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 2cer_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYSFPNSFRF GWSQAGFQSE MGTPGSEDPN TDWYKWVHDP ENMAAGLVSG DATA SEQUENCE DLPENGPGYW GNYKTFHDNA QKMGLKIARL NVEWSRIFPN PLPRPQNFDE DATA SEQUENCE SKQDVTEVEI NENELKRLDE YANKDALNHY REIFKDLKSR GLYFILNMYH DATA SEQUENCE WPLPLWLHDP IRVRRGDFTG PSGWLSTRTV YEFARFSAYI AWKFDDLVDE DATA SEQUENCE YSTMNEPNVV GGLGYVGVKS GFPPGYLSFE LSRRAMYNII QAHARAYDGI DATA SEQUENCE KSVSKKPVGI IYANSSFQPL TDKDMEAVEM AENDNRWWFF DAIIRGEITR DATA SEQUENCE GNEKIVRDDL KGRLDWIGVN YYTRTVVKRT EKGYVSLGGY GHGCERNSVS DATA SEQUENCE LAGLPTSDFG WEFFPEGLYD VLTKYWNRYH LYMYVTENGI ADDADYQRPY DATA SEQUENCE YLVSHVYQVH RAINSGADVR GYLHWSLADN YEWASGFSMR FGLLKVDYNT DATA SEQUENCE KRLYWRPSAL VYREIATNGA ITDEIEHLNS VPPVKPLRH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.887 176.300 -0.689 0.000 1.140 1 M CA 0.000 55.084 55.300 -0.360 0.000 0.988 1 M CB 0.000 32.490 32.600 -0.183 0.000 1.302 2 Y N 1.651 121.838 120.300 -0.189 0.000 2.447 2 Y HA 0.495 5.046 4.550 0.000 0.000 0.325 2 Y C -0.039 175.664 175.900 -0.329 0.000 0.976 2 Y CA -0.506 57.268 58.100 -0.543 0.000 1.280 2 Y CB 1.945 39.972 38.460 -0.723 0.000 1.104 2 Y HN 0.452 nan 8.280 nan 0.000 0.486 3 S N 3.711 119.389 115.700 -0.036 0.000 2.525 3 S HA 0.553 5.023 4.470 0.000 0.000 0.278 3 S C -0.641 174.011 174.600 0.088 0.000 1.234 3 S CA -0.505 57.766 58.200 0.119 0.000 1.058 3 S CB 0.401 63.655 63.200 0.090 0.000 0.983 3 S HN 0.381 nan 8.310 nan 0.000 0.495 4 F N 2.440 122.480 119.950 0.150 0.000 2.440 4 F HA 0.453 4.980 4.527 0.000 0.000 0.328 4 F C -1.853 173.954 175.800 0.013 0.000 1.070 4 F CA -2.165 55.825 58.000 -0.016 0.000 1.011 4 F CB 0.399 39.285 39.000 -0.190 0.000 1.226 4 F HN 0.335 nan 8.300 nan 0.000 0.491 5 P HA 0.028 nan 4.420 nan 0.000 0.267 5 P C 0.271 177.678 177.300 0.179 0.000 1.200 5 P CA 0.082 63.255 63.100 0.122 0.000 0.772 5 P CB 0.524 32.283 31.700 0.099 0.000 0.855 6 N N 0.657 119.429 118.700 0.119 0.000 2.334 6 N HA -0.136 4.604 4.740 0.000 0.000 0.187 6 N C 1.323 176.892 175.510 0.098 0.000 1.016 6 N CA 1.695 54.812 53.050 0.111 0.000 0.879 6 N CB -0.215 38.314 38.487 0.070 0.000 0.965 6 N HN 0.504 nan 8.380 nan 0.000 0.438 7 S N -0.562 115.184 115.700 0.077 0.000 2.486 7 S HA 0.054 4.524 4.470 0.000 0.000 0.220 7 S C 0.609 175.207 174.600 -0.004 0.000 1.011 7 S CA -0.540 57.666 58.200 0.011 0.000 0.921 7 S CB -0.385 62.795 63.200 -0.033 0.000 0.785 7 S HN 0.173 nan 8.310 nan 0.000 0.517 8 F N 3.675 123.580 119.950 -0.076 0.000 2.607 8 F HA 0.312 4.839 4.527 0.000 0.000 0.374 8 F C 0.683 176.370 175.800 -0.189 0.000 1.104 8 F CA -0.077 57.842 58.000 -0.135 0.000 1.296 8 F CB 0.429 39.390 39.000 -0.066 0.000 1.085 8 F HN 0.039 nan 8.300 nan 0.000 0.584 9 R N 5.333 125.481 120.500 -0.587 0.000 2.670 9 R HA 0.448 4.788 4.340 0.000 0.000 0.289 9 R C -1.644 174.378 176.300 -0.463 0.000 0.965 9 R CA -0.876 55.024 56.100 -0.333 0.000 0.899 9 R CB 1.610 31.762 30.300 -0.247 0.000 1.173 9 R HN 0.450 nan 8.270 nan 0.000 0.456 10 F N 0.546 120.534 119.950 0.063 0.000 2.420 10 F HA 0.674 5.202 4.527 0.000 0.000 0.342 10 F C 1.035 176.943 175.800 0.181 0.000 1.113 10 F CA 0.071 58.182 58.000 0.186 0.000 1.059 10 F CB 2.086 41.155 39.000 0.116 0.000 1.128 10 F HN 0.695 nan 8.300 nan 0.000 0.475 11 G N 1.777 110.883 108.800 0.510 0.000 2.791 11 G HA2 0.452 4.412 3.960 0.000 0.000 0.158 11 G HA3 0.452 4.412 3.960 0.000 0.000 0.158 11 G C -2.205 173.095 174.900 0.668 0.000 1.193 11 G CA -0.490 44.923 45.100 0.523 0.000 1.032 11 G HN 0.740 nan 8.290 nan 0.000 0.557 12 W N -0.191 121.233 121.300 0.207 0.000 3.074 12 W HA 0.831 5.491 4.660 0.000 0.000 0.332 12 W C -1.042 175.533 176.519 0.094 0.000 1.253 12 W CA -0.869 56.572 57.345 0.159 0.000 1.180 12 W CB 1.296 30.836 29.460 0.134 0.000 1.445 12 W HN 0.570 nan 8.180 nan 0.000 0.573 13 S N 1.530 117.282 115.700 0.086 0.000 2.568 13 S HA 0.654 5.124 4.470 0.000 0.000 0.302 13 S C -1.359 173.156 174.600 -0.141 0.000 1.082 13 S CA -0.735 57.465 58.200 0.000 0.000 1.009 13 S CB 1.817 65.228 63.200 0.351 0.000 1.069 13 S HN 0.548 nan 8.310 nan 0.000 0.500 14 Q N 0.318 120.056 119.800 -0.103 0.000 2.426 14 Q HA 0.678 5.018 4.340 0.000 0.000 0.278 14 Q C -1.996 174.029 176.000 0.041 0.000 1.007 14 Q CA -0.684 54.985 55.803 -0.224 0.000 0.850 14 Q CB 1.768 30.459 28.738 -0.078 0.000 1.427 14 Q HN 0.800 nan 8.270 nan 0.000 0.391 15 A N 1.076 123.907 122.820 0.018 0.000 2.340 15 A HA 0.725 5.045 4.320 0.000 0.000 0.331 15 A C 0.697 178.296 177.584 0.026 0.000 1.140 15 A CA 0.099 52.071 52.037 -0.109 0.000 0.801 15 A CB 1.184 19.835 19.000 -0.580 0.000 1.234 15 A HN 0.935 nan 8.150 nan 0.000 0.469 16 G N 0.185 109.081 108.800 0.160 0.000 2.433 16 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 16 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 16 G C 1.242 176.280 174.900 0.231 0.000 1.186 16 G CA 1.452 46.727 45.100 0.292 0.000 0.779 16 G HN 0.767 nan 8.290 nan 0.000 0.543 17 F N 1.322 121.305 119.950 0.054 0.000 2.269 17 F HA 0.002 4.529 4.527 0.000 0.000 0.301 17 F C 2.820 178.525 175.800 -0.160 0.000 1.082 17 F CA 1.662 59.653 58.000 -0.015 0.000 1.360 17 F CB 0.005 39.024 39.000 0.032 0.000 1.041 17 F HN 0.202 nan 8.300 nan 0.000 0.512 18 Q N -1.252 118.396 119.800 -0.254 0.000 2.163 18 Q HA -0.046 4.294 4.340 0.000 0.000 0.198 18 Q C 2.000 177.946 176.000 -0.089 0.000 0.954 18 Q CA 1.493 57.102 55.803 -0.324 0.000 0.851 18 Q CB 0.088 28.634 28.738 -0.320 0.000 0.928 18 Q HN 0.275 nan 8.270 nan 0.000 0.459 19 S N -0.263 115.429 115.700 -0.013 0.000 2.524 19 S HA 0.055 4.525 4.470 0.000 0.000 0.222 19 S C 1.280 175.974 174.600 0.157 0.000 1.040 19 S CA -0.130 58.121 58.200 0.084 0.000 0.915 19 S CB 0.416 63.613 63.200 -0.005 0.000 0.831 19 S HN 0.255 nan 8.310 nan 0.000 0.492 20 E N 1.280 121.581 120.200 0.168 0.000 2.028 20 E HA 0.060 4.410 4.350 0.000 0.000 0.190 20 E C 0.377 177.069 176.600 0.152 0.000 0.984 20 E CA 0.672 57.230 56.400 0.263 0.000 0.800 20 E CB -0.039 29.814 29.700 0.256 0.000 0.758 20 E HN 0.418 nan 8.360 nan 0.000 0.448 21 M N -0.651 118.961 119.600 0.021 0.000 2.226 21 M HA 0.146 4.626 4.480 0.000 0.000 0.324 21 M C 0.992 177.328 176.300 0.060 0.000 1.112 21 M CA 1.095 56.389 55.300 -0.011 0.000 1.176 21 M CB 1.009 33.560 32.600 -0.081 0.000 1.430 21 M HN 0.387 nan 8.290 nan 0.000 0.462 22 G N -0.069 108.766 108.800 0.057 0.000 3.134 22 G HA2 -0.151 3.809 3.960 0.000 0.000 0.195 22 G HA3 -0.151 3.809 3.960 0.000 0.000 0.195 22 G C 0.049 174.996 174.900 0.077 0.000 1.054 22 G CA -0.100 45.046 45.100 0.077 0.000 0.828 22 G HN 0.767 nan 8.290 nan 0.000 0.462 23 T N 1.877 116.489 114.554 0.097 0.000 2.780 23 T HA 0.594 4.945 4.350 0.000 0.000 0.294 23 T C -2.548 172.197 174.700 0.076 0.000 0.949 23 T CA -1.520 60.635 62.100 0.092 0.000 1.074 23 T CB 1.739 70.680 68.868 0.121 0.000 0.910 23 T HN 0.115 nan 8.240 nan 0.000 0.501 24 P HA 0.191 nan 4.420 nan 0.000 0.261 24 P C 1.238 178.574 177.300 0.059 0.000 1.165 24 P CA 1.316 64.443 63.100 0.046 0.000 0.759 24 P CB 0.067 31.790 31.700 0.039 0.000 0.772 25 G N 2.177 111.000 108.800 0.037 0.000 2.259 25 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 25 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 25 G C 1.073 175.968 174.900 -0.008 0.000 1.001 25 G CA 0.371 45.500 45.100 0.047 0.000 0.627 25 G HN 0.607 nan 8.290 nan 0.000 0.501 26 S N 0.199 115.861 115.700 -0.064 0.000 2.558 26 S HA 0.359 4.829 4.470 0.000 0.000 0.217 26 S C 0.541 174.874 174.600 -0.445 0.000 0.975 26 S CA 0.772 58.738 58.200 -0.389 0.000 0.912 26 S CB 0.350 63.467 63.200 -0.138 0.000 0.776 26 S HN 0.462 nan 8.310 nan 0.000 0.526 27 E N 2.747 122.813 120.200 -0.223 0.000 2.480 27 E HA 0.262 4.612 4.350 0.000 0.000 0.258 27 E C -0.676 175.777 176.600 -0.245 0.000 0.984 27 E CA 0.333 56.634 56.400 -0.165 0.000 0.930 27 E CB 0.294 29.944 29.700 -0.083 0.000 0.936 27 E HN 0.250 nan 8.360 nan 0.000 0.466 28 D N 4.494 124.749 120.400 -0.241 0.000 2.446 28 D HA 0.207 4.847 4.640 0.000 0.000 0.251 28 D C -2.179 173.843 176.300 -0.463 0.000 1.137 28 D CA -2.394 51.456 54.000 -0.251 0.000 0.890 28 D CB 1.176 41.894 40.800 -0.137 0.000 1.071 28 D HN 0.106 nan 8.370 nan 0.000 0.528 29 P HA 0.130 nan 4.420 nan 0.000 0.249 29 P C -0.246 176.743 177.300 -0.519 0.000 1.229 29 P CA 0.162 62.506 63.100 -1.261 0.000 0.788 29 P CB -0.073 31.148 31.700 -0.798 0.000 1.072 30 N N 0.204 118.769 118.700 -0.225 0.000 2.466 30 N HA 0.077 4.818 4.740 0.000 0.000 0.251 30 N C -0.051 175.470 175.510 0.019 0.000 1.164 30 N CA -0.051 52.970 53.050 -0.049 0.000 0.888 30 N CB 0.045 38.538 38.487 0.009 0.000 1.177 30 N HN 0.174 nan 8.380 nan 0.000 0.498 31 T N -3.376 111.224 114.554 0.076 0.000 2.916 31 T HA 0.179 4.529 4.350 0.000 0.000 0.292 31 T C 0.809 175.579 174.700 0.115 0.000 1.055 31 T CA -0.952 61.209 62.100 0.102 0.000 1.009 31 T CB 1.716 70.689 68.868 0.175 0.000 1.118 31 T HN -0.019 nan 8.240 nan 0.000 0.497 32 D N 0.552 120.972 120.400 0.033 0.000 2.104 32 D HA -0.182 4.458 4.640 0.000 0.000 0.194 32 D C 1.468 177.794 176.300 0.043 0.000 0.994 32 D CA 1.300 55.270 54.000 -0.049 0.000 0.830 32 D CB -0.713 39.971 40.800 -0.193 0.000 0.959 32 D HN 0.735 nan 8.370 nan 0.000 0.452 33 W N 0.059 121.341 121.300 -0.030 0.000 2.338 33 W HA -0.171 4.489 4.660 0.000 0.000 0.304 33 W C 2.493 179.161 176.519 0.249 0.000 1.212 33 W CA 1.225 58.549 57.345 -0.036 0.000 1.264 33 W CB -0.716 28.409 29.460 -0.558 0.000 1.142 33 W HN 0.016 nan 8.180 nan 0.000 0.512 34 Y N 1.336 121.888 120.300 0.420 0.000 2.128 34 Y HA -0.333 4.218 4.550 0.000 0.000 0.284 34 Y C 2.580 178.758 175.900 0.463 0.000 1.154 34 Y CA 2.610 61.044 58.100 0.556 0.000 1.149 34 Y CB -0.659 38.025 38.460 0.374 0.000 0.976 34 Y HN -0.122 nan 8.280 nan 0.000 0.505 35 K N -0.237 120.452 120.400 0.483 0.000 2.057 35 K HA -0.253 4.067 4.320 0.000 0.000 0.207 35 K C 2.306 179.056 176.600 0.249 0.000 1.049 35 K CA 1.656 58.125 56.287 0.304 0.000 0.931 35 K CB -0.859 31.756 32.500 0.192 0.000 0.714 35 K HN 0.633 nan 8.250 nan 0.000 0.440 36 W N 1.851 123.171 121.300 0.035 0.000 2.338 36 W HA -0.213 4.448 4.660 0.000 0.000 0.304 36 W C 1.568 178.101 176.519 0.023 0.000 1.212 36 W CA 2.192 59.497 57.345 -0.068 0.000 1.264 36 W CB -0.112 29.168 29.460 -0.301 0.000 1.142 36 W HN 0.089 nan 8.180 nan 0.000 0.512 37 V N -1.875 118.210 119.914 0.286 0.000 3.306 37 V HA -0.090 4.030 4.120 0.000 0.000 0.264 37 V C 1.308 177.344 176.094 -0.097 0.000 1.149 37 V CA 1.752 64.154 62.300 0.170 0.000 1.143 37 V CB -1.067 31.032 31.823 0.461 0.000 0.767 37 V HN 0.090 nan 8.190 nan 0.000 0.476 38 H N 0.147 119.175 119.070 -0.071 0.000 2.551 38 H HA 0.313 4.869 4.556 0.000 0.000 0.271 38 H C 0.504 175.774 175.328 -0.098 0.000 0.984 38 H CA 0.184 56.168 56.048 -0.106 0.000 1.164 38 H CB 0.078 29.759 29.762 -0.135 0.000 1.437 38 H HN 0.581 nan 8.280 nan 0.000 0.550 39 D N 0.907 121.273 120.400 -0.056 0.000 2.371 39 D HA -0.004 4.637 4.640 0.000 0.000 0.256 39 D C -1.527 174.693 176.300 -0.134 0.000 1.193 39 D CA -1.654 52.274 54.000 -0.119 0.000 0.881 39 D CB 1.341 41.987 40.800 -0.256 0.000 1.143 39 D HN -0.008 nan 8.370 nan 0.000 0.473 40 P HA -0.184 nan 4.420 nan 0.000 0.215 40 P C 0.696 177.936 177.300 -0.100 0.000 1.157 40 P CA 1.347 64.402 63.100 -0.074 0.000 0.874 40 P CB 0.172 31.844 31.700 -0.046 0.000 0.790 41 E N -1.111 119.015 120.200 -0.123 0.000 2.072 41 E HA -0.153 4.197 4.350 0.000 0.000 0.191 41 E C 1.886 178.380 176.600 -0.177 0.000 0.985 41 E CA 0.829 57.152 56.400 -0.129 0.000 0.801 41 E CB -0.472 29.154 29.700 -0.123 0.000 0.750 41 E HN 0.210 nan 8.360 nan 0.000 0.452 42 N N 0.485 119.015 118.700 -0.284 0.000 2.149 42 N HA -0.142 4.598 4.740 0.000 0.000 0.188 42 N C 1.736 177.116 175.510 -0.218 0.000 1.019 42 N CA 1.156 53.986 53.050 -0.368 0.000 0.857 42 N CB -0.110 37.957 38.487 -0.700 0.000 0.997 42 N HN 0.195 nan 8.380 nan 0.000 0.426 43 M N 0.170 119.668 119.600 -0.170 0.000 2.099 43 M HA -0.041 4.440 4.480 0.000 0.000 0.262 43 M C 2.161 178.419 176.300 -0.071 0.000 1.067 43 M CA 1.342 56.580 55.300 -0.103 0.000 1.124 43 M CB -0.228 32.319 32.600 -0.088 0.000 1.353 43 M HN 0.131 nan 8.290 nan 0.000 0.410 44 A N 0.205 122.982 122.820 -0.071 0.000 1.972 44 A HA -0.038 4.282 4.320 0.000 0.000 0.219 44 A C 2.230 179.787 177.584 -0.044 0.000 1.169 44 A CA 1.806 53.813 52.037 -0.049 0.000 0.635 44 A CB -0.793 18.178 19.000 -0.047 0.000 0.810 44 A HN 0.526 nan 8.150 nan 0.000 0.446 45 A N -1.832 120.952 122.820 -0.060 0.000 2.119 45 A HA 0.365 4.685 4.320 0.000 0.000 0.217 45 A C 1.976 179.547 177.584 -0.022 0.000 1.153 45 A CA 1.363 53.373 52.037 -0.044 0.000 0.692 45 A CB -0.926 18.036 19.000 -0.062 0.000 0.799 45 A HN 1.894 nan 8.150 nan 0.000 0.458 46 G N -1.271 107.515 108.800 -0.023 0.000 2.148 46 G HA2 -0.278 3.682 3.960 0.000 0.000 0.254 46 G HA3 -0.278 3.682 3.960 0.000 0.000 0.254 46 G C 0.785 175.703 174.900 0.030 0.000 0.981 46 G CA 0.556 45.658 45.100 0.005 0.000 0.670 46 G HN 0.426 nan 8.290 nan 0.000 0.528 47 L N -0.414 120.815 121.223 0.010 0.000 2.109 47 L HA 0.177 4.517 4.340 0.000 0.000 0.207 47 L C 1.753 178.698 176.870 0.125 0.000 1.086 47 L CA 1.560 56.442 54.840 0.070 0.000 0.760 47 L CB -0.258 41.814 42.059 0.023 0.000 0.910 47 L HN 0.486 nan 8.230 nan 0.000 0.437 48 V N -4.652 115.286 119.914 0.040 0.000 2.815 48 V HA 0.347 4.467 4.120 0.000 0.000 0.314 48 V C 1.094 177.214 176.094 0.044 0.000 1.064 48 V CA -0.223 62.131 62.300 0.089 0.000 0.952 48 V CB 1.616 33.474 31.823 0.059 0.000 1.020 48 V HN 0.171 nan 8.190 nan 0.000 0.439 49 S N 1.191 116.920 115.700 0.048 0.000 2.423 49 S HA 0.200 4.670 4.470 0.000 0.000 0.231 49 S C 1.687 176.285 174.600 -0.004 0.000 1.014 49 S CA 1.444 59.649 58.200 0.010 0.000 0.965 49 S CB -0.269 62.912 63.200 -0.031 0.000 0.785 49 S HN 2.735 nan 8.310 nan 0.000 0.495 50 G N 0.629 109.422 108.800 -0.011 0.000 2.232 50 G HA2 -0.183 3.777 3.960 0.000 0.000 0.226 50 G HA3 -0.183 3.777 3.960 0.000 0.000 0.226 50 G C -0.395 174.489 174.900 -0.027 0.000 0.996 50 G CA 0.026 45.106 45.100 -0.034 0.000 0.626 50 G HN 0.553 nan 8.290 nan 0.000 0.509 51 D N 0.723 121.132 120.400 0.015 0.000 2.399 51 D HA 0.564 5.204 4.640 0.000 0.000 0.241 51 D C 0.730 177.066 176.300 0.060 0.000 1.133 51 D CA 0.382 54.427 54.000 0.076 0.000 0.890 51 D CB 0.953 41.771 40.800 0.030 0.000 1.201 51 D HN 0.368 nan 8.370 nan 0.000 0.432 52 L N 3.214 124.423 121.223 -0.024 0.000 2.365 52 L HA 0.304 4.644 4.340 0.000 0.000 0.273 52 L C -1.516 175.064 176.870 -0.485 0.000 1.000 52 L CA -1.778 52.875 54.840 -0.312 0.000 0.819 52 L CB 2.577 44.474 42.059 -0.270 0.000 1.284 52 L HN 0.189 nan 8.230 nan 0.000 0.418 53 P HA -0.164 nan 4.420 nan 0.000 0.225 53 P C 0.747 177.852 177.300 -0.326 0.000 1.148 53 P CA 1.011 63.449 63.100 -1.104 0.000 0.779 53 P CB 0.179 31.022 31.700 -1.428 0.000 0.780 54 E N 0.376 120.510 120.200 -0.111 0.000 2.482 54 E HA -0.105 4.246 4.350 0.000 0.000 0.196 54 E C 0.408 177.023 176.600 0.025 0.000 1.047 54 E CA 0.562 56.974 56.400 0.019 0.000 0.869 54 E CB -1.159 28.617 29.700 0.128 0.000 0.836 54 E HN 0.394 nan 8.360 nan 0.000 0.520 55 N N 0.996 119.716 118.700 0.034 0.000 2.279 55 N HA 0.158 4.899 4.740 0.000 0.000 0.226 55 N C 0.570 175.979 175.510 -0.168 0.000 1.126 55 N CA -0.021 53.012 53.050 -0.028 0.000 0.846 55 N CB 0.955 39.418 38.487 -0.040 0.000 1.050 55 N HN 0.182 nan 8.380 nan 0.000 0.502 56 G N 1.530 110.353 108.800 0.039 0.000 2.489 56 G HA2 0.078 4.038 3.960 0.000 0.000 0.271 56 G HA3 0.078 4.038 3.960 0.000 0.000 0.271 56 G C -1.362 173.702 174.900 0.272 0.000 1.427 56 G CA -0.613 44.576 45.100 0.148 0.000 1.057 56 G HN -0.038 nan 8.290 nan 0.000 0.532 57 P HA 0.072 nan 4.420 nan 0.000 0.236 57 P C 0.977 178.460 177.300 0.306 0.000 1.177 57 P CA 1.131 64.436 63.100 0.342 0.000 0.773 57 P CB 0.255 32.192 31.700 0.395 0.000 0.878 58 G N 0.336 109.285 108.800 0.249 0.000 2.298 58 G HA2 -0.328 3.632 3.960 0.000 0.000 0.287 58 G HA3 -0.328 3.632 3.960 0.000 0.000 0.287 58 G C 0.387 175.415 174.900 0.213 0.000 1.075 58 G CA 0.205 45.434 45.100 0.215 0.000 0.960 58 G HN 0.270 nan 8.290 nan 0.000 0.502 59 Y N -0.936 119.341 120.300 -0.039 0.000 2.274 59 Y HA -0.058 4.492 4.550 0.000 0.000 0.290 59 Y C 2.360 178.274 175.900 0.023 0.000 1.145 59 Y CA 2.059 59.936 58.100 -0.371 0.000 1.203 59 Y CB -0.171 37.958 38.460 -0.551 0.000 0.984 59 Y HN 0.565 nan 8.280 nan 0.000 0.533 60 W N 0.681 121.933 121.300 -0.080 0.000 2.317 60 W HA -0.253 4.407 4.660 0.000 0.000 0.318 60 W C 2.172 178.757 176.519 0.109 0.000 1.227 60 W CA 2.103 59.388 57.345 -0.099 0.000 1.269 60 W CB -0.802 28.564 29.460 -0.157 0.000 1.155 60 W HN 0.254 nan 8.180 nan 0.000 0.484 61 G N -0.594 108.326 108.800 0.199 0.000 2.426 61 G HA2 -0.194 3.767 3.960 0.000 0.000 0.214 61 G HA3 -0.194 3.767 3.960 0.000 0.000 0.214 61 G C 1.019 175.894 174.900 -0.041 0.000 1.156 61 G CA 0.516 45.678 45.100 0.104 0.000 0.802 61 G HN 0.156 nan 8.290 nan 0.000 0.534 62 N N 0.362 119.045 118.700 -0.028 0.000 2.251 62 N HA 0.078 4.818 4.740 0.000 0.000 0.217 62 N C 1.391 176.825 175.510 -0.126 0.000 1.124 62 N CA -0.215 52.801 53.050 -0.057 0.000 0.843 62 N CB 0.027 38.603 38.487 0.149 0.000 1.024 62 N HN 0.614 nan 8.380 nan 0.000 0.501 63 Y N 0.737 120.784 120.300 -0.422 0.000 2.298 63 Y HA -0.066 4.484 4.550 0.000 0.000 0.287 63 Y C 1.791 177.404 175.900 -0.479 0.000 1.164 63 Y CA 0.888 58.542 58.100 -0.744 0.000 1.229 63 Y CB -0.471 37.258 38.460 -1.218 0.000 0.977 63 Y HN -0.121 nan 8.280 nan 0.000 0.538 64 K N 0.252 120.255 120.400 -0.662 0.000 2.062 64 K HA -0.086 4.235 4.320 0.000 0.000 0.205 64 K C 2.038 178.592 176.600 -0.077 0.000 1.051 64 K CA 1.756 57.861 56.287 -0.304 0.000 0.941 64 K CB -0.389 31.884 32.500 -0.378 0.000 0.719 64 K HN 0.375 nan 8.250 nan 0.000 0.440 65 T N 1.328 115.845 114.554 -0.062 0.000 2.684 65 T HA -0.156 4.194 4.350 0.000 0.000 0.267 65 T C 1.618 176.355 174.700 0.062 0.000 1.036 65 T CA 1.421 63.527 62.100 0.010 0.000 1.148 65 T CB -0.389 68.481 68.868 0.003 0.000 0.863 65 T HN 0.043 nan 8.240 nan 0.000 0.436 66 F N 1.385 121.277 119.950 -0.097 0.000 2.065 66 F HA -0.116 4.411 4.527 0.000 0.000 0.298 66 F C 2.442 178.220 175.800 -0.037 0.000 1.112 66 F CA 1.356 59.309 58.000 -0.079 0.000 1.212 66 F CB -0.902 38.147 39.000 0.082 0.000 0.975 66 F HN 0.409 nan 8.300 nan 0.000 0.476 67 H N -1.460 117.808 119.070 0.330 0.000 2.389 67 H HA -0.133 4.423 4.556 0.000 0.000 0.299 67 H C 1.790 177.200 175.328 0.136 0.000 1.081 67 H CA 0.726 56.930 56.048 0.260 0.000 1.345 67 H CB -0.123 29.816 29.762 0.296 0.000 1.393 67 H HN 0.124 nan 8.280 nan 0.000 0.520 68 D N 0.531 121.052 120.400 0.202 0.000 2.103 68 D HA -0.168 4.472 4.640 0.000 0.000 0.190 68 D C 1.904 178.279 176.300 0.124 0.000 0.997 68 D CA 0.984 55.059 54.000 0.124 0.000 0.833 68 D CB -0.363 40.478 40.800 0.068 0.000 0.961 68 D HN 0.335 nan 8.370 nan 0.000 0.447 69 N N 0.425 119.182 118.700 0.095 0.000 2.120 69 N HA -0.125 4.615 4.740 0.000 0.000 0.188 69 N C 1.759 177.288 175.510 0.032 0.000 1.024 69 N CA 1.234 54.359 53.050 0.125 0.000 0.852 69 N CB -0.229 38.233 38.487 -0.043 0.000 1.003 69 N HN 0.126 nan 8.380 nan 0.000 0.424 70 A N 1.119 123.892 122.820 -0.078 0.000 1.933 70 A HA -0.202 4.118 4.320 0.000 0.000 0.218 70 A C 2.200 179.833 177.584 0.081 0.000 1.175 70 A CA 1.447 53.425 52.037 -0.099 0.000 0.628 70 A CB -0.606 18.295 19.000 -0.164 0.000 0.814 70 A HN 0.383 nan 8.150 nan 0.000 0.444 71 Q N -0.280 119.599 119.800 0.132 0.000 2.083 71 Q HA -0.149 4.191 4.340 0.000 0.000 0.198 71 Q C 1.926 178.001 176.000 0.125 0.000 0.969 71 Q CA 1.531 57.414 55.803 0.133 0.000 0.838 71 Q CB -0.114 28.701 28.738 0.128 0.000 0.900 71 Q HN 0.673 nan 8.270 nan 0.000 0.436 72 K N 0.184 120.678 120.400 0.157 0.000 2.103 72 K HA -0.162 4.158 4.320 0.000 0.000 0.207 72 K C 1.898 178.654 176.600 0.260 0.000 1.048 72 K CA 1.480 57.880 56.287 0.188 0.000 0.930 72 K CB -0.175 32.465 32.500 0.234 0.000 0.716 72 K HN 0.303 nan 8.250 nan 0.000 0.444 73 M N -0.013 119.751 119.600 0.273 0.000 2.659 73 M HA -0.006 4.474 4.480 0.000 0.000 0.243 73 M C 0.352 176.672 176.300 0.033 0.000 1.111 73 M CA 0.827 56.236 55.300 0.182 0.000 1.070 73 M CB 0.200 32.760 32.600 -0.067 0.000 1.525 73 M HN 0.408 nan 8.290 nan 0.000 0.517 74 G N 1.464 110.301 108.800 0.061 0.000 2.160 74 G HA2 -0.245 3.715 3.960 0.000 0.000 0.251 74 G HA3 -0.245 3.715 3.960 0.000 0.000 0.251 74 G C -0.094 174.833 174.900 0.045 0.000 1.008 74 G CA 0.042 45.166 45.100 0.041 0.000 0.724 74 G HN 0.473 nan 8.290 nan 0.000 0.514 75 L N -0.557 120.709 121.223 0.071 0.000 2.397 75 L HA 0.444 4.784 4.340 0.000 0.000 0.271 75 L C 1.198 178.182 176.870 0.190 0.000 1.148 75 L CA -0.328 54.602 54.840 0.149 0.000 0.825 75 L CB 0.868 43.081 42.059 0.257 0.000 1.117 75 L HN -0.090 nan 8.230 nan 0.000 0.456 76 K N 3.373 123.885 120.400 0.186 0.000 2.477 76 K HA 0.465 4.786 4.320 0.000 0.000 0.208 76 K C -0.506 176.167 176.600 0.122 0.000 1.117 76 K CA 0.081 56.453 56.287 0.140 0.000 1.039 76 K CB 1.294 33.857 32.500 0.104 0.000 0.937 76 K HN 0.510 nan 8.250 nan 0.000 0.570 77 I N -0.103 120.544 120.570 0.128 0.000 2.827 77 I HA 0.546 4.716 4.170 0.000 0.000 0.298 77 I C -2.022 174.064 176.117 -0.052 0.000 1.235 77 I CA -0.853 60.477 61.300 0.050 0.000 1.021 77 I CB 2.190 40.164 38.000 -0.043 0.000 1.259 77 I HN -0.032 nan 8.210 nan 0.000 0.427 78 A N 6.394 129.092 122.820 -0.203 0.000 2.517 78 A HA 0.749 5.069 4.320 0.000 0.000 0.297 78 A C -1.573 175.810 177.584 -0.334 0.000 1.050 78 A CA -0.647 51.052 52.037 -0.563 0.000 0.694 78 A CB 1.804 20.268 19.000 -0.893 0.000 1.277 78 A HN 0.640 nan 8.150 nan 0.000 0.400 79 R N 3.393 123.663 120.500 -0.383 0.000 2.476 79 R HA 0.752 5.093 4.340 0.000 0.000 0.305 79 R C -1.523 174.705 176.300 -0.120 0.000 0.965 79 R CA -0.318 55.670 56.100 -0.187 0.000 0.867 79 R CB 0.730 30.964 30.300 -0.110 0.000 1.176 79 R HN 0.993 nan 8.270 nan 0.000 0.447 80 L N 1.348 122.573 121.223 0.003 0.000 2.389 80 L HA 0.670 5.010 4.340 0.000 0.000 0.249 80 L C -1.069 175.894 176.870 0.155 0.000 1.083 80 L CA -1.379 53.526 54.840 0.108 0.000 0.876 80 L CB 1.900 44.042 42.059 0.138 0.000 1.489 80 L HN 0.603 nan 8.230 nan 0.000 0.412 81 N N 0.255 119.102 118.700 0.244 0.000 2.335 81 N HA 0.488 5.228 4.740 0.000 0.000 0.304 81 N C -0.648 175.045 175.510 0.305 0.000 1.135 81 N CA -0.532 52.681 53.050 0.272 0.000 0.817 81 N CB 2.562 41.255 38.487 0.344 0.000 1.294 81 N HN 0.674 nan 8.380 nan 0.000 0.497 82 V N -1.395 118.646 119.914 0.213 0.000 2.649 82 V HA 0.363 4.483 4.120 0.000 0.000 0.292 82 V C 0.295 176.648 176.094 0.431 0.000 1.055 82 V CA -0.537 61.790 62.300 0.044 0.000 1.023 82 V CB 0.671 32.441 31.823 -0.088 0.000 0.992 82 V HN 0.584 nan 8.190 nan 0.000 0.480 83 E N 4.179 124.703 120.200 0.540 0.000 2.052 83 E HA 0.045 4.396 4.350 0.000 0.000 0.283 83 E C 0.358 177.311 176.600 0.588 0.000 1.071 83 E CA -0.298 56.438 56.400 0.560 0.000 0.851 83 E CB 0.845 30.841 29.700 0.494 0.000 1.066 83 E HN 1.014 nan 8.360 nan 0.000 0.396 84 W N 4.224 125.662 121.300 0.230 0.000 2.277 84 W HA -0.352 4.308 4.660 0.000 0.000 0.327 84 W C 1.996 178.579 176.519 0.108 0.000 1.284 84 W CA 2.680 59.886 57.345 -0.231 0.000 1.277 84 W CB -0.861 28.294 29.460 -0.509 0.000 1.141 84 W HN 0.523 nan 8.180 nan 0.000 0.482 85 S N 0.037 115.940 115.700 0.338 0.000 2.419 85 S HA -0.198 4.272 4.470 0.000 0.000 0.235 85 S C 1.950 176.707 174.600 0.263 0.000 1.019 85 S CA 1.439 59.770 58.200 0.218 0.000 0.982 85 S CB -0.611 62.668 63.200 0.131 0.000 0.789 85 S HN 0.419 nan 8.310 nan 0.000 0.490 86 R N 0.257 120.946 120.500 0.315 0.000 2.090 86 R HA 0.140 4.481 4.340 0.000 0.000 0.228 86 R C 2.095 178.576 176.300 0.302 0.000 1.110 86 R CA 1.309 57.568 56.100 0.264 0.000 0.973 86 R CB -0.307 30.177 30.300 0.307 0.000 0.869 86 R HN 0.415 nan 8.270 nan 0.000 0.440 87 I N -0.247 120.565 120.570 0.404 0.000 2.333 87 I HA -0.109 4.062 4.170 0.000 0.000 0.246 87 I C 0.585 176.605 176.117 -0.160 0.000 1.106 87 I CA 1.296 62.723 61.300 0.211 0.000 1.411 87 I CB -0.412 37.849 38.000 0.435 0.000 1.082 87 I HN -0.051 nan 8.210 nan 0.000 0.420 88 F N 2.510 122.741 119.950 0.469 0.000 2.449 88 F HA 0.355 4.882 4.527 0.000 0.000 0.344 88 F C -1.543 174.486 175.800 0.382 0.000 1.180 88 F CA -2.014 56.226 58.000 0.400 0.000 1.209 88 F CB 0.319 39.636 39.000 0.528 0.000 1.440 88 F HN -0.086 nan 8.300 nan 0.000 0.526 89 P HA -0.069 nan 4.420 nan 0.000 0.225 89 P C -0.462 176.973 177.300 0.225 0.000 1.156 89 P CA 0.914 64.175 63.100 0.268 0.000 0.787 89 P CB 0.330 32.117 31.700 0.144 0.000 0.802 90 N N 0.736 119.459 118.700 0.038 0.000 2.370 90 N HA 0.315 5.055 4.740 0.000 0.000 0.303 90 N C -2.708 172.283 175.510 -0.865 0.000 1.103 90 N CA -2.169 50.751 53.050 -0.217 0.000 0.848 90 N CB 0.812 39.259 38.487 -0.066 0.000 1.235 90 N HN -0.027 nan 8.380 nan 0.000 0.496 91 P HA -0.039 nan 4.420 nan 0.000 0.264 91 P C -0.893 175.721 177.300 -1.143 0.000 1.183 91 P CA -0.076 62.194 63.100 -1.382 0.000 0.763 91 P CB 0.574 32.006 31.700 -0.446 0.000 0.807 92 L N 6.077 126.403 121.223 -1.494 0.000 2.334 92 L HA 0.416 4.756 4.340 0.000 0.000 0.277 92 L C -1.703 174.883 176.870 -0.474 0.000 1.075 92 L CA -2.009 52.293 54.840 -0.896 0.000 0.804 92 L CB -0.169 41.446 42.059 -0.740 0.000 1.174 92 L HN 0.315 nan 8.230 nan 0.000 0.438 93 P HA 0.083 nan 4.420 nan 0.000 0.268 93 P C -0.736 176.505 177.300 -0.099 0.000 1.205 93 P CA -0.522 62.487 63.100 -0.152 0.000 0.771 93 P CB 0.253 31.904 31.700 -0.083 0.000 0.858 94 R N 4.265 124.740 120.500 -0.043 0.000 2.640 94 R HA 0.168 4.508 4.340 0.000 0.000 0.270 94 R C -1.926 174.348 176.300 -0.044 0.000 1.024 94 R CA -1.147 54.941 56.100 -0.020 0.000 1.085 94 R CB -1.083 29.224 30.300 0.012 0.000 0.963 94 R HN 0.351 nan 8.270 nan 0.000 0.426 95 P HA -0.087 nan 4.420 nan 0.000 0.264 95 P C -0.908 176.359 177.300 -0.055 0.000 1.183 95 P CA 0.036 63.021 63.100 -0.192 0.000 0.763 95 P CB 0.637 31.846 31.700 -0.819 0.000 0.807 96 Q N 3.155 122.948 119.800 -0.011 0.000 2.244 96 Q HA 0.014 4.354 4.340 0.000 0.000 0.278 96 Q C 0.043 176.060 176.000 0.028 0.000 1.093 96 Q CA 0.501 56.312 55.803 0.015 0.000 0.916 96 Q CB -0.877 27.875 28.738 0.023 0.000 1.159 96 Q HN 0.222 nan 8.270 nan 0.000 0.384 97 N N 2.932 121.646 118.700 0.024 0.000 2.722 97 N HA -0.272 4.468 4.740 0.000 0.000 0.274 97 N C -1.367 174.165 175.510 0.036 0.000 0.987 97 N CA 0.713 53.774 53.050 0.018 0.000 0.817 97 N CB -0.985 37.504 38.487 0.002 0.000 0.921 97 N HN 0.493 nan 8.380 nan 0.000 0.565 98 F N 0.416 120.282 119.950 -0.140 0.000 2.408 98 F HA 0.363 4.890 4.527 0.000 0.000 0.344 98 F C 0.328 176.048 175.800 -0.134 0.000 1.112 98 F CA -1.315 56.574 58.000 -0.186 0.000 1.096 98 F CB 0.943 39.697 39.000 -0.410 0.000 1.129 98 F HN 0.005 nan 8.300 nan 0.000 0.486 99 D N 4.932 124.893 120.400 -0.732 0.000 2.411 99 D HA 0.085 4.725 4.640 0.000 0.000 0.225 99 D C 0.568 176.421 176.300 -0.745 0.000 1.156 99 D CA 0.138 53.810 54.000 -0.548 0.000 0.874 99 D CB 0.733 41.344 40.800 -0.314 0.000 1.034 99 D HN 0.823 nan 8.370 nan 0.000 0.502 100 E N 1.416 121.319 120.200 -0.495 0.000 2.511 100 E HA -0.074 4.276 4.350 0.000 0.000 0.196 100 E C 1.081 177.585 176.600 -0.160 0.000 1.066 100 E CA 0.290 56.515 56.400 -0.293 0.000 0.871 100 E CB 0.354 30.048 29.700 -0.011 0.000 0.863 100 E HN 0.487 nan 8.360 nan 0.000 0.520 101 S N -0.458 115.138 115.700 -0.173 0.000 2.503 101 S HA 0.072 4.542 4.470 0.000 0.000 0.215 101 S C 0.888 175.425 174.600 -0.105 0.000 1.003 101 S CA -0.274 57.862 58.200 -0.107 0.000 0.910 101 S CB 0.158 63.305 63.200 -0.089 0.000 0.790 101 S HN -0.017 nan 8.310 nan 0.000 0.514 102 K N 1.644 121.950 120.400 -0.156 0.000 2.412 102 K HA 0.130 4.451 4.320 0.000 0.000 0.281 102 K C 0.660 177.231 176.600 -0.047 0.000 1.027 102 K CA 0.011 56.229 56.287 -0.114 0.000 0.989 102 K CB 0.454 32.855 32.500 -0.165 0.000 0.935 102 K HN 0.342 nan 8.250 nan 0.000 0.475 103 Q N 1.562 121.367 119.800 0.007 0.000 2.163 103 Q HA -0.052 4.288 4.340 0.000 0.000 0.198 103 Q C -0.426 175.699 176.000 0.208 0.000 0.954 103 Q CA 0.839 56.693 55.803 0.086 0.000 0.851 103 Q CB 0.351 29.111 28.738 0.037 0.000 0.928 103 Q HN 0.594 nan 8.270 nan 0.000 0.459 104 D N -0.087 120.410 120.400 0.162 0.000 2.255 104 D HA 0.202 4.842 4.640 0.000 0.000 0.249 104 D C -0.946 175.417 176.300 0.105 0.000 1.078 104 D CA -0.152 53.947 54.000 0.163 0.000 0.896 104 D CB 1.873 42.752 40.800 0.133 0.000 1.194 104 D HN -0.221 nan 8.370 nan 0.000 0.429 105 V N 2.010 121.985 119.914 0.101 0.000 2.305 105 V HA 0.174 4.294 4.120 0.000 0.000 0.275 105 V C 1.147 177.292 176.094 0.085 0.000 1.020 105 V CA -0.481 61.904 62.300 0.143 0.000 0.811 105 V CB 0.988 32.948 31.823 0.229 0.000 1.031 105 V HN 0.790 nan 8.190 nan 0.000 0.439 106 T N 0.398 114.996 114.554 0.074 0.000 3.057 106 T HA 0.235 4.585 4.350 0.000 0.000 0.254 106 T C 0.353 175.077 174.700 0.040 0.000 1.094 106 T CA 0.556 62.679 62.100 0.039 0.000 1.088 106 T CB 0.150 69.037 68.868 0.030 0.000 0.934 106 T HN 0.786 nan 8.240 nan 0.000 0.497 107 E N -0.505 119.739 120.200 0.072 0.000 2.388 107 E HA 0.562 4.912 4.350 0.000 0.000 0.280 107 E C -2.152 174.513 176.600 0.109 0.000 1.019 107 E CA -1.212 55.227 56.400 0.064 0.000 0.806 107 E CB 1.585 31.309 29.700 0.040 0.000 1.246 107 E HN -0.041 nan 8.360 nan 0.000 0.443 108 V N 1.853 121.806 119.914 0.065 0.000 2.419 108 V HA 0.276 4.396 4.120 0.000 0.000 0.287 108 V C -0.544 175.549 176.094 -0.003 0.000 1.017 108 V CA -0.675 61.664 62.300 0.065 0.000 0.844 108 V CB 1.321 33.115 31.823 -0.047 0.000 1.011 108 V HN 0.786 nan 8.190 nan 0.000 0.429 109 E N 5.595 125.815 120.200 0.034 0.000 2.290 109 E HA 0.466 4.816 4.350 0.000 0.000 0.277 109 E C -1.129 175.439 176.600 -0.052 0.000 1.035 109 E CA -0.171 56.225 56.400 -0.005 0.000 0.873 109 E CB 0.703 30.416 29.700 0.020 0.000 1.029 109 E HN 0.653 nan 8.360 nan 0.000 0.419 110 I N 4.421 124.937 120.570 -0.090 0.000 2.582 110 I HA 0.376 4.546 4.170 0.000 0.000 0.292 110 I C -0.595 175.440 176.117 -0.137 0.000 1.066 110 I CA -0.976 60.242 61.300 -0.136 0.000 1.053 110 I CB 1.872 39.760 38.000 -0.186 0.000 1.241 110 I HN 0.587 nan 8.210 nan 0.000 0.421 111 N N 2.651 121.257 118.700 -0.156 0.000 3.204 111 N HA 0.328 5.068 4.740 0.000 0.000 0.285 111 N C 0.146 175.516 175.510 -0.234 0.000 1.536 111 N CA -0.849 52.105 53.050 -0.159 0.000 0.832 111 N CB 0.703 39.134 38.487 -0.093 0.000 1.645 111 N HN 0.318 nan 8.380 nan 0.000 0.586 112 E N -0.082 119.999 120.200 -0.199 0.000 2.118 112 E HA -0.177 4.174 4.350 0.000 0.000 0.195 112 E C 0.583 177.075 176.600 -0.181 0.000 0.992 112 E CA 1.397 57.662 56.400 -0.226 0.000 0.804 112 E CB -0.471 29.193 29.700 -0.061 0.000 0.741 112 E HN 0.527 nan 8.360 nan 0.000 0.458 113 N N 1.062 119.702 118.700 -0.100 0.000 2.058 113 N HA -0.151 4.589 4.740 0.000 0.000 0.191 113 N C 1.754 177.223 175.510 -0.068 0.000 1.037 113 N CA 1.130 54.149 53.050 -0.053 0.000 0.848 113 N CB -0.309 38.165 38.487 -0.023 0.000 1.021 113 N HN 0.277 nan 8.380 nan 0.000 0.422 114 E N 0.321 120.464 120.200 -0.095 0.000 2.118 114 E HA -0.145 4.205 4.350 0.000 0.000 0.195 114 E C 1.766 178.293 176.600 -0.121 0.000 0.992 114 E CA 0.764 57.111 56.400 -0.088 0.000 0.804 114 E CB -0.051 29.589 29.700 -0.099 0.000 0.741 114 E HN 0.302 nan 8.360 nan 0.000 0.458 115 L N 0.520 121.584 121.223 -0.266 0.000 2.056 115 L HA -0.161 4.179 4.340 0.000 0.000 0.207 115 L C 2.550 179.304 176.870 -0.193 0.000 1.078 115 L CA 0.935 55.532 54.840 -0.406 0.000 0.749 115 L CB -0.308 41.047 42.059 -1.173 0.000 0.901 115 L HN 0.001 nan 8.230 nan 0.000 0.433 116 K N 0.196 120.518 120.400 -0.130 0.000 2.147 116 K HA -0.129 4.191 4.320 0.000 0.000 0.205 116 K C 2.174 178.872 176.600 0.163 0.000 1.049 116 K CA 1.038 57.408 56.287 0.139 0.000 0.936 116 K CB -0.177 32.401 32.500 0.130 0.000 0.722 116 K HN 0.353 nan 8.250 nan 0.000 0.446 117 R N 0.729 121.293 120.500 0.107 0.000 2.066 117 R HA -0.014 4.327 4.340 0.000 0.000 0.232 117 R C 2.521 178.980 176.300 0.265 0.000 1.131 117 R CA 0.943 57.135 56.100 0.153 0.000 0.955 117 R CB -0.381 29.984 30.300 0.108 0.000 0.851 117 R HN 0.101 nan 8.270 nan 0.000 0.432 118 L N 0.487 121.837 121.223 0.213 0.000 2.046 118 L HA -0.206 4.135 4.340 0.000 0.000 0.208 118 L C 1.909 179.008 176.870 0.380 0.000 1.077 118 L CA 1.301 56.286 54.840 0.242 0.000 0.747 118 L CB -0.389 41.681 42.059 0.018 0.000 0.896 118 L HN 0.174 nan 8.230 nan 0.000 0.432 119 D N 0.187 120.843 120.400 0.428 0.000 2.228 119 D HA -0.229 4.411 4.640 0.000 0.000 0.203 119 D C 2.071 178.554 176.300 0.305 0.000 0.988 119 D CA 1.451 55.756 54.000 0.509 0.000 0.864 119 D CB 0.272 41.413 40.800 0.568 0.000 0.928 119 D HN 0.428 nan 8.370 nan 0.000 0.469 120 E N -1.323 119.013 120.200 0.227 0.000 2.478 120 E HA -0.009 4.341 4.350 0.000 0.000 0.194 120 E C 1.246 177.815 176.600 -0.051 0.000 1.045 120 E CA 0.312 56.742 56.400 0.049 0.000 0.868 120 E CB -0.733 nan 29.700 nan 0.000 0.885 120 E HN 0.516 nan 8.360 nan 0.000 0.505 121 Y N -0.146 120.247 120.300 0.155 0.000 2.507 121 Y HA 0.514 5.064 4.550 0.000 0.000 0.263 121 Y C 1.790 177.772 175.900 0.137 0.000 1.093 121 Y CA 0.022 58.225 58.100 0.172 0.000 1.285 121 Y CB 0.544 39.151 38.460 0.245 0.000 1.115 121 Y HN 0.315 nan 8.280 nan 0.000 0.533 122 A N 1.348 124.271 122.820 0.172 0.000 2.511 122 A HA 0.049 4.369 4.320 0.000 0.000 0.242 122 A C 0.105 177.672 177.584 -0.029 0.000 1.069 122 A CA -0.289 51.616 52.037 -0.220 0.000 0.763 122 A CB -0.231 18.665 19.000 -0.173 0.000 1.001 122 A HN 0.357 nan 8.150 nan 0.000 0.498 123 N N 1.774 120.451 118.700 -0.039 0.000 2.416 123 N HA 0.054 4.794 4.740 0.000 0.000 0.265 123 N C 0.681 176.255 175.510 0.106 0.000 1.195 123 N CA 0.034 53.120 53.050 0.060 0.000 0.943 123 N CB 0.690 39.229 38.487 0.087 0.000 1.115 123 N HN 0.492 nan 8.380 nan 0.000 0.481 124 K N 2.431 122.891 120.400 0.099 0.000 2.243 124 K HA 0.003 4.323 4.320 0.000 0.000 0.201 124 K C 0.529 177.198 176.600 0.116 0.000 1.051 124 K CA 0.553 56.903 56.287 0.105 0.000 0.970 124 K CB 0.148 32.693 32.500 0.074 0.000 0.755 124 K HN 0.585 nan 8.250 nan 0.000 0.465 125 D N 1.131 121.600 120.400 0.115 0.000 2.104 125 D HA -0.142 4.498 4.640 0.000 0.000 0.194 125 D C 1.760 178.178 176.300 0.197 0.000 0.994 125 D CA 1.441 55.520 54.000 0.132 0.000 0.830 125 D CB 0.012 40.883 40.800 0.120 0.000 0.959 125 D HN 0.123 nan 8.370 nan 0.000 0.452 126 A N 0.638 123.604 122.820 0.244 0.000 1.877 126 A HA -0.128 4.192 4.320 0.000 0.000 0.216 126 A C 2.450 180.284 177.584 0.417 0.000 1.186 126 A CA 0.968 53.223 52.037 0.363 0.000 0.620 126 A CB -0.834 18.380 19.000 0.357 0.000 0.822 126 A HN 0.201 nan 8.150 nan 0.000 0.443 127 L N -0.500 120.952 121.223 0.382 0.000 2.046 127 L HA -0.211 4.130 4.340 0.000 0.000 0.208 127 L C 2.537 179.596 176.870 0.316 0.000 1.077 127 L CA 1.683 56.785 54.840 0.437 0.000 0.747 127 L CB -0.524 41.688 42.059 0.255 0.000 0.896 127 L HN 0.558 nan 8.230 nan 0.000 0.432 128 N N -0.574 118.223 118.700 0.161 0.000 2.120 128 N HA -0.258 4.482 4.740 0.000 0.000 0.188 128 N C 1.908 177.390 175.510 -0.047 0.000 1.024 128 N CA 1.503 54.587 53.050 0.057 0.000 0.852 128 N CB -0.071 38.436 38.487 0.032 0.000 1.003 128 N HN 0.311 nan 8.380 nan 0.000 0.424 129 H N -1.435 117.528 119.070 -0.178 0.000 2.321 129 H HA -0.094 4.462 4.556 0.000 0.000 0.300 129 H C 1.338 176.236 175.328 -0.717 0.000 1.087 129 H CA 2.079 57.811 56.048 -0.526 0.000 1.319 129 H CB -0.221 29.067 29.762 -0.790 0.000 1.379 129 H HN 0.267 nan 8.280 nan 0.000 0.501 130 Y N 0.470 120.558 120.300 -0.353 0.000 2.165 130 Y HA -0.247 4.303 4.550 0.000 0.000 0.286 130 Y C 2.891 178.252 175.900 -0.900 0.000 1.155 130 Y CA 1.779 59.417 58.100 -0.770 0.000 1.164 130 Y CB -0.538 37.631 38.460 -0.485 0.000 0.978 130 Y HN 0.184 nan 8.280 nan 0.000 0.513 131 R N 0.590 121.077 120.500 -0.022 0.000 2.091 131 R HA -0.205 4.135 4.340 0.000 0.000 0.238 131 R C 2.006 178.213 176.300 -0.155 0.000 1.136 131 R CA 2.035 58.203 56.100 0.113 0.000 0.959 131 R CB -0.244 30.182 30.300 0.210 0.000 0.856 131 R HN 0.411 nan 8.270 nan 0.000 0.437 132 E N 0.168 120.178 120.200 -0.317 0.000 2.085 132 E HA -0.204 4.147 4.350 0.000 0.000 0.194 132 E C 2.037 178.340 176.600 -0.494 0.000 0.994 132 E CA 1.726 57.901 56.400 -0.376 0.000 0.801 132 E CB -0.126 29.276 29.700 -0.496 0.000 0.743 132 E HN 0.421 nan 8.360 nan 0.000 0.453 133 I N 0.339 120.370 120.570 -0.899 0.000 2.142 133 I HA -0.259 3.911 4.170 0.000 0.000 0.240 133 I C 1.897 177.854 176.117 -0.267 0.000 1.078 133 I CA 1.018 61.751 61.300 -0.945 0.000 1.343 133 I CB -0.246 37.122 38.000 -1.053 0.000 1.046 133 I HN 0.079 nan 8.210 nan 0.000 0.405 134 F N 1.110 120.879 119.950 -0.303 0.000 2.407 134 F HA -0.076 4.451 4.527 0.000 0.000 0.299 134 F C 2.366 177.977 175.800 -0.315 0.000 1.097 134 F CA 0.791 58.531 58.000 -0.433 0.000 1.422 134 F CB -1.042 37.696 39.000 -0.436 0.000 1.067 134 F HN -0.017 nan 8.300 nan 0.000 0.539 135 K N 0.208 120.595 120.400 -0.022 0.000 2.044 135 K HA -0.159 4.162 4.320 0.000 0.000 0.204 135 K C 1.764 178.350 176.600 -0.023 0.000 1.049 135 K CA 1.470 57.746 56.287 -0.018 0.000 0.945 135 K CB -0.301 32.192 32.500 -0.012 0.000 0.724 135 K HN 0.119 nan 8.250 nan 0.000 0.440 136 D N 0.813 121.225 120.400 0.020 0.000 2.117 136 D HA -0.173 4.467 4.640 0.000 0.000 0.197 136 D C 1.889 178.160 176.300 -0.049 0.000 0.987 136 D CA 0.713 54.770 54.000 0.094 0.000 0.829 136 D CB 0.104 41.108 40.800 0.339 0.000 0.961 136 D HN 0.057 nan 8.370 nan 0.000 0.460 137 L N 0.339 121.401 121.223 -0.268 0.000 1.971 137 L HA -0.227 4.113 4.340 0.000 0.000 0.215 137 L C 2.052 178.764 176.870 -0.263 0.000 1.072 137 L CA 1.511 56.016 54.840 -0.559 0.000 0.758 137 L CB -0.271 41.450 42.059 -0.564 0.000 0.889 137 L HN -0.059 nan 8.230 nan 0.000 0.433 138 K N 0.075 120.351 120.400 -0.206 0.000 2.152 138 K HA -0.139 4.181 4.320 0.000 0.000 0.206 138 K C 2.263 178.835 176.600 -0.047 0.000 1.048 138 K CA 1.555 57.775 56.287 -0.113 0.000 0.933 138 K CB -0.813 31.634 32.500 -0.088 0.000 0.721 138 K HN 0.624 nan 8.250 nan 0.000 0.447 139 S N 0.395 116.074 115.700 -0.034 0.000 2.515 139 S HA -0.016 4.454 4.470 0.000 0.000 0.231 139 S C 1.454 176.065 174.600 0.018 0.000 0.987 139 S CA 0.343 58.543 58.200 0.000 0.000 0.936 139 S CB 0.058 63.264 63.200 0.011 0.000 0.766 139 S HN 0.094 nan 8.310 nan 0.000 0.528 140 R N 0.759 121.268 120.500 0.015 0.000 2.359 140 R HA 0.278 4.618 4.340 0.000 0.000 0.231 140 R C 1.443 177.780 176.300 0.062 0.000 0.913 140 R CA 0.521 56.653 56.100 0.053 0.000 1.075 140 R CB -0.524 29.829 30.300 0.088 0.000 1.087 140 R HN 0.632 nan 8.270 nan 0.000 0.515 141 G N 1.274 110.100 108.800 0.044 0.000 2.136 141 G HA2 -0.255 3.705 3.960 0.000 0.000 0.242 141 G HA3 -0.255 3.705 3.960 0.000 0.000 0.242 141 G C -0.039 174.907 174.900 0.077 0.000 0.989 141 G CA -0.194 44.941 45.100 0.059 0.000 0.682 141 G HN 0.241 nan 8.290 nan 0.000 0.522 142 L N 0.558 121.815 121.223 0.057 0.000 2.260 142 L HA 0.446 4.786 4.340 0.000 0.000 0.289 142 L C 0.887 177.800 176.870 0.071 0.000 1.057 142 L CA -1.297 53.585 54.840 0.071 0.000 0.811 142 L CB 0.600 42.681 42.059 0.036 0.000 1.184 142 L HN 0.222 nan 8.230 nan 0.000 0.429 143 Y N 3.957 124.238 120.300 -0.030 0.000 2.712 143 Y HA -0.019 4.531 4.550 0.000 0.000 0.333 143 Y C -0.405 175.471 175.900 -0.041 0.000 1.225 143 Y CA 0.423 58.493 58.100 -0.049 0.000 1.499 143 Y CB 0.355 38.765 38.460 -0.084 0.000 1.288 143 Y HN 0.378 nan 8.280 nan 0.000 0.575 144 F N 7.880 127.545 119.950 -0.476 0.000 2.445 144 F HA 0.465 4.992 4.527 0.000 0.000 0.348 144 F C -1.274 174.224 175.800 -0.504 0.000 1.125 144 F CA -1.986 55.746 58.000 -0.446 0.000 0.983 144 F CB 0.258 38.995 39.000 -0.438 0.000 1.198 144 F HN 0.307 nan 8.300 nan 0.000 0.436 145 I N 7.292 127.576 120.570 -0.477 0.000 2.297 145 I HA 0.203 4.373 4.170 0.000 0.000 0.291 145 I C -0.875 174.776 176.117 -0.776 0.000 1.033 145 I CA -0.866 60.081 61.300 -0.588 0.000 1.253 145 I CB 1.263 39.051 38.000 -0.353 0.000 1.396 145 I HN 0.374 nan 8.210 nan 0.000 0.476 146 L N 7.755 128.378 121.223 -1.000 0.000 2.264 146 L HA 0.423 4.763 4.340 0.000 0.000 0.289 146 L C -0.301 176.453 176.870 -0.194 0.000 1.044 146 L CA 0.035 54.393 54.840 -0.803 0.000 0.807 146 L CB 0.866 42.326 42.059 -0.998 0.000 1.192 146 L HN 0.486 nan 8.230 nan 0.000 0.425 147 N N 4.325 123.007 118.700 -0.030 0.000 2.456 147 N HA 0.300 5.040 4.740 0.000 0.000 0.288 147 N C 0.616 176.273 175.510 0.245 0.000 1.059 147 N CA -0.476 52.670 53.050 0.160 0.000 0.946 147 N CB 1.071 39.678 38.487 0.201 0.000 1.150 147 N HN 0.552 nan 8.380 nan 0.000 0.479 148 M N 1.434 121.242 119.600 0.348 0.000 2.287 148 M HA 0.053 4.533 4.480 0.000 0.000 0.266 148 M C -0.291 176.464 176.300 0.759 0.000 1.079 148 M CA 0.940 56.539 55.300 0.498 0.000 1.146 148 M CB -0.779 32.074 32.600 0.423 0.000 1.374 148 M HN 0.577 nan 8.290 nan 0.000 0.435 149 Y N -0.240 120.369 120.300 0.515 0.000 2.354 149 Y HA 0.355 4.906 4.550 0.000 0.000 0.330 149 Y C -0.832 175.311 175.900 0.405 0.000 1.011 149 Y CA -1.400 56.998 58.100 0.497 0.000 1.099 149 Y CB 0.832 39.547 38.460 0.425 0.000 1.179 149 Y HN 0.233 nan 8.280 nan 0.000 0.442 150 H N 6.475 125.432 119.070 -0.188 0.000 2.716 150 H HA 0.256 4.812 4.556 0.000 0.000 0.230 150 H C -0.798 174.314 175.328 -0.359 0.000 1.401 150 H CA -0.207 55.637 56.048 -0.340 0.000 1.168 150 H CB 0.048 29.737 29.762 -0.121 0.000 1.935 150 H HN 0.798 nan 8.280 nan 0.000 0.538 151 W N -2.784 117.984 121.300 -0.887 0.000 0.269 151 W HA -0.201 4.459 4.660 0.000 0.000 0.214 151 W C -2.304 174.306 176.519 0.153 0.000 0.913 151 W CA 0.414 57.504 57.345 -0.424 0.000 0.324 151 W CB -2.601 26.577 29.460 -0.469 0.000 1.906 151 W HN 0.367 nan 8.180 nan 0.000 1.065 152 P HA 0.339 nan 4.420 nan 0.000 0.271 152 P C 0.107 177.692 177.300 0.475 0.000 1.216 152 P CA 0.494 63.865 63.100 0.452 0.000 0.776 152 P CB 0.415 32.235 31.700 0.201 0.000 0.881 153 L N 5.180 126.564 121.223 0.267 0.000 2.334 153 L HA 0.498 4.838 4.340 0.000 0.000 0.272 153 L C -2.209 174.509 176.870 -0.254 0.000 1.020 153 L CA -2.789 52.022 54.840 -0.048 0.000 0.812 153 L CB 1.675 43.583 42.059 -0.252 0.000 1.264 153 L HN 0.152 nan 8.230 nan 0.000 0.439 154 P HA -0.011 nan 4.420 nan 0.000 0.264 154 P C 0.757 177.759 177.300 -0.497 0.000 1.183 154 P CA 0.181 62.926 63.100 -0.592 0.000 0.763 154 P CB 0.575 31.590 31.700 -1.142 0.000 0.807 155 L N 3.101 124.202 121.223 -0.204 0.000 2.127 155 L HA -0.144 4.197 4.340 0.000 0.000 0.211 155 L C 2.126 178.938 176.870 -0.095 0.000 1.089 155 L CA 1.249 56.021 54.840 -0.112 0.000 0.757 155 L CB -0.599 41.456 42.059 -0.007 0.000 0.899 155 L HN 0.647 nan 8.230 nan 0.000 0.434 156 W N -0.623 120.600 121.300 -0.129 0.000 2.525 156 W HA -0.131 4.529 4.660 0.000 0.000 0.259 156 W C 1.327 177.753 176.519 -0.156 0.000 1.253 156 W CA 0.398 57.669 57.345 -0.122 0.000 1.262 156 W CB -0.621 28.775 29.460 -0.107 0.000 1.122 156 W HN 0.174 nan 8.180 nan 0.000 0.607 157 L N -0.475 120.284 121.223 -0.773 0.000 2.513 157 L HA 0.226 4.566 4.340 0.000 0.000 0.222 157 L C 0.448 177.106 176.870 -0.353 0.000 1.096 157 L CA 0.584 54.982 54.840 -0.736 0.000 0.857 157 L CB -0.211 41.100 42.059 -1.246 0.000 1.026 157 L HN 0.000 nan 8.230 nan 0.000 0.469 158 H N -0.217 118.627 119.070 -0.378 0.000 3.224 158 H HA 0.097 4.653 4.556 0.000 0.000 0.331 158 H C -1.575 173.663 175.328 -0.149 0.000 1.002 158 H CA -0.665 55.234 56.048 -0.248 0.000 1.473 158 H CB 1.516 31.107 29.762 -0.284 0.000 1.830 158 H HN -0.143 nan 8.280 nan 0.000 0.485 159 D N 7.468 127.768 120.400 -0.167 0.000 2.428 159 D HA 0.127 4.767 4.640 0.000 0.000 0.221 159 D C -1.733 174.339 176.300 -0.380 0.000 1.123 159 D CA -2.398 51.468 54.000 -0.222 0.000 0.869 159 D CB 1.936 42.684 40.800 -0.086 0.000 1.032 159 D HN 0.347 nan 8.370 nan 0.000 0.506 160 P HA -0.060 nan 4.420 nan 0.000 0.221 160 P C 1.661 178.947 177.300 -0.025 0.000 1.155 160 P CA 0.209 63.021 63.100 -0.481 0.000 0.812 160 P CB 0.622 32.044 31.700 -0.463 0.000 0.801 161 I N 0.433 121.022 120.570 0.032 0.000 2.252 161 I HA -0.132 4.039 4.170 0.000 0.000 0.245 161 I C 2.773 178.882 176.117 -0.013 0.000 1.102 161 I CA 1.116 62.444 61.300 0.047 0.000 1.385 161 I CB -1.668 36.329 38.000 -0.005 0.000 1.064 161 I HN -0.028 nan 8.210 nan 0.000 0.414 162 R N 0.834 121.299 120.500 -0.058 0.000 2.094 162 R HA -0.157 4.183 4.340 0.000 0.000 0.239 162 R C 2.404 178.595 176.300 -0.181 0.000 1.137 162 R CA 1.802 57.842 56.100 -0.099 0.000 0.943 162 R CB -0.182 30.062 30.300 -0.093 0.000 0.850 162 R HN 0.182 nan 8.270 nan 0.000 0.433 163 V N 0.962 120.766 119.914 -0.183 0.000 2.307 163 V HA -0.236 3.884 4.120 0.000 0.000 0.245 163 V C 2.565 178.555 176.094 -0.174 0.000 1.045 163 V CA 1.821 63.924 62.300 -0.329 0.000 1.024 163 V CB -0.709 31.072 31.823 -0.069 0.000 0.651 163 V HN 0.392 nan 8.190 nan 0.000 0.449 164 R N 0.549 121.085 120.500 0.061 0.000 2.113 164 R HA -0.218 4.122 4.340 0.000 0.000 0.244 164 R C 2.385 178.777 176.300 0.155 0.000 1.142 164 R CA 2.013 58.236 56.100 0.206 0.000 0.953 164 R CB -0.325 30.139 30.300 0.272 0.000 0.860 164 R HN 0.442 nan 8.270 nan 0.000 0.438 165 R N -1.401 119.116 120.500 0.028 0.000 2.285 165 R HA -0.040 4.300 4.340 0.000 0.000 0.213 165 R C 1.286 177.578 176.300 -0.014 0.000 1.068 165 R CA 0.719 56.821 56.100 0.002 0.000 1.004 165 R CB 0.045 30.322 30.300 -0.037 0.000 0.873 165 R HN 0.611 nan 8.270 nan 0.000 0.467 166 G N 1.067 109.786 108.800 -0.136 0.000 2.159 166 G HA2 -0.247 3.714 3.960 0.000 0.000 0.227 166 G HA3 -0.247 3.714 3.960 0.000 0.000 0.227 166 G C -0.488 174.149 174.900 -0.438 0.000 0.986 166 G CA 0.046 45.020 45.100 -0.209 0.000 0.651 166 G HN 0.381 nan 8.290 nan 0.000 0.523 167 D N 0.020 120.136 120.400 -0.474 0.000 2.339 167 D HA 0.531 5.171 4.640 0.000 0.000 0.241 167 D C 0.556 176.527 176.300 -0.549 0.000 1.183 167 D CA -0.736 53.059 54.000 -0.341 0.000 0.859 167 D CB -0.104 40.590 40.800 -0.178 0.000 1.067 167 D HN 0.075 nan 8.370 nan 0.000 0.484 168 F N 1.500 121.410 119.950 -0.066 0.000 2.668 168 F HA 0.108 4.635 4.527 0.000 0.000 0.297 168 F C 2.169 177.949 175.800 -0.033 0.000 1.124 168 F CA -0.165 57.796 58.000 -0.065 0.000 1.353 168 F CB 0.226 39.167 39.000 -0.097 0.000 0.992 168 F HN 0.354 nan 8.300 nan 0.000 0.524 169 T N -3.235 111.358 114.554 0.066 0.000 3.081 169 T HA 0.300 4.650 4.350 0.000 0.000 0.255 169 T C 1.233 175.955 174.700 0.037 0.000 1.113 169 T CA 0.419 62.550 62.100 0.052 0.000 1.082 169 T CB -0.104 68.782 68.868 0.029 0.000 0.939 169 T HN 0.180 nan 8.240 nan 0.000 0.506 170 G N 1.766 110.580 108.800 0.024 0.000 2.583 170 G HA2 0.599 4.559 3.960 0.000 0.000 0.280 170 G HA3 0.599 4.559 3.960 0.000 0.000 0.280 170 G C -2.844 172.079 174.900 0.039 0.000 1.376 170 G CA -1.927 43.186 45.100 0.022 0.000 1.043 170 G HN 0.130 nan 8.290 nan 0.000 0.538 171 P HA 0.164 nan 4.420 nan 0.000 0.270 171 P C 0.291 177.639 177.300 0.080 0.000 1.242 171 P CA 0.039 63.154 63.100 0.025 0.000 0.768 171 P CB 1.197 32.897 31.700 -0.001 0.000 0.820 172 S N 1.988 117.716 115.700 0.047 0.000 2.602 172 S HA 0.436 4.906 4.470 0.000 0.000 0.240 172 S C 1.149 175.643 174.600 -0.177 0.000 0.992 172 S CA 0.085 58.333 58.200 0.080 0.000 0.971 172 S CB -0.797 62.473 63.200 0.118 0.000 0.855 172 S HN 0.663 nan 8.310 nan 0.000 0.481 173 G N 1.898 110.466 108.800 -0.385 0.000 2.583 173 G HA2 -0.356 3.604 3.960 0.000 0.000 0.292 173 G HA3 -0.356 3.604 3.960 0.000 0.000 0.292 173 G C 0.304 174.893 174.900 -0.519 0.000 1.203 173 G CA 0.293 44.944 45.100 -0.749 0.000 0.987 173 G HN 0.579 nan 8.290 nan 0.000 0.554 174 W N 1.004 122.170 121.300 -0.222 0.000 2.848 174 W HA 0.333 4.993 4.660 0.000 0.000 0.241 174 W C 2.382 178.852 176.519 -0.082 0.000 1.289 174 W CA 0.290 57.570 57.345 -0.108 0.000 1.396 174 W CB -0.202 29.224 29.460 -0.057 0.000 1.138 174 W HN 0.289 nan 8.180 nan 0.000 0.677 175 L N -0.296 120.962 121.223 0.058 0.000 2.492 175 L HA 0.052 4.392 4.340 0.000 0.000 0.223 175 L C 1.337 178.226 176.870 0.032 0.000 1.132 175 L CA 0.373 55.218 54.840 0.009 0.000 0.850 175 L CB -0.371 41.672 42.059 -0.026 0.000 0.966 175 L HN -0.237 nan 8.230 nan 0.000 0.454 176 S N -0.850 114.868 115.700 0.030 0.000 2.454 176 S HA 0.195 4.665 4.470 0.000 0.000 0.306 176 S C 1.208 175.875 174.600 0.113 0.000 1.100 176 S CA -0.382 57.849 58.200 0.052 0.000 1.087 176 S CB 1.411 64.619 63.200 0.013 0.000 1.019 176 S HN 0.303 nan 8.310 nan 0.000 0.480 177 T N 2.867 117.530 114.554 0.181 0.000 2.977 177 T HA -0.104 4.246 4.350 0.000 0.000 0.271 177 T C 1.728 176.649 174.700 0.369 0.000 1.105 177 T CA 0.980 63.259 62.100 0.298 0.000 1.116 177 T CB -0.322 68.742 68.868 0.326 0.000 0.878 177 T HN 0.638 nan 8.240 nan 0.000 0.509 178 R N 1.683 122.348 120.500 0.275 0.000 2.091 178 R HA -0.076 4.265 4.340 0.000 0.000 0.238 178 R C 2.315 178.670 176.300 0.092 0.000 1.136 178 R CA 2.155 58.346 56.100 0.152 0.000 0.959 178 R CB -1.263 29.106 30.300 0.115 0.000 0.856 178 R HN 0.424 nan 8.270 nan 0.000 0.437 179 T N 0.014 114.563 114.554 -0.008 0.000 2.708 179 T HA -0.109 4.241 4.350 0.000 0.000 0.266 179 T C 1.838 176.590 174.700 0.086 0.000 1.037 179 T CA 1.549 63.562 62.100 -0.144 0.000 1.146 179 T CB -0.346 68.216 68.868 -0.509 0.000 0.865 179 T HN 0.044 nan 8.240 nan 0.000 0.435 180 V N 0.697 120.737 119.914 0.211 0.000 2.282 180 V HA -0.238 3.883 4.120 0.000 0.000 0.249 180 V C 2.029 178.290 176.094 0.279 0.000 1.057 180 V CA 1.986 64.495 62.300 0.349 0.000 1.032 180 V CB -0.798 31.215 31.823 0.316 0.000 0.645 180 V HN 0.540 nan 8.190 nan 0.000 0.447 181 Y N 1.081 121.411 120.300 0.049 0.000 2.114 181 Y HA -0.197 4.353 4.550 0.000 0.000 0.284 181 Y C 2.674 178.538 175.900 -0.060 0.000 1.143 181 Y CA 1.996 60.023 58.100 -0.122 0.000 1.135 181 Y CB -0.121 37.985 38.460 -0.590 0.000 0.980 181 Y HN 0.205 nan 8.280 nan 0.000 0.499 182 E N -0.098 120.122 120.200 0.034 0.000 2.153 182 E HA -0.213 4.137 4.350 0.000 0.000 0.194 182 E C 2.029 178.710 176.600 0.135 0.000 0.988 182 E CA 1.121 57.572 56.400 0.085 0.000 0.811 182 E CB -0.764 29.138 29.700 0.337 0.000 0.746 182 E HN 0.578 nan 8.360 nan 0.000 0.466 183 F N 1.698 121.672 119.950 0.039 0.000 2.134 183 F HA -0.129 4.398 4.527 0.000 0.000 0.299 183 F C 2.251 177.946 175.800 -0.175 0.000 1.097 183 F CA 1.328 59.192 58.000 -0.226 0.000 1.264 183 F CB -0.421 38.575 39.000 -0.006 0.000 1.001 183 F HN -0.018 nan 8.300 nan 0.000 0.479 184 A N 0.712 123.375 122.820 -0.261 0.000 1.908 184 A HA -0.223 4.097 4.320 0.000 0.000 0.218 184 A C 2.320 179.667 177.584 -0.396 0.000 1.181 184 A CA 1.988 53.810 52.037 -0.359 0.000 0.627 184 A CB -0.689 18.180 19.000 -0.220 0.000 0.818 184 A HN 0.504 nan 8.150 nan 0.000 0.445 185 R N -2.125 118.148 120.500 -0.377 0.000 2.093 185 R HA 0.015 4.356 4.340 0.000 0.000 0.224 185 R C 2.004 178.182 176.300 -0.204 0.000 1.101 185 R CA 1.252 57.160 56.100 -0.320 0.000 0.979 185 R CB -0.489 29.574 30.300 -0.395 0.000 0.877 185 R HN 0.565 nan 8.270 nan 0.000 0.441 186 F N 1.890 121.602 119.950 -0.397 0.000 2.102 186 F HA -0.196 4.331 4.527 0.000 0.000 0.298 186 F C 2.070 177.727 175.800 -0.239 0.000 1.105 186 F CA 1.540 59.343 58.000 -0.329 0.000 1.239 186 F CB -0.305 38.187 39.000 -0.847 0.000 0.991 186 F HN -0.152 nan 8.300 nan 0.000 0.474 187 S N 0.743 116.044 115.700 -0.664 0.000 2.353 187 S HA -0.209 4.262 4.470 0.000 0.000 0.222 187 S C 2.360 176.686 174.600 -0.455 0.000 1.035 187 S CA 1.304 59.109 58.200 -0.659 0.000 1.025 187 S CB -1.100 61.668 63.200 -0.721 0.000 0.902 187 S HN 0.566 nan 8.310 nan 0.000 0.440 188 A N 0.491 123.099 122.820 -0.354 0.000 1.908 188 A HA -0.151 4.169 4.320 0.000 0.000 0.218 188 A C 1.977 179.496 177.584 -0.108 0.000 1.181 188 A CA 1.758 53.647 52.037 -0.248 0.000 0.627 188 A CB -0.999 17.861 19.000 -0.234 0.000 0.818 188 A HN 0.590 nan 8.150 nan 0.000 0.445 189 Y N 0.417 120.618 120.300 -0.165 0.000 2.145 189 Y HA -0.205 4.345 4.550 0.000 0.000 0.286 189 Y C 2.095 178.044 175.900 0.082 0.000 1.145 189 Y CA 1.741 59.868 58.100 0.045 0.000 1.148 189 Y CB -0.111 38.435 38.460 0.144 0.000 0.981 189 Y HN 0.234 nan 8.280 nan 0.000 0.507 190 I N 0.448 120.975 120.570 -0.072 0.000 2.179 190 I HA -0.281 3.890 4.170 0.000 0.000 0.242 190 I C 2.671 178.820 176.117 0.054 0.000 1.088 190 I CA 1.570 62.852 61.300 -0.029 0.000 1.357 190 I CB -1.957 35.929 38.000 -0.191 0.000 1.051 190 I HN 0.366 nan 8.210 nan 0.000 0.409 191 A N -0.466 122.312 122.820 -0.069 0.000 1.978 191 A HA -0.272 4.048 4.320 0.000 0.000 0.220 191 A C 2.217 179.833 177.584 0.054 0.000 1.170 191 A CA 1.637 53.645 52.037 -0.048 0.000 0.636 191 A CB -1.158 17.578 19.000 -0.441 0.000 0.810 191 A HN 0.613 nan 8.150 nan 0.000 0.448 192 W N 0.761 121.932 121.300 -0.214 0.000 2.418 192 W HA -0.031 4.629 4.660 0.000 0.000 0.292 192 W C 1.737 178.085 176.519 -0.286 0.000 1.213 192 W CA 1.626 58.834 57.345 -0.228 0.000 1.283 192 W CB 0.172 29.481 29.460 -0.251 0.000 1.119 192 W HN 0.101 nan 8.180 nan 0.000 0.542 193 K N -0.614 119.527 120.400 -0.433 0.000 2.228 193 K HA -0.016 4.304 4.320 0.000 0.000 0.202 193 K C 1.113 177.325 176.600 -0.647 0.000 1.051 193 K CA 1.064 56.903 56.287 -0.748 0.000 0.960 193 K CB -0.712 31.194 32.500 -0.989 0.000 0.743 193 K HN 0.215 nan 8.250 nan 0.000 0.458 194 F N 0.036 119.966 119.950 -0.033 0.000 2.746 194 F HA 0.138 4.665 4.527 0.000 0.000 0.320 194 F C 1.442 177.279 175.800 0.061 0.000 1.097 194 F CA -0.863 57.177 58.000 0.067 0.000 1.195 194 F CB 0.151 39.258 39.000 0.179 0.000 1.056 194 F HN -0.080 nan 8.300 nan 0.000 0.562 195 D N 1.273 121.789 120.400 0.194 0.000 2.203 195 D HA -0.233 4.407 4.640 0.000 0.000 0.199 195 D C 1.982 178.324 176.300 0.070 0.000 0.997 195 D CA 1.982 56.081 54.000 0.166 0.000 0.863 195 D CB -0.015 40.868 40.800 0.140 0.000 0.928 195 D HN 0.363 nan 8.370 nan 0.000 0.458 196 D N -0.219 120.211 120.400 0.051 0.000 2.263 196 D HA -0.170 4.470 4.640 0.000 0.000 0.208 196 D C 1.986 178.314 176.300 0.047 0.000 0.971 196 D CA 0.627 54.644 54.000 0.028 0.000 0.867 196 D CB -0.354 40.448 40.800 0.004 0.000 0.929 196 D HN 0.378 nan 8.370 nan 0.000 0.492 197 L N 0.215 121.504 121.223 0.110 0.000 2.556 197 L HA 0.162 4.502 4.340 0.000 0.000 0.226 197 L C 0.660 177.600 176.870 0.116 0.000 1.089 197 L CA -0.073 54.850 54.840 0.138 0.000 0.864 197 L CB 0.710 42.928 42.059 0.266 0.000 1.067 197 L HN -0.160 nan 8.230 nan 0.000 0.477 198 V N -0.054 119.839 119.914 -0.035 0.000 2.617 198 V HA 0.143 4.264 4.120 0.000 0.000 0.298 198 V C 0.337 176.171 176.094 -0.434 0.000 1.048 198 V CA -0.306 61.778 62.300 -0.360 0.000 0.964 198 V CB 2.043 33.428 31.823 -0.730 0.000 1.004 198 V HN 0.105 nan 8.190 nan 0.000 0.466 199 D N 0.956 120.986 120.400 -0.618 0.000 2.725 199 D HA 0.185 4.825 4.640 0.000 0.000 0.269 199 D C 0.329 176.324 176.300 -0.507 0.000 1.018 199 D CA 0.574 54.183 54.000 -0.652 0.000 0.956 199 D CB 0.972 41.002 40.800 -1.284 0.000 1.141 199 D HN 0.701 nan 8.370 nan 0.000 0.478 200 E N -0.499 119.369 120.200 -0.554 0.000 2.416 200 E HA 0.424 4.774 4.350 0.000 0.000 0.273 200 E C -1.313 175.066 176.600 -0.369 0.000 0.935 200 E CA -0.716 55.520 56.400 -0.274 0.000 0.784 200 E CB 2.080 31.703 29.700 -0.129 0.000 1.301 200 E HN -0.063 nan 8.360 nan 0.000 0.454 201 Y N 0.103 120.498 120.300 0.160 0.000 2.429 201 Y HA 0.411 4.961 4.550 0.000 0.000 0.342 201 Y C 0.181 176.253 175.900 0.287 0.000 1.004 201 Y CA -0.607 57.557 58.100 0.106 0.000 1.075 201 Y CB 2.401 40.865 38.460 0.006 0.000 1.214 201 Y HN 0.339 nan 8.280 nan 0.000 0.455 202 S N 0.087 115.991 115.700 0.341 0.000 2.503 202 S HA 0.326 4.797 4.470 0.000 0.000 0.301 202 S C 0.787 175.523 174.600 0.226 0.000 1.087 202 S CA -0.101 58.218 58.200 0.198 0.000 1.042 202 S CB 0.924 64.229 63.200 0.174 0.000 1.043 202 S HN 0.847 nan 8.310 nan 0.000 0.489 203 T N 2.700 117.398 114.554 0.240 0.000 2.770 203 T HA 0.269 4.619 4.350 0.000 0.000 0.258 203 T C 0.694 175.699 174.700 0.508 0.000 1.039 203 T CA 0.639 62.967 62.100 0.380 0.000 1.143 203 T CB -0.257 68.896 68.868 0.475 0.000 0.866 203 T HN 0.601 nan 8.240 nan 0.000 0.428 204 M N 0.756 120.573 119.600 0.362 0.000 2.593 204 M HA 0.451 4.931 4.480 0.000 0.000 0.290 204 M C -1.532 174.860 176.300 0.153 0.000 1.244 204 M CA -0.820 54.686 55.300 0.342 0.000 0.857 204 M CB 2.394 35.168 32.600 0.290 0.000 1.738 204 M HN 0.045 nan 8.290 nan 0.000 0.461 205 N N 0.992 119.720 118.700 0.047 0.000 2.444 205 N HA 0.225 4.966 4.740 0.000 0.000 0.262 205 N C -1.154 174.339 175.510 -0.029 0.000 0.974 205 N CA -0.068 52.891 53.050 -0.152 0.000 0.933 205 N CB 0.782 38.857 38.487 -0.685 0.000 1.137 205 N HN 0.667 nan 8.380 nan 0.000 0.498 206 E N 2.070 122.244 120.200 -0.044 0.000 2.197 206 E HA -0.178 4.172 4.350 0.000 0.000 0.184 206 E C -1.738 174.758 176.600 -0.173 0.000 1.439 206 E CA -0.020 56.301 56.400 -0.132 0.000 0.688 206 E CB -0.578 29.111 29.700 -0.018 0.000 1.090 206 E HN 0.668 nan 8.360 nan 0.000 0.341 207 P HA -0.242 nan 4.420 nan 0.000 0.218 207 P C 1.117 178.212 177.300 -0.343 0.000 1.148 207 P CA 1.574 64.520 63.100 -0.257 0.000 0.822 207 P CB -0.014 31.547 31.700 -0.231 0.000 0.784 208 N N 0.331 118.723 118.700 -0.515 0.000 2.223 208 N HA -0.097 4.643 4.740 0.000 0.000 0.185 208 N C 1.573 176.872 175.510 -0.352 0.000 1.016 208 N CA 1.180 53.980 53.050 -0.417 0.000 0.863 208 N CB -1.605 36.515 38.487 -0.613 0.000 0.983 208 N HN 0.086 nan 8.380 nan 0.000 0.429 209 V N 0.734 120.383 119.914 -0.440 0.000 2.407 209 V HA -0.089 4.031 4.120 0.000 0.000 0.245 209 V C 2.662 178.421 176.094 -0.557 0.000 1.041 209 V CA 0.723 62.717 62.300 -0.511 0.000 1.040 209 V CB -0.350 31.139 31.823 -0.557 0.000 0.671 209 V HN 0.089 nan 8.190 nan 0.000 0.455 210 V N 1.213 120.780 119.914 -0.578 0.000 2.252 210 V HA -0.246 3.874 4.120 0.000 0.000 0.249 210 V C 2.582 178.575 176.094 -0.169 0.000 1.056 210 V CA 2.521 64.569 62.300 -0.420 0.000 1.022 210 V CB -1.319 30.329 31.823 -0.292 0.000 0.641 210 V HN 0.613 nan 8.190 nan 0.000 0.445 211 G N -0.910 107.832 108.800 -0.096 0.000 2.430 211 G HA2 -0.009 3.952 3.960 0.000 0.000 0.216 211 G HA3 -0.009 3.952 3.960 0.000 0.000 0.216 211 G C 1.545 176.506 174.900 0.100 0.000 1.146 211 G CA 0.789 45.955 45.100 0.110 0.000 0.793 211 G HN 0.592 nan 8.290 nan 0.000 0.537 212 G N 0.843 109.606 108.800 -0.062 0.000 2.395 212 G HA2 -0.046 3.914 3.960 0.000 0.000 0.214 212 G HA3 -0.046 3.914 3.960 0.000 0.000 0.214 212 G C 1.724 176.539 174.900 -0.142 0.000 1.177 212 G CA 0.471 45.522 45.100 -0.081 0.000 0.794 212 G HN 0.380 nan 8.290 nan 0.000 0.532 213 L N 0.697 121.744 121.223 -0.293 0.000 2.209 213 L HA 0.136 4.476 4.340 0.000 0.000 0.207 213 L C 3.119 179.833 176.870 -0.260 0.000 1.094 213 L CA 0.695 55.308 54.840 -0.378 0.000 0.790 213 L CB -0.626 40.929 42.059 -0.841 0.000 0.932 213 L HN 0.308 nan 8.230 nan 0.000 0.447 214 G N -0.275 108.361 108.800 -0.274 0.000 2.442 214 G HA2 -0.270 3.691 3.960 0.000 0.000 0.219 214 G HA3 -0.270 3.691 3.960 0.000 0.000 0.219 214 G C 1.076 175.594 174.900 -0.636 0.000 1.141 214 G CA 0.920 45.712 45.100 -0.514 0.000 0.763 214 G HN 0.414 nan 8.290 nan 0.000 0.554 215 Y N -1.807 118.490 120.300 -0.006 0.000 2.471 215 Y HA 0.389 4.939 4.550 0.000 0.000 0.249 215 Y C 1.810 177.726 175.900 0.028 0.000 1.116 215 Y CA -0.270 57.862 58.100 0.052 0.000 1.240 215 Y CB 0.815 39.337 38.460 0.103 0.000 1.251 215 Y HN 0.045 nan 8.280 nan 0.000 0.527 216 V N -1.823 118.152 119.914 0.102 0.000 3.161 216 V HA 0.276 4.397 4.120 0.000 0.000 0.221 216 V C 1.635 177.734 176.094 0.008 0.000 1.296 216 V CA 0.602 62.953 62.300 0.085 0.000 1.306 216 V CB -0.465 31.454 31.823 0.160 0.000 1.171 216 V HN 0.191 nan 8.190 nan 0.000 0.513 217 G N 1.630 110.403 108.800 -0.044 0.000 3.197 217 G HA2 0.290 4.250 3.960 0.000 0.000 0.257 217 G HA3 0.290 4.250 3.960 0.000 0.000 0.257 217 G C 1.015 175.869 174.900 -0.076 0.000 0.835 217 G CA 0.639 45.692 45.100 -0.078 0.000 2.001 217 G HN 0.489 nan 8.290 nan 0.000 0.625 218 V N -1.168 118.727 119.914 -0.032 0.000 3.141 218 V HA 0.071 4.191 4.120 0.000 0.000 0.265 218 V C 2.096 178.221 176.094 0.052 0.000 1.126 218 V CA 1.055 63.356 62.300 0.001 0.000 1.141 218 V CB -0.293 31.528 31.823 -0.004 0.000 0.743 218 V HN 0.419 nan 8.190 nan 0.000 0.492 219 K N 1.990 122.412 120.400 0.037 0.000 2.432 219 K HA -0.004 4.317 4.320 0.000 0.000 0.196 219 K C 2.312 178.976 176.600 0.106 0.000 1.038 219 K CA 1.165 57.492 56.287 0.067 0.000 0.986 219 K CB -0.180 32.349 32.500 0.049 0.000 0.782 219 K HN 0.748 nan 8.250 nan 0.000 0.485 220 S N 0.331 116.078 115.700 0.078 0.000 2.442 220 S HA -0.078 4.392 4.470 0.000 0.000 0.236 220 S C 1.540 176.377 174.600 0.395 0.000 1.007 220 S CA 0.717 58.992 58.200 0.124 0.000 0.965 220 S CB -0.563 62.531 63.200 -0.176 0.000 0.773 220 S HN 0.404 nan 8.310 nan 0.000 0.504 221 G N 0.657 109.682 108.800 0.375 0.000 2.246 221 G HA2 -0.231 3.729 3.960 0.000 0.000 0.273 221 G HA3 -0.231 3.729 3.960 0.000 0.000 0.273 221 G C -0.300 174.972 174.900 0.621 0.000 1.055 221 G CA 0.072 45.496 45.100 0.539 0.000 0.851 221 G HN 0.430 nan 8.290 nan 0.000 0.500 222 F N 1.297 121.208 119.950 -0.065 0.000 2.404 222 F HA 0.512 5.039 4.527 0.000 0.000 0.339 222 F C -1.187 173.890 175.800 -1.205 0.000 1.105 222 F CA -2.900 54.775 58.000 -0.542 0.000 1.087 222 F CB 1.592 40.383 39.000 -0.348 0.000 1.143 222 F HN -0.058 nan 8.300 nan 0.000 0.491 223 P HA 0.134 nan 4.420 nan 0.000 0.275 223 P C -2.391 174.342 177.300 -0.946 0.000 1.228 223 P CA -1.397 60.517 63.100 -1.976 0.000 0.786 223 P CB 0.882 31.543 31.700 -1.732 0.000 0.927 224 P HA 0.067 nan 4.420 nan 0.000 0.261 224 P C 0.780 177.876 177.300 -0.340 0.000 1.268 224 P CA 0.412 63.151 63.100 -0.601 0.000 0.833 224 P CB -0.216 31.437 31.700 -0.078 0.000 1.231 225 G N 0.263 108.844 108.800 -0.365 0.000 2.273 225 G HA2 -0.304 3.656 3.960 0.000 0.000 0.280 225 G HA3 -0.304 3.656 3.960 0.000 0.000 0.280 225 G C -0.564 174.400 174.900 0.107 0.000 1.047 225 G CA -0.115 44.980 45.100 -0.008 0.000 0.869 225 G HN 0.485 nan 8.290 nan 0.000 0.502 226 Y N -0.088 120.200 120.300 -0.021 0.000 2.385 226 Y HA 0.564 5.114 4.550 0.000 0.000 0.341 226 Y C 0.425 176.422 175.900 0.162 0.000 0.965 226 Y CA -1.540 56.639 58.100 0.131 0.000 1.180 226 Y CB 0.871 39.500 38.460 0.282 0.000 1.139 226 Y HN 0.252 nan 8.280 nan 0.000 0.502 227 L N 6.423 127.423 121.223 -0.372 0.000 2.407 227 L HA 0.387 4.728 4.340 0.000 0.000 0.282 227 L C -0.548 176.161 176.870 -0.269 0.000 1.110 227 L CA 0.512 55.205 54.840 -0.245 0.000 0.863 227 L CB -0.005 41.909 42.059 -0.242 0.000 1.207 227 L HN 0.580 nan 8.230 nan 0.000 0.454 228 S N 4.150 119.833 115.700 -0.028 0.000 2.599 228 S HA 0.330 4.800 4.470 0.000 0.000 0.269 228 S C 0.714 175.385 174.600 0.119 0.000 1.135 228 S CA -0.602 57.607 58.200 0.016 0.000 1.027 228 S CB 0.111 63.452 63.200 0.235 0.000 1.129 228 S HN 0.403 nan 8.310 nan 0.000 0.458 229 F N 2.670 122.623 119.950 0.005 0.000 2.091 229 F HA -0.040 4.488 4.527 0.000 0.000 0.299 229 F C 2.508 178.279 175.800 -0.048 0.000 1.103 229 F CA 1.872 59.855 58.000 -0.028 0.000 1.228 229 F CB -0.636 38.335 39.000 -0.049 0.000 0.984 229 F HN 0.781 nan 8.300 nan 0.000 0.477 230 E N 0.453 120.744 120.200 0.151 0.000 2.031 230 E HA -0.201 4.149 4.350 0.000 0.000 0.193 230 E C 2.333 178.909 176.600 -0.040 0.000 0.994 230 E CA 1.178 57.594 56.400 0.028 0.000 0.800 230 E CB -0.264 29.436 29.700 -0.000 0.000 0.752 230 E HN 0.355 nan 8.360 nan 0.000 0.447 231 L N 0.937 122.126 121.223 -0.058 0.000 2.201 231 L HA -0.141 4.199 4.340 0.000 0.000 0.212 231 L C 2.831 179.485 176.870 -0.359 0.000 1.105 231 L CA 1.161 55.872 54.840 -0.215 0.000 0.775 231 L CB -0.507 41.440 42.059 -0.187 0.000 0.913 231 L HN 0.236 nan 8.230 nan 0.000 0.440 232 S N -0.035 115.583 115.700 -0.137 0.000 2.368 232 S HA -0.209 4.261 4.470 0.000 0.000 0.225 232 S C 2.083 176.659 174.600 -0.039 0.000 1.030 232 S CA 0.752 58.925 58.200 -0.046 0.000 0.999 232 S CB -0.332 62.956 63.200 0.147 0.000 0.844 232 S HN 0.362 nan 8.310 nan 0.000 0.459 233 R N 0.928 121.406 120.500 -0.038 0.000 2.081 233 R HA 0.004 4.344 4.340 0.000 0.000 0.235 233 R C 2.812 179.125 176.300 0.021 0.000 1.131 233 R CA 1.541 57.625 56.100 -0.027 0.000 0.960 233 R CB -0.365 29.895 30.300 -0.068 0.000 0.856 233 R HN 0.520 nan 8.270 nan 0.000 0.436 234 R N 0.642 121.117 120.500 -0.042 0.000 2.073 234 R HA -0.124 4.216 4.340 0.000 0.000 0.234 234 R C 2.183 178.508 176.300 0.042 0.000 1.134 234 R CA 1.607 57.701 56.100 -0.009 0.000 0.952 234 R CB -0.292 29.954 30.300 -0.089 0.000 0.850 234 R HN 0.214 nan 8.270 nan 0.000 0.433 235 A N 0.852 123.628 122.820 -0.073 0.000 1.908 235 A HA -0.187 4.133 4.320 0.000 0.000 0.218 235 A C 2.125 179.748 177.584 0.065 0.000 1.181 235 A CA 1.570 53.610 52.037 0.005 0.000 0.627 235 A CB -0.363 18.589 19.000 -0.080 0.000 0.818 235 A HN 0.305 nan 8.150 nan 0.000 0.445 236 M N -2.323 117.342 119.600 0.109 0.000 2.200 236 M HA -0.017 4.464 4.480 0.000 0.000 0.265 236 M C 2.093 178.543 176.300 0.251 0.000 1.066 236 M CA 1.064 56.491 55.300 0.211 0.000 1.127 236 M CB -1.479 31.350 32.600 0.382 0.000 1.379 236 M HN 0.610 nan 8.290 nan 0.000 0.420 237 Y N 1.880 122.258 120.300 0.130 0.000 2.145 237 Y HA -0.244 4.307 4.550 0.000 0.000 0.286 237 Y C 2.138 178.076 175.900 0.063 0.000 1.145 237 Y CA 1.770 59.929 58.100 0.098 0.000 1.148 237 Y CB -0.383 38.118 38.460 0.068 0.000 0.981 237 Y HN 0.291 nan 8.280 nan 0.000 0.507 238 N N 0.499 119.267 118.700 0.113 0.000 2.120 238 N HA -0.209 4.531 4.740 0.000 0.000 0.188 238 N C 2.067 177.586 175.510 0.015 0.000 1.024 238 N CA 1.726 54.830 53.050 0.090 0.000 0.852 238 N CB -0.579 38.054 38.487 0.244 0.000 1.003 238 N HN 0.478 nan 8.380 nan 0.000 0.424 239 I N 0.856 121.353 120.570 -0.122 0.000 2.286 239 I HA -0.208 3.963 4.170 0.000 0.000 0.248 239 I C 1.883 177.885 176.117 -0.191 0.000 1.115 239 I CA 0.693 61.745 61.300 -0.413 0.000 1.392 239 I CB 0.027 37.594 38.000 -0.722 0.000 1.065 239 I HN 0.061 nan 8.210 nan 0.000 0.418 240 I N 0.625 121.102 120.570 -0.155 0.000 2.099 240 I HA -0.393 3.777 4.170 0.000 0.000 0.239 240 I C 2.566 178.557 176.117 -0.210 0.000 1.066 240 I CA 1.899 63.029 61.300 -0.283 0.000 1.324 240 I CB -0.457 37.299 38.000 -0.406 0.000 1.037 240 I HN 0.368 nan 8.210 nan 0.000 0.401 241 Q N 0.893 120.553 119.800 -0.232 0.000 2.167 241 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 241 Q C 2.272 178.271 176.000 -0.002 0.000 0.970 241 Q CA 1.352 57.065 55.803 -0.150 0.000 0.855 241 Q CB -0.479 28.143 28.738 -0.194 0.000 0.911 241 Q HN 0.521 nan 8.270 nan 0.000 0.438 242 A N 1.528 124.395 122.820 0.078 0.000 1.933 242 A HA -0.251 4.069 4.320 0.000 0.000 0.218 242 A C 1.915 179.673 177.584 0.290 0.000 1.175 242 A CA 1.768 53.966 52.037 0.269 0.000 0.628 242 A CB -0.782 18.447 19.000 0.382 0.000 0.814 242 A HN 0.585 nan 8.150 nan 0.000 0.444 243 H N 0.106 119.224 119.070 0.079 0.000 2.256 243 H HA 0.026 4.582 4.556 0.000 0.000 0.299 243 H C 2.200 177.559 175.328 0.051 0.000 1.071 243 H CA 2.311 58.414 56.048 0.092 0.000 1.280 243 H CB -0.503 29.231 29.762 -0.047 0.000 1.370 243 H HN 0.335 nan 8.280 nan 0.000 0.490 244 A N 0.544 123.246 122.820 -0.196 0.000 1.903 244 A HA -0.266 4.054 4.320 0.000 0.000 0.219 244 A C 2.456 179.961 177.584 -0.131 0.000 1.191 244 A CA 2.199 54.102 52.037 -0.224 0.000 0.638 244 A CB -0.662 18.249 19.000 -0.148 0.000 0.823 244 A HN 0.444 nan 8.150 nan 0.000 0.451 245 R N -0.520 119.939 120.500 -0.069 0.000 2.075 245 R HA 0.040 4.381 4.340 0.000 0.000 0.232 245 R C 2.390 178.619 176.300 -0.118 0.000 1.126 245 R CA 1.492 57.560 56.100 -0.053 0.000 0.963 245 R CB -0.781 29.519 30.300 -0.001 0.000 0.858 245 R HN 0.506 nan 8.270 nan 0.000 0.435 246 A N -0.636 122.097 122.820 -0.144 0.000 1.902 246 A HA -0.227 4.093 4.320 0.000 0.000 0.217 246 A C 2.040 179.468 177.584 -0.260 0.000 1.181 246 A CA 1.501 53.362 52.037 -0.293 0.000 0.623 246 A CB -0.864 17.933 19.000 -0.340 0.000 0.818 246 A HN 0.492 nan 8.150 nan 0.000 0.443 247 Y N 1.202 121.275 120.300 -0.378 0.000 2.070 247 Y HA -0.269 4.281 4.550 0.000 0.000 0.280 247 Y C 2.002 177.762 175.900 -0.233 0.000 1.148 247 Y CA 2.292 60.191 58.100 -0.334 0.000 1.125 247 Y CB -0.266 37.942 38.460 -0.420 0.000 0.975 247 Y HN 0.357 nan 8.280 nan 0.000 0.492 248 D N -0.381 120.042 120.400 0.040 0.000 2.117 248 D HA -0.154 4.486 4.640 0.000 0.000 0.197 248 D C 2.386 178.604 176.300 -0.138 0.000 0.987 248 D CA 1.512 55.503 54.000 -0.014 0.000 0.829 248 D CB -1.026 39.781 40.800 0.011 0.000 0.961 248 D HN 0.551 nan 8.370 nan 0.000 0.460 249 G N 0.858 109.551 108.800 -0.179 0.000 2.476 249 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 249 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 249 G C 1.805 176.544 174.900 -0.268 0.000 1.164 249 G CA 0.611 45.575 45.100 -0.226 0.000 0.768 249 G HN 0.288 nan 8.290 nan 0.000 0.560 250 I N 0.073 120.435 120.570 -0.347 0.000 2.286 250 I HA -0.062 4.108 4.170 0.000 0.000 0.245 250 I C 2.536 178.446 176.117 -0.345 0.000 1.104 250 I CA 0.814 61.858 61.300 -0.427 0.000 1.397 250 I CB -0.046 37.584 38.000 -0.617 0.000 1.072 250 I HN -0.045 nan 8.210 nan 0.000 0.417 251 K N 0.762 120.951 120.400 -0.352 0.000 2.360 251 K HA -0.082 4.238 4.320 0.000 0.000 0.201 251 K C 2.107 178.616 176.600 -0.151 0.000 1.046 251 K CA 1.425 57.550 56.287 -0.269 0.000 0.945 251 K CB -0.398 31.912 32.500 -0.317 0.000 0.750 251 K HN 0.430 nan 8.250 nan 0.000 0.464 252 S N -0.191 115.421 115.700 -0.145 0.000 2.562 252 S HA -0.036 4.434 4.470 0.000 0.000 0.221 252 S C 1.649 176.204 174.600 -0.075 0.000 0.975 252 S CA 0.646 58.786 58.200 -0.099 0.000 0.918 252 S CB -0.115 63.021 63.200 -0.107 0.000 0.772 252 S HN 0.083 nan 8.310 nan 0.000 0.531 253 V N -3.440 116.425 119.914 -0.081 0.000 3.451 253 V HA 0.556 4.676 4.120 0.000 0.000 0.288 253 V C 0.216 176.308 176.094 -0.003 0.000 1.502 253 V CA -0.016 62.279 62.300 -0.009 0.000 1.026 253 V CB 0.126 31.977 31.823 0.046 0.000 0.840 253 V HN 0.319 nan 8.190 nan 0.000 0.437 254 S N -0.226 115.445 115.700 -0.049 0.000 2.546 254 S HA 0.573 5.044 4.470 0.000 0.000 0.274 254 S C -0.021 174.573 174.600 -0.010 0.000 1.121 254 S CA -0.569 57.630 58.200 -0.002 0.000 0.887 254 S CB 2.312 65.535 63.200 0.040 0.000 1.094 254 S HN 0.344 nan 8.310 nan 0.000 0.474 255 K N 1.286 121.704 120.400 0.029 0.000 2.367 255 K HA 0.214 4.534 4.320 0.000 0.000 0.194 255 K C 0.017 176.656 176.600 0.065 0.000 1.027 255 K CA 0.113 56.420 56.287 0.032 0.000 1.075 255 K CB 0.251 32.772 32.500 0.035 0.000 0.845 255 K HN 0.372 nan 8.250 nan 0.000 0.529 256 K N 1.907 122.368 120.400 0.101 0.000 2.355 256 K HA 0.082 4.402 4.320 0.000 0.000 0.270 256 K C -2.576 174.145 176.600 0.201 0.000 1.003 256 K CA -1.734 54.637 56.287 0.140 0.000 0.957 256 K CB 0.255 32.837 32.500 0.137 0.000 0.939 256 K HN -0.188 nan 8.250 nan 0.000 0.482 257 P HA -0.010 nan 4.420 nan 0.000 0.268 257 P C -1.117 176.472 177.300 0.480 0.000 1.205 257 P CA -0.130 63.197 63.100 0.379 0.000 0.771 257 P CB 0.597 32.586 31.700 0.481 0.000 0.858 258 V N 3.248 123.390 119.914 0.380 0.000 2.444 258 V HA 0.730 4.850 4.120 0.000 0.000 0.294 258 V C 0.702 176.864 176.094 0.114 0.000 1.022 258 V CA -0.187 62.264 62.300 0.251 0.000 0.850 258 V CB 1.414 33.153 31.823 -0.140 0.000 0.992 258 V HN 0.786 nan 8.190 nan 0.000 0.426 259 G N 3.517 112.121 108.800 -0.326 0.000 3.251 259 G HA2 0.874 4.834 3.960 0.000 0.000 0.248 259 G HA3 0.874 4.834 3.960 0.000 0.000 0.248 259 G C -1.399 173.151 174.900 -0.583 0.000 1.320 259 G CA -0.650 43.794 45.100 -1.094 0.000 0.982 259 G HN 0.613 nan 8.290 nan 0.000 0.575 260 I N -0.552 119.601 120.570 -0.696 0.000 2.827 260 I HA 0.488 4.658 4.170 0.000 0.000 0.298 260 I C -1.353 174.627 176.117 -0.228 0.000 1.235 260 I CA -1.075 60.043 61.300 -0.304 0.000 1.021 260 I CB 2.406 40.242 38.000 -0.274 0.000 1.259 260 I HN 0.314 nan 8.210 nan 0.000 0.427 261 I N 6.588 127.129 120.570 -0.049 0.000 2.354 261 I HA 0.349 4.520 4.170 0.000 0.000 0.292 261 I C -1.348 174.846 176.117 0.128 0.000 0.989 261 I CA -0.488 60.850 61.300 0.062 0.000 1.188 261 I CB 1.500 39.547 38.000 0.078 0.000 1.342 261 I HN 0.415 nan 8.210 nan 0.000 0.457 262 Y N 4.721 125.037 120.300 0.027 0.000 2.524 262 Y HA 0.710 5.260 4.550 0.000 0.000 0.347 262 Y C -0.360 175.578 175.900 0.064 0.000 1.005 262 Y CA -0.944 57.162 58.100 0.010 0.000 1.025 262 Y CB 1.931 40.470 38.460 0.131 0.000 1.275 262 Y HN 0.582 nan 8.280 nan 0.000 0.460 263 A N 4.878 127.523 122.820 -0.292 0.000 2.320 263 A HA 0.497 4.817 4.320 0.000 0.000 0.287 263 A C -0.933 176.645 177.584 -0.009 0.000 1.181 263 A CA -0.439 51.503 52.037 -0.158 0.000 0.831 263 A CB -0.075 18.744 19.000 -0.302 0.000 1.102 263 A HN 0.738 nan 8.150 nan 0.000 0.513 264 N N 1.061 119.831 118.700 0.117 0.000 2.238 264 N HA 0.526 5.266 4.740 0.000 0.000 0.302 264 N C -1.155 174.385 175.510 0.050 0.000 1.072 264 N CA -0.367 52.789 53.050 0.177 0.000 0.792 264 N CB 2.268 40.957 38.487 0.336 0.000 1.425 264 N HN 0.500 nan 8.380 nan 0.000 0.478 265 S N -0.090 115.545 115.700 -0.109 0.000 2.536 265 S HA 0.331 4.801 4.470 0.000 0.000 0.298 265 S C -0.169 174.258 174.600 -0.288 0.000 1.083 265 S CA -0.647 57.382 58.200 -0.285 0.000 0.995 265 S CB 1.938 64.775 63.200 -0.605 0.000 1.058 265 S HN 0.450 nan 8.310 nan 0.000 0.488 266 S N 2.058 117.768 115.700 0.016 0.000 2.416 266 S HA 0.439 4.909 4.470 0.000 0.000 0.287 266 S C -0.801 173.686 174.600 -0.189 0.000 1.139 266 S CA -0.579 57.642 58.200 0.035 0.000 1.058 266 S CB -0.650 62.732 63.200 0.304 0.000 0.967 266 S HN 0.395 nan 8.310 nan 0.000 0.495 267 F N 4.276 124.225 119.950 -0.002 0.000 2.467 267 F HA 0.400 4.927 4.527 0.000 0.000 0.362 267 F C 1.077 176.842 175.800 -0.058 0.000 1.090 267 F CA -0.118 57.841 58.000 -0.068 0.000 1.202 267 F CB 0.753 39.676 39.000 -0.129 0.000 1.113 267 F HN 0.366 nan 8.300 nan 0.000 0.541 268 Q N 4.799 124.625 119.800 0.043 0.000 2.372 268 Q HA 0.369 4.709 4.340 0.000 0.000 0.273 268 Q C -2.739 173.227 176.000 -0.057 0.000 1.078 268 Q CA -2.215 53.574 55.803 -0.022 0.000 0.806 268 Q CB 2.580 31.231 28.738 -0.145 0.000 1.332 268 Q HN 0.257 nan 8.270 nan 0.000 0.435 269 P HA 0.078 nan 4.420 nan 0.000 0.280 269 P C 0.563 177.805 177.300 -0.096 0.000 1.244 269 P CA -0.434 62.637 63.100 -0.049 0.000 0.784 269 P CB 1.123 32.812 31.700 -0.017 0.000 0.913 270 L N 3.267 124.427 121.223 -0.106 0.000 2.017 270 L HA -0.033 4.308 4.340 0.000 0.000 0.208 270 L C 1.050 177.885 176.870 -0.059 0.000 1.073 270 L CA 2.410 57.174 54.840 -0.127 0.000 0.745 270 L CB -0.844 41.165 42.059 -0.082 0.000 0.894 270 L HN 0.599 nan 8.230 nan 0.000 0.432 271 T N -4.703 109.836 114.554 -0.026 0.000 2.907 271 T HA 0.331 4.681 4.350 0.000 0.000 0.290 271 T C 0.429 175.129 174.700 -0.000 0.000 1.066 271 T CA -0.084 62.014 62.100 -0.004 0.000 1.012 271 T CB 1.185 70.058 68.868 0.007 0.000 1.184 271 T HN 0.257 nan 8.240 nan 0.000 0.522 272 D N -0.353 120.052 120.400 0.009 0.000 2.392 272 D HA -0.053 4.587 4.640 0.000 0.000 0.228 272 D C 0.973 177.279 176.300 0.009 0.000 1.003 272 D CA 0.594 54.601 54.000 0.012 0.000 0.917 272 D CB -0.196 40.614 40.800 0.017 0.000 0.890 272 D HN 0.626 nan 8.370 nan 0.000 0.532 273 K N 0.007 120.412 120.400 0.008 0.000 2.469 273 K HA 0.067 4.387 4.320 0.000 0.000 0.201 273 K C -0.071 176.532 176.600 0.005 0.000 1.028 273 K CA 0.035 56.326 56.287 0.008 0.000 1.170 273 K CB 0.534 33.040 32.500 0.010 0.000 0.874 273 K HN 0.130 nan 8.250 nan 0.000 0.507 274 D N 0.298 120.699 120.400 0.001 0.000 2.599 274 D HA 0.143 4.783 4.640 0.000 0.000 0.249 274 D C 1.236 177.527 176.300 -0.015 0.000 1.313 274 D CA 0.037 54.034 54.000 -0.004 0.000 0.815 274 D CB 0.615 41.411 40.800 -0.008 0.000 1.077 274 D HN 0.090 nan 8.370 nan 0.000 0.492 275 M N -0.101 119.494 119.600 -0.010 0.000 2.288 275 M HA -0.035 4.446 4.480 0.000 0.000 0.266 275 M C 2.069 178.353 176.300 -0.027 0.000 1.072 275 M CA 0.995 56.288 55.300 -0.012 0.000 1.132 275 M CB -0.117 32.484 32.600 0.002 0.000 1.386 275 M HN 0.005 nan 8.290 nan 0.000 0.432 276 E N 1.281 121.467 120.200 -0.024 0.000 2.077 276 E HA -0.156 4.194 4.350 0.000 0.000 0.193 276 E C 2.006 178.562 176.600 -0.073 0.000 0.989 276 E CA 1.555 57.935 56.400 -0.033 0.000 0.800 276 E CB -0.009 29.682 29.700 -0.015 0.000 0.746 276 E HN 0.385 nan 8.360 nan 0.000 0.452 277 A N 0.586 123.365 122.820 -0.067 0.000 1.917 277 A HA -0.208 4.112 4.320 0.000 0.000 0.219 277 A C 2.469 179.871 177.584 -0.303 0.000 1.182 277 A CA 1.795 53.755 52.037 -0.127 0.000 0.633 277 A CB -0.945 18.040 19.000 -0.025 0.000 0.819 277 A HN 0.261 nan 8.150 nan 0.000 0.448 278 V N -0.081 119.723 119.914 -0.184 0.000 2.343 278 V HA -0.287 3.833 4.120 0.000 0.000 0.247 278 V C 2.444 178.384 176.094 -0.257 0.000 1.051 278 V CA 2.413 64.603 62.300 -0.184 0.000 1.036 278 V CB -0.789 31.009 31.823 -0.041 0.000 0.654 278 V HN 0.675 nan 8.190 nan 0.000 0.451 279 E N -0.473 119.628 120.200 -0.164 0.000 2.047 279 E HA -0.206 4.144 4.350 0.000 0.000 0.191 279 E C 2.248 178.739 176.600 -0.182 0.000 0.987 279 E CA 1.437 57.774 56.400 -0.104 0.000 0.799 279 E CB -0.238 29.448 29.700 -0.023 0.000 0.752 279 E HN 0.536 nan 8.360 nan 0.000 0.449 280 M N 0.699 120.153 119.600 -0.243 0.000 2.108 280 M HA -0.187 4.293 4.480 0.000 0.000 0.261 280 M C 2.542 178.515 176.300 -0.545 0.000 1.066 280 M CA 1.610 56.747 55.300 -0.272 0.000 1.107 280 M CB -0.349 32.150 32.600 -0.168 0.000 1.356 280 M HN 0.129 nan 8.290 nan 0.000 0.406 281 A N 0.296 122.464 122.820 -1.087 0.000 1.933 281 A HA -0.183 4.137 4.320 0.000 0.000 0.218 281 A C 1.940 178.807 177.584 -1.196 0.000 1.175 281 A CA 1.825 53.011 52.037 -1.418 0.000 0.628 281 A CB -0.657 17.318 19.000 -1.709 0.000 0.814 281 A HN 0.568 nan 8.150 nan 0.000 0.444 282 E N -0.130 119.530 120.200 -0.901 0.000 2.072 282 E HA -0.152 4.198 4.350 0.000 0.000 0.191 282 E C 1.800 178.068 176.600 -0.553 0.000 0.985 282 E CA 0.917 56.875 56.400 -0.737 0.000 0.801 282 E CB -0.201 29.181 29.700 -0.530 0.000 0.750 282 E HN 0.533 nan 8.360 nan 0.000 0.452 283 N N 1.420 120.014 118.700 -0.176 0.000 2.036 283 N HA -0.169 4.572 4.740 0.000 0.000 0.195 283 N C 1.401 177.005 175.510 0.155 0.000 1.037 283 N CA 1.436 54.563 53.050 0.130 0.000 0.855 283 N CB -0.394 38.173 38.487 0.133 0.000 1.033 283 N HN 0.148 nan 8.380 nan 0.000 0.423 284 D N 0.313 120.712 120.400 -0.003 0.000 2.178 284 D HA -0.027 4.613 4.640 0.000 0.000 0.202 284 D C 1.142 177.516 176.300 0.123 0.000 0.974 284 D CA 0.775 54.770 54.000 -0.008 0.000 0.841 284 D CB -0.218 40.577 40.800 -0.007 0.000 0.953 284 D HN 0.326 nan 8.370 nan 0.000 0.478 285 N N -0.495 118.271 118.700 0.111 0.000 2.282 285 N HA 0.095 4.836 4.740 0.000 0.000 0.185 285 N C 1.441 177.209 175.510 0.430 0.000 1.099 285 N CA 0.129 53.354 53.050 0.291 0.000 0.878 285 N CB 1.568 40.206 38.487 0.252 0.000 0.993 285 N HN 0.092 nan 8.380 nan 0.000 0.481 286 R N -0.823 119.815 120.500 0.231 0.000 3.749 286 R HA 0.189 4.529 4.340 0.000 0.000 0.142 286 R C 1.225 177.670 176.300 0.242 0.000 0.750 286 R CA -0.030 56.099 56.100 0.049 0.000 1.004 286 R CB -0.192 29.736 30.300 -0.621 0.000 1.509 286 R HN 0.001 nan 8.270 nan 0.000 0.494 287 W N 1.572 123.028 121.300 0.260 0.000 2.381 287 W HA -0.187 4.473 4.660 0.000 0.000 0.301 287 W C 1.996 178.650 176.519 0.225 0.000 1.205 287 W CA 0.434 57.930 57.345 0.250 0.000 1.285 287 W CB -0.414 29.132 29.460 0.142 0.000 1.133 287 W HN 0.367 nan 8.180 nan 0.000 0.521 288 W N 0.769 122.282 121.300 0.356 0.000 2.305 288 W HA -0.311 4.349 4.660 0.000 0.000 0.308 288 W C 1.790 178.419 176.519 0.183 0.000 1.226 288 W CA 1.299 58.777 57.345 0.221 0.000 1.253 288 W CB -1.943 27.611 29.460 0.157 0.000 1.146 288 W HN 0.061 nan 8.180 nan 0.000 0.507 289 F N 0.414 119.607 119.950 -1.262 0.000 2.128 289 F HA -0.016 4.511 4.527 0.000 0.000 0.295 289 F C 2.245 177.537 175.800 -0.846 0.000 1.100 289 F CA 1.859 58.955 58.000 -1.505 0.000 1.260 289 F CB -0.940 37.158 39.000 -1.503 0.000 1.009 289 F HN -0.267 nan 8.300 nan 0.000 0.476 290 F N 0.654 120.445 119.950 -0.264 0.000 2.293 290 F HA -0.095 4.432 4.527 0.000 0.000 0.297 290 F C 2.100 177.712 175.800 -0.314 0.000 1.089 290 F CA 1.066 58.887 58.000 -0.299 0.000 1.377 290 F CB -0.536 38.392 39.000 -0.121 0.000 1.051 290 F HN -0.093 nan 8.300 nan 0.000 0.511 291 D N 0.238 120.695 120.400 0.095 0.000 2.178 291 D HA -0.149 4.491 4.640 0.000 0.000 0.201 291 D C 2.259 178.506 176.300 -0.088 0.000 0.980 291 D CA 1.210 55.255 54.000 0.075 0.000 0.842 291 D CB -0.453 40.445 40.800 0.163 0.000 0.948 291 D HN 0.243 nan 8.370 nan 0.000 0.472 292 A N 1.058 123.741 122.820 -0.227 0.000 1.841 292 A HA -0.114 4.207 4.320 0.000 0.000 0.214 292 A C 2.244 179.614 177.584 -0.357 0.000 1.195 292 A CA 1.450 53.310 52.037 -0.295 0.000 0.611 292 A CB -0.804 17.945 19.000 -0.418 0.000 0.835 292 A HN 0.375 nan 8.150 nan 0.000 0.443 293 I N -3.495 116.752 120.570 -0.537 0.000 3.111 293 I HA 0.095 4.266 4.170 0.000 0.000 0.272 293 I C 1.796 177.709 176.117 -0.339 0.000 1.268 293 I CA 0.946 61.967 61.300 -0.466 0.000 1.467 293 I CB -0.094 37.516 38.000 -0.650 0.000 1.087 293 I HN 0.223 nan 8.210 nan 0.000 0.467 294 I N 0.557 120.947 120.570 -0.300 0.000 2.899 294 I HA 0.094 4.264 4.170 0.000 0.000 0.257 294 I C 2.267 178.298 176.117 -0.144 0.000 1.115 294 I CA 0.391 61.551 61.300 -0.233 0.000 1.451 294 I CB 0.071 37.880 38.000 -0.319 0.000 1.251 294 I HN -0.038 nan 8.210 nan 0.000 0.456 295 R N 0.663 121.101 120.500 -0.103 0.000 2.334 295 R HA 0.236 4.576 4.340 0.000 0.000 0.216 295 R C 1.254 177.518 176.300 -0.060 0.000 0.905 295 R CA 0.604 56.675 56.100 -0.049 0.000 1.064 295 R CB 0.562 30.866 30.300 0.007 0.000 1.046 295 R HN 0.437 nan 8.270 nan 0.000 0.508 296 G N 1.746 110.487 108.800 -0.098 0.000 2.175 296 G HA2 -0.338 3.622 3.960 0.000 0.000 0.265 296 G HA3 -0.338 3.622 3.960 0.000 0.000 0.265 296 G C -0.285 174.584 174.900 -0.051 0.000 0.979 296 G CA 0.295 45.343 45.100 -0.087 0.000 0.663 296 G HN 0.422 nan 8.290 nan 0.000 0.533 297 E N -0.176 120.004 120.200 -0.034 0.000 2.105 297 E HA 0.610 4.960 4.350 0.000 0.000 0.285 297 E C -0.008 176.612 176.600 0.033 0.000 1.055 297 E CA -0.246 56.159 56.400 0.008 0.000 0.843 297 E CB 1.392 31.109 29.700 0.028 0.000 1.067 297 E HN 0.466 nan 8.360 nan 0.000 0.398 298 I N 1.632 122.238 120.570 0.060 0.000 2.769 298 I HA 0.227 4.397 4.170 0.000 0.000 0.298 298 I C -0.823 175.365 176.117 0.118 0.000 1.128 298 I CA -0.489 60.883 61.300 0.121 0.000 1.031 298 I CB 2.371 40.455 38.000 0.138 0.000 1.235 298 I HN 0.249 nan 8.210 nan 0.000 0.423 299 T N 6.331 120.968 114.554 0.138 0.000 2.832 299 T HA 0.347 4.698 4.350 0.000 0.000 0.313 299 T C -0.320 174.405 174.700 0.042 0.000 1.035 299 T CA -0.281 61.863 62.100 0.073 0.000 0.950 299 T CB -0.040 68.859 68.868 0.052 0.000 0.984 299 T HN 0.416 nan 8.240 nan 0.000 0.486 300 R N 2.443 122.949 120.500 0.010 0.000 2.514 300 R HA 0.600 4.940 4.340 0.000 0.000 0.301 300 R C 0.997 177.248 176.300 -0.083 0.000 0.962 300 R CA 0.312 56.365 56.100 -0.077 0.000 0.882 300 R CB 0.944 31.201 30.300 -0.072 0.000 1.143 300 R HN 0.806 nan 8.270 nan 0.000 0.452 301 G N 3.412 112.138 108.800 -0.124 0.000 2.611 301 G HA2 -0.400 3.560 3.960 0.000 0.000 0.301 301 G HA3 -0.400 3.560 3.960 0.000 0.000 0.301 301 G C 0.035 174.894 174.900 -0.068 0.000 1.233 301 G CA 0.559 45.603 45.100 -0.092 0.000 0.993 301 G HN 0.805 nan 8.290 nan 0.000 0.553 302 N N 1.167 119.837 118.700 -0.050 0.000 2.275 302 N HA 0.387 5.128 4.740 0.000 0.000 0.236 302 N C -0.374 175.120 175.510 -0.026 0.000 1.154 302 N CA 0.002 53.029 53.050 -0.039 0.000 0.866 302 N CB 0.853 39.318 38.487 -0.037 0.000 1.093 302 N HN 0.417 nan 8.380 nan 0.000 0.515 303 E N 1.170 121.357 120.200 -0.022 0.000 2.248 303 E HA 0.268 4.618 4.350 0.000 0.000 0.267 303 E C -1.191 175.411 176.600 0.004 0.000 0.877 303 E CA -0.663 55.731 56.400 -0.010 0.000 0.759 303 E CB 1.148 30.841 29.700 -0.012 0.000 1.182 303 E HN -0.053 nan 8.360 nan 0.000 0.418 304 K N 4.040 124.445 120.400 0.010 0.000 2.310 304 K HA 0.368 4.688 4.320 0.000 0.000 0.290 304 K C -0.147 176.464 176.600 0.019 0.000 1.077 304 K CA -0.069 56.231 56.287 0.022 0.000 0.922 304 K CB 0.056 32.569 32.500 0.021 0.000 1.057 304 K HN 0.444 nan 8.250 nan 0.000 0.479 305 I N -1.605 118.980 120.570 0.026 0.000 3.170 305 I HA 0.583 4.754 4.170 0.000 0.000 0.312 305 I C -0.674 175.454 176.117 0.019 0.000 1.085 305 I CA -1.470 59.843 61.300 0.021 0.000 0.999 305 I CB 1.705 39.719 38.000 0.023 0.000 1.233 305 I HN 0.020 nan 8.210 nan 0.000 0.467 306 V N 2.245 122.165 119.914 0.010 0.000 2.409 306 V HA 0.480 4.600 4.120 0.000 0.000 0.291 306 V C -0.107 175.986 176.094 -0.002 0.000 1.020 306 V CA -0.496 61.804 62.300 -0.000 0.000 0.848 306 V CB 1.260 33.079 31.823 -0.007 0.000 0.990 306 V HN 0.609 nan 8.190 nan 0.000 0.430 307 R N 2.851 123.345 120.500 -0.010 0.000 2.229 307 R HA 0.309 4.649 4.340 0.000 0.000 0.328 307 R C 0.116 176.396 176.300 -0.033 0.000 1.009 307 R CA -0.581 55.511 56.100 -0.013 0.000 0.864 307 R CB 1.215 31.510 30.300 -0.009 0.000 1.085 307 R HN 0.673 nan 8.270 nan 0.000 0.453 308 D N 1.639 122.025 120.400 -0.025 0.000 2.224 308 D HA -0.158 4.482 4.640 0.000 0.000 0.205 308 D C 1.060 177.335 176.300 -0.041 0.000 0.965 308 D CA 1.234 55.216 54.000 -0.030 0.000 0.852 308 D CB 0.223 41.012 40.800 -0.018 0.000 0.947 308 D HN 0.639 nan 8.370 nan 0.000 0.494 309 D N 0.185 120.562 120.400 -0.039 0.000 2.363 309 D HA -0.084 4.556 4.640 0.000 0.000 0.220 309 D C 1.928 178.178 176.300 -0.083 0.000 0.994 309 D CA 0.198 54.170 54.000 -0.047 0.000 0.890 309 D CB -0.015 40.768 40.800 -0.028 0.000 0.906 309 D HN 0.268 nan 8.370 nan 0.000 0.530 310 L N -0.355 120.808 121.223 -0.100 0.000 2.388 310 L HA 0.121 4.461 4.340 0.000 0.000 0.209 310 L C 1.397 178.163 176.870 -0.173 0.000 1.061 310 L CA -0.250 54.502 54.840 -0.147 0.000 0.834 310 L CB -0.064 41.905 42.059 -0.149 0.000 1.029 310 L HN -0.161 nan 8.230 nan 0.000 0.473 311 K N 0.887 121.207 120.400 -0.133 0.000 2.524 311 K HA 0.058 4.378 4.320 0.000 0.000 0.279 311 K C 0.987 177.491 176.600 -0.160 0.000 0.993 311 K CA 0.987 57.196 56.287 -0.129 0.000 1.030 311 K CB 0.305 32.756 32.500 -0.082 0.000 0.891 311 K HN 0.286 nan 8.250 nan 0.000 0.488 312 G N 3.317 112.013 108.800 -0.173 0.000 2.155 312 G HA2 -0.282 3.678 3.960 0.000 0.000 0.257 312 G HA3 -0.282 3.678 3.960 0.000 0.000 0.257 312 G C 0.033 174.711 174.900 -0.369 0.000 0.983 312 G CA 0.389 45.378 45.100 -0.185 0.000 0.676 312 G HN 0.608 nan 8.290 nan 0.000 0.528 313 R N -0.634 119.554 120.500 -0.519 0.000 4.680 313 R HA 0.695 5.035 4.340 0.000 0.000 0.222 313 R C -0.241 175.574 176.300 -0.809 0.000 1.803 313 R CA -0.080 55.366 56.100 -1.090 0.000 1.560 313 R CB -0.093 29.775 30.300 -0.721 0.000 1.412 313 R HN 0.463 nan 8.270 nan 0.000 0.815 314 L N -0.541 120.369 121.223 -0.522 0.000 2.787 314 L HA 0.232 4.572 4.340 0.000 0.000 0.260 314 L C -0.750 176.164 176.870 0.074 0.000 0.921 314 L CA 0.019 54.820 54.840 -0.066 0.000 0.984 314 L CB 2.023 44.007 42.059 -0.125 0.000 1.519 314 L HN 0.142 nan 8.230 nan 0.000 0.452 315 D N 2.914 123.436 120.400 0.203 0.000 2.379 315 D HA 0.140 4.780 4.640 0.000 0.000 0.218 315 D C -0.369 176.030 176.300 0.165 0.000 1.006 315 D CA 0.870 55.026 54.000 0.260 0.000 0.893 315 D CB 0.502 41.555 40.800 0.422 0.000 1.019 315 D HN 0.491 nan 8.370 nan 0.000 0.503 316 W N 0.452 121.666 121.300 -0.144 0.000 3.062 316 W HA 0.611 5.271 4.660 0.000 0.000 0.336 316 W C -1.846 174.558 176.519 -0.191 0.000 1.224 316 W CA -1.033 56.059 57.345 -0.422 0.000 1.159 316 W CB 0.476 29.399 29.460 -0.896 0.000 1.454 316 W HN -0.401 nan 8.180 nan 0.000 0.569 317 I N 2.190 122.763 120.570 0.005 0.000 2.382 317 I HA 0.392 4.562 4.170 0.000 0.000 0.286 317 I C 0.712 176.890 176.117 0.100 0.000 1.002 317 I CA -0.735 60.469 61.300 -0.160 0.000 1.135 317 I CB 1.813 39.525 38.000 -0.480 0.000 1.288 317 I HN 0.617 nan 8.210 nan 0.000 0.448 318 G N 6.135 114.955 108.800 0.034 0.000 2.365 318 G HA2 0.421 4.382 3.960 0.000 0.000 0.293 318 G HA3 0.421 4.382 3.960 0.000 0.000 0.293 318 G C -0.351 174.649 174.900 0.167 0.000 1.128 318 G CA -0.211 45.059 45.100 0.284 0.000 0.971 318 G HN 0.371 nan 8.290 nan 0.000 0.422 319 V N 4.363 124.390 119.914 0.188 0.000 2.334 319 V HA 0.150 4.270 4.120 0.000 0.000 0.267 319 V C -0.251 175.979 176.094 0.226 0.000 1.040 319 V CA -0.997 61.420 62.300 0.194 0.000 0.866 319 V CB 0.534 32.471 31.823 0.190 0.000 1.019 319 V HN 0.598 nan 8.190 nan 0.000 0.468 320 N N 3.962 122.802 118.700 0.233 0.000 2.455 320 N HA 0.529 5.269 4.740 0.000 0.000 0.280 320 N C -1.029 174.636 175.510 0.258 0.000 1.055 320 N CA -0.252 52.919 53.050 0.201 0.000 0.961 320 N CB 1.275 39.869 38.487 0.179 0.000 1.121 320 N HN 0.696 nan 8.380 nan 0.000 0.476 321 Y N 1.704 122.001 120.300 -0.005 0.000 2.399 321 Y HA 0.293 4.843 4.550 0.000 0.000 0.327 321 Y C -1.089 174.724 175.900 -0.145 0.000 1.111 321 Y CA -0.551 57.570 58.100 0.035 0.000 1.047 321 Y CB 0.645 39.167 38.460 0.103 0.000 1.259 321 Y HN 0.617 nan 8.280 nan 0.000 0.434 322 Y N 2.096 121.976 120.300 -0.700 0.000 2.652 322 Y HA 0.383 4.933 4.550 0.000 0.000 0.275 322 Y C 0.968 176.592 175.900 -0.460 0.000 1.133 322 Y CA 0.619 58.529 58.100 -0.317 0.000 1.246 322 Y CB 1.554 39.949 38.460 -0.108 0.000 1.334 322 Y HN 0.611 nan 8.280 nan 0.000 0.493 323 T N -0.434 113.667 114.554 -0.754 0.000 2.658 323 T HA 0.406 4.756 4.350 0.000 0.000 0.305 323 T C -1.594 173.009 174.700 -0.162 0.000 1.551 323 T CA -0.961 61.006 62.100 -0.222 0.000 0.985 323 T CB 1.031 69.924 68.868 0.041 0.000 1.731 323 T HN 0.198 nan 8.240 nan 0.000 0.486 324 R N 0.108 120.617 120.500 0.015 0.000 2.608 324 R HA 0.835 5.175 4.340 0.000 0.000 0.255 324 R C -0.942 175.198 176.300 -0.266 0.000 1.086 324 R CA -0.641 55.385 56.100 -0.123 0.000 1.125 324 R CB 0.635 30.706 30.300 -0.383 0.000 1.193 324 R HN 0.451 nan 8.270 nan 0.000 0.553 325 T N 0.880 115.223 114.554 -0.352 0.000 2.841 325 T HA 0.307 4.657 4.350 0.000 0.000 0.285 325 T C -0.739 173.842 174.700 -0.198 0.000 0.991 325 T CA -0.715 61.211 62.100 -0.290 0.000 0.966 325 T CB 1.725 70.405 68.868 -0.313 0.000 0.962 325 T HN 0.334 nan 8.240 nan 0.000 0.438 326 V N 4.549 124.344 119.914 -0.198 0.000 2.465 326 V HA 0.574 4.694 4.120 0.000 0.000 0.279 326 V C 0.284 176.331 176.094 -0.077 0.000 1.045 326 V CA -0.500 61.650 62.300 -0.250 0.000 0.938 326 V CB 1.156 32.590 31.823 -0.648 0.000 0.986 326 V HN 0.766 nan 8.190 nan 0.000 0.467 327 V N 2.963 122.863 119.914 -0.023 0.000 2.823 327 V HA 0.849 4.969 4.120 0.000 0.000 0.312 327 V C -0.638 175.472 176.094 0.027 0.000 1.072 327 V CA -1.018 61.320 62.300 0.064 0.000 0.937 327 V CB 1.797 33.687 31.823 0.112 0.000 1.013 327 V HN 0.954 nan 8.190 nan 0.000 0.430 328 K N 2.098 122.539 120.400 0.068 0.000 2.350 328 K HA 0.704 5.024 4.320 0.000 0.000 0.241 328 K C -0.467 176.182 176.600 0.082 0.000 0.994 328 K CA -1.112 55.204 56.287 0.049 0.000 0.839 328 K CB 1.909 34.429 32.500 0.034 0.000 1.244 328 K HN 0.518 nan 8.250 nan 0.000 0.443 329 R N 0.905 121.437 120.500 0.054 0.000 2.543 329 R HA 0.260 4.601 4.340 0.000 0.000 0.277 329 R C -0.633 175.694 176.300 0.046 0.000 1.074 329 R CA 0.049 56.184 56.100 0.058 0.000 1.076 329 R CB 1.023 31.343 30.300 0.034 0.000 0.993 329 R HN 0.819 nan 8.270 nan 0.000 0.459 330 T N 1.827 116.407 114.554 0.043 0.000 2.924 330 T HA 0.302 4.653 4.350 0.000 0.000 0.291 330 T C 1.308 176.013 174.700 0.010 0.000 1.045 330 T CA -0.012 62.097 62.100 0.015 0.000 1.015 330 T CB 1.810 70.672 68.868 -0.010 0.000 1.103 330 T HN 0.602 nan 8.240 nan 0.000 0.496 331 E N 1.128 121.329 120.200 0.001 0.000 2.077 331 E HA -0.082 4.268 4.350 0.000 0.000 0.193 331 E C 2.217 178.813 176.600 -0.007 0.000 0.989 331 E CA 1.972 58.371 56.400 -0.001 0.000 0.800 331 E CB -1.107 nan 29.700 nan 0.000 0.746 331 E HN 0.722 nan 8.360 nan 0.000 0.452 332 K N -0.250 120.139 120.400 -0.018 0.000 2.432 332 K HA 0.454 4.775 4.320 0.000 0.000 0.196 332 K C 1.686 178.264 176.600 -0.037 0.000 1.038 332 K CA 1.586 57.854 56.287 -0.031 0.000 0.986 332 K CB -0.229 nan 32.500 nan 0.000 0.782 332 K HN 1.172 nan 8.250 nan 0.000 0.485 333 G N -1.661 107.128 108.800 -0.019 0.000 2.198 333 G HA2 0.317 4.277 3.960 0.000 0.000 0.057 333 G HA3 0.317 4.277 3.960 0.000 0.000 0.057 333 G C -0.987 173.962 174.900 0.082 0.000 0.803 333 G CA 0.232 45.339 45.100 0.012 0.000 1.140 333 G HN 1.133 nan 8.290 nan 0.000 0.405 334 Y N -0.215 120.053 120.300 -0.053 0.000 2.581 334 Y HA 0.770 5.321 4.550 0.000 0.000 0.337 334 Y C -0.757 175.119 175.900 -0.041 0.000 1.108 334 Y CA -1.040 57.031 58.100 -0.048 0.000 1.033 334 Y CB 1.705 40.125 38.460 -0.066 0.000 1.318 334 Y HN 1.260 nan 8.280 nan 0.000 0.459 335 V N 0.312 120.263 119.914 0.062 0.000 2.789 335 V HA 0.806 4.926 4.120 0.000 0.000 0.311 335 V C -0.125 176.060 176.094 0.151 0.000 1.073 335 V CA -0.526 61.772 62.300 -0.003 0.000 0.921 335 V CB 1.093 32.899 31.823 -0.028 0.000 1.009 335 V HN 1.253 nan 8.190 nan 0.000 0.426 336 S N 3.976 119.757 115.700 0.134 0.000 2.576 336 S HA 0.684 5.154 4.470 0.000 0.000 0.276 336 S C -0.449 174.192 174.600 0.069 0.000 1.339 336 S CA -0.483 57.792 58.200 0.125 0.000 1.039 336 S CB 0.674 63.941 63.200 0.112 0.000 0.902 336 S HN 0.762 nan 8.310 nan 0.000 0.516 337 L N 2.470 123.734 121.223 0.070 0.000 2.296 337 L HA 0.583 4.923 4.340 0.000 0.000 0.286 337 L C 1.060 178.010 176.870 0.135 0.000 1.023 337 L CA -0.548 54.366 54.840 0.122 0.000 0.812 337 L CB 1.393 43.567 42.059 0.191 0.000 1.223 337 L HN 0.994 nan 8.230 nan 0.000 0.421 338 G N 0.640 109.487 108.800 0.077 0.000 2.544 338 G HA2 0.412 4.373 3.960 0.000 0.000 0.242 338 G HA3 0.412 4.373 3.960 0.000 0.000 0.242 338 G C 0.864 175.753 174.900 -0.018 0.000 1.247 338 G CA 0.438 45.554 45.100 0.026 0.000 0.840 338 G HN 1.026 nan 8.290 nan 0.000 0.578 339 G N -0.845 107.899 108.800 -0.094 0.000 2.175 339 G HA2 -0.211 3.749 3.960 0.000 0.000 0.244 339 G HA3 -0.211 3.749 3.960 0.000 0.000 0.244 339 G C 0.037 174.654 174.900 -0.471 0.000 0.982 339 G CA 0.742 45.677 45.100 -0.275 0.000 0.641 339 G HN 0.836 nan 8.290 nan 0.000 0.527 340 Y N -0.938 119.334 120.300 -0.047 0.000 2.634 340 Y HA 0.589 5.140 4.550 0.000 0.000 0.340 340 Y C 1.476 177.305 175.900 -0.118 0.000 1.058 340 Y CA 0.082 58.138 58.100 -0.073 0.000 1.081 340 Y CB 0.914 39.308 38.460 -0.110 0.000 1.295 340 Y HN 1.031 nan 8.280 nan 0.000 0.487 341 G N 1.080 109.924 108.800 0.073 0.000 2.690 341 G HA2 -0.410 3.550 3.960 0.000 0.000 0.334 341 G HA3 -0.410 3.550 3.960 0.000 0.000 0.334 341 G C 1.013 175.907 174.900 -0.010 0.000 1.250 341 G CA 1.109 46.184 45.100 -0.041 0.000 0.994 341 G HN 1.145 nan 8.290 nan 0.000 0.549 342 H N 1.607 120.600 119.070 -0.127 0.000 2.548 342 H HA 0.300 4.856 4.556 0.000 0.000 0.265 342 H C 1.755 177.112 175.328 0.048 0.000 0.969 342 H CA 0.963 56.896 56.048 -0.192 0.000 1.155 342 H CB -0.170 29.207 29.762 -0.641 0.000 1.394 342 H HN 0.787 nan 8.280 nan 0.000 0.570 343 G N 1.412 110.159 108.800 -0.089 0.000 4.084 343 G HA2 0.337 4.297 3.960 0.000 0.000 0.293 343 G HA3 0.337 4.297 3.960 0.000 0.000 0.293 343 G C -0.484 174.447 174.900 0.052 0.000 1.303 343 G CA -0.260 44.853 45.100 0.021 0.000 1.289 343 G HN 0.314 nan 8.290 nan 0.000 0.609 344 C N -0.572 118.797 119.300 0.116 0.000 2.531 344 C HA 0.537 4.998 4.460 0.000 0.000 0.369 344 C C 0.533 175.585 174.990 0.103 0.000 1.258 344 C CA -0.940 58.127 59.018 0.081 0.000 1.876 344 C CB 1.784 29.581 27.740 0.093 0.000 2.256 344 C HN 0.562 nan 8.230 nan 0.000 0.510 345 E N 0.534 120.775 120.200 0.068 0.000 2.383 345 E HA 0.185 4.536 4.350 0.000 0.000 0.264 345 E C -0.196 176.455 176.600 0.086 0.000 1.050 345 E CA 0.041 56.485 56.400 0.074 0.000 0.896 345 E CB 0.522 30.255 29.700 0.055 0.000 0.982 345 E HN 0.393 nan 8.360 nan 0.000 0.424 346 R N 2.407 122.959 120.500 0.087 0.000 2.537 346 R HA 0.054 4.394 4.340 0.000 0.000 0.280 346 R C -0.252 176.084 176.300 0.059 0.000 1.058 346 R CA -0.048 56.097 56.100 0.075 0.000 1.057 346 R CB -0.081 30.257 30.300 0.063 0.000 0.973 346 R HN 0.652 nan 8.270 nan 0.000 0.438 347 N N 0.221 118.955 118.700 0.057 0.000 2.671 347 N HA -0.239 4.502 4.740 0.000 0.000 0.261 347 N C -0.786 174.755 175.510 0.052 0.000 1.053 347 N CA 1.048 54.133 53.050 0.058 0.000 0.732 347 N CB -0.423 38.098 38.487 0.055 0.000 0.887 347 N HN 0.636 nan 8.380 nan 0.000 0.546 348 S N -1.404 114.317 115.700 0.036 0.000 3.813 348 S HA 0.750 5.220 4.470 0.000 0.000 0.309 348 S C -1.679 172.876 174.600 -0.074 0.000 1.136 348 S CA -0.314 57.882 58.200 -0.007 0.000 1.190 348 S CB 1.480 64.689 63.200 0.015 0.000 1.582 348 S HN 0.093 nan 8.310 nan 0.000 0.647 349 V N 2.186 121.996 119.914 -0.175 0.000 2.841 349 V HA 0.646 4.766 4.120 0.000 0.000 0.310 349 V C 0.144 176.154 176.094 -0.141 0.000 1.090 349 V CA -0.077 62.094 62.300 -0.214 0.000 0.930 349 V CB 1.905 33.420 31.823 -0.514 0.000 1.014 349 V HN 1.077 nan 8.190 nan 0.000 0.425 350 S N 5.016 120.679 115.700 -0.061 0.000 2.626 350 S HA 0.314 4.785 4.470 0.000 0.000 0.257 350 S C 1.172 175.676 174.600 -0.161 0.000 1.288 350 S CA -0.233 57.914 58.200 -0.089 0.000 0.980 350 S CB 0.394 63.593 63.200 -0.003 0.000 0.975 350 S HN 0.596 nan 8.310 nan 0.000 0.577 351 L N 0.281 121.294 121.223 -0.350 0.000 2.353 351 L HA -0.043 4.297 4.340 0.000 0.000 0.220 351 L C 2.562 179.384 176.870 -0.080 0.000 1.133 351 L CA 1.291 55.933 54.840 -0.330 0.000 0.798 351 L CB -0.838 40.815 42.059 -0.678 0.000 0.922 351 L HN 0.897 nan 8.230 nan 0.000 0.445 352 A N -0.715 122.127 122.820 0.037 0.000 2.275 352 A HA 0.380 4.700 4.320 0.000 0.000 0.212 352 A C 1.713 179.361 177.584 0.106 0.000 1.201 352 A CA 0.599 52.738 52.037 0.171 0.000 0.843 352 A CB -0.146 19.030 19.000 0.293 0.000 0.873 352 A HN 0.466 nan 8.150 nan 0.000 0.492 353 G N -1.064 107.760 108.800 0.040 0.000 2.143 353 G HA2 -0.211 3.749 3.960 0.000 0.000 0.249 353 G HA3 -0.211 3.749 3.960 0.000 0.000 0.249 353 G C 0.027 174.939 174.900 0.021 0.000 0.981 353 G CA 0.344 45.451 45.100 0.012 0.000 0.665 353 G HN 0.439 nan 8.290 nan 0.000 0.528 354 L N 2.098 123.366 121.223 0.075 0.000 2.334 354 L HA 0.468 4.808 4.340 0.000 0.000 0.277 354 L C -1.453 175.477 176.870 0.101 0.000 1.075 354 L CA -2.323 52.593 54.840 0.126 0.000 0.804 354 L CB 1.216 43.440 42.059 0.274 0.000 1.174 354 L HN -0.063 nan 8.230 nan 0.000 0.438 355 P HA 0.101 nan 4.420 nan 0.000 0.271 355 P C -0.697 176.722 177.300 0.197 0.000 1.218 355 P CA -0.305 62.840 63.100 0.075 0.000 0.780 355 P CB 0.912 32.614 31.700 0.003 0.000 0.901 356 T N -1.460 113.186 114.554 0.152 0.000 2.940 356 T HA 0.536 4.886 4.350 0.000 0.000 0.288 356 T C 0.503 175.304 174.700 0.168 0.000 1.033 356 T CA -0.611 61.608 62.100 0.198 0.000 1.033 356 T CB 0.821 69.781 68.868 0.154 0.000 1.079 356 T HN 0.458 nan 8.240 nan 0.000 0.496 357 S N 1.001 116.803 115.700 0.169 0.000 2.652 357 S HA 0.244 4.714 4.470 0.000 0.000 0.267 357 S C 0.518 175.114 174.600 -0.007 0.000 1.201 357 S CA -0.469 57.770 58.200 0.066 0.000 0.996 357 S CB 0.070 63.273 63.200 0.005 0.000 1.054 357 S HN 0.682 nan 8.310 nan 0.000 0.561 358 D N -0.243 120.098 120.400 -0.099 0.000 2.311 358 D HA -0.010 4.631 4.640 0.000 0.000 0.212 358 D C 0.818 177.044 176.300 -0.124 0.000 0.972 358 D CA 0.925 54.850 54.000 -0.126 0.000 0.887 358 D CB -0.308 40.369 40.800 -0.206 0.000 0.915 358 D HN 0.484 nan 8.370 nan 0.000 0.497 359 F N -0.058 119.671 119.950 -0.368 0.000 2.727 359 F HA 0.299 4.826 4.527 0.000 0.000 0.302 359 F C 1.608 177.222 175.800 -0.309 0.000 1.097 359 F CA -0.029 57.672 58.000 -0.499 0.000 1.330 359 F CB 0.188 38.490 39.000 -1.164 0.000 1.084 359 F HN 0.037 nan 8.300 nan 0.000 0.578 360 G N -0.049 108.795 108.800 0.074 0.000 2.160 360 G HA2 -0.281 3.679 3.960 0.000 0.000 0.244 360 G HA3 -0.281 3.679 3.960 0.000 0.000 0.244 360 G C -0.358 174.767 174.900 0.376 0.000 1.022 360 G CA -0.134 45.079 45.100 0.189 0.000 0.741 360 G HN 0.135 nan 8.290 nan 0.000 0.508 361 W N 0.792 122.188 121.300 0.160 0.000 2.391 361 W HA 0.622 5.282 4.660 0.000 0.000 0.311 361 W C 0.478 177.126 176.519 0.215 0.000 1.087 361 W CA -2.212 55.228 57.345 0.159 0.000 1.209 361 W CB 0.638 30.193 29.460 0.158 0.000 1.273 361 W HN 0.321 nan 8.180 nan 0.000 0.482 362 E N 2.483 122.933 120.200 0.416 0.000 2.344 362 E HA 0.033 4.384 4.350 0.000 0.000 0.270 362 E C -0.755 176.152 176.600 0.513 0.000 1.021 362 E CA -0.535 56.096 56.400 0.385 0.000 0.887 362 E CB 0.527 30.395 29.700 0.279 0.000 0.997 362 E HN 0.267 nan 8.360 nan 0.000 0.429 363 F N 5.802 125.994 119.950 0.404 0.000 2.538 363 F HA 0.103 4.630 4.527 0.000 0.000 0.382 363 F C -0.724 175.369 175.800 0.488 0.000 1.069 363 F CA 0.438 58.717 58.000 0.465 0.000 1.138 363 F CB 0.031 39.237 39.000 0.344 0.000 1.068 363 F HN 0.431 nan 8.300 nan 0.000 0.556 364 F N 9.610 129.604 119.950 0.074 0.000 2.824 364 F HA 0.344 4.871 4.527 0.000 0.000 0.368 364 F C -2.114 173.699 175.800 0.021 0.000 1.398 364 F CA -1.863 56.208 58.000 0.119 0.000 1.142 364 F CB 0.441 39.570 39.000 0.215 0.000 1.997 364 F HN 0.205 nan 8.300 nan 0.000 0.598 365 P HA -0.140 nan 4.420 nan 0.000 0.220 365 P C 1.032 178.016 177.300 -0.527 0.000 1.148 365 P CA 1.399 63.980 63.100 -0.864 0.000 0.803 365 P CB 0.335 31.364 31.700 -1.118 0.000 0.782 366 E N -0.063 119.774 120.200 -0.605 0.000 2.072 366 E HA -0.079 4.271 4.350 0.000 0.000 0.191 366 E C 2.394 178.838 176.600 -0.260 0.000 0.985 366 E CA 1.004 57.142 56.400 -0.436 0.000 0.801 366 E CB -0.934 28.434 29.700 -0.553 0.000 0.750 366 E HN 0.230 nan 8.360 nan 0.000 0.452 367 G N 1.737 110.449 108.800 -0.146 0.000 2.562 367 G HA2 -0.297 3.663 3.960 0.000 0.000 0.223 367 G HA3 -0.297 3.663 3.960 0.000 0.000 0.223 367 G C 1.512 176.121 174.900 -0.486 0.000 1.102 367 G CA 0.870 46.016 45.100 0.077 0.000 0.742 367 G HN 0.157 nan 8.290 nan 0.000 0.587 368 L N -0.820 119.940 121.223 -0.772 0.000 2.109 368 L HA 0.114 4.454 4.340 0.000 0.000 0.207 368 L C 2.426 179.168 176.870 -0.213 0.000 1.086 368 L CA 1.479 55.906 54.840 -0.689 0.000 0.760 368 L CB -0.780 41.044 42.059 -0.391 0.000 0.910 368 L HN 0.352 nan 8.230 nan 0.000 0.437 369 Y N 0.270 120.436 120.300 -0.223 0.000 2.181 369 Y HA -0.270 4.280 4.550 0.000 0.000 0.288 369 Y C 2.361 178.216 175.900 -0.074 0.000 1.146 369 Y CA 2.088 60.108 58.100 -0.135 0.000 1.164 369 Y CB -0.344 38.025 38.460 -0.151 0.000 0.982 369 Y HN 0.478 nan 8.280 nan 0.000 0.515 370 D N -0.616 119.765 120.400 -0.031 0.000 2.104 370 D HA -0.189 4.451 4.640 0.000 0.000 0.194 370 D C 2.043 178.296 176.300 -0.079 0.000 0.994 370 D CA 1.968 55.947 54.000 -0.035 0.000 0.830 370 D CB -0.283 40.565 40.800 0.080 0.000 0.959 370 D HN 0.239 nan 8.370 nan 0.000 0.452 371 V N 0.304 120.175 119.914 -0.071 0.000 2.379 371 V HA -0.148 3.972 4.120 0.000 0.000 0.245 371 V C 2.637 178.787 176.094 0.094 0.000 1.044 371 V CA 1.107 63.403 62.300 -0.007 0.000 1.036 371 V CB -0.486 31.367 31.823 0.050 0.000 0.664 371 V HN 0.312 nan 8.190 nan 0.000 0.453 372 L N 0.571 121.815 121.223 0.035 0.000 2.012 372 L HA -0.198 4.142 4.340 0.000 0.000 0.210 372 L C 2.817 179.715 176.870 0.046 0.000 1.073 372 L CA 2.285 57.172 54.840 0.078 0.000 0.748 372 L CB -1.026 41.032 42.059 -0.003 0.000 0.891 372 L HN 0.595 nan 8.230 nan 0.000 0.431 373 T N -3.323 111.133 114.554 -0.164 0.000 2.857 373 T HA -0.140 4.210 4.350 0.000 0.000 0.266 373 T C 1.847 176.548 174.700 0.001 0.000 1.048 373 T CA 0.645 62.655 62.100 -0.149 0.000 1.139 373 T CB -0.174 68.411 68.868 -0.471 0.000 0.874 373 T HN 0.209 nan 8.240 nan 0.000 0.455 374 K N 0.075 120.477 120.400 0.004 0.000 2.032 374 K HA -0.093 4.227 4.320 0.000 0.000 0.209 374 K C 2.158 178.820 176.600 0.104 0.000 1.048 374 K CA 1.580 57.909 56.287 0.071 0.000 0.927 374 K CB -0.422 32.169 32.500 0.151 0.000 0.712 374 K HN 0.345 nan 8.250 nan 0.000 0.441 375 Y N 0.270 120.687 120.300 0.195 0.000 2.145 375 Y HA -0.281 4.270 4.550 0.000 0.000 0.286 375 Y C 2.234 178.128 175.900 -0.010 0.000 1.145 375 Y CA 1.281 59.476 58.100 0.159 0.000 1.148 375 Y CB -0.562 37.989 38.460 0.153 0.000 0.981 375 Y HN 0.317 nan 8.280 nan 0.000 0.507 376 W N 1.381 122.688 121.300 0.012 0.000 2.333 376 W HA -0.261 4.400 4.660 0.000 0.000 0.316 376 W C 1.402 177.596 176.519 -0.541 0.000 1.215 376 W CA 1.907 59.137 57.345 -0.191 0.000 1.278 376 W CB -0.461 28.920 29.460 -0.132 0.000 1.154 376 W HN 0.138 nan 8.180 nan 0.000 0.486 377 N N 0.642 119.107 118.700 -0.391 0.000 2.348 377 N HA -0.201 4.539 4.740 0.000 0.000 0.185 377 N C 1.795 176.946 175.510 -0.599 0.000 1.019 377 N CA 1.681 54.425 53.050 -0.511 0.000 0.880 377 N CB -0.659 37.716 38.487 -0.187 0.000 0.965 377 N HN 0.382 nan 8.380 nan 0.000 0.437 378 R N -0.861 119.239 120.500 -0.667 0.000 2.105 378 R HA 0.041 4.381 4.340 0.000 0.000 0.214 378 R C 0.953 176.801 176.300 -0.753 0.000 1.091 378 R CA 0.835 56.413 56.100 -0.870 0.000 1.007 378 R CB 0.129 29.541 30.300 -1.480 0.000 0.912 378 R HN 0.127 nan 8.270 nan 0.000 0.450 379 Y N -1.583 118.516 120.300 -0.336 0.000 2.526 379 Y HA 0.256 4.806 4.550 0.000 0.000 0.265 379 Y C -0.120 175.653 175.900 -0.212 0.000 1.092 379 Y CA -0.052 57.930 58.100 -0.197 0.000 1.277 379 Y CB 0.217 38.615 38.460 -0.103 0.000 1.228 379 Y HN 0.143 nan 8.280 nan 0.000 0.507 380 H N -0.597 118.234 119.070 -0.399 0.000 2.820 380 H HA -0.155 4.401 4.556 0.000 0.000 0.295 380 H C -0.734 174.443 175.328 -0.253 0.000 1.187 380 H CA 0.441 55.963 56.048 -0.875 0.000 1.144 380 H CB -2.106 27.148 29.762 -0.847 0.000 1.354 380 H HN 0.184 nan 8.280 nan 0.000 0.395 381 L N 1.172 122.464 121.223 0.116 0.000 2.307 381 L HA 0.304 4.645 4.340 0.000 0.000 0.282 381 L C 1.008 178.123 176.870 0.408 0.000 1.051 381 L CA -1.270 53.716 54.840 0.243 0.000 0.804 381 L CB 0.553 42.668 42.059 0.093 0.000 1.197 381 L HN 0.253 nan 8.230 nan 0.000 0.431 382 Y N 1.814 122.329 120.300 0.359 0.000 2.459 382 Y HA 0.490 5.040 4.550 0.000 0.000 0.349 382 Y C -0.316 175.680 175.900 0.159 0.000 1.266 382 Y CA -0.845 57.389 58.100 0.223 0.000 1.483 382 Y CB 0.432 38.927 38.460 0.060 0.000 1.362 382 Y HN 0.430 nan 8.280 nan 0.000 0.628 383 M N 2.055 121.705 119.600 0.084 0.000 2.550 383 M HA 0.424 4.904 4.480 0.000 0.000 0.292 383 M C -1.814 174.412 176.300 -0.123 0.000 1.221 383 M CA -0.615 54.708 55.300 0.039 0.000 0.873 383 M CB 2.443 35.082 32.600 0.064 0.000 1.727 383 M HN 0.668 nan 8.290 nan 0.000 0.459 384 Y N -0.044 120.344 120.300 0.146 0.000 2.468 384 Y HA 0.527 5.077 4.550 0.000 0.000 0.342 384 Y C -0.227 175.743 175.900 0.116 0.000 1.021 384 Y CA -0.932 57.197 58.100 0.049 0.000 1.079 384 Y CB 1.727 40.156 38.460 -0.053 0.000 1.226 384 Y HN 0.281 nan 8.280 nan 0.000 0.460 385 V N 3.055 123.130 119.914 0.267 0.000 2.352 385 V HA 0.020 4.140 4.120 0.000 0.000 0.253 385 V C 0.723 176.894 176.094 0.128 0.000 1.083 385 V CA 0.386 62.812 62.300 0.210 0.000 0.993 385 V CB -0.160 31.821 31.823 0.263 0.000 1.111 385 V HN 1.069 nan 8.190 nan 0.000 0.490 386 T N 1.219 115.880 114.554 0.179 0.000 3.043 386 T HA 0.178 4.528 4.350 0.000 0.000 0.263 386 T C 0.469 175.254 174.700 0.143 0.000 1.094 386 T CA 0.307 62.506 62.100 0.166 0.000 1.127 386 T CB 0.364 69.381 68.868 0.249 0.000 0.905 386 T HN 0.624 nan 8.240 nan 0.000 0.490 387 E N 0.741 120.996 120.200 0.092 0.000 2.335 387 E HA 0.463 4.813 4.350 0.000 0.000 0.280 387 E C -1.525 174.953 176.600 -0.203 0.000 0.918 387 E CA -0.720 55.718 56.400 0.063 0.000 0.765 387 E CB 1.809 31.614 29.700 0.176 0.000 1.218 387 E HN 0.209 nan 8.360 nan 0.000 0.425 388 N N 1.984 120.493 118.700 -0.319 0.000 2.666 388 N HA 0.468 5.208 4.740 0.000 0.000 0.260 388 N C -1.333 174.009 175.510 -0.281 0.000 1.077 388 N CA -0.124 52.673 53.050 -0.421 0.000 1.026 388 N CB 1.922 40.391 38.487 -0.030 0.000 1.653 388 N HN 0.666 nan 8.380 nan 0.000 0.533 389 G N 1.768 110.513 108.800 -0.092 0.000 2.428 389 G HA2 0.468 4.428 3.960 0.000 0.000 0.304 389 G HA3 0.468 4.428 3.960 0.000 0.000 0.304 389 G C -2.031 172.974 174.900 0.175 0.000 1.303 389 G CA -0.566 44.604 45.100 0.116 0.000 0.825 389 G HN 0.536 nan 8.290 nan 0.000 0.484 390 I N -0.202 120.411 120.570 0.072 0.000 2.722 390 I HA 0.648 4.818 4.170 0.000 0.000 0.292 390 I C -0.127 175.535 176.117 -0.758 0.000 1.267 390 I CA -1.097 59.998 61.300 -0.340 0.000 1.036 390 I CB 1.949 39.565 38.000 -0.640 0.000 1.281 390 I HN 1.006 nan 8.210 nan 0.000 0.423 391 A N 4.663 126.793 122.820 -1.150 0.000 2.396 391 A HA 0.482 4.802 4.320 0.000 0.000 0.279 391 A C -0.537 176.762 177.584 -0.475 0.000 1.165 391 A CA 0.307 51.697 52.037 -1.079 0.000 0.824 391 A CB -0.077 18.327 19.000 -0.994 0.000 1.100 391 A HN 0.634 nan 8.150 nan 0.000 0.516 392 D N 2.073 122.267 120.400 -0.344 0.000 2.684 392 D HA 0.042 4.682 4.640 0.000 0.000 0.233 392 D C 0.111 176.305 176.300 -0.177 0.000 1.374 392 D CA -0.324 53.558 54.000 -0.196 0.000 0.906 392 D CB 0.392 41.124 40.800 -0.114 0.000 1.526 392 D HN 0.431 nan 8.370 nan 0.000 0.518 393 D N 1.470 121.760 120.400 -0.182 0.000 2.144 393 D HA -0.049 4.591 4.640 0.000 0.000 0.200 393 D C 1.818 177.988 176.300 -0.217 0.000 0.978 393 D CA 1.516 55.419 54.000 -0.160 0.000 0.833 393 D CB 0.318 41.040 40.800 -0.129 0.000 0.961 393 D HN 0.371 nan 8.370 nan 0.000 0.470 394 A N -0.176 122.437 122.820 -0.345 0.000 2.067 394 A HA -0.036 4.284 4.320 0.000 0.000 0.219 394 A C 1.117 178.378 177.584 -0.537 0.000 1.158 394 A CA 1.505 53.177 52.037 -0.608 0.000 0.661 394 A CB -0.245 17.999 19.000 -1.261 0.000 0.801 394 A HN 0.306 nan 8.150 nan 0.000 0.452 395 D N -4.681 115.526 120.400 -0.322 0.000 3.068 395 D HA -0.192 4.448 4.640 0.000 0.000 0.218 395 D C 0.276 176.602 176.300 0.044 0.000 1.145 395 D CA 1.033 54.970 54.000 -0.106 0.000 0.896 395 D CB -1.687 39.087 40.800 -0.044 0.000 1.105 395 D HN 0.475 nan 8.370 nan 0.000 0.423 396 Y N 0.114 120.466 120.300 0.087 0.000 2.145 396 Y HA -0.063 4.487 4.550 0.000 0.000 0.286 396 Y C 2.589 178.620 175.900 0.218 0.000 1.145 396 Y CA 1.731 59.907 58.100 0.125 0.000 1.148 396 Y CB -0.531 37.977 38.460 0.081 0.000 0.981 396 Y HN 0.328 nan 8.280 nan 0.000 0.507 397 Q N -1.009 119.012 119.800 0.369 0.000 2.391 397 Q HA 0.032 4.372 4.340 0.000 0.000 0.211 397 Q C 2.261 178.556 176.000 0.491 0.000 0.908 397 Q CA -0.025 56.025 55.803 0.412 0.000 0.920 397 Q CB 0.102 29.040 28.738 0.333 0.000 1.056 397 Q HN 0.347 nan 8.270 nan 0.000 0.523 398 R N 1.241 121.938 120.500 0.328 0.000 2.103 398 R HA -0.148 4.192 4.340 0.000 0.000 0.242 398 R C -0.875 175.613 176.300 0.312 0.000 1.142 398 R CA 1.617 57.903 56.100 0.309 0.000 0.960 398 R CB -0.785 29.613 30.300 0.163 0.000 0.858 398 R HN 0.123 nan 8.270 nan 0.000 0.439 399 P HA -0.181 nan 4.420 nan 0.000 0.215 399 P C 0.594 177.935 177.300 0.068 0.000 1.157 399 P CA 1.596 64.727 63.100 0.052 0.000 0.874 399 P CB -0.177 31.463 31.700 -0.100 0.000 0.790 400 Y N -2.954 117.475 120.300 0.216 0.000 2.200 400 Y HA -0.186 4.365 4.550 0.000 0.000 0.290 400 Y C 2.640 178.826 175.900 0.478 0.000 1.137 400 Y CA 1.196 59.451 58.100 0.257 0.000 1.163 400 Y CB -1.396 37.183 38.460 0.199 0.000 0.988 400 Y HN -0.063 nan 8.280 nan 0.000 0.518 401 Y N 0.259 120.966 120.300 0.679 0.000 2.114 401 Y HA -0.294 4.256 4.550 0.000 0.000 0.284 401 Y C 2.426 178.620 175.900 0.490 0.000 1.143 401 Y CA 1.469 59.949 58.100 0.633 0.000 1.135 401 Y CB -0.706 38.065 38.460 0.517 0.000 0.980 401 Y HN 0.138 nan 8.280 nan 0.000 0.499 402 L N -0.467 121.077 121.223 0.534 0.000 1.971 402 L HA -0.216 4.125 4.340 0.000 0.000 0.215 402 L C 2.249 179.213 176.870 0.157 0.000 1.072 402 L CA 2.131 57.152 54.840 0.302 0.000 0.758 402 L CB -1.101 40.997 42.059 0.065 0.000 0.889 402 L HN 0.160 nan 8.230 nan 0.000 0.433 403 V N -0.791 119.198 119.914 0.126 0.000 2.358 403 V HA -0.243 3.877 4.120 0.000 0.000 0.246 403 V C 2.547 178.704 176.094 0.104 0.000 1.047 403 V CA 1.799 64.144 62.300 0.076 0.000 1.035 403 V CB -0.807 31.024 31.823 0.012 0.000 0.658 403 V HN 0.536 nan 8.190 nan 0.000 0.452 404 S N -0.685 115.097 115.700 0.138 0.000 2.370 404 S HA -0.251 4.220 4.470 0.000 0.000 0.226 404 S C 1.867 176.446 174.600 -0.034 0.000 1.033 404 S CA 1.943 60.180 58.200 0.062 0.000 1.011 404 S CB -0.396 62.857 63.200 0.088 0.000 0.852 404 S HN 0.738 nan 8.310 nan 0.000 0.457 405 H N -0.020 119.030 119.070 -0.032 0.000 2.448 405 H HA 0.176 4.733 4.556 0.000 0.000 0.292 405 H C 2.053 177.399 175.328 0.030 0.000 1.035 405 H CA 0.847 56.887 56.048 -0.014 0.000 1.349 405 H CB -0.210 29.561 29.762 0.015 0.000 1.425 405 H HN 0.122 nan 8.280 nan 0.000 0.539 406 V N 0.486 120.436 119.914 0.061 0.000 2.343 406 V HA -0.300 3.820 4.120 0.000 0.000 0.247 406 V C 2.017 178.264 176.094 0.255 0.000 1.051 406 V CA 1.906 64.225 62.300 0.032 0.000 1.036 406 V CB -0.615 31.184 31.823 -0.040 0.000 0.654 406 V HN 0.487 nan 8.190 nan 0.000 0.451 407 Y N 1.147 121.459 120.300 0.021 0.000 2.207 407 Y HA -0.249 4.302 4.550 0.000 0.000 0.287 407 Y C 2.594 178.436 175.900 -0.097 0.000 1.156 407 Y CA 1.766 59.780 58.100 -0.145 0.000 1.182 407 Y CB -0.167 38.107 38.460 -0.310 0.000 0.979 407 Y HN 0.252 nan 8.280 nan 0.000 0.521 408 Q N -0.380 119.301 119.800 -0.197 0.000 2.172 408 Q HA -0.098 4.242 4.340 0.000 0.000 0.200 408 Q C 2.523 178.488 176.000 -0.058 0.000 0.964 408 Q CA 1.456 57.122 55.803 -0.228 0.000 0.855 408 Q CB -0.689 27.979 28.738 -0.117 0.000 0.918 408 Q HN 0.495 nan 8.270 nan 0.000 0.444 409 V N 0.994 120.960 119.914 0.088 0.000 2.295 409 V HA -0.267 3.854 4.120 0.000 0.000 0.246 409 V C 2.432 178.578 176.094 0.086 0.000 1.049 409 V CA 1.940 64.361 62.300 0.201 0.000 1.024 409 V CB -0.851 31.220 31.823 0.413 0.000 0.648 409 V HN 0.462 nan 8.190 nan 0.000 0.447 410 H N 0.563 119.566 119.070 -0.111 0.000 2.319 410 H HA -0.163 4.393 4.556 0.000 0.000 0.299 410 H C 2.644 177.736 175.328 -0.394 0.000 1.092 410 H CA 2.049 57.795 56.048 -0.504 0.000 1.302 410 H CB -0.007 29.327 29.762 -0.713 0.000 1.373 410 H HN 0.223 nan 8.280 nan 0.000 0.497 411 R N 0.153 120.436 120.500 -0.362 0.000 2.096 411 R HA -0.157 4.183 4.340 0.000 0.000 0.240 411 R C 2.471 178.756 176.300 -0.025 0.000 1.139 411 R CA 1.289 57.197 56.100 -0.321 0.000 0.952 411 R CB -0.605 29.378 30.300 -0.528 0.000 0.854 411 R HN 0.398 nan 8.270 nan 0.000 0.436 412 A N 1.012 123.877 122.820 0.076 0.000 1.877 412 A HA -0.133 4.187 4.320 0.000 0.000 0.216 412 A C 2.236 179.751 177.584 -0.115 0.000 1.186 412 A CA 1.249 53.313 52.037 0.044 0.000 0.620 412 A CB -0.525 18.456 19.000 -0.033 0.000 0.822 412 A HN 0.245 nan 8.150 nan 0.000 0.443 413 I N 0.185 120.645 120.570 -0.183 0.000 2.264 413 I HA -0.289 3.881 4.170 0.000 0.000 0.248 413 I C 2.485 178.442 176.117 -0.266 0.000 1.111 413 I CA 1.533 62.678 61.300 -0.258 0.000 1.382 413 I CB -0.494 37.326 38.000 -0.300 0.000 1.060 413 I HN 0.532 nan 8.210 nan 0.000 0.418 414 N N 0.609 119.143 118.700 -0.276 0.000 2.166 414 N HA -0.156 4.584 4.740 0.000 0.000 0.186 414 N C 1.739 177.192 175.510 -0.096 0.000 1.019 414 N CA 1.337 54.264 53.050 -0.205 0.000 0.856 414 N CB 0.137 38.507 38.487 -0.194 0.000 0.993 414 N HN 0.200 nan 8.380 nan 0.000 0.426 415 S N -0.937 114.739 115.700 -0.040 0.000 2.555 415 S HA 0.138 4.608 4.470 0.000 0.000 0.230 415 S C 1.217 175.801 174.600 -0.026 0.000 0.978 415 S CA 0.750 58.963 58.200 0.021 0.000 0.934 415 S CB 0.271 63.553 63.200 0.137 0.000 0.766 415 S HN 0.730 nan 8.310 nan 0.000 0.533 416 G N 0.573 109.295 108.800 -0.131 0.000 2.284 416 G HA2 -0.113 3.847 3.960 0.000 0.000 0.201 416 G HA3 -0.113 3.847 3.960 0.000 0.000 0.201 416 G C 0.196 174.754 174.900 -0.570 0.000 0.998 416 G CA -0.275 44.724 45.100 -0.167 0.000 0.651 416 G HN 0.762 nan 8.290 nan 0.000 0.489 417 A N 0.586 122.933 122.820 -0.787 0.000 2.511 417 A HA 0.468 4.789 4.320 0.000 0.000 0.242 417 A C 0.159 177.118 177.584 -1.042 0.000 1.069 417 A CA 0.845 52.043 52.037 -1.397 0.000 0.763 417 A CB 0.309 18.948 19.000 -0.601 0.000 1.001 417 A HN 0.351 nan 8.150 nan 0.000 0.498 418 D N 2.460 122.049 120.400 -1.352 0.000 2.441 418 D HA 0.397 5.038 4.640 0.000 0.000 0.221 418 D C -0.812 175.355 176.300 -0.221 0.000 1.156 418 D CA 0.162 53.809 54.000 -0.589 0.000 0.896 418 D CB 0.274 40.838 40.800 -0.393 0.000 1.028 418 D HN 0.121 nan 8.370 nan 0.000 0.509 419 V N 5.404 125.239 119.914 -0.132 0.000 2.448 419 V HA 0.432 4.552 4.120 0.000 0.000 0.295 419 V C 1.169 177.274 176.094 0.019 0.000 1.025 419 V CA -0.706 61.586 62.300 -0.012 0.000 0.859 419 V CB 1.903 33.805 31.823 0.132 0.000 0.988 419 V HN 0.419 nan 8.190 nan 0.000 0.431 420 R N 2.462 122.764 120.500 -0.331 0.000 2.476 420 R HA 0.494 4.834 4.340 0.000 0.000 0.276 420 R C 0.588 176.356 176.300 -0.886 0.000 0.941 420 R CA 0.289 56.069 56.100 -0.533 0.000 1.088 420 R CB 1.562 31.437 30.300 -0.709 0.000 1.216 420 R HN 0.834 nan 8.270 nan 0.000 0.533 421 G N 0.166 108.416 108.800 -0.917 0.000 2.547 421 G HA2 0.302 4.262 3.960 0.000 0.000 0.291 421 G HA3 0.302 4.262 3.960 0.000 0.000 0.291 421 G C -2.397 172.276 174.900 -0.379 0.000 1.471 421 G CA -0.541 43.960 45.100 -0.999 0.000 0.798 421 G HN 0.063 nan 8.290 nan 0.000 0.504 422 Y N 0.490 120.584 120.300 -0.342 0.000 2.373 422 Y HA 0.743 5.293 4.550 0.000 0.000 0.336 422 Y C -1.719 174.332 175.900 0.253 0.000 0.979 422 Y CA -1.188 56.999 58.100 0.145 0.000 1.080 422 Y CB 1.724 40.413 38.460 0.382 0.000 1.190 422 Y HN 0.430 nan 8.280 nan 0.000 0.446 423 L N 6.605 127.703 121.223 -0.208 0.000 2.343 423 L HA 0.351 4.691 4.340 0.000 0.000 0.278 423 L C -0.681 176.101 176.870 -0.147 0.000 0.996 423 L CA -0.745 54.088 54.840 -0.011 0.000 0.831 423 L CB 1.254 43.328 42.059 0.025 0.000 1.232 423 L HN 0.710 nan 8.230 nan 0.000 0.413 424 H N 2.793 121.867 119.070 0.008 0.000 2.683 424 H HA 0.134 4.690 4.556 0.000 0.000 0.339 424 H C -1.087 174.374 175.328 0.222 0.000 1.081 424 H CA 0.136 56.210 56.048 0.043 0.000 1.432 424 H CB 0.803 30.619 29.762 0.090 0.000 1.462 424 H HN 0.601 nan 8.280 nan 0.000 0.557 425 W N 6.472 127.600 121.300 -0.287 0.000 2.311 425 W HA 0.390 5.050 4.660 0.000 0.000 0.317 425 W C -0.929 175.618 176.519 0.047 0.000 1.065 425 W CA -0.216 57.116 57.345 -0.021 0.000 1.364 425 W CB 1.037 30.548 29.460 0.086 0.000 1.233 425 W HN 0.515 nan 8.180 nan 0.000 0.409 426 S N 3.548 119.182 115.700 -0.110 0.000 2.806 426 S HA 0.323 4.793 4.470 0.000 0.000 0.306 426 S C 0.410 174.978 174.600 -0.053 0.000 1.167 426 S CA -0.675 57.317 58.200 -0.347 0.000 0.847 426 S CB 1.278 63.870 63.200 -1.014 0.000 1.216 426 S HN 0.486 nan 8.310 nan 0.000 0.532 427 L N 2.052 123.171 121.223 -0.172 0.000 2.017 427 L HA 0.394 4.734 4.340 0.000 0.000 0.208 427 L C 0.622 177.277 176.870 -0.358 0.000 1.073 427 L CA 2.300 56.882 54.840 -0.430 0.000 0.745 427 L CB -0.689 40.689 42.059 -1.135 0.000 0.894 427 L HN 0.712 nan 8.230 nan 0.000 0.432 428 A N -1.719 120.931 122.820 -0.284 0.000 2.479 428 A HA 0.529 4.850 4.320 0.000 0.000 0.296 428 A C -1.048 176.485 177.584 -0.085 0.000 1.121 428 A CA -0.848 51.039 52.037 -0.250 0.000 0.743 428 A CB 0.472 19.222 19.000 -0.417 0.000 1.323 428 A HN 0.156 nan 8.150 nan 0.000 0.415 429 D N 1.628 122.003 120.400 -0.042 0.000 2.419 429 D HA 0.235 4.875 4.640 0.000 0.000 0.236 429 D C 0.058 176.496 176.300 0.230 0.000 1.165 429 D CA 0.853 54.918 54.000 0.108 0.000 0.882 429 D CB 0.362 41.216 40.800 0.090 0.000 1.201 429 D HN 0.687 nan 8.370 nan 0.000 0.443 430 N N -0.431 118.483 118.700 0.356 0.000 3.277 430 N HA 0.052 4.792 4.740 0.000 0.000 0.278 430 N C -1.399 174.315 175.510 0.341 0.000 1.544 430 N CA -0.742 52.536 53.050 0.379 0.000 0.869 430 N CB 0.737 39.329 38.487 0.176 0.000 1.584 430 N HN 0.276 nan 8.380 nan 0.000 0.564 431 Y N 1.147 121.423 120.300 -0.041 0.000 2.539 431 Y HA 0.170 4.720 4.550 0.000 0.000 0.352 431 Y C 0.249 175.835 175.900 -0.522 0.000 1.004 431 Y CA -0.129 57.668 58.100 -0.505 0.000 1.278 431 Y CB 0.451 38.470 38.460 -0.735 0.000 1.136 431 Y HN 0.632 nan 8.280 nan 0.000 0.528 432 E N 6.811 126.659 120.200 -0.587 0.000 2.110 432 E HA 0.155 4.506 4.350 0.000 0.000 0.300 432 E C -0.508 175.865 176.600 -0.379 0.000 1.278 432 E CA 0.092 56.269 56.400 -0.372 0.000 1.365 432 E CB -0.600 29.071 29.700 -0.048 0.000 1.283 432 E HN 0.747 nan 8.360 nan 0.000 0.490 433 W N 1.042 122.064 121.300 -0.463 0.000 2.152 433 W HA -0.472 4.188 4.660 0.000 0.000 0.285 433 W C 1.816 178.239 176.519 -0.161 0.000 1.275 433 W CA 0.816 57.941 57.345 -0.366 0.000 1.220 433 W CB -1.639 27.706 29.460 -0.192 0.000 0.889 433 W HN 0.345 nan 8.180 nan 0.000 0.529 434 A N -0.325 122.840 122.820 0.576 0.000 2.125 434 A HA -0.070 4.250 4.320 0.000 0.000 0.219 434 A C 1.721 179.425 177.584 0.200 0.000 1.156 434 A CA 2.231 54.552 52.037 0.472 0.000 0.671 434 A CB -0.859 18.509 19.000 0.612 0.000 0.794 434 A HN 0.431 nan 8.150 nan 0.000 0.459 435 S N -1.341 114.431 115.700 0.119 0.000 2.496 435 S HA 0.388 4.858 4.470 0.000 0.000 0.224 435 S C 1.323 175.790 174.600 -0.222 0.000 0.996 435 S CA 0.713 58.901 58.200 -0.020 0.000 0.927 435 S CB -0.296 62.887 63.200 -0.028 0.000 0.774 435 S HN 1.524 nan 8.310 nan 0.000 0.524 436 G N 1.388 109.882 108.800 -0.510 0.000 2.553 436 G HA2 -0.260 3.701 3.960 0.000 0.000 0.242 436 G HA3 -0.260 3.701 3.960 0.000 0.000 0.242 436 G C 0.148 174.668 174.900 -0.633 0.000 1.277 436 G CA 0.014 44.673 45.100 -0.735 0.000 0.910 436 G HN 0.289 nan 8.290 nan 0.000 0.576 437 F N 2.024 121.861 119.950 -0.189 0.000 2.743 437 F HA 0.169 4.697 4.527 0.000 0.000 0.297 437 F C 2.906 178.659 175.800 -0.079 0.000 1.131 437 F CA 1.430 59.333 58.000 -0.162 0.000 1.426 437 F CB 0.068 38.849 39.000 -0.366 0.000 1.116 437 F HN 0.525 nan 8.300 nan 0.000 0.583 438 S N -0.618 115.096 115.700 0.024 0.000 2.447 438 S HA -0.060 4.410 4.470 0.000 0.000 0.233 438 S C 1.064 175.599 174.600 -0.107 0.000 1.006 438 S CA 0.515 58.702 58.200 -0.022 0.000 0.957 438 S CB -0.350 62.814 63.200 -0.060 0.000 0.773 438 S HN 0.041 nan 8.310 nan 0.000 0.507 439 M N 2.754 122.243 119.600 -0.185 0.000 2.135 439 M HA 0.372 4.852 4.480 0.000 0.000 0.345 439 M C -0.313 175.965 176.300 -0.038 0.000 1.340 439 M CA 0.397 55.527 55.300 -0.283 0.000 1.162 439 M CB 0.288 32.537 32.600 -0.585 0.000 1.570 439 M HN 0.213 nan 8.290 nan 0.000 0.454 440 R N 2.470 122.900 120.500 -0.118 0.000 2.275 440 R HA 0.351 4.691 4.340 0.000 0.000 0.326 440 R C -0.207 176.056 176.300 -0.062 0.000 0.973 440 R CA -0.172 55.936 56.100 0.013 0.000 0.854 440 R CB 0.926 31.223 30.300 -0.005 0.000 1.156 440 R HN 0.534 nan 8.270 nan 0.000 0.487 441 F N 0.251 120.251 119.950 0.082 0.000 2.695 441 F HA 0.236 4.763 4.527 0.000 0.000 0.303 441 F C 1.613 177.464 175.800 0.084 0.000 1.091 441 F CA -0.275 57.809 58.000 0.140 0.000 1.300 441 F CB 0.936 40.143 39.000 0.345 0.000 1.071 441 F HN 0.547 nan 8.300 nan 0.000 0.578 442 G N 0.166 109.057 108.800 0.151 0.000 2.467 442 G HA2 0.308 4.269 3.960 0.000 0.000 0.257 442 G HA3 0.308 4.269 3.960 0.000 0.000 0.257 442 G C 0.852 175.758 174.900 0.011 0.000 1.227 442 G CA -0.437 44.686 45.100 0.038 0.000 0.835 442 G HN 0.218 nan 8.290 nan 0.000 0.556 443 L N 0.499 121.702 121.223 -0.033 0.000 2.191 443 L HA 0.066 4.406 4.340 0.000 0.000 0.212 443 L C 0.875 177.612 176.870 -0.222 0.000 1.103 443 L CA 0.835 55.595 54.840 -0.133 0.000 0.769 443 L CB -0.376 41.566 42.059 -0.195 0.000 0.908 443 L HN 0.284 nan 8.230 nan 0.000 0.438 444 L N -0.049 121.013 121.223 -0.269 0.000 2.307 444 L HA 0.328 4.668 4.340 0.000 0.000 0.284 444 L C 0.080 176.848 176.870 -0.171 0.000 1.023 444 L CA -0.480 54.190 54.840 -0.283 0.000 0.810 444 L CB 1.572 43.366 42.059 -0.441 0.000 1.231 444 L HN -0.078 nan 8.230 nan 0.000 0.423 445 K N 2.220 122.570 120.400 -0.083 0.000 2.249 445 K HA 0.427 4.748 4.320 0.000 0.000 0.280 445 K C -1.057 175.494 176.600 -0.081 0.000 1.033 445 K CA -0.474 55.774 56.287 -0.065 0.000 0.946 445 K CB 1.311 33.785 32.500 -0.043 0.000 1.005 445 K HN 0.369 nan 8.250 nan 0.000 0.469 446 V N 4.220 124.000 119.914 -0.222 0.000 2.370 446 V HA 0.052 4.172 4.120 0.000 0.000 0.283 446 V C -0.300 175.537 176.094 -0.427 0.000 1.023 446 V CA -0.797 61.259 62.300 -0.406 0.000 0.857 446 V CB 1.306 32.669 31.823 -0.768 0.000 0.985 446 V HN 0.797 nan 8.190 nan 0.000 0.443 447 D N 3.595 123.877 120.400 -0.197 0.000 2.339 447 D HA 0.150 4.790 4.640 0.000 0.000 0.241 447 D C 0.346 176.530 176.300 -0.194 0.000 1.183 447 D CA -0.017 53.909 54.000 -0.124 0.000 0.859 447 D CB 0.897 41.741 40.800 0.073 0.000 1.067 447 D HN 0.482 nan 8.370 nan 0.000 0.484 448 Y N 2.737 122.985 120.300 -0.086 0.000 2.516 448 Y HA -0.018 4.532 4.550 0.000 0.000 0.291 448 Y C 1.843 177.675 175.900 -0.113 0.000 1.131 448 Y CA 0.620 58.624 58.100 -0.160 0.000 1.281 448 Y CB -0.213 38.049 38.460 -0.331 0.000 1.013 448 Y HN 0.488 nan 8.280 nan 0.000 0.554 449 N N -1.063 117.672 118.700 0.057 0.000 2.188 449 N HA -0.138 4.602 4.740 0.000 0.000 0.184 449 N C 1.645 177.167 175.510 0.020 0.000 1.018 449 N CA 1.879 54.948 53.050 0.031 0.000 0.858 449 N CB -0.132 38.370 38.487 0.024 0.000 0.989 449 N HN 0.350 nan 8.380 nan 0.000 0.426 450 T N -3.442 111.118 114.554 0.009 0.000 2.975 450 T HA 0.247 4.597 4.350 0.000 0.000 0.257 450 T C 0.442 175.134 174.700 -0.013 0.000 1.003 450 T CA -0.277 61.824 62.100 0.001 0.000 0.932 450 T CB 0.468 69.338 68.868 0.003 0.000 1.087 450 T HN -0.126 nan 8.240 nan 0.000 0.512 451 K N 0.206 120.588 120.400 -0.029 0.000 3.500 451 K HA -0.166 4.154 4.320 0.000 0.000 0.313 451 K C 0.295 176.846 176.600 -0.083 0.000 1.338 451 K CA 0.647 56.910 56.287 -0.041 0.000 0.963 451 K CB -1.939 30.576 32.500 0.025 0.000 1.267 451 K HN 0.663 nan 8.250 nan 0.000 0.448 452 R N 1.296 121.735 120.500 -0.102 0.000 2.537 452 R HA 0.284 4.624 4.340 0.000 0.000 0.280 452 R C 0.008 176.164 176.300 -0.240 0.000 1.058 452 R CA -0.060 55.927 56.100 -0.187 0.000 1.057 452 R CB 0.380 30.553 30.300 -0.211 0.000 0.973 452 R HN 0.116 nan 8.270 nan 0.000 0.438 453 L N 5.032 126.062 121.223 -0.321 0.000 2.309 453 L HA 0.417 4.757 4.340 0.000 0.000 0.282 453 L C -0.920 175.754 176.870 -0.327 0.000 1.036 453 L CA -0.803 53.864 54.840 -0.289 0.000 0.806 453 L CB 1.135 42.985 42.059 -0.347 0.000 1.220 453 L HN 0.601 nan 8.230 nan 0.000 0.429 454 Y N -0.287 119.965 120.300 -0.081 0.000 2.468 454 Y HA 0.348 4.898 4.550 0.000 0.000 0.342 454 Y C -0.724 175.215 175.900 0.065 0.000 1.021 454 Y CA -0.544 57.577 58.100 0.035 0.000 1.079 454 Y CB 1.721 40.179 38.460 -0.003 0.000 1.226 454 Y HN 0.422 nan 8.280 nan 0.000 0.460 455 W N 3.972 125.311 121.300 0.065 0.000 2.416 455 W HA 0.450 5.110 4.660 0.000 0.000 0.318 455 W C 0.154 176.687 176.519 0.023 0.000 1.150 455 W CA -0.947 56.404 57.345 0.010 0.000 1.392 455 W CB 0.238 29.693 29.460 -0.009 0.000 1.311 455 W HN 0.287 nan 8.180 nan 0.000 0.436 456 R N 4.348 124.915 120.500 0.111 0.000 2.734 456 R HA 0.004 4.345 4.340 0.000 0.000 0.266 456 R C -1.259 175.111 176.300 0.116 0.000 1.044 456 R CA -1.003 55.140 56.100 0.071 0.000 1.128 456 R CB -0.005 30.294 30.300 -0.000 0.000 1.010 456 R HN 0.187 nan 8.270 nan 0.000 0.461 457 P HA -0.164 nan 4.420 nan 0.000 0.217 457 P C 0.698 178.056 177.300 0.097 0.000 1.148 457 P CA 1.357 64.522 63.100 0.109 0.000 0.828 457 P CB 0.234 31.984 31.700 0.083 0.000 0.783 458 S N -0.512 115.224 115.700 0.060 0.000 2.400 458 S HA -0.167 4.303 4.470 0.000 0.000 0.232 458 S C 2.024 176.641 174.600 0.028 0.000 1.025 458 S CA 1.320 59.538 58.200 0.030 0.000 0.993 458 S CB -0.988 62.215 63.200 0.004 0.000 0.808 458 S HN 0.188 nan 8.310 nan 0.000 0.478 459 A N 1.805 124.636 122.820 0.017 0.000 1.877 459 A HA -0.029 4.291 4.320 0.000 0.000 0.216 459 A C 2.106 179.800 177.584 0.183 0.000 1.186 459 A CA 1.218 53.224 52.037 -0.051 0.000 0.620 459 A CB -0.816 17.967 19.000 -0.361 0.000 0.822 459 A HN 0.455 nan 8.150 nan 0.000 0.443 460 L N -0.409 121.028 121.223 0.357 0.000 2.079 460 L HA -0.203 4.138 4.340 0.000 0.000 0.210 460 L C 2.512 179.494 176.870 0.186 0.000 1.081 460 L CA 1.246 56.285 54.840 0.331 0.000 0.752 460 L CB -0.682 41.515 42.059 0.230 0.000 0.896 460 L HN 0.261 nan 8.230 nan 0.000 0.433 461 V N -1.336 118.659 119.914 0.135 0.000 2.358 461 V HA -0.307 3.813 4.120 0.000 0.000 0.246 461 V C 2.244 178.410 176.094 0.119 0.000 1.047 461 V CA 1.632 63.985 62.300 0.090 0.000 1.035 461 V CB -0.687 31.162 31.823 0.044 0.000 0.658 461 V HN 0.349 nan 8.190 nan 0.000 0.452 462 Y N 1.174 121.446 120.300 -0.047 0.000 2.224 462 Y HA -0.161 4.389 4.550 0.000 0.000 0.289 462 Y C 2.766 178.625 175.900 -0.068 0.000 1.146 462 Y CA 1.650 59.693 58.100 -0.095 0.000 1.182 462 Y CB -0.515 37.877 38.460 -0.113 0.000 0.983 462 Y HN 0.097 nan 8.280 nan 0.000 0.524 463 R N 0.398 120.935 120.500 0.062 0.000 2.105 463 R HA -0.176 4.164 4.340 0.000 0.000 0.239 463 R C 1.852 178.141 176.300 -0.018 0.000 1.135 463 R CA 1.757 57.872 56.100 0.025 0.000 0.967 463 R CB -0.063 30.367 30.300 0.216 0.000 0.861 463 R HN 0.313 nan 8.270 nan 0.000 0.442 464 E N 0.707 120.915 120.200 0.013 0.000 2.051 464 E HA -0.178 4.172 4.350 0.000 0.000 0.192 464 E C 2.111 178.676 176.600 -0.059 0.000 0.991 464 E CA 1.244 57.641 56.400 -0.004 0.000 0.799 464 E CB -0.279 29.434 29.700 0.021 0.000 0.748 464 E HN 0.470 nan 8.360 nan 0.000 0.449 465 I N 0.836 121.334 120.570 -0.120 0.000 2.179 465 I HA -0.255 3.915 4.170 0.000 0.000 0.242 465 I C 2.476 178.337 176.117 -0.428 0.000 1.088 465 I CA 1.238 62.371 61.300 -0.278 0.000 1.357 465 I CB -0.420 37.357 38.000 -0.372 0.000 1.051 465 I HN 0.003 nan 8.210 nan 0.000 0.409 466 A N 0.958 123.505 122.820 -0.455 0.000 1.872 466 A HA -0.175 4.145 4.320 0.000 0.000 0.214 466 A C 2.454 180.006 177.584 -0.054 0.000 1.187 466 A CA 2.112 53.951 52.037 -0.330 0.000 0.614 466 A CB -1.139 17.620 19.000 -0.401 0.000 0.826 466 A HN 0.510 nan 8.150 nan 0.000 0.442 467 T N -2.037 112.490 114.554 -0.045 0.000 2.867 467 T HA -0.096 4.254 4.350 0.000 0.000 0.268 467 T C 1.416 176.139 174.700 0.039 0.000 1.057 467 T CA 1.466 63.576 62.100 0.017 0.000 1.136 467 T CB -0.476 68.402 68.868 0.018 0.000 0.874 467 T HN 0.429 nan 8.240 nan 0.000 0.466 468 N N 1.206 119.922 118.700 0.026 0.000 2.422 468 N HA 0.137 4.877 4.740 0.000 0.000 0.181 468 N C 1.512 177.094 175.510 0.121 0.000 1.080 468 N CA 0.760 53.846 53.050 0.059 0.000 0.893 468 N CB 0.057 38.569 38.487 0.042 0.000 0.973 468 N HN 0.697 nan 8.380 nan 0.000 0.456 469 G N 0.932 109.827 108.800 0.159 0.000 2.249 469 G HA2 -0.157 3.804 3.960 0.000 0.000 0.273 469 G HA3 -0.157 3.804 3.960 0.000 0.000 0.273 469 G C -0.049 175.106 174.900 0.426 0.000 1.036 469 G CA 0.610 45.921 45.100 0.350 0.000 0.824 469 G HN 0.680 nan 8.290 nan 0.000 0.504 470 A N -1.159 121.824 122.820 0.271 0.000 2.605 470 A HA 0.690 5.010 4.320 0.000 0.000 0.294 470 A C -0.296 177.399 177.584 0.185 0.000 1.062 470 A CA -0.611 51.620 52.037 0.323 0.000 0.682 470 A CB 0.845 19.959 19.000 0.190 0.000 1.278 470 A HN 0.832 nan 8.150 nan 0.000 0.410 471 I N 2.936 123.663 120.570 0.263 0.000 2.494 471 I HA 0.181 4.352 4.170 0.000 0.000 0.289 471 I C 1.250 177.434 176.117 0.111 0.000 1.106 471 I CA 0.186 61.592 61.300 0.177 0.000 1.369 471 I CB 0.664 38.826 38.000 0.271 0.000 1.410 471 I HN 0.742 nan 8.210 nan 0.000 0.523 472 T N 0.776 115.369 114.554 0.064 0.000 2.813 472 T HA 0.080 4.431 4.350 0.000 0.000 0.297 472 T C 0.936 175.651 174.700 0.025 0.000 1.036 472 T CA -0.769 61.351 62.100 0.033 0.000 1.044 472 T CB 1.128 70.013 68.868 0.029 0.000 0.993 472 T HN 0.455 nan 8.240 nan 0.000 0.535 473 D N 0.806 121.205 120.400 -0.002 0.000 2.158 473 D HA -0.140 4.501 4.640 0.000 0.000 0.197 473 D C 2.167 178.486 176.300 0.032 0.000 0.995 473 D CA 1.384 55.380 54.000 -0.007 0.000 0.846 473 D CB -0.046 40.739 40.800 -0.025 0.000 0.941 473 D HN 0.832 nan 8.370 nan 0.000 0.456 474 E N 0.869 121.092 120.200 0.038 0.000 2.268 474 E HA -0.122 4.228 4.350 0.000 0.000 0.195 474 E C 2.142 178.822 176.600 0.134 0.000 0.995 474 E CA 0.526 56.961 56.400 0.058 0.000 0.836 474 E CB -0.420 29.301 29.700 0.035 0.000 0.763 474 E HN 0.518 nan 8.360 nan 0.000 0.491 475 I N -1.858 118.787 120.570 0.124 0.000 3.941 475 I HA 0.280 4.450 4.170 0.000 0.000 0.335 475 I C 1.777 177.921 176.117 0.045 0.000 1.402 475 I CA -0.185 61.186 61.300 0.119 0.000 1.112 475 I CB 0.221 38.241 38.000 0.033 0.000 1.043 475 I HN -0.177 nan 8.210 nan 0.000 0.395 476 E N 2.075 122.350 120.200 0.125 0.000 2.347 476 E HA -0.232 4.118 4.350 0.000 0.000 0.196 476 E C 2.014 178.646 176.600 0.053 0.000 1.008 476 E CA 1.034 57.486 56.400 0.086 0.000 0.852 476 E CB -0.065 29.692 29.700 0.095 0.000 0.783 476 E HN 0.772 nan 8.360 nan 0.000 0.505 477 H N -0.001 119.072 119.070 0.005 0.000 2.491 477 H HA -0.081 4.475 4.556 0.000 0.000 0.290 477 H C 1.750 177.095 175.328 0.028 0.000 1.050 477 H CA 0.668 56.724 56.048 0.013 0.000 1.309 477 H CB -0.432 29.337 29.762 0.012 0.000 1.392 477 H HN 0.265 nan 8.280 nan 0.000 0.554 478 L N 1.054 121.876 121.223 -0.669 0.000 2.622 478 L HA -0.036 4.304 4.340 0.000 0.000 0.233 478 L C 1.366 178.187 176.870 -0.083 0.000 1.156 478 L CA 0.248 54.791 54.840 -0.495 0.000 0.866 478 L CB -0.399 41.296 42.059 -0.608 0.000 0.980 478 L HN 0.314 nan 8.230 nan 0.000 0.448 479 N N 1.077 119.735 118.700 -0.070 0.000 3.178 479 N HA 0.025 4.765 4.740 0.000 0.000 0.300 479 N C -0.611 174.895 175.510 -0.007 0.000 1.242 479 N CA 0.000 53.018 53.050 -0.054 0.000 1.192 479 N CB 0.182 38.529 38.487 -0.234 0.000 1.463 479 N HN 0.233 nan 8.380 nan 0.000 0.539 480 S N -0.847 114.943 115.700 0.149 0.000 2.611 480 S HA 0.254 4.724 4.470 0.000 0.000 0.268 480 S C -0.635 174.021 174.600 0.094 0.000 1.156 480 S CA -0.910 57.367 58.200 0.129 0.000 0.817 480 S CB 1.178 64.452 63.200 0.123 0.000 1.122 480 S HN -0.077 nan 8.310 nan 0.000 0.466 481 V N 2.401 122.233 119.914 -0.136 0.000 2.572 481 V HA 0.317 4.437 4.120 0.000 0.000 0.291 481 V C -2.223 173.416 176.094 -0.759 0.000 1.039 481 V CA -1.198 60.749 62.300 -0.588 0.000 1.055 481 V CB 0.118 31.730 31.823 -0.353 0.000 0.969 481 V HN 0.749 nan 8.190 nan 0.000 0.482 482 P HA 0.125 nan 4.420 nan 0.000 0.262 482 P C -2.568 174.367 177.300 -0.608 0.000 1.182 482 P CA -0.789 61.615 63.100 -1.160 0.000 0.761 482 P CB -0.246 31.035 31.700 -0.697 0.000 0.795 483 P HA -0.067 nan 4.420 nan 0.000 0.267 483 P C 1.053 178.246 177.300 -0.178 0.000 1.209 483 P CA 0.154 63.116 63.100 -0.230 0.000 0.763 483 P CB 0.337 31.956 31.700 -0.135 0.000 0.816 484 V N 2.073 121.908 119.914 -0.130 0.000 2.719 484 V HA -0.151 3.969 4.120 0.000 0.000 0.252 484 V C 2.211 178.276 176.094 -0.048 0.000 1.065 484 V CA 1.593 63.840 62.300 -0.088 0.000 1.086 484 V CB -1.132 30.649 31.823 -0.070 0.000 0.700 484 V HN 0.359 nan 8.190 nan 0.000 0.467 485 K N 1.646 122.022 120.400 -0.039 0.000 2.032 485 K HA -0.067 4.253 4.320 0.000 0.000 0.209 485 K C 0.319 176.902 176.600 -0.028 0.000 1.048 485 K CA 2.173 58.449 56.287 -0.017 0.000 0.927 485 K CB -2.039 30.452 32.500 -0.015 0.000 0.712 485 K HN 0.736 nan 8.250 nan 0.000 0.441 486 P HA 0.131 nan 4.420 nan 0.000 0.233 486 P C 0.137 177.381 177.300 -0.094 0.000 1.167 486 P CA 0.554 63.609 63.100 -0.075 0.000 0.770 486 P CB -0.027 31.615 31.700 -0.097 0.000 0.837 487 L N -0.655 120.522 121.223 -0.077 0.000 2.439 487 L HA 0.321 4.661 4.340 0.000 0.000 0.259 487 L C 1.115 177.982 176.870 -0.005 0.000 1.129 487 L CA -1.203 53.600 54.840 -0.061 0.000 0.803 487 L CB 0.563 42.592 42.059 -0.050 0.000 1.161 487 L HN -0.174 nan 8.230 nan 0.000 0.462 488 R N 0.500 121.011 120.500 0.019 0.000 2.570 488 R HA 0.063 4.403 4.340 0.000 0.000 0.277 488 R C -0.619 175.734 176.300 0.088 0.000 1.039 488 R CA 0.148 56.282 56.100 0.056 0.000 1.065 488 R CB 0.343 30.678 30.300 0.059 0.000 0.964 488 R HN 0.617 nan 8.270 nan 0.000 0.428 489 H N 0.000 119.073 119.070 0.006 0.000 2.539 489 H HA 0.000 4.556 4.556 0.000 0.000 0.296 489 H CA 0.000 56.053 56.048 0.009 0.000 1.023 489 H CB 0.000 29.764 29.762 0.003 0.000 1.292 489 H HN 0.000 nan 8.280 nan 0.000 0.496