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 3nb9_1_A DATA FIRST_RESID 6 DATA SEQUENCE LSLTNSSLMP TLNPMIQQLA LAIAASWQSL PLKPYQLPED LGYVEGRLEG DATA SEQUENCE EKLVIENRCY QTPQFRKMHL ELAKVGKGLD ILQCVMFPEP LYGLPLFGCD DATA SEQUENCE IVAGPGGVSA AIADLSPTQS DRQLPAAYQK SLAELGQPEF EQQRELPPWG DATA SEQUENCE EIFSEYCLFI RPSNVTEEER FVQRVVDFLQ IHCHQSIVAE PLSEAQTLEH DATA SEQUENCE RQGQIHYCQQ QQKNDKTRRV LEKAFGEAWA ERYMSQVLFD VI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.913 176.870 0.072 0.000 1.165 6 L CA 0.000 54.916 54.840 0.127 0.000 0.813 6 L CB 0.000 42.061 42.059 0.004 0.000 0.961 7 S N 1.424 117.168 115.700 0.074 0.000 2.509 7 S HA 0.399 4.870 4.470 0.002 0.000 0.287 7 S C 0.818 175.461 174.600 0.071 0.000 1.248 7 S CA 0.076 58.309 58.200 0.056 0.000 1.089 7 S CB -0.135 63.098 63.200 0.054 0.000 0.900 7 S HN 0.313 nan 8.310 nan 0.000 0.496 8 L N 3.380 124.635 121.223 0.054 0.000 2.627 8 L HA 0.042 4.383 4.340 0.002 0.000 0.232 8 L C 2.486 179.386 176.870 0.050 0.000 1.150 8 L CA 0.536 55.412 54.840 0.059 0.000 0.917 8 L CB -0.637 41.446 42.059 0.041 0.000 1.104 8 L HN 0.892 nan 8.230 nan 0.000 0.445 9 T N -4.053 110.527 114.554 0.044 0.000 2.833 9 T HA -0.200 4.151 4.350 0.002 0.000 0.269 9 T C 1.635 176.359 174.700 0.039 0.000 1.054 9 T CA 1.638 63.759 62.100 0.036 0.000 1.135 9 T CB -0.733 68.153 68.868 0.030 0.000 0.869 9 T HN 0.475 nan 8.240 nan 0.000 0.466 10 N N 0.516 119.245 118.700 0.050 0.000 2.398 10 N HA 0.283 5.024 4.740 0.002 0.000 0.188 10 N C 0.947 176.490 175.510 0.055 0.000 1.122 10 N CA 0.510 53.589 53.050 0.048 0.000 0.866 10 N CB -0.073 38.447 38.487 0.054 0.000 0.970 10 N HN 0.529 nan 8.380 nan 0.000 0.462 11 S N 0.458 116.197 115.700 0.065 0.000 2.510 11 S HA 0.211 4.682 4.470 0.002 0.000 0.279 11 S C 1.653 176.293 174.600 0.067 0.000 1.284 11 S CA 0.167 58.415 58.200 0.080 0.000 1.059 11 S CB 0.497 63.747 63.200 0.083 0.000 0.901 11 S HN 0.656 nan 8.310 nan 0.000 0.491 12 S N 5.680 121.426 115.700 0.076 0.000 2.383 12 S HA -0.042 4.429 4.470 0.002 0.000 0.227 12 S C 1.710 176.360 174.600 0.083 0.000 1.026 12 S CA 0.651 58.889 58.200 0.064 0.000 0.981 12 S CB -0.516 62.713 63.200 0.049 0.000 0.818 12 S HN 0.742 nan 8.310 nan 0.000 0.472 13 L N 0.053 121.342 121.223 0.110 0.000 2.131 13 L HA 0.066 4.407 4.340 0.002 0.000 0.206 13 L C 2.952 179.860 176.870 0.063 0.000 1.087 13 L CA 0.688 55.584 54.840 0.093 0.000 0.767 13 L CB -0.536 41.586 42.059 0.104 0.000 0.917 13 L HN 0.272 nan 8.230 nan 0.000 0.441 14 M N 0.318 119.954 119.600 0.060 0.000 2.088 14 M HA -0.176 4.305 4.480 0.002 0.000 0.256 14 M C -0.263 176.057 176.300 0.032 0.000 1.071 14 M CA 2.318 57.644 55.300 0.043 0.000 1.097 14 M CB -2.082 30.543 32.600 0.041 0.000 1.315 14 M HN 0.071 nan 8.290 nan 0.000 0.406 15 P HA -0.052 nan 4.420 nan 0.000 0.228 15 P C 1.039 178.351 177.300 0.021 0.000 1.151 15 P CA 1.378 64.492 63.100 0.023 0.000 0.770 15 P CB -0.464 31.249 31.700 0.022 0.000 0.786 16 T N -4.984 109.585 114.554 0.025 0.000 3.044 16 T HA 0.249 4.600 4.350 0.002 0.000 0.260 16 T C 0.436 175.147 174.700 0.019 0.000 1.019 16 T CA -0.199 61.914 62.100 0.021 0.000 0.921 16 T CB -0.536 68.347 68.868 0.027 0.000 1.053 16 T HN -0.092 nan 8.240 nan 0.000 0.533 17 L N 2.425 123.660 121.223 0.020 0.000 2.421 17 L HA 0.394 4.735 4.340 0.002 0.000 0.263 17 L C 0.939 177.814 176.870 0.008 0.000 1.122 17 L CA -1.090 53.759 54.840 0.016 0.000 0.804 17 L CB 0.511 42.582 42.059 0.019 0.000 1.150 17 L HN 0.288 nan 8.230 nan 0.000 0.457 18 N N 2.329 121.031 118.700 0.003 0.000 2.225 18 N HA -0.080 4.661 4.740 0.002 0.000 0.257 18 N C -1.968 173.541 175.510 -0.002 0.000 1.252 18 N CA -0.710 52.337 53.050 -0.004 0.000 0.833 18 N CB 1.254 39.734 38.487 -0.012 0.000 1.068 18 N HN 0.309 nan 8.380 nan 0.000 0.468 19 P HA -0.133 nan 4.420 nan 0.000 0.216 19 P C 1.664 178.966 177.300 0.004 0.000 1.150 19 P CA 1.292 64.393 63.100 0.002 0.000 0.837 19 P CB 0.069 31.770 31.700 0.002 0.000 0.786 20 M N -1.254 118.345 119.600 -0.002 0.000 2.132 20 M HA -0.134 4.347 4.480 0.002 0.000 0.263 20 M C 1.911 178.216 176.300 0.010 0.000 1.065 20 M CA 1.800 57.102 55.300 0.004 0.000 1.122 20 M CB -0.537 32.052 32.600 -0.018 0.000 1.365 20 M HN -0.162 nan 8.290 nan 0.000 0.411 21 I N 0.338 120.907 120.570 -0.002 0.000 2.163 21 I HA -0.384 3.787 4.170 0.002 0.000 0.243 21 I C 2.399 178.523 176.117 0.011 0.000 1.085 21 I CA 1.660 62.964 61.300 0.007 0.000 1.347 21 I CB -0.494 37.508 38.000 0.002 0.000 1.044 21 I HN 0.444 nan 8.210 nan 0.000 0.408 22 Q N 0.011 119.816 119.800 0.008 0.000 2.061 22 Q HA -0.261 4.080 4.340 0.002 0.000 0.204 22 Q C 2.283 178.285 176.000 0.002 0.000 0.984 22 Q CA 1.330 57.137 55.803 0.007 0.000 0.846 22 Q CB -0.178 28.564 28.738 0.008 0.000 0.902 22 Q HN 0.512 nan 8.270 nan 0.000 0.421 23 Q N 0.311 120.115 119.800 0.007 0.000 2.167 23 Q HA -0.075 4.266 4.340 0.002 0.000 0.202 23 Q C 2.174 178.175 176.000 0.001 0.000 0.970 23 Q CA 0.958 56.764 55.803 0.005 0.000 0.855 23 Q CB -0.080 28.668 28.738 0.016 0.000 0.911 23 Q HN 0.434 nan 8.270 nan 0.000 0.438 24 L N -0.052 121.182 121.223 0.018 0.000 2.093 24 L HA -0.129 4.211 4.340 0.002 0.000 0.208 24 L C 2.403 179.255 176.870 -0.030 0.000 1.085 24 L CA 0.981 55.834 54.840 0.021 0.000 0.755 24 L CB -0.496 41.610 42.059 0.078 0.000 0.904 24 L HN 0.109 nan 8.230 nan 0.000 0.435 25 A N -0.202 122.600 122.820 -0.029 0.000 1.902 25 A HA -0.222 4.099 4.320 0.002 0.000 0.217 25 A C 2.190 179.717 177.584 -0.095 0.000 1.181 25 A CA 1.566 53.566 52.037 -0.062 0.000 0.623 25 A CB -0.676 18.311 19.000 -0.022 0.000 0.818 25 A HN 0.314 nan 8.150 nan 0.000 0.443 26 L N -0.296 120.890 121.223 -0.061 0.000 2.046 26 L HA -0.074 4.267 4.340 0.002 0.000 0.208 26 L C 2.712 179.519 176.870 -0.104 0.000 1.077 26 L CA 2.057 56.856 54.840 -0.068 0.000 0.747 26 L CB -0.592 41.444 42.059 -0.037 0.000 0.896 26 L HN 0.350 nan 8.230 nan 0.000 0.432 27 A N -0.449 122.310 122.820 -0.102 0.000 1.902 27 A HA -0.183 4.138 4.320 0.002 0.000 0.217 27 A C 2.253 179.703 177.584 -0.223 0.000 1.181 27 A CA 2.116 54.080 52.037 -0.122 0.000 0.623 27 A CB -0.817 18.132 19.000 -0.084 0.000 0.818 27 A HN 0.498 nan 8.150 nan 0.000 0.443 28 I N -0.442 119.946 120.570 -0.302 0.000 2.202 28 I HA -0.225 3.946 4.170 0.002 0.000 0.242 28 I C 2.996 178.651 176.117 -0.769 0.000 1.091 28 I CA 0.946 61.888 61.300 -0.597 0.000 1.368 28 I CB -0.357 37.273 38.000 -0.616 0.000 1.058 28 I HN 0.339 nan 8.210 nan 0.000 0.410 29 A N 0.850 123.374 122.820 -0.493 0.000 1.917 29 A HA -0.261 4.060 4.320 0.002 0.000 0.219 29 A C 2.521 179.998 177.584 -0.179 0.000 1.182 29 A CA 2.169 54.026 52.037 -0.299 0.000 0.633 29 A CB -0.974 17.943 19.000 -0.138 0.000 0.819 29 A HN 0.456 nan 8.150 nan 0.000 0.448 30 A N 0.155 122.883 122.820 -0.154 0.000 1.933 30 A HA -0.100 4.221 4.320 0.002 0.000 0.218 30 A C 2.518 180.063 177.584 -0.064 0.000 1.175 30 A CA 2.406 54.392 52.037 -0.085 0.000 0.628 30 A CB -0.960 17.996 19.000 -0.072 0.000 0.814 30 A HN 1.083 nan 8.150 nan 0.000 0.444 31 S N -1.784 113.843 115.700 -0.122 0.000 2.383 31 S HA -0.157 4.314 4.470 0.002 0.000 0.227 31 S C 1.636 176.321 174.600 0.141 0.000 1.026 31 S CA 1.163 59.341 58.200 -0.037 0.000 0.981 31 S CB -0.562 62.572 63.200 -0.110 0.000 0.818 31 S HN 0.669 nan 8.310 nan 0.000 0.472 32 W N 3.039 124.269 121.300 -0.116 0.000 2.658 32 W HA 0.200 4.861 4.660 0.001 0.000 0.263 32 W C 2.641 179.077 176.519 -0.139 0.000 1.274 32 W CA -0.064 57.199 57.345 -0.138 0.000 1.343 32 W CB -0.989 28.358 29.460 -0.189 0.000 1.106 32 W HN 0.716 nan 8.180 nan 0.000 0.615 33 Q N -0.529 119.325 119.800 0.091 0.000 2.181 33 Q HA -0.131 4.210 4.340 0.002 0.000 0.205 33 Q C 1.260 177.266 176.000 0.010 0.000 0.980 33 Q CA 1.987 57.802 55.803 0.020 0.000 0.862 33 Q CB -0.817 27.923 28.738 0.003 0.000 0.905 33 Q HN -0.040 nan 8.270 nan 0.000 0.429 34 S N 0.343 116.056 115.700 0.022 0.000 2.557 34 S HA 0.303 4.774 4.470 0.002 0.000 0.223 34 S C 0.394 175.002 174.600 0.012 0.000 0.969 34 S CA -0.462 57.746 58.200 0.013 0.000 0.927 34 S CB 0.151 63.359 63.200 0.013 0.000 0.806 34 S HN 0.211 nan 8.310 nan 0.000 0.489 35 L N 2.690 123.923 121.223 0.016 0.000 2.475 35 L HA 0.260 4.601 4.340 0.002 0.000 0.253 35 L C -1.876 174.990 176.870 -0.006 0.000 1.198 35 L CA -1.811 53.033 54.840 0.007 0.000 0.814 35 L CB -0.068 41.998 42.059 0.011 0.000 1.134 35 L HN -0.055 nan 8.230 nan 0.000 0.478 36 P HA 0.200 nan 4.420 nan 0.000 0.231 36 P C -0.716 176.587 177.300 0.006 0.000 1.811 36 P CA -0.022 63.074 63.100 -0.006 0.000 1.051 36 P CB -0.151 31.538 31.700 -0.018 0.000 1.951 37 L N 1.965 123.192 121.223 0.008 0.000 2.417 37 L HA 0.343 4.684 4.340 0.002 0.000 0.268 37 L C 0.985 177.905 176.870 0.084 0.000 1.158 37 L CA -0.074 54.786 54.840 0.034 0.000 0.819 37 L CB 0.474 42.524 42.059 -0.015 0.000 1.112 37 L HN 0.120 nan 8.230 nan 0.000 0.458 38 K N 2.349 122.831 120.400 0.135 0.000 2.443 38 K HA 0.517 4.838 4.320 0.002 0.000 0.251 38 K C -2.584 174.148 176.600 0.219 0.000 0.972 38 K CA -1.765 54.609 56.287 0.145 0.000 0.833 38 K CB 2.188 34.740 32.500 0.087 0.000 1.317 38 K HN 0.210 nan 8.250 nan 0.000 0.441 39 P HA 0.011 nan 4.420 nan 0.000 0.272 39 P C -1.581 175.772 177.300 0.089 0.000 1.223 39 P CA -0.074 63.091 63.100 0.108 0.000 0.784 39 P CB 0.280 32.012 31.700 0.053 0.000 0.923 40 Y N 1.409 121.648 120.300 -0.101 0.000 2.328 40 Y HA 0.292 4.843 4.550 0.002 0.000 0.333 40 Y C 0.209 176.030 175.900 -0.132 0.000 0.958 40 Y CA -0.873 57.167 58.100 -0.100 0.000 1.167 40 Y CB 1.382 39.779 38.460 -0.105 0.000 1.151 40 Y HN 0.276 nan 8.280 nan 0.000 0.470 41 Q N 6.740 126.382 119.800 -0.264 0.000 2.307 41 Q HA 0.306 4.647 4.340 0.002 0.000 0.261 41 Q C -0.935 174.974 176.000 -0.152 0.000 1.051 41 Q CA -0.299 55.402 55.803 -0.171 0.000 0.911 41 Q CB 0.529 29.155 28.738 -0.186 0.000 1.227 41 Q HN 0.816 nan 8.270 nan 0.000 0.418 42 L N 5.594 126.813 121.223 -0.006 0.000 2.474 42 L HA 0.247 4.588 4.340 0.002 0.000 0.259 42 L C -1.860 174.959 176.870 -0.084 0.000 1.232 42 L CA -1.980 52.845 54.840 -0.025 0.000 0.821 42 L CB -0.065 41.936 42.059 -0.097 0.000 1.108 42 L HN 0.592 nan 8.230 nan 0.000 0.495 43 P HA -0.044 nan 4.420 nan 0.000 0.265 43 P C -0.310 176.939 177.300 -0.085 0.000 1.187 43 P CA 0.327 63.359 63.100 -0.114 0.000 0.766 43 P CB 0.259 31.869 31.700 -0.151 0.000 0.820 44 E N 0.989 121.149 120.200 -0.066 0.000 2.805 44 E HA -0.332 4.019 4.350 0.002 0.000 0.266 44 E C 0.024 176.612 176.600 -0.019 0.000 1.092 44 E CA 0.746 57.125 56.400 -0.035 0.000 0.781 44 E CB -1.616 28.071 29.700 -0.022 0.000 1.379 44 E HN 0.594 nan 8.360 nan 0.000 0.433 45 D N -0.562 119.817 120.400 -0.035 0.000 2.686 45 D HA -0.202 4.439 4.640 0.002 0.000 0.235 45 D C -0.526 175.780 176.300 0.011 0.000 1.160 45 D CA 0.867 54.855 54.000 -0.021 0.000 0.645 45 D CB -0.752 40.040 40.800 -0.015 0.000 1.039 45 D HN 0.319 nan 8.370 nan 0.000 0.423 46 L N -0.229 120.999 121.223 0.009 0.000 2.490 46 L HA 0.488 4.829 4.340 0.002 0.000 0.274 46 L C 1.477 178.393 176.870 0.077 0.000 1.201 46 L CA 1.647 56.518 54.840 0.052 0.000 0.869 46 L CB 0.908 42.992 42.059 0.042 0.000 1.123 46 L HN 0.198 nan 8.230 nan 0.000 0.484 47 G N 3.122 111.997 108.800 0.125 0.000 2.665 47 G HA2 0.045 4.006 3.960 0.002 0.000 0.204 47 G HA3 0.045 4.006 3.960 0.002 0.000 0.204 47 G C -0.966 174.063 174.900 0.215 0.000 1.883 47 G CA -0.155 45.040 45.100 0.158 0.000 0.734 47 G HN 0.506 nan 8.290 nan 0.000 0.811 48 Y N 0.337 120.704 120.300 0.113 0.000 2.319 48 Y HA 0.580 5.131 4.550 0.002 0.000 0.328 48 Y C -0.316 175.673 175.900 0.148 0.000 1.133 48 Y CA -0.410 57.764 58.100 0.123 0.000 1.265 48 Y CB 1.461 39.978 38.460 0.096 0.000 1.218 48 Y HN 0.269 nan 8.280 nan 0.000 0.508 49 V N 6.354 126.068 119.914 -0.334 0.000 2.971 49 V HA 0.506 4.627 4.120 0.002 0.000 0.309 49 V C -1.594 174.363 176.094 -0.230 0.000 1.130 49 V CA -0.473 61.779 62.300 -0.079 0.000 0.964 49 V CB 2.032 33.939 31.823 0.140 0.000 1.029 49 V HN 0.919 nan 8.190 nan 0.000 0.427 50 E N 3.413 123.647 120.200 0.056 0.000 2.356 50 E HA 0.794 5.145 4.350 0.002 0.000 0.275 50 E C -0.962 175.608 176.600 -0.050 0.000 0.904 50 E CA -0.293 56.108 56.400 0.001 0.000 0.757 50 E CB 2.419 32.139 29.700 0.033 0.000 1.232 50 E HN 1.122 nan 8.360 nan 0.000 0.442 51 G N 2.281 110.736 108.800 -0.575 0.000 2.698 51 G HA2 0.533 4.494 3.960 0.002 0.000 0.293 51 G HA3 0.533 4.494 3.960 0.002 0.000 0.293 51 G C -1.704 172.674 174.900 -0.871 0.000 1.437 51 G CA -0.683 43.755 45.100 -1.104 0.000 0.852 51 G HN 0.422 nan 8.290 nan 0.000 0.499 52 R N 1.134 121.265 120.500 -0.614 0.000 2.626 52 R HA 0.652 4.993 4.340 0.002 0.000 0.274 52 R C -0.771 175.332 176.300 -0.327 0.000 1.031 52 R CA -0.697 55.157 56.100 -0.409 0.000 0.898 52 R CB 1.801 31.951 30.300 -0.249 0.000 1.222 52 R HN 0.478 nan 8.270 nan 0.000 0.455 53 L N 0.942 122.011 121.223 -0.257 0.000 2.806 53 L HA 0.359 4.700 4.340 0.002 0.000 0.203 53 L C 0.959 177.757 176.870 -0.121 0.000 1.435 53 L CA -0.566 54.173 54.840 -0.168 0.000 2.687 53 L CB -0.028 41.944 42.059 -0.146 0.000 2.525 53 L HN 0.555 nan 8.230 nan 0.000 0.963 54 E N 0.332 120.474 120.200 -0.095 0.000 2.474 54 E HA 0.193 4.543 4.350 0.002 0.000 0.195 54 E C 0.446 177.005 176.600 -0.068 0.000 1.039 54 E CA 0.310 56.668 56.400 -0.070 0.000 0.881 54 E CB 0.983 30.652 29.700 -0.050 0.000 0.970 54 E HN 0.593 nan 8.360 nan 0.000 0.486 55 G N 0.260 109.009 108.800 -0.085 0.000 3.377 55 G HA2 0.188 4.149 3.960 0.002 0.000 0.182 55 G HA3 0.188 4.149 3.960 0.002 0.000 0.182 55 G C -0.173 174.673 174.900 -0.089 0.000 1.166 55 G CA -0.427 44.628 45.100 -0.075 0.000 0.771 55 G HN -0.122 nan 8.290 nan 0.000 0.701 56 E N 0.782 120.928 120.200 -0.090 0.000 2.349 56 E HA 0.252 4.603 4.350 0.002 0.000 0.262 56 E C -0.404 176.113 176.600 -0.139 0.000 1.088 56 E CA -0.309 56.036 56.400 -0.093 0.000 0.899 56 E CB 1.877 31.535 29.700 -0.071 0.000 1.044 56 E HN 0.362 nan 8.360 nan 0.000 0.420 57 K N 1.728 122.048 120.400 -0.134 0.000 2.174 57 K HA 0.258 4.579 4.320 0.002 0.000 0.275 57 K C -0.749 175.750 176.600 -0.168 0.000 1.015 57 K CA -0.623 55.553 56.287 -0.184 0.000 0.933 57 K CB 0.624 33.042 32.500 -0.137 0.000 1.025 57 K HN 0.206 nan 8.250 nan 0.000 0.463 58 L N 4.836 125.912 121.223 -0.244 0.000 2.296 58 L HA 0.416 4.757 4.340 0.002 0.000 0.286 58 L C -1.485 175.308 176.870 -0.129 0.000 1.023 58 L CA -0.434 54.310 54.840 -0.159 0.000 0.812 58 L CB 1.723 43.697 42.059 -0.141 0.000 1.223 58 L HN 0.375 nan 8.230 nan 0.000 0.421 59 V N 6.439 126.302 119.914 -0.086 0.000 2.604 59 V HA 0.584 4.705 4.120 0.002 0.000 0.305 59 V C -0.172 175.836 176.094 -0.143 0.000 1.043 59 V CA -0.452 61.759 62.300 -0.149 0.000 0.888 59 V CB 1.819 33.605 31.823 -0.062 0.000 0.995 59 V HN 0.662 nan 8.190 nan 0.000 0.429 60 I N 3.188 123.603 120.570 -0.259 0.000 2.569 60 I HA 0.475 4.646 4.170 0.002 0.000 0.290 60 I C -0.544 175.495 176.117 -0.130 0.000 1.088 60 I CA -0.529 60.708 61.300 -0.104 0.000 1.047 60 I CB 2.565 40.563 38.000 -0.004 0.000 1.237 60 I HN 0.570 nan 8.210 nan 0.000 0.421 61 E N 5.328 125.548 120.200 0.033 0.000 2.133 61 E HA 0.358 4.709 4.350 0.002 0.000 0.274 61 E C -1.023 175.670 176.600 0.154 0.000 0.930 61 E CA -0.705 55.778 56.400 0.139 0.000 0.770 61 E CB 1.528 31.340 29.700 0.188 0.000 1.104 61 E HN 0.430 nan 8.360 nan 0.000 0.403 62 N N 3.080 121.890 118.700 0.185 0.000 2.421 62 N HA 0.351 5.092 4.740 0.002 0.000 0.285 62 N C -0.629 174.996 175.510 0.190 0.000 1.027 62 N CA -0.350 52.836 53.050 0.227 0.000 0.918 62 N CB 1.499 40.141 38.487 0.258 0.000 1.152 62 N HN 0.229 nan 8.380 nan 0.000 0.485 63 R N 0.744 121.378 120.500 0.223 0.000 2.621 63 R HA 0.589 4.929 4.340 0.002 0.000 0.292 63 R C -1.235 175.104 176.300 0.065 0.000 0.969 63 R CA -0.592 55.582 56.100 0.124 0.000 0.887 63 R CB 1.956 32.425 30.300 0.282 0.000 1.180 63 R HN 0.463 nan 8.270 nan 0.000 0.450 64 C N 3.563 122.639 119.300 -0.373 0.000 2.811 64 C HA 0.625 5.086 4.460 0.002 0.000 0.352 64 C C -1.516 173.097 174.990 -0.628 0.000 1.098 64 C CA -0.647 58.187 59.018 -0.307 0.000 1.295 64 C CB 0.478 28.092 27.740 -0.209 0.000 1.758 64 C HN 0.883 nan 8.230 nan 0.000 0.488 65 Y N 2.815 123.128 120.300 0.022 0.000 2.698 65 Y HA 0.750 5.300 4.550 0.001 0.000 0.332 65 Y C -0.071 175.823 175.900 -0.010 0.000 1.119 65 Y CA -0.746 57.362 58.100 0.014 0.000 1.109 65 Y CB 1.230 39.659 38.460 -0.051 0.000 1.308 65 Y HN 0.710 nan 8.280 nan 0.000 0.499 66 Q N -0.370 119.557 119.800 0.211 0.000 2.462 66 Q HA 0.790 5.131 4.340 0.002 0.000 0.285 66 Q C -1.433 174.633 176.000 0.110 0.000 1.035 66 Q CA -1.098 54.798 55.803 0.156 0.000 0.799 66 Q CB 2.900 31.778 28.738 0.234 0.000 1.452 66 Q HN 0.758 nan 8.270 nan 0.000 0.404 67 T N -3.694 110.915 114.554 0.093 0.000 2.778 67 T HA 0.511 4.862 4.350 0.002 0.000 0.293 67 T C -2.352 172.339 174.700 -0.014 0.000 1.144 67 T CA -1.687 60.433 62.100 0.033 0.000 1.010 67 T CB 1.352 70.234 68.868 0.025 0.000 1.325 67 T HN 0.344 nan 8.240 nan 0.000 0.515 68 P HA 0.057 nan 4.420 nan 0.000 0.222 68 P C 1.068 178.273 177.300 -0.158 0.000 1.147 68 P CA 0.904 63.964 63.100 -0.065 0.000 0.790 68 P CB 0.091 31.742 31.700 -0.082 0.000 0.780 69 Q N -2.106 117.421 119.800 -0.456 0.000 2.391 69 Q HA 0.183 4.524 4.340 0.002 0.000 0.211 69 Q C -0.031 175.528 176.000 -0.735 0.000 0.908 69 Q CA 0.549 55.868 55.803 -0.806 0.000 0.920 69 Q CB 0.033 28.004 28.738 -1.278 0.000 1.056 69 Q HN 0.256 nan 8.270 nan 0.000 0.523 70 F N -0.181 119.737 119.950 -0.054 0.000 2.434 70 F HA 0.396 4.923 4.527 0.001 0.000 0.355 70 F C 1.115 176.929 175.800 0.023 0.000 1.115 70 F CA -0.986 57.003 58.000 -0.018 0.000 1.010 70 F CB 1.142 40.084 39.000 -0.097 0.000 1.234 70 F HN -0.150 nan 8.300 nan 0.000 0.439 71 R N 2.485 123.120 120.500 0.225 0.000 2.103 71 R HA -0.090 4.251 4.340 0.002 0.000 0.242 71 R C 0.037 176.417 176.300 0.133 0.000 1.142 71 R CA 1.600 57.808 56.100 0.181 0.000 0.960 71 R CB 0.208 30.604 30.300 0.161 0.000 0.858 71 R HN 0.630 nan 8.270 nan 0.000 0.439 72 K N -0.147 120.300 120.400 0.078 0.000 2.571 72 K HA 0.225 4.546 4.320 0.002 0.000 0.252 72 K C -1.782 174.825 176.600 0.011 0.000 0.956 72 K CA -0.428 55.729 56.287 -0.217 0.000 0.822 72 K CB 1.489 33.681 32.500 -0.513 0.000 1.286 72 K HN -0.019 nan 8.250 nan 0.000 0.439 73 M N 4.342 123.867 119.600 -0.124 0.000 2.046 73 M HA 0.259 4.740 4.480 0.002 0.000 0.309 73 M C -1.057 175.287 176.300 0.072 0.000 0.935 73 M CA -0.551 54.612 55.300 -0.227 0.000 0.915 73 M CB 1.598 33.692 32.600 -0.843 0.000 1.474 73 M HN 0.497 nan 8.290 nan 0.000 0.415 74 H N 3.163 122.360 119.070 0.211 0.000 2.505 74 H HA 0.650 5.207 4.556 0.001 0.000 0.338 74 H C -1.851 173.720 175.328 0.405 0.000 1.057 74 H CA -1.011 55.179 56.048 0.237 0.000 1.202 74 H CB 1.587 31.436 29.762 0.145 0.000 1.466 74 H HN 0.603 nan 8.280 nan 0.000 0.499 75 L N 5.300 126.790 121.223 0.445 0.000 2.372 75 L HA 0.353 4.694 4.340 0.002 0.000 0.274 75 L C -1.117 175.796 176.870 0.071 0.000 0.988 75 L CA -0.262 54.705 54.840 0.211 0.000 0.833 75 L CB 1.640 43.831 42.059 0.218 0.000 1.236 75 L HN 0.675 nan 8.230 nan 0.000 0.410 76 E N 5.490 125.647 120.200 -0.070 0.000 2.183 76 E HA 0.564 4.915 4.350 0.002 0.000 0.271 76 E C -1.334 175.279 176.600 0.022 0.000 0.919 76 E CA -0.720 55.664 56.400 -0.027 0.000 0.781 76 E CB 2.287 31.930 29.700 -0.094 0.000 1.140 76 E HN 0.544 nan 8.360 nan 0.000 0.402 77 L N 1.930 123.185 121.223 0.053 0.000 2.329 77 L HA 0.804 5.145 4.340 0.002 0.000 0.279 77 L C -0.382 176.515 176.870 0.046 0.000 1.014 77 L CA -0.716 54.154 54.840 0.049 0.000 0.814 77 L CB 1.685 43.782 42.059 0.063 0.000 1.257 77 L HN 0.573 nan 8.230 nan 0.000 0.424 78 A N 3.253 126.094 122.820 0.035 0.000 2.556 78 A HA 0.840 5.161 4.320 0.002 0.000 0.294 78 A C -1.318 176.277 177.584 0.019 0.000 1.091 78 A CA -0.730 51.321 52.037 0.023 0.000 0.704 78 A CB 2.143 21.158 19.000 0.025 0.000 1.300 78 A HN 0.643 nan 8.150 nan 0.000 0.406 79 K N 0.679 121.084 120.400 0.008 0.000 2.482 79 K HA 0.563 4.884 4.320 0.002 0.000 0.251 79 K C -1.625 174.968 176.600 -0.012 0.000 0.936 79 K CA -0.643 55.647 56.287 0.005 0.000 0.791 79 K CB 2.532 35.041 32.500 0.015 0.000 1.213 79 K HN 0.420 nan 8.250 nan 0.000 0.428 80 V N 2.887 122.792 119.914 -0.015 0.000 2.350 80 V HA 0.344 4.464 4.120 0.002 0.000 0.276 80 V C 1.014 177.091 176.094 -0.030 0.000 1.028 80 V CA 0.119 62.399 62.300 -0.033 0.000 0.860 80 V CB 0.413 32.218 31.823 -0.030 0.000 0.990 80 V HN 1.113 nan 8.190 nan 0.000 0.453 81 G N 4.646 113.423 108.800 -0.039 0.000 2.627 81 G HA2 -0.339 3.622 3.960 0.002 0.000 0.312 81 G HA3 -0.339 3.622 3.960 0.002 0.000 0.312 81 G C 0.936 175.827 174.900 -0.015 0.000 1.299 81 G CA 0.831 45.913 45.100 -0.030 0.000 0.989 81 G HN 0.697 nan 8.290 nan 0.000 0.547 82 K N 1.839 122.231 120.400 -0.013 0.000 2.358 82 K HA 0.214 4.535 4.320 0.002 0.000 0.197 82 K C 1.998 178.594 176.600 -0.007 0.000 1.025 82 K CA 1.099 57.382 56.287 -0.007 0.000 1.104 82 K CB -0.080 32.416 32.500 -0.007 0.000 0.855 82 K HN 0.630 nan 8.250 nan 0.000 0.531 83 G N 0.718 109.512 108.800 -0.010 0.000 3.192 83 G HA2 0.180 4.141 3.960 0.002 0.000 0.239 83 G HA3 0.180 4.141 3.960 0.002 0.000 0.239 83 G C -0.423 174.473 174.900 -0.007 0.000 1.084 83 G CA -0.083 45.012 45.100 -0.009 0.000 0.784 83 G HN 0.152 nan 8.290 nan 0.000 0.540 84 L N 0.955 122.175 121.223 -0.006 0.000 2.639 84 L HA 0.513 4.854 4.340 0.002 0.000 0.264 84 L C -2.296 174.574 176.870 0.001 0.000 0.948 84 L CA -0.646 54.193 54.840 -0.003 0.000 0.912 84 L CB 2.322 44.380 42.059 -0.002 0.000 1.294 84 L HN -0.179 nan 8.230 nan 0.000 0.412 85 D N 5.468 125.869 120.400 0.002 0.000 2.248 85 D HA 0.707 5.348 4.640 0.002 0.000 0.246 85 D C -0.660 175.644 176.300 0.007 0.000 1.027 85 D CA 0.199 54.203 54.000 0.006 0.000 0.853 85 D CB 2.579 43.381 40.800 0.004 0.000 1.243 85 D HN 0.404 nan 8.370 nan 0.000 0.462 86 I N 1.284 121.863 120.570 0.014 0.000 2.619 86 I HA 0.376 4.547 4.170 0.002 0.000 0.292 86 I C -1.006 175.124 176.117 0.021 0.000 1.100 86 I CA -0.902 60.409 61.300 0.019 0.000 1.043 86 I CB 2.663 40.680 38.000 0.029 0.000 1.239 86 I HN 0.056 nan 8.210 nan 0.000 0.420 87 L N 5.635 126.870 121.223 0.020 0.000 2.362 87 L HA 0.563 4.904 4.340 0.002 0.000 0.275 87 L C -1.139 175.748 176.870 0.027 0.000 0.998 87 L CA -0.174 54.681 54.840 0.024 0.000 0.820 87 L CB 1.612 43.687 42.059 0.027 0.000 1.270 87 L HN 0.587 nan 8.230 nan 0.000 0.415 88 Q N 4.581 124.391 119.800 0.015 0.000 2.356 88 Q HA 0.465 4.806 4.340 0.002 0.000 0.270 88 Q C -2.020 173.984 176.000 0.006 0.000 1.058 88 Q CA -0.437 55.372 55.803 0.011 0.000 0.802 88 Q CB 2.320 31.051 28.738 -0.012 0.000 1.303 88 Q HN 0.839 nan 8.270 nan 0.000 0.444 89 C N 3.317 122.652 119.300 0.057 0.000 2.782 89 C HA 0.813 5.274 4.460 0.002 0.000 0.328 89 C C -1.488 173.585 174.990 0.138 0.000 1.145 89 C CA -0.202 58.905 59.018 0.148 0.000 1.358 89 C CB 1.145 29.046 27.740 0.268 0.000 1.841 89 C HN 0.617 nan 8.230 nan 0.000 0.477 90 V N 6.533 126.540 119.914 0.155 0.000 2.760 90 V HA 0.547 4.667 4.120 0.002 0.000 0.309 90 V C -0.400 175.700 176.094 0.009 0.000 1.077 90 V CA -0.421 61.850 62.300 -0.049 0.000 0.910 90 V CB 1.983 33.524 31.823 -0.469 0.000 1.008 90 V HN 0.909 nan 8.190 nan 0.000 0.424 91 M N 4.667 124.284 119.600 0.029 0.000 2.066 91 M HA 0.537 5.017 4.480 0.002 0.000 0.340 91 M C -1.328 174.942 176.300 -0.050 0.000 1.053 91 M CA -0.044 55.254 55.300 -0.003 0.000 0.983 91 M CB 0.980 33.537 32.600 -0.071 0.000 1.520 91 M HN 0.469 nan 8.290 nan 0.000 0.428 92 F N 5.360 125.388 119.950 0.129 0.000 2.411 92 F HA 0.391 4.919 4.527 0.001 0.000 0.355 92 F C -1.780 174.148 175.800 0.214 0.000 1.117 92 F CA -1.869 56.204 58.000 0.123 0.000 1.139 92 F CB 0.530 39.566 39.000 0.059 0.000 1.120 92 F HN 0.311 nan 8.300 nan 0.000 0.493 93 P HA 0.034 nan 4.420 nan 0.000 0.274 93 P C -0.615 176.808 177.300 0.206 0.000 1.231 93 P CA -0.363 62.934 63.100 0.328 0.000 0.790 93 P CB 0.882 32.726 31.700 0.240 0.000 0.951 94 E N 3.277 123.556 120.200 0.132 0.000 2.299 94 E HA 0.078 4.429 4.350 0.002 0.000 0.272 94 E C -1.567 175.083 176.600 0.083 0.000 1.043 94 E CA -1.523 54.949 56.400 0.120 0.000 0.895 94 E CB 0.238 30.031 29.700 0.156 0.000 1.011 94 E HN 0.294 nan 8.360 nan 0.000 0.432 95 P HA -0.157 nan 4.420 nan 0.000 0.219 95 P C 1.485 178.747 177.300 -0.064 0.000 1.146 95 P CA 0.444 63.563 63.100 0.033 0.000 0.808 95 P CB 0.225 31.970 31.700 0.075 0.000 0.779 96 L N -1.459 119.688 121.223 -0.126 0.000 2.089 96 L HA -0.203 4.138 4.340 0.002 0.000 0.213 96 L C 1.741 178.366 176.870 -0.409 0.000 1.079 96 L CA 1.992 56.651 54.840 -0.302 0.000 0.758 96 L CB -1.256 40.525 42.059 -0.464 0.000 0.891 96 L HN 0.023 nan 8.230 nan 0.000 0.433 97 Y N -0.665 119.546 120.300 -0.148 0.000 2.482 97 Y HA 0.367 4.918 4.550 0.001 0.000 0.270 97 Y C 1.853 177.606 175.900 -0.244 0.000 1.152 97 Y CA 0.254 58.250 58.100 -0.174 0.000 1.292 97 Y CB -0.296 38.048 38.460 -0.193 0.000 1.070 97 Y HN 0.212 nan 8.280 nan 0.000 0.528 98 G N 1.139 109.752 108.800 -0.312 0.000 2.225 98 G HA2 -0.304 3.657 3.960 0.002 0.000 0.267 98 G HA3 -0.304 3.657 3.960 0.002 0.000 0.267 98 G C 0.022 174.712 174.900 -0.351 0.000 1.024 98 G CA 0.128 44.717 45.100 -0.851 0.000 0.784 98 G HN 0.283 nan 8.290 nan 0.000 0.507 99 L N 0.880 122.049 121.223 -0.090 0.000 2.436 99 L HA 0.401 4.742 4.340 0.002 0.000 0.265 99 L C -0.931 175.975 176.870 0.060 0.000 1.168 99 L CA -2.088 52.795 54.840 0.071 0.000 0.815 99 L CB 0.562 42.729 42.059 0.180 0.000 1.109 99 L HN 0.004 nan 8.230 nan 0.000 0.462 100 P HA 0.139 nan 4.420 nan 0.000 0.277 100 P C -0.964 176.323 177.300 -0.022 0.000 1.276 100 P CA -0.421 62.607 63.100 -0.119 0.000 0.788 100 P CB 0.630 32.101 31.700 -0.381 0.000 1.114 101 L N 0.360 121.484 121.223 -0.165 0.000 2.255 101 L HA 0.346 4.687 4.340 0.002 0.000 0.289 101 L C 0.499 177.245 176.870 -0.207 0.000 1.046 101 L CA -0.661 54.035 54.840 -0.239 0.000 0.816 101 L CB -0.247 41.416 42.059 -0.660 0.000 1.197 101 L HN 0.250 nan 8.230 nan 0.000 0.427 102 F N 3.046 122.822 119.950 -0.290 0.000 2.495 102 F HA 0.586 5.114 4.527 0.002 0.000 0.365 102 F C 0.704 176.474 175.800 -0.050 0.000 1.090 102 F CA 0.002 57.875 58.000 -0.213 0.000 1.235 102 F CB 0.656 39.549 39.000 -0.178 0.000 1.119 102 F HN 0.394 nan 8.300 nan 0.000 0.562 103 G N 3.826 112.109 108.800 -0.863 0.000 2.659 103 G HA2 0.613 4.574 3.960 0.002 0.000 0.296 103 G HA3 0.613 4.574 3.960 0.002 0.000 0.296 103 G C -1.963 172.526 174.900 -0.686 0.000 1.369 103 G CA -0.560 44.211 45.100 -0.548 0.000 0.937 103 G HN 1.163 nan 8.290 nan 0.000 0.485 104 C N -0.313 118.793 119.300 -0.322 0.000 3.239 104 C HA 0.878 5.339 4.460 0.002 0.000 0.329 104 C C -1.623 173.361 174.990 -0.009 0.000 1.252 104 C CA -1.061 57.874 59.018 -0.139 0.000 1.323 104 C CB 1.472 29.186 27.740 -0.043 0.000 1.663 104 C HN 0.751 nan 8.230 nan 0.000 0.487 105 D N 1.102 121.507 120.400 0.008 0.000 2.964 105 D HA 0.751 5.392 4.640 0.002 0.000 0.234 105 D C -1.078 175.220 176.300 -0.003 0.000 1.223 105 D CA -0.229 53.780 54.000 0.016 0.000 0.889 105 D CB 1.437 42.244 40.800 0.012 0.000 1.609 105 D HN 0.650 nan 8.370 nan 0.000 0.523 106 I N 3.207 123.775 120.570 -0.002 0.000 2.466 106 I HA 0.455 4.625 4.170 0.002 0.000 0.289 106 I C -0.649 175.454 176.117 -0.024 0.000 1.026 106 I CA -0.906 60.368 61.300 -0.044 0.000 1.078 106 I CB 1.498 39.469 38.000 -0.048 0.000 1.249 106 I HN 0.162 nan 8.210 nan 0.000 0.429 107 V N 4.624 124.518 119.914 -0.032 0.000 2.531 107 V HA 0.876 4.997 4.120 0.002 0.000 0.301 107 V C 0.003 176.081 176.094 -0.026 0.000 1.034 107 V CA -0.518 61.776 62.300 -0.010 0.000 0.865 107 V CB 1.861 33.692 31.823 0.014 0.000 0.995 107 V HN 0.921 nan 8.190 nan 0.000 0.424 108 A N 3.126 125.934 122.820 -0.020 0.000 2.475 108 A HA 1.004 5.325 4.320 0.002 0.000 0.301 108 A C -0.035 177.540 177.584 -0.015 0.000 1.059 108 A CA 0.006 52.028 52.037 -0.026 0.000 0.710 108 A CB 2.055 21.036 19.000 -0.031 0.000 1.288 108 A HN 1.115 nan 8.150 nan 0.000 0.408 109 G N -0.098 108.692 108.800 -0.016 0.000 3.175 109 G HA2 0.620 4.581 3.960 0.002 0.000 0.255 109 G HA3 0.620 4.581 3.960 0.002 0.000 0.255 109 G C -2.125 172.767 174.900 -0.012 0.000 1.352 109 G CA -1.231 43.862 45.100 -0.011 0.000 1.037 109 G HN 0.357 nan 8.290 nan 0.000 0.556 110 P HA -0.005 nan 4.420 nan 0.000 0.218 110 P C 1.764 179.057 177.300 -0.011 0.000 1.148 110 P CA 1.556 64.650 63.100 -0.010 0.000 0.822 110 P CB 0.102 31.797 31.700 -0.008 0.000 0.784 111 G N -1.764 107.028 108.800 -0.013 0.000 2.848 111 G HA2 0.360 4.321 3.960 0.002 0.000 0.208 111 G HA3 0.360 4.321 3.960 0.002 0.000 0.208 111 G C 0.692 175.580 174.900 -0.020 0.000 1.152 111 G CA 0.478 45.569 45.100 -0.015 0.000 0.789 111 G HN 0.618 nan 8.290 nan 0.000 0.531 112 G N -1.544 107.243 108.800 -0.022 0.000 2.422 112 G HA2 0.027 3.988 3.960 0.002 0.000 0.607 112 G HA3 0.027 3.988 3.960 0.002 0.000 0.607 112 G C -0.633 174.243 174.900 -0.041 0.000 1.270 112 G CA -0.498 44.584 45.100 -0.030 0.000 0.992 112 G HN 0.628 nan 8.290 nan 0.000 0.499 113 V N 1.525 121.403 119.914 -0.059 0.000 2.521 113 V HA 0.395 4.516 4.120 0.002 0.000 0.286 113 V C 1.818 177.864 176.094 -0.080 0.000 1.034 113 V CA 1.125 63.376 62.300 -0.081 0.000 1.045 113 V CB 1.064 32.808 31.823 -0.132 0.000 0.974 113 V HN 1.580 nan 8.190 nan 0.000 0.480 114 S N 3.452 119.116 115.700 -0.060 0.000 2.456 114 S HA 0.395 4.866 4.470 0.002 0.000 0.224 114 S C 0.672 175.247 174.600 -0.042 0.000 1.035 114 S CA 0.379 58.551 58.200 -0.046 0.000 0.940 114 S CB 0.355 63.545 63.200 -0.016 0.000 0.799 114 S HN 1.138 nan 8.310 nan 0.000 0.508 115 A N 0.453 123.252 122.820 -0.035 0.000 2.427 115 A HA 0.850 5.170 4.320 0.002 0.000 0.298 115 A C -0.767 176.762 177.584 -0.092 0.000 1.036 115 A CA -0.297 51.759 52.037 0.032 0.000 0.701 115 A CB 1.518 20.614 19.000 0.160 0.000 1.250 115 A HN 0.991 nan 8.150 nan 0.000 0.412 116 A N 2.388 125.103 122.820 -0.174 0.000 2.357 116 A HA 0.763 5.084 4.320 0.002 0.000 0.295 116 A C -1.124 176.379 177.584 -0.135 0.000 1.121 116 A CA -0.224 51.541 52.037 -0.453 0.000 0.742 116 A CB 0.401 18.645 19.000 -1.260 0.000 1.181 116 A HN 0.754 nan 8.150 nan 0.000 0.454 117 I N 1.705 122.300 120.570 0.041 0.000 2.498 117 I HA 0.733 4.904 4.170 0.002 0.000 0.290 117 I C 0.220 176.419 176.117 0.137 0.000 1.032 117 I CA -0.026 61.299 61.300 0.042 0.000 1.073 117 I CB 2.253 40.075 38.000 -0.296 0.000 1.251 117 I HN 0.812 nan 8.210 nan 0.000 0.426 118 A N 3.847 126.721 122.820 0.090 0.000 2.574 118 A HA 0.863 5.184 4.320 0.002 0.000 0.297 118 A C -1.733 175.901 177.584 0.083 0.000 1.062 118 A CA -0.405 51.633 52.037 0.001 0.000 0.686 118 A CB 1.922 20.877 19.000 -0.074 0.000 1.285 118 A HN 0.597 nan 8.150 nan 0.000 0.403 119 D N -0.144 120.252 120.400 -0.007 0.000 2.622 119 D HA 0.537 5.178 4.640 0.002 0.000 0.255 119 D C -1.739 174.465 176.300 -0.161 0.000 1.246 119 D CA -0.284 53.716 54.000 0.000 0.000 0.795 119 D CB 1.342 42.170 40.800 0.047 0.000 1.369 119 D HN 0.401 nan 8.370 nan 0.000 0.425 120 L N 1.926 122.985 121.223 -0.273 0.000 2.295 120 L HA 0.510 4.851 4.340 0.002 0.000 0.281 120 L C -0.385 176.414 176.870 -0.118 0.000 1.018 120 L CA -0.450 54.239 54.840 -0.251 0.000 0.841 120 L CB 1.509 43.349 42.059 -0.364 0.000 1.218 120 L HN 0.194 nan 8.230 nan 0.000 0.424 121 S N 4.353 120.021 115.700 -0.053 0.000 2.525 121 S HA 0.537 5.008 4.470 0.002 0.000 0.290 121 S C -2.394 172.190 174.600 -0.026 0.000 1.152 121 S CA -1.225 57.011 58.200 0.060 0.000 1.072 121 S CB 1.426 64.757 63.200 0.218 0.000 1.027 121 S HN 0.331 nan 8.310 nan 0.000 0.500 122 P HA 0.208 nan 4.420 nan 0.000 0.274 122 P C 0.334 177.656 177.300 0.036 0.000 1.231 122 P CA -0.257 62.853 63.100 0.016 0.000 0.790 122 P CB 0.618 32.341 31.700 0.039 0.000 0.951 123 T N -2.982 111.608 114.554 0.061 0.000 3.004 123 T HA 0.122 4.473 4.350 0.002 0.000 0.266 123 T C 0.651 175.334 174.700 -0.028 0.000 0.986 123 T CA -0.025 62.129 62.100 0.091 0.000 0.902 123 T CB -0.164 68.842 68.868 0.231 0.000 1.118 123 T HN 0.287 nan 8.240 nan 0.000 0.522 124 Q N 1.945 121.709 119.800 -0.060 0.000 2.394 124 Q HA 0.311 4.652 4.340 0.002 0.000 0.248 124 Q C 1.441 177.369 176.000 -0.121 0.000 0.992 124 Q CA 0.161 55.853 55.803 -0.184 0.000 0.888 124 Q CB 1.142 29.838 28.738 -0.069 0.000 1.257 124 Q HN 0.495 nan 8.270 nan 0.000 0.462 125 S N 0.564 116.179 115.700 -0.140 0.000 2.423 125 S HA -0.161 4.310 4.470 0.002 0.000 0.231 125 S C 1.050 175.610 174.600 -0.067 0.000 1.014 125 S CA 1.434 59.575 58.200 -0.098 0.000 0.965 125 S CB -0.133 63.010 63.200 -0.094 0.000 0.785 125 S HN 0.803 nan 8.310 nan 0.000 0.495 126 D N 1.104 121.474 120.400 -0.050 0.000 2.363 126 D HA -0.049 4.592 4.640 0.002 0.000 0.226 126 D C 0.799 177.090 176.300 -0.015 0.000 1.020 126 D CA 0.111 54.095 54.000 -0.027 0.000 0.892 126 D CB -0.787 40.005 40.800 -0.012 0.000 0.900 126 D HN 0.543 nan 8.370 nan 0.000 0.531 127 R N -1.433 119.057 120.500 -0.017 0.000 3.953 127 R HA -0.150 4.191 4.340 0.002 0.000 0.340 127 R C -0.514 175.801 176.300 0.024 0.000 1.195 127 R CA 0.806 56.908 56.100 0.003 0.000 0.929 127 R CB -1.815 28.485 30.300 -0.001 0.000 1.402 127 R HN 0.328 nan 8.270 nan 0.000 0.540 128 Q N 0.618 120.435 119.800 0.029 0.000 2.266 128 Q HA 0.441 4.782 4.340 0.002 0.000 0.261 128 Q C 0.478 176.518 176.000 0.066 0.000 0.985 128 Q CA -0.744 55.093 55.803 0.056 0.000 0.873 128 Q CB 1.324 30.096 28.738 0.057 0.000 1.306 128 Q HN 0.161 nan 8.270 nan 0.000 0.447 129 L N 2.508 123.788 121.223 0.095 0.000 2.473 129 L HA 0.206 4.547 4.340 0.002 0.000 0.268 129 L C -1.927 175.003 176.870 0.101 0.000 1.215 129 L CA -1.578 53.297 54.840 0.060 0.000 0.823 129 L CB -0.076 42.033 42.059 0.084 0.000 1.099 129 L HN 0.275 nan 8.230 nan 0.000 0.483 130 P HA -0.026 nan 4.420 nan 0.000 0.269 130 P C -0.010 177.416 177.300 0.210 0.000 1.217 130 P CA -0.002 63.207 63.100 0.182 0.000 0.783 130 P CB 0.646 32.498 31.700 0.253 0.000 0.898 131 A N 2.834 125.749 122.820 0.158 0.000 1.917 131 A HA -0.239 4.082 4.320 0.002 0.000 0.219 131 A C 2.138 179.798 177.584 0.127 0.000 1.182 131 A CA 2.466 54.581 52.037 0.129 0.000 0.633 131 A CB -1.788 17.269 19.000 0.095 0.000 0.819 131 A HN 0.566 nan 8.150 nan 0.000 0.448 132 A N -1.885 121.013 122.820 0.130 0.000 1.969 132 A HA -0.020 4.301 4.320 0.002 0.000 0.218 132 A C 2.044 179.634 177.584 0.011 0.000 1.169 132 A CA 1.463 53.535 52.037 0.057 0.000 0.635 132 A CB -0.699 18.313 19.000 0.020 0.000 0.810 132 A HN 0.599 nan 8.150 nan 0.000 0.445 133 Y N 0.089 120.399 120.300 0.016 0.000 2.200 133 Y HA -0.197 4.353 4.550 0.001 0.000 0.290 133 Y C 2.767 178.593 175.900 -0.123 0.000 1.137 133 Y CA 1.827 59.900 58.100 -0.046 0.000 1.163 133 Y CB -0.398 38.037 38.460 -0.042 0.000 0.988 133 Y HN 0.397 nan 8.280 nan 0.000 0.518 134 Q N 0.172 120.048 119.800 0.126 0.000 2.061 134 Q HA -0.257 4.084 4.340 0.002 0.000 0.204 134 Q C 2.231 178.259 176.000 0.047 0.000 0.984 134 Q CA 1.803 57.660 55.803 0.090 0.000 0.846 134 Q CB -0.223 28.627 28.738 0.186 0.000 0.902 134 Q HN 0.401 nan 8.270 nan 0.000 0.421 135 K N 0.288 120.717 120.400 0.048 0.000 2.026 135 K HA -0.125 4.196 4.320 0.002 0.000 0.208 135 K C 2.207 178.805 176.600 -0.003 0.000 1.048 135 K CA 1.565 57.870 56.287 0.031 0.000 0.929 135 K CB 0.030 32.545 32.500 0.026 0.000 0.713 135 K HN -0.008 nan 8.250 nan 0.000 0.439 136 S N 0.934 116.611 115.700 -0.040 0.000 2.383 136 S HA -0.032 4.439 4.470 0.002 0.000 0.227 136 S C 1.811 176.378 174.600 -0.055 0.000 1.026 136 S CA 0.897 59.063 58.200 -0.056 0.000 0.981 136 S CB -0.136 63.006 63.200 -0.095 0.000 0.818 136 S HN 0.236 nan 8.310 nan 0.000 0.472 137 L N 1.117 122.258 121.223 -0.137 0.000 2.056 137 L HA -0.103 4.238 4.340 0.002 0.000 0.207 137 L C 2.777 179.630 176.870 -0.029 0.000 1.078 137 L CA 1.138 55.856 54.840 -0.203 0.000 0.749 137 L CB -0.673 40.904 42.059 -0.804 0.000 0.901 137 L HN 0.306 nan 8.230 nan 0.000 0.433 138 A N 0.071 122.911 122.820 0.034 0.000 1.883 138 A HA -0.256 4.065 4.320 0.002 0.000 0.217 138 A C 2.111 179.747 177.584 0.086 0.000 1.186 138 A CA 1.816 53.936 52.037 0.138 0.000 0.624 138 A CB -0.556 18.529 19.000 0.141 0.000 0.822 138 A HN 0.449 nan 8.150 nan 0.000 0.444 139 E N -0.249 119.979 120.200 0.047 0.000 2.273 139 E HA -0.173 4.178 4.350 0.002 0.000 0.198 139 E C 1.664 178.286 176.600 0.037 0.000 1.002 139 E CA 0.938 57.357 56.400 0.033 0.000 0.828 139 E CB -0.332 29.375 29.700 0.012 0.000 0.747 139 E HN 0.678 nan 8.360 nan 0.000 0.491 140 L N -0.300 120.955 121.223 0.054 0.000 2.291 140 L HA 0.030 4.371 4.340 0.002 0.000 0.214 140 L C 1.162 178.066 176.870 0.056 0.000 1.120 140 L CA 0.394 55.270 54.840 0.059 0.000 0.799 140 L CB -0.732 41.386 42.059 0.098 0.000 0.925 140 L HN 0.187 nan 8.230 nan 0.000 0.446 141 G N -0.842 108.001 108.800 0.072 0.000 2.733 141 G HA2 -0.131 3.830 3.960 0.002 0.000 0.686 141 G HA3 -0.131 3.830 3.960 0.002 0.000 0.686 141 G C -0.277 174.667 174.900 0.073 0.000 1.373 141 G CA -0.376 44.759 45.100 0.060 0.000 0.838 141 G HN 0.406 nan 8.290 nan 0.000 0.588 142 Q N 2.281 122.117 119.800 0.059 0.000 2.281 142 Q HA 0.609 4.950 4.340 0.002 0.000 0.267 142 Q C -0.791 175.209 176.000 0.000 0.000 1.053 142 Q CA -0.391 55.447 55.803 0.059 0.000 0.905 142 Q CB -0.158 28.608 28.738 0.047 0.000 1.195 142 Q HN 1.012 nan 8.270 nan 0.000 0.398 143 P HA 0.321 nan 4.420 nan 0.000 0.277 143 P C -0.915 176.223 177.300 -0.271 0.000 1.240 143 P CA -0.340 62.646 63.100 -0.190 0.000 0.798 143 P CB 1.111 32.694 31.700 -0.195 0.000 0.979 144 E N 1.056 121.000 120.200 -0.427 0.000 2.175 144 E HA 0.494 4.845 4.350 0.002 0.000 0.278 144 E C -1.007 175.266 176.600 -0.544 0.000 0.969 144 E CA -0.312 55.909 56.400 -0.299 0.000 0.796 144 E CB 0.952 30.545 29.700 -0.178 0.000 1.104 144 E HN 0.368 nan 8.360 nan 0.000 0.395 145 F N 0.790 120.754 119.950 0.024 0.000 2.569 145 F HA 0.209 4.736 4.527 0.000 0.000 0.312 145 F C 1.173 176.973 175.800 -0.001 0.000 1.109 145 F CA -0.610 57.401 58.000 0.019 0.000 0.919 145 F CB 1.934 40.955 39.000 0.036 0.000 1.211 145 F HN 0.465 nan 8.300 nan 0.000 0.446 146 E N 0.812 121.126 120.200 0.190 0.000 2.216 146 E HA -0.087 4.264 4.350 0.002 0.000 0.192 146 E C -0.140 176.490 176.600 0.050 0.000 0.988 146 E CA 0.856 57.307 56.400 0.084 0.000 0.834 146 E CB 0.169 29.903 29.700 0.056 0.000 0.772 146 E HN 0.557 nan 8.360 nan 0.000 0.479 147 Q N 1.427 121.253 119.800 0.044 0.000 2.849 147 Q HA 0.163 4.504 4.340 0.002 0.000 0.289 147 Q C -0.897 175.050 176.000 -0.088 0.000 1.012 147 Q CA -0.327 55.456 55.803 -0.033 0.000 0.899 147 Q CB 1.127 29.831 28.738 -0.056 0.000 1.235 147 Q HN 0.034 nan 8.270 nan 0.000 0.457 148 Q N 1.317 121.076 119.800 -0.069 0.000 2.373 148 Q HA 0.292 4.633 4.340 0.002 0.000 0.255 148 Q C -0.161 175.687 176.000 -0.253 0.000 0.980 148 Q CA 0.339 56.069 55.803 -0.121 0.000 0.882 148 Q CB 1.281 29.995 28.738 -0.040 0.000 1.249 148 Q HN 0.362 nan 8.270 nan 0.000 0.438 149 R N 1.085 121.302 120.500 -0.470 0.000 2.637 149 R HA 0.329 4.670 4.340 0.002 0.000 0.291 149 R C -0.423 175.589 176.300 -0.480 0.000 0.963 149 R CA -0.633 55.037 56.100 -0.716 0.000 0.901 149 R CB 1.719 31.034 30.300 -1.641 0.000 1.160 149 R HN 0.519 nan 8.270 nan 0.000 0.457 150 E N 2.912 122.982 120.200 -0.218 0.000 2.289 150 E HA 0.127 4.478 4.350 0.002 0.000 0.278 150 E C -0.144 176.561 176.600 0.175 0.000 1.032 150 E CA -0.342 56.054 56.400 -0.008 0.000 0.854 150 E CB 1.149 30.840 29.700 -0.016 0.000 1.046 150 E HN 0.242 nan 8.360 nan 0.000 0.409 151 L N 4.929 126.277 121.223 0.209 0.000 2.461 151 L HA 0.128 4.469 4.340 0.002 0.000 0.272 151 L C -1.673 175.157 176.870 -0.067 0.000 1.197 151 L CA -1.445 53.453 54.840 0.096 0.000 0.836 151 L CB -0.129 41.922 42.059 -0.014 0.000 1.105 151 L HN 0.338 nan 8.230 nan 0.000 0.477 152 P HA 0.176 nan 4.420 nan 0.000 0.274 152 P C -2.320 174.775 177.300 -0.343 0.000 1.246 152 P CA -1.534 61.410 63.100 -0.261 0.000 0.795 152 P CB 0.140 31.654 31.700 -0.310 0.000 1.006 153 P HA -0.142 nan 4.420 nan 0.000 0.216 153 P C 1.605 178.854 177.300 -0.084 0.000 1.150 153 P CA 1.607 64.659 63.100 -0.080 0.000 0.843 153 P CB -0.574 31.134 31.700 0.014 0.000 0.787 154 W N -0.667 120.603 121.300 -0.050 0.000 2.468 154 W HA 0.051 4.714 4.660 0.004 0.000 0.262 154 W C 1.302 177.706 176.519 -0.190 0.000 1.241 154 W CA 0.689 57.957 57.345 -0.129 0.000 1.232 154 W CB -2.122 27.239 29.460 -0.164 0.000 1.124 154 W HN -0.068 nan 8.180 nan 0.000 0.597 155 G N 2.234 110.646 108.800 -0.646 0.000 2.882 155 G HA2 -0.224 3.737 3.960 0.002 0.000 0.206 155 G HA3 -0.224 3.737 3.960 0.002 0.000 0.206 155 G C 1.239 176.009 174.900 -0.217 0.000 1.155 155 G CA 0.727 45.519 45.100 -0.512 0.000 0.800 155 G HN 0.477 nan 8.290 nan 0.000 0.524 156 E N 1.024 121.132 120.200 -0.152 0.000 2.267 156 E HA -0.218 4.132 4.350 0.002 0.000 0.197 156 E C 2.189 178.743 176.600 -0.078 0.000 0.998 156 E CA 1.145 57.509 56.400 -0.061 0.000 0.830 156 E CB -0.632 29.066 29.700 -0.004 0.000 0.751 156 E HN 0.637 nan 8.360 nan 0.000 0.491 157 I N -2.077 118.353 120.570 -0.234 0.000 2.614 157 I HA 0.020 4.191 4.170 0.002 0.000 0.258 157 I C 0.353 176.334 176.117 -0.226 0.000 1.189 157 I CA 0.249 61.401 61.300 -0.246 0.000 1.462 157 I CB -0.450 37.300 38.000 -0.417 0.000 1.092 157 I HN -0.149 nan 8.210 nan 0.000 0.442 158 F N 2.461 122.429 119.950 0.030 0.000 2.382 158 F HA 0.295 4.822 4.527 -0.000 0.000 0.331 158 F C 1.478 177.293 175.800 0.025 0.000 1.121 158 F CA -0.760 57.259 58.000 0.032 0.000 1.183 158 F CB 0.863 39.846 39.000 -0.028 0.000 1.207 158 F HN 0.038 nan 8.300 nan 0.000 0.555 159 S N 0.624 116.472 115.700 0.246 0.000 2.634 159 S HA 0.071 4.542 4.470 0.002 0.000 0.261 159 S C 1.012 175.648 174.600 0.060 0.000 1.271 159 S CA -0.285 57.998 58.200 0.138 0.000 0.985 159 S CB 0.857 64.173 63.200 0.194 0.000 0.968 159 S HN 0.806 nan 8.310 nan 0.000 0.568 160 E N -0.212 119.925 120.200 -0.105 0.000 2.401 160 E HA -0.185 4.166 4.350 0.002 0.000 0.199 160 E C 0.506 176.938 176.600 -0.280 0.000 1.023 160 E CA 1.168 57.420 56.400 -0.246 0.000 0.859 160 E CB -0.628 28.843 29.700 -0.381 0.000 0.780 160 E HN 0.843 nan 8.360 nan 0.000 0.523 161 Y N 0.476 120.816 120.300 0.067 0.000 2.466 161 Y HA 0.164 4.717 4.550 0.005 0.000 0.272 161 Y C 1.145 177.138 175.900 0.155 0.000 1.169 161 Y CA -0.893 57.264 58.100 0.096 0.000 1.285 161 Y CB -0.198 38.261 38.460 -0.001 0.000 1.078 161 Y HN 0.111 nan 8.280 nan 0.000 0.523 162 C N 2.902 122.320 119.300 0.197 0.000 2.596 162 C HA 0.182 4.643 4.460 0.002 0.000 0.414 162 C C 0.440 175.536 174.990 0.178 0.000 1.396 162 C CA -0.659 58.448 59.018 0.150 0.000 1.698 162 C CB -1.431 26.343 27.740 0.056 0.000 2.572 162 C HN 0.287 nan 8.230 nan 0.000 0.604 163 L N 6.687 128.027 121.223 0.194 0.000 2.307 163 L HA 0.561 4.902 4.340 0.002 0.000 0.282 163 L C -0.164 176.829 176.870 0.205 0.000 1.051 163 L CA -0.163 54.799 54.840 0.204 0.000 0.804 163 L CB 0.971 43.151 42.059 0.201 0.000 1.197 163 L HN 0.724 nan 8.230 nan 0.000 0.431 164 F N 6.067 125.995 119.950 -0.037 0.000 3.051 164 F HA 0.528 5.055 4.527 -0.000 0.000 0.363 164 F C -0.788 174.937 175.800 -0.124 0.000 1.257 164 F CA -0.830 57.107 58.000 -0.105 0.000 1.126 164 F CB 0.918 39.836 39.000 -0.137 0.000 1.476 164 F HN 0.403 nan 8.300 nan 0.000 0.576 165 I N 1.901 122.426 120.570 -0.075 0.000 3.174 165 I HA 0.599 4.770 4.170 0.002 0.000 0.313 165 I C -1.642 174.312 176.117 -0.272 0.000 1.155 165 I CA -1.345 59.785 61.300 -0.283 0.000 0.977 165 I CB 2.387 40.140 38.000 -0.412 0.000 1.248 165 I HN 0.582 nan 8.210 nan 0.000 0.453 166 R N 3.124 123.480 120.500 -0.241 0.000 2.246 166 R HA 0.550 4.891 4.340 0.002 0.000 0.332 166 R C -2.699 173.504 176.300 -0.160 0.000 0.974 166 R CA -1.659 54.333 56.100 -0.182 0.000 0.837 166 R CB 1.255 31.473 30.300 -0.136 0.000 1.145 166 R HN 0.401 nan 8.270 nan 0.000 0.467 167 P HA -0.016 nan 4.420 nan 0.000 0.268 167 P C -0.027 177.251 177.300 -0.037 0.000 1.204 167 P CA 0.156 63.192 63.100 -0.107 0.000 0.768 167 P CB 1.277 32.898 31.700 -0.132 0.000 0.842 168 S N 1.636 117.349 115.700 0.022 0.000 2.503 168 S HA 0.075 4.546 4.470 0.002 0.000 0.217 168 S C 0.542 175.151 174.600 0.015 0.000 0.999 168 S CA 0.223 58.433 58.200 0.015 0.000 0.914 168 S CB -0.727 62.493 63.200 0.033 0.000 0.782 168 S HN 0.633 nan 8.310 nan 0.000 0.520 169 N N -1.455 117.262 118.700 0.027 0.000 3.356 169 N HA 0.216 4.956 4.740 0.002 0.000 0.246 169 N C 0.092 175.621 175.510 0.032 0.000 1.480 169 N CA -0.408 52.655 53.050 0.023 0.000 0.877 169 N CB 0.556 39.057 38.487 0.024 0.000 1.431 169 N HN -0.177 nan 8.380 nan 0.000 0.500 170 V N 0.095 120.025 119.914 0.026 0.000 2.427 170 V HA -0.185 3.936 4.120 0.002 0.000 0.248 170 V C 1.958 178.080 176.094 0.047 0.000 1.051 170 V CA 2.545 64.863 62.300 0.029 0.000 1.048 170 V CB -1.111 30.723 31.823 0.019 0.000 0.666 170 V HN 0.858 nan 8.190 nan 0.000 0.456 171 T N -0.326 114.256 114.554 0.045 0.000 2.684 171 T HA -0.232 4.118 4.350 0.002 0.000 0.267 171 T C 1.785 176.543 174.700 0.097 0.000 1.036 171 T CA 1.803 63.934 62.100 0.051 0.000 1.148 171 T CB -0.248 68.639 68.868 0.031 0.000 0.863 171 T HN 0.600 nan 8.240 nan 0.000 0.436 172 E N 0.814 121.094 120.200 0.134 0.000 2.110 172 E HA -0.142 4.209 4.350 0.002 0.000 0.193 172 E C 2.374 179.144 176.600 0.284 0.000 0.988 172 E CA 0.949 57.519 56.400 0.284 0.000 0.804 172 E CB -0.122 29.768 29.700 0.316 0.000 0.745 172 E HN 0.615 nan 8.360 nan 0.000 0.458 173 E N 0.928 121.210 120.200 0.137 0.000 2.058 173 E HA -0.220 4.131 4.350 0.002 0.000 0.194 173 E C 2.024 178.721 176.600 0.162 0.000 0.997 173 E CA 1.180 57.638 56.400 0.096 0.000 0.801 173 E CB -0.055 29.666 29.700 0.035 0.000 0.746 173 E HN 0.316 nan 8.360 nan 0.000 0.450 174 E N 0.326 120.602 120.200 0.127 0.000 2.107 174 E HA -0.158 4.193 4.350 0.002 0.000 0.191 174 E C 2.171 178.848 176.600 0.127 0.000 0.982 174 E CA 0.381 56.844 56.400 0.104 0.000 0.809 174 E CB -0.058 29.679 29.700 0.061 0.000 0.756 174 E HN 0.106 nan 8.360 nan 0.000 0.459 175 R N 0.429 121.033 120.500 0.174 0.000 2.081 175 R HA -0.171 4.170 4.340 0.002 0.000 0.235 175 R C 2.192 178.657 176.300 0.276 0.000 1.131 175 R CA 1.231 57.437 56.100 0.176 0.000 0.960 175 R CB -0.289 30.088 30.300 0.129 0.000 0.856 175 R HN 0.154 nan 8.270 nan 0.000 0.436 176 F N 0.757 120.861 119.950 0.257 0.000 2.102 176 F HA -0.195 4.333 4.527 0.001 0.000 0.298 176 F C 1.957 177.754 175.800 -0.005 0.000 1.105 176 F CA 1.575 59.644 58.000 0.116 0.000 1.239 176 F CB -0.366 38.590 39.000 -0.074 0.000 0.991 176 F HN -0.190 nan 8.300 nan 0.000 0.474 177 V N 0.319 120.366 119.914 0.222 0.000 2.392 177 V HA -0.325 3.796 4.120 0.002 0.000 0.249 177 V C 2.326 178.385 176.094 -0.058 0.000 1.059 177 V CA 2.137 64.486 62.300 0.082 0.000 1.051 177 V CB -0.854 31.036 31.823 0.112 0.000 0.658 177 V HN 0.399 nan 8.190 nan 0.000 0.455 178 Q N 0.467 120.244 119.800 -0.038 0.000 2.119 178 Q HA -0.204 4.137 4.340 0.002 0.000 0.201 178 Q C 2.202 178.108 176.000 -0.157 0.000 0.972 178 Q CA 1.737 57.498 55.803 -0.070 0.000 0.847 178 Q CB -0.374 28.345 28.738 -0.032 0.000 0.903 178 Q HN 0.450 nan 8.270 nan 0.000 0.433 179 R N -0.704 119.649 120.500 -0.245 0.000 2.096 179 R HA -0.036 4.305 4.340 0.002 0.000 0.235 179 R C 1.936 177.782 176.300 -0.757 0.000 1.127 179 R CA 1.439 57.263 56.100 -0.462 0.000 0.968 179 R CB -0.744 29.277 30.300 -0.464 0.000 0.861 179 R HN 0.256 nan 8.270 nan 0.000 0.440 180 V N -0.503 119.032 119.914 -0.631 0.000 2.427 180 V HA -0.176 3.945 4.120 0.002 0.000 0.248 180 V C 2.265 178.276 176.094 -0.138 0.000 1.051 180 V CA 1.563 63.624 62.300 -0.399 0.000 1.048 180 V CB -0.318 31.376 31.823 -0.215 0.000 0.666 180 V HN 0.129 nan 8.190 nan 0.000 0.456 181 V N 0.347 120.179 119.914 -0.136 0.000 2.343 181 V HA -0.267 3.854 4.120 0.002 0.000 0.247 181 V C 2.295 178.367 176.094 -0.036 0.000 1.051 181 V CA 2.237 64.490 62.300 -0.079 0.000 1.036 181 V CB -0.680 31.102 31.823 -0.069 0.000 0.654 181 V HN 0.571 nan 8.190 nan 0.000 0.451 182 D N -0.335 120.035 120.400 -0.049 0.000 2.117 182 D HA -0.139 4.502 4.640 0.002 0.000 0.197 182 D C 2.046 178.463 176.300 0.195 0.000 0.987 182 D CA 1.156 55.177 54.000 0.035 0.000 0.829 182 D CB -0.292 40.518 40.800 0.017 0.000 0.961 182 D HN 0.350 nan 8.370 nan 0.000 0.460 183 F N 0.907 120.877 119.950 0.034 0.000 2.134 183 F HA -0.055 4.473 4.527 0.002 0.000 0.299 183 F C 2.449 178.300 175.800 0.085 0.000 1.097 183 F CA 0.360 58.418 58.000 0.097 0.000 1.264 183 F CB -1.104 38.017 39.000 0.202 0.000 1.001 183 F HN -0.032 nan 8.300 nan 0.000 0.479 184 L N -0.643 120.681 121.223 0.168 0.000 2.083 184 L HA -0.240 4.101 4.340 0.002 0.000 0.209 184 L C 2.473 179.394 176.870 0.084 0.000 1.083 184 L CA 1.236 56.068 54.840 -0.013 0.000 0.752 184 L CB -0.737 41.195 42.059 -0.211 0.000 0.899 184 L HN 0.171 nan 8.230 nan 0.000 0.433 185 Q N -0.059 119.785 119.800 0.074 0.000 2.050 185 Q HA -0.196 4.145 4.340 0.002 0.000 0.202 185 Q C 2.355 178.411 176.000 0.093 0.000 0.980 185 Q CA 1.529 57.370 55.803 0.064 0.000 0.840 185 Q CB -0.129 28.626 28.738 0.028 0.000 0.898 185 Q HN 0.526 nan 8.270 nan 0.000 0.424 186 I N -0.197 120.435 120.570 0.103 0.000 2.179 186 I HA -0.302 3.869 4.170 0.002 0.000 0.242 186 I C 2.408 178.576 176.117 0.084 0.000 1.088 186 I CA 1.315 62.645 61.300 0.049 0.000 1.357 186 I CB -0.305 37.703 38.000 0.015 0.000 1.051 186 I HN 0.260 nan 8.210 nan 0.000 0.409 187 H N 0.321 119.458 119.070 0.112 0.000 2.321 187 H HA -0.159 4.398 4.556 0.002 0.000 0.300 187 H C 2.318 177.775 175.328 0.215 0.000 1.087 187 H CA 1.785 57.983 56.048 0.249 0.000 1.319 187 H CB -0.325 29.602 29.762 0.276 0.000 1.379 187 H HN 0.317 nan 8.280 nan 0.000 0.501 188 C N -0.334 119.061 119.300 0.157 0.000 2.435 188 C HA -0.066 4.395 4.460 0.002 0.000 0.279 188 C C 2.620 177.638 174.990 0.046 0.000 1.321 188 C CA 1.243 60.316 59.018 0.092 0.000 1.752 188 C CB -1.054 26.744 27.740 0.096 0.000 1.959 188 C HN 0.722 nan 8.230 nan 0.000 0.500 189 H N 0.600 119.660 119.070 -0.016 0.000 2.326 189 H HA -0.091 4.465 4.556 0.001 0.000 0.301 189 H C 2.306 177.586 175.328 -0.081 0.000 1.081 189 H CA 1.633 57.650 56.048 -0.051 0.000 1.334 189 H CB -0.126 29.599 29.762 -0.061 0.000 1.385 189 H HN 0.281 nan 8.280 nan 0.000 0.504 190 Q N 0.193 119.919 119.800 -0.123 0.000 2.170 190 Q HA -0.130 4.211 4.340 0.002 0.000 0.203 190 Q C 2.552 178.458 176.000 -0.157 0.000 0.976 190 Q CA 1.392 57.084 55.803 -0.184 0.000 0.858 190 Q CB -0.496 28.081 28.738 -0.268 0.000 0.907 190 Q HN 0.687 nan 8.270 nan 0.000 0.433 191 S N -0.085 115.521 115.700 -0.156 0.000 2.419 191 S HA -0.085 4.386 4.470 0.002 0.000 0.233 191 S C 1.953 176.362 174.600 -0.318 0.000 1.016 191 S CA 0.745 58.782 58.200 -0.273 0.000 0.974 191 S CB -0.361 62.643 63.200 -0.326 0.000 0.786 191 S HN 0.337 nan 8.310 nan 0.000 0.492 192 I N 1.721 122.118 120.570 -0.288 0.000 2.500 192 I HA -0.028 4.143 4.170 0.002 0.000 0.252 192 I C 2.219 178.192 176.117 -0.241 0.000 1.142 192 I CA 0.992 62.132 61.300 -0.267 0.000 1.451 192 I CB -0.097 37.745 38.000 -0.264 0.000 1.093 192 I HN 0.397 nan 8.210 nan 0.000 0.430 193 V N -1.592 118.162 119.914 -0.266 0.000 3.647 193 V HA 0.425 4.546 4.120 0.002 0.000 0.279 193 V C 0.966 177.009 176.094 -0.085 0.000 1.314 193 V CA -0.368 61.826 62.300 -0.176 0.000 1.125 193 V CB -0.963 30.741 31.823 -0.198 0.000 0.907 193 V HN 0.147 nan 8.190 nan 0.000 0.434 194 A N 2.214 124.988 122.820 -0.078 0.000 2.363 194 A HA 0.587 4.908 4.320 0.002 0.000 0.270 194 A C 0.458 178.110 177.584 0.114 0.000 1.121 194 A CA -0.427 51.623 52.037 0.020 0.000 0.800 194 A CB 0.173 19.190 19.000 0.028 0.000 1.052 194 A HN 0.717 nan 8.150 nan 0.000 0.493 195 E N 2.325 122.592 120.200 0.113 0.000 2.227 195 E HA 0.471 4.822 4.350 0.002 0.000 0.268 195 E C -2.804 173.804 176.600 0.014 0.000 0.990 195 E CA -2.317 54.144 56.400 0.100 0.000 0.856 195 E CB 0.168 29.887 29.700 0.031 0.000 1.159 195 E HN 0.282 nan 8.360 nan 0.000 0.401 196 P HA 0.023 nan 4.420 nan 0.000 0.264 196 P C -0.533 176.665 177.300 -0.170 0.000 1.193 196 P CA 0.423 63.329 63.100 -0.323 0.000 0.763 196 P CB 0.360 31.908 31.700 -0.253 0.000 0.810 197 L N 1.498 122.616 121.223 -0.174 0.000 2.448 197 L HA 0.362 4.702 4.340 0.002 0.000 0.258 197 L C 1.195 178.030 176.870 -0.058 0.000 1.104 197 L CA -0.672 54.124 54.840 -0.074 0.000 0.800 197 L CB 0.457 42.496 42.059 -0.033 0.000 1.241 197 L HN 0.386 nan 8.230 nan 0.000 0.472 198 S N -1.113 114.575 115.700 -0.019 0.000 2.589 198 S HA -0.027 4.444 4.470 0.002 0.000 0.265 198 S C 0.849 175.441 174.600 -0.013 0.000 1.342 198 S CA -0.166 58.025 58.200 -0.016 0.000 1.005 198 S CB 0.854 64.053 63.200 -0.002 0.000 0.909 198 S HN 0.734 nan 8.310 nan 0.000 0.555 199 E N 1.171 121.362 120.200 -0.016 0.000 2.153 199 E HA -0.130 4.221 4.350 0.002 0.000 0.194 199 E C 2.116 178.715 176.600 -0.001 0.000 0.988 199 E CA 1.160 57.552 56.400 -0.014 0.000 0.811 199 E CB -0.506 29.184 29.700 -0.016 0.000 0.746 199 E HN 0.838 nan 8.360 nan 0.000 0.466 200 A N 0.464 123.285 122.820 0.001 0.000 1.929 200 A HA -0.176 4.144 4.320 0.002 0.000 0.216 200 A C 1.995 179.587 177.584 0.012 0.000 1.176 200 A CA 1.160 53.199 52.037 0.002 0.000 0.628 200 A CB -0.302 18.697 19.000 -0.002 0.000 0.816 200 A HN 0.249 nan 8.150 nan 0.000 0.444 201 Q N -0.814 119.005 119.800 0.032 0.000 2.079 201 Q HA -0.101 4.240 4.340 0.002 0.000 0.200 201 Q C 2.119 178.213 176.000 0.156 0.000 0.974 201 Q CA 1.806 57.658 55.803 0.083 0.000 0.840 201 Q CB -0.358 28.448 28.738 0.112 0.000 0.898 201 Q HN 0.641 nan 8.270 nan 0.000 0.430 202 T N 1.624 116.235 114.554 0.094 0.000 2.720 202 T HA -0.167 4.184 4.350 0.002 0.000 0.268 202 T C 1.737 176.487 174.700 0.084 0.000 1.037 202 T CA 1.139 63.289 62.100 0.082 0.000 1.144 202 T CB -0.267 68.602 68.868 0.002 0.000 0.864 202 T HN 0.140 nan 8.240 nan 0.000 0.444 203 L N 1.397 122.646 121.223 0.043 0.000 2.017 203 L HA -0.028 4.313 4.340 0.002 0.000 0.208 203 L C 2.482 179.361 176.870 0.015 0.000 1.073 203 L CA 1.995 56.850 54.840 0.026 0.000 0.745 203 L CB -0.731 41.332 42.059 0.008 0.000 0.894 203 L HN 0.301 nan 8.230 nan 0.000 0.432 204 E N -1.396 118.793 120.200 -0.018 0.000 2.049 204 E HA -0.302 4.049 4.350 0.002 0.000 0.198 204 E C 2.141 178.662 176.600 -0.133 0.000 1.007 204 E CA 1.636 57.977 56.400 -0.097 0.000 0.809 204 E CB -0.269 29.328 29.700 -0.171 0.000 0.749 204 E HN 0.666 nan 8.360 nan 0.000 0.450 205 H N 0.063 119.141 119.070 0.014 0.000 2.352 205 H HA -0.129 4.428 4.556 0.002 0.000 0.299 205 H C 2.379 177.730 175.328 0.038 0.000 1.097 205 H CA 1.678 57.741 56.048 0.025 0.000 1.311 205 H CB -0.287 29.489 29.762 0.025 0.000 1.377 205 H HN 0.224 nan 8.280 nan 0.000 0.504 206 R N 1.229 121.816 120.500 0.146 0.000 2.083 206 R HA -0.166 4.175 4.340 0.002 0.000 0.237 206 R C 2.211 178.563 176.300 0.087 0.000 1.137 206 R CA 1.658 57.820 56.100 0.103 0.000 0.951 206 R CB 0.008 30.350 30.300 0.070 0.000 0.851 206 R HN 0.428 nan 8.270 nan 0.000 0.434 207 Q N -0.894 118.940 119.800 0.057 0.000 2.135 207 Q HA -0.124 4.217 4.340 0.002 0.000 0.204 207 Q C 2.088 178.137 176.000 0.082 0.000 0.981 207 Q CA 1.537 57.370 55.803 0.050 0.000 0.856 207 Q CB -0.244 28.499 28.738 0.008 0.000 0.902 207 Q HN 0.565 nan 8.270 nan 0.000 0.425 208 G N 0.747 109.589 108.800 0.070 0.000 2.402 208 G HA2 -0.322 3.639 3.960 0.002 0.000 0.216 208 G HA3 -0.322 3.639 3.960 0.002 0.000 0.216 208 G C 1.282 176.288 174.900 0.176 0.000 1.162 208 G CA 0.804 45.968 45.100 0.106 0.000 0.777 208 G HN 0.332 nan 8.290 nan 0.000 0.539 209 Q N -0.162 119.733 119.800 0.159 0.000 2.079 209 Q HA -0.023 4.318 4.340 0.002 0.000 0.200 209 Q C 2.513 178.652 176.000 0.232 0.000 0.974 209 Q CA 0.973 56.890 55.803 0.189 0.000 0.840 209 Q CB -0.217 28.630 28.738 0.183 0.000 0.898 209 Q HN 0.541 nan 8.270 nan 0.000 0.430 210 I N 0.142 120.815 120.570 0.171 0.000 2.163 210 I HA -0.318 3.853 4.170 0.002 0.000 0.243 210 I C 2.411 178.621 176.117 0.155 0.000 1.085 210 I CA 1.645 63.029 61.300 0.140 0.000 1.347 210 I CB -0.394 37.665 38.000 0.098 0.000 1.044 210 I HN 0.390 nan 8.210 nan 0.000 0.408 211 H N 0.089 119.207 119.070 0.080 0.000 2.352 211 H HA -0.306 4.251 4.556 0.002 0.000 0.299 211 H C 2.143 177.509 175.328 0.063 0.000 1.097 211 H CA 2.170 58.249 56.048 0.051 0.000 1.311 211 H CB -0.456 29.328 29.762 0.036 0.000 1.377 211 H HN 0.414 nan 8.280 nan 0.000 0.504 212 Y N -0.024 120.240 120.300 -0.060 0.000 2.128 212 Y HA -0.315 4.235 4.550 0.000 0.000 0.284 212 Y C 2.597 178.390 175.900 -0.179 0.000 1.154 212 Y CA 1.950 59.966 58.100 -0.139 0.000 1.149 212 Y CB -0.798 37.664 38.460 0.002 0.000 0.976 212 Y HN 0.358 nan 8.280 nan 0.000 0.505 213 C N 0.422 119.830 119.300 0.180 0.000 2.446 213 C HA -0.192 4.269 4.460 0.002 0.000 0.277 213 C C 2.607 177.492 174.990 -0.174 0.000 1.275 213 C CA 1.386 60.449 59.018 0.075 0.000 1.727 213 C CB -1.162 26.727 27.740 0.247 0.000 2.010 213 C HN 0.636 nan 8.230 nan 0.000 0.486 214 Q N -0.051 119.660 119.800 -0.149 0.000 2.084 214 Q HA -0.207 4.134 4.340 0.002 0.000 0.202 214 Q C 2.459 178.260 176.000 -0.331 0.000 0.978 214 Q CA 1.313 57.002 55.803 -0.189 0.000 0.844 214 Q CB -0.166 28.500 28.738 -0.120 0.000 0.898 214 Q HN 0.677 nan 8.270 nan 0.000 0.426 215 Q N 0.131 119.659 119.800 -0.454 0.000 2.083 215 Q HA -0.120 4.221 4.340 0.002 0.000 0.198 215 Q C 2.069 177.643 176.000 -0.709 0.000 0.969 215 Q CA 0.950 56.476 55.803 -0.461 0.000 0.838 215 Q CB -0.082 28.395 28.738 -0.435 0.000 0.900 215 Q HN 0.440 nan 8.270 nan 0.000 0.436 216 Q N 0.714 119.961 119.800 -0.921 0.000 2.234 216 Q HA -0.161 4.180 4.340 0.002 0.000 0.206 216 Q C 1.837 177.114 176.000 -1.205 0.000 0.980 216 Q CA 1.093 56.062 55.803 -1.391 0.000 0.869 216 Q CB -0.075 27.396 28.738 -2.111 0.000 0.912 216 Q HN 0.541 nan 8.270 nan 0.000 0.436 217 Q N 0.159 119.507 119.800 -0.754 0.000 2.364 217 Q HA -0.078 4.263 4.340 0.002 0.000 0.207 217 Q C 1.245 176.986 176.000 -0.431 0.000 0.970 217 Q CA 0.626 56.195 55.803 -0.389 0.000 0.888 217 Q CB 0.073 28.699 28.738 -0.187 0.000 0.951 217 Q HN 0.250 nan 8.270 nan 0.000 0.469 218 K N 0.755 120.767 120.400 -0.648 0.000 2.525 218 K HA -0.007 4.314 4.320 0.002 0.000 0.192 218 K C 0.120 176.295 176.600 -0.708 0.000 1.029 218 K CA -0.039 55.909 56.287 -0.565 0.000 1.029 218 K CB -0.127 32.094 32.500 -0.464 0.000 0.814 218 K HN 0.153 nan 8.250 nan 0.000 0.503 219 N N 1.763 119.928 118.700 -0.893 0.000 2.448 219 N HA -0.035 4.706 4.740 0.002 0.000 0.250 219 N C -0.188 175.231 175.510 -0.153 0.000 1.136 219 N CA -0.299 52.411 53.050 -0.566 0.000 0.953 219 N CB 0.563 38.701 38.487 -0.582 0.000 1.251 219 N HN -0.029 nan 8.380 nan 0.000 0.502 220 D N 2.431 122.809 120.400 -0.036 0.000 2.348 220 D HA -0.086 4.555 4.640 0.002 0.000 0.216 220 D C 1.302 177.635 176.300 0.055 0.000 0.970 220 D CA 0.808 54.818 54.000 0.016 0.000 0.889 220 D CB 0.379 41.203 40.800 0.040 0.000 0.912 220 D HN 0.498 nan 8.370 nan 0.000 0.524 221 K N -0.107 120.345 120.400 0.086 0.000 2.062 221 K HA 0.013 4.334 4.320 0.002 0.000 0.205 221 K C 2.051 178.702 176.600 0.084 0.000 1.051 221 K CA 0.767 57.110 56.287 0.094 0.000 0.941 221 K CB -0.853 31.721 32.500 0.123 0.000 0.719 221 K HN 0.090 nan 8.250 nan 0.000 0.440 222 T N 1.462 116.069 114.554 0.088 0.000 2.708 222 T HA -0.137 4.214 4.350 0.002 0.000 0.266 222 T C 2.015 176.776 174.700 0.103 0.000 1.037 222 T CA 1.390 63.552 62.100 0.103 0.000 1.146 222 T CB -0.095 68.851 68.868 0.130 0.000 0.865 222 T HN 0.270 nan 8.240 nan 0.000 0.435 223 R N 0.797 121.344 120.500 0.080 0.000 2.096 223 R HA -0.043 4.298 4.340 0.002 0.000 0.235 223 R C 2.605 178.959 176.300 0.090 0.000 1.127 223 R CA 1.365 57.518 56.100 0.090 0.000 0.968 223 R CB -0.129 30.202 30.300 0.052 0.000 0.861 223 R HN 0.252 nan 8.270 nan 0.000 0.440 224 R N -0.013 120.528 120.500 0.068 0.000 2.075 224 R HA -0.086 4.255 4.340 0.002 0.000 0.232 224 R C 2.019 178.351 176.300 0.054 0.000 1.126 224 R CA 1.492 57.625 56.100 0.056 0.000 0.963 224 R CB -0.130 30.197 30.300 0.045 0.000 0.858 224 R HN 0.133 nan 8.270 nan 0.000 0.435 225 V N 1.540 121.489 119.914 0.058 0.000 2.332 225 V HA -0.268 3.853 4.120 0.002 0.000 0.248 225 V C 2.344 178.472 176.094 0.058 0.000 1.055 225 V CA 1.772 64.098 62.300 0.045 0.000 1.038 225 V CB -0.366 31.487 31.823 0.050 0.000 0.651 225 V HN 0.347 nan 8.190 nan 0.000 0.450 226 L N -0.575 120.715 121.223 0.112 0.000 2.056 226 L HA -0.160 4.181 4.340 0.002 0.000 0.207 226 L C 2.534 179.504 176.870 0.166 0.000 1.078 226 L CA 1.603 56.552 54.840 0.181 0.000 0.749 226 L CB -0.709 41.525 42.059 0.291 0.000 0.901 226 L HN 0.362 nan 8.230 nan 0.000 0.433 227 E N 0.463 120.743 120.200 0.134 0.000 2.110 227 E HA -0.219 4.132 4.350 0.002 0.000 0.193 227 E C 2.142 178.759 176.600 0.029 0.000 0.988 227 E CA 1.043 57.505 56.400 0.104 0.000 0.804 227 E CB 0.015 29.765 29.700 0.085 0.000 0.745 227 E HN 0.411 nan 8.360 nan 0.000 0.458 228 K N 0.080 120.479 120.400 -0.002 0.000 2.211 228 K HA -0.071 4.250 4.320 0.002 0.000 0.203 228 K C 1.872 178.394 176.600 -0.131 0.000 1.050 228 K CA 1.025 57.282 56.287 -0.050 0.000 0.945 228 K CB 0.094 32.569 32.500 -0.042 0.000 0.732 228 K HN 0.038 nan 8.250 nan 0.000 0.451 229 A N -0.714 121.991 122.820 -0.192 0.000 2.014 229 A HA 0.137 4.458 4.320 0.002 0.000 0.210 229 A C 1.339 178.488 177.584 -0.726 0.000 1.188 229 A CA 0.544 52.301 52.037 -0.466 0.000 0.731 229 A CB 0.135 18.799 19.000 -0.560 0.000 0.858 229 A HN 0.204 nan 8.150 nan 0.000 0.464 230 F N -1.380 118.336 119.950 -0.389 0.000 2.831 230 F HA 0.444 4.972 4.527 0.001 0.000 0.334 230 F C 1.193 176.883 175.800 -0.183 0.000 1.071 230 F CA 0.541 58.230 58.000 -0.518 0.000 1.172 230 F CB 0.920 39.147 39.000 -1.289 0.000 1.054 230 F HN 0.419 nan 8.300 nan 0.000 0.572 231 G N 1.151 110.009 108.800 0.097 0.000 2.707 231 G HA2 -0.235 3.726 3.960 0.002 0.000 0.686 231 G HA3 -0.235 3.726 3.960 0.002 0.000 0.686 231 G C 0.320 175.337 174.900 0.195 0.000 1.315 231 G CA -0.052 45.122 45.100 0.125 0.000 0.832 231 G HN 0.261 nan 8.290 nan 0.000 0.573 232 E N 0.071 120.355 120.200 0.139 0.000 2.058 232 E HA -0.071 4.280 4.350 0.002 0.000 0.194 232 E C 2.843 179.534 176.600 0.152 0.000 0.997 232 E CA 2.212 58.690 56.400 0.130 0.000 0.801 232 E CB -0.272 29.478 29.700 0.083 0.000 0.746 232 E HN 1.132 nan 8.360 nan 0.000 0.450 233 A N 0.539 123.450 122.820 0.151 0.000 1.877 233 A HA -0.203 4.118 4.320 0.002 0.000 0.216 233 A C 1.932 179.622 177.584 0.176 0.000 1.186 233 A CA 1.454 53.572 52.037 0.134 0.000 0.620 233 A CB -1.306 17.762 19.000 0.114 0.000 0.822 233 A HN 0.694 nan 8.150 nan 0.000 0.443 234 W N 0.475 121.801 121.300 0.043 0.000 2.338 234 W HA -0.154 4.506 4.660 0.001 0.000 0.304 234 W C 2.460 178.986 176.519 0.012 0.000 1.212 234 W CA 2.313 59.667 57.345 0.015 0.000 1.264 234 W CB -0.014 29.466 29.460 0.034 0.000 1.142 234 W HN 0.365 nan 8.180 nan 0.000 0.512 235 A N -0.127 122.985 122.820 0.487 0.000 1.930 235 A HA -0.220 4.101 4.320 0.002 0.000 0.217 235 A C 1.748 179.424 177.584 0.153 0.000 1.175 235 A CA 1.983 54.244 52.037 0.374 0.000 0.627 235 A CB -0.943 18.244 19.000 0.312 0.000 0.815 235 A HN 0.386 nan 8.150 nan 0.000 0.443 236 E N 0.429 120.689 120.200 0.101 0.000 2.077 236 E HA -0.213 4.138 4.350 0.002 0.000 0.193 236 E C 2.136 178.717 176.600 -0.032 0.000 0.989 236 E CA 1.737 58.158 56.400 0.035 0.000 0.800 236 E CB -0.314 29.405 29.700 0.031 0.000 0.746 236 E HN 0.575 nan 8.360 nan 0.000 0.452 237 R N -1.341 119.106 120.500 -0.088 0.000 2.081 237 R HA -0.184 4.157 4.340 0.002 0.000 0.235 237 R C 2.263 178.405 176.300 -0.263 0.000 1.131 237 R CA 1.505 57.496 56.100 -0.182 0.000 0.960 237 R CB -0.562 29.596 30.300 -0.237 0.000 0.856 237 R HN 0.323 nan 8.270 nan 0.000 0.436 238 Y N 0.694 120.695 120.300 -0.498 0.000 2.163 238 Y HA -0.157 4.394 4.550 0.001 0.000 0.288 238 Y C 2.179 177.925 175.900 -0.258 0.000 1.136 238 Y CA 2.075 59.848 58.100 -0.544 0.000 1.147 238 Y CB -0.030 37.935 38.460 -0.824 0.000 0.987 238 Y HN 0.033 nan 8.280 nan 0.000 0.509 239 M N -1.066 118.527 119.600 -0.011 0.000 2.175 239 M HA -0.157 4.323 4.480 0.002 0.000 0.264 239 M C 2.243 178.551 176.300 0.012 0.000 1.063 239 M CA 1.910 57.239 55.300 0.048 0.000 1.119 239 M CB -0.306 32.379 32.600 0.140 0.000 1.377 239 M HN 0.385 nan 8.290 nan 0.000 0.415 240 S N -1.069 114.605 115.700 -0.044 0.000 2.486 240 S HA 0.037 4.508 4.470 0.002 0.000 0.220 240 S C 1.718 176.257 174.600 -0.102 0.000 1.011 240 S CA 0.190 58.367 58.200 -0.038 0.000 0.921 240 S CB 0.111 63.288 63.200 -0.039 0.000 0.785 240 S HN 0.391 nan 8.310 nan 0.000 0.517 241 Q N 0.290 119.979 119.800 -0.186 0.000 2.431 241 Q HA 0.362 4.703 4.340 0.002 0.000 0.244 241 Q C 2.106 177.926 176.000 -0.300 0.000 0.880 241 Q CA 0.640 56.314 55.803 -0.215 0.000 0.954 241 Q CB 0.099 28.711 28.738 -0.210 0.000 1.105 241 Q HN 0.504 nan 8.270 nan 0.000 0.558 242 V N 0.555 120.200 119.914 -0.448 0.000 2.521 242 V HA 0.007 4.128 4.120 0.002 0.000 0.239 242 V C 2.216 178.010 176.094 -0.500 0.000 1.053 242 V CA 0.782 62.728 62.300 -0.588 0.000 1.073 242 V CB -0.284 30.904 31.823 -1.058 0.000 0.746 242 V HN 0.095 nan 8.190 nan 0.000 0.476 243 L N -1.240 119.654 121.223 -0.548 0.000 2.071 243 L HA 0.123 4.464 4.340 0.002 0.000 0.201 243 L C 0.794 177.279 176.870 -0.642 0.000 1.076 243 L CA 1.635 56.082 54.840 -0.655 0.000 0.755 243 L CB -0.083 41.363 42.059 -1.023 0.000 0.915 243 L HN 0.272 nan 8.230 nan 0.000 0.445 244 F N 0.534 120.487 119.950 0.005 0.000 2.542 244 F HA 0.161 4.689 4.527 0.003 0.000 0.323 244 F C -0.198 175.549 175.800 -0.087 0.000 1.411 244 F CA -1.458 56.573 58.000 0.050 0.000 1.124 244 F CB 0.290 39.320 39.000 0.050 0.000 1.331 244 F HN 0.054 nan 8.300 nan 0.000 0.560 245 D N 0.737 121.064 120.400 -0.121 0.000 2.390 245 D HA 0.091 4.732 4.640 0.002 0.000 0.249 245 D C -0.028 176.215 176.300 -0.095 0.000 1.144 245 D CA -0.055 53.861 54.000 -0.139 0.000 0.880 245 D CB 2.265 42.935 40.800 -0.217 0.000 1.182 245 D HN 0.035 nan 8.370 nan 0.000 0.451 246 V N 4.077 123.966 119.914 -0.042 0.000 2.385 246 V HA 0.140 4.261 4.120 0.002 0.000 0.269 246 V C 0.917 176.995 176.094 -0.026 0.000 1.043 246 V CA -0.736 61.557 62.300 -0.011 0.000 0.906 246 V CB 0.439 32.264 31.823 0.004 0.000 0.995 246 V HN 0.512 nan 8.190 nan 0.000 0.467 247 I N 0.000 120.559 120.570 -0.018 0.000 2.984 247 I HA 0.000 4.171 4.170 0.002 0.000 0.288 247 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 247 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 247 I HN 0.000 nan 8.210 nan 0.000 0.494