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 2v11_1_C DATA FIRST_RESID 4 DATA SEQUENCE GNTTSSVILT NYMDTQYYGE IGIGTPPQTF KVVFDTGSSN VWVPSSKcSR DATA SEQUENCE LYTAcVYHKL FDASDSSSYK HNGTELTLRY STGTVSGFLS QDIITVGGIT DATA SEQUENCE VTQMFGEVTE MPALPFMLAE FDGVVGMGFI EQAIGRVTPI FDNIISQGVL DATA SEQUENCE KEDVFSFYYN RDSEXXXSLG GQIVLGGSDP QHYEGNFHYI NLIKTGVWQI DATA SEQUENCE QMKGVSVGSS TLLcEDGcLA LVDTGASYIS GSTSSIEKLM EALGAKKRLF DATA SEQUENCE DYVVKcNEGP TLPDISFHLG GKEYTLTSAD YVFQESYSSK KLcTLAIHAM DATA SEQUENCE DIPPPTGPTW ALGATFIRKF YTEFDRRNNR IGFALAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.903 174.900 0.006 0.000 0.946 4 G CA 0.000 45.101 45.100 0.002 0.000 0.502 5 N N -0.285 118.417 118.700 0.004 0.000 2.425 5 N HA 0.651 5.391 4.740 0.000 0.000 0.289 5 N C -1.570 173.944 175.510 0.007 0.000 1.074 5 N CA 0.099 53.154 53.050 0.008 0.000 0.905 5 N CB 2.240 40.732 38.487 0.009 0.000 1.586 5 N HN 0.816 nan 8.380 nan 0.000 0.490 6 T N 0.608 115.169 114.554 0.012 0.000 3.157 6 T HA 0.219 4.570 4.350 0.000 0.000 0.379 6 T C -1.711 173.003 174.700 0.023 0.000 1.810 6 T CA -0.538 61.570 62.100 0.013 0.000 1.071 6 T CB 0.440 69.311 68.868 0.006 0.000 1.760 6 T HN 0.689 nan 8.240 nan 0.000 0.500 7 T N 0.039 114.608 114.554 0.025 0.000 2.900 7 T HA 0.900 5.250 4.350 0.000 0.000 0.295 7 T C -0.402 174.312 174.700 0.025 0.000 1.044 7 T CA -0.461 61.660 62.100 0.035 0.000 0.995 7 T CB 1.810 70.704 68.868 0.043 0.000 1.072 7 T HN 1.013 nan 8.240 nan 0.000 0.473 8 S N 0.746 116.461 115.700 0.025 0.000 2.627 8 S HA 0.905 5.375 4.470 0.000 0.000 0.283 8 S C -0.765 173.833 174.600 -0.003 0.000 1.127 8 S CA -0.824 57.382 58.200 0.010 0.000 0.863 8 S CB 1.668 64.871 63.200 0.006 0.000 1.121 8 S HN 1.514 nan 8.310 nan 0.000 0.479 9 S N -0.034 115.656 115.700 -0.015 0.000 2.541 9 S HA 0.703 5.173 4.470 0.000 0.000 0.280 9 S C -1.138 173.426 174.600 -0.060 0.000 1.112 9 S CA -0.808 57.368 58.200 -0.040 0.000 0.925 9 S CB 1.247 64.444 63.200 -0.005 0.000 1.067 9 S HN 0.837 nan 8.310 nan 0.000 0.479 10 V N 3.793 123.627 119.914 -0.134 0.000 2.350 10 V HA 0.339 4.459 4.120 0.000 0.000 0.276 10 V C -0.080 175.984 176.094 -0.051 0.000 1.028 10 V CA -0.854 61.378 62.300 -0.113 0.000 0.860 10 V CB 0.774 32.433 31.823 -0.273 0.000 0.990 10 V HN 0.804 nan 8.190 nan 0.000 0.453 11 I N 6.094 126.678 120.570 0.023 0.000 2.754 11 I HA 0.237 4.407 4.170 0.000 0.000 0.285 11 I C 0.122 176.285 176.117 0.076 0.000 1.166 11 I CA 0.386 61.723 61.300 0.063 0.000 1.417 11 I CB 0.587 38.628 38.000 0.069 0.000 1.382 11 I HN 0.429 nan 8.210 nan 0.000 0.588 12 L N 4.508 125.786 121.223 0.091 0.000 2.354 12 L HA 0.484 4.825 4.340 0.000 0.000 0.264 12 L C 0.136 176.995 176.870 -0.019 0.000 1.008 12 L CA -0.759 54.128 54.840 0.079 0.000 0.819 12 L CB 1.983 44.136 42.059 0.156 0.000 1.339 12 L HN 0.450 nan 8.230 nan 0.000 0.420 13 T N 0.917 115.342 114.554 -0.215 0.000 2.889 13 T HA 0.195 4.545 4.350 0.000 0.000 0.291 13 T C -0.187 174.239 174.700 -0.457 0.000 0.995 13 T CA -0.379 61.526 62.100 -0.325 0.000 1.092 13 T CB 0.807 69.412 68.868 -0.440 0.000 0.954 13 T HN 0.457 nan 8.240 nan 0.000 0.506 14 N N 1.950 120.445 118.700 -0.342 0.000 2.444 14 N HA 0.121 4.862 4.740 0.000 0.000 0.262 14 N C -1.659 173.644 175.510 -0.344 0.000 0.974 14 N CA -0.560 52.160 53.050 -0.550 0.000 0.933 14 N CB 0.528 38.750 38.487 -0.441 0.000 1.137 14 N HN 0.742 nan 8.380 nan 0.000 0.498 15 Y N 5.354 125.378 120.300 -0.461 0.000 2.434 15 Y HA 0.247 4.797 4.550 0.000 0.000 0.341 15 Y C 0.924 176.682 175.900 -0.236 0.000 0.965 15 Y CA -0.627 57.342 58.100 -0.219 0.000 1.205 15 Y CB 0.423 38.858 38.460 -0.041 0.000 1.121 15 Y HN 0.620 nan 8.280 nan 0.000 0.507 16 M N 5.217 124.528 119.600 -0.483 0.000 2.375 16 M HA -0.396 4.084 4.480 0.000 0.000 0.197 16 M C -0.155 175.981 176.300 -0.274 0.000 0.414 16 M CA 1.428 56.451 55.300 -0.462 0.000 0.442 16 M CB -1.231 30.914 32.600 -0.758 0.000 1.527 16 M HN 0.852 nan 8.290 nan 0.000 0.864 17 D N -2.742 117.510 120.400 -0.247 0.000 3.059 17 D HA -0.206 4.434 4.640 0.000 0.000 0.213 17 D C 1.127 177.433 176.300 0.009 0.000 1.144 17 D CA 2.021 55.987 54.000 -0.056 0.000 0.975 17 D CB -1.266 39.652 40.800 0.196 0.000 1.125 17 D HN 0.830 nan 8.370 nan 0.000 0.412 18 T N -4.891 109.586 114.554 -0.130 0.000 2.987 18 T HA 0.238 4.588 4.350 0.000 0.000 0.248 18 T C 0.703 175.386 174.700 -0.028 0.000 0.997 18 T CA -0.116 61.929 62.100 -0.092 0.000 1.013 18 T CB 0.649 69.442 68.868 -0.124 0.000 1.077 18 T HN 0.047 nan 8.240 nan 0.000 0.483 19 Q N 0.520 120.312 119.800 -0.014 0.000 2.333 19 Q HA 0.534 4.874 4.340 0.000 0.000 0.268 19 Q C -2.045 173.899 176.000 -0.093 0.000 1.007 19 Q CA -0.644 55.244 55.803 0.141 0.000 0.810 19 Q CB 1.534 30.496 28.738 0.373 0.000 1.264 19 Q HN 0.460 nan 8.270 nan 0.000 0.452 20 Y N 3.499 123.762 120.300 -0.062 0.000 2.402 20 Y HA 0.355 4.905 4.550 0.000 0.000 0.332 20 Y C -1.048 174.838 175.900 -0.023 0.000 0.960 20 Y CA -0.837 57.128 58.100 -0.225 0.000 1.228 20 Y CB 0.621 38.723 38.460 -0.597 0.000 1.120 20 Y HN 0.471 nan 8.280 nan 0.000 0.491 21 Y N 0.288 120.681 120.300 0.155 0.000 2.485 21 Y HA 0.977 5.527 4.550 0.000 0.000 0.345 21 Y C 0.067 176.081 175.900 0.190 0.000 0.998 21 Y CA -1.714 56.476 58.100 0.149 0.000 1.059 21 Y CB 1.213 39.758 38.460 0.142 0.000 1.234 21 Y HN 0.547 nan 8.280 nan 0.000 0.461 22 G N 0.873 109.934 108.800 0.435 0.000 2.990 22 G HA2 0.669 4.629 3.960 0.000 0.000 0.208 22 G HA3 0.669 4.629 3.960 0.000 0.000 0.208 22 G C -1.390 173.716 174.900 0.343 0.000 1.334 22 G CA -1.165 44.194 45.100 0.431 0.000 1.024 22 G HN 0.656 nan 8.290 nan 0.000 0.574 23 E N -0.500 119.880 120.200 0.301 0.000 2.278 23 E HA 0.386 4.736 4.350 0.000 0.000 0.272 23 E C -0.875 175.830 176.600 0.175 0.000 0.890 23 E CA -0.418 56.097 56.400 0.192 0.000 0.770 23 E CB 2.501 32.294 29.700 0.155 0.000 1.212 23 E HN 0.574 nan 8.360 nan 0.000 0.415 24 I N -1.479 119.162 120.570 0.117 0.000 2.750 24 I HA 0.852 5.022 4.170 0.000 0.000 0.308 24 I C 0.102 176.290 176.117 0.119 0.000 1.016 24 I CA -0.988 60.369 61.300 0.095 0.000 1.098 24 I CB 2.051 40.053 38.000 0.004 0.000 1.279 24 I HN 0.461 nan 8.210 nan 0.000 0.454 25 G N 4.603 113.460 108.800 0.095 0.000 2.609 25 G HA2 0.716 4.677 3.960 0.000 0.000 0.308 25 G HA3 0.716 4.677 3.960 0.000 0.000 0.308 25 G C -1.092 173.871 174.900 0.104 0.000 1.369 25 G CA -0.597 44.573 45.100 0.116 0.000 0.958 25 G HN 0.575 nan 8.290 nan 0.000 0.499 26 I N 1.548 122.230 120.570 0.187 0.000 2.493 26 I HA 0.763 4.933 4.170 0.000 0.000 0.298 26 I C 0.737 177.024 176.117 0.283 0.000 0.998 26 I CA -0.147 61.215 61.300 0.104 0.000 1.137 26 I CB 1.942 39.870 38.000 -0.121 0.000 1.310 26 I HN 0.976 nan 8.210 nan 0.000 0.445 27 G N 3.252 112.208 108.800 0.260 0.000 2.699 27 G HA2 -0.033 3.927 3.960 0.000 0.000 0.686 27 G HA3 -0.033 3.927 3.960 0.000 0.000 0.686 27 G C -0.472 174.543 174.900 0.192 0.000 1.301 27 G CA -0.439 44.854 45.100 0.322 0.000 0.816 27 G HN 0.888 nan 8.290 nan 0.000 0.595 28 T N 0.018 114.674 114.554 0.169 0.000 2.864 28 T HA 0.698 5.048 4.350 0.000 0.000 0.299 28 T C -2.208 172.546 174.700 0.090 0.000 1.011 28 T CA -1.357 60.809 62.100 0.110 0.000 0.975 28 T CB 2.253 71.180 68.868 0.098 0.000 0.962 28 T HN 0.528 nan 8.240 nan 0.000 0.448 29 P HA 0.202 nan 4.420 nan 0.000 0.270 29 P C -2.474 174.871 177.300 0.074 0.000 1.221 29 P CA -1.010 62.121 63.100 0.052 0.000 0.788 29 P CB -0.188 31.528 31.700 0.026 0.000 0.904 30 P HA 0.160 nan 4.420 nan 0.000 0.284 30 P C -1.033 176.294 177.300 0.045 0.000 1.253 30 P CA -0.211 62.940 63.100 0.085 0.000 0.800 30 P CB 0.919 32.660 31.700 0.069 0.000 0.961 31 Q N 0.918 120.768 119.800 0.083 0.000 2.347 31 Q HA 0.293 4.633 4.340 0.000 0.000 0.262 31 Q C -0.157 175.733 176.000 -0.183 0.000 0.980 31 Q CA -0.368 55.408 55.803 -0.045 0.000 0.867 31 Q CB 1.292 30.116 28.738 0.143 0.000 1.242 31 Q HN 0.346 nan 8.270 nan 0.000 0.453 32 T N 3.033 117.392 114.554 -0.324 0.000 2.851 32 T HA 0.408 4.758 4.350 0.000 0.000 0.298 32 T C -0.810 173.574 174.700 -0.526 0.000 0.977 32 T CA 0.297 62.246 62.100 -0.252 0.000 1.126 32 T CB 0.099 68.880 68.868 -0.145 0.000 0.916 32 T HN 0.249 nan 8.240 nan 0.000 0.529 33 F N 1.934 121.883 119.950 -0.002 0.000 2.576 33 F HA 0.464 4.991 4.527 0.000 0.000 0.313 33 F C 0.485 176.263 175.800 -0.036 0.000 1.078 33 F CA -1.222 56.763 58.000 -0.026 0.000 0.921 33 F CB 1.915 40.876 39.000 -0.064 0.000 1.232 33 F HN 0.216 nan 8.300 nan 0.000 0.459 34 K N 2.388 122.875 120.400 0.145 0.000 2.172 34 K HA 0.731 5.051 4.320 0.000 0.000 0.276 34 K C -1.052 175.561 176.600 0.021 0.000 1.013 34 K CA -0.723 55.605 56.287 0.068 0.000 0.913 34 K CB 1.856 34.297 32.500 -0.100 0.000 1.055 34 K HN 0.454 nan 8.250 nan 0.000 0.461 35 V N -0.902 118.984 119.914 -0.046 0.000 3.114 35 V HA 0.544 4.664 4.120 0.000 0.000 0.308 35 V C -0.837 175.061 176.094 -0.326 0.000 1.168 35 V CA -1.165 60.962 62.300 -0.289 0.000 1.015 35 V CB 1.636 33.121 31.823 -0.562 0.000 1.050 35 V HN 0.492 nan 8.190 nan 0.000 0.433 36 V N 2.665 122.256 119.914 -0.538 0.000 2.539 36 V HA 0.696 4.816 4.120 0.000 0.000 0.292 36 V C -1.028 174.842 176.094 -0.372 0.000 1.045 36 V CA -0.376 61.689 62.300 -0.392 0.000 0.945 36 V CB 1.340 32.741 31.823 -0.704 0.000 0.993 36 V HN 0.743 nan 8.190 nan 0.000 0.464 37 F N 5.172 125.111 119.950 -0.019 0.000 2.308 37 F HA 0.454 4.981 4.527 0.000 0.000 0.370 37 F C 0.052 175.857 175.800 0.008 0.000 1.100 37 F CA -0.510 57.488 58.000 -0.003 0.000 1.108 37 F CB 1.230 40.279 39.000 0.082 0.000 1.293 37 F HN 0.706 nan 8.300 nan 0.000 0.478 38 D N 1.163 121.564 120.400 0.001 0.000 2.344 38 D HA 0.199 4.840 4.640 0.000 0.000 0.239 38 D C 0.734 176.958 176.300 -0.127 0.000 1.064 38 D CA -0.566 53.379 54.000 -0.091 0.000 0.829 38 D CB 1.433 42.146 40.800 -0.146 0.000 1.129 38 D HN 0.455 nan 8.370 nan 0.000 0.506 39 T N 0.477 114.888 114.554 -0.238 0.000 3.160 39 T HA 0.147 4.497 4.350 0.000 0.000 0.257 39 T C 1.622 176.358 174.700 0.060 0.000 1.147 39 T CA 0.201 62.177 62.100 -0.207 0.000 1.064 39 T CB 0.147 68.617 68.868 -0.664 0.000 0.949 39 T HN 0.435 nan 8.240 nan 0.000 0.526 40 G N 0.940 109.775 108.800 0.057 0.000 2.545 40 G HA2 0.193 4.153 3.960 0.000 0.000 0.212 40 G HA3 0.193 4.153 3.960 0.000 0.000 0.212 40 G C 0.709 175.714 174.900 0.173 0.000 1.144 40 G CA 0.243 45.423 45.100 0.133 0.000 0.813 40 G HN 0.609 nan 8.290 nan 0.000 0.531 41 S N -1.025 114.771 115.700 0.160 0.000 2.758 41 S HA 0.602 5.072 4.470 0.000 0.000 0.292 41 S C 0.572 175.278 174.600 0.176 0.000 1.131 41 S CA 0.098 58.441 58.200 0.240 0.000 0.997 41 S CB 1.886 65.297 63.200 0.350 0.000 1.111 41 S HN -0.020 nan 8.310 nan 0.000 0.552 42 S N 0.861 116.666 115.700 0.176 0.000 2.993 42 S HA 0.331 4.802 4.470 0.000 0.000 0.257 42 S C -0.700 173.972 174.600 0.119 0.000 0.997 42 S CA -0.530 57.748 58.200 0.129 0.000 1.191 42 S CB -0.126 63.152 63.200 0.130 0.000 1.143 42 S HN 0.718 nan 8.310 nan 0.000 0.655 43 N N 0.527 119.323 118.700 0.159 0.000 2.483 43 N HA 0.659 5.399 4.740 0.000 0.000 0.285 43 N C -1.054 174.540 175.510 0.140 0.000 1.210 43 N CA -0.574 52.568 53.050 0.154 0.000 0.931 43 N CB 1.192 39.788 38.487 0.182 0.000 1.220 43 N HN -0.102 nan 8.380 nan 0.000 0.542 44 V N 1.385 121.368 119.914 0.114 0.000 2.555 44 V HA 0.637 4.757 4.120 0.000 0.000 0.302 44 V C -0.848 175.331 176.094 0.142 0.000 1.038 44 V CA -0.591 61.710 62.300 0.003 0.000 0.887 44 V CB 0.822 32.621 31.823 -0.041 0.000 0.991 44 V HN 0.691 nan 8.190 nan 0.000 0.434 45 W N 3.459 124.722 121.300 -0.062 0.000 3.075 45 W HA 0.908 5.568 4.660 0.000 0.000 0.334 45 W C -2.286 174.126 176.519 -0.179 0.000 1.243 45 W CA -1.025 56.279 57.345 -0.069 0.000 1.170 45 W CB 1.444 30.861 29.460 -0.073 0.000 1.452 45 W HN 0.461 nan 8.180 nan 0.000 0.572 46 V N 1.557 121.576 119.914 0.176 0.000 3.120 46 V HA 0.405 4.525 4.120 0.000 0.000 0.303 46 V C -2.354 173.777 176.094 0.062 0.000 1.238 46 V CA -1.991 60.219 62.300 -0.150 0.000 1.008 46 V CB 3.072 34.531 31.823 -0.607 0.000 1.064 46 V HN 0.321 nan 8.190 nan 0.000 0.434 47 P HA 0.154 nan 4.420 nan 0.000 0.268 47 P C -0.983 176.370 177.300 0.089 0.000 1.205 47 P CA 0.469 63.610 63.100 0.068 0.000 0.771 47 P CB 0.589 32.344 31.700 0.091 0.000 0.858 48 S N 1.277 116.996 115.700 0.032 0.000 2.554 48 S HA 0.191 4.661 4.470 0.000 0.000 0.278 48 S C 1.513 176.177 174.600 0.106 0.000 1.242 48 S CA -0.097 58.151 58.200 0.080 0.000 1.051 48 S CB 0.227 63.415 63.200 -0.019 0.000 0.986 48 S HN 0.466 nan 8.310 nan 0.000 0.502 49 S N 4.557 120.336 115.700 0.132 0.000 2.387 49 S HA -0.152 4.319 4.470 0.000 0.000 0.230 49 S C 1.386 176.032 174.600 0.077 0.000 1.035 49 S CA 1.091 59.341 58.200 0.082 0.000 1.014 49 S CB -0.518 62.703 63.200 0.035 0.000 0.836 49 S HN 0.817 nan 8.310 nan 0.000 0.466 50 K N 0.505 120.970 120.400 0.107 0.000 2.574 50 K HA 0.076 4.396 4.320 0.000 0.000 0.193 50 K C 0.783 177.428 176.600 0.076 0.000 1.035 50 K CA 0.177 56.531 56.287 0.111 0.000 0.982 50 K CB -0.675 31.948 32.500 0.206 0.000 0.795 50 K HN 0.517 nan 8.250 nan 0.000 0.491 51 c N 3.203 121.827 118.600 0.040 0.000 2.633 51 c HA 0.021 4.591 4.570 0.000 0.000 0.415 51 c C 0.632 174.751 174.090 0.048 0.000 1.393 51 c CA -0.728 55.594 56.329 -0.013 0.000 1.700 51 c CB -0.810 41.676 42.510 -0.040 0.000 2.541 51 c HN 0.374 nan 8.230 nan 0.000 0.603 52 S N 6.848 122.605 115.700 0.095 0.000 2.516 52 S HA 0.145 4.615 4.470 0.000 0.000 0.282 52 S C 1.150 175.890 174.600 0.233 0.000 1.286 52 S CA -0.483 57.822 58.200 0.176 0.000 1.066 52 S CB 0.677 64.023 63.200 0.243 0.000 0.884 52 S HN 0.908 nan 8.310 nan 0.000 0.491 53 R N 1.834 122.424 120.500 0.150 0.000 2.343 53 R HA 0.075 4.415 4.340 0.000 0.000 0.202 53 R C 0.740 177.116 176.300 0.128 0.000 1.023 53 R CA 0.214 56.396 56.100 0.136 0.000 1.084 53 R CB -1.208 29.136 30.300 0.074 0.000 0.956 53 R HN 0.546 nan 8.270 nan 0.000 0.478 54 L N 0.215 121.520 121.223 0.136 0.000 2.478 54 L HA 0.170 4.510 4.340 0.000 0.000 0.223 54 L C -0.319 176.549 176.870 -0.003 0.000 1.140 54 L CA 0.412 55.278 54.840 0.043 0.000 0.842 54 L CB -0.708 41.360 42.059 0.014 0.000 0.953 54 L HN 0.043 nan 8.230 nan 0.000 0.452 55 Y N -0.679 119.654 120.300 0.055 0.000 2.404 55 Y HA 0.191 4.741 4.550 0.000 0.000 0.344 55 Y C 1.859 177.821 175.900 0.104 0.000 0.970 55 Y CA -0.225 57.916 58.100 0.069 0.000 1.180 55 Y CB 0.687 39.180 38.460 0.056 0.000 1.138 55 Y HN -0.144 nan 8.280 nan 0.000 0.510 56 T N 1.709 116.398 114.554 0.225 0.000 2.962 56 T HA -0.142 4.208 4.350 0.000 0.000 0.270 56 T C 2.064 176.972 174.700 0.346 0.000 1.088 56 T CA 1.221 63.482 62.100 0.268 0.000 1.127 56 T CB 0.002 68.998 68.868 0.212 0.000 0.883 56 T HN 0.795 nan 8.240 nan 0.000 0.493 57 A N 0.203 123.206 122.820 0.305 0.000 2.024 57 A HA -0.122 4.199 4.320 0.000 0.000 0.220 57 A C 2.544 180.359 177.584 0.384 0.000 1.164 57 A CA 1.184 53.434 52.037 0.355 0.000 0.643 57 A CB -1.108 18.066 19.000 0.289 0.000 0.806 57 A HN 0.619 nan 8.150 nan 0.000 0.451 58 c N -2.333 116.432 118.600 0.275 0.000 2.485 58 c HA 0.081 4.651 4.570 0.000 0.000 0.278 58 c C 2.234 176.438 174.090 0.191 0.000 1.356 58 c CA 0.802 57.254 56.329 0.205 0.000 1.747 58 c CB -0.678 41.917 42.510 0.142 0.000 2.001 58 c HN 0.419 nan 8.230 nan 0.000 0.501 59 V N -0.478 119.543 119.914 0.177 0.000 3.544 59 V HA 0.119 4.239 4.120 0.000 0.000 0.304 59 V C 0.054 176.058 176.094 -0.151 0.000 1.256 59 V CA 0.973 63.278 62.300 0.010 0.000 1.232 59 V CB -0.854 30.954 31.823 -0.026 0.000 1.065 59 V HN 0.705 nan 8.190 nan 0.000 0.423 60 Y N -0.754 119.576 120.300 0.050 0.000 2.768 60 Y HA 0.478 5.028 4.550 0.000 0.000 0.249 60 Y C 0.158 175.925 175.900 -0.222 0.000 1.146 60 Y CA -0.620 57.433 58.100 -0.079 0.000 1.171 60 Y CB 0.502 38.886 38.460 -0.126 0.000 1.249 60 Y HN 0.479 nan 8.280 nan 0.000 0.567 61 H N -1.494 117.645 119.070 0.114 0.000 3.046 61 H HA 0.320 4.877 4.556 0.000 0.000 0.361 61 H C -0.734 174.646 175.328 0.087 0.000 1.235 61 H CA -1.371 54.728 56.048 0.086 0.000 1.146 61 H CB 1.092 30.913 29.762 0.099 0.000 1.859 61 H HN -0.236 nan 8.280 nan 0.000 0.548 62 K N 2.133 122.678 120.400 0.241 0.000 2.489 62 K HA 0.137 4.457 4.320 0.000 0.000 0.278 62 K C -0.603 176.234 176.600 0.396 0.000 1.000 62 K CA 0.295 56.708 56.287 0.210 0.000 1.012 62 K CB 0.204 32.759 32.500 0.092 0.000 0.903 62 K HN 0.406 nan 8.250 nan 0.000 0.485 63 L N 3.275 124.695 121.223 0.329 0.000 2.362 63 L HA 0.447 4.787 4.340 0.000 0.000 0.271 63 L C -0.037 177.106 176.870 0.455 0.000 1.002 63 L CA -1.137 53.911 54.840 0.346 0.000 0.818 63 L CB 1.106 43.274 42.059 0.182 0.000 1.298 63 L HN 0.411 nan 8.230 nan 0.000 0.420 64 F N 1.946 122.096 119.950 0.334 0.000 2.424 64 F HA 0.238 4.765 4.527 0.000 0.000 0.356 64 F C 0.081 175.993 175.800 0.185 0.000 1.110 64 F CA -0.154 58.057 58.000 0.352 0.000 1.161 64 F CB 0.740 39.881 39.000 0.235 0.000 1.115 64 F HN 0.402 nan 8.300 nan 0.000 0.507 65 D N 5.255 125.305 120.400 -0.583 0.000 2.454 65 D HA 0.331 4.971 4.640 0.000 0.000 0.225 65 D C 0.690 176.444 176.300 -0.910 0.000 1.081 65 D CA 0.035 53.715 54.000 -0.533 0.000 0.864 65 D CB 1.569 42.204 40.800 -0.276 0.000 1.040 65 D HN 0.679 nan 8.370 nan 0.000 0.517 66 A N 2.423 124.782 122.820 -0.768 0.000 2.067 66 A HA -0.118 4.202 4.320 0.000 0.000 0.219 66 A C 1.939 179.245 177.584 -0.463 0.000 1.158 66 A CA 1.377 53.018 52.037 -0.660 0.000 0.661 66 A CB -0.294 18.163 19.000 -0.905 0.000 0.801 66 A HN 0.537 nan 8.150 nan 0.000 0.452 67 S N -0.167 115.339 115.700 -0.324 0.000 2.547 67 S HA -0.065 4.405 4.470 0.000 0.000 0.235 67 S C 0.493 175.013 174.600 -0.134 0.000 0.980 67 S CA 1.023 59.112 58.200 -0.185 0.000 0.941 67 S CB -0.165 62.953 63.200 -0.136 0.000 0.763 67 S HN 0.514 nan 8.310 nan 0.000 0.532 68 D N 1.117 121.415 120.400 -0.170 0.000 2.363 68 D HA 0.237 4.877 4.640 0.000 0.000 0.214 68 D C 0.011 176.276 176.300 -0.058 0.000 1.093 68 D CA 0.165 54.101 54.000 -0.106 0.000 0.837 68 D CB 0.643 41.367 40.800 -0.125 0.000 0.948 68 D HN 0.369 nan 8.370 nan 0.000 0.507 69 S N -0.510 115.166 115.700 -0.041 0.000 2.454 69 S HA 0.310 4.780 4.470 0.000 0.000 0.306 69 S C 1.106 175.784 174.600 0.129 0.000 1.100 69 S CA -0.516 57.738 58.200 0.089 0.000 1.087 69 S CB 1.471 64.807 63.200 0.225 0.000 1.019 69 S HN -0.118 nan 8.310 nan 0.000 0.480 70 S N 2.799 118.576 115.700 0.129 0.000 2.436 70 S HA -0.042 4.428 4.470 0.000 0.000 0.228 70 S C 1.636 176.335 174.600 0.164 0.000 1.014 70 S CA 0.996 59.270 58.200 0.123 0.000 0.950 70 S CB -0.052 63.201 63.200 0.089 0.000 0.784 70 S HN 0.878 nan 8.310 nan 0.000 0.504 71 S N 0.135 115.956 115.700 0.201 0.000 2.540 71 S HA 0.198 4.668 4.470 0.000 0.000 0.218 71 S C 0.272 175.030 174.600 0.263 0.000 0.977 71 S CA -0.684 57.635 58.200 0.198 0.000 0.918 71 S CB -0.638 62.659 63.200 0.162 0.000 0.806 71 S HN 0.526 nan 8.310 nan 0.000 0.496 72 Y N 3.759 124.178 120.300 0.198 0.000 2.610 72 Y HA 0.279 4.830 4.550 0.000 0.000 0.332 72 Y C -0.257 175.741 175.900 0.163 0.000 1.201 72 Y CA -0.003 58.237 58.100 0.233 0.000 1.465 72 Y CB 0.465 39.112 38.460 0.311 0.000 1.283 72 Y HN -0.023 nan 8.280 nan 0.000 0.563 73 K N 6.524 126.675 120.400 -0.416 0.000 2.559 73 K HA 0.091 4.411 4.320 0.000 0.000 0.249 73 K C -1.252 174.944 176.600 -0.673 0.000 0.958 73 K CA -0.867 55.185 56.287 -0.392 0.000 0.901 73 K CB 0.990 33.399 32.500 -0.152 0.000 1.124 73 K HN 0.883 nan 8.250 nan 0.000 0.437 74 H N 2.589 121.128 119.070 -0.884 0.000 3.034 74 H HA -0.016 4.541 4.556 0.000 0.000 0.324 74 H C 0.247 175.422 175.328 -0.255 0.000 1.015 74 H CA 1.117 56.824 56.048 -0.569 0.000 1.429 74 H CB 0.584 30.236 29.762 -0.184 0.000 1.429 74 H HN 0.739 nan 8.280 nan 0.000 0.585 75 N N 2.426 120.698 118.700 -0.713 0.000 3.153 75 N HA 0.199 4.939 4.740 0.000 0.000 0.177 75 N C 0.753 175.857 175.510 -0.676 0.000 1.389 75 N CA 0.409 53.091 53.050 -0.615 0.000 1.117 75 N CB 0.416 38.725 38.487 -0.297 0.000 1.201 75 N HN 0.779 nan 8.380 nan 0.000 0.503 76 G N 0.081 108.710 108.800 -0.285 0.000 2.485 76 G HA2 -0.121 3.839 3.960 0.000 0.000 0.181 76 G HA3 -0.121 3.839 3.960 0.000 0.000 0.181 76 G C -0.438 174.429 174.900 -0.055 0.000 0.999 76 G CA 0.205 45.183 45.100 -0.202 0.000 0.721 76 G HN 0.506 nan 8.290 nan 0.000 0.486 77 T N 2.976 117.505 114.554 -0.042 0.000 2.867 77 T HA 0.363 4.713 4.350 0.000 0.000 0.297 77 T C 0.422 175.145 174.700 0.038 0.000 0.989 77 T CA 0.151 62.244 62.100 -0.012 0.000 1.159 77 T CB 1.439 70.288 68.868 -0.031 0.000 0.928 77 T HN 0.273 nan 8.240 nan 0.000 0.538 78 E N 1.196 121.417 120.200 0.035 0.000 2.438 78 E HA 0.218 4.568 4.350 0.000 0.000 0.261 78 E C -0.556 176.043 176.600 -0.000 0.000 1.103 78 E CA -0.078 56.347 56.400 0.041 0.000 0.959 78 E CB 0.673 30.385 29.700 0.019 0.000 0.958 78 E HN 0.334 nan 8.360 nan 0.000 0.447 79 L N 1.204 122.408 121.223 -0.031 0.000 2.482 79 L HA 0.302 4.643 4.340 0.000 0.000 0.263 79 L C -1.109 175.695 176.870 -0.110 0.000 0.957 79 L CA -0.163 54.636 54.840 -0.068 0.000 0.836 79 L CB 2.526 44.538 42.059 -0.078 0.000 1.324 79 L HN 0.323 nan 8.230 nan 0.000 0.406 80 T N 5.254 119.735 114.554 -0.122 0.000 2.840 80 T HA 0.565 4.916 4.350 0.000 0.000 0.287 80 T C -1.145 173.426 174.700 -0.215 0.000 0.991 80 T CA -0.383 61.620 62.100 -0.162 0.000 0.964 80 T CB 1.008 69.808 68.868 -0.114 0.000 0.954 80 T HN 0.209 nan 8.240 nan 0.000 0.438 81 L N 4.011 125.034 121.223 -0.332 0.000 2.264 81 L HA 0.473 4.813 4.340 0.000 0.000 0.289 81 L C 0.659 177.237 176.870 -0.487 0.000 1.044 81 L CA -0.197 54.352 54.840 -0.485 0.000 0.807 81 L CB 0.726 42.350 42.059 -0.724 0.000 1.192 81 L HN 0.507 nan 8.230 nan 0.000 0.425 82 R N 4.056 124.344 120.500 -0.353 0.000 2.369 82 R HA 0.351 4.691 4.340 0.000 0.000 0.310 82 R C -0.873 175.345 176.300 -0.138 0.000 1.141 82 R CA -0.499 55.489 56.100 -0.185 0.000 1.116 82 R CB 0.514 30.767 30.300 -0.080 0.000 1.135 82 R HN 0.305 nan 8.270 nan 0.000 0.529 83 Y N 0.184 120.550 120.300 0.111 0.000 2.340 83 Y HA -0.012 4.538 4.550 0.000 0.000 0.327 83 Y C 2.099 178.066 175.900 0.111 0.000 1.321 83 Y CA -0.387 57.794 58.100 0.135 0.000 1.433 83 Y CB 0.817 39.402 38.460 0.207 0.000 1.373 83 Y HN 0.501 nan 8.280 nan 0.000 0.538 84 S N -1.228 114.643 115.700 0.285 0.000 2.368 84 S HA -0.195 4.276 4.470 0.000 0.000 0.225 84 S C 1.523 176.221 174.600 0.162 0.000 1.030 84 S CA 1.837 60.146 58.200 0.182 0.000 0.999 84 S CB -1.185 62.110 63.200 0.158 0.000 0.844 84 S HN 0.819 nan 8.310 nan 0.000 0.459 85 T N -1.924 112.736 114.554 0.177 0.000 3.067 85 T HA 0.558 4.908 4.350 0.000 0.000 0.257 85 T C 0.890 175.641 174.700 0.086 0.000 1.105 85 T CA 0.277 62.446 62.100 0.116 0.000 1.104 85 T CB 0.043 68.958 68.868 0.078 0.000 0.925 85 T HN 0.905 nan 8.240 nan 0.000 0.498 86 G N -0.542 108.364 108.800 0.177 0.000 2.322 86 G HA2 0.486 4.446 3.960 0.000 0.000 0.295 86 G HA3 0.486 4.446 3.960 0.000 0.000 0.295 86 G C -1.628 173.476 174.900 0.340 0.000 1.369 86 G CA -0.671 44.540 45.100 0.185 0.000 0.821 86 G HN 0.187 nan 8.290 nan 0.000 0.536 87 T N -0.600 114.150 114.554 0.326 0.000 2.903 87 T HA 0.776 5.126 4.350 0.000 0.000 0.299 87 T C -0.641 174.099 174.700 0.066 0.000 1.093 87 T CA -0.209 61.977 62.100 0.142 0.000 1.002 87 T CB 1.801 70.698 68.868 0.049 0.000 1.127 87 T HN 1.726 nan 8.240 nan 0.000 0.488 88 V N -0.293 119.498 119.914 -0.205 0.000 2.888 88 V HA 0.975 5.096 4.120 0.000 0.000 0.309 88 V C -0.390 175.464 176.094 -0.400 0.000 1.114 88 V CA -0.955 61.088 62.300 -0.428 0.000 0.940 88 V CB 1.542 32.816 31.823 -0.914 0.000 1.021 88 V HN 1.071 nan 8.190 nan 0.000 0.426 89 S N 1.928 117.427 115.700 -0.335 0.000 2.709 89 S HA 1.089 5.559 4.470 0.000 0.000 0.302 89 S C 0.044 174.477 174.600 -0.278 0.000 1.127 89 S CA -0.043 57.996 58.200 -0.268 0.000 0.905 89 S CB 1.970 65.075 63.200 -0.159 0.000 1.151 89 S HN 2.388 nan 8.310 nan 0.000 0.510 90 G N -0.164 108.513 108.800 -0.206 0.000 2.498 90 G HA2 0.503 4.463 3.960 0.000 0.000 0.181 90 G HA3 0.503 4.463 3.960 0.000 0.000 0.181 90 G C -1.563 173.287 174.900 -0.084 0.000 1.169 90 G CA -0.197 44.774 45.100 -0.215 0.000 0.992 90 G HN 1.481 nan 8.290 nan 0.000 0.490 91 F N -1.221 118.672 119.950 -0.095 0.000 2.715 91 F HA 0.859 5.386 4.527 0.000 0.000 0.318 91 F C -0.983 174.739 175.800 -0.131 0.000 1.141 91 F CA -1.539 56.404 58.000 -0.094 0.000 0.950 91 F CB 1.093 40.054 39.000 -0.065 0.000 1.374 91 F HN 0.445 nan 8.300 nan 0.000 0.477 92 L N 1.648 122.967 121.223 0.161 0.000 2.343 92 L HA 0.726 5.066 4.340 0.000 0.000 0.275 92 L C -0.124 176.731 176.870 -0.024 0.000 1.056 92 L CA -0.409 54.409 54.840 -0.037 0.000 0.804 92 L CB 1.663 43.680 42.059 -0.070 0.000 1.203 92 L HN 0.789 nan 8.230 nan 0.000 0.440 93 S N 0.651 116.152 115.700 -0.333 0.000 2.697 93 S HA 0.573 5.043 4.470 0.000 0.000 0.289 93 S C -1.366 172.928 174.600 -0.510 0.000 1.149 93 S CA -0.688 57.273 58.200 -0.398 0.000 0.850 93 S CB 2.461 65.418 63.200 -0.404 0.000 1.151 93 S HN 0.584 nan 8.310 nan 0.000 0.491 94 Q N 0.764 120.392 119.800 -0.287 0.000 2.309 94 Q HA 0.545 4.886 4.340 0.000 0.000 0.273 94 Q C -2.256 173.843 176.000 0.164 0.000 1.040 94 Q CA -0.432 55.360 55.803 -0.018 0.000 0.834 94 Q CB 1.819 30.512 28.738 -0.075 0.000 1.345 94 Q HN 0.682 nan 8.270 nan 0.000 0.414 95 D N 1.647 122.245 120.400 0.331 0.000 2.779 95 D HA 0.366 5.006 4.640 0.000 0.000 0.331 95 D C -1.196 175.207 176.300 0.172 0.000 1.331 95 D CA -0.444 53.737 54.000 0.301 0.000 0.866 95 D CB 1.459 42.518 40.800 0.432 0.000 1.409 95 D HN 0.653 nan 8.370 nan 0.000 0.486 96 I N -0.213 120.434 120.570 0.128 0.000 2.353 96 I HA 0.547 4.717 4.170 0.000 0.000 0.293 96 I C -0.306 175.821 176.117 0.016 0.000 0.992 96 I CA -0.601 60.737 61.300 0.064 0.000 1.268 96 I CB 1.226 39.265 38.000 0.065 0.000 1.387 96 I HN 0.198 nan 8.210 nan 0.000 0.478 97 I N 4.678 125.227 120.570 -0.034 0.000 2.525 97 I HA 0.348 4.519 4.170 0.000 0.000 0.301 97 I C -0.119 175.988 176.117 -0.017 0.000 0.992 97 I CA -0.472 60.782 61.300 -0.077 0.000 1.162 97 I CB 2.266 40.175 38.000 -0.153 0.000 1.332 97 I HN 0.640 nan 8.210 nan 0.000 0.458 98 T N 5.071 119.629 114.554 0.007 0.000 2.791 98 T HA 0.389 4.739 4.350 0.000 0.000 0.288 98 T C -0.385 174.340 174.700 0.043 0.000 0.999 98 T CA -0.473 61.643 62.100 0.026 0.000 0.952 98 T CB 1.069 69.959 68.868 0.037 0.000 0.938 98 T HN 0.342 nan 8.240 nan 0.000 0.444 99 V N 0.816 120.759 119.914 0.048 0.000 2.284 99 V HA 0.742 4.862 4.120 0.000 0.000 0.274 99 V C 0.852 176.975 176.094 0.048 0.000 1.023 99 V CA -1.099 61.252 62.300 0.085 0.000 0.808 99 V CB 0.272 32.155 31.823 0.100 0.000 1.035 99 V HN 1.101 nan 8.190 nan 0.000 0.445 100 G N 2.983 111.815 108.800 0.054 0.000 2.172 100 G HA2 0.183 4.144 3.960 0.000 0.000 0.244 100 G HA3 0.183 4.144 3.960 0.000 0.000 0.244 100 G C 1.224 176.135 174.900 0.017 0.000 0.743 100 G CA 0.839 45.956 45.100 0.029 0.000 1.146 100 G HN 2.428 nan 8.290 nan 0.000 0.327 101 G N 1.098 109.910 108.800 0.021 0.000 3.757 101 G HA2 -0.283 3.677 3.960 0.000 0.000 0.215 101 G HA3 -0.283 3.677 3.960 0.000 0.000 0.215 101 G C 0.688 175.594 174.900 0.010 0.000 1.411 101 G CA 0.265 45.373 45.100 0.014 0.000 0.896 101 G HN 1.433 nan 8.290 nan 0.000 0.581 102 I N 3.260 123.833 120.570 0.005 0.000 2.529 102 I HA 0.444 4.614 4.170 0.000 0.000 0.284 102 I C 0.884 177.002 176.117 0.002 0.000 1.082 102 I CA 0.596 61.894 61.300 -0.004 0.000 1.406 102 I CB 1.361 39.351 38.000 -0.018 0.000 1.405 102 I HN 0.473 nan 8.210 nan 0.000 0.548 103 T N 3.950 118.505 114.554 0.001 0.000 2.797 103 T HA 0.749 5.099 4.350 0.000 0.000 0.279 103 T C -0.486 174.213 174.700 -0.003 0.000 0.991 103 T CA -0.773 61.331 62.100 0.006 0.000 0.979 103 T CB 1.478 70.355 68.868 0.014 0.000 0.943 103 T HN 0.372 nan 8.240 nan 0.000 0.444 104 V N -0.216 119.697 119.914 -0.003 0.000 2.733 104 V HA 0.566 4.686 4.120 0.000 0.000 0.306 104 V C 0.222 176.319 176.094 0.005 0.000 1.084 104 V CA -1.058 61.237 62.300 -0.007 0.000 0.905 104 V CB 1.294 33.105 31.823 -0.019 0.000 1.010 104 V HN 0.950 nan 8.190 nan 0.000 0.424 105 T N 3.912 118.474 114.554 0.014 0.000 2.928 105 T HA 0.394 4.744 4.350 0.000 0.000 0.305 105 T C -0.227 174.493 174.700 0.034 0.000 1.035 105 T CA 0.755 62.873 62.100 0.031 0.000 1.145 105 T CB 0.601 69.485 68.868 0.026 0.000 0.963 105 T HN 0.953 nan 8.240 nan 0.000 0.545 106 Q N 2.523 122.362 119.800 0.065 0.000 2.340 106 Q HA 0.428 4.768 4.340 0.000 0.000 0.276 106 Q C -1.378 174.726 176.000 0.174 0.000 1.048 106 Q CA -0.684 55.166 55.803 0.079 0.000 0.832 106 Q CB 1.211 29.967 28.738 0.030 0.000 1.373 106 Q HN 0.442 nan 8.270 nan 0.000 0.409 107 M N 4.829 124.505 119.600 0.127 0.000 2.146 107 M HA 0.443 4.923 4.480 0.000 0.000 0.357 107 M C -0.712 175.715 176.300 0.212 0.000 1.261 107 M CA -0.025 55.342 55.300 0.112 0.000 1.106 107 M CB -0.410 32.208 32.600 0.030 0.000 1.612 107 M HN 0.693 nan 8.290 nan 0.000 0.470 108 F N -0.263 119.641 119.950 -0.077 0.000 2.706 108 F HA 0.942 5.469 4.527 0.000 0.000 0.328 108 F C 0.069 175.816 175.800 -0.089 0.000 1.123 108 F CA -1.384 56.563 58.000 -0.089 0.000 0.978 108 F CB 1.197 40.102 39.000 -0.158 0.000 1.404 108 F HN 0.496 nan 8.300 nan 0.000 0.497 109 G N 0.317 109.187 108.800 0.117 0.000 2.372 109 G HA2 0.509 4.469 3.960 0.000 0.000 0.323 109 G HA3 0.509 4.469 3.960 0.000 0.000 0.323 109 G C -1.636 173.187 174.900 -0.128 0.000 1.152 109 G CA -0.638 44.406 45.100 -0.093 0.000 0.906 109 G HN 0.667 nan 8.290 nan 0.000 0.460 110 E N 1.344 121.248 120.200 -0.493 0.000 2.115 110 E HA 0.260 4.610 4.350 0.000 0.000 0.282 110 E C -0.371 175.927 176.600 -0.503 0.000 0.987 110 E CA -0.445 55.681 56.400 -0.456 0.000 0.797 110 E CB 2.211 31.483 29.700 -0.714 0.000 1.086 110 E HN 0.180 nan 8.360 nan 0.000 0.397 111 V N 3.567 123.320 119.914 -0.269 0.000 2.555 111 V HA -0.005 4.115 4.120 0.000 0.000 0.286 111 V C 0.944 176.863 176.094 -0.291 0.000 1.044 111 V CA 0.582 62.678 62.300 -0.340 0.000 1.026 111 V CB 1.414 32.995 31.823 -0.404 0.000 0.981 111 V HN 0.826 nan 8.190 nan 0.000 0.480 112 T N 4.025 118.401 114.554 -0.296 0.000 3.015 112 T HA 0.204 4.554 4.350 0.000 0.000 0.250 112 T C 0.314 174.784 174.700 -0.382 0.000 1.057 112 T CA 0.348 62.317 62.100 -0.218 0.000 1.066 112 T CB 0.090 68.910 68.868 -0.080 0.000 0.959 112 T HN 0.719 nan 8.240 nan 0.000 0.488 113 E N 0.917 120.831 120.200 -0.477 0.000 2.263 113 E HA 0.520 4.870 4.350 0.000 0.000 0.268 113 E C -1.280 175.000 176.600 -0.534 0.000 0.884 113 E CA -0.276 55.675 56.400 -0.748 0.000 0.766 113 E CB 2.543 31.978 29.700 -0.443 0.000 1.196 113 E HN 0.080 nan 8.360 nan 0.000 0.416 114 M N 3.934 123.261 119.600 -0.455 0.000 2.134 114 M HA 0.345 4.825 4.480 0.000 0.000 0.249 114 M C -2.838 173.584 176.300 0.204 0.000 0.955 114 M CA -1.799 53.388 55.300 -0.189 0.000 1.037 114 M CB 1.525 33.967 32.600 -0.263 0.000 2.110 114 M HN 0.143 nan 8.290 nan 0.000 0.449 115 P HA -0.039 nan 4.420 nan 0.000 0.264 115 P C -0.157 177.350 177.300 0.345 0.000 1.173 115 P CA 0.439 63.749 63.100 0.351 0.000 0.761 115 P CB 0.753 32.640 31.700 0.312 0.000 0.794 116 A N 3.833 126.781 122.820 0.214 0.000 1.872 116 A HA -0.040 4.280 4.320 0.000 0.000 0.214 116 A C 0.763 178.391 177.584 0.073 0.000 1.187 116 A CA 1.259 53.383 52.037 0.144 0.000 0.614 116 A CB -0.733 18.309 19.000 0.070 0.000 0.826 116 A HN 0.476 nan 8.150 nan 0.000 0.442 117 L N 0.829 122.070 121.223 0.030 0.000 2.257 117 L HA 0.331 4.671 4.340 0.000 0.000 0.290 117 L C -1.532 175.274 176.870 -0.107 0.000 1.044 117 L CA -0.988 53.818 54.840 -0.057 0.000 0.810 117 L CB 1.712 43.737 42.059 -0.056 0.000 1.193 117 L HN 0.207 nan 8.230 nan 0.000 0.425 118 P HA 0.108 nan 4.420 nan 0.000 0.282 118 P C 0.827 177.943 177.300 -0.306 0.000 1.327 118 P CA 0.129 63.029 63.100 -0.332 0.000 0.949 118 P CB 0.330 31.803 31.700 -0.379 0.000 1.445 119 F N -0.447 119.510 119.950 0.012 0.000 2.805 119 F HA 0.146 4.673 4.527 0.000 0.000 0.301 119 F C 2.050 177.865 175.800 0.025 0.000 1.196 119 F CA 0.518 58.513 58.000 -0.009 0.000 1.439 119 F CB -0.546 38.464 39.000 0.017 0.000 1.117 119 F HN -0.099 nan 8.300 nan 0.000 0.581 120 M N -0.502 119.153 119.600 0.093 0.000 2.541 120 M HA 0.155 4.635 4.480 0.000 0.000 0.252 120 M C 1.041 177.283 176.300 -0.096 0.000 1.125 120 M CA 1.414 56.709 55.300 -0.007 0.000 1.091 120 M CB -0.317 32.248 32.600 -0.058 0.000 1.420 120 M HN 0.140 nan 8.290 nan 0.000 0.486 121 L N -0.687 120.483 121.223 -0.088 0.000 2.906 121 L HA 0.462 4.803 4.340 0.000 0.000 0.255 121 L C 0.259 177.048 176.870 -0.135 0.000 1.166 121 L CA -0.534 54.237 54.840 -0.115 0.000 0.977 121 L CB -0.127 41.872 42.059 -0.100 0.000 1.313 121 L HN 0.088 nan 8.230 nan 0.000 0.549 122 A N 0.209 122.921 122.820 -0.180 0.000 2.289 122 A HA 0.267 4.587 4.320 0.000 0.000 0.298 122 A C 0.816 178.167 177.584 -0.388 0.000 1.208 122 A CA -0.276 51.514 52.037 -0.411 0.000 0.845 122 A CB 0.877 19.375 19.000 -0.836 0.000 1.125 122 A HN 0.243 nan 8.150 nan 0.000 0.517 123 E N 1.581 121.576 120.200 -0.342 0.000 2.442 123 E HA 0.111 4.461 4.350 0.000 0.000 0.195 123 E C 0.023 176.358 176.600 -0.442 0.000 1.030 123 E CA 0.202 56.379 56.400 -0.371 0.000 0.869 123 E CB -0.100 29.378 29.700 -0.369 0.000 0.857 123 E HN 0.728 nan 8.360 nan 0.000 0.505 124 F N -1.036 118.780 119.950 -0.224 0.000 2.371 124 F HA 0.385 4.913 4.527 0.000 0.000 0.329 124 F C 0.826 176.576 175.800 -0.084 0.000 1.107 124 F CA -0.964 56.870 58.000 -0.276 0.000 1.137 124 F CB 0.706 39.634 39.000 -0.120 0.000 1.214 124 F HN -0.252 nan 8.300 nan 0.000 0.536 125 D N 1.022 121.489 120.400 0.112 0.000 2.201 125 D HA 0.176 4.816 4.640 0.000 0.000 0.209 125 D C 0.867 177.120 176.300 -0.080 0.000 0.961 125 D CA 1.051 55.077 54.000 0.044 0.000 0.861 125 D CB 0.336 41.268 40.800 0.221 0.000 0.997 125 D HN 0.733 nan 8.370 nan 0.000 0.486 126 G N -0.014 108.686 108.800 -0.166 0.000 3.015 126 G HA2 0.520 4.480 3.960 0.000 0.000 0.281 126 G HA3 0.520 4.480 3.960 0.000 0.000 0.281 126 G C -1.348 173.072 174.900 -0.800 0.000 1.386 126 G CA -0.337 44.327 45.100 -0.727 0.000 0.959 126 G HN -0.044 nan 8.290 nan 0.000 0.522 127 V N -0.455 118.715 119.914 -1.240 0.000 2.680 127 V HA 0.618 4.738 4.120 0.000 0.000 0.309 127 V C -0.628 175.044 176.094 -0.704 0.000 1.052 127 V CA -0.626 61.114 62.300 -0.932 0.000 0.908 127 V CB 1.930 33.205 31.823 -0.914 0.000 1.001 127 V HN 0.507 nan 8.190 nan 0.000 0.431 128 V N 3.216 122.802 119.914 -0.548 0.000 2.407 128 V HA 0.619 4.740 4.120 0.000 0.000 0.291 128 V C 0.584 176.557 176.094 -0.201 0.000 1.018 128 V CA -0.440 61.633 62.300 -0.378 0.000 0.842 128 V CB 1.727 33.256 31.823 -0.490 0.000 0.996 128 V HN 0.979 nan 8.190 nan 0.000 0.426 129 G N 4.900 113.644 108.800 -0.093 0.000 2.370 129 G HA2 0.463 4.423 3.960 0.000 0.000 0.272 129 G HA3 0.463 4.423 3.960 0.000 0.000 0.272 129 G C 0.398 175.285 174.900 -0.023 0.000 1.208 129 G CA -0.485 44.602 45.100 -0.023 0.000 0.856 129 G HN 0.533 nan 8.290 nan 0.000 0.500 130 M N 2.809 122.368 119.600 -0.068 0.000 2.475 130 M HA 0.199 4.680 4.480 0.000 0.000 0.261 130 M C 1.297 177.612 176.300 0.025 0.000 1.177 130 M CA -0.803 54.386 55.300 -0.186 0.000 0.979 130 M CB 0.052 32.340 32.600 -0.519 0.000 1.482 130 M HN 0.524 nan 8.290 nan 0.000 0.484 131 G N 0.095 108.964 108.800 0.114 0.000 2.516 131 G HA2 0.474 4.434 3.960 0.000 0.000 0.276 131 G HA3 0.474 4.434 3.960 0.000 0.000 0.276 131 G C -0.680 174.239 174.900 0.032 0.000 1.390 131 G CA -0.445 44.774 45.100 0.198 0.000 1.050 131 G HN 0.193 nan 8.290 nan 0.000 0.519 132 F N -1.669 118.294 119.950 0.022 0.000 2.457 132 F HA 0.405 4.933 4.527 0.000 0.000 0.330 132 F C 1.538 177.342 175.800 0.007 0.000 1.069 132 F CA -0.569 57.415 58.000 -0.026 0.000 1.009 132 F CB 1.767 40.670 39.000 -0.161 0.000 1.276 132 F HN 0.259 nan 8.300 nan 0.000 0.492 133 I N 0.611 121.313 120.570 0.220 0.000 2.493 133 I HA -0.194 3.976 4.170 0.000 0.000 0.254 133 I C 1.591 177.763 176.117 0.093 0.000 1.160 133 I CA 1.083 62.458 61.300 0.125 0.000 1.445 133 I CB -0.055 38.001 38.000 0.093 0.000 1.086 133 I HN 0.648 nan 8.210 nan 0.000 0.433 134 E N 0.575 120.823 120.200 0.081 0.000 2.273 134 E HA -0.276 4.074 4.350 0.000 0.000 0.198 134 E C 1.633 178.258 176.600 0.043 0.000 1.002 134 E CA 1.135 57.553 56.400 0.030 0.000 0.828 134 E CB -0.113 29.571 29.700 -0.028 0.000 0.747 134 E HN 0.603 nan 8.360 nan 0.000 0.491 135 Q N -1.040 118.806 119.800 0.078 0.000 2.247 135 Q HA 0.338 4.679 4.340 0.000 0.000 0.211 135 Q C -0.294 175.752 176.000 0.077 0.000 0.861 135 Q CA -0.066 55.784 55.803 0.078 0.000 0.949 135 Q CB 1.051 29.855 28.738 0.110 0.000 1.115 135 Q HN 0.105 nan 8.270 nan 0.000 0.507 136 A N 1.512 124.376 122.820 0.074 0.000 2.396 136 A HA 0.215 4.535 4.320 0.000 0.000 0.279 136 A C 0.074 177.684 177.584 0.042 0.000 1.165 136 A CA -0.247 51.831 52.037 0.069 0.000 0.824 136 A CB -0.055 18.985 19.000 0.065 0.000 1.100 136 A HN 0.289 nan 8.150 nan 0.000 0.516 137 I N 2.441 123.030 120.570 0.032 0.000 2.668 137 I HA 0.145 4.315 4.170 0.000 0.000 0.285 137 I C 1.497 177.617 176.117 0.006 0.000 1.168 137 I CA 1.553 62.856 61.300 0.004 0.000 1.424 137 I CB 0.322 38.307 38.000 -0.025 0.000 1.377 137 I HN 1.045 nan 8.210 nan 0.000 0.560 138 G N 6.033 114.833 108.800 0.000 0.000 2.143 138 G HA2 -0.334 3.626 3.960 0.000 0.000 0.248 138 G HA3 -0.334 3.626 3.960 0.000 0.000 0.248 138 G C 0.756 175.659 174.900 0.005 0.000 0.991 138 G CA 0.182 45.280 45.100 -0.002 0.000 0.689 138 G HN 0.803 nan 8.290 nan 0.000 0.522 139 R N -2.573 117.936 120.500 0.015 0.000 3.610 139 R HA -0.188 4.153 4.340 0.000 0.000 0.274 139 R C 0.662 176.975 176.300 0.022 0.000 1.123 139 R CA 0.861 56.973 56.100 0.020 0.000 0.747 139 R CB -2.140 28.168 30.300 0.013 0.000 1.149 139 R HN 0.610 nan 8.270 nan 0.000 0.471 140 V N 2.129 122.057 119.914 0.025 0.000 2.450 140 V HA -0.035 4.085 4.120 0.000 0.000 0.281 140 V C 1.150 177.267 176.094 0.040 0.000 1.019 140 V CA 0.725 63.041 62.300 0.027 0.000 1.062 140 V CB 1.304 33.146 31.823 0.032 0.000 0.979 140 V HN 0.188 nan 8.190 nan 0.000 0.477 141 T N 10.013 124.588 114.554 0.035 0.000 2.738 141 T HA 0.048 4.398 4.350 0.000 0.000 0.277 141 T C -1.899 172.830 174.700 0.048 0.000 0.981 141 T CA -0.324 61.801 62.100 0.041 0.000 1.211 141 T CB 0.029 68.915 68.868 0.030 0.000 0.932 141 T HN 0.573 nan 8.240 nan 0.000 0.522 142 P HA 0.132 nan 4.420 nan 0.000 0.269 142 P C 1.239 178.577 177.300 0.064 0.000 1.209 142 P CA -0.437 62.704 63.100 0.068 0.000 0.776 142 P CB 0.914 32.663 31.700 0.083 0.000 0.876 143 I N 2.098 122.701 120.570 0.055 0.000 2.185 143 I HA -0.315 3.856 4.170 0.000 0.000 0.246 143 I C 2.012 178.171 176.117 0.070 0.000 1.088 143 I CA 1.671 62.998 61.300 0.046 0.000 1.347 143 I CB -0.224 37.801 38.000 0.041 0.000 1.041 143 I HN 0.241 nan 8.210 nan 0.000 0.415 144 F N 1.290 121.208 119.950 -0.053 0.000 2.234 144 F HA -0.235 4.292 4.527 0.000 0.000 0.299 144 F C 1.954 177.754 175.800 0.001 0.000 1.087 144 F CA 1.619 59.591 58.000 -0.047 0.000 1.340 144 F CB -0.094 38.856 39.000 -0.083 0.000 1.031 144 F HN 0.172 nan 8.300 nan 0.000 0.500 145 D N -0.416 120.029 120.400 0.075 0.000 2.224 145 D HA -0.138 4.502 4.640 0.000 0.000 0.205 145 D C 1.796 178.066 176.300 -0.050 0.000 0.965 145 D CA 0.656 54.669 54.000 0.022 0.000 0.852 145 D CB -0.454 40.386 40.800 0.066 0.000 0.947 145 D HN 0.222 nan 8.370 nan 0.000 0.494 146 N N 0.568 119.240 118.700 -0.047 0.000 2.080 146 N HA -0.035 4.705 4.740 0.000 0.000 0.189 146 N C 1.999 177.437 175.510 -0.119 0.000 1.036 146 N CA 0.499 53.514 53.050 -0.059 0.000 0.846 146 N CB -0.234 38.236 38.487 -0.029 0.000 1.015 146 N HN 0.226 nan 8.380 nan 0.000 0.423 147 I N 0.942 121.390 120.570 -0.204 0.000 2.208 147 I HA -0.247 3.923 4.170 0.000 0.000 0.245 147 I C 2.052 178.000 176.117 -0.282 0.000 1.097 147 I CA 0.947 62.092 61.300 -0.258 0.000 1.363 147 I CB -0.239 37.530 38.000 -0.385 0.000 1.051 147 I HN 0.069 nan 8.210 nan 0.000 0.413 148 I N 0.115 120.456 120.570 -0.381 0.000 2.286 148 I HA -0.290 3.881 4.170 0.000 0.000 0.248 148 I C 2.587 178.626 176.117 -0.130 0.000 1.115 148 I CA 1.237 62.382 61.300 -0.258 0.000 1.392 148 I CB -0.207 37.665 38.000 -0.214 0.000 1.065 148 I HN 0.133 nan 8.210 nan 0.000 0.418 149 S N -0.054 115.586 115.700 -0.100 0.000 2.419 149 S HA -0.240 4.230 4.470 0.000 0.000 0.235 149 S C 1.824 176.392 174.600 -0.053 0.000 1.019 149 S CA 1.015 59.181 58.200 -0.057 0.000 0.982 149 S CB -0.195 62.982 63.200 -0.039 0.000 0.789 149 S HN 0.384 nan 8.310 nan 0.000 0.490 150 Q N 0.371 120.132 119.800 -0.066 0.000 2.308 150 Q HA 0.004 4.344 4.340 0.000 0.000 0.209 150 Q C 1.702 177.679 176.000 -0.039 0.000 0.985 150 Q CA 1.048 56.822 55.803 -0.049 0.000 0.881 150 Q CB -0.798 27.906 28.738 -0.056 0.000 0.917 150 Q HN 0.631 nan 8.270 nan 0.000 0.443 151 G N -0.747 108.026 108.800 -0.046 0.000 2.155 151 G HA2 -0.309 3.652 3.960 0.000 0.000 0.257 151 G HA3 -0.309 3.652 3.960 0.000 0.000 0.257 151 G C 0.848 175.731 174.900 -0.028 0.000 0.983 151 G CA 0.697 45.778 45.100 -0.032 0.000 0.676 151 G HN 0.593 nan 8.290 nan 0.000 0.528 152 V N -1.957 117.935 119.914 -0.038 0.000 2.719 152 V HA 0.441 4.561 4.120 0.000 0.000 0.252 152 V C 1.632 177.716 176.094 -0.017 0.000 1.065 152 V CA 1.139 63.423 62.300 -0.026 0.000 1.086 152 V CB -0.331 31.474 31.823 -0.030 0.000 0.700 152 V HN 0.409 nan 8.190 nan 0.000 0.467 153 L N 0.738 121.947 121.223 -0.024 0.000 2.418 153 L HA 0.304 4.645 4.340 0.000 0.000 0.265 153 L C 1.653 178.536 176.870 0.021 0.000 1.143 153 L CA 0.043 54.886 54.840 0.006 0.000 0.809 153 L CB 0.673 42.740 42.059 0.014 0.000 1.124 153 L HN 0.092 nan 8.230 nan 0.000 0.456 154 K N 1.020 121.441 120.400 0.034 0.000 1.991 154 K HA 0.006 4.326 4.320 0.000 0.000 0.207 154 K C 0.028 176.653 176.600 0.042 0.000 1.045 154 K CA 1.122 57.428 56.287 0.033 0.000 0.937 154 K CB 0.309 32.830 32.500 0.036 0.000 0.720 154 K HN 0.576 nan 8.250 nan 0.000 0.438 155 E N 0.922 121.160 120.200 0.063 0.000 2.212 155 E HA 0.023 4.374 4.350 0.000 0.000 0.268 155 E C -1.302 175.369 176.600 0.120 0.000 0.902 155 E CA -0.528 55.914 56.400 0.070 0.000 0.779 155 E CB 1.665 31.401 29.700 0.060 0.000 1.172 155 E HN 0.166 nan 8.360 nan 0.000 0.409 156 D N 3.228 123.704 120.400 0.125 0.000 2.688 156 D HA 0.114 4.754 4.640 0.000 0.000 0.228 156 D C -0.715 175.745 176.300 0.266 0.000 1.116 156 D CA -0.092 54.038 54.000 0.217 0.000 1.023 156 D CB -0.335 40.558 40.800 0.156 0.000 1.100 156 D HN 0.269 nan 8.370 nan 0.000 0.487 157 V N -0.689 119.387 119.914 0.270 0.000 3.188 157 V HA 0.831 4.951 4.120 0.000 0.000 0.305 157 V C -0.984 175.200 176.094 0.150 0.000 1.232 157 V CA -1.220 61.140 62.300 0.100 0.000 1.043 157 V CB 1.849 33.653 31.823 -0.032 0.000 1.068 157 V HN 0.103 nan 8.190 nan 0.000 0.439 158 F N -0.768 119.108 119.950 -0.123 0.000 2.591 158 F HA 0.944 5.471 4.527 0.000 0.000 0.309 158 F C -0.452 175.312 175.800 -0.059 0.000 1.098 158 F CA -0.778 57.132 58.000 -0.150 0.000 0.937 158 F CB 1.690 40.456 39.000 -0.390 0.000 1.250 158 F HN 0.519 nan 8.300 nan 0.000 0.447 159 S N 1.788 117.547 115.700 0.098 0.000 2.542 159 S HA 0.671 5.142 4.470 0.000 0.000 0.293 159 S C -1.454 173.048 174.600 -0.162 0.000 1.089 159 S CA -0.606 57.581 58.200 -0.021 0.000 0.961 159 S CB 1.450 64.645 63.200 -0.009 0.000 1.062 159 S HN 0.540 nan 8.310 nan 0.000 0.483 160 F N 2.399 122.095 119.950 -0.425 0.000 2.427 160 F HA 0.441 4.968 4.527 0.000 0.000 0.346 160 F C -0.472 175.029 175.800 -0.499 0.000 1.120 160 F CA -0.571 57.175 58.000 -0.423 0.000 1.033 160 F CB 0.961 39.676 39.000 -0.475 0.000 1.126 160 F HN 0.562 nan 8.300 nan 0.000 0.462 161 Y N 4.753 124.931 120.300 -0.205 0.000 2.341 161 Y HA 0.465 5.015 4.550 0.000 0.000 0.338 161 Y C -1.838 174.124 175.900 0.103 0.000 0.965 161 Y CA -1.392 56.719 58.100 0.018 0.000 1.108 161 Y CB 0.628 39.207 38.460 0.198 0.000 1.180 161 Y HN 0.387 nan 8.280 nan 0.000 0.458 162 Y N 5.902 125.801 120.300 -0.668 0.000 2.338 162 Y HA 0.266 4.816 4.550 0.000 0.000 0.328 162 Y C 0.269 175.750 175.900 -0.698 0.000 0.965 162 Y CA -1.518 56.198 58.100 -0.640 0.000 1.208 162 Y CB 0.952 38.957 38.460 -0.758 0.000 1.132 162 Y HN 0.678 nan 8.280 nan 0.000 0.469 163 N N 2.058 120.555 118.700 -0.339 0.000 2.381 163 N HA 0.085 4.825 4.740 0.000 0.000 0.254 163 N C 0.581 176.095 175.510 0.007 0.000 1.264 163 N CA -0.161 52.740 53.050 -0.248 0.000 0.942 163 N CB 0.850 39.338 38.487 0.001 0.000 1.190 163 N HN 0.644 nan 8.380 nan 0.000 0.495 164 R N 0.662 121.177 120.500 0.024 0.000 2.313 164 R HA 0.018 4.359 4.340 0.000 0.000 0.199 164 R C -0.096 176.231 176.300 0.046 0.000 0.958 164 R CA -0.033 56.099 56.100 0.053 0.000 1.047 164 R CB -0.476 29.848 30.300 0.040 0.000 0.955 164 R HN 0.719 nan 8.270 nan 0.000 0.481 165 D N -0.294 120.126 120.400 0.033 0.000 10.981 165 D HA -0.244 4.396 4.640 0.000 0.000 0.357 165 D C -0.406 175.901 176.300 0.011 0.000 3.119 165 D CA 1.395 55.398 54.000 0.004 0.000 2.642 165 D CB -0.329 40.441 40.800 -0.049 0.000 1.160 165 D HN 0.189 nan 8.370 nan 0.000 0.934 166 S N -0.900 114.804 115.700 0.006 0.000 1.505 166 S HA 0.130 4.600 4.470 0.000 0.000 0.248 166 S C 0.239 174.851 174.600 0.020 0.000 1.017 166 S CA 1.996 60.201 58.200 0.009 0.000 1.104 166 S CB -1.499 61.708 63.200 0.011 0.000 1.310 166 S HN 1.707 nan 8.310 nan 0.000 0.531 172 L N 1.119 122.404 121.223 0.102 0.000 2.375 172 L HA 0.850 5.190 4.340 0.000 0.000 0.271 172 L C 1.161 178.108 176.870 0.127 0.000 1.107 172 L CA 0.050 54.957 54.840 0.112 0.000 0.806 172 L CB -0.865 41.277 42.059 0.139 0.000 1.146 172 L HN 0.888 nan 8.230 nan 0.000 0.447 173 G N 0.928 109.784 108.800 0.093 0.000 2.430 173 G HA2 0.437 4.397 3.960 0.000 0.000 0.216 173 G HA3 0.437 4.397 3.960 0.000 0.000 0.216 173 G C 0.559 175.564 174.900 0.176 0.000 1.146 173 G CA 0.569 45.713 45.100 0.073 0.000 0.793 173 G HN 1.255 nan 8.290 nan 0.000 0.537 174 G N -1.889 107.040 108.800 0.214 0.000 2.320 174 G HA2 0.481 4.442 3.960 0.000 0.000 0.296 174 G HA3 0.481 4.442 3.960 0.000 0.000 0.296 174 G C -2.096 172.969 174.900 0.276 0.000 1.306 174 G CA -0.292 44.976 45.100 0.280 0.000 0.836 174 G HN 0.392 nan 8.290 nan 0.000 0.517 175 Q N -0.551 119.407 119.800 0.263 0.000 2.386 175 Q HA 0.586 4.926 4.340 0.000 0.000 0.274 175 Q C -1.812 174.148 176.000 -0.067 0.000 1.011 175 Q CA -0.710 55.178 55.803 0.142 0.000 0.867 175 Q CB 2.406 31.314 28.738 0.282 0.000 1.409 175 Q HN 0.596 nan 8.270 nan 0.000 0.395 176 I N 2.447 122.863 120.570 -0.257 0.000 2.530 176 I HA 0.550 4.721 4.170 0.000 0.000 0.297 176 I C -0.671 175.302 176.117 -0.239 0.000 1.011 176 I CA -1.055 59.941 61.300 -0.508 0.000 1.107 176 I CB 2.205 39.714 38.000 -0.819 0.000 1.285 176 I HN 0.349 nan 8.210 nan 0.000 0.436 177 V N 6.283 126.109 119.914 -0.147 0.000 2.540 177 V HA 0.437 4.557 4.120 0.000 0.000 0.302 177 V C -0.222 175.879 176.094 0.012 0.000 1.035 177 V CA -0.678 61.610 62.300 -0.021 0.000 0.873 177 V CB 2.013 33.884 31.823 0.079 0.000 0.992 177 V HN 0.434 nan 8.190 nan 0.000 0.428 178 L N 3.929 125.177 121.223 0.042 0.000 2.295 178 L HA 0.672 5.012 4.340 0.000 0.000 0.285 178 L C 1.214 178.192 176.870 0.180 0.000 1.035 178 L CA 0.244 55.182 54.840 0.165 0.000 0.806 178 L CB 1.169 43.315 42.059 0.146 0.000 1.214 178 L HN 0.992 nan 8.230 nan 0.000 0.426 179 G N 2.166 111.124 108.800 0.263 0.000 2.176 179 G HA2 -0.095 3.865 3.960 0.000 0.000 0.232 179 G HA3 -0.095 3.865 3.960 0.000 0.000 0.232 179 G C 0.289 175.267 174.900 0.130 0.000 0.986 179 G CA 0.004 45.212 45.100 0.179 0.000 0.643 179 G HN 1.204 nan 8.290 nan 0.000 0.522 180 G N -1.423 107.453 108.800 0.126 0.000 2.485 180 G HA2 0.826 4.786 3.960 0.000 0.000 0.182 180 G HA3 0.826 4.786 3.960 0.000 0.000 0.182 180 G C -0.477 174.501 174.900 0.129 0.000 1.172 180 G CA 1.120 46.282 45.100 0.102 0.000 0.996 180 G HN 2.141 nan 8.290 nan 0.000 0.496 181 S N -0.795 115.016 115.700 0.185 0.000 2.547 181 S HA 0.612 5.082 4.470 0.000 0.000 0.270 181 S C -2.472 172.333 174.600 0.343 0.000 1.150 181 S CA -0.248 58.157 58.200 0.343 0.000 0.850 181 S CB 2.466 65.877 63.200 0.352 0.000 1.118 181 S HN 0.998 nan 8.310 nan 0.000 0.461 182 D N 1.390 122.002 120.400 0.353 0.000 2.462 182 D HA 0.539 5.179 4.640 0.000 0.000 0.245 182 D C -2.254 173.935 176.300 -0.185 0.000 1.122 182 D CA -2.254 51.784 54.000 0.063 0.000 0.864 182 D CB 1.851 42.639 40.800 -0.018 0.000 1.098 182 D HN 0.245 nan 8.370 nan 0.000 0.541 183 P HA -0.010 nan 4.420 nan 0.000 0.251 183 P C 0.740 177.629 177.300 -0.685 0.000 1.251 183 P CA 0.287 62.813 63.100 -0.957 0.000 0.763 183 P CB 0.317 31.620 31.700 -0.662 0.000 1.067 184 Q N -0.795 118.672 119.800 -0.554 0.000 2.435 184 Q HA -0.063 4.277 4.340 0.000 0.000 0.207 184 Q C 0.955 176.710 176.000 -0.408 0.000 0.956 184 Q CA 1.299 56.811 55.803 -0.484 0.000 0.917 184 Q CB -0.524 27.894 28.738 -0.534 0.000 0.997 184 Q HN 0.466 nan 8.270 nan 0.000 0.497 185 H N -1.996 116.795 119.070 -0.465 0.000 2.893 185 H HA 0.205 4.761 4.556 0.000 0.000 0.270 185 H C -1.000 174.149 175.328 -0.299 0.000 1.095 185 H CA -0.337 55.427 56.048 -0.474 0.000 1.186 185 H CB 0.722 30.122 29.762 -0.604 0.000 1.562 185 H HN 0.123 nan 8.280 nan 0.000 0.536 186 Y N -0.389 119.727 120.300 -0.308 0.000 2.571 186 Y HA 0.478 5.028 4.550 0.000 0.000 0.341 186 Y C -1.118 174.654 175.900 -0.212 0.000 1.076 186 Y CA -1.417 56.523 58.100 -0.267 0.000 1.029 186 Y CB 1.374 39.550 38.460 -0.473 0.000 1.308 186 Y HN 0.052 nan 8.280 nan 0.000 0.461 187 E N 1.571 121.774 120.200 0.005 0.000 2.433 187 E HA 0.694 5.044 4.350 0.000 0.000 0.273 187 E C 0.069 176.672 176.600 0.005 0.000 0.950 187 E CA -0.973 55.395 56.400 -0.053 0.000 0.796 187 E CB 2.144 31.812 29.700 -0.052 0.000 1.330 187 E HN 1.577 nan 8.360 nan 0.000 0.455 188 G N 0.859 109.652 108.800 -0.011 0.000 2.752 188 G HA2 -0.280 3.681 3.960 0.000 0.000 0.234 188 G HA3 -0.280 3.681 3.960 0.000 0.000 0.234 188 G C -0.872 174.003 174.900 -0.042 0.000 1.367 188 G CA 0.082 45.182 45.100 0.001 0.000 0.879 188 G HN 0.784 nan 8.290 nan 0.000 0.563 189 N N -1.708 116.935 118.700 -0.095 0.000 2.469 189 N HA 0.628 5.368 4.740 0.000 0.000 0.286 189 N C -0.330 174.865 175.510 -0.525 0.000 1.275 189 N CA -0.967 51.960 53.050 -0.204 0.000 0.790 189 N CB 1.299 39.756 38.487 -0.050 0.000 1.446 189 N HN 0.354 nan 8.380 nan 0.000 0.501 190 F N 0.748 120.419 119.950 -0.464 0.000 2.539 190 F HA 0.078 4.605 4.527 0.000 0.000 0.340 190 F C 0.291 175.475 175.800 -1.026 0.000 1.185 190 F CA 0.676 58.239 58.000 -0.730 0.000 1.333 190 F CB 0.364 38.804 39.000 -0.933 0.000 1.152 190 F HN 0.377 nan 8.300 nan 0.000 0.602 191 H N 0.797 119.845 119.070 -0.036 0.000 2.970 191 H HA 0.283 4.839 4.556 0.000 0.000 0.315 191 H C -1.462 173.893 175.328 0.045 0.000 0.992 191 H CA -0.635 55.441 56.048 0.046 0.000 1.363 191 H CB 0.596 30.458 29.762 0.166 0.000 1.532 191 H HN 0.428 nan 8.280 nan 0.000 0.514 192 Y N 2.840 123.259 120.300 0.199 0.000 2.313 192 Y HA 0.352 4.902 4.550 0.000 0.000 0.332 192 Y C -0.011 175.957 175.900 0.113 0.000 1.071 192 Y CA -0.713 57.438 58.100 0.086 0.000 1.169 192 Y CB 0.762 39.230 38.460 0.014 0.000 1.192 192 Y HN 0.425 nan 8.280 nan 0.000 0.487 193 I N 3.585 124.301 120.570 0.244 0.000 2.433 193 I HA 0.262 4.433 4.170 0.000 0.000 0.292 193 I C -0.629 175.567 176.117 0.131 0.000 1.001 193 I CA -0.662 60.748 61.300 0.182 0.000 1.119 193 I CB 1.411 39.526 38.000 0.191 0.000 1.289 193 I HN 0.597 nan 8.210 nan 0.000 0.438 194 N N 4.755 123.513 118.700 0.096 0.000 2.467 194 N HA 0.420 5.160 4.740 0.000 0.000 0.262 194 N C -0.712 174.838 175.510 0.067 0.000 1.234 194 N CA -0.582 52.508 53.050 0.066 0.000 0.952 194 N CB 0.391 38.899 38.487 0.035 0.000 1.158 194 N HN 0.309 nan 8.380 nan 0.000 0.463 195 L N 1.072 122.330 121.223 0.058 0.000 2.439 195 L HA 0.182 4.522 4.340 0.000 0.000 0.269 195 L C 1.317 178.184 176.870 -0.005 0.000 1.179 195 L CA 0.454 55.319 54.840 0.041 0.000 0.828 195 L CB 0.398 42.451 42.059 -0.009 0.000 1.106 195 L HN 0.645 nan 8.230 nan 0.000 0.467 196 I N 1.598 122.162 120.570 -0.009 0.000 2.928 196 I HA -0.077 4.093 4.170 0.000 0.000 0.266 196 I C 0.376 176.458 176.117 -0.058 0.000 1.234 196 I CA 0.548 61.834 61.300 -0.023 0.000 1.483 196 I CB -0.237 37.761 38.000 -0.004 0.000 1.097 196 I HN 0.622 nan 8.210 nan 0.000 0.455 197 K N -0.466 119.869 120.400 -0.109 0.000 2.607 197 K HA 0.317 4.637 4.320 0.000 0.000 0.287 197 K C -1.082 175.351 176.600 -0.278 0.000 0.996 197 K CA -0.660 55.536 56.287 -0.151 0.000 0.876 197 K CB 0.751 33.173 32.500 -0.130 0.000 1.496 197 K HN -0.344 nan 8.250 nan 0.000 0.415 198 T N -0.116 114.237 114.554 -0.335 0.000 2.907 198 T HA 0.632 4.983 4.350 0.000 0.000 0.284 198 T C 0.840 175.154 174.700 -0.644 0.000 1.004 198 T CA 0.731 62.455 62.100 -0.628 0.000 1.063 198 T CB 1.133 69.692 68.868 -0.516 0.000 0.992 198 T HN 0.904 nan 8.240 nan 0.000 0.483 199 G N 1.078 109.190 108.800 -1.147 0.000 2.705 199 G HA2 -0.078 3.883 3.960 0.000 0.000 0.193 199 G HA3 -0.078 3.883 3.960 0.000 0.000 0.193 199 G C -0.335 174.265 174.900 -0.500 0.000 1.015 199 G CA -0.194 44.517 45.100 -0.648 0.000 0.743 199 G HN 0.780 nan 8.290 nan 0.000 0.476 200 V N 0.155 119.727 119.914 -0.570 0.000 2.841 200 V HA 0.554 4.674 4.120 0.000 0.000 0.310 200 V C -0.795 175.280 176.094 -0.031 0.000 1.090 200 V CA -0.744 61.475 62.300 -0.134 0.000 0.930 200 V CB 1.937 33.733 31.823 -0.044 0.000 1.014 200 V HN 0.316 nan 8.190 nan 0.000 0.425 201 W N 3.577 125.051 121.300 0.290 0.000 1.836 201 W HA 0.528 5.189 4.660 0.000 0.000 0.449 201 W C 0.406 177.024 176.519 0.165 0.000 0.787 201 W CA 0.056 57.565 57.345 0.273 0.000 1.729 201 W CB 0.388 29.991 29.460 0.238 0.000 1.802 201 W HN 0.548 nan 8.180 nan 0.000 0.257 202 Q N 3.171 123.128 119.800 0.262 0.000 2.372 202 Q HA 0.698 5.038 4.340 0.000 0.000 0.273 202 Q C -0.504 175.569 176.000 0.122 0.000 1.078 202 Q CA -0.710 55.188 55.803 0.158 0.000 0.806 202 Q CB 1.888 30.678 28.738 0.087 0.000 1.332 202 Q HN 0.445 nan 8.270 nan 0.000 0.435 203 I N -1.734 118.894 120.570 0.097 0.000 3.279 203 I HA 0.564 4.734 4.170 0.000 0.000 0.315 203 I C -1.228 174.913 176.117 0.039 0.000 1.187 203 I CA -1.255 60.088 61.300 0.073 0.000 0.953 203 I CB 2.306 40.362 38.000 0.094 0.000 1.279 203 I HN 0.532 nan 8.210 nan 0.000 0.465 204 Q N 2.299 122.113 119.800 0.023 0.000 2.256 204 Q HA 0.562 4.902 4.340 0.000 0.000 0.257 204 Q C -1.362 174.618 176.000 -0.033 0.000 0.936 204 Q CA -0.837 54.966 55.803 0.001 0.000 0.903 204 Q CB 2.182 30.918 28.738 -0.003 0.000 1.263 204 Q HN 0.723 nan 8.270 nan 0.000 0.440 205 M N 4.296 123.866 119.600 -0.050 0.000 2.311 205 M HA 0.358 4.838 4.480 0.000 0.000 0.325 205 M C -1.420 174.819 176.300 -0.102 0.000 1.061 205 M CA -0.622 54.615 55.300 -0.104 0.000 0.957 205 M CB 0.943 33.457 32.600 -0.143 0.000 1.646 205 M HN 0.347 nan 8.290 nan 0.000 0.434 206 K N 3.573 123.881 120.400 -0.154 0.000 2.920 206 K HA 0.642 4.962 4.320 0.000 0.000 0.175 206 K C -0.937 175.647 176.600 -0.027 0.000 1.099 206 K CA -0.403 55.827 56.287 -0.096 0.000 0.939 206 K CB 0.372 32.818 32.500 -0.090 0.000 1.148 206 K HN 0.875 nan 8.250 nan 0.000 0.613 207 G N 0.619 109.402 108.800 -0.027 0.000 2.873 207 G HA2 0.078 4.038 3.960 0.000 0.000 0.507 207 G HA3 0.078 4.038 3.960 0.000 0.000 0.507 207 G C -1.751 173.100 174.900 -0.083 0.000 1.440 207 G CA -0.758 44.342 45.100 0.000 0.000 1.016 207 G HN 0.193 nan 8.290 nan 0.000 0.615 208 V N 1.803 121.629 119.914 -0.146 0.000 2.581 208 V HA 0.869 4.990 4.120 0.000 0.000 0.303 208 V C 0.563 176.544 176.094 -0.189 0.000 1.041 208 V CA -0.027 62.105 62.300 -0.281 0.000 0.907 208 V CB 2.075 33.689 31.823 -0.347 0.000 0.994 208 V HN 1.612 nan 8.190 nan 0.000 0.442 209 S N 3.403 118.964 115.700 -0.232 0.000 2.707 209 S HA 0.619 5.089 4.470 0.000 0.000 0.303 209 S C -0.954 173.553 174.600 -0.155 0.000 1.132 209 S CA -0.679 57.432 58.200 -0.148 0.000 1.046 209 S CB 1.385 64.513 63.200 -0.120 0.000 1.004 209 S HN 0.361 nan 8.310 nan 0.000 0.483 210 V N 4.617 124.466 119.914 -0.108 0.000 2.455 210 V HA 0.596 4.716 4.120 0.000 0.000 0.273 210 V C 1.518 177.581 176.094 -0.053 0.000 1.045 210 V CA 1.391 63.638 62.300 -0.088 0.000 0.976 210 V CB 0.047 31.833 31.823 -0.062 0.000 0.993 210 V HN 1.484 nan 8.190 nan 0.000 0.475 211 G N 5.564 114.345 108.800 -0.032 0.000 2.611 211 G HA2 -0.337 3.623 3.960 0.000 0.000 0.301 211 G HA3 -0.337 3.623 3.960 0.000 0.000 0.301 211 G C 1.095 175.974 174.900 -0.035 0.000 1.233 211 G CA 0.613 45.702 45.100 -0.018 0.000 0.993 211 G HN 1.280 nan 8.290 nan 0.000 0.553 212 S N -0.403 115.280 115.700 -0.028 0.000 2.527 212 S HA 0.427 4.897 4.470 0.000 0.000 0.222 212 S C 0.873 175.449 174.600 -0.041 0.000 0.985 212 S CA 1.249 59.429 58.200 -0.034 0.000 0.921 212 S CB -0.069 63.116 63.200 -0.025 0.000 0.772 212 S HN 2.107 nan 8.310 nan 0.000 0.529 213 S N 0.708 116.384 115.700 -0.040 0.000 2.619 213 S HA 0.413 4.883 4.470 0.000 0.000 0.280 213 S C -0.585 173.992 174.600 -0.039 0.000 1.150 213 S CA -0.800 57.378 58.200 -0.037 0.000 0.978 213 S CB 1.112 64.297 63.200 -0.026 0.000 1.041 213 S HN 0.067 nan 8.310 nan 0.000 0.485 214 T N 4.127 118.657 114.554 -0.039 0.000 2.741 214 T HA 0.011 4.361 4.350 0.000 0.000 0.237 214 T C 1.080 175.769 174.700 -0.019 0.000 1.065 214 T CA 0.065 62.145 62.100 -0.034 0.000 1.560 214 T CB -0.812 68.044 68.868 -0.020 0.000 1.071 214 T HN 0.499 nan 8.240 nan 0.000 0.542 215 L N 2.815 124.025 121.223 -0.022 0.000 2.376 215 L HA 0.240 4.580 4.340 0.000 0.000 0.219 215 L C 0.784 177.665 176.870 0.018 0.000 1.133 215 L CA 1.411 56.249 54.840 -0.003 0.000 0.816 215 L CB -0.397 41.659 42.059 -0.005 0.000 0.933 215 L HN 0.578 nan 8.230 nan 0.000 0.449 216 L N -3.631 117.603 121.223 0.018 0.000 2.600 216 L HA 0.200 4.540 4.340 0.000 0.000 0.257 216 L C 0.415 177.319 176.870 0.056 0.000 1.048 216 L CA -0.987 53.892 54.840 0.065 0.000 0.869 216 L CB 1.870 44.013 42.059 0.141 0.000 1.482 216 L HN -0.180 nan 8.230 nan 0.000 0.408 217 c N 1.357 120.027 118.600 0.117 0.000 4.092 217 c HA -0.153 4.418 4.570 0.000 0.000 0.297 217 c C 1.923 176.040 174.090 0.045 0.000 1.475 217 c CA 0.998 57.387 56.329 0.099 0.000 2.043 217 c CB -1.575 40.968 42.510 0.055 0.000 1.289 217 c HN 0.994 nan 8.230 nan 0.000 0.755 218 E N -0.816 119.410 120.200 0.043 0.000 2.338 218 E HA -0.154 4.196 4.350 0.000 0.000 0.197 218 E C 1.173 177.792 176.600 0.033 0.000 1.007 218 E CA 1.466 57.886 56.400 0.033 0.000 0.849 218 E CB -0.381 29.335 29.700 0.027 0.000 0.774 218 E HN 0.853 nan 8.360 nan 0.000 0.506 219 D N 0.714 121.137 120.400 0.038 0.000 2.388 219 D HA 0.171 4.811 4.640 0.000 0.000 0.221 219 D C -0.039 176.280 176.300 0.031 0.000 1.133 219 D CA 0.492 54.512 54.000 0.033 0.000 0.831 219 D CB 0.303 41.123 40.800 0.033 0.000 0.962 219 D HN 0.291 nan 8.370 nan 0.000 0.502 220 G N 1.495 110.312 108.800 0.028 0.000 3.292 220 G HA2 -0.174 3.786 3.960 0.000 0.000 0.636 220 G HA3 -0.174 3.786 3.960 0.000 0.000 0.636 220 G C 0.305 175.230 174.900 0.042 0.000 1.069 220 G CA -0.283 44.828 45.100 0.018 0.000 0.890 220 G HN 0.351 nan 8.290 nan 0.000 0.427 221 c N 1.699 120.329 118.600 0.049 0.000 2.656 221 c HA 0.974 5.544 4.570 0.000 0.000 0.404 221 c C 0.746 174.883 174.090 0.077 0.000 1.423 221 c CA -1.428 54.962 56.329 0.102 0.000 1.784 221 c CB 0.921 43.557 42.510 0.210 0.000 2.093 221 c HN 0.902 nan 8.230 nan 0.000 0.492 222 L N 0.941 122.238 121.223 0.124 0.000 2.331 222 L HA 0.775 5.115 4.340 0.000 0.000 0.268 222 L C 0.213 177.160 176.870 0.128 0.000 1.015 222 L CA -0.490 54.408 54.840 0.096 0.000 0.807 222 L CB 1.510 43.624 42.059 0.091 0.000 1.293 222 L HN 1.032 nan 8.230 nan 0.000 0.451 223 A N 1.808 124.678 122.820 0.084 0.000 2.442 223 A HA 0.474 4.794 4.320 0.000 0.000 0.284 223 A C -1.103 176.531 177.584 0.082 0.000 1.058 223 A CA -0.398 51.684 52.037 0.075 0.000 0.738 223 A CB 0.963 19.926 19.000 -0.063 0.000 1.242 223 A HN 0.641 nan 8.150 nan 0.000 0.421 224 L N 3.028 124.317 121.223 0.109 0.000 2.416 224 L HA 0.381 4.722 4.340 0.000 0.000 0.272 224 L C -0.591 176.348 176.870 0.115 0.000 1.161 224 L CA -0.282 54.638 54.840 0.133 0.000 0.845 224 L CB 1.047 43.186 42.059 0.133 0.000 1.119 224 L HN 0.455 nan 8.230 nan 0.000 0.464 225 V N 4.429 124.446 119.914 0.171 0.000 2.304 225 V HA 0.145 4.265 4.120 0.000 0.000 0.269 225 V C -0.514 175.674 176.094 0.155 0.000 1.036 225 V CA -0.315 62.069 62.300 0.140 0.000 0.840 225 V CB 1.261 33.180 31.823 0.159 0.000 1.036 225 V HN 0.638 nan 8.190 nan 0.000 0.466 226 D N 3.152 123.596 120.400 0.074 0.000 2.479 226 D HA 0.211 4.851 4.640 0.000 0.000 0.247 226 D C 1.539 177.812 176.300 -0.046 0.000 1.119 226 D CA 0.062 54.077 54.000 0.024 0.000 0.922 226 D CB 1.355 42.187 40.800 0.054 0.000 1.014 226 D HN 0.627 nan 8.370 nan 0.000 0.510 227 T N -0.368 114.065 114.554 -0.202 0.000 2.849 227 T HA -0.094 4.256 4.350 0.000 0.000 0.270 227 T C 1.576 176.280 174.700 0.007 0.000 1.066 227 T CA 0.698 62.639 62.100 -0.266 0.000 1.130 227 T CB -0.070 68.273 68.868 -0.876 0.000 0.864 227 T HN 0.294 nan 8.240 nan 0.000 0.481 228 G N 0.676 109.457 108.800 -0.032 0.000 3.562 228 G HA2 0.589 4.549 3.960 0.000 0.000 0.279 228 G HA3 0.589 4.549 3.960 0.000 0.000 0.279 228 G C -0.023 174.870 174.900 -0.010 0.000 1.314 228 G CA -0.108 44.976 45.100 -0.026 0.000 1.189 228 G HN 0.843 nan 8.290 nan 0.000 0.562 229 A N -0.395 122.443 122.820 0.030 0.000 2.381 229 A HA 0.651 4.971 4.320 0.000 0.000 0.299 229 A C 0.952 178.521 177.584 -0.026 0.000 1.049 229 A CA -0.288 51.755 52.037 0.011 0.000 0.715 229 A CB 1.281 20.306 19.000 0.041 0.000 1.222 229 A HN 0.161 nan 8.150 nan 0.000 0.428 230 S N 0.807 116.390 115.700 -0.195 0.000 2.428 230 S HA 0.044 4.515 4.470 0.000 0.000 0.230 230 S C 0.385 174.723 174.600 -0.436 0.000 1.014 230 S CA 1.240 59.211 58.200 -0.381 0.000 0.957 230 S CB -0.319 62.431 63.200 -0.751 0.000 0.784 230 S HN 0.687 nan 8.310 nan 0.000 0.499 231 Y N 0.031 120.384 120.300 0.088 0.000 2.699 231 Y HA 0.599 5.149 4.550 0.000 0.000 0.326 231 Y C 0.338 176.310 175.900 0.119 0.000 1.141 231 Y CA -2.293 55.866 58.100 0.099 0.000 1.246 231 Y CB 0.282 38.744 38.460 0.003 0.000 1.426 231 Y HN -0.064 nan 8.280 nan 0.000 0.559 232 I N 1.236 122.021 120.570 0.358 0.000 2.428 232 I HA 0.440 4.610 4.170 0.000 0.000 0.296 232 I C -0.483 175.814 176.117 0.299 0.000 0.985 232 I CA -0.284 61.164 61.300 0.246 0.000 1.260 232 I CB 1.291 39.422 38.000 0.217 0.000 1.389 232 I HN 0.647 nan 8.210 nan 0.000 0.484 233 S N 3.549 119.410 115.700 0.269 0.000 2.541 233 S HA 0.877 5.347 4.470 0.000 0.000 0.271 233 S C -0.655 173.922 174.600 -0.038 0.000 1.133 233 S CA -0.731 57.566 58.200 0.162 0.000 0.876 233 S CB 2.066 65.361 63.200 0.157 0.000 1.105 233 S HN 0.832 nan 8.310 nan 0.000 0.470 234 G N 0.711 109.228 108.800 -0.471 0.000 2.730 234 G HA2 0.671 4.631 3.960 0.000 0.000 0.289 234 G HA3 0.671 4.631 3.960 0.000 0.000 0.289 234 G C -0.388 174.148 174.900 -0.607 0.000 1.341 234 G CA -0.580 43.795 45.100 -1.208 0.000 0.932 234 G HN 1.322 nan 8.290 nan 0.000 0.481 235 S N -0.920 114.447 115.700 -0.555 0.000 2.584 235 S HA 0.215 4.685 4.470 0.000 0.000 0.270 235 S C 1.727 176.203 174.600 -0.208 0.000 1.346 235 S CA 0.517 58.558 58.200 -0.264 0.000 1.018 235 S CB 0.984 64.069 63.200 -0.192 0.000 0.899 235 S HN 0.992 nan 8.310 nan 0.000 0.542 236 T N 0.415 114.906 114.554 -0.104 0.000 2.803 236 T HA -0.157 4.193 4.350 0.000 0.000 0.269 236 T C 1.816 176.481 174.700 -0.057 0.000 1.052 236 T CA 1.540 63.606 62.100 -0.056 0.000 1.136 236 T CB -0.976 67.877 68.868 -0.024 0.000 0.864 236 T HN 0.621 nan 8.240 nan 0.000 0.467 237 S N 2.428 118.090 115.700 -0.062 0.000 2.336 237 S HA -0.087 4.383 4.470 0.000 0.000 0.214 237 S C 2.489 177.051 174.600 -0.062 0.000 1.032 237 S CA 1.130 59.304 58.200 -0.042 0.000 1.001 237 S CB -0.887 62.298 63.200 -0.025 0.000 0.953 237 S HN 0.547 nan 8.310 nan 0.000 0.430 238 S N 1.734 117.377 115.700 -0.094 0.000 2.402 238 S HA -0.066 4.404 4.470 0.000 0.000 0.233 238 S C 1.768 176.317 174.600 -0.085 0.000 1.030 238 S CA 0.997 59.165 58.200 -0.053 0.000 1.003 238 S CB -0.508 62.654 63.200 -0.063 0.000 0.813 238 S HN 0.286 nan 8.310 nan 0.000 0.477 239 I N 1.725 122.170 120.570 -0.208 0.000 2.163 239 I HA -0.111 4.060 4.170 0.000 0.000 0.240 239 I C 2.449 178.461 176.117 -0.175 0.000 1.081 239 I CA 1.336 62.516 61.300 -0.200 0.000 1.353 239 I CB -1.328 36.553 38.000 -0.197 0.000 1.054 239 I HN 0.359 nan 8.210 nan 0.000 0.407 240 E N 0.541 120.678 120.200 -0.105 0.000 2.130 240 E HA -0.303 4.047 4.350 0.000 0.000 0.196 240 E C 2.068 178.626 176.600 -0.070 0.000 0.998 240 E CA 1.654 58.011 56.400 -0.072 0.000 0.806 240 E CB -0.065 29.634 29.700 -0.002 0.000 0.738 240 E HN 0.204 nan 8.360 nan 0.000 0.459 241 K N 0.670 121.045 120.400 -0.042 0.000 2.228 241 K HA -0.079 4.242 4.320 0.000 0.000 0.202 241 K C 1.877 178.457 176.600 -0.032 0.000 1.051 241 K CA 0.393 56.667 56.287 -0.022 0.000 0.960 241 K CB -0.144 32.358 32.500 0.003 0.000 0.743 241 K HN 0.030 nan 8.250 nan 0.000 0.458 242 L N 0.469 121.668 121.223 -0.039 0.000 1.994 242 L HA -0.085 4.255 4.340 0.000 0.000 0.208 242 L C 1.828 178.634 176.870 -0.108 0.000 1.071 242 L CA 1.892 56.705 54.840 -0.046 0.000 0.745 242 L CB -0.840 41.214 42.059 -0.007 0.000 0.892 242 L HN 0.302 nan 8.230 nan 0.000 0.431 243 M N -0.440 119.040 119.600 -0.200 0.000 2.175 243 M HA -0.165 4.315 4.480 0.000 0.000 0.264 243 M C 2.068 178.308 176.300 -0.100 0.000 1.063 243 M CA 1.227 56.376 55.300 -0.252 0.000 1.119 243 M CB -0.970 31.257 32.600 -0.621 0.000 1.377 243 M HN 0.334 nan 8.290 nan 0.000 0.415 244 E N 0.447 120.610 120.200 -0.062 0.000 2.038 244 E HA -0.188 4.163 4.350 0.000 0.000 0.195 244 E C 2.094 178.689 176.600 -0.009 0.000 1.000 244 E CA 1.540 57.931 56.400 -0.015 0.000 0.803 244 E CB -0.203 29.493 29.700 -0.007 0.000 0.750 244 E HN 0.510 nan 8.360 nan 0.000 0.448 245 A N 1.423 124.232 122.820 -0.018 0.000 1.883 245 A HA -0.184 4.137 4.320 0.000 0.000 0.217 245 A C 2.224 179.808 177.584 -0.000 0.000 1.186 245 A CA 1.257 53.289 52.037 -0.009 0.000 0.624 245 A CB -0.652 18.338 19.000 -0.017 0.000 0.822 245 A HN 0.141 nan 8.150 nan 0.000 0.444 246 L N -2.036 119.183 121.223 -0.007 0.000 2.156 246 L HA 0.081 4.421 4.340 0.000 0.000 0.208 246 L C 1.833 178.726 176.870 0.038 0.000 1.095 246 L CA 0.978 55.833 54.840 0.026 0.000 0.770 246 L CB -0.624 41.454 42.059 0.032 0.000 0.914 246 L HN 0.675 nan 8.230 nan 0.000 0.439 247 G N -0.243 108.575 108.800 0.030 0.000 2.138 247 G HA2 -0.155 3.805 3.960 0.000 0.000 0.193 247 G HA3 -0.155 3.805 3.960 0.000 0.000 0.193 247 G C 0.239 175.177 174.900 0.062 0.000 0.998 247 G CA -0.066 45.059 45.100 0.042 0.000 0.668 247 G HN 0.504 nan 8.290 nan 0.000 0.516 248 A N -0.535 122.329 122.820 0.073 0.000 2.322 248 A HA 0.845 5.165 4.320 0.000 0.000 0.269 248 A C 0.397 178.089 177.584 0.180 0.000 1.094 248 A CA 0.267 52.381 52.037 0.128 0.000 0.807 248 A CB 0.800 19.884 19.000 0.139 0.000 1.047 248 A HN 0.320 nan 8.150 nan 0.000 0.487 249 K N 0.215 120.726 120.400 0.185 0.000 2.303 249 K HA 0.516 4.836 4.320 0.000 0.000 0.233 249 K C -0.374 176.271 176.600 0.075 0.000 1.046 249 K CA -0.554 55.814 56.287 0.135 0.000 0.895 249 K CB 0.965 33.500 32.500 0.059 0.000 1.220 249 K HN 0.592 nan 8.250 nan 0.000 0.470 250 K N 1.544 121.882 120.400 -0.104 0.000 2.367 250 K HA 0.245 4.565 4.320 0.000 0.000 0.263 250 K C -0.823 175.625 176.600 -0.253 0.000 1.000 250 K CA -0.631 55.425 56.287 -0.385 0.000 0.891 250 K CB 0.574 32.789 32.500 -0.474 0.000 1.117 250 K HN 0.524 nan 8.250 nan 0.000 0.443 251 R N 4.732 125.110 120.500 -0.204 0.000 3.956 251 R HA 0.152 4.492 4.340 0.000 0.000 0.237 251 R C 0.611 176.802 176.300 -0.180 0.000 1.552 251 R CA -0.671 55.353 56.100 -0.127 0.000 1.529 251 R CB 0.124 30.400 30.300 -0.040 0.000 1.376 251 R HN 0.690 nan 8.270 nan 0.000 0.733 252 L N 0.001 121.041 121.223 -0.305 0.000 3.412 252 L HA -0.367 3.973 4.340 0.000 0.000 0.253 252 L C 0.272 176.711 176.870 -0.718 0.000 4.367 252 L CA 2.085 56.617 54.840 -0.513 0.000 0.793 252 L CB -1.221 40.515 42.059 -0.539 0.000 3.488 252 L HN 0.590 nan 8.230 nan 0.000 0.786 253 F N 0.268 120.108 119.950 -0.183 0.000 2.695 253 F HA 0.292 4.819 4.527 0.000 0.000 0.303 253 F C 0.551 176.098 175.800 -0.422 0.000 1.091 253 F CA 0.124 57.995 58.000 -0.215 0.000 1.300 253 F CB 0.293 39.257 39.000 -0.060 0.000 1.071 253 F HN 0.513 nan 8.300 nan 0.000 0.578 254 D N -3.018 117.212 120.400 -0.283 0.000 2.671 254 D HA 0.200 4.840 4.640 0.000 0.000 0.273 254 D C -1.376 174.728 176.300 -0.326 0.000 1.264 254 D CA -0.805 53.046 54.000 -0.249 0.000 0.788 254 D CB 0.578 41.452 40.800 0.123 0.000 1.324 254 D HN -0.204 nan 8.370 nan 0.000 0.424 255 Y N -0.761 119.535 120.300 -0.006 0.000 2.376 255 Y HA 0.656 5.206 4.550 0.000 0.000 0.325 255 Y C 0.241 176.169 175.900 0.048 0.000 1.199 255 Y CA -0.715 57.393 58.100 0.013 0.000 1.206 255 Y CB 1.841 40.314 38.460 0.021 0.000 1.229 255 Y HN 0.269 nan 8.280 nan 0.000 0.480 256 V N 1.973 122.002 119.914 0.191 0.000 3.141 256 V HA 0.725 4.845 4.120 0.000 0.000 0.312 256 V C -1.213 174.958 176.094 0.129 0.000 1.157 256 V CA -0.790 61.590 62.300 0.132 0.000 1.041 256 V CB 2.684 34.552 31.823 0.075 0.000 1.071 256 V HN 0.528 nan 8.190 nan 0.000 0.441 257 V N 1.927 121.901 119.914 0.101 0.000 3.188 257 V HA 0.521 4.641 4.120 0.000 0.000 0.305 257 V C -1.012 175.118 176.094 0.061 0.000 1.232 257 V CA -0.988 61.362 62.300 0.084 0.000 1.043 257 V CB 2.841 34.718 31.823 0.090 0.000 1.068 257 V HN 0.868 nan 8.190 nan 0.000 0.439 258 K N 2.068 122.499 120.400 0.052 0.000 2.349 258 K HA 0.200 4.520 4.320 0.000 0.000 0.288 258 K C 0.884 177.508 176.600 0.040 0.000 1.058 258 K CA -0.263 56.049 56.287 0.042 0.000 0.953 258 K CB 0.707 33.231 32.500 0.040 0.000 0.997 258 K HN 0.789 nan 8.250 nan 0.000 0.477 259 c N 2.475 121.095 118.600 0.032 0.000 2.401 259 c HA -0.182 4.388 4.570 0.000 0.000 0.276 259 c C 2.208 176.325 174.090 0.045 0.000 1.233 259 c CA 1.410 57.750 56.329 0.018 0.000 1.753 259 c CB -1.369 41.139 42.510 -0.003 0.000 2.029 259 c HN 0.969 nan 8.230 nan 0.000 0.478 260 N N 1.177 119.921 118.700 0.073 0.000 2.334 260 N HA -0.223 4.518 4.740 0.000 0.000 0.187 260 N C 1.249 176.806 175.510 0.078 0.000 1.016 260 N CA 1.308 54.418 53.050 0.099 0.000 0.879 260 N CB -0.458 38.074 38.487 0.075 0.000 0.965 260 N HN 0.669 nan 8.380 nan 0.000 0.438 261 E N 0.596 120.829 120.200 0.055 0.000 2.299 261 E HA -0.016 4.334 4.350 0.000 0.000 0.193 261 E C 2.262 178.884 176.600 0.036 0.000 0.998 261 E CA 0.398 56.826 56.400 0.046 0.000 0.851 261 E CB -0.104 29.623 29.700 0.044 0.000 0.795 261 E HN 0.529 nan 8.360 nan 0.000 0.492 262 G N 3.046 111.860 108.800 0.024 0.000 2.553 262 G HA2 -0.246 3.715 3.960 0.000 0.000 0.218 262 G HA3 -0.246 3.715 3.960 0.000 0.000 0.218 262 G C -0.636 174.239 174.900 -0.043 0.000 1.195 262 G CA 0.800 45.886 45.100 -0.023 0.000 0.779 262 G HN 0.276 nan 8.290 nan 0.000 0.577 263 P HA 0.083 nan 4.420 nan 0.000 0.259 263 P C 0.583 177.888 177.300 0.008 0.000 1.307 263 P CA 1.063 64.177 63.100 0.024 0.000 0.768 263 P CB 0.289 32.063 31.700 0.124 0.000 1.199 264 T N -1.107 113.449 114.554 0.004 0.000 2.989 264 T HA 0.151 4.501 4.350 0.000 0.000 0.250 264 T C 0.567 175.278 174.700 0.018 0.000 0.981 264 T CA -0.205 61.903 62.100 0.013 0.000 0.980 264 T CB -0.123 68.759 68.868 0.024 0.000 1.133 264 T HN -0.048 nan 8.240 nan 0.000 0.489 265 L N 4.637 125.871 121.223 0.019 0.000 2.615 265 L HA 0.126 4.467 4.340 0.000 0.000 0.284 265 L C -1.796 175.144 176.870 0.116 0.000 1.237 265 L CA -0.767 54.122 54.840 0.083 0.000 0.905 265 L CB -0.195 41.931 42.059 0.113 0.000 1.149 265 L HN 0.109 nan 8.230 nan 0.000 0.499 266 P HA -0.009 nan 4.420 nan 0.000 0.267 266 P C -0.909 176.493 177.300 0.170 0.000 1.200 266 P CA -0.516 62.647 63.100 0.104 0.000 0.772 266 P CB 0.453 32.190 31.700 0.061 0.000 0.855 267 D N 1.861 122.327 120.400 0.109 0.000 2.533 267 D HA 0.049 4.689 4.640 0.000 0.000 0.236 267 D C 0.588 176.938 176.300 0.084 0.000 1.137 267 D CA 0.622 54.697 54.000 0.125 0.000 0.867 267 D CB -0.009 40.823 40.800 0.054 0.000 1.170 267 D HN 0.375 nan 8.370 nan 0.000 0.474 268 I N -1.087 119.518 120.570 0.057 0.000 2.525 268 I HA 0.518 4.688 4.170 0.000 0.000 0.301 268 I C -0.797 175.146 176.117 -0.290 0.000 0.992 268 I CA -0.324 60.873 61.300 -0.172 0.000 1.162 268 I CB 1.618 39.418 38.000 -0.334 0.000 1.332 268 I HN 0.066 nan 8.210 nan 0.000 0.458 269 S N 5.381 120.834 115.700 -0.411 0.000 2.526 269 S HA 0.593 5.063 4.470 0.000 0.000 0.293 269 S C -0.933 173.311 174.600 -0.594 0.000 1.092 269 S CA -0.390 57.586 58.200 -0.373 0.000 0.980 269 S CB 1.258 64.374 63.200 -0.140 0.000 1.048 269 S HN 0.490 nan 8.310 nan 0.000 0.483 270 F N 2.276 122.252 119.950 0.043 0.000 2.385 270 F HA 0.279 4.806 4.527 0.000 0.000 0.360 270 F C 0.828 176.678 175.800 0.084 0.000 1.122 270 F CA -0.585 57.397 58.000 -0.030 0.000 1.090 270 F CB 0.713 39.674 39.000 -0.065 0.000 1.150 270 F HN 0.690 nan 8.300 nan 0.000 0.472 271 H N 5.136 124.236 119.070 0.050 0.000 2.483 271 H HA 0.366 4.922 4.556 0.000 0.000 0.224 271 H C -0.578 174.792 175.328 0.071 0.000 1.690 271 H CA -0.679 55.389 56.048 0.033 0.000 1.217 271 H CB -0.490 29.251 29.762 -0.035 0.000 1.619 271 H HN 0.536 nan 8.280 nan 0.000 0.528 272 L N 1.895 123.197 121.223 0.132 0.000 2.462 272 L HA 0.154 4.494 4.340 0.000 0.000 0.272 272 L C 1.212 178.140 176.870 0.096 0.000 1.166 272 L CA -0.009 54.875 54.840 0.073 0.000 0.880 272 L CB 0.508 42.622 42.059 0.093 0.000 1.142 272 L HN 0.708 nan 8.230 nan 0.000 0.473 273 G N 3.123 111.905 108.800 -0.030 0.000 2.919 273 G HA2 0.092 4.052 3.960 0.000 0.000 0.332 273 G HA3 0.092 4.052 3.960 0.000 0.000 0.332 273 G C 0.961 175.903 174.900 0.069 0.000 0.213 273 G CA 0.635 45.726 45.100 -0.015 0.000 1.223 273 G HN 1.210 nan 8.290 nan 0.000 0.304 274 G N 2.237 111.075 108.800 0.063 0.000 3.626 274 G HA2 -0.205 3.755 3.960 0.000 0.000 0.241 274 G HA3 -0.205 3.755 3.960 0.000 0.000 0.241 274 G C 0.598 175.537 174.900 0.066 0.000 1.824 274 G CA 0.382 45.531 45.100 0.082 0.000 1.511 274 G HN 0.851 nan 8.290 nan 0.000 0.600 275 K N 0.672 121.042 120.400 -0.049 0.000 2.419 275 K HA 0.632 4.952 4.320 0.000 0.000 0.246 275 K C -0.788 175.704 176.600 -0.179 0.000 1.037 275 K CA -0.488 55.646 56.287 -0.255 0.000 0.982 275 K CB 1.404 33.473 32.500 -0.717 0.000 1.283 275 K HN 0.227 nan 8.250 nan 0.000 0.500 276 E N 1.168 121.173 120.200 -0.325 0.000 2.593 276 E HA 0.162 4.512 4.350 0.000 0.000 0.232 276 E C -1.785 174.702 176.600 -0.189 0.000 1.026 276 E CA -0.306 56.006 56.400 -0.146 0.000 0.772 276 E CB -0.011 29.595 29.700 -0.157 0.000 1.310 276 E HN 0.301 nan 8.360 nan 0.000 0.413 277 Y N 2.022 122.337 120.300 0.024 0.000 2.335 277 Y HA 0.441 4.991 4.550 0.000 0.000 0.331 277 Y C 0.713 176.785 175.900 0.287 0.000 1.094 277 Y CA 0.172 58.301 58.100 0.047 0.000 1.253 277 Y CB 1.699 40.112 38.460 -0.078 0.000 1.203 277 Y HN 0.295 nan 8.280 nan 0.000 0.508 278 T N 4.903 119.759 114.554 0.503 0.000 3.172 278 T HA 0.471 4.822 4.350 0.000 0.000 0.320 278 T C -1.663 173.200 174.700 0.271 0.000 1.085 278 T CA -0.725 61.551 62.100 0.294 0.000 1.052 278 T CB 0.309 69.250 68.868 0.122 0.000 1.107 278 T HN 0.334 nan 8.240 nan 0.000 0.458 279 L N 5.596 126.984 121.223 0.276 0.000 2.264 279 L HA 0.487 4.827 4.340 0.000 0.000 0.289 279 L C 1.390 178.387 176.870 0.213 0.000 1.044 279 L CA -0.252 54.740 54.840 0.254 0.000 0.807 279 L CB 1.392 43.687 42.059 0.392 0.000 1.192 279 L HN 0.871 nan 8.230 nan 0.000 0.425 280 T N -1.128 113.486 114.554 0.101 0.000 2.698 280 T HA 0.120 4.470 4.350 0.000 0.000 0.295 280 T C 1.174 175.829 174.700 -0.075 0.000 1.007 280 T CA -0.111 62.015 62.100 0.044 0.000 0.980 280 T CB 0.370 69.234 68.868 -0.006 0.000 1.036 280 T HN 0.585 nan 8.240 nan 0.000 0.526 281 S N -0.906 114.640 115.700 -0.256 0.000 2.720 281 S HA 0.271 4.741 4.470 0.000 0.000 0.222 281 S C 1.623 175.960 174.600 -0.437 0.000 0.958 281 S CA -0.127 57.673 58.200 -0.666 0.000 0.943 281 S CB -0.812 62.084 63.200 -0.508 0.000 0.779 281 S HN 0.880 nan 8.310 nan 0.000 0.526 282 A N 3.008 125.685 122.820 -0.238 0.000 1.864 282 A HA 0.033 4.353 4.320 0.000 0.000 0.213 282 A C 1.905 179.375 177.584 -0.190 0.000 1.266 282 A CA 0.837 52.773 52.037 -0.170 0.000 0.612 282 A CB -0.788 18.157 19.000 -0.092 0.000 0.940 282 A HN 0.412 nan 8.150 nan 0.000 0.463 283 D N -0.235 120.096 120.400 -0.115 0.000 2.242 283 D HA -0.257 4.383 4.640 0.000 0.000 0.190 283 D C 1.500 177.796 176.300 -0.007 0.000 1.012 283 D CA 2.428 56.403 54.000 -0.042 0.000 0.875 283 D CB -0.593 40.227 40.800 0.034 0.000 0.922 283 D HN 0.816 nan 8.370 nan 0.000 0.448 284 Y N -0.837 119.423 120.300 -0.067 0.000 2.458 284 Y HA 0.460 5.010 4.550 0.000 0.000 0.256 284 Y C 0.162 175.933 175.900 -0.214 0.000 1.159 284 Y CA -0.573 57.471 58.100 -0.093 0.000 1.261 284 Y CB 0.172 38.648 38.460 0.027 0.000 1.119 284 Y HN -0.313 nan 8.280 nan 0.000 0.524 285 V N 1.589 121.292 119.914 -0.351 0.000 2.495 285 V HA 0.234 4.354 4.120 0.000 0.000 0.298 285 V C -0.764 175.119 176.094 -0.352 0.000 1.031 285 V CA -1.003 61.126 62.300 -0.284 0.000 0.871 285 V CB 1.290 32.966 31.823 -0.244 0.000 0.988 285 V HN 0.135 nan 8.190 nan 0.000 0.432 286 F N 2.638 122.584 119.950 -0.006 0.000 2.619 286 F HA 0.244 4.771 4.527 0.000 0.000 0.350 286 F C 1.094 176.844 175.800 -0.083 0.000 1.259 286 F CA -0.152 57.834 58.000 -0.025 0.000 1.204 286 F CB 0.394 39.398 39.000 0.006 0.000 1.556 286 F HN 0.499 nan 8.300 nan 0.000 0.650 287 Q N 2.017 121.788 119.800 -0.048 0.000 2.962 287 Q HA -0.003 4.337 4.340 0.000 0.000 0.251 287 Q C 1.081 176.964 176.000 -0.194 0.000 1.380 287 Q CA 0.244 55.920 55.803 -0.212 0.000 0.926 287 Q CB -0.145 28.342 28.738 -0.418 0.000 1.704 287 Q HN 0.554 nan 8.270 nan 0.000 0.563 288 E N -0.362 119.787 120.200 -0.084 0.000 2.333 288 E HA -0.086 4.264 4.350 0.000 0.000 0.198 288 E C 0.128 176.678 176.600 -0.083 0.000 1.007 288 E CA 0.869 57.239 56.400 -0.051 0.000 0.845 288 E CB 0.261 29.953 29.700 -0.014 0.000 0.766 288 E HN 0.602 nan 8.360 nan 0.000 0.507 289 S N -2.080 113.518 115.700 -0.170 0.000 2.671 289 S HA 0.287 4.758 4.470 0.000 0.000 0.270 289 S C -0.849 173.615 174.600 -0.227 0.000 1.166 289 S CA -0.924 57.202 58.200 -0.122 0.000 0.868 289 S CB 0.184 63.381 63.200 -0.005 0.000 1.190 289 S HN 0.109 nan 8.310 nan 0.000 0.494 290 Y N 0.636 120.944 120.300 0.014 0.000 2.738 290 Y HA 0.506 5.056 4.550 0.000 0.000 0.249 290 Y C 1.205 177.111 175.900 0.011 0.000 1.157 290 Y CA -0.128 57.978 58.100 0.010 0.000 1.189 290 Y CB 0.964 39.428 38.460 0.005 0.000 1.262 290 Y HN 0.781 nan 8.280 nan 0.000 0.554 291 S N -0.395 115.387 115.700 0.137 0.000 2.587 291 S HA 0.020 4.490 4.470 0.000 0.000 0.260 291 S C 1.435 176.078 174.600 0.072 0.000 1.353 291 S CA 0.386 58.639 58.200 0.088 0.000 0.995 291 S CB 1.038 64.273 63.200 0.059 0.000 0.912 291 S HN 0.366 nan 8.310 nan 0.000 0.568 292 S N 1.788 117.520 115.700 0.054 0.000 2.336 292 S HA 0.169 4.639 4.470 0.000 0.000 0.216 292 S C 0.387 175.010 174.600 0.038 0.000 1.032 292 S CA 0.765 58.990 58.200 0.043 0.000 0.973 292 S CB -0.180 63.040 63.200 0.033 0.000 0.888 292 S HN 0.599 nan 8.310 nan 0.000 0.455 293 K N 1.341 121.761 120.400 0.033 0.000 2.541 293 K HA 0.569 4.889 4.320 0.000 0.000 0.250 293 K C -0.931 175.685 176.600 0.027 0.000 0.950 293 K CA -0.207 56.097 56.287 0.029 0.000 0.805 293 K CB 1.762 34.277 32.500 0.025 0.000 1.166 293 K HN 0.078 nan 8.250 nan 0.000 0.430 294 K N 2.458 122.875 120.400 0.027 0.000 2.870 294 K HA 0.366 4.686 4.320 0.000 0.000 0.290 294 K C -1.513 175.103 176.600 0.026 0.000 1.070 294 K CA -0.682 55.619 56.287 0.024 0.000 0.843 294 K CB 1.329 33.842 32.500 0.023 0.000 1.475 294 K HN 0.402 nan 8.250 nan 0.000 0.359 295 L N 1.140 122.378 121.223 0.026 0.000 2.409 295 L HA 0.496 4.836 4.340 0.000 0.000 0.272 295 L C -0.779 176.115 176.870 0.039 0.000 0.980 295 L CA -0.988 53.873 54.840 0.035 0.000 0.826 295 L CB 1.973 44.055 42.059 0.037 0.000 1.268 295 L HN 0.521 nan 8.230 nan 0.000 0.407 296 c N 1.578 120.206 118.600 0.046 0.000 2.307 296 c HA 0.509 5.079 4.570 0.000 0.000 0.340 296 c C 0.994 175.151 174.090 0.111 0.000 1.275 296 c CA -0.544 55.823 56.329 0.064 0.000 1.811 296 c CB 0.984 43.512 42.510 0.031 0.000 2.372 296 c HN 0.817 nan 8.230 nan 0.000 0.531 297 T N 2.994 117.642 114.554 0.157 0.000 2.898 297 T HA 0.530 4.881 4.350 0.000 0.000 0.301 297 T C -0.377 174.491 174.700 0.279 0.000 1.049 297 T CA -0.532 61.688 62.100 0.200 0.000 1.095 297 T CB 0.459 69.434 68.868 0.179 0.000 0.976 297 T HN 0.318 nan 8.240 nan 0.000 0.539 298 L N 0.993 122.364 121.223 0.248 0.000 2.334 298 L HA 0.602 4.942 4.340 0.000 0.000 0.272 298 L C 1.127 178.109 176.870 0.187 0.000 1.020 298 L CA -0.804 54.177 54.840 0.235 0.000 0.812 298 L CB 1.080 43.289 42.059 0.250 0.000 1.264 298 L HN 0.901 nan 8.230 nan 0.000 0.439 299 A N 3.527 126.422 122.820 0.125 0.000 2.416 299 A HA 0.433 4.753 4.320 0.000 0.000 0.252 299 A C 0.264 177.899 177.584 0.085 0.000 1.353 299 A CA 0.296 52.378 52.037 0.075 0.000 0.996 299 A CB -1.172 17.895 19.000 0.111 0.000 0.961 299 A HN 0.514 nan 8.150 nan 0.000 0.523 300 I N -0.776 119.848 120.570 0.090 0.000 2.533 300 I HA 0.343 4.513 4.170 0.000 0.000 0.290 300 I C -0.395 175.894 176.117 0.287 0.000 1.056 300 I CA -0.439 60.974 61.300 0.188 0.000 1.057 300 I CB 1.932 40.019 38.000 0.144 0.000 1.240 300 I HN 0.290 nan 8.210 nan 0.000 0.423 301 H N 3.084 122.240 119.070 0.144 0.000 2.679 301 H HA 0.659 5.215 4.556 0.000 0.000 0.367 301 H C -0.451 174.960 175.328 0.140 0.000 1.162 301 H CA -1.049 55.106 56.048 0.179 0.000 1.181 301 H CB 2.330 32.235 29.762 0.238 0.000 1.693 301 H HN 0.695 nan 8.280 nan 0.000 0.538 302 A N 2.424 125.362 122.820 0.198 0.000 2.388 302 A HA 0.435 4.755 4.320 0.000 0.000 0.257 302 A C -0.371 177.264 177.584 0.086 0.000 1.095 302 A CA -0.136 51.948 52.037 0.078 0.000 0.791 302 A CB 0.239 19.286 19.000 0.078 0.000 1.029 302 A HN 0.608 nan 8.150 nan 0.000 0.489 303 M N 2.426 122.050 119.600 0.039 0.000 2.265 303 M HA 0.251 4.731 4.480 0.000 0.000 0.251 303 M C -2.145 174.170 176.300 0.024 0.000 1.005 303 M CA -0.115 55.230 55.300 0.076 0.000 0.998 303 M CB 1.832 34.510 32.600 0.129 0.000 2.070 303 M HN 0.583 nan 8.290 nan 0.000 0.476 304 D N 5.897 126.312 120.400 0.025 0.000 2.494 304 D HA 0.280 4.920 4.640 0.000 0.000 0.217 304 D C -0.166 176.152 176.300 0.031 0.000 1.153 304 D CA 0.106 54.110 54.000 0.008 0.000 0.954 304 D CB 0.275 41.077 40.800 0.003 0.000 1.034 304 D HN 0.589 nan 8.370 nan 0.000 0.518 305 I N 4.107 124.699 120.570 0.037 0.000 2.683 305 I HA -0.023 4.148 4.170 0.000 0.000 0.286 305 I C -1.600 174.544 176.117 0.045 0.000 1.175 305 I CA -0.857 60.477 61.300 0.058 0.000 1.429 305 I CB 0.302 38.342 38.000 0.067 0.000 1.371 305 I HN 0.095 nan 8.210 nan 0.000 0.569 306 P HA 0.126 nan 4.420 nan 0.000 0.274 306 P C -2.237 175.084 177.300 0.035 0.000 1.237 306 P CA -1.396 61.728 63.100 0.039 0.000 0.793 306 P CB 0.354 32.079 31.700 0.042 0.000 0.977 307 P HA -0.220 nan 4.420 nan 0.000 0.222 307 P C -1.083 176.231 177.300 0.023 0.000 1.159 307 P CA 2.779 65.892 63.100 0.022 0.000 0.920 307 P CB -2.237 29.472 31.700 0.016 0.000 0.793 308 P HA -0.320 nan 4.420 nan 0.000 0.220 308 P C 1.824 179.138 177.300 0.024 0.000 0.885 308 P CA 3.324 66.438 63.100 0.024 0.000 1.045 308 P CB -1.368 30.352 31.700 0.032 0.000 0.724 309 T N -4.472 110.103 114.554 0.035 0.000 2.866 309 T HA 0.399 4.750 4.350 0.000 0.000 0.250 309 T C 0.943 175.665 174.700 0.037 0.000 1.033 309 T CA 1.036 63.159 62.100 0.039 0.000 1.145 309 T CB -0.499 68.405 68.868 0.060 0.000 0.866 309 T HN 0.538 nan 8.240 nan 0.000 0.434 310 G N 1.246 110.070 108.800 0.041 0.000 2.316 310 G HA2 0.466 4.427 3.960 0.000 0.000 0.296 310 G HA3 0.466 4.427 3.960 0.000 0.000 0.296 310 G C -3.405 171.518 174.900 0.038 0.000 1.399 310 G CA -0.866 44.257 45.100 0.038 0.000 0.833 310 G HN 0.206 nan 8.290 nan 0.000 0.565 311 P HA 0.381 nan 4.420 nan 0.000 0.265 311 P C -0.266 177.058 177.300 0.040 0.000 1.193 311 P CA 0.674 63.786 63.100 0.020 0.000 0.765 311 P CB 1.558 33.262 31.700 0.007 0.000 0.823 312 T N 2.235 116.815 114.554 0.042 0.000 2.802 312 T HA 0.410 4.761 4.350 0.000 0.000 0.311 312 T C -1.766 173.001 174.700 0.112 0.000 1.405 312 T CA -0.538 61.626 62.100 0.107 0.000 1.016 312 T CB 0.372 69.308 68.868 0.112 0.000 1.352 312 T HN 0.181 nan 8.240 nan 0.000 0.498 313 W N 2.030 123.337 121.300 0.012 0.000 2.316 313 W HA 0.670 5.330 4.660 0.000 0.000 0.321 313 W C 0.231 176.736 176.519 -0.023 0.000 1.203 313 W CA -0.280 57.064 57.345 -0.003 0.000 1.214 313 W CB 0.948 30.390 29.460 -0.029 0.000 1.169 313 W HN 0.785 nan 8.180 nan 0.000 0.561 314 A N 4.723 127.664 122.820 0.202 0.000 2.287 314 A HA 0.630 4.950 4.320 0.000 0.000 0.317 314 A C -1.065 176.553 177.584 0.057 0.000 1.220 314 A CA -0.749 51.358 52.037 0.117 0.000 0.835 314 A CB 0.287 19.355 19.000 0.114 0.000 1.180 314 A HN 0.661 nan 8.150 nan 0.000 0.500 315 L N 4.281 125.469 121.223 -0.059 0.000 2.302 315 L HA 0.398 4.738 4.340 0.000 0.000 0.285 315 L C 1.134 177.983 176.870 -0.035 0.000 1.090 315 L CA -0.303 54.411 54.840 -0.210 0.000 0.866 315 L CB 0.576 42.300 42.059 -0.557 0.000 1.244 315 L HN 0.902 nan 8.230 nan 0.000 0.435 316 G N 1.504 110.331 108.800 0.045 0.000 2.714 316 G HA2 0.377 4.337 3.960 0.000 0.000 0.197 316 G HA3 0.377 4.337 3.960 0.000 0.000 0.197 316 G C 0.934 175.924 174.900 0.150 0.000 1.449 316 G CA 0.278 45.433 45.100 0.092 0.000 1.065 316 G HN 0.590 nan 8.290 nan 0.000 0.575 317 A N -1.243 121.681 122.820 0.173 0.000 2.209 317 A HA 0.133 4.453 4.320 0.000 0.000 0.212 317 A C 2.228 179.953 177.584 0.234 0.000 1.158 317 A CA 2.028 54.209 52.037 0.240 0.000 0.742 317 A CB -0.716 18.415 19.000 0.218 0.000 0.790 317 A HN 0.466 nan 8.150 nan 0.000 0.472 318 T N -1.424 113.281 114.554 0.251 0.000 2.867 318 T HA -0.067 4.284 4.350 0.000 0.000 0.268 318 T C 1.509 176.363 174.700 0.256 0.000 1.057 318 T CA 1.408 63.661 62.100 0.255 0.000 1.136 318 T CB -0.276 68.770 68.868 0.297 0.000 0.874 318 T HN 0.540 nan 8.240 nan 0.000 0.466 319 F N 0.620 120.613 119.950 0.072 0.000 2.317 319 F HA 0.344 4.871 4.527 0.000 0.000 0.290 319 F C 1.784 177.646 175.800 0.105 0.000 1.075 319 F CA 0.184 58.227 58.000 0.070 0.000 1.380 319 F CB 0.015 38.989 39.000 -0.043 0.000 1.093 319 F HN -0.053 nan 8.300 nan 0.000 0.524 320 I N 1.236 121.959 120.570 0.254 0.000 2.700 320 I HA -0.250 3.920 4.170 0.000 0.000 0.261 320 I C 2.298 178.405 176.117 -0.017 0.000 1.219 320 I CA 1.171 62.516 61.300 0.075 0.000 1.463 320 I CB -0.308 37.637 38.000 -0.091 0.000 1.092 320 I HN 0.201 nan 8.210 nan 0.000 0.452 321 R N 0.760 121.264 120.500 0.007 0.000 2.246 321 R HA -0.061 4.279 4.340 0.000 0.000 0.199 321 R C 2.031 178.255 176.300 -0.126 0.000 0.984 321 R CA 0.774 56.845 56.100 -0.049 0.000 1.015 321 R CB -0.220 30.091 30.300 0.019 0.000 0.930 321 R HN 0.171 nan 8.270 nan 0.000 0.475 322 K N 0.239 120.481 120.400 -0.264 0.000 2.211 322 K HA 0.101 4.421 4.320 0.000 0.000 0.201 322 K C -0.763 175.434 176.600 -0.672 0.000 1.052 322 K CA 0.475 56.424 56.287 -0.564 0.000 0.973 322 K CB 0.334 32.278 32.500 -0.927 0.000 0.766 322 K HN 0.108 nan 8.250 nan 0.000 0.466 323 F N 0.120 119.971 119.950 -0.164 0.000 2.539 323 F HA 0.235 4.763 4.527 0.000 0.000 0.328 323 F C -0.714 175.134 175.800 0.080 0.000 1.148 323 F CA -1.412 56.556 58.000 -0.053 0.000 0.940 323 F CB 0.549 39.447 39.000 -0.171 0.000 1.194 323 F HN -0.159 nan 8.300 nan 0.000 0.438 324 Y N 2.339 122.768 120.300 0.215 0.000 2.805 324 Y HA 0.101 4.651 4.550 0.000 0.000 0.331 324 Y C 0.390 176.362 175.900 0.121 0.000 1.241 324 Y CA 0.775 58.983 58.100 0.181 0.000 1.546 324 Y CB 0.413 38.981 38.460 0.180 0.000 1.248 324 Y HN 0.602 nan 8.280 nan 0.000 0.559 325 T N 7.199 121.596 114.554 -0.261 0.000 2.756 325 T HA 0.168 4.518 4.350 0.000 0.000 0.290 325 T C -0.780 173.571 174.700 -0.581 0.000 0.985 325 T CA -0.735 61.085 62.100 -0.467 0.000 0.955 325 T CB 0.575 69.098 68.868 -0.574 0.000 0.930 325 T HN 0.639 nan 8.240 nan 0.000 0.451 326 E N 3.471 123.332 120.200 -0.565 0.000 2.133 326 E HA 0.357 4.707 4.350 0.000 0.000 0.274 326 E C -1.210 174.976 176.600 -0.691 0.000 0.930 326 E CA -0.677 55.424 56.400 -0.498 0.000 0.770 326 E CB 0.566 29.950 29.700 -0.527 0.000 1.104 326 E HN 0.450 nan 8.360 nan 0.000 0.403 327 F N 3.603 123.106 119.950 -0.744 0.000 2.390 327 F HA 0.180 4.707 4.527 0.000 0.000 0.361 327 F C 0.266 175.573 175.800 -0.821 0.000 1.124 327 F CA -0.485 56.858 58.000 -1.094 0.000 1.149 327 F CB 0.965 38.780 39.000 -1.976 0.000 1.160 327 F HN 0.432 nan 8.300 nan 0.000 0.501 328 D N 4.021 124.321 120.400 -0.167 0.000 2.441 328 D HA 0.242 4.882 4.640 0.000 0.000 0.231 328 D C 0.893 177.321 176.300 0.212 0.000 1.073 328 D CA -0.378 53.611 54.000 -0.017 0.000 0.850 328 D CB 0.806 41.555 40.800 -0.085 0.000 1.062 328 D HN 0.398 nan 8.370 nan 0.000 0.524 329 R N 3.059 123.698 120.500 0.232 0.000 2.080 329 R HA 0.027 4.367 4.340 0.000 0.000 0.222 329 R C 1.980 178.384 176.300 0.174 0.000 1.107 329 R CA 0.170 56.444 56.100 0.291 0.000 0.980 329 R CB -0.152 30.338 30.300 0.316 0.000 0.879 329 R HN 0.412 nan 8.270 nan 0.000 0.439 330 R N 1.374 121.944 120.500 0.116 0.000 2.105 330 R HA -0.115 4.225 4.340 0.000 0.000 0.239 330 R C 0.317 176.636 176.300 0.033 0.000 1.135 330 R CA 1.859 58.000 56.100 0.068 0.000 0.967 330 R CB -0.018 30.302 30.300 0.033 0.000 0.861 330 R HN 0.189 nan 8.270 nan 0.000 0.442 331 N N -0.022 118.680 118.700 0.003 0.000 2.275 331 N HA 0.104 4.844 4.740 0.000 0.000 0.236 331 N C -0.983 174.524 175.510 -0.005 0.000 1.154 331 N CA -0.103 52.928 53.050 -0.030 0.000 0.866 331 N CB 0.579 39.002 38.487 -0.106 0.000 1.093 331 N HN 0.207 nan 8.380 nan 0.000 0.515 332 N N 0.986 119.719 118.700 0.055 0.000 2.699 332 N HA -0.250 4.490 4.740 0.000 0.000 0.256 332 N C -1.123 174.439 175.510 0.086 0.000 0.993 332 N CA 0.620 53.716 53.050 0.078 0.000 0.759 332 N CB -0.378 38.113 38.487 0.006 0.000 0.906 332 N HN 0.400 nan 8.380 nan 0.000 0.541 333 R N -0.930 119.647 120.500 0.128 0.000 2.764 333 R HA 0.725 5.065 4.340 0.000 0.000 0.270 333 R C -1.237 175.147 176.300 0.140 0.000 1.014 333 R CA -0.806 55.363 56.100 0.116 0.000 0.904 333 R CB 0.943 31.258 30.300 0.025 0.000 1.236 333 R HN 0.040 nan 8.270 nan 0.000 0.466 334 I N 0.369 120.976 120.570 0.062 0.000 2.460 334 I HA 0.723 4.893 4.170 0.000 0.000 0.298 334 I C 0.045 176.023 176.117 -0.231 0.000 0.989 334 I CA -0.795 60.370 61.300 -0.226 0.000 1.173 334 I CB 2.442 40.172 38.000 -0.449 0.000 1.338 334 I HN 0.868 nan 8.210 nan 0.000 0.456 335 G N 4.848 113.404 108.800 -0.407 0.000 2.590 335 G HA2 0.716 4.676 3.960 0.000 0.000 0.310 335 G HA3 0.716 4.676 3.960 0.000 0.000 0.310 335 G C -1.392 173.306 174.900 -0.337 0.000 1.347 335 G CA -0.284 44.611 45.100 -0.343 0.000 0.963 335 G HN 0.296 nan 8.290 nan 0.000 0.494 336 F N 0.905 120.885 119.950 0.050 0.000 2.508 336 F HA 0.813 5.340 4.527 0.000 0.000 0.325 336 F C 0.533 176.378 175.800 0.075 0.000 1.090 336 F CA -0.525 57.498 58.000 0.040 0.000 0.945 336 F CB 2.749 41.627 39.000 -0.203 0.000 1.156 336 F HN 0.716 nan 8.300 nan 0.000 0.463 337 A N 2.194 125.098 122.820 0.139 0.000 2.609 337 A HA 0.643 4.963 4.320 0.000 0.000 0.291 337 A C -1.686 175.990 177.584 0.153 0.000 1.096 337 A CA -0.791 51.177 52.037 -0.115 0.000 0.684 337 A CB 1.343 19.709 19.000 -1.056 0.000 1.282 337 A HN 0.784 nan 8.150 nan 0.000 0.412 338 L N 1.517 122.845 121.223 0.176 0.000 2.410 338 L HA 0.424 4.764 4.340 0.000 0.000 0.273 338 L C 0.870 177.844 176.870 0.173 0.000 1.152 338 L CA -0.245 54.726 54.840 0.219 0.000 0.855 338 L CB 1.097 43.246 42.059 0.150 0.000 1.129 338 L HN 0.916 nan 8.230 nan 0.000 0.463 339 A N 6.570 129.479 122.820 0.149 0.000 2.409 339 A HA 0.431 4.751 4.320 0.000 0.000 0.262 339 A C 0.119 177.796 177.584 0.155 0.000 1.113 339 A CA -0.343 51.831 52.037 0.229 0.000 0.790 339 A CB 0.372 19.525 19.000 0.255 0.000 1.046 339 A HN 0.838 nan 8.150 nan 0.000 0.496 340 R N 0.000 120.594 120.500 0.157 0.000 2.786 340 R HA 0.000 4.340 4.340 0.000 0.000 0.208 340 R CA 0.000 56.147 56.100 0.078 0.000 0.921 340 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535