN 0.314 nan 8.370 nan 0.000 0.470 192 D N -0.850 119.619 120.400 0.116 0.000 2.183 192 D HA -0.047 4.595 4.640 0.002 0.000 0.205 192 D C 1.582 177.733 176.300 -0.249 0.000 0.962 192 D CA 0.712 54.673 54.000 -0.064 0.000 0.849 192 D CB -0.062 40.781 40.800 0.071 0.000 0.978 192 D HN 0.309 nan 8.370 nan 0.000 0.488 193 Y N -0.570 119.767 120.300 0.061 0.000 2.524 193 Y HA 0.272 4.824 4.550 0.003 0.000 0.270 193 Y C 1.910 177.777 175.900 -0.055 0.000 1.094 193 Y CA 0.248 58.368 58.100 0.033 0.000 1.276 193 Y CB 0.611 39.207 38.460 0.228 0.000 1.130 193 Y HN -0.135 nan 8.280 nan 0.000 0.536 194 L N -1.512 119.760 121.223 0.081 0.000 2.919 194 L HA 0.177 4.518 4.340 0.002 0.000 0.169 194 L C 0.187 176.996 176.870 -0.102 0.000 1.228 194 L CA 0.098 54.908 54.840 -0.050 0.000 0.862 194 L CB -0.152 41.844 42.059 -0.106 0.000 1.313 194 L HN -0.193 nan 8.230 nan 0.000 0.526 195 D N 1.369 121.722 120.400 -0.079 0.000 2.558 195 D HA 0.190 4.831 4.640 0.002 0.000 0.221 195 D C -0.583 175.628 176.300 -0.148 0.000 1.143 195 D CA 0.495 54.437 54.000 -0.097 0.000 1.010 195 D CB 0.125 40.891 40.800 -0.056 0.000 1.068 195 D HN 0.082 nan 8.370 nan 0.000 0.511 196 T N -0.348 114.075 114.554 -0.218 0.000 2.977 196 T HA 0.202 4.553 4.350 0.002 0.000 0.345 196 T C 0.673 175.153 174.700 -0.367 0.000 1.562 196 T CA -0.397 61.500 62.100 -0.338 0.000 1.090 196 T CB 0.933 69.479 68.868 -0.538 0.000 1.383 196 T HN 0.064 nan 8.240 nan 0.000 0.484 197 T N 0.559 114.926 114.554 -0.312 0.000 3.144 197 T HA 0.178 4.530 4.350 0.002 0.000 0.249 197 T C 0.657 175.007 174.700 -0.583 0.000 1.089 197 T CA 0.179 62.077 62.100 -0.336 0.000 0.989 197 T CB -0.538 68.240 68.868 -0.150 0.000 0.992 197 T HN 0.777 nan 8.240 nan 0.000 0.540 198 H N -0.256 118.340 119.070 -0.791 0.000 2.439 198 H HA 0.414 4.971 4.556 0.002 0.000 0.230 198 H C -3.288 171.583 175.328 -0.762 0.000 1.420 198 H CA -2.798 52.525 56.048 -1.208 0.000 1.305 198 H CB -0.068 29.365 29.762 -0.548 0.000 1.667 198 H HN 0.162 nan 8.280 nan 0.000 0.515 199 P HA 0.004 nan 4.420 nan 0.000 0.271 199 P C 0.691 177.880 177.300 -0.185 0.000 1.216 199 P CA -0.266 62.571 63.100 -0.437 0.000 0.776 199 P CB 1.931 33.435 31.700 -0.327 0.000 0.881 200 V N 2.873 122.581 119.914 -0.344 0.000 2.740 200 V HA 0.016 4.138 4.120 0.002 0.000 0.303 200 V C 0.959 176.975 176.094 -0.130 0.000 1.054 200 V CA 0.608 62.679 62.300 -0.382 0.000 1.106 200 V CB 0.313 31.567 31.823 -0.947 0.000 0.957 200 V HN 0.571 nan 8.190 nan 0.000 0.486 201 S N 3.761 119.417 115.700 -0.073 0.000 2.442 201 S HA 0.577 5.048 4.470 0.002 0.000 0.297 201 S C -0.395 173.982 174.600 -0.371 0.000 1.131 201 S CA -0.478 57.660 58.200 -0.102 0.000 1.092 201 S CB 1.062 64.205 63.200 -0.094 0.000 0.998 201 S HN 0.889 nan 8.310 nan 0.000 0.478 202 D N 0.494 120.770 120.400 -0.208 0.000 2.768 202 D HA 0.580 5.221 4.640 0.002 0.000 0.327 202 D C -1.734 174.634 176.300 0.113 0.000 1.302 202 D CA -0.312 53.579 54.000 -0.183 0.000 0.897 202 D CB 1.962 42.881 40.800 0.199 0.000 1.420 202 D HN 0.373 nan 8.370 nan 0.000 0.494 203 V N 1.107 121.138 119.914 0.195 0.000 2.924 203 V HA 0.485 4.606 4.120 0.002 0.000 0.300 203 V C -1.756 174.426 176.094 0.147 0.000 1.227 203 V CA -0.535 61.890 62.300 0.208 0.000 0.954 203 V CB 2.105 34.100 31.823 0.288 0.000 1.055 203 V HN 0.547 nan 8.190 nan 0.000 0.429 204 D N 3.481 123.953 120.400 0.120 0.000 2.374 204 D HA 0.769 5.411 4.640 0.002 0.000 0.239 204 D C -0.762 175.649 176.300 0.184 0.000 0.991 204 D CA -0.136 53.940 54.000 0.126 0.000 0.960 204 D CB 2.006 42.864 40.800 0.097 0.000 1.284 204 D HN 0.648 nan 8.370 nan 0.000 0.512 205 L N -1.484 119.888 121.223 0.248 0.000 2.319 205 L HA 0.966 5.308 4.340 0.002 0.000 0.267 205 L C -0.867 176.184 176.870 0.302 0.000 1.011 205 L CA -1.276 53.787 54.840 0.372 0.000 0.818 205 L CB 1.512 43.876 42.059 0.509 0.000 1.316 205 L HN 0.301 nan 8.230 nan 0.000 0.432 206 A N 2.767 125.785 122.820 0.331 0.000 2.318 206 A HA 0.862 5.183 4.320 0.002 0.000 0.317 206 A C -0.831 176.846 177.584 0.156 0.000 1.159 206 A CA -0.440 51.732 52.037 0.225 0.000 0.799 206 A CB 0.682 19.805 19.000 0.206 0.000 1.194 206 A HN 1.069 nan 8.150 nan 0.000 0.479 207 L N 0.249 121.504 121.223 0.054 0.000 2.341 207 L HA 1.015 5.356 4.340 0.002 0.000 0.254 207 L C -0.051 176.801 176.870 -0.031 0.000 1.040 207 L CA -0.451 54.355 54.840 -0.057 0.000 0.837 207 L CB 1.559 43.475 42.059 -0.238 0.000 1.425 207 L HN 0.662 nan 8.230 nan 0.000 0.414 208 T N -2.474 112.048 114.554 -0.054 0.000 2.916 208 T HA 0.990 5.341 4.350 0.002 0.000 0.292 208 T C 0.119 174.786 174.700 -0.054 0.000 1.064 208 T CA -0.297 61.786 62.100 -0.028 0.000 1.011 208 T CB 1.276 70.142 68.868 -0.002 0.000 1.152 208 T HN 2.281 nan 8.240 nan 0.000 0.510 209 G N 1.184 109.970 108.800 -0.023 0.000 2.422 209 G HA2 0.075 4.037 3.960 0.002 0.000 0.607 209 G HA3 0.075 4.037 3.960 0.002 0.000 0.607 209 G C -2.563 172.335 174.900 -0.004 0.000 1.270 209 G CA -0.290 44.797 45.100 -0.022 0.000 0.992 209 G HN 0.626 nan 8.290 nan 0.000 0.499 210 P HA -0.056 nan 4.420 nan 0.000 0.217 210 P C 2.133 179.460 177.300 0.045 0.000 1.148 210 P CA 2.989 66.105 63.100 0.026 0.000 0.834 210 P CB -0.047 31.660 31.700 0.012 0.000 0.783 211 A N -0.336 122.488 122.820 0.008 0.000 2.067 211 A HA -0.057 4.264 4.320 0.002 0.000 0.219 211 A C 2.249 179.939 177.584 0.177 0.000 1.158 211 A CA 1.705 53.778 52.037 0.060 0.000 0.661 211 A CB -1.395 17.507 19.000 -0.162 0.000 0.801 211 A HN 0.206 nan 8.150 nan 0.000 0.452 212 A N -0.347 122.529 122.820 0.093 0.000 1.930 212 A HA 0.142 4.464 4.320 0.002 0.000 0.217 212 A C 2.349 179.991 177.584 0.096 0.000 1.175 212 A CA 1.747 53.870 52.037 0.144 0.000 0.627 212 A CB -1.224 17.831 19.000 0.092 0.000 0.815 212 A HN 0.673 nan 8.150 nan 0.000 0.443 213 G N -0.493 108.368 108.800 0.101 0.000 2.422 213 G HA2 -0.146 3.815 3.960 0.002 0.000 0.218 213 G HA3 -0.146 3.815 3.960 0.002 0.000 0.218 213 G C 1.783 176.674 174.900 -0.016 0.000 1.146 213 G CA 1.287 46.447 45.100 0.099 0.000 0.769 213 G HN 0.498 nan 8.290 nan 0.000 0.547 214 S N 1.319 117.076 115.700 0.094 0.000 2.370 214 S HA -0.087 4.384 4.470 0.002 0.000 0.226 214 S C 2.780 177.430 174.600 0.084 0.000 1.033 214 S CA 1.295 59.576 58.200 0.136 0.000 1.011 214 S CB -0.458 62.898 63.200 0.261 0.000 0.852 214 S HN 0.602 nan 8.310 nan 0.000 0.457 215 A N 1.670 124.520 122.820 0.050 0.000 1.902 215 A HA 0.061 4.382 4.320 0.002 0.000 0.217 215 A C 2.379 179.782 177.584 -0.301 0.000 1.181 215 A CA 1.737 53.575 52.037 -0.330 0.000 0.623 215 A CB -1.505 17.364 19.000 -0.218 0.000 0.818 215 A HN 0.525 nan 8.150 nan 0.000 0.443 216 G N -0.705 107.853 108.800 -0.404 0.000 2.442 216 G HA2 -0.246 3.716 3.960 0.002 0.000 0.219 216 G HA3 -0.246 3.716 3.960 0.002 0.000 0.219 216 G C 1.776 176.397 174.900 -0.466 0.000 1.141 216 G CA 0.940 45.605 45.100 -0.725 0.000 0.763 216 G HN 0.563 nan 8.290 nan 0.000 0.554 217 R N -1.294 119.022 120.500 -0.308 0.000 2.115 217 R HA 0.005 4.347 4.340 0.002 0.000 0.226 217 R C 2.240 178.548 176.300 0.015 0.000 1.100 217 R CA 0.874 56.958 56.100 -0.026 0.000 0.980 217 R CB -0.394 29.935 30.300 0.049 0.000 0.875 217 R HN 0.515 nan 8.270 nan 0.000 0.445 218 Y N 1.482 121.716 120.300 -0.111 0.000 2.181 218 Y HA -0.179 4.373 4.550 0.002 0.000 0.288 218 Y C 1.849 177.713 175.900 -0.061 0.000 1.146 218 Y CA 1.456 59.500 58.100 -0.092 0.000 1.164 218 Y CB -0.205 38.114 38.460 -0.235 0.000 0.982 218 Y HN -0.062 nan 8.280 nan 0.000 0.515 219 L N -0.250 120.923 121.223 -0.084 0.000 2.093 219 L HA -0.207 4.134 4.340 0.002 0.000 0.208 219 L C 2.043 178.995 176.870 0.137 0.000 1.085 219 L CA 1.397 56.245 54.840 0.014 0.000 0.755 219 L CB -0.598 41.541 42.059 0.132 0.000 0.904 219 L HN 0.161 nan 8.230 nan 0.000 0.435 220 D N -0.455 120.004 120.400 0.099 0.000 2.149 220 D HA -0.163 4.479 4.640 0.002 0.000 0.198 220 D C 2.162 178.523 176.300 0.102 0.000 0.990 220 D CA 1.606 55.691 54.000 0.141 0.000 0.839 220 D CB -0.161 40.708 40.800 0.115 0.000 0.948 220 D HN 0.241 nan 8.370 nan 0.000 0.460 221 T N 0.867 115.415 114.554 -0.010 0.000 2.708 221 T HA -0.080 4.271 4.350 0.002 0.000 0.266 221 T C 2.163 176.833 174.700 -0.050 0.000 1.037 221 T CA 0.599 62.672 62.100 -0.047 0.000 1.146 221 T CB -0.238 68.555 68.868 -0.125 0.000 0.865 221 T HN 0.150 nan 8.240 nan 0.000 0.435 222 L N -1.259 119.860 121.223 -0.174 0.000 2.056 222 L HA -0.061 4.281 4.340 0.002 0.000 0.207 222 L C 2.428 179.287 176.870 -0.017 0.000 1.078 222 L CA 1.450 56.197 54.840 -0.155 0.000 0.749 222 L CB -0.549 41.329 42.059 -0.302 0.000 0.901 222 L HN 0.375 nan 8.230 nan 0.000 0.433 223 W N 0.110 121.435 121.300 0.040 0.000 2.467 223 W HA -0.102 4.560 4.660 0.003 0.000 0.275 223 W C 2.644 179.194 176.519 0.050 0.000 1.239 223 W CA 1.032 58.419 57.345 0.071 0.000 1.266 223 W CB -0.374 29.119 29.460 0.054 0.000 1.112 223 W HN 0.003 nan 8.180 nan 0.000 0.576 224 T N -0.778 113.926 114.554 0.250 0.000 2.777 224 T HA -0.266 4.085 4.350 0.002 0.000 0.266 224 T C 1.200 175.972 174.700 0.121 0.000 1.040 224 T CA 1.607 63.798 62.100 0.151 0.000 1.141 224 T CB -0.641 68.295 68.868 0.114 0.000 0.868 224 T HN 0.336 nan 8.240 nan 0.000 0.444 225 W N 1.718 123.006 121.300 -0.019 0.000 2.355 225 W HA -0.184 4.478 4.660 0.003 0.000 0.309 225 W C 2.336 178.819 176.519 -0.059 0.000 1.206 225 W CA 1.635 58.953 57.345 -0.045 0.000 1.284 225 W CB -0.698 28.724 29.460 -0.064 0.000 1.145 225 W HN 0.103 nan 8.180 nan 0.000 0.502 226 T N 0.107 114.731 114.554 0.116 0.000 2.652 226 T HA -0.304 4.048 4.350 0.002 0.000 0.267 226 T C 1.737 176.297 174.700 -0.232 0.000 1.039 226 T CA 1.973 64.011 62.100 -0.104 0.000 1.153 226 T CB -1.115 67.667 68.868 -0.144 0.000 0.863 226 T HN 0.241 nan 8.240 nan 0.000 0.428 227 c N 1.338 119.889 118.600 -0.081 0.000 2.413 227 c HA -0.090 4.482 4.570 0.002 0.000 0.277 227 c C 2.920 176.867 174.090 -0.239 0.000 1.265 227 c CA 0.588 56.822 56.329 -0.158 0.000 1.752 227 c CB -1.249 41.228 42.510 -0.055 0.000 1.998 227 c HN 0.609 nan 8.230 nan 0.000 0.489 228 Q N 0.297 119.940 119.800 -0.261 0.000 2.226 228 Q HA -0.082 4.259 4.340 0.002 0.000 0.204 228 Q C 1.335 177.105 176.000 -0.384 0.000 0.975 228 Q CA 0.977 56.608 55.803 -0.286 0.000 0.866 228 Q CB -0.110 28.465 28.738 -0.271 0.000 0.915 228 Q HN 0.710 nan 8.270 nan 0.000 0.440 229 N N 0.466 118.822 118.700 -0.573 0.000 2.214 229 N HA 0.001 4.742 4.740 0.002 0.000 0.214 229 N C 0.812 176.080 175.510 -0.403 0.000 1.132 229 N CA 0.078 52.778 53.050 -0.583 0.000 0.856 229 N CB 0.436 38.300 38.487 -1.040 0.000 1.020 229 N HN 0.317 nan 8.380 nan 0.000 0.509 230 K N -0.068 120.142 120.400 -0.316 0.000 2.362 230 K HA 0.082 4.403 4.320 0.002 0.000 0.200 230 K C 1.089 177.590 176.600 -0.165 0.000 1.046 230 K CA 1.048 57.203 56.287 -0.220 0.000 0.952 230 K CB 0.101 32.441 32.500 -0.266 0.000 0.753 230 K HN -0.179 nan 8.250 nan 0.000 0.466 231 S N 0.711 116.306 115.700 -0.174 0.000 2.548 231 S HA -0.010 4.461 4.470 0.002 0.000 0.215 231 S C 0.178 174.676 174.600 -0.170 0.000 0.976 231 S CA -0.245 57.874 58.200 -0.136 0.000 0.908 231 S CB -0.158 62.979 63.200 -0.106 0.000 0.781 231 S HN 0.437 nan 8.310 nan 0.000 0.519 232 N N 2.116 120.688 118.700 -0.214 0.000 2.415 232 N HA 0.186 4.928 4.740 0.002 0.000 0.246 232 N C 1.082 176.406 175.510 -0.310 0.000 1.078 232 N CA -0.267 52.654 53.050 -0.214 0.000 0.942 232 N CB 0.220 38.595 38.487 -0.188 0.000 1.140 232 N HN 0.294 nan 8.380 nan 0.000 0.501 233 I N 1.328 121.693 120.570 -0.341 0.000 2.361 233 I HA -0.065 4.106 4.170 0.002 0.000 0.251 233 I C 1.642 177.442 176.117 -0.528 0.000 1.133 233 I CA 1.149 62.086 61.300 -0.605 0.000 1.413 233 I CB -0.218 37.475 38.000 -0.512 0.000 1.073 233 I HN 0.415 nan 8.210 nan 0.000 0.424 234 A N 0.210 122.894 122.820 -0.228 0.000 2.168 234 A HA 0.049 4.371 4.320 0.002 0.000 0.215 234 A C 2.274 179.829 177.584 -0.049 0.000 1.152 234 A CA 1.482 53.471 52.037 -0.080 0.000 0.716 234 A CB -0.388 18.603 19.000 -0.015 0.000 0.794 234 A HN 0.525 nan 8.150 nan 0.000 0.465 235 S N -1.942 113.686 115.700 -0.120 0.000 2.641 235 S HA 0.314 4.785 4.470 0.002 0.000 0.239 235 S C 0.168 174.765 174.600 -0.004 0.000 1.081 235 S CA 0.272 58.485 58.200 0.023 0.000 0.904 235 S CB 0.627 63.847 63.200 0.032 0.000 0.803 235 S HN 0.154 nan 8.310 nan 0.000 0.510 236 V N 1.538 121.318 119.914 -0.224 0.000 2.686 236 V HA 0.433 4.555 4.120 0.002 0.000 0.306 236 V C -2.000 173.914 176.094 -0.299 0.000 1.065 236 V CA -0.768 61.448 62.300 -0.141 0.000 0.894 236 V CB 1.716 33.458 31.823 -0.135 0.000 1.004 236 V HN 0.490 nan 8.190 nan 0.000 0.424 237 W N 4.710 126.094 121.300 0.139 0.000 2.361 237 W HA 0.684 5.345 4.660 0.002 0.000 0.314 237 W C -0.621 176.052 176.519 0.256 0.000 1.041 237 W CA -0.428 57.017 57.345 0.166 0.000 1.241 237 W CB 1.567 31.107 29.460 0.132 0.000 1.279 237 W HN 0.517 nan 8.180 nan 0.000 0.436 238 F N 3.055 123.183 119.950 0.296 0.000 2.522 238 F HA 0.861 5.390 4.527 0.002 0.000 0.324 238 F C -0.536 175.403 175.800 0.232 0.000 1.077 238 F CA -1.209 56.945 58.000 0.257 0.000 0.944 238 F CB 1.327 40.442 39.000 0.192 0.000 1.175 238 F HN 0.343 nan 8.300 nan 0.000 0.468 239 A N 3.706 126.063 122.820 -0.772 0.000 2.459 239 A HA 0.875 5.196 4.320 0.002 0.000 0.296 239 A C -1.779 175.325 177.584 -0.801 0.000 1.039 239 A CA -0.165 51.514 52.037 -0.597 0.000 0.698 239 A CB 0.943 19.825 19.000 -0.196 0.000 1.261 239 A HN 1.424 nan 8.150 nan 0.000 0.405 240 A N 1.128 123.637 122.820 -0.519 0.000 2.384 240 A HA 0.886 5.207 4.320 0.002 0.000 0.312 240 A C 0.410 177.925 177.584 -0.115 0.000 1.113 240 A CA 0.078 51.956 52.037 -0.265 0.000 0.779 240 A CB 0.977 19.938 19.000 -0.065 0.000 1.307 240 A HN 2.112 nan 8.150 nan 0.000 0.436 241 S N 0.540 116.198 115.700 -0.069 0.000 2.585 241 S HA 0.547 5.018 4.470 0.002 0.000 0.273 241 S C 1.072 175.660 174.600 -0.019 0.000 1.339 241 S CA 0.220 58.393 58.200 -0.045 0.000 1.028 241 S CB 0.407 63.584 63.200 -0.039 0.000 0.906 241 S HN 2.648 nan 8.310 nan 0.000 0.528 242 G N 2.447 111.237 108.800 -0.017 0.000 2.627 242 G HA2 -0.330 3.631 3.960 0.002 0.000 0.312 242 G HA3 -0.330 3.631 3.960 0.002 0.000 0.312 242 G C 0.260 175.166 174.900 0.010 0.000 1.299 242 G CA 0.488 45.585 45.100 -0.004 0.000 0.989 242 G HN 0.837 nan 8.290 nan 0.000 0.547 243 N N 1.974 120.684 118.700 0.017 0.000 2.251 243 N HA 0.447 5.188 4.740 0.002 0.000 0.217 243 N C 0.837 176.373 175.510 0.043 0.000 1.124 243 N CA 0.695 53.763 53.050 0.029 0.000 0.843 243 N CB 0.404 38.904 38.487 0.022 0.000 1.024 243 N HN 0.930 nan 8.380 nan 0.000 0.501 244 A N 0.317 123.164 122.820 0.044 0.000 2.483 244 A HA 0.524 4.845 4.320 0.002 0.000 0.238 244 A C 1.066 178.722 177.584 0.119 0.000 1.070 244 A CA 0.074 52.147 52.037 0.060 0.000 0.770 244 A CB 0.098 19.125 19.000 0.045 0.000 1.008 244 A HN 0.224 nan 8.150 nan 0.000 0.497 245 G N -0.805 108.058 108.800 0.106 0.000 2.535 245 G HA2 0.420 4.381 3.960 0.002 0.000 0.303 245 G HA3 0.420 4.381 3.960 0.002 0.000 0.303 245 G C 0.012 175.021 174.900 0.182 0.000 1.237 245 G CA -0.306 44.871 45.100 0.129 0.000 0.986 245 G HN 1.017 nan 8.290 nan 0.000 0.494 246 c N 0.225 118.841 118.600 0.026 0.000 2.637 246 c HA 0.507 5.079 4.570 0.002 0.000 0.418 246 c C 0.691 174.748 174.090 -0.054 0.000 1.319 246 c CA -0.226 56.029 56.329 -0.124 0.000 1.949 246 c CB -1.076 41.112 42.510 -0.536 0.000 2.639 246 c HN 0.524 nan 8.230 nan 0.000 0.594 247 M N 8.746 128.301 119.600 -0.074 0.000 2.158 247 M HA 0.236 4.717 4.480 0.002 0.000 0.326 247 M C -1.463 174.788 176.300 -0.082 0.000 1.014 247 M CA -1.361 53.876 55.300 -0.104 0.000 0.961 247 M CB 1.370 33.867 32.600 -0.171 0.000 1.327 247 M HN 0.585 nan 8.290 nan 0.000 0.393 248 P HA -0.065 nan 4.420 nan 0.000 0.219 248 P C 0.623 177.978 177.300 0.092 0.000 1.150 248 P CA 1.354 64.521 63.100 0.111 0.000 0.814 248 P CB 0.024 31.767 31.700 0.073 0.000 0.787 249 T N -4.785 109.788 114.554 0.031 0.000 3.448 249 T HA 0.313 4.665 4.350 0.002 0.000 0.271 249 T C 1.159 175.865 174.700 0.010 0.000 1.002 249 T CA -0.461 61.662 62.100 0.038 0.000 0.995 249 T CB -0.671 68.216 68.868 0.032 0.000 1.153 249 T HN -0.135 nan 8.240 nan 0.000 0.510 250 M N 0.858 120.443 119.600 -0.025 0.000 2.106 250 M HA -0.229 4.252 4.480 0.002 0.000 0.259 250 M C 2.109 178.410 176.300 0.001 0.000 1.068 250 M CA 2.206 57.481 55.300 -0.042 0.000 1.100 250 M CB -0.321 32.217 32.600 -0.104 0.000 1.351 250 M HN 0.642 nan 8.290 nan 0.000 0.404 251 H N 0.174 119.226 119.070 -0.030 0.000 2.276 251 H HA -0.160 4.397 4.556 0.003 0.000 0.301 251 H C 2.072 177.398 175.328 -0.003 0.000 1.073 251 H CA 2.629 58.672 56.048 -0.008 0.000 1.311 251 H CB -0.217 29.551 29.762 0.009 0.000 1.379 251 H HN 0.389 nan 8.280 nan 0.000 0.494 252 K N -0.126 120.256 120.400 -0.030 0.000 2.074 252 K HA -0.179 4.142 4.320 0.002 0.000 0.209 252 K C 1.335 177.877 176.600 -0.097 0.000 1.048 252 K CA 2.073 58.322 56.287 -0.064 0.000 0.926 252 K CB -0.059 32.455 32.500 0.022 0.000 0.713 252 K HN 0.373 nan 8.250 nan 0.000 0.444 253 D N -0.648 119.711 120.400 -0.068 0.000 2.224 253 D HA -0.071 4.571 4.640 0.002 0.000 0.205 253 D C 1.204 177.458 176.300 -0.077 0.000 0.965 253 D CA 1.275 55.239 54.000 -0.059 0.000 0.852 253 D CB 0.206 40.982 40.800 -0.041 0.000 0.947 253 D HN 0.318 nan 8.370 nan 0.000 0.494 254 T N -0.718 113.769 114.554 -0.111 0.000 2.954 254 T HA 0.126 4.477 4.350 0.002 0.000 0.252 254 T C 0.577 175.202 174.700 -0.124 0.000 0.983 254 T CA -0.312 61.731 62.100 -0.095 0.000 0.941 254 T CB 0.775 69.602 68.868 -0.069 0.000 1.141 254 T HN -0.045 nan 8.240 nan 0.000 0.500 255 N N 1.905 120.466 118.700 -0.230 0.000 2.362 255 N HA 0.468 5.209 4.740 0.002 0.000 0.299 255 N C -2.998 172.383 175.510 -0.214 0.000 1.170 255 N CA -1.772 51.138 53.050 -0.234 0.000 0.825 255 N CB 1.091 39.372 38.487 -0.343 0.000 1.299 255 N HN -0.021 nan 8.380 nan 0.000 0.502 256 P HA 0.040 nan 4.420 nan 0.000 0.266 256 P C 0.767 178.031 177.300 -0.058 0.000 1.195 256 P CA -0.019 63.041 63.100 -0.067 0.000 0.768 256 P CB 1.087 32.772 31.700 -0.026 0.000 0.838 257 K N 2.411 122.789 120.400 -0.036 0.000 2.113 257 K HA -0.109 4.212 4.320 0.002 0.000 0.208 257 K C 0.393 177.014 176.600 0.035 0.000 1.047 257 K CA 1.346 57.633 56.287 -0.000 0.000 0.928 257 K CB -0.119 32.379 32.500 -0.005 0.000 0.716 257 K HN 0.578 nan 8.250 nan 0.000 0.446 258 A N 0.884 123.717 122.820 0.022 0.000 2.304 258 A HA 0.445 4.767 4.320 0.002 0.000 0.314 258 A C -0.599 177.005 177.584 0.034 0.000 1.187 258 A CA -0.753 51.305 52.037 0.034 0.000 0.810 258 A CB 1.413 20.424 19.000 0.018 0.000 1.183 258 A HN 0.255 nan 8.150 nan 0.000 0.487 259 S N 2.973 118.706 115.700 0.055 0.000 2.584 259 S HA 0.358 4.830 4.470 0.002 0.000 0.270 259 S C -2.264 172.351 174.600 0.026 0.000 1.346 259 S CA -0.479 57.750 58.200 0.048 0.000 1.018 259 S CB -0.180 63.061 63.200 0.069 0.000 0.899 259 S HN 0.647 nan 8.310 nan 0.000 0.542 260 P HA 0.259 nan 4.420 nan 0.000 0.269 260 P C -0.995 176.308 177.300 0.005 0.000 1.215 260 P CA -0.282 62.824 63.100 0.010 0.000 0.780 260 P CB 0.282 31.988 31.700 0.010 0.000 0.898 261 A N 1.771 124.590 122.820 -0.001 0.000 2.388 261 A HA 0.445 4.766 4.320 0.002 0.000 0.257 261 A C 0.998 178.576 177.584 -0.009 0.000 1.095 261 A CA 0.333 52.365 52.037 -0.008 0.000 0.791 261 A CB -0.265 18.729 19.000 -0.010 0.000 1.029 261 A HN 0.653 nan 8.150 nan 0.000 0.489 262 T N -1.095 113.449 114.554 -0.017 0.000 3.016 262 T HA 0.545 4.897 4.350 0.002 0.000 0.271 262 T C 0.703 175.389 174.700 -0.022 0.000 0.968 262 T CA 0.633 62.723 62.100 -0.016 0.000 0.891 262 T CB 0.105 68.963 68.868 -0.016 0.000 1.149 262 T HN 1.637 nan 8.240 nan 0.000 0.524 263 G N 1.900 110.681 108.800 -0.032 0.000 2.578 263 G HA2 0.437 4.399 3.960 0.002 0.000 0.302 263 G HA3 0.437 4.399 3.960 0.002 0.000 0.302 263 G C -1.308 173.568 174.900 -0.040 0.000 1.243 263 G CA -0.221 44.857 45.100 -0.037 0.000 0.843 263 G HN 0.228 nan 8.290 nan 0.000 0.486 264 N N -0.879 117.792 118.700 -0.047 0.000 2.299 264 N HA 0.240 4.981 4.740 0.002 0.000 0.246 264 N C -0.523 174.952 175.510 -0.059 0.000 1.254 264 N CA -0.185 52.839 53.050 -0.043 0.000 0.879 264 N CB 1.061 39.530 38.487 -0.030 0.000 1.214 264 N HN 0.343 nan 8.380 nan 0.000 0.510 265 V N 2.543 122.406 119.914 -0.085 0.000 2.461 265 V HA 0.424 4.545 4.120 0.002 0.000 0.275 265 V C -2.078 173.948 176.094 -0.114 0.000 1.047 265 V CA -1.370 60.861 62.300 -0.116 0.000 0.955 265 V CB 1.350 33.071 31.823 -0.171 0.000 0.988 265 V HN 0.200 nan 8.190 nan 0.000 0.471 266 P HA 0.447 nan 4.420 nan 0.000 0.290 266 P C -1.117 176.113 177.300 -0.118 0.000 1.276 266 P CA -0.309 62.740 63.100 -0.086 0.000 0.808 266 P CB 1.862 33.528 31.700 -0.055 0.000 0.966 267 V N 4.625 124.485 119.914 -0.091 0.000 2.760 267 V HA 0.403 4.524 4.120 0.002 0.000 0.309 267 V C 0.218 176.313 176.094 0.002 0.000 1.077 267 V CA -0.669 61.573 62.300 -0.095 0.000 0.910 267 V CB 2.365 34.088 31.823 -0.167 0.000 1.008 267 V HN 0.408 nan 8.190 nan 0.000 0.424 268 I N 3.471 124.057 120.570 0.028 0.000 2.330 268 I HA 0.617 4.788 4.170 0.002 0.000 0.289 268 I C 0.596 176.791 176.117 0.129 0.000 1.001 268 I CA -0.422 60.942 61.300 0.108 0.000 1.193 268 I CB 1.654 39.710 38.000 0.093 0.000 1.345 268 I HN 0.746 nan 8.210 nan 0.000 0.461 269 A N 6.559 129.492 122.820 0.189 0.000 2.366 269 A HA 0.624 4.945 4.320 0.002 0.000 0.272 269 A C -0.575 177.004 177.584 -0.009 0.000 1.135 269 A CA -0.294 51.782 52.037 0.065 0.000 0.804 269 A CB 1.034 20.210 19.000 0.292 0.000 1.064 269 A HN 0.533 nan 8.150 nan 0.000 0.499 270 V N 2.565 122.291 119.914 -0.312 0.000 2.777 270 V HA 0.772 4.893 4.120 0.002 0.000 0.306 270 V C 0.186 176.114 176.094 -0.277 0.000 1.112 270 V CA 0.556 62.789 62.300 -0.112 0.000 0.917 270 V CB 1.907 33.700 31.823 -0.050 0.000 1.018 270 V HN 1.481 nan 8.190 nan 0.000 0.426 271 G N 3.478 112.243 108.800 -0.059 0.000 3.222 271 G HA2 0.914 4.876 3.960 0.002 0.000 0.263 271 G HA3 0.914 4.876 3.960 0.002 0.000 0.263 271 G C -0.270 174.668 174.900 0.064 0.000 1.312 271 G CA -0.418 44.642 45.100 -0.067 0.000 0.934 271 G HN 1.469 nan 8.290 nan 0.000 0.577 272 G N -1.642 107.251 108.800 0.154 0.000 2.704 272 G HA2 0.486 4.447 3.960 0.002 0.000 0.293 272 G HA3 0.486 4.447 3.960 0.002 0.000 0.293 272 G C -0.288 174.700 174.900 0.147 0.000 1.421 272 G CA -0.625 44.531 45.100 0.094 0.000 0.870 272 G HN 0.531 nan 8.290 nan 0.000 0.492 273 L N 1.499 122.727 121.223 0.008 0.000 2.667 273 L HA 0.290 4.631 4.340 0.002 0.000 0.232 273 L C 1.877 178.691 176.870 -0.094 0.000 1.138 273 L CA 0.506 55.319 54.840 -0.046 0.000 0.921 273 L CB -0.424 41.591 42.059 -0.075 0.000 1.180 273 L HN 1.071 nan 8.230 nan 0.000 0.487 274 G N 0.929 109.696 108.800 -0.055 0.000 2.611 274 G HA2 -0.301 3.661 3.960 0.002 0.000 0.301 274 G HA3 -0.301 3.661 3.960 0.002 0.000 0.301 274 G C -0.113 174.807 174.900 0.034 0.000 1.233 274 G CA 0.031 45.147 45.100 0.026 0.000 0.993 274 G HN 0.030 nan 8.290 nan 0.000 0.553 275 V N 0.321 120.251 119.914 0.026 0.000 2.638 275 V HA 0.692 4.813 4.120 0.002 0.000 0.306 275 V C 1.073 177.122 176.094 -0.074 0.000 1.052 275 V CA 0.928 63.235 62.300 0.011 0.000 0.885 275 V CB 0.776 32.635 31.823 0.059 0.000 0.999 275 V HN 2.792 nan 8.190 nan 0.000 0.424 276 G N 3.464 112.216 108.800 -0.080 0.000 2.184 276 G HA2 -0.179 3.782 3.960 0.002 0.000 0.206 276 G HA3 -0.179 3.782 3.960 0.002 0.000 0.206 276 G C 0.479 175.289 174.900 -0.149 0.000 0.995 276 G CA 0.324 45.382 45.100 -0.071 0.000 0.651 276 G HN 0.573 nan 8.290 nan 0.000 0.511 277 I N -0.251 120.146 120.570 -0.289 0.000 2.512 277 I HA 0.327 4.499 4.170 0.002 0.000 0.247 277 I C 1.071 177.166 176.117 -0.037 0.000 1.094 277 I CA 1.130 62.227 61.300 -0.338 0.000 1.427 277 I CB 0.298 38.008 38.000 -0.483 0.000 1.149 277 I HN 0.107 nan 8.210 nan 0.000 0.438 278 K N 0.547 120.917 120.400 -0.050 0.000 2.535 278 K HA 0.173 4.495 4.320 0.002 0.000 0.251 278 K C -0.815 175.776 176.600 -0.015 0.000 0.942 278 K CA -0.441 55.844 56.287 -0.004 0.000 0.798 278 K CB 2.125 34.624 32.500 -0.001 0.000 1.267 278 K HN -0.181 nan 8.250 nan 0.000 0.434 279 D N 1.184 121.586 120.400 0.003 0.000 2.271 279 D HA 0.038 4.679 4.640 0.002 0.000 0.206 279 D C 0.051 176.354 176.300 0.005 0.000 0.967 279 D CA 0.702 54.704 54.000 0.003 0.000 0.867 279 D CB 0.635 41.440 40.800 0.008 0.000 0.960 279 D HN 0.151 nan 8.370 nan 0.000 0.509 280 V N 0.074 119.992 119.914 0.008 0.000 3.204 280 V HA 0.201 4.322 4.120 0.002 0.000 0.298 280 V C -1.904 174.202 176.094 0.020 0.000 1.328 280 V CA -0.964 61.346 62.300 0.016 0.000 1.035 280 V CB 2.609 34.448 31.823 0.026 0.000 1.095 280 V HN -0.211 nan 8.190 nan 0.000 0.442 281 D N 5.339 125.755 120.400 0.028 0.000 2.393 281 D HA 0.438 5.079 4.640 0.002 0.000 0.232 281 D C -1.592 174.734 176.300 0.044 0.000 1.192 281 D CA -2.057 51.966 54.000 0.038 0.000 0.882 281 D CB 1.919 42.748 40.800 0.048 0.000 1.038 281 D HN 0.361 nan 8.370 nan 0.000 0.499 282 P HA -0.093 nan 4.420 nan 0.000 0.225 282 P C 0.688 178.011 177.300 0.039 0.000 1.148 282 P CA 0.833 63.954 63.100 0.035 0.000 0.779 282 P CB 0.262 31.978 31.700 0.027 0.000 0.780 283 K N -0.545 119.881 120.400 0.044 0.000 2.432 283 K HA 0.065 4.387 4.320 0.002 0.000 0.196 283 K C 1.070 177.707 176.600 0.061 0.000 1.038 283 K CA 0.182 56.498 56.287 0.048 0.000 0.986 283 K CB -0.115 32.414 32.500 0.048 0.000 0.782 283 K HN 0.036 nan 8.250 nan 0.000 0.485 284 S N 1.286 117.028 115.700 0.070 0.000 2.548 284 S HA 0.054 4.525 4.470 0.002 0.000 0.277 284 S C 0.768 175.427 174.600 0.099 0.000 1.315 284 S CA -0.504 57.751 58.200 0.093 0.000 1.050 284 S CB 0.751 64.017 63.200 0.111 0.000 0.918 284 S HN 0.349 nan 8.310 nan 0.000 0.497 285 T N 2.952 117.573 114.554 0.112 0.000 3.228 285 T HA 0.271 4.622 4.350 0.002 0.000 0.278 285 T C 0.101 174.886 174.700 0.140 0.000 1.014 285 T CA -0.485 61.674 62.100 0.098 0.000 0.904 285 T CB -0.474 68.435 68.868 0.069 0.000 1.110 285 T HN 0.458 nan 8.240 nan 0.000 0.541 286 F N 3.764 123.715 119.950 0.002 0.000 2.623 286 F HA 0.387 4.915 4.527 0.002 0.000 0.383 286 F C 0.121 175.918 175.800 -0.006 0.000 1.077 286 F CA -0.938 57.058 58.000 -0.006 0.000 1.268 286 F CB 0.341 39.334 39.000 -0.012 0.000 1.053 286 F HN 0.001 nan 8.300 nan 0.000 0.571 287 R N 6.857 127.124 120.500 -0.390 0.000 2.494 287 R HA 0.317 4.659 4.340 0.002 0.000 0.284 287 R C -2.577 173.356 176.300 -0.612 0.000 1.525 287 R CA -2.082 53.765 56.100 -0.423 0.000 1.460 287 R CB -0.096 30.104 30.300 -0.167 0.000 1.134 287 R HN 0.428 nan 8.270 nan 0.000 0.592 288 P HA 0.175 nan 4.420 nan 0.000 0.274 288 P C -0.633 176.495 177.300 -0.286 0.000 1.231 288 P CA -0.251 62.434 63.100 -0.691 0.000 0.790 288 P CB 1.245 32.564 31.700 -0.635 0.000 0.951 289 D N 2.450 122.762 120.400 -0.146 0.000 2.441 289 D HA 0.250 4.891 4.640 0.002 0.000 0.221 289 D C 0.594 176.863 176.300 -0.051 0.000 1.156 289 D CA -0.003 53.950 54.000 -0.078 0.000 0.896 289 D CB 0.554 41.331 40.800 -0.038 0.000 1.028 289 D HN 0.237 nan 8.370 nan 0.000 0.509 295 T N -0.829 113.721 114.554 -0.007 0.000 2.916 295 T HA 0.840 5.191 4.350 0.002 0.000 0.292 295 T C -1.356 173.338 174.700 -0.010 0.000 1.055 295 T CA 0.181 62.270 62.100 -0.017 0.000 1.009 295 T CB 1.182 70.042 68.868 -0.013 0.000 1.118 295 T HN 0.857 nan 8.240 nan 0.000 0.497 296 A N 1.029 123.832 122.820 -0.027 0.000 2.608 296 A HA 0.615 4.936 4.320 0.002 0.000 0.292 296 A C 0.344 177.912 177.584 -0.027 0.000 1.066 296 A CA -0.039 51.991 52.037 -0.011 0.000 0.676 296 A CB 0.800 19.799 19.000 -0.001 0.000 1.277 296 A HN 1.036 nan 8.150 nan 0.000 0.413 297 S N -0.548 115.150 115.700 -0.004 0.000 2.539 297 S HA 0.180 4.651 4.470 0.002 0.000 0.221 297 S C 0.107 174.704 174.600 -0.005 0.000 0.987 297 S CA 0.752 58.947 58.200 -0.009 0.000 0.929 297 S CB -0.003 63.197 63.200 -0.001 0.000 0.832 297 S HN 0.818 nan 8.310 nan 0.000 0.492 298 D N -0.252 120.154 120.400 0.009 0.000 2.599 298 D HA 0.168 4.810 4.640 0.002 0.000 0.249 298 D C 0.824 177.142 176.300 0.030 0.000 1.313 298 D CA -0.070 53.952 54.000 0.037 0.000 0.815 298 D CB 0.160 41.007 40.800 0.078 0.000 1.077 298 D HN 0.217 nan 8.370 nan 0.000 0.492 299 T N -0.541 113.936 114.554 -0.127 0.000 3.056 299 T HA 0.099 4.450 4.350 0.002 0.000 0.241 299 T C 0.571 175.177 174.700 -0.156 0.000 1.006 299 T CA 0.242 62.170 62.100 -0.287 0.000 1.115 299 T CB 0.114 68.521 68.868 -0.769 0.000 0.939 299 T HN -0.050 nan 8.240 nan 0.000 0.462 300 K N 2.260 122.591 120.400 -0.115 0.000 2.206 300 K HA 0.216 4.538 4.320 0.002 0.000 0.268 300 K C 1.493 178.071 176.600 -0.037 0.000 1.111 300 K CA -0.387 55.861 56.287 -0.066 0.000 0.955 300 K CB -0.166 32.300 32.500 -0.056 0.000 1.406 300 K HN 0.533 nan 8.250 nan 0.000 0.427 301 c N 1.766 120.347 118.600 -0.030 0.000 2.432 301 c HA 0.091 4.662 4.570 0.002 0.000 0.280 301 c C 1.040 175.125 174.090 -0.008 0.000 1.353 301 c CA -0.434 55.884 56.329 -0.018 0.000 1.766 301 c CB -0.563 41.935 42.510 -0.020 0.000 1.924 301 c HN 0.373 nan 8.230 nan 0.000 0.509 305 G N 1.374 110.196 108.800 0.037 0.000 2.534 305 G HA2 0.114 4.076 3.960 0.002 0.000 0.217 305 G HA3 0.114 4.076 3.960 0.002 0.000 0.217 305 G C 0.557 175.503 174.900 0.076 0.000 1.128 305 G CA 1.030 46.161 45.100 0.051 0.000 0.784 305 G HN 0.546 nan 8.290 nan 0.000 0.542 306 L N 0.941 122.211 121.223 0.079 0.000 2.367 306 L HA 0.447 4.788 4.340 0.002 0.000 0.275 306 L C -0.277 176.667 176.870 0.123 0.000 1.129 306 L CA -1.525 53.385 54.840 0.116 0.000 0.839 306 L CB 0.565 42.681 42.059 0.096 0.000 1.133 306 L HN 0.218 nan 8.230 nan 0.000 0.453 307 H N 3.579 122.678 119.070 0.048 0.000 2.723 307 H HA 0.272 4.830 4.556 0.002 0.000 0.294 307 H C -1.003 174.289 175.328 -0.061 0.000 1.079 307 H CA -0.228 55.800 56.048 -0.033 0.000 1.411 307 H CB 0.354 30.065 29.762 -0.085 0.000 1.439 307 H HN 0.676 nan 8.280 nan 0.000 0.474 308 D N 3.695 123.773 120.400 -0.538 0.000 2.456 308 D HA 0.040 4.681 4.640 0.002 0.000 0.219 308 D C 0.157 176.049 176.300 -0.680 0.000 1.126 308 D CA -0.139 53.654 54.000 -0.345 0.000 0.890 308 D CB -0.006 40.699 40.800 -0.158 0.000 1.025 308 D HN 0.765 nan 8.370 nan 0.000 0.511 309 N N 1.011 119.094 118.700 -1.028 0.000 2.331 309 N HA -0.103 4.638 4.740 0.002 0.000 0.180 309 N C 1.395 176.410 175.510 -0.826 0.000 1.019 309 N CA 0.975 53.265 53.050 -1.267 0.000 0.881 309 N CB 0.350 37.418 38.487 -2.365 0.000 0.972 309 N HN 0.295 nan 8.380 nan 0.000 0.435 310 T N 0.362 114.737 114.554 -0.299 0.000 2.777 310 T HA -0.003 4.349 4.350 0.002 0.000 0.266 310 T C 1.253 175.939 174.700 -0.024 0.000 1.040 310 T CA 0.972 63.063 62.100 -0.014 0.000 1.141 310 T CB -0.038 68.935 68.868 0.175 0.000 0.868 310 T HN 0.298 nan 8.240 nan 0.000 0.444 311 N N 0.122 118.775 118.700 -0.078 0.000 2.227 311 N HA 0.303 5.044 4.740 0.002 0.000 0.196 311 N C 0.602 176.063 175.510 -0.082 0.000 1.142 311 N CA 0.256 53.266 53.050 -0.067 0.000 0.887 311 N CB 0.930 39.356 38.487 -0.100 0.000 1.022 311 N HN 0.312 nan 8.380 nan 0.000 0.500 312 A N 0.147 122.884 122.820 -0.138 0.000 2.573 312 A HA 0.200 4.521 4.320 0.002 0.000 0.269 312 A C -0.737 176.777 177.584 -0.117 0.000 0.901 312 A CA -0.266 51.699 52.037 -0.120 0.000 1.066 312 A CB 0.403 19.327 19.000 -0.127 0.000 1.221 312 A HN -0.057 nan 8.150 nan 0.000 0.483 313 D N 0.389 120.734 120.400 -0.091 0.000 2.336 313 D HA 0.132 4.773 4.640 0.002 0.000 0.248 313 D C 1.018 177.362 176.300 0.073 0.000 1.326 313 D CA -0.397 53.597 54.000 -0.010 0.000 0.973 313 D CB 0.902 41.666 40.800 -0.061 0.000 1.255 313 D HN 0.164 nan 8.370 nan 0.000 0.558 314 R N 2.650 123.181 120.500 0.052 0.000 2.096 314 R HA -0.167 4.174 4.340 0.002 0.000 0.240 314 R C 0.366 176.751 176.300 0.142 0.000 1.139 314 R CA 1.574 57.721 56.100 0.077 0.000 0.952 314 R CB -0.037 30.251 30.300 -0.019 0.000 0.854 314 R HN 0.384 nan 8.270 nan 0.000 0.436 315 D N -0.509 119.954 120.400 0.105 0.000 2.178 315 D HA -0.170 4.471 4.640 0.002 0.000 0.201 315 D C 1.650 178.005 176.300 0.090 0.000 0.980 315 D CA 1.022 55.077 54.000 0.091 0.000 0.842 315 D CB -0.526 40.310 40.800 0.061 0.000 0.948 315 D HN 0.340 nan 8.370 nan 0.000 0.472 316 Y N 1.797 122.091 120.300 -0.010 0.000 2.165 316 Y HA -0.236 4.316 4.550 0.004 0.000 0.286 316 Y C 1.772 177.662 175.900 -0.017 0.000 1.155 316 Y CA 1.694 59.763 58.100 -0.051 0.000 1.164 316 Y CB -0.034 38.342 38.460 -0.141 0.000 0.978 316 Y HN -0.140 nan 8.280 nan 0.000 0.513 317 D N -0.616 119.851 120.400 0.113 0.000 2.123 317 D HA -0.186 4.456 4.640 0.002 0.000 0.196 317 D C 2.251 178.490 176.300 -0.102 0.000 0.992 317 D CA 2.232 56.248 54.000 0.028 0.000 0.833 317 D CB -0.486 40.458 40.800 0.241 0.000 0.954 317 D HN 0.588 nan 8.370 nan 0.000 0.455 318 T N -1.122 113.422 114.554 -0.016 0.000 2.962 318 T HA -0.096 4.256 4.350 0.002 0.000 0.270 318 T C 1.855 176.513 174.700 -0.070 0.000 1.088 318 T CA 1.292 63.371 62.100 -0.035 0.000 1.127 318 T CB -0.328 68.572 68.868 0.053 0.000 0.883 318 T HN 0.094 nan 8.240 nan 0.000 0.493 319 V N -2.132 117.703 119.914 -0.131 0.000 3.542 319 V HA 0.467 4.589 4.120 0.002 0.000 0.296 319 V C 0.388 176.355 176.094 -0.213 0.000 1.364 319 V CA -0.538 61.680 62.300 -0.136 0.000 1.118 319 V CB -0.664 31.086 31.823 -0.122 0.000 0.972 319 V HN 0.348 nan 8.190 nan 0.000 0.430 320 N N 1.914 120.431 118.700 -0.305 0.000 2.679 320 N HA 0.287 5.028 4.740 0.002 0.000 0.302 320 N C -2.146 173.242 175.510 -0.203 0.000 1.941 320 N CA -0.775 52.087 53.050 -0.315 0.000 0.875 320 N CB 1.627 39.722 38.487 -0.653 0.000 1.278 320 N HN 0.310 nan 8.380 nan 0.000 0.490 321 P HA -0.211 nan 4.420 nan 0.000 0.219 321 P C 1.284 178.462 177.300 -0.204 0.000 1.146 321 P CA 1.296 64.270 63.100 -0.209 0.000 0.808 321 P CB 0.341 31.915 31.700 -0.209 0.000 0.779 322 E N 0.923 121.038 120.200 -0.142 0.000 2.097 322 E HA -0.256 4.095 4.350 0.002 0.000 0.196 322 E C 1.735 178.232 176.600 -0.171 0.000 1.000 322 E CA 1.244 57.551 56.400 -0.156 0.000 0.804 322 E CB -0.849 28.778 29.700 -0.121 0.000 0.740 322 E HN 0.184 nan 8.360 nan 0.000 0.454 323 E N 1.012 121.143 120.200 -0.116 0.000 2.038 323 E HA -0.134 4.218 4.350 0.002 0.000 0.195 323 E C 2.278 178.817 176.600 -0.101 0.000 1.000 323 E CA 1.769 58.126 56.400 -0.072 0.000 0.803 323 E CB -0.119 29.605 29.700 0.040 0.000 0.750 323 E HN 0.191 nan 8.360 nan 0.000 0.448 324 S N 0.024 115.646 115.700 -0.130 0.000 2.382 324 S HA -0.189 4.283 4.470 0.002 0.000 0.228 324 S C 2.002 176.490 174.600 -0.187 0.000 1.027 324 S CA 0.941 59.044 58.200 -0.162 0.000 0.991 324 S CB -0.331 62.708 63.200 -0.268 0.000 0.823 324 S HN 0.423 nan 8.310 nan 0.000 0.469 325 A N 1.393 124.079 122.820 -0.222 0.000 1.902 325 A HA -0.024 4.298 4.320 0.002 0.000 0.217 325 A C 2.113 179.586 177.584 -0.186 0.000 1.181 325 A CA 1.194 53.101 52.037 -0.216 0.000 0.623 325 A CB -0.725 18.143 19.000 -0.219 0.000 0.818 325 A HN 0.450 nan 8.150 nan 0.000 0.443 326 L N -0.965 120.125 121.223 -0.221 0.000 2.046 326 L HA -0.194 4.147 4.340 0.002 0.000 0.208 326 L C 2.855 179.639 176.870 -0.143 0.000 1.077 326 L CA 1.532 56.232 54.840 -0.233 0.000 0.747 326 L CB -0.457 41.410 42.059 -0.321 0.000 0.896 326 L HN 0.338 nan 8.230 nan 0.000 0.432 327 R N -0.181 120.252 120.500 -0.111 0.000 2.096 327 R HA -0.107 4.235 4.340 0.002 0.000 0.235 327 R C 2.368 178.630 176.300 -0.063 0.000 1.127 327 R CA 1.244 57.304 56.100 -0.067 0.000 0.968 327 R CB -0.468 29.811 30.300 -0.035 0.000 0.861 327 R HN 0.360 nan 8.270 nan 0.000 0.440 328 A N 1.245 124.014 122.820 -0.084 0.000 1.968 328 A HA -0.107 4.215 4.320 0.002 0.000 0.217 328 A C 2.069 179.619 177.584 -0.056 0.000 1.169 328 A CA 0.743 52.735 52.037 -0.075 0.000 0.638 328 A CB -0.289 18.646 19.000 -0.108 0.000 0.812 328 A HN 0.224 nan 8.150 nan 0.000 0.446 329 L N -0.036 121.149 121.223 -0.063 0.000 2.046 329 L HA -0.086 4.255 4.340 0.002 0.000 0.208 329 L C 2.294 179.154 176.870 -0.017 0.000 1.077 329 L CA 1.867 56.689 54.840 -0.031 0.000 0.747 329 L CB -0.616 41.417 42.059 -0.043 0.000 0.896 329 L HN 0.124 nan 8.230 nan 0.000 0.432 330 V N 0.366 120.256 119.914 -0.040 0.000 2.332 330 V HA -0.302 3.819 4.120 0.002 0.000 0.248 330 V C 2.769 178.848 176.094 -0.024 0.000 1.055 330 V CA 1.715 63.993 62.300 -0.037 0.000 1.038 330 V CB -1.339 30.453 31.823 -0.051 0.000 0.651 330 V HN 0.631 nan 8.190 nan 0.000 0.450 331 A N 0.280 123.085 122.820 -0.026 0.000 2.119 331 A HA -0.113 4.208 4.320 0.002 0.000 0.217 331 A C 2.368 179.939 177.584 -0.021 0.000 1.153 331 A CA 1.553 53.576 52.037 -0.023 0.000 0.692 331 A CB -0.473 18.512 19.000 -0.025 0.000 0.799 331 A HN 0.688 nan 8.150 nan 0.000 0.458 332 S N -0.499 115.199 115.700 -0.003 0.000 2.562 332 S HA 0.462 4.933 4.470 0.002 0.000 0.221 332 S C 0.896 175.509 174.600 0.022 0.000 0.975 332 S CA 0.323 58.521 58.200 -0.003 0.000 0.918 332 S CB -0.494 62.734 63.200 0.047 0.000 0.772 332 S HN 0.791 nan 8.310 nan 0.000 0.531 333 A N 2.247 125.089 122.820 0.036 0.000 2.409 333 A HA 0.484 4.805 4.320 0.002 0.000 0.262 333 A C 1.136 178.719 177.584 -0.002 0.000 1.113 333 A CA -0.450 51.612 52.037 0.041 0.000 0.790 333 A CB 0.415 19.405 19.000 -0.015 0.000 1.046 333 A HN 0.630 nan 8.150 nan 0.000 0.496 334 K N 2.053 122.457 120.400 0.007 0.000 2.323 334 K HA 0.237 4.558 4.320 0.002 0.000 0.197 334 K C 1.000 177.598 176.600 -0.004 0.000 1.043 334 K CA 1.027 57.307 56.287 -0.012 0.000 0.997 334 K CB 0.332 32.825 32.500 -0.011 0.000 0.807 334 K HN 0.604 nan 8.250 nan 0.000 0.497 335 G N 0.426 109.221 108.800 -0.007 0.000 2.714 335 G HA2 0.159 4.120 3.960 0.002 0.000 0.204 335 G HA3 0.159 4.120 3.960 0.002 0.000 0.204 335 G C -0.468 174.497 174.900 0.108 0.000 1.197 335 G CA 0.162 45.295 45.100 0.054 0.000 0.642 335 G HN 0.572 nan 8.290 nan 0.000 0.849 336 H N -1.562 117.495 119.070 -0.022 0.000 3.079 336 H HA 0.715 5.272 4.556 0.002 0.000 0.356 336 H C -1.714 173.593 175.328 -0.035 0.000 1.221 336 H CA -1.052 54.970 56.048 -0.043 0.000 1.185 336 H CB 1.293 31.029 29.762 -0.044 0.000 1.882 336 H HN 0.125 nan 8.280 nan 0.000 0.543 337 I N 1.920 122.500 120.570 0.018 0.000 2.466 337 I HA 0.324 4.495 4.170 0.002 0.000 0.289 337 I C -0.985 175.137 176.117 0.007 0.000 1.026 337 I CA -0.650 60.635 61.300 -0.025 0.000 1.078 337 I CB 2.039 40.015 38.000 -0.040 0.000 1.249 337 I HN 0.582 nan 8.210 nan 0.000 0.429 338 E N 6.485 126.691 120.200 0.010 0.000 2.176 338 E HA 0.624 4.975 4.350 0.002 0.000 0.267 338 E C -1.045 175.554 176.600 -0.001 0.000 0.893 338 E CA -0.292 56.103 56.400 -0.008 0.000 0.761 338 E CB 2.317 32.012 29.700 -0.009 0.000 1.133 338 E HN 0.385 nan 8.360 nan 0.000 0.409 339 I N 1.696 122.264 120.570 -0.004 0.000 2.406 339 I HA 0.375 4.546 4.170 0.002 0.000 0.290 339 I C -0.523 175.616 176.117 0.037 0.000 0.999 339 I CA -0.659 60.650 61.300 0.014 0.000 1.124 339 I CB 1.919 39.916 38.000 -0.006 0.000 1.289 339 I HN 0.305 nan 8.210 nan 0.000 0.441 340 S N 6.229 121.957 115.700 0.046 0.000 2.659 340 S HA 0.563 5.034 4.470 0.002 0.000 0.312 340 S C -0.908 173.778 174.600 0.143 0.000 1.114 340 S CA -0.558 57.683 58.200 0.068 0.000 1.063 340 S CB 0.727 63.874 63.200 -0.087 0.000 0.996 340 S HN 0.530 nan 8.310 nan 0.000 0.478 341 Q N 2.420 122.322 119.800 0.169 0.000 2.501 341 Q HA 0.288 4.629 4.340 0.002 0.000 0.288 341 Q C 0.395 176.510 176.000 0.190 0.000 1.051 341 Q CA -0.722 55.185 55.803 0.173 0.000 0.788 341 Q CB 1.430 30.256 28.738 0.147 0.000 1.469 341 Q HN 0.813 nan 8.270 nan 0.000 0.416 342 Q N 0.112 120.032 119.800 0.200 0.000 2.046 342 Q HA -0.091 4.250 4.340 0.002 0.000 0.200 342 Q C -0.561 175.562 176.000 0.205 0.000 0.975 342 Q CA 1.524 57.467 55.803 0.234 0.000 0.836 342 Q CB 0.569 29.484 28.738 0.296 0.000 0.896 342 Q HN 0.469 nan 8.270 nan 0.000 0.428 343 D N -1.653 118.890 120.400 0.239 0.000 2.655 343 D HA 0.136 4.777 4.640 0.002 0.000 0.229 343 D C -0.324 176.133 176.300 0.261 0.000 1.229 343 D CA -0.409 53.697 54.000 0.177 0.000 0.807 343 D CB 1.811 42.589 40.800 -0.037 0.000 1.514 343 D HN 0.016 nan 8.370 nan 0.000 0.444 344 L N 0.979 122.319 121.223 0.196 0.000 2.463 344 L HA 0.186 4.527 4.340 0.002 0.000 0.219 344 L C 0.154 177.201 176.870 0.295 0.000 1.088 344 L CA 0.908 55.882 54.840 0.224 0.000 0.849 344 L CB -0.191 41.961 42.059 0.155 0.000 1.012 344 L HN 0.242 nan 8.230 nan 0.000 0.468 345 N N -0.690 118.128 118.700 0.197 0.000 2.384 345 N HA 0.646 5.387 4.740 0.002 0.000 0.301 345 N C -0.451 175.050 175.510 -0.015 0.000 1.133 345 N CA -0.236 52.904 53.050 0.149 0.000 0.853 345 N CB 1.773 40.325 38.487 0.108 0.000 1.241 345 N HN 0.016 nan 8.380 nan 0.000 0.502 346 A N 0.000 122.807 122.820 -0.022 0.000 2.299 346 A HA 0.684 5.005 4.320 0.002 0.000 0.332 346 A C -0.223 177.270 177.584 -0.152 0.000 1.131 346 A CA -0.493 51.445 52.037 -0.165 0.000 0.844 346 A CB 0.359 19.306 19.000 -0.088 0.000 1.251 346 A HN 0.505 nan 8.150 nan 0.000 0.486 347 T N 0.739 115.173 114.554 -0.200 0.000 2.794 347 T HA 0.372 4.723 4.350 0.002 0.000 0.296 347 T C -0.429 174.176 174.700 -0.159 0.000 0.949 347 T CA 0.191 62.197 62.100 -0.156 0.000 1.101 347 T CB 0.071 68.842 68.868 -0.161 0.000 0.905 347 T HN 0.700 nan 8.240 nan 0.000 0.516 348 c N 7.415 125.947 118.600 -0.113 0.000 2.408 348 c HA 0.709 5.281 4.570 0.002 0.000 0.321 348 c C -2.003 172.042 174.090 -0.075 0.000 1.245 348 c CA -1.933 54.334 56.329 -0.103 0.000 1.523 348 c CB 0.535 43.001 42.510 -0.072 0.000 2.178 348 c HN 0.736 nan 8.230 nan 0.000 0.488 349 P HA 0.342 nan 4.420 nan 0.000 0.275 349 P C -2.366 174.829 177.300 -0.175 0.000 1.266 349 P CA -0.770 62.274 63.100 -0.093 0.000 0.793 349 P CB 0.222 31.900 31.700 -0.036 0.000 1.074 350 P HA 0.147 nan 4.420 nan 0.000 0.255 350 P C 0.133 177.288 177.300 -0.241 0.000 1.248 350 P CA 0.516 63.486 63.100 -0.216 0.000 0.807 350 P CB 0.485 31.944 31.700 -0.402 0.000 1.150 351 L N 2.030 123.043 121.223 -0.350 0.000 2.352 351 L HA 0.489 4.831 4.340 0.002 0.000 0.269 351 L C -2.236 174.510 176.870 -0.208 0.000 1.034 351 L CA -2.435 52.138 54.840 -0.445 0.000 0.806 351 L CB 1.248 42.988 42.059 -0.531 0.000 1.244 351 L HN -0.165 nan 8.230 nan 0.000 0.447 352 P HA 0.167 nan 4.420 nan 0.000 0.274 352 P C 0.367 177.607 177.300 -0.101 0.000 1.237 352 P CA -0.386 62.657 63.100 -0.096 0.000 0.793 352 P CB 1.093 32.745 31.700 -0.080 0.000 0.977 353 R N 1.081 121.530 120.500 -0.084 0.000 2.092 353 R HA -0.088 4.253 4.340 0.002 0.000 0.231 353 R C 0.279 176.659 176.300 0.133 0.000 1.119 353 R CA 1.545 57.657 56.100 0.020 0.000 0.970 353 R CB -0.149 30.209 30.300 0.097 0.000 0.864 353 R HN 0.682 nan 8.270 nan 0.000 0.440 354 Y N -3.841 116.435 120.300 -0.039 0.000 2.656 354 Y HA 0.338 4.886 4.550 -0.004 0.000 0.334 354 Y C -1.673 174.253 175.900 0.042 0.000 1.179 354 Y CA -1.894 56.214 58.100 0.013 0.000 1.050 354 Y CB 0.663 39.051 38.460 -0.120 0.000 1.308 354 Y HN -0.256 nan 8.280 nan 0.000 0.456 355 D N 2.190 122.765 120.400 0.291 0.000 2.365 355 D HA 0.244 4.885 4.640 0.002 0.000 0.237 355 D C 0.885 177.382 176.300 0.328 0.000 1.190 355 D CA 0.083 54.203 54.000 0.201 0.000 0.867 355 D CB 0.724 41.643 40.800 0.199 0.000 1.050 355 D HN 0.728 nan 8.370 nan 0.000 0.491 356 I N 3.470 124.116 120.570 0.126 0.000 2.163 356 I HA -0.287 3.885 4.170 0.002 0.000 0.243 356 I C 2.465 178.717 176.117 0.225 0.000 1.085 356 I CA 0.808 62.231 61.300 0.205 0.000 1.347 356 I CB -0.119 37.901 38.000 0.033 0.000 1.044 356 I HN 0.313 nan 8.210 nan 0.000 0.408 357 R N 0.355 120.939 120.500 0.140 0.000 2.105 357 R HA -0.205 4.137 4.340 0.002 0.000 0.239 357 R C 2.321 178.693 176.300 0.121 0.000 1.135 357 R CA 1.442 57.611 56.100 0.114 0.000 0.967 357 R CB -0.545 29.804 30.300 0.082 0.000 0.861 357 R HN 0.279 nan 8.270 nan 0.000 0.442 358 L N -0.369 120.942 121.223 0.147 0.000 2.027 358 L HA -0.167 4.174 4.340 0.002 0.000 0.206 358 L C 1.816 178.743 176.870 0.096 0.000 1.074 358 L CA 1.733 56.630 54.840 0.095 0.000 0.745 358 L CB -0.525 41.584 42.059 0.083 0.000 0.898 358 L HN 0.054 nan 8.230 nan 0.000 0.433 359 Y N 0.213 120.564 120.300 0.084 0.000 2.224 359 Y HA -0.238 4.317 4.550 0.008 0.000 0.289 359 Y C 2.439 178.358 175.900 0.032 0.000 1.146 359 Y CA 1.770 59.896 58.100 0.045 0.000 1.182 359 Y CB -0.498 37.978 38.460 0.027 0.000 0.983 359 Y HN 0.301 nan 8.280 nan 0.000 0.524 360 D N -0.631 119.891 120.400 0.203 0.000 2.144 360 D HA -0.157 4.484 4.640 0.002 0.000 0.199 360 D C 2.224 178.561 176.300 0.062 0.000 0.984 360 D CA 1.300 55.368 54.000 0.115 0.000 0.834 360 D CB -0.386 40.473 40.800 0.098 0.000 0.955 360 D HN 0.345 nan 8.370 nan 0.000 0.465 361 A N 0.458 123.306 122.820 0.047 0.000 1.873 361 A HA -0.092 4.229 4.320 0.002 0.000 0.215 361 A C 2.384 179.961 177.584 -0.011 0.000 1.186 361 A CA 0.794 52.838 52.037 0.011 0.000 0.616 361 A CB -0.757 18.242 19.000 -0.001 0.000 0.823 361 A HN 0.202 nan 8.150 nan 0.000 0.442 362 L N -0.543 120.661 121.223 -0.032 0.000 2.042 362 L HA -0.241 4.101 4.340 0.002 0.000 0.210 362 L C 3.106 179.959 176.870 -0.029 0.000 1.076 362 L CA 1.216 56.022 54.840 -0.057 0.000 0.749 362 L CB -0.659 41.323 42.059 -0.128 0.000 0.893 362 L HN 0.436 nan 8.230 nan 0.000 0.432 363 A N 0.134 122.956 122.820 0.004 0.000 1.883 363 A HA -0.221 4.101 4.320 0.002 0.000 0.217 363 A C 2.563 180.148 177.584 0.002 0.000 1.186 363 A CA 1.948 53.995 52.037 0.016 0.000 0.624 363 A CB -0.880 18.147 19.000 0.045 0.000 0.822 363 A HN 0.410 nan 8.150 nan 0.000 0.444 364 A N -0.597 122.226 122.820 0.004 0.000 1.940 364 A HA -0.184 4.138 4.320 0.002 0.000 0.219 364 A C 2.130 179.705 177.584 -0.016 0.000 1.176 364 A CA 1.912 53.947 52.037 -0.003 0.000 0.631 364 A CB -0.354 18.646 19.000 -0.001 0.000 0.814 364 A HN 0.401 nan 8.150 nan 0.000 0.446 365 K N -0.732 119.655 120.400 -0.023 0.000 2.031 365 K HA 0.009 4.331 4.320 0.002 0.000 0.205 365 K C 2.064 178.638 176.600 -0.043 0.000 1.049 365 K CA 1.420 57.687 56.287 -0.033 0.000 0.939 365 K CB -0.473 32.004 32.500 -0.038 0.000 0.717 365 K HN 0.587 nan 8.250 nan 0.000 0.438 366 M N 0.398 119.971 119.600 -0.044 0.000 2.159 366 M HA -0.130 4.351 4.480 0.002 0.000 0.263 366 M C 2.294 178.567 176.300 -0.046 0.000 1.063 366 M CA 1.542 56.809 55.300 -0.055 0.000 1.110 366 M CB -0.436 32.137 32.600 -0.045 0.000 1.374 366 M HN 0.090 nan 8.290 nan 0.000 0.411 367 A N 0.186 122.988 122.820 -0.029 0.000 2.019 367 A HA 0.035 4.356 4.320 0.002 0.000 0.219 367 A C 2.022 179.590 177.584 -0.028 0.000 1.164 367 A CA 1.735 53.758 52.037 -0.023 0.000 0.644 367 A CB -0.596 18.396 19.000 -0.012 0.000 0.805 367 A HN 0.512 nan 8.150 nan 0.000 0.449 368 A N -1.812 120.988 122.820 -0.032 0.000 2.460 368 A HA 0.465 4.786 4.320 0.002 0.000 0.258 368 A C 1.534 179.092 177.584 -0.044 0.000 1.300 368 A CA 0.895 52.912 52.037 -0.033 0.000 0.913 368 A CB -0.931 18.052 19.000 -0.028 0.000 1.031 368 A HN 1.801 nan 8.150 nan 0.000 0.512 369 G N -1.068 107.697 108.800 -0.059 0.000 2.143 369 G HA2 -0.206 3.755 3.960 0.002 0.000 0.248 369 G HA3 -0.206 3.755 3.960 0.002 0.000 0.248 369 G C 0.183 175.022 174.900 -0.101 0.000 0.991 369 G CA 0.247 45.296 45.100 -0.084 0.000 0.689 369 G HN 0.773 nan 8.290 nan 0.000 0.522 370 V N 1.648 121.511 119.914 -0.084 0.000 2.530 370 V HA 0.395 4.517 4.120 0.002 0.000 0.282 370 V C 0.595 176.621 176.094 -0.113 0.000 1.048 370 V CA -0.550 61.704 62.300 -0.076 0.000 0.997 370 V CB 1.516 33.310 31.823 -0.048 0.000 0.987 370 V HN 0.225 nan 8.190 nan 0.000 0.477 371 K N 3.640 123.968 120.400 -0.120 0.000 2.174 371 K HA 0.598 4.919 4.320 0.002 0.000 0.275 371 K C -0.780 175.778 176.600 -0.070 0.000 1.015 371 K CA -0.416 55.749 56.287 -0.202 0.000 0.933 371 K CB 1.944 34.271 32.500 -0.289 0.000 1.025 371 K HN 0.395 nan 8.250 nan 0.000 0.463 372 V N 3.027 122.904 119.914 -0.062 0.000 2.525 372 V HA 0.378 4.500 4.120 0.002 0.000 0.299 372 V C -0.156 175.922 176.094 -0.027 0.000 1.034 372 V CA -0.914 61.363 62.300 -0.038 0.000 0.863 372 V CB 1.906 33.698 31.823 -0.051 0.000 0.999 372 V HN 0.646 nan 8.190 nan 0.000 0.423 373 R N 4.867 125.329 120.500 -0.063 0.000 2.445 373 R HA 0.764 5.105 4.340 0.002 0.000 0.308 373 R C -1.576 174.690 176.300 -0.057 0.000 0.961 373 R CA -0.589 55.435 56.100 -0.127 0.000 0.862 373 R CB 1.392 31.524 30.300 -0.280 0.000 1.144 373 R HN 0.713 nan 8.270 nan 0.000 0.447 374 I N 4.875 125.441 120.570 -0.007 0.000 2.410 374 I HA 0.277 4.449 4.170 0.002 0.000 0.286 374 I C -0.826 175.364 176.117 0.121 0.000 1.009 374 I CA -0.943 60.381 61.300 0.039 0.000 1.111 374 I CB 2.167 40.176 38.000 0.015 0.000 1.262 374 I HN 0.268 nan 8.210 nan 0.000 0.443 375 V N 7.150 127.156 119.914 0.153 0.000 2.384 375 V HA 0.525 4.646 4.120 0.002 0.000 0.287 375 V C 0.113 176.329 176.094 0.203 0.000 1.020 375 V CA -0.620 61.819 62.300 0.231 0.000 0.850 375 V CB 1.688 33.700 31.823 0.314 0.000 0.987 375 V HN 0.533 nan 8.190 nan 0.000 0.436 376 V N 1.847 121.886 119.914 0.208 0.000 3.166 376 V HA 0.740 4.862 4.120 0.002 0.000 0.317 376 V C 0.222 176.454 176.094 0.230 0.000 1.136 376 V CA -0.795 61.622 62.300 0.194 0.000 1.035 376 V CB 1.951 33.870 31.823 0.159 0.000 1.110 376 V HN 0.667 nan 8.190 nan 0.000 0.450 377 S N 0.564 116.394 115.700 0.218 0.000 2.576 377 S HA 0.136 4.607 4.470 0.002 0.000 0.276 377 S C -0.074 174.658 174.600 0.220 0.000 1.339 377 S CA -0.125 58.224 58.200 0.248 0.000 1.039 377 S CB 0.204 63.555 63.200 0.251 0.000 0.902 377 S HN 1.075 nan 8.310 nan 0.000 0.516 378 D N 3.757 124.299 120.400 0.237 0.000 2.434 378 D HA 0.149 4.791 4.640 0.002 0.000 0.252 378 D C -1.605 174.784 176.300 0.149 0.000 1.185 378 D CA -1.670 52.439 54.000 0.181 0.000 0.886 378 D CB 1.153 42.069 40.800 0.192 0.000 1.148 378 D HN 0.212 nan 8.370 nan 0.000 0.483 379 P HA -0.155 nan 4.420 nan 0.000 0.219 379 P C 0.863 178.212 177.300 0.081 0.000 1.144 379 P CA 1.474 64.627 63.100 0.087 0.000 0.806 379 P CB 0.103 31.842 31.700 0.066 0.000 0.771 380 A N -0.322 122.548 122.820 0.084 0.000 2.076 380 A HA -0.211 4.111 4.320 0.002 0.000 0.220 380 A C 1.970 179.608 177.584 0.091 0.000 1.160 380 A CA 1.394 53.473 52.037 0.070 0.000 0.653 380 A CB -1.221 17.812 19.000 0.055 0.000 0.801 380 A HN 0.198 nan 8.150 nan 0.000 0.455 381 N N -0.455 118.325 118.700 0.134 0.000 2.571 381 N HA -0.059 4.682 4.740 0.002 0.000 0.189 381 N C 0.958 176.555 175.510 0.146 0.000 1.154 381 N CA 0.325 53.481 53.050 0.177 0.000 0.907 381 N CB -0.113 38.523 38.487 0.249 0.000 0.977 381 N HN 0.580 nan 8.380 nan 0.000 0.449 390 Y N 2.115 122.487 120.300 0.119 0.000 2.718 390 Y HA 0.706 5.257 4.550 0.002 0.000 0.322 390 Y C 0.850 176.817 175.900 0.112 0.000 1.122 390 Y CA 0.518 58.704 58.100 0.144 0.000 1.348 390 Y CB 0.690 39.247 38.460 0.162 0.000 1.174 390 Y HN 0.253 nan 8.280 nan 0.000 0.523 391 S N -0.162 115.619 115.700 0.135 0.000 2.552 391 S HA 0.339 4.810 4.470 0.002 0.000 0.272 391 S C -0.512 174.079 174.600 -0.015 0.000 1.150 391 S CA -0.609 57.635 58.200 0.075 0.000 0.849 391 S CB 1.327 64.592 63.200 0.108 0.000 1.113 391 S HN 0.351 nan 8.310 nan 0.000 0.458 392 Q N 2.047 121.810 119.800 -0.062 0.000 2.118 392 Q HA 0.386 4.727 4.340 0.002 0.000 0.219 392 Q C -0.142 175.824 176.000 -0.056 0.000 0.794 392 Q CA -0.029 55.712 55.803 -0.103 0.000 1.035 392 Q CB 0.564 29.162 28.738 -0.234 0.000 1.177 392 Q HN 0.746 nan 8.270 nan 0.000 0.478 393 I N -4.055 116.508 120.570 -0.012 0.000 2.892 393 I HA 0.448 4.619 4.170 0.002 0.000 0.306 393 I C 0.356 176.484 176.117 0.019 0.000 1.078 393 I CA -1.088 60.217 61.300 0.008 0.000 1.032 393 I CB 1.931 39.947 38.000 0.028 0.000 1.229 393 I HN -0.252 nan 8.210 nan 0.000 0.435 394 K N 0.945 121.356 120.400 0.018 0.000 2.284 394 K HA 0.204 4.526 4.320 0.002 0.000 0.198 394 K C 0.498 177.116 176.600 0.030 0.000 1.048 394 K CA 0.586 56.886 56.287 0.022 0.000 0.987 394 K CB 0.348 32.856 32.500 0.014 0.000 0.800 394 K HN 0.704 nan 8.250 nan 0.000 0.486 395 S N -0.749 114.970 115.700 0.032 0.000 2.547 395 S HA 0.254 4.726 4.470 0.002 0.000 0.270 395 S C 0.264 174.890 174.600 0.045 0.000 1.150 395 S CA -0.775 57.447 58.200 0.037 0.000 0.850 395 S CB 0.856 64.073 63.200 0.028 0.000 1.118 395 S HN 0.081 nan 8.310 nan 0.000 0.461 396 L N 2.795 124.049 121.223 0.053 0.000 2.265 396 L HA -0.033 4.309 4.340 0.002 0.000 0.215 396 L C 2.677 179.579 176.870 0.054 0.000 1.117 396 L CA 1.455 56.333 54.840 0.063 0.000 0.782 396 L CB -0.560 41.543 42.059 0.072 0.000 0.914 396 L HN 0.883 nan 8.230 nan 0.000 0.441 397 S N -0.638 115.086 115.700 0.040 0.000 2.419 397 S HA -0.221 4.250 4.470 0.002 0.000 0.235 397 S C 1.611 176.222 174.600 0.019 0.000 1.019 397 S CA 1.103 59.321 58.200 0.029 0.000 0.982 397 S CB -0.342 62.870 63.200 0.020 0.000 0.789 397 S HN 0.516 nan 8.310 nan 0.000 0.490 398 E N 0.695 120.906 120.200 0.019 0.000 2.265 398 E HA -0.003 4.348 4.350 0.002 0.000 0.196 398 E C 1.701 178.300 176.600 -0.001 0.000 0.996 398 E CA 1.184 57.584 56.400 -0.000 0.000 0.832 398 E CB -0.257 29.449 29.700 0.010 0.000 0.756 398 E HN 0.658 nan 8.360 nan 0.000 0.491 399 I N 0.143 120.747 120.570 0.057 0.000 2.512 399 I HA -0.173 3.999 4.170 0.002 0.000 0.247 399 I C 2.520 178.711 176.117 0.122 0.000 1.094 399 I CA 0.682 62.064 61.300 0.137 0.000 1.427 399 I CB -0.079 38.006 38.000 0.142 0.000 1.149 399 I HN 0.064 nan 8.210 nan 0.000 0.438 400 S N 0.374 116.119 115.700 0.074 0.000 2.382 400 S HA -0.191 4.280 4.470 0.002 0.000 0.228 400 S C 1.603 176.223 174.600 0.033 0.000 1.027 400 S CA 1.323 59.559 58.200 0.060 0.000 0.991 400 S CB -0.504 62.727 63.200 0.051 0.000 0.823 400 S HN 0.318 nan 8.310 nan 0.000 0.469 401 D N 1.792 122.195 120.400 0.006 0.000 2.117 401 D HA -0.045 4.597 4.640 0.002 0.000 0.197 401 D C 2.080 178.345 176.300 -0.058 0.000 0.987 401 D CA 1.743 55.731 54.000 -0.020 0.000 0.829 401 D CB -0.890 39.893 40.800 -0.029 0.000 0.961 401 D HN 0.473 nan 8.370 nan 0.000 0.460 402 T N 1.056 115.535 114.554 -0.125 0.000 2.737 402 T HA -0.055 4.296 4.350 0.002 0.000 0.265 402 T C 2.258 176.891 174.700 -0.110 0.000 1.038 402 T CA 0.516 62.431 62.100 -0.308 0.000 1.144 402 T CB -0.294 68.084 68.868 -0.816 0.000 0.866 402 T HN 0.107 nan 8.240 nan 0.000 0.434 403 L N 0.472 121.758 121.223 0.106 0.000 2.042 403 L HA -0.104 4.238 4.340 0.002 0.000 0.210 403 L C 2.919 179.828 176.870 0.064 0.000 1.076 403 L CA 1.366 56.302 54.840 0.160 0.000 0.749 403 L CB -0.487 41.646 42.059 0.124 0.000 0.893 403 L HN 0.157 nan 8.230 nan 0.000 0.432 404 R N 0.292 120.811 120.500 0.033 0.000 2.073 404 R HA -0.173 4.169 4.340 0.002 0.000 0.234 404 R C 2.130 178.437 176.300 0.012 0.000 1.134 404 R CA 1.844 57.955 56.100 0.019 0.000 0.952 404 R CB -0.162 30.146 30.300 0.014 0.000 0.850 404 R HN 0.401 nan 8.270 nan 0.000 0.433 405 N N 0.398 119.095 118.700 -0.005 0.000 2.149 405 N HA -0.149 4.593 4.740 0.002 0.000 0.188 405 N C 1.686 177.204 175.510 0.013 0.000 1.019 405 N CA 1.072 54.121 53.050 -0.003 0.000 0.857 405 N CB -0.237 38.239 38.487 -0.018 0.000 0.997 405 N HN 0.143 nan 8.380 nan 0.000 0.426 406 R N 0.671 121.184 120.500 0.022 0.000 2.119 406 R HA 0.138 4.479 4.340 0.002 0.000 0.222 406 R C 2.296 178.621 176.300 0.043 0.000 1.088 406 R CA 0.228 56.357 56.100 0.049 0.000 0.984 406 R CB -1.044 29.312 30.300 0.093 0.000 0.884 406 R HN 0.297 nan 8.270 nan 0.000 0.447 407 L N 0.390 121.635 121.223 0.037 0.000 2.131 407 L HA -0.120 4.221 4.340 0.002 0.000 0.210 407 L C 2.372 179.253 176.870 0.018 0.000 1.092 407 L CA 1.303 56.158 54.840 0.025 0.000 0.759 407 L CB -0.495 41.576 42.059 0.020 0.000 0.903 407 L HN 0.137 nan 8.230 nan 0.000 0.435 408 A N 0.090 122.920 122.820 0.017 0.000 1.940 408 A HA -0.258 4.064 4.320 0.002 0.000 0.219 408 A C 1.964 179.555 177.584 0.013 0.000 1.176 408 A CA 2.107 54.152 52.037 0.013 0.000 0.631 408 A CB -0.837 18.169 19.000 0.011 0.000 0.814 408 A HN 0.577 nan 8.150 nan 0.000 0.446 409 N N -0.327 118.384 118.700 0.017 0.000 2.289 409 N HA -0.107 4.635 4.740 0.002 0.000 0.184 409 N C 1.410 176.928 175.510 0.013 0.000 1.016 409 N CA 1.551 54.611 53.050 0.016 0.000 0.872 409 N CB -0.247 38.253 38.487 0.022 0.000 0.973 409 N HN 0.807 nan 8.380 nan 0.000 0.433 410 I N -3.453 117.125 120.570 0.013 0.000 4.154 410 I HA 0.222 4.393 4.170 0.002 0.000 0.334 410 I C 0.976 177.096 176.117 0.005 0.000 1.371 410 I CA -0.036 61.270 61.300 0.009 0.000 1.110 410 I CB 0.536 38.542 38.000 0.010 0.000 1.085 410 I HN -0.106 nan 8.210 nan 0.000 0.398 411 T N -3.179 111.378 114.554 0.006 0.000 3.040 411 T HA 0.488 4.840 4.350 0.002 0.000 0.266 411 T C 1.453 176.155 174.700 0.003 0.000 1.005 411 T CA 0.387 62.489 62.100 0.003 0.000 0.906 411 T CB 0.649 69.519 68.868 0.003 0.000 1.082 411 T HN 0.611 nan 8.240 nan 0.000 0.531 412 G N 0.045 108.848 108.800 0.004 0.000 2.176 412 G HA2 0.270 4.231 3.960 0.002 0.000 0.253 412 G HA3 0.270 4.231 3.960 0.002 0.000 0.253 412 G C 0.538 175.441 174.900 0.004 0.000 0.979 412 G CA -0.259 44.844 45.100 0.004 0.000 0.641 412 G HN 1.716 nan 8.290 nan 0.000 0.530 413 G N -2.313 106.490 108.800 0.006 0.000 2.337 413 G HA2 0.497 4.459 3.960 0.002 0.000 0.298 413 G HA3 0.497 4.459 3.960 0.002 0.000 0.298 413 G C 0.154 175.058 174.900 0.007 0.000 1.335 413 G CA 0.603 45.707 45.100 0.006 0.000 0.875 413 G HN 0.263 nan 8.290 nan 0.000 0.579 414 Q N -0.508 119.296 119.800 0.007 0.000 2.123 414 Q HA -0.067 4.274 4.340 0.002 0.000 0.199 414 Q C 2.599 178.604 176.000 0.008 0.000 0.966 414 Q CA 1.748 57.556 55.803 0.007 0.000 0.845 414 Q CB -0.065 28.677 28.738 0.007 0.000 0.907 414 Q HN 0.711 nan 8.270 nan 0.000 0.439 415 Q N 0.273 120.077 119.800 0.007 0.000 2.050 415 Q HA -0.029 4.312 4.340 0.002 0.000 0.202 415 Q C 0.918 176.923 176.000 0.008 0.000 0.980 415 Q CA 0.904 56.712 55.803 0.008 0.000 0.840 415 Q CB -0.086 28.656 28.738 0.007 0.000 0.898 415 Q HN 0.238 nan 8.270 nan 0.000 0.424 419 K N 0.448 120.856 120.400 0.013 0.000 2.057 419 K HA -0.111 4.210 4.320 0.002 0.000 0.207 419 K C 1.836 178.447 176.600 0.019 0.000 1.049 419 K CA 2.123 58.420 56.287 0.017 0.000 0.931 419 K CB -0.206 32.304 32.500 0.016 0.000 0.714 419 K HN 0.470 nan 8.250 nan 0.000 0.440 420 T N 0.773 115.336 114.554 0.015 0.000 2.708 420 T HA -0.148 4.203 4.350 0.002 0.000 0.266 420 T C 1.866 176.572 174.700 0.011 0.000 1.037 420 T CA 1.424 63.532 62.100 0.014 0.000 1.146 420 T CB -0.332 68.543 68.868 0.010 0.000 0.865 420 T HN 0.413 nan 8.240 nan 0.000 0.435 421 A N 1.203 124.026 122.820 0.004 0.000 1.933 421 A HA -0.064 4.258 4.320 0.002 0.000 0.218 421 A C 2.307 179.889 177.584 -0.004 0.000 1.175 421 A CA 1.848 53.882 52.037 -0.006 0.000 0.628 421 A CB -0.690 18.306 19.000 -0.007 0.000 0.814 421 A HN 0.536 nan 8.150 nan 0.000 0.444 422 M N -0.925 118.682 119.600 0.010 0.000 2.077 422 M HA -0.153 4.328 4.480 0.002 0.000 0.261 422 M C 2.155 178.479 176.300 0.040 0.000 1.070 422 M CA 2.030 57.343 55.300 0.021 0.000 1.125 422 M CB -0.350 32.267 32.600 0.028 0.000 1.339 422 M HN 0.437 nan 8.290 nan 0.000 0.409 423 c N 0.375 119.003 118.600 0.047 0.000 2.419 423 c HA -0.078 4.493 4.570 0.002 0.000 0.281 423 c C 2.724 176.872 174.090 0.097 0.000 1.336 423 c CA 1.347 57.718 56.329 0.071 0.000 1.770 423 c CB -1.161 41.382 42.510 0.056 0.000 1.929 423 c HN 0.627 nan 8.230 nan 0.000 0.509 424 S N 0.393 116.125 115.700 0.054 0.000 2.496 424 S HA 0.005 4.476 4.470 0.002 0.000 0.224 424 S C 1.212 175.775 174.600 -0.061 0.000 0.996 424 S CA 0.713 58.935 58.200 0.037 0.000 0.927 424 S CB -0.165 63.032 63.200 -0.005 0.000 0.774 424 S HN 0.685 nan 8.310 nan 0.000 0.524 425 N N 0.326 118.977 118.700 -0.082 0.000 2.143 425 N HA 0.230 4.972 4.740 0.002 0.000 0.229 425 N C -0.992 174.440 175.510 -0.130 0.000 1.294 425 N CA -0.022 52.863 53.050 -0.275 0.000 0.883 425 N CB 1.093 39.464 38.487 -0.193 0.000 1.148 425 N HN 0.222 nan 8.380 nan 0.000 0.511 426 L N 1.489 122.784 121.223 0.119 0.000 2.346 426 L HA 0.420 4.762 4.340 0.002 0.000 0.276 426 L C -0.841 176.186 176.870 0.262 0.000 1.006 426 L CA -0.312 54.622 54.840 0.157 0.000 0.817 426 L CB 1.820 43.929 42.059 0.083 0.000 1.272 426 L HN -0.101 nan 8.230 nan 0.000 0.421 427 Q N 4.376 124.260 119.800 0.140 0.000 2.333 427 Q HA 0.616 4.957 4.340 0.002 0.000 0.268 427 Q C -1.639 174.413 176.000 0.087 0.000 1.007 427 Q CA -0.638 55.192 55.803 0.045 0.000 0.810 427 Q CB 2.461 30.982 28.738 -0.361 0.000 1.264 427 Q HN 0.539 nan 8.270 nan 0.000 0.452 428 L N 2.570 123.907 121.223 0.190 0.000 2.406 428 L HA 0.885 5.226 4.340 0.002 0.000 0.272 428 L C -1.689 175.315 176.870 0.223 0.000 0.980 428 L CA -0.154 54.791 54.840 0.175 0.000 0.831 428 L CB 1.648 43.779 42.059 0.119 0.000 1.253 428 L HN 0.715 nan 8.230 nan 0.000 0.406 429 A N 2.090 125.056 122.820 0.243 0.000 2.599 429 A HA 0.845 5.166 4.320 0.002 0.000 0.290 429 A C -0.705 176.994 177.584 0.192 0.000 1.101 429 A CA -0.042 52.119 52.037 0.207 0.000 0.674 429 A CB 1.398 20.536 19.000 0.230 0.000 1.277 429 A HN 0.736 nan 8.150 nan 0.000 0.419 430 T N -1.769 112.873 114.554 0.148 0.000 2.945 430 T HA 0.645 4.996 4.350 0.002 0.000 0.286 430 T C -0.378 174.435 174.700 0.187 0.000 1.025 430 T CA -0.420 61.787 62.100 0.179 0.000 1.039 430 T CB 0.981 69.937 68.868 0.147 0.000 1.068 430 T HN 1.131 nan 8.240 nan 0.000 0.497 431 F N 1.990 121.985 119.950 0.075 0.000 2.427 431 F HA 0.582 5.110 4.527 0.001 0.000 0.352 431 F C 0.343 176.040 175.800 -0.172 0.000 1.100 431 F CA -0.856 57.156 58.000 0.019 0.000 1.191 431 F CB 0.512 39.566 39.000 0.090 0.000 1.128 431 F HN 0.598 nan 8.300 nan 0.000 0.533 432 R N 2.664 122.506 120.500 -1.096 0.000 2.795 432 R HA 0.402 4.743 4.340 0.002 0.000 0.275 432 R C 0.045 175.254 176.300 -1.817 0.000 0.981 432 R CA -0.286 54.733 56.100 -1.802 0.000 0.917 432 R CB 1.860 31.637 30.300 -0.871 0.000 1.202 432 R HN 0.655 nan 8.270 nan 0.000 0.469 433 S N -1.393 113.149 115.700 -1.930 0.000 2.559 433 S HA 0.116 4.587 4.470 0.002 0.000 0.226 433 S C 0.369 174.450 174.600 -0.865 0.000 1.000 433 S CA -0.161 57.516 58.200 -0.871 0.000 0.948 433 S CB 0.248 62.966 63.200 -0.802 0.000 0.870 433 S HN 0.592 nan 8.310 nan 0.000 0.497 434 S N 0.149 115.292 115.700 -0.928 0.000 2.705 434 S HA 0.634 5.105 4.470 0.002 0.000 0.280 434 S C -2.908 171.460 174.600 -0.387 0.000 1.174 434 S CA -1.163 56.491 58.200 -0.910 0.000 0.823 434 S CB 0.855 63.805 63.200 -0.415 0.000 1.162 434 S HN -0.075 nan 8.310 nan 0.000 0.487 435 P HA 0.015 nan 4.420 nan 0.000 0.222 435 P C 0.049 177.349 177.300 -0.000 0.000 1.147 435 P CA 0.839 63.969 63.100 0.050 0.000 0.790 435 P CB -0.209 31.530 31.700 0.065 0.000 0.780 436 N N -0.015 118.676 118.700 -0.015 0.000 2.520 436 N HA 0.056 4.797 4.740 0.002 0.000 0.273 436 N C 1.601 177.138 175.510 0.044 0.000 1.155 436 N CA 0.407 53.457 53.050 0.001 0.000 0.967 436 N CB 0.656 39.132 38.487 -0.018 0.000 1.092 436 N HN -0.102 nan 8.380 nan 0.000 0.457 437 G N 2.663 111.472 108.800 0.014 0.000 2.470 437 G HA2 -0.135 3.826 3.960 0.002 0.000 0.220 437 G HA3 -0.135 3.826 3.960 0.002 0.000 0.220 437 G C 0.326 175.232 174.900 0.009 0.000 1.121 437 G CA 1.017 46.139 45.100 0.036 0.000 0.766 437 G HN 0.571 nan 8.290 nan 0.000 0.553 438 K N -2.051 118.242 120.400 -0.179 0.000 2.439 438 K HA 0.347 4.669 4.320 0.002 0.000 0.260 438 K C -1.121 175.059 176.600 -0.702 0.000 1.032 438 K CA -1.193 54.791 56.287 -0.505 0.000 0.882 438 K CB 1.377 33.743 32.500 -0.222 0.000 1.420 438 K HN 0.137 nan 8.250 nan 0.000 0.455 439 W N 0.112 120.955 121.300 -0.762 0.000 2.089 439 W HA 0.055 4.716 4.660 0.002 0.000 0.355 439 W C 1.458 177.854 176.519 -0.206 0.000 1.305 439 W CA 0.053 57.141 57.345 -0.428 0.000 1.281 439 W CB 0.318 29.623 29.460 -0.259 0.000 1.183 439 W HN 0.800 nan 8.180 nan 0.000 0.604 440 A N 0.975 123.923 122.820 0.213 0.000 2.067 440 A HA -0.215 4.107 4.320 0.002 0.000 0.219 440 A C 1.569 179.197 177.584 0.072 0.000 1.158 440 A CA 1.767 53.864 52.037 0.099 0.000 0.661 440 A CB -0.813 18.245 19.000 0.097 0.000 0.801 440 A HN 0.713 nan 8.150 nan 0.000 0.452 441 D N -1.862 118.597 120.400 0.099 0.000 2.363 441 D HA 0.226 4.868 4.640 0.002 0.000 0.226 441 D C 1.205 177.536 176.300 0.052 0.000 1.020 441 D CA 0.992 55.037 54.000 0.076 0.000 0.892 441 D CB -0.642 40.213 40.800 0.092 0.000 0.900 441 D HN 0.733 nan 8.370 nan 0.000 0.531 442 G N -0.511 108.298 108.800 0.015 0.000 2.199 442 G HA2 -0.266 3.696 3.960 0.002 0.000 0.254 442 G HA3 -0.266 3.696 3.960 0.002 0.000 0.254 442 G C 0.124 174.923 174.900 -0.168 0.000 0.982 442 G CA 0.101 45.151 45.100 -0.084 0.000 0.632 442 G HN 0.574 nan 8.290 nan 0.000 0.529 443 H N 1.713 120.701 119.070 -0.137 0.000 2.582 443 H HA 0.305 4.862 4.556 0.002 0.000 0.345 443 H C -2.113 173.201 175.328 -0.023 0.000 1.104 443 H CA -0.997 54.950 56.048 -0.167 0.000 1.390 443 H CB 1.239 30.676 29.762 -0.542 0.000 1.461 443 H HN 0.172 nan 8.280 nan 0.000 0.551 444 P HA -0.021 nan 4.420 nan 0.000 0.270 444 P C -0.598 176.806 177.300 0.173 0.000 1.223 444 P CA 0.106 63.236 63.100 0.051 0.000 0.785 444 P CB 0.326 32.090 31.700 0.106 0.000 0.923 445 Y N 0.093 120.452 120.300 0.097 0.000 2.402 445 Y HA 0.363 4.914 4.550 0.002 0.000 0.333 445 Y C 1.086 177.152 175.900 0.277 0.000 1.076 445 Y CA -0.266 57.920 58.100 0.143 0.000 1.299 445 Y CB 0.099 38.497 38.460 -0.104 0.000 1.197 445 Y HN 0.293 nan 8.280 nan 0.000 0.517 446 A N 4.357 127.420 122.820 0.406 0.000 2.292 446 A HA 0.508 4.830 4.320 0.002 0.000 0.319 446 A C -0.569 177.065 177.584 0.083 0.000 1.206 446 A CA -0.700 51.425 52.037 0.146 0.000 0.835 446 A CB 0.945 19.788 19.000 -0.261 0.000 1.164 446 A HN 0.787 nan 8.150 nan 0.000 0.505 447 Q N 0.895 120.739 119.800 0.073 0.000 2.342 447 Q HA 0.437 4.778 4.340 0.002 0.000 0.267 447 Q C -0.594 175.440 176.000 0.056 0.000 1.038 447 Q CA -0.565 55.159 55.803 -0.132 0.000 0.832 447 Q CB 1.119 29.723 28.738 -0.223 0.000 1.323 447 Q HN 0.934 nan 8.270 nan 0.000 0.448 448 H N 2.375 121.322 119.070 -0.205 0.000 3.480 448 H HA 0.149 4.706 4.556 0.002 0.000 0.257 448 H C -0.747 174.590 175.328 0.015 0.000 1.196 448 H CA -0.168 55.904 56.048 0.040 0.000 1.100 448 H CB 0.488 30.340 29.762 0.150 0.000 1.683 448 H HN 0.829 nan 8.280 nan 0.000 0.702 449 H N 1.450 120.577 119.070 0.094 0.000 2.998 449 H HA 0.047 4.604 4.556 0.002 0.000 0.353 449 H C -0.057 175.296 175.328 0.043 0.000 1.099 449 H CA 0.661 56.749 56.048 0.066 0.000 1.393 449 H CB 0.647 30.438 29.762 0.048 0.000 1.343 449 H HN 0.045 nan 8.280 nan 0.000 0.609 450 K N 2.194 122.720 120.400 0.211 0.000 2.679 450 K HA 0.315 4.636 4.320 0.002 0.000 0.188 450 K C -1.499 175.284 176.600 0.305 0.000 1.055 450 K CA -0.337 56.072 56.287 0.203 0.000 1.006 450 K CB 0.866 33.482 32.500 0.194 0.000 1.317 450 K HN 0.274 nan 8.250 nan 0.000 0.584 451 L N 1.276 122.643 121.223 0.241 0.000 2.385 451 L HA 0.677 5.019 4.340 0.002 0.000 0.273 451 L C -1.452 175.522 176.870 0.173 0.000 0.990 451 L CA -0.807 54.167 54.840 0.224 0.000 0.821 451 L CB 1.934 44.060 42.059 0.112 0.000 1.279 451 L HN 0.206 nan 8.230 nan 0.000 0.412 452 V N 3.492 123.537 119.914 0.218 0.000 2.623 452 V HA 0.702 4.823 4.120 0.002 0.000 0.304 452 V C -0.547 175.642 176.094 0.158 0.000 1.054 452 V CA -0.456 61.921 62.300 0.129 0.000 0.882 452 V CB 1.770 33.638 31.823 0.074 0.000 1.002 452 V HN 0.819 nan 8.190 nan 0.000 0.424 453 S N 3.157 118.913 115.700 0.094 0.000 2.526 453 S HA 0.875 5.347 4.470 0.002 0.000 0.293 453 S C -0.929 173.667 174.600 -0.005 0.000 1.092 453 S CA -0.477 57.781 58.200 0.097 0.000 0.980 453 S CB 1.776 65.024 63.200 0.080 0.000 1.048 453 S HN 1.305 nan 8.310 nan 0.000 0.483 454 V N 1.252 121.119 119.914 -0.078 0.000 2.656 454 V HA 0.662 4.783 4.120 0.002 0.000 0.307 454 V C -0.593 175.294 176.094 -0.344 0.000 1.051 454 V CA -0.679 61.494 62.300 -0.211 0.000 0.893 454 V CB 1.482 33.215 31.823 -0.151 0.000 0.999 454 V HN 0.866 nan 8.190 nan 0.000 0.426 455 D N 2.134 122.169 120.400 -0.608 0.000 2.911 455 D HA -0.199 4.442 4.640 0.002 0.000 0.227 455 D C 0.833 177.011 176.300 -0.204 0.000 1.164 455 D CA 1.447 55.132 54.000 -0.526 0.000 0.782 455 D CB -1.598 39.121 40.800 -0.135 0.000 1.094 455 D HN 1.316 nan 8.370 nan 0.000 0.425 456 S N -2.028 113.621 115.700 -0.085 0.000 3.486 456 S HA -0.276 4.195 4.470 0.002 0.000 0.371 456 S C 1.141 175.766 174.600 0.041 0.000 1.001 456 S CA 1.283 59.533 58.200 0.083 0.000 1.164 456 S CB -1.004 62.301 63.200 0.176 0.000 0.911 456 S HN 0.682 nan 8.310 nan 0.000 0.472 457 S N -1.276 114.409 115.700 -0.026 0.000 3.770 457 S HA 0.310 4.781 4.470 0.002 0.000 0.238 457 S C 0.182 174.735 174.600 -0.079 0.000 1.143 457 S CA 0.751 58.912 58.200 -0.065 0.000 0.869 457 S CB 0.974 64.064 63.200 -0.183 0.000 1.057 457 S HN 0.432 nan 8.310 nan 0.000 0.507 458 T N 2.841 117.268 114.554 -0.211 0.000 2.881 458 T HA 0.691 5.043 4.350 0.002 0.000 0.290 458 T C -1.370 173.319 174.700 -0.017 0.000 1.000 458 T CA -0.457 61.512 62.100 -0.218 0.000 0.978 458 T CB 1.241 69.863 68.868 -0.409 0.000 0.997 458 T HN 0.427 nan 8.240 nan 0.000 0.443 459 F N 0.569 120.483 119.950 -0.059 0.000 2.599 459 F HA 0.769 5.297 4.527 0.002 0.000 0.311 459 F C -1.385 174.458 175.800 0.072 0.000 1.076 459 F CA -1.758 56.250 58.000 0.013 0.000 0.937 459 F CB 1.240 40.266 39.000 0.043 0.000 1.282 459 F HN 0.541 nan 8.300 nan 0.000 0.460 460 Y N 3.289 123.681 120.300 0.154 0.000 2.331 460 Y HA 0.766 5.318 4.550 0.003 0.000 0.338 460 Y C -1.324 174.693 175.900 0.195 0.000 0.992 460 Y CA -1.150 57.002 58.100 0.086 0.000 1.121 460 Y CB 1.165 39.627 38.460 0.004 0.000 1.184 460 Y HN 0.663 nan 8.280 nan 0.000 0.469 461 I N 6.668 127.019 120.570 -0.364 0.000 2.447 461 I HA 0.693 4.865 4.170 0.002 0.000 0.287 461 I C 0.100 175.803 176.117 -0.690 0.000 1.023 461 I CA -0.343 60.801 61.300 -0.260 0.000 1.083 461 I CB 1.677 39.753 38.000 0.128 0.000 1.245 461 I HN 0.851 nan 8.210 nan 0.000 0.434 462 G N 2.604 111.090 108.800 -0.523 0.000 2.588 462 G HA2 0.230 4.191 3.960 0.002 0.000 0.281 462 G HA3 0.230 4.191 3.960 0.002 0.000 0.281 462 G C 0.048 174.962 174.900 0.024 0.000 1.223 462 G CA 0.312 45.213 45.100 -0.332 0.000 0.871 462 G HN 0.468 nan 8.290 nan 0.000 0.492 463 S N -1.188 114.565 115.700 0.088 0.000 2.511 463 S HA 0.228 4.699 4.470 0.002 0.000 0.214 463 S C 0.802 175.531 174.600 0.215 0.000 0.997 463 S CA 0.529 58.795 58.200 0.110 0.000 0.908 463 S CB 0.197 63.410 63.200 0.021 0.000 0.803 463 S HN 0.423 nan 8.310 nan 0.000 0.504 464 K N 3.958 124.484 120.400 0.210 0.000 2.338 464 K HA 0.249 4.571 4.320 0.002 0.000 0.290 464 K C -0.512 176.040 176.600 -0.079 0.000 1.069 464 K CA -0.272 56.037 56.287 0.037 0.000 0.941 464 K CB -0.185 32.283 32.500 -0.052 0.000 1.023 464 K HN 0.201 nan 8.250 nan 0.000 0.477 465 N N 4.270 122.829 118.700 -0.235 0.000 2.482 465 N HA 0.037 4.778 4.740 0.002 0.000 0.260 465 N C 0.670 175.969 175.510 -0.352 0.000 1.236 465 N CA -0.026 52.781 53.050 -0.406 0.000 0.938 465 N CB 0.735 38.584 38.487 -1.064 0.000 1.128 465 N HN 0.544 nan 8.380 nan 0.000 0.448 466 L N 0.906 122.004 121.223 -0.209 0.000 2.418 466 L HA 0.009 4.350 4.340 0.002 0.000 0.218 466 L C 0.416 177.280 176.870 -0.011 0.000 1.125 466 L CA 0.134 54.913 54.840 -0.101 0.000 0.835 466 L CB -0.302 41.731 42.059 -0.043 0.000 0.953 466 L HN 0.567 nan 8.230 nan 0.000 0.454 467 Y N -0.804 119.495 120.300 -0.001 0.000 2.326 467 Y HA 0.435 4.986 4.550 0.003 0.000 0.333 467 Y C -2.416 173.451 175.900 -0.054 0.000 1.240 467 Y CA -4.230 53.872 58.100 0.003 0.000 1.365 467 Y CB -1.112 37.342 38.460 -0.010 0.000 1.289 467 Y HN -0.177 nan 8.280 nan 0.000 0.548 468 P HA 0.094 nan 4.420 nan 0.000 0.262 468 P C -1.069 176.098 177.300 -0.221 0.000 1.182 468 P CA 0.613 63.683 63.100 -0.050 0.000 0.761 468 P CB 0.539 32.195 31.700 -0.074 0.000 0.795 469 S N 1.791 117.286 115.700 -0.342 0.000 2.563 469 S HA 0.386 4.858 4.470 0.002 0.000 0.279 469 S C -1.370 173.156 174.600 -0.124 0.000 1.155 469 S CA -0.831 57.128 58.200 -0.403 0.000 0.928 469 S CB 0.659 63.624 63.200 -0.392 0.000 1.107 469 S HN 0.295 nan 8.310 nan 0.000 0.462 470 W N 3.130 124.366 121.300 -0.107 0.000 1.931 470 W HA 0.506 5.166 4.660 0.001 0.000 0.346 470 W C -0.612 175.862 176.519 -0.076 0.000 0.775 470 W CA -1.152 56.190 57.345 -0.004 0.000 2.738 470 W CB -0.651 28.783 29.460 -0.044 0.000 1.908 470 W HN 0.482 nan 8.180 nan 0.000 0.665 471 L N 0.615 121.863 121.223 0.042 0.000 2.331 471 L HA 0.465 4.807 4.340 0.002 0.000 0.268 471 L C 0.275 177.161 176.870 0.027 0.000 1.015 471 L CA -1.375 53.415 54.840 -0.084 0.000 0.807 471 L CB 0.877 42.833 42.059 -0.172 0.000 1.293 471 L HN -0.297 nan 8.230 nan 0.000 0.451 472 Q N 1.233 121.062 119.800 0.047 0.000 2.296 472 Q HA 0.294 4.636 4.340 0.002 0.000 0.263 472 Q C -1.237 174.900 176.000 0.229 0.000 1.026 472 Q CA 0.284 56.173 55.803 0.143 0.000 0.912 472 Q CB 0.625 29.433 28.738 0.116 0.000 1.198 472 Q HN 0.267 nan 8.270 nan 0.000 0.407 473 D N 0.980 121.511 120.400 0.219 0.000 2.566 473 D HA 0.622 5.263 4.640 0.002 0.000 0.254 473 D C -1.298 175.037 176.300 0.057 0.000 1.090 473 D CA -0.425 53.680 54.000 0.175 0.000 1.034 473 D CB 1.908 42.800 40.800 0.153 0.000 1.434 473 D HN 0.320 nan 8.370 nan 0.000 0.509 474 F N -0.519 119.325 119.950 -0.177 0.000 2.688 474 F HA 0.528 5.057 4.527 0.002 0.000 0.308 474 F C -0.833 174.814 175.800 -0.253 0.000 1.117 474 F CA -0.053 57.707 58.000 -0.400 0.000 0.976 474 F CB 1.829 40.403 39.000 -0.709 0.000 1.291 474 F HN 0.439 nan 8.300 nan 0.000 0.439 475 G N 2.175 110.236 108.800 -1.232 0.000 2.495 475 G HA2 0.450 4.411 3.960 0.002 0.000 0.294 475 G HA3 0.450 4.411 3.960 0.002 0.000 0.294 475 G C -2.600 171.552 174.900 -1.248 0.000 1.397 475 G CA -0.731 43.719 45.100 -1.082 0.000 0.790 475 G HN 0.608 nan 8.290 nan 0.000 0.486 476 Y N -0.320 119.570 120.300 -0.683 0.000 2.364 476 Y HA 0.590 5.142 4.550 0.003 0.000 0.340 476 Y C 0.442 176.131 175.900 -0.351 0.000 0.975 476 Y CA -0.802 57.041 58.100 -0.429 0.000 1.089 476 Y CB 2.256 40.546 38.460 -0.284 0.000 1.192 476 Y HN 0.261 nan 8.280 nan 0.000 0.454 477 I N 4.670 125.223 120.570 -0.028 0.000 2.304 477 I HA 0.315 4.486 4.170 0.002 0.000 0.291 477 I C -0.864 175.109 176.117 -0.239 0.000 1.018 477 I CA -0.763 60.485 61.300 -0.087 0.000 1.260 477 I CB 0.823 38.823 38.000 -0.001 0.000 1.390 477 I HN 0.251 nan 8.210 nan 0.000 0.475 478 V N 5.843 125.436 119.914 -0.535 0.000 2.384 478 V HA 0.243 4.365 4.120 0.002 0.000 0.287 478 V C 0.020 175.755 176.094 -0.599 0.000 1.020 478 V CA -0.648 61.253 62.300 -0.665 0.000 0.850 478 V CB 1.639 32.837 31.823 -1.042 0.000 0.987 478 V HN 0.712 nan 8.190 nan 0.000 0.436 479 E N 3.243 123.253 120.200 -0.318 0.000 2.028 479 E HA 0.489 4.841 4.350 0.002 0.000 0.266 479 E C -0.487 176.032 176.600 -0.135 0.000 0.962 479 E CA -0.055 56.230 56.400 -0.192 0.000 0.784 479 E CB 0.777 30.429 29.700 -0.079 0.000 1.114 479 E HN 0.653 nan 8.360 nan 0.000 0.414 480 S N 5.016 120.664 115.700 -0.087 0.000 2.511 480 S HA 0.289 4.760 4.470 0.002 0.000 0.233 480 S C -2.274 172.368 174.600 0.071 0.000 1.104 480 S CA -1.225 56.963 58.200 -0.020 0.000 1.129 480 S CB 0.910 64.073 63.200 -0.061 0.000 1.159 480 S HN 0.343 nan 8.310 nan 0.000 0.451 481 P HA -0.193 nan 4.420 nan 0.000 0.216 481 P C 1.417 178.771 177.300 0.090 0.000 1.154 481 P CA 1.183 64.328 63.100 0.074 0.000 0.865 481 P CB 0.202 31.934 31.700 0.053 0.000 0.789 482 E N -0.378 119.867 120.200 0.075 0.000 2.033 482 E HA -0.266 4.086 4.350 0.002 0.000 0.199 482 E C 1.916 178.600 176.600 0.140 0.000 1.011 482 E CA 1.667 58.119 56.400 0.087 0.000 0.815 482 E CB -0.626 29.111 29.700 0.062 0.000 0.755 482 E HN 0.101 nan 8.360 nan 0.000 0.451 483 A N 0.916 123.831 122.820 0.159 0.000 1.930 483 A HA -0.037 4.284 4.320 0.002 0.000 0.217 483 A C 2.350 180.104 177.584 0.284 0.000 1.175 483 A CA 1.730 53.930 52.037 0.271 0.000 0.627 483 A CB -0.641 18.389 19.000 0.050 0.000 0.815 483 A HN 0.439 nan 8.150 nan 0.000 0.443 484 A N -0.284 122.684 122.820 0.245 0.000 1.969 484 A HA -0.100 4.221 4.320 0.002 0.000 0.218 484 A C 2.066 179.680 177.584 0.049 0.000 1.169 484 A CA 1.684 53.785 52.037 0.108 0.000 0.635 484 A CB -0.318 18.808 19.000 0.210 0.000 0.810 484 A HN 0.541 nan 8.150 nan 0.000 0.445 485 K N -0.609 119.841 120.400 0.083 0.000 2.155 485 K HA -0.089 4.232 4.320 0.002 0.000 0.203 485 K C 2.243 178.866 176.600 0.038 0.000 1.052 485 K CA 1.292 57.611 56.287 0.053 0.000 0.948 485 K CB -0.127 32.407 32.500 0.057 0.000 0.728 485 K HN 0.584 nan 8.250 nan 0.000 0.448 486 Q N 0.578 120.431 119.800 0.087 0.000 2.084 486 Q HA -0.166 4.175 4.340 0.002 0.000 0.202 486 Q C 2.104 178.078 176.000 -0.044 0.000 0.978 486 Q CA 1.140 56.983 55.803 0.066 0.000 0.844 486 Q CB -0.135 28.730 28.738 0.212 0.000 0.898 486 Q HN 0.164 nan 8.270 nan 0.000 0.426 487 L N 1.300 122.492 121.223 -0.052 0.000 2.042 487 L HA -0.217 4.125 4.340 0.002 0.000 0.210 487 L C 1.420 178.209 176.870 -0.135 0.000 1.076 487 L CA 1.963 56.697 54.840 -0.176 0.000 0.749 487 L CB -0.557 41.316 42.059 -0.310 0.000 0.893 487 L HN 0.119 nan 8.230 nan 0.000 0.432 488 D N 0.088 120.436 120.400 -0.087 0.000 2.087 488 D HA -0.194 4.447 4.640 0.002 0.000 0.192 488 D C 2.185 178.424 176.300 -0.103 0.000 0.993 488 D CA 1.862 55.816 54.000 -0.076 0.000 0.828 488 D CB -0.401 40.376 40.800 -0.038 0.000 0.968 488 D HN 0.500 nan 8.370 nan 0.000 0.448 489 A N 0.728 123.496 122.820 -0.087 0.000 1.933 489 A HA -0.158 4.163 4.320 0.002 0.000 0.218 489 A C 1.961 179.459 177.584 -0.143 0.000 1.175 489 A CA 1.487 53.464 52.037 -0.099 0.000 0.628 489 A CB -0.125 18.839 19.000 -0.060 0.000 0.814 489 A HN 0.020 nan 8.150 nan 0.000 0.444 490 K N -1.653 118.663 120.400 -0.141 0.000 2.352 490 K HA 0.378 4.699 4.320 0.002 0.000 0.194 490 K C 1.340 177.853 176.600 -0.145 0.000 1.038 490 K CA 0.418 56.627 56.287 -0.130 0.000 1.023 490 K CB 0.358 32.788 32.500 -0.116 0.000 0.840 490 K HN 0.553 nan 8.250 nan 0.000 0.519 491 L N -1.269 119.848 121.223 -0.177 0.000 2.692 491 L HA 0.195 4.536 4.340 0.002 0.000 0.175 491 L C 1.533 178.289 176.870 -0.190 0.000 1.112 491 L CA 0.167 54.938 54.840 -0.115 0.000 0.908 491 L CB -0.063 41.996 42.059 -0.001 0.000 1.672 491 L HN -0.123 nan 8.230 nan 0.000 0.500 492 L N 0.614 121.754 121.223 -0.137 0.000 2.056 492 L HA -0.159 4.183 4.340 0.002 0.000 0.207 492 L C 1.925 178.742 176.870 -0.089 0.000 1.078 492 L CA 1.264 56.052 54.840 -0.088 0.000 0.749 492 L CB -0.539 41.480 42.059 -0.066 0.000 0.901 492 L HN 0.355 nan 8.230 nan 0.000 0.433 493 D N -0.184 120.129 120.400 -0.144 0.000 2.084 493 D HA -0.116 4.526 4.640 0.002 0.000 0.194 493 D C -0.433 175.725 176.300 -0.236 0.000 0.990 493 D CA 1.320 55.239 54.000 -0.135 0.000 0.826 493 D CB -1.541 39.173 40.800 -0.144 0.000 0.971 493 D HN 0.220 nan 8.370 nan 0.000 0.453 494 P HA -0.149 nan 4.420 nan 0.000 0.215 494 P C 1.512 178.502 177.300 -0.516 0.000 1.153 494 P CA 1.388 64.096 63.100 -0.654 0.000 0.853 494 P CB -0.089 30.802 31.700 -1.347 0.000 0.788 495 Q N -1.272 118.255 119.800 -0.456 0.000 2.077 495 Q HA -0.206 4.135 4.340 0.002 0.000 0.206 495 Q C 2.055 178.132 176.000 0.129 0.000 0.989 495 Q CA 1.653 57.511 55.803 0.091 0.000 0.853 495 Q CB -0.712 28.202 28.738 0.294 0.000 0.907 495 Q HN 0.322 nan 8.270 nan 0.000 0.418 496 W N 1.504 122.734 121.300 -0.116 0.000 2.518 496 W HA -0.097 4.563 4.660 0.001 0.000 0.273 496 W C 1.853 178.262 176.519 -0.183 0.000 1.247 496 W CA 1.154 58.434 57.345 -0.107 0.000 1.288 496 W CB 0.073 29.468 29.460 -0.108 0.000 1.107 496 W HN 0.218 nan 8.180 nan 0.000 0.586 497 K N 0.133 120.350 120.400 -0.304 0.000 2.044 497 K HA -0.272 4.049 4.320 0.002 0.000 0.210 497 K C 1.690 177.880 176.600 -0.683 0.000 1.049 497 K CA 2.227 58.177 56.287 -0.562 0.000 0.927 497 K CB -0.791 31.261 32.500 -0.747 0.000 0.713 497 K HN 0.183 nan 8.250 nan 0.000 0.443 498 Y N -0.321 119.820 120.300 -0.265 0.000 2.436 498 Y HA 0.079 4.630 4.550 0.002 0.000 0.288 498 Y C 2.456 178.136 175.900 -0.367 0.000 1.112 498 Y CA 0.535 58.465 58.100 -0.283 0.000 1.220 498 Y CB 0.319 38.630 38.460 -0.249 0.000 1.073 498 Y HN 0.033 nan 8.280 nan 0.000 0.552 499 S N 0.240 115.778 115.700 -0.270 0.000 2.461 499 S HA -0.168 4.303 4.470 0.002 0.000 0.228 499 S C 1.912 176.197 174.600 -0.523 0.000 1.005 499 S CA 0.907 58.933 58.200 -0.289 0.000 0.942 499 S CB -0.315 62.860 63.200 -0.041 0.000 0.776 499 S HN 0.593 nan 8.310 nan 0.000 0.514 500 Q N 1.210 120.414 119.800 -0.994 0.000 2.291 500 Q HA -0.083 4.259 4.340 0.002 0.000 0.206 500 Q C 1.119 176.784 176.000 -0.559 0.000 0.976 500 Q CA 1.040 56.060 55.803 -1.306 0.000 0.875 500 Q CB -0.284 27.475 28.738 -1.631 0.000 0.927 500 Q HN 0.239 nan 8.270 nan 0.000 0.450 501 E N 1.204 121.172 120.200 -0.386 0.000 2.338 501 E HA -0.090 4.261 4.350 0.002 0.000 0.197 501 E C 1.663 178.177 176.600 -0.142 0.000 1.007 501 E CA 1.578 57.849 56.400 -0.214 0.000 0.849 501 E CB 0.058 29.662 29.700 -0.160 0.000 0.774 501 E HN 0.683 nan 8.360 nan 0.000 0.506 502 T N -2.434 112.036 114.554 -0.139 0.000 3.086 502 T HA 0.403 4.755 4.350 0.002 0.000 0.250 502 T C 0.839 175.525 174.700 -0.023 0.000 1.074 502 T CA 0.136 62.201 62.100 -0.059 0.000 0.988 502 T CB 0.174 69.027 68.868 -0.024 0.000 0.988 502 T HN 0.052 nan 8.240 nan 0.000 0.530 503 A N 2.104 124.898 122.820 -0.043 0.000 2.520 503 A HA 0.449 4.771 4.320 0.002 0.000 0.245 503 A C 1.665 179.279 177.584 0.050 0.000 1.072 503 A CA 0.173 52.239 52.037 0.049 0.000 0.761 503 A CB 0.142 19.208 19.000 0.110 0.000 1.004 503 A HN 0.535 nan 8.150 nan 0.000 0.499 504 T N -0.253 114.345 114.554 0.072 0.000 3.035 504 T HA 0.236 4.588 4.350 0.002 0.000 0.259 504 T C 0.375 175.116 174.700 0.069 0.000 1.078 504 T CA 0.842 62.977 62.100 0.059 0.000 1.132 504 T CB -0.181 68.722 68.868 0.058 0.000 0.900 504 T HN 0.441 nan 8.240 nan 0.000 0.480 505 V N 1.737 121.709 119.914 0.097 0.000 2.686 505 V HA 0.649 4.770 4.120 0.002 0.000 0.306 505 V C -1.626 174.549 176.094 0.134 0.000 1.065 505 V CA -0.935 61.426 62.300 0.102 0.000 0.894 505 V CB 1.919 33.802 31.823 0.100 0.000 1.004 505 V HN 0.337 nan 8.190 nan 0.000 0.424 506 D N 2.394 122.859 120.400 0.107 0.000 2.351 506 D HA 0.181 4.823 4.640 0.002 0.000 0.235 506 D C 0.475 176.764 176.300 -0.019 0.000 1.331 506 D CA -0.522 53.519 54.000 0.067 0.000 0.959 506 D CB 0.902 41.776 40.800 0.123 0.000 1.432 506 D HN 0.520 nan 8.370 nan 0.000 0.544 507 Y N 2.531 122.858 120.300 0.044 0.000 2.241 507 Y HA -0.111 4.440 4.550 0.001 0.000 0.286 507 Y C 1.768 177.682 175.900 0.024 0.000 1.166 507 Y CA 1.689 59.801 58.100 0.021 0.000 1.203 507 Y CB -0.766 37.691 38.460 -0.004 0.000 0.977 507 Y HN 0.256 nan 8.280 nan 0.000 0.529 508 A N 0.668 123.049 122.820 -0.731 0.000 2.172 508 A HA 0.011 4.332 4.320 0.002 0.000 0.216 508 A C 2.042 179.550 177.584 -0.126 0.000 1.154 508 A CA 1.182 52.976 52.037 -0.404 0.000 0.701 508 A CB -0.421 18.290 19.000 -0.481 0.000 0.789 508 A HN 0.588 nan 8.150 nan 0.000 0.465 509 R N -2.270 118.180 120.500 -0.084 0.000 2.566 509 R HA 0.247 4.589 4.340 0.002 0.000 0.388 509 R C 0.932 177.229 176.300 -0.004 0.000 0.989 509 R CA 0.415 56.496 56.100 -0.031 0.000 1.164 509 R CB 0.438 30.721 30.300 -0.027 0.000 1.459 509 R HN 0.565 nan 8.270 nan 0.000 0.553 510 G N 1.954 110.763 108.800 0.015 0.000 2.203 510 G HA2 -0.288 3.673 3.960 0.002 0.000 0.263 510 G HA3 -0.288 3.673 3.960 0.002 0.000 0.263 510 G C 0.185 175.104 174.900 0.032 0.000 1.012 510 G CA 0.220 45.341 45.100 0.034 0.000 0.749 510 G HN 0.267 nan 8.290 nan 0.000 0.512 511 I N -0.419 120.169 120.570 0.031 0.000 2.395 511 I HA 0.429 4.600 4.170 0.002 0.000 0.289 511 I C 0.779 176.924 176.117 0.047 0.000 1.023 511 I CA -0.337 60.982 61.300 0.032 0.000 1.350 511 I CB 1.550 39.566 38.000 0.027 0.000 1.409 511 I HN 0.194 nan 8.210 nan 0.000 0.507 512 c N 6.369 124.993 118.600 0.040 0.000 3.319 512 c HA 0.300 4.871 4.570 0.002 0.000 0.200 512 c C -0.392 173.719 174.090 0.034 0.000 1.332 512 c CA -0.620 55.735 56.329 0.043 0.000 1.170 512 c CB -1.090 41.445 42.510 0.042 0.000 1.855 512 c HN 0.698 nan 8.230 nan 0.000 0.593 513 N N 2.630 121.351 118.700 0.034 0.000 3.301 513 N HA 0.558 5.300 4.740 0.002 0.000 0.289 513 N C 0.011 175.539 175.510 0.030 0.000 1.343 513 N CA 0.400 53.467 53.050 0.027 0.000 1.136 513 N CB 1.272 39.773 38.487 0.023 0.000 1.402 513 N HN 0.822 nan 8.380 nan 0.000 0.516 514 A N 0.000 122.838 122.820 0.029 0.000 2.254 514 A HA 0.000 4.321 4.320 0.002 0.000 0.244 514 A CA 0.000 52.055 52.037 0.030 0.000 0.836 514 A CB 0.000 19.023 19.000 0.038 0.000 0.831 514 A HN 0.000 nan 8.150 nan 0.000 0.486