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 1ai5_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSSEIKIVRD EYGMPHIYAN DTWHLFYGYG YVVAQDRLFQ MEMARRSTQG DATA SEQUENCE TVAEVLGKDF VKFDKDIRRN YWPDAIRAQI AALSPEDMSI LQGYADGMNA DATA SEQUENCE WIDKVNTNPE TLLPKQFNTF GFTPKRWEPF DVAMIFVGTM ANRFSDSTSE DATA SEQUENCE IDNLALLTAL KDKYGVSQGM AVFNQLKWLV NPSAPTTIAV QESNYPLKFN DATA SEQUENCE QQNSQT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.543 174.600 -0.094 0.000 1.055 3 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 3 S CB 0.000 63.163 63.200 -0.062 0.000 0.593 4 S N 2.371 118.008 115.700 -0.104 0.000 2.489 4 S HA -0.025 4.444 4.470 -0.002 0.000 0.228 4 S C 1.721 176.092 174.600 -0.382 0.000 0.995 4 S CA 0.850 58.952 58.200 -0.164 0.000 0.934 4 S CB -0.063 63.094 63.200 -0.071 0.000 0.771 4 S HN 0.978 nan 8.310 nan 0.000 0.522 5 S N 0.847 116.383 115.700 -0.274 0.000 2.535 5 S HA 0.126 4.594 4.470 -0.002 0.000 0.214 5 S C 0.299 174.754 174.600 -0.242 0.000 0.980 5 S CA -0.459 57.578 58.200 -0.271 0.000 0.907 5 S CB -0.213 62.948 63.200 -0.065 0.000 0.790 5 S HN 0.572 nan 8.310 nan 0.000 0.510 6 E N 1.146 121.221 120.200 -0.209 0.000 2.259 6 E HA 0.498 4.847 4.350 -0.002 0.000 0.281 6 E C -1.069 175.476 176.600 -0.093 0.000 1.027 6 E CA -0.640 55.693 56.400 -0.113 0.000 0.838 6 E CB 0.605 30.261 29.700 -0.074 0.000 1.066 6 E HN 0.451 nan 8.360 nan 0.000 0.401 7 I N 4.520 125.067 120.570 -0.038 0.000 2.389 7 I HA 0.288 4.457 4.170 -0.002 0.000 0.288 7 I C -0.166 175.967 176.117 0.027 0.000 0.999 7 I CA -0.757 60.547 61.300 0.007 0.000 1.129 7 I CB 1.612 39.620 38.000 0.014 0.000 1.288 7 I HN 0.422 nan 8.210 nan 0.000 0.444 8 K N 7.535 127.982 120.400 0.079 0.000 2.240 8 K HA 0.612 4.931 4.320 -0.002 0.000 0.271 8 K C -1.163 175.541 176.600 0.173 0.000 1.018 8 K CA -0.518 55.829 56.287 0.100 0.000 0.874 8 K CB 1.099 33.646 32.500 0.078 0.000 1.098 8 K HN 0.594 nan 8.250 nan 0.000 0.458 9 I N 4.799 125.443 120.570 0.124 0.000 2.330 9 I HA 0.205 4.374 4.170 -0.002 0.000 0.289 9 I C -0.662 175.534 176.117 0.133 0.000 1.001 9 I CA -1.016 60.360 61.300 0.126 0.000 1.193 9 I CB 1.779 39.833 38.000 0.089 0.000 1.345 9 I HN 0.193 nan 8.210 nan 0.000 0.461 10 V N 6.987 127.015 119.914 0.189 0.000 2.417 10 V HA 0.465 4.583 4.120 -0.002 0.000 0.291 10 V C 0.147 176.344 176.094 0.171 0.000 1.024 10 V CA -0.676 61.722 62.300 0.164 0.000 0.861 10 V CB 1.621 33.560 31.823 0.194 0.000 0.985 10 V HN 0.654 nan 8.190 nan 0.000 0.436 11 R N 2.740 123.304 120.500 0.107 0.000 2.474 11 R HA 0.469 4.807 4.340 -0.002 0.000 0.295 11 R C -0.489 175.873 176.300 0.103 0.000 0.980 11 R CA -0.735 55.425 56.100 0.100 0.000 0.934 11 R CB 1.566 31.888 30.300 0.038 0.000 1.101 11 R HN 0.906 nan 8.270 nan 0.000 0.469 12 D N 1.055 121.539 120.400 0.140 0.000 2.469 12 D HA -0.016 4.623 4.640 -0.002 0.000 0.278 12 D C 0.377 176.706 176.300 0.048 0.000 1.231 12 D CA -0.432 53.634 54.000 0.110 0.000 1.075 12 D CB 0.399 41.306 40.800 0.179 0.000 1.121 12 D HN 0.427 nan 8.370 nan 0.000 0.571 13 E N -1.449 118.760 120.200 0.015 0.000 2.333 13 E HA -0.138 4.210 4.350 -0.002 0.000 0.198 13 E C 0.655 177.087 176.600 -0.279 0.000 1.007 13 E CA 1.139 57.463 56.400 -0.127 0.000 0.845 13 E CB -0.608 28.983 29.700 -0.182 0.000 0.766 13 E HN 0.461 nan 8.360 nan 0.000 0.507 14 Y N -0.522 119.786 120.300 0.014 0.000 2.555 14 Y HA 0.367 4.916 4.550 -0.003 0.000 0.259 14 Y C 1.501 177.398 175.900 -0.004 0.000 1.179 14 Y CA 0.074 58.176 58.100 0.004 0.000 1.230 14 Y CB 1.026 39.488 38.460 0.003 0.000 1.146 14 Y HN 0.145 nan 8.280 nan 0.000 0.526 15 G N 0.624 109.466 108.800 0.070 0.000 2.157 15 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.248 15 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.248 15 G C 0.367 175.283 174.900 0.027 0.000 0.979 15 G CA 0.075 45.193 45.100 0.031 0.000 0.650 15 G HN 0.328 nan 8.290 nan 0.000 0.529 16 M N 2.710 122.343 119.600 0.054 0.000 2.188 16 M HA 0.425 4.904 4.480 -0.002 0.000 0.354 16 M C -1.960 174.300 176.300 -0.067 0.000 1.342 16 M CA -1.732 53.552 55.300 -0.026 0.000 1.117 16 M CB 0.900 33.481 32.600 -0.031 0.000 1.670 16 M HN 0.038 nan 8.290 nan 0.000 0.466 17 P HA 0.237 nan 4.420 nan 0.000 0.279 17 P C -1.686 175.392 177.300 -0.370 0.000 1.239 17 P CA 0.004 63.016 63.100 -0.147 0.000 0.789 17 P CB 0.514 32.131 31.700 -0.138 0.000 0.933 18 H N 1.786 120.796 119.070 -0.099 0.000 2.547 18 H HA 0.452 5.006 4.556 -0.003 0.000 0.342 18 H C -0.093 175.082 175.328 -0.255 0.000 1.048 18 H CA -0.561 55.367 56.048 -0.201 0.000 1.204 18 H CB 1.078 30.768 29.762 -0.121 0.000 1.493 18 H HN 0.212 nan 8.280 nan 0.000 0.511 19 I N 3.804 124.173 120.570 -0.334 0.000 2.378 19 I HA 0.211 4.379 4.170 -0.002 0.000 0.291 19 I C -0.783 175.070 176.117 -0.440 0.000 0.992 19 I CA -0.764 60.376 61.300 -0.266 0.000 1.154 19 I CB 0.649 38.510 38.000 -0.232 0.000 1.315 19 I HN 0.607 nan 8.210 nan 0.000 0.448 20 Y N 4.409 124.693 120.300 -0.027 0.000 2.326 20 Y HA 0.743 5.291 4.550 -0.003 0.000 0.331 20 Y C 0.288 176.173 175.900 -0.026 0.000 0.962 20 Y CA -0.609 57.476 58.100 -0.024 0.000 1.167 20 Y CB 2.028 40.477 38.460 -0.019 0.000 1.148 20 Y HN 0.728 nan 8.280 nan 0.000 0.463 21 A N 2.377 125.250 122.820 0.088 0.000 2.599 21 A HA 0.558 4.876 4.320 -0.002 0.000 0.290 21 A C -0.744 176.877 177.584 0.061 0.000 1.101 21 A CA -0.948 51.126 52.037 0.061 0.000 0.674 21 A CB 1.192 20.239 19.000 0.079 0.000 1.277 21 A HN 0.800 nan 8.150 nan 0.000 0.419 22 N N -0.602 118.129 118.700 0.052 0.000 2.197 22 N HA 0.182 4.921 4.740 -0.002 0.000 0.201 22 N C -0.851 174.724 175.510 0.109 0.000 1.148 22 N CA 0.489 53.574 53.050 0.059 0.000 0.883 22 N CB 0.749 39.247 38.487 0.018 0.000 1.012 22 N HN 0.794 nan 8.380 nan 0.000 0.507 23 D N -2.572 117.943 120.400 0.191 0.000 2.559 23 D HA 0.248 4.887 4.640 -0.002 0.000 0.250 23 D C 0.566 177.039 176.300 0.289 0.000 1.135 23 D CA -0.596 53.547 54.000 0.239 0.000 0.955 23 D CB 0.544 41.504 40.800 0.267 0.000 1.442 23 D HN -0.300 nan 8.370 nan 0.000 0.471 24 T N -0.608 114.124 114.554 0.297 0.000 2.652 24 T HA -0.151 4.198 4.350 -0.002 0.000 0.267 24 T C 1.213 176.180 174.700 0.445 0.000 1.039 24 T CA 1.714 64.037 62.100 0.373 0.000 1.153 24 T CB -0.648 68.410 68.868 0.317 0.000 0.863 24 T HN 0.570 nan 8.240 nan 0.000 0.428 25 W N 1.678 123.093 121.300 0.191 0.000 2.338 25 W HA -0.195 4.464 4.660 -0.002 0.000 0.304 25 W C 2.372 178.924 176.519 0.056 0.000 1.212 25 W CA 1.474 58.888 57.345 0.114 0.000 1.264 25 W CB -0.340 29.108 29.460 -0.019 0.000 1.142 25 W HN 0.428 nan 8.180 nan 0.000 0.512 26 H N -0.708 118.554 119.070 0.320 0.000 2.363 26 H HA -0.144 4.411 4.556 -0.003 0.000 0.301 26 H C 2.128 177.446 175.328 -0.017 0.000 1.074 26 H CA 1.644 57.723 56.048 0.052 0.000 1.354 26 H CB -0.798 29.027 29.762 0.105 0.000 1.397 26 H HN 0.191 nan 8.280 nan 0.000 0.516 27 L N 0.533 121.828 121.223 0.121 0.000 1.990 27 L HA -0.187 4.152 4.340 -0.002 0.000 0.213 27 L C 2.016 178.744 176.870 -0.236 0.000 1.072 27 L CA 1.652 56.435 54.840 -0.095 0.000 0.755 27 L CB -0.847 41.097 42.059 -0.191 0.000 0.889 27 L HN 0.017 nan 8.230 nan 0.000 0.432 28 F N -2.493 117.493 119.950 0.060 0.000 2.456 28 F HA -0.131 4.394 4.527 -0.003 0.000 0.298 28 F C 2.186 177.941 175.800 -0.074 0.000 1.104 28 F CA 0.983 59.024 58.000 0.068 0.000 1.435 28 F CB -0.638 38.425 39.000 0.105 0.000 1.078 28 F HN 0.173 nan 8.300 nan 0.000 0.546 29 Y N 0.767 120.922 120.300 -0.242 0.000 2.200 29 Y HA -0.026 4.525 4.550 0.003 0.000 0.290 29 Y C 2.404 178.167 175.900 -0.228 0.000 1.137 29 Y CA 1.293 59.150 58.100 -0.405 0.000 1.163 29 Y CB -0.923 37.057 38.460 -0.800 0.000 0.988 29 Y HN 0.001 nan 8.280 nan 0.000 0.518 30 G N -0.370 108.498 108.800 0.112 0.000 2.440 30 G HA2 -0.353 3.605 3.960 -0.002 0.000 0.218 30 G HA3 -0.353 3.605 3.960 -0.002 0.000 0.218 30 G C 1.623 176.534 174.900 0.019 0.000 1.154 30 G CA 1.126 46.263 45.100 0.061 0.000 0.767 30 G HN 0.499 nan 8.290 nan 0.000 0.552 31 Y N 2.247 122.415 120.300 -0.219 0.000 2.097 31 Y HA -0.095 4.453 4.550 -0.003 0.000 0.282 31 Y C 2.807 178.431 175.900 -0.460 0.000 1.152 31 Y CA 1.253 59.184 58.100 -0.283 0.000 1.136 31 Y CB -0.988 37.340 38.460 -0.220 0.000 0.975 31 Y HN 0.136 nan 8.280 nan 0.000 0.498 32 G N -1.097 107.323 108.800 -0.632 0.000 2.476 32 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.218 32 G HA3 -0.385 3.574 3.960 -0.002 0.000 0.218 32 G C 1.749 176.340 174.900 -0.515 0.000 1.164 32 G CA 1.168 45.660 45.100 -1.013 0.000 0.768 32 G HN 0.549 nan 8.290 nan 0.000 0.560 33 Y N 1.636 121.664 120.300 -0.455 0.000 2.181 33 Y HA -0.164 4.386 4.550 0.001 0.000 0.288 33 Y C 2.937 178.639 175.900 -0.331 0.000 1.146 33 Y CA 2.161 60.068 58.100 -0.322 0.000 1.164 33 Y CB -0.277 38.043 38.460 -0.233 0.000 0.982 33 Y HN 0.135 nan 8.280 nan 0.000 0.515 34 V N -3.050 116.772 119.914 -0.154 0.000 2.453 34 V HA -0.161 3.958 4.120 -0.002 0.000 0.247 34 V C 2.058 177.982 176.094 -0.284 0.000 1.048 34 V CA 1.589 63.738 62.300 -0.251 0.000 1.049 34 V CB -1.447 30.309 31.823 -0.112 0.000 0.672 34 V HN 0.227 nan 8.190 nan 0.000 0.457 35 V N 1.513 121.292 119.914 -0.225 0.000 2.287 35 V HA -0.255 3.863 4.120 -0.002 0.000 0.248 35 V C 3.180 179.116 176.094 -0.265 0.000 1.053 35 V CA 2.555 64.731 62.300 -0.207 0.000 1.027 35 V CB -1.504 30.171 31.823 -0.247 0.000 0.646 35 V HN 0.676 nan 8.190 nan 0.000 0.447 36 A N -1.123 121.484 122.820 -0.354 0.000 1.978 36 A HA -0.288 4.031 4.320 -0.002 0.000 0.220 36 A C 2.178 179.509 177.584 -0.422 0.000 1.170 36 A CA 1.963 53.829 52.037 -0.285 0.000 0.636 36 A CB -0.440 18.458 19.000 -0.170 0.000 0.810 36 A HN 0.669 nan 8.150 nan 0.000 0.448 37 Q N -0.778 118.550 119.800 -0.785 0.000 2.083 37 Q HA -0.140 4.199 4.340 -0.002 0.000 0.198 37 Q C 1.209 176.986 176.000 -0.372 0.000 0.969 37 Q CA 1.436 56.699 55.803 -0.901 0.000 0.838 37 Q CB -0.099 28.017 28.738 -1.038 0.000 0.900 37 Q HN 0.603 nan 8.270 nan 0.000 0.436 38 D N -0.435 119.809 120.400 -0.260 0.000 2.216 38 D HA -0.006 4.633 4.640 -0.002 0.000 0.208 38 D C 0.761 177.031 176.300 -0.050 0.000 0.960 38 D CA 0.791 54.714 54.000 -0.128 0.000 0.861 38 D CB 0.391 41.127 40.800 -0.106 0.000 0.985 38 D HN -0.009 nan 8.370 nan 0.000 0.493 39 R N 0.607 121.083 120.500 -0.040 0.000 2.698 39 R HA 0.189 4.528 4.340 -0.002 0.000 0.422 39 R C 1.140 177.479 176.300 0.066 0.000 1.073 39 R CA -0.214 55.899 56.100 0.022 0.000 1.054 39 R CB -0.073 30.237 30.300 0.016 0.000 1.373 39 R HN 0.084 nan 8.270 nan 0.000 0.593 40 L N 0.117 121.410 121.223 0.117 0.000 2.056 40 L HA 0.005 4.344 4.340 -0.002 0.000 0.207 40 L C 1.764 178.833 176.870 0.331 0.000 1.078 40 L CA 1.742 56.717 54.840 0.225 0.000 0.749 40 L CB -0.414 41.830 42.059 0.308 0.000 0.901 40 L HN 0.197 nan 8.230 nan 0.000 0.433 41 F N -0.090 119.915 119.950 0.092 0.000 2.186 41 F HA -0.195 4.330 4.527 -0.003 0.000 0.299 41 F C 2.627 178.397 175.800 -0.050 0.000 1.090 41 F CA 1.918 59.818 58.000 -0.166 0.000 1.307 41 F CB -0.294 38.453 39.000 -0.421 0.000 1.019 41 F HN 0.303 nan 8.300 nan 0.000 0.489 42 Q N -0.331 119.506 119.800 0.061 0.000 2.050 42 Q HA -0.224 4.115 4.340 -0.002 0.000 0.202 42 Q C 2.088 178.085 176.000 -0.006 0.000 0.980 42 Q CA 1.770 57.572 55.803 -0.003 0.000 0.840 42 Q CB -0.102 28.672 28.738 0.060 0.000 0.898 42 Q HN 0.304 nan 8.270 nan 0.000 0.424 43 M N 0.494 120.145 119.600 0.084 0.000 2.159 43 M HA -0.139 4.339 4.480 -0.002 0.000 0.263 43 M C 1.964 178.480 176.300 0.360 0.000 1.063 43 M CA 1.491 56.912 55.300 0.202 0.000 1.110 43 M CB -0.912 31.759 32.600 0.118 0.000 1.374 43 M HN 0.250 nan 8.290 nan 0.000 0.411 44 E N 0.154 120.516 120.200 0.270 0.000 2.152 44 E HA -0.098 4.251 4.350 -0.002 0.000 0.192 44 E C 1.783 178.359 176.600 -0.040 0.000 0.983 44 E CA 1.096 57.647 56.400 0.252 0.000 0.818 44 E CB 0.040 29.960 29.700 0.367 0.000 0.758 44 E HN 0.216 nan 8.360 nan 0.000 0.467 45 M N -0.089 119.362 119.600 -0.248 0.000 2.388 45 M HA 0.214 4.692 4.480 -0.002 0.000 0.265 45 M C 2.132 178.325 176.300 -0.178 0.000 1.088 45 M CA 1.168 56.270 55.300 -0.330 0.000 1.134 45 M CB -0.965 31.313 32.600 -0.536 0.000 1.384 45 M HN 0.271 nan 8.290 nan 0.000 0.447 46 A N 0.311 123.082 122.820 -0.082 0.000 1.930 46 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 46 A C 2.365 179.928 177.584 -0.036 0.000 1.175 46 A CA 1.758 53.779 52.037 -0.026 0.000 0.627 46 A CB -0.651 18.372 19.000 0.039 0.000 0.815 46 A HN 0.484 nan 8.150 nan 0.000 0.443 47 R N -0.323 120.157 120.500 -0.033 0.000 2.081 47 R HA -0.104 4.235 4.340 -0.002 0.000 0.235 47 R C 2.235 178.433 176.300 -0.170 0.000 1.131 47 R CA 1.609 57.603 56.100 -0.177 0.000 0.960 47 R CB -0.264 29.752 30.300 -0.472 0.000 0.856 47 R HN 0.487 nan 8.270 nan 0.000 0.436 48 R N -0.172 120.240 120.500 -0.146 0.000 2.115 48 R HA 0.016 4.355 4.340 -0.002 0.000 0.226 48 R C 2.360 178.633 176.300 -0.045 0.000 1.100 48 R CA 1.464 57.488 56.100 -0.127 0.000 0.980 48 R CB 0.005 30.193 30.300 -0.187 0.000 0.875 48 R HN 0.209 nan 8.270 nan 0.000 0.445 49 S N 0.098 115.779 115.700 -0.031 0.000 2.368 49 S HA -0.105 4.364 4.470 -0.002 0.000 0.224 49 S C 1.999 176.648 174.600 0.081 0.000 1.029 49 S CA 1.797 60.067 58.200 0.117 0.000 0.988 49 S CB -0.164 63.066 63.200 0.052 0.000 0.838 49 S HN 0.538 nan 8.310 nan 0.000 0.462 50 T N -0.302 114.217 114.554 -0.059 0.000 3.118 50 T HA 0.136 4.485 4.350 -0.002 0.000 0.260 50 T C 1.300 175.848 174.700 -0.253 0.000 1.139 50 T CA 0.496 62.491 62.100 -0.174 0.000 1.085 50 T CB -0.097 68.646 68.868 -0.208 0.000 0.934 50 T HN 0.345 nan 8.240 nan 0.000 0.518 51 Q N 0.274 119.988 119.800 -0.143 0.000 2.245 51 Q HA 0.369 4.708 4.340 -0.002 0.000 0.236 51 Q C 0.983 176.981 176.000 -0.003 0.000 0.842 51 Q CA 0.058 55.824 55.803 -0.063 0.000 0.945 51 Q CB 0.956 29.690 28.738 -0.008 0.000 1.122 51 Q HN 0.644 nan 8.270 nan 0.000 0.506 52 G N 2.294 111.084 108.800 -0.016 0.000 2.326 52 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.286 52 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.286 52 G C 0.262 175.181 174.900 0.031 0.000 1.096 52 G CA 0.599 45.703 45.100 0.006 0.000 1.003 52 G HN 0.333 nan 8.290 nan 0.000 0.503 53 T N -3.443 111.120 114.554 0.015 0.000 3.380 53 T HA 0.480 4.829 4.350 -0.002 0.000 0.289 53 T C 1.626 176.277 174.700 -0.083 0.000 1.012 53 T CA 0.568 62.649 62.100 -0.031 0.000 0.944 53 T CB 0.897 69.728 68.868 -0.061 0.000 1.172 53 T HN 0.423 nan 8.240 nan 0.000 0.502 54 V N 1.131 121.016 119.914 -0.049 0.000 2.488 54 V HA 0.057 4.176 4.120 -0.002 0.000 0.246 54 V C 3.061 179.030 176.094 -0.207 0.000 1.046 54 V CA 1.808 63.979 62.300 -0.215 0.000 1.053 54 V CB -1.013 30.636 31.823 -0.290 0.000 0.679 54 V HN 0.720 nan 8.190 nan 0.000 0.458 55 A N 0.158 122.971 122.820 -0.012 0.000 2.121 55 A HA -0.191 4.128 4.320 -0.002 0.000 0.218 55 A C 2.077 179.645 177.584 -0.027 0.000 1.154 55 A CA 1.471 53.534 52.037 0.044 0.000 0.679 55 A CB -0.404 18.672 19.000 0.126 0.000 0.795 55 A HN 0.688 nan 8.150 nan 0.000 0.458 56 E N -0.046 120.108 120.200 -0.076 0.000 2.150 56 E HA -0.120 4.228 4.350 -0.002 0.000 0.193 56 E C 1.724 178.240 176.600 -0.140 0.000 0.985 56 E CA 1.590 57.937 56.400 -0.089 0.000 0.814 56 E CB -0.311 29.330 29.700 -0.098 0.000 0.752 56 E HN 0.677 nan 8.360 nan 0.000 0.466 57 V N -2.256 117.504 119.914 -0.257 0.000 3.621 57 V HA 0.150 4.269 4.120 -0.002 0.000 0.263 57 V C 1.564 177.556 176.094 -0.170 0.000 1.272 57 V CA 0.253 62.360 62.300 -0.320 0.000 1.080 57 V CB -0.084 31.213 31.823 -0.876 0.000 0.816 57 V HN 0.131 nan 8.190 nan 0.000 0.451 58 L N 0.907 122.026 121.223 -0.173 0.000 2.817 58 L HA 0.755 5.093 4.340 -0.002 0.000 0.248 58 L C 1.175 178.100 176.870 0.091 0.000 1.133 58 L CA 0.448 55.242 54.840 -0.077 0.000 0.935 58 L CB 0.196 42.060 42.059 -0.325 0.000 1.266 58 L HN 0.584 nan 8.230 nan 0.000 0.535 59 G N 1.975 110.828 108.800 0.088 0.000 2.610 59 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.304 59 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.304 59 G C 0.534 175.541 174.900 0.178 0.000 1.309 59 G CA 0.037 45.213 45.100 0.127 0.000 0.906 59 G HN 0.279 nan 8.290 nan 0.000 0.521 60 K N -0.682 119.790 120.400 0.120 0.000 2.160 60 K HA -0.140 4.179 4.320 -0.002 0.000 0.206 60 K C 1.356 177.994 176.600 0.065 0.000 1.047 60 K CA 2.299 58.637 56.287 0.084 0.000 0.930 60 K CB -0.233 32.297 32.500 0.049 0.000 0.720 60 K HN 0.400 nan 8.250 nan 0.000 0.450 61 D N 0.237 120.669 120.400 0.054 0.000 2.350 61 D HA -0.106 4.533 4.640 -0.002 0.000 0.216 61 D C 0.823 176.908 176.300 -0.358 0.000 0.968 61 D CA 0.885 54.797 54.000 -0.148 0.000 0.894 61 D CB -0.111 40.538 40.800 -0.252 0.000 0.909 61 D HN 0.333 nan 8.370 nan 0.000 0.520 62 F N -0.299 119.669 119.950 0.030 0.000 2.653 62 F HA 0.103 4.629 4.527 -0.002 0.000 0.304 62 F C 1.983 177.855 175.800 0.120 0.000 1.092 62 F CA -0.212 57.830 58.000 0.071 0.000 1.279 62 F CB 0.247 39.257 39.000 0.016 0.000 1.044 62 F HN -0.229 nan 8.300 nan 0.000 0.564 63 V N 0.553 120.572 119.914 0.175 0.000 2.295 63 V HA -0.325 3.794 4.120 -0.002 0.000 0.246 63 V C 2.616 178.766 176.094 0.093 0.000 1.049 63 V CA 2.083 64.454 62.300 0.118 0.000 1.024 63 V CB -0.390 31.473 31.823 0.067 0.000 0.648 63 V HN 0.310 nan 8.190 nan 0.000 0.447 64 K N -0.524 119.917 120.400 0.067 0.000 2.057 64 K HA -0.243 4.075 4.320 -0.002 0.000 0.207 64 K C 2.165 178.794 176.600 0.048 0.000 1.049 64 K CA 2.038 58.348 56.287 0.039 0.000 0.931 64 K CB -0.354 32.156 32.500 0.017 0.000 0.714 64 K HN 0.379 nan 8.250 nan 0.000 0.440 65 F N 2.573 122.523 119.950 -0.001 0.000 2.043 65 F HA -0.283 4.242 4.527 -0.003 0.000 0.297 65 F C 1.738 177.562 175.800 0.040 0.000 1.121 65 F CA 2.144 60.162 58.000 0.029 0.000 1.199 65 F CB -0.407 38.656 39.000 0.105 0.000 0.968 65 F HN 0.142 nan 8.300 nan 0.000 0.478 66 D N 0.512 120.940 120.400 0.047 0.000 2.123 66 D HA -0.177 4.462 4.640 -0.002 0.000 0.196 66 D C 2.220 178.453 176.300 -0.112 0.000 0.992 66 D CA 1.494 55.466 54.000 -0.047 0.000 0.833 66 D CB -0.411 40.442 40.800 0.088 0.000 0.954 66 D HN 0.395 nan 8.370 nan 0.000 0.455 67 K N 0.477 120.842 120.400 -0.058 0.000 2.097 67 K HA -0.125 4.194 4.320 -0.002 0.000 0.206 67 K C 1.600 178.144 176.600 -0.093 0.000 1.049 67 K CA 0.966 57.220 56.287 -0.055 0.000 0.933 67 K CB 0.003 32.487 32.500 -0.028 0.000 0.717 67 K HN 0.113 nan 8.250 nan 0.000 0.442 68 D N 0.988 121.297 120.400 -0.152 0.000 2.117 68 D HA -0.126 4.512 4.640 -0.002 0.000 0.197 68 D C 1.927 178.107 176.300 -0.201 0.000 0.987 68 D CA 0.850 54.751 54.000 -0.165 0.000 0.829 68 D CB -0.054 40.638 40.800 -0.180 0.000 0.961 68 D HN 0.074 nan 8.370 nan 0.000 0.460 69 I N 1.013 121.373 120.570 -0.350 0.000 2.179 69 I HA -0.202 3.967 4.170 -0.002 0.000 0.242 69 I C 2.375 178.463 176.117 -0.050 0.000 1.088 69 I CA 1.084 62.208 61.300 -0.294 0.000 1.357 69 I CB -0.695 37.039 38.000 -0.443 0.000 1.051 69 I HN 0.021 nan 8.210 nan 0.000 0.409 70 R N 0.350 120.847 120.500 -0.005 0.000 2.092 70 R HA -0.092 4.246 4.340 -0.002 0.000 0.231 70 R C 2.305 178.662 176.300 0.095 0.000 1.119 70 R CA 0.873 57.040 56.100 0.111 0.000 0.970 70 R CB -0.241 30.074 30.300 0.024 0.000 0.864 70 R HN 0.362 nan 8.270 nan 0.000 0.440 71 R N 0.185 120.712 120.500 0.044 0.000 2.237 71 R HA -0.058 4.280 4.340 -0.002 0.000 0.219 71 R C 1.305 177.664 176.300 0.099 0.000 1.080 71 R CA 0.807 56.943 56.100 0.061 0.000 0.995 71 R CB -0.161 30.153 30.300 0.024 0.000 0.875 71 R HN 0.093 nan 8.270 nan 0.000 0.462 72 N N -0.080 118.684 118.700 0.107 0.000 2.322 72 N HA -0.026 4.712 4.740 -0.002 0.000 0.194 72 N C -1.039 174.611 175.510 0.234 0.000 1.126 72 N CA 0.065 53.181 53.050 0.110 0.000 0.845 72 N CB 0.338 38.833 38.487 0.014 0.000 0.976 72 N HN 0.167 nan 8.380 nan 0.000 0.475 73 Y N -3.545 116.796 120.300 0.069 0.000 2.744 73 Y HA 0.528 5.076 4.550 -0.003 0.000 0.330 73 Y C -1.836 174.210 175.900 0.242 0.000 1.263 73 Y CA -2.084 56.088 58.100 0.119 0.000 1.065 73 Y CB 0.399 38.891 38.460 0.053 0.000 1.306 73 Y HN -0.082 nan 8.280 nan 0.000 0.459 74 W N 5.236 126.411 121.300 -0.208 0.000 2.516 74 W HA 0.322 4.981 4.660 -0.002 0.000 0.293 74 W C -2.353 173.993 176.519 -0.288 0.000 1.006 74 W CA -2.096 55.085 57.345 -0.274 0.000 1.483 74 W CB 2.046 31.452 29.460 -0.091 0.000 1.316 74 W HN 0.547 nan 8.180 nan 0.000 0.411 75 P HA -0.214 nan 4.420 nan 0.000 0.216 75 P C 1.031 178.263 177.300 -0.114 0.000 1.150 75 P CA 1.681 64.606 63.100 -0.291 0.000 0.843 75 P CB 0.436 31.919 31.700 -0.362 0.000 0.787 76 D N 0.111 120.354 120.400 -0.262 0.000 2.144 76 D HA -0.108 4.530 4.640 -0.002 0.000 0.199 76 D C 2.115 178.486 176.300 0.118 0.000 0.984 76 D CA 1.543 55.499 54.000 -0.072 0.000 0.834 76 D CB -0.835 39.951 40.800 -0.024 0.000 0.955 76 D HN 0.132 nan 8.370 nan 0.000 0.465 77 A N 0.899 123.882 122.820 0.272 0.000 1.933 77 A HA -0.151 4.168 4.320 -0.002 0.000 0.218 77 A C 2.127 179.828 177.584 0.195 0.000 1.175 77 A CA 0.869 53.059 52.037 0.254 0.000 0.628 77 A CB -0.384 18.805 19.000 0.315 0.000 0.814 77 A HN 0.119 nan 8.150 nan 0.000 0.444 78 I N -0.270 120.436 120.570 0.226 0.000 2.233 78 I HA -0.154 4.014 4.170 -0.002 0.000 0.243 78 I C 2.485 178.740 176.117 0.231 0.000 1.093 78 I CA 1.177 62.625 61.300 0.246 0.000 1.380 78 I CB -1.419 36.790 38.000 0.348 0.000 1.067 78 I HN 0.359 nan 8.210 nan 0.000 0.413 79 R N 1.133 121.766 120.500 0.222 0.000 2.105 79 R HA -0.138 4.201 4.340 -0.002 0.000 0.239 79 R C 2.247 178.601 176.300 0.089 0.000 1.135 79 R CA 1.564 57.743 56.100 0.131 0.000 0.967 79 R CB -0.521 29.776 30.300 -0.005 0.000 0.861 79 R HN 0.361 nan 8.270 nan 0.000 0.442 80 A N 1.132 124.003 122.820 0.086 0.000 2.015 80 A HA -0.180 4.138 4.320 -0.002 0.000 0.219 80 A C 2.012 179.639 177.584 0.072 0.000 1.163 80 A CA 1.071 53.150 52.037 0.071 0.000 0.646 80 A CB -0.208 18.836 19.000 0.073 0.000 0.806 80 A HN 0.338 nan 8.150 nan 0.000 0.448 81 Q N -0.699 119.155 119.800 0.090 0.000 2.137 81 Q HA 0.037 4.375 4.340 -0.002 0.000 0.198 81 Q C 1.902 177.941 176.000 0.065 0.000 0.960 81 Q CA 1.154 57.001 55.803 0.075 0.000 0.847 81 Q CB -0.186 28.602 28.738 0.083 0.000 0.915 81 Q HN 0.726 nan 8.270 nan 0.000 0.448 82 I N 0.500 121.119 120.570 0.082 0.000 2.252 82 I HA -0.230 3.939 4.170 -0.002 0.000 0.245 82 I C 2.211 178.363 176.117 0.058 0.000 1.102 82 I CA 0.868 62.211 61.300 0.073 0.000 1.385 82 I CB -0.236 37.827 38.000 0.106 0.000 1.064 82 I HN 0.139 nan 8.210 nan 0.000 0.414 83 A N 0.448 123.302 122.820 0.055 0.000 2.121 83 A HA 0.035 4.354 4.320 -0.002 0.000 0.218 83 A C 2.237 179.842 177.584 0.036 0.000 1.154 83 A CA 1.428 53.491 52.037 0.042 0.000 0.679 83 A CB -0.505 18.516 19.000 0.035 0.000 0.795 83 A HN 0.422 nan 8.150 nan 0.000 0.458 84 A N -0.722 122.119 122.820 0.037 0.000 2.275 84 A HA 0.484 4.803 4.320 -0.002 0.000 0.212 84 A C 0.738 178.337 177.584 0.027 0.000 1.201 84 A CA -0.333 51.722 52.037 0.030 0.000 0.843 84 A CB -0.295 18.724 19.000 0.031 0.000 0.873 84 A HN 0.419 nan 8.150 nan 0.000 0.492 85 L N 1.325 122.564 121.223 0.027 0.000 2.452 85 L HA 0.184 4.523 4.340 -0.002 0.000 0.267 85 L C 1.243 178.126 176.870 0.022 0.000 1.188 85 L CA -0.341 54.511 54.840 0.021 0.000 0.821 85 L CB 0.840 42.909 42.059 0.017 0.000 1.102 85 L HN 0.430 nan 8.230 nan 0.000 0.470 86 S N 1.644 117.355 115.700 0.019 0.000 2.589 86 S HA 0.191 4.660 4.470 -0.002 0.000 0.265 86 S C -1.816 172.800 174.600 0.027 0.000 1.342 86 S CA -1.038 57.176 58.200 0.022 0.000 1.005 86 S CB 0.855 64.068 63.200 0.021 0.000 0.909 86 S HN 0.433 nan 8.310 nan 0.000 0.555 87 P HA -0.083 nan 4.420 nan 0.000 0.215 87 P C 1.439 178.770 177.300 0.051 0.000 1.153 87 P CA 1.135 64.258 63.100 0.039 0.000 0.853 87 P CB 0.027 31.746 31.700 0.031 0.000 0.788 88 E N -0.128 120.101 120.200 0.049 0.000 2.051 88 E HA -0.172 4.177 4.350 -0.002 0.000 0.192 88 E C 1.659 178.284 176.600 0.043 0.000 0.991 88 E CA 1.415 57.852 56.400 0.060 0.000 0.799 88 E CB -1.022 28.710 29.700 0.054 0.000 0.748 88 E HN 0.143 nan 8.360 nan 0.000 0.449 89 D N -0.592 119.819 120.400 0.018 0.000 2.144 89 D HA -0.149 4.489 4.640 -0.002 0.000 0.200 89 D C 1.840 178.129 176.300 -0.018 0.000 0.978 89 D CA 1.005 54.995 54.000 -0.016 0.000 0.833 89 D CB -0.279 40.508 40.800 -0.021 0.000 0.961 89 D HN 0.202 nan 8.370 nan 0.000 0.470 90 M N 0.603 120.215 119.600 0.019 0.000 2.213 90 M HA -0.071 4.407 4.480 -0.002 0.000 0.263 90 M C 1.980 178.328 176.300 0.080 0.000 1.062 90 M CA 1.093 56.417 55.300 0.041 0.000 1.105 90 M CB -0.369 32.264 32.600 0.055 0.000 1.385 90 M HN -0.243 nan 8.290 nan 0.000 0.417 91 S N 0.541 116.311 115.700 0.117 0.000 2.374 91 S HA -0.154 4.315 4.470 -0.002 0.000 0.227 91 S C 1.841 176.530 174.600 0.147 0.000 1.037 91 S CA 1.741 60.075 58.200 0.224 0.000 1.024 91 S CB -0.605 62.741 63.200 0.244 0.000 0.861 91 S HN 0.603 nan 8.310 nan 0.000 0.456 92 I N 1.322 121.864 120.570 -0.046 0.000 2.118 92 I HA -0.264 3.904 4.170 -0.002 0.000 0.241 92 I C 2.062 178.065 176.117 -0.190 0.000 1.070 92 I CA 1.422 62.505 61.300 -0.362 0.000 1.327 92 I CB -0.472 37.145 38.000 -0.638 0.000 1.034 92 I HN 0.267 nan 8.210 nan 0.000 0.405 93 L N -0.342 120.817 121.223 -0.107 0.000 2.109 93 L HA -0.194 4.144 4.340 -0.002 0.000 0.207 93 L C 2.589 179.508 176.870 0.082 0.000 1.086 93 L CA 1.098 55.911 54.840 -0.045 0.000 0.760 93 L CB -0.556 41.480 42.059 -0.037 0.000 0.910 93 L HN 0.285 nan 8.230 nan 0.000 0.437 94 Q N 0.476 120.358 119.800 0.138 0.000 2.137 94 Q HA -0.050 4.289 4.340 -0.002 0.000 0.198 94 Q C 2.147 178.269 176.000 0.204 0.000 0.960 94 Q CA 1.568 57.505 55.803 0.223 0.000 0.847 94 Q CB -0.296 28.620 28.738 0.298 0.000 0.915 94 Q HN 0.336 nan 8.270 nan 0.000 0.448 95 G N -0.270 108.591 108.800 0.103 0.000 2.491 95 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.218 95 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.218 95 G C 1.245 176.071 174.900 -0.124 0.000 1.180 95 G CA 1.064 45.956 45.100 -0.347 0.000 0.774 95 G HN 0.481 nan 8.290 nan 0.000 0.562 96 Y N 1.994 122.249 120.300 -0.074 0.000 2.114 96 Y HA -0.029 4.520 4.550 -0.002 0.000 0.284 96 Y C 3.014 178.826 175.900 -0.147 0.000 1.143 96 Y CA 1.513 59.550 58.100 -0.104 0.000 1.135 96 Y CB -0.576 37.823 38.460 -0.102 0.000 0.980 96 Y HN 0.259 nan 8.280 nan 0.000 0.499 97 A N 0.076 123.036 122.820 0.233 0.000 1.883 97 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 97 A C 2.001 179.619 177.584 0.056 0.000 1.186 97 A CA 2.057 54.211 52.037 0.195 0.000 0.624 97 A CB -0.942 18.214 19.000 0.261 0.000 0.822 97 A HN 0.542 nan 8.150 nan 0.000 0.444 98 D N -0.282 120.144 120.400 0.042 0.000 2.104 98 D HA -0.121 4.518 4.640 -0.002 0.000 0.194 98 D C 2.081 178.158 176.300 -0.372 0.000 0.994 98 D CA 1.598 55.608 54.000 0.016 0.000 0.830 98 D CB -0.832 40.125 40.800 0.262 0.000 0.959 98 D HN 0.449 nan 8.370 nan 0.000 0.452 99 G N 0.601 108.925 108.800 -0.794 0.000 2.440 99 G HA2 -0.248 3.710 3.960 -0.002 0.000 0.218 99 G HA3 -0.248 3.710 3.960 -0.002 0.000 0.218 99 G C 1.680 176.309 174.900 -0.452 0.000 1.154 99 G CA 0.679 45.079 45.100 -1.166 0.000 0.767 99 G HN 0.206 nan 8.290 nan 0.000 0.552 100 M N 0.521 119.907 119.600 -0.357 0.000 2.099 100 M HA -0.052 4.426 4.480 -0.002 0.000 0.262 100 M C 2.417 178.651 176.300 -0.110 0.000 1.067 100 M CA 1.106 56.233 55.300 -0.288 0.000 1.124 100 M CB -0.502 31.815 32.600 -0.471 0.000 1.353 100 M HN 0.115 nan 8.290 nan 0.000 0.410 101 N N 1.057 119.725 118.700 -0.055 0.000 2.120 101 N HA -0.091 4.647 4.740 -0.002 0.000 0.188 101 N C 1.747 177.288 175.510 0.052 0.000 1.024 101 N CA 1.711 54.788 53.050 0.045 0.000 0.852 101 N CB -0.514 38.031 38.487 0.097 0.000 1.003 101 N HN 0.342 nan 8.380 nan 0.000 0.424 102 A N 0.624 123.476 122.820 0.053 0.000 1.940 102 A HA -0.169 4.149 4.320 -0.002 0.000 0.219 102 A C 2.070 179.772 177.584 0.198 0.000 1.176 102 A CA 1.109 53.241 52.037 0.160 0.000 0.631 102 A CB -0.982 18.161 19.000 0.238 0.000 0.814 102 A HN 0.582 nan 8.150 nan 0.000 0.446 103 W N 0.404 121.694 121.300 -0.016 0.000 2.453 103 W HA -0.073 4.585 4.660 -0.004 0.000 0.289 103 W C 1.652 178.105 176.519 -0.109 0.000 1.215 103 W CA 1.334 58.580 57.345 -0.165 0.000 1.297 103 W CB -0.120 29.047 29.460 -0.489 0.000 1.113 103 W HN 0.330 nan 8.180 nan 0.000 0.551 104 I N 0.750 121.298 120.570 -0.036 0.000 2.394 104 I HA -0.298 3.870 4.170 -0.002 0.000 0.251 104 I C 2.040 178.066 176.117 -0.152 0.000 1.136 104 I CA 1.369 62.614 61.300 -0.092 0.000 1.425 104 I CB -0.641 37.374 38.000 0.024 0.000 1.079 104 I HN -0.195 nan 8.210 nan 0.000 0.425 105 D N 1.449 121.789 120.400 -0.100 0.000 2.092 105 D HA -0.172 4.466 4.640 -0.002 0.000 0.193 105 D C 2.169 178.357 176.300 -0.186 0.000 0.994 105 D CA 1.341 55.285 54.000 -0.093 0.000 0.828 105 D CB -0.194 40.593 40.800 -0.021 0.000 0.963 105 D HN 0.315 nan 8.370 nan 0.000 0.450 106 K N 0.433 120.651 120.400 -0.303 0.000 2.063 106 K HA -0.093 4.225 4.320 -0.002 0.000 0.208 106 K C 2.249 178.564 176.600 -0.475 0.000 1.048 106 K CA 0.647 56.681 56.287 -0.422 0.000 0.928 106 K CB -0.251 31.834 32.500 -0.691 0.000 0.713 106 K HN -0.005 nan 8.250 nan 0.000 0.442 107 V N 2.342 121.903 119.914 -0.589 0.000 2.295 107 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 107 V C 1.701 177.650 176.094 -0.241 0.000 1.049 107 V CA 1.741 63.800 62.300 -0.401 0.000 1.024 107 V CB -0.472 31.157 31.823 -0.323 0.000 0.648 107 V HN 0.347 nan 8.190 nan 0.000 0.447 108 N N -0.613 117.963 118.700 -0.206 0.000 2.520 108 N HA -0.094 4.644 4.740 -0.002 0.000 0.185 108 N C 1.741 177.183 175.510 -0.114 0.000 1.068 108 N CA 1.257 54.221 53.050 -0.143 0.000 0.911 108 N CB -0.076 38.344 38.487 -0.113 0.000 0.961 108 N HN 0.403 nan 8.380 nan 0.000 0.446 109 T N -0.519 113.958 114.554 -0.128 0.000 3.035 109 T HA 0.076 4.425 4.350 -0.002 0.000 0.259 109 T C 0.628 175.272 174.700 -0.092 0.000 1.078 109 T CA 0.471 62.512 62.100 -0.098 0.000 1.132 109 T CB 0.084 68.893 68.868 -0.099 0.000 0.900 109 T HN 0.223 nan 8.240 nan 0.000 0.480 110 N N 0.597 119.227 118.700 -0.117 0.000 2.723 110 N HA 0.210 4.948 4.740 -0.002 0.000 0.290 110 N C -2.372 173.087 175.510 -0.085 0.000 1.882 110 N CA -1.424 51.571 53.050 -0.093 0.000 0.851 110 N CB 1.323 39.745 38.487 -0.107 0.000 1.234 110 N HN 0.063 nan 8.380 nan 0.000 0.491 111 P HA -0.056 nan 4.420 nan 0.000 0.226 111 P C 0.400 177.681 177.300 -0.032 0.000 1.153 111 P CA 0.997 64.060 63.100 -0.061 0.000 0.777 111 P CB 0.348 32.012 31.700 -0.060 0.000 0.794 112 E N -0.193 119.991 120.200 -0.027 0.000 2.204 112 E HA -0.101 4.248 4.350 -0.002 0.000 0.194 112 E C 1.530 178.127 176.600 -0.005 0.000 0.989 112 E CA 1.865 58.257 56.400 -0.014 0.000 0.824 112 E CB -1.286 28.407 29.700 -0.013 0.000 0.756 112 E HN 0.386 nan 8.360 nan 0.000 0.477 113 T N -2.461 112.090 114.554 -0.005 0.000 2.955 113 T HA 0.267 4.616 4.350 -0.002 0.000 0.251 113 T C 1.484 176.201 174.700 0.029 0.000 1.002 113 T CA -0.226 61.881 62.100 0.012 0.000 0.970 113 T CB 0.048 68.923 68.868 0.012 0.000 1.091 113 T HN 0.019 nan 8.240 nan 0.000 0.495 114 L N 0.230 121.459 121.223 0.010 0.000 2.664 114 L HA 0.499 4.837 4.340 -0.002 0.000 0.233 114 L C 0.215 177.120 176.870 0.057 0.000 1.113 114 L CA -0.276 54.588 54.840 0.040 0.000 0.896 114 L CB 0.312 42.335 42.059 -0.060 0.000 1.163 114 L HN 0.188 nan 8.230 nan 0.000 0.497 115 L N 2.099 123.338 121.223 0.028 0.000 2.319 115 L HA 0.415 4.753 4.340 -0.002 0.000 0.280 115 L C -2.173 174.779 176.870 0.137 0.000 1.099 115 L CA -1.444 53.429 54.840 0.056 0.000 0.828 115 L CB 0.332 42.388 42.059 -0.005 0.000 1.150 115 L HN -0.215 nan 8.230 nan 0.000 0.442 116 P HA 0.012 nan 4.420 nan 0.000 0.262 116 P C 0.153 177.509 177.300 0.094 0.000 1.182 116 P CA 0.068 63.285 63.100 0.194 0.000 0.761 116 P CB 0.540 32.409 31.700 0.281 0.000 0.795 117 K N 3.170 123.565 120.400 -0.008 0.000 2.089 117 K HA -0.317 4.002 4.320 -0.002 0.000 0.210 117 K C 1.473 177.977 176.600 -0.160 0.000 1.048 117 K CA 1.879 58.128 56.287 -0.064 0.000 0.926 117 K CB -0.090 32.364 32.500 -0.078 0.000 0.714 117 K HN 0.342 nan 8.250 nan 0.000 0.448 118 Q N -0.355 119.225 119.800 -0.367 0.000 2.181 118 Q HA -0.131 4.207 4.340 -0.002 0.000 0.205 118 Q C 1.776 177.473 176.000 -0.504 0.000 0.980 118 Q CA 1.805 57.219 55.803 -0.648 0.000 0.862 118 Q CB -0.255 27.584 28.738 -1.498 0.000 0.905 118 Q HN 0.314 nan 8.270 nan 0.000 0.429 119 F N 0.577 120.352 119.950 -0.291 0.000 2.134 119 F HA -0.189 4.337 4.527 -0.002 0.000 0.299 119 F C 1.886 177.598 175.800 -0.145 0.000 1.097 119 F CA 1.053 58.914 58.000 -0.232 0.000 1.264 119 F CB -0.370 38.505 39.000 -0.208 0.000 1.001 119 F HN 0.136 nan 8.300 nan 0.000 0.479 120 N N -0.291 118.447 118.700 0.063 0.000 2.080 120 N HA -0.130 4.609 4.740 -0.002 0.000 0.189 120 N C 1.911 177.410 175.510 -0.018 0.000 1.036 120 N CA 1.977 55.041 53.050 0.023 0.000 0.846 120 N CB -1.024 37.461 38.487 -0.003 0.000 1.015 120 N HN 0.145 nan 8.380 nan 0.000 0.423 121 T N 0.358 114.846 114.554 -0.109 0.000 2.665 121 T HA -0.125 4.223 4.350 -0.002 0.000 0.268 121 T C 1.386 175.927 174.700 -0.264 0.000 1.035 121 T CA 1.208 63.161 62.100 -0.245 0.000 1.151 121 T CB -0.402 68.208 68.868 -0.430 0.000 0.862 121 T HN 0.182 nan 8.240 nan 0.000 0.438 122 F N 0.771 120.729 119.950 0.013 0.000 2.797 122 F HA 0.375 4.901 4.527 -0.002 0.000 0.302 122 F C 1.730 177.712 175.800 0.303 0.000 1.130 122 F CA -0.078 58.038 58.000 0.193 0.000 1.387 122 F CB -0.277 38.956 39.000 0.388 0.000 1.107 122 F HN 0.296 nan 8.300 nan 0.000 0.577 123 G N 1.326 110.316 108.800 0.317 0.000 2.289 123 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.280 123 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.280 123 G C -0.310 174.841 174.900 0.418 0.000 1.089 123 G CA 0.327 45.599 45.100 0.287 0.000 0.939 123 G HN 0.489 nan 8.290 nan 0.000 0.499 124 F N -2.300 117.817 119.950 0.278 0.000 2.773 124 F HA 0.835 5.361 4.527 -0.002 0.000 0.314 124 F C -0.341 175.631 175.800 0.287 0.000 1.160 124 F CA -0.829 57.317 58.000 0.243 0.000 0.920 124 F CB 0.738 39.873 39.000 0.226 0.000 1.323 124 F HN 0.632 nan 8.300 nan 0.000 0.457 125 T N -0.844 113.801 114.554 0.152 0.000 2.916 125 T HA 0.757 5.106 4.350 -0.002 0.000 0.292 125 T C -3.161 171.430 174.700 -0.183 0.000 1.055 125 T CA -2.210 59.751 62.100 -0.231 0.000 1.009 125 T CB 1.974 70.755 68.868 -0.145 0.000 1.118 125 T HN 0.631 nan 8.240 nan 0.000 0.497 126 P HA 0.326 nan 4.420 nan 0.000 0.268 126 P C -0.646 176.669 177.300 0.025 0.000 1.205 126 P CA -0.340 62.662 63.100 -0.164 0.000 0.771 126 P CB 0.695 32.237 31.700 -0.263 0.000 0.858 127 K N 1.735 122.217 120.400 0.136 0.000 2.288 127 K HA 0.491 4.809 4.320 -0.002 0.000 0.234 127 K C 0.429 177.147 176.600 0.196 0.000 1.037 127 K CA -0.871 55.481 56.287 0.109 0.000 0.914 127 K CB 1.248 33.786 32.500 0.063 0.000 1.197 127 K HN 0.285 nan 8.250 nan 0.000 0.471 128 R N 0.087 120.690 120.500 0.171 0.000 2.500 128 R HA 0.236 4.574 4.340 -0.002 0.000 0.275 128 R C -0.906 175.565 176.300 0.286 0.000 1.051 128 R CA -0.383 55.876 56.100 0.264 0.000 1.088 128 R CB 0.551 30.949 30.300 0.164 0.000 1.063 128 R HN 0.396 nan 8.270 nan 0.000 0.511 129 W N 1.167 122.511 121.300 0.073 0.000 2.509 129 W HA 0.275 4.934 4.660 -0.002 0.000 0.351 129 W C 0.148 176.725 176.519 0.096 0.000 1.107 129 W CA -0.453 56.944 57.345 0.087 0.000 1.264 129 W CB 0.962 30.477 29.460 0.092 0.000 1.312 129 W HN 0.565 nan 8.180 nan 0.000 0.608 130 E N 0.738 121.101 120.200 0.271 0.000 2.393 130 E HA 0.497 4.845 4.350 -0.002 0.000 0.265 130 E C -2.287 174.459 176.600 0.243 0.000 0.941 130 E CA -1.900 54.638 56.400 0.229 0.000 0.801 130 E CB 1.575 31.375 29.700 0.168 0.000 1.313 130 E HN -0.061 nan 8.360 nan 0.000 0.435 131 P HA -0.212 nan 4.420 nan 0.000 0.217 131 P C 0.884 178.284 177.300 0.165 0.000 1.151 131 P CA 1.215 64.412 63.100 0.161 0.000 0.849 131 P CB -0.039 31.743 31.700 0.136 0.000 0.787 132 F N 0.899 120.877 119.950 0.047 0.000 2.134 132 F HA -0.198 4.327 4.527 -0.003 0.000 0.299 132 F C 1.691 177.501 175.800 0.018 0.000 1.097 132 F CA 1.679 59.696 58.000 0.029 0.000 1.264 132 F CB -0.686 38.323 39.000 0.015 0.000 1.001 132 F HN -0.154 nan 8.300 nan 0.000 0.479 133 D N 0.201 120.631 120.400 0.050 0.000 2.144 133 D HA -0.153 4.486 4.640 -0.002 0.000 0.199 133 D C 2.510 178.808 176.300 -0.003 0.000 0.984 133 D CA 1.673 55.599 54.000 -0.124 0.000 0.834 133 D CB -0.438 40.235 40.800 -0.212 0.000 0.955 133 D HN 0.305 nan 8.370 nan 0.000 0.465 134 V N 1.541 121.527 119.914 0.120 0.000 2.379 134 V HA -0.158 3.960 4.120 -0.002 0.000 0.245 134 V C 2.623 178.659 176.094 -0.095 0.000 1.044 134 V CA 1.551 63.862 62.300 0.018 0.000 1.036 134 V CB -0.783 30.952 31.823 -0.147 0.000 0.664 134 V HN 0.147 nan 8.190 nan 0.000 0.453 135 A N -0.301 122.455 122.820 -0.106 0.000 1.908 135 A HA -0.227 4.091 4.320 -0.002 0.000 0.218 135 A C 2.190 179.710 177.584 -0.106 0.000 1.181 135 A CA 2.020 54.000 52.037 -0.094 0.000 0.627 135 A CB -0.508 18.447 19.000 -0.075 0.000 0.818 135 A HN 0.391 nan 8.150 nan 0.000 0.445 136 M N -0.251 119.185 119.600 -0.274 0.000 2.374 136 M HA -0.033 4.446 4.480 -0.002 0.000 0.264 136 M C 1.851 178.038 176.300 -0.188 0.000 1.067 136 M CA 0.704 55.806 55.300 -0.330 0.000 1.103 136 M CB -1.051 31.174 32.600 -0.625 0.000 1.402 136 M HN 0.329 nan 8.290 nan 0.000 0.444 137 I N -0.800 119.722 120.570 -0.080 0.000 2.142 137 I HA -0.304 3.865 4.170 -0.002 0.000 0.240 137 I C 2.396 178.527 176.117 0.024 0.000 1.078 137 I CA 1.560 62.859 61.300 -0.002 0.000 1.343 137 I CB -1.458 36.589 38.000 0.078 0.000 1.046 137 I HN 0.190 nan 8.210 nan 0.000 0.405 138 F N 1.551 121.446 119.950 -0.091 0.000 2.146 138 F HA -0.148 4.378 4.527 -0.002 0.000 0.298 138 F C 2.384 178.147 175.800 -0.063 0.000 1.096 138 F CA 1.336 59.299 58.000 -0.061 0.000 1.275 138 F CB -0.221 38.738 39.000 -0.068 0.000 1.008 138 F HN -0.195 nan 8.300 nan 0.000 0.480 139 V N 0.337 120.224 119.914 -0.045 0.000 2.358 139 V HA -0.184 3.934 4.120 -0.002 0.000 0.246 139 V C 2.731 178.678 176.094 -0.245 0.000 1.047 139 V CA 1.847 64.054 62.300 -0.155 0.000 1.035 139 V CB -1.676 30.105 31.823 -0.070 0.000 0.658 139 V HN 0.520 nan 8.190 nan 0.000 0.452 140 G N 0.121 108.766 108.800 -0.258 0.000 2.471 140 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.219 140 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.219 140 G C 1.281 176.035 174.900 -0.244 0.000 1.125 140 G CA 1.400 46.330 45.100 -0.283 0.000 0.775 140 G HN 0.616 nan 8.290 nan 0.000 0.548 141 T N -4.065 110.360 114.554 -0.215 0.000 3.331 141 T HA 0.530 4.879 4.350 -0.002 0.000 0.282 141 T C 0.739 175.375 174.700 -0.107 0.000 1.010 141 T CA -0.098 61.905 62.100 -0.162 0.000 0.928 141 T CB 0.611 69.470 68.868 -0.015 0.000 1.154 141 T HN 0.066 nan 8.240 nan 0.000 0.516 142 M N -0.114 119.353 119.600 -0.223 0.000 1.630 142 M HA 0.584 5.062 4.480 -0.002 0.000 0.257 142 M C 1.403 177.592 176.300 -0.186 0.000 0.943 142 M CA 0.935 56.158 55.300 -0.129 0.000 0.983 142 M CB -0.362 31.906 32.600 -0.553 0.000 1.922 142 M HN 0.138 nan 8.290 nan 0.000 0.709 143 A N 0.535 123.176 122.820 -0.299 0.000 1.881 143 A HA 0.233 4.551 4.320 -0.002 0.000 0.210 143 A C 1.649 179.154 177.584 -0.132 0.000 1.239 143 A CA 1.336 53.274 52.037 -0.165 0.000 0.629 143 A CB -0.612 18.320 19.000 -0.114 0.000 0.906 143 A HN 0.529 nan 8.150 nan 0.000 0.460 144 N N 0.055 118.652 118.700 -0.172 0.000 2.381 144 N HA -0.078 4.661 4.740 -0.002 0.000 0.182 144 N C 1.222 176.611 175.510 -0.201 0.000 1.025 144 N CA 1.293 54.246 53.050 -0.161 0.000 0.888 144 N CB -0.058 38.312 38.487 -0.195 0.000 0.965 144 N HN 0.675 nan 8.380 nan 0.000 0.438 145 R N -2.185 118.137 120.500 -0.296 0.000 2.519 145 R HA 0.196 4.535 4.340 -0.002 0.000 0.375 145 R C 0.077 176.087 176.300 -0.484 0.000 0.926 145 R CA -0.107 55.772 56.100 -0.369 0.000 1.166 145 R CB -0.426 29.591 30.300 -0.472 0.000 1.626 145 R HN -0.016 nan 8.270 nan 0.000 0.529 146 F N 0.934 120.825 119.950 -0.099 0.000 2.695 146 F HA 0.326 4.851 4.527 -0.003 0.000 0.303 146 F C 1.434 177.191 175.800 -0.072 0.000 1.091 146 F CA 0.048 57.999 58.000 -0.081 0.000 1.300 146 F CB 1.134 40.081 39.000 -0.089 0.000 1.071 146 F HN -0.046 nan 8.300 nan 0.000 0.578 147 S N -0.951 114.771 115.700 0.036 0.000 2.941 147 S HA 0.112 4.580 4.470 -0.002 0.000 0.251 147 S C -0.151 174.443 174.600 -0.010 0.000 1.029 147 S CA -0.206 58.007 58.200 0.021 0.000 1.062 147 S CB -0.254 62.956 63.200 0.016 0.000 0.977 147 S HN 0.138 nan 8.310 nan 0.000 0.552 148 D N 1.259 121.639 120.400 -0.033 0.000 2.980 148 D HA 0.360 4.999 4.640 -0.002 0.000 0.333 148 D C -0.732 175.547 176.300 -0.035 0.000 1.356 148 D CA 0.007 53.984 54.000 -0.038 0.000 0.847 148 D CB 0.495 41.257 40.800 -0.063 0.000 1.122 148 D HN 0.087 nan 8.370 nan 0.000 0.475 149 S N 0.120 115.806 115.700 -0.023 0.000 2.452 149 S HA 0.584 5.053 4.470 -0.002 0.000 0.284 149 S C -0.184 174.402 174.600 -0.023 0.000 1.171 149 S CA -0.370 57.816 58.200 -0.023 0.000 1.064 149 S CB 1.520 64.711 63.200 -0.015 0.000 0.967 149 S HN 0.303 nan 8.310 nan 0.000 0.484 150 T N 0.763 115.304 114.554 -0.022 0.000 2.853 150 T HA 0.541 4.890 4.350 -0.002 0.000 0.311 150 T C -0.537 174.153 174.700 -0.016 0.000 1.307 150 T CA -0.539 61.550 62.100 -0.018 0.000 1.019 150 T CB 1.205 70.065 68.868 -0.014 0.000 1.264 150 T HN 0.484 nan 8.240 nan 0.000 0.497 151 S N 1.315 117.010 115.700 -0.009 0.000 3.073 151 S HA 0.290 4.759 4.470 -0.002 0.000 0.252 151 S C 0.789 175.396 174.600 0.012 0.000 0.953 151 S CA -0.457 57.742 58.200 -0.003 0.000 1.105 151 S CB 0.034 63.230 63.200 -0.007 0.000 1.070 151 S HN 0.749 nan 8.310 nan 0.000 0.574 152 E N 1.497 121.702 120.200 0.010 0.000 2.118 152 E HA -0.077 4.271 4.350 -0.002 0.000 0.195 152 E C 1.326 177.932 176.600 0.011 0.000 0.992 152 E CA 1.604 58.014 56.400 0.017 0.000 0.804 152 E CB -0.290 29.415 29.700 0.010 0.000 0.741 152 E HN 0.641 nan 8.360 nan 0.000 0.458 153 I N 1.272 121.844 120.570 0.003 0.000 2.202 153 I HA -0.243 3.925 4.170 -0.002 0.000 0.242 153 I C 1.871 177.989 176.117 0.002 0.000 1.091 153 I CA 0.965 62.264 61.300 -0.003 0.000 1.368 153 I CB -0.127 37.870 38.000 -0.006 0.000 1.058 153 I HN 0.018 nan 8.210 nan 0.000 0.410 154 D N 0.734 121.141 120.400 0.011 0.000 2.144 154 D HA -0.136 4.502 4.640 -0.002 0.000 0.200 154 D C 1.808 178.135 176.300 0.045 0.000 0.978 154 D CA 1.174 55.185 54.000 0.019 0.000 0.833 154 D CB -0.489 40.321 40.800 0.016 0.000 0.961 154 D HN 0.464 nan 8.370 nan 0.000 0.470 155 N N 0.455 119.196 118.700 0.069 0.000 2.149 155 N HA -0.163 4.576 4.740 -0.002 0.000 0.188 155 N C 1.882 177.414 175.510 0.038 0.000 1.019 155 N CA 0.414 53.556 53.050 0.153 0.000 0.857 155 N CB -0.056 38.566 38.487 0.224 0.000 0.997 155 N HN 0.050 nan 8.380 nan 0.000 0.426 156 L N 1.074 122.280 121.223 -0.029 0.000 2.109 156 L HA 0.031 4.370 4.340 -0.002 0.000 0.207 156 L C 2.196 179.029 176.870 -0.062 0.000 1.086 156 L CA 1.126 55.912 54.840 -0.091 0.000 0.760 156 L CB -0.451 41.568 42.059 -0.067 0.000 0.910 156 L HN 0.062 nan 8.230 nan 0.000 0.437 157 A N -0.462 122.346 122.820 -0.020 0.000 1.933 157 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 157 A C 2.216 179.806 177.584 0.010 0.000 1.175 157 A CA 1.832 53.865 52.037 -0.007 0.000 0.628 157 A CB -0.959 18.043 19.000 0.003 0.000 0.814 157 A HN 0.520 nan 8.150 nan 0.000 0.444 158 L N -0.715 120.535 121.223 0.044 0.000 2.027 158 L HA -0.084 4.255 4.340 -0.002 0.000 0.206 158 L C 2.212 179.128 176.870 0.078 0.000 1.074 158 L CA 2.107 57.003 54.840 0.094 0.000 0.745 158 L CB -0.571 41.590 42.059 0.171 0.000 0.898 158 L HN 0.310 nan 8.230 nan 0.000 0.433 159 L N -0.626 120.576 121.223 -0.035 0.000 2.042 159 L HA -0.182 4.157 4.340 -0.002 0.000 0.210 159 L C 2.294 179.118 176.870 -0.075 0.000 1.076 159 L CA 2.534 57.264 54.840 -0.183 0.000 0.749 159 L CB -1.088 40.626 42.059 -0.576 0.000 0.893 159 L HN 0.381 nan 8.230 nan 0.000 0.432 160 T N -0.191 114.325 114.554 -0.063 0.000 2.777 160 T HA -0.119 4.230 4.350 -0.002 0.000 0.266 160 T C 1.891 176.590 174.700 -0.002 0.000 1.040 160 T CA 1.299 63.379 62.100 -0.034 0.000 1.141 160 T CB -0.522 68.325 68.868 -0.034 0.000 0.868 160 T HN 0.530 nan 8.240 nan 0.000 0.444 161 A N 1.109 123.936 122.820 0.012 0.000 1.972 161 A HA 0.061 4.380 4.320 -0.002 0.000 0.219 161 A C 2.215 179.830 177.584 0.051 0.000 1.169 161 A CA 1.048 53.099 52.037 0.024 0.000 0.635 161 A CB -0.721 18.297 19.000 0.029 0.000 0.810 161 A HN 0.495 nan 8.150 nan 0.000 0.446 162 L N -1.447 119.838 121.223 0.102 0.000 2.313 162 L HA -0.064 4.275 4.340 -0.002 0.000 0.214 162 L C 2.430 179.414 176.870 0.191 0.000 1.119 162 L CA 1.051 56.014 54.840 0.204 0.000 0.809 162 L CB -0.311 41.904 42.059 0.259 0.000 0.933 162 L HN 0.331 nan 8.230 nan 0.000 0.449 163 K N 0.045 120.501 120.400 0.094 0.000 2.103 163 K HA -0.124 4.195 4.320 -0.002 0.000 0.204 163 K C 1.598 178.223 176.600 0.043 0.000 1.052 163 K CA 1.212 57.540 56.287 0.068 0.000 0.945 163 K CB 0.093 32.606 32.500 0.022 0.000 0.722 163 K HN 0.161 nan 8.250 nan 0.000 0.443 164 D N 0.449 120.857 120.400 0.013 0.000 2.117 164 D HA -0.147 4.491 4.640 -0.002 0.000 0.198 164 D C 1.696 177.964 176.300 -0.054 0.000 0.982 164 D CA 1.150 55.141 54.000 -0.016 0.000 0.828 164 D CB 0.051 40.838 40.800 -0.022 0.000 0.967 164 D HN 0.096 nan 8.370 nan 0.000 0.464 165 K N -0.638 119.700 120.400 -0.104 0.000 2.001 165 K HA -0.119 4.200 4.320 -0.002 0.000 0.208 165 K C 0.989 177.384 176.600 -0.341 0.000 1.048 165 K CA 1.114 57.224 56.287 -0.295 0.000 0.932 165 K CB -0.020 32.192 32.500 -0.481 0.000 0.715 165 K HN 0.170 nan 8.250 nan 0.000 0.437 166 Y N -0.172 120.139 120.300 0.018 0.000 2.531 166 Y HA 0.315 4.864 4.550 -0.002 0.000 0.249 166 Y C 0.436 176.346 175.900 0.017 0.000 1.168 166 Y CA 0.111 58.223 58.100 0.020 0.000 1.226 166 Y CB 1.207 39.684 38.460 0.029 0.000 1.177 166 Y HN 0.323 nan 8.280 nan 0.000 0.527 167 G N -0.310 108.562 108.800 0.120 0.000 2.730 167 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.686 167 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.686 167 G C 0.537 175.487 174.900 0.084 0.000 1.343 167 G CA -0.522 44.626 45.100 0.080 0.000 0.826 167 G HN -0.001 nan 8.290 nan 0.000 0.582 168 V N 0.976 120.920 119.914 0.051 0.000 2.252 168 V HA -0.263 3.856 4.120 -0.002 0.000 0.249 168 V C 3.003 179.122 176.094 0.042 0.000 1.056 168 V CA 3.316 65.639 62.300 0.038 0.000 1.022 168 V CB -1.011 30.826 31.823 0.022 0.000 0.641 168 V HN 1.060 nan 8.190 nan 0.000 0.445 169 S N -0.645 115.080 115.700 0.042 0.000 2.406 169 S HA -0.207 4.262 4.470 -0.002 0.000 0.228 169 S C 1.911 176.538 174.600 0.044 0.000 1.020 169 S CA 1.322 59.545 58.200 0.038 0.000 0.965 169 S CB -0.280 62.939 63.200 0.032 0.000 0.798 169 S HN 0.606 nan 8.310 nan 0.000 0.488 170 Q N 1.794 121.629 119.800 0.059 0.000 2.163 170 Q HA 0.147 4.485 4.340 -0.002 0.000 0.198 170 Q C 2.092 178.118 176.000 0.044 0.000 0.954 170 Q CA 1.448 57.279 55.803 0.045 0.000 0.851 170 Q CB -0.929 27.858 28.738 0.082 0.000 0.928 170 Q HN 0.475 nan 8.270 nan 0.000 0.459 171 G N 0.495 109.366 108.800 0.118 0.000 2.422 171 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.218 171 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.218 171 G C 1.376 176.344 174.900 0.113 0.000 1.146 171 G CA 1.064 46.256 45.100 0.152 0.000 0.769 171 G HN 0.412 nan 8.290 nan 0.000 0.547 172 M N 1.344 120.993 119.600 0.082 0.000 2.200 172 M HA 0.292 4.771 4.480 -0.002 0.000 0.265 172 M C 2.569 178.953 176.300 0.139 0.000 1.066 172 M CA 1.553 56.913 55.300 0.099 0.000 1.127 172 M CB -0.251 32.383 32.600 0.057 0.000 1.379 172 M HN 0.188 nan 8.290 nan 0.000 0.420 173 A N -1.215 121.650 122.820 0.075 0.000 2.014 173 A HA 0.005 4.324 4.320 -0.002 0.000 0.218 173 A C 2.088 179.695 177.584 0.038 0.000 1.163 173 A CA 1.463 53.533 52.037 0.055 0.000 0.652 173 A CB -0.927 18.084 19.000 0.018 0.000 0.808 173 A HN 0.357 nan 8.150 nan 0.000 0.449 174 V N -1.340 118.574 119.914 -0.001 0.000 2.379 174 V HA -0.179 3.940 4.120 -0.002 0.000 0.245 174 V C 2.189 178.317 176.094 0.056 0.000 1.044 174 V CA 1.773 64.045 62.300 -0.046 0.000 1.036 174 V CB -0.920 30.779 31.823 -0.206 0.000 0.664 174 V HN 0.620 nan 8.190 nan 0.000 0.453 175 F N 2.144 122.089 119.950 -0.008 0.000 2.120 175 F HA -0.233 4.292 4.527 -0.002 0.000 0.300 175 F C 2.144 177.957 175.800 0.021 0.000 1.095 175 F CA 1.974 59.978 58.000 0.007 0.000 1.249 175 F CB -0.302 38.707 39.000 0.014 0.000 0.995 175 F HN 0.227 nan 8.300 nan 0.000 0.480 176 N N -0.001 118.770 118.700 0.119 0.000 2.459 176 N HA -0.131 4.607 4.740 -0.002 0.000 0.181 176 N C 1.736 177.295 175.510 0.081 0.000 1.046 176 N CA 0.745 53.837 53.050 0.070 0.000 0.904 176 N CB -0.388 38.184 38.487 0.142 0.000 0.964 176 N HN 0.558 nan 8.380 nan 0.000 0.444 177 Q N 0.091 119.919 119.800 0.047 0.000 2.163 177 Q HA 0.111 4.450 4.340 -0.002 0.000 0.198 177 Q C 1.622 177.682 176.000 0.100 0.000 0.954 177 Q CA 0.581 56.445 55.803 0.101 0.000 0.851 177 Q CB 0.238 28.998 28.738 0.037 0.000 0.928 177 Q HN 0.302 nan 8.270 nan 0.000 0.459 178 L N -0.144 121.024 121.223 -0.091 0.000 2.249 178 L HA 0.075 4.413 4.340 -0.002 0.000 0.207 178 L C 0.890 177.478 176.870 -0.470 0.000 1.090 178 L CA 0.567 55.274 54.840 -0.221 0.000 0.802 178 L CB 0.369 42.313 42.059 -0.193 0.000 0.947 178 L HN -0.080 nan 8.230 nan 0.000 0.453 179 K N 0.641 120.690 120.400 -0.586 0.000 3.029 179 K HA 0.137 4.456 4.320 -0.002 0.000 0.169 179 K C -1.034 175.285 176.600 -0.469 0.000 1.090 179 K CA -0.706 55.156 56.287 -0.708 0.000 0.883 179 K CB -0.191 31.778 32.500 -0.886 0.000 1.080 179 K HN 0.052 nan 8.250 nan 0.000 0.613 180 W N 2.000 123.178 121.300 -0.202 0.000 2.112 180 W HA 0.188 4.846 4.660 -0.002 0.000 0.349 180 W C 0.911 177.375 176.519 -0.091 0.000 1.289 180 W CA -0.972 56.301 57.345 -0.120 0.000 1.256 180 W CB 0.083 29.496 29.460 -0.079 0.000 1.148 180 W HN 0.196 nan 8.180 nan 0.000 0.590 181 L N 2.679 124.041 121.223 0.232 0.000 2.049 181 L HA 0.126 4.465 4.340 -0.002 0.000 0.203 181 L C 0.630 177.619 176.870 0.197 0.000 1.074 181 L CA 1.494 56.418 54.840 0.141 0.000 0.749 181 L CB -0.765 41.366 42.059 0.121 0.000 0.907 181 L HN 0.453 nan 8.230 nan 0.000 0.439 182 V N -2.331 117.720 119.914 0.228 0.000 3.078 182 V HA 0.590 4.709 4.120 -0.002 0.000 0.311 182 V C -0.886 175.204 176.094 -0.006 0.000 1.138 182 V CA -1.009 61.389 62.300 0.164 0.000 1.007 182 V CB 1.626 33.511 31.823 0.104 0.000 1.045 182 V HN 0.314 nan 8.190 nan 0.000 0.432 183 N N 2.625 121.245 118.700 -0.132 0.000 2.519 183 N HA 0.511 5.250 4.740 -0.002 0.000 0.286 183 N C -2.029 173.365 175.510 -0.192 0.000 1.079 183 N CA -1.710 51.095 53.050 -0.407 0.000 0.878 183 N CB 2.571 40.567 38.487 -0.818 0.000 1.375 183 N HN 0.529 nan 8.380 nan 0.000 0.514 184 P HA -0.033 nan 4.420 nan 0.000 0.225 184 P C 0.740 177.990 177.300 -0.083 0.000 1.148 184 P CA 0.824 63.874 63.100 -0.083 0.000 0.779 184 P CB 0.172 31.831 31.700 -0.068 0.000 0.780 185 S N -1.510 114.115 115.700 -0.125 0.000 2.631 185 S HA 0.369 4.837 4.470 -0.002 0.000 0.217 185 S C 1.044 175.605 174.600 -0.064 0.000 0.958 185 S CA -0.365 57.781 58.200 -0.090 0.000 0.920 185 S CB -0.663 62.474 63.200 -0.105 0.000 0.776 185 S HN 0.181 nan 8.310 nan 0.000 0.517 186 A N 3.160 125.948 122.820 -0.054 0.000 2.520 186 A HA 0.482 4.801 4.320 -0.002 0.000 0.245 186 A C -2.229 175.353 177.584 -0.003 0.000 1.072 186 A CA -1.143 50.888 52.037 -0.010 0.000 0.761 186 A CB -0.596 18.417 19.000 0.022 0.000 1.004 186 A HN 0.305 nan 8.150 nan 0.000 0.499 187 P HA 0.200 nan 4.420 nan 0.000 0.263 187 P C 0.007 177.310 177.300 0.006 0.000 1.195 187 P CA 0.373 63.475 63.100 0.003 0.000 0.762 187 P CB 0.543 32.246 31.700 0.005 0.000 0.799 188 T N -1.139 113.417 114.554 0.004 0.000 2.888 188 T HA 0.308 4.657 4.350 -0.002 0.000 0.284 188 T C 1.094 175.797 174.700 0.005 0.000 1.017 188 T CA -0.564 61.539 62.100 0.005 0.000 1.022 188 T CB 1.123 69.996 68.868 0.008 0.000 1.013 188 T HN 0.133 nan 8.240 nan 0.000 0.465 189 T N 1.609 116.165 114.554 0.004 0.000 2.867 189 T HA 0.132 4.481 4.350 -0.002 0.000 0.268 189 T C 0.782 175.487 174.700 0.008 0.000 1.057 189 T CA 0.862 62.965 62.100 0.004 0.000 1.136 189 T CB -0.361 68.508 68.868 0.002 0.000 0.874 189 T HN 0.566 nan 8.240 nan 0.000 0.466 190 I N 1.708 122.285 120.570 0.012 0.000 2.315 190 I HA 0.425 4.593 4.170 -0.002 0.000 0.291 190 I C 0.436 176.563 176.117 0.017 0.000 1.006 190 I CA -1.093 60.217 61.300 0.017 0.000 1.265 190 I CB 1.160 39.175 38.000 0.026 0.000 1.387 190 I HN 0.071 nan 8.210 nan 0.000 0.475 191 A N 5.429 128.258 122.820 0.015 0.000 2.483 191 A HA 0.168 4.487 4.320 -0.002 0.000 0.238 191 A C 1.364 178.958 177.584 0.017 0.000 1.070 191 A CA -0.133 51.912 52.037 0.013 0.000 0.770 191 A CB 0.491 19.497 19.000 0.010 0.000 1.008 191 A HN 0.812 nan 8.150 nan 0.000 0.497 192 V N 0.148 120.071 119.914 0.015 0.000 2.490 192 V HA -0.260 3.858 4.120 -0.002 0.000 0.250 192 V C 1.760 177.864 176.094 0.016 0.000 1.061 192 V CA 2.291 64.602 62.300 0.018 0.000 1.064 192 V CB -1.383 30.449 31.823 0.014 0.000 0.670 192 V HN 0.846 nan 8.190 nan 0.000 0.461 193 Q N 0.862 120.669 119.800 0.012 0.000 2.364 193 Q HA -0.098 4.241 4.340 -0.002 0.000 0.209 193 Q C 2.109 178.118 176.000 0.014 0.000 0.977 193 Q CA 1.850 57.660 55.803 0.011 0.000 0.885 193 Q CB -0.373 28.370 28.738 0.009 0.000 0.941 193 Q HN 0.772 nan 8.270 nan 0.000 0.464 194 E N -0.056 120.154 120.200 0.018 0.000 2.099 194 E HA 0.106 4.455 4.350 -0.002 0.000 0.191 194 E C 0.554 177.169 176.600 0.025 0.000 0.962 194 E CA 1.055 57.467 56.400 0.020 0.000 0.826 194 E CB 0.407 30.119 29.700 0.021 0.000 0.788 194 E HN 0.304 nan 8.360 nan 0.000 0.461 195 S N 0.657 116.376 115.700 0.032 0.000 2.611 195 S HA 0.361 4.829 4.470 -0.002 0.000 0.270 195 S C -1.220 173.414 174.600 0.057 0.000 1.131 195 S CA -1.124 57.101 58.200 0.041 0.000 0.826 195 S CB 1.534 64.763 63.200 0.048 0.000 1.095 195 S HN 0.206 nan 8.310 nan 0.000 0.461 196 N N -0.022 118.720 118.700 0.070 0.000 2.509 196 N HA 0.399 5.137 4.740 -0.002 0.000 0.280 196 N C -1.812 173.793 175.510 0.158 0.000 1.306 196 N CA -0.619 52.492 53.050 0.102 0.000 0.782 196 N CB 0.958 39.494 38.487 0.082 0.000 1.493 196 N HN 0.682 nan 8.380 nan 0.000 0.498 197 Y N 1.454 121.780 120.300 0.044 0.000 2.335 197 Y HA 0.317 4.866 4.550 -0.002 0.000 0.331 197 Y C -1.219 174.712 175.900 0.051 0.000 1.094 197 Y CA -1.474 56.661 58.100 0.060 0.000 1.253 197 Y CB 0.861 39.377 38.460 0.094 0.000 1.203 197 Y HN 0.479 nan 8.280 nan 0.000 0.508 198 P HA 0.007 nan 4.420 nan 0.000 0.227 198 P C -0.284 176.833 177.300 -0.306 0.000 1.161 198 P CA 0.765 63.711 63.100 -0.258 0.000 0.788 198 P CB 0.573 32.123 31.700 -0.250 0.000 0.822 199 L N -0.076 120.841 121.223 -0.511 0.000 2.418 199 L HA 0.321 4.659 4.340 -0.002 0.000 0.265 199 L C 0.602 177.337 176.870 -0.226 0.000 1.143 199 L CA -0.503 54.096 54.840 -0.401 0.000 0.809 199 L CB 0.394 42.144 42.059 -0.515 0.000 1.124 199 L HN -0.229 nan 8.230 nan 0.000 0.456 200 K N 1.302 121.481 120.400 -0.369 0.000 2.316 200 K HA 0.632 4.950 4.320 -0.002 0.000 0.251 200 K C -1.416 174.944 176.600 -0.400 0.000 0.934 200 K CA -0.266 55.914 56.287 -0.178 0.000 0.802 200 K CB 1.563 34.023 32.500 -0.067 0.000 1.171 200 K HN 0.158 nan 8.250 nan 0.000 0.426 201 F N 1.086 121.078 119.950 0.070 0.000 2.538 201 F HA 0.378 4.904 4.527 -0.002 0.000 0.325 201 F C 0.709 176.544 175.800 0.059 0.000 1.066 201 F CA -0.922 57.120 58.000 0.069 0.000 0.946 201 F CB 1.438 40.491 39.000 0.088 0.000 1.199 201 F HN 0.433 nan 8.300 nan 0.000 0.473 202 N N 2.005 120.836 118.700 0.218 0.000 2.492 202 N HA 0.010 4.749 4.740 -0.002 0.000 0.262 202 N C -0.624 174.987 175.510 0.167 0.000 1.202 202 N CA 0.142 53.281 53.050 0.149 0.000 0.926 202 N CB 0.734 39.289 38.487 0.113 0.000 1.078 202 N HN 0.828 nan 8.380 nan 0.000 0.454 203 Q N 1.927 121.810 119.800 0.137 0.000 2.215 203 Q HA 0.229 4.567 4.340 -0.002 0.000 0.337 203 Q C -0.684 175.390 176.000 0.124 0.000 0.887 203 Q CA -0.496 55.394 55.803 0.145 0.000 1.134 203 Q CB 0.649 29.480 28.738 0.154 0.000 1.303 203 Q HN 0.485 nan 8.270 nan 0.000 0.421 204 Q N 0.913 120.769 119.800 0.093 0.000 2.113 204 Q HA 0.146 4.484 4.340 -0.002 0.000 0.225 204 Q C -0.301 175.720 176.000 0.035 0.000 0.786 204 Q CA -0.032 55.810 55.803 0.064 0.000 0.989 204 Q CB 0.537 29.305 28.738 0.051 0.000 1.174 204 Q HN 0.736 nan 8.270 nan 0.000 0.470 205 N N 0.847 119.569 118.700 0.038 0.000 2.738 205 N HA -0.194 4.545 4.740 -0.002 0.000 0.249 205 N C -0.095 175.420 175.510 0.008 0.000 1.047 205 N CA 0.326 53.379 53.050 0.005 0.000 0.707 205 N CB -0.452 38.005 38.487 -0.050 0.000 0.937 205 N HN 0.008 nan 8.380 nan 0.000 0.545 206 S N -0.128 115.588 115.700 0.026 0.000 2.469 206 S HA -0.195 4.273 4.470 -0.002 0.000 0.238 206 S C 1.859 176.468 174.600 0.014 0.000 0.998 206 S CA 1.197 59.410 58.200 0.021 0.000 0.957 206 S CB -0.009 63.209 63.200 0.030 0.000 0.764 206 S HN 0.690 nan 8.310 nan 0.000 0.514 207 Q N 1.659 121.467 119.800 0.014 0.000 2.488 207 Q HA -0.046 4.293 4.340 -0.002 0.000 0.211 207 Q C 0.751 176.751 176.000 -0.001 0.000 0.967 207 Q CA 0.778 56.586 55.803 0.008 0.000 0.926 207 Q CB -0.787 27.958 28.738 0.012 0.000 0.992 207 Q HN 0.585 nan 8.270 nan 0.000 0.506 208 T N 0.000 114.550 114.554 -0.007 0.000 3.816 208 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 208 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 208 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 208 T HN 0.000 nan 8.240 nan 0.000 0.658