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 2po2_1_B DATA FIRST_RESID 8 DATA SEQUENCE AGIMRDHIIN LLKEGKRIDD RGFEDYRPIE IEVGVIEKAE GSALVKLGST DATA SEQUENCE QVLVGIKTSL GEPFPDTPNM GVMTTNVELV PLASPTFEPG PPDERAIELA DATA SEQUENCE RVIDRGIRES KALNLEKMVI VPGKIVRVVF IDVHVLDHDG NLMDAIGIAA DATA SEQUENCE IAALLNARVP KVRYNEETGE VETLDETEPL PVEKIPVPVT FAKIGNILVV DATA SEQUENCE DPSLDEELVM DGKITITTDE TGHISAVQKS EGGAFKLEEV MYAVETAFKK DATA SEQUENCE AEEIRKLILE AVEKAKQ 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.581 177.584 -0.006 0.000 1.274 8 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 8 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 9 G N 0.134 108.933 108.800 -0.002 0.000 2.623 9 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.241 9 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.241 9 G C 1.221 176.124 174.900 0.004 0.000 1.114 9 G CA 1.012 46.112 45.100 -0.001 0.000 0.682 9 G HN 1.410 nan 8.290 nan 0.000 0.524 10 I N -0.054 120.518 120.570 0.004 0.000 2.335 10 I HA -0.125 4.044 4.170 -0.001 0.000 0.251 10 I C 2.643 178.777 176.117 0.028 0.000 1.129 10 I CA 2.148 63.453 61.300 0.008 0.000 1.402 10 I CB -0.694 37.304 38.000 -0.004 0.000 1.069 10 I HN 0.378 nan 8.210 nan 0.000 0.424 11 M N 0.935 120.552 119.600 0.028 0.000 2.334 11 M HA -0.067 4.413 4.480 -0.001 0.000 0.266 11 M C 2.224 178.557 176.300 0.055 0.000 1.082 11 M CA 1.367 56.699 55.300 0.054 0.000 1.141 11 M CB -0.523 32.094 32.600 0.028 0.000 1.380 11 M HN 0.019 nan 8.290 nan 0.000 0.440 12 R N 0.557 121.072 120.500 0.024 0.000 2.103 12 R HA -0.171 4.169 4.340 -0.001 0.000 0.242 12 R C 1.500 177.807 176.300 0.011 0.000 1.142 12 R CA 2.294 58.399 56.100 0.007 0.000 0.960 12 R CB -0.873 29.424 30.300 -0.004 0.000 0.858 12 R HN 0.323 nan 8.270 nan 0.000 0.439 13 D N -0.970 119.449 120.400 0.031 0.000 2.117 13 D HA -0.145 4.495 4.640 -0.001 0.000 0.198 13 D C 1.714 178.050 176.300 0.062 0.000 0.982 13 D CA 1.446 55.467 54.000 0.035 0.000 0.828 13 D CB -0.412 40.411 40.800 0.038 0.000 0.967 13 D HN 0.414 nan 8.370 nan 0.000 0.464 14 H N 0.659 119.723 119.070 -0.009 0.000 2.326 14 H HA 0.027 4.583 4.556 -0.001 0.000 0.301 14 H C 2.142 177.468 175.328 -0.003 0.000 1.081 14 H CA 1.246 57.291 56.048 -0.005 0.000 1.334 14 H CB -0.384 29.375 29.762 -0.005 0.000 1.385 14 H HN 0.071 nan 8.280 nan 0.000 0.504 15 I N -0.321 120.194 120.570 -0.092 0.000 2.226 15 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 15 I C 2.246 178.287 176.117 -0.126 0.000 1.100 15 I CA 1.246 62.459 61.300 -0.144 0.000 1.374 15 I CB -0.246 37.715 38.000 -0.066 0.000 1.057 15 I HN 0.262 nan 8.210 nan 0.000 0.413 16 I N 0.817 121.339 120.570 -0.081 0.000 2.113 16 I HA -0.315 3.855 4.170 -0.001 0.000 0.238 16 I C 2.251 178.329 176.117 -0.064 0.000 1.070 16 I CA 1.521 62.779 61.300 -0.070 0.000 1.332 16 I CB -0.547 37.425 38.000 -0.046 0.000 1.044 16 I HN 0.256 nan 8.210 nan 0.000 0.402 17 N N 0.918 119.584 118.700 -0.056 0.000 2.061 17 N HA -0.196 4.544 4.740 -0.001 0.000 0.193 17 N C 1.886 177.358 175.510 -0.065 0.000 1.030 17 N CA 1.368 54.394 53.050 -0.041 0.000 0.856 17 N CB -0.591 37.893 38.487 -0.005 0.000 1.023 17 N HN 0.276 nan 8.380 nan 0.000 0.424 18 L N 0.394 121.522 121.223 -0.160 0.000 2.042 18 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 18 L C 2.155 179.016 176.870 -0.015 0.000 1.076 18 L CA 0.909 55.667 54.840 -0.137 0.000 0.749 18 L CB -0.413 41.484 42.059 -0.270 0.000 0.893 18 L HN 0.234 nan 8.230 nan 0.000 0.432 19 L N -0.486 120.724 121.223 -0.022 0.000 2.079 19 L HA -0.251 4.089 4.340 -0.001 0.000 0.210 19 L C 2.394 179.352 176.870 0.147 0.000 1.081 19 L CA 1.188 56.059 54.840 0.051 0.000 0.752 19 L CB -0.323 41.674 42.059 -0.103 0.000 0.896 19 L HN 0.176 nan 8.230 nan 0.000 0.433 20 K N 0.192 120.627 120.400 0.058 0.000 2.362 20 K HA -0.102 4.217 4.320 -0.001 0.000 0.200 20 K C 1.088 177.727 176.600 0.066 0.000 1.046 20 K CA 0.795 57.117 56.287 0.058 0.000 0.952 20 K CB 0.013 32.524 32.500 0.019 0.000 0.753 20 K HN 0.363 nan 8.250 nan 0.000 0.466 21 E N -0.956 119.283 120.200 0.065 0.000 2.496 21 E HA 0.197 4.547 4.350 -0.001 0.000 0.200 21 E C 0.429 177.047 176.600 0.030 0.000 1.016 21 E CA 0.195 56.617 56.400 0.037 0.000 0.962 21 E CB 0.634 30.346 29.700 0.020 0.000 1.071 21 E HN 0.287 nan 8.360 nan 0.000 0.457 22 G N 1.792 110.642 108.800 0.083 0.000 2.168 22 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.263 22 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.263 22 G C 0.207 175.076 174.900 -0.052 0.000 0.977 22 G CA 0.576 45.615 45.100 -0.102 0.000 0.659 22 G HN 0.205 nan 8.290 nan 0.000 0.533 23 K N -0.293 120.194 120.400 0.144 0.000 2.156 23 K HA 0.779 5.098 4.320 -0.001 0.000 0.250 23 K C 0.554 177.270 176.600 0.193 0.000 0.955 23 K CA -0.753 55.607 56.287 0.122 0.000 0.855 23 K CB 1.189 33.713 32.500 0.041 0.000 1.101 23 K HN 0.246 nan 8.250 nan 0.000 0.434 24 R N 1.300 121.884 120.500 0.139 0.000 2.854 24 R HA 0.324 4.663 4.340 -0.001 0.000 0.271 24 R C 1.275 177.597 176.300 0.035 0.000 0.996 24 R CA -0.639 55.513 56.100 0.087 0.000 0.961 24 R CB 0.995 31.369 30.300 0.124 0.000 1.182 24 R HN 0.663 nan 8.270 nan 0.000 0.479 25 I N -1.354 119.222 120.570 0.011 0.000 2.423 25 I HA -0.211 3.959 4.170 -0.001 0.000 0.254 25 I C 0.667 176.814 176.117 0.051 0.000 1.151 25 I CA 1.487 62.809 61.300 0.036 0.000 1.421 25 I CB -0.315 37.718 38.000 0.056 0.000 1.079 25 I HN 0.529 nan 8.210 nan 0.000 0.431 26 D N -0.419 120.005 120.400 0.040 0.000 2.463 26 D HA 0.008 4.647 4.640 -0.001 0.000 0.224 26 D C 0.161 176.483 176.300 0.038 0.000 1.174 26 D CA -0.250 53.773 54.000 0.037 0.000 0.829 26 D CB -0.574 40.243 40.800 0.029 0.000 0.993 26 D HN 0.323 nan 8.370 nan 0.000 0.497 27 D N 0.172 120.598 120.400 0.042 0.000 2.983 27 D HA -0.212 4.427 4.640 -0.001 0.000 0.225 27 D C 0.107 176.431 176.300 0.041 0.000 1.174 27 D CA 0.571 54.594 54.000 0.038 0.000 0.831 27 D CB -1.096 39.721 40.800 0.029 0.000 1.104 27 D HN 0.478 nan 8.370 nan 0.000 0.421 28 R N 0.208 120.741 120.500 0.055 0.000 2.615 28 R HA 0.451 4.791 4.340 -0.001 0.000 0.270 28 R C 1.229 177.580 176.300 0.086 0.000 1.081 28 R CA 0.362 56.500 56.100 0.063 0.000 1.154 28 R CB 0.639 30.975 30.300 0.060 0.000 1.063 28 R HN 0.087 nan 8.270 nan 0.000 0.519 29 G N 0.580 109.424 108.800 0.075 0.000 2.562 29 G HA2 0.137 4.097 3.960 -0.001 0.000 0.275 29 G HA3 0.137 4.097 3.960 -0.001 0.000 0.275 29 G C 0.575 175.613 174.900 0.230 0.000 1.196 29 G CA -0.641 44.492 45.100 0.055 0.000 0.908 29 G HN 0.655 nan 8.290 nan 0.000 0.524 30 F N -1.051 118.931 119.950 0.053 0.000 2.333 30 F HA -0.042 4.484 4.527 -0.001 0.000 0.300 30 F C 2.313 178.179 175.800 0.110 0.000 1.083 30 F CA 0.759 58.805 58.000 0.075 0.000 1.395 30 F CB 0.371 39.428 39.000 0.095 0.000 1.056 30 F HN 0.438 nan 8.300 nan 0.000 0.529 31 E N -0.572 119.806 120.200 0.296 0.000 2.498 31 E HA 0.008 4.358 4.350 -0.001 0.000 0.203 31 E C -0.547 176.144 176.600 0.151 0.000 1.013 31 E CA -0.252 56.290 56.400 0.235 0.000 0.927 31 E CB 0.253 30.107 29.700 0.257 0.000 1.012 31 E HN 0.175 nan 8.360 nan 0.000 0.482 32 D N 0.288 120.759 120.400 0.118 0.000 2.264 32 D HA 0.099 4.739 4.640 -0.001 0.000 0.250 32 D C -0.460 175.853 176.300 0.022 0.000 1.113 32 D CA 0.011 54.073 54.000 0.104 0.000 0.871 32 D CB 0.518 41.370 40.800 0.087 0.000 1.167 32 D HN -0.038 nan 8.370 nan 0.000 0.447 33 Y N 1.184 121.487 120.300 0.005 0.000 2.326 33 Y HA 0.196 4.745 4.550 -0.001 0.000 0.333 33 Y C 1.376 177.280 175.900 0.008 0.000 1.240 33 Y CA -0.032 58.063 58.100 -0.008 0.000 1.365 33 Y CB 0.679 39.128 38.460 -0.019 0.000 1.289 33 Y HN 0.121 nan 8.280 nan 0.000 0.548 34 R N 2.027 122.591 120.500 0.107 0.000 2.822 34 R HA 0.201 4.540 4.340 -0.001 0.000 0.277 34 R C -2.451 173.917 176.300 0.114 0.000 1.102 34 R CA -1.337 54.814 56.100 0.085 0.000 1.207 34 R CB -0.687 29.647 30.300 0.058 0.000 1.139 34 R HN 0.373 nan 8.270 nan 0.000 0.557 35 P HA 0.004 nan 4.420 nan 0.000 0.265 35 P C -0.690 176.651 177.300 0.068 0.000 1.193 35 P CA 0.648 63.786 63.100 0.064 0.000 0.765 35 P CB 0.363 32.090 31.700 0.045 0.000 0.823 36 I N 2.535 123.136 120.570 0.053 0.000 2.412 36 I HA 0.348 4.518 4.170 -0.001 0.000 0.296 36 I C 0.562 176.692 176.117 0.022 0.000 0.987 36 I CA -0.480 60.842 61.300 0.037 0.000 1.180 36 I CB 1.455 39.456 38.000 0.001 0.000 1.340 36 I HN 0.226 nan 8.210 nan 0.000 0.455 37 E N 6.464 126.677 120.200 0.023 0.000 2.224 37 E HA 0.583 4.933 4.350 -0.001 0.000 0.265 37 E C -1.182 175.426 176.600 0.014 0.000 0.878 37 E CA -0.574 55.836 56.400 0.017 0.000 0.759 37 E CB 2.805 32.518 29.700 0.022 0.000 1.164 37 E HN 0.463 nan 8.360 nan 0.000 0.414 38 I N 2.279 122.853 120.570 0.006 0.000 2.406 38 I HA 0.369 4.538 4.170 -0.001 0.000 0.290 38 I C -0.279 175.842 176.117 0.006 0.000 0.999 38 I CA -0.517 60.786 61.300 0.004 0.000 1.124 38 I CB 1.738 39.734 38.000 -0.006 0.000 1.289 38 I HN 0.375 nan 8.210 nan 0.000 0.441 39 E N 5.204 125.410 120.200 0.010 0.000 2.281 39 E HA 0.440 4.790 4.350 -0.001 0.000 0.266 39 E C -1.733 174.873 176.600 0.010 0.000 0.893 39 E CA -0.422 55.983 56.400 0.010 0.000 0.798 39 E CB 3.137 32.844 29.700 0.012 0.000 1.245 39 E HN 0.294 nan 8.360 nan 0.000 0.410 40 V N 1.953 121.871 119.914 0.007 0.000 2.630 40 V HA 0.541 4.661 4.120 -0.001 0.000 0.305 40 V C 0.944 177.042 176.094 0.007 0.000 1.046 40 V CA 0.812 63.116 62.300 0.007 0.000 0.934 40 V CB 1.661 33.487 31.823 0.004 0.000 1.003 40 V HN 1.001 nan 8.190 nan 0.000 0.451 41 G N 3.047 111.851 108.800 0.007 0.000 2.147 41 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.244 41 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.244 41 G C 0.559 175.462 174.900 0.005 0.000 1.005 41 G CA 0.752 45.855 45.100 0.005 0.000 0.713 41 G HN 1.442 nan 8.290 nan 0.000 0.515 42 V N -2.313 117.605 119.914 0.006 0.000 2.719 42 V HA 0.324 4.444 4.120 -0.001 0.000 0.252 42 V C 1.337 177.433 176.094 0.003 0.000 1.065 42 V CA 0.875 63.179 62.300 0.007 0.000 1.086 42 V CB -0.166 31.664 31.823 0.011 0.000 0.700 42 V HN 0.339 nan 8.190 nan 0.000 0.467 43 I N 3.612 124.182 120.570 0.000 0.000 2.276 43 I HA 0.247 4.417 4.170 -0.001 0.000 0.290 43 I C 1.627 177.740 176.117 -0.006 0.000 1.109 43 I CA -0.307 60.989 61.300 -0.007 0.000 1.229 43 I CB 0.347 38.338 38.000 -0.015 0.000 1.452 43 I HN 0.515 nan 8.210 nan 0.000 0.497 44 E N 5.500 125.697 120.200 -0.005 0.000 2.347 44 E HA -0.143 4.207 4.350 -0.001 0.000 0.196 44 E C 0.887 177.484 176.600 -0.005 0.000 1.008 44 E CA 0.848 57.246 56.400 -0.004 0.000 0.852 44 E CB 0.166 29.864 29.700 -0.002 0.000 0.783 44 E HN 0.530 nan 8.360 nan 0.000 0.505 45 K N 0.724 121.118 120.400 -0.010 0.000 2.305 45 K HA 0.186 4.505 4.320 -0.001 0.000 0.199 45 K C 1.074 177.667 176.600 -0.012 0.000 1.047 45 K CA 0.424 56.704 56.287 -0.012 0.000 0.976 45 K CB 0.303 32.792 32.500 -0.018 0.000 0.765 45 K HN 0.114 nan 8.250 nan 0.000 0.474 46 A N 1.312 124.125 122.820 -0.012 0.000 2.386 46 A HA 0.021 4.341 4.320 -0.001 0.000 0.246 46 A C 0.672 178.258 177.584 0.003 0.000 1.089 46 A CA -0.117 51.916 52.037 -0.006 0.000 0.790 46 A CB 0.354 19.351 19.000 -0.006 0.000 1.042 46 A HN 0.082 nan 8.150 nan 0.000 0.497 47 E N -0.116 120.091 120.200 0.011 0.000 2.107 47 E HA 0.217 4.567 4.350 -0.001 0.000 0.191 47 E C 0.928 177.536 176.600 0.013 0.000 0.982 47 E CA 1.535 57.944 56.400 0.015 0.000 0.809 47 E CB 0.013 29.727 29.700 0.024 0.000 0.756 47 E HN 0.842 nan 8.360 nan 0.000 0.459 48 G N -1.203 107.606 108.800 0.015 0.000 2.692 48 G HA2 0.573 4.532 3.960 -0.001 0.000 0.291 48 G HA3 0.573 4.532 3.960 -0.001 0.000 0.291 48 G C -1.148 173.759 174.900 0.013 0.000 1.423 48 G CA -0.158 44.950 45.100 0.013 0.000 0.843 48 G HN 0.158 nan 8.290 nan 0.000 0.486 49 S N -1.572 114.135 115.700 0.011 0.000 2.595 49 S HA 0.906 5.375 4.470 -0.001 0.000 0.270 49 S C -0.961 173.647 174.600 0.013 0.000 1.145 49 S CA -0.152 58.056 58.200 0.012 0.000 0.825 49 S CB 1.533 64.738 63.200 0.008 0.000 1.107 49 S HN 2.499 nan 8.310 nan 0.000 0.461 50 A N 0.776 123.606 122.820 0.017 0.000 2.480 50 A HA 0.681 5.001 4.320 -0.001 0.000 0.289 50 A C -1.608 175.990 177.584 0.024 0.000 1.044 50 A CA -0.529 51.518 52.037 0.017 0.000 0.761 50 A CB 1.300 20.308 19.000 0.014 0.000 1.289 50 A HN 1.332 nan 8.150 nan 0.000 0.401 51 L N 3.556 124.793 121.223 0.024 0.000 2.261 51 L HA 0.634 4.974 4.340 -0.001 0.000 0.289 51 L C -0.792 176.095 176.870 0.028 0.000 1.059 51 L CA -0.069 54.790 54.840 0.031 0.000 0.816 51 L CB 1.117 43.194 42.059 0.030 0.000 1.191 51 L HN 0.448 nan 8.230 nan 0.000 0.431 52 V N 5.616 125.549 119.914 0.033 0.000 2.435 52 V HA 0.465 4.585 4.120 -0.001 0.000 0.290 52 V C -0.174 175.945 176.094 0.042 0.000 1.030 52 V CA -0.812 61.507 62.300 0.031 0.000 0.881 52 V CB 1.652 33.490 31.823 0.026 0.000 0.983 52 V HN 0.640 nan 8.190 nan 0.000 0.445 53 K N 5.105 125.530 120.400 0.041 0.000 2.307 53 K HA 0.576 4.895 4.320 -0.001 0.000 0.263 53 K C -1.413 175.223 176.600 0.060 0.000 0.973 53 K CA -0.744 55.573 56.287 0.050 0.000 0.846 53 K CB 1.880 34.405 32.500 0.043 0.000 1.100 53 K HN 0.332 nan 8.250 nan 0.000 0.438 54 L N 3.382 124.651 121.223 0.076 0.000 2.314 54 L HA 0.244 4.584 4.340 -0.001 0.000 0.275 54 L C 0.993 177.910 176.870 0.079 0.000 1.068 54 L CA 0.773 55.673 54.840 0.101 0.000 0.894 54 L CB 0.439 42.575 42.059 0.128 0.000 1.275 54 L HN 1.017 nan 8.230 nan 0.000 0.432 55 G N 2.531 111.372 108.800 0.069 0.000 2.596 55 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.304 55 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.304 55 G C 0.967 175.893 174.900 0.043 0.000 1.189 55 G CA 0.407 45.536 45.100 0.049 0.000 0.986 55 G HN 0.437 nan 8.290 nan 0.000 0.548 56 S N 0.843 116.564 115.700 0.036 0.000 2.575 56 S HA 0.301 4.771 4.470 -0.001 0.000 0.215 56 S C 0.994 175.623 174.600 0.048 0.000 0.966 56 S CA 1.034 59.254 58.200 0.033 0.000 0.911 56 S CB 0.210 63.420 63.200 0.016 0.000 0.780 56 S HN 0.769 nan 8.310 nan 0.000 0.514 57 T N 3.660 118.254 114.554 0.066 0.000 2.834 57 T HA 0.189 4.538 4.350 -0.001 0.000 0.298 57 T C -0.156 174.594 174.700 0.084 0.000 0.966 57 T CA 0.374 62.532 62.100 0.097 0.000 1.141 57 T CB 0.374 69.313 68.868 0.119 0.000 0.905 57 T HN 0.273 nan 8.240 nan 0.000 0.535 58 Q N 1.984 121.837 119.800 0.088 0.000 2.304 58 Q HA 0.623 4.963 4.340 -0.001 0.000 0.270 58 Q C -1.102 174.946 176.000 0.079 0.000 1.035 58 Q CA -0.895 54.953 55.803 0.074 0.000 0.781 58 Q CB 2.778 31.556 28.738 0.067 0.000 1.261 58 Q HN 0.545 nan 8.270 nan 0.000 0.444 59 V N 2.269 122.223 119.914 0.067 0.000 2.623 59 V HA 0.554 4.674 4.120 -0.001 0.000 0.304 59 V C -1.453 174.681 176.094 0.067 0.000 1.054 59 V CA -0.742 61.598 62.300 0.067 0.000 0.882 59 V CB 1.701 33.555 31.823 0.052 0.000 1.002 59 V HN 0.783 nan 8.190 nan 0.000 0.424 60 L N 5.855 127.132 121.223 0.089 0.000 2.312 60 L HA 0.712 5.051 4.340 -0.001 0.000 0.281 60 L C -0.674 176.245 176.870 0.082 0.000 1.070 60 L CA -0.515 54.374 54.840 0.082 0.000 0.805 60 L CB 1.819 43.937 42.059 0.098 0.000 1.174 60 L HN 0.670 nan 8.230 nan 0.000 0.434 61 V N 2.816 122.762 119.914 0.053 0.000 2.680 61 V HA 0.710 4.830 4.120 -0.001 0.000 0.309 61 V C 0.225 176.339 176.094 0.032 0.000 1.052 61 V CA -0.535 61.793 62.300 0.047 0.000 0.908 61 V CB 1.901 33.745 31.823 0.036 0.000 1.001 61 V HN 0.872 nan 8.190 nan 0.000 0.431 62 G N 4.214 113.032 108.800 0.030 0.000 2.590 62 G HA2 0.682 4.642 3.960 -0.001 0.000 0.310 62 G HA3 0.682 4.642 3.960 -0.001 0.000 0.310 62 G C -1.262 173.660 174.900 0.037 0.000 1.347 62 G CA -0.456 44.654 45.100 0.017 0.000 0.963 62 G HN 0.389 nan 8.290 nan 0.000 0.494 63 I N 1.894 122.487 120.570 0.037 0.000 2.339 63 I HA 0.425 4.594 4.170 -0.001 0.000 0.290 63 I C -0.035 176.118 176.117 0.060 0.000 0.994 63 I CA -0.819 60.516 61.300 0.058 0.000 1.191 63 I CB 1.343 39.367 38.000 0.041 0.000 1.343 63 I HN 0.254 nan 8.210 nan 0.000 0.458 64 K N 4.469 124.933 120.400 0.105 0.000 2.324 64 K HA 0.643 4.962 4.320 -0.001 0.000 0.253 64 K C -0.285 176.434 176.600 0.199 0.000 0.932 64 K CA -0.544 55.801 56.287 0.098 0.000 0.799 64 K CB 2.952 35.465 32.500 0.022 0.000 1.154 64 K HN 0.739 nan 8.250 nan 0.000 0.425 65 T N -1.896 112.743 114.554 0.142 0.000 2.893 65 T HA 0.575 4.925 4.350 -0.001 0.000 0.291 65 T C -0.350 174.431 174.700 0.136 0.000 1.028 65 T CA -0.665 61.525 62.100 0.150 0.000 0.995 65 T CB 1.974 70.883 68.868 0.069 0.000 1.051 65 T HN 0.365 nan 8.240 nan 0.000 0.470 66 S N 0.772 116.563 115.700 0.152 0.000 2.806 66 S HA 0.794 5.264 4.470 -0.001 0.000 0.306 66 S C -1.549 173.084 174.600 0.055 0.000 1.167 66 S CA -0.980 57.284 58.200 0.106 0.000 0.847 66 S CB 0.996 64.289 63.200 0.155 0.000 1.216 66 S HN 0.754 nan 8.310 nan 0.000 0.532 67 L N 1.490 122.732 121.223 0.032 0.000 2.322 67 L HA 0.794 5.134 4.340 -0.001 0.000 0.281 67 L C 0.538 177.402 176.870 -0.010 0.000 1.014 67 L CA -0.442 54.398 54.840 0.001 0.000 0.815 67 L CB 1.614 43.673 42.059 0.001 0.000 1.247 67 L HN 0.826 nan 8.230 nan 0.000 0.421 68 G N 1.686 110.458 108.800 -0.047 0.000 2.827 68 G HA2 0.457 4.416 3.960 -0.001 0.000 0.296 68 G HA3 0.457 4.416 3.960 -0.001 0.000 0.296 68 G C -1.484 173.353 174.900 -0.106 0.000 1.362 68 G CA -0.572 44.487 45.100 -0.069 0.000 0.809 68 G HN 0.496 nan 8.290 nan 0.000 0.522 69 E N 1.301 121.424 120.200 -0.129 0.000 2.331 69 E HA 0.295 4.645 4.350 -0.001 0.000 0.272 69 E C -1.968 174.493 176.600 -0.232 0.000 1.036 69 E CA -1.305 55.009 56.400 -0.143 0.000 0.864 69 E CB 1.490 31.120 29.700 -0.117 0.000 1.035 69 E HN 0.240 nan 8.360 nan 0.000 0.408 70 P HA 0.043 nan 4.420 nan 0.000 0.277 70 P C -0.625 176.526 177.300 -0.247 0.000 1.276 70 P CA -0.243 62.716 63.100 -0.234 0.000 0.788 70 P CB 0.435 32.079 31.700 -0.093 0.000 1.114 71 F N 0.052 119.981 119.950 -0.035 0.000 2.459 71 F HA 0.155 4.682 4.527 -0.000 0.000 0.346 71 F C -0.623 175.162 175.800 -0.025 0.000 1.128 71 F CA -1.540 56.443 58.000 -0.029 0.000 1.268 71 F CB -0.651 38.330 39.000 -0.031 0.000 1.161 71 F HN 0.296 nan 8.300 nan 0.000 0.583 72 P HA -0.206 nan 4.420 nan 0.000 0.216 72 P C 0.883 178.224 177.300 0.069 0.000 1.150 72 P CA 1.721 64.870 63.100 0.081 0.000 0.843 72 P CB -0.033 31.705 31.700 0.064 0.000 0.787 73 D N 0.187 120.637 120.400 0.083 0.000 2.149 73 D HA -0.117 4.523 4.640 -0.001 0.000 0.198 73 D C 0.945 177.272 176.300 0.046 0.000 0.990 73 D CA 1.652 55.680 54.000 0.046 0.000 0.839 73 D CB -1.328 39.482 40.800 0.017 0.000 0.948 73 D HN 0.296 nan 8.370 nan 0.000 0.460 74 T N -2.298 112.305 114.554 0.081 0.000 3.466 74 T HA 0.299 4.648 4.350 -0.001 0.000 0.297 74 T C -2.123 172.603 174.700 0.043 0.000 1.640 74 T CA -1.436 60.702 62.100 0.062 0.000 1.631 74 T CB 1.684 70.604 68.868 0.087 0.000 0.928 74 T HN -0.142 nan 8.240 nan 0.000 0.688 75 P HA -0.011 nan 4.420 nan 0.000 0.231 75 P C 0.421 177.710 177.300 -0.019 0.000 1.158 75 P CA 0.646 63.742 63.100 -0.008 0.000 0.763 75 P CB 0.135 31.827 31.700 -0.013 0.000 0.805 76 N N -0.783 117.912 118.700 -0.008 0.000 2.234 76 N HA 0.221 4.961 4.740 -0.001 0.000 0.227 76 N C 0.366 175.868 175.510 -0.013 0.000 1.151 76 N CA 0.191 53.232 53.050 -0.016 0.000 0.865 76 N CB 0.459 38.938 38.487 -0.013 0.000 1.066 76 N HN 0.282 nan 8.380 nan 0.000 0.515 77 M N -0.432 119.164 119.600 -0.006 0.000 2.518 77 M HA 0.417 4.897 4.480 -0.001 0.000 0.300 77 M C 0.622 176.912 176.300 -0.016 0.000 1.175 77 M CA -0.793 54.505 55.300 -0.003 0.000 0.890 77 M CB 2.569 35.181 32.600 0.020 0.000 1.710 77 M HN -0.117 nan 8.290 nan 0.000 0.453 78 G N 0.888 109.672 108.800 -0.027 0.000 2.588 78 G HA2 0.537 4.497 3.960 -0.001 0.000 0.278 78 G HA3 0.537 4.497 3.960 -0.001 0.000 0.278 78 G C -0.861 174.012 174.900 -0.045 0.000 1.307 78 G CA -0.480 44.589 45.100 -0.052 0.000 1.016 78 G HN 0.507 nan 8.290 nan 0.000 0.503 79 V N 0.585 120.440 119.914 -0.097 0.000 2.513 79 V HA 0.608 4.728 4.120 -0.001 0.000 0.299 79 V C 0.096 176.119 176.094 -0.119 0.000 1.035 79 V CA -0.537 61.706 62.300 -0.094 0.000 0.889 79 V CB 1.588 33.252 31.823 -0.265 0.000 0.988 79 V HN 0.760 nan 8.190 nan 0.000 0.440 80 M N 3.932 123.494 119.600 -0.064 0.000 2.327 80 M HA 0.605 5.085 4.480 -0.001 0.000 0.298 80 M C -1.129 175.117 176.300 -0.090 0.000 1.065 80 M CA -0.106 55.133 55.300 -0.102 0.000 0.916 80 M CB 2.127 34.697 32.600 -0.051 0.000 1.630 80 M HN 0.764 nan 8.290 nan 0.000 0.442 81 T N 2.856 117.316 114.554 -0.156 0.000 2.921 81 T HA 0.652 5.001 4.350 -0.001 0.000 0.297 81 T C -1.298 173.395 174.700 -0.011 0.000 1.013 81 T CA -0.217 61.833 62.100 -0.083 0.000 0.990 81 T CB 1.451 70.246 68.868 -0.122 0.000 1.023 81 T HN 0.738 nan 8.240 nan 0.000 0.447 82 T N 5.533 120.099 114.554 0.019 0.000 2.812 82 T HA 0.516 4.866 4.350 -0.001 0.000 0.282 82 T C -0.678 174.049 174.700 0.044 0.000 0.990 82 T CA -0.818 61.303 62.100 0.034 0.000 0.960 82 T CB 0.813 69.688 68.868 0.011 0.000 0.948 82 T HN 0.631 nan 8.240 nan 0.000 0.438 83 N N 2.354 121.090 118.700 0.060 0.000 2.295 83 N HA 0.448 5.188 4.740 -0.001 0.000 0.293 83 N C -1.493 174.036 175.510 0.031 0.000 1.040 83 N CA -0.422 52.657 53.050 0.048 0.000 0.840 83 N CB 2.126 40.659 38.487 0.077 0.000 1.468 83 N HN 0.262 nan 8.380 nan 0.000 0.478 84 V N 3.113 123.024 119.914 -0.006 0.000 2.347 84 V HA 0.277 4.396 4.120 -0.001 0.000 0.280 84 V C -0.176 175.874 176.094 -0.074 0.000 1.021 84 V CA -0.632 61.643 62.300 -0.041 0.000 0.847 84 V CB 1.216 32.991 31.823 -0.079 0.000 0.990 84 V HN 0.550 nan 8.190 nan 0.000 0.444 85 E N 4.481 124.641 120.200 -0.066 0.000 2.146 85 E HA 0.311 4.660 4.350 -0.001 0.000 0.282 85 E C -0.876 175.545 176.600 -0.298 0.000 0.989 85 E CA -0.807 55.508 56.400 -0.143 0.000 0.799 85 E CB 1.973 31.633 29.700 -0.067 0.000 1.088 85 E HN 0.295 nan 8.360 nan 0.000 0.397 86 L N 4.567 125.539 121.223 -0.419 0.000 2.352 86 L HA 0.105 4.444 4.340 -0.001 0.000 0.272 86 L C -0.060 176.525 176.870 -0.476 0.000 1.109 86 L CA -0.610 53.736 54.840 -0.822 0.000 0.952 86 L CB 0.091 41.371 42.059 -1.299 0.000 1.314 86 L HN 0.213 nan 8.230 nan 0.000 0.427 87 V N 2.385 122.169 119.914 -0.217 0.000 2.686 87 V HA 0.299 4.418 4.120 -0.001 0.000 0.295 87 V C -1.509 174.671 176.094 0.145 0.000 1.055 87 V CA -1.288 60.958 62.300 -0.091 0.000 1.050 87 V CB 0.531 32.215 31.823 -0.232 0.000 0.984 87 V HN 0.446 nan 8.190 nan 0.000 0.482 88 P HA -0.124 nan 4.420 nan 0.000 0.221 88 P C 1.466 178.842 177.300 0.128 0.000 1.145 88 P CA 0.988 64.187 63.100 0.164 0.000 0.795 88 P CB -0.045 31.708 31.700 0.089 0.000 0.775 89 L N -2.426 118.856 121.223 0.097 0.000 2.217 89 L HA 0.161 4.500 4.340 -0.001 0.000 0.211 89 L C 2.052 178.957 176.870 0.059 0.000 1.107 89 L CA 1.769 56.646 54.840 0.061 0.000 0.783 89 L CB -2.102 39.987 42.059 0.051 0.000 0.919 89 L HN -0.170 nan 8.230 nan 0.000 0.442 90 A N -1.029 121.869 122.820 0.129 0.000 2.067 90 A HA 0.209 4.529 4.320 -0.001 0.000 0.219 90 A C 1.303 178.822 177.584 -0.108 0.000 1.158 90 A CA 0.995 53.111 52.037 0.131 0.000 0.661 90 A CB -0.427 18.807 19.000 0.389 0.000 0.801 90 A HN 0.565 nan 8.150 nan 0.000 0.452 91 S N -2.354 113.186 115.700 -0.267 0.000 2.556 91 S HA 0.429 4.899 4.470 -0.001 0.000 0.280 91 S C -2.773 171.653 174.600 -0.289 0.000 1.141 91 S CA -0.471 57.424 58.200 -0.508 0.000 0.883 91 S CB 1.545 63.957 63.200 -1.312 0.000 1.103 91 S HN -0.049 nan 8.310 nan 0.000 0.453 92 P HA 0.030 nan 4.420 nan 0.000 0.234 92 P C 1.154 178.412 177.300 -0.070 0.000 1.167 92 P CA 1.048 64.090 63.100 -0.096 0.000 0.763 92 P CB -0.465 31.187 31.700 -0.081 0.000 0.835 93 T N -4.960 109.514 114.554 -0.133 0.000 3.081 93 T HA 0.122 4.471 4.350 -0.001 0.000 0.250 93 T C 0.446 175.255 174.700 0.182 0.000 1.100 93 T CA -0.256 61.836 62.100 -0.013 0.000 1.038 93 T CB -0.826 68.033 68.868 -0.015 0.000 0.962 93 T HN -0.029 nan 8.240 nan 0.000 0.516 94 F N 2.035 122.006 119.950 0.035 0.000 2.404 94 F HA 0.466 4.993 4.527 -0.001 0.000 0.358 94 F C 0.708 176.512 175.800 0.006 0.000 1.120 94 F CA -1.270 56.740 58.000 0.017 0.000 1.144 94 F CB 0.864 39.868 39.000 0.007 0.000 1.133 94 F HN 0.087 nan 8.300 nan 0.000 0.495 95 E N 4.687 124.998 120.200 0.184 0.000 2.202 95 E HA 0.316 4.666 4.350 -0.001 0.000 0.272 95 E C -2.224 174.413 176.600 0.061 0.000 0.951 95 E CA -2.152 54.307 56.400 0.099 0.000 0.813 95 E CB 1.562 31.305 29.700 0.071 0.000 1.151 95 E HN 0.289 nan 8.360 nan 0.000 0.398 96 P HA 0.202 nan 4.420 nan 0.000 0.268 96 P C -0.153 177.157 177.300 0.016 0.000 1.205 96 P CA 0.047 63.163 63.100 0.027 0.000 0.771 96 P CB 0.854 32.570 31.700 0.026 0.000 0.858 97 G N 2.044 110.847 108.800 0.005 0.000 2.352 97 G HA2 0.230 4.190 3.960 -0.001 0.000 0.283 97 G HA3 0.230 4.190 3.960 -0.001 0.000 0.283 97 G C -3.109 171.787 174.900 -0.007 0.000 1.308 97 G CA -0.876 44.225 45.100 0.002 0.000 0.892 97 G HN 0.554 nan 8.290 nan 0.000 0.504 98 P HA 0.367 nan 4.420 nan 0.000 0.268 98 P C -2.535 174.752 177.300 -0.021 0.000 1.208 98 P CA -0.545 62.550 63.100 -0.008 0.000 0.777 98 P CB -0.591 31.107 31.700 -0.002 0.000 0.875 99 P HA -0.060 nan 4.420 nan 0.000 0.261 99 P C 0.193 177.469 177.300 -0.041 0.000 1.165 99 P CA 0.641 63.711 63.100 -0.049 0.000 0.759 99 P CB 0.234 31.909 31.700 -0.041 0.000 0.772 100 D N 2.144 122.512 120.400 -0.054 0.000 2.451 100 D HA 0.001 4.641 4.640 -0.001 0.000 0.259 100 D C 1.021 177.301 176.300 -0.034 0.000 1.201 100 D CA -0.471 53.510 54.000 -0.031 0.000 1.028 100 D CB 0.616 41.405 40.800 -0.020 0.000 1.095 100 D HN 0.529 nan 8.370 nan 0.000 0.539 101 E N 0.251 120.441 120.200 -0.016 0.000 2.153 101 E HA -0.235 4.114 4.350 -0.001 0.000 0.194 101 E C 1.828 178.416 176.600 -0.020 0.000 0.988 101 E CA 0.764 57.156 56.400 -0.013 0.000 0.811 101 E CB -0.242 29.457 29.700 -0.000 0.000 0.746 101 E HN 0.378 nan 8.360 nan 0.000 0.466 102 R N 0.862 121.349 120.500 -0.022 0.000 2.096 102 R HA -0.062 4.278 4.340 -0.001 0.000 0.235 102 R C 2.501 178.756 176.300 -0.075 0.000 1.127 102 R CA 1.474 57.555 56.100 -0.032 0.000 0.968 102 R CB -0.386 29.907 30.300 -0.011 0.000 0.861 102 R HN 0.298 nan 8.270 nan 0.000 0.440 103 A N 1.117 123.873 122.820 -0.106 0.000 1.872 103 A HA -0.068 4.252 4.320 -0.001 0.000 0.214 103 A C 2.172 179.709 177.584 -0.078 0.000 1.187 103 A CA 0.953 52.911 52.037 -0.132 0.000 0.614 103 A CB -0.400 18.506 19.000 -0.157 0.000 0.826 103 A HN 0.145 nan 8.150 nan 0.000 0.442 104 I N -0.234 120.304 120.570 -0.055 0.000 2.163 104 I HA -0.291 3.879 4.170 -0.001 0.000 0.243 104 I C 2.623 178.722 176.117 -0.029 0.000 1.085 104 I CA 1.981 63.261 61.300 -0.034 0.000 1.347 104 I CB -0.286 37.700 38.000 -0.025 0.000 1.044 104 I HN 0.588 nan 8.210 nan 0.000 0.408 105 E N 1.302 121.486 120.200 -0.027 0.000 2.150 105 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 105 E C 2.327 178.913 176.600 -0.023 0.000 0.985 105 E CA 0.948 57.336 56.400 -0.020 0.000 0.814 105 E CB 0.015 29.708 29.700 -0.011 0.000 0.752 105 E HN 0.475 nan 8.360 nan 0.000 0.466 106 L N 0.601 121.804 121.223 -0.035 0.000 2.027 106 L HA -0.122 4.218 4.340 -0.001 0.000 0.206 106 L C 2.776 179.628 176.870 -0.030 0.000 1.074 106 L CA 1.129 55.948 54.840 -0.036 0.000 0.745 106 L CB -0.537 41.487 42.059 -0.058 0.000 0.898 106 L HN 0.203 nan 8.230 nan 0.000 0.433 107 A N 0.407 123.208 122.820 -0.032 0.000 1.873 107 A HA -0.239 4.081 4.320 -0.001 0.000 0.218 107 A C 2.384 179.958 177.584 -0.017 0.000 1.193 107 A CA 1.851 53.875 52.037 -0.020 0.000 0.629 107 A CB -0.572 18.418 19.000 -0.016 0.000 0.826 107 A HN 0.359 nan 8.150 nan 0.000 0.447 108 R N -0.731 119.758 120.500 -0.019 0.000 2.075 108 R HA -0.063 4.276 4.340 -0.001 0.000 0.232 108 R C 1.983 178.272 176.300 -0.019 0.000 1.126 108 R CA 1.454 57.543 56.100 -0.019 0.000 0.963 108 R CB -0.727 29.560 30.300 -0.021 0.000 0.858 108 R HN 0.416 nan 8.270 nan 0.000 0.435 109 V N 1.519 121.422 119.914 -0.018 0.000 2.515 109 V HA -0.185 3.935 4.120 -0.001 0.000 0.250 109 V C 2.307 178.390 176.094 -0.017 0.000 1.058 109 V CA 1.263 63.553 62.300 -0.017 0.000 1.064 109 V CB -0.363 31.452 31.823 -0.014 0.000 0.675 109 V HN 0.204 nan 8.190 nan 0.000 0.461 110 I N 0.141 120.702 120.570 -0.016 0.000 2.233 110 I HA -0.160 4.010 4.170 -0.001 0.000 0.243 110 I C 2.468 178.576 176.117 -0.014 0.000 1.093 110 I CA 1.547 62.839 61.300 -0.014 0.000 1.380 110 I CB -1.277 36.717 38.000 -0.010 0.000 1.067 110 I HN 0.422 nan 8.210 nan 0.000 0.413 111 D N 1.459 121.850 120.400 -0.014 0.000 2.126 111 D HA -0.254 4.386 4.640 -0.001 0.000 0.190 111 D C 2.231 178.519 176.300 -0.019 0.000 1.001 111 D CA 1.613 55.604 54.000 -0.015 0.000 0.841 111 D CB 0.073 40.863 40.800 -0.016 0.000 0.949 111 D HN 0.298 nan 8.370 nan 0.000 0.446 112 R N -0.039 120.449 120.500 -0.021 0.000 2.091 112 R HA -0.112 4.227 4.340 -0.001 0.000 0.238 112 R C 2.583 178.870 176.300 -0.020 0.000 1.136 112 R CA 1.164 57.251 56.100 -0.022 0.000 0.959 112 R CB -0.705 29.582 30.300 -0.022 0.000 0.856 112 R HN 0.262 nan 8.270 nan 0.000 0.437 113 G N 1.465 110.253 108.800 -0.021 0.000 2.491 113 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.218 113 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.218 113 G C 1.464 176.352 174.900 -0.020 0.000 1.180 113 G CA 0.888 45.975 45.100 -0.023 0.000 0.774 113 G HN 0.179 nan 8.290 nan 0.000 0.562 114 I N -0.144 120.415 120.570 -0.018 0.000 2.193 114 I HA -0.056 4.113 4.170 -0.001 0.000 0.240 114 I C 2.821 178.927 176.117 -0.018 0.000 1.084 114 I CA 1.108 62.398 61.300 -0.017 0.000 1.365 114 I CB -0.298 37.693 38.000 -0.014 0.000 1.064 114 I HN 0.094 nan 8.210 nan 0.000 0.410 115 R N 1.019 121.508 120.500 -0.019 0.000 2.096 115 R HA -0.206 4.134 4.340 -0.001 0.000 0.240 115 R C 1.955 178.242 176.300 -0.021 0.000 1.139 115 R CA 1.728 57.816 56.100 -0.020 0.000 0.952 115 R CB -0.055 30.232 30.300 -0.022 0.000 0.854 115 R HN 0.301 nan 8.270 nan 0.000 0.436 116 E N -0.103 120.085 120.200 -0.020 0.000 2.435 116 E HA -0.036 4.313 4.350 -0.001 0.000 0.195 116 E C 1.467 178.055 176.600 -0.020 0.000 1.029 116 E CA 0.898 57.287 56.400 -0.019 0.000 0.865 116 E CB 0.525 30.216 29.700 -0.015 0.000 0.833 116 E HN 0.441 nan 8.360 nan 0.000 0.510 117 S N 0.609 116.297 115.700 -0.020 0.000 2.593 117 S HA 0.045 4.514 4.470 -0.001 0.000 0.217 117 S C 0.666 175.246 174.600 -0.033 0.000 0.966 117 S CA -0.303 57.882 58.200 -0.025 0.000 0.914 117 S CB 0.071 63.262 63.200 -0.014 0.000 0.776 117 S HN -0.104 nan 8.310 nan 0.000 0.523 118 K N 0.514 120.897 120.400 -0.029 0.000 2.975 118 K HA -0.224 4.096 4.320 -0.001 0.000 0.257 118 K C 1.045 177.632 176.600 -0.022 0.000 1.005 118 K CA 0.780 57.051 56.287 -0.026 0.000 0.738 118 K CB -2.648 29.833 32.500 -0.031 0.000 1.236 118 K HN 0.617 nan 8.250 nan 0.000 0.483 119 A N -0.034 122.775 122.820 -0.019 0.000 1.978 119 A HA -0.068 4.252 4.320 -0.001 0.000 0.220 119 A C 1.105 178.681 177.584 -0.013 0.000 1.170 119 A CA 0.974 53.002 52.037 -0.015 0.000 0.636 119 A CB 0.121 19.113 19.000 -0.013 0.000 0.810 119 A HN 0.342 nan 8.150 nan 0.000 0.448 120 L N 1.110 122.324 121.223 -0.015 0.000 2.276 120 L HA 0.259 4.598 4.340 -0.001 0.000 0.286 120 L C -0.928 175.932 176.870 -0.016 0.000 1.024 120 L CA -0.524 54.307 54.840 -0.014 0.000 0.826 120 L CB 0.946 42.996 42.059 -0.016 0.000 1.211 120 L HN 0.249 nan 8.230 nan 0.000 0.422 121 N N 5.328 124.019 118.700 -0.015 0.000 2.415 121 N HA 0.107 4.847 4.740 -0.001 0.000 0.250 121 N C 0.907 176.407 175.510 -0.016 0.000 1.127 121 N CA -0.101 52.940 53.050 -0.016 0.000 0.945 121 N CB 0.929 39.407 38.487 -0.015 0.000 1.196 121 N HN 0.687 nan 8.380 nan 0.000 0.499 122 L N 2.587 123.801 121.223 -0.015 0.000 2.291 122 L HA -0.053 4.287 4.340 -0.001 0.000 0.214 122 L C 1.540 178.400 176.870 -0.015 0.000 1.120 122 L CA 0.876 55.707 54.840 -0.015 0.000 0.799 122 L CB -0.055 42.000 42.059 -0.006 0.000 0.925 122 L HN 0.529 nan 8.230 nan 0.000 0.446 123 E N 0.373 120.565 120.200 -0.014 0.000 2.418 123 E HA -0.125 4.225 4.350 -0.001 0.000 0.197 123 E C 1.073 177.664 176.600 -0.016 0.000 1.026 123 E CA 0.557 56.949 56.400 -0.014 0.000 0.862 123 E CB 0.107 29.799 29.700 -0.013 0.000 0.799 123 E HN 0.392 nan 8.360 nan 0.000 0.518 124 K N -0.021 120.370 120.400 -0.015 0.000 2.570 124 K HA 0.274 4.593 4.320 -0.001 0.000 0.210 124 K C 0.625 177.216 176.600 -0.015 0.000 1.048 124 K CA -0.047 56.231 56.287 -0.014 0.000 1.167 124 K CB 0.483 32.976 32.500 -0.011 0.000 0.892 124 K HN 0.034 nan 8.250 nan 0.000 0.480 125 M N 0.612 120.200 119.600 -0.021 0.000 2.410 125 M HA 0.121 4.600 4.480 -0.001 0.000 0.376 125 M C -0.631 175.649 176.300 -0.033 0.000 1.051 125 M CA -0.108 55.177 55.300 -0.025 0.000 0.949 125 M CB 1.595 34.177 32.600 -0.029 0.000 1.577 125 M HN -0.194 nan 8.290 nan 0.000 0.560 126 V N 1.524 121.418 119.914 -0.033 0.000 2.649 126 V HA 0.194 4.314 4.120 -0.001 0.000 0.292 126 V C 0.951 177.018 176.094 -0.045 0.000 1.055 126 V CA -0.036 62.237 62.300 -0.045 0.000 1.023 126 V CB 1.459 33.255 31.823 -0.044 0.000 0.992 126 V HN 0.278 nan 8.190 nan 0.000 0.480 127 I N 3.400 123.932 120.570 -0.064 0.000 3.570 127 I HA 0.224 4.394 4.170 -0.001 0.000 0.270 127 I C 0.353 176.384 176.117 -0.143 0.000 1.162 127 I CA 0.980 62.242 61.300 -0.064 0.000 1.413 127 I CB 0.483 38.460 38.000 -0.039 0.000 1.437 127 I HN 0.321 nan 8.210 nan 0.000 0.457 128 V N 3.800 123.592 119.914 -0.203 0.000 2.376 128 V HA 0.337 4.456 4.120 -0.001 0.000 0.287 128 V C -2.465 173.518 176.094 -0.184 0.000 1.015 128 V CA -1.566 60.547 62.300 -0.312 0.000 0.834 128 V CB 1.466 33.014 31.823 -0.459 0.000 1.001 128 V HN 0.027 nan 8.190 nan 0.000 0.428 129 P HA 0.183 nan 4.420 nan 0.000 0.258 129 P C 1.006 178.258 177.300 -0.081 0.000 1.187 129 P CA 1.453 64.499 63.100 -0.089 0.000 0.767 129 P CB 0.423 32.082 31.700 -0.068 0.000 0.770 130 G N 2.966 111.726 108.800 -0.067 0.000 2.175 130 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.244 130 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.244 130 G C 0.854 175.717 174.900 -0.062 0.000 0.982 130 G CA 0.111 45.180 45.100 -0.053 0.000 0.641 130 G HN 0.511 nan 8.290 nan 0.000 0.527 131 K N -1.160 119.190 120.400 -0.083 0.000 2.826 131 K HA 0.402 4.722 4.320 -0.001 0.000 0.195 131 K C 0.456 177.002 176.600 -0.090 0.000 1.516 131 K CA 0.504 56.740 56.287 -0.084 0.000 1.213 131 K CB 1.278 33.718 32.500 -0.100 0.000 1.762 131 K HN 0.391 nan 8.250 nan 0.000 0.583 132 I N 2.834 123.342 120.570 -0.103 0.000 2.563 132 I HA 0.179 4.349 4.170 -0.001 0.000 0.285 132 I C -0.709 175.355 176.117 -0.087 0.000 1.123 132 I CA -0.950 60.297 61.300 -0.090 0.000 1.059 132 I CB 2.270 40.220 38.000 -0.084 0.000 1.229 132 I HN -0.186 nan 8.210 nan 0.000 0.442 133 V N 2.540 122.403 119.914 -0.085 0.000 3.113 133 V HA 0.676 4.795 4.120 -0.001 0.000 0.316 133 V C -0.305 175.749 176.094 -0.068 0.000 1.125 133 V CA -1.152 61.100 62.300 -0.079 0.000 1.026 133 V CB 1.972 33.740 31.823 -0.092 0.000 1.080 133 V HN 0.733 nan 8.190 nan 0.000 0.444 134 R N 0.987 121.453 120.500 -0.057 0.000 2.347 134 R HA 0.598 4.938 4.340 -0.001 0.000 0.304 134 R C -0.982 175.269 176.300 -0.081 0.000 1.072 134 R CA -0.019 56.053 56.100 -0.046 0.000 0.980 134 R CB 0.710 30.991 30.300 -0.031 0.000 0.986 134 R HN 0.738 nan 8.270 nan 0.000 0.448 135 V N 6.166 126.028 119.914 -0.086 0.000 2.347 135 V HA 0.308 4.427 4.120 -0.001 0.000 0.280 135 V C -0.490 175.490 176.094 -0.190 0.000 1.021 135 V CA -0.744 61.447 62.300 -0.183 0.000 0.847 135 V CB 1.614 33.324 31.823 -0.188 0.000 0.990 135 V HN 0.512 nan 8.190 nan 0.000 0.444 136 V N 6.143 125.906 119.914 -0.252 0.000 2.370 136 V HA 0.472 4.592 4.120 -0.001 0.000 0.283 136 V C -0.513 175.422 176.094 -0.265 0.000 1.023 136 V CA -0.402 61.808 62.300 -0.149 0.000 0.857 136 V CB 1.254 33.037 31.823 -0.066 0.000 0.985 136 V HN 0.657 nan 8.190 nan 0.000 0.443 137 F N 5.180 125.130 119.950 -0.000 0.000 2.385 137 F HA 0.553 5.080 4.527 -0.001 0.000 0.360 137 F C 0.366 176.168 175.800 0.002 0.000 1.122 137 F CA -0.498 57.504 58.000 0.003 0.000 1.090 137 F CB 1.180 40.179 39.000 -0.002 0.000 1.150 137 F HN 0.281 nan 8.300 nan 0.000 0.472 138 I N 4.353 125.004 120.570 0.135 0.000 2.291 138 I HA 0.211 4.381 4.170 -0.001 0.000 0.290 138 I C -0.682 175.498 176.117 0.104 0.000 1.050 138 I CA -0.312 61.043 61.300 0.091 0.000 1.245 138 I CB 0.420 38.447 38.000 0.045 0.000 1.405 138 I HN 0.447 nan 8.210 nan 0.000 0.478 139 D N 6.629 127.087 120.400 0.096 0.000 2.344 139 D HA 0.340 4.979 4.640 -0.001 0.000 0.239 139 D C -0.567 175.780 176.300 0.079 0.000 1.064 139 D CA -0.226 53.826 54.000 0.087 0.000 0.829 139 D CB 3.113 43.949 40.800 0.060 0.000 1.129 139 D HN 0.085 nan 8.370 nan 0.000 0.506 140 V N 3.128 123.096 119.914 0.089 0.000 2.357 140 V HA 0.108 4.228 4.120 -0.001 0.000 0.284 140 V C -0.480 175.696 176.094 0.137 0.000 1.018 140 V CA -0.590 61.760 62.300 0.084 0.000 0.841 140 V CB 1.254 33.098 31.823 0.035 0.000 0.991 140 V HN 0.464 nan 8.190 nan 0.000 0.437 141 H N 3.435 122.505 119.070 -0.001 0.000 2.641 141 H HA 0.475 5.031 4.556 -0.000 0.000 0.295 141 H C -0.362 174.976 175.328 0.016 0.000 1.070 141 H CA -0.228 55.821 56.048 0.002 0.000 1.257 141 H CB 1.352 31.120 29.762 0.010 0.000 1.393 141 H HN 0.424 nan 8.280 nan 0.000 0.464 142 V N 7.228 127.091 119.914 -0.084 0.000 2.470 142 V HA -0.013 4.106 4.120 -0.001 0.000 0.276 142 V C 1.294 177.408 176.094 0.032 0.000 1.040 142 V CA 0.207 62.505 62.300 -0.003 0.000 1.008 142 V CB 0.631 32.449 31.823 -0.008 0.000 0.990 142 V HN 0.818 nan 8.190 nan 0.000 0.477 143 L N 2.613 123.886 121.223 0.083 0.000 2.463 143 L HA 0.403 4.742 4.340 -0.001 0.000 0.219 143 L C 0.182 177.112 176.870 0.101 0.000 1.088 143 L CA 0.540 55.431 54.840 0.086 0.000 0.849 143 L CB 0.310 42.422 42.059 0.089 0.000 1.012 143 L HN 0.609 nan 8.230 nan 0.000 0.468 144 D N -1.103 119.374 120.400 0.128 0.000 2.400 144 D HA 0.102 4.741 4.640 -0.001 0.000 0.197 144 D C -1.490 174.904 176.300 0.156 0.000 1.295 144 D CA -0.362 53.697 54.000 0.099 0.000 0.878 144 D CB 0.857 41.696 40.800 0.064 0.000 1.659 144 D HN -0.100 nan 8.370 nan 0.000 0.546 145 H N 2.419 121.477 119.070 -0.020 0.000 2.690 145 H HA 0.504 5.060 4.556 -0.001 0.000 0.289 145 H C -0.781 174.515 175.328 -0.053 0.000 1.089 145 H CA -0.380 55.659 56.048 -0.015 0.000 1.299 145 H CB 0.932 30.603 29.762 -0.152 0.000 1.405 145 H HN 0.183 nan 8.280 nan 0.000 0.463 146 D N 3.288 123.783 120.400 0.157 0.000 2.740 146 D HA 0.311 4.950 4.640 -0.001 0.000 0.301 146 D C -0.145 176.177 176.300 0.037 0.000 1.408 146 D CA 0.633 54.611 54.000 -0.036 0.000 0.808 146 D CB -0.107 40.686 40.800 -0.010 0.000 1.128 146 D HN 0.979 nan 8.370 nan 0.000 0.465 147 G N 1.292 110.222 108.800 0.218 0.000 2.640 147 G HA2 0.047 4.007 3.960 -0.001 0.000 0.686 147 G HA3 0.047 4.007 3.960 -0.001 0.000 0.686 147 G C -0.225 174.775 174.900 0.166 0.000 1.229 147 G CA -0.560 44.661 45.100 0.201 0.000 0.796 147 G HN 0.335 nan 8.290 nan 0.000 0.654 148 N N -0.845 117.928 118.700 0.121 0.000 2.671 148 N HA -0.158 4.581 4.740 -0.001 0.000 0.261 148 N C 1.290 176.838 175.510 0.063 0.000 1.053 148 N CA 1.256 54.341 53.050 0.058 0.000 0.732 148 N CB -0.971 37.518 38.487 0.003 0.000 0.887 148 N HN 0.809 nan 8.380 nan 0.000 0.546 149 L N -0.203 121.041 121.223 0.036 0.000 2.179 149 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 149 L C 2.285 179.157 176.870 0.002 0.000 1.096 149 L CA 1.072 55.911 54.840 -0.003 0.000 0.779 149 L CB -0.249 41.743 42.059 -0.112 0.000 0.922 149 L HN 0.493 nan 8.230 nan 0.000 0.443 150 M N 0.712 120.314 119.600 0.003 0.000 2.082 150 M HA -0.280 4.200 4.480 -0.001 0.000 0.258 150 M C 1.585 177.897 176.300 0.020 0.000 1.071 150 M CA 2.126 57.430 55.300 0.006 0.000 1.103 150 M CB -0.340 32.266 32.600 0.011 0.000 1.307 150 M HN 0.119 nan 8.290 nan 0.000 0.409 151 D N 0.120 120.546 120.400 0.043 0.000 2.097 151 D HA -0.053 4.587 4.640 -0.001 0.000 0.197 151 D C 2.060 178.396 176.300 0.059 0.000 0.984 151 D CA 1.772 55.813 54.000 0.070 0.000 0.826 151 D CB -0.808 40.094 40.800 0.170 0.000 0.973 151 D HN 0.503 nan 8.370 nan 0.000 0.460 152 A N 0.962 123.823 122.820 0.068 0.000 1.896 152 A HA -0.246 4.074 4.320 -0.001 0.000 0.220 152 A C 2.360 179.964 177.584 0.032 0.000 1.206 152 A CA 1.630 53.700 52.037 0.055 0.000 0.647 152 A CB -0.976 18.061 19.000 0.061 0.000 0.828 152 A HN 0.265 nan 8.150 nan 0.000 0.455 153 I N -0.902 119.681 120.570 0.022 0.000 2.286 153 I HA -0.120 4.050 4.170 -0.001 0.000 0.245 153 I C 2.686 178.808 176.117 0.007 0.000 1.104 153 I CA 1.000 62.307 61.300 0.012 0.000 1.397 153 I CB -0.641 37.358 38.000 -0.001 0.000 1.072 153 I HN 0.403 nan 8.210 nan 0.000 0.417 154 G N 1.184 109.986 108.800 0.003 0.000 2.402 154 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.216 154 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.216 154 G C 1.703 176.598 174.900 -0.008 0.000 1.162 154 G CA 0.427 45.524 45.100 -0.004 0.000 0.777 154 G HN 0.252 nan 8.290 nan 0.000 0.539 155 I N 1.505 122.070 120.570 -0.009 0.000 2.127 155 I HA -0.213 3.956 4.170 -0.001 0.000 0.241 155 I C 3.289 179.402 176.117 -0.007 0.000 1.075 155 I CA 1.270 62.559 61.300 -0.018 0.000 1.334 155 I CB -0.212 37.773 38.000 -0.026 0.000 1.040 155 I HN 0.231 nan 8.210 nan 0.000 0.405 156 A N 0.453 123.276 122.820 0.005 0.000 1.972 156 A HA -0.131 4.188 4.320 -0.001 0.000 0.219 156 A C 2.483 180.074 177.584 0.011 0.000 1.169 156 A CA 1.779 53.822 52.037 0.011 0.000 0.635 156 A CB -0.818 18.196 19.000 0.022 0.000 0.810 156 A HN 0.456 nan 8.150 nan 0.000 0.446 157 A N -0.080 122.746 122.820 0.009 0.000 1.835 157 A HA -0.086 4.234 4.320 -0.001 0.000 0.215 157 A C 2.087 179.674 177.584 0.004 0.000 1.199 157 A CA 1.712 53.755 52.037 0.010 0.000 0.615 157 A CB -0.714 18.290 19.000 0.006 0.000 0.838 157 A HN 0.570 nan 8.150 nan 0.000 0.444 158 I N -0.092 120.477 120.570 -0.003 0.000 2.264 158 I HA -0.194 3.976 4.170 -0.001 0.000 0.248 158 I C 2.582 178.697 176.117 -0.004 0.000 1.111 158 I CA 1.422 62.719 61.300 -0.006 0.000 1.382 158 I CB -0.402 37.591 38.000 -0.012 0.000 1.060 158 I HN 0.307 nan 8.210 nan 0.000 0.418 159 A N 0.158 122.976 122.820 -0.004 0.000 1.930 159 A HA -0.046 4.273 4.320 -0.001 0.000 0.217 159 A C 2.488 180.074 177.584 0.002 0.000 1.175 159 A CA 1.618 53.653 52.037 -0.003 0.000 0.627 159 A CB -1.182 17.816 19.000 -0.004 0.000 0.815 159 A HN 0.504 nan 8.150 nan 0.000 0.443 160 A N -0.126 122.698 122.820 0.007 0.000 1.902 160 A HA -0.034 4.286 4.320 -0.001 0.000 0.217 160 A C 2.165 179.755 177.584 0.010 0.000 1.181 160 A CA 1.446 53.489 52.037 0.011 0.000 0.623 160 A CB -0.605 18.405 19.000 0.016 0.000 0.818 160 A HN 0.465 nan 8.150 nan 0.000 0.443 161 L N -0.757 120.471 121.223 0.008 0.000 2.012 161 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 161 L C 2.580 179.453 176.870 0.003 0.000 1.073 161 L CA 1.283 56.127 54.840 0.006 0.000 0.748 161 L CB -0.579 41.481 42.059 0.002 0.000 0.891 161 L HN 0.370 nan 8.230 nan 0.000 0.431 162 L N -0.250 120.974 121.223 0.001 0.000 2.131 162 L HA -0.244 4.095 4.340 -0.001 0.000 0.210 162 L C 2.367 179.238 176.870 0.002 0.000 1.092 162 L CA 1.368 56.209 54.840 0.000 0.000 0.759 162 L CB -0.625 41.433 42.059 -0.001 0.000 0.903 162 L HN 0.443 nan 8.230 nan 0.000 0.435 163 N N 0.506 119.208 118.700 0.003 0.000 2.457 163 N HA -0.040 4.699 4.740 -0.001 0.000 0.180 163 N C 0.744 176.257 175.510 0.006 0.000 1.050 163 N CA 0.307 53.359 53.050 0.004 0.000 0.906 163 N CB 0.278 38.768 38.487 0.005 0.000 0.968 163 N HN 0.226 nan 8.380 nan 0.000 0.445 164 A N 1.213 124.038 122.820 0.007 0.000 2.462 164 A HA 0.276 4.595 4.320 -0.001 0.000 0.243 164 A C -0.091 177.497 177.584 0.008 0.000 1.076 164 A CA 0.119 52.162 52.037 0.009 0.000 0.773 164 A CB 0.336 19.343 19.000 0.012 0.000 1.010 164 A HN 0.328 nan 8.150 nan 0.000 0.493 165 R N 1.467 121.972 120.500 0.008 0.000 2.473 165 R HA 0.444 4.783 4.340 -0.001 0.000 0.303 165 R C -0.979 175.326 176.300 0.009 0.000 1.002 165 R CA -0.458 55.646 56.100 0.007 0.000 0.884 165 R CB 1.775 32.078 30.300 0.006 0.000 1.173 165 R HN 0.716 nan 8.270 nan 0.000 0.464 166 V N 0.582 120.502 119.914 0.010 0.000 2.732 166 V HA 0.659 4.778 4.120 -0.001 0.000 0.310 166 V C -2.539 173.561 176.094 0.010 0.000 1.053 166 V CA -3.076 59.231 62.300 0.012 0.000 0.957 166 V CB 1.737 33.568 31.823 0.013 0.000 1.018 166 V HN 0.463 nan 8.190 nan 0.000 0.452 167 P HA 0.189 nan 4.420 nan 0.000 0.268 167 P C -0.547 176.759 177.300 0.011 0.000 1.204 167 P CA -0.024 63.082 63.100 0.010 0.000 0.768 167 P CB 0.247 31.953 31.700 0.011 0.000 0.842 168 K N 1.848 122.253 120.400 0.010 0.000 2.451 168 K HA 0.213 4.533 4.320 -0.001 0.000 0.280 168 K C -0.309 176.301 176.600 0.015 0.000 1.020 168 K CA -0.067 56.227 56.287 0.011 0.000 1.008 168 K CB 0.296 32.802 32.500 0.010 0.000 0.917 168 K HN 0.232 nan 8.250 nan 0.000 0.478 169 V N 4.627 124.552 119.914 0.019 0.000 2.555 169 V HA 0.431 4.551 4.120 -0.001 0.000 0.302 169 V C -0.430 175.687 176.094 0.039 0.000 1.038 169 V CA -0.839 61.477 62.300 0.028 0.000 0.887 169 V CB 1.680 33.519 31.823 0.027 0.000 0.991 169 V HN 0.799 nan 8.190 nan 0.000 0.434 170 R N 3.452 123.982 120.500 0.050 0.000 2.574 170 R HA 0.457 4.797 4.340 -0.001 0.000 0.288 170 R C -1.178 175.190 176.300 0.114 0.000 1.004 170 R CA -0.803 55.339 56.100 0.070 0.000 0.895 170 R CB 1.461 31.785 30.300 0.040 0.000 1.191 170 R HN 0.696 nan 8.270 nan 0.000 0.444 171 Y N 3.194 123.490 120.300 -0.006 0.000 2.650 171 Y HA -0.040 4.510 4.550 -0.001 0.000 0.342 171 Y C 0.356 176.253 175.900 -0.005 0.000 1.110 171 Y CA -0.130 57.966 58.100 -0.006 0.000 1.438 171 Y CB 0.516 38.972 38.460 -0.007 0.000 1.181 171 Y HN 0.633 nan 8.280 nan 0.000 0.526 172 N N 5.901 124.411 118.700 -0.317 0.000 2.498 172 N HA -0.076 4.663 4.740 -0.001 0.000 0.277 172 N C 0.499 175.642 175.510 -0.611 0.000 1.208 172 N CA 0.439 53.285 53.050 -0.340 0.000 1.029 172 N CB 0.233 38.587 38.487 -0.222 0.000 1.403 172 N HN 0.813 nan 8.380 nan 0.000 0.500 173 E N 1.379 121.307 120.200 -0.454 0.000 2.394 173 E HA -0.193 4.157 4.350 -0.001 0.000 0.202 173 E C 0.572 177.022 176.600 -0.249 0.000 1.029 173 E CA 1.016 57.200 56.400 -0.361 0.000 0.855 173 E CB 0.325 29.973 29.700 -0.087 0.000 0.770 173 E HN 0.686 nan 8.360 nan 0.000 0.527 174 E N -1.158 118.908 120.200 -0.223 0.000 2.340 174 E HA 0.032 4.381 4.350 -0.001 0.000 0.198 174 E C 1.448 177.975 176.600 -0.121 0.000 0.961 174 E CA 0.545 56.868 56.400 -0.128 0.000 0.905 174 E CB 0.594 30.239 29.700 -0.091 0.000 0.884 174 E HN 0.070 nan 8.360 nan 0.000 0.491 175 T N -1.155 113.300 114.554 -0.166 0.000 3.042 175 T HA 0.136 4.485 4.350 -0.001 0.000 0.245 175 T C 1.297 175.923 174.700 -0.123 0.000 1.029 175 T CA 0.842 62.872 62.100 -0.117 0.000 1.120 175 T CB 0.666 69.477 68.868 -0.095 0.000 0.917 175 T HN 0.358 nan 8.240 nan 0.000 0.467 176 G N 1.712 110.351 108.800 -0.269 0.000 2.175 176 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.244 176 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.244 176 G C -0.038 174.853 174.900 -0.015 0.000 0.982 176 G CA 0.110 45.106 45.100 -0.174 0.000 0.641 176 G HN 0.494 nan 8.290 nan 0.000 0.527 177 E N -0.176 119.959 120.200 -0.110 0.000 2.390 177 E HA 0.533 4.883 4.350 -0.001 0.000 0.261 177 E C 0.175 176.797 176.600 0.036 0.000 1.076 177 E CA -0.179 56.214 56.400 -0.012 0.000 0.905 177 E CB 1.219 30.896 29.700 -0.038 0.000 0.984 177 E HN 0.198 nan 8.360 nan 0.000 0.427 178 V N 4.215 124.193 119.914 0.107 0.000 2.384 178 V HA 0.205 4.325 4.120 -0.001 0.000 0.287 178 V C -0.750 175.380 176.094 0.060 0.000 1.020 178 V CA -0.490 61.890 62.300 0.133 0.000 0.850 178 V CB 1.428 33.336 31.823 0.142 0.000 0.987 178 V HN 0.657 nan 8.190 nan 0.000 0.436 179 E N 3.016 123.242 120.200 0.044 0.000 2.092 179 E HA 0.334 4.684 4.350 -0.001 0.000 0.271 179 E C -0.466 176.148 176.600 0.024 0.000 0.919 179 E CA -0.493 55.920 56.400 0.022 0.000 0.760 179 E CB 1.320 31.024 29.700 0.006 0.000 1.106 179 E HN 0.530 nan 8.360 nan 0.000 0.408 180 T N 4.194 118.760 114.554 0.020 0.000 2.834 180 T HA 0.188 4.538 4.350 -0.001 0.000 0.298 180 T C 0.141 174.847 174.700 0.011 0.000 0.966 180 T CA -0.003 62.106 62.100 0.016 0.000 1.141 180 T CB 0.077 68.953 68.868 0.014 0.000 0.905 180 T HN 0.250 nan 8.240 nan 0.000 0.535 181 L N 2.509 123.738 121.223 0.010 0.000 2.313 181 L HA 0.514 4.853 4.340 -0.001 0.000 0.268 181 L C 1.100 177.974 176.870 0.005 0.000 1.010 181 L CA -1.105 53.739 54.840 0.006 0.000 0.814 181 L CB 0.903 42.965 42.059 0.006 0.000 1.304 181 L HN 0.369 nan 8.230 nan 0.000 0.441 182 D N -0.158 120.244 120.400 0.003 0.000 2.219 182 D HA -0.105 4.535 4.640 -0.001 0.000 0.205 182 D C 0.645 176.947 176.300 0.003 0.000 0.970 182 D CA 0.921 54.922 54.000 0.003 0.000 0.851 182 D CB 0.287 41.088 40.800 0.001 0.000 0.943 182 D HN 0.546 nan 8.370 nan 0.000 0.488 183 E N 0.826 121.028 120.200 0.003 0.000 2.384 183 E HA 0.088 4.438 4.350 -0.001 0.000 0.266 183 E C -0.196 176.407 176.600 0.005 0.000 1.012 183 E CA 0.033 56.435 56.400 0.004 0.000 0.901 183 E CB 0.582 30.284 29.700 0.004 0.000 0.967 183 E HN 0.068 nan 8.360 nan 0.000 0.435 184 T N 1.287 115.844 114.554 0.005 0.000 2.940 184 T HA 0.537 4.886 4.350 -0.001 0.000 0.288 184 T C -0.418 174.285 174.700 0.005 0.000 1.033 184 T CA -0.979 61.124 62.100 0.005 0.000 1.033 184 T CB 1.588 70.459 68.868 0.005 0.000 1.079 184 T HN 0.573 nan 8.240 nan 0.000 0.496 185 E N 0.243 120.446 120.200 0.005 0.000 2.416 185 E HA 0.646 4.995 4.350 -0.001 0.000 0.273 185 E C -3.185 173.417 176.600 0.004 0.000 0.935 185 E CA -2.756 53.647 56.400 0.004 0.000 0.784 185 E CB 1.134 30.836 29.700 0.005 0.000 1.301 185 E HN 0.282 nan 8.360 nan 0.000 0.454 186 P HA 0.001 nan 4.420 nan 0.000 0.271 186 P C -0.644 176.657 177.300 0.002 0.000 1.233 186 P CA -0.492 62.610 63.100 0.003 0.000 0.789 186 P CB 0.337 32.038 31.700 0.002 0.000 0.951 187 L N 2.657 123.881 121.223 0.001 0.000 2.456 187 L HA 0.300 4.640 4.340 -0.001 0.000 0.257 187 L C -1.790 175.078 176.870 -0.003 0.000 1.162 187 L CA -2.054 52.785 54.840 -0.001 0.000 0.808 187 L CB -0.712 41.346 42.059 -0.001 0.000 1.136 187 L HN 0.330 nan 8.230 nan 0.000 0.466 188 P HA 0.098 nan 4.420 nan 0.000 0.244 188 P C -0.800 176.496 177.300 -0.008 0.000 1.769 188 P CA -0.110 62.986 63.100 -0.007 0.000 1.102 188 P CB 0.025 31.720 31.700 -0.009 0.000 1.937 189 V N 3.421 123.331 119.914 -0.006 0.000 2.348 189 V HA 0.166 4.285 4.120 -0.001 0.000 0.270 189 V C 1.231 177.322 176.094 -0.005 0.000 1.037 189 V CA 0.176 62.473 62.300 -0.006 0.000 0.872 189 V CB 1.059 32.880 31.823 -0.004 0.000 1.002 189 V HN 0.364 nan 8.190 nan 0.000 0.464 190 E N 3.235 123.431 120.200 -0.007 0.000 2.539 190 E HA 0.277 4.627 4.350 -0.001 0.000 0.215 190 E C -0.027 176.570 176.600 -0.005 0.000 0.965 190 E CA 0.041 56.437 56.400 -0.007 0.000 1.019 190 E CB 0.924 30.617 29.700 -0.011 0.000 1.059 190 E HN 0.598 nan 8.360 nan 0.000 0.496 191 K N 0.437 120.834 120.400 -0.004 0.000 2.548 191 K HA 0.506 4.826 4.320 -0.001 0.000 0.282 191 K C -1.088 175.512 176.600 -0.000 0.000 1.006 191 K CA -0.677 55.611 56.287 0.001 0.000 0.892 191 K CB 2.146 34.646 32.500 -0.001 0.000 1.499 191 K HN -0.137 nan 8.250 nan 0.000 0.433 192 I N 2.906 123.477 120.570 0.002 0.000 2.782 192 I HA 0.193 4.362 4.170 -0.001 0.000 0.279 192 I C -2.363 173.747 176.117 -0.011 0.000 1.247 192 I CA -1.854 59.443 61.300 -0.005 0.000 1.062 192 I CB 1.325 39.322 38.000 -0.005 0.000 1.421 192 I HN 0.161 nan 8.210 nan 0.000 0.558 193 P HA 0.089 nan 4.420 nan 0.000 0.268 193 P C -0.503 176.775 177.300 -0.038 0.000 1.204 193 P CA 0.130 63.213 63.100 -0.028 0.000 0.768 193 P CB 1.720 33.405 31.700 -0.026 0.000 0.842 194 V N 5.698 125.579 119.914 -0.055 0.000 2.525 194 V HA 0.316 4.436 4.120 -0.001 0.000 0.299 194 V C -2.334 173.723 176.094 -0.061 0.000 1.034 194 V CA -2.125 60.139 62.300 -0.060 0.000 0.863 194 V CB 2.011 33.788 31.823 -0.077 0.000 0.999 194 V HN 0.455 nan 8.190 nan 0.000 0.423 195 P HA 0.361 nan 4.420 nan 0.000 0.279 195 P C -0.893 176.406 177.300 -0.002 0.000 1.239 195 P CA -0.179 62.907 63.100 -0.023 0.000 0.789 195 P CB 1.146 32.842 31.700 -0.006 0.000 0.933 196 V N 3.335 123.254 119.914 0.008 0.000 2.604 196 V HA 0.507 4.626 4.120 -0.001 0.000 0.305 196 V C 0.086 176.159 176.094 -0.035 0.000 1.043 196 V CA -0.175 62.136 62.300 0.017 0.000 0.888 196 V CB 2.145 33.977 31.823 0.014 0.000 0.995 196 V HN 0.491 nan 8.190 nan 0.000 0.429 197 T N 4.859 119.303 114.554 -0.183 0.000 2.861 197 T HA 0.737 5.086 4.350 -0.001 0.000 0.287 197 T C -1.137 173.361 174.700 -0.337 0.000 1.003 197 T CA -0.180 61.846 62.100 -0.122 0.000 0.977 197 T CB 1.034 69.886 68.868 -0.027 0.000 0.996 197 T HN 0.300 nan 8.240 nan 0.000 0.448 198 F N 1.371 121.337 119.950 0.027 0.000 2.532 198 F HA 0.722 5.249 4.527 -0.001 0.000 0.321 198 F C 0.346 176.208 175.800 0.102 0.000 1.089 198 F CA -1.148 56.892 58.000 0.066 0.000 0.926 198 F CB 1.519 40.598 39.000 0.132 0.000 1.168 198 F HN 0.614 nan 8.300 nan 0.000 0.459 199 A N 2.849 125.809 122.820 0.233 0.000 2.290 199 A HA 0.556 4.875 4.320 -0.001 0.000 0.310 199 A C -0.471 177.212 177.584 0.166 0.000 1.202 199 A CA -0.782 51.362 52.037 0.178 0.000 0.837 199 A CB 0.728 19.767 19.000 0.065 0.000 1.139 199 A HN 0.761 nan 8.150 nan 0.000 0.509 200 K N 2.839 123.315 120.400 0.128 0.000 2.248 200 K HA 0.556 4.875 4.320 -0.001 0.000 0.281 200 K C -1.248 175.286 176.600 -0.110 0.000 1.054 200 K CA -0.087 56.158 56.287 -0.069 0.000 0.903 200 K CB 0.283 32.537 32.500 -0.409 0.000 1.077 200 K HN 0.652 nan 8.250 nan 0.000 0.474 201 I N 5.195 125.687 120.570 -0.130 0.000 2.448 201 I HA 0.263 4.433 4.170 -0.001 0.000 0.281 201 I C 0.760 176.793 176.117 -0.139 0.000 1.027 201 I CA -0.552 60.672 61.300 -0.126 0.000 1.111 201 I CB 1.243 39.166 38.000 -0.127 0.000 1.236 201 I HN 1.051 nan 8.210 nan 0.000 0.452 202 G N 6.231 114.957 108.800 -0.124 0.000 2.565 202 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.295 202 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.295 202 G C 0.423 175.240 174.900 -0.138 0.000 1.165 202 G CA 0.226 45.258 45.100 -0.114 0.000 0.977 202 G HN 0.615 nan 8.290 nan 0.000 0.546 203 N N 0.977 119.603 118.700 -0.122 0.000 2.273 203 N HA 0.370 5.110 4.740 -0.001 0.000 0.231 203 N C -0.158 175.273 175.510 -0.131 0.000 1.134 203 N CA 0.256 53.232 53.050 -0.123 0.000 0.856 203 N CB 0.599 39.034 38.487 -0.088 0.000 1.068 203 N HN 0.474 nan 8.380 nan 0.000 0.510 204 I N 1.365 121.836 120.570 -0.165 0.000 2.436 204 I HA 0.293 4.462 4.170 -0.001 0.000 0.289 204 I C -0.435 175.563 176.117 -0.198 0.000 1.010 204 I CA -0.599 60.572 61.300 -0.217 0.000 1.098 204 I CB 2.057 39.856 38.000 -0.335 0.000 1.266 204 I HN -0.273 nan 8.210 nan 0.000 0.434 205 L N 6.755 127.906 121.223 -0.121 0.000 2.307 205 L HA 0.599 4.939 4.340 -0.001 0.000 0.282 205 L C -0.523 176.412 176.870 0.108 0.000 1.051 205 L CA -0.824 54.065 54.840 0.082 0.000 0.804 205 L CB 1.665 43.879 42.059 0.258 0.000 1.197 205 L HN 0.270 nan 8.230 nan 0.000 0.431 206 V N 3.844 123.833 119.914 0.125 0.000 2.483 206 V HA 0.330 4.449 4.120 -0.001 0.000 0.297 206 V C 0.113 176.241 176.094 0.056 0.000 1.027 206 V CA -0.509 61.814 62.300 0.038 0.000 0.855 206 V CB 2.505 34.226 31.823 -0.169 0.000 0.995 206 V HN 0.492 nan 8.190 nan 0.000 0.424 207 V N 5.001 124.897 119.914 -0.031 0.000 2.811 207 V HA 0.273 4.392 4.120 -0.001 0.000 0.302 207 V C 0.659 176.472 176.094 -0.469 0.000 1.063 207 V CA 0.108 62.148 62.300 -0.433 0.000 1.088 207 V CB 0.882 32.389 31.823 -0.527 0.000 0.982 207 V HN 1.122 nan 8.190 nan 0.000 0.485 208 D N 2.186 122.207 120.400 -0.631 0.000 2.927 208 D HA -0.119 4.521 4.640 -0.001 0.000 0.236 208 D C -2.167 173.975 176.300 -0.263 0.000 1.163 208 D CA 0.045 53.702 54.000 -0.572 0.000 0.801 208 D CB -0.242 39.938 40.800 -1.035 0.000 0.975 208 D HN 0.498 nan 8.370 nan 0.000 0.413 209 P HA 0.107 nan 4.420 nan 0.000 0.271 209 P C 0.151 177.427 177.300 -0.041 0.000 1.216 209 P CA -0.306 62.750 63.100 -0.072 0.000 0.771 209 P CB 1.082 32.767 31.700 -0.025 0.000 0.864 210 S N 3.319 118.999 115.700 -0.034 0.000 2.634 210 S HA 0.151 4.621 4.470 -0.001 0.000 0.261 210 S C 1.565 176.155 174.600 -0.016 0.000 1.271 210 S CA -0.820 57.369 58.200 -0.017 0.000 0.985 210 S CB 0.109 63.297 63.200 -0.020 0.000 0.968 210 S HN 0.431 nan 8.310 nan 0.000 0.568 211 L N 0.480 121.677 121.223 -0.044 0.000 1.978 211 L HA -0.214 4.125 4.340 -0.001 0.000 0.218 211 L C 2.183 179.013 176.870 -0.066 0.000 1.075 211 L CA 2.266 57.045 54.840 -0.100 0.000 0.767 211 L CB -0.861 41.068 42.059 -0.216 0.000 0.890 211 L HN 0.751 nan 8.230 nan 0.000 0.434 212 D N -0.232 120.135 120.400 -0.054 0.000 2.170 212 D HA -0.263 4.376 4.640 -0.001 0.000 0.193 212 D C 1.964 178.250 176.300 -0.024 0.000 1.004 212 D CA 1.797 55.777 54.000 -0.033 0.000 0.860 212 D CB -0.111 40.680 40.800 -0.016 0.000 0.931 212 D HN 0.559 nan 8.370 nan 0.000 0.448 213 E N 0.290 120.475 120.200 -0.024 0.000 2.216 213 E HA -0.070 4.280 4.350 -0.001 0.000 0.192 213 E C 1.979 178.570 176.600 -0.014 0.000 0.988 213 E CA 0.314 56.698 56.400 -0.026 0.000 0.834 213 E CB 0.043 29.721 29.700 -0.036 0.000 0.772 213 E HN 0.389 nan 8.360 nan 0.000 0.479 214 E N 0.810 121.009 120.200 -0.002 0.000 2.106 214 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 214 E C 2.030 178.637 176.600 0.011 0.000 0.984 214 E CA 0.621 57.033 56.400 0.020 0.000 0.806 214 E CB -0.007 29.724 29.700 0.053 0.000 0.750 214 E HN 0.236 nan 8.360 nan 0.000 0.458 215 L N 0.596 121.815 121.223 -0.007 0.000 2.191 215 L HA -0.122 4.217 4.340 -0.001 0.000 0.212 215 L C 2.416 179.282 176.870 -0.008 0.000 1.103 215 L CA 0.772 55.606 54.840 -0.010 0.000 0.769 215 L CB -0.211 41.834 42.059 -0.023 0.000 0.908 215 L HN 0.167 nan 8.230 nan 0.000 0.438 216 V N -3.129 116.777 119.914 -0.013 0.000 3.660 216 V HA 0.136 4.255 4.120 -0.001 0.000 0.276 216 V C 1.027 177.105 176.094 -0.025 0.000 1.317 216 V CA -0.342 61.947 62.300 -0.019 0.000 1.097 216 V CB -0.234 31.576 31.823 -0.022 0.000 0.863 216 V HN 0.299 nan 8.190 nan 0.000 0.438 217 M N -0.499 119.090 119.600 -0.018 0.000 2.226 217 M HA 0.375 4.855 4.480 -0.001 0.000 0.324 217 M C 0.532 176.818 176.300 -0.024 0.000 1.112 217 M CA 0.426 55.713 55.300 -0.022 0.000 1.176 217 M CB 0.482 33.086 32.600 0.006 0.000 1.430 217 M HN -0.024 nan 8.290 nan 0.000 0.462 218 D N 1.143 121.512 120.400 -0.051 0.000 2.201 218 D HA 0.270 4.910 4.640 -0.001 0.000 0.209 218 D C 0.794 177.069 176.300 -0.042 0.000 0.961 218 D CA 1.223 55.182 54.000 -0.068 0.000 0.861 218 D CB 0.502 41.223 40.800 -0.131 0.000 0.997 218 D HN 0.851 nan 8.370 nan 0.000 0.486 219 G N -0.642 108.146 108.800 -0.020 0.000 2.606 219 G HA2 0.507 4.466 3.960 -0.001 0.000 0.300 219 G HA3 0.507 4.466 3.960 -0.001 0.000 0.300 219 G C -1.581 173.474 174.900 0.260 0.000 1.360 219 G CA -0.558 44.609 45.100 0.111 0.000 0.783 219 G HN -0.021 nan 8.290 nan 0.000 0.484 220 K N -0.751 119.880 120.400 0.384 0.000 2.532 220 K HA 0.741 5.060 4.320 -0.001 0.000 0.265 220 K C -1.962 174.760 176.600 0.204 0.000 0.948 220 K CA -0.819 55.656 56.287 0.314 0.000 0.842 220 K CB 2.756 35.356 32.500 0.167 0.000 1.392 220 K HN 0.529 nan 8.250 nan 0.000 0.436 221 I N 1.641 122.261 120.570 0.085 0.000 2.692 221 I HA 0.357 4.526 4.170 -0.001 0.000 0.293 221 I C -1.572 174.585 176.117 0.067 0.000 1.200 221 I CA -0.334 60.887 61.300 -0.132 0.000 1.036 221 I CB 2.606 40.210 38.000 -0.660 0.000 1.258 221 I HN 0.588 nan 8.210 nan 0.000 0.421 222 T N 7.526 122.096 114.554 0.026 0.000 2.841 222 T HA 0.577 4.927 4.350 -0.001 0.000 0.285 222 T C -0.647 174.069 174.700 0.028 0.000 0.991 222 T CA -0.370 61.767 62.100 0.062 0.000 0.966 222 T CB 1.175 70.058 68.868 0.025 0.000 0.962 222 T HN 0.212 nan 8.240 nan 0.000 0.438 223 I N 3.099 123.707 120.570 0.063 0.000 2.406 223 I HA 0.395 4.565 4.170 -0.001 0.000 0.290 223 I C 0.254 176.335 176.117 -0.060 0.000 0.999 223 I CA -0.644 60.648 61.300 -0.013 0.000 1.124 223 I CB 1.350 39.340 38.000 -0.017 0.000 1.289 223 I HN 0.492 nan 8.210 nan 0.000 0.441 224 T N 5.298 119.793 114.554 -0.098 0.000 2.770 224 T HA 0.648 4.998 4.350 -0.001 0.000 0.283 224 T C 0.177 174.770 174.700 -0.179 0.000 0.988 224 T CA -0.421 61.613 62.100 -0.109 0.000 0.957 224 T CB 1.438 70.268 68.868 -0.062 0.000 0.930 224 T HN 0.790 nan 8.240 nan 0.000 0.443 225 T N 0.351 114.766 114.554 -0.232 0.000 2.903 225 T HA 0.765 5.114 4.350 -0.001 0.000 0.299 225 T C -0.947 173.673 174.700 -0.134 0.000 1.093 225 T CA -1.113 60.786 62.100 -0.334 0.000 1.002 225 T CB 1.922 70.213 68.868 -0.963 0.000 1.127 225 T HN 0.505 nan 8.240 nan 0.000 0.488 226 D N 0.336 120.730 120.400 -0.009 0.000 2.616 226 D HA 0.395 5.035 4.640 -0.001 0.000 0.260 226 D C 0.772 177.150 176.300 0.131 0.000 1.158 226 D CA -0.858 53.173 54.000 0.053 0.000 1.085 226 D CB 0.297 41.131 40.800 0.056 0.000 1.222 226 D HN 0.475 nan 8.370 nan 0.000 0.626 227 E N -1.125 119.139 120.200 0.107 0.000 2.265 227 E HA -0.072 4.278 4.350 -0.001 0.000 0.196 227 E C 1.626 178.318 176.600 0.153 0.000 0.996 227 E CA 1.637 58.106 56.400 0.114 0.000 0.832 227 E CB -0.653 29.088 29.700 0.069 0.000 0.756 227 E HN 0.658 nan 8.360 nan 0.000 0.491 228 T N -3.041 111.633 114.554 0.200 0.000 3.113 228 T HA 0.214 4.563 4.350 -0.001 0.000 0.256 228 T C 1.601 176.472 174.700 0.286 0.000 1.131 228 T CA 0.318 62.573 62.100 0.259 0.000 1.074 228 T CB 0.035 69.085 68.868 0.303 0.000 0.944 228 T HN 0.297 nan 8.240 nan 0.000 0.516 229 G N 0.788 109.775 108.800 0.312 0.000 2.132 229 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.234 229 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.234 229 G C -0.272 174.763 174.900 0.225 0.000 0.989 229 G CA -0.007 45.201 45.100 0.179 0.000 0.676 229 G HN 0.760 nan 8.290 nan 0.000 0.522 230 H N -0.852 118.426 119.070 0.347 0.000 2.616 230 H HA 0.737 5.293 4.556 -0.001 0.000 0.353 230 H C 0.494 175.892 175.328 0.116 0.000 1.170 230 H CA -0.614 55.570 56.048 0.226 0.000 1.212 230 H CB 1.308 31.132 29.762 0.103 0.000 1.653 230 H HN 0.221 nan 8.280 nan 0.000 0.537 231 I N 1.179 121.845 120.570 0.161 0.000 2.354 231 I HA 0.146 4.315 4.170 -0.001 0.000 0.292 231 I C 0.461 176.597 176.117 0.032 0.000 0.989 231 I CA -0.274 61.021 61.300 -0.008 0.000 1.188 231 I CB 1.745 39.735 38.000 -0.016 0.000 1.342 231 I HN 0.673 nan 8.210 nan 0.000 0.457 232 S N 3.663 119.359 115.700 -0.007 0.000 2.524 232 S HA 0.603 5.073 4.470 -0.001 0.000 0.215 232 S C 0.436 175.026 174.600 -0.017 0.000 0.986 232 S CA -0.171 58.027 58.200 -0.002 0.000 0.911 232 S CB 0.500 63.696 63.200 -0.007 0.000 0.805 232 S HN 0.746 nan 8.310 nan 0.000 0.501 233 A N 0.391 123.192 122.820 -0.031 0.000 2.594 233 A HA 0.664 4.983 4.320 -0.001 0.000 0.296 233 A C -1.472 176.088 177.584 -0.039 0.000 1.056 233 A CA -0.628 51.391 52.037 -0.030 0.000 0.693 233 A CB 1.260 20.244 19.000 -0.028 0.000 1.278 233 A HN 0.399 nan 8.150 nan 0.000 0.408 234 V N 1.126 121.019 119.914 -0.035 0.000 2.638 234 V HA 0.752 4.872 4.120 -0.001 0.000 0.306 234 V C -0.575 175.496 176.094 -0.038 0.000 1.052 234 V CA -0.371 61.903 62.300 -0.043 0.000 0.885 234 V CB 1.821 33.613 31.823 -0.052 0.000 0.999 234 V HN 1.005 nan 8.190 nan 0.000 0.424 235 Q N 3.380 123.156 119.800 -0.040 0.000 2.350 235 Q HA 0.342 4.682 4.340 -0.001 0.000 0.255 235 Q C -0.809 175.165 176.000 -0.043 0.000 0.951 235 Q CA -0.402 55.382 55.803 -0.031 0.000 0.751 235 Q CB 1.508 30.237 28.738 -0.015 0.000 1.296 235 Q HN 0.636 nan 8.270 nan 0.000 0.453 236 K N 2.374 122.739 120.400 -0.059 0.000 2.339 236 K HA 0.336 4.656 4.320 -0.001 0.000 0.286 236 K C -0.966 175.649 176.600 0.026 0.000 1.050 236 K CA 0.280 56.542 56.287 -0.042 0.000 0.956 236 K CB 0.461 32.939 32.500 -0.037 0.000 0.990 236 K HN 0.820 nan 8.250 nan 0.000 0.475 237 S N 2.982 118.718 115.700 0.061 0.000 2.634 237 S HA 0.602 5.072 4.470 -0.001 0.000 0.296 237 S C -0.943 173.711 174.600 0.091 0.000 1.104 237 S CA -0.783 57.455 58.200 0.063 0.000 0.920 237 S CB 1.891 65.120 63.200 0.048 0.000 1.111 237 S HN 0.701 nan 8.310 nan 0.000 0.493 238 E N -0.460 119.782 120.200 0.071 0.000 5.214 238 E HA -0.137 4.213 4.350 -0.001 0.000 0.185 238 E C 0.444 177.087 176.600 0.072 0.000 1.449 238 E CA 1.147 57.588 56.400 0.069 0.000 2.396 238 E CB -1.740 28.005 29.700 0.075 0.000 2.017 238 E HN 1.070 nan 8.360 nan 0.000 0.486 239 G N -0.789 108.045 108.800 0.058 0.000 2.695 239 G HA2 0.646 4.606 3.960 -0.001 0.000 0.213 239 G HA3 0.646 4.606 3.960 -0.001 0.000 0.213 239 G C 0.581 175.508 174.900 0.045 0.000 1.406 239 G CA 0.907 46.034 45.100 0.045 0.000 1.049 239 G HN 1.382 nan 8.290 nan 0.000 0.573 240 G N -2.231 106.571 108.800 0.004 0.000 2.760 240 G HA2 0.460 4.420 3.960 -0.001 0.000 0.246 240 G HA3 0.460 4.420 3.960 -0.001 0.000 0.246 240 G C -0.230 174.653 174.900 -0.030 0.000 1.359 240 G CA 0.133 45.202 45.100 -0.053 0.000 0.861 240 G HN 2.137 nan 8.290 nan 0.000 0.541 241 A N -0.847 121.897 122.820 -0.127 0.000 2.539 241 A HA 0.916 5.236 4.320 -0.001 0.000 0.296 241 A C -1.040 176.405 177.584 -0.232 0.000 1.073 241 A CA -0.515 51.495 52.037 -0.045 0.000 0.700 241 A CB 1.319 20.300 19.000 -0.031 0.000 1.296 241 A HN 1.449 nan 8.150 nan 0.000 0.405 242 F N 1.233 121.178 119.950 -0.009 0.000 2.546 242 F HA 0.488 5.015 4.527 -0.001 0.000 0.320 242 F C 0.621 176.412 175.800 -0.014 0.000 1.076 242 F CA -0.744 57.247 58.000 -0.015 0.000 0.928 242 F CB 2.036 41.028 39.000 -0.014 0.000 1.189 242 F HN 0.337 nan 8.300 nan 0.000 0.465 243 K N 2.772 123.255 120.400 0.138 0.000 2.154 243 K HA 0.177 4.497 4.320 -0.001 0.000 0.264 243 K C 1.057 177.718 176.600 0.102 0.000 1.008 243 K CA -0.401 55.936 56.287 0.083 0.000 0.937 243 K CB 1.148 33.669 32.500 0.036 0.000 1.002 243 K HN 0.705 nan 8.250 nan 0.000 0.469 244 L N 2.200 123.462 121.223 0.064 0.000 2.089 244 L HA -0.231 4.109 4.340 -0.001 0.000 0.213 244 L C 1.683 178.583 176.870 0.049 0.000 1.079 244 L CA 2.041 56.910 54.840 0.049 0.000 0.758 244 L CB -0.067 42.012 42.059 0.032 0.000 0.891 244 L HN 0.676 nan 8.230 nan 0.000 0.433 245 E N -0.950 119.281 120.200 0.052 0.000 2.489 245 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 245 E C 1.352 177.999 176.600 0.078 0.000 1.057 245 E CA 0.264 56.697 56.400 0.054 0.000 0.866 245 E CB 0.052 29.776 29.700 0.041 0.000 0.916 245 E HN 0.633 nan 8.360 nan 0.000 0.500 246 E N 0.727 120.984 120.200 0.094 0.000 2.166 246 E HA -0.014 4.336 4.350 -0.001 0.000 0.192 246 E C 2.076 178.733 176.600 0.095 0.000 0.967 246 E CA 0.425 56.905 56.400 0.133 0.000 0.840 246 E CB 0.352 30.183 29.700 0.219 0.000 0.795 246 E HN 0.012 nan 8.360 nan 0.000 0.470 247 V N 1.690 121.626 119.914 0.037 0.000 2.233 247 V HA -0.363 3.757 4.120 -0.001 0.000 0.247 247 V C 2.360 178.422 176.094 -0.053 0.000 1.050 247 V CA 1.943 64.199 62.300 -0.074 0.000 1.010 247 V CB -0.543 31.245 31.823 -0.059 0.000 0.637 247 V HN 0.328 nan 8.190 nan 0.000 0.444 248 M N -0.911 118.692 119.600 0.004 0.000 2.110 248 M HA -0.298 4.182 4.480 -0.001 0.000 0.257 248 M C 2.292 178.602 176.300 0.016 0.000 1.071 248 M CA 2.864 58.175 55.300 0.018 0.000 1.096 248 M CB -0.955 31.670 32.600 0.041 0.000 1.300 248 M HN 0.491 nan 8.290 nan 0.000 0.411 249 Y N 1.117 121.378 120.300 -0.065 0.000 2.081 249 Y HA -0.312 4.238 4.550 -0.001 0.000 0.280 249 Y C 2.451 178.248 175.900 -0.172 0.000 1.163 249 Y CA 2.096 60.150 58.100 -0.077 0.000 1.135 249 Y CB -0.631 37.791 38.460 -0.063 0.000 0.970 249 Y HN 0.193 nan 8.280 nan 0.000 0.498 250 A N -0.292 122.304 122.820 -0.374 0.000 1.908 250 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 250 A C 2.365 179.700 177.584 -0.416 0.000 1.181 250 A CA 2.083 53.572 52.037 -0.913 0.000 0.627 250 A CB -1.404 17.012 19.000 -0.974 0.000 0.818 250 A HN 0.409 nan 8.150 nan 0.000 0.445 251 V N -0.263 119.538 119.914 -0.189 0.000 2.343 251 V HA -0.278 3.842 4.120 -0.001 0.000 0.247 251 V C 2.532 178.700 176.094 0.124 0.000 1.051 251 V CA 2.506 64.795 62.300 -0.018 0.000 1.036 251 V CB -0.614 31.230 31.823 0.036 0.000 0.654 251 V HN 0.774 nan 8.190 nan 0.000 0.451 252 E N -0.236 119.990 120.200 0.043 0.000 2.028 252 E HA -0.175 4.174 4.350 -0.001 0.000 0.190 252 E C 2.262 178.898 176.600 0.061 0.000 0.984 252 E CA 1.773 58.220 56.400 0.079 0.000 0.800 252 E CB -0.191 29.480 29.700 -0.047 0.000 0.758 252 E HN 0.604 nan 8.360 nan 0.000 0.448 253 T N 0.686 115.163 114.554 -0.130 0.000 2.684 253 T HA -0.196 4.153 4.350 -0.001 0.000 0.267 253 T C 1.899 176.726 174.700 0.211 0.000 1.036 253 T CA 1.316 63.401 62.100 -0.024 0.000 1.148 253 T CB -0.519 68.238 68.868 -0.185 0.000 0.863 253 T HN 0.340 nan 8.240 nan 0.000 0.436 254 A N 0.913 123.924 122.820 0.319 0.000 1.927 254 A HA -0.130 4.189 4.320 -0.001 0.000 0.220 254 A C 2.042 179.671 177.584 0.074 0.000 1.185 254 A CA 1.642 53.811 52.037 0.221 0.000 0.639 254 A CB -1.209 17.891 19.000 0.166 0.000 0.820 254 A HN 0.515 nan 8.150 nan 0.000 0.451 255 F N -0.281 119.697 119.950 0.046 0.000 2.216 255 F HA -0.132 4.395 4.527 -0.001 0.000 0.300 255 F C 2.383 178.190 175.800 0.011 0.000 1.085 255 F CA 1.907 59.916 58.000 0.015 0.000 1.326 255 F CB 0.102 39.098 39.000 -0.007 0.000 1.027 255 F HN 0.263 nan 8.300 nan 0.000 0.497 256 K N 0.106 120.636 120.400 0.215 0.000 2.137 256 K HA -0.089 4.231 4.320 -0.001 0.000 0.202 256 K C 2.049 178.698 176.600 0.082 0.000 1.052 256 K CA 0.705 57.067 56.287 0.126 0.000 0.961 256 K CB 0.111 32.671 32.500 0.101 0.000 0.741 256 K HN -0.035 nan 8.250 nan 0.000 0.452 257 K N 0.860 121.311 120.400 0.085 0.000 2.001 257 K HA -0.056 4.263 4.320 -0.001 0.000 0.208 257 K C 2.247 178.808 176.600 -0.066 0.000 1.048 257 K CA 1.192 57.500 56.287 0.035 0.000 0.932 257 K CB -0.478 32.100 32.500 0.130 0.000 0.715 257 K HN 0.229 nan 8.250 nan 0.000 0.437 258 A N 2.008 124.803 122.820 -0.041 0.000 1.909 258 A HA -0.283 4.037 4.320 -0.001 0.000 0.221 258 A C 2.178 179.742 177.584 -0.033 0.000 1.223 258 A CA 2.331 54.332 52.037 -0.059 0.000 0.658 258 A CB -0.595 18.372 19.000 -0.056 0.000 0.831 258 A HN 0.307 nan 8.150 nan 0.000 0.462 259 E N -0.009 120.202 120.200 0.019 0.000 2.150 259 E HA -0.134 4.216 4.350 -0.001 0.000 0.193 259 E C 1.959 178.554 176.600 -0.010 0.000 0.985 259 E CA 1.511 57.925 56.400 0.024 0.000 0.814 259 E CB -0.294 29.439 29.700 0.055 0.000 0.752 259 E HN 0.766 nan 8.360 nan 0.000 0.466 260 E N -0.384 119.798 120.200 -0.029 0.000 2.046 260 E HA -0.134 4.216 4.350 -0.001 0.000 0.190 260 E C 1.935 178.482 176.600 -0.088 0.000 0.982 260 E CA 0.807 57.178 56.400 -0.048 0.000 0.800 260 E CB -0.092 29.581 29.700 -0.046 0.000 0.756 260 E HN 0.218 nan 8.360 nan 0.000 0.449 261 I N 1.253 121.731 120.570 -0.153 0.000 2.163 261 I HA -0.235 3.934 4.170 -0.001 0.000 0.243 261 I C 2.466 178.523 176.117 -0.100 0.000 1.085 261 I CA 1.227 62.421 61.300 -0.178 0.000 1.347 261 I CB -0.977 36.868 38.000 -0.259 0.000 1.044 261 I HN -0.011 nan 8.210 nan 0.000 0.408 262 R N 1.050 121.507 120.500 -0.072 0.000 2.103 262 R HA -0.197 4.143 4.340 -0.001 0.000 0.242 262 R C 2.251 178.533 176.300 -0.031 0.000 1.142 262 R CA 1.635 57.710 56.100 -0.041 0.000 0.960 262 R CB -0.168 30.121 30.300 -0.018 0.000 0.858 262 R HN 0.286 nan 8.270 nan 0.000 0.439 263 K N -0.077 120.306 120.400 -0.029 0.000 2.032 263 K HA -0.156 4.164 4.320 -0.001 0.000 0.209 263 K C 2.042 178.628 176.600 -0.024 0.000 1.048 263 K CA 1.831 58.106 56.287 -0.021 0.000 0.927 263 K CB -0.240 32.250 32.500 -0.017 0.000 0.712 263 K HN 0.206 nan 8.250 nan 0.000 0.441 264 L N 0.685 121.886 121.223 -0.036 0.000 2.046 264 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 264 L C 2.384 179.237 176.870 -0.028 0.000 1.077 264 L CA 1.169 55.988 54.840 -0.034 0.000 0.747 264 L CB -0.537 41.492 42.059 -0.050 0.000 0.896 264 L HN 0.182 nan 8.230 nan 0.000 0.432 265 I N -0.622 119.928 120.570 -0.034 0.000 2.127 265 I HA -0.311 3.859 4.170 -0.001 0.000 0.241 265 I C 2.406 178.514 176.117 -0.016 0.000 1.075 265 I CA 1.124 62.409 61.300 -0.025 0.000 1.334 265 I CB -0.213 37.770 38.000 -0.029 0.000 1.040 265 I HN 0.196 nan 8.210 nan 0.000 0.405 266 L N 0.486 121.701 121.223 -0.014 0.000 2.093 266 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 266 L C 2.452 179.319 176.870 -0.006 0.000 1.085 266 L CA 1.699 56.534 54.840 -0.008 0.000 0.755 266 L CB -1.085 40.970 42.059 -0.006 0.000 0.904 266 L HN 0.324 nan 8.230 nan 0.000 0.435 267 E N -0.787 119.408 120.200 -0.008 0.000 2.152 267 E HA -0.169 4.181 4.350 -0.001 0.000 0.192 267 E C 2.104 178.701 176.600 -0.004 0.000 0.983 267 E CA 0.947 57.343 56.400 -0.005 0.000 0.818 267 E CB 0.166 29.862 29.700 -0.006 0.000 0.758 267 E HN 0.437 nan 8.360 nan 0.000 0.467 268 A N 0.475 123.291 122.820 -0.006 0.000 1.929 268 A HA -0.066 4.254 4.320 -0.001 0.000 0.216 268 A C 2.339 179.922 177.584 -0.001 0.000 1.176 268 A CA 0.951 52.986 52.037 -0.003 0.000 0.628 268 A CB -0.421 18.576 19.000 -0.004 0.000 0.816 268 A HN 0.205 nan 8.150 nan 0.000 0.444 269 V N 0.140 120.053 119.914 -0.003 0.000 2.358 269 V HA -0.184 3.936 4.120 -0.001 0.000 0.246 269 V C 2.615 178.709 176.094 -0.000 0.000 1.047 269 V CA 2.132 64.432 62.300 -0.001 0.000 1.035 269 V CB -0.579 31.243 31.823 -0.002 0.000 0.658 269 V HN 0.475 nan 8.190 nan 0.000 0.452 270 E N 0.012 120.212 120.200 -0.001 0.000 2.072 270 E HA -0.171 4.178 4.350 -0.001 0.000 0.190 270 E C 2.221 178.821 176.600 0.001 0.000 0.982 270 E CA 0.870 57.270 56.400 0.000 0.000 0.803 270 E CB -0.328 29.372 29.700 -0.000 0.000 0.755 270 E HN 0.481 nan 8.360 nan 0.000 0.453 271 K N 0.442 120.842 120.400 0.001 0.000 2.113 271 K HA -0.151 4.168 4.320 -0.001 0.000 0.208 271 K C 1.814 178.415 176.600 0.002 0.000 1.047 271 K CA 1.342 57.630 56.287 0.001 0.000 0.928 271 K CB -0.031 32.470 32.500 0.002 0.000 0.716 271 K HN 0.058 nan 8.250 nan 0.000 0.446 272 A N 0.749 123.570 122.820 0.002 0.000 2.119 272 A HA -0.064 4.255 4.320 -0.001 0.000 0.216 272 A C 1.511 179.096 177.584 0.002 0.000 1.152 272 A CA 0.877 52.915 52.037 0.003 0.000 0.708 272 A CB -0.050 18.952 19.000 0.003 0.000 0.805 272 A HN 0.270 nan 8.150 nan 0.000 0.460 273 K N -0.257 120.144 120.400 0.002 0.000 2.486 273 K HA 0.045 4.365 4.320 -0.001 0.000 0.194 273 K C 0.684 177.285 176.600 0.002 0.000 1.033 273 K CA 0.069 56.357 56.287 0.002 0.000 1.004 273 K CB 0.066 32.567 32.500 0.002 0.000 0.798 273 K HN 0.321 nan 8.250 nan 0.000 0.495 274 Q N 0.000 119.801 119.800 0.002 0.000 2.315 274 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 274 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 274 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 274 Q HN 0.000 nan 8.270 nan 0.000 0.481