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 1g4m_1_B DATA FIRST_RESID 5 DATA SEQUENCE GTRVFKKASP NGKLTVYLGK RDFVDHIDLV EPVDGVVLVD PEYLKERRVY DATA SEQUENCE VTLTCAFRYG REDLDVLGLT FRKDLFVANV QSFPPAPEDK KPLTRLQERL DATA SEQUENCE IKKLGEHAYP FTFEIPPNLP CSVTLQPGPE DTGKACGVDY EVKAFCAENL DATA SEQUENCE EEKIHKRNSV RLVIRKVQYA PERPGPQPTA ETTRQFLMSD KPLHLEASLD DATA SEQUENCE KEIYYHGEPI SVNVHVTNNT NKTVKKIKIS VRQYADICLF NTAQYKCPVA DATA SEQUENCE MEEADDTVAP SSTFCKVYTL TPFLANNREK RGLALDGKLK HEDTNLASST DATA SEQUENCE LLREGANREI LGIIVSYKVK VKLVVSRXXX XXXXASSDVA VELPFTLMHP DATA SEQUENCE KPKXXXXXXX XXXXXXXXXX XXXXXXXXDD DIVFEDFAR 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 5 G C 0.000 174.856 174.900 -0.074 0.000 0.946 5 G CA 0.000 45.059 45.100 -0.067 0.000 0.502 6 T N 1.873 116.373 114.554 -0.090 0.000 2.781 6 T HA 0.502 4.853 4.350 0.001 0.000 0.305 6 T C 0.408 175.032 174.700 -0.127 0.000 1.001 6 T CA -0.402 61.644 62.100 -0.089 0.000 0.950 6 T CB 0.260 69.082 68.868 -0.076 0.000 0.955 6 T HN 0.664 nan 8.240 nan 0.000 0.471 7 R N 2.041 122.457 120.500 -0.139 0.000 2.390 7 R HA 0.665 5.005 4.340 0.001 0.000 0.291 7 R C -1.028 175.122 176.300 -0.250 0.000 1.070 7 R CA -0.608 55.364 56.100 -0.214 0.000 1.014 7 R CB 0.575 30.720 30.300 -0.258 0.000 1.007 7 R HN 0.258 nan 8.270 nan 0.000 0.466 8 V N 3.707 123.511 119.914 -0.183 0.000 2.769 8 V HA 0.457 4.578 4.120 0.001 0.000 0.312 8 V C -0.764 175.293 176.094 -0.062 0.000 1.061 8 V CA -0.787 61.512 62.300 -0.002 0.000 0.931 8 V CB 1.687 33.706 31.823 0.328 0.000 1.010 8 V HN 0.614 nan 8.190 nan 0.000 0.433 9 F N 3.293 123.440 119.950 0.328 0.000 2.421 9 F HA 0.696 5.223 4.527 0.001 0.000 0.337 9 F C 0.335 176.281 175.800 0.243 0.000 1.105 9 F CA -0.463 57.721 58.000 0.307 0.000 1.049 9 F CB 1.453 40.682 39.000 0.382 0.000 1.139 9 F HN 0.439 nan 8.300 nan 0.000 0.479 10 K N 1.773 122.326 120.400 0.255 0.000 2.508 10 K HA 0.731 5.052 4.320 0.001 0.000 0.260 10 K C -1.844 174.712 176.600 -0.072 0.000 0.949 10 K CA -1.200 54.999 56.287 -0.146 0.000 0.834 10 K CB 3.019 35.156 32.500 -0.605 0.000 1.365 10 K HN 0.617 nan 8.250 nan 0.000 0.437 11 K N 1.354 121.637 120.400 -0.196 0.000 2.543 11 K HA 0.583 4.904 4.320 0.001 0.000 0.255 11 K C -1.818 174.680 176.600 -0.169 0.000 0.934 11 K CA -0.654 55.563 56.287 -0.116 0.000 0.810 11 K CB 2.345 34.805 32.500 -0.067 0.000 1.315 11 K HN 0.843 nan 8.250 nan 0.000 0.433 12 A N 1.673 124.418 122.820 -0.125 0.000 2.311 12 A HA 0.622 4.943 4.320 0.001 0.000 0.334 12 A C -0.349 177.181 177.584 -0.090 0.000 1.139 12 A CA -0.609 51.359 52.037 -0.115 0.000 0.830 12 A CB 1.040 19.976 19.000 -0.106 0.000 1.234 12 A HN 0.822 nan 8.150 nan 0.000 0.483 13 S N 1.060 116.705 115.700 -0.091 0.000 2.589 13 S HA 0.286 4.756 4.470 0.001 0.000 0.265 13 S C -1.962 172.578 174.600 -0.100 0.000 1.342 13 S CA -0.513 57.633 58.200 -0.090 0.000 1.005 13 S CB 0.112 63.255 63.200 -0.094 0.000 0.909 13 S HN 0.433 nan 8.310 nan 0.000 0.555 14 P HA -0.148 nan 4.420 nan 0.000 0.215 14 P C 0.890 178.121 177.300 -0.115 0.000 1.157 14 P CA 1.530 64.572 63.100 -0.097 0.000 0.874 14 P CB -0.302 31.335 31.700 -0.104 0.000 0.790 15 N N -0.845 117.760 118.700 -0.158 0.000 2.485 15 N HA 0.037 4.777 4.740 0.001 0.000 0.199 15 N C 1.212 176.596 175.510 -0.210 0.000 1.236 15 N CA 0.835 53.773 53.050 -0.187 0.000 0.852 15 N CB -1.523 36.813 38.487 -0.252 0.000 1.018 15 N HN 0.169 nan 8.380 nan 0.000 0.457 16 G N 0.433 109.137 108.800 -0.160 0.000 2.230 16 G HA2 -0.392 3.568 3.960 0.001 0.000 0.270 16 G HA3 -0.392 3.568 3.960 0.001 0.000 0.270 16 G C 1.065 175.864 174.900 -0.169 0.000 0.987 16 G CA 0.917 45.934 45.100 -0.138 0.000 0.664 16 G HN 0.405 nan 8.290 nan 0.000 0.539 17 K N -1.216 119.018 120.400 -0.276 0.000 2.459 17 K HA 0.346 4.667 4.320 0.001 0.000 0.193 17 K C 0.484 176.995 176.600 -0.147 0.000 1.030 17 K CA 0.234 56.333 56.287 -0.313 0.000 1.026 17 K CB 0.238 32.251 32.500 -0.812 0.000 0.809 17 K HN 0.460 nan 8.250 nan 0.000 0.504 18 L N -0.036 121.123 121.223 -0.107 0.000 2.436 18 L HA 0.333 4.674 4.340 0.001 0.000 0.268 18 L C -1.084 175.759 176.870 -0.045 0.000 0.974 18 L CA -0.048 54.770 54.840 -0.036 0.000 0.826 18 L CB 2.412 44.455 42.059 -0.027 0.000 1.291 18 L HN -0.178 nan 8.230 nan 0.000 0.406 19 T N 3.092 117.641 114.554 -0.008 0.000 2.893 19 T HA 0.720 5.071 4.350 0.001 0.000 0.293 19 T C -1.026 173.611 174.700 -0.105 0.000 1.027 19 T CA -0.480 61.550 62.100 -0.116 0.000 0.988 19 T CB 1.996 70.773 68.868 -0.151 0.000 1.043 19 T HN 0.247 nan 8.240 nan 0.000 0.461 20 V N 3.045 122.813 119.914 -0.244 0.000 2.581 20 V HA 0.580 4.701 4.120 0.001 0.000 0.303 20 V C -1.389 174.543 176.094 -0.271 0.000 1.041 20 V CA -0.801 61.461 62.300 -0.063 0.000 0.907 20 V CB 1.376 33.189 31.823 -0.016 0.000 0.994 20 V HN 0.827 nan 8.190 nan 0.000 0.442 21 Y N 4.402 124.829 120.300 0.212 0.000 2.425 21 Y HA 0.775 5.325 4.550 0.001 0.000 0.344 21 Y C -0.233 175.834 175.900 0.279 0.000 0.969 21 Y CA -0.748 57.477 58.100 0.209 0.000 1.052 21 Y CB 1.802 40.352 38.460 0.151 0.000 1.215 21 Y HN 0.360 nan 8.280 nan 0.000 0.451 22 L N 0.994 122.516 121.223 0.497 0.000 2.422 22 L HA 0.498 4.838 4.340 0.001 0.000 0.264 22 L C 1.004 178.195 176.870 0.535 0.000 0.984 22 L CA -0.742 54.403 54.840 0.508 0.000 0.819 22 L CB 2.557 44.967 42.059 0.584 0.000 1.330 22 L HN 0.909 nan 8.230 nan 0.000 0.410 23 G N 1.459 110.505 108.800 0.409 0.000 2.484 23 G HA2 -0.004 3.957 3.960 0.001 0.000 0.218 23 G HA3 -0.004 3.957 3.960 0.001 0.000 0.218 23 G C 0.303 175.433 174.900 0.384 0.000 1.130 23 G CA 0.606 45.895 45.100 0.314 0.000 0.784 23 G HN 0.643 nan 8.290 nan 0.000 0.543 24 K N -2.390 118.229 120.400 0.365 0.000 2.672 24 K HA 0.428 4.749 4.320 0.001 0.000 0.295 24 K C -0.154 176.401 176.600 -0.076 0.000 1.042 24 K CA -0.980 55.384 56.287 0.128 0.000 0.869 24 K CB 0.785 33.187 32.500 -0.163 0.000 1.541 24 K HN -0.107 nan 8.250 nan 0.000 0.396 25 R N -0.228 120.057 120.500 -0.359 0.000 2.254 25 R HA 0.150 4.491 4.340 0.001 0.000 0.193 25 R C -0.636 175.647 176.300 -0.029 0.000 0.929 25 R CA 0.204 56.198 56.100 -0.177 0.000 1.038 25 R CB 0.279 30.176 30.300 -0.672 0.000 1.009 25 R HN 0.502 nan 8.270 nan 0.000 0.512 26 D N 0.325 120.554 120.400 -0.286 0.000 2.308 26 D HA 0.243 4.884 4.640 0.001 0.000 0.242 26 D C -0.952 175.054 176.300 -0.490 0.000 1.059 26 D CA -0.203 53.669 54.000 -0.214 0.000 0.830 26 D CB 1.377 42.051 40.800 -0.209 0.000 1.161 26 D HN -0.150 nan 8.370 nan 0.000 0.494 27 F N 0.896 120.787 119.950 -0.099 0.000 2.427 27 F HA 0.245 4.773 4.527 0.001 0.000 0.348 27 F C 0.357 176.081 175.800 -0.127 0.000 1.125 27 F CA -1.059 56.893 58.000 -0.081 0.000 0.989 27 F CB 1.410 40.373 39.000 -0.062 0.000 1.165 27 F HN -0.044 nan 8.300 nan 0.000 0.442 28 V N 2.927 122.816 119.914 -0.043 0.000 2.508 28 V HA 0.056 4.176 4.120 0.001 0.000 0.281 28 V C 0.063 176.070 176.094 -0.145 0.000 1.041 28 V CA -0.300 61.914 62.300 -0.144 0.000 1.016 28 V CB 0.882 32.553 31.823 -0.252 0.000 0.984 28 V HN 0.615 nan 8.190 nan 0.000 0.478 29 D N 3.522 123.846 120.400 -0.126 0.000 2.249 29 D HA 0.141 4.781 4.640 0.001 0.000 0.246 29 D C 0.224 176.458 176.300 -0.111 0.000 1.114 29 D CA -0.309 53.660 54.000 -0.052 0.000 0.854 29 D CB 0.739 41.541 40.800 0.003 0.000 1.132 29 D HN 0.600 nan 8.370 nan 0.000 0.461 30 H N 5.354 124.507 119.070 0.139 0.000 2.550 30 H HA 0.204 4.761 4.556 0.001 0.000 0.304 30 H C 1.294 176.697 175.328 0.125 0.000 1.086 30 H CA -0.178 55.978 56.048 0.180 0.000 1.089 30 H CB 0.288 30.142 29.762 0.153 0.000 1.528 30 H HN 0.556 nan 8.280 nan 0.000 0.539 31 I N 0.041 120.702 120.570 0.152 0.000 4.270 31 I HA -0.511 3.659 4.170 0.001 0.000 0.084 31 I C 2.035 178.211 176.117 0.098 0.000 0.554 31 I CA 2.198 63.561 61.300 0.105 0.000 1.128 31 I CB -0.715 37.340 38.000 0.091 0.000 1.004 31 I HN 0.383 nan 8.210 nan 0.000 0.177 32 D N 1.776 122.249 120.400 0.123 0.000 2.277 32 D HA 0.153 4.794 4.640 0.001 0.000 0.209 32 D C 0.813 177.170 176.300 0.094 0.000 0.970 32 D CA 0.814 54.870 54.000 0.092 0.000 0.874 32 D CB 0.426 41.275 40.800 0.082 0.000 0.982 32 D HN 0.441 nan 8.370 nan 0.000 0.504 33 L N 0.260 121.566 121.223 0.137 0.000 2.409 33 L HA 0.477 4.817 4.340 0.001 0.000 0.255 33 L C -1.087 175.891 176.870 0.180 0.000 1.027 33 L CA -1.265 53.654 54.840 0.132 0.000 0.834 33 L CB 2.989 45.116 42.059 0.114 0.000 1.426 33 L HN -0.265 nan 8.230 nan 0.000 0.411 34 V N 0.051 120.050 119.914 0.142 0.000 2.555 34 V HA 0.276 4.397 4.120 0.001 0.000 0.302 34 V C -0.205 176.000 176.094 0.186 0.000 1.038 34 V CA -0.913 61.472 62.300 0.141 0.000 0.887 34 V CB 1.793 33.653 31.823 0.063 0.000 0.991 34 V HN 0.683 nan 8.190 nan 0.000 0.434 35 E N 4.271 124.610 120.200 0.232 0.000 2.502 35 E HA 0.068 4.419 4.350 0.001 0.000 0.261 35 E C -2.379 174.391 176.600 0.283 0.000 0.974 35 E CA -0.967 55.583 56.400 0.250 0.000 0.936 35 E CB 0.216 30.059 29.700 0.238 0.000 0.926 35 E HN 0.446 nan 8.360 nan 0.000 0.459 36 P HA 0.026 nan 4.420 nan 0.000 0.278 36 P C -0.804 176.686 177.300 0.317 0.000 1.238 36 P CA -0.302 62.929 63.100 0.217 0.000 0.794 36 P CB 0.669 32.461 31.700 0.153 0.000 0.955 37 V N 3.969 123.967 119.914 0.140 0.000 2.313 37 V HA 0.098 4.218 4.120 0.001 0.000 0.252 37 V C 0.236 176.452 176.094 0.203 0.000 1.112 37 V CA 0.057 62.353 62.300 -0.006 0.000 0.984 37 V CB -0.641 31.015 31.823 -0.279 0.000 1.157 37 V HN 0.590 nan 8.190 nan 0.000 0.493 38 D N 3.768 124.314 120.400 0.243 0.000 2.349 38 D HA 0.608 5.249 4.640 0.001 0.000 0.232 38 D C 0.120 176.397 176.300 -0.038 0.000 1.071 38 D CA -0.247 53.767 54.000 0.025 0.000 0.832 38 D CB 2.438 43.267 40.800 0.049 0.000 1.086 38 D HN 0.465 nan 8.370 nan 0.000 0.504 39 G N 0.420 108.949 108.800 -0.453 0.000 3.022 39 G HA2 0.595 4.556 3.960 0.001 0.000 0.284 39 G HA3 0.595 4.556 3.960 0.001 0.000 0.284 39 G C -1.383 173.217 174.900 -0.500 0.000 1.375 39 G CA -0.733 44.166 45.100 -0.335 0.000 0.902 39 G HN 0.403 nan 8.290 nan 0.000 0.538 40 V N -0.652 119.264 119.914 0.004 0.000 2.925 40 V HA 0.657 4.777 4.120 0.001 0.000 0.311 40 V C -0.851 175.559 176.094 0.527 0.000 1.104 40 V CA -0.849 61.541 62.300 0.149 0.000 0.954 40 V CB 1.867 33.723 31.823 0.056 0.000 1.022 40 V HN 0.718 nan 8.190 nan 0.000 0.427 41 V N 5.712 125.913 119.914 0.479 0.000 2.350 41 V HA 0.567 4.687 4.120 0.001 0.000 0.285 41 V C -0.777 175.542 176.094 0.375 0.000 1.014 41 V CA -0.604 61.969 62.300 0.455 0.000 0.831 41 V CB 1.327 33.382 31.823 0.388 0.000 1.000 41 V HN 0.749 nan 8.190 nan 0.000 0.433 42 L N 8.740 130.210 121.223 0.410 0.000 2.278 42 L HA 0.578 4.919 4.340 0.001 0.000 0.287 42 L C -0.225 176.791 176.870 0.243 0.000 1.072 42 L CA 0.644 55.684 54.840 0.334 0.000 0.819 42 L CB 1.132 43.431 42.059 0.400 0.000 1.176 42 L HN 0.498 nan 8.230 nan 0.000 0.435 43 V N 3.790 123.858 119.914 0.257 0.000 2.975 43 V HA 0.438 4.559 4.120 0.001 0.000 0.318 43 V C -0.236 175.941 176.094 0.138 0.000 1.077 43 V CA -0.883 61.529 62.300 0.186 0.000 1.000 43 V CB 1.809 33.757 31.823 0.209 0.000 1.066 43 V HN 0.723 nan 8.190 nan 0.000 0.452 44 D N 1.920 122.362 120.400 0.071 0.000 2.462 44 D HA 0.332 4.973 4.640 0.001 0.000 0.249 44 D C -2.070 174.235 176.300 0.008 0.000 1.117 44 D CA -1.547 52.457 54.000 0.006 0.000 0.900 44 D CB 2.285 43.108 40.800 0.038 0.000 1.039 44 D HN 0.174 nan 8.370 nan 0.000 0.516 45 P HA -0.153 nan 4.420 nan 0.000 0.216 45 P C 1.054 178.334 177.300 -0.033 0.000 1.150 45 P CA 1.082 64.165 63.100 -0.028 0.000 0.843 45 P CB 0.473 32.169 31.700 -0.006 0.000 0.787 46 E N -1.675 118.508 120.200 -0.029 0.000 2.058 46 E HA -0.250 4.101 4.350 0.001 0.000 0.194 46 E C 2.050 178.656 176.600 0.010 0.000 0.997 46 E CA 1.235 57.635 56.400 -0.000 0.000 0.801 46 E CB -0.754 28.957 29.700 0.017 0.000 0.746 46 E HN 0.320 nan 8.360 nan 0.000 0.450 47 Y N 1.624 121.886 120.300 -0.062 0.000 2.181 47 Y HA -0.189 4.362 4.550 0.001 0.000 0.288 47 Y C 2.048 177.905 175.900 -0.072 0.000 1.146 47 Y CA 1.228 59.294 58.100 -0.056 0.000 1.164 47 Y CB -0.258 38.172 38.460 -0.051 0.000 0.982 47 Y HN -0.048 nan 8.280 nan 0.000 0.515 48 L N 0.492 121.617 121.223 -0.163 0.000 2.013 48 L HA -0.293 4.048 4.340 0.001 0.000 0.212 48 L C 0.958 177.652 176.870 -0.292 0.000 1.073 48 L CA 1.897 56.575 54.840 -0.270 0.000 0.753 48 L CB -0.709 41.182 42.059 -0.280 0.000 0.890 48 L HN 0.181 nan 8.230 nan 0.000 0.432 49 K N 0.545 120.817 120.400 -0.213 0.000 4.007 49 K HA -0.313 4.007 4.320 0.001 0.000 0.279 49 K C 0.771 177.278 176.600 -0.155 0.000 0.919 49 K CA 0.814 57.003 56.287 -0.164 0.000 0.800 49 K CB -1.133 31.265 32.500 -0.171 0.000 1.572 49 K HN 0.629 nan 8.250 nan 0.000 0.443 50 E N -1.328 118.778 120.200 -0.155 0.000 4.756 50 E HA -0.308 4.043 4.350 0.001 0.000 0.242 50 E C -0.567 175.923 176.600 -0.183 0.000 0.834 50 E CA 1.676 57.993 56.400 -0.140 0.000 2.024 50 E CB -0.661 28.985 29.700 -0.090 0.000 1.768 50 E HN 0.583 nan 8.360 nan 0.000 0.481 51 R N 1.845 122.226 120.500 -0.198 0.000 2.640 51 R HA 0.228 4.569 4.340 0.001 0.000 0.270 51 R C 0.236 176.348 176.300 -0.312 0.000 1.024 51 R CA 0.859 56.847 56.100 -0.186 0.000 1.085 51 R CB 0.349 30.556 30.300 -0.156 0.000 0.963 51 R HN 0.202 nan 8.270 nan 0.000 0.426 52 R N 0.924 121.252 120.500 -0.287 0.000 2.549 52 R HA 0.373 4.713 4.340 0.001 0.000 0.267 52 R C -0.689 175.301 176.300 -0.516 0.000 1.045 52 R CA -0.774 55.027 56.100 -0.500 0.000 1.115 52 R CB 1.041 30.971 30.300 -0.617 0.000 1.121 52 R HN 0.237 nan 8.270 nan 0.000 0.543 53 V N 2.919 122.478 119.914 -0.591 0.000 2.313 53 V HA 0.262 4.383 4.120 0.001 0.000 0.278 53 V C -0.953 174.825 176.094 -0.528 0.000 1.017 53 V CA -0.573 61.464 62.300 -0.438 0.000 0.823 53 V CB 0.167 31.825 31.823 -0.275 0.000 1.010 53 V HN 0.550 nan 8.190 nan 0.000 0.443 54 Y N 3.122 123.074 120.300 -0.580 0.000 2.403 54 Y HA 0.736 5.287 4.550 0.001 0.000 0.323 54 Y C 0.206 175.744 175.900 -0.603 0.000 1.226 54 Y CA -0.817 56.890 58.100 -0.654 0.000 1.235 54 Y CB 1.939 39.786 38.460 -1.021 0.000 1.248 54 Y HN 0.344 nan 8.280 nan 0.000 0.489 55 V N 1.061 120.902 119.914 -0.122 0.000 2.668 55 V HA 0.494 4.615 4.120 0.001 0.000 0.304 55 V C -0.611 175.624 176.094 0.235 0.000 1.071 55 V CA -0.951 61.310 62.300 -0.065 0.000 0.894 55 V CB 1.721 33.357 31.823 -0.311 0.000 1.008 55 V HN 0.860 nan 8.190 nan 0.000 0.425 56 T N 2.210 116.871 114.554 0.178 0.000 2.887 56 T HA 0.847 5.198 4.350 0.001 0.000 0.288 56 T C -1.147 173.393 174.700 -0.267 0.000 1.021 56 T CA -0.754 61.398 62.100 0.087 0.000 1.000 56 T CB 2.083 71.011 68.868 0.102 0.000 1.034 56 T HN 0.600 nan 8.240 nan 0.000 0.467 57 L N 1.894 122.775 121.223 -0.570 0.000 2.356 57 L HA 0.767 5.108 4.340 0.001 0.000 0.277 57 L C -0.741 175.929 176.870 -0.333 0.000 0.996 57 L CA -0.014 54.449 54.840 -0.628 0.000 0.822 57 L CB 1.913 43.283 42.059 -1.148 0.000 1.256 57 L HN 0.983 nan 8.230 nan 0.000 0.413 58 T N 3.711 118.156 114.554 -0.183 0.000 2.876 58 T HA 0.459 4.810 4.350 0.001 0.000 0.289 58 T C -1.247 173.388 174.700 -0.108 0.000 1.014 58 T CA -0.408 61.602 62.100 -0.150 0.000 0.986 58 T CB 1.378 70.156 68.868 -0.150 0.000 1.021 58 T HN 0.760 nan 8.240 nan 0.000 0.458 59 C N 3.128 122.352 119.300 -0.127 0.000 2.345 59 C HA 0.922 5.382 4.460 0.001 0.000 0.323 59 C C -0.286 174.572 174.990 -0.219 0.000 1.276 59 C CA -0.165 58.611 59.018 -0.405 0.000 1.543 59 C CB -1.180 26.273 27.740 -0.478 0.000 2.211 59 C HN 1.082 nan 8.230 nan 0.000 0.493 60 A N 4.894 127.585 122.820 -0.216 0.000 2.515 60 A HA 0.772 5.092 4.320 0.001 0.000 0.298 60 A C -1.342 176.238 177.584 -0.006 0.000 1.059 60 A CA -0.443 51.540 52.037 -0.090 0.000 0.698 60 A CB 1.024 19.955 19.000 -0.116 0.000 1.289 60 A HN 1.123 nan 8.150 nan 0.000 0.404 61 F N 2.412 122.326 119.950 -0.059 0.000 2.408 61 F HA 0.694 5.222 4.527 0.001 0.000 0.344 61 F C 0.585 176.392 175.800 0.012 0.000 1.112 61 F CA -0.359 57.654 58.000 0.022 0.000 1.096 61 F CB 1.000 40.072 39.000 0.121 0.000 1.129 61 F HN 0.712 nan 8.300 nan 0.000 0.486 62 R N 4.912 124.975 120.500 -0.729 0.000 2.807 62 R HA 0.608 4.949 4.340 0.001 0.000 0.276 62 R C -2.312 173.598 176.300 -0.650 0.000 0.979 62 R CA -0.978 54.815 56.100 -0.513 0.000 0.928 62 R CB 1.967 32.075 30.300 -0.320 0.000 1.191 62 R HN 0.753 nan 8.270 nan 0.000 0.471 63 Y N 0.600 120.673 120.300 -0.378 0.000 2.433 63 Y HA 0.572 5.123 4.550 0.001 0.000 0.337 63 Y C -0.360 175.452 175.900 -0.147 0.000 1.026 63 Y CA 0.513 58.478 58.100 -0.224 0.000 1.037 63 Y CB 2.457 40.899 38.460 -0.030 0.000 1.245 63 Y HN 1.197 nan 8.280 nan 0.000 0.443 64 G N 3.384 112.028 108.800 -0.261 0.000 2.392 64 G HA2 0.047 4.008 3.960 0.001 0.000 0.677 64 G HA3 0.047 4.008 3.960 0.001 0.000 0.677 64 G C -1.764 173.065 174.900 -0.117 0.000 1.334 64 G CA -1.284 43.775 45.100 -0.069 0.000 0.961 64 G HN 0.804 nan 8.290 nan 0.000 0.616 65 R N 0.690 121.158 120.500 -0.054 0.000 2.523 65 R HA 0.298 4.639 4.340 0.001 0.000 0.281 65 R C 0.994 177.254 176.300 -0.065 0.000 0.969 65 R CA 0.698 56.765 56.100 -0.055 0.000 1.093 65 R CB -0.104 30.183 30.300 -0.021 0.000 0.917 65 R HN 0.690 nan 8.270 nan 0.000 0.408 66 E N 2.190 122.346 120.200 -0.073 0.000 2.552 66 E HA -0.198 4.153 4.350 0.001 0.000 0.269 66 E C 0.844 177.411 176.600 -0.055 0.000 1.287 66 E CA 1.406 57.764 56.400 -0.069 0.000 1.120 66 E CB 0.389 30.053 29.700 -0.060 0.000 1.010 66 E HN 0.824 nan 8.360 nan 0.000 0.489 67 D N 0.951 121.320 120.400 -0.051 0.000 3.181 67 D HA -0.316 4.325 4.640 0.001 0.000 0.190 67 D C 1.222 177.500 176.300 -0.037 0.000 1.155 67 D CA 2.133 56.107 54.000 -0.043 0.000 0.901 67 D CB -0.888 39.893 40.800 -0.032 0.000 0.891 67 D HN 0.500 nan 8.370 nan 0.000 0.498 68 L N -3.199 118.005 121.223 -0.031 0.000 3.168 68 L HA 0.267 4.607 4.340 0.001 0.000 0.253 68 L C -0.068 176.789 176.870 -0.023 0.000 1.384 68 L CA 0.678 55.503 54.840 -0.024 0.000 1.131 68 L CB -0.265 41.781 42.059 -0.021 0.000 1.552 68 L HN -0.128 nan 8.230 nan 0.000 0.431 69 D N -1.645 118.738 120.400 -0.028 0.000 2.075 69 D HA -0.134 4.507 4.640 0.001 0.000 0.680 69 D C 1.589 177.867 176.300 -0.037 0.000 0.749 69 D CA 0.667 54.652 54.000 -0.025 0.000 1.219 69 D CB 0.259 41.046 40.800 -0.021 0.000 1.394 69 D HN 0.153 nan 8.370 nan 0.000 0.388 70 V N 1.415 121.301 119.914 -0.048 0.000 2.308 70 V HA -0.287 3.833 4.120 0.001 0.000 0.252 70 V C 0.394 176.450 176.094 -0.062 0.000 1.066 70 V CA 1.855 64.118 62.300 -0.061 0.000 1.104 70 V CB -0.279 31.510 31.823 -0.057 0.000 0.786 70 V HN 0.165 nan 8.190 nan 0.000 0.473 71 L N 1.003 122.196 121.223 -0.049 0.000 2.356 71 L HA 0.554 4.894 4.340 0.001 0.000 0.282 71 L C 1.136 177.987 176.870 -0.031 0.000 1.132 71 L CA 1.250 56.063 54.840 -0.045 0.000 0.923 71 L CB -0.821 41.214 42.059 -0.040 0.000 1.278 71 L HN 0.780 nan 8.230 nan 0.000 0.436 72 G N 2.954 111.737 108.800 -0.029 0.000 2.367 72 G HA2 -0.200 3.761 3.960 0.001 0.000 0.181 72 G HA3 -0.200 3.761 3.960 0.001 0.000 0.181 72 G C 0.172 175.067 174.900 -0.008 0.000 1.000 72 G CA -0.311 44.784 45.100 -0.008 0.000 0.693 72 G HN 0.476 nan 8.290 nan 0.000 0.480 73 L N 3.350 124.551 121.223 -0.036 0.000 2.780 73 L HA 0.326 4.667 4.340 0.001 0.000 0.275 73 L C 1.785 178.631 176.870 -0.040 0.000 1.153 73 L CA 1.647 56.458 54.840 -0.049 0.000 0.993 73 L CB -0.287 41.718 42.059 -0.090 0.000 1.319 73 L HN 0.304 nan 8.230 nan 0.000 0.479 74 T N 4.059 118.619 114.554 0.010 0.000 2.731 74 T HA -0.300 4.051 4.350 0.001 0.000 0.259 74 T C 0.293 174.926 174.700 -0.112 0.000 1.054 74 T CA 2.417 64.538 62.100 0.036 0.000 1.158 74 T CB -0.518 68.454 68.868 0.172 0.000 0.847 74 T HN 0.585 nan 8.240 nan 0.000 0.470 75 F N 0.040 119.743 119.950 -0.411 0.000 2.688 75 F HA 0.584 5.111 4.527 0.001 0.000 0.308 75 F C -1.072 174.566 175.800 -0.271 0.000 1.117 75 F CA -1.356 56.335 58.000 -0.515 0.000 0.976 75 F CB 1.538 39.737 39.000 -1.335 0.000 1.291 75 F HN -0.106 nan 8.300 nan 0.000 0.439 76 R N 4.839 124.607 120.500 -1.220 0.000 2.584 76 R HA 0.506 4.847 4.340 0.001 0.000 0.276 76 R C -2.194 173.480 176.300 -1.043 0.000 1.046 76 R CA -0.826 54.762 56.100 -0.854 0.000 0.906 76 R CB 2.197 32.235 30.300 -0.437 0.000 1.215 76 R HN 0.842 nan 8.270 nan 0.000 0.449 77 K N 3.353 123.444 120.400 -0.514 0.000 2.541 77 K HA 0.243 4.563 4.320 0.001 0.000 0.250 77 K C -1.445 175.119 176.600 -0.061 0.000 0.950 77 K CA -0.719 55.435 56.287 -0.222 0.000 0.805 77 K CB 1.436 33.989 32.500 0.089 0.000 1.166 77 K HN 0.507 nan 8.250 nan 0.000 0.430 78 D N 4.649 125.005 120.400 -0.073 0.000 2.350 78 D HA 0.130 4.771 4.640 0.001 0.000 0.249 78 D C 0.942 177.248 176.300 0.011 0.000 1.119 78 D CA -0.063 53.907 54.000 -0.050 0.000 0.886 78 D CB 1.386 42.140 40.800 -0.076 0.000 1.195 78 D HN 0.517 nan 8.370 nan 0.000 0.437 79 L N 1.193 122.438 121.223 0.037 0.000 2.575 79 L HA 0.281 4.622 4.340 0.001 0.000 0.228 79 L C 0.092 177.077 176.870 0.193 0.000 1.075 79 L CA 0.014 54.909 54.840 0.091 0.000 0.867 79 L CB 0.367 42.471 42.059 0.075 0.000 1.097 79 L HN 0.266 nan 8.230 nan 0.000 0.485 80 F N 0.166 120.095 119.950 -0.034 0.000 2.669 80 F HA 0.553 5.081 4.527 0.001 0.000 0.315 80 F C -1.862 173.921 175.800 -0.027 0.000 1.109 80 F CA -0.993 57.002 58.000 -0.009 0.000 1.028 80 F CB 1.319 40.331 39.000 0.022 0.000 1.287 80 F HN -0.422 nan 8.300 nan 0.000 0.452 81 V N 4.688 124.099 119.914 -0.839 0.000 2.569 81 V HA 0.874 4.995 4.120 0.001 0.000 0.301 81 V C -0.784 174.802 176.094 -0.846 0.000 1.044 81 V CA -0.387 61.497 62.300 -0.693 0.000 0.874 81 V CB 1.459 33.095 31.823 -0.311 0.000 1.002 81 V HN 1.115 nan 8.190 nan 0.000 0.424 82 A N 4.487 126.890 122.820 -0.695 0.000 2.343 82 A HA 0.924 5.244 4.320 0.001 0.000 0.308 82 A C -0.672 176.983 177.584 0.118 0.000 1.092 82 A CA -0.658 51.238 52.037 -0.234 0.000 0.751 82 A CB 1.071 20.089 19.000 0.029 0.000 1.203 82 A HN 0.981 nan 8.150 nan 0.000 0.452 83 N N 0.385 119.191 118.700 0.176 0.000 2.258 83 N HA 0.609 5.349 4.740 0.001 0.000 0.299 83 N C -0.718 174.920 175.510 0.214 0.000 1.047 83 N CA -0.578 52.622 53.050 0.250 0.000 0.814 83 N CB 2.017 40.581 38.487 0.129 0.000 1.413 83 N HN 0.824 nan 8.380 nan 0.000 0.478 84 V N -1.203 118.820 119.914 0.183 0.000 3.046 84 V HA 0.592 4.713 4.120 0.001 0.000 0.316 84 V C -0.517 175.635 176.094 0.097 0.000 1.104 84 V CA -0.957 61.386 62.300 0.073 0.000 1.006 84 V CB 1.914 33.673 31.823 -0.106 0.000 1.058 84 V HN 0.814 nan 8.190 nan 0.000 0.440 85 Q N 1.401 121.223 119.800 0.037 0.000 2.430 85 Q HA 0.352 4.692 4.340 0.001 0.000 0.245 85 Q C 0.684 176.639 176.000 -0.075 0.000 1.021 85 Q CA 0.044 55.771 55.803 -0.126 0.000 0.867 85 Q CB 1.535 30.193 28.738 -0.133 0.000 1.210 85 Q HN 1.056 nan 8.270 nan 0.000 0.487 86 S N 4.405 120.059 115.700 -0.077 0.000 2.489 86 S HA 0.133 4.604 4.470 0.001 0.000 0.228 86 S C -0.127 174.554 174.600 0.136 0.000 0.995 86 S CA 0.118 58.359 58.200 0.068 0.000 0.934 86 S CB 0.202 63.476 63.200 0.124 0.000 0.771 86 S HN 0.676 nan 8.310 nan 0.000 0.522 87 F N 1.212 121.005 119.950 -0.261 0.000 2.670 87 F HA 0.360 4.888 4.527 0.001 0.000 0.332 87 F C -3.138 172.470 175.800 -0.320 0.000 1.179 87 F CA -2.311 55.473 58.000 -0.360 0.000 1.076 87 F CB 1.327 39.770 39.000 -0.927 0.000 1.322 87 F HN -0.069 nan 8.300 nan 0.000 0.515 88 P HA 0.137 nan 4.420 nan 0.000 0.266 88 P C -2.307 175.142 177.300 0.247 0.000 1.195 88 P CA -0.301 63.090 63.100 0.484 0.000 0.768 88 P CB 0.481 32.322 31.700 0.236 0.000 0.838 89 P HA -0.223 nan 4.420 nan 0.000 0.281 89 P C 0.644 177.992 177.300 0.080 0.000 1.461 89 P CA 0.818 64.011 63.100 0.154 0.000 0.967 89 P CB -0.029 31.718 31.700 0.079 0.000 1.357 90 A N -1.070 121.778 122.820 0.047 0.000 1.974 90 A HA 0.195 4.515 4.320 0.001 0.000 0.219 90 A C -1.374 176.229 177.584 0.032 0.000 1.479 90 A CA 0.881 52.938 52.037 0.033 0.000 0.615 90 A CB -2.301 16.711 19.000 0.020 0.000 1.130 90 A HN 0.432 nan 8.150 nan 0.000 0.497 91 P HA 0.397 nan 4.420 nan 0.000 0.280 91 P C -0.043 177.262 177.300 0.009 0.000 1.244 91 P CA 0.160 63.266 63.100 0.011 0.000 0.784 91 P CB 1.236 32.939 31.700 0.006 0.000 0.913 92 E N 1.506 121.707 120.200 0.002 0.000 3.540 92 E HA -0.334 4.017 4.350 0.001 0.000 0.294 92 E C 0.800 177.406 176.600 0.010 0.000 0.793 92 E CA 1.725 58.127 56.400 0.003 0.000 0.971 92 E CB -1.738 27.963 29.700 0.002 0.000 1.493 92 E HN 0.543 nan 8.360 nan 0.000 0.464 93 D N -0.377 120.032 120.400 0.016 0.000 2.403 93 D HA -0.106 4.535 4.640 0.001 0.000 0.227 93 D C -0.180 176.133 176.300 0.021 0.000 0.995 93 D CA 0.819 54.833 54.000 0.023 0.000 0.928 93 D CB 0.163 40.980 40.800 0.028 0.000 0.887 93 D HN 0.068 nan 8.370 nan 0.000 0.529 94 K N 1.074 121.481 120.400 0.012 0.000 2.545 94 K HA 0.283 4.604 4.320 0.001 0.000 0.252 94 K C 0.044 176.642 176.600 -0.002 0.000 0.948 94 K CA -0.546 55.743 56.287 0.003 0.000 0.827 94 K CB 2.426 34.925 32.500 -0.001 0.000 1.128 94 K HN -0.141 nan 8.250 nan 0.000 0.429 95 K N 1.809 122.209 120.400 -0.000 0.000 2.229 95 K HA 0.118 4.438 4.320 0.001 0.000 0.250 95 K C -2.015 174.578 176.600 -0.011 0.000 1.016 95 K CA -1.117 55.170 56.287 -0.000 0.000 0.866 95 K CB -0.261 32.245 32.500 0.010 0.000 1.028 95 K HN 0.269 nan 8.250 nan 0.000 0.514 96 P HA -0.159 nan 4.420 nan 0.000 0.265 96 P C -0.213 177.073 177.300 -0.023 0.000 1.167 96 P CA 0.379 63.469 63.100 -0.017 0.000 0.760 96 P CB 0.365 32.059 31.700 -0.009 0.000 0.783 97 L N 1.571 122.774 121.223 -0.033 0.000 2.470 97 L HA 0.281 4.621 4.340 0.001 0.000 0.243 97 L C 1.182 178.033 176.870 -0.030 0.000 1.227 97 L CA 0.707 55.522 54.840 -0.042 0.000 0.824 97 L CB 0.110 42.138 42.059 -0.052 0.000 1.175 97 L HN 0.551 nan 8.230 nan 0.000 0.503 98 T N -2.529 112.005 114.554 -0.033 0.000 2.883 98 T HA 0.369 4.720 4.350 0.001 0.000 0.296 98 T C 0.628 175.314 174.700 -0.023 0.000 1.117 98 T CA -0.808 61.281 62.100 -0.019 0.000 1.006 98 T CB 2.244 71.109 68.868 -0.006 0.000 1.191 98 T HN 0.477 nan 8.240 nan 0.000 0.508 99 R N 0.263 120.754 120.500 -0.016 0.000 2.083 99 R HA -0.022 4.319 4.340 0.001 0.000 0.237 99 R C 2.080 178.368 176.300 -0.020 0.000 1.137 99 R CA 2.042 58.131 56.100 -0.020 0.000 0.951 99 R CB -1.564 28.727 30.300 -0.015 0.000 0.851 99 R HN 0.622 nan 8.270 nan 0.000 0.434 100 L N 0.884 122.103 121.223 -0.007 0.000 2.046 100 L HA -0.157 4.184 4.340 0.001 0.000 0.208 100 L C 2.022 178.885 176.870 -0.012 0.000 1.077 100 L CA 1.871 56.712 54.840 0.002 0.000 0.747 100 L CB -0.656 41.422 42.059 0.032 0.000 0.896 100 L HN 0.361 nan 8.230 nan 0.000 0.432 101 Q N -0.549 119.234 119.800 -0.028 0.000 1.993 101 Q HA -0.231 4.110 4.340 0.001 0.000 0.202 101 Q C 2.076 178.039 176.000 -0.062 0.000 0.984 101 Q CA 2.038 57.808 55.803 -0.055 0.000 0.837 101 Q CB -0.337 28.355 28.738 -0.077 0.000 0.902 101 Q HN 0.608 nan 8.270 nan 0.000 0.423 102 E N 0.539 120.704 120.200 -0.058 0.000 2.065 102 E HA -0.242 4.108 4.350 0.001 0.000 0.201 102 E C 2.155 178.718 176.600 -0.062 0.000 1.016 102 E CA 0.997 57.358 56.400 -0.064 0.000 0.818 102 E CB -0.145 29.523 29.700 -0.054 0.000 0.749 102 E HN 0.229 nan 8.360 nan 0.000 0.453 103 R N 0.479 120.948 120.500 -0.051 0.000 2.103 103 R HA -0.173 4.168 4.340 0.001 0.000 0.234 103 R C 2.621 178.887 176.300 -0.058 0.000 1.132 103 R CA 1.243 57.312 56.100 -0.052 0.000 0.925 103 R CB -0.891 29.382 30.300 -0.045 0.000 0.842 103 R HN 0.231 nan 8.270 nan 0.000 0.430 104 L N 0.531 121.722 121.223 -0.054 0.000 1.971 104 L HA -0.211 4.130 4.340 0.001 0.000 0.215 104 L C 2.631 179.439 176.870 -0.103 0.000 1.072 104 L CA 1.346 56.142 54.840 -0.073 0.000 0.758 104 L CB -0.440 41.572 42.059 -0.077 0.000 0.889 104 L HN 0.250 nan 8.230 nan 0.000 0.433 105 I N -0.398 120.111 120.570 -0.102 0.000 2.850 105 I HA -0.236 3.934 4.170 0.001 0.000 0.266 105 I C 1.296 177.347 176.117 -0.109 0.000 1.257 105 I CA 1.301 62.532 61.300 -0.115 0.000 1.465 105 I CB -0.050 37.872 38.000 -0.130 0.000 1.091 105 I HN 0.205 nan 8.210 nan 0.000 0.467 106 K N 0.440 120.787 120.400 -0.090 0.000 2.593 106 K HA 0.087 4.408 4.320 0.001 0.000 0.208 106 K C 0.748 177.310 176.600 -0.063 0.000 1.051 106 K CA -0.066 56.174 56.287 -0.079 0.000 1.111 106 K CB 0.543 32.999 32.500 -0.073 0.000 0.849 106 K HN 0.052 nan 8.250 nan 0.000 0.479 107 K N 0.089 120.455 120.400 -0.057 0.000 2.590 107 K HA 0.219 4.540 4.320 0.001 0.000 0.218 107 K C 0.821 177.417 176.600 -0.007 0.000 1.536 107 K CA 0.291 56.558 56.287 -0.033 0.000 1.013 107 K CB 0.513 32.992 32.500 -0.035 0.000 1.265 107 K HN 0.023 nan 8.250 nan 0.000 0.603 108 L N -0.412 120.790 121.223 -0.035 0.000 2.425 108 L HA 0.484 4.825 4.340 0.001 0.000 0.215 108 L C 0.846 177.712 176.870 -0.007 0.000 1.065 108 L CA 0.352 55.179 54.840 -0.022 0.000 0.842 108 L CB 0.683 42.671 42.059 -0.118 0.000 1.033 108 L HN 0.363 nan 8.230 nan 0.000 0.474 109 G N 0.504 109.277 108.800 -0.044 0.000 2.346 109 G HA2 -0.117 3.844 3.960 0.001 0.000 0.294 109 G HA3 -0.117 3.844 3.960 0.001 0.000 0.294 109 G C -0.121 174.692 174.900 -0.144 0.000 1.294 109 G CA -0.022 45.036 45.100 -0.071 0.000 0.962 109 G HN 0.220 nan 8.290 nan 0.000 0.508 110 E N -0.961 119.080 120.200 -0.265 0.000 2.427 110 E HA 0.036 4.386 4.350 0.001 0.000 0.196 110 E C 0.936 177.317 176.600 -0.365 0.000 1.028 110 E CA 0.953 57.130 56.400 -0.370 0.000 0.864 110 E CB -0.045 29.395 29.700 -0.434 0.000 0.813 110 E HN 0.503 nan 8.360 nan 0.000 0.514 111 H N 0.781 119.891 119.070 0.066 0.000 2.524 111 H HA 0.415 4.971 4.556 0.001 0.000 0.280 111 H C -0.036 175.500 175.328 0.347 0.000 1.018 111 H CA 0.270 56.468 56.048 0.249 0.000 1.165 111 H CB 0.259 30.150 29.762 0.214 0.000 1.411 111 H HN 0.203 nan 8.280 nan 0.000 0.569 112 A N 1.043 123.997 122.820 0.222 0.000 2.274 112 A HA 0.527 4.848 4.320 0.001 0.000 0.309 112 A C -1.053 176.635 177.584 0.174 0.000 1.226 112 A CA -0.315 51.851 52.037 0.216 0.000 0.853 112 A CB 0.580 19.589 19.000 0.015 0.000 1.146 112 A HN 0.098 nan 8.150 nan 0.000 0.518 113 Y N 2.157 122.471 120.300 0.024 0.000 2.630 113 Y HA 0.720 5.271 4.550 0.001 0.000 0.337 113 Y C -2.265 173.652 175.900 0.029 0.000 1.051 113 Y CA -2.420 55.678 58.100 -0.003 0.000 1.121 113 Y CB 2.084 40.553 38.460 0.014 0.000 1.299 113 Y HN 0.499 nan 8.280 nan 0.000 0.498 114 P HA 0.534 nan 4.420 nan 0.000 0.294 114 P C -1.685 175.665 177.300 0.083 0.000 1.325 114 P CA -0.585 62.519 63.100 0.006 0.000 0.978 114 P CB 2.600 34.257 31.700 -0.073 0.000 1.288 115 F N -2.266 117.676 119.950 -0.014 0.000 2.601 115 F HA 0.832 5.360 4.527 0.001 0.000 0.309 115 F C -1.336 174.340 175.800 -0.206 0.000 1.089 115 F CA -0.826 57.085 58.000 -0.148 0.000 0.940 115 F CB 1.547 40.461 39.000 -0.143 0.000 1.273 115 F HN 0.125 nan 8.300 nan 0.000 0.450 116 T N 2.739 117.180 114.554 -0.188 0.000 3.041 116 T HA 0.646 4.996 4.350 0.001 0.000 0.321 116 T C -1.640 172.892 174.700 -0.280 0.000 1.184 116 T CA -0.574 61.440 62.100 -0.144 0.000 1.050 116 T CB 1.290 70.121 68.868 -0.062 0.000 1.159 116 T HN 0.516 nan 8.240 nan 0.000 0.469 117 F N 0.979 121.034 119.950 0.174 0.000 2.563 117 F HA 0.531 5.059 4.527 0.001 0.000 0.316 117 F C 0.534 176.411 175.800 0.127 0.000 1.076 117 F CA -1.006 57.094 58.000 0.167 0.000 0.921 117 F CB 1.842 40.953 39.000 0.186 0.000 1.209 117 F HN 0.381 nan 8.300 nan 0.000 0.462 118 E N 2.994 123.392 120.200 0.330 0.000 2.102 118 E HA 0.382 4.733 4.350 0.001 0.000 0.263 118 E C -0.790 175.900 176.600 0.150 0.000 0.894 118 E CA -0.411 56.106 56.400 0.194 0.000 0.746 118 E CB 1.551 31.336 29.700 0.142 0.000 1.129 118 E HN 0.456 nan 8.360 nan 0.000 0.416 119 I N 5.255 125.870 120.570 0.074 0.000 2.517 119 I HA 0.081 4.251 4.170 0.001 0.000 0.285 119 I C -2.047 173.984 176.117 -0.145 0.000 1.106 119 I CA -1.805 59.452 61.300 -0.071 0.000 1.402 119 I CB 0.176 38.127 38.000 -0.082 0.000 1.399 119 I HN 0.163 nan 8.210 nan 0.000 0.535 120 P HA 0.060 nan 4.420 nan 0.000 0.264 120 P C -2.050 175.181 177.300 -0.115 0.000 1.193 120 P CA -0.871 62.098 63.100 -0.218 0.000 0.763 120 P CB 0.196 31.686 31.700 -0.351 0.000 0.810 121 P HA -0.140 nan 4.420 nan 0.000 0.218 121 P C 0.694 178.001 177.300 0.012 0.000 1.148 121 P CA 1.331 64.433 63.100 0.003 0.000 0.822 121 P CB -0.080 31.637 31.700 0.028 0.000 0.784 122 N N -0.705 117.994 118.700 -0.001 0.000 2.571 122 N HA -0.001 4.740 4.740 0.001 0.000 0.189 122 N C 0.447 175.973 175.510 0.026 0.000 1.154 122 N CA 0.502 53.561 53.050 0.014 0.000 0.907 122 N CB -0.270 38.223 38.487 0.010 0.000 0.977 122 N HN 0.276 nan 8.380 nan 0.000 0.449 123 L N 1.534 122.775 121.223 0.030 0.000 2.375 123 L HA 0.316 4.656 4.340 0.001 0.000 0.271 123 L C -1.975 174.977 176.870 0.136 0.000 1.107 123 L CA -1.828 53.060 54.840 0.079 0.000 0.806 123 L CB 0.420 42.543 42.059 0.107 0.000 1.146 123 L HN -0.204 nan 8.230 nan 0.000 0.447 124 P HA 0.052 nan 4.420 nan 0.000 0.269 124 P C -0.645 176.810 177.300 0.259 0.000 1.209 124 P CA -0.515 62.682 63.100 0.163 0.000 0.776 124 P CB 0.458 32.241 31.700 0.139 0.000 0.876 125 C N 1.013 120.446 119.300 0.222 0.000 2.563 125 C HA 0.212 4.672 4.460 0.001 0.000 0.358 125 C C 0.853 176.018 174.990 0.293 0.000 1.336 125 C CA -0.096 59.071 59.018 0.248 0.000 2.454 125 C CB -0.088 27.753 27.740 0.168 0.000 2.448 125 C HN 0.528 nan 8.230 nan 0.000 0.670 126 S N 0.595 116.476 115.700 0.301 0.000 2.525 126 S HA 0.352 4.822 4.470 0.001 0.000 0.285 126 S C -0.346 174.367 174.600 0.187 0.000 1.283 126 S CA -0.106 58.253 58.200 0.266 0.000 1.072 126 S CB 0.347 63.688 63.200 0.234 0.000 0.867 126 S HN 0.675 nan 8.310 nan 0.000 0.492 127 V N 3.909 123.919 119.914 0.159 0.000 2.932 127 V HA 0.730 4.850 4.120 0.001 0.000 0.307 127 V C -0.870 175.278 176.094 0.090 0.000 1.147 127 V CA -0.262 62.117 62.300 0.131 0.000 0.951 127 V CB 2.655 34.566 31.823 0.145 0.000 1.031 127 V HN 0.858 nan 8.190 nan 0.000 0.426 128 T N 6.726 121.314 114.554 0.056 0.000 2.912 128 T HA 0.654 5.005 4.350 0.001 0.000 0.299 128 T C -1.209 173.475 174.700 -0.027 0.000 1.052 128 T CA -0.338 61.765 62.100 0.005 0.000 0.996 128 T CB 1.592 70.458 68.868 -0.004 0.000 1.070 128 T HN 0.800 nan 8.240 nan 0.000 0.465 129 L N 2.623 123.800 121.223 -0.076 0.000 2.406 129 L HA 0.512 4.852 4.340 0.001 0.000 0.272 129 L C -1.159 175.605 176.870 -0.177 0.000 0.980 129 L CA -0.446 54.310 54.840 -0.140 0.000 0.831 129 L CB 1.681 43.633 42.059 -0.177 0.000 1.253 129 L HN 0.618 nan 8.230 nan 0.000 0.406 130 Q N 6.181 125.881 119.800 -0.166 0.000 2.425 130 Q HA 0.311 4.651 4.340 0.001 0.000 0.254 130 Q C -1.920 173.990 176.000 -0.150 0.000 1.032 130 Q CA -1.743 53.973 55.803 -0.145 0.000 0.798 130 Q CB 1.713 30.390 28.738 -0.103 0.000 1.210 130 Q HN 0.426 nan 8.270 nan 0.000 0.491 131 P HA -0.197 nan 4.420 nan 0.000 0.219 131 P C 0.181 177.467 177.300 -0.024 0.000 1.144 131 P CA 1.417 64.468 63.100 -0.082 0.000 0.806 131 P CB 0.088 31.801 31.700 0.022 0.000 0.771 132 G N -0.786 107.992 108.800 -0.036 0.000 2.764 132 G HA2 -0.129 3.832 3.960 0.001 0.000 0.686 132 G HA3 -0.129 3.832 3.960 0.001 0.000 0.686 132 G C -2.628 172.272 174.900 0.001 0.000 1.258 132 G CA -0.941 44.147 45.100 -0.019 0.000 0.846 132 G HN -0.049 nan 8.290 nan 0.000 0.596 133 P HA 0.149 nan 4.420 nan 0.000 0.229 133 P C 0.525 177.834 177.300 0.015 0.000 1.597 133 P CA 0.720 63.824 63.100 0.006 0.000 1.030 133 P CB 0.294 31.994 31.700 -0.000 0.000 1.897 134 E N 0.224 120.440 120.200 0.027 0.000 2.490 134 E HA -0.003 4.347 4.350 0.001 0.000 0.209 134 E C 0.822 177.446 176.600 0.039 0.000 0.971 134 E CA 0.494 56.914 56.400 0.034 0.000 0.988 134 E CB 0.296 30.024 29.700 0.047 0.000 1.029 134 E HN 0.065 nan 8.360 nan 0.000 0.496 135 D N -1.744 118.681 120.400 0.042 0.000 2.617 135 D HA 0.110 4.750 4.640 0.001 0.000 0.124 135 D C -0.955 175.370 176.300 0.041 0.000 1.490 135 D CA 1.441 55.468 54.000 0.046 0.000 1.487 135 D CB 0.841 41.681 40.800 0.065 0.000 1.992 135 D HN -0.063 nan 8.370 nan 0.000 0.237 136 T N -0.930 113.651 114.554 0.046 0.000 2.137 136 T HA 0.431 4.781 4.350 0.001 0.000 0.617 136 T C 0.261 174.990 174.700 0.049 0.000 1.157 136 T CA 0.633 62.754 62.100 0.035 0.000 2.705 136 T CB -0.785 68.100 68.868 0.028 0.000 1.947 136 T HN 0.952 nan 8.240 nan 0.000 0.423 137 G N 2.410 111.227 108.800 0.028 0.000 2.171 137 G HA2 -0.244 3.717 3.960 0.001 0.000 0.238 137 G HA3 -0.244 3.717 3.960 0.001 0.000 0.238 137 G C 0.059 174.981 174.900 0.038 0.000 1.039 137 G CA 0.624 45.745 45.100 0.036 0.000 0.759 137 G HN 0.882 nan 8.290 nan 0.000 0.501 138 K N -0.424 119.954 120.400 -0.037 0.000 2.592 138 K HA 0.569 4.890 4.320 0.001 0.000 0.203 138 K C 1.032 177.386 176.600 -0.410 0.000 1.070 138 K CA 0.170 56.372 56.287 -0.141 0.000 1.062 138 K CB 1.244 33.828 32.500 0.139 0.000 0.814 138 K HN 0.620 nan 8.250 nan 0.000 0.502 139 A N 1.355 123.964 122.820 -0.352 0.000 2.462 139 A HA 0.395 4.716 4.320 0.001 0.000 0.243 139 A C 0.454 177.744 177.584 -0.490 0.000 1.076 139 A CA -0.246 51.595 52.037 -0.326 0.000 0.773 139 A CB -0.214 18.658 19.000 -0.214 0.000 1.010 139 A HN 0.594 nan 8.150 nan 0.000 0.493 140 C N -0.699 118.386 119.300 -0.358 0.000 3.295 140 C HA 1.038 5.499 4.460 0.001 0.000 0.341 140 C C 0.095 174.939 174.990 -0.243 0.000 1.418 140 C CA -0.011 58.775 59.018 -0.388 0.000 1.240 140 C CB 1.075 28.616 27.740 -0.331 0.000 1.562 140 C HN 2.401 nan 8.230 nan 0.000 0.457 141 G N -0.627 107.965 108.800 -0.345 0.000 2.313 141 G HA2 0.565 4.525 3.960 0.001 0.000 0.296 141 G HA3 0.565 4.525 3.960 0.001 0.000 0.296 141 G C -2.258 172.590 174.900 -0.086 0.000 1.356 141 G CA -0.023 45.011 45.100 -0.109 0.000 0.833 141 G HN 1.560 nan 8.290 nan 0.000 0.552 142 V N 1.496 121.454 119.914 0.073 0.000 2.448 142 V HA 0.614 4.735 4.120 0.001 0.000 0.295 142 V C -1.002 175.105 176.094 0.022 0.000 1.025 142 V CA -0.643 61.705 62.300 0.080 0.000 0.859 142 V CB 1.639 33.554 31.823 0.152 0.000 0.988 142 V HN 0.700 nan 8.190 nan 0.000 0.431 143 D N 2.786 123.145 120.400 -0.068 0.000 2.601 143 D HA 0.468 5.109 4.640 0.001 0.000 0.230 143 D C -1.482 174.728 176.300 -0.150 0.000 1.106 143 D CA -0.274 53.714 54.000 -0.020 0.000 0.873 143 D CB 2.796 43.589 40.800 -0.012 0.000 1.515 143 D HN 0.380 nan 8.370 nan 0.000 0.468 144 Y N 0.614 120.930 120.300 0.027 0.000 2.341 144 Y HA 0.271 4.822 4.550 0.001 0.000 0.338 144 Y C 0.317 176.201 175.900 -0.026 0.000 0.965 144 Y CA -0.569 57.532 58.100 0.003 0.000 1.108 144 Y CB 1.972 40.437 38.460 0.010 0.000 1.180 144 Y HN 0.201 nan 8.280 nan 0.000 0.458 145 E N 2.829 123.058 120.200 0.050 0.000 2.210 145 E HA 0.572 4.923 4.350 0.001 0.000 0.266 145 E C -1.836 174.706 176.600 -0.096 0.000 0.883 145 E CA -0.715 55.672 56.400 -0.022 0.000 0.761 145 E CB 1.700 31.367 29.700 -0.055 0.000 1.156 145 E HN 0.450 nan 8.360 nan 0.000 0.412 146 V N 5.091 124.931 119.914 -0.123 0.000 2.370 146 V HA 0.303 4.424 4.120 0.001 0.000 0.279 146 V C -0.184 175.820 176.094 -0.149 0.000 1.029 146 V CA -0.402 61.786 62.300 -0.186 0.000 0.870 146 V CB 1.310 33.031 31.823 -0.170 0.000 0.984 146 V HN 0.564 nan 8.190 nan 0.000 0.451 147 K N 4.414 124.750 120.400 -0.106 0.000 2.450 147 K HA 0.778 5.099 4.320 0.001 0.000 0.257 147 K C -0.641 176.000 176.600 0.069 0.000 0.953 147 K CA -0.423 55.855 56.287 -0.014 0.000 0.844 147 K CB 1.577 34.090 32.500 0.022 0.000 1.103 147 K HN 0.747 nan 8.250 nan 0.000 0.429 148 A N 4.457 127.293 122.820 0.026 0.000 2.317 148 A HA 0.789 5.109 4.320 0.001 0.000 0.327 148 A C -1.025 176.654 177.584 0.159 0.000 1.178 148 A CA -0.667 51.364 52.037 -0.010 0.000 0.817 148 A CB 0.094 19.032 19.000 -0.104 0.000 1.189 148 A HN 0.732 nan 8.150 nan 0.000 0.489 149 F N -0.689 119.266 119.950 0.008 0.000 2.711 149 F HA 0.684 5.211 4.527 0.001 0.000 0.313 149 F C -0.988 174.856 175.800 0.073 0.000 1.141 149 F CA -1.413 56.604 58.000 0.028 0.000 0.941 149 F CB 0.626 39.638 39.000 0.020 0.000 1.349 149 F HN 0.443 nan 8.300 nan 0.000 0.464 150 C N 2.444 121.904 119.300 0.267 0.000 2.329 150 C HA 0.997 5.458 4.460 0.001 0.000 0.329 150 C C 0.135 175.288 174.990 0.271 0.000 1.275 150 C CA 0.043 59.151 59.018 0.150 0.000 1.726 150 C CB -0.118 27.710 27.740 0.147 0.000 2.291 150 C HN 1.123 nan 8.230 nan 0.000 0.514 151 A N 2.515 125.469 122.820 0.222 0.000 2.583 151 A HA 0.541 4.861 4.320 0.001 0.000 0.292 151 A C 0.096 177.815 177.584 0.225 0.000 1.045 151 A CA -0.426 51.769 52.037 0.264 0.000 0.672 151 A CB 0.564 19.821 19.000 0.427 0.000 1.283 151 A HN 0.737 nan 8.150 nan 0.000 0.419 152 E N -0.099 120.191 120.200 0.150 0.000 2.158 152 E HA -0.056 4.294 4.350 0.001 0.000 0.191 152 E C 0.439 177.161 176.600 0.204 0.000 0.982 152 E CA 1.547 58.012 56.400 0.109 0.000 0.823 152 E CB 0.021 29.748 29.700 0.045 0.000 0.766 152 E HN 0.713 nan 8.360 nan 0.000 0.468 153 N N -2.230 116.593 118.700 0.205 0.000 3.204 153 N HA 0.134 4.874 4.740 0.001 0.000 0.285 153 N C -0.085 175.374 175.510 -0.084 0.000 1.536 153 N CA -0.566 52.561 53.050 0.127 0.000 0.832 153 N CB 0.462 38.983 38.487 0.056 0.000 1.645 153 N HN -0.260 nan 8.380 nan 0.000 0.586 154 L N -0.035 121.049 121.223 -0.230 0.000 2.084 154 L HA 0.153 4.494 4.340 0.001 0.000 0.202 154 L C 2.278 179.073 176.870 -0.124 0.000 1.074 154 L CA 1.596 56.283 54.840 -0.254 0.000 0.757 154 L CB -1.126 40.778 42.059 -0.257 0.000 0.918 154 L HN 0.913 nan 8.230 nan 0.000 0.444 155 E N 0.516 120.663 120.200 -0.089 0.000 2.393 155 E HA -0.243 4.108 4.350 0.001 0.000 0.201 155 E C 0.801 177.361 176.600 -0.066 0.000 1.025 155 E CA 0.429 56.786 56.400 -0.072 0.000 0.856 155 E CB -0.401 29.270 29.700 -0.048 0.000 0.771 155 E HN 0.540 nan 8.360 nan 0.000 0.526 156 E N 1.833 122.003 120.200 -0.050 0.000 2.414 156 E HA -0.003 4.348 4.350 0.001 0.000 0.263 156 E C -0.630 175.930 176.600 -0.067 0.000 1.000 156 E CA -0.248 56.132 56.400 -0.033 0.000 0.914 156 E CB 0.649 30.358 29.700 0.014 0.000 0.948 156 E HN 0.102 nan 8.360 nan 0.000 0.444 157 K N 3.546 123.908 120.400 -0.062 0.000 2.469 157 K HA 0.119 4.439 4.320 0.001 0.000 0.274 157 K C -0.132 176.420 176.600 -0.081 0.000 0.983 157 K CA 0.357 56.594 56.287 -0.083 0.000 0.974 157 K CB 0.466 32.926 32.500 -0.066 0.000 0.913 157 K HN 0.447 nan 8.250 nan 0.000 0.493 158 I N 2.242 122.736 120.570 -0.126 0.000 2.355 158 I HA 0.102 4.273 4.170 0.001 0.000 0.288 158 I C 0.229 176.345 176.117 -0.000 0.000 0.999 158 I CA -0.627 60.603 61.300 -0.117 0.000 1.163 158 I CB 0.986 38.771 38.000 -0.359 0.000 1.316 158 I HN 0.600 nan 8.210 nan 0.000 0.454 159 H N 6.377 125.421 119.070 -0.045 0.000 2.803 159 H HA 0.116 4.673 4.556 0.001 0.000 0.330 159 H C 0.727 176.041 175.328 -0.023 0.000 1.057 159 H CA -0.224 55.810 56.048 -0.023 0.000 1.458 159 H CB 1.128 30.896 29.762 0.011 0.000 1.470 159 H HN 0.583 nan 8.280 nan 0.000 0.560 160 K N 3.837 124.342 120.400 0.175 0.000 2.103 160 K HA -0.156 4.164 4.320 0.001 0.000 0.207 160 K C 2.016 178.518 176.600 -0.163 0.000 1.048 160 K CA 1.231 57.511 56.287 -0.011 0.000 0.930 160 K CB 0.112 32.628 32.500 0.027 0.000 0.716 160 K HN 0.667 nan 8.250 nan 0.000 0.444 161 R N 0.451 120.678 120.500 -0.456 0.000 2.189 161 R HA -0.053 4.287 4.340 0.001 0.000 0.223 161 R C 1.395 177.529 176.300 -0.277 0.000 1.092 161 R CA 0.922 56.782 56.100 -0.399 0.000 0.989 161 R CB -0.344 29.633 30.300 -0.538 0.000 0.876 161 R HN 0.346 nan 8.270 nan 0.000 0.457 162 N N 0.846 119.400 118.700 -0.243 0.000 2.398 162 N HA -0.039 4.702 4.740 0.001 0.000 0.188 162 N C -0.300 175.232 175.510 0.037 0.000 1.122 162 N CA -0.055 52.972 53.050 -0.037 0.000 0.866 162 N CB 0.444 38.986 38.487 0.092 0.000 0.970 162 N HN 0.139 nan 8.380 nan 0.000 0.462 163 S N -1.045 114.657 115.700 0.002 0.000 2.638 163 S HA 0.592 5.063 4.470 0.001 0.000 0.302 163 S C -0.776 173.822 174.600 -0.004 0.000 1.096 163 S CA -0.744 57.489 58.200 0.055 0.000 0.953 163 S CB 2.548 65.779 63.200 0.051 0.000 1.107 163 S HN -0.159 nan 8.310 nan 0.000 0.503 164 V N 1.112 121.029 119.914 0.005 0.000 2.638 164 V HA 0.679 4.799 4.120 0.001 0.000 0.306 164 V C -1.412 174.647 176.094 -0.059 0.000 1.052 164 V CA -0.693 61.580 62.300 -0.044 0.000 0.885 164 V CB 1.881 33.664 31.823 -0.068 0.000 0.999 164 V HN 1.024 nan 8.190 nan 0.000 0.424 165 R N 5.665 126.119 120.500 -0.077 0.000 2.534 165 R HA 0.806 5.146 4.340 0.001 0.000 0.301 165 R C -1.827 174.391 176.300 -0.137 0.000 0.961 165 R CA -0.645 55.400 56.100 -0.092 0.000 0.871 165 R CB 1.997 32.258 30.300 -0.064 0.000 1.170 165 R HN 0.531 nan 8.270 nan 0.000 0.446 166 L N 2.190 123.291 121.223 -0.203 0.000 2.410 166 L HA 0.450 4.791 4.340 0.001 0.000 0.270 166 L C -0.692 176.108 176.870 -0.116 0.000 0.983 166 L CA -0.795 53.837 54.840 -0.348 0.000 0.822 166 L CB 2.133 43.652 42.059 -0.900 0.000 1.285 166 L HN 0.292 nan 8.230 nan 0.000 0.409 167 V N 4.285 124.270 119.914 0.119 0.000 2.348 167 V HA 0.457 4.578 4.120 0.001 0.000 0.270 167 V C 0.295 176.579 176.094 0.318 0.000 1.037 167 V CA -0.453 61.952 62.300 0.176 0.000 0.872 167 V CB 0.878 32.791 31.823 0.149 0.000 1.002 167 V HN 0.658 nan 8.190 nan 0.000 0.464 168 I N 2.924 123.652 120.570 0.264 0.000 2.793 168 I HA 0.728 4.899 4.170 0.001 0.000 0.313 168 I C -0.071 176.182 176.117 0.226 0.000 0.998 168 I CA -1.027 60.466 61.300 0.321 0.000 1.140 168 I CB 1.503 39.679 38.000 0.292 0.000 1.327 168 I HN 0.390 nan 8.210 nan 0.000 0.491 169 R N 2.133 122.750 120.500 0.195 0.000 2.637 169 R HA 0.446 4.787 4.340 0.001 0.000 0.291 169 R C -0.917 175.404 176.300 0.035 0.000 0.963 169 R CA -0.998 55.174 56.100 0.119 0.000 0.901 169 R CB 2.264 32.609 30.300 0.075 0.000 1.160 169 R HN 0.574 nan 8.270 nan 0.000 0.457 170 K N 3.025 123.369 120.400 -0.094 0.000 2.293 170 K HA 0.289 4.610 4.320 0.001 0.000 0.267 170 K C -0.516 176.067 176.600 -0.028 0.000 1.010 170 K CA -0.509 55.672 56.287 -0.176 0.000 0.875 170 K CB 1.122 33.334 32.500 -0.480 0.000 1.106 170 K HN 0.468 nan 8.250 nan 0.000 0.450 171 V N 0.952 120.833 119.914 -0.055 0.000 2.769 171 V HA 0.489 4.610 4.120 0.001 0.000 0.312 171 V C -0.826 175.276 176.094 0.013 0.000 1.058 171 V CA -1.022 61.253 62.300 -0.041 0.000 0.952 171 V CB 1.597 33.245 31.823 -0.292 0.000 1.019 171 V HN 0.761 nan 8.190 nan 0.000 0.445 172 Q N 1.975 121.846 119.800 0.117 0.000 2.290 172 Q HA 0.525 4.866 4.340 0.001 0.000 0.259 172 Q C -1.436 174.689 176.000 0.207 0.000 0.941 172 Q CA -0.302 55.578 55.803 0.128 0.000 0.912 172 Q CB 1.387 30.199 28.738 0.123 0.000 1.244 172 Q HN 0.895 nan 8.270 nan 0.000 0.441 173 Y N 2.365 122.686 120.300 0.035 0.000 2.549 173 Y HA 0.828 5.379 4.550 0.001 0.000 0.339 173 Y C -1.579 174.389 175.900 0.115 0.000 1.053 173 Y CA -0.814 57.342 58.100 0.094 0.000 1.105 173 Y CB 1.855 40.311 38.460 -0.008 0.000 1.258 173 Y HN 0.700 nan 8.280 nan 0.000 0.478 174 A N 5.875 128.045 122.820 -1.085 0.000 2.513 174 A HA 0.562 4.882 4.320 0.001 0.000 0.296 174 A C -3.219 173.812 177.584 -0.922 0.000 1.052 174 A CA -1.576 50.030 52.037 -0.718 0.000 0.714 174 A CB 1.360 20.197 19.000 -0.273 0.000 1.279 174 A HN 0.480 nan 8.150 nan 0.000 0.397 175 P HA 0.214 nan 4.420 nan 0.000 0.275 175 P C -0.443 176.855 177.300 -0.002 0.000 1.228 175 P CA 0.077 63.161 63.100 -0.027 0.000 0.786 175 P CB 0.731 32.520 31.700 0.149 0.000 0.927 176 E N 2.271 122.525 120.200 0.090 0.000 2.480 176 E HA -0.007 4.343 4.350 0.001 0.000 0.258 176 E C 0.393 176.988 176.600 -0.008 0.000 0.984 176 E CA 0.112 56.518 56.400 0.010 0.000 0.930 176 E CB 0.253 29.976 29.700 0.038 0.000 0.936 176 E HN 0.204 nan 8.360 nan 0.000 0.466 177 R N 4.324 124.800 120.500 -0.041 0.000 2.449 177 R HA 0.026 4.367 4.340 0.001 0.000 0.296 177 R C -1.606 174.683 176.300 -0.018 0.000 1.047 177 R CA -0.989 55.096 56.100 -0.025 0.000 1.018 177 R CB 0.039 30.320 30.300 -0.031 0.000 0.962 177 R HN 0.490 nan 8.270 nan 0.000 0.428 178 P HA -0.072 nan 4.420 nan 0.000 0.196 178 P C 0.460 177.756 177.300 -0.006 0.000 1.105 178 P CA 0.533 63.632 63.100 -0.002 0.000 0.866 178 P CB -0.194 31.510 31.700 0.005 0.000 0.706 179 G N 0.289 109.088 108.800 -0.002 0.000 2.498 179 G HA2 -0.182 3.779 3.960 0.001 0.000 0.668 179 G HA3 -0.182 3.779 3.960 0.001 0.000 0.668 179 G C -2.091 172.807 174.900 -0.003 0.000 1.358 179 G CA -0.127 44.972 45.100 -0.001 0.000 0.901 179 G HN 0.295 nan 8.290 nan 0.000 0.521 180 P HA 0.317 nan 4.420 nan 0.000 0.276 180 P C 0.080 177.379 177.300 -0.002 0.000 1.252 180 P CA -0.408 62.691 63.100 -0.001 0.000 0.802 180 P CB 0.422 32.123 31.700 0.001 0.000 1.035 181 Q N 1.665 121.464 119.800 -0.002 0.000 2.428 181 Q HA 0.112 4.452 4.340 0.001 0.000 0.276 181 Q C -1.672 174.333 176.000 0.008 0.000 1.059 181 Q CA -1.128 54.675 55.803 0.000 0.000 0.923 181 Q CB -0.638 28.101 28.738 0.002 0.000 1.283 181 Q HN 0.397 nan 8.270 nan 0.000 0.447 182 P HA -0.088 nan 4.420 nan 0.000 0.268 182 P C -0.218 177.103 177.300 0.035 0.000 1.205 182 P CA 0.008 63.126 63.100 0.030 0.000 0.771 182 P CB 0.571 32.299 31.700 0.047 0.000 0.858 183 T N 1.287 115.863 114.554 0.035 0.000 2.937 183 T HA 0.310 4.660 4.350 0.001 0.000 0.316 183 T C 0.252 174.980 174.700 0.046 0.000 1.079 183 T CA -0.212 61.909 62.100 0.035 0.000 1.131 183 T CB -0.154 68.734 68.868 0.033 0.000 1.000 183 T HN 0.531 nan 8.240 nan 0.000 0.549 184 A N 4.152 126.999 122.820 0.045 0.000 2.293 184 A HA 0.622 4.943 4.320 0.001 0.000 0.302 184 A C 0.099 177.718 177.584 0.059 0.000 1.119 184 A CA -0.712 51.359 52.037 0.057 0.000 0.823 184 A CB 0.491 19.524 19.000 0.056 0.000 1.097 184 A HN 0.866 nan 8.150 nan 0.000 0.491 185 E N 0.563 120.802 120.200 0.065 0.000 2.202 185 E HA 0.603 4.954 4.350 0.001 0.000 0.272 185 E C -0.375 176.257 176.600 0.054 0.000 0.951 185 E CA -0.239 56.192 56.400 0.053 0.000 0.813 185 E CB 1.915 31.646 29.700 0.051 0.000 1.151 185 E HN 0.788 nan 8.360 nan 0.000 0.398 186 T N -1.715 112.852 114.554 0.023 0.000 2.883 186 T HA 0.634 4.984 4.350 0.001 0.000 0.301 186 T C -0.510 174.125 174.700 -0.108 0.000 1.158 186 T CA -0.796 61.291 62.100 -0.023 0.000 1.007 186 T CB 2.128 71.001 68.868 0.009 0.000 1.186 186 T HN 0.290 nan 8.240 nan 0.000 0.499 187 T N 0.612 115.037 114.554 -0.215 0.000 2.956 187 T HA 0.607 4.957 4.350 0.001 0.000 0.312 187 T C -1.594 172.900 174.700 -0.343 0.000 1.151 187 T CA -0.802 61.177 62.100 -0.203 0.000 1.024 187 T CB 1.212 70.019 68.868 -0.102 0.000 1.140 187 T HN 0.796 nan 8.240 nan 0.000 0.473 188 R N 3.218 123.550 120.500 -0.280 0.000 2.437 188 R HA 0.612 4.953 4.340 0.001 0.000 0.310 188 R C -0.658 175.513 176.300 -0.216 0.000 0.955 188 R CA -0.856 55.068 56.100 -0.295 0.000 0.851 188 R CB 2.026 32.187 30.300 -0.232 0.000 1.161 188 R HN 0.541 nan 8.270 nan 0.000 0.446 189 Q N 2.461 122.105 119.800 -0.261 0.000 2.331 189 Q HA 0.376 4.716 4.340 0.001 0.000 0.272 189 Q C -1.426 174.408 176.000 -0.277 0.000 1.062 189 Q CA -0.732 54.974 55.803 -0.162 0.000 0.806 189 Q CB 2.152 30.848 28.738 -0.071 0.000 1.312 189 Q HN 0.399 nan 8.270 nan 0.000 0.431 190 F N 2.681 122.630 119.950 -0.002 0.000 2.408 190 F HA 0.368 4.895 4.527 0.001 0.000 0.344 190 F C 0.065 175.865 175.800 -0.000 0.000 1.112 190 F CA -0.483 57.519 58.000 0.003 0.000 1.096 190 F CB 0.761 39.763 39.000 0.004 0.000 1.129 190 F HN 0.302 nan 8.300 nan 0.000 0.486 191 L N 5.613 126.916 121.223 0.134 0.000 2.502 191 L HA 0.292 4.633 4.340 0.001 0.000 0.247 191 L C -0.403 176.515 176.870 0.080 0.000 1.180 191 L CA -0.634 54.253 54.840 0.078 0.000 0.956 191 L CB 0.376 42.452 42.059 0.028 0.000 1.282 191 L HN 0.608 nan 8.230 nan 0.000 0.470 192 M N 0.641 120.296 119.600 0.092 0.000 2.212 192 M HA -0.197 4.283 4.480 0.001 0.000 0.193 192 M C -0.076 176.272 176.300 0.079 0.000 0.493 192 M CA 0.907 56.247 55.300 0.066 0.000 0.427 192 M CB -2.191 30.433 32.600 0.040 0.000 1.120 192 M HN 0.745 nan 8.290 nan 0.000 0.929 193 S N -2.717 113.063 115.700 0.134 0.000 2.556 193 S HA 0.616 5.087 4.470 0.001 0.000 0.271 193 S C 0.237 174.973 174.600 0.226 0.000 1.135 193 S CA -0.373 57.916 58.200 0.147 0.000 0.858 193 S CB 2.498 65.775 63.200 0.128 0.000 1.114 193 S HN 0.282 nan 8.310 nan 0.000 0.468 194 D N 0.897 121.397 120.400 0.167 0.000 2.194 194 D HA 0.097 4.737 4.640 0.001 0.000 0.204 194 D C 0.183 176.669 176.300 0.311 0.000 0.964 194 D CA 1.295 55.395 54.000 0.168 0.000 0.846 194 D CB 0.183 41.039 40.800 0.094 0.000 0.962 194 D HN 0.555 nan 8.370 nan 0.000 0.490 195 K N 0.085 120.639 120.400 0.256 0.000 2.267 195 K HA 0.426 4.746 4.320 0.001 0.000 0.246 195 K C -2.517 174.068 176.600 -0.025 0.000 0.954 195 K CA -2.018 54.385 56.287 0.193 0.000 0.824 195 K CB 2.457 35.010 32.500 0.089 0.000 1.167 195 K HN 0.014 nan 8.250 nan 0.000 0.431 196 P HA 0.268 nan 4.420 nan 0.000 0.284 196 P C -1.243 175.903 177.300 -0.258 0.000 1.287 196 P CA -0.735 61.977 63.100 -0.646 0.000 0.824 196 P CB 1.025 31.997 31.700 -1.212 0.000 1.180 197 L N 1.165 122.255 121.223 -0.222 0.000 2.289 197 L HA 0.421 4.761 4.340 0.001 0.000 0.285 197 L C -0.196 176.637 176.870 -0.062 0.000 1.049 197 L CA -0.589 54.197 54.840 -0.090 0.000 0.804 197 L CB 0.455 42.469 42.059 -0.076 0.000 1.195 197 L HN 0.450 nan 8.230 nan 0.000 0.428 198 H N 5.945 124.970 119.070 -0.076 0.000 2.511 198 H HA 0.394 4.950 4.556 0.001 0.000 0.328 198 H C -1.598 173.737 175.328 0.011 0.000 1.044 198 H CA -0.637 55.389 56.048 -0.037 0.000 1.212 198 H CB 1.917 31.672 29.762 -0.010 0.000 1.428 198 H HN 0.582 nan 8.280 nan 0.000 0.483 199 L N 5.095 126.361 121.223 0.072 0.000 2.313 199 L HA 0.428 4.769 4.340 0.001 0.000 0.283 199 L C -0.691 176.283 176.870 0.174 0.000 1.013 199 L CA -0.340 54.578 54.840 0.129 0.000 0.816 199 L CB 1.450 43.525 42.059 0.026 0.000 1.236 199 L HN 0.777 nan 8.230 nan 0.000 0.419 200 E N 4.366 124.727 120.200 0.268 0.000 2.256 200 E HA 0.845 5.196 4.350 0.001 0.000 0.268 200 E C -1.895 174.822 176.600 0.194 0.000 0.877 200 E CA -0.739 55.806 56.400 0.241 0.000 0.757 200 E CB 1.872 31.757 29.700 0.308 0.000 1.183 200 E HN 0.921 nan 8.360 nan 0.000 0.418 201 A N 2.523 125.427 122.820 0.139 0.000 2.572 201 A HA 0.797 5.118 4.320 0.001 0.000 0.295 201 A C -1.168 176.476 177.584 0.099 0.000 1.072 201 A CA -0.334 51.779 52.037 0.127 0.000 0.691 201 A CB 1.910 20.980 19.000 0.116 0.000 1.291 201 A HN 0.732 nan 8.150 nan 0.000 0.404 202 S N 0.306 116.061 115.700 0.092 0.000 2.570 202 S HA 0.768 5.238 4.470 0.001 0.000 0.270 202 S C -1.113 173.531 174.600 0.074 0.000 1.149 202 S CA -0.747 57.500 58.200 0.078 0.000 0.837 202 S CB 0.737 63.975 63.200 0.063 0.000 1.124 202 S HN 0.800 nan 8.310 nan 0.000 0.465 203 L N 2.014 123.286 121.223 0.082 0.000 2.360 203 L HA 0.447 4.788 4.340 0.001 0.000 0.271 203 L C 1.253 178.184 176.870 0.101 0.000 1.057 203 L CA -0.952 53.945 54.840 0.095 0.000 0.803 203 L CB 0.945 43.086 42.059 0.137 0.000 1.207 203 L HN 0.956 nan 8.230 nan 0.000 0.445 204 D N 0.610 121.081 120.400 0.119 0.000 2.178 204 D HA -0.105 4.536 4.640 0.001 0.000 0.202 204 D C 0.144 176.447 176.300 0.006 0.000 0.974 204 D CA 1.282 55.322 54.000 0.066 0.000 0.841 204 D CB 0.262 41.100 40.800 0.063 0.000 0.953 204 D HN 0.477 nan 8.370 nan 0.000 0.478 205 K N -0.969 119.419 120.400 -0.018 0.000 2.466 205 K HA 0.311 4.632 4.320 0.001 0.000 0.260 205 K C 0.494 176.997 176.600 -0.162 0.000 1.011 205 K CA -0.716 55.417 56.287 -0.258 0.000 0.871 205 K CB 2.295 34.369 32.500 -0.709 0.000 1.404 205 K HN -0.192 nan 8.250 nan 0.000 0.450 206 E N 0.520 120.617 120.200 -0.172 0.000 2.166 206 E HA 0.109 4.459 4.350 0.001 0.000 0.192 206 E C -0.208 176.355 176.600 -0.061 0.000 0.967 206 E CA 0.471 56.849 56.400 -0.035 0.000 0.840 206 E CB 0.433 30.112 29.700 -0.035 0.000 0.795 206 E HN 0.371 nan 8.360 nan 0.000 0.470 207 I N 1.388 121.775 120.570 -0.305 0.000 2.404 207 I HA 0.280 4.450 4.170 0.001 0.000 0.293 207 I C -1.156 174.519 176.117 -0.736 0.000 0.992 207 I CA -0.762 60.317 61.300 -0.369 0.000 1.149 207 I CB 1.191 38.970 38.000 -0.367 0.000 1.315 207 I HN 0.015 nan 8.210 nan 0.000 0.446 208 Y N 4.561 124.623 120.300 -0.397 0.000 2.570 208 Y HA 0.546 5.097 4.550 0.001 0.000 0.345 208 Y C -0.743 174.746 175.900 -0.685 0.000 1.014 208 Y CA -0.713 57.104 58.100 -0.472 0.000 1.063 208 Y CB 1.768 40.063 38.460 -0.276 0.000 1.272 208 Y HN 0.313 nan 8.280 nan 0.000 0.477 209 Y N -0.802 119.522 120.300 0.041 0.000 2.528 209 Y HA 0.394 4.945 4.550 0.001 0.000 0.335 209 Y C -0.157 175.676 175.900 -0.111 0.000 1.093 209 Y CA -1.284 56.757 58.100 -0.098 0.000 1.134 209 Y CB 0.878 39.318 38.460 -0.033 0.000 1.253 209 Y HN 0.550 nan 8.280 nan 0.000 0.478 210 H N 0.305 119.465 119.070 0.150 0.000 3.064 210 H HA 0.226 4.782 4.556 0.001 0.000 0.329 210 H C 1.113 176.499 175.328 0.098 0.000 1.020 210 H CA 1.554 57.648 56.048 0.077 0.000 1.402 210 H CB 0.215 30.005 29.762 0.046 0.000 1.379 210 H HN 0.943 nan 8.280 nan 0.000 0.594 211 G N 2.003 110.912 108.800 0.181 0.000 2.234 211 G HA2 -0.346 3.614 3.960 0.001 0.000 0.260 211 G HA3 -0.346 3.614 3.960 0.001 0.000 0.260 211 G C 0.361 175.260 174.900 -0.002 0.000 0.987 211 G CA 0.272 45.462 45.100 0.149 0.000 0.625 211 G HN 0.697 nan 8.290 nan 0.000 0.532 212 E N 1.952 122.164 120.200 0.020 0.000 2.289 212 E HA 0.457 4.808 4.350 0.001 0.000 0.278 212 E C -2.170 174.388 176.600 -0.070 0.000 1.032 212 E CA -1.953 54.471 56.400 0.039 0.000 0.854 212 E CB 1.001 30.796 29.700 0.159 0.000 1.046 212 E HN 0.203 nan 8.360 nan 0.000 0.409 213 P HA 0.111 nan 4.420 nan 0.000 0.271 213 P C -0.775 176.435 177.300 -0.150 0.000 1.218 213 P CA 0.216 63.239 63.100 -0.128 0.000 0.780 213 P CB 0.556 32.219 31.700 -0.060 0.000 0.901 214 I N 1.385 121.765 120.570 -0.316 0.000 2.378 214 I HA 0.216 4.387 4.170 0.001 0.000 0.291 214 I C 0.080 176.057 176.117 -0.233 0.000 0.992 214 I CA -0.333 60.663 61.300 -0.507 0.000 1.154 214 I CB 1.519 38.946 38.000 -0.956 0.000 1.315 214 I HN 0.171 nan 8.210 nan 0.000 0.448 215 S N 5.198 120.840 115.700 -0.096 0.000 2.433 215 S HA 0.481 4.952 4.470 0.001 0.000 0.310 215 S C -0.309 174.287 174.600 -0.006 0.000 1.097 215 S CA -0.553 57.630 58.200 -0.027 0.000 1.103 215 S CB 1.484 64.689 63.200 0.008 0.000 0.992 215 S HN 0.296 nan 8.310 nan 0.000 0.469 216 V N 5.067 124.997 119.914 0.028 0.000 2.347 216 V HA 0.353 4.473 4.120 0.001 0.000 0.280 216 V C 0.288 176.453 176.094 0.118 0.000 1.021 216 V CA -1.024 61.317 62.300 0.068 0.000 0.847 216 V CB 1.174 33.050 31.823 0.087 0.000 0.990 216 V HN 0.783 nan 8.190 nan 0.000 0.444 217 N N 4.282 123.039 118.700 0.095 0.000 2.408 217 N HA 0.259 4.999 4.740 0.001 0.000 0.257 217 N C -0.937 174.668 175.510 0.159 0.000 1.064 217 N CA -0.045 53.065 53.050 0.099 0.000 0.952 217 N CB 1.672 40.199 38.487 0.067 0.000 1.093 217 N HN 0.436 nan 8.380 nan 0.000 0.490 218 V N 3.944 123.989 119.914 0.218 0.000 2.398 218 V HA 0.196 4.317 4.120 0.001 0.000 0.286 218 V C -0.439 175.830 176.094 0.291 0.000 1.026 218 V CA -0.702 61.767 62.300 0.281 0.000 0.868 218 V CB 0.914 32.988 31.823 0.418 0.000 0.982 218 V HN 0.666 nan 8.190 nan 0.000 0.443 219 H N 3.552 122.733 119.070 0.184 0.000 2.646 219 H HA 0.690 5.247 4.556 0.001 0.000 0.328 219 H C -1.194 174.251 175.328 0.196 0.000 0.998 219 H CA -0.393 55.754 56.048 0.165 0.000 1.225 219 H CB 1.647 31.461 29.762 0.086 0.000 1.457 219 H HN 0.434 nan 8.280 nan 0.000 0.505 220 V N 5.376 125.245 119.914 -0.075 0.000 2.384 220 V HA 0.293 4.413 4.120 0.001 0.000 0.287 220 V C -0.100 175.948 176.094 -0.076 0.000 1.020 220 V CA -0.686 61.621 62.300 0.012 0.000 0.850 220 V CB 1.667 33.509 31.823 0.033 0.000 0.987 220 V HN 0.889 nan 8.190 nan 0.000 0.436 221 T N 3.982 118.556 114.554 0.033 0.000 2.947 221 T HA 0.229 4.579 4.350 0.001 0.000 0.337 221 T C 0.061 174.782 174.700 0.034 0.000 1.139 221 T CA -0.278 61.837 62.100 0.025 0.000 0.992 221 T CB 0.039 68.934 68.868 0.045 0.000 1.043 221 T HN 0.571 nan 8.240 nan 0.000 0.498 222 N N 3.368 122.073 118.700 0.008 0.000 2.602 222 N HA 0.127 4.867 4.740 0.001 0.000 0.238 222 N C 0.343 175.853 175.510 -0.001 0.000 1.084 222 N CA -0.542 52.505 53.050 -0.004 0.000 0.952 222 N CB 0.197 38.674 38.487 -0.017 0.000 1.244 222 N HN 0.339 nan 8.380 nan 0.000 0.512 223 N N 1.423 120.121 118.700 -0.004 0.000 2.322 223 N HA 0.002 4.742 4.740 0.001 0.000 0.216 223 N C 0.153 175.667 175.510 0.006 0.000 1.144 223 N CA 0.070 53.122 53.050 0.004 0.000 0.830 223 N CB 0.389 38.880 38.487 0.007 0.000 1.034 223 N HN 0.613 nan 8.380 nan 0.000 0.484 224 T N -1.225 113.328 114.554 -0.001 0.000 2.922 224 T HA 0.240 4.590 4.350 0.001 0.000 0.281 224 T C 0.960 175.666 174.700 0.011 0.000 1.005 224 T CA -0.730 61.376 62.100 0.010 0.000 0.982 224 T CB 1.195 70.064 68.868 0.002 0.000 1.158 224 T HN 0.040 nan 8.240 nan 0.000 0.566 225 N N -0.307 118.403 118.700 0.016 0.000 2.270 225 N HA 0.123 4.864 4.740 0.001 0.000 0.198 225 N C -0.096 175.418 175.510 0.006 0.000 1.117 225 N CA -0.332 52.725 53.050 0.012 0.000 0.845 225 N CB -0.046 38.451 38.487 0.017 0.000 0.980 225 N HN 0.352 nan 8.380 nan 0.000 0.486 226 K N 0.123 120.524 120.400 0.001 0.000 2.109 226 K HA 0.407 4.727 4.320 0.001 0.000 0.243 226 K C -0.218 176.372 176.600 -0.017 0.000 1.006 226 K CA -0.260 56.023 56.287 -0.006 0.000 0.917 226 K CB 0.716 33.212 32.500 -0.007 0.000 1.081 226 K HN -0.058 nan 8.250 nan 0.000 0.468 227 T N 0.402 114.942 114.554 -0.023 0.000 2.829 227 T HA 0.286 4.636 4.350 0.001 0.000 0.280 227 T C -0.430 174.238 174.700 -0.052 0.000 0.999 227 T CA -0.652 61.427 62.100 -0.035 0.000 0.983 227 T CB 1.663 70.514 68.868 -0.027 0.000 0.968 227 T HN 0.113 nan 8.240 nan 0.000 0.446 228 V N 4.510 124.376 119.914 -0.081 0.000 2.432 228 V HA 0.187 4.307 4.120 0.001 0.000 0.271 228 V C 1.133 177.165 176.094 -0.103 0.000 1.046 228 V CA -0.066 62.170 62.300 -0.106 0.000 0.945 228 V CB 1.006 32.729 31.823 -0.167 0.000 0.992 228 V HN 0.824 nan 8.190 nan 0.000 0.471 229 K N 3.615 123.968 120.400 -0.078 0.000 2.186 229 K HA 0.085 4.406 4.320 0.001 0.000 0.202 229 K C 0.384 176.943 176.600 -0.068 0.000 1.052 229 K CA 0.746 56.996 56.287 -0.061 0.000 0.965 229 K CB 0.200 32.675 32.500 -0.042 0.000 0.746 229 K HN 0.785 nan 8.250 nan 0.000 0.457 230 K N -0.432 119.917 120.400 -0.085 0.000 2.607 230 K HA 0.408 4.729 4.320 0.001 0.000 0.287 230 K C -1.436 175.094 176.600 -0.116 0.000 0.996 230 K CA -0.782 55.453 56.287 -0.087 0.000 0.876 230 K CB 1.240 33.706 32.500 -0.057 0.000 1.496 230 K HN -0.170 nan 8.250 nan 0.000 0.415 231 I N 1.065 121.555 120.570 -0.133 0.000 2.509 231 I HA 0.395 4.566 4.170 0.001 0.000 0.293 231 I C -0.951 175.044 176.117 -0.204 0.000 1.020 231 I CA -1.004 60.185 61.300 -0.184 0.000 1.088 231 I CB 2.206 40.061 38.000 -0.243 0.000 1.267 231 I HN 0.473 nan 8.210 nan 0.000 0.430 232 K N 6.612 126.905 120.400 -0.178 0.000 2.358 232 K HA 0.609 4.930 4.320 0.001 0.000 0.260 232 K C -1.175 175.327 176.600 -0.163 0.000 0.956 232 K CA -0.687 55.510 56.287 -0.150 0.000 0.834 232 K CB 2.262 34.711 32.500 -0.086 0.000 1.102 232 K HN 0.384 nan 8.250 nan 0.000 0.431 233 I N 2.510 122.969 120.570 -0.185 0.000 2.404 233 I HA 0.309 4.480 4.170 0.001 0.000 0.293 233 I C 0.235 176.308 176.117 -0.075 0.000 0.992 233 I CA -0.478 60.734 61.300 -0.146 0.000 1.149 233 I CB 1.351 39.231 38.000 -0.199 0.000 1.315 233 I HN 0.664 nan 8.210 nan 0.000 0.446 234 S N 4.939 120.620 115.700 -0.033 0.000 2.607 234 S HA 0.799 5.269 4.470 0.001 0.000 0.273 234 S C -1.065 173.556 174.600 0.034 0.000 1.148 234 S CA -0.728 57.469 58.200 -0.005 0.000 0.833 234 S CB 2.340 65.541 63.200 0.002 0.000 1.130 234 S HN 0.220 nan 8.310 nan 0.000 0.470 235 V N 1.545 121.491 119.914 0.053 0.000 2.495 235 V HA 0.633 4.753 4.120 0.001 0.000 0.298 235 V C -0.385 175.782 176.094 0.123 0.000 1.031 235 V CA -0.654 61.727 62.300 0.135 0.000 0.871 235 V CB 1.483 33.388 31.823 0.136 0.000 0.988 235 V HN 0.909 nan 8.190 nan 0.000 0.432 236 R N 2.944 123.522 120.500 0.130 0.000 2.599 236 R HA 0.556 4.896 4.340 0.001 0.000 0.295 236 R C -0.741 175.468 176.300 -0.153 0.000 0.963 236 R CA -0.611 55.446 56.100 -0.072 0.000 0.883 236 R CB 2.288 32.445 30.300 -0.239 0.000 1.171 236 R HN 0.740 nan 8.270 nan 0.000 0.450 237 Q N 2.584 122.215 119.800 -0.281 0.000 2.256 237 Q HA 0.299 4.640 4.340 0.001 0.000 0.257 237 Q C -1.409 174.235 176.000 -0.594 0.000 0.936 237 Q CA -0.577 54.928 55.803 -0.496 0.000 0.903 237 Q CB 1.051 29.589 28.738 -0.334 0.000 1.263 237 Q HN 0.590 nan 8.270 nan 0.000 0.440 238 Y N 0.796 120.925 120.300 -0.285 0.000 2.350 238 Y HA 0.631 5.182 4.550 0.001 0.000 0.338 238 Y C -0.297 175.528 175.900 -0.124 0.000 0.961 238 Y CA -0.757 57.263 58.100 -0.133 0.000 1.100 238 Y CB 2.310 40.705 38.460 -0.109 0.000 1.179 238 Y HN 0.666 nan 8.280 nan 0.000 0.454 239 A N 2.933 125.820 122.820 0.112 0.000 2.357 239 A HA 0.622 4.943 4.320 0.001 0.000 0.295 239 A C -1.561 176.147 177.584 0.206 0.000 1.121 239 A CA -0.791 51.315 52.037 0.115 0.000 0.742 239 A CB 0.566 19.610 19.000 0.074 0.000 1.181 239 A HN 0.625 nan 8.150 nan 0.000 0.454 240 D N 2.527 123.016 120.400 0.148 0.000 2.303 240 D HA 0.395 5.036 4.640 0.001 0.000 0.236 240 D C -0.035 176.356 176.300 0.151 0.000 1.068 240 D CA -0.094 53.988 54.000 0.136 0.000 0.830 240 D CB 1.389 42.230 40.800 0.068 0.000 1.109 240 D HN 0.317 nan 8.370 nan 0.000 0.496 241 I N 1.922 122.613 120.570 0.202 0.000 2.352 241 I HA 0.086 4.257 4.170 0.001 0.000 0.290 241 I C 1.055 177.226 176.117 0.089 0.000 1.036 241 I CA -0.319 61.114 61.300 0.221 0.000 1.336 241 I CB 0.758 38.978 38.000 0.368 0.000 1.407 241 I HN 0.471 nan 8.210 nan 0.000 0.497 242 C N 6.029 125.327 119.300 -0.004 0.000 3.038 242 C HA 0.396 4.856 4.460 0.001 0.000 0.279 242 C C 0.777 175.670 174.990 -0.161 0.000 1.276 242 C CA -0.239 58.731 59.018 -0.080 0.000 1.697 242 C CB -0.649 27.041 27.740 -0.082 0.000 2.032 242 C HN 0.536 nan 8.230 nan 0.000 0.636 243 L N -0.532 120.540 121.223 -0.251 0.000 2.370 243 L HA 0.523 4.863 4.340 0.001 0.000 0.266 243 L C 0.598 177.416 176.870 -0.086 0.000 1.002 243 L CA -0.544 54.133 54.840 -0.270 0.000 0.818 243 L CB 1.577 43.302 42.059 -0.556 0.000 1.325 243 L HN 0.114 nan 8.230 nan 0.000 0.418 244 F N 1.153 120.849 119.950 -0.423 0.000 2.578 244 F HA -0.387 4.141 4.527 0.001 0.000 0.656 244 F C 0.484 175.991 175.800 -0.487 0.000 0.490 244 F CA 2.091 59.732 58.000 -0.599 0.000 0.743 244 F CB -0.356 38.174 39.000 -0.784 0.000 1.626 244 F HN 0.678 nan 8.300 nan 0.000 0.260 245 N N 0.340 118.831 118.700 -0.349 0.000 2.640 245 N HA 0.226 4.967 4.740 0.001 0.000 0.262 245 N C -1.166 174.296 175.510 -0.080 0.000 1.174 245 N CA 0.291 53.150 53.050 -0.318 0.000 0.791 245 N CB 1.067 39.324 38.487 -0.385 0.000 1.279 245 N HN 0.071 nan 8.380 nan 0.000 0.535 246 T N 1.971 116.461 114.554 -0.106 0.000 2.831 246 T HA 0.361 4.712 4.350 0.001 0.000 0.291 246 T C 0.056 174.741 174.700 -0.024 0.000 0.981 246 T CA 0.211 62.282 62.100 -0.049 0.000 1.174 246 T CB 0.693 69.516 68.868 -0.075 0.000 0.929 246 T HN 0.576 nan 8.240 nan 0.000 0.532 247 A N 3.731 126.560 122.820 0.016 0.000 2.612 247 A HA 0.710 5.030 4.320 0.001 0.000 0.293 247 A C -1.568 175.988 177.584 -0.047 0.000 1.075 247 A CA -1.082 50.928 52.037 -0.044 0.000 0.680 247 A CB 1.602 20.584 19.000 -0.030 0.000 1.279 247 A HN 0.585 nan 8.150 nan 0.000 0.411 248 Q N 0.057 119.749 119.800 -0.179 0.000 2.304 248 Q HA 0.669 5.010 4.340 0.001 0.000 0.270 248 Q C -1.864 174.000 176.000 -0.227 0.000 1.035 248 Q CA -0.094 55.660 55.803 -0.082 0.000 0.781 248 Q CB 1.985 30.709 28.738 -0.025 0.000 1.261 248 Q HN 0.618 nan 8.270 nan 0.000 0.444 249 Y N 0.597 120.927 120.300 0.050 0.000 2.509 249 Y HA 0.653 5.203 4.550 0.001 0.000 0.341 249 Y C -0.311 175.585 175.900 -0.006 0.000 1.038 249 Y CA -0.920 57.193 58.100 0.022 0.000 1.089 249 Y CB 2.064 40.531 38.460 0.011 0.000 1.241 249 Y HN 0.422 nan 8.280 nan 0.000 0.468 250 K N 0.766 121.225 120.400 0.099 0.000 2.525 250 K HA 0.798 5.118 4.320 0.001 0.000 0.254 250 K C -1.975 174.566 176.600 -0.097 0.000 0.934 250 K CA -0.627 55.590 56.287 -0.116 0.000 0.802 250 K CB 1.849 34.269 32.500 -0.133 0.000 1.295 250 K HN 0.703 nan 8.250 nan 0.000 0.433 251 C N 2.960 122.156 119.300 -0.174 0.000 2.811 251 C HA 0.553 5.014 4.460 0.001 0.000 0.352 251 C C -2.907 172.028 174.990 -0.092 0.000 1.098 251 C CA -1.280 57.686 59.018 -0.087 0.000 1.295 251 C CB 1.609 29.330 27.740 -0.033 0.000 1.758 251 C HN 0.780 nan 8.230 nan 0.000 0.488 252 P HA 0.247 nan 4.420 nan 0.000 0.276 252 P C 0.175 177.490 177.300 0.026 0.000 1.230 252 P CA -0.040 63.050 63.100 -0.016 0.000 0.776 252 P CB 0.757 32.453 31.700 -0.007 0.000 0.888 253 V N -0.383 119.569 119.914 0.064 0.000 3.253 253 V HA 0.805 4.926 4.120 0.001 0.000 0.320 253 V C 0.077 176.218 176.094 0.078 0.000 1.442 253 V CA -0.192 62.165 62.300 0.094 0.000 1.097 253 V CB -0.516 31.402 31.823 0.160 0.000 1.008 253 V HN 0.593 nan 8.190 nan 0.000 0.463 254 A N 0.902 123.752 122.820 0.050 0.000 2.585 254 A HA 0.832 5.153 4.320 0.001 0.000 0.299 254 A C -1.363 176.228 177.584 0.011 0.000 1.047 254 A CA -0.079 51.972 52.037 0.025 0.000 0.723 254 A CB 1.779 20.770 19.000 -0.016 0.000 1.275 254 A HN 0.881 nan 8.150 nan 0.000 0.408 255 M N 1.396 121.000 119.600 0.006 0.000 2.413 255 M HA 0.744 5.225 4.480 0.001 0.000 0.287 255 M C -1.427 174.867 176.300 -0.010 0.000 1.186 255 M CA -0.024 55.272 55.300 -0.007 0.000 0.927 255 M CB 1.973 34.572 32.600 -0.002 0.000 1.715 255 M HN 0.868 nan 8.290 nan 0.000 0.478 256 E N 2.501 122.682 120.200 -0.032 0.000 2.274 256 E HA 0.387 4.738 4.350 0.001 0.000 0.269 256 E C -1.672 174.888 176.600 -0.065 0.000 0.891 256 E CA -0.328 56.056 56.400 -0.028 0.000 0.784 256 E CB 1.476 31.168 29.700 -0.012 0.000 1.225 256 E HN 0.762 nan 8.360 nan 0.000 0.412 257 E N 2.514 122.692 120.200 -0.037 0.000 2.151 257 E HA 0.599 4.950 4.350 0.001 0.000 0.275 257 E C -1.253 175.334 176.600 -0.021 0.000 0.936 257 E CA -0.777 55.594 56.400 -0.048 0.000 0.777 257 E CB 1.887 31.570 29.700 -0.028 0.000 1.108 257 E HN 0.499 nan 8.360 nan 0.000 0.401 258 A N 3.216 126.014 122.820 -0.035 0.000 2.371 258 A HA 0.312 4.633 4.320 0.001 0.000 0.311 258 A C -0.412 177.186 177.584 0.024 0.000 1.068 258 A CA -0.773 51.290 52.037 0.043 0.000 0.744 258 A CB 0.953 20.053 19.000 0.166 0.000 1.239 258 A HN 0.576 nan 8.150 nan 0.000 0.435 259 D N 2.055 122.479 120.400 0.040 0.000 3.060 259 D HA 0.091 4.731 4.640 0.001 0.000 0.245 259 D C -0.769 175.551 176.300 0.034 0.000 1.274 259 D CA 0.251 54.262 54.000 0.018 0.000 0.864 259 D CB 0.322 41.132 40.800 0.017 0.000 1.073 259 D HN 0.398 nan 8.370 nan 0.000 0.473 260 D N 1.230 121.662 120.400 0.054 0.000 2.264 260 D HA 0.116 4.756 4.640 0.001 0.000 0.250 260 D C 1.015 177.261 176.300 -0.089 0.000 1.113 260 D CA 0.078 54.125 54.000 0.079 0.000 0.871 260 D CB 1.622 42.584 40.800 0.270 0.000 1.167 260 D HN 0.100 nan 8.370 nan 0.000 0.447 261 T N -1.952 112.556 114.554 -0.076 0.000 2.952 261 T HA 0.645 4.995 4.350 0.001 0.000 0.286 261 T C -0.260 174.311 174.700 -0.216 0.000 1.024 261 T CA -0.814 61.202 62.100 -0.139 0.000 1.029 261 T CB 1.347 70.184 68.868 -0.051 0.000 1.094 261 T HN 0.020 nan 8.240 nan 0.000 0.515 262 V N 1.703 121.491 119.914 -0.210 0.000 2.380 262 V HA 0.665 4.785 4.120 0.001 0.000 0.286 262 V C 0.757 176.811 176.094 -0.066 0.000 1.015 262 V CA -1.132 61.069 62.300 -0.164 0.000 0.834 262 V CB 0.522 32.200 31.823 -0.242 0.000 1.009 262 V HN 1.348 nan 8.190 nan 0.000 0.428 263 A N 7.274 130.087 122.820 -0.012 0.000 2.492 263 A HA 0.539 4.860 4.320 0.001 0.000 0.236 263 A C -2.322 175.260 177.584 -0.004 0.000 1.078 263 A CA -0.667 51.369 52.037 -0.002 0.000 0.773 263 A CB -0.221 18.790 19.000 0.018 0.000 1.023 263 A HN 0.620 nan 8.150 nan 0.000 0.504 264 P HA 0.133 nan 4.420 nan 0.000 0.269 264 P C 0.085 177.389 177.300 0.007 0.000 1.215 264 P CA 0.568 63.668 63.100 -0.000 0.000 0.780 264 P CB 0.404 32.106 31.700 0.003 0.000 0.898 265 S N -0.547 115.158 115.700 0.008 0.000 3.447 265 S HA -0.096 4.375 4.470 0.001 0.000 0.371 265 S C 0.251 174.860 174.600 0.015 0.000 0.951 265 S CA 1.126 59.334 58.200 0.012 0.000 1.269 265 S CB -1.995 61.214 63.200 0.014 0.000 0.919 265 S HN 0.781 nan 8.310 nan 0.000 0.516 266 S N -1.005 114.704 115.700 0.015 0.000 2.638 266 S HA 0.815 5.285 4.470 0.001 0.000 0.274 266 S C -0.621 173.993 174.600 0.022 0.000 1.157 266 S CA -0.728 57.486 58.200 0.023 0.000 0.826 266 S CB 2.307 65.527 63.200 0.033 0.000 1.139 266 S HN 0.145 nan 8.310 nan 0.000 0.474 267 T N 1.973 116.541 114.554 0.023 0.000 2.823 267 T HA 0.658 5.008 4.350 0.001 0.000 0.279 267 T C -1.480 173.236 174.700 0.026 0.000 0.998 267 T CA -0.304 61.788 62.100 -0.014 0.000 0.994 267 T CB 0.665 69.523 68.868 -0.017 0.000 0.960 267 T HN 0.573 nan 8.240 nan 0.000 0.448 268 F N 2.487 122.301 119.950 -0.225 0.000 2.556 268 F HA 0.668 5.195 4.527 0.001 0.000 0.314 268 F C -0.943 174.723 175.800 -0.222 0.000 1.106 268 F CA -0.830 57.074 58.000 -0.160 0.000 0.911 268 F CB 1.177 40.123 39.000 -0.089 0.000 1.190 268 F HN 0.691 nan 8.300 nan 0.000 0.448 269 C N 7.036 125.920 119.300 -0.693 0.000 2.609 269 C HA 0.819 5.280 4.460 0.001 0.000 0.313 269 C C -1.407 173.153 174.990 -0.717 0.000 1.175 269 C CA -0.485 58.255 59.018 -0.464 0.000 1.434 269 C CB 0.964 28.638 27.740 -0.109 0.000 2.005 269 C HN 1.063 nan 8.230 nan 0.000 0.471 270 K N 4.233 124.387 120.400 -0.411 0.000 2.578 270 K HA 0.658 4.979 4.320 0.001 0.000 0.269 270 K C -1.934 174.511 176.600 -0.259 0.000 0.941 270 K CA -0.521 55.511 56.287 -0.425 0.000 0.847 270 K CB 1.908 34.061 32.500 -0.579 0.000 1.397 270 K HN 0.508 nan 8.250 nan 0.000 0.422 271 V N 4.217 123.949 119.914 -0.304 0.000 2.394 271 V HA 0.420 4.541 4.120 0.001 0.000 0.282 271 V C -1.040 174.880 176.094 -0.291 0.000 1.031 271 V CA -0.446 61.751 62.300 -0.172 0.000 0.881 271 V CB 0.687 32.448 31.823 -0.103 0.000 0.982 271 V HN 0.594 nan 8.190 nan 0.000 0.451 272 Y N 1.951 122.258 120.300 0.011 0.000 2.487 272 Y HA 0.687 5.238 4.550 0.001 0.000 0.337 272 Y C 0.643 176.526 175.900 -0.028 0.000 1.076 272 Y CA -0.610 57.493 58.100 0.004 0.000 1.115 272 Y CB 2.283 40.753 38.460 0.018 0.000 1.235 272 Y HN 0.529 nan 8.280 nan 0.000 0.468 273 T N 4.671 119.294 114.554 0.115 0.000 2.886 273 T HA 0.749 5.099 4.350 0.001 0.000 0.292 273 T C -1.202 173.493 174.700 -0.010 0.000 1.012 273 T CA -0.798 61.311 62.100 0.015 0.000 0.982 273 T CB 1.040 69.903 68.868 -0.009 0.000 1.018 273 T HN 0.632 nan 8.240 nan 0.000 0.451 274 L N -0.599 120.572 121.223 -0.087 0.000 2.568 274 L HA 0.921 5.262 4.340 0.001 0.000 0.257 274 L C -1.467 175.275 176.870 -0.214 0.000 1.024 274 L CA -0.942 53.832 54.840 -0.109 0.000 0.854 274 L CB 2.307 44.319 42.059 -0.077 0.000 1.460 274 L HN 0.508 nan 8.230 nan 0.000 0.409 275 T N 1.219 115.617 114.554 -0.260 0.000 2.840 275 T HA 0.518 4.868 4.350 0.001 0.000 0.287 275 T C -2.743 171.682 174.700 -0.459 0.000 0.991 275 T CA -1.083 60.746 62.100 -0.452 0.000 0.964 275 T CB 1.660 70.100 68.868 -0.713 0.000 0.954 275 T HN 0.484 nan 8.240 nan 0.000 0.438 276 P HA 0.307 nan 4.420 nan 0.000 0.266 276 P C -1.073 176.153 177.300 -0.122 0.000 1.215 276 P CA 0.107 63.122 63.100 -0.141 0.000 0.763 276 P CB 0.097 31.741 31.700 -0.093 0.000 0.806 277 F N 2.424 122.392 119.950 0.031 0.000 2.547 277 F HA 0.190 4.718 4.527 0.001 0.000 0.316 277 F C 1.012 176.828 175.800 0.027 0.000 1.121 277 F CA -1.038 56.978 58.000 0.027 0.000 0.911 277 F CB 2.230 41.241 39.000 0.018 0.000 1.179 277 F HN 0.143 nan 8.300 nan 0.000 0.443 278 L N 4.211 125.588 121.223 0.256 0.000 2.049 278 L HA 0.065 4.405 4.340 0.001 0.000 0.203 278 L C 2.310 179.207 176.870 0.045 0.000 1.074 278 L CA 2.336 57.242 54.840 0.110 0.000 0.749 278 L CB -0.848 41.245 42.059 0.056 0.000 0.907 278 L HN 0.728 nan 8.230 nan 0.000 0.439 279 A N 0.195 122.993 122.820 -0.035 0.000 1.929 279 A HA -0.316 4.005 4.320 0.001 0.000 0.221 279 A C 1.905 179.466 177.584 -0.038 0.000 1.211 279 A CA 2.379 54.359 52.037 -0.094 0.000 0.657 279 A CB -1.111 17.743 19.000 -0.244 0.000 0.827 279 A HN 0.715 nan 8.150 nan 0.000 0.462 280 N N 0.400 119.107 118.700 0.012 0.000 2.449 280 N HA -0.014 4.726 4.740 0.001 0.000 0.191 280 N C -0.519 175.022 175.510 0.051 0.000 1.161 280 N CA 0.309 53.386 53.050 0.045 0.000 0.863 280 N CB -0.095 38.455 38.487 0.104 0.000 0.980 280 N HN 0.452 nan 8.380 nan 0.000 0.458 281 N N 1.452 120.180 118.700 0.047 0.000 2.804 281 N HA 0.145 4.886 4.740 0.001 0.000 0.251 281 N C 0.198 175.719 175.510 0.019 0.000 1.250 281 N CA -0.249 52.825 53.050 0.040 0.000 0.820 281 N CB 1.500 40.024 38.487 0.062 0.000 1.156 281 N HN 0.055 nan 8.380 nan 0.000 0.512 282 R N 0.441 120.946 120.500 0.009 0.000 2.791 282 R HA -0.214 4.126 4.340 0.001 0.000 0.300 282 R C -0.001 176.294 176.300 -0.010 0.000 0.935 282 R CA 0.960 57.058 56.100 -0.003 0.000 1.134 282 R CB 0.349 30.647 30.300 -0.002 0.000 1.035 282 R HN 0.400 nan 8.270 nan 0.000 0.455 283 E N 1.122 121.312 120.200 -0.017 0.000 2.280 283 E HA 0.140 4.490 4.350 0.001 0.000 0.264 283 E C -0.562 176.023 176.600 -0.025 0.000 1.064 283 E CA -0.453 55.931 56.400 -0.025 0.000 0.900 283 E CB 0.653 30.334 29.700 -0.030 0.000 1.123 283 E HN 0.227 nan 8.360 nan 0.000 0.418 284 K N 1.450 121.829 120.400 -0.035 0.000 3.451 284 K HA -0.267 4.054 4.320 0.001 0.000 0.273 284 K C -0.125 176.458 176.600 -0.028 0.000 0.944 284 K CA 0.597 56.862 56.287 -0.037 0.000 0.734 284 K CB -1.177 31.306 32.500 -0.028 0.000 1.437 284 K HN 0.562 nan 8.250 nan 0.000 0.454 285 R N -0.485 119.994 120.500 -0.035 0.000 2.437 285 R HA 0.101 4.441 4.340 0.001 0.000 0.257 285 R C 1.153 177.430 176.300 -0.038 0.000 0.927 285 R CA 0.487 56.574 56.100 -0.020 0.000 1.078 285 R CB 0.790 31.084 30.300 -0.010 0.000 1.161 285 R HN 0.542 nan 8.270 nan 0.000 0.529 286 G N 1.746 110.478 108.800 -0.114 0.000 2.149 286 G HA2 -0.245 3.716 3.960 0.001 0.000 0.235 286 G HA3 -0.245 3.716 3.960 0.001 0.000 0.235 286 G C -0.417 174.319 174.900 -0.273 0.000 1.018 286 G CA -0.227 44.703 45.100 -0.282 0.000 0.728 286 G HN 0.124 nan 8.290 nan 0.000 0.508 287 L N 1.182 122.316 121.223 -0.147 0.000 2.312 287 L HA 0.831 5.172 4.340 0.001 0.000 0.281 287 L C 0.753 177.572 176.870 -0.085 0.000 1.070 287 L CA -0.167 54.623 54.840 -0.085 0.000 0.805 287 L CB 1.209 43.253 42.059 -0.024 0.000 1.174 287 L HN 0.706 nan 8.230 nan 0.000 0.434 288 A N 6.308 129.095 122.820 -0.053 0.000 2.366 288 A HA 0.629 4.950 4.320 0.001 0.000 0.272 288 A C -0.624 176.987 177.584 0.046 0.000 1.135 288 A CA -0.279 51.751 52.037 -0.012 0.000 0.804 288 A CB -0.068 18.939 19.000 0.010 0.000 1.064 288 A HN 0.734 nan 8.150 nan 0.000 0.499 289 L N 1.033 122.283 121.223 0.045 0.000 2.283 289 L HA 0.444 4.784 4.340 0.001 0.000 0.259 289 L C 0.229 177.149 176.870 0.084 0.000 1.027 289 L CA -0.892 53.985 54.840 0.062 0.000 0.828 289 L CB 1.887 43.964 42.059 0.031 0.000 1.380 289 L HN 0.831 nan 8.230 nan 0.000 0.425 290 D N -0.899 119.554 120.400 0.087 0.000 2.342 290 D HA 0.320 4.961 4.640 0.001 0.000 0.221 290 D C 0.305 176.666 176.300 0.102 0.000 1.101 290 D CA 0.008 54.078 54.000 0.116 0.000 0.837 290 D CB 0.813 41.704 40.800 0.152 0.000 0.938 290 D HN 0.609 nan 8.370 nan 0.000 0.508 291 G N -0.673 108.177 108.800 0.083 0.000 2.427 291 G HA2 0.313 4.274 3.960 0.001 0.000 0.306 291 G HA3 0.313 4.274 3.960 0.001 0.000 0.306 291 G C -1.391 173.560 174.900 0.085 0.000 1.280 291 G CA -1.033 44.126 45.100 0.099 0.000 0.837 291 G HN -0.041 nan 8.290 nan 0.000 0.482 292 K N 0.620 121.103 120.400 0.139 0.000 2.298 292 K HA 0.283 4.604 4.320 0.001 0.000 0.280 292 K C 1.095 177.672 176.600 -0.039 0.000 1.032 292 K CA -0.805 55.501 56.287 0.032 0.000 0.958 292 K CB 1.863 34.353 32.500 -0.016 0.000 0.978 292 K HN 0.343 nan 8.250 nan 0.000 0.472 293 L N 3.759 124.939 121.223 -0.073 0.000 2.187 293 L HA -0.192 4.148 4.340 0.001 0.000 0.213 293 L C 1.807 178.611 176.870 -0.109 0.000 1.100 293 L CA 1.848 56.646 54.840 -0.070 0.000 0.765 293 L CB -0.365 41.655 42.059 -0.065 0.000 0.904 293 L HN 0.609 nan 8.230 nan 0.000 0.437 294 K N -1.798 118.472 120.400 -0.216 0.000 2.365 294 K HA -0.033 4.287 4.320 0.001 0.000 0.197 294 K C -0.026 176.424 176.600 -0.250 0.000 1.042 294 K CA 0.250 56.385 56.287 -0.253 0.000 0.987 294 K CB -0.489 31.823 32.500 -0.314 0.000 0.779 294 K HN 0.342 nan 8.250 nan 0.000 0.484 295 H N 2.250 121.307 119.070 -0.021 0.000 2.548 295 H HA 0.171 4.728 4.556 0.001 0.000 0.331 295 H C 0.680 175.994 175.328 -0.024 0.000 1.093 295 H CA -0.198 55.836 56.048 -0.024 0.000 1.367 295 H CB 1.474 31.218 29.762 -0.029 0.000 1.455 295 H HN 0.186 nan 8.280 nan 0.000 0.519 296 E N 1.266 121.524 120.200 0.097 0.000 2.153 296 E HA -0.158 4.192 4.350 0.001 0.000 0.194 296 E C 0.869 177.489 176.600 0.034 0.000 0.988 296 E CA 1.229 57.653 56.400 0.040 0.000 0.811 296 E CB 0.192 29.908 29.700 0.026 0.000 0.746 296 E HN 0.644 nan 8.360 nan 0.000 0.466 297 D N 0.604 121.031 120.400 0.046 0.000 2.352 297 D HA -0.052 4.589 4.640 0.001 0.000 0.232 297 D C 0.158 176.484 176.300 0.044 0.000 1.055 297 D CA 0.313 54.334 54.000 0.036 0.000 0.891 297 D CB -0.189 40.619 40.800 0.015 0.000 0.897 297 D HN -0.159 nan 8.370 nan 0.000 0.529 298 T N 1.373 115.955 114.554 0.047 0.000 2.869 298 T HA 0.221 4.571 4.350 0.001 0.000 0.295 298 T C 0.211 174.900 174.700 -0.020 0.000 0.987 298 T CA -0.367 61.754 62.100 0.034 0.000 1.109 298 T CB 1.121 70.019 68.868 0.050 0.000 0.932 298 T HN 0.100 nan 8.240 nan 0.000 0.518 299 N N 1.350 120.007 118.700 -0.073 0.000 2.701 299 N HA 0.466 5.206 4.740 0.001 0.000 0.290 299 N C -0.443 174.999 175.510 -0.112 0.000 1.338 299 N CA -0.768 52.165 53.050 -0.195 0.000 0.799 299 N CB 1.359 39.452 38.487 -0.657 0.000 1.491 299 N HN 0.389 nan 8.380 nan 0.000 0.540 300 L N 1.321 122.498 121.223 -0.077 0.000 2.483 300 L HA 0.125 4.466 4.340 0.001 0.000 0.276 300 L C 1.049 178.020 176.870 0.169 0.000 1.213 300 L CA -0.268 54.636 54.840 0.106 0.000 0.843 300 L CB 0.224 42.407 42.059 0.206 0.000 1.107 300 L HN 0.573 nan 8.230 nan 0.000 0.487 301 A N 2.633 125.602 122.820 0.248 0.000 2.483 301 A HA 0.285 4.606 4.320 0.001 0.000 0.238 301 A C 0.486 178.327 177.584 0.428 0.000 1.070 301 A CA -0.195 52.008 52.037 0.276 0.000 0.770 301 A CB 0.135 19.255 19.000 0.199 0.000 1.008 301 A HN 0.785 nan 8.150 nan 0.000 0.497 302 S N 2.069 118.001 115.700 0.388 0.000 2.603 302 S HA 0.417 4.887 4.470 0.001 0.000 0.268 302 S C 0.353 175.133 174.600 0.301 0.000 1.317 302 S CA -0.334 58.078 58.200 0.354 0.000 1.012 302 S CB 0.588 63.964 63.200 0.292 0.000 0.926 302 S HN 0.736 nan 8.310 nan 0.000 0.539 303 S N 1.706 117.560 115.700 0.255 0.000 2.560 303 S HA 0.196 4.666 4.470 0.001 0.000 0.284 303 S C 0.254 174.925 174.600 0.118 0.000 1.327 303 S CA -0.392 57.920 58.200 0.187 0.000 1.055 303 S CB 0.100 63.370 63.200 0.117 0.000 0.868 303 S HN 0.777 nan 8.310 nan 0.000 0.506 304 T N 4.406 119.011 114.554 0.086 0.000 2.761 304 T HA 0.243 4.593 4.350 0.001 0.000 0.296 304 T C 0.233 174.964 174.700 0.051 0.000 0.934 304 T CA -0.305 61.839 62.100 0.072 0.000 1.091 304 T CB -0.101 68.803 68.868 0.059 0.000 0.896 304 T HN 0.346 nan 8.240 nan 0.000 0.515 305 L N 4.582 125.835 121.223 0.051 0.000 2.319 305 L HA 0.362 4.703 4.340 0.001 0.000 0.280 305 L C -0.022 176.867 176.870 0.032 0.000 1.099 305 L CA -0.415 54.447 54.840 0.036 0.000 0.828 305 L CB 0.315 42.395 42.059 0.036 0.000 1.150 305 L HN 0.447 nan 8.230 nan 0.000 0.442 306 L N 5.253 126.489 121.223 0.022 0.000 2.313 306 L HA 0.411 4.751 4.340 0.001 0.000 0.273 306 L C 0.132 177.011 176.870 0.015 0.000 1.028 306 L CA -0.511 54.340 54.840 0.017 0.000 0.871 306 L CB 0.788 42.853 42.059 0.010 0.000 1.242 306 L HN 0.572 nan 8.230 nan 0.000 0.434 307 R N 1.511 122.022 120.500 0.018 0.000 2.449 307 R HA 0.063 4.404 4.340 0.001 0.000 0.296 307 R C 0.128 176.435 176.300 0.013 0.000 1.047 307 R CA -0.632 55.478 56.100 0.017 0.000 1.018 307 R CB 0.507 30.819 30.300 0.020 0.000 0.962 307 R HN 0.345 nan 8.270 nan 0.000 0.428 308 E N 1.617 121.824 120.200 0.011 0.000 2.900 308 E HA -0.118 4.233 4.350 0.001 0.000 0.259 308 E C 0.938 177.543 176.600 0.008 0.000 0.918 308 E CA 1.690 58.095 56.400 0.008 0.000 0.960 308 E CB 0.045 29.750 29.700 0.008 0.000 0.908 308 E HN 0.752 nan 8.360 nan 0.000 0.511 309 G N 2.546 111.349 108.800 0.005 0.000 2.168 309 G HA2 -0.231 3.729 3.960 0.001 0.000 0.257 309 G HA3 -0.231 3.729 3.960 0.001 0.000 0.257 309 G C 0.332 175.236 174.900 0.007 0.000 0.997 309 G CA 0.340 45.443 45.100 0.005 0.000 0.708 309 G HN 0.872 nan 8.290 nan 0.000 0.520 310 A N -0.403 122.422 122.820 0.008 0.000 2.302 310 A HA 0.643 4.963 4.320 0.001 0.000 0.285 310 A C 0.610 178.198 177.584 0.007 0.000 1.105 310 A CA -0.107 51.936 52.037 0.010 0.000 0.816 310 A CB 0.464 19.472 19.000 0.014 0.000 1.067 310 A HN 0.543 nan 8.150 nan 0.000 0.489 311 N N 0.706 119.411 118.700 0.008 0.000 2.438 311 N HA -0.022 4.719 4.740 0.001 0.000 0.267 311 N C 1.292 176.802 175.510 -0.000 0.000 1.222 311 N CA 0.080 53.132 53.050 0.003 0.000 0.930 311 N CB 0.563 39.053 38.487 0.006 0.000 1.083 311 N HN 0.727 nan 8.380 nan 0.000 0.476 312 R N 2.888 123.384 120.500 -0.007 0.000 2.161 312 R HA 0.007 4.347 4.340 0.001 0.000 0.213 312 R C 1.300 177.585 176.300 -0.025 0.000 1.055 312 R CA 0.700 56.794 56.100 -0.010 0.000 0.996 312 R CB -0.159 30.134 30.300 -0.011 0.000 0.901 312 R HN 0.591 nan 8.270 nan 0.000 0.456 313 E N 2.036 122.216 120.200 -0.034 0.000 2.085 313 E HA -0.172 4.178 4.350 0.001 0.000 0.194 313 E C 1.905 178.458 176.600 -0.079 0.000 0.994 313 E CA 1.736 58.100 56.400 -0.060 0.000 0.801 313 E CB -0.128 29.543 29.700 -0.049 0.000 0.743 313 E HN 0.663 nan 8.360 nan 0.000 0.453 314 I N -1.483 119.063 120.570 -0.041 0.000 3.550 314 I HA -0.002 4.169 4.170 0.001 0.000 0.295 314 I C 1.340 177.444 176.117 -0.022 0.000 1.291 314 I CA 0.332 61.615 61.300 -0.029 0.000 1.298 314 I CB -0.041 37.965 38.000 0.010 0.000 1.026 314 I HN 0.046 nan 8.210 nan 0.000 0.491 315 L N 1.245 122.452 121.223 -0.028 0.000 2.509 315 L HA 0.323 4.663 4.340 0.001 0.000 0.222 315 L C 2.025 178.891 176.870 -0.006 0.000 1.123 315 L CA 0.770 55.615 54.840 0.009 0.000 0.856 315 L CB -0.334 41.739 42.059 0.024 0.000 0.985 315 L HN 0.609 nan 8.230 nan 0.000 0.456 316 G N 1.280 109.992 108.800 -0.146 0.000 4.754 316 G HA2 -0.341 3.620 3.960 0.001 0.000 0.222 316 G HA3 -0.341 3.620 3.960 0.001 0.000 0.222 316 G C 0.358 175.208 174.900 -0.083 0.000 1.377 316 G CA 0.429 45.317 45.100 -0.353 0.000 0.942 316 G HN 0.231 nan 8.290 nan 0.000 0.671 317 I N 1.884 122.513 120.570 0.098 0.000 2.466 317 I HA 0.472 4.642 4.170 0.001 0.000 0.289 317 I C -0.684 175.488 176.117 0.092 0.000 1.026 317 I CA -1.025 60.357 61.300 0.137 0.000 1.078 317 I CB 1.994 40.115 38.000 0.202 0.000 1.249 317 I HN 0.033 nan 8.210 nan 0.000 0.429 318 I N 6.868 127.480 120.570 0.071 0.000 2.339 318 I HA 0.416 4.587 4.170 0.001 0.000 0.290 318 I C -0.057 176.084 176.117 0.040 0.000 0.994 318 I CA -0.745 60.584 61.300 0.049 0.000 1.191 318 I CB 1.486 39.502 38.000 0.027 0.000 1.343 318 I HN 0.141 nan 8.210 nan 0.000 0.458 319 V N 5.920 125.849 119.914 0.026 0.000 2.513 319 V HA 0.716 4.837 4.120 0.001 0.000 0.299 319 V C 0.147 176.192 176.094 -0.081 0.000 1.035 319 V CA -0.329 61.947 62.300 -0.040 0.000 0.889 319 V CB 1.999 33.817 31.823 -0.008 0.000 0.988 319 V HN 0.965 nan 8.190 nan 0.000 0.440 320 S N 3.543 119.123 115.700 -0.199 0.000 2.607 320 S HA 0.860 5.330 4.470 0.001 0.000 0.273 320 S C -1.641 172.735 174.600 -0.373 0.000 1.148 320 S CA -0.813 57.287 58.200 -0.167 0.000 0.833 320 S CB 1.852 65.018 63.200 -0.057 0.000 1.130 320 S HN 0.426 nan 8.310 nan 0.000 0.470 321 Y N -0.205 119.998 120.300 -0.161 0.000 2.553 321 Y HA 0.728 5.278 4.550 0.001 0.000 0.347 321 Y C -0.080 175.681 175.900 -0.233 0.000 1.019 321 Y CA -0.797 57.153 58.100 -0.250 0.000 1.032 321 Y CB 2.348 40.385 38.460 -0.705 0.000 1.284 321 Y HN 0.696 nan 8.280 nan 0.000 0.466 322 K N 1.056 121.598 120.400 0.238 0.000 2.502 322 K HA 0.675 4.996 4.320 0.001 0.000 0.257 322 K C -1.747 175.090 176.600 0.395 0.000 0.938 322 K CA -1.003 55.468 56.287 0.307 0.000 0.819 322 K CB 3.073 35.750 32.500 0.295 0.000 1.333 322 K HN 0.311 nan 8.250 nan 0.000 0.434 323 V N 2.338 122.469 119.914 0.362 0.000 2.481 323 V HA 0.303 4.423 4.120 0.001 0.000 0.286 323 V C -0.252 175.929 176.094 0.145 0.000 1.042 323 V CA -0.479 61.949 62.300 0.213 0.000 0.928 323 V CB 1.404 33.285 31.823 0.096 0.000 0.986 323 V HN 0.612 nan 8.190 nan 0.000 0.462 324 K N 3.688 124.147 120.400 0.099 0.000 2.221 324 K HA 0.725 5.045 4.320 0.001 0.000 0.258 324 K C -1.659 174.954 176.600 0.022 0.000 0.944 324 K CA -0.532 55.797 56.287 0.069 0.000 0.823 324 K CB 2.000 34.542 32.500 0.070 0.000 1.113 324 K HN 0.453 nan 8.250 nan 0.000 0.431 325 V N 4.723 124.646 119.914 0.015 0.000 2.378 325 V HA 0.342 4.462 4.120 0.001 0.000 0.288 325 V C -0.637 175.443 176.094 -0.024 0.000 1.016 325 V CA -0.736 61.553 62.300 -0.018 0.000 0.840 325 V CB 1.396 33.225 31.823 0.009 0.000 0.994 325 V HN 0.738 nan 8.190 nan 0.000 0.431 326 K N 5.586 125.955 120.400 -0.052 0.000 2.345 326 K HA 0.670 4.990 4.320 0.001 0.000 0.255 326 K C -1.468 175.089 176.600 -0.071 0.000 0.934 326 K CA -0.709 55.550 56.287 -0.047 0.000 0.801 326 K CB 1.652 34.129 32.500 -0.038 0.000 1.137 326 K HN 0.600 nan 8.250 nan 0.000 0.424 327 L N 4.478 125.663 121.223 -0.064 0.000 2.272 327 L HA 0.380 4.720 4.340 0.001 0.000 0.289 327 L C -0.504 176.325 176.870 -0.068 0.000 1.032 327 L CA -1.244 53.547 54.840 -0.082 0.000 0.810 327 L CB 1.719 43.730 42.059 -0.080 0.000 1.205 327 L HN 0.342 nan 8.230 nan 0.000 0.422 328 V N 4.797 124.667 119.914 -0.073 0.000 2.348 328 V HA 0.230 4.350 4.120 0.001 0.000 0.270 328 V C 0.314 176.375 176.094 -0.055 0.000 1.037 328 V CA -0.540 61.727 62.300 -0.055 0.000 0.872 328 V CB 1.430 33.223 31.823 -0.050 0.000 1.002 328 V HN 0.421 nan 8.190 nan 0.000 0.464 329 V N 4.513 124.401 119.914 -0.044 0.000 2.481 329 V HA 0.369 4.489 4.120 0.001 0.000 0.286 329 V C 0.763 176.840 176.094 -0.028 0.000 1.042 329 V CA -0.464 61.813 62.300 -0.040 0.000 0.928 329 V CB 1.924 33.727 31.823 -0.034 0.000 0.986 329 V HN 1.009 nan 8.190 nan 0.000 0.462 330 S N 5.340 121.024 115.700 -0.027 0.000 2.560 330 S HA 0.208 4.679 4.470 0.001 0.000 0.284 330 S C 0.254 174.847 174.600 -0.011 0.000 1.327 330 S CA -0.307 57.881 58.200 -0.019 0.000 1.055 330 S CB 0.520 63.709 63.200 -0.017 0.000 0.868 330 S HN 0.771 nan 8.310 nan 0.000 0.506 340 S N -1.362 114.333 115.700 -0.008 0.000 2.622 340 S HA 0.763 5.234 4.470 0.001 0.000 0.275 340 S C -0.621 173.973 174.600 -0.010 0.000 1.112 340 S CA 0.321 58.515 58.200 -0.011 0.000 0.837 340 S CB 0.644 63.835 63.200 -0.016 0.000 1.082 340 S HN 2.457 nan 8.310 nan 0.000 0.456 341 S N 0.446 116.139 115.700 -0.012 0.000 2.740 341 S HA 0.925 5.396 4.470 0.001 0.000 0.300 341 S C -1.893 172.698 174.600 -0.016 0.000 1.147 341 S CA -0.831 57.363 58.200 -0.009 0.000 0.871 341 S CB 1.514 64.712 63.200 -0.004 0.000 1.173 341 S HN 0.753 nan 8.310 nan 0.000 0.510 342 D N -0.364 120.027 120.400 -0.014 0.000 2.490 342 D HA 0.723 5.364 4.640 0.001 0.000 0.232 342 D C -1.265 175.023 176.300 -0.020 0.000 1.053 342 D CA -0.441 53.547 54.000 -0.020 0.000 0.914 342 D CB 1.957 42.747 40.800 -0.018 0.000 1.431 342 D HN 0.419 nan 8.370 nan 0.000 0.483 343 V N 0.320 120.218 119.914 -0.028 0.000 2.569 343 V HA 0.825 4.946 4.120 0.001 0.000 0.301 343 V C -0.603 175.475 176.094 -0.027 0.000 1.044 343 V CA -0.570 61.712 62.300 -0.030 0.000 0.874 343 V CB 1.458 33.257 31.823 -0.041 0.000 1.002 343 V HN 0.804 nan 8.190 nan 0.000 0.424 344 A N 3.841 126.650 122.820 -0.019 0.000 2.566 344 A HA 0.989 5.310 4.320 0.001 0.000 0.292 344 A C -1.528 176.054 177.584 -0.003 0.000 1.112 344 A CA -0.703 51.328 52.037 -0.009 0.000 0.707 344 A CB 2.375 21.375 19.000 -0.001 0.000 1.302 344 A HN 1.149 nan 8.150 nan 0.000 0.409 345 V N -0.019 119.901 119.914 0.011 0.000 3.078 345 V HA 0.703 4.824 4.120 0.001 0.000 0.311 345 V C -1.284 174.834 176.094 0.040 0.000 1.138 345 V CA -0.467 61.845 62.300 0.020 0.000 1.007 345 V CB 2.166 34.003 31.823 0.023 0.000 1.045 345 V HN 0.990 nan 8.190 nan 0.000 0.432 346 E N 3.668 123.897 120.200 0.048 0.000 2.248 346 E HA 0.607 4.958 4.350 0.001 0.000 0.267 346 E C -1.927 174.723 176.600 0.084 0.000 0.877 346 E CA -0.746 55.700 56.400 0.075 0.000 0.759 346 E CB 2.330 32.075 29.700 0.074 0.000 1.182 346 E HN 0.433 nan 8.360 nan 0.000 0.418 347 L N 3.676 124.972 121.223 0.122 0.000 2.349 347 L HA 0.440 4.780 4.340 0.001 0.000 0.278 347 L C -2.544 174.454 176.870 0.213 0.000 0.996 347 L CA -1.935 52.990 54.840 0.142 0.000 0.825 347 L CB 1.245 43.387 42.059 0.138 0.000 1.243 347 L HN 0.294 nan 8.230 nan 0.000 0.412 348 P HA 0.536 nan 4.420 nan 0.000 0.277 348 P C -1.192 176.284 177.300 0.293 0.000 1.240 348 P CA -0.320 62.877 63.100 0.161 0.000 0.798 348 P CB 0.777 32.520 31.700 0.073 0.000 0.979 349 F N -2.396 117.627 119.950 0.121 0.000 2.741 349 F HA 0.627 5.154 4.527 0.001 0.000 0.311 349 F C -1.482 174.398 175.800 0.134 0.000 1.149 349 F CA -0.832 57.250 58.000 0.136 0.000 0.930 349 F CB 0.635 39.744 39.000 0.183 0.000 1.312 349 F HN 0.007 nan 8.300 nan 0.000 0.450 350 T N 3.297 117.977 114.554 0.209 0.000 2.771 350 T HA 0.577 4.927 4.350 0.001 0.000 0.281 350 T C -1.259 173.510 174.700 0.115 0.000 0.982 350 T CA -0.345 61.784 62.100 0.049 0.000 0.978 350 T CB 1.270 70.149 68.868 0.019 0.000 0.930 350 T HN 0.716 nan 8.240 nan 0.000 0.447 351 L N 5.262 126.475 121.223 -0.016 0.000 2.287 351 L HA 0.633 4.974 4.340 0.001 0.000 0.287 351 L C -0.709 176.102 176.870 -0.099 0.000 1.022 351 L CA -0.194 54.606 54.840 -0.068 0.000 0.814 351 L CB 0.595 42.466 42.059 -0.313 0.000 1.217 351 L HN 0.545 nan 8.230 nan 0.000 0.420 352 M N 2.951 122.428 119.600 -0.206 0.000 2.716 352 M HA 0.317 4.797 4.480 0.001 0.000 0.307 352 M C -0.759 175.476 176.300 -0.108 0.000 1.223 352 M CA -0.742 54.512 55.300 -0.077 0.000 0.871 352 M CB 1.724 34.318 32.600 -0.011 0.000 1.739 352 M HN 0.648 nan 8.290 nan 0.000 0.475 353 H N 1.479 120.608 119.070 0.097 0.000 2.683 353 H HA 0.283 4.840 4.556 0.001 0.000 0.339 353 H C -2.310 173.208 175.328 0.317 0.000 1.081 353 H CA -0.556 55.623 56.048 0.219 0.000 1.432 353 H CB 0.805 30.734 29.762 0.277 0.000 1.462 353 H HN 0.160 nan 8.280 nan 0.000 0.557 354 P HA -0.076 nan 4.420 nan 0.000 0.266 354 P C -0.936 176.403 177.300 0.064 0.000 1.193 354 P CA -0.023 63.062 63.100 -0.025 0.000 0.770 354 P CB 0.444 32.091 31.700 -0.088 0.000 0.836 355 K N 5.934 126.227 120.400 -0.180 0.000 2.511 355 K HA -0.022 4.299 4.320 0.001 0.000 0.280 355 K C -1.532 174.947 176.600 -0.202 0.000 1.008 355 K CA -0.346 55.703 56.287 -0.396 0.000 1.050 355 K CB -0.984 31.251 32.500 -0.443 0.000 0.889 355 K HN 0.297 nan 8.250 nan 0.000 0.484 356 P HA -0.380 nan 4.420 nan 0.000 0.250 356 P C -0.529 176.742 177.300 -0.048 0.000 0.775 356 P CA 1.346 64.394 63.100 -0.088 0.000 1.105 356 P CB -0.075 31.568 31.700 -0.094 0.000 0.784 384 D N -0.613 119.761 120.400 -0.042 0.000 2.228 384 D HA 0.586 5.227 4.640 0.001 0.000 0.247 384 D C -0.337 175.926 176.300 -0.062 0.000 0.995 384 D CA -0.012 53.959 54.000 -0.049 0.000 0.903 384 D CB 2.500 43.274 40.800 -0.043 0.000 1.205 384 D HN 0.345 nan 8.370 nan 0.000 0.459 385 D N -0.248 120.105 120.400 -0.078 0.000 3.250 385 D HA 0.202 4.843 4.640 0.001 0.000 0.360 385 D C -1.401 174.814 176.300 -0.142 0.000 1.486 385 D CA -0.612 53.326 54.000 -0.103 0.000 0.835 385 D CB 0.410 41.146 40.800 -0.108 0.000 1.444 385 D HN 0.481 nan 8.370 nan 0.000 0.513 386 I N 1.464 121.912 120.570 -0.202 0.000 2.396 386 I HA 0.327 4.498 4.170 0.001 0.000 0.289 386 I C -0.364 175.498 176.117 -0.424 0.000 1.056 386 I CA -0.442 60.670 61.300 -0.314 0.000 1.365 386 I CB 0.996 38.753 38.000 -0.405 0.000 1.407 386 I HN 0.061 nan 8.210 nan 0.000 0.509 387 V N 7.557 127.260 119.914 -0.352 0.000 2.357 387 V HA 0.336 4.457 4.120 0.001 0.000 0.284 387 V C -0.109 175.844 176.094 -0.234 0.000 1.018 387 V CA -0.628 61.503 62.300 -0.281 0.000 0.841 387 V CB 0.959 32.691 31.823 -0.152 0.000 0.991 387 V HN 0.329 nan 8.190 nan 0.000 0.437 388 F N 3.337 123.273 119.950 -0.024 0.000 2.380 388 F HA 0.651 5.178 4.527 0.001 0.000 0.325 388 F C 0.756 176.532 175.800 -0.041 0.000 1.136 388 F CA -0.783 57.211 58.000 -0.010 0.000 1.171 388 F CB 0.977 40.020 39.000 0.072 0.000 1.230 388 F HN 0.695 nan 8.300 nan 0.000 0.554 389 E N -0.561 119.748 120.200 0.182 0.000 2.401 389 E HA 0.272 4.623 4.350 0.001 0.000 0.280 389 E C -2.011 174.685 176.600 0.160 0.000 1.039 389 E CA -1.100 55.360 56.400 0.100 0.000 0.814 389 E CB 1.282 30.982 29.700 0.001 0.000 1.275 389 E HN 0.268 nan 8.360 nan 0.000 0.448 390 D N 1.066 121.563 120.400 0.162 0.000 2.455 390 D HA 0.028 4.669 4.640 0.001 0.000 0.241 390 D C 0.232 176.729 176.300 0.328 0.000 1.138 390 D CA 0.084 54.202 54.000 0.196 0.000 0.877 390 D CB 0.554 41.433 40.800 0.131 0.000 1.187 390 D HN 0.416 nan 8.370 nan 0.000 0.451 391 F N 2.444 122.512 119.950 0.197 0.000 2.146 391 F HA -0.035 4.493 4.527 0.001 0.000 0.298 391 F C 1.282 177.109 175.800 0.045 0.000 1.096 391 F CA 0.679 58.784 58.000 0.175 0.000 1.275 391 F CB -0.116 38.934 39.000 0.083 0.000 1.008 391 F HN 0.409 nan 8.300 nan 0.000 0.480 392 A N 2.811 125.742 122.820 0.184 0.000 2.573 392 A HA -0.088 4.232 4.320 0.001 0.000 0.266 392 A C 0.660 178.190 177.584 -0.090 0.000 1.007 392 A CA 0.141 52.218 52.037 0.067 0.000 0.878 392 A CB -0.615 18.442 19.000 0.096 0.000 0.886 392 A HN 0.557 nan 8.150 nan 0.000 0.507 393 R N 0.000 120.352 120.500 -0.247 0.000 2.786 393 R HA 0.000 4.341 4.340 0.001 0.000 0.208 393 R CA 0.000 55.891 56.100 -0.348 0.000 0.921 393 R CB 0.000 29.819 30.300 -0.803 0.000 0.687 393 R HN 0.000 nan 8.270 nan 0.000 0.535