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 2vso_1_B DATA FIRST_RESID 12 DATA SEQUENCE QIQTNYDKVV YKFDDMELDE NLLRGVFGYG FEEPSAIQQR AIMPIIEGHD DATA SEQUENCE VLAQAQSGTG KTGTFSIAAL QRIDTSVKAP QALMLAPTRE LALQIQKVVM DATA SEQUENCE ALAFHMDIKV HACIXXXXXX XXXXGLRDAQ IVVGTPGRVF DNIQRRRFRT DATA SEQUENCE DKIKMFILDE ADEMLSSGFK EQIYQIFTLL PPTTQVVLLS ATMPNDVLEV DATA SEQUENCE TTKFMRNPVR ILVKKDELTL EGIKQFYVNV EEEEYKYECL TDLYDSISVT DATA SEQUENCE QAVIFCNTRR KVEELTTKLR NDKFTVSAIY SDLPQQERDT IMKEFRSGSS DATA SEQUENCE RILISTDLLA RGIDVQQVSL VINYDLPANK ENYIHRIGRX XXXXXKGVAI DATA SEQUENCE NFVTNEDVGA MRELEKFYST QIEELPSDIA TL 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 176.006 176.000 0.010 0.000 1.003 12 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 12 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 13 I N -1.486 119.091 120.570 0.010 0.000 2.577 13 I HA 0.951 5.127 4.170 0.010 0.000 0.305 13 I C 0.340 176.464 176.117 0.011 0.000 0.986 13 I CA -0.779 60.527 61.300 0.009 0.000 1.189 13 I CB 1.885 39.890 38.000 0.008 0.000 1.355 13 I HN 0.828 nan 8.210 nan 0.000 0.476 14 Q N 3.162 122.969 119.800 0.011 0.000 2.230 14 Q HA 0.527 4.873 4.340 0.010 0.000 0.253 14 Q C -0.031 175.980 176.000 0.018 0.000 0.919 14 Q CA -0.781 55.030 55.803 0.013 0.000 0.908 14 Q CB 0.872 29.617 28.738 0.012 0.000 1.245 14 Q HN 0.789 nan 8.270 nan 0.000 0.437 15 T N 2.482 117.048 114.554 0.021 0.000 2.926 15 T HA 0.285 4.641 4.350 0.010 0.000 0.307 15 T C 0.695 175.418 174.700 0.038 0.000 1.059 15 T CA 0.652 62.771 62.100 0.032 0.000 1.122 15 T CB 0.215 69.103 68.868 0.033 0.000 0.972 15 T HN 0.930 nan 8.240 nan 0.000 0.545 16 N N 0.422 119.159 118.700 0.062 0.000 2.142 16 N HA 0.013 4.759 4.740 0.010 0.000 0.233 16 N C -1.100 174.477 175.510 0.113 0.000 1.335 16 N CA -0.443 52.646 53.050 0.065 0.000 0.837 16 N CB -0.061 38.458 38.487 0.054 0.000 1.238 16 N HN 0.583 nan 8.380 nan 0.000 0.501 17 Y N 0.763 121.039 120.300 -0.041 0.000 2.350 17 Y HA 0.540 5.097 4.550 0.011 0.000 0.338 17 Y C -1.259 174.608 175.900 -0.054 0.000 0.961 17 Y CA -1.009 57.054 58.100 -0.061 0.000 1.100 17 Y CB 1.643 40.050 38.460 -0.088 0.000 1.179 17 Y HN -0.108 nan 8.280 nan 0.000 0.454 18 D N 6.182 126.355 120.400 -0.378 0.000 2.551 18 D HA 0.299 4.945 4.640 0.010 0.000 0.294 18 D C -1.249 174.823 176.300 -0.380 0.000 1.201 18 D CA -0.086 53.753 54.000 -0.269 0.000 0.941 18 D CB 0.307 41.011 40.800 -0.161 0.000 0.995 18 D HN 0.453 nan 8.370 nan 0.000 0.502 19 K N 0.450 120.604 120.400 -0.410 0.000 2.656 19 K HA 0.409 4.735 4.320 0.010 0.000 0.253 19 K C -1.228 175.292 176.600 -0.134 0.000 1.002 19 K CA -0.642 55.460 56.287 -0.308 0.000 0.880 19 K CB 2.573 34.788 32.500 -0.474 0.000 1.232 19 K HN -0.120 nan 8.250 nan 0.000 0.456 20 V N 2.815 122.622 119.914 -0.178 0.000 2.513 20 V HA 0.477 4.602 4.120 0.010 0.000 0.299 20 V C -0.409 175.429 176.094 -0.427 0.000 1.035 20 V CA -0.923 61.185 62.300 -0.320 0.000 0.889 20 V CB 1.925 33.465 31.823 -0.471 0.000 0.988 20 V HN 0.435 nan 8.190 nan 0.000 0.440 21 V N 4.790 124.462 119.914 -0.404 0.000 2.444 21 V HA 0.335 4.461 4.120 0.010 0.000 0.294 21 V C -0.173 175.698 176.094 -0.373 0.000 1.022 21 V CA -0.402 61.716 62.300 -0.303 0.000 0.850 21 V CB 1.111 32.865 31.823 -0.114 0.000 0.992 21 V HN 0.843 nan 8.190 nan 0.000 0.426 22 Y N 2.152 122.411 120.300 -0.068 0.000 2.365 22 Y HA 0.226 4.782 4.550 0.010 0.000 0.293 22 Y C 1.186 177.003 175.900 -0.140 0.000 1.119 22 Y CA 0.436 58.480 58.100 -0.094 0.000 1.203 22 Y CB 0.329 38.757 38.460 -0.054 0.000 1.026 22 Y HN 0.390 nan 8.280 nan 0.000 0.549 23 K N -0.152 120.279 120.400 0.051 0.000 2.207 23 K HA 0.237 4.563 4.320 0.010 0.000 0.255 23 K C -0.242 176.360 176.600 0.004 0.000 0.941 23 K CA -0.730 55.569 56.287 0.021 0.000 0.825 23 K CB 1.138 33.709 32.500 0.119 0.000 1.119 23 K HN -0.046 nan 8.250 nan 0.000 0.430 24 F N 1.226 121.268 119.950 0.152 0.000 2.250 24 F HA -0.228 4.305 4.527 0.010 0.000 0.301 24 F C 1.419 177.293 175.800 0.123 0.000 1.077 24 F CA 1.086 59.150 58.000 0.107 0.000 1.348 24 F CB 0.072 39.110 39.000 0.064 0.000 1.040 24 F HN 0.598 nan 8.300 nan 0.000 0.509 25 D N -0.368 120.238 120.400 0.343 0.000 2.264 25 D HA -0.132 4.514 4.640 0.010 0.000 0.208 25 D C 1.202 177.598 176.300 0.161 0.000 0.966 25 D CA 1.032 55.181 54.000 0.248 0.000 0.864 25 D CB -0.449 40.475 40.800 0.208 0.000 0.933 25 D HN 0.298 nan 8.370 nan 0.000 0.499 26 D N -0.546 119.936 120.400 0.136 0.000 2.325 26 D HA 0.110 4.756 4.640 0.010 0.000 0.225 26 D C 1.155 177.504 176.300 0.082 0.000 1.096 26 D CA 0.080 54.137 54.000 0.096 0.000 0.844 26 D CB 0.122 40.972 40.800 0.083 0.000 0.925 26 D HN 0.267 nan 8.370 nan 0.000 0.513 27 M N -0.490 119.171 119.600 0.102 0.000 2.404 27 M HA 0.105 4.591 4.480 0.010 0.000 0.271 27 M C -0.167 176.183 176.300 0.084 0.000 1.128 27 M CA 0.020 55.374 55.300 0.090 0.000 0.982 27 M CB 0.429 33.099 32.600 0.116 0.000 1.445 27 M HN -0.196 nan 8.290 nan 0.000 0.495 28 E N 1.237 121.485 120.200 0.081 0.000 2.494 28 E HA -0.198 4.158 4.350 0.010 0.000 0.249 28 E C -0.628 176.008 176.600 0.060 0.000 1.184 28 E CA 0.201 56.642 56.400 0.067 0.000 0.727 28 E CB -1.507 28.228 29.700 0.058 0.000 1.281 28 E HN 0.553 nan 8.360 nan 0.000 0.405 29 L N 0.494 121.756 121.223 0.065 0.000 2.464 29 L HA 0.150 4.496 4.340 0.010 0.000 0.264 29 L C 0.893 177.781 176.870 0.031 0.000 1.199 29 L CA -0.341 54.525 54.840 0.042 0.000 0.818 29 L CB 0.293 42.368 42.059 0.027 0.000 1.102 29 L HN -0.040 nan 8.230 nan 0.000 0.473 30 D N 1.162 121.573 120.400 0.018 0.000 2.389 30 D HA 0.021 4.667 4.640 0.010 0.000 0.247 30 D C 1.029 177.332 176.300 0.006 0.000 1.128 30 D CA 0.000 54.010 54.000 0.016 0.000 0.884 30 D CB 1.145 41.954 40.800 0.014 0.000 1.194 30 D HN 0.482 nan 8.370 nan 0.000 0.441 31 E N 1.792 122.000 120.200 0.015 0.000 2.068 31 E HA -0.279 4.077 4.350 0.010 0.000 0.207 31 E C 1.281 177.870 176.600 -0.019 0.000 1.032 31 E CA 1.239 57.644 56.400 0.009 0.000 0.839 31 E CB 0.038 29.746 29.700 0.014 0.000 0.758 31 E HN 0.397 nan 8.360 nan 0.000 0.457 32 N N 0.662 119.361 118.700 -0.002 0.000 2.132 32 N HA -0.197 4.549 4.740 0.010 0.000 0.191 32 N C 1.790 177.314 175.510 0.023 0.000 1.015 32 N CA 0.884 53.947 53.050 0.022 0.000 0.864 32 N CB -0.361 38.163 38.487 0.062 0.000 1.006 32 N HN 0.133 nan 8.380 nan 0.000 0.430 33 L N 0.120 121.336 121.223 -0.011 0.000 2.095 33 L HA 0.109 4.455 4.340 0.010 0.000 0.204 33 L C 1.914 178.700 176.870 -0.139 0.000 1.080 33 L CA 0.994 55.806 54.840 -0.046 0.000 0.759 33 L CB -0.727 41.305 42.059 -0.044 0.000 0.914 33 L HN 0.008 nan 8.230 nan 0.000 0.439 34 L N -0.085 121.047 121.223 -0.152 0.000 2.017 34 L HA -0.148 4.198 4.340 0.010 0.000 0.208 34 L C 2.725 179.407 176.870 -0.314 0.000 1.073 34 L CA 1.677 56.332 54.840 -0.308 0.000 0.745 34 L CB -0.700 41.295 42.059 -0.106 0.000 0.894 34 L HN 0.250 nan 8.230 nan 0.000 0.432 35 R N -0.923 119.512 120.500 -0.109 0.000 2.103 35 R HA -0.176 4.170 4.340 0.010 0.000 0.242 35 R C 2.150 178.410 176.300 -0.067 0.000 1.142 35 R CA 1.289 57.324 56.100 -0.108 0.000 0.960 35 R CB -1.011 29.040 30.300 -0.416 0.000 0.858 35 R HN 0.572 nan 8.270 nan 0.000 0.439 36 G N 0.382 109.175 108.800 -0.012 0.000 2.418 36 G HA2 -0.246 3.720 3.960 0.010 0.000 0.217 36 G HA3 -0.246 3.720 3.960 0.010 0.000 0.217 36 G C 1.409 176.227 174.900 -0.137 0.000 1.158 36 G CA 0.838 45.970 45.100 0.054 0.000 0.771 36 G HN 0.312 nan 8.290 nan 0.000 0.545 37 V N -0.366 119.352 119.914 -0.326 0.000 2.379 37 V HA 0.013 4.139 4.120 0.010 0.000 0.245 37 V C 2.460 178.330 176.094 -0.375 0.000 1.044 37 V CA 1.697 63.717 62.300 -0.467 0.000 1.036 37 V CB -0.536 30.852 31.823 -0.725 0.000 0.664 37 V HN 0.374 nan 8.190 nan 0.000 0.453 38 F N 1.807 121.657 119.950 -0.167 0.000 2.102 38 F HA 0.064 4.597 4.527 0.010 0.000 0.298 38 F C 2.468 178.220 175.800 -0.081 0.000 1.105 38 F CA 1.141 59.085 58.000 -0.093 0.000 1.239 38 F CB -0.933 38.031 39.000 -0.061 0.000 0.991 38 F HN 0.339 nan 8.300 nan 0.000 0.474 39 G N -2.261 106.607 108.800 0.114 0.000 2.990 39 G HA2 -0.224 3.742 3.960 0.010 0.000 0.206 39 G HA3 -0.224 3.742 3.960 0.010 0.000 0.206 39 G C 0.743 175.639 174.900 -0.006 0.000 1.169 39 G CA 0.223 45.350 45.100 0.045 0.000 0.819 39 G HN 0.455 nan 8.290 nan 0.000 0.517 40 Y N -0.784 119.383 120.300 -0.221 0.000 2.423 40 Y HA 0.390 4.944 4.550 0.005 0.000 0.257 40 Y C 1.753 177.442 175.900 -0.352 0.000 1.087 40 Y CA 0.445 58.335 58.100 -0.349 0.000 1.258 40 Y CB 1.065 39.192 38.460 -0.554 0.000 1.237 40 Y HN 0.198 nan 8.280 nan 0.000 0.517 41 G N -0.454 108.198 108.800 -0.247 0.000 2.428 41 G HA2 -0.198 3.768 3.960 0.010 0.000 0.199 41 G HA3 -0.198 3.768 3.960 0.010 0.000 0.199 41 G C -0.175 174.822 174.900 0.161 0.000 1.005 41 G CA -0.242 44.779 45.100 -0.131 0.000 0.671 41 G HN 0.023 nan 8.290 nan 0.000 0.485 42 F N 2.157 122.171 119.950 0.106 0.000 2.484 42 F HA 0.584 5.115 4.527 0.007 0.000 0.360 42 F C 1.437 177.412 175.800 0.292 0.000 1.101 42 F CA -0.049 58.053 58.000 0.170 0.000 1.251 42 F CB 0.814 39.846 39.000 0.053 0.000 1.132 42 F HN 0.279 nan 8.300 nan 0.000 0.570 43 E N 0.463 121.040 120.200 0.629 0.000 2.475 43 E HA 0.121 4.477 4.350 0.010 0.000 0.205 43 E C -0.443 176.579 176.600 0.704 0.000 0.822 43 E CA -0.034 56.728 56.400 0.603 0.000 1.240 43 E CB 0.702 30.593 29.700 0.318 0.000 1.222 43 E HN 0.575 nan 8.360 nan 0.000 0.581 44 E N 1.969 122.457 120.200 0.481 0.000 2.248 44 E HA 0.336 4.691 4.350 0.010 0.000 0.267 44 E C -2.740 173.829 176.600 -0.050 0.000 0.877 44 E CA -2.338 54.153 56.400 0.152 0.000 0.759 44 E CB 2.183 31.936 29.700 0.089 0.000 1.182 44 E HN -0.107 nan 8.360 nan 0.000 0.418 45 P HA -0.054 nan 4.420 nan 0.000 0.268 45 P C -0.218 176.955 177.300 -0.211 0.000 1.204 45 P CA 0.038 62.820 63.100 -0.530 0.000 0.768 45 P CB 0.619 31.896 31.700 -0.705 0.000 0.842 46 S N 2.221 117.832 115.700 -0.149 0.000 2.640 46 S HA 0.418 4.894 4.470 0.010 0.000 0.262 46 S C 1.522 176.067 174.600 -0.092 0.000 1.232 46 S CA -0.032 58.111 58.200 -0.095 0.000 0.988 46 S CB -0.046 63.100 63.200 -0.089 0.000 1.034 46 S HN 0.456 nan 8.310 nan 0.000 0.569 47 A N 1.224 124.010 122.820 -0.057 0.000 1.848 47 A HA -0.155 4.171 4.320 0.010 0.000 0.217 47 A C 2.163 179.709 177.584 -0.063 0.000 1.220 47 A CA 2.336 54.343 52.037 -0.050 0.000 0.645 47 A CB -1.813 17.173 19.000 -0.024 0.000 0.842 47 A HN 0.959 nan 8.150 nan 0.000 0.451 48 I N -1.008 119.534 120.570 -0.047 0.000 2.113 48 I HA -0.416 3.760 4.170 0.010 0.000 0.242 48 I C 2.635 178.717 176.117 -0.058 0.000 1.064 48 I CA 2.306 63.582 61.300 -0.040 0.000 1.320 48 I CB -1.094 36.892 38.000 -0.024 0.000 1.028 48 I HN 0.431 nan 8.210 nan 0.000 0.406 49 Q N 0.661 120.414 119.800 -0.078 0.000 2.135 49 Q HA -0.261 4.085 4.340 0.010 0.000 0.204 49 Q C 2.378 178.306 176.000 -0.121 0.000 0.981 49 Q CA 1.742 57.493 55.803 -0.087 0.000 0.856 49 Q CB -0.306 28.369 28.738 -0.104 0.000 0.902 49 Q HN 0.658 nan 8.270 nan 0.000 0.425 50 Q N 0.055 119.759 119.800 -0.159 0.000 2.124 50 Q HA -0.143 4.203 4.340 0.010 0.000 0.202 50 Q C 1.967 177.878 176.000 -0.149 0.000 0.977 50 Q CA 1.116 56.793 55.803 -0.209 0.000 0.850 50 Q CB -0.026 28.554 28.738 -0.262 0.000 0.901 50 Q HN 0.297 nan 8.270 nan 0.000 0.429 51 R N -0.836 119.610 120.500 -0.090 0.000 2.156 51 R HA 0.136 4.482 4.340 0.010 0.000 0.207 51 R C 1.620 177.912 176.300 -0.013 0.000 1.040 51 R CA 0.808 56.896 56.100 -0.019 0.000 1.013 51 R CB 0.288 30.587 30.300 -0.003 0.000 0.931 51 R HN 0.101 nan 8.270 nan 0.000 0.465 52 A N -0.062 122.729 122.820 -0.049 0.000 2.288 52 A HA 0.199 4.525 4.320 0.010 0.000 0.216 52 A C 1.710 179.266 177.584 -0.046 0.000 1.199 52 A CA -0.130 51.862 52.037 -0.075 0.000 0.891 52 A CB 0.140 19.111 19.000 -0.048 0.000 0.923 52 A HN 0.073 nan 8.150 nan 0.000 0.500 53 I N -0.387 120.172 120.570 -0.019 0.000 2.202 53 I HA -0.235 3.941 4.170 0.010 0.000 0.242 53 I C 2.466 178.592 176.117 0.015 0.000 1.091 53 I CA 1.098 62.407 61.300 0.015 0.000 1.368 53 I CB -0.164 37.860 38.000 0.040 0.000 1.058 53 I HN 0.241 nan 8.210 nan 0.000 0.410 54 M N -0.015 119.592 119.600 0.011 0.000 2.156 54 M HA -0.045 4.441 4.480 0.010 0.000 0.264 54 M C -0.323 175.990 176.300 0.021 0.000 1.067 54 M CA 1.726 57.050 55.300 0.039 0.000 1.131 54 M CB -2.317 30.324 32.600 0.069 0.000 1.368 54 M HN 0.043 nan 8.290 nan 0.000 0.416 55 P HA -0.078 nan 4.420 nan 0.000 0.216 55 P C 1.792 179.083 177.300 -0.014 0.000 1.150 55 P CA 1.273 64.231 63.100 -0.236 0.000 0.837 55 P CB -0.196 31.098 31.700 -0.678 0.000 0.786 56 I N -1.296 119.262 120.570 -0.020 0.000 2.252 56 I HA -0.199 3.977 4.170 0.010 0.000 0.245 56 I C 2.301 178.456 176.117 0.063 0.000 1.102 56 I CA 1.369 62.689 61.300 0.033 0.000 1.385 56 I CB -0.496 37.527 38.000 0.038 0.000 1.064 56 I HN -0.133 nan 8.210 nan 0.000 0.414 57 I N 0.515 121.122 120.570 0.062 0.000 2.439 57 I HA -0.221 3.955 4.170 0.010 0.000 0.251 57 I C 1.987 178.152 176.117 0.079 0.000 1.139 57 I CA 1.316 62.656 61.300 0.066 0.000 1.438 57 I CB -0.250 37.787 38.000 0.062 0.000 1.085 57 I HN 0.221 nan 8.210 nan 0.000 0.427 58 E N 0.392 120.664 120.200 0.119 0.000 2.482 58 E HA 0.010 4.366 4.350 0.010 0.000 0.196 58 E C 1.454 178.108 176.600 0.089 0.000 1.047 58 E CA 0.593 57.083 56.400 0.148 0.000 0.869 58 E CB 0.188 30.042 29.700 0.257 0.000 0.836 58 E HN 0.608 nan 8.360 nan 0.000 0.520 59 G N 0.885 109.731 108.800 0.076 0.000 2.201 59 G HA2 -0.206 3.760 3.960 0.010 0.000 0.212 59 G HA3 -0.206 3.760 3.960 0.010 0.000 0.212 59 G C -0.151 174.721 174.900 -0.048 0.000 0.994 59 G CA -0.259 44.832 45.100 -0.016 0.000 0.644 59 G HN 0.317 nan 8.290 nan 0.000 0.508 60 H N 1.243 120.304 119.070 -0.014 0.000 2.690 60 H HA 0.488 5.050 4.556 0.009 0.000 0.365 60 H C -0.117 175.192 175.328 -0.031 0.000 1.142 60 H CA 0.083 56.114 56.048 -0.028 0.000 1.417 60 H CB 0.532 30.251 29.762 -0.071 0.000 1.446 60 H HN 0.098 nan 8.280 nan 0.000 0.599 61 D N 1.165 121.626 120.400 0.100 0.000 2.383 61 D HA 0.173 4.818 4.640 0.010 0.000 0.252 61 D C -0.638 175.677 176.300 0.026 0.000 1.166 61 D CA -0.008 54.025 54.000 0.054 0.000 0.879 61 D CB 0.753 41.581 40.800 0.048 0.000 1.164 61 D HN 0.121 nan 8.370 nan 0.000 0.462 62 V N 3.751 123.661 119.914 -0.006 0.000 2.448 62 V HA 0.270 4.396 4.120 0.010 0.000 0.295 62 V C -0.422 175.651 176.094 -0.035 0.000 1.025 62 V CA -0.918 61.355 62.300 -0.045 0.000 0.859 62 V CB 1.722 33.504 31.823 -0.069 0.000 0.988 62 V HN 0.311 nan 8.190 nan 0.000 0.431 63 L N 5.665 126.868 121.223 -0.033 0.000 2.283 63 L HA 0.815 5.161 4.340 0.010 0.000 0.281 63 L C 0.276 177.135 176.870 -0.019 0.000 1.033 63 L CA -0.179 54.648 54.840 -0.022 0.000 0.848 63 L CB 0.799 42.851 42.059 -0.012 0.000 1.226 63 L HN 0.707 nan 8.230 nan 0.000 0.429 64 A N 4.872 127.684 122.820 -0.014 0.000 2.256 64 A HA 0.469 4.795 4.320 0.010 0.000 0.317 64 A C -0.294 177.294 177.584 0.006 0.000 1.318 64 A CA -0.498 51.537 52.037 -0.003 0.000 0.894 64 A CB 0.436 19.441 19.000 0.008 0.000 1.165 64 A HN 0.719 nan 8.150 nan 0.000 0.525 65 Q N 2.305 122.110 119.800 0.008 0.000 2.406 65 Q HA 0.564 4.910 4.340 0.010 0.000 0.242 65 Q C -0.556 175.453 176.000 0.016 0.000 1.036 65 Q CA -0.177 55.634 55.803 0.013 0.000 0.904 65 Q CB 0.497 29.243 28.738 0.012 0.000 1.244 65 Q HN 0.874 nan 8.270 nan 0.000 0.478 66 A N 3.929 126.762 122.820 0.022 0.000 2.486 66 A HA 0.481 4.807 4.320 0.010 0.000 0.300 66 A C -1.048 176.553 177.584 0.028 0.000 1.048 66 A CA -0.911 51.140 52.037 0.023 0.000 0.696 66 A CB 1.637 20.652 19.000 0.025 0.000 1.278 66 A HN 0.665 nan 8.150 nan 0.000 0.405 67 Q N 0.706 120.521 119.800 0.025 0.000 2.396 67 Q HA 0.399 4.745 4.340 0.010 0.000 0.221 67 Q C 0.281 176.300 176.000 0.031 0.000 1.025 67 Q CA -0.120 55.699 55.803 0.027 0.000 0.946 67 Q CB 0.352 29.104 28.738 0.023 0.000 1.224 67 Q HN 0.693 nan 8.270 nan 0.000 0.539 68 S N -0.293 115.427 115.700 0.034 0.000 2.593 68 S HA 0.409 4.885 4.470 0.010 0.000 0.269 68 S C 0.848 175.467 174.600 0.031 0.000 1.334 68 S CA 0.196 58.419 58.200 0.038 0.000 1.015 68 S CB 0.407 63.631 63.200 0.041 0.000 0.912 68 S HN 0.845 nan 8.310 nan 0.000 0.541 69 G N 0.869 109.688 108.800 0.032 0.000 2.198 69 G HA2 -0.265 3.701 3.960 0.010 0.000 0.257 69 G HA3 -0.265 3.701 3.960 0.010 0.000 0.257 69 G C 0.465 175.374 174.900 0.014 0.000 1.042 69 G CA 0.530 45.646 45.100 0.027 0.000 0.791 69 G HN 0.981 nan 8.290 nan 0.000 0.502 70 T N -3.518 111.039 114.554 0.005 0.000 3.010 70 T HA 0.492 4.848 4.350 0.010 0.000 0.257 70 T C 1.890 176.565 174.700 -0.041 0.000 1.020 70 T CA 1.222 63.317 62.100 -0.010 0.000 0.938 70 T CB 0.879 69.746 68.868 -0.001 0.000 1.049 70 T HN 2.123 nan 8.240 nan 0.000 0.522 71 G N 1.692 110.460 108.800 -0.053 0.000 2.167 71 G HA2 -0.216 3.750 3.960 0.010 0.000 0.194 71 G HA3 -0.216 3.750 3.960 0.010 0.000 0.194 71 G C 0.534 175.376 174.900 -0.097 0.000 1.027 71 G CA 0.233 45.263 45.100 -0.117 0.000 0.717 71 G HN 0.494 nan 8.290 nan 0.000 0.501 72 K N -0.496 119.881 120.400 -0.038 0.000 1.973 72 K HA -0.034 4.292 4.320 0.010 0.000 0.212 72 K C 2.681 179.188 176.600 -0.155 0.000 1.047 72 K CA 1.948 58.245 56.287 0.016 0.000 0.937 72 K CB -0.336 32.239 32.500 0.125 0.000 0.721 72 K HN 0.273 nan 8.250 nan 0.000 0.440 73 T N 0.256 114.659 114.554 -0.252 0.000 2.778 73 T HA -0.171 4.185 4.350 0.010 0.000 0.269 73 T C 1.794 176.045 174.700 -0.748 0.000 1.050 73 T CA 1.549 63.206 62.100 -0.739 0.000 1.137 73 T CB -0.522 68.186 68.868 -0.268 0.000 0.860 73 T HN 0.527 nan 8.240 nan 0.000 0.468 74 G N 0.605 109.206 108.800 -0.333 0.000 2.403 74 G HA2 -0.146 3.820 3.960 0.010 0.000 0.216 74 G HA3 -0.146 3.820 3.960 0.010 0.000 0.216 74 G C 1.698 176.494 174.900 -0.173 0.000 1.154 74 G CA 1.163 46.156 45.100 -0.178 0.000 0.784 74 G HN 0.418 nan 8.290 nan 0.000 0.538 75 T N 1.669 116.123 114.554 -0.167 0.000 2.607 75 T HA -0.225 4.131 4.350 0.010 0.000 0.267 75 T C 2.039 176.737 174.700 -0.003 0.000 1.049 75 T CA 1.957 64.025 62.100 -0.054 0.000 1.162 75 T CB -0.417 68.456 68.868 0.009 0.000 0.863 75 T HN 0.509 nan 8.240 nan 0.000 0.424 76 F N 0.954 120.908 119.950 0.006 0.000 2.416 76 F HA 0.309 4.839 4.527 0.004 0.000 0.296 76 F C 2.400 178.204 175.800 0.007 0.000 1.099 76 F CA 0.239 58.240 58.000 0.002 0.000 1.427 76 F CB -0.953 38.041 39.000 -0.009 0.000 1.079 76 F HN -0.041 nan 8.300 nan 0.000 0.536 77 S N 1.485 117.043 115.700 -0.237 0.000 2.383 77 S HA -0.048 4.428 4.470 0.010 0.000 0.227 77 S C 2.072 176.652 174.600 -0.034 0.000 1.026 77 S CA 1.510 59.648 58.200 -0.104 0.000 0.981 77 S CB -0.475 62.587 63.200 -0.229 0.000 0.818 77 S HN 0.426 nan 8.310 nan 0.000 0.472 78 I N 1.429 121.979 120.570 -0.034 0.000 2.233 78 I HA -0.127 4.048 4.170 0.010 0.000 0.243 78 I C 2.728 178.863 176.117 0.030 0.000 1.093 78 I CA 0.923 62.222 61.300 -0.002 0.000 1.380 78 I CB -0.544 37.473 38.000 0.027 0.000 1.067 78 I HN 0.247 nan 8.210 nan 0.000 0.413 79 A N 0.936 123.789 122.820 0.054 0.000 1.917 79 A HA -0.256 4.070 4.320 0.010 0.000 0.219 79 A C 2.495 180.119 177.584 0.067 0.000 1.182 79 A CA 2.247 54.324 52.037 0.066 0.000 0.633 79 A CB -0.857 18.192 19.000 0.082 0.000 0.819 79 A HN 0.465 nan 8.150 nan 0.000 0.448 80 A N -0.609 122.260 122.820 0.082 0.000 1.897 80 A HA 0.072 4.397 4.320 0.010 0.000 0.215 80 A C 2.173 179.785 177.584 0.047 0.000 1.181 80 A CA 1.334 53.417 52.037 0.077 0.000 0.620 80 A CB -0.548 18.518 19.000 0.110 0.000 0.821 80 A HN 0.457 nan 8.150 nan 0.000 0.443 81 L N -0.902 120.339 121.223 0.031 0.000 2.017 81 L HA -0.245 4.101 4.340 0.010 0.000 0.208 81 L C 2.840 179.720 176.870 0.016 0.000 1.073 81 L CA 1.750 56.597 54.840 0.013 0.000 0.745 81 L CB -0.478 41.576 42.059 -0.007 0.000 0.894 81 L HN 0.474 nan 8.230 nan 0.000 0.432 82 Q N 0.118 119.930 119.800 0.020 0.000 2.135 82 Q HA -0.203 4.143 4.340 0.010 0.000 0.204 82 Q C 2.198 178.214 176.000 0.027 0.000 0.981 82 Q CA 1.640 57.458 55.803 0.024 0.000 0.856 82 Q CB -0.014 28.743 28.738 0.031 0.000 0.902 82 Q HN 0.191 nan 8.270 nan 0.000 0.425 83 R N -0.254 120.266 120.500 0.033 0.000 2.240 83 R HA 0.094 4.440 4.340 0.010 0.000 0.203 83 R C 0.268 176.584 176.300 0.027 0.000 1.011 83 R CA -0.014 56.106 56.100 0.033 0.000 1.007 83 R CB -0.160 30.165 30.300 0.040 0.000 0.911 83 R HN 0.275 nan 8.270 nan 0.000 0.468 84 I N 2.222 122.806 120.570 0.024 0.000 2.752 84 I HA -0.113 4.063 4.170 0.010 0.000 0.287 84 I C 0.441 176.566 176.117 0.014 0.000 1.188 84 I CA -0.001 61.310 61.300 0.018 0.000 1.427 84 I CB 0.101 38.108 38.000 0.013 0.000 1.365 84 I HN -0.087 nan 8.210 nan 0.000 0.585 85 D N 4.433 124.840 120.400 0.012 0.000 2.441 85 D HA 0.200 4.845 4.640 0.010 0.000 0.231 85 D C 0.819 177.122 176.300 0.005 0.000 1.073 85 D CA -0.335 53.671 54.000 0.009 0.000 0.850 85 D CB 1.092 41.898 40.800 0.010 0.000 1.062 85 D HN 0.467 nan 8.370 nan 0.000 0.524 86 T N 1.291 115.846 114.554 0.003 0.000 2.962 86 T HA -0.122 4.234 4.350 0.010 0.000 0.270 86 T C 1.799 176.498 174.700 -0.002 0.000 1.088 86 T CA 0.992 63.091 62.100 -0.002 0.000 1.127 86 T CB 0.110 68.976 68.868 -0.003 0.000 0.883 86 T HN 0.339 nan 8.240 nan 0.000 0.493 87 S N 0.445 116.145 115.700 0.000 0.000 2.368 87 S HA -0.027 4.449 4.470 0.010 0.000 0.225 87 S C 0.906 175.505 174.600 -0.001 0.000 1.030 87 S CA 0.470 58.669 58.200 -0.000 0.000 0.999 87 S CB -0.181 63.020 63.200 0.002 0.000 0.844 87 S HN 0.238 nan 8.310 nan 0.000 0.459 88 V N 3.839 123.753 119.914 0.001 0.000 2.427 88 V HA 0.194 4.320 4.120 0.010 0.000 0.268 88 V C 0.152 176.246 176.094 -0.000 0.000 1.046 88 V CA -0.071 62.230 62.300 0.001 0.000 0.970 88 V CB 1.149 32.974 31.823 0.004 0.000 1.001 88 V HN 0.247 nan 8.190 nan 0.000 0.476 89 K N 4.766 125.164 120.400 -0.002 0.000 2.997 89 K HA 0.604 4.930 4.320 0.010 0.000 0.249 89 K C -0.032 176.566 176.600 -0.003 0.000 1.284 89 K CA 0.143 56.427 56.287 -0.005 0.000 1.245 89 K CB 0.842 33.337 32.500 -0.008 0.000 1.670 89 K HN 0.689 nan 8.250 nan 0.000 0.385 90 A N 1.094 123.915 122.820 0.002 0.000 2.569 90 A HA 0.639 4.965 4.320 0.010 0.000 0.290 90 A C -2.881 174.712 177.584 0.016 0.000 1.136 90 A CA -1.784 50.260 52.037 0.012 0.000 0.710 90 A CB 1.317 20.328 19.000 0.018 0.000 1.303 90 A HN -0.023 nan 8.150 nan 0.000 0.413 91 P HA 0.150 nan 4.420 nan 0.000 0.261 91 P C -0.332 176.993 177.300 0.042 0.000 1.203 91 P CA 0.712 63.832 63.100 0.033 0.000 0.767 91 P CB 0.330 32.096 31.700 0.110 0.000 0.785 92 Q N 2.047 121.862 119.800 0.025 0.000 2.246 92 Q HA 0.435 4.781 4.340 0.010 0.000 0.222 92 Q C 0.142 176.163 176.000 0.035 0.000 0.851 92 Q CA -0.085 55.735 55.803 0.029 0.000 0.945 92 Q CB 0.867 29.619 28.738 0.022 0.000 1.122 92 Q HN 0.455 nan 8.270 nan 0.000 0.508 93 A N 1.226 124.066 122.820 0.034 0.000 2.517 93 A HA 0.607 4.933 4.320 0.010 0.000 0.297 93 A C -2.024 175.583 177.584 0.038 0.000 1.050 93 A CA -0.616 51.450 52.037 0.048 0.000 0.694 93 A CB 1.478 20.511 19.000 0.055 0.000 1.277 93 A HN 0.123 nan 8.150 nan 0.000 0.400 94 L N 2.561 123.827 121.223 0.072 0.000 2.325 94 L HA 0.792 5.138 4.340 0.010 0.000 0.281 94 L C -0.726 176.211 176.870 0.112 0.000 1.004 94 L CA -0.288 54.594 54.840 0.070 0.000 0.823 94 L CB 0.994 43.089 42.059 0.060 0.000 1.236 94 L HN 0.738 nan 8.230 nan 0.000 0.415 95 M N 5.731 125.353 119.600 0.037 0.000 2.268 95 M HA 0.453 4.939 4.480 0.010 0.000 0.344 95 M C -1.233 175.051 176.300 -0.027 0.000 1.106 95 M CA -0.601 54.684 55.300 -0.026 0.000 1.010 95 M CB 1.780 34.391 32.600 0.017 0.000 1.649 95 M HN 0.424 nan 8.290 nan 0.000 0.443 96 L N 2.808 123.977 121.223 -0.089 0.000 2.346 96 L HA 0.923 5.269 4.340 0.010 0.000 0.276 96 L C -0.784 176.017 176.870 -0.115 0.000 1.006 96 L CA -0.131 54.663 54.840 -0.078 0.000 0.817 96 L CB 1.920 43.951 42.059 -0.047 0.000 1.272 96 L HN 0.853 nan 8.230 nan 0.000 0.421 97 A N 4.570 127.338 122.820 -0.087 0.000 2.515 97 A HA 0.832 5.158 4.320 0.010 0.000 0.296 97 A C -2.424 175.128 177.584 -0.052 0.000 1.094 97 A CA -1.144 50.865 52.037 -0.047 0.000 0.718 97 A CB 1.322 20.323 19.000 0.002 0.000 1.307 97 A HN 0.547 nan 8.150 nan 0.000 0.408 98 P HA 0.014 nan 4.420 nan 0.000 0.221 98 P C 0.613 178.007 177.300 0.157 0.000 1.150 98 P CA 1.866 65.044 63.100 0.130 0.000 0.800 98 P CB 0.051 31.846 31.700 0.158 0.000 0.787 99 T N -4.173 110.434 114.554 0.089 0.000 2.906 99 T HA 0.415 4.771 4.350 0.010 0.000 0.295 99 T C 1.124 175.856 174.700 0.054 0.000 1.061 99 T CA -1.038 61.116 62.100 0.090 0.000 1.000 99 T CB 2.135 71.052 68.868 0.081 0.000 1.103 99 T HN 0.017 nan 8.240 nan 0.000 0.486 100 R N 1.088 121.619 120.500 0.052 0.000 2.096 100 R HA -0.086 4.260 4.340 0.010 0.000 0.235 100 R C 1.345 177.662 176.300 0.028 0.000 1.127 100 R CA 1.372 57.491 56.100 0.032 0.000 0.968 100 R CB -0.724 29.595 30.300 0.031 0.000 0.861 100 R HN 0.606 nan 8.270 nan 0.000 0.440 101 E N 1.613 121.834 120.200 0.035 0.000 2.065 101 E HA -0.177 4.179 4.350 0.010 0.000 0.201 101 E C 1.997 178.619 176.600 0.036 0.000 1.016 101 E CA 1.401 57.820 56.400 0.032 0.000 0.818 101 E CB -0.381 29.340 29.700 0.035 0.000 0.749 101 E HN 0.299 nan 8.360 nan 0.000 0.453 102 L N -0.454 120.796 121.223 0.044 0.000 2.141 102 L HA -0.099 4.247 4.340 0.010 0.000 0.209 102 L C 2.002 178.904 176.870 0.053 0.000 1.094 102 L CA 1.156 56.028 54.840 0.053 0.000 0.763 102 L CB -0.176 41.919 42.059 0.060 0.000 0.908 102 L HN 0.199 nan 8.230 nan 0.000 0.437 103 A N -0.640 122.202 122.820 0.037 0.000 2.016 103 A HA -0.059 4.267 4.320 0.010 0.000 0.217 103 A C 2.104 179.700 177.584 0.019 0.000 1.162 103 A CA 0.662 52.716 52.037 0.028 0.000 0.662 103 A CB -0.335 18.668 19.000 0.006 0.000 0.812 103 A HN 0.424 nan 8.150 nan 0.000 0.450 104 L N -1.046 120.185 121.223 0.014 0.000 2.109 104 L HA -0.212 4.134 4.340 0.010 0.000 0.207 104 L C 2.833 179.712 176.870 0.014 0.000 1.086 104 L CA 1.319 56.160 54.840 0.003 0.000 0.760 104 L CB -0.482 41.578 42.059 0.001 0.000 0.910 104 L HN 0.464 nan 8.230 nan 0.000 0.437 105 Q N 0.127 119.946 119.800 0.031 0.000 2.002 105 Q HA -0.242 4.104 4.340 0.010 0.000 0.204 105 Q C 2.264 178.287 176.000 0.039 0.000 0.988 105 Q CA 1.890 57.718 55.803 0.042 0.000 0.843 105 Q CB -0.182 28.589 28.738 0.055 0.000 0.908 105 Q HN 0.458 nan 8.270 nan 0.000 0.420 106 I N 0.431 121.034 120.570 0.055 0.000 2.194 106 I HA -0.355 3.821 4.170 0.010 0.000 0.246 106 I C 2.648 178.779 176.117 0.024 0.000 1.093 106 I CA 1.303 62.642 61.300 0.065 0.000 1.355 106 I CB -0.342 37.750 38.000 0.153 0.000 1.046 106 I HN 0.359 nan 8.210 nan 0.000 0.413 107 Q N 1.106 120.913 119.800 0.012 0.000 2.084 107 Q HA -0.247 4.099 4.340 0.010 0.000 0.202 107 Q C 2.226 178.207 176.000 -0.032 0.000 0.978 107 Q CA 1.633 57.425 55.803 -0.017 0.000 0.844 107 Q CB 0.080 28.796 28.738 -0.036 0.000 0.898 107 Q HN 0.445 nan 8.270 nan 0.000 0.426 108 K N -0.500 119.890 120.400 -0.018 0.000 2.032 108 K HA -0.161 4.165 4.320 0.010 0.000 0.209 108 K C 2.105 178.672 176.600 -0.054 0.000 1.048 108 K CA 1.691 57.970 56.287 -0.012 0.000 0.927 108 K CB -0.126 32.388 32.500 0.023 0.000 0.712 108 K HN 0.077 nan 8.250 nan 0.000 0.441 109 V N 0.897 120.768 119.914 -0.072 0.000 2.255 109 V HA -0.251 3.875 4.120 0.010 0.000 0.247 109 V C 2.296 178.231 176.094 -0.265 0.000 1.051 109 V CA 1.676 63.845 62.300 -0.218 0.000 1.018 109 V CB -0.465 31.278 31.823 -0.134 0.000 0.641 109 V HN 0.104 nan 8.190 nan 0.000 0.445 110 V N -0.469 119.357 119.914 -0.145 0.000 2.332 110 V HA -0.370 3.756 4.120 0.010 0.000 0.248 110 V C 2.427 178.452 176.094 -0.115 0.000 1.055 110 V CA 2.550 64.781 62.300 -0.115 0.000 1.038 110 V CB -0.613 31.185 31.823 -0.042 0.000 0.651 110 V HN 0.463 nan 8.190 nan 0.000 0.450 111 M N -0.479 119.064 119.600 -0.094 0.000 2.117 111 M HA -0.176 4.310 4.480 0.010 0.000 0.262 111 M C 2.400 178.661 176.300 -0.065 0.000 1.065 111 M CA 2.165 57.425 55.300 -0.067 0.000 1.114 111 M CB -0.614 31.960 32.600 -0.044 0.000 1.361 111 M HN 0.429 nan 8.290 nan 0.000 0.408 112 A N 0.583 123.319 122.820 -0.141 0.000 1.902 112 A HA -0.116 4.210 4.320 0.010 0.000 0.217 112 A C 2.043 179.499 177.584 -0.214 0.000 1.181 112 A CA 1.329 53.265 52.037 -0.167 0.000 0.623 112 A CB -0.951 17.859 19.000 -0.317 0.000 0.818 112 A HN 0.482 nan 8.150 nan 0.000 0.443 113 L N -1.104 119.913 121.223 -0.344 0.000 2.275 113 L HA -0.105 4.241 4.340 0.010 0.000 0.215 113 L C 2.520 179.345 176.870 -0.075 0.000 1.119 113 L CA 0.833 55.523 54.840 -0.249 0.000 0.790 113 L CB -0.350 41.549 42.059 -0.266 0.000 0.919 113 L HN 0.433 nan 8.230 nan 0.000 0.443 114 A N -1.334 121.456 122.820 -0.049 0.000 2.308 114 A HA 0.007 4.333 4.320 0.010 0.000 0.217 114 A C 1.794 179.383 177.584 0.010 0.000 1.216 114 A CA -0.373 51.656 52.037 -0.013 0.000 0.864 114 A CB -0.502 18.472 19.000 -0.042 0.000 0.902 114 A HN 0.318 nan 8.150 nan 0.000 0.499 115 F N 0.907 120.776 119.950 -0.135 0.000 2.141 115 F HA -0.279 4.252 4.527 0.006 0.000 0.300 115 F C 2.054 177.657 175.800 -0.329 0.000 1.079 115 F CA 2.286 60.129 58.000 -0.262 0.000 1.264 115 F CB 0.075 38.841 39.000 -0.389 0.000 1.011 115 F HN 0.501 nan 8.300 nan 0.000 0.487 116 H N -1.152 117.979 119.070 0.101 0.000 2.520 116 H HA 0.289 4.851 4.556 0.011 0.000 0.284 116 H C 0.117 175.433 175.328 -0.020 0.000 1.037 116 H CA 0.095 56.168 56.048 0.042 0.000 1.168 116 H CB -0.091 29.734 29.762 0.104 0.000 1.497 116 H HN 0.276 nan 8.280 nan 0.000 0.547 117 M N 0.049 119.667 119.600 0.030 0.000 2.716 117 M HA 0.178 4.664 4.480 0.010 0.000 0.307 117 M C -0.470 175.802 176.300 -0.046 0.000 1.223 117 M CA -0.833 54.469 55.300 0.003 0.000 0.871 117 M CB 2.140 34.746 32.600 0.010 0.000 1.739 117 M HN -0.229 nan 8.290 nan 0.000 0.475 118 D N 2.169 122.548 120.400 -0.036 0.000 2.518 118 D HA 0.492 5.138 4.640 0.010 0.000 0.230 118 D C -1.448 174.828 176.300 -0.039 0.000 1.138 118 D CA 0.154 54.124 54.000 -0.049 0.000 0.964 118 D CB -0.137 40.639 40.800 -0.040 0.000 1.011 118 D HN 0.376 nan 8.370 nan 0.000 0.517 119 I N 2.273 122.815 120.570 -0.047 0.000 2.468 119 I HA 0.196 4.372 4.170 0.010 0.000 0.285 119 I C 0.098 176.191 176.117 -0.039 0.000 1.039 119 I CA -0.846 60.433 61.300 -0.034 0.000 1.074 119 I CB 1.956 39.941 38.000 -0.026 0.000 1.228 119 I HN -0.103 nan 8.210 nan 0.000 0.436 120 K N 5.747 126.130 120.400 -0.029 0.000 2.249 120 K HA 0.619 4.945 4.320 0.010 0.000 0.280 120 K C -1.190 175.400 176.600 -0.016 0.000 1.033 120 K CA -0.386 55.887 56.287 -0.023 0.000 0.946 120 K CB 1.197 33.690 32.500 -0.011 0.000 1.005 120 K HN 0.394 nan 8.250 nan 0.000 0.469 121 V N 4.687 124.591 119.914 -0.018 0.000 2.407 121 V HA 0.223 4.349 4.120 0.010 0.000 0.291 121 V C -0.414 175.673 176.094 -0.012 0.000 1.018 121 V CA -0.934 61.354 62.300 -0.019 0.000 0.842 121 V CB 1.125 32.927 31.823 -0.035 0.000 0.996 121 V HN 0.773 nan 8.190 nan 0.000 0.426 122 H N 3.024 122.037 119.070 -0.095 0.000 2.529 122 H HA 0.803 5.370 4.556 0.019 0.000 0.348 122 H C -0.461 174.801 175.328 -0.110 0.000 1.152 122 H CA -0.223 55.764 56.048 -0.103 0.000 1.202 122 H CB 2.288 31.974 29.762 -0.127 0.000 1.562 122 H HN 0.778 nan 8.280 nan 0.000 0.515 123 A N 2.771 125.387 122.820 -0.340 0.000 2.324 123 A HA 0.396 4.722 4.320 0.010 0.000 0.330 123 A C -0.695 176.892 177.584 0.006 0.000 1.165 123 A CA -0.569 51.388 52.037 -0.134 0.000 0.813 123 A CB 0.528 19.433 19.000 -0.159 0.000 1.197 123 A HN 0.698 nan 8.150 nan 0.000 0.484 124 C N 4.202 123.512 119.300 0.018 0.000 2.409 124 C HA 0.736 5.202 4.460 0.010 0.000 0.297 124 C C -0.558 174.448 174.990 0.026 0.000 1.083 124 C CA -0.303 58.742 59.018 0.045 0.000 1.515 124 C CB -2.410 25.332 27.740 0.004 0.000 1.869 124 C HN 0.677 nan 8.230 nan 0.000 0.413 137 L N -1.353 119.657 121.223 -0.354 0.000 3.288 137 L HA 0.555 4.901 4.340 0.010 0.000 0.293 137 L C 1.260 178.043 176.870 -0.146 0.000 1.294 137 L CA -0.710 53.882 54.840 -0.415 0.000 1.006 137 L CB 0.250 41.908 42.059 -0.667 0.000 1.407 137 L HN 0.085 nan 8.230 nan 0.000 0.592 138 R N -1.729 118.728 120.500 -0.072 0.000 2.362 138 R HA 0.183 4.529 4.340 0.010 0.000 0.227 138 R C 0.409 176.702 176.300 -0.011 0.000 0.905 138 R CA 0.705 56.806 56.100 0.003 0.000 1.067 138 R CB -0.506 29.794 30.300 0.001 0.000 1.078 138 R HN 0.468 nan 8.270 nan 0.000 0.516 139 D N -0.341 120.035 120.400 -0.040 0.000 2.500 139 D HA 0.250 4.896 4.640 0.010 0.000 0.217 139 D C 0.093 176.375 176.300 -0.029 0.000 1.159 139 D CA -0.323 53.660 54.000 -0.028 0.000 0.828 139 D CB 0.091 40.876 40.800 -0.025 0.000 1.039 139 D HN 0.215 nan 8.370 nan 0.000 0.512 140 A N 0.563 123.354 122.820 -0.048 0.000 2.425 140 A HA 0.273 4.599 4.320 0.010 0.000 0.249 140 A C 0.944 178.508 177.584 -0.032 0.000 1.084 140 A CA -0.201 51.816 52.037 -0.033 0.000 0.781 140 A CB 0.606 19.585 19.000 -0.034 0.000 1.019 140 A HN 0.109 nan 8.150 nan 0.000 0.490 141 Q N 0.555 120.342 119.800 -0.021 0.000 2.376 141 Q HA 0.291 4.637 4.340 0.010 0.000 0.206 141 Q C -0.365 175.627 176.000 -0.014 0.000 0.921 141 Q CA 0.754 56.549 55.803 -0.014 0.000 0.911 141 Q CB 0.327 29.060 28.738 -0.009 0.000 1.032 141 Q HN 0.756 nan 8.270 nan 0.000 0.510 142 I N 0.672 121.228 120.570 -0.023 0.000 2.582 142 I HA 0.362 4.538 4.170 0.010 0.000 0.292 142 I C -1.071 175.013 176.117 -0.054 0.000 1.066 142 I CA -0.998 60.290 61.300 -0.021 0.000 1.053 142 I CB 2.470 40.470 38.000 0.000 0.000 1.241 142 I HN -0.260 nan 8.210 nan 0.000 0.421 143 V N 6.344 126.206 119.914 -0.088 0.000 2.656 143 V HA 0.551 4.676 4.120 0.010 0.000 0.307 143 V C -0.500 175.535 176.094 -0.098 0.000 1.051 143 V CA -0.650 61.552 62.300 -0.164 0.000 0.893 143 V CB 2.601 34.163 31.823 -0.436 0.000 0.999 143 V HN 0.417 nan 8.190 nan 0.000 0.426 144 V N 3.127 122.995 119.914 -0.078 0.000 2.577 144 V HA 1.006 5.132 4.120 0.010 0.000 0.303 144 V C 0.347 176.415 176.094 -0.043 0.000 1.042 144 V CA 0.164 62.442 62.300 -0.036 0.000 0.872 144 V CB 1.433 33.250 31.823 -0.010 0.000 0.998 144 V HN 1.128 nan 8.190 nan 0.000 0.423 145 G N 2.465 111.243 108.800 -0.036 0.000 2.554 145 G HA2 0.676 4.642 3.960 0.010 0.000 0.306 145 G HA3 0.676 4.642 3.960 0.010 0.000 0.306 145 G C -0.654 174.210 174.900 -0.061 0.000 1.320 145 G CA 0.063 45.142 45.100 -0.036 0.000 0.800 145 G HN 0.734 nan 8.290 nan 0.000 0.481 146 T N -0.745 113.759 114.554 -0.084 0.000 2.934 146 T HA 0.594 4.950 4.350 0.010 0.000 0.283 146 T C -1.908 172.619 174.700 -0.287 0.000 1.005 146 T CA -1.482 60.496 62.100 -0.204 0.000 1.041 146 T CB 2.356 71.132 68.868 -0.154 0.000 1.042 146 T HN 0.146 nan 8.240 nan 0.000 0.505 147 P HA 0.021 nan 4.420 nan 0.000 0.216 147 P C 1.877 179.073 177.300 -0.173 0.000 1.153 147 P CA 1.079 63.922 63.100 -0.428 0.000 0.848 147 P CB -0.389 30.913 31.700 -0.664 0.000 0.787 148 G N 0.745 109.445 108.800 -0.167 0.000 2.480 148 G HA2 -0.261 3.705 3.960 0.010 0.000 0.216 148 G HA3 -0.261 3.705 3.960 0.010 0.000 0.216 148 G C 1.644 176.641 174.900 0.161 0.000 1.200 148 G CA 0.685 45.892 45.100 0.179 0.000 0.782 148 G HN 0.127 nan 8.290 nan 0.000 0.554 149 R N 0.061 120.612 120.500 0.085 0.000 2.120 149 R HA -0.011 4.335 4.340 0.010 0.000 0.234 149 R C 2.537 178.895 176.300 0.097 0.000 1.123 149 R CA 1.004 57.153 56.100 0.083 0.000 0.975 149 R CB -1.433 28.901 30.300 0.057 0.000 0.866 149 R HN 0.374 nan 8.270 nan 0.000 0.446 150 V N 0.784 120.758 119.914 0.100 0.000 2.591 150 V HA -0.151 3.975 4.120 0.010 0.000 0.249 150 V C 1.940 178.144 176.094 0.184 0.000 1.053 150 V CA 1.134 63.535 62.300 0.169 0.000 1.068 150 V CB -0.490 31.408 31.823 0.125 0.000 0.689 150 V HN 0.126 nan 8.190 nan 0.000 0.462 151 F N 1.899 121.849 119.950 0.001 0.000 2.075 151 F HA -0.127 4.404 4.527 0.007 0.000 0.297 151 F C 2.020 177.808 175.800 -0.019 0.000 1.113 151 F CA 2.350 60.335 58.000 -0.025 0.000 1.218 151 F CB -0.786 38.212 39.000 -0.003 0.000 0.984 151 F HN 0.280 nan 8.300 nan 0.000 0.472 152 D N 0.124 120.457 120.400 -0.112 0.000 2.158 152 D HA -0.217 4.429 4.640 0.010 0.000 0.197 152 D C 1.855 178.044 176.300 -0.186 0.000 0.995 152 D CA 1.693 55.567 54.000 -0.209 0.000 0.846 152 D CB -0.529 40.251 40.800 -0.033 0.000 0.941 152 D HN 0.335 nan 8.370 nan 0.000 0.456 153 N N -0.653 118.005 118.700 -0.069 0.000 2.354 153 N HA 0.080 4.825 4.740 0.010 0.000 0.179 153 N C 1.708 177.134 175.510 -0.140 0.000 1.021 153 N CA 0.223 53.264 53.050 -0.015 0.000 0.887 153 N CB 0.171 38.761 38.487 0.171 0.000 0.974 153 N HN 0.182 nan 8.380 nan 0.000 0.437 154 I N 0.342 120.745 120.570 -0.279 0.000 2.163 154 I HA -0.232 3.944 4.170 0.010 0.000 0.240 154 I C 1.994 177.900 176.117 -0.351 0.000 1.081 154 I CA 0.879 61.903 61.300 -0.461 0.000 1.353 154 I CB -0.248 37.488 38.000 -0.440 0.000 1.054 154 I HN 0.157 nan 8.210 nan 0.000 0.407 155 Q N 1.071 120.630 119.800 -0.402 0.000 2.135 155 Q HA -0.181 4.165 4.340 0.010 0.000 0.204 155 Q C 2.025 177.884 176.000 -0.236 0.000 0.981 155 Q CA 1.555 57.138 55.803 -0.366 0.000 0.856 155 Q CB -0.416 27.994 28.738 -0.547 0.000 0.902 155 Q HN 0.507 nan 8.270 nan 0.000 0.425 156 R N 0.389 120.767 120.500 -0.203 0.000 2.325 156 R HA 0.107 4.453 4.340 0.010 0.000 0.214 156 R C 0.019 176.250 176.300 -0.116 0.000 0.961 156 R CA -0.145 55.876 56.100 -0.131 0.000 1.086 156 R CB 0.071 30.313 30.300 -0.097 0.000 1.037 156 R HN 0.071 nan 8.270 nan 0.000 0.493 157 R N -0.354 120.055 120.500 -0.152 0.000 3.610 157 R HA -0.234 4.112 4.340 0.010 0.000 0.274 157 R C 0.636 176.875 176.300 -0.102 0.000 1.123 157 R CA 0.641 56.657 56.100 -0.141 0.000 0.747 157 R CB -1.347 28.890 30.300 -0.104 0.000 1.149 157 R HN 0.305 nan 8.270 nan 0.000 0.471 158 R N -0.156 120.293 120.500 -0.085 0.000 2.200 158 R HA 0.030 4.376 4.340 0.010 0.000 0.208 158 R C 0.422 176.767 176.300 0.075 0.000 1.033 158 R CA 1.252 57.345 56.100 -0.012 0.000 1.000 158 R CB 0.174 30.480 30.300 0.011 0.000 0.906 158 R HN 0.270 nan 8.270 nan 0.000 0.462 159 F N -0.881 119.011 119.950 -0.097 0.000 2.557 159 F HA 0.397 4.932 4.527 0.013 0.000 0.316 159 F C -0.521 175.228 175.800 -0.085 0.000 1.141 159 F CA -1.713 56.230 58.000 -0.095 0.000 0.922 159 F CB 0.871 39.808 39.000 -0.105 0.000 1.194 159 F HN -0.357 nan 8.300 nan 0.000 0.443 160 R N 2.785 123.328 120.500 0.071 0.000 2.488 160 R HA 0.078 4.424 4.340 0.010 0.000 0.317 160 R C 0.525 176.831 176.300 0.009 0.000 0.941 160 R CA 1.197 57.295 56.100 -0.004 0.000 1.076 160 R CB 0.462 30.781 30.300 0.032 0.000 0.917 160 R HN 1.021 nan 8.270 nan 0.000 0.407 161 T N -0.738 113.733 114.554 -0.138 0.000 3.054 161 T HA -0.032 4.324 4.350 0.010 0.000 0.255 161 T C 1.017 175.680 174.700 -0.063 0.000 1.035 161 T CA 0.214 62.243 62.100 -0.118 0.000 0.941 161 T CB 0.142 68.852 68.868 -0.263 0.000 1.026 161 T HN 0.741 nan 8.240 nan 0.000 0.533 162 D N 1.219 121.590 120.400 -0.049 0.000 2.347 162 D HA -0.055 4.591 4.640 0.010 0.000 0.215 162 D C 1.475 177.767 176.300 -0.013 0.000 0.976 162 D CA 0.386 54.365 54.000 -0.034 0.000 0.884 162 D CB -0.008 40.772 40.800 -0.033 0.000 0.915 162 D HN 0.232 nan 8.370 nan 0.000 0.526 163 K N 0.232 120.633 120.400 0.002 0.000 2.353 163 K HA 0.163 4.489 4.320 0.010 0.000 0.195 163 K C 0.740 177.350 176.600 0.017 0.000 1.031 163 K CA -0.508 55.785 56.287 0.010 0.000 1.079 163 K CB 0.914 33.423 32.500 0.015 0.000 0.857 163 K HN 0.197 nan 8.250 nan 0.000 0.535 164 I N 3.458 124.039 120.570 0.018 0.000 2.752 164 I HA -0.134 4.042 4.170 0.010 0.000 0.286 164 I C 1.315 177.442 176.117 0.018 0.000 1.180 164 I CA 0.949 62.261 61.300 0.021 0.000 1.404 164 I CB 0.084 38.084 38.000 -0.001 0.000 1.389 164 I HN 0.209 nan 8.210 nan 0.000 0.549 165 K N 5.937 126.356 120.400 0.031 0.000 2.402 165 K HA 0.351 4.677 4.320 0.010 0.000 0.204 165 K C 0.171 176.805 176.600 0.057 0.000 1.056 165 K CA -0.216 56.094 56.287 0.037 0.000 1.069 165 K CB 0.906 33.424 32.500 0.031 0.000 0.888 165 K HN 0.550 nan 8.250 nan 0.000 0.546 166 M N 1.202 120.846 119.600 0.073 0.000 2.284 166 M HA 0.381 4.867 4.480 0.010 0.000 0.281 166 M C -2.186 174.211 176.300 0.161 0.000 1.083 166 M CA -0.888 54.472 55.300 0.100 0.000 0.965 166 M CB 1.932 34.577 32.600 0.075 0.000 1.717 166 M HN 0.041 nan 8.290 nan 0.000 0.479 167 F N 6.943 126.866 119.950 -0.045 0.000 2.496 167 F HA 0.649 5.180 4.527 0.007 0.000 0.341 167 F C -1.883 173.839 175.800 -0.130 0.000 1.134 167 F CA -1.372 56.565 58.000 -0.105 0.000 0.968 167 F CB 0.970 39.885 39.000 -0.143 0.000 1.205 167 F HN 0.486 nan 8.300 nan 0.000 0.436 168 I N 7.075 127.539 120.570 -0.177 0.000 2.362 168 I HA 0.295 4.471 4.170 0.010 0.000 0.289 168 I C -1.119 174.649 176.117 -0.582 0.000 0.994 168 I CA -0.760 60.284 61.300 -0.427 0.000 1.158 168 I CB 1.554 39.263 38.000 -0.485 0.000 1.315 168 I HN 0.331 nan 8.210 nan 0.000 0.451 169 L N 6.233 127.093 121.223 -0.606 0.000 2.301 169 L HA 0.360 4.706 4.340 0.010 0.000 0.278 169 L C -0.254 176.412 176.870 -0.341 0.000 1.022 169 L CA -0.205 54.339 54.840 -0.492 0.000 0.854 169 L CB 0.726 42.494 42.059 -0.484 0.000 1.226 169 L HN 0.421 nan 8.230 nan 0.000 0.429 170 D N 3.574 123.788 120.400 -0.311 0.000 2.277 170 D HA 0.170 4.816 4.640 0.010 0.000 0.249 170 D C 0.150 176.411 176.300 -0.066 0.000 1.134 170 D CA 0.092 53.979 54.000 -0.189 0.000 0.863 170 D CB 0.695 41.414 40.800 -0.136 0.000 1.143 170 D HN 0.536 nan 8.370 nan 0.000 0.458 171 E N 1.671 121.859 120.200 -0.021 0.000 2.287 171 E HA -0.263 4.093 4.350 0.010 0.000 0.229 171 E C 0.715 177.325 176.600 0.016 0.000 1.194 171 E CA 0.362 56.770 56.400 0.014 0.000 0.704 171 E CB -1.092 28.630 29.700 0.037 0.000 1.216 171 E HN 0.549 nan 8.360 nan 0.000 0.381 172 A N 1.248 124.068 122.820 -0.000 0.000 1.948 172 A HA -0.316 4.010 4.320 0.010 0.000 0.220 172 A C 1.838 179.457 177.584 0.060 0.000 1.177 172 A CA 2.252 54.303 52.037 0.023 0.000 0.636 172 A CB -0.308 18.701 19.000 0.015 0.000 0.815 172 A HN 0.598 nan 8.150 nan 0.000 0.449 173 D N -0.111 120.319 120.400 0.050 0.000 2.104 173 D HA -0.193 4.453 4.640 0.010 0.000 0.194 173 D C 1.473 177.811 176.300 0.063 0.000 0.994 173 D CA 1.499 55.532 54.000 0.055 0.000 0.830 173 D CB -0.697 40.127 40.800 0.041 0.000 0.959 173 D HN 0.441 nan 8.370 nan 0.000 0.452 174 E N -0.058 120.181 120.200 0.065 0.000 2.150 174 E HA -0.052 4.304 4.350 0.010 0.000 0.193 174 E C 2.317 178.992 176.600 0.124 0.000 0.985 174 E CA 0.521 56.968 56.400 0.078 0.000 0.814 174 E CB -0.281 29.463 29.700 0.074 0.000 0.752 174 E HN 0.470 nan 8.360 nan 0.000 0.466 175 M N 0.094 119.786 119.600 0.152 0.000 2.132 175 M HA -0.090 4.396 4.480 0.010 0.000 0.263 175 M C 2.348 178.802 176.300 0.258 0.000 1.065 175 M CA 1.110 56.576 55.300 0.276 0.000 1.122 175 M CB -0.207 32.505 32.600 0.186 0.000 1.365 175 M HN 0.063 nan 8.290 nan 0.000 0.411 176 L N -0.368 120.953 121.223 0.162 0.000 2.141 176 L HA -0.144 4.202 4.340 0.010 0.000 0.209 176 L C 2.548 179.453 176.870 0.058 0.000 1.094 176 L CA 1.371 56.286 54.840 0.125 0.000 0.763 176 L CB -0.692 41.437 42.059 0.115 0.000 0.908 176 L HN 0.402 nan 8.230 nan 0.000 0.437 177 S N -2.242 113.487 115.700 0.048 0.000 2.562 177 S HA 0.006 4.482 4.470 0.010 0.000 0.221 177 S C 1.283 175.864 174.600 -0.031 0.000 0.975 177 S CA 0.176 58.382 58.200 0.009 0.000 0.918 177 S CB 0.040 63.251 63.200 0.019 0.000 0.772 177 S HN 0.263 nan 8.310 nan 0.000 0.531 178 S N 1.254 116.923 115.700 -0.052 0.000 2.537 178 S HA 0.565 5.041 4.470 0.010 0.000 0.246 178 S C 0.936 175.238 174.600 -0.496 0.000 1.036 178 S CA -0.215 57.867 58.200 -0.198 0.000 1.041 178 S CB 0.073 63.200 63.200 -0.122 0.000 0.799 178 S HN 1.021 nan 8.310 nan 0.000 0.456 179 G N 1.239 109.861 108.800 -0.297 0.000 2.272 179 G HA2 -0.279 3.687 3.960 0.010 0.000 0.280 179 G HA3 -0.279 3.687 3.960 0.010 0.000 0.280 179 G C 0.047 174.751 174.900 -0.326 0.000 1.067 179 G CA -0.142 44.783 45.100 -0.291 0.000 0.902 179 G HN 0.623 nan 8.290 nan 0.000 0.500 180 F N -0.821 119.139 119.950 0.016 0.000 2.683 180 F HA 0.297 4.826 4.527 0.003 0.000 0.306 180 F C 2.102 177.923 175.800 0.034 0.000 1.102 180 F CA 0.043 58.055 58.000 0.020 0.000 1.244 180 F CB 0.486 39.507 39.000 0.034 0.000 1.029 180 F HN 0.244 nan 8.300 nan 0.000 0.545 181 K N 0.859 121.356 120.400 0.163 0.000 2.020 181 K HA -0.207 4.119 4.320 0.010 0.000 0.212 181 K C 1.779 178.434 176.600 0.092 0.000 1.050 181 K CA 1.845 58.204 56.287 0.121 0.000 0.929 181 K CB 0.120 32.598 32.500 -0.037 0.000 0.714 181 K HN 0.125 nan 8.250 nan 0.000 0.443 182 E N 0.566 120.756 120.200 -0.016 0.000 2.072 182 E HA -0.172 4.184 4.350 0.010 0.000 0.190 182 E C 2.151 178.679 176.600 -0.120 0.000 0.982 182 E CA 1.180 57.539 56.400 -0.068 0.000 0.803 182 E CB -0.179 29.460 29.700 -0.101 0.000 0.755 182 E HN 0.373 nan 8.360 nan 0.000 0.453 183 Q N 0.542 120.260 119.800 -0.136 0.000 2.096 183 Q HA -0.073 4.273 4.340 0.010 0.000 0.204 183 Q C 2.258 178.161 176.000 -0.163 0.000 0.982 183 Q CA 1.067 56.678 55.803 -0.320 0.000 0.850 183 Q CB -0.251 28.461 28.738 -0.043 0.000 0.901 183 Q HN 0.304 nan 8.270 nan 0.000 0.422 184 I N -1.133 119.473 120.570 0.060 0.000 2.233 184 I HA -0.247 3.929 4.170 0.010 0.000 0.243 184 I C 1.531 177.744 176.117 0.161 0.000 1.093 184 I CA 0.840 62.202 61.300 0.103 0.000 1.380 184 I CB -0.171 37.959 38.000 0.216 0.000 1.067 184 I HN 0.173 nan 8.210 nan 0.000 0.413 185 Y N 1.454 121.817 120.300 0.105 0.000 2.081 185 Y HA -0.333 4.222 4.550 0.008 0.000 0.280 185 Y C 2.810 178.733 175.900 0.037 0.000 1.163 185 Y CA 1.397 59.590 58.100 0.155 0.000 1.135 185 Y CB -0.797 37.793 38.460 0.218 0.000 0.970 185 Y HN 0.207 nan 8.280 nan 0.000 0.498 186 Q N 0.027 119.876 119.800 0.082 0.000 2.029 186 Q HA -0.239 4.107 4.340 0.010 0.000 0.209 186 Q C 2.487 178.483 176.000 -0.006 0.000 0.999 186 Q CA 2.174 57.969 55.803 -0.014 0.000 0.857 186 Q CB -1.024 27.510 28.738 -0.339 0.000 0.926 186 Q HN 0.548 nan 8.270 nan 0.000 0.415 187 I N 0.051 120.566 120.570 -0.092 0.000 2.151 187 I HA -0.299 3.877 4.170 0.010 0.000 0.243 187 I C 2.286 178.194 176.117 -0.348 0.000 1.080 187 I CA 1.329 62.498 61.300 -0.219 0.000 1.339 187 I CB -0.433 37.369 38.000 -0.330 0.000 1.039 187 I HN 0.070 nan 8.210 nan 0.000 0.409 188 F N 0.817 120.576 119.950 -0.319 0.000 2.154 188 F HA -0.299 4.236 4.527 0.013 0.000 0.301 188 F C 2.799 178.452 175.800 -0.245 0.000 1.087 188 F CA 1.929 59.684 58.000 -0.409 0.000 1.274 188 F CB -0.524 37.834 39.000 -1.069 0.000 1.009 188 F HN 0.226 nan 8.300 nan 0.000 0.485 189 T N -2.700 111.872 114.554 0.030 0.000 3.065 189 T HA 0.077 4.433 4.350 0.010 0.000 0.252 189 T C 1.400 176.110 174.700 0.017 0.000 1.099 189 T CA 0.389 62.529 62.100 0.066 0.000 1.063 189 T CB -0.377 68.558 68.868 0.112 0.000 0.948 189 T HN 0.258 nan 8.240 nan 0.000 0.506 190 L N 0.307 121.508 121.223 -0.037 0.000 2.607 190 L HA 0.460 4.806 4.340 0.010 0.000 0.228 190 L C 0.456 177.254 176.870 -0.120 0.000 1.123 190 L CA -0.039 54.758 54.840 -0.071 0.000 0.890 190 L CB -0.049 41.961 42.059 -0.081 0.000 1.103 190 L HN 0.220 nan 8.230 nan 0.000 0.468 191 L N -0.360 120.786 121.223 -0.129 0.000 2.352 191 L HA 0.445 4.791 4.340 0.010 0.000 0.269 191 L C -2.151 174.686 176.870 -0.054 0.000 1.034 191 L CA -2.227 52.534 54.840 -0.132 0.000 0.806 191 L CB 0.563 42.496 42.059 -0.210 0.000 1.244 191 L HN -0.275 nan 8.230 nan 0.000 0.447 192 P HA -0.011 nan 4.420 nan 0.000 0.261 192 P C -1.931 175.379 177.300 0.016 0.000 1.183 192 P CA -0.729 62.365 63.100 -0.010 0.000 0.761 192 P CB -0.018 31.678 31.700 -0.007 0.000 0.785 193 P HA -0.158 nan 4.420 nan 0.000 0.227 193 P C 0.599 177.929 177.300 0.050 0.000 1.145 193 P CA 1.467 64.595 63.100 0.046 0.000 0.769 193 P CB -0.327 31.395 31.700 0.036 0.000 0.769 194 T N -5.939 108.638 114.554 0.039 0.000 3.092 194 T HA 0.103 4.459 4.350 0.010 0.000 0.258 194 T C 0.667 175.396 174.700 0.049 0.000 1.031 194 T CA -0.263 61.860 62.100 0.038 0.000 0.925 194 T CB -1.010 67.871 68.868 0.022 0.000 1.036 194 T HN -0.105 nan 8.240 nan 0.000 0.544 195 T N 3.647 118.238 114.554 0.061 0.000 2.891 195 T HA -0.011 4.345 4.350 0.010 0.000 0.296 195 T C 0.115 174.881 174.700 0.110 0.000 1.025 195 T CA 0.258 62.406 62.100 0.081 0.000 1.149 195 T CB 0.461 69.380 68.868 0.084 0.000 1.007 195 T HN 0.553 nan 8.240 nan 0.000 0.528 196 Q N 2.959 122.816 119.800 0.096 0.000 2.314 196 Q HA 0.363 4.709 4.340 0.010 0.000 0.258 196 Q C -1.198 174.875 176.000 0.122 0.000 0.954 196 Q CA -0.553 55.304 55.803 0.090 0.000 0.890 196 Q CB 0.650 29.423 28.738 0.059 0.000 1.210 196 Q HN 0.453 nan 8.270 nan 0.000 0.410 197 V N 4.671 124.653 119.914 0.114 0.000 2.417 197 V HA 0.375 4.501 4.120 0.010 0.000 0.291 197 V C -0.476 175.626 176.094 0.014 0.000 1.024 197 V CA -0.766 61.593 62.300 0.100 0.000 0.861 197 V CB 1.663 33.600 31.823 0.191 0.000 0.985 197 V HN 0.622 nan 8.190 nan 0.000 0.436 198 V N 6.483 126.357 119.914 -0.067 0.000 2.378 198 V HA 0.515 4.641 4.120 0.010 0.000 0.288 198 V C -0.407 175.586 176.094 -0.168 0.000 1.016 198 V CA -0.447 61.797 62.300 -0.093 0.000 0.840 198 V CB 1.678 33.448 31.823 -0.088 0.000 0.994 198 V HN 0.738 nan 8.190 nan 0.000 0.431 199 L N 6.597 127.755 121.223 -0.109 0.000 2.356 199 L HA 0.737 5.083 4.340 0.010 0.000 0.277 199 L C -1.499 175.325 176.870 -0.076 0.000 0.996 199 L CA -0.483 54.286 54.840 -0.117 0.000 0.822 199 L CB 1.575 43.598 42.059 -0.060 0.000 1.256 199 L HN 0.534 nan 8.230 nan 0.000 0.413 200 L N 4.582 125.753 121.223 -0.086 0.000 2.341 200 L HA 0.696 5.042 4.340 0.010 0.000 0.278 200 L C -0.217 176.646 176.870 -0.012 0.000 1.005 200 L CA -0.103 54.720 54.840 -0.028 0.000 0.818 200 L CB 1.864 43.928 42.059 0.008 0.000 1.259 200 L HN 0.530 nan 8.230 nan 0.000 0.418 201 S N 0.417 116.121 115.700 0.007 0.000 2.546 201 S HA 0.701 5.177 4.470 0.010 0.000 0.272 201 S C 0.613 175.226 174.600 0.022 0.000 1.140 201 S CA 0.101 58.311 58.200 0.016 0.000 0.920 201 S CB 1.766 64.976 63.200 0.016 0.000 1.083 201 S HN 0.720 nan 8.310 nan 0.000 0.476 202 A N 2.621 125.457 122.820 0.027 0.000 1.898 202 A HA 0.171 4.497 4.320 0.010 0.000 0.216 202 A C 1.221 178.819 177.584 0.023 0.000 1.181 202 A CA 1.784 53.836 52.037 0.026 0.000 0.620 202 A CB -0.853 18.164 19.000 0.027 0.000 0.819 202 A HN 1.019 nan 8.150 nan 0.000 0.442 203 T N -3.764 110.804 114.554 0.023 0.000 2.918 203 T HA 0.635 4.991 4.350 0.010 0.000 0.286 203 T C -0.250 174.463 174.700 0.022 0.000 1.026 203 T CA -0.701 61.413 62.100 0.022 0.000 1.031 203 T CB 1.332 70.214 68.868 0.022 0.000 1.046 203 T HN -0.019 nan 8.240 nan 0.000 0.479 204 M N 2.820 122.432 119.600 0.020 0.000 2.854 204 M HA 0.330 4.816 4.480 0.010 0.000 0.203 204 M C -2.627 173.685 176.300 0.020 0.000 1.069 204 M CA -2.315 52.997 55.300 0.020 0.000 0.803 204 M CB 0.122 32.731 32.600 0.016 0.000 1.380 204 M HN 0.536 nan 8.290 nan 0.000 0.494 205 P HA 0.253 nan 4.420 nan 0.000 0.276 205 P C 0.824 178.139 177.300 0.025 0.000 1.252 205 P CA -0.228 62.886 63.100 0.023 0.000 0.802 205 P CB 0.837 32.552 31.700 0.024 0.000 1.035 206 N N 0.851 119.564 118.700 0.021 0.000 2.069 206 N HA -0.255 4.491 4.740 0.010 0.000 0.196 206 N C 1.294 176.824 175.510 0.033 0.000 1.024 206 N CA 1.963 55.026 53.050 0.021 0.000 0.869 206 N CB -0.877 37.619 38.487 0.015 0.000 1.035 206 N HN 0.410 nan 8.380 nan 0.000 0.434 207 D N -0.743 119.682 120.400 0.041 0.000 2.133 207 D HA -0.101 4.545 4.640 0.010 0.000 0.195 207 D C 1.881 178.236 176.300 0.092 0.000 0.997 207 D CA 0.844 54.883 54.000 0.064 0.000 0.840 207 D CB -0.106 40.728 40.800 0.057 0.000 0.947 207 D HN 0.155 nan 8.370 nan 0.000 0.452 208 V N 0.205 120.162 119.914 0.072 0.000 2.535 208 V HA -0.093 4.033 4.120 0.010 0.000 0.246 208 V C 2.523 178.651 176.094 0.057 0.000 1.045 208 V CA 0.671 63.017 62.300 0.076 0.000 1.058 208 V CB -0.209 31.647 31.823 0.055 0.000 0.689 208 V HN 0.263 nan 8.190 nan 0.000 0.461 209 L N -0.294 120.951 121.223 0.036 0.000 2.191 209 L HA -0.183 4.163 4.340 0.010 0.000 0.212 209 L C 2.462 179.335 176.870 0.004 0.000 1.103 209 L CA 1.461 56.310 54.840 0.015 0.000 0.769 209 L CB -0.576 41.488 42.059 0.008 0.000 0.908 209 L HN 0.412 nan 8.230 nan 0.000 0.438 210 E N -0.122 120.095 120.200 0.028 0.000 2.051 210 E HA -0.198 4.158 4.350 0.010 0.000 0.192 210 E C 2.280 178.871 176.600 -0.014 0.000 0.991 210 E CA 1.324 57.738 56.400 0.023 0.000 0.799 210 E CB -0.033 29.720 29.700 0.088 0.000 0.748 210 E HN 0.223 nan 8.360 nan 0.000 0.449 211 V N 0.849 120.804 119.914 0.068 0.000 2.469 211 V HA -0.274 3.852 4.120 0.010 0.000 0.251 211 V C 2.228 178.283 176.094 -0.065 0.000 1.064 211 V CA 2.060 64.391 62.300 0.052 0.000 1.066 211 V CB -0.582 31.354 31.823 0.189 0.000 0.667 211 V HN 0.356 nan 8.190 nan 0.000 0.461 212 T N -0.449 114.081 114.554 -0.040 0.000 2.732 212 T HA -0.152 4.204 4.350 0.010 0.000 0.261 212 T C 1.986 176.627 174.700 -0.099 0.000 1.040 212 T CA 2.061 64.132 62.100 -0.049 0.000 1.145 212 T CB -0.331 68.526 68.868 -0.018 0.000 0.866 212 T HN 0.572 nan 8.240 nan 0.000 0.427 213 T N 1.638 116.125 114.554 -0.111 0.000 2.788 213 T HA -0.060 4.296 4.350 0.010 0.000 0.268 213 T C 1.943 176.517 174.700 -0.210 0.000 1.044 213 T CA 1.174 63.200 62.100 -0.124 0.000 1.139 213 T CB -0.058 68.750 68.868 -0.101 0.000 0.867 213 T HN 0.358 nan 8.240 nan 0.000 0.454 214 K N 0.152 120.338 120.400 -0.357 0.000 2.067 214 K HA 0.093 4.419 4.320 0.010 0.000 0.203 214 K C 1.275 177.448 176.600 -0.713 0.000 1.048 214 K CA 0.958 56.870 56.287 -0.625 0.000 0.954 214 K CB -0.048 31.853 32.500 -0.999 0.000 0.737 214 K HN 0.361 nan 8.250 nan 0.000 0.444 215 F N 0.303 120.002 119.950 -0.418 0.000 2.695 215 F HA 0.313 4.847 4.527 0.012 0.000 0.303 215 F C 0.555 176.179 175.800 -0.294 0.000 1.091 215 F CA -0.582 57.087 58.000 -0.552 0.000 1.300 215 F CB 0.567 38.736 39.000 -1.385 0.000 1.071 215 F HN -0.130 nan 8.300 nan 0.000 0.578 216 M N 0.396 119.961 119.600 -0.058 0.000 2.598 216 M HA 0.383 4.869 4.480 0.010 0.000 0.317 216 M C -0.289 176.004 176.300 -0.012 0.000 1.179 216 M CA -0.679 54.619 55.300 -0.004 0.000 0.936 216 M CB 2.710 35.310 32.600 0.000 0.000 1.713 216 M HN -0.148 nan 8.290 nan 0.000 0.460 217 R N 2.292 122.799 120.500 0.012 0.000 2.275 217 R HA 0.222 4.568 4.340 0.010 0.000 0.326 217 R C -0.415 175.897 176.300 0.020 0.000 0.973 217 R CA -0.196 55.909 56.100 0.008 0.000 0.854 217 R CB 0.387 30.695 30.300 0.013 0.000 1.156 217 R HN 0.843 nan 8.270 nan 0.000 0.487 218 N N 3.161 121.870 118.700 0.016 0.000 2.705 218 N HA -0.114 4.632 4.740 0.010 0.000 0.255 218 N C -2.528 173.011 175.510 0.049 0.000 1.008 218 N CA 0.391 53.460 53.050 0.032 0.000 0.742 218 N CB -0.341 38.172 38.487 0.043 0.000 0.906 218 N HN 0.539 nan 8.380 nan 0.000 0.541 219 P HA 0.073 nan 4.420 nan 0.000 0.271 219 P C -0.112 177.198 177.300 0.017 0.000 1.216 219 P CA -0.381 62.736 63.100 0.027 0.000 0.776 219 P CB 0.641 32.346 31.700 0.008 0.000 0.881 220 V N 4.878 124.781 119.914 -0.018 0.000 2.475 220 V HA -0.049 4.077 4.120 0.010 0.000 0.292 220 V C 1.103 177.160 176.094 -0.061 0.000 1.003 220 V CA 0.594 62.838 62.300 -0.093 0.000 1.120 220 V CB -0.910 30.701 31.823 -0.354 0.000 0.937 220 V HN 0.437 nan 8.190 nan 0.000 0.476 221 R N 6.003 126.496 120.500 -0.012 0.000 2.229 221 R HA 0.624 4.970 4.340 0.010 0.000 0.332 221 R C -0.796 175.507 176.300 0.006 0.000 0.989 221 R CA -0.352 55.745 56.100 -0.004 0.000 0.842 221 R CB 1.257 31.563 30.300 0.010 0.000 1.119 221 R HN 0.600 nan 8.270 nan 0.000 0.456 222 I N 4.371 124.937 120.570 -0.007 0.000 2.406 222 I HA 0.272 4.448 4.170 0.010 0.000 0.290 222 I C -0.939 175.182 176.117 0.006 0.000 0.999 222 I CA -1.114 60.188 61.300 0.003 0.000 1.124 222 I CB 1.826 39.818 38.000 -0.014 0.000 1.289 222 I HN 0.325 nan 8.210 nan 0.000 0.441 223 L N 9.015 130.245 121.223 0.012 0.000 2.319 223 L HA 0.542 4.888 4.340 0.010 0.000 0.281 223 L C -0.575 176.302 176.870 0.011 0.000 1.005 223 L CA -0.550 54.297 54.840 0.011 0.000 0.828 223 L CB 1.603 43.670 42.059 0.013 0.000 1.227 223 L HN 0.394 nan 8.230 nan 0.000 0.415 224 V N 3.046 122.966 119.914 0.010 0.000 2.328 224 V HA 0.570 4.696 4.120 0.010 0.000 0.278 224 V C -0.224 175.878 176.094 0.012 0.000 1.021 224 V CA -0.681 61.624 62.300 0.009 0.000 0.838 224 V CB 0.667 32.492 31.823 0.004 0.000 0.999 224 V HN 0.802 nan 8.190 nan 0.000 0.447 225 K N 4.346 124.755 120.400 0.014 0.000 2.201 225 K HA 0.445 4.771 4.320 0.010 0.000 0.278 225 K C -0.051 176.560 176.600 0.018 0.000 1.027 225 K CA -0.803 55.494 56.287 0.017 0.000 0.909 225 K CB 1.416 33.927 32.500 0.017 0.000 1.062 225 K HN 0.879 nan 8.250 nan 0.000 0.465 226 K N 1.709 122.122 120.400 0.021 0.000 2.550 226 K HA -0.089 4.237 4.320 0.010 0.000 0.280 226 K C -0.665 175.951 176.600 0.026 0.000 0.987 226 K CA -0.057 56.244 56.287 0.023 0.000 1.048 226 K CB 0.312 32.828 32.500 0.027 0.000 0.879 226 K HN 0.546 nan 8.250 nan 0.000 0.491 227 D N 2.290 122.705 120.400 0.025 0.000 2.351 227 D HA -0.017 4.629 4.640 0.010 0.000 0.251 227 D C -0.556 175.763 176.300 0.031 0.000 1.137 227 D CA -0.160 53.855 54.000 0.025 0.000 0.879 227 D CB 0.839 41.652 40.800 0.022 0.000 1.181 227 D HN 0.567 nan 8.370 nan 0.000 0.448 228 E N 3.022 123.241 120.200 0.032 0.000 2.413 228 E HA 0.091 4.447 4.350 0.010 0.000 0.263 228 E C -0.220 176.399 176.600 0.032 0.000 1.015 228 E CA -0.431 55.992 56.400 0.038 0.000 0.916 228 E CB 0.559 30.280 29.700 0.035 0.000 0.947 228 E HN 0.467 nan 8.360 nan 0.000 0.440 229 L N 3.302 124.547 121.223 0.036 0.000 2.417 229 L HA 0.273 4.619 4.340 0.010 0.000 0.268 229 L C 0.721 177.591 176.870 -0.001 0.000 1.158 229 L CA -0.299 54.548 54.840 0.013 0.000 0.819 229 L CB 0.840 42.903 42.059 0.007 0.000 1.112 229 L HN 0.661 nan 8.230 nan 0.000 0.458 230 T N -1.560 112.980 114.554 -0.024 0.000 2.887 230 T HA 0.477 4.833 4.350 0.010 0.000 0.292 230 T C 0.286 174.941 174.700 -0.076 0.000 1.087 230 T CA -0.897 61.185 62.100 -0.029 0.000 1.009 230 T CB 1.794 70.653 68.868 -0.014 0.000 1.203 230 T HN 0.262 nan 8.240 nan 0.000 0.518 231 L N 0.158 121.334 121.223 -0.078 0.000 2.638 231 L HA 0.337 4.683 4.340 0.010 0.000 0.232 231 L C 2.282 179.108 176.870 -0.074 0.000 1.099 231 L CA 0.651 55.421 54.840 -0.117 0.000 0.883 231 L CB -1.273 40.700 42.059 -0.142 0.000 1.136 231 L HN 0.828 nan 8.230 nan 0.000 0.492 232 E N 0.774 120.948 120.200 -0.043 0.000 2.049 232 E HA -0.222 4.134 4.350 0.010 0.000 0.198 232 E C 2.155 178.733 176.600 -0.037 0.000 1.007 232 E CA 1.480 57.861 56.400 -0.031 0.000 0.809 232 E CB -0.247 29.444 29.700 -0.016 0.000 0.749 232 E HN 0.506 nan 8.360 nan 0.000 0.450 233 G N 1.872 110.651 108.800 -0.035 0.000 2.599 233 G HA2 -0.265 3.701 3.960 0.010 0.000 0.219 233 G HA3 -0.265 3.701 3.960 0.010 0.000 0.219 233 G C 0.878 175.754 174.900 -0.041 0.000 1.193 233 G CA 1.532 46.613 45.100 -0.032 0.000 0.778 233 G HN 0.303 nan 8.290 nan 0.000 0.589 234 I N -2.477 118.055 120.570 -0.063 0.000 2.440 234 I HA 0.582 4.758 4.170 0.010 0.000 0.294 234 I C -0.064 175.988 176.117 -0.109 0.000 0.995 234 I CA -1.613 59.642 61.300 -0.074 0.000 1.306 234 I CB 1.697 39.647 38.000 -0.084 0.000 1.407 234 I HN -0.137 nan 8.210 nan 0.000 0.501 235 K N 4.964 125.285 120.400 -0.132 0.000 2.285 235 K HA 0.294 4.620 4.320 0.010 0.000 0.286 235 K C -0.745 175.604 176.600 -0.419 0.000 1.072 235 K CA -0.439 55.682 56.287 -0.277 0.000 0.913 235 K CB 0.602 32.958 32.500 -0.241 0.000 1.067 235 K HN 0.812 nan 8.250 nan 0.000 0.479 236 Q N 3.736 123.266 119.800 -0.449 0.000 2.256 236 Q HA 0.434 4.780 4.340 0.010 0.000 0.257 236 Q C -0.843 174.866 176.000 -0.485 0.000 0.936 236 Q CA -0.653 54.965 55.803 -0.308 0.000 0.903 236 Q CB 1.358 30.071 28.738 -0.041 0.000 1.263 236 Q HN 0.336 nan 8.270 nan 0.000 0.440 237 F N 0.577 120.609 119.950 0.137 0.000 2.664 237 F HA 0.616 5.148 4.527 0.010 0.000 0.329 237 F C -0.676 175.257 175.800 0.222 0.000 1.090 237 F CA -1.202 56.876 58.000 0.130 0.000 0.978 237 F CB 1.719 40.742 39.000 0.039 0.000 1.378 237 F HN 0.644 nan 8.300 nan 0.000 0.495 238 Y N -1.574 118.906 120.300 0.299 0.000 2.609 238 Y HA 0.878 5.433 4.550 0.010 0.000 0.342 238 Y C -1.928 174.058 175.900 0.143 0.000 1.058 238 Y CA -1.596 56.624 58.100 0.200 0.000 1.055 238 Y CB 1.445 39.980 38.460 0.126 0.000 1.292 238 Y HN 0.287 nan 8.280 nan 0.000 0.476 239 V N 2.502 122.520 119.914 0.173 0.000 2.524 239 V HA 0.254 4.380 4.120 0.010 0.000 0.297 239 V C -0.906 175.208 176.094 0.033 0.000 1.035 239 V CA -0.902 61.375 62.300 -0.038 0.000 0.867 239 V CB 1.442 33.178 31.823 -0.145 0.000 1.004 239 V HN 0.799 nan 8.190 nan 0.000 0.426 240 N N 3.769 122.504 118.700 0.058 0.000 2.402 240 N HA 0.083 4.829 4.740 0.010 0.000 0.259 240 N C 0.855 176.326 175.510 -0.066 0.000 1.167 240 N CA -0.006 53.080 53.050 0.058 0.000 0.949 240 N CB 1.491 40.040 38.487 0.102 0.000 1.212 240 N HN 0.619 nan 8.380 nan 0.000 0.493 241 V N 0.487 120.340 119.914 -0.102 0.000 3.573 241 V HA 0.111 4.237 4.120 0.010 0.000 0.270 241 V C 0.938 177.025 176.094 -0.011 0.000 1.221 241 V CA 0.770 62.994 62.300 -0.126 0.000 1.163 241 V CB -1.220 30.487 31.823 -0.194 0.000 0.847 241 V HN 0.754 nan 8.190 nan 0.000 0.468 242 E N -0.645 119.558 120.200 0.006 0.000 4.474 242 E HA -0.262 4.093 4.350 0.010 0.000 0.187 242 E C 0.414 177.081 176.600 0.111 0.000 1.300 242 E CA 2.192 58.619 56.400 0.045 0.000 2.301 242 E CB -0.900 28.805 29.700 0.007 0.000 1.864 242 E HN 0.732 nan 8.360 nan 0.000 0.361 243 E N -0.366 119.981 120.200 0.245 0.000 2.281 243 E HA 0.242 4.598 4.350 0.010 0.000 0.262 243 E C 0.542 177.211 176.600 0.114 0.000 0.933 243 E CA -0.167 56.353 56.400 0.200 0.000 0.809 243 E CB 1.575 31.414 29.700 0.232 0.000 1.242 243 E HN 0.177 nan 8.360 nan 0.000 0.418 244 E N 1.442 121.654 120.200 0.019 0.000 2.072 244 E HA -0.177 4.179 4.350 0.010 0.000 0.190 244 E C 1.411 177.992 176.600 -0.030 0.000 0.982 244 E CA 1.824 58.227 56.400 0.004 0.000 0.803 244 E CB 0.012 29.718 29.700 0.011 0.000 0.755 244 E HN 0.610 nan 8.360 nan 0.000 0.453 245 E N -0.965 119.141 120.200 -0.156 0.000 2.396 245 E HA -0.232 4.124 4.350 0.010 0.000 0.200 245 E C 1.179 177.634 176.600 -0.241 0.000 1.023 245 E CA 1.110 57.366 56.400 -0.239 0.000 0.857 245 E CB -0.449 29.015 29.700 -0.393 0.000 0.775 245 E HN 0.523 nan 8.360 nan 0.000 0.525 246 Y N 0.670 120.989 120.300 0.032 0.000 2.478 246 Y HA 0.203 4.759 4.550 0.010 0.000 0.261 246 Y C 2.059 177.952 175.900 -0.011 0.000 1.127 246 Y CA -0.166 57.940 58.100 0.009 0.000 1.288 246 Y CB 0.359 38.797 38.460 -0.038 0.000 1.084 246 Y HN -0.105 nan 8.280 nan 0.000 0.530 247 K N -0.014 120.447 120.400 0.101 0.000 2.044 247 K HA -0.275 4.051 4.320 0.010 0.000 0.210 247 K C 1.752 178.512 176.600 0.266 0.000 1.049 247 K CA 2.078 58.370 56.287 0.008 0.000 0.927 247 K CB -0.435 31.930 32.500 -0.224 0.000 0.713 247 K HN 0.267 nan 8.250 nan 0.000 0.443 248 Y N 1.933 122.411 120.300 0.297 0.000 2.097 248 Y HA -0.308 4.248 4.550 0.010 0.000 0.282 248 Y C 2.355 178.417 175.900 0.269 0.000 1.152 248 Y CA 2.199 60.519 58.100 0.366 0.000 1.136 248 Y CB -0.444 38.178 38.460 0.270 0.000 0.975 248 Y HN 0.183 nan 8.280 nan 0.000 0.498 249 E N -0.685 119.612 120.200 0.162 0.000 2.171 249 E HA -0.229 4.127 4.350 0.010 0.000 0.197 249 E C 2.015 178.618 176.600 0.006 0.000 0.997 249 E CA 1.991 58.429 56.400 0.062 0.000 0.810 249 E CB -0.673 29.118 29.700 0.151 0.000 0.738 249 E HN 0.529 nan 8.360 nan 0.000 0.467 250 C N -0.145 119.152 119.300 -0.006 0.000 2.450 250 C HA 0.050 4.516 4.460 0.010 0.000 0.279 250 C C 2.460 177.491 174.990 0.069 0.000 1.335 250 C CA 0.301 59.270 59.018 -0.082 0.000 1.749 250 C CB -1.003 26.509 27.740 -0.381 0.000 1.963 250 C HN 0.537 nan 8.230 nan 0.000 0.501 251 L N 1.922 123.270 121.223 0.209 0.000 2.044 251 L HA -0.086 4.260 4.340 0.010 0.000 0.205 251 L C 2.752 179.747 176.870 0.208 0.000 1.075 251 L CA 2.645 57.675 54.840 0.316 0.000 0.747 251 L CB -1.105 41.173 42.059 0.365 0.000 0.903 251 L HN 0.428 nan 8.230 nan 0.000 0.435 252 T N -3.262 111.298 114.554 0.010 0.000 2.759 252 T HA -0.169 4.187 4.350 0.010 0.000 0.269 252 T C 1.518 176.314 174.700 0.161 0.000 1.042 252 T CA 1.420 63.583 62.100 0.105 0.000 1.140 252 T CB -0.646 68.191 68.868 -0.052 0.000 0.864 252 T HN 0.311 nan 8.240 nan 0.000 0.455 253 D N 0.853 121.305 120.400 0.087 0.000 2.224 253 D HA 0.088 4.734 4.640 0.010 0.000 0.205 253 D C 1.941 178.282 176.300 0.069 0.000 0.965 253 D CA 0.207 54.245 54.000 0.064 0.000 0.852 253 D CB -0.439 40.370 40.800 0.015 0.000 0.947 253 D HN 0.227 nan 8.370 nan 0.000 0.494 254 L N -0.130 121.142 121.223 0.081 0.000 2.042 254 L HA -0.185 4.161 4.340 0.010 0.000 0.210 254 L C 1.650 178.509 176.870 -0.018 0.000 1.076 254 L CA 1.565 56.414 54.840 0.015 0.000 0.749 254 L CB -0.578 41.495 42.059 0.023 0.000 0.893 254 L HN 0.046 nan 8.230 nan 0.000 0.432 255 Y N -0.800 119.565 120.300 0.108 0.000 2.632 255 Y HA -0.090 4.466 4.550 0.010 0.000 0.301 255 Y C 1.701 177.652 175.900 0.084 0.000 1.172 255 Y CA 0.607 58.787 58.100 0.135 0.000 1.328 255 Y CB -0.261 38.363 38.460 0.273 0.000 1.016 255 Y HN 0.284 nan 8.280 nan 0.000 0.529 256 D N -2.179 118.317 120.400 0.160 0.000 2.367 256 D HA 0.022 4.668 4.640 0.010 0.000 0.207 256 D C 1.663 177.992 176.300 0.047 0.000 1.034 256 D CA 0.608 54.662 54.000 0.090 0.000 0.861 256 D CB 0.368 41.205 40.800 0.061 0.000 0.943 256 D HN 0.133 nan 8.370 nan 0.000 0.515 257 S N -0.215 115.501 115.700 0.027 0.000 2.566 257 S HA 0.193 4.669 4.470 0.010 0.000 0.234 257 S C 0.745 175.333 174.600 -0.019 0.000 1.075 257 S CA -0.127 58.068 58.200 -0.008 0.000 0.926 257 S CB 0.866 64.048 63.200 -0.029 0.000 0.811 257 S HN 0.193 nan 8.310 nan 0.000 0.518 258 I N -0.729 119.822 120.570 -0.032 0.000 2.740 258 I HA 0.653 4.829 4.170 0.010 0.000 0.303 258 I C -0.258 175.850 176.117 -0.015 0.000 1.044 258 I CA -1.070 60.208 61.300 -0.038 0.000 1.064 258 I CB 1.813 39.774 38.000 -0.066 0.000 1.249 258 I HN -0.115 nan 8.210 nan 0.000 0.433 259 S N 3.166 118.868 115.700 0.004 0.000 2.430 259 S HA 0.706 5.182 4.470 0.010 0.000 0.289 259 S C -0.537 174.086 174.600 0.039 0.000 1.143 259 S CA -0.415 57.807 58.200 0.036 0.000 1.067 259 S CB 0.082 63.300 63.200 0.030 0.000 0.964 259 S HN 0.504 nan 8.310 nan 0.000 0.485 260 V N 5.459 125.425 119.914 0.085 0.000 2.513 260 V HA 0.381 4.507 4.120 0.010 0.000 0.299 260 V C 1.452 177.620 176.094 0.123 0.000 1.035 260 V CA -0.343 62.018 62.300 0.102 0.000 0.889 260 V CB 1.432 33.353 31.823 0.164 0.000 0.988 260 V HN 1.033 nan 8.190 nan 0.000 0.440 261 T N 1.723 116.328 114.554 0.086 0.000 2.739 261 T HA 0.158 4.514 4.350 0.010 0.000 0.249 261 T C 0.459 175.203 174.700 0.073 0.000 1.050 261 T CA 0.479 62.615 62.100 0.061 0.000 1.165 261 T CB 0.086 68.969 68.868 0.024 0.000 0.872 261 T HN 0.615 nan 8.240 nan 0.000 0.411 262 Q N -0.133 119.717 119.800 0.083 0.000 2.456 262 Q HA 0.733 5.079 4.340 0.010 0.000 0.284 262 Q C -1.706 174.421 176.000 0.212 0.000 1.061 262 Q CA -1.189 54.695 55.803 0.134 0.000 0.799 262 Q CB 2.607 31.329 28.738 -0.026 0.000 1.445 262 Q HN 0.638 nan 8.270 nan 0.000 0.411 263 A N 0.739 123.734 122.820 0.292 0.000 2.498 263 A HA 0.790 5.116 4.320 0.010 0.000 0.298 263 A C -1.235 176.427 177.584 0.131 0.000 1.075 263 A CA -0.540 51.618 52.037 0.201 0.000 0.714 263 A CB 1.678 20.783 19.000 0.176 0.000 1.299 263 A HN 0.343 nan 8.150 nan 0.000 0.407 264 V N 2.039 121.960 119.914 0.010 0.000 2.435 264 V HA 0.477 4.603 4.120 0.010 0.000 0.290 264 V C -0.375 175.580 176.094 -0.232 0.000 1.030 264 V CA -0.183 61.986 62.300 -0.217 0.000 0.881 264 V CB 1.204 32.866 31.823 -0.268 0.000 0.983 264 V HN 0.672 nan 8.190 nan 0.000 0.445 265 I N 4.445 124.806 120.570 -0.349 0.000 2.433 265 I HA 0.493 4.669 4.170 0.010 0.000 0.292 265 I C -1.021 174.868 176.117 -0.380 0.000 1.001 265 I CA -0.278 60.872 61.300 -0.249 0.000 1.119 265 I CB 1.749 39.639 38.000 -0.184 0.000 1.289 265 I HN 0.417 nan 8.210 nan 0.000 0.438 266 F N 4.469 124.405 119.950 -0.024 0.000 2.444 266 F HA 0.490 5.023 4.527 0.009 0.000 0.342 266 F C 0.131 175.957 175.800 0.044 0.000 1.121 266 F CA -0.393 57.609 58.000 0.004 0.000 0.997 266 F CB 1.418 40.431 39.000 0.021 0.000 1.130 266 F HN 0.395 nan 8.300 nan 0.000 0.454 267 C N 2.213 121.636 119.300 0.204 0.000 2.595 267 C HA 0.348 4.814 4.460 0.010 0.000 0.338 267 C C 1.322 176.411 174.990 0.164 0.000 1.219 267 C CA -0.805 58.319 59.018 0.176 0.000 1.811 267 C CB 1.798 29.590 27.740 0.087 0.000 2.313 267 C HN 0.801 nan 8.230 nan 0.000 0.499 268 N N 0.558 119.338 118.700 0.133 0.000 2.290 268 N HA -0.013 4.733 4.740 0.010 0.000 0.179 268 N C 0.767 176.323 175.510 0.077 0.000 1.016 268 N CA 0.991 54.103 53.050 0.102 0.000 0.871 268 N CB -0.147 38.389 38.487 0.083 0.000 0.987 268 N HN 0.911 nan 8.380 nan 0.000 0.431 269 T N -2.263 112.326 114.554 0.058 0.000 2.952 269 T HA 0.368 4.724 4.350 0.010 0.000 0.286 269 T C 1.096 175.794 174.700 -0.003 0.000 1.024 269 T CA -0.816 61.299 62.100 0.025 0.000 1.029 269 T CB 2.715 71.590 68.868 0.010 0.000 1.094 269 T HN -0.015 nan 8.240 nan 0.000 0.515 270 R N 0.183 120.654 120.500 -0.049 0.000 2.090 270 R HA 0.028 4.374 4.340 0.010 0.000 0.228 270 R C 2.486 178.659 176.300 -0.211 0.000 1.110 270 R CA 0.695 56.696 56.100 -0.164 0.000 0.973 270 R CB -0.210 29.930 30.300 -0.266 0.000 0.869 270 R HN 0.775 nan 8.270 nan 0.000 0.440 271 R N 0.965 121.381 120.500 -0.140 0.000 2.096 271 R HA -0.201 4.145 4.340 0.010 0.000 0.240 271 R C 2.220 178.464 176.300 -0.094 0.000 1.139 271 R CA 2.232 58.262 56.100 -0.117 0.000 0.952 271 R CB -0.147 30.111 30.300 -0.071 0.000 0.854 271 R HN 0.131 nan 8.270 nan 0.000 0.436 272 K N -0.203 120.163 120.400 -0.056 0.000 2.155 272 K HA -0.056 4.270 4.320 0.010 0.000 0.203 272 K C 1.892 178.437 176.600 -0.093 0.000 1.052 272 K CA 1.029 57.291 56.287 -0.042 0.000 0.948 272 K CB 0.127 32.645 32.500 0.029 0.000 0.728 272 K HN 0.048 nan 8.250 nan 0.000 0.448 273 V N 1.952 121.813 119.914 -0.087 0.000 2.287 273 V HA -0.275 3.851 4.120 0.010 0.000 0.248 273 V C 2.034 178.063 176.094 -0.108 0.000 1.053 273 V CA 2.113 64.358 62.300 -0.093 0.000 1.027 273 V CB -0.380 31.425 31.823 -0.029 0.000 0.646 273 V HN 0.417 nan 8.190 nan 0.000 0.447 274 E N -0.586 119.536 120.200 -0.131 0.000 2.107 274 E HA -0.212 4.144 4.350 0.010 0.000 0.191 274 E C 2.254 178.791 176.600 -0.105 0.000 0.982 274 E CA 1.148 57.477 56.400 -0.119 0.000 0.809 274 E CB -0.093 29.503 29.700 -0.173 0.000 0.756 274 E HN 0.672 nan 8.360 nan 0.000 0.459 275 E N 0.595 120.728 120.200 -0.111 0.000 2.072 275 E HA -0.184 4.172 4.350 0.010 0.000 0.191 275 E C 2.067 178.581 176.600 -0.143 0.000 0.985 275 E CA 0.583 56.917 56.400 -0.109 0.000 0.801 275 E CB 0.012 29.658 29.700 -0.090 0.000 0.750 275 E HN 0.059 nan 8.360 nan 0.000 0.452 276 L N 0.770 121.890 121.223 -0.171 0.000 2.056 276 L HA -0.138 4.208 4.340 0.010 0.000 0.207 276 L C 2.181 178.952 176.870 -0.165 0.000 1.078 276 L CA 1.824 56.528 54.840 -0.227 0.000 0.749 276 L CB -0.711 41.126 42.059 -0.370 0.000 0.901 276 L HN 0.035 nan 8.230 nan 0.000 0.433 277 T N -0.893 113.583 114.554 -0.131 0.000 2.635 277 T HA -0.221 4.135 4.350 0.010 0.000 0.267 277 T C 1.754 176.423 174.700 -0.051 0.000 1.040 277 T CA 2.328 64.378 62.100 -0.083 0.000 1.156 277 T CB -0.561 68.275 68.868 -0.053 0.000 0.863 277 T HN 0.708 nan 8.240 nan 0.000 0.430 278 T N -0.129 114.389 114.554 -0.059 0.000 2.985 278 T HA 0.100 4.456 4.350 0.010 0.000 0.266 278 T C 1.862 176.534 174.700 -0.046 0.000 1.076 278 T CA 0.751 62.828 62.100 -0.039 0.000 1.135 278 T CB -0.145 68.698 68.868 -0.041 0.000 0.890 278 T HN 0.285 nan 8.240 nan 0.000 0.480 279 K N 0.606 120.939 120.400 -0.111 0.000 2.097 279 K HA 0.116 4.442 4.320 0.010 0.000 0.206 279 K C 2.206 178.812 176.600 0.009 0.000 1.049 279 K CA 1.169 57.346 56.287 -0.184 0.000 0.933 279 K CB -0.341 31.848 32.500 -0.518 0.000 0.717 279 K HN 0.369 nan 8.250 nan 0.000 0.442 280 L N 0.444 121.720 121.223 0.089 0.000 2.093 280 L HA -0.141 4.205 4.340 0.010 0.000 0.208 280 L C 2.358 179.421 176.870 0.323 0.000 1.085 280 L CA 1.021 56.028 54.840 0.278 0.000 0.755 280 L CB -0.293 41.767 42.059 0.002 0.000 0.904 280 L HN 0.122 nan 8.230 nan 0.000 0.435 281 R N -0.063 120.529 120.500 0.154 0.000 2.120 281 R HA -0.110 4.236 4.340 0.010 0.000 0.234 281 R C 1.893 178.248 176.300 0.092 0.000 1.123 281 R CA 1.186 57.356 56.100 0.117 0.000 0.975 281 R CB -0.576 29.759 30.300 0.059 0.000 0.866 281 R HN 0.406 nan 8.270 nan 0.000 0.446 282 N N 1.032 119.783 118.700 0.085 0.000 2.223 282 N HA -0.113 4.633 4.740 0.010 0.000 0.185 282 N C 0.600 176.156 175.510 0.077 0.000 1.016 282 N CA 1.131 54.219 53.050 0.063 0.000 0.863 282 N CB -0.162 38.353 38.487 0.047 0.000 0.983 282 N HN 0.159 nan 8.380 nan 0.000 0.429 283 D N 0.701 121.186 120.400 0.142 0.000 2.370 283 D HA 0.074 4.720 4.640 0.010 0.000 0.230 283 D C 0.119 176.364 176.300 -0.091 0.000 1.143 283 D CA 0.057 54.110 54.000 0.089 0.000 0.834 283 D CB 0.086 41.037 40.800 0.251 0.000 0.944 283 D HN 0.208 nan 8.370 nan 0.000 0.504 284 K N -0.672 119.704 120.400 -0.039 0.000 3.274 284 K HA -0.211 4.115 4.320 0.010 0.000 0.300 284 K C -0.057 176.451 176.600 -0.154 0.000 1.230 284 K CA 0.336 56.565 56.287 -0.097 0.000 0.884 284 K CB -1.890 30.533 32.500 -0.129 0.000 1.242 284 K HN 0.189 nan 8.250 nan 0.000 0.467 285 F N 1.071 120.996 119.950 -0.041 0.000 2.444 285 F HA 0.073 4.606 4.527 0.009 0.000 0.331 285 F C 1.477 177.256 175.800 -0.036 0.000 1.167 285 F CA 0.171 58.129 58.000 -0.070 0.000 1.262 285 F CB 0.764 39.704 39.000 -0.100 0.000 1.196 285 F HN -0.195 nan 8.300 nan 0.000 0.583 286 T N 2.796 117.463 114.554 0.189 0.000 2.770 286 T HA 0.505 4.861 4.350 0.010 0.000 0.297 286 T C -0.608 174.165 174.700 0.122 0.000 0.997 286 T CA -0.599 61.571 62.100 0.116 0.000 0.949 286 T CB 0.685 69.601 68.868 0.080 0.000 0.941 286 T HN 0.519 nan 8.240 nan 0.000 0.457 287 V N 1.230 121.195 119.914 0.086 0.000 2.962 287 V HA 0.909 5.035 4.120 0.010 0.000 0.313 287 V C -0.695 175.415 176.094 0.026 0.000 1.099 287 V CA -0.624 61.704 62.300 0.047 0.000 0.971 287 V CB 2.509 34.324 31.823 -0.013 0.000 1.028 287 V HN 0.702 nan 8.190 nan 0.000 0.430 288 S N 2.908 118.603 115.700 -0.009 0.000 2.482 288 S HA 0.920 5.396 4.470 0.010 0.000 0.303 288 S C -0.169 174.369 174.600 -0.103 0.000 1.091 288 S CA -0.101 58.074 58.200 -0.042 0.000 1.057 288 S CB 1.539 64.715 63.200 -0.040 0.000 1.031 288 S HN 1.590 nan 8.310 nan 0.000 0.485 289 A N 3.005 125.788 122.820 -0.062 0.000 2.342 289 A HA 0.892 5.218 4.320 0.010 0.000 0.323 289 A C -0.411 177.129 177.584 -0.074 0.000 1.125 289 A CA -0.858 51.159 52.037 -0.034 0.000 0.785 289 A CB 0.483 19.532 19.000 0.082 0.000 1.221 289 A HN 0.908 nan 8.150 nan 0.000 0.463 290 I N -0.503 120.015 120.570 -0.088 0.000 2.730 290 I HA 0.940 5.116 4.170 0.010 0.000 0.298 290 I C -1.029 175.066 176.117 -0.037 0.000 1.089 290 I CA -1.084 60.090 61.300 -0.209 0.000 1.041 290 I CB 2.133 40.015 38.000 -0.196 0.000 1.235 290 I HN 0.820 nan 8.210 nan 0.000 0.423 291 Y N 0.984 121.265 120.300 -0.031 0.000 2.764 291 Y HA 0.534 5.093 4.550 0.013 0.000 0.331 291 Y C 0.551 176.449 175.900 -0.004 0.000 1.280 291 Y CA -1.030 57.063 58.100 -0.012 0.000 1.065 291 Y CB 0.596 39.047 38.460 -0.014 0.000 1.319 291 Y HN 0.443 nan 8.280 nan 0.000 0.453 292 S N 0.004 115.819 115.700 0.191 0.000 2.368 292 S HA -0.155 4.321 4.470 0.010 0.000 0.224 292 S C 0.939 175.583 174.600 0.072 0.000 1.029 292 S CA 1.635 59.889 58.200 0.090 0.000 0.988 292 S CB -0.391 62.862 63.200 0.088 0.000 0.838 292 S HN 0.764 nan 8.310 nan 0.000 0.462 293 D N 1.227 121.731 120.400 0.174 0.000 2.384 293 D HA 0.017 4.663 4.640 0.010 0.000 0.222 293 D C 0.404 176.734 176.300 0.050 0.000 0.976 293 D CA 0.370 54.447 54.000 0.128 0.000 0.915 293 D CB -0.275 40.635 40.800 0.185 0.000 0.896 293 D HN 0.353 nan 8.370 nan 0.000 0.523 294 L N 1.269 122.450 121.223 -0.069 0.000 2.439 294 L HA 0.170 4.516 4.340 0.010 0.000 0.269 294 L C -1.963 174.863 176.870 -0.075 0.000 1.179 294 L CA -1.677 53.081 54.840 -0.138 0.000 0.828 294 L CB 0.087 41.947 42.059 -0.332 0.000 1.106 294 L HN -0.307 nan 8.230 nan 0.000 0.467 295 P HA -0.020 nan 4.420 nan 0.000 0.268 295 P C -0.033 177.243 177.300 -0.040 0.000 1.204 295 P CA -0.152 62.929 63.100 -0.032 0.000 0.768 295 P CB 0.646 32.333 31.700 -0.021 0.000 0.842 296 Q N 2.664 122.450 119.800 -0.024 0.000 2.248 296 Q HA -0.257 4.089 4.340 0.010 0.000 0.208 296 Q C 1.562 177.551 176.000 -0.019 0.000 0.984 296 Q CA 1.961 57.752 55.803 -0.021 0.000 0.875 296 Q CB -0.398 28.336 28.738 -0.006 0.000 0.910 296 Q HN 0.482 nan 8.270 nan 0.000 0.433 297 Q N -0.720 119.072 119.800 -0.014 0.000 2.123 297 Q HA -0.159 4.187 4.340 0.010 0.000 0.199 297 Q C 1.838 177.825 176.000 -0.021 0.000 0.966 297 Q CA 1.307 57.105 55.803 -0.009 0.000 0.845 297 Q CB -0.077 28.659 28.738 -0.003 0.000 0.907 297 Q HN 0.357 nan 8.270 nan 0.000 0.439 298 E N 1.470 121.648 120.200 -0.037 0.000 2.047 298 E HA -0.157 4.199 4.350 0.010 0.000 0.191 298 E C 1.790 178.349 176.600 -0.068 0.000 0.987 298 E CA 1.345 57.713 56.400 -0.053 0.000 0.799 298 E CB 0.083 29.739 29.700 -0.072 0.000 0.752 298 E HN 0.200 nan 8.360 nan 0.000 0.449 299 R N 0.465 120.914 120.500 -0.085 0.000 2.083 299 R HA -0.137 4.209 4.340 0.010 0.000 0.237 299 R C 2.014 178.286 176.300 -0.047 0.000 1.137 299 R CA 1.560 57.606 56.100 -0.089 0.000 0.951 299 R CB -0.494 29.752 30.300 -0.090 0.000 0.851 299 R HN 0.261 nan 8.270 nan 0.000 0.434 300 D N -0.154 120.230 120.400 -0.026 0.000 2.158 300 D HA -0.135 4.511 4.640 0.010 0.000 0.197 300 D C 1.797 178.099 176.300 0.004 0.000 0.995 300 D CA 1.578 55.576 54.000 -0.004 0.000 0.846 300 D CB -0.354 40.449 40.800 0.005 0.000 0.941 300 D HN 0.219 nan 8.370 nan 0.000 0.456 301 T N 1.069 115.621 114.554 -0.004 0.000 2.812 301 T HA -0.043 4.313 4.350 0.010 0.000 0.264 301 T C 1.993 176.699 174.700 0.012 0.000 1.042 301 T CA 0.259 62.361 62.100 0.004 0.000 1.140 301 T CB 0.050 68.917 68.868 -0.002 0.000 0.870 301 T HN 0.069 nan 8.240 nan 0.000 0.445 302 I N 1.399 121.965 120.570 -0.007 0.000 2.163 302 I HA -0.164 4.012 4.170 0.010 0.000 0.243 302 I C 2.387 178.529 176.117 0.042 0.000 1.085 302 I CA 1.699 62.998 61.300 -0.002 0.000 1.347 302 I CB -1.053 36.913 38.000 -0.056 0.000 1.044 302 I HN 0.343 nan 8.210 nan 0.000 0.408 303 M N 0.166 119.781 119.600 0.025 0.000 2.132 303 M HA -0.217 4.269 4.480 0.010 0.000 0.263 303 M C 2.355 178.741 176.300 0.143 0.000 1.065 303 M CA 1.658 57.002 55.300 0.074 0.000 1.122 303 M CB -0.406 32.214 32.600 0.033 0.000 1.365 303 M HN 0.151 nan 8.290 nan 0.000 0.411 304 K N 0.884 121.333 120.400 0.082 0.000 2.026 304 K HA -0.182 4.144 4.320 0.010 0.000 0.208 304 K C 1.633 178.269 176.600 0.060 0.000 1.048 304 K CA 1.630 57.954 56.287 0.062 0.000 0.929 304 K CB -0.052 32.468 32.500 0.033 0.000 0.713 304 K HN 0.331 nan 8.250 nan 0.000 0.439 305 E N -0.426 119.813 120.200 0.064 0.000 2.153 305 E HA -0.182 4.174 4.350 0.010 0.000 0.194 305 E C 1.761 178.407 176.600 0.077 0.000 0.988 305 E CA 1.152 57.583 56.400 0.053 0.000 0.811 305 E CB -0.140 29.589 29.700 0.048 0.000 0.746 305 E HN 0.387 nan 8.360 nan 0.000 0.466 306 F N 1.439 121.379 119.950 -0.017 0.000 2.163 306 F HA -0.034 4.498 4.527 0.008 0.000 0.297 306 F C 1.981 177.775 175.800 -0.009 0.000 1.094 306 F CA 1.087 59.079 58.000 -0.014 0.000 1.290 306 F CB 0.126 39.113 39.000 -0.023 0.000 1.017 306 F HN -0.251 nan 8.300 nan 0.000 0.483 307 R N 0.037 120.538 120.500 0.002 0.000 2.285 307 R HA -0.076 4.270 4.340 0.010 0.000 0.213 307 R C 2.064 178.278 176.300 -0.145 0.000 1.068 307 R CA 1.103 57.140 56.100 -0.105 0.000 1.004 307 R CB -0.515 29.827 30.300 0.069 0.000 0.873 307 R HN 0.434 nan 8.270 nan 0.000 0.467 308 S N -1.316 114.314 115.700 -0.116 0.000 2.556 308 S HA 0.160 4.636 4.470 0.010 0.000 0.216 308 S C 1.232 175.760 174.600 -0.121 0.000 0.970 308 S CA 0.336 58.477 58.200 -0.097 0.000 0.912 308 S CB 0.990 64.156 63.200 -0.056 0.000 0.790 308 S HN 0.423 nan 8.310 nan 0.000 0.504 309 G N 0.590 109.277 108.800 -0.188 0.000 2.163 309 G HA2 -0.257 3.709 3.960 0.010 0.000 0.213 309 G HA3 -0.257 3.709 3.960 0.010 0.000 0.213 309 G C 0.888 175.727 174.900 -0.101 0.000 0.991 309 G CA 0.335 45.332 45.100 -0.172 0.000 0.653 309 G HN 0.511 nan 8.290 nan 0.000 0.518 310 S N 0.088 115.749 115.700 -0.064 0.000 2.348 310 S HA 0.132 4.608 4.470 0.010 0.000 0.221 310 S C 1.782 176.389 174.600 0.012 0.000 1.033 310 S CA 1.483 59.674 58.200 -0.014 0.000 1.010 310 S CB -0.166 63.040 63.200 0.010 0.000 0.891 310 S HN 1.546 nan 8.310 nan 0.000 0.442 311 S N 0.285 116.016 115.700 0.051 0.000 2.722 311 S HA 0.570 5.046 4.470 0.010 0.000 0.292 311 S C 0.278 174.933 174.600 0.092 0.000 1.135 311 S CA -0.937 57.333 58.200 0.116 0.000 1.003 311 S CB 1.551 64.878 63.200 0.212 0.000 1.067 311 S HN 0.261 nan 8.310 nan 0.000 0.546 312 R N -0.687 119.906 120.500 0.156 0.000 2.487 312 R HA 0.460 4.806 4.340 0.010 0.000 0.272 312 R C -0.596 175.885 176.300 0.303 0.000 0.928 312 R CA 0.126 56.317 56.100 0.151 0.000 1.077 312 R CB 0.254 30.624 30.300 0.116 0.000 1.265 312 R HN 0.586 nan 8.270 nan 0.000 0.537 313 I N 1.484 122.237 120.570 0.304 0.000 2.533 313 I HA 0.302 4.478 4.170 0.010 0.000 0.290 313 I C -1.360 174.778 176.117 0.035 0.000 1.056 313 I CA -1.244 60.172 61.300 0.194 0.000 1.057 313 I CB 2.508 40.504 38.000 -0.007 0.000 1.240 313 I HN -0.149 nan 8.210 nan 0.000 0.423 314 L N 7.656 128.714 121.223 -0.274 0.000 2.325 314 L HA 0.636 4.982 4.340 0.010 0.000 0.281 314 L C -1.058 175.546 176.870 -0.442 0.000 1.004 314 L CA -0.039 54.456 54.840 -0.575 0.000 0.823 314 L CB 1.301 42.575 42.059 -1.308 0.000 1.236 314 L HN 0.416 nan 8.230 nan 0.000 0.415 315 I N 4.098 124.469 120.570 -0.332 0.000 2.359 315 I HA 0.596 4.772 4.170 0.010 0.000 0.294 315 I C 0.022 175.966 176.117 -0.288 0.000 0.987 315 I CA -0.189 60.927 61.300 -0.307 0.000 1.225 315 I CB 1.793 39.667 38.000 -0.210 0.000 1.366 315 I HN 0.680 nan 8.210 nan 0.000 0.466 316 S N 3.503 118.996 115.700 -0.346 0.000 2.546 316 S HA 0.612 5.088 4.470 0.010 0.000 0.274 316 S C -0.226 174.392 174.600 0.029 0.000 1.121 316 S CA -0.616 57.465 58.200 -0.197 0.000 0.887 316 S CB 1.485 64.493 63.200 -0.319 0.000 1.094 316 S HN 0.739 nan 8.310 nan 0.000 0.474 317 T N 1.111 115.746 114.554 0.135 0.000 2.771 317 T HA 0.392 4.748 4.350 0.010 0.000 0.290 317 T C 0.427 175.291 174.700 0.273 0.000 1.005 317 T CA -0.026 62.193 62.100 0.199 0.000 0.944 317 T CB 0.208 69.169 68.868 0.155 0.000 1.147 317 T HN 0.539 nan 8.240 nan 0.000 0.534 318 D N -0.792 119.721 120.400 0.189 0.000 2.338 318 D HA 0.118 4.764 4.640 0.010 0.000 0.224 318 D C 2.136 178.485 176.300 0.083 0.000 0.967 318 D CA 0.199 54.277 54.000 0.129 0.000 0.896 318 D CB -0.366 40.479 40.800 0.075 0.000 1.028 318 D HN 0.393 nan 8.370 nan 0.000 0.493 319 L N 0.516 121.784 121.223 0.074 0.000 2.151 319 L HA -0.165 4.181 4.340 0.010 0.000 0.215 319 L C 1.549 178.439 176.870 0.034 0.000 1.084 319 L CA 1.306 56.174 54.840 0.046 0.000 0.764 319 L CB -0.776 41.314 42.059 0.051 0.000 0.891 319 L HN 0.193 nan 8.230 nan 0.000 0.435 320 L N -4.614 116.646 121.223 0.061 0.000 3.100 320 L HA 0.634 4.980 4.340 0.010 0.000 0.259 320 L C 1.243 178.174 176.870 0.100 0.000 1.316 320 L CA -0.097 54.773 54.840 0.051 0.000 0.992 320 L CB -0.101 41.981 42.059 0.037 0.000 1.390 320 L HN -0.074 nan 8.230 nan 0.000 0.550 321 A N -0.106 122.767 122.820 0.087 0.000 2.238 321 A HA 0.185 4.511 4.320 0.010 0.000 0.208 321 A C 2.232 179.824 177.584 0.012 0.000 1.177 321 A CA 0.333 52.419 52.037 0.082 0.000 0.804 321 A CB -0.101 18.847 19.000 -0.086 0.000 0.823 321 A HN 0.503 nan 8.150 nan 0.000 0.482 322 R N -0.820 119.652 120.500 -0.047 0.000 2.105 322 R HA 0.114 4.460 4.340 0.010 0.000 0.214 322 R C 2.103 178.373 176.300 -0.050 0.000 1.091 322 R CA 1.199 57.222 56.100 -0.129 0.000 1.007 322 R CB -0.573 29.610 30.300 -0.196 0.000 0.912 322 R HN 0.371 nan 8.270 nan 0.000 0.450 323 G N -0.046 108.745 108.800 -0.016 0.000 2.985 323 G HA2 0.058 4.024 3.960 0.010 0.000 0.209 323 G HA3 0.058 4.024 3.960 0.010 0.000 0.209 323 G C 0.426 175.340 174.900 0.023 0.000 1.165 323 G CA -0.277 44.824 45.100 0.002 0.000 0.776 323 G HN 0.165 nan 8.290 nan 0.000 0.541 324 I N 0.325 120.920 120.570 0.043 0.000 2.720 324 I HA 0.218 4.394 4.170 0.010 0.000 0.287 324 I C -0.821 175.337 176.117 0.068 0.000 1.090 324 I CA -0.601 60.739 61.300 0.066 0.000 1.384 324 I CB 1.404 39.480 38.000 0.128 0.000 1.420 324 I HN -0.126 nan 8.210 nan 0.000 0.575 325 D N 5.737 126.179 120.400 0.070 0.000 2.460 325 D HA 0.178 4.824 4.640 0.010 0.000 0.232 325 D C -0.470 175.885 176.300 0.091 0.000 1.079 325 D CA -0.442 53.602 54.000 0.073 0.000 0.864 325 D CB 1.092 41.933 40.800 0.068 0.000 1.048 325 D HN 0.214 nan 8.370 nan 0.000 0.523 326 V N 3.459 123.425 119.914 0.087 0.000 2.157 326 V HA 0.149 4.275 4.120 0.010 0.000 0.241 326 V C 0.970 177.113 176.094 0.080 0.000 1.349 326 V CA -0.424 61.931 62.300 0.092 0.000 1.319 326 V CB -1.237 30.631 31.823 0.074 0.000 1.421 326 V HN 0.525 nan 8.190 nan 0.000 0.501 327 Q N 2.509 122.367 119.800 0.096 0.000 2.713 327 Q HA 0.133 4.479 4.340 0.010 0.000 0.200 327 Q C 0.748 176.788 176.000 0.067 0.000 1.194 327 Q CA -0.032 55.818 55.803 0.078 0.000 1.240 327 Q CB 0.055 28.843 28.738 0.084 0.000 1.902 327 Q HN 0.493 nan 8.270 nan 0.000 0.655 328 Q N -0.067 119.764 119.800 0.052 0.000 2.452 328 Q HA 0.108 4.454 4.340 0.010 0.000 0.214 328 Q C -0.293 175.737 176.000 0.050 0.000 0.966 328 Q CA 0.031 55.858 55.803 0.041 0.000 0.964 328 Q CB -0.226 28.527 28.738 0.025 0.000 0.992 328 Q HN 0.349 nan 8.270 nan 0.000 0.517 329 V N 2.532 122.494 119.914 0.079 0.000 2.452 329 V HA -0.125 4.001 4.120 0.010 0.000 0.286 329 V C 1.817 177.959 176.094 0.079 0.000 0.995 329 V CA 0.770 63.131 62.300 0.102 0.000 1.116 329 V CB 0.264 32.189 31.823 0.169 0.000 0.954 329 V HN 0.408 nan 8.190 nan 0.000 0.473 330 S N 4.954 120.694 115.700 0.066 0.000 2.356 330 S HA -0.074 4.402 4.470 0.010 0.000 0.223 330 S C 0.560 175.197 174.600 0.062 0.000 1.032 330 S CA 0.674 58.908 58.200 0.055 0.000 1.005 330 S CB -0.159 63.070 63.200 0.048 0.000 0.867 330 S HN 0.523 nan 8.310 nan 0.000 0.449 331 L N 1.820 123.086 121.223 0.071 0.000 2.313 331 L HA 0.710 5.056 4.340 0.010 0.000 0.283 331 L C -1.328 175.587 176.870 0.076 0.000 1.013 331 L CA -0.670 54.209 54.840 0.066 0.000 0.816 331 L CB 1.993 44.075 42.059 0.039 0.000 1.236 331 L HN 0.102 nan 8.230 nan 0.000 0.419 332 V N 6.726 126.687 119.914 0.079 0.000 2.531 332 V HA 0.492 4.618 4.120 0.010 0.000 0.301 332 V C -0.253 175.899 176.094 0.097 0.000 1.034 332 V CA -0.398 61.965 62.300 0.104 0.000 0.865 332 V CB 1.757 33.664 31.823 0.140 0.000 0.995 332 V HN 0.600 nan 8.190 nan 0.000 0.424 333 I N 4.412 125.024 120.570 0.071 0.000 2.382 333 I HA 0.391 4.567 4.170 0.010 0.000 0.285 333 I C -0.094 176.045 176.117 0.037 0.000 1.007 333 I CA -0.502 60.792 61.300 -0.010 0.000 1.142 333 I CB 1.484 39.402 38.000 -0.136 0.000 1.289 333 I HN 0.498 nan 8.210 nan 0.000 0.453 334 N N 5.939 124.681 118.700 0.071 0.000 2.549 334 N HA -0.008 4.738 4.740 0.010 0.000 0.267 334 N C 0.650 176.163 175.510 0.005 0.000 1.182 334 N CA 0.119 53.245 53.050 0.128 0.000 1.019 334 N CB 0.242 38.840 38.487 0.185 0.000 1.380 334 N HN 0.566 nan 8.380 nan 0.000 0.505 335 Y N 1.059 121.261 120.300 -0.164 0.000 2.224 335 Y HA -0.116 4.440 4.550 0.011 0.000 0.289 335 Y C 0.277 176.216 175.900 0.065 0.000 1.146 335 Y CA 1.206 59.188 58.100 -0.197 0.000 1.182 335 Y CB 0.463 38.852 38.460 -0.118 0.000 0.983 335 Y HN 0.277 nan 8.280 nan 0.000 0.524 336 D N -0.042 120.514 120.400 0.261 0.000 2.228 336 D HA 0.246 4.892 4.640 0.010 0.000 0.247 336 D C -1.401 174.983 176.300 0.139 0.000 0.995 336 D CA -0.440 53.672 54.000 0.186 0.000 0.903 336 D CB 1.995 42.913 40.800 0.197 0.000 1.205 336 D HN -0.010 nan 8.370 nan 0.000 0.459 337 L N 3.038 124.320 121.223 0.097 0.000 2.292 337 L HA 0.352 4.698 4.340 0.010 0.000 0.284 337 L C -2.275 174.622 176.870 0.045 0.000 1.065 337 L CA -1.652 53.225 54.840 0.061 0.000 0.806 337 L CB 1.139 43.213 42.059 0.026 0.000 1.175 337 L HN 0.112 nan 8.230 nan 0.000 0.431 338 P HA 0.014 nan 4.420 nan 0.000 0.257 338 P C 0.110 177.409 177.300 -0.002 0.000 1.189 338 P CA 0.231 63.347 63.100 0.027 0.000 0.780 338 P CB 0.678 32.400 31.700 0.035 0.000 0.772 339 A N 3.960 126.785 122.820 0.008 0.000 1.948 339 A HA -0.203 4.123 4.320 0.010 0.000 0.220 339 A C 1.243 178.810 177.584 -0.028 0.000 1.177 339 A CA 1.433 53.467 52.037 -0.005 0.000 0.636 339 A CB -0.769 18.235 19.000 0.008 0.000 0.815 339 A HN 0.560 nan 8.150 nan 0.000 0.449 340 N N -0.646 118.037 118.700 -0.028 0.000 2.422 340 N HA 0.297 5.043 4.740 0.010 0.000 0.266 340 N C 0.393 175.839 175.510 -0.106 0.000 1.007 340 N CA -0.329 52.686 53.050 -0.058 0.000 0.941 340 N CB 1.174 39.643 38.487 -0.029 0.000 1.115 340 N HN 0.044 nan 8.380 nan 0.000 0.492 341 K N 1.820 122.093 120.400 -0.212 0.000 2.127 341 K HA -0.141 4.185 4.320 0.010 0.000 0.208 341 K C 1.147 177.509 176.600 -0.397 0.000 1.047 341 K CA 1.394 57.450 56.287 -0.384 0.000 0.927 341 K CB 0.076 32.151 32.500 -0.709 0.000 0.716 341 K HN 0.607 nan 8.250 nan 0.000 0.450 342 E N 0.631 120.633 120.200 -0.329 0.000 2.209 342 E HA -0.129 4.226 4.350 0.010 0.000 0.196 342 E C 0.820 177.400 176.600 -0.033 0.000 0.993 342 E CA 0.831 57.127 56.400 -0.172 0.000 0.819 342 E CB -0.233 29.450 29.700 -0.029 0.000 0.745 342 E HN 0.403 nan 8.360 nan 0.000 0.477 343 N N -0.043 118.673 118.700 0.026 0.000 2.322 343 N HA -0.059 4.687 4.740 0.010 0.000 0.194 343 N C 1.253 176.754 175.510 -0.016 0.000 1.126 343 N CA 0.043 53.145 53.050 0.085 0.000 0.845 343 N CB -0.009 38.533 38.487 0.093 0.000 0.976 343 N HN 0.222 nan 8.380 nan 0.000 0.475 344 Y N 2.113 122.348 120.300 -0.109 0.000 2.263 344 Y HA 0.002 4.559 4.550 0.010 0.000 0.292 344 Y C 1.950 177.682 175.900 -0.279 0.000 1.130 344 Y CA 1.085 59.087 58.100 -0.164 0.000 1.179 344 Y CB -0.150 38.264 38.460 -0.078 0.000 0.998 344 Y HN -0.028 nan 8.280 nan 0.000 0.532 345 I N -1.422 118.941 120.570 -0.344 0.000 2.394 345 I HA -0.254 3.922 4.170 0.010 0.000 0.251 345 I C 1.624 177.517 176.117 -0.373 0.000 1.136 345 I CA 1.640 62.672 61.300 -0.447 0.000 1.425 345 I CB -0.780 37.063 38.000 -0.262 0.000 1.079 345 I HN 0.194 nan 8.210 nan 0.000 0.425 346 H N 0.485 119.460 119.070 -0.158 0.000 2.535 346 H HA 0.138 4.701 4.556 0.011 0.000 0.273 346 H C 2.280 177.454 175.328 -0.257 0.000 0.983 346 H CA 0.339 56.297 56.048 -0.150 0.000 1.238 346 H CB 0.176 29.879 29.762 -0.099 0.000 1.412 346 H HN 0.223 nan 8.280 nan 0.000 0.562 347 R N 0.720 121.016 120.500 -0.339 0.000 2.080 347 R HA 0.091 4.437 4.340 0.010 0.000 0.222 347 R C 0.735 176.847 176.300 -0.313 0.000 1.107 347 R CA 1.179 56.915 56.100 -0.607 0.000 0.980 347 R CB 0.299 30.087 30.300 -0.853 0.000 0.879 347 R HN 0.330 nan 8.270 nan 0.000 0.439 348 I N -2.610 117.728 120.570 -0.387 0.000 2.944 348 I HA 0.480 4.656 4.170 0.010 0.000 0.334 348 I C -0.371 175.566 176.117 -0.300 0.000 1.420 348 I CA -0.725 60.387 61.300 -0.314 0.000 0.856 348 I CB 1.541 39.299 38.000 -0.403 0.000 2.091 348 I HN -0.105 nan 8.210 nan 0.000 0.571 349 G N 0.936 109.616 108.800 -0.200 0.000 2.453 349 G HA2 0.827 4.792 3.960 0.010 0.000 0.323 349 G HA3 0.827 4.792 3.960 0.010 0.000 0.323 349 G C -0.512 174.346 174.900 -0.070 0.000 1.198 349 G CA -0.498 44.511 45.100 -0.151 0.000 0.959 349 G HN 0.630 nan 8.290 nan 0.000 0.482 358 G N -0.687 108.115 108.800 0.005 0.000 2.485 358 G HA2 0.634 4.600 3.960 0.010 0.000 0.182 358 G HA3 0.634 4.600 3.960 0.010 0.000 0.182 358 G C -1.680 173.234 174.900 0.023 0.000 1.172 358 G CA 0.437 45.550 45.100 0.020 0.000 0.996 358 G HN 1.538 nan 8.290 nan 0.000 0.496 359 V N 0.357 120.294 119.914 0.038 0.000 2.777 359 V HA 0.736 4.862 4.120 0.010 0.000 0.306 359 V C -0.298 175.834 176.094 0.064 0.000 1.112 359 V CA -0.136 62.202 62.300 0.062 0.000 0.917 359 V CB 1.404 33.309 31.823 0.137 0.000 1.018 359 V HN 1.717 nan 8.190 nan 0.000 0.426 360 A N 5.972 128.819 122.820 0.045 0.000 2.318 360 A HA 0.933 5.259 4.320 0.010 0.000 0.317 360 A C -0.895 176.787 177.584 0.163 0.000 1.159 360 A CA -0.421 51.661 52.037 0.075 0.000 0.799 360 A CB 0.742 19.750 19.000 0.013 0.000 1.194 360 A HN 0.770 nan 8.150 nan 0.000 0.479 361 I N 3.492 124.176 120.570 0.190 0.000 2.411 361 I HA 0.246 4.422 4.170 0.010 0.000 0.284 361 I C -0.826 175.436 176.117 0.242 0.000 1.012 361 I CA -0.710 60.746 61.300 0.259 0.000 1.119 361 I CB 1.706 39.851 38.000 0.242 0.000 1.261 361 I HN 0.572 nan 8.210 nan 0.000 0.448 362 N N 5.893 124.785 118.700 0.320 0.000 2.473 362 N HA 0.417 5.163 4.740 0.010 0.000 0.291 362 N C -0.970 174.848 175.510 0.513 0.000 1.083 362 N CA -0.413 52.823 53.050 0.310 0.000 0.951 362 N CB 1.475 40.108 38.487 0.244 0.000 1.164 362 N HN 0.227 nan 8.380 nan 0.000 0.480 363 F N 0.908 120.912 119.950 0.090 0.000 2.404 363 F HA 0.297 4.831 4.527 0.011 0.000 0.358 363 F C 0.503 176.319 175.800 0.027 0.000 1.120 363 F CA -1.171 56.846 58.000 0.029 0.000 1.144 363 F CB 0.814 39.757 39.000 -0.095 0.000 1.133 363 F HN -0.022 nan 8.300 nan 0.000 0.495 364 V N 4.887 124.914 119.914 0.189 0.000 2.487 364 V HA 0.649 4.775 4.120 0.010 0.000 0.298 364 V C -0.147 175.982 176.094 0.059 0.000 1.028 364 V CA -0.288 62.074 62.300 0.105 0.000 0.860 364 V CB 1.766 33.641 31.823 0.087 0.000 0.991 364 V HN 0.904 nan 8.190 nan 0.000 0.427 365 T N 2.911 117.490 114.554 0.043 0.000 2.884 365 T HA 0.350 4.706 4.350 0.010 0.000 0.277 365 T C 1.034 175.751 174.700 0.027 0.000 0.976 365 T CA -0.413 61.709 62.100 0.036 0.000 0.956 365 T CB 0.952 69.844 68.868 0.039 0.000 1.113 365 T HN 0.581 nan 8.240 nan 0.000 0.554 366 N N 1.056 119.774 118.700 0.029 0.000 2.137 366 N HA -0.141 4.605 4.740 0.010 0.000 0.190 366 N C 1.773 177.289 175.510 0.010 0.000 1.017 366 N CA 1.902 54.964 53.050 0.019 0.000 0.859 366 N CB -0.373 38.129 38.487 0.024 0.000 1.002 366 N HN 0.909 nan 8.380 nan 0.000 0.428 367 E N -0.083 120.125 120.200 0.012 0.000 2.358 367 E HA -0.055 4.301 4.350 0.010 0.000 0.195 367 E C 0.455 177.054 176.600 -0.001 0.000 1.010 367 E CA 0.733 57.136 56.400 0.006 0.000 0.856 367 E CB -0.048 29.658 29.700 0.009 0.000 0.795 367 E HN 0.129 nan 8.360 nan 0.000 0.504 368 D N 0.918 121.319 120.400 0.001 0.000 2.347 368 D HA -0.041 4.605 4.640 0.010 0.000 0.215 368 D C 1.887 178.168 176.300 -0.033 0.000 0.976 368 D CA 0.320 54.315 54.000 -0.008 0.000 0.884 368 D CB 0.336 41.142 40.800 0.010 0.000 0.915 368 D HN 0.099 nan 8.370 nan 0.000 0.526 369 V N 0.709 120.602 119.914 -0.035 0.000 2.295 369 V HA -0.169 3.957 4.120 0.010 0.000 0.246 369 V C 2.570 178.624 176.094 -0.066 0.000 1.049 369 V CA 2.046 64.309 62.300 -0.062 0.000 1.024 369 V CB -0.988 30.807 31.823 -0.047 0.000 0.648 369 V HN 0.249 nan 8.190 nan 0.000 0.447 370 G N -0.611 108.162 108.800 -0.044 0.000 2.422 370 G HA2 -0.119 3.847 3.960 0.010 0.000 0.218 370 G HA3 -0.119 3.847 3.960 0.010 0.000 0.218 370 G C 1.706 176.578 174.900 -0.046 0.000 1.140 370 G CA 0.936 46.012 45.100 -0.040 0.000 0.775 370 G HN 0.612 nan 8.290 nan 0.000 0.545 371 A N 0.361 123.152 122.820 -0.049 0.000 1.930 371 A HA 0.156 4.482 4.320 0.010 0.000 0.217 371 A C 2.234 179.767 177.584 -0.085 0.000 1.175 371 A CA 1.551 53.554 52.037 -0.057 0.000 0.627 371 A CB -0.279 18.694 19.000 -0.046 0.000 0.815 371 A HN 0.390 nan 8.150 nan 0.000 0.443 372 M N -1.153 118.387 119.600 -0.100 0.000 2.558 372 M HA -0.013 4.473 4.480 0.010 0.000 0.255 372 M C 1.540 177.763 176.300 -0.129 0.000 1.113 372 M CA 0.599 55.813 55.300 -0.143 0.000 1.097 372 M CB -0.025 32.470 32.600 -0.175 0.000 1.426 372 M HN 0.216 nan 8.290 nan 0.000 0.488 373 R N 0.368 120.812 120.500 -0.093 0.000 2.119 373 R HA -0.007 4.339 4.340 0.010 0.000 0.222 373 R C 1.722 178.002 176.300 -0.034 0.000 1.088 373 R CA 0.764 56.825 56.100 -0.064 0.000 0.984 373 R CB -0.647 29.622 30.300 -0.051 0.000 0.884 373 R HN 0.422 nan 8.270 nan 0.000 0.447 374 E N 1.280 121.458 120.200 -0.037 0.000 2.031 374 E HA -0.115 4.241 4.350 0.010 0.000 0.193 374 E C 2.243 178.855 176.600 0.021 0.000 0.994 374 E CA 0.947 57.340 56.400 -0.011 0.000 0.800 374 E CB -0.359 29.315 29.700 -0.043 0.000 0.752 374 E HN 0.284 nan 8.360 nan 0.000 0.447 375 L N 0.786 121.991 121.223 -0.030 0.000 2.083 375 L HA -0.187 4.159 4.340 0.010 0.000 0.209 375 L C 2.553 179.500 176.870 0.129 0.000 1.083 375 L CA 1.193 56.052 54.840 0.033 0.000 0.752 375 L CB -0.582 41.331 42.059 -0.244 0.000 0.899 375 L HN 0.097 nan 8.230 nan 0.000 0.433 376 E N 0.994 121.210 120.200 0.026 0.000 2.086 376 E HA -0.222 4.134 4.350 0.010 0.000 0.200 376 E C 1.944 178.592 176.600 0.079 0.000 1.012 376 E CA 1.602 58.024 56.400 0.037 0.000 0.812 376 E CB 0.133 29.824 29.700 -0.015 0.000 0.743 376 E HN 0.244 nan 8.360 nan 0.000 0.453 377 K N -1.066 119.375 120.400 0.067 0.000 2.354 377 K HA 0.056 4.382 4.320 0.010 0.000 0.194 377 K C 1.881 178.496 176.600 0.025 0.000 1.045 377 K CA 0.110 56.422 56.287 0.041 0.000 1.026 377 K CB -0.324 32.185 32.500 0.015 0.000 0.866 377 K HN 0.172 nan 8.250 nan 0.000 0.530 378 F N 0.740 120.623 119.950 -0.112 0.000 2.186 378 F HA -0.165 4.368 4.527 0.010 0.000 0.299 378 F C 1.188 176.755 175.800 -0.389 0.000 1.090 378 F CA 1.487 59.316 58.000 -0.285 0.000 1.307 378 F CB 0.150 38.897 39.000 -0.422 0.000 1.019 378 F HN -0.075 nan 8.300 nan 0.000 0.489 379 Y N -0.491 119.908 120.300 0.164 0.000 2.458 379 Y HA 0.277 4.833 4.550 0.010 0.000 0.256 379 Y C 1.274 177.187 175.900 0.021 0.000 1.159 379 Y CA 0.121 58.274 58.100 0.088 0.000 1.261 379 Y CB -0.459 38.106 38.460 0.175 0.000 1.119 379 Y HN -0.171 nan 8.280 nan 0.000 0.524 380 S N 1.059 116.825 115.700 0.110 0.000 3.447 380 S HA -0.204 4.272 4.470 0.010 0.000 0.371 380 S C 0.246 174.905 174.600 0.098 0.000 0.951 380 S CA 1.185 59.425 58.200 0.068 0.000 1.269 380 S CB -1.217 61.993 63.200 0.017 0.000 0.919 380 S HN 0.523 nan 8.310 nan 0.000 0.516 381 T N 0.470 115.106 114.554 0.136 0.000 2.930 381 T HA 0.590 4.946 4.350 0.010 0.000 0.290 381 T C -0.782 173.962 174.700 0.074 0.000 1.052 381 T CA -0.557 61.609 62.100 0.109 0.000 1.017 381 T CB 1.652 70.606 68.868 0.143 0.000 1.137 381 T HN 0.404 nan 8.240 nan 0.000 0.511 382 Q N 2.275 122.104 119.800 0.048 0.000 2.316 382 Q HA 0.618 4.964 4.340 0.010 0.000 0.264 382 Q C -1.200 174.822 176.000 0.037 0.000 0.987 382 Q CA -0.605 55.223 55.803 0.042 0.000 0.852 382 Q CB 1.070 29.829 28.738 0.035 0.000 1.287 382 Q HN 0.622 nan 8.270 nan 0.000 0.448 383 I N 3.692 124.307 120.570 0.074 0.000 2.668 383 I HA 0.219 4.395 4.170 0.010 0.000 0.276 383 I C -0.274 176.028 176.117 0.308 0.000 1.139 383 I CA -0.569 60.809 61.300 0.129 0.000 1.133 383 I CB 1.078 39.157 38.000 0.131 0.000 1.327 383 I HN 0.450 nan 8.210 nan 0.000 0.520 384 E N 3.901 124.254 120.200 0.255 0.000 2.404 384 E HA 0.052 4.408 4.350 0.010 0.000 0.261 384 E C 0.045 176.857 176.600 0.353 0.000 1.074 384 E CA 0.116 56.720 56.400 0.340 0.000 0.917 384 E CB 1.057 30.921 29.700 0.274 0.000 0.965 384 E HN 0.482 nan 8.360 nan 0.000 0.433 385 E N 1.451 121.675 120.200 0.040 0.000 2.392 385 E HA -0.028 4.327 4.350 0.010 0.000 0.264 385 E C -0.299 176.129 176.600 -0.287 0.000 1.024 385 E CA -0.569 55.438 56.400 -0.654 0.000 0.903 385 E CB 0.505 29.832 29.700 -0.623 0.000 0.963 385 E HN 0.159 nan 8.360 nan 0.000 0.432 386 L N 6.954 127.947 121.223 -0.383 0.000 2.615 386 L HA 0.116 4.462 4.340 0.010 0.000 0.271 386 L C -2.244 174.397 176.870 -0.381 0.000 1.183 386 L CA -0.729 53.841 54.840 -0.449 0.000 0.933 386 L CB 0.127 41.996 42.059 -0.318 0.000 1.199 386 L HN 0.446 nan 8.230 nan 0.000 0.487 387 P HA 0.199 nan 4.420 nan 0.000 0.275 387 P C 0.469 177.634 177.300 -0.225 0.000 1.227 387 P CA -0.251 62.691 63.100 -0.264 0.000 0.781 387 P CB 0.904 32.460 31.700 -0.240 0.000 0.906 388 S N 0.086 115.696 115.700 -0.151 0.000 2.440 388 S HA -0.168 4.308 4.470 0.010 0.000 0.238 388 S C 0.750 175.284 174.600 -0.109 0.000 1.010 388 S CA 0.891 59.020 58.200 -0.119 0.000 0.972 388 S CB -0.686 62.462 63.200 -0.086 0.000 0.774 388 S HN 0.496 nan 8.310 nan 0.000 0.501 389 D N 0.862 121.195 120.400 -0.112 0.000 2.456 389 D HA 0.450 5.096 4.640 0.010 0.000 0.219 389 D C 0.608 176.836 176.300 -0.120 0.000 1.126 389 D CA -0.447 53.498 54.000 -0.090 0.000 0.890 389 D CB 0.165 40.928 40.800 -0.061 0.000 1.025 389 D HN 0.542 nan 8.370 nan 0.000 0.511 390 I N 0.656 121.156 120.570 -0.116 0.000 4.738 390 I HA 0.295 4.471 4.170 0.010 0.000 0.315 390 I C 1.966 178.045 176.117 -0.064 0.000 1.214 390 I CA -0.441 60.784 61.300 -0.125 0.000 1.337 390 I CB -0.345 37.536 38.000 -0.198 0.000 1.433 390 I HN 0.192 nan 8.210 nan 0.000 0.472 391 A N 2.347 125.133 122.820 -0.056 0.000 2.093 391 A HA -0.238 4.088 4.320 0.010 0.000 0.222 391 A C 2.361 179.935 177.584 -0.017 0.000 1.162 391 A CA 3.087 55.105 52.037 -0.031 0.000 0.655 391 A CB -1.276 17.708 19.000 -0.027 0.000 0.805 391 A HN 0.704 nan 8.150 nan 0.000 0.461 392 T N -1.608 112.935 114.554 -0.018 0.000 2.755 392 T HA 0.212 4.568 4.350 0.010 0.000 0.251 392 T C 1.168 175.873 174.700 0.008 0.000 1.044 392 T CA 0.579 62.676 62.100 -0.005 0.000 1.154 392 T CB -0.859 68.005 68.868 -0.006 0.000 0.866 392 T HN 0.327 nan 8.240 nan 0.000 0.416 393 L N 0.000 121.230 121.223 0.012 0.000 2.949 393 L HA 0.000 4.346 4.340 0.010 0.000 0.249 393 L CA 0.000 54.867 54.840 0.046 0.000 0.813 393 L CB 0.000 42.109 42.059 0.083 0.000 0.961 393 L HN 0.000 nan 8.230 nan 0.000 0.502