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 2zb1_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVXXG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLXX HTDDEMTGYV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPP 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.629 176.600 0.049 0.000 1.382 4 E CA 0.000 56.420 56.400 0.033 0.000 0.976 4 E CB 0.000 29.712 29.700 0.019 0.000 0.812 5 R N 3.809 124.351 120.500 0.071 0.000 2.340 5 R HA 0.360 4.699 4.340 -0.002 0.000 0.300 5 R C -1.913 174.438 176.300 0.085 0.000 1.069 5 R CA -1.084 55.086 56.100 0.115 0.000 0.984 5 R CB 0.541 30.935 30.300 0.157 0.000 1.003 5 R HN 0.317 nan 8.270 nan 0.000 0.459 6 P HA 0.121 nan 4.420 nan 0.000 0.276 6 P C -0.823 176.469 177.300 -0.013 0.000 1.252 6 P CA -0.378 62.676 63.100 -0.077 0.000 0.802 6 P CB 0.723 32.258 31.700 -0.274 0.000 1.035 7 T N 1.501 116.031 114.554 -0.040 0.000 2.851 7 T HA 0.325 4.674 4.350 -0.002 0.000 0.298 7 T C -0.086 174.610 174.700 -0.006 0.000 0.977 7 T CA 0.348 62.488 62.100 0.066 0.000 1.126 7 T CB -0.314 68.580 68.868 0.043 0.000 0.916 7 T HN 0.110 nan 8.240 nan 0.000 0.529 8 F N 2.804 122.771 119.950 0.028 0.000 2.425 8 F HA 0.563 5.089 4.527 -0.001 0.000 0.331 8 F C 0.101 175.984 175.800 0.138 0.000 1.085 8 F CA -1.145 56.872 58.000 0.028 0.000 1.028 8 F CB 0.975 39.954 39.000 -0.035 0.000 1.177 8 F HN 0.565 nan 8.300 nan 0.000 0.487 9 Y N 0.224 120.608 120.300 0.139 0.000 2.602 9 Y HA 0.842 5.391 4.550 -0.002 0.000 0.342 9 Y C -1.070 174.918 175.900 0.146 0.000 1.029 9 Y CA -1.984 56.185 58.100 0.114 0.000 1.080 9 Y CB 1.302 39.800 38.460 0.064 0.000 1.284 9 Y HN 0.601 nan 8.280 nan 0.000 0.485 10 R N 1.836 122.396 120.500 0.100 0.000 2.803 10 R HA 0.688 5.027 4.340 -0.002 0.000 0.276 10 R C -1.554 174.798 176.300 0.088 0.000 0.978 10 R CA -0.930 55.190 56.100 0.034 0.000 0.939 10 R CB 2.481 32.838 30.300 0.095 0.000 1.179 10 R HN 1.003 nan 8.270 nan 0.000 0.472 11 Q N 0.186 120.039 119.800 0.089 0.000 2.482 11 Q HA 0.332 4.671 4.340 -0.002 0.000 0.286 11 Q C -1.486 174.601 176.000 0.145 0.000 1.007 11 Q CA -1.028 54.844 55.803 0.115 0.000 0.801 11 Q CB 2.291 31.091 28.738 0.103 0.000 1.455 11 Q HN 0.694 nan 8.270 nan 0.000 0.398 12 E N 1.815 122.085 120.200 0.117 0.000 2.146 12 E HA 0.388 4.737 4.350 -0.002 0.000 0.282 12 E C -1.311 175.340 176.600 0.085 0.000 0.989 12 E CA -0.524 55.953 56.400 0.129 0.000 0.799 12 E CB 0.903 30.662 29.700 0.097 0.000 1.088 12 E HN 0.535 nan 8.360 nan 0.000 0.397 13 L N 5.270 126.557 121.223 0.106 0.000 2.384 13 L HA 0.302 4.641 4.340 -0.002 0.000 0.261 13 L C -0.733 176.175 176.870 0.065 0.000 1.024 13 L CA -0.700 54.125 54.840 -0.026 0.000 0.899 13 L CB 0.816 42.663 42.059 -0.352 0.000 1.243 13 L HN 0.599 nan 8.230 nan 0.000 0.449 14 N N 4.209 122.938 118.700 0.050 0.000 2.501 14 N HA -0.211 4.528 4.740 -0.002 0.000 0.291 14 N C 0.503 176.067 175.510 0.090 0.000 1.304 14 N CA 0.939 54.025 53.050 0.060 0.000 0.686 14 N CB -0.389 38.126 38.487 0.046 0.000 0.924 14 N HN 0.740 nan 8.380 nan 0.000 0.533 15 K N -3.466 116.980 120.400 0.076 0.000 3.596 15 K HA -0.288 4.031 4.320 -0.002 0.000 0.295 15 K C 0.346 176.997 176.600 0.083 0.000 1.230 15 K CA 2.107 58.435 56.287 0.068 0.000 1.029 15 K CB -1.313 31.216 32.500 0.048 0.000 1.303 15 K HN 0.827 nan 8.250 nan 0.000 0.442 16 T N -1.515 113.122 114.554 0.139 0.000 2.893 16 T HA 0.648 4.997 4.350 -0.002 0.000 0.291 16 T C -0.116 174.732 174.700 0.247 0.000 1.028 16 T CA -1.155 61.031 62.100 0.143 0.000 0.995 16 T CB 1.812 70.730 68.868 0.082 0.000 1.051 16 T HN 0.051 nan 8.240 nan 0.000 0.470 17 I N 2.430 123.103 120.570 0.170 0.000 2.379 17 I HA 0.214 4.383 4.170 -0.002 0.000 0.290 17 I C -0.643 175.633 176.117 0.265 0.000 1.063 17 I CA -0.646 60.779 61.300 0.210 0.000 1.351 17 I CB -0.140 37.933 38.000 0.122 0.000 1.410 17 I HN 0.720 nan 8.210 nan 0.000 0.505 18 W N 5.496 126.860 121.300 0.106 0.000 2.338 18 W HA 0.367 5.026 4.660 -0.001 0.000 0.307 18 W C 0.636 177.189 176.519 0.056 0.000 1.167 18 W CA -0.479 56.971 57.345 0.176 0.000 1.208 18 W CB 0.598 30.143 29.460 0.142 0.000 1.228 18 W HN 0.439 nan 8.180 nan 0.000 0.499 19 E N 3.402 123.730 120.200 0.213 0.000 2.149 19 E HA 0.405 4.754 4.350 -0.002 0.000 0.255 19 E C -1.013 175.600 176.600 0.023 0.000 0.888 19 E CA -0.436 56.013 56.400 0.082 0.000 0.742 19 E CB 0.839 30.602 29.700 0.105 0.000 1.164 19 E HN 0.357 nan 8.360 nan 0.000 0.422 20 V N 1.417 121.272 119.914 -0.099 0.000 2.960 20 V HA 0.740 4.859 4.120 -0.002 0.000 0.315 20 V C -2.770 173.040 176.094 -0.473 0.000 1.087 20 V CA -2.871 59.255 62.300 -0.290 0.000 0.982 20 V CB 1.626 33.410 31.823 -0.064 0.000 1.039 20 V HN 0.425 nan 8.190 nan 0.000 0.437 21 P HA 0.248 nan 4.420 nan 0.000 0.269 21 P C 0.459 177.644 177.300 -0.192 0.000 1.215 21 P CA 0.068 62.685 63.100 -0.805 0.000 0.780 21 P CB 0.458 31.593 31.700 -0.943 0.000 0.898 22 E N 1.797 121.934 120.200 -0.105 0.000 2.209 22 E HA -0.263 4.086 4.350 -0.002 0.000 0.196 22 E C 1.881 178.406 176.600 -0.125 0.000 0.993 22 E CA 0.907 57.286 56.400 -0.035 0.000 0.819 22 E CB -0.199 29.427 29.700 -0.122 0.000 0.745 22 E HN 0.492 nan 8.360 nan 0.000 0.477 23 R N 0.575 120.901 120.500 -0.291 0.000 2.127 23 R HA -0.159 4.180 4.340 -0.002 0.000 0.238 23 R C 0.197 176.251 176.300 -0.411 0.000 1.134 23 R CA 1.049 56.900 56.100 -0.416 0.000 0.975 23 R CB -0.679 29.255 30.300 -0.611 0.000 0.865 23 R HN 0.098 nan 8.270 nan 0.000 0.447 24 Y N 2.175 122.469 120.300 -0.010 0.000 2.404 24 Y HA 0.289 4.837 4.550 -0.002 0.000 0.344 24 Y C 0.405 176.414 175.900 0.183 0.000 0.995 24 Y CA -0.520 57.618 58.100 0.064 0.000 1.201 24 Y CB 0.715 39.215 38.460 0.067 0.000 1.151 24 Y HN 0.036 nan 8.280 nan 0.000 0.517 25 Q N 1.121 121.100 119.800 0.298 0.000 2.445 25 Q HA 0.326 4.665 4.340 -0.002 0.000 0.281 25 Q C -0.162 175.983 176.000 0.242 0.000 1.101 25 Q CA -1.192 54.765 55.803 0.257 0.000 0.833 25 Q CB 1.659 30.503 28.738 0.177 0.000 1.416 25 Q HN 0.786 nan 8.270 nan 0.000 0.451 26 N N -0.240 118.565 118.700 0.175 0.000 2.727 26 N HA -0.227 4.512 4.740 -0.002 0.000 0.249 26 N C -0.858 174.706 175.510 0.091 0.000 1.048 26 N CA -0.099 53.021 53.050 0.117 0.000 0.714 26 N CB -1.184 37.364 38.487 0.101 0.000 0.959 26 N HN 0.251 nan 8.380 nan 0.000 0.544 27 L N 0.318 121.587 121.223 0.077 0.000 2.456 27 L HA 0.351 4.690 4.340 -0.002 0.000 0.272 27 L C 0.716 177.539 176.870 -0.079 0.000 1.189 27 L CA 1.024 55.849 54.840 -0.025 0.000 0.846 27 L CB 1.350 43.348 42.059 -0.101 0.000 1.111 27 L HN 0.230 nan 8.230 nan 0.000 0.475 28 S N 3.219 118.845 115.700 -0.122 0.000 2.562 28 S HA 0.608 5.077 4.470 -0.002 0.000 0.274 28 S C -2.803 171.715 174.600 -0.136 0.000 1.160 28 S CA -1.131 57.005 58.200 -0.107 0.000 0.933 28 S CB 1.562 64.737 63.200 -0.043 0.000 1.100 28 S HN 0.240 nan 8.310 nan 0.000 0.468 29 P HA 0.295 nan 4.420 nan 0.000 0.272 29 P C -0.481 176.798 177.300 -0.034 0.000 1.223 29 P CA -0.378 62.657 63.100 -0.107 0.000 0.784 29 P CB 0.515 32.170 31.700 -0.076 0.000 0.923 34 A N -0.602 122.167 122.820 -0.085 0.000 1.877 34 A HA 0.109 4.428 4.320 -0.002 0.000 0.216 34 A C 1.945 179.355 177.584 -0.290 0.000 1.186 34 A CA 2.157 54.042 52.037 -0.253 0.000 0.620 34 A CB -0.773 17.955 19.000 -0.454 0.000 0.822 34 A HN 0.656 nan 8.150 nan 0.000 0.443 35 Y N -0.400 119.901 120.300 0.001 0.000 2.502 35 Y HA 0.375 4.924 4.550 -0.002 0.000 0.295 35 Y C 1.632 177.528 175.900 -0.006 0.000 1.193 35 Y CA 0.293 58.392 58.100 -0.002 0.000 1.295 35 Y CB -0.332 38.130 38.460 0.003 0.000 1.059 35 Y HN 0.591 nan 8.280 nan 0.000 0.514 36 G N -0.651 108.200 108.800 0.085 0.000 2.301 36 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.194 36 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.194 36 G C -0.824 174.122 174.900 0.077 0.000 1.266 36 G CA -0.399 44.730 45.100 0.049 0.000 1.210 36 G HN 0.014 nan 8.290 nan 0.000 0.524 37 S N 0.252 116.001 115.700 0.082 0.000 2.512 37 S HA 0.627 5.096 4.470 -0.002 0.000 0.291 37 S C -0.371 174.427 174.600 0.331 0.000 1.151 37 S CA -0.228 58.081 58.200 0.182 0.000 1.120 37 S CB 0.109 63.384 63.200 0.125 0.000 1.029 37 S HN 1.208 nan 8.310 nan 0.000 0.485 38 V N 4.118 124.201 119.914 0.283 0.000 2.656 38 V HA 0.563 4.682 4.120 -0.002 0.000 0.307 38 V C -0.241 175.897 176.094 0.073 0.000 1.051 38 V CA -0.848 61.600 62.300 0.247 0.000 0.893 38 V CB 1.697 33.615 31.823 0.159 0.000 0.999 38 V HN 0.798 nan 8.190 nan 0.000 0.426 39 C N 2.950 122.234 119.300 -0.027 0.000 2.561 39 C HA 0.868 5.327 4.460 -0.002 0.000 0.319 39 C C 0.761 175.709 174.990 -0.071 0.000 1.198 39 C CA -0.733 58.163 59.018 -0.203 0.000 1.665 39 C CB 1.377 28.775 27.740 -0.570 0.000 2.258 39 C HN 1.047 nan 8.230 nan 0.000 0.493 40 A N 1.922 124.711 122.820 -0.053 0.000 2.322 40 A HA 0.830 5.149 4.320 -0.002 0.000 0.269 40 A C -0.063 177.532 177.584 0.019 0.000 1.094 40 A CA 0.106 52.144 52.037 0.001 0.000 0.807 40 A CB 0.345 19.355 19.000 0.016 0.000 1.047 40 A HN 1.631 nan 8.150 nan 0.000 0.487 41 A N 0.540 123.407 122.820 0.078 0.000 2.604 41 A HA 0.596 4.915 4.320 -0.002 0.000 0.295 41 A C -1.264 176.459 177.584 0.232 0.000 1.067 41 A CA -0.475 51.651 52.037 0.148 0.000 0.683 41 A CB 0.754 19.842 19.000 0.147 0.000 1.281 41 A HN 1.401 nan 8.150 nan 0.000 0.407 42 F N 2.019 122.043 119.950 0.123 0.000 2.391 42 F HA 0.483 5.009 4.527 -0.002 0.000 0.359 42 F C 0.042 175.930 175.800 0.145 0.000 1.122 42 F CA -0.610 57.456 58.000 0.109 0.000 1.120 42 F CB 0.913 39.950 39.000 0.062 0.000 1.142 42 F HN 0.569 nan 8.300 nan 0.000 0.483 43 D N 4.272 124.392 120.400 -0.467 0.000 2.393 43 D HA 0.054 4.693 4.640 -0.002 0.000 0.232 43 D C 1.317 177.183 176.300 -0.724 0.000 1.192 43 D CA 0.140 53.903 54.000 -0.394 0.000 0.882 43 D CB 1.013 41.749 40.800 -0.105 0.000 1.038 43 D HN 0.670 nan 8.370 nan 0.000 0.499 44 T N 1.206 115.475 114.554 -0.475 0.000 2.962 44 T HA -0.127 4.222 4.350 -0.002 0.000 0.270 44 T C 1.533 176.111 174.700 -0.204 0.000 1.088 44 T CA 0.913 62.857 62.100 -0.259 0.000 1.127 44 T CB -0.019 68.824 68.868 -0.043 0.000 0.883 44 T HN 0.300 nan 8.240 nan 0.000 0.493 45 K N 0.878 121.129 120.400 -0.249 0.000 2.116 45 K HA 0.009 4.328 4.320 -0.002 0.000 0.203 45 K C 2.621 179.142 176.600 -0.131 0.000 1.052 45 K CA 1.612 57.798 56.287 -0.168 0.000 0.952 45 K CB -0.041 32.355 32.500 -0.173 0.000 0.729 45 K HN 0.619 nan 8.250 nan 0.000 0.446 46 T N -3.707 110.749 114.554 -0.162 0.000 3.037 46 T HA 0.171 4.520 4.350 -0.002 0.000 0.251 46 T C 1.329 175.967 174.700 -0.103 0.000 1.079 46 T CA 0.432 62.471 62.100 -0.102 0.000 1.067 46 T CB 0.641 69.466 68.868 -0.072 0.000 0.948 46 T HN 0.274 nan 8.240 nan 0.000 0.496 47 G N 1.416 110.084 108.800 -0.219 0.000 2.143 47 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.248 47 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.248 47 G C -0.150 174.685 174.900 -0.108 0.000 0.991 47 G CA 0.301 45.315 45.100 -0.145 0.000 0.689 47 G HN 0.641 nan 8.290 nan 0.000 0.522 48 L N -0.349 120.742 121.223 -0.220 0.000 2.334 48 L HA 0.580 4.919 4.340 -0.002 0.000 0.275 48 L C 1.141 177.981 176.870 -0.051 0.000 1.036 48 L CA -1.079 53.735 54.840 -0.042 0.000 0.807 48 L CB 1.234 43.295 42.059 0.004 0.000 1.231 48 L HN 0.053 nan 8.230 nan 0.000 0.438 49 R N 1.666 122.240 120.500 0.124 0.000 2.298 49 R HA 0.411 4.750 4.340 -0.002 0.000 0.310 49 R C -0.710 175.650 176.300 0.099 0.000 1.068 49 R CA -0.298 55.898 56.100 0.160 0.000 0.957 49 R CB 1.021 31.429 30.300 0.180 0.000 1.003 49 R HN 0.487 nan 8.270 nan 0.000 0.454 50 V N -0.374 119.588 119.914 0.080 0.000 2.960 50 V HA 0.877 4.996 4.120 -0.002 0.000 0.315 50 V C -0.422 175.687 176.094 0.024 0.000 1.087 50 V CA -1.254 61.070 62.300 0.039 0.000 0.982 50 V CB 1.997 33.839 31.823 0.032 0.000 1.039 50 V HN 0.755 nan 8.190 nan 0.000 0.437 51 A N 2.185 125.002 122.820 -0.004 0.000 2.288 51 A HA 0.813 5.132 4.320 -0.002 0.000 0.320 51 A C -0.552 177.028 177.584 -0.008 0.000 1.217 51 A CA -0.606 51.428 52.037 -0.006 0.000 0.840 51 A CB 1.113 20.099 19.000 -0.025 0.000 1.179 51 A HN 1.329 nan 8.150 nan 0.000 0.504 52 V N 3.337 123.281 119.914 0.049 0.000 2.357 52 V HA 0.392 4.511 4.120 -0.002 0.000 0.284 52 V C 0.170 176.448 176.094 0.307 0.000 1.018 52 V CA -0.662 61.719 62.300 0.135 0.000 0.841 52 V CB 1.251 33.219 31.823 0.242 0.000 0.991 52 V HN 0.867 nan 8.190 nan 0.000 0.437 53 K N 4.705 125.183 120.400 0.129 0.000 2.265 53 K HA 0.427 4.746 4.320 -0.002 0.000 0.267 53 K C -0.418 176.060 176.600 -0.203 0.000 0.994 53 K CA -0.672 55.659 56.287 0.074 0.000 0.860 53 K CB 1.256 33.752 32.500 -0.007 0.000 1.099 53 K HN 0.703 nan 8.250 nan 0.000 0.448 54 K N 6.429 126.541 120.400 -0.481 0.000 2.248 54 K HA 0.222 4.541 4.320 -0.002 0.000 0.281 54 K C -0.355 175.855 176.600 -0.649 0.000 1.054 54 K CA -0.540 55.114 56.287 -1.055 0.000 0.903 54 K CB 0.657 32.075 32.500 -1.803 0.000 1.077 54 K HN 0.586 nan 8.250 nan 0.000 0.474 55 L N 2.518 123.381 121.223 -0.599 0.000 2.461 55 L HA 0.046 4.385 4.340 -0.002 0.000 0.272 55 L C 0.553 177.187 176.870 -0.394 0.000 1.197 55 L CA -0.110 54.483 54.840 -0.412 0.000 0.836 55 L CB 1.246 43.080 42.059 -0.376 0.000 1.105 55 L HN 0.647 nan 8.230 nan 0.000 0.477 56 S N 3.500 119.039 115.700 -0.269 0.000 2.464 56 S HA 0.289 4.758 4.470 -0.002 0.000 0.313 56 S C -0.131 174.354 174.600 -0.191 0.000 1.078 56 S CA -0.559 57.516 58.200 -0.209 0.000 1.096 56 S CB -0.354 62.773 63.200 -0.122 0.000 1.032 56 S HN 0.610 nan 8.310 nan 0.000 0.498 57 R N 2.562 122.908 120.500 -0.256 0.000 3.152 57 R HA -0.102 4.236 4.340 -0.002 0.000 0.252 57 R C -2.250 173.859 176.300 -0.319 0.000 0.930 57 R CA 0.504 56.443 56.100 -0.267 0.000 0.642 57 R CB -1.546 28.610 30.300 -0.239 0.000 1.205 57 R HN 0.497 nan 8.270 nan 0.000 0.452 58 P HA -0.133 nan 4.420 nan 0.000 0.221 58 P C 0.347 177.211 177.300 -0.727 0.000 1.150 58 P CA 1.365 63.997 63.100 -0.780 0.000 0.800 58 P CB 0.125 30.989 31.700 -1.394 0.000 0.787 59 F N -0.710 119.181 119.950 -0.098 0.000 2.850 59 F HA 0.377 4.903 4.527 -0.002 0.000 0.329 59 F C 1.883 177.639 175.800 -0.074 0.000 1.182 59 F CA -0.465 57.501 58.000 -0.057 0.000 1.270 59 F CB -0.486 38.467 39.000 -0.079 0.000 0.979 59 F HN -0.206 nan 8.300 nan 0.000 0.506 60 Q N 0.498 120.264 119.800 -0.057 0.000 2.389 60 Q HA 0.071 4.410 4.340 -0.002 0.000 0.204 60 Q C 0.576 176.529 176.000 -0.079 0.000 0.944 60 Q CA 0.734 56.464 55.803 -0.122 0.000 0.908 60 Q CB 0.379 28.963 28.738 -0.257 0.000 1.002 60 Q HN 0.460 nan 8.270 nan 0.000 0.493 61 S N -2.144 113.555 115.700 -0.001 0.000 2.596 61 S HA 0.352 4.820 4.470 -0.002 0.000 0.270 61 S C 0.575 175.264 174.600 0.149 0.000 1.155 61 S CA -0.813 57.431 58.200 0.075 0.000 0.827 61 S CB 0.537 63.789 63.200 0.087 0.000 1.130 61 S HN 0.062 nan 8.310 nan 0.000 0.467 62 I N 1.035 121.691 120.570 0.144 0.000 2.118 62 I HA -0.207 3.962 4.170 -0.002 0.000 0.241 62 I C 2.225 178.390 176.117 0.079 0.000 1.070 62 I CA 1.705 63.113 61.300 0.180 0.000 1.327 62 I CB -0.490 37.627 38.000 0.196 0.000 1.034 62 I HN 0.649 nan 8.210 nan 0.000 0.405 63 I N -0.198 120.407 120.570 0.058 0.000 2.194 63 I HA -0.388 3.781 4.170 -0.002 0.000 0.246 63 I C 2.622 178.697 176.117 -0.071 0.000 1.093 63 I CA 1.560 62.845 61.300 -0.025 0.000 1.355 63 I CB -0.670 37.326 38.000 -0.007 0.000 1.046 63 I HN 0.328 nan 8.210 nan 0.000 0.413 64 H N 0.233 119.266 119.070 -0.063 0.000 2.299 64 H HA -0.107 4.448 4.556 -0.001 0.000 0.302 64 H C 2.377 177.658 175.328 -0.079 0.000 1.078 64 H CA 1.585 57.582 56.048 -0.086 0.000 1.323 64 H CB -0.073 29.638 29.762 -0.085 0.000 1.381 64 H HN 0.387 nan 8.280 nan 0.000 0.498 65 A N 1.292 124.203 122.820 0.151 0.000 1.908 65 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 65 A C 2.357 179.929 177.584 -0.020 0.000 1.181 65 A CA 1.826 54.020 52.037 0.261 0.000 0.627 65 A CB -0.431 18.831 19.000 0.437 0.000 0.818 65 A HN 0.318 nan 8.150 nan 0.000 0.445 66 K N -0.696 119.449 120.400 -0.424 0.000 2.097 66 K HA -0.106 4.212 4.320 -0.002 0.000 0.205 66 K C 2.335 178.733 176.600 -0.336 0.000 1.050 66 K CA 0.975 56.734 56.287 -0.880 0.000 0.938 66 K CB -0.166 31.697 32.500 -1.061 0.000 0.718 66 K HN 0.389 nan 8.250 nan 0.000 0.442 67 R N -0.099 120.275 120.500 -0.209 0.000 2.083 67 R HA -0.108 4.231 4.340 -0.002 0.000 0.237 67 R C 2.290 178.536 176.300 -0.091 0.000 1.137 67 R CA 2.016 58.032 56.100 -0.140 0.000 0.951 67 R CB -0.620 29.564 30.300 -0.194 0.000 0.851 67 R HN 0.276 nan 8.270 nan 0.000 0.434 68 T N 0.452 114.964 114.554 -0.070 0.000 2.684 68 T HA -0.225 4.124 4.350 -0.002 0.000 0.267 68 T C 1.528 176.262 174.700 0.058 0.000 1.036 68 T CA 1.675 63.753 62.100 -0.036 0.000 1.148 68 T CB -0.497 68.321 68.868 -0.083 0.000 0.863 68 T HN 0.325 nan 8.240 nan 0.000 0.436 69 Y N 2.186 122.479 120.300 -0.011 0.000 2.145 69 Y HA -0.152 4.398 4.550 -0.001 0.000 0.286 69 Y C 2.704 178.496 175.900 -0.179 0.000 1.145 69 Y CA 1.683 59.759 58.100 -0.041 0.000 1.148 69 Y CB -0.331 38.128 38.460 -0.003 0.000 0.981 69 Y HN -0.013 nan 8.280 nan 0.000 0.507 70 R N 0.518 120.928 120.500 -0.150 0.000 2.112 70 R HA -0.300 4.039 4.340 -0.002 0.000 0.242 70 R C 2.376 178.610 176.300 -0.110 0.000 1.137 70 R CA 2.328 58.382 56.100 -0.076 0.000 0.944 70 R CB -0.596 29.794 30.300 0.151 0.000 0.857 70 R HN 0.599 nan 8.270 nan 0.000 0.435 71 E N -0.042 120.103 120.200 -0.092 0.000 2.058 71 E HA -0.238 4.111 4.350 -0.002 0.000 0.194 71 E C 2.023 178.553 176.600 -0.116 0.000 0.997 71 E CA 1.487 57.834 56.400 -0.090 0.000 0.801 71 E CB -0.164 29.488 29.700 -0.080 0.000 0.746 71 E HN 0.324 nan 8.360 nan 0.000 0.450 72 L N 1.041 122.182 121.223 -0.137 0.000 2.056 72 L HA -0.127 4.212 4.340 -0.002 0.000 0.207 72 L C 2.299 179.070 176.870 -0.164 0.000 1.078 72 L CA 1.585 56.347 54.840 -0.130 0.000 0.749 72 L CB -0.399 41.611 42.059 -0.081 0.000 0.901 72 L HN 0.041 nan 8.230 nan 0.000 0.433 73 R N -0.376 119.936 120.500 -0.313 0.000 2.083 73 R HA -0.138 4.201 4.340 -0.002 0.000 0.237 73 R C 2.324 178.605 176.300 -0.032 0.000 1.137 73 R CA 1.799 57.756 56.100 -0.237 0.000 0.951 73 R CB -1.166 28.833 30.300 -0.502 0.000 0.851 73 R HN 0.405 nan 8.270 nan 0.000 0.434 74 L N 0.598 121.764 121.223 -0.095 0.000 1.989 74 L HA -0.209 4.130 4.340 -0.002 0.000 0.211 74 L C 2.570 179.313 176.870 -0.211 0.000 1.071 74 L CA 1.348 56.033 54.840 -0.259 0.000 0.749 74 L CB -0.455 41.411 42.059 -0.321 0.000 0.890 74 L HN 0.153 nan 8.230 nan 0.000 0.431 75 L N -0.715 120.436 121.223 -0.121 0.000 2.093 75 L HA -0.222 4.117 4.340 -0.002 0.000 0.208 75 L C 2.567 179.450 176.870 0.022 0.000 1.085 75 L CA 1.269 56.081 54.840 -0.047 0.000 0.755 75 L CB -0.422 41.613 42.059 -0.040 0.000 0.904 75 L HN 0.237 nan 8.230 nan 0.000 0.435 76 K N -1.104 119.323 120.400 0.045 0.000 2.211 76 K HA -0.212 4.107 4.320 -0.002 0.000 0.203 76 K C 1.952 178.646 176.600 0.156 0.000 1.050 76 K CA 1.116 57.487 56.287 0.141 0.000 0.945 76 K CB -0.111 32.482 32.500 0.156 0.000 0.732 76 K HN 0.287 nan 8.250 nan 0.000 0.451 77 H N -0.125 118.947 119.070 0.003 0.000 2.448 77 H HA 0.133 4.688 4.556 -0.002 0.000 0.292 77 H C 0.175 175.536 175.328 0.055 0.000 1.035 77 H CA 0.412 56.465 56.048 0.008 0.000 1.349 77 H CB 0.350 30.044 29.762 -0.113 0.000 1.425 77 H HN -0.103 nan 8.280 nan 0.000 0.539 78 M N 2.088 121.722 119.600 0.057 0.000 2.429 78 M HA 0.115 4.594 4.480 -0.002 0.000 0.334 78 M C -0.684 175.676 176.300 0.100 0.000 1.560 78 M CA 0.727 56.116 55.300 0.149 0.000 1.291 78 M CB -0.021 32.656 32.600 0.129 0.000 1.754 78 M HN 0.157 nan 8.290 nan 0.000 0.456 79 K N 3.116 123.561 120.400 0.076 0.000 2.592 79 K HA 0.359 4.678 4.320 -0.002 0.000 0.212 79 K C -0.860 175.593 176.600 -0.244 0.000 1.013 79 K CA -0.377 55.889 56.287 -0.035 0.000 1.034 79 K CB 1.332 33.829 32.500 -0.005 0.000 1.292 79 K HN 0.527 nan 8.250 nan 0.000 0.521 80 H N 1.118 119.939 119.070 -0.415 0.000 3.085 80 H HA 0.093 4.648 4.556 -0.002 0.000 0.356 80 H C -0.034 175.127 175.328 -0.278 0.000 1.178 80 H CA -0.312 55.407 56.048 -0.549 0.000 1.214 80 H CB 1.592 30.671 29.762 -1.138 0.000 1.881 80 H HN 0.449 nan 8.280 nan 0.000 0.538 81 E N 2.206 122.148 120.200 -0.429 0.000 2.171 81 E HA -0.182 4.167 4.350 -0.002 0.000 0.197 81 E C 0.382 176.956 176.600 -0.043 0.000 0.997 81 E CA 1.700 57.977 56.400 -0.205 0.000 0.810 81 E CB 0.124 29.674 29.700 -0.250 0.000 0.738 81 E HN 0.533 nan 8.360 nan 0.000 0.467 82 N N -0.395 118.409 118.700 0.174 0.000 2.251 82 N HA 0.091 4.830 4.740 -0.002 0.000 0.217 82 N C -1.299 174.224 175.510 0.021 0.000 1.124 82 N CA -0.257 52.835 53.050 0.070 0.000 0.843 82 N CB 1.179 39.688 38.487 0.037 0.000 1.024 82 N HN -0.149 nan 8.380 nan 0.000 0.501 83 V N 1.079 121.033 119.914 0.066 0.000 2.709 83 V HA 0.301 4.420 4.120 -0.002 0.000 0.308 83 V C -0.250 175.907 176.094 0.106 0.000 1.062 83 V CA -1.106 61.243 62.300 0.082 0.000 0.901 83 V CB 2.249 34.151 31.823 0.132 0.000 1.003 83 V HN 0.004 nan 8.190 nan 0.000 0.425 84 I N 3.494 124.142 120.570 0.129 0.000 2.648 84 I HA 0.555 4.724 4.170 -0.002 0.000 0.284 84 I C 0.773 176.986 176.117 0.159 0.000 1.153 84 I CA 1.223 62.601 61.300 0.131 0.000 1.426 84 I CB 0.691 38.750 38.000 0.099 0.000 1.381 84 I HN 0.789 nan 8.210 nan 0.000 0.571 85 G N 6.184 115.069 108.800 0.141 0.000 3.015 85 G HA2 0.562 4.521 3.960 -0.002 0.000 0.281 85 G HA3 0.562 4.521 3.960 -0.002 0.000 0.281 85 G C -1.803 173.147 174.900 0.085 0.000 1.386 85 G CA -0.809 44.362 45.100 0.118 0.000 0.959 85 G HN 0.549 nan 8.290 nan 0.000 0.522 86 L N 0.832 122.110 121.223 0.092 0.000 2.262 86 L HA 0.476 4.815 4.340 -0.002 0.000 0.288 86 L C 0.983 177.931 176.870 0.130 0.000 1.035 86 L CA -0.422 54.444 54.840 0.045 0.000 0.820 86 L CB 1.019 43.084 42.059 0.009 0.000 1.204 86 L HN 0.530 nan 8.230 nan 0.000 0.424 87 L N 2.385 123.626 121.223 0.030 0.000 2.131 87 L HA 0.173 4.512 4.340 -0.002 0.000 0.206 87 L C 0.084 177.092 176.870 0.230 0.000 1.087 87 L CA 0.690 55.586 54.840 0.095 0.000 0.767 87 L CB 0.014 42.045 42.059 -0.047 0.000 0.917 87 L HN 0.644 nan 8.230 nan 0.000 0.441 88 D N -2.142 118.231 120.400 -0.045 0.000 2.623 88 D HA 0.431 5.070 4.640 -0.002 0.000 0.241 88 D C -1.638 174.372 176.300 -0.483 0.000 1.241 88 D CA -0.251 53.663 54.000 -0.143 0.000 0.788 88 D CB 2.619 43.588 40.800 0.282 0.000 1.413 88 D HN -0.276 nan 8.370 nan 0.000 0.429 89 V N 2.824 122.447 119.914 -0.485 0.000 2.777 89 V HA 0.859 4.978 4.120 -0.002 0.000 0.306 89 V C -1.732 174.384 176.094 0.036 0.000 1.112 89 V CA -0.491 61.606 62.300 -0.339 0.000 0.917 89 V CB 1.149 32.704 31.823 -0.447 0.000 1.018 89 V HN 0.550 nan 8.190 nan 0.000 0.426 90 F N 2.613 122.627 119.950 0.106 0.000 2.662 90 F HA 0.914 5.440 4.527 -0.002 0.000 0.312 90 F C -0.708 175.294 175.800 0.336 0.000 1.113 90 F CA -0.668 57.467 58.000 0.225 0.000 0.951 90 F CB 1.825 40.984 39.000 0.266 0.000 1.344 90 F HN 0.545 nan 8.300 nan 0.000 0.462 91 T N 1.342 116.274 114.554 0.631 0.000 2.916 91 T HA 0.483 4.832 4.350 -0.002 0.000 0.298 91 T C -2.287 172.564 174.700 0.252 0.000 1.031 91 T CA -1.914 60.513 62.100 0.544 0.000 0.993 91 T CB 1.898 71.135 68.868 0.616 0.000 1.045 91 T HN 0.550 nan 8.240 nan 0.000 0.454 92 P HA 0.144 nan 4.420 nan 0.000 0.230 92 P C 0.436 177.537 177.300 -0.332 0.000 1.158 92 P CA 0.116 62.718 63.100 -0.829 0.000 0.769 92 P CB -0.237 31.099 31.700 -0.607 0.000 0.807 93 A N 0.949 123.769 122.820 0.000 0.000 2.540 93 A HA 0.032 4.351 4.320 -0.002 0.000 0.239 93 A C 1.299 178.935 177.584 0.086 0.000 1.061 93 A CA 0.043 52.134 52.037 0.091 0.000 0.758 93 A CB -0.078 19.082 19.000 0.268 0.000 0.991 93 A HN 0.092 nan 8.150 nan 0.000 0.502 94 R N 0.750 121.281 120.500 0.053 0.000 2.300 94 R HA 0.122 4.461 4.340 -0.002 0.000 0.199 94 R C 0.328 176.683 176.300 0.092 0.000 0.920 94 R CA 0.878 57.019 56.100 0.067 0.000 1.046 94 R CB 0.043 30.364 30.300 0.036 0.000 0.984 94 R HN 0.871 nan 8.270 nan 0.000 0.493 95 S N -1.532 114.203 115.700 0.058 0.000 2.643 95 S HA 0.139 4.608 4.470 -0.002 0.000 0.270 95 S C 0.293 174.728 174.600 -0.275 0.000 1.166 95 S CA -0.921 57.269 58.200 -0.016 0.000 0.815 95 S CB 0.929 64.115 63.200 -0.024 0.000 1.139 95 S HN -0.029 nan 8.310 nan 0.000 0.472 96 L N 1.529 122.443 121.223 -0.515 0.000 2.012 96 L HA 0.066 4.405 4.340 -0.002 0.000 0.210 96 L C 2.259 178.975 176.870 -0.257 0.000 1.073 96 L CA 2.334 56.755 54.840 -0.699 0.000 0.748 96 L CB -1.381 40.380 42.059 -0.497 0.000 0.891 96 L HN 0.860 nan 8.230 nan 0.000 0.431 97 E N 0.427 120.535 120.200 -0.153 0.000 2.097 97 E HA -0.265 4.084 4.350 -0.002 0.000 0.196 97 E C 1.916 178.489 176.600 -0.044 0.000 1.000 97 E CA 1.884 58.235 56.400 -0.080 0.000 0.804 97 E CB -0.355 29.311 29.700 -0.056 0.000 0.740 97 E HN 0.845 nan 8.360 nan 0.000 0.454 98 E N -0.412 119.774 120.200 -0.023 0.000 2.474 98 E HA 0.002 4.351 4.350 -0.002 0.000 0.195 98 E C -0.149 176.498 176.600 0.078 0.000 1.039 98 E CA -0.457 55.952 56.400 0.015 0.000 0.881 98 E CB -0.178 29.531 29.700 0.014 0.000 0.970 98 E HN 0.124 nan 8.360 nan 0.000 0.486 99 F N 2.652 122.538 119.950 -0.107 0.000 2.533 99 F HA 0.196 4.721 4.527 -0.002 0.000 0.378 99 F C 0.405 176.261 175.800 0.094 0.000 1.070 99 F CA -0.197 57.785 58.000 -0.029 0.000 1.172 99 F CB 0.704 39.584 39.000 -0.199 0.000 1.085 99 F HN -0.078 nan 8.300 nan 0.000 0.552 100 N N 2.494 121.073 118.700 -0.201 0.000 1.938 100 N HA 0.070 4.809 4.740 -0.002 0.000 0.225 100 N C -1.751 173.613 175.510 -0.244 0.000 1.400 100 N CA -0.040 52.912 53.050 -0.162 0.000 0.772 100 N CB 0.409 38.861 38.487 -0.059 0.000 1.124 100 N HN 0.462 nan 8.380 nan 0.000 0.513 101 D N -0.156 120.118 120.400 -0.210 0.000 2.738 101 D HA 0.448 5.087 4.640 -0.002 0.000 0.237 101 D C -0.971 175.273 176.300 -0.094 0.000 1.123 101 D CA -0.283 53.589 54.000 -0.215 0.000 0.856 101 D CB 2.771 43.526 40.800 -0.076 0.000 1.552 101 D HN -0.238 nan 8.370 nan 0.000 0.480 102 V N 2.357 122.110 119.914 -0.270 0.000 2.588 102 V HA 0.435 4.554 4.120 -0.002 0.000 0.304 102 V C -1.138 174.711 176.094 -0.409 0.000 1.042 102 V CA -0.716 61.514 62.300 -0.117 0.000 0.877 102 V CB 1.345 33.135 31.823 -0.055 0.000 0.996 102 V HN 0.415 nan 8.190 nan 0.000 0.425 103 Y N 4.418 124.455 120.300 -0.438 0.000 2.393 103 Y HA 0.734 5.283 4.550 -0.002 0.000 0.341 103 Y C -0.167 175.333 175.900 -0.666 0.000 0.988 103 Y CA -0.762 56.917 58.100 -0.701 0.000 1.078 103 Y CB 1.895 39.567 38.460 -1.312 0.000 1.203 103 Y HN 0.417 nan 8.280 nan 0.000 0.453 104 L N 3.983 125.014 121.223 -0.321 0.000 2.362 104 L HA 0.756 5.095 4.340 -0.002 0.000 0.275 104 L C -1.100 175.651 176.870 -0.199 0.000 0.998 104 L CA -1.101 53.583 54.840 -0.260 0.000 0.820 104 L CB 1.809 43.758 42.059 -0.183 0.000 1.270 104 L HN 0.292 nan 8.230 nan 0.000 0.415 105 V N 1.281 121.080 119.914 -0.192 0.000 2.448 105 V HA 0.694 4.813 4.120 -0.002 0.000 0.295 105 V C 0.171 176.204 176.094 -0.102 0.000 1.025 105 V CA -0.380 61.839 62.300 -0.134 0.000 0.859 105 V CB 1.793 33.545 31.823 -0.117 0.000 0.988 105 V HN 0.937 nan 8.190 nan 0.000 0.431 106 T N 0.354 114.858 114.554 -0.083 0.000 2.831 106 T HA 0.523 4.872 4.350 -0.002 0.000 0.287 106 T C -0.305 174.340 174.700 -0.092 0.000 1.070 106 T CA -0.790 61.264 62.100 -0.076 0.000 1.010 106 T CB 1.498 70.356 68.868 -0.016 0.000 1.264 106 T HN 0.556 nan 8.240 nan 0.000 0.532 107 H N -0.012 119.063 119.070 0.007 0.000 2.852 107 H HA 0.353 4.908 4.556 -0.002 0.000 0.362 107 H C -0.495 174.823 175.328 -0.016 0.000 1.122 107 H CA -0.083 55.968 56.048 0.004 0.000 1.419 107 H CB 0.977 30.739 29.762 0.001 0.000 1.401 107 H HN 0.467 nan 8.280 nan 0.000 0.609 108 L N 3.346 124.643 121.223 0.124 0.000 2.316 108 L HA 0.108 4.447 4.340 -0.002 0.000 0.280 108 L C 0.816 177.716 176.870 0.050 0.000 1.006 108 L CA -0.419 54.450 54.840 0.049 0.000 0.836 108 L CB 0.976 43.061 42.059 0.043 0.000 1.221 108 L HN 0.523 nan 8.230 nan 0.000 0.418 109 M N 2.752 122.355 119.600 0.005 0.000 2.156 109 M HA 0.235 4.714 4.480 -0.002 0.000 0.264 109 M C 1.473 177.773 176.300 -0.000 0.000 1.067 109 M CA 1.383 56.680 55.300 -0.006 0.000 1.131 109 M CB -0.909 31.668 32.600 -0.039 0.000 1.368 109 M HN 0.904 nan 8.290 nan 0.000 0.416 110 G N -0.594 108.203 108.800 -0.005 0.000 2.796 110 G HA2 0.021 3.980 3.960 -0.002 0.000 0.198 110 G HA3 0.021 3.980 3.960 -0.002 0.000 0.198 110 G C 0.110 175.011 174.900 0.002 0.000 1.062 110 G CA 0.136 45.240 45.100 0.006 0.000 0.752 110 G HN 0.841 nan 8.290 nan 0.000 0.487 111 A N -0.171 122.644 122.820 -0.009 0.000 2.602 111 A HA 0.732 5.051 4.320 -0.002 0.000 0.290 111 A C -1.128 176.448 177.584 -0.013 0.000 1.114 111 A CA 0.492 52.528 52.037 -0.002 0.000 0.683 111 A CB 1.116 20.116 19.000 0.000 0.000 1.281 111 A HN 1.122 nan 8.150 nan 0.000 0.416 112 D N -0.933 119.472 120.400 0.008 0.000 2.442 112 D HA 0.479 5.118 4.640 -0.002 0.000 0.254 112 D C 0.554 176.844 176.300 -0.016 0.000 1.069 112 D CA -0.655 53.346 54.000 0.002 0.000 1.017 112 D CB 0.661 41.501 40.800 0.065 0.000 1.172 112 D HN 0.254 nan 8.370 nan 0.000 0.561 113 L N 0.586 121.785 121.223 -0.039 0.000 2.291 113 L HA 0.051 4.390 4.340 -0.002 0.000 0.214 113 L C 1.563 178.414 176.870 -0.032 0.000 1.120 113 L CA 1.415 56.226 54.840 -0.049 0.000 0.799 113 L CB -1.346 40.666 42.059 -0.079 0.000 0.925 113 L HN 0.596 nan 8.230 nan 0.000 0.446 114 N N -0.445 118.242 118.700 -0.022 0.000 2.166 114 N HA -0.179 4.560 4.740 -0.002 0.000 0.186 114 N C 1.600 177.118 175.510 0.012 0.000 1.019 114 N CA 1.584 54.633 53.050 -0.002 0.000 0.856 114 N CB -0.092 38.395 38.487 0.000 0.000 0.993 114 N HN 0.426 nan 8.380 nan 0.000 0.426 115 N N -0.554 118.152 118.700 0.011 0.000 2.354 115 N HA -0.066 4.673 4.740 -0.002 0.000 0.179 115 N C 0.984 176.494 175.510 0.000 0.000 1.021 115 N CA 0.448 53.504 53.050 0.011 0.000 0.887 115 N CB 0.124 38.620 38.487 0.016 0.000 0.974 115 N HN 0.194 nan 8.380 nan 0.000 0.437 116 I N 0.878 121.442 120.570 -0.011 0.000 2.110 116 I HA -0.191 3.978 4.170 -0.002 0.000 0.236 116 I C 2.388 178.493 176.117 -0.019 0.000 1.068 116 I CA 0.825 62.110 61.300 -0.025 0.000 1.333 116 I CB -1.093 36.883 38.000 -0.040 0.000 1.054 116 I HN -0.103 nan 8.210 nan 0.000 0.402 117 V N 0.928 120.836 119.914 -0.009 0.000 2.469 117 V HA -0.318 3.801 4.120 -0.002 0.000 0.251 117 V C 2.585 178.686 176.094 0.013 0.000 1.064 117 V CA 2.343 64.645 62.300 0.004 0.000 1.066 117 V CB -0.541 31.293 31.823 0.017 0.000 0.667 117 V HN 0.531 nan 8.190 nan 0.000 0.461 118 K N -1.415 118.995 120.400 0.017 0.000 2.103 118 K HA -0.120 4.199 4.320 -0.002 0.000 0.204 118 K C 1.860 178.469 176.600 0.015 0.000 1.052 118 K CA 1.976 58.277 56.287 0.023 0.000 0.945 118 K CB -0.213 32.306 32.500 0.032 0.000 0.722 118 K HN 0.609 nan 8.250 nan 0.000 0.443 119 C N 0.368 119.672 119.300 0.007 0.000 2.935 119 C HA 0.272 4.731 4.460 -0.002 0.000 0.308 119 C C 0.345 175.333 174.990 -0.003 0.000 1.263 119 C CA -0.470 58.550 59.018 0.004 0.000 1.738 119 C CB 0.034 27.776 27.740 0.003 0.000 2.237 119 C HN 0.454 nan 8.230 nan 0.000 0.600 120 Q N 0.665 120.457 119.800 -0.013 0.000 2.387 120 Q HA 0.328 4.667 4.340 -0.002 0.000 0.273 120 Q C -0.607 175.384 176.000 -0.015 0.000 1.089 120 Q CA -0.395 55.394 55.803 -0.023 0.000 0.824 120 Q CB 1.828 30.531 28.738 -0.058 0.000 1.367 120 Q HN 0.206 nan 8.270 nan 0.000 0.443 121 K N 2.167 122.567 120.400 -0.000 0.000 2.298 121 K HA 0.286 4.605 4.320 -0.002 0.000 0.280 121 K C -1.112 175.509 176.600 0.034 0.000 1.032 121 K CA -0.132 56.169 56.287 0.024 0.000 0.958 121 K CB 0.460 32.985 32.500 0.041 0.000 0.978 121 K HN 0.548 nan 8.250 nan 0.000 0.472 122 L N 4.702 125.963 121.223 0.064 0.000 2.280 122 L HA 0.196 4.535 4.340 -0.002 0.000 0.287 122 L C 0.603 177.603 176.870 0.217 0.000 1.023 122 L CA -0.829 54.093 54.840 0.137 0.000 0.819 122 L CB 1.530 43.642 42.059 0.087 0.000 1.212 122 L HN 0.825 nan 8.230 nan 0.000 0.420 123 T N -2.313 112.457 114.554 0.359 0.000 2.855 123 T HA -0.046 4.303 4.350 -0.002 0.000 0.314 123 T C 0.889 175.673 174.700 0.141 0.000 1.077 123 T CA -0.362 61.842 62.100 0.174 0.000 1.095 123 T CB 1.086 69.981 68.868 0.046 0.000 0.987 123 T HN 0.659 nan 8.240 nan 0.000 0.546 124 D N 0.029 120.488 120.400 0.098 0.000 2.221 124 D HA -0.163 4.476 4.640 -0.002 0.000 0.204 124 D C 1.600 177.957 176.300 0.096 0.000 0.982 124 D CA 1.485 55.560 54.000 0.125 0.000 0.857 124 D CB -0.302 40.571 40.800 0.122 0.000 0.934 124 D HN 0.807 nan 8.370 nan 0.000 0.475 125 D N -1.997 118.412 120.400 0.016 0.000 2.183 125 D HA -0.103 4.536 4.640 -0.002 0.000 0.203 125 D C 1.630 177.945 176.300 0.025 0.000 0.969 125 D CA 0.944 54.939 54.000 -0.009 0.000 0.842 125 D CB 0.018 40.768 40.800 -0.083 0.000 0.957 125 D HN 0.401 nan 8.370 nan 0.000 0.484 126 H N -1.184 117.950 119.070 0.107 0.000 2.357 126 H HA -0.048 4.507 4.556 -0.002 0.000 0.301 126 H C 2.148 177.550 175.328 0.124 0.000 1.082 126 H CA 1.184 57.309 56.048 0.127 0.000 1.342 126 H CB 0.202 30.023 29.762 0.098 0.000 1.389 126 H HN 0.028 nan 8.280 nan 0.000 0.511 127 V N 0.797 120.856 119.914 0.241 0.000 2.343 127 V HA -0.284 3.835 4.120 -0.002 0.000 0.247 127 V C 2.157 178.393 176.094 0.236 0.000 1.051 127 V CA 1.795 64.224 62.300 0.215 0.000 1.036 127 V CB -0.564 31.393 31.823 0.223 0.000 0.654 127 V HN 0.454 nan 8.190 nan 0.000 0.451 128 Q N -0.936 118.954 119.800 0.150 0.000 2.045 128 Q HA -0.252 4.087 4.340 -0.002 0.000 0.206 128 Q C 2.186 178.246 176.000 0.101 0.000 0.991 128 Q CA 2.394 58.228 55.803 0.051 0.000 0.851 128 Q CB -0.347 28.327 28.738 -0.107 0.000 0.911 128 Q HN 0.630 nan 8.270 nan 0.000 0.418 129 F N 0.868 120.623 119.950 -0.325 0.000 2.134 129 F HA -0.163 4.363 4.527 -0.002 0.000 0.299 129 F C 1.743 177.448 175.800 -0.158 0.000 1.097 129 F CA 1.239 58.907 58.000 -0.554 0.000 1.264 129 F CB -0.234 38.457 39.000 -0.515 0.000 1.001 129 F HN -0.017 nan 8.300 nan 0.000 0.479 130 L N -0.423 120.733 121.223 -0.112 0.000 2.027 130 L HA -0.238 4.101 4.340 -0.002 0.000 0.206 130 L C 2.415 179.204 176.870 -0.134 0.000 1.074 130 L CA 0.703 55.433 54.840 -0.182 0.000 0.745 130 L CB -0.644 41.383 42.059 -0.053 0.000 0.898 130 L HN 0.108 nan 8.230 nan 0.000 0.433 131 I N -1.169 119.414 120.570 0.022 0.000 2.353 131 I HA -0.284 3.885 4.170 -0.002 0.000 0.248 131 I C 2.473 178.518 176.117 -0.120 0.000 1.119 131 I CA 1.370 62.702 61.300 0.054 0.000 1.417 131 I CB -1.233 36.942 38.000 0.293 0.000 1.078 131 I HN 0.243 nan 8.210 nan 0.000 0.421 132 Y N 2.380 122.504 120.300 -0.293 0.000 2.069 132 Y HA -0.328 4.221 4.550 -0.002 0.000 0.278 132 Y C 2.750 178.407 175.900 -0.405 0.000 1.175 132 Y CA 2.130 59.856 58.100 -0.623 0.000 1.134 132 Y CB -0.478 37.736 38.460 -0.411 0.000 0.965 132 Y HN 0.241 nan 8.280 nan 0.000 0.498 133 Q N -0.225 119.321 119.800 -0.422 0.000 2.124 133 Q HA -0.172 4.167 4.340 -0.002 0.000 0.202 133 Q C 2.362 178.143 176.000 -0.365 0.000 0.977 133 Q CA 2.026 57.574 55.803 -0.425 0.000 0.850 133 Q CB -0.218 28.266 28.738 -0.423 0.000 0.901 133 Q HN 0.588 nan 8.270 nan 0.000 0.429 134 I N 0.427 120.810 120.570 -0.311 0.000 2.226 134 I HA -0.300 3.869 4.170 -0.002 0.000 0.245 134 I C 2.114 178.063 176.117 -0.279 0.000 1.100 134 I CA 1.102 62.248 61.300 -0.258 0.000 1.374 134 I CB -0.198 37.684 38.000 -0.197 0.000 1.057 134 I HN 0.194 nan 8.210 nan 0.000 0.413 135 L N 0.077 121.102 121.223 -0.329 0.000 2.056 135 L HA -0.183 4.156 4.340 -0.002 0.000 0.207 135 L C 2.771 179.438 176.870 -0.339 0.000 1.078 135 L CA 1.186 55.840 54.840 -0.310 0.000 0.749 135 L CB -0.528 41.326 42.059 -0.342 0.000 0.901 135 L HN 0.190 nan 8.230 nan 0.000 0.433 136 R N 0.168 120.382 120.500 -0.478 0.000 2.091 136 R HA -0.157 4.182 4.340 -0.002 0.000 0.238 136 R C 2.193 178.315 176.300 -0.297 0.000 1.136 136 R CA 1.622 57.499 56.100 -0.371 0.000 0.959 136 R CB -0.425 29.574 30.300 -0.502 0.000 0.856 136 R HN 0.397 nan 8.270 nan 0.000 0.437 137 G N 0.467 109.052 108.800 -0.358 0.000 2.403 137 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.216 137 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.216 137 G C 1.455 176.169 174.900 -0.310 0.000 1.154 137 G CA 0.162 44.963 45.100 -0.499 0.000 0.784 137 G HN 0.198 nan 8.290 nan 0.000 0.538 138 L N 0.234 121.286 121.223 -0.285 0.000 2.083 138 L HA -0.058 4.281 4.340 -0.002 0.000 0.209 138 L C 2.838 179.478 176.870 -0.384 0.000 1.083 138 L CA 1.504 56.115 54.840 -0.383 0.000 0.752 138 L CB -0.315 41.505 42.059 -0.399 0.000 0.899 138 L HN 0.283 nan 8.230 nan 0.000 0.433 139 K N -0.286 119.991 120.400 -0.205 0.000 2.063 139 K HA -0.286 4.033 4.320 -0.002 0.000 0.208 139 K C 2.263 178.852 176.600 -0.019 0.000 1.048 139 K CA 1.878 58.125 56.287 -0.066 0.000 0.928 139 K CB -0.341 32.149 32.500 -0.016 0.000 0.713 139 K HN 0.159 nan 8.250 nan 0.000 0.442 140 Y N 1.391 121.577 120.300 -0.191 0.000 2.114 140 Y HA -0.214 4.335 4.550 -0.002 0.000 0.284 140 Y C 1.908 177.763 175.900 -0.075 0.000 1.143 140 Y CA 1.895 59.908 58.100 -0.145 0.000 1.135 140 Y CB -0.269 37.975 38.460 -0.361 0.000 0.980 140 Y HN 0.014 nan 8.280 nan 0.000 0.499 141 I N -0.100 120.466 120.570 -0.007 0.000 2.091 141 I HA -0.457 3.712 4.170 -0.002 0.000 0.239 141 I C 2.300 178.440 176.117 0.040 0.000 1.061 141 I CA 2.278 63.585 61.300 0.011 0.000 1.317 141 I CB -0.722 37.366 38.000 0.146 0.000 1.031 141 I HN 0.368 nan 8.210 nan 0.000 0.401 142 H N -0.364 118.719 119.070 0.022 0.000 2.456 142 H HA -0.118 4.436 4.556 -0.002 0.000 0.296 142 H C 2.444 177.772 175.328 -0.001 0.000 1.079 142 H CA 1.043 57.108 56.048 0.030 0.000 1.322 142 H CB -0.015 29.777 29.762 0.051 0.000 1.388 142 H HN 0.421 nan 8.280 nan 0.000 0.538 143 S N 0.527 116.269 115.700 0.069 0.000 2.474 143 S HA -0.009 4.460 4.470 -0.002 0.000 0.235 143 S C 2.020 176.616 174.600 -0.008 0.000 0.997 143 S CA 0.544 58.756 58.200 0.019 0.000 0.949 143 S CB 0.091 63.279 63.200 -0.020 0.000 0.766 143 S HN 0.406 nan 8.310 nan 0.000 0.517 144 A N 0.804 123.598 122.820 -0.043 0.000 2.275 144 A HA 0.278 4.597 4.320 -0.002 0.000 0.212 144 A C 0.573 178.204 177.584 0.078 0.000 1.201 144 A CA 0.266 52.304 52.037 0.002 0.000 0.843 144 A CB -0.339 18.613 19.000 -0.081 0.000 0.873 144 A HN 0.398 nan 8.150 nan 0.000 0.492 145 D N -0.823 119.624 120.400 0.078 0.000 2.800 145 D HA -0.141 4.498 4.640 -0.002 0.000 0.232 145 D C -0.443 175.921 176.300 0.106 0.000 1.137 145 D CA 0.972 55.023 54.000 0.085 0.000 0.718 145 D CB -1.139 39.699 40.800 0.064 0.000 1.084 145 D HN 0.536 nan 8.370 nan 0.000 0.432 146 I N 0.715 121.356 120.570 0.118 0.000 2.441 146 I HA 0.390 4.559 4.170 -0.002 0.000 0.295 146 I C 0.718 176.974 176.117 0.232 0.000 0.994 146 I CA -0.803 60.566 61.300 0.114 0.000 1.144 146 I CB 1.648 39.631 38.000 -0.028 0.000 1.314 146 I HN -0.145 nan 8.210 nan 0.000 0.445 147 I N 4.891 125.589 120.570 0.215 0.000 2.378 147 I HA 0.200 4.369 4.170 -0.002 0.000 0.291 147 I C 1.206 177.536 176.117 0.355 0.000 0.992 147 I CA -0.538 60.936 61.300 0.290 0.000 1.154 147 I CB 1.407 39.530 38.000 0.206 0.000 1.315 147 I HN 0.674 nan 8.210 nan 0.000 0.448 148 H N 6.636 125.916 119.070 0.350 0.000 2.293 148 H HA -0.067 4.488 4.556 -0.002 0.000 0.300 148 H C 1.333 176.783 175.328 0.203 0.000 1.082 148 H CA 2.251 58.479 56.048 0.301 0.000 1.308 148 H CB 0.389 30.207 29.762 0.095 0.000 1.375 148 H HN 0.670 nan 8.280 nan 0.000 0.495 149 R N -1.174 119.557 120.500 0.385 0.000 3.590 149 R HA -0.173 4.166 4.340 -0.002 0.000 0.463 149 R C -0.377 176.062 176.300 0.233 0.000 0.657 149 R CA 1.368 57.616 56.100 0.247 0.000 1.512 149 R CB -1.275 29.148 30.300 0.205 0.000 2.154 149 R HN 0.359 nan 8.270 nan 0.000 0.409 150 D N 0.009 120.668 120.400 0.431 0.000 2.940 150 D HA 0.186 4.825 4.640 -0.002 0.000 0.366 150 D C -1.287 175.089 176.300 0.126 0.000 1.446 150 D CA -0.318 53.852 54.000 0.285 0.000 0.780 150 D CB 0.406 41.388 40.800 0.304 0.000 1.206 150 D HN -0.050 nan 8.370 nan 0.000 0.454 151 L N 2.209 123.376 121.223 -0.094 0.000 2.433 151 L HA 0.302 4.641 4.340 -0.002 0.000 0.275 151 L C 0.356 177.081 176.870 -0.241 0.000 1.128 151 L CA 0.660 55.278 54.840 -0.371 0.000 0.875 151 L CB 0.040 41.897 42.059 -0.337 0.000 1.171 151 L HN 0.140 nan 8.230 nan 0.000 0.463 152 K N 3.311 123.505 120.400 -0.343 0.000 2.522 152 K HA 0.561 4.880 4.320 -0.002 0.000 0.275 152 K C -2.669 173.638 176.600 -0.488 0.000 1.006 152 K CA -1.714 54.205 56.287 -0.614 0.000 0.890 152 K CB 0.947 33.115 32.500 -0.553 0.000 1.475 152 K HN -0.028 nan 8.250 nan 0.000 0.441 153 P HA -0.226 nan 4.420 nan 0.000 0.217 153 P C 1.175 178.380 177.300 -0.157 0.000 1.148 153 P CA 1.803 64.737 63.100 -0.277 0.000 0.828 153 P CB 0.058 31.638 31.700 -0.200 0.000 0.783 154 S N -0.714 114.904 115.700 -0.136 0.000 2.481 154 S HA -0.101 4.368 4.470 -0.002 0.000 0.231 154 S C 1.096 175.748 174.600 0.086 0.000 0.996 154 S CA 0.882 59.076 58.200 -0.011 0.000 0.942 154 S CB -1.246 61.934 63.200 -0.033 0.000 0.768 154 S HN 0.247 nan 8.310 nan 0.000 0.520 155 N N 1.066 119.760 118.700 -0.010 0.000 2.458 155 N HA 0.326 5.065 4.740 -0.002 0.000 0.274 155 N C -0.828 174.624 175.510 -0.097 0.000 1.242 155 N CA -0.336 52.726 53.050 0.019 0.000 0.904 155 N CB -0.161 38.368 38.487 0.070 0.000 1.206 155 N HN 0.365 nan 8.380 nan 0.000 0.510 156 L N 0.507 121.667 121.223 -0.104 0.000 2.353 156 L HA 0.696 5.035 4.340 -0.002 0.000 0.270 156 L C -0.226 176.585 176.870 -0.098 0.000 1.003 156 L CA -1.043 53.718 54.840 -0.131 0.000 0.862 156 L CB 1.458 43.423 42.059 -0.156 0.000 1.221 156 L HN 0.130 nan 8.230 nan 0.000 0.430 157 A N 3.719 126.476 122.820 -0.104 0.000 2.354 157 A HA 0.800 5.119 4.320 -0.002 0.000 0.269 157 A C -0.282 177.251 177.584 -0.084 0.000 1.109 157 A CA -0.300 51.681 52.037 -0.094 0.000 0.800 157 A CB 0.938 19.871 19.000 -0.111 0.000 1.045 157 A HN 0.417 nan 8.150 nan 0.000 0.489 158 V N 2.591 122.467 119.914 -0.064 0.000 2.888 158 V HA 0.382 4.501 4.120 -0.002 0.000 0.309 158 V C -0.433 175.644 176.094 -0.029 0.000 1.114 158 V CA -0.950 61.318 62.300 -0.053 0.000 0.940 158 V CB 2.045 33.837 31.823 -0.050 0.000 1.021 158 V HN 1.135 nan 8.190 nan 0.000 0.426 159 N N 1.146 119.837 118.700 -0.015 0.000 2.604 159 N HA 0.265 5.004 4.740 -0.002 0.000 0.297 159 N C 0.870 176.394 175.510 0.023 0.000 1.266 159 N CA -0.498 52.555 53.050 0.005 0.000 0.961 159 N CB 0.567 39.056 38.487 0.004 0.000 1.166 159 N HN 0.746 nan 8.380 nan 0.000 0.601 160 E N -1.107 119.109 120.200 0.028 0.000 2.171 160 E HA -0.230 4.119 4.350 -0.002 0.000 0.197 160 E C -0.183 176.449 176.600 0.054 0.000 0.997 160 E CA 1.384 57.804 56.400 0.033 0.000 0.810 160 E CB -0.155 29.563 29.700 0.030 0.000 0.738 160 E HN 0.542 nan 8.360 nan 0.000 0.467 161 D N -0.771 119.673 120.400 0.073 0.000 2.319 161 D HA 0.033 4.671 4.640 -0.002 0.000 0.230 161 D C 0.427 176.854 176.300 0.213 0.000 1.094 161 D CA 0.218 54.285 54.000 0.112 0.000 0.856 161 D CB -0.031 40.829 40.800 0.100 0.000 0.915 161 D HN 0.205 nan 8.370 nan 0.000 0.517 162 C N 1.088 120.494 119.300 0.177 0.000 4.392 162 C HA -0.175 4.284 4.460 -0.002 0.000 0.280 162 C C 0.540 175.612 174.990 0.137 0.000 1.381 162 C CA -0.160 58.984 59.018 0.210 0.000 1.871 162 C CB -2.340 25.619 27.740 0.365 0.000 1.323 162 C HN 0.390 nan 8.230 nan 0.000 0.772 163 E N -0.016 120.247 120.200 0.105 0.000 2.338 163 E HA 0.495 4.844 4.350 -0.002 0.000 0.272 163 E C -0.065 176.474 176.600 -0.103 0.000 1.029 163 E CA -0.012 56.380 56.400 -0.013 0.000 0.872 163 E CB 1.055 30.781 29.700 0.044 0.000 1.015 163 E HN 0.607 nan 8.360 nan 0.000 0.417 164 L N 2.616 123.731 121.223 -0.180 0.000 2.365 164 L HA 0.495 4.834 4.340 -0.002 0.000 0.273 164 L C -1.182 175.605 176.870 -0.139 0.000 1.000 164 L CA -0.643 54.097 54.840 -0.167 0.000 0.819 164 L CB 1.205 43.130 42.059 -0.224 0.000 1.284 164 L HN 0.400 nan 8.230 nan 0.000 0.418 165 K N 4.981 125.312 120.400 -0.115 0.000 2.316 165 K HA 0.557 4.876 4.320 -0.002 0.000 0.251 165 K C -1.198 175.337 176.600 -0.109 0.000 0.934 165 K CA -0.675 55.558 56.287 -0.089 0.000 0.802 165 K CB 2.599 35.065 32.500 -0.057 0.000 1.171 165 K HN 0.510 nan 8.250 nan 0.000 0.426 166 I N 3.784 124.287 120.570 -0.112 0.000 2.428 166 I HA 0.278 4.447 4.170 -0.002 0.000 0.289 166 I C -0.245 175.769 176.117 -0.172 0.000 1.019 166 I CA -0.399 60.794 61.300 -0.179 0.000 1.351 166 I CB 0.516 38.384 38.000 -0.220 0.000 1.412 166 I HN 0.292 nan 8.210 nan 0.000 0.513 167 L N 4.118 125.235 121.223 -0.177 0.000 2.277 167 L HA 0.478 4.817 4.340 -0.002 0.000 0.254 167 L C -0.692 176.130 176.870 -0.081 0.000 1.044 167 L CA -0.996 53.778 54.840 -0.109 0.000 0.842 167 L CB 1.410 43.425 42.059 -0.072 0.000 1.422 167 L HN 0.514 nan 8.230 nan 0.000 0.422 168 D N 1.223 121.619 120.400 -0.006 0.000 2.904 168 D HA -0.202 4.437 4.640 -0.002 0.000 0.231 168 D C -0.732 175.463 176.300 -0.176 0.000 1.185 168 D CA 0.861 54.880 54.000 0.032 0.000 0.783 168 D CB -0.845 40.032 40.800 0.128 0.000 0.961 168 D HN 0.120 nan 8.370 nan 0.000 0.409 169 F N 0.552 120.312 119.950 -0.318 0.000 2.572 169 F HA 0.256 4.782 4.527 -0.002 0.000 0.370 169 F C 2.081 177.650 175.800 -0.385 0.000 1.103 169 F CA 0.293 57.855 58.000 -0.729 0.000 1.286 169 F CB 0.576 39.342 39.000 -0.390 0.000 1.105 169 F HN 0.151 nan 8.300 nan 0.000 0.583 170 G N 4.817 113.495 108.800 -0.203 0.000 2.327 170 G HA2 0.371 4.330 3.960 -0.002 0.000 0.278 170 G HA3 0.371 4.330 3.960 -0.002 0.000 0.278 170 G C -0.693 174.206 174.900 -0.001 0.000 1.145 170 G CA -0.244 44.846 45.100 -0.016 0.000 1.097 170 G HN 0.644 nan 8.290 nan 0.000 0.430 175 T N -1.208 113.401 114.554 0.092 0.000 2.754 175 T HA 0.054 4.403 4.350 -0.002 0.000 0.286 175 T C 0.932 175.663 174.700 0.053 0.000 0.997 175 T CA -0.283 61.846 62.100 0.049 0.000 0.982 175 T CB 0.999 69.882 68.868 0.024 0.000 1.027 175 T HN 0.397 nan 8.240 nan 0.000 0.529 176 D N 0.099 120.518 120.400 0.032 0.000 2.097 176 D HA -0.086 4.553 4.640 -0.002 0.000 0.195 176 D C 1.740 178.060 176.300 0.032 0.000 0.989 176 D CA 1.382 55.400 54.000 0.031 0.000 0.827 176 D CB -0.497 40.310 40.800 0.011 0.000 0.966 176 D HN 0.766 nan 8.370 nan 0.000 0.456 177 D N 0.781 121.192 120.400 0.019 0.000 2.149 177 D HA -0.148 4.491 4.640 -0.002 0.000 0.198 177 D C 1.657 177.954 176.300 -0.006 0.000 0.990 177 D CA 0.984 54.990 54.000 0.010 0.000 0.839 177 D CB 0.012 40.815 40.800 0.006 0.000 0.948 177 D HN 0.246 nan 8.370 nan 0.000 0.460 178 E N -1.166 119.031 120.200 -0.006 0.000 2.268 178 E HA -0.083 4.266 4.350 -0.002 0.000 0.195 178 E C 1.425 177.957 176.600 -0.113 0.000 0.995 178 E CA 0.474 56.851 56.400 -0.039 0.000 0.836 178 E CB 0.075 29.791 29.700 0.026 0.000 0.763 178 E HN 0.346 nan 8.360 nan 0.000 0.491 179 M N 0.461 120.014 119.600 -0.080 0.000 2.428 179 M HA 0.096 4.575 4.480 -0.002 0.000 0.239 179 M C 0.245 176.493 176.300 -0.086 0.000 1.121 179 M CA 0.543 55.766 55.300 -0.128 0.000 1.019 179 M CB 0.292 32.870 32.600 -0.038 0.000 1.485 179 M HN -0.178 nan 8.290 nan 0.000 0.484 180 T N 0.596 115.137 114.554 -0.022 0.000 2.907 180 T HA 0.605 4.954 4.350 -0.002 0.000 0.284 180 T C 0.765 175.466 174.700 0.001 0.000 1.004 180 T CA 0.466 62.590 62.100 0.040 0.000 1.063 180 T CB 1.735 70.637 68.868 0.056 0.000 0.992 180 T HN 0.616 nan 8.240 nan 0.000 0.483 181 G N 1.519 110.351 108.800 0.053 0.000 2.562 181 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.250 181 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.250 181 G C -0.618 174.368 174.900 0.144 0.000 1.269 181 G CA -0.251 44.908 45.100 0.098 0.000 0.919 181 G HN 0.804 nan 8.290 nan 0.000 0.574 182 Y N 1.710 122.055 120.300 0.075 0.000 2.632 182 Y HA 0.481 5.030 4.550 -0.002 0.000 0.336 182 Y C 0.754 176.660 175.900 0.009 0.000 1.237 182 Y CA 0.030 58.266 58.100 0.225 0.000 1.595 182 Y CB -0.055 38.556 38.460 0.251 0.000 1.508 182 Y HN 1.099 nan 8.280 nan 0.000 0.480 183 V N 1.460 120.996 119.914 -0.630 0.000 2.808 183 V HA 0.721 4.840 4.120 -0.002 0.000 0.308 183 V C 0.499 175.456 176.094 -1.896 0.000 1.099 183 V CA -0.402 61.282 62.300 -1.027 0.000 0.920 183 V CB 1.083 32.607 31.823 -0.498 0.000 1.014 183 V HN 0.519 nan 8.190 nan 0.000 0.425 184 A N 2.584 124.406 122.820 -1.664 0.000 2.070 184 A HA -0.061 4.258 4.320 -0.002 0.000 0.220 184 A C 2.100 179.385 177.584 -0.498 0.000 1.159 184 A CA 2.377 53.778 52.037 -1.060 0.000 0.656 184 A CB -0.922 17.871 19.000 -0.345 0.000 0.800 184 A HN 1.621 nan 8.150 nan 0.000 0.453 185 T N -2.640 111.601 114.554 -0.522 0.000 2.849 185 T HA -0.166 4.183 4.350 -0.002 0.000 0.270 185 T C 1.767 176.254 174.700 -0.354 0.000 1.066 185 T CA 1.556 63.416 62.100 -0.401 0.000 1.130 185 T CB -0.182 68.416 68.868 -0.451 0.000 0.864 185 T HN 0.547 nan 8.240 nan 0.000 0.481 186 R N -1.476 118.777 120.500 -0.412 0.000 2.344 186 R HA 0.156 4.495 4.340 -0.002 0.000 0.209 186 R C 1.393 177.640 176.300 -0.088 0.000 0.886 186 R CA -0.198 55.736 56.100 -0.277 0.000 1.040 186 R CB 0.191 30.271 30.300 -0.367 0.000 1.114 186 R HN 0.369 nan 8.270 nan 0.000 0.547 187 W N 0.158 121.359 121.300 -0.164 0.000 2.468 187 W HA -0.089 4.570 4.660 -0.001 0.000 0.262 187 W C 0.520 176.824 176.519 -0.358 0.000 1.241 187 W CA 0.561 57.717 57.345 -0.316 0.000 1.232 187 W CB -0.461 28.668 29.460 -0.553 0.000 1.124 187 W HN 0.161 nan 8.180 nan 0.000 0.597 188 Y N -0.678 119.767 120.300 0.241 0.000 2.467 188 Y HA 0.269 4.818 4.550 -0.002 0.000 0.250 188 Y C 1.109 177.159 175.900 0.251 0.000 1.155 188 Y CA -0.574 57.670 58.100 0.241 0.000 1.249 188 Y CB -0.366 38.171 38.460 0.128 0.000 1.146 188 Y HN -0.400 nan 8.280 nan 0.000 0.524 189 R N 1.634 122.268 120.500 0.223 0.000 2.340 189 R HA 0.526 4.865 4.340 -0.002 0.000 0.300 189 R C 0.144 176.367 176.300 -0.128 0.000 1.069 189 R CA -0.091 56.031 56.100 0.036 0.000 0.984 189 R CB 0.423 30.666 30.300 -0.096 0.000 1.003 189 R HN 0.234 nan 8.270 nan 0.000 0.459 190 A N 6.314 128.952 122.820 -0.303 0.000 2.483 190 A HA 0.175 4.494 4.320 -0.002 0.000 0.238 190 A C -1.461 175.612 177.584 -0.851 0.000 1.070 190 A CA -1.027 50.482 52.037 -0.880 0.000 0.770 190 A CB 0.017 18.691 19.000 -0.544 0.000 1.008 190 A HN 0.727 nan 8.150 nan 0.000 0.497 191 P HA -0.213 nan 4.420 nan 0.000 0.219 191 P C 1.035 177.568 177.300 -1.278 0.000 1.146 191 P CA 1.568 64.029 63.100 -1.066 0.000 0.808 191 P CB 0.104 31.126 31.700 -1.131 0.000 0.779 192 E N 1.346 120.967 120.200 -0.965 0.000 2.106 192 E HA -0.138 4.211 4.350 -0.002 0.000 0.192 192 E C 2.152 178.480 176.600 -0.453 0.000 0.984 192 E CA 1.160 57.185 56.400 -0.625 0.000 0.806 192 E CB -1.234 28.411 29.700 -0.090 0.000 0.750 192 E HN 0.347 nan 8.360 nan 0.000 0.458 193 I N -0.879 119.395 120.570 -0.493 0.000 2.233 193 I HA -0.102 4.067 4.170 -0.002 0.000 0.243 193 I C 3.070 178.980 176.117 -0.346 0.000 1.093 193 I CA 1.145 62.157 61.300 -0.479 0.000 1.380 193 I CB -0.712 36.882 38.000 -0.676 0.000 1.067 193 I HN -0.032 nan 8.210 nan 0.000 0.413 194 M N 1.614 120.990 119.600 -0.373 0.000 2.108 194 M HA -0.183 4.296 4.480 -0.002 0.000 0.257 194 M C 1.622 177.837 176.300 -0.143 0.000 1.071 194 M CA 2.078 57.239 55.300 -0.232 0.000 1.093 194 M CB 0.002 32.435 32.600 -0.279 0.000 1.345 194 M HN 0.287 nan 8.290 nan 0.000 0.403 195 L N -0.548 120.477 121.223 -0.330 0.000 2.808 195 L HA 0.265 4.604 4.340 -0.002 0.000 0.246 195 L C -0.233 176.579 176.870 -0.097 0.000 1.153 195 L CA -0.306 54.397 54.840 -0.228 0.000 0.956 195 L CB -0.459 41.417 42.059 -0.305 0.000 1.270 195 L HN 0.377 nan 8.230 nan 0.000 0.528 196 N N -0.564 118.073 118.700 -0.104 0.000 2.688 196 N HA -0.244 4.495 4.740 -0.002 0.000 0.258 196 N C 0.353 175.988 175.510 0.208 0.000 1.016 196 N CA 0.224 53.301 53.050 0.046 0.000 0.747 196 N CB -0.689 37.833 38.487 0.058 0.000 0.895 196 N HN 0.404 nan 8.380 nan 0.000 0.543 197 W N 0.191 121.498 121.300 0.012 0.000 2.379 197 W HA 0.102 4.761 4.660 -0.002 0.000 0.307 197 W C 1.491 178.034 176.519 0.040 0.000 1.200 197 W CA 0.918 58.273 57.345 0.018 0.000 1.297 197 W CB -0.293 29.164 29.460 -0.004 0.000 1.140 197 W HN 0.425 nan 8.180 nan 0.000 0.507 198 M N -2.617 117.172 119.600 0.316 0.000 2.924 198 M HA 0.324 4.803 4.480 -0.002 0.000 0.271 198 M C -0.431 176.009 176.300 0.233 0.000 1.280 198 M CA -0.911 54.529 55.300 0.233 0.000 0.813 198 M CB 2.265 34.997 32.600 0.221 0.000 1.658 198 M HN -0.208 nan 8.290 nan 0.000 0.467 199 H N 2.032 121.163 119.070 0.103 0.000 2.955 199 H HA 0.277 4.832 4.556 -0.002 0.000 0.290 199 H C -1.709 173.654 175.328 0.059 0.000 1.047 199 H CA 0.375 56.444 56.048 0.035 0.000 1.484 199 H CB 0.156 29.903 29.762 -0.026 0.000 1.501 199 H HN 0.637 nan 8.280 nan 0.000 0.521 200 Y N 4.016 124.166 120.300 -0.249 0.000 2.392 200 Y HA 0.346 4.895 4.550 -0.002 0.000 0.323 200 Y C -0.352 175.479 175.900 -0.116 0.000 1.291 200 Y CA -1.060 56.970 58.100 -0.116 0.000 1.345 200 Y CB 0.665 39.061 38.460 -0.106 0.000 1.320 200 Y HN 0.669 nan 8.280 nan 0.000 0.518 201 N N -1.212 117.596 118.700 0.180 0.000 3.283 201 N HA 0.156 4.895 4.740 -0.002 0.000 0.338 201 N C 0.195 175.769 175.510 0.107 0.000 1.517 201 N CA -0.471 52.631 53.050 0.085 0.000 0.733 201 N CB 0.296 38.823 38.487 0.067 0.000 1.797 201 N HN 0.767 nan 8.380 nan 0.000 0.637 202 Q N -1.403 118.371 119.800 -0.044 0.000 2.291 202 Q HA -0.088 4.251 4.340 -0.002 0.000 0.206 202 Q C 0.528 176.429 176.000 -0.165 0.000 0.976 202 Q CA 1.872 57.522 55.803 -0.255 0.000 0.875 202 Q CB -0.866 27.436 28.738 -0.727 0.000 0.927 202 Q HN 0.790 nan 8.270 nan 0.000 0.450 203 T N -0.498 114.047 114.554 -0.014 0.000 3.098 203 T HA -0.038 4.311 4.350 -0.002 0.000 0.266 203 T C 1.920 176.716 174.700 0.161 0.000 1.145 203 T CA 0.784 62.943 62.100 0.098 0.000 1.092 203 T CB -0.492 68.446 68.868 0.116 0.000 0.908 203 T HN 0.358 nan 8.240 nan 0.000 0.526 204 V N 0.524 120.518 119.914 0.133 0.000 2.392 204 V HA -0.190 3.929 4.120 -0.002 0.000 0.249 204 V C 2.047 178.257 176.094 0.193 0.000 1.059 204 V CA 1.956 64.325 62.300 0.115 0.000 1.051 204 V CB -0.803 31.019 31.823 -0.001 0.000 0.658 204 V HN 0.218 nan 8.190 nan 0.000 0.455 205 D N 0.675 121.203 120.400 0.214 0.000 2.178 205 D HA -0.079 4.560 4.640 -0.002 0.000 0.201 205 D C 2.176 178.610 176.300 0.222 0.000 0.980 205 D CA 1.525 55.671 54.000 0.243 0.000 0.842 205 D CB -0.155 40.878 40.800 0.388 0.000 0.948 205 D HN 0.444 nan 8.370 nan 0.000 0.472 206 I N 0.178 120.897 120.570 0.248 0.000 2.394 206 I HA -0.192 3.976 4.170 -0.002 0.000 0.251 206 I C 2.321 178.570 176.117 0.220 0.000 1.136 206 I CA 0.587 62.009 61.300 0.204 0.000 1.425 206 I CB -0.872 37.245 38.000 0.196 0.000 1.079 206 I HN 0.274 nan 8.210 nan 0.000 0.425 207 W N 2.213 123.571 121.300 0.097 0.000 2.358 207 W HA -0.192 4.467 4.660 -0.002 0.000 0.303 207 W C 2.472 179.069 176.519 0.130 0.000 1.208 207 W CA 1.599 59.010 57.345 0.111 0.000 1.274 207 W CB -0.255 29.255 29.460 0.084 0.000 1.138 207 W HN 0.088 nan 8.180 nan 0.000 0.515 208 S N 0.969 116.884 115.700 0.359 0.000 2.370 208 S HA -0.209 4.260 4.470 -0.002 0.000 0.226 208 S C 1.867 176.539 174.600 0.120 0.000 1.033 208 S CA 1.829 60.187 58.200 0.263 0.000 1.011 208 S CB -0.828 62.482 63.200 0.183 0.000 0.852 208 S HN 0.133 nan 8.310 nan 0.000 0.457 209 V N 1.816 121.765 119.914 0.058 0.000 2.343 209 V HA -0.154 3.965 4.120 -0.002 0.000 0.247 209 V C 2.685 178.760 176.094 -0.032 0.000 1.051 209 V CA 1.882 64.182 62.300 0.001 0.000 1.036 209 V CB -1.667 30.157 31.823 0.001 0.000 0.654 209 V HN 0.584 nan 8.190 nan 0.000 0.451 210 G N -0.700 108.052 108.800 -0.080 0.000 2.513 210 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.219 210 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.219 210 G C 1.726 176.511 174.900 -0.191 0.000 1.160 210 G CA 1.581 46.571 45.100 -0.182 0.000 0.767 210 G HN 0.555 nan 8.290 nan 0.000 0.571 211 C N 0.188 119.401 119.300 -0.144 0.000 2.425 211 C HA 0.099 4.558 4.460 -0.002 0.000 0.277 211 C C 2.845 177.871 174.990 0.059 0.000 1.280 211 C CA 0.408 59.384 59.018 -0.070 0.000 1.744 211 C CB -1.024 26.780 27.740 0.107 0.000 1.989 211 C HN 0.469 nan 8.230 nan 0.000 0.491 212 I N 0.521 121.163 120.570 0.119 0.000 2.202 212 I HA -0.262 3.907 4.170 -0.002 0.000 0.242 212 I C 2.691 178.811 176.117 0.004 0.000 1.091 212 I CA 1.694 63.044 61.300 0.084 0.000 1.368 212 I CB -0.468 37.525 38.000 -0.012 0.000 1.058 212 I HN 0.345 nan 8.210 nan 0.000 0.410 213 M N 0.874 120.448 119.600 -0.044 0.000 2.108 213 M HA -0.247 4.232 4.480 -0.002 0.000 0.261 213 M C 2.416 178.633 176.300 -0.138 0.000 1.066 213 M CA 2.301 57.556 55.300 -0.076 0.000 1.107 213 M CB -0.156 32.382 32.600 -0.103 0.000 1.356 213 M HN 0.264 nan 8.290 nan 0.000 0.406 214 A N 0.005 122.706 122.820 -0.199 0.000 1.883 214 A HA -0.267 4.052 4.320 -0.002 0.000 0.217 214 A C 1.976 179.526 177.584 -0.057 0.000 1.186 214 A CA 2.175 54.077 52.037 -0.224 0.000 0.624 214 A CB -0.999 17.895 19.000 -0.178 0.000 0.822 214 A HN 0.751 nan 8.150 nan 0.000 0.444 215 E N -0.289 119.892 120.200 -0.032 0.000 2.208 215 E HA -0.087 4.262 4.350 -0.002 0.000 0.193 215 E C 1.844 178.454 176.600 0.017 0.000 0.988 215 E CA 0.682 57.085 56.400 0.006 0.000 0.828 215 E CB -0.161 29.579 29.700 0.065 0.000 0.763 215 E HN 0.649 nan 8.360 nan 0.000 0.478 216 L N 0.345 121.574 121.223 0.010 0.000 2.156 216 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 216 L C 2.393 179.280 176.870 0.029 0.000 1.095 216 L CA 0.556 55.410 54.840 0.022 0.000 0.770 216 L CB -0.276 41.801 42.059 0.030 0.000 0.914 216 L HN 0.235 nan 8.230 nan 0.000 0.439 217 L N -0.455 120.772 121.223 0.006 0.000 2.072 217 L HA -0.142 4.197 4.340 -0.002 0.000 0.205 217 L C 2.635 179.532 176.870 0.046 0.000 1.079 217 L CA 1.906 56.758 54.840 0.019 0.000 0.752 217 L CB -0.639 41.395 42.059 -0.043 0.000 0.906 217 L HN 0.397 nan 8.230 nan 0.000 0.436 218 T N -4.753 109.831 114.554 0.051 0.000 3.014 218 T HA 0.255 4.604 4.350 -0.002 0.000 0.250 218 T C 1.489 176.199 174.700 0.017 0.000 1.060 218 T CA 0.462 62.590 62.100 0.046 0.000 1.040 218 T CB 0.684 69.585 68.868 0.055 0.000 0.971 218 T HN 0.403 nan 8.240 nan 0.000 0.497 219 G N 1.938 110.748 108.800 0.016 0.000 2.148 219 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.254 219 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.254 219 G C -0.028 174.871 174.900 -0.002 0.000 0.981 219 G CA -0.092 45.015 45.100 0.012 0.000 0.670 219 G HN 0.681 nan 8.290 nan 0.000 0.528 220 R N 0.154 120.641 120.500 -0.023 0.000 2.686 220 R HA 0.536 4.875 4.340 -0.002 0.000 0.283 220 R C 0.062 176.298 176.300 -0.106 0.000 0.978 220 R CA -0.412 55.650 56.100 -0.064 0.000 0.897 220 R CB 0.679 30.924 30.300 -0.091 0.000 1.192 220 R HN 0.162 nan 8.270 nan 0.000 0.457 221 T N 2.578 117.034 114.554 -0.162 0.000 2.934 221 T HA -0.034 4.315 4.350 -0.002 0.000 0.306 221 T C 1.573 176.057 174.700 -0.360 0.000 1.042 221 T CA -0.151 61.785 62.100 -0.273 0.000 1.145 221 T CB 0.560 69.116 68.868 -0.519 0.000 0.982 221 T HN 0.367 nan 8.240 nan 0.000 0.544 222 L N 2.013 122.975 121.223 -0.436 0.000 2.044 222 L HA 0.252 4.591 4.340 -0.002 0.000 0.205 222 L C 0.389 176.808 176.870 -0.751 0.000 1.075 222 L CA 1.679 56.123 54.840 -0.660 0.000 0.747 222 L CB -0.175 41.341 42.059 -0.904 0.000 0.903 222 L HN 0.650 nan 8.230 nan 0.000 0.435 223 F N 1.006 120.785 119.950 -0.286 0.000 2.523 223 F HA 0.405 4.931 4.527 -0.002 0.000 0.322 223 F C -2.076 173.421 175.800 -0.506 0.000 1.361 223 F CA -2.683 55.164 58.000 -0.254 0.000 1.151 223 F CB 0.012 38.967 39.000 -0.076 0.000 1.391 223 F HN 0.024 nan 8.300 nan 0.000 0.566 224 P HA 0.129 nan 4.420 nan 0.000 0.230 224 P C 0.718 177.779 177.300 -0.397 0.000 1.791 224 P CA 0.259 62.567 63.100 -1.320 0.000 1.020 224 P CB 0.201 31.256 31.700 -1.074 0.000 1.977 225 G N 1.339 110.097 108.800 -0.070 0.000 2.491 225 G HA2 0.147 4.106 3.960 -0.002 0.000 0.238 225 G HA3 0.147 4.106 3.960 -0.002 0.000 0.238 225 G C 1.176 176.325 174.900 0.414 0.000 1.277 225 G CA -0.097 45.118 45.100 0.191 0.000 0.851 225 G HN 0.341 nan 8.290 nan 0.000 0.573 226 T N -2.034 112.707 114.554 0.313 0.000 3.081 226 T HA 0.212 4.561 4.350 -0.002 0.000 0.255 226 T C 0.366 175.204 174.700 0.231 0.000 1.113 226 T CA 0.837 63.135 62.100 0.330 0.000 1.082 226 T CB -0.274 68.689 68.868 0.159 0.000 0.939 226 T HN 0.785 nan 8.240 nan 0.000 0.506 227 D N -1.748 118.759 120.400 0.177 0.000 2.764 227 D HA 0.227 4.866 4.640 -0.002 0.000 0.293 227 D C -0.008 176.357 176.300 0.110 0.000 1.287 227 D CA -0.864 53.219 54.000 0.139 0.000 0.768 227 D CB 0.118 41.006 40.800 0.147 0.000 1.288 227 D HN -0.075 nan 8.370 nan 0.000 0.426 228 H N -0.391 118.690 119.070 0.019 0.000 2.319 228 H HA -0.042 4.513 4.556 -0.002 0.000 0.299 228 H C 1.616 176.945 175.328 0.001 0.000 1.092 228 H CA 1.849 57.889 56.048 -0.013 0.000 1.302 228 H CB -0.108 29.623 29.762 -0.052 0.000 1.373 228 H HN 0.330 nan 8.280 nan 0.000 0.497 229 I N 0.383 121.042 120.570 0.148 0.000 2.202 229 I HA -0.194 3.975 4.170 -0.002 0.000 0.242 229 I C 2.158 178.343 176.117 0.114 0.000 1.091 229 I CA 1.429 62.798 61.300 0.115 0.000 1.368 229 I CB -1.074 36.965 38.000 0.066 0.000 1.058 229 I HN 0.274 nan 8.210 nan 0.000 0.410 230 D N 0.585 121.046 120.400 0.102 0.000 2.133 230 D HA -0.288 4.351 4.640 -0.002 0.000 0.195 230 D C 2.268 178.617 176.300 0.081 0.000 0.997 230 D CA 1.608 55.662 54.000 0.091 0.000 0.840 230 D CB -0.004 40.853 40.800 0.095 0.000 0.947 230 D HN 0.364 nan 8.370 nan 0.000 0.452 231 Q N -0.749 119.098 119.800 0.078 0.000 2.079 231 Q HA -0.153 4.186 4.340 -0.002 0.000 0.200 231 Q C 2.217 178.205 176.000 -0.020 0.000 0.974 231 Q CA 1.062 56.893 55.803 0.047 0.000 0.840 231 Q CB -0.237 28.530 28.738 0.048 0.000 0.898 231 Q HN 0.399 nan 8.270 nan 0.000 0.430 232 L N 1.098 122.321 121.223 0.001 0.000 2.079 232 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 232 L C 1.878 178.760 176.870 0.021 0.000 1.081 232 L CA 1.911 56.748 54.840 -0.005 0.000 0.752 232 L CB -0.295 41.825 42.059 0.100 0.000 0.896 232 L HN 0.083 nan 8.230 nan 0.000 0.433 233 K N -0.698 119.738 120.400 0.060 0.000 2.057 233 K HA -0.127 4.192 4.320 -0.002 0.000 0.207 233 K C 2.097 178.727 176.600 0.051 0.000 1.049 233 K CA 1.687 58.011 56.287 0.062 0.000 0.931 233 K CB -0.344 32.200 32.500 0.072 0.000 0.714 233 K HN 0.354 nan 8.250 nan 0.000 0.440 234 L N 0.878 122.134 121.223 0.054 0.000 2.042 234 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 234 L C 2.384 179.323 176.870 0.116 0.000 1.076 234 L CA 1.296 56.204 54.840 0.113 0.000 0.749 234 L CB -0.504 41.657 42.059 0.171 0.000 0.893 234 L HN 0.203 nan 8.230 nan 0.000 0.432 235 I N -0.297 120.177 120.570 -0.159 0.000 2.179 235 I HA -0.310 3.859 4.170 -0.002 0.000 0.242 235 I C 2.366 178.487 176.117 0.008 0.000 1.088 235 I CA 1.378 62.441 61.300 -0.395 0.000 1.357 235 I CB -0.226 37.444 38.000 -0.550 0.000 1.051 235 I HN 0.219 nan 8.210 nan 0.000 0.409 236 L N -0.020 121.226 121.223 0.038 0.000 2.217 236 L HA -0.124 4.215 4.340 -0.002 0.000 0.211 236 L C 2.678 179.609 176.870 0.101 0.000 1.107 236 L CA 0.814 55.709 54.840 0.091 0.000 0.783 236 L CB -0.613 41.492 42.059 0.077 0.000 0.919 236 L HN 0.220 nan 8.230 nan 0.000 0.442 237 R N 0.442 120.996 120.500 0.090 0.000 2.081 237 R HA -0.196 4.143 4.340 -0.002 0.000 0.235 237 R C 2.293 178.653 176.300 0.099 0.000 1.131 237 R CA 1.445 57.592 56.100 0.078 0.000 0.960 237 R CB -0.110 30.224 30.300 0.057 0.000 0.856 237 R HN 0.210 nan 8.270 nan 0.000 0.436 238 L N 0.176 121.487 121.223 0.147 0.000 2.068 238 L HA -0.077 4.262 4.340 -0.002 0.000 0.204 238 L C 1.944 178.982 176.870 0.281 0.000 1.076 238 L CA 1.487 56.423 54.840 0.161 0.000 0.753 238 L CB 0.002 42.180 42.059 0.198 0.000 0.910 238 L HN 0.129 nan 8.230 nan 0.000 0.439 239 V N -2.600 117.497 119.914 0.306 0.000 3.621 239 V HA 0.592 4.711 4.120 -0.002 0.000 0.285 239 V C 0.892 177.120 176.094 0.223 0.000 1.346 239 V CA 0.083 62.586 62.300 0.337 0.000 1.104 239 V CB -1.119 30.944 31.823 0.399 0.000 0.913 239 V HN 0.618 nan 8.190 nan 0.000 0.432 240 G N 1.164 110.065 108.800 0.169 0.000 2.712 240 G HA2 -0.041 3.918 3.960 -0.002 0.000 0.686 240 G HA3 -0.041 3.918 3.960 -0.002 0.000 0.686 240 G C -0.222 174.737 174.900 0.099 0.000 1.321 240 G CA -0.260 44.908 45.100 0.114 0.000 0.813 240 G HN 1.341 nan 8.290 nan 0.000 0.599 241 T N 0.163 114.753 114.554 0.060 0.000 2.868 241 T HA 0.615 4.964 4.350 -0.002 0.000 0.292 241 T C -1.910 172.803 174.700 0.022 0.000 1.028 241 T CA -0.697 61.423 62.100 0.034 0.000 1.059 241 T CB 1.184 70.051 68.868 -0.001 0.000 0.991 241 T HN 0.560 nan 8.240 nan 0.000 0.531 242 P HA 0.335 nan 4.420 nan 0.000 0.269 242 P C 0.491 177.768 177.300 -0.038 0.000 1.209 242 P CA -0.172 62.906 63.100 -0.037 0.000 0.776 242 P CB 0.121 31.739 31.700 -0.136 0.000 0.876 243 G N 0.520 109.306 108.800 -0.024 0.000 2.547 243 G HA2 0.392 4.351 3.960 -0.002 0.000 0.291 243 G HA3 0.392 4.351 3.960 -0.002 0.000 0.291 243 G C 1.054 175.930 174.900 -0.040 0.000 1.211 243 G CA -0.099 44.987 45.100 -0.022 0.000 0.950 243 G HN 0.473 nan 8.290 nan 0.000 0.504 244 A N -0.833 121.966 122.820 -0.034 0.000 1.940 244 A HA -0.096 4.223 4.320 -0.002 0.000 0.219 244 A C 2.021 179.581 177.584 -0.040 0.000 1.176 244 A CA 2.143 54.156 52.037 -0.040 0.000 0.631 244 A CB -0.537 18.445 19.000 -0.029 0.000 0.814 244 A HN 0.764 nan 8.150 nan 0.000 0.446 245 E N -0.815 119.370 120.200 -0.026 0.000 2.110 245 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 245 E C 1.891 178.475 176.600 -0.027 0.000 0.988 245 E CA 1.446 57.834 56.400 -0.018 0.000 0.804 245 E CB -0.136 29.562 29.700 -0.003 0.000 0.745 245 E HN 0.522 nan 8.360 nan 0.000 0.458 246 L N 0.644 121.844 121.223 -0.039 0.000 2.095 246 L HA -0.057 4.282 4.340 -0.002 0.000 0.204 246 L C 2.148 178.945 176.870 -0.123 0.000 1.080 246 L CA 1.165 55.970 54.840 -0.058 0.000 0.759 246 L CB -0.347 41.683 42.059 -0.049 0.000 0.914 246 L HN 0.155 nan 8.230 nan 0.000 0.439 247 L N -0.063 121.074 121.223 -0.144 0.000 2.051 247 L HA -0.316 4.023 4.340 -0.002 0.000 0.214 247 L C 2.649 179.438 176.870 -0.135 0.000 1.076 247 L CA 2.014 56.746 54.840 -0.181 0.000 0.758 247 L CB -0.684 41.288 42.059 -0.145 0.000 0.890 247 L HN 0.370 nan 8.230 nan 0.000 0.433 248 K N 0.715 121.063 120.400 -0.086 0.000 2.097 248 K HA -0.183 4.136 4.320 -0.002 0.000 0.206 248 K C 1.872 178.443 176.600 -0.048 0.000 1.049 248 K CA 1.358 57.611 56.287 -0.058 0.000 0.933 248 K CB 0.094 32.572 32.500 -0.037 0.000 0.717 248 K HN 0.240 nan 8.250 nan 0.000 0.442 249 K N 0.313 120.685 120.400 -0.046 0.000 2.486 249 K HA 0.076 4.395 4.320 -0.002 0.000 0.194 249 K C 0.035 176.626 176.600 -0.016 0.000 1.033 249 K CA 0.183 56.460 56.287 -0.016 0.000 1.004 249 K CB 0.175 32.681 32.500 0.009 0.000 0.798 249 K HN 0.177 nan 8.250 nan 0.000 0.495 250 I N 2.275 122.796 120.570 -0.083 0.000 2.347 250 I HA -0.056 4.113 4.170 -0.002 0.000 0.294 250 I C 1.225 177.319 176.117 -0.037 0.000 1.090 250 I CA -0.178 61.065 61.300 -0.096 0.000 1.314 250 I CB 1.227 39.025 38.000 -0.337 0.000 1.423 250 I HN 0.109 nan 8.210 nan 0.000 0.503 251 S N 2.343 118.060 115.700 0.029 0.000 2.461 251 S HA -0.066 4.403 4.470 -0.002 0.000 0.228 251 S C 1.099 175.720 174.600 0.035 0.000 1.005 251 S CA -0.174 58.046 58.200 0.033 0.000 0.942 251 S CB -0.016 63.218 63.200 0.056 0.000 0.776 251 S HN 0.595 nan 8.310 nan 0.000 0.514 252 S N 1.823 117.555 115.700 0.053 0.000 2.430 252 S HA 0.135 4.604 4.470 -0.002 0.000 0.282 252 S C 1.198 175.811 174.600 0.021 0.000 1.186 252 S CA -0.580 57.654 58.200 0.057 0.000 1.060 252 S CB 0.229 63.496 63.200 0.112 0.000 0.966 252 S HN 0.341 nan 8.310 nan 0.000 0.501 253 E N 3.234 123.444 120.200 0.016 0.000 2.051 253 E HA -0.132 4.217 4.350 -0.002 0.000 0.192 253 E C 2.202 178.809 176.600 0.013 0.000 0.991 253 E CA 1.465 57.867 56.400 0.004 0.000 0.799 253 E CB -0.581 29.123 29.700 0.006 0.000 0.748 253 E HN 0.782 nan 8.360 nan 0.000 0.449 254 S N 1.045 116.764 115.700 0.032 0.000 2.368 254 S HA -0.119 4.350 4.470 -0.002 0.000 0.225 254 S C 2.221 176.871 174.600 0.084 0.000 1.030 254 S CA 1.428 59.658 58.200 0.049 0.000 0.999 254 S CB -0.093 63.132 63.200 0.042 0.000 0.844 254 S HN 0.265 nan 8.310 nan 0.000 0.459 255 A N 1.786 124.662 122.820 0.094 0.000 1.930 255 A HA 0.027 4.346 4.320 -0.002 0.000 0.217 255 A C 2.329 179.932 177.584 0.031 0.000 1.175 255 A CA 1.378 53.505 52.037 0.149 0.000 0.627 255 A CB -0.782 18.364 19.000 0.244 0.000 0.815 255 A HN 0.631 nan 8.150 nan 0.000 0.443 256 R N -0.271 120.188 120.500 -0.068 0.000 2.070 256 R HA -0.203 4.136 4.340 -0.002 0.000 0.233 256 R C 2.142 178.395 176.300 -0.079 0.000 1.137 256 R CA 1.895 57.910 56.100 -0.142 0.000 0.945 256 R CB -0.444 29.782 30.300 -0.123 0.000 0.845 256 R HN 0.608 nan 8.270 nan 0.000 0.430 257 N N -0.520 118.169 118.700 -0.017 0.000 2.192 257 N HA -0.249 4.490 4.740 -0.002 0.000 0.188 257 N C 1.613 177.141 175.510 0.030 0.000 1.013 257 N CA 1.536 54.588 53.050 0.004 0.000 0.863 257 N CB -0.225 38.279 38.487 0.030 0.000 0.990 257 N HN 0.322 nan 8.380 nan 0.000 0.430 258 Y N 0.484 120.772 120.300 -0.020 0.000 2.206 258 Y HA 0.089 4.638 4.550 -0.002 0.000 0.292 258 Y C 2.075 177.973 175.900 -0.003 0.000 1.123 258 Y CA 1.120 59.221 58.100 0.002 0.000 1.142 258 Y CB -0.585 37.894 38.460 0.032 0.000 1.006 258 Y HN 0.110 nan 8.280 nan 0.000 0.518 259 I N 0.429 120.830 120.570 -0.282 0.000 2.423 259 I HA -0.331 3.838 4.170 -0.002 0.000 0.254 259 I C 1.798 177.736 176.117 -0.299 0.000 1.151 259 I CA 1.534 62.626 61.300 -0.346 0.000 1.421 259 I CB -0.201 37.673 38.000 -0.210 0.000 1.079 259 I HN 0.434 nan 8.210 nan 0.000 0.431 260 Q N -0.447 119.221 119.800 -0.221 0.000 2.488 260 Q HA -0.098 4.241 4.340 -0.002 0.000 0.211 260 Q C 1.930 177.838 176.000 -0.154 0.000 0.967 260 Q CA 1.250 56.958 55.803 -0.159 0.000 0.926 260 Q CB 0.040 28.712 28.738 -0.110 0.000 0.992 260 Q HN 0.564 nan 8.270 nan 0.000 0.506 261 S N -0.594 114.974 115.700 -0.220 0.000 2.593 261 S HA 0.115 4.584 4.470 -0.002 0.000 0.217 261 S C 0.624 175.126 174.600 -0.164 0.000 0.966 261 S CA -0.234 57.868 58.200 -0.163 0.000 0.914 261 S CB 0.020 63.141 63.200 -0.132 0.000 0.776 261 S HN 0.138 nan 8.310 nan 0.000 0.523 262 L N 2.649 123.747 121.223 -0.208 0.000 2.334 262 L HA 0.344 4.683 4.340 -0.002 0.000 0.277 262 L C 0.052 176.873 176.870 -0.082 0.000 1.075 262 L CA -0.664 54.089 54.840 -0.146 0.000 0.804 262 L CB 0.939 42.896 42.059 -0.169 0.000 1.174 262 L HN 0.042 nan 8.230 nan 0.000 0.438 263 T N 2.195 116.720 114.554 -0.049 0.000 2.829 263 T HA 0.039 4.388 4.350 -0.002 0.000 0.293 263 T C 0.138 174.824 174.700 -0.024 0.000 0.970 263 T CA -0.371 61.712 62.100 -0.029 0.000 1.168 263 T CB -0.016 68.844 68.868 -0.014 0.000 0.911 263 T HN 0.475 nan 8.240 nan 0.000 0.535 264 Q N 2.903 122.690 119.800 -0.023 0.000 2.304 264 Q HA 0.232 4.571 4.340 -0.002 0.000 0.301 264 Q C -0.208 175.793 176.000 0.001 0.000 1.063 264 Q CA 0.562 56.357 55.803 -0.013 0.000 0.947 264 Q CB 0.297 29.027 28.738 -0.014 0.000 1.201 264 Q HN 0.609 nan 8.270 nan 0.000 0.389 265 M N 3.557 123.164 119.600 0.013 0.000 2.518 265 M HA 0.476 4.955 4.480 -0.002 0.000 0.300 265 M C -2.383 173.941 176.300 0.039 0.000 1.175 265 M CA -2.111 53.204 55.300 0.026 0.000 0.890 265 M CB 2.479 35.098 32.600 0.033 0.000 1.710 265 M HN 0.438 nan 8.290 nan 0.000 0.453 266 P HA 0.223 nan 4.420 nan 0.000 0.281 266 P C -1.513 175.836 177.300 0.082 0.000 1.264 266 P CA -0.646 62.486 63.100 0.054 0.000 0.824 266 P CB 0.757 32.484 31.700 0.044 0.000 1.092 267 K N 2.058 122.517 120.400 0.099 0.000 2.416 267 K HA 0.141 4.460 4.320 -0.002 0.000 0.283 267 K C 0.250 176.947 176.600 0.161 0.000 1.037 267 K CA -0.057 56.321 56.287 0.152 0.000 0.995 267 K CB -0.019 32.563 32.500 0.136 0.000 0.938 267 K HN 0.412 nan 8.250 nan 0.000 0.475 268 M N 2.844 122.567 119.600 0.206 0.000 2.226 268 M HA -0.004 4.475 4.480 -0.002 0.000 0.324 268 M C 0.720 177.182 176.300 0.271 0.000 1.112 268 M CA -0.175 55.227 55.300 0.171 0.000 1.176 268 M CB 0.326 32.979 32.600 0.087 0.000 1.430 268 M HN 0.585 nan 8.290 nan 0.000 0.462 269 N N 1.155 119.962 118.700 0.179 0.000 2.416 269 N HA 0.006 4.745 4.740 -0.002 0.000 0.265 269 N C 0.008 175.688 175.510 0.283 0.000 1.195 269 N CA 0.263 53.431 53.050 0.197 0.000 0.943 269 N CB 0.353 38.900 38.487 0.100 0.000 1.115 269 N HN 0.441 nan 8.380 nan 0.000 0.481 270 F N 2.409 122.394 119.950 0.059 0.000 2.293 270 F HA -0.000 4.526 4.527 -0.002 0.000 0.300 270 F C 2.252 178.136 175.800 0.140 0.000 1.086 270 F CA 0.649 58.728 58.000 0.131 0.000 1.375 270 F CB -0.745 38.384 39.000 0.216 0.000 1.045 270 F HN 0.663 nan 8.300 nan 0.000 0.516 271 A N -0.233 122.740 122.820 0.255 0.000 2.067 271 A HA -0.147 4.172 4.320 -0.002 0.000 0.219 271 A C 1.929 179.558 177.584 0.076 0.000 1.158 271 A CA 1.521 53.650 52.037 0.153 0.000 0.661 271 A CB -0.549 18.514 19.000 0.104 0.000 0.801 271 A HN 0.292 nan 8.150 nan 0.000 0.452 272 N N -0.647 118.076 118.700 0.039 0.000 2.353 272 N HA 0.046 4.785 4.740 -0.002 0.000 0.185 272 N C 1.319 176.753 175.510 -0.126 0.000 1.098 272 N CA 0.889 53.923 53.050 -0.027 0.000 0.872 272 N CB 0.432 38.910 38.487 -0.015 0.000 0.970 272 N HN 0.310 nan 8.380 nan 0.000 0.467 273 V N -0.381 119.391 119.914 -0.237 0.000 2.521 273 V HA 0.101 4.220 4.120 -0.002 0.000 0.239 273 V C 0.318 176.041 176.094 -0.618 0.000 1.053 273 V CA 0.761 62.732 62.300 -0.547 0.000 1.073 273 V CB -0.244 31.011 31.823 -0.945 0.000 0.746 273 V HN -0.003 nan 8.190 nan 0.000 0.476 274 F N 1.289 121.172 119.950 -0.112 0.000 2.660 274 F HA 0.444 4.970 4.527 -0.002 0.000 0.342 274 F C 0.404 176.177 175.800 -0.046 0.000 1.195 274 F CA -0.800 57.148 58.000 -0.088 0.000 1.300 274 F CB -1.132 37.814 39.000 -0.089 0.000 1.616 274 F HN -0.013 nan 8.300 nan 0.000 0.592 275 I N 1.498 122.088 120.570 0.034 0.000 2.742 275 I HA 0.129 4.298 4.170 -0.002 0.000 0.287 275 I C 1.432 177.577 176.117 0.048 0.000 1.186 275 I CA 0.918 62.235 61.300 0.028 0.000 1.417 275 I CB -0.212 37.782 38.000 -0.011 0.000 1.377 275 I HN 0.725 nan 8.210 nan 0.000 0.556 276 G N 3.926 112.755 108.800 0.049 0.000 2.176 276 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.253 276 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.253 276 G C 0.389 175.321 174.900 0.053 0.000 0.979 276 G CA -0.041 45.085 45.100 0.044 0.000 0.641 276 G HN 1.014 nan 8.290 nan 0.000 0.530 277 A N -0.175 122.686 122.820 0.069 0.000 2.313 277 A HA 0.606 4.925 4.320 -0.002 0.000 0.261 277 A C 0.724 178.332 177.584 0.040 0.000 1.090 277 A CA 0.253 52.322 52.037 0.054 0.000 0.807 277 A CB 0.252 19.280 19.000 0.046 0.000 1.055 277 A HN 0.673 nan 8.150 nan 0.000 0.492 278 N N 0.862 119.586 118.700 0.039 0.000 2.365 278 N HA 0.030 4.769 4.740 -0.002 0.000 0.265 278 N C -1.785 173.728 175.510 0.005 0.000 1.288 278 N CA -1.326 51.758 53.050 0.056 0.000 0.869 278 N CB 0.783 39.362 38.487 0.153 0.000 1.071 278 N HN 0.168 nan 8.380 nan 0.000 0.480 279 P HA -0.129 nan 4.420 nan 0.000 0.216 279 P C 1.485 178.782 177.300 -0.005 0.000 1.150 279 P CA 1.114 64.224 63.100 0.018 0.000 0.843 279 P CB 0.259 31.978 31.700 0.031 0.000 0.787 280 L N -1.488 119.748 121.223 0.022 0.000 2.141 280 L HA -0.125 4.214 4.340 -0.002 0.000 0.209 280 L C 2.405 179.133 176.870 -0.236 0.000 1.094 280 L CA 1.368 56.241 54.840 0.056 0.000 0.763 280 L CB -1.008 41.182 42.059 0.217 0.000 0.908 280 L HN -0.022 nan 8.230 nan 0.000 0.437 281 A N -0.284 122.251 122.820 -0.476 0.000 1.897 281 A HA -0.106 4.213 4.320 -0.002 0.000 0.215 281 A C 2.318 179.591 177.584 -0.519 0.000 1.181 281 A CA 1.302 52.784 52.037 -0.925 0.000 0.620 281 A CB -0.641 17.916 19.000 -0.738 0.000 0.821 281 A HN 0.165 nan 8.150 nan 0.000 0.443 282 V N 0.540 120.295 119.914 -0.265 0.000 2.287 282 V HA -0.296 3.823 4.120 -0.002 0.000 0.248 282 V C 2.308 178.340 176.094 -0.104 0.000 1.053 282 V CA 2.570 64.804 62.300 -0.110 0.000 1.027 282 V CB -0.866 30.985 31.823 0.046 0.000 0.646 282 V HN 0.737 nan 8.190 nan 0.000 0.447 283 D N -0.279 120.060 120.400 -0.102 0.000 2.092 283 D HA -0.213 4.426 4.640 -0.002 0.000 0.193 283 D C 2.017 178.240 176.300 -0.128 0.000 0.994 283 D CA 1.507 55.475 54.000 -0.053 0.000 0.828 283 D CB -0.170 40.679 40.800 0.081 0.000 0.963 283 D HN 0.256 nan 8.370 nan 0.000 0.450 284 L N 0.239 121.272 121.223 -0.317 0.000 2.042 284 L HA -0.118 4.221 4.340 -0.002 0.000 0.210 284 L C 2.108 178.816 176.870 -0.271 0.000 1.076 284 L CA 1.500 56.057 54.840 -0.472 0.000 0.749 284 L CB -0.484 41.098 42.059 -0.796 0.000 0.893 284 L HN 0.239 nan 8.230 nan 0.000 0.432 285 L N -0.827 120.241 121.223 -0.259 0.000 2.046 285 L HA -0.223 4.116 4.340 -0.002 0.000 0.208 285 L C 2.505 179.352 176.870 -0.039 0.000 1.077 285 L CA 1.503 56.257 54.840 -0.144 0.000 0.747 285 L CB -0.603 41.345 42.059 -0.185 0.000 0.896 285 L HN 0.356 nan 8.230 nan 0.000 0.432 286 E N 0.038 120.127 120.200 -0.186 0.000 2.204 286 E HA -0.228 4.121 4.350 -0.002 0.000 0.195 286 E C 1.984 178.467 176.600 -0.195 0.000 0.990 286 E CA 1.004 57.137 56.400 -0.444 0.000 0.821 286 E CB 0.054 29.426 29.700 -0.545 0.000 0.750 286 E HN 0.460 nan 8.360 nan 0.000 0.477 287 K N -0.396 119.940 120.400 -0.105 0.000 2.314 287 K HA 0.098 4.417 4.320 -0.002 0.000 0.198 287 K C 1.887 178.496 176.600 0.014 0.000 1.045 287 K CA 0.419 56.690 56.287 -0.028 0.000 0.988 287 K CB 0.226 32.725 32.500 -0.001 0.000 0.783 287 K HN 0.076 nan 8.250 nan 0.000 0.484 288 M N 0.173 119.766 119.600 -0.011 0.000 2.325 288 M HA 0.035 4.514 4.480 -0.002 0.000 0.265 288 M C 0.703 177.023 176.300 0.033 0.000 1.094 288 M CA 0.969 56.279 55.300 0.017 0.000 1.161 288 M CB 0.346 32.920 32.600 -0.043 0.000 1.358 288 M HN -0.023 nan 8.290 nan 0.000 0.446 289 L N 1.448 122.655 121.223 -0.027 0.000 2.934 289 L HA 0.197 4.536 4.340 -0.002 0.000 0.233 289 L C -0.739 176.274 176.870 0.237 0.000 1.358 289 L CA -0.615 54.157 54.840 -0.114 0.000 1.233 289 L CB -0.420 41.583 42.059 -0.093 0.000 1.594 289 L HN -0.054 nan 8.230 nan 0.000 0.439 290 V N 0.780 120.893 119.914 0.332 0.000 2.439 290 V HA 0.065 4.184 4.120 -0.002 0.000 0.282 290 V C 1.062 177.426 176.094 0.450 0.000 1.039 290 V CA -0.449 62.042 62.300 0.317 0.000 0.913 290 V CB 2.269 34.206 31.823 0.189 0.000 0.983 290 V HN 0.364 nan 8.190 nan 0.000 0.460 291 L N 2.969 124.410 121.223 0.363 0.000 2.046 291 L HA 0.001 4.340 4.340 -0.002 0.000 0.208 291 L C 1.295 178.291 176.870 0.209 0.000 1.077 291 L CA 1.677 56.684 54.840 0.278 0.000 0.747 291 L CB -0.314 41.887 42.059 0.236 0.000 0.896 291 L HN 0.765 nan 8.230 nan 0.000 0.432 292 D N -1.244 119.263 120.400 0.179 0.000 2.338 292 D HA -0.003 4.636 4.640 -0.002 0.000 0.255 292 D C 1.435 177.825 176.300 0.150 0.000 1.237 292 D CA 0.730 54.816 54.000 0.144 0.000 0.883 292 D CB 1.224 42.085 40.800 0.102 0.000 1.087 292 D HN 0.353 nan 8.370 nan 0.000 0.485 293 S N 3.003 118.790 115.700 0.144 0.000 2.399 293 S HA -0.210 4.259 4.470 -0.002 0.000 0.231 293 S C 1.277 175.949 174.600 0.120 0.000 1.022 293 S CA 0.827 59.111 58.200 0.140 0.000 0.983 293 S CB -0.008 63.267 63.200 0.125 0.000 0.803 293 S HN 0.434 nan 8.310 nan 0.000 0.480 294 D N 1.847 122.309 120.400 0.104 0.000 2.228 294 D HA -0.041 4.598 4.640 -0.002 0.000 0.203 294 D C 1.691 178.041 176.300 0.084 0.000 0.988 294 D CA 1.159 55.210 54.000 0.085 0.000 0.864 294 D CB -0.156 40.686 40.800 0.070 0.000 0.928 294 D HN 0.593 nan 8.370 nan 0.000 0.469 295 K N -0.300 120.156 120.400 0.094 0.000 2.358 295 K HA 0.155 4.474 4.320 -0.002 0.000 0.197 295 K C 0.549 177.210 176.600 0.101 0.000 1.025 295 K CA -0.231 56.109 56.287 0.088 0.000 1.104 295 K CB 0.815 33.364 32.500 0.082 0.000 0.855 295 K HN -0.014 nan 8.250 nan 0.000 0.531 296 R N 1.204 121.780 120.500 0.126 0.000 2.694 296 R HA 0.138 4.477 4.340 -0.002 0.000 0.268 296 R C 0.266 176.634 176.300 0.114 0.000 1.061 296 R CA -0.176 56.006 56.100 0.138 0.000 1.133 296 R CB 0.531 30.940 30.300 0.182 0.000 1.020 296 R HN 0.096 nan 8.270 nan 0.000 0.475 297 I N 1.662 122.296 120.570 0.106 0.000 2.634 297 I HA -0.030 4.139 4.170 -0.002 0.000 0.284 297 I C 0.653 176.840 176.117 0.116 0.000 1.124 297 I CA 0.258 61.619 61.300 0.102 0.000 1.417 297 I CB 0.890 38.947 38.000 0.094 0.000 1.396 297 I HN 0.715 nan 8.210 nan 0.000 0.571 298 T N 3.751 118.374 114.554 0.115 0.000 2.874 298 T HA 0.434 4.783 4.350 -0.002 0.000 0.281 298 T C 1.071 175.847 174.700 0.127 0.000 0.994 298 T CA -0.182 61.997 62.100 0.131 0.000 1.015 298 T CB 1.663 70.603 68.868 0.121 0.000 1.028 298 T HN 0.708 nan 8.240 nan 0.000 0.523 299 A N 1.369 124.274 122.820 0.140 0.000 1.902 299 A HA 0.163 4.482 4.320 -0.002 0.000 0.217 299 A C 2.643 180.261 177.584 0.056 0.000 1.181 299 A CA 1.849 53.930 52.037 0.072 0.000 0.623 299 A CB -1.558 17.454 19.000 0.019 0.000 0.818 299 A HN 1.267 nan 8.150 nan 0.000 0.443 300 A N -0.723 122.147 122.820 0.083 0.000 1.908 300 A HA -0.234 4.085 4.320 -0.002 0.000 0.218 300 A C 2.118 179.755 177.584 0.089 0.000 1.181 300 A CA 1.813 53.900 52.037 0.083 0.000 0.627 300 A CB -0.568 18.489 19.000 0.094 0.000 0.818 300 A HN 0.650 nan 8.150 nan 0.000 0.445 301 Q N -0.721 119.138 119.800 0.099 0.000 2.119 301 Q HA 0.005 4.344 4.340 -0.002 0.000 0.201 301 Q C 2.389 178.470 176.000 0.135 0.000 0.972 301 Q CA 1.290 57.157 55.803 0.107 0.000 0.847 301 Q CB -0.377 28.425 28.738 0.106 0.000 0.903 301 Q HN 0.682 nan 8.270 nan 0.000 0.433 302 A N 0.835 123.742 122.820 0.146 0.000 1.902 302 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 302 A C 2.035 179.802 177.584 0.305 0.000 1.181 302 A CA 1.056 53.231 52.037 0.230 0.000 0.623 302 A CB -0.721 18.395 19.000 0.193 0.000 0.818 302 A HN 0.317 nan 8.150 nan 0.000 0.443 303 L N -0.924 120.362 121.223 0.104 0.000 2.189 303 L HA -0.217 4.122 4.340 -0.002 0.000 0.214 303 L C 2.655 179.415 176.870 -0.183 0.000 1.097 303 L CA 1.031 55.881 54.840 0.016 0.000 0.764 303 L CB -0.322 41.745 42.059 0.012 0.000 0.900 303 L HN 0.451 nan 8.230 nan 0.000 0.436 304 A N -2.419 120.288 122.820 -0.188 0.000 2.275 304 A HA -0.027 4.292 4.320 -0.002 0.000 0.212 304 A C 0.892 178.478 177.584 0.005 0.000 1.201 304 A CA -0.163 51.681 52.037 -0.321 0.000 0.843 304 A CB -0.560 18.401 19.000 -0.065 0.000 0.873 304 A HN 0.312 nan 8.150 nan 0.000 0.492 305 H N -0.087 119.037 119.070 0.090 0.000 2.707 305 H HA 0.353 4.908 4.556 -0.002 0.000 0.359 305 H C 1.422 176.798 175.328 0.081 0.000 1.113 305 H CA 0.440 56.547 56.048 0.098 0.000 1.422 305 H CB 1.280 31.113 29.762 0.118 0.000 1.443 305 H HN 0.135 nan 8.280 nan 0.000 0.591 306 A N 4.906 127.622 122.820 -0.174 0.000 1.986 306 A HA -0.268 4.051 4.320 -0.002 0.000 0.220 306 A C 2.018 179.686 177.584 0.140 0.000 1.171 306 A CA 1.474 53.499 52.037 -0.019 0.000 0.640 306 A CB -1.004 17.920 19.000 -0.126 0.000 0.811 306 A HN 0.849 nan 8.150 nan 0.000 0.451 307 Y N -0.294 120.088 120.300 0.137 0.000 2.193 307 Y HA -0.208 4.341 4.550 -0.002 0.000 0.285 307 Y C 0.989 176.746 175.900 -0.238 0.000 1.166 307 Y CA 1.482 59.472 58.100 -0.183 0.000 1.181 307 Y CB -0.370 37.761 38.460 -0.548 0.000 0.976 307 Y HN 0.317 nan 8.280 nan 0.000 0.520 308 F N -0.830 119.236 119.950 0.193 0.000 2.660 308 F HA 0.384 4.910 4.527 -0.002 0.000 0.297 308 F C 1.947 177.816 175.800 0.115 0.000 1.132 308 F CA 0.032 58.113 58.000 0.136 0.000 1.372 308 F CB -1.096 38.072 39.000 0.279 0.000 1.003 308 F HN 0.060 nan 8.300 nan 0.000 0.524 309 A N -0.033 122.891 122.820 0.172 0.000 1.958 309 A HA -0.244 4.075 4.320 -0.002 0.000 0.221 309 A C 2.354 179.953 177.584 0.024 0.000 1.178 309 A CA 1.681 53.786 52.037 0.113 0.000 0.642 309 A CB -0.367 18.660 19.000 0.044 0.000 0.816 309 A HN 0.308 nan 8.150 nan 0.000 0.453 310 Q N -1.879 117.873 119.800 -0.079 0.000 2.167 310 Q HA -0.136 4.203 4.340 -0.002 0.000 0.202 310 Q C 1.431 177.100 176.000 -0.553 0.000 0.970 310 Q CA 1.619 57.208 55.803 -0.358 0.000 0.855 310 Q CB -0.207 28.194 28.738 -0.562 0.000 0.911 310 Q HN 0.924 nan 8.270 nan 0.000 0.438 311 Y N -1.920 118.278 120.300 -0.170 0.000 2.498 311 Y HA 0.091 4.640 4.550 -0.002 0.000 0.259 311 Y C 0.730 176.370 175.900 -0.433 0.000 1.086 311 Y CA -0.517 57.332 58.100 -0.419 0.000 1.287 311 Y CB -0.032 37.944 38.460 -0.806 0.000 1.146 311 Y HN 0.102 nan 8.280 nan 0.000 0.523 312 H N 1.960 120.955 119.070 -0.126 0.000 3.046 312 H HA 0.182 4.737 4.556 -0.002 0.000 0.303 312 H C -1.002 174.381 175.328 0.092 0.000 1.002 312 H CA -0.059 56.053 56.048 0.105 0.000 1.460 312 H CB 0.211 30.110 29.762 0.228 0.000 1.493 312 H HN 0.092 nan 8.280 nan 0.000 0.559 313 D N 7.061 127.359 120.400 -0.170 0.000 2.358 313 D HA 0.187 4.826 4.640 -0.002 0.000 0.253 313 D C -2.076 174.103 176.300 -0.202 0.000 1.288 313 D CA -2.130 51.740 54.000 -0.216 0.000 0.950 313 D CB 1.444 42.219 40.800 -0.042 0.000 1.197 313 D HN 0.333 nan 8.370 nan 0.000 0.550 314 P HA -0.081 nan 4.420 nan 0.000 0.223 314 P C 0.220 177.525 177.300 0.008 0.000 1.144 314 P CA 0.780 63.827 63.100 -0.088 0.000 0.783 314 P CB 0.506 32.175 31.700 -0.052 0.000 0.771 315 D N -0.810 119.584 120.400 -0.011 0.000 2.339 315 D HA -0.006 4.633 4.640 -0.002 0.000 0.217 315 D C 0.323 176.641 176.300 0.029 0.000 1.050 315 D CA 0.611 54.620 54.000 0.016 0.000 0.856 315 D CB 0.109 40.911 40.800 0.003 0.000 0.922 315 D HN 0.159 nan 8.370 nan 0.000 0.518 316 D N 0.554 120.980 120.400 0.043 0.000 2.908 316 D HA 0.076 4.715 4.640 -0.002 0.000 0.361 316 D C -0.649 175.708 176.300 0.095 0.000 1.416 316 D CA -0.114 53.917 54.000 0.053 0.000 0.796 316 D CB 0.041 40.869 40.800 0.047 0.000 1.185 316 D HN -0.116 nan 8.370 nan 0.000 0.451 317 E N 1.401 121.670 120.200 0.114 0.000 3.898 317 E HA 0.224 4.573 4.350 -0.002 0.000 0.219 317 E C -2.375 174.325 176.600 0.167 0.000 1.207 317 E CA -1.519 54.973 56.400 0.153 0.000 1.240 317 E CB 1.328 31.134 29.700 0.176 0.000 1.239 317 E HN 0.212 nan 8.360 nan 0.000 0.422 318 P HA -0.022 nan 4.420 nan 0.000 0.271 318 P C 0.332 177.819 177.300 0.313 0.000 1.218 318 P CA -0.176 63.047 63.100 0.204 0.000 0.780 318 P CB 0.976 32.775 31.700 0.165 0.000 0.901 319 V N -0.212 119.842 119.914 0.234 0.000 3.556 319 V HA 0.805 4.924 4.120 -0.002 0.000 0.292 319 V C 0.112 176.317 176.094 0.185 0.000 1.030 319 V CA -0.880 61.531 62.300 0.185 0.000 1.009 319 V CB 0.247 32.126 31.823 0.094 0.000 1.242 319 V HN 0.711 nan 8.190 nan 0.000 0.431 320 A N 0.118 122.859 122.820 -0.132 0.000 2.306 320 A HA 0.629 4.948 4.320 -0.002 0.000 0.330 320 A C -0.291 177.286 177.584 -0.012 0.000 1.146 320 A CA -0.696 51.167 52.037 -0.291 0.000 0.827 320 A CB 0.375 18.846 19.000 -0.883 0.000 1.178 320 A HN 0.943 nan 8.150 nan 0.000 0.490 321 D N 1.370 121.805 120.400 0.058 0.000 2.378 321 D HA 0.296 4.934 4.640 -0.002 0.000 0.238 321 D C -2.264 174.202 176.300 0.277 0.000 1.180 321 D CA -0.527 53.566 54.000 0.155 0.000 0.895 321 D CB -0.027 40.868 40.800 0.158 0.000 1.192 321 D HN 0.194 nan 8.370 nan 0.000 0.438 322 P HA -0.059 nan 4.420 nan 0.000 0.263 322 P C -0.804 176.569 177.300 0.121 0.000 1.175 322 P CA 0.373 63.557 63.100 0.140 0.000 0.761 322 P CB 0.063 31.816 31.700 0.088 0.000 0.794 323 Y N 3.057 123.261 120.300 -0.159 0.000 2.345 323 Y HA 0.268 4.817 4.550 -0.002 0.000 0.331 323 Y C -0.263 175.541 175.900 -0.159 0.000 0.959 323 Y CA -1.254 56.614 58.100 -0.388 0.000 1.204 323 Y CB 0.680 38.813 38.460 -0.545 0.000 1.135 323 Y HN 0.244 nan 8.280 nan 0.000 0.477 324 D N 5.911 126.051 120.400 -0.433 0.000 2.374 324 D HA 0.043 4.682 4.640 -0.002 0.000 0.240 324 D C -0.214 175.791 176.300 -0.492 0.000 1.229 324 D CA 0.075 53.879 54.000 -0.328 0.000 0.895 324 D CB 0.670 41.388 40.800 -0.138 0.000 1.046 324 D HN 0.826 nan 8.370 nan 0.000 0.498 325 Q N 1.702 121.238 119.800 -0.439 0.000 2.211 325 Q HA 0.133 4.472 4.340 -0.002 0.000 0.301 325 Q C 0.672 176.470 176.000 -0.336 0.000 0.884 325 Q CA -0.451 55.116 55.803 -0.394 0.000 1.115 325 Q CB 0.192 28.658 28.738 -0.453 0.000 1.217 325 Q HN 0.281 nan 8.270 nan 0.000 0.451 326 S N 0.492 116.119 115.700 -0.122 0.000 2.447 326 S HA -0.189 4.280 4.470 -0.002 0.000 0.233 326 S C 1.652 176.242 174.600 -0.017 0.000 1.006 326 S CA 0.698 58.855 58.200 -0.073 0.000 0.957 326 S CB -0.923 62.270 63.200 -0.013 0.000 0.773 326 S HN 0.654 nan 8.310 nan 0.000 0.507 327 F N 2.514 122.520 119.950 0.093 0.000 2.236 327 F HA -0.030 4.496 4.527 -0.002 0.000 0.302 327 F C 2.001 177.969 175.800 0.280 0.000 1.073 327 F CA 1.245 59.396 58.000 0.252 0.000 1.336 327 F CB -0.756 38.523 39.000 0.464 0.000 1.040 327 F HN 0.062 nan 8.300 nan 0.000 0.507 328 E N 1.051 120.841 120.200 -0.682 0.000 2.118 328 E HA -0.161 4.188 4.350 -0.002 0.000 0.195 328 E C 2.341 178.881 176.600 -0.100 0.000 0.992 328 E CA 1.495 57.619 56.400 -0.460 0.000 0.804 328 E CB -0.574 28.812 29.700 -0.524 0.000 0.741 328 E HN 0.538 nan 8.360 nan 0.000 0.458 329 S N 0.535 116.197 115.700 -0.064 0.000 2.447 329 S HA -0.058 4.411 4.470 -0.002 0.000 0.233 329 S C 1.058 175.699 174.600 0.068 0.000 1.006 329 S CA 0.408 58.608 58.200 -0.000 0.000 0.957 329 S CB 0.012 63.204 63.200 -0.014 0.000 0.773 329 S HN 0.135 nan 8.310 nan 0.000 0.507 330 R N 1.943 122.531 120.500 0.147 0.000 2.490 330 R HA 0.198 4.537 4.340 -0.002 0.000 0.280 330 R C -1.130 175.325 176.300 0.257 0.000 1.077 330 R CA -0.009 56.187 56.100 0.161 0.000 1.065 330 R CB 0.384 30.757 30.300 0.123 0.000 1.003 330 R HN 0.105 nan 8.270 nan 0.000 0.470 331 D N 3.883 124.364 120.400 0.136 0.000 2.349 331 D HA 0.310 4.949 4.640 -0.002 0.000 0.232 331 D C -0.327 175.988 176.300 0.024 0.000 1.071 331 D CA -0.170 53.932 54.000 0.171 0.000 0.832 331 D CB 1.268 42.130 40.800 0.103 0.000 1.086 331 D HN 0.212 nan 8.370 nan 0.000 0.504 332 L N 0.911 122.129 121.223 -0.009 0.000 2.257 332 L HA 0.530 4.869 4.340 -0.002 0.000 0.257 332 L C 0.021 176.794 176.870 -0.162 0.000 1.033 332 L CA -1.137 53.467 54.840 -0.392 0.000 0.835 332 L CB 1.487 42.812 42.059 -1.222 0.000 1.398 332 L HN 0.044 nan 8.230 nan 0.000 0.429 333 L N 0.852 121.959 121.223 -0.193 0.000 2.439 333 L HA 0.275 4.614 4.340 -0.002 0.000 0.261 333 L C 1.317 178.213 176.870 0.043 0.000 1.153 333 L CA -0.259 54.560 54.840 -0.034 0.000 0.808 333 L CB 0.942 42.965 42.059 -0.059 0.000 1.126 333 L HN 0.553 nan 8.230 nan 0.000 0.460 334 I N 0.504 121.157 120.570 0.139 0.000 2.113 334 I HA -0.357 3.812 4.170 -0.002 0.000 0.242 334 I C 1.699 177.862 176.117 0.075 0.000 1.064 334 I CA 1.480 62.894 61.300 0.190 0.000 1.320 334 I CB -0.230 37.851 38.000 0.135 0.000 1.028 334 I HN 0.778 nan 8.210 nan 0.000 0.406 335 D N 0.585 120.975 120.400 -0.017 0.000 2.149 335 D HA -0.178 4.461 4.640 -0.002 0.000 0.198 335 D C 2.156 178.388 176.300 -0.114 0.000 0.990 335 D CA 1.245 55.196 54.000 -0.082 0.000 0.839 335 D CB -0.161 40.593 40.800 -0.076 0.000 0.948 335 D HN 0.453 nan 8.370 nan 0.000 0.460 336 E N -0.662 119.444 120.200 -0.157 0.000 2.047 336 E HA -0.147 4.202 4.350 -0.002 0.000 0.191 336 E C 2.225 178.663 176.600 -0.270 0.000 0.987 336 E CA 0.698 56.941 56.400 -0.262 0.000 0.799 336 E CB -0.233 29.235 29.700 -0.387 0.000 0.752 336 E HN 0.432 nan 8.360 nan 0.000 0.449 337 W N 1.676 122.902 121.300 -0.122 0.000 2.342 337 W HA -0.168 4.491 4.660 -0.002 0.000 0.297 337 W C 2.489 178.946 176.519 -0.102 0.000 1.213 337 W CA 0.797 58.060 57.345 -0.137 0.000 1.251 337 W CB 0.040 29.498 29.460 -0.003 0.000 1.136 337 W HN 0.027 nan 8.180 nan 0.000 0.526 338 K N 0.131 120.544 120.400 0.022 0.000 2.057 338 K HA -0.181 4.138 4.320 -0.002 0.000 0.206 338 K C 2.314 178.891 176.600 -0.038 0.000 1.050 338 K CA 1.662 57.737 56.287 -0.353 0.000 0.935 338 K CB -0.477 31.559 32.500 -0.772 0.000 0.715 338 K HN -0.019 nan 8.250 nan 0.000 0.439 339 S N 0.777 116.453 115.700 -0.040 0.000 2.368 339 S HA -0.077 4.392 4.470 -0.002 0.000 0.225 339 S C 1.969 176.615 174.600 0.076 0.000 1.030 339 S CA 0.980 59.193 58.200 0.021 0.000 0.999 339 S CB -0.271 62.904 63.200 -0.041 0.000 0.844 339 S HN 0.366 nan 8.310 nan 0.000 0.459 340 L N 0.743 121.969 121.223 0.004 0.000 2.042 340 L HA -0.111 4.228 4.340 -0.002 0.000 0.210 340 L C 2.766 179.806 176.870 0.283 0.000 1.076 340 L CA 1.680 56.530 54.840 0.016 0.000 0.749 340 L CB -1.143 40.690 42.059 -0.377 0.000 0.893 340 L HN 0.353 nan 8.230 nan 0.000 0.432 341 T N -1.524 113.265 114.554 0.392 0.000 2.821 341 T HA -0.225 4.124 4.350 -0.002 0.000 0.267 341 T C 1.684 176.589 174.700 0.342 0.000 1.046 341 T CA 1.183 63.612 62.100 0.548 0.000 1.139 341 T CB -0.323 68.984 68.868 0.732 0.000 0.871 341 T HN 0.266 nan 8.240 nan 0.000 0.454 342 Y N 2.453 122.779 120.300 0.044 0.000 2.145 342 Y HA -0.154 4.395 4.550 -0.001 0.000 0.286 342 Y C 2.062 177.858 175.900 -0.173 0.000 1.145 342 Y CA 1.267 59.135 58.100 -0.388 0.000 1.148 342 Y CB -0.540 37.626 38.460 -0.490 0.000 0.981 342 Y HN 0.120 nan 8.280 nan 0.000 0.507 343 D N 0.051 120.412 120.400 -0.065 0.000 2.158 343 D HA -0.180 4.459 4.640 -0.002 0.000 0.197 343 D C 1.955 178.223 176.300 -0.052 0.000 0.995 343 D CA 1.567 55.520 54.000 -0.079 0.000 0.846 343 D CB -0.104 40.714 40.800 0.030 0.000 0.941 343 D HN 0.507 nan 8.370 nan 0.000 0.456 344 E N 0.111 120.332 120.200 0.034 0.000 2.158 344 E HA -0.039 4.310 4.350 -0.002 0.000 0.191 344 E C 2.413 179.033 176.600 0.033 0.000 0.982 344 E CA 0.111 56.548 56.400 0.062 0.000 0.823 344 E CB 0.035 29.794 29.700 0.097 0.000 0.766 344 E HN 0.168 nan 8.360 nan 0.000 0.468 345 V N 1.948 121.835 119.914 -0.044 0.000 2.307 345 V HA -0.215 3.904 4.120 -0.002 0.000 0.245 345 V C 2.331 178.376 176.094 -0.080 0.000 1.045 345 V CA 1.138 63.402 62.300 -0.060 0.000 1.024 345 V CB -0.296 31.452 31.823 -0.125 0.000 0.651 345 V HN 0.220 nan 8.190 nan 0.000 0.449 346 I N 1.104 121.506 120.570 -0.279 0.000 2.394 346 I HA -0.122 4.047 4.170 -0.002 0.000 0.251 346 I C 2.270 178.342 176.117 -0.074 0.000 1.136 346 I CA 2.085 63.234 61.300 -0.251 0.000 1.425 346 I CB -1.052 36.667 38.000 -0.468 0.000 1.079 346 I HN 0.546 nan 8.210 nan 0.000 0.425 347 S N -0.474 115.209 115.700 -0.030 0.000 2.577 347 S HA 0.057 4.526 4.470 -0.002 0.000 0.219 347 S C 0.513 175.150 174.600 0.061 0.000 0.962 347 S CA -0.577 57.629 58.200 0.009 0.000 0.921 347 S CB -0.814 62.388 63.200 0.003 0.000 0.789 347 S HN 0.192 nan 8.310 nan 0.000 0.497 348 F N 2.812 122.751 119.950 -0.018 0.000 2.538 348 F HA 0.466 4.992 4.527 -0.002 0.000 0.371 348 F C -0.453 175.356 175.800 0.015 0.000 1.087 348 F CA -0.401 57.603 58.000 0.008 0.000 1.250 348 F CB 0.721 39.734 39.000 0.023 0.000 1.110 348 F HN -0.041 nan 8.300 nan 0.000 0.570 349 V N 8.518 127.900 119.914 -0.887 0.000 2.378 349 V HA 0.329 4.448 4.120 -0.002 0.000 0.288 349 V C -1.919 173.518 176.094 -1.096 0.000 1.016 349 V CA -1.762 60.109 62.300 -0.715 0.000 0.840 349 V CB 1.250 32.873 31.823 -0.333 0.000 0.994 349 V HN 0.693 nan 8.190 nan 0.000 0.431 350 P HA 0.193 nan 4.420 nan 0.000 0.268 350 P C -2.458 174.727 177.300 -0.191 0.000 1.208 350 P CA -0.726 62.169 63.100 -0.342 0.000 0.777 350 P CB -0.202 31.489 31.700 -0.014 0.000 0.875 351 P HA 0.308 nan 4.420 nan 0.000 0.276 351 P C -2.301 174.992 177.300 -0.013 0.000 1.252 351 P CA -1.221 61.866 63.100 -0.022 0.000 0.802 351 P CB -0.686 31.039 31.700 0.040 0.000 1.035 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 352 P CB 0.000 31.692 31.700 -0.013 0.000 0.726