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 2z0i_1_B DATA FIRST_RESID 6 DATA SEQUENCE VLHSGYFHPL LRSWQTAAST VSASNLIYPI FVTDVPDDVQ PIASLPGVAR DATA SEQUENCE YGVNQLEEXL RPLVEAGLRC VLIFGVPXXX XXXXXXXXXX SEDSPTIEAV DATA SEQUENCE RLLRKTFPSL LVACDVCLXX XXXXXXXXXX XXXXXXXSEE SRQRLAEVAL DATA SEQUENCE AYAKAGCQVV APSDXXDGRV EAIKAALLKH GLGNRVSVXS YSAKFASCFY DATA SEQUENCE GPFXXXXXXX XXXXXXXXYQ LPPGARGLAL RAVARDIQEG ADXLXVKPGL DATA SEQUENCE PYLDXVREVK DKHPELPLAV YQVSGEFAXL WHGAQAGAFD LRTAVLETXT DATA SEQUENCE AFRRAGADII ITYFAPQLLK WLK 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.165 176.094 0.118 0.000 1.182 6 V CA 0.000 62.349 62.300 0.083 0.000 1.235 6 V CB 0.000 31.865 31.823 0.070 0.000 1.184 7 L N 1.830 123.149 121.223 0.161 0.000 2.885 7 L HA 0.241 4.580 4.340 -0.003 0.000 0.251 7 L C 2.006 179.061 176.870 0.310 0.000 1.071 7 L CA -0.039 54.933 54.840 0.221 0.000 0.956 7 L CB -0.090 42.090 42.059 0.202 0.000 1.483 7 L HN 0.850 nan 8.230 nan 0.000 0.525 8 H N 1.409 120.548 119.070 0.115 0.000 2.460 8 H HA -0.135 4.419 4.556 -0.003 0.000 0.297 8 H C 1.989 177.294 175.328 -0.040 0.000 1.103 8 H CA 1.829 57.818 56.048 -0.098 0.000 1.292 8 H CB 0.336 30.044 29.762 -0.090 0.000 1.376 8 H HN 0.389 nan 8.280 nan 0.000 0.531 9 S N -1.093 114.811 115.700 0.339 0.000 2.561 9 S HA 0.039 4.508 4.470 -0.003 0.000 0.225 9 S C 2.221 177.061 174.600 0.399 0.000 0.977 9 S CA 0.360 58.873 58.200 0.521 0.000 0.926 9 S CB -0.278 63.105 63.200 0.305 0.000 0.769 9 S HN 0.422 nan 8.310 nan 0.000 0.533 10 G N 0.110 109.095 108.800 0.309 0.000 2.744 10 G HA2 0.281 4.240 3.960 -0.003 0.000 0.211 10 G HA3 0.281 4.240 3.960 -0.003 0.000 0.211 10 G C 0.637 175.719 174.900 0.302 0.000 1.143 10 G CA 0.885 46.166 45.100 0.301 0.000 0.788 10 G HN 0.757 nan 8.290 nan 0.000 0.534 11 Y N -3.289 116.905 120.300 -0.177 0.000 2.610 11 Y HA 0.310 4.859 4.550 -0.002 0.000 0.102 11 Y C 1.446 176.906 175.900 -0.733 0.000 0.950 11 Y CA -0.706 57.172 58.100 -0.370 0.000 1.839 11 Y CB -0.518 37.830 38.460 -0.186 0.000 1.162 11 Y HN 0.431 nan 8.280 nan 0.000 0.205 12 F N 0.827 120.580 119.950 -0.329 0.000 3.094 12 F HA -0.278 4.247 4.527 -0.003 0.000 0.290 12 F C -0.429 175.388 175.800 0.029 0.000 0.799 12 F CA 1.514 59.394 58.000 -0.199 0.000 0.979 12 F CB -2.406 36.541 39.000 -0.089 0.000 1.296 12 F HN 0.818 nan 8.300 nan 0.000 0.410 13 H N 1.294 120.193 119.070 -0.284 0.000 2.954 13 H HA 0.274 4.829 4.556 -0.003 0.000 0.361 13 H C -2.200 173.005 175.328 -0.205 0.000 1.122 13 H CA -1.155 54.774 56.048 -0.199 0.000 1.217 13 H CB 2.458 32.020 29.762 -0.334 0.000 1.776 13 H HN -0.212 nan 8.280 nan 0.000 0.533 14 P HA -0.232 nan 4.420 nan 0.000 0.216 14 P C 1.592 178.830 177.300 -0.102 0.000 1.167 14 P CA 1.095 64.087 63.100 -0.180 0.000 0.914 14 P CB 0.529 32.067 31.700 -0.269 0.000 0.793 15 L N -1.181 120.059 121.223 0.029 0.000 2.083 15 L HA -0.088 4.251 4.340 -0.003 0.000 0.209 15 L C 2.531 178.931 176.870 -0.783 0.000 1.083 15 L CA 1.528 56.140 54.840 -0.380 0.000 0.752 15 L CB -1.663 40.144 42.059 -0.420 0.000 0.899 15 L HN -0.158 nan 8.230 nan 0.000 0.433 16 L N -0.443 120.471 121.223 -0.515 0.000 2.141 16 L HA -0.113 4.225 4.340 -0.003 0.000 0.209 16 L C 2.625 179.363 176.870 -0.221 0.000 1.094 16 L CA 1.579 56.129 54.840 -0.484 0.000 0.763 16 L CB -0.576 41.211 42.059 -0.454 0.000 0.908 16 L HN 0.248 nan 8.230 nan 0.000 0.437 17 R N -1.757 118.651 120.500 -0.153 0.000 2.189 17 R HA -0.062 4.276 4.340 -0.003 0.000 0.218 17 R C 2.417 178.644 176.300 -0.122 0.000 1.074 17 R CA 0.985 57.035 56.100 -0.083 0.000 0.991 17 R CB -0.325 29.949 30.300 -0.044 0.000 0.883 17 R HN 0.370 nan 8.270 nan 0.000 0.457 18 S N 0.199 115.776 115.700 -0.205 0.000 2.345 18 S HA -0.133 4.336 4.470 -0.003 0.000 0.220 18 S C 1.472 176.052 174.600 -0.033 0.000 1.031 18 S CA 0.861 58.957 58.200 -0.173 0.000 0.996 18 S CB -0.119 62.909 63.200 -0.286 0.000 0.882 18 S HN 0.436 nan 8.310 nan 0.000 0.445 19 W N 1.395 122.672 121.300 -0.038 0.000 2.421 19 W HA 0.057 4.716 4.660 -0.003 0.000 0.270 19 W C 2.304 178.792 176.519 -0.051 0.000 1.233 19 W CA 0.560 57.881 57.345 -0.041 0.000 1.226 19 W CB -1.276 28.159 29.460 -0.042 0.000 1.121 19 W HN 0.462 nan 8.180 nan 0.000 0.579 20 Q N -0.480 119.398 119.800 0.130 0.000 2.435 20 Q HA -0.063 4.275 4.340 -0.003 0.000 0.207 20 Q C 1.721 177.702 176.000 -0.032 0.000 0.956 20 Q CA 1.257 57.073 55.803 0.023 0.000 0.917 20 Q CB -0.106 28.596 28.738 -0.060 0.000 0.997 20 Q HN 0.028 nan 8.270 nan 0.000 0.497 21 T N -1.218 113.323 114.554 -0.020 0.000 3.231 21 T HA 0.585 4.933 4.350 -0.003 0.000 0.292 21 T C 0.176 174.873 174.700 -0.005 0.000 1.001 21 T CA 0.245 62.321 62.100 -0.040 0.000 0.920 21 T CB -0.216 68.609 68.868 -0.072 0.000 1.140 21 T HN 0.269 nan 8.240 nan 0.000 0.525 22 A N 0.587 123.429 122.820 0.038 0.000 2.364 22 A HA 0.623 4.941 4.320 -0.003 0.000 0.258 22 A C 1.776 179.376 177.584 0.028 0.000 1.131 22 A CA 0.440 52.509 52.037 0.054 0.000 0.800 22 A CB -0.749 18.313 19.000 0.104 0.000 1.086 22 A HN 1.559 nan 8.150 nan 0.000 0.508 23 A N -1.480 121.358 122.820 0.029 0.000 3.420 23 A HA -0.200 4.118 4.320 -0.003 0.000 0.269 23 A C 1.573 179.165 177.584 0.014 0.000 1.122 23 A CA 2.206 54.254 52.037 0.019 0.000 1.023 23 A CB -1.976 17.032 19.000 0.013 0.000 1.099 23 A HN 2.067 nan 8.150 nan 0.000 0.860 24 S N -1.200 114.505 115.700 0.009 0.000 2.629 24 S HA 0.317 4.786 4.470 -0.003 0.000 0.236 24 S C 0.715 175.318 174.600 0.004 0.000 1.010 24 S CA 1.297 59.498 58.200 0.002 0.000 0.981 24 S CB -0.207 62.983 63.200 -0.017 0.000 0.919 24 S HN 1.271 nan 8.310 nan 0.000 0.514 25 T N 1.909 116.469 114.554 0.010 0.000 2.946 25 T HA 0.270 4.618 4.350 -0.003 0.000 0.311 25 T C -0.305 174.406 174.700 0.018 0.000 1.063 25 T CA 0.234 62.341 62.100 0.011 0.000 1.139 25 T CB 0.300 69.179 68.868 0.017 0.000 0.994 25 T HN 0.061 nan 8.240 nan 0.000 0.547 26 V N 5.287 125.213 119.914 0.020 0.000 2.370 26 V HA 0.557 4.676 4.120 -0.003 0.000 0.283 26 V C 0.318 176.431 176.094 0.032 0.000 1.023 26 V CA -0.638 61.682 62.300 0.033 0.000 0.857 26 V CB 1.377 33.226 31.823 0.043 0.000 0.985 26 V HN 0.972 nan 8.190 nan 0.000 0.443 27 S N 3.256 118.974 115.700 0.030 0.000 2.648 27 S HA 0.717 5.186 4.470 -0.003 0.000 0.305 27 S C 1.201 175.814 174.600 0.021 0.000 1.094 27 S CA 0.131 58.345 58.200 0.023 0.000 0.983 27 S CB 2.013 65.222 63.200 0.015 0.000 1.101 27 S HN 0.932 nan 8.310 nan 0.000 0.514 28 A N 1.723 124.550 122.820 0.013 0.000 2.067 28 A HA 0.007 4.326 4.320 -0.003 0.000 0.219 28 A C 2.146 179.725 177.584 -0.007 0.000 1.158 28 A CA 1.875 53.913 52.037 0.002 0.000 0.661 28 A CB -1.081 17.913 19.000 -0.011 0.000 0.801 28 A HN 1.124 nan 8.150 nan 0.000 0.452 29 S N 0.599 116.296 115.700 -0.005 0.000 2.406 29 S HA -0.097 4.371 4.470 -0.003 0.000 0.228 29 S C 1.166 175.757 174.600 -0.014 0.000 1.020 29 S CA 0.938 59.131 58.200 -0.011 0.000 0.965 29 S CB -0.527 62.669 63.200 -0.007 0.000 0.798 29 S HN 0.593 nan 8.310 nan 0.000 0.488 30 N N 1.647 120.344 118.700 -0.006 0.000 2.421 30 N HA 0.272 5.010 4.740 -0.003 0.000 0.201 30 N C -0.489 175.009 175.510 -0.021 0.000 1.198 30 N CA 0.279 53.323 53.050 -0.010 0.000 0.838 30 N CB -0.038 38.455 38.487 0.009 0.000 1.011 30 N HN 0.502 nan 8.380 nan 0.000 0.463 31 L N 0.682 121.892 121.223 -0.023 0.000 2.362 31 L HA 0.599 4.937 4.340 -0.003 0.000 0.271 31 L C -0.299 176.543 176.870 -0.046 0.000 1.002 31 L CA -0.641 54.182 54.840 -0.028 0.000 0.818 31 L CB 2.297 44.359 42.059 0.005 0.000 1.298 31 L HN -0.190 nan 8.230 nan 0.000 0.420 32 I N 2.164 122.690 120.570 -0.073 0.000 2.497 32 I HA 0.193 4.361 4.170 -0.003 0.000 0.284 32 I C -1.412 174.668 176.117 -0.062 0.000 1.060 32 I CA -0.589 60.660 61.300 -0.085 0.000 1.071 32 I CB 2.091 39.999 38.000 -0.153 0.000 1.216 32 I HN 0.448 nan 8.210 nan 0.000 0.442 33 Y N 9.261 129.480 120.300 -0.135 0.000 2.425 33 Y HA 0.445 4.994 4.550 -0.002 0.000 0.347 33 Y C -2.456 173.387 175.900 -0.095 0.000 0.976 33 Y CA -2.816 55.219 58.100 -0.109 0.000 1.190 33 Y CB 0.948 39.366 38.460 -0.070 0.000 1.136 33 Y HN 0.322 nan 8.280 nan 0.000 0.517 34 P HA 0.184 nan 4.420 nan 0.000 0.271 34 P C -0.838 176.051 177.300 -0.685 0.000 1.220 34 P CA 0.255 63.164 63.100 -0.318 0.000 0.768 34 P CB 0.416 32.164 31.700 0.080 0.000 0.848 35 I N -0.295 120.006 120.570 -0.448 0.000 2.569 35 I HA 0.599 4.767 4.170 -0.003 0.000 0.296 35 I C -1.072 174.890 176.117 -0.258 0.000 1.028 35 I CA -1.114 59.933 61.300 -0.422 0.000 1.082 35 I CB 1.700 39.589 38.000 -0.185 0.000 1.264 35 I HN 0.001 nan 8.210 nan 0.000 0.429 36 F N 4.625 124.699 119.950 0.207 0.000 2.436 36 F HA 0.678 5.203 4.527 -0.003 0.000 0.340 36 F C 0.035 175.940 175.800 0.175 0.000 1.113 36 F CA -0.939 57.187 58.000 0.208 0.000 1.022 36 F CB 1.950 41.014 39.000 0.107 0.000 1.128 36 F HN 0.161 nan 8.300 nan 0.000 0.466 37 V N 1.889 122.001 119.914 0.330 0.000 2.628 37 V HA 0.681 4.800 4.120 -0.003 0.000 0.306 37 V C -0.037 176.155 176.094 0.163 0.000 1.045 37 V CA -0.757 61.673 62.300 0.218 0.000 0.905 37 V CB 1.976 33.896 31.823 0.162 0.000 0.997 37 V HN 0.915 nan 8.190 nan 0.000 0.436 38 T N -0.715 113.911 114.554 0.119 0.000 2.905 38 T HA 0.457 4.806 4.350 -0.003 0.000 0.283 38 T C 0.386 175.117 174.700 0.051 0.000 1.031 38 T CA -0.525 61.616 62.100 0.069 0.000 1.002 38 T CB 1.791 70.684 68.868 0.041 0.000 1.200 38 T HN 0.477 nan 8.240 nan 0.000 0.560 39 D N 0.358 120.775 120.400 0.029 0.000 2.075 39 D HA 0.018 4.656 4.640 -0.003 0.000 0.196 39 D C 0.530 176.841 176.300 0.019 0.000 0.985 39 D CA 0.820 54.832 54.000 0.020 0.000 0.834 39 D CB -0.619 40.186 40.800 0.008 0.000 0.987 39 D HN 0.384 nan 8.370 nan 0.000 0.452 40 V N 3.300 123.222 119.914 0.013 0.000 2.479 40 V HA -0.068 4.051 4.120 -0.003 0.000 0.284 40 V C -1.367 174.741 176.094 0.023 0.000 0.981 40 V CA -0.296 62.011 62.300 0.012 0.000 1.139 40 V CB 0.416 32.241 31.823 0.003 0.000 0.947 40 V HN 0.092 nan 8.190 nan 0.000 0.468 41 P HA -0.110 nan 4.420 nan 0.000 0.215 41 P C 0.190 177.514 177.300 0.039 0.000 1.157 41 P CA 1.231 64.351 63.100 0.033 0.000 0.874 41 P CB 0.106 31.820 31.700 0.023 0.000 0.790 42 D N -0.229 120.187 120.400 0.027 0.000 2.557 42 D HA 0.321 4.959 4.640 -0.003 0.000 0.236 42 D C -0.628 175.681 176.300 0.015 0.000 1.154 42 D CA 0.033 54.049 54.000 0.027 0.000 0.985 42 D CB -0.362 40.450 40.800 0.019 0.000 1.010 42 D HN 0.079 nan 8.370 nan 0.000 0.516 43 D N 0.030 120.439 120.400 0.015 0.000 2.654 43 D HA 0.418 5.056 4.640 -0.003 0.000 0.231 43 D C -1.470 174.800 176.300 -0.050 0.000 1.239 43 D CA -0.926 53.065 54.000 -0.015 0.000 0.790 43 D CB 1.754 42.546 40.800 -0.013 0.000 1.480 43 D HN -0.062 nan 8.370 nan 0.000 0.442 44 V N 0.422 120.270 119.914 -0.110 0.000 2.658 44 V HA 0.475 4.593 4.120 -0.003 0.000 0.259 44 V C -0.871 175.093 176.094 -0.216 0.000 0.933 44 V CA -0.808 61.342 62.300 -0.250 0.000 0.871 44 V CB 0.823 32.454 31.823 -0.321 0.000 1.062 44 V HN 0.495 nan 8.190 nan 0.000 0.479 45 Q N 5.780 125.477 119.800 -0.172 0.000 2.344 45 Q HA 0.353 4.692 4.340 -0.003 0.000 0.253 45 Q C -2.339 173.570 176.000 -0.153 0.000 1.050 45 Q CA -1.478 54.244 55.803 -0.135 0.000 0.912 45 Q CB 1.697 30.372 28.738 -0.105 0.000 1.258 45 Q HN 0.572 nan 8.270 nan 0.000 0.443 46 P HA 0.143 nan 4.420 nan 0.000 0.279 46 P C -0.615 176.612 177.300 -0.121 0.000 1.239 46 P CA -0.062 62.965 63.100 -0.122 0.000 0.789 46 P CB 1.074 32.717 31.700 -0.094 0.000 0.933 47 I N 2.460 122.948 120.570 -0.135 0.000 2.312 47 I HA 0.185 4.353 4.170 -0.003 0.000 0.290 47 I C 1.654 177.677 176.117 -0.156 0.000 1.008 47 I CA -0.613 60.587 61.300 -0.166 0.000 1.226 47 I CB 1.462 39.327 38.000 -0.225 0.000 1.371 47 I HN 0.363 nan 8.210 nan 0.000 0.468 48 A N 4.341 127.090 122.820 -0.118 0.000 1.933 48 A HA -0.161 4.157 4.320 -0.003 0.000 0.218 48 A C 2.292 179.821 177.584 -0.092 0.000 1.175 48 A CA 2.057 54.042 52.037 -0.086 0.000 0.628 48 A CB -0.444 18.529 19.000 -0.046 0.000 0.814 48 A HN 0.781 nan 8.150 nan 0.000 0.444 49 S N -1.031 114.608 115.700 -0.100 0.000 2.461 49 S HA 0.193 4.661 4.470 -0.003 0.000 0.228 49 S C 0.569 175.066 174.600 -0.171 0.000 1.005 49 S CA 0.376 58.537 58.200 -0.066 0.000 0.942 49 S CB -0.293 62.877 63.200 -0.050 0.000 0.776 49 S HN 0.328 nan 8.310 nan 0.000 0.514 50 L N 2.224 123.268 121.223 -0.297 0.000 2.445 50 L HA 0.467 4.805 4.340 -0.003 0.000 0.252 50 L C -2.968 173.612 176.870 -0.484 0.000 1.105 50 L CA -2.238 52.288 54.840 -0.524 0.000 0.943 50 L CB 1.331 43.037 42.059 -0.587 0.000 1.277 50 L HN -0.093 nan 8.230 nan 0.000 0.465 51 P HA 0.025 nan 4.420 nan 0.000 0.261 51 P C 1.021 178.150 177.300 -0.286 0.000 1.183 51 P CA 1.021 63.770 63.100 -0.585 0.000 0.761 51 P CB 0.914 31.681 31.700 -1.555 0.000 0.785 52 G N 1.482 110.225 108.800 -0.095 0.000 2.320 52 G HA2 -0.239 3.720 3.960 -0.003 0.000 0.242 52 G HA3 -0.239 3.720 3.960 -0.003 0.000 0.242 52 G C 0.148 175.108 174.900 0.100 0.000 1.033 52 G CA -0.003 45.140 45.100 0.070 0.000 0.620 52 G HN 0.536 nan 8.290 nan 0.000 0.517 53 V N 1.461 121.368 119.914 -0.011 0.000 2.546 53 V HA 0.746 4.865 4.120 -0.003 0.000 0.284 53 V C 0.662 176.802 176.094 0.077 0.000 1.050 53 V CA 0.442 62.780 62.300 0.065 0.000 0.981 53 V CB 1.214 32.961 31.823 -0.128 0.000 0.990 53 V HN 1.551 nan 8.190 nan 0.000 0.474 54 A N 4.733 127.692 122.820 0.231 0.000 2.594 54 A HA 0.769 5.087 4.320 -0.003 0.000 0.291 54 A C -0.591 177.096 177.584 0.172 0.000 1.105 54 A CA -0.983 51.076 52.037 0.035 0.000 0.694 54 A CB 1.507 20.330 19.000 -0.295 0.000 1.291 54 A HN 0.740 nan 8.150 nan 0.000 0.410 55 R N 1.212 121.716 120.500 0.007 0.000 2.565 55 R HA 0.369 4.707 4.340 -0.003 0.000 0.286 55 R C -1.356 174.982 176.300 0.063 0.000 1.256 55 R CA -0.079 56.100 56.100 0.131 0.000 1.238 55 R CB 0.002 30.317 30.300 0.027 0.000 1.153 55 R HN 0.618 nan 8.270 nan 0.000 0.553 56 Y N 0.270 120.635 120.300 0.109 0.000 2.314 56 Y HA 0.284 4.832 4.550 -0.003 0.000 0.334 56 Y C 1.566 177.511 175.900 0.075 0.000 1.266 56 Y CA -0.076 58.074 58.100 0.084 0.000 1.391 56 Y CB 0.528 39.043 38.460 0.092 0.000 1.306 56 Y HN 0.485 nan 8.280 nan 0.000 0.558 57 G N -0.014 108.908 108.800 0.204 0.000 2.488 57 G HA2 0.380 4.338 3.960 -0.003 0.000 0.318 57 G HA3 0.380 4.338 3.960 -0.003 0.000 0.318 57 G C 0.561 175.537 174.900 0.127 0.000 1.188 57 G CA -0.713 44.465 45.100 0.130 0.000 0.944 57 G HN 0.571 nan 8.290 nan 0.000 0.495 58 V N 1.157 121.123 119.914 0.087 0.000 2.250 58 V HA -0.316 3.803 4.120 -0.003 0.000 0.250 58 V C 2.499 178.631 176.094 0.063 0.000 1.060 58 V CA 2.473 64.813 62.300 0.067 0.000 1.030 58 V CB -1.068 30.779 31.823 0.039 0.000 0.643 58 V HN 0.766 nan 8.190 nan 0.000 0.445 59 N N 0.681 119.414 118.700 0.055 0.000 2.000 59 N HA -0.210 4.528 4.740 -0.003 0.000 0.197 59 N C 1.131 176.682 175.510 0.068 0.000 1.076 59 N CA 1.335 54.414 53.050 0.048 0.000 0.869 59 N CB -0.317 38.194 38.487 0.040 0.000 1.068 59 N HN 0.690 nan 8.380 nan 0.000 0.426 60 Q N 1.410 121.264 119.800 0.090 0.000 3.107 60 Q HA 0.095 4.433 4.340 -0.003 0.000 0.268 60 Q C 0.306 176.411 176.000 0.175 0.000 1.382 60 Q CA 0.133 56.010 55.803 0.123 0.000 0.927 60 Q CB 0.399 29.215 28.738 0.131 0.000 1.755 60 Q HN 0.404 nan 8.270 nan 0.000 0.545 61 L N 1.234 122.531 121.223 0.123 0.000 2.600 61 L HA 0.099 4.438 4.340 -0.003 0.000 0.213 61 L C 1.823 178.739 176.870 0.076 0.000 1.045 61 L CA 1.119 56.017 54.840 0.098 0.000 0.863 61 L CB 0.332 42.449 42.059 0.097 0.000 1.189 61 L HN 0.577 nan 8.230 nan 0.000 0.484 62 E N -0.340 119.928 120.200 0.113 0.000 2.516 62 E HA -0.047 4.301 4.350 -0.003 0.000 0.199 62 E C 0.139 176.835 176.600 0.159 0.000 1.069 62 E CA 0.066 56.584 56.400 0.196 0.000 0.876 62 E CB -0.130 29.629 29.700 0.098 0.000 0.843 62 E HN 0.557 nan 8.360 nan 0.000 0.530 66 R N 2.139 122.644 120.500 0.009 0.000 2.096 66 R HA -0.137 4.201 4.340 -0.003 0.000 0.240 66 R C -0.744 175.524 176.300 -0.053 0.000 1.139 66 R CA 2.520 58.655 56.100 0.057 0.000 0.952 66 R CB -0.822 29.654 30.300 0.292 0.000 0.854 66 R HN 0.266 nan 8.270 nan 0.000 0.436 67 P HA -0.164 nan 4.420 nan 0.000 0.218 67 P C 1.263 178.501 177.300 -0.104 0.000 1.149 67 P CA 1.370 64.439 63.100 -0.052 0.000 0.817 67 P CB -0.051 31.628 31.700 -0.035 0.000 0.785 68 L N -0.727 120.404 121.223 -0.153 0.000 2.072 68 L HA -0.089 4.249 4.340 -0.003 0.000 0.205 68 L C 2.770 179.520 176.870 -0.200 0.000 1.079 68 L CA 1.056 55.781 54.840 -0.192 0.000 0.752 68 L CB -1.153 40.765 42.059 -0.235 0.000 0.906 68 L HN -0.191 nan 8.230 nan 0.000 0.436 69 V N -0.245 119.505 119.914 -0.272 0.000 2.392 69 V HA -0.236 3.883 4.120 -0.003 0.000 0.249 69 V C 2.524 178.523 176.094 -0.158 0.000 1.059 69 V CA 1.538 63.664 62.300 -0.290 0.000 1.051 69 V CB -0.539 30.962 31.823 -0.537 0.000 0.658 69 V HN 0.436 nan 8.190 nan 0.000 0.455 70 E N 0.454 120.585 120.200 -0.115 0.000 2.153 70 E HA -0.158 4.190 4.350 -0.003 0.000 0.194 70 E C 2.369 178.932 176.600 -0.062 0.000 0.988 70 E CA 1.441 57.805 56.400 -0.060 0.000 0.811 70 E CB -0.439 29.240 29.700 -0.035 0.000 0.746 70 E HN 0.603 nan 8.360 nan 0.000 0.466 71 A N 0.059 122.829 122.820 -0.084 0.000 1.930 71 A HA 0.065 4.384 4.320 -0.003 0.000 0.217 71 A C 1.898 179.440 177.584 -0.070 0.000 1.175 71 A CA 2.032 54.021 52.037 -0.079 0.000 0.627 71 A CB -0.116 18.820 19.000 -0.106 0.000 0.815 71 A HN 0.363 nan 8.150 nan 0.000 0.443 72 G N -2.644 106.106 108.800 -0.083 0.000 3.290 72 G HA2 0.110 4.069 3.960 -0.003 0.000 0.220 72 G HA3 0.110 4.069 3.960 -0.003 0.000 0.220 72 G C -0.070 174.783 174.900 -0.078 0.000 0.940 72 G CA -0.085 44.975 45.100 -0.066 0.000 0.884 72 G HN 0.621 nan 8.290 nan 0.000 0.649 73 L N 1.377 122.534 121.223 -0.111 0.000 2.559 73 L HA 0.433 4.771 4.340 -0.003 0.000 0.282 73 L C 1.407 178.218 176.870 -0.098 0.000 1.232 73 L CA 0.648 55.419 54.840 -0.114 0.000 0.885 73 L CB 0.459 42.420 42.059 -0.163 0.000 1.131 73 L HN 0.161 nan 8.230 nan 0.000 0.498 74 R N 3.054 123.513 120.500 -0.069 0.000 2.369 74 R HA 0.275 4.614 4.340 -0.003 0.000 0.210 74 R C -0.370 175.902 176.300 -0.047 0.000 0.881 74 R CA 0.373 56.442 56.100 -0.053 0.000 1.031 74 R CB -0.102 30.176 30.300 -0.037 0.000 1.184 74 R HN 0.668 nan 8.270 nan 0.000 0.581 75 C N 0.418 119.690 119.300 -0.047 0.000 3.285 75 C HA 0.706 5.165 4.460 -0.003 0.000 0.325 75 C C -1.358 173.611 174.990 -0.036 0.000 1.304 75 C CA -0.613 58.379 59.018 -0.043 0.000 1.319 75 C CB 1.486 29.198 27.740 -0.048 0.000 1.640 75 C HN 0.158 nan 8.230 nan 0.000 0.477 76 V N 2.922 122.808 119.914 -0.047 0.000 2.971 76 V HA 0.662 4.781 4.120 -0.003 0.000 0.309 76 V C -1.199 174.822 176.094 -0.121 0.000 1.130 76 V CA -0.727 61.537 62.300 -0.060 0.000 0.964 76 V CB 1.775 33.578 31.823 -0.034 0.000 1.029 76 V HN 1.014 nan 8.190 nan 0.000 0.427 77 L N 4.219 125.327 121.223 -0.193 0.000 2.283 77 L HA 0.574 4.912 4.340 -0.003 0.000 0.281 77 L C -0.734 175.859 176.870 -0.462 0.000 1.033 77 L CA -0.691 53.961 54.840 -0.312 0.000 0.848 77 L CB 0.869 42.741 42.059 -0.313 0.000 1.226 77 L HN 0.706 nan 8.230 nan 0.000 0.429 78 I N 4.866 125.236 120.570 -0.334 0.000 2.648 78 I HA 0.076 4.244 4.170 -0.003 0.000 0.284 78 I C -0.352 175.543 176.117 -0.370 0.000 1.153 78 I CA 0.962 62.130 61.300 -0.220 0.000 1.426 78 I CB 0.200 38.177 38.000 -0.039 0.000 1.381 78 I HN 0.271 nan 8.210 nan 0.000 0.571 79 F N 3.372 123.393 119.950 0.119 0.000 2.539 79 F HA 0.579 5.104 4.527 -0.003 0.000 0.318 79 F C 0.663 176.602 175.800 0.230 0.000 1.135 79 F CA -0.953 57.186 58.000 0.231 0.000 0.915 79 F CB 1.797 41.048 39.000 0.419 0.000 1.176 79 F HN 0.478 nan 8.300 nan 0.000 0.440 80 G N 1.950 110.974 108.800 0.375 0.000 2.355 80 G HA2 0.505 4.463 3.960 -0.003 0.000 0.276 80 G HA3 0.505 4.463 3.960 -0.003 0.000 0.276 80 G C -1.179 173.836 174.900 0.191 0.000 1.198 80 G CA -0.372 44.876 45.100 0.248 0.000 0.876 80 G HN 0.470 nan 8.290 nan 0.000 0.478 81 V N 6.117 126.113 119.914 0.137 0.000 2.380 81 V HA 0.263 4.382 4.120 -0.003 0.000 0.268 81 V C -1.707 174.403 176.094 0.027 0.000 1.008 81 V CA -1.157 61.174 62.300 0.052 0.000 0.823 81 V CB 1.194 33.030 31.823 0.021 0.000 1.053 81 V HN 0.727 nan 8.190 nan 0.000 0.446 97 E N 1.042 121.212 120.200 -0.051 0.000 2.204 97 E HA -0.128 4.220 4.350 -0.003 0.000 0.194 97 E C 0.188 176.757 176.600 -0.053 0.000 0.989 97 E CA 0.901 57.267 56.400 -0.057 0.000 0.824 97 E CB 0.018 29.692 29.700 -0.042 0.000 0.756 97 E HN 0.469 nan 8.360 nan 0.000 0.477 98 D N 0.503 120.879 120.400 -0.040 0.000 2.340 98 D HA -0.004 4.635 4.640 -0.003 0.000 0.220 98 D C 0.296 176.577 176.300 -0.031 0.000 1.039 98 D CA 0.216 54.198 54.000 -0.030 0.000 0.866 98 D CB 0.132 40.920 40.800 -0.020 0.000 0.913 98 D HN -0.113 nan 8.370 nan 0.000 0.523 99 S N 2.092 117.763 115.700 -0.047 0.000 2.544 99 S HA 0.005 4.473 4.470 -0.003 0.000 0.290 99 S C -1.095 173.482 174.600 -0.040 0.000 1.276 99 S CA -1.090 57.083 58.200 -0.045 0.000 1.075 99 S CB 1.045 64.194 63.200 -0.085 0.000 0.849 99 S HN -0.005 nan 8.310 nan 0.000 0.494 100 P HA -0.123 nan 4.420 nan 0.000 0.216 100 P C 1.514 178.825 177.300 0.019 0.000 1.150 100 P CA 1.383 64.494 63.100 0.019 0.000 0.837 100 P CB -0.222 31.507 31.700 0.048 0.000 0.786 101 T N -0.866 113.701 114.554 0.022 0.000 2.867 101 T HA -0.030 4.318 4.350 -0.003 0.000 0.268 101 T C 1.883 176.532 174.700 -0.085 0.000 1.057 101 T CA 0.784 62.906 62.100 0.036 0.000 1.136 101 T CB -0.681 68.280 68.868 0.154 0.000 0.874 101 T HN -0.025 nan 8.240 nan 0.000 0.466 102 I N 0.241 120.688 120.570 -0.206 0.000 2.761 102 I HA 0.030 4.198 4.170 -0.003 0.000 0.261 102 I C 2.380 178.420 176.117 -0.128 0.000 1.198 102 I CA 0.925 62.062 61.300 -0.271 0.000 1.482 102 I CB -0.220 37.582 38.000 -0.330 0.000 1.100 102 I HN 0.334 nan 8.210 nan 0.000 0.445 103 E N 1.162 121.317 120.200 -0.076 0.000 2.230 103 E HA -0.048 4.300 4.350 -0.003 0.000 0.192 103 E C 2.317 178.907 176.600 -0.017 0.000 0.987 103 E CA 0.906 57.282 56.400 -0.040 0.000 0.841 103 E CB 0.034 29.721 29.700 -0.022 0.000 0.783 103 E HN 0.463 nan 8.360 nan 0.000 0.481 104 A N 1.103 123.921 122.820 -0.003 0.000 1.874 104 A HA -0.085 4.234 4.320 -0.003 0.000 0.214 104 A C 2.376 179.973 177.584 0.022 0.000 1.189 104 A CA 0.825 52.876 52.037 0.024 0.000 0.615 104 A CB -0.720 18.309 19.000 0.047 0.000 0.830 104 A HN 0.193 nan 8.150 nan 0.000 0.443 105 V N 0.362 120.282 119.914 0.009 0.000 2.392 105 V HA -0.278 3.841 4.120 -0.003 0.000 0.249 105 V C 2.489 178.588 176.094 0.008 0.000 1.059 105 V CA 2.512 64.823 62.300 0.018 0.000 1.051 105 V CB -0.680 31.153 31.823 0.017 0.000 0.658 105 V HN 0.616 nan 8.190 nan 0.000 0.455 106 R N -0.825 119.667 120.500 -0.012 0.000 2.062 106 R HA -0.069 4.270 4.340 -0.003 0.000 0.229 106 R C 2.203 178.493 176.300 -0.017 0.000 1.128 106 R CA 1.662 57.751 56.100 -0.018 0.000 0.960 106 R CB -0.632 29.650 30.300 -0.030 0.000 0.855 106 R HN 0.492 nan 8.270 nan 0.000 0.432 107 L N 1.462 122.676 121.223 -0.015 0.000 2.012 107 L HA -0.167 4.171 4.340 -0.003 0.000 0.210 107 L C 1.984 178.833 176.870 -0.036 0.000 1.073 107 L CA 1.690 56.512 54.840 -0.030 0.000 0.748 107 L CB -0.451 41.600 42.059 -0.013 0.000 0.891 107 L HN 0.141 nan 8.230 nan 0.000 0.431 108 L N -1.061 120.179 121.223 0.029 0.000 2.017 108 L HA -0.197 4.141 4.340 -0.003 0.000 0.208 108 L C 2.792 179.709 176.870 0.079 0.000 1.073 108 L CA 1.020 55.927 54.840 0.111 0.000 0.745 108 L CB -0.759 41.384 42.059 0.140 0.000 0.894 108 L HN 0.218 nan 8.230 nan 0.000 0.432 109 R N 0.725 121.250 120.500 0.041 0.000 2.105 109 R HA -0.146 4.193 4.340 -0.003 0.000 0.239 109 R C 2.161 178.460 176.300 -0.002 0.000 1.135 109 R CA 1.380 57.498 56.100 0.030 0.000 0.967 109 R CB -0.403 29.906 30.300 0.016 0.000 0.861 109 R HN 0.488 nan 8.270 nan 0.000 0.442 110 K N -0.894 119.481 120.400 -0.041 0.000 2.128 110 K HA 0.050 4.368 4.320 -0.003 0.000 0.202 110 K C 2.064 178.576 176.600 -0.146 0.000 1.050 110 K CA 1.256 57.500 56.287 -0.072 0.000 0.966 110 K CB 0.003 32.460 32.500 -0.071 0.000 0.759 110 K HN 0.040 nan 8.250 nan 0.000 0.454 111 T N 0.657 115.055 114.554 -0.259 0.000 2.821 111 T HA -0.030 4.318 4.350 -0.003 0.000 0.267 111 T C 0.082 174.321 174.700 -0.768 0.000 1.046 111 T CA 1.048 62.800 62.100 -0.580 0.000 1.139 111 T CB -0.019 68.347 68.868 -0.837 0.000 0.871 111 T HN -0.018 nan 8.240 nan 0.000 0.454 112 F N 1.314 121.261 119.950 -0.006 0.000 2.686 112 F HA 0.345 4.870 4.527 -0.003 0.000 0.365 112 F C -2.021 173.776 175.800 -0.006 0.000 1.196 112 F CA -3.023 54.972 58.000 -0.007 0.000 1.198 112 F CB 1.489 40.484 39.000 -0.009 0.000 1.454 112 F HN -0.104 nan 8.300 nan 0.000 0.539 113 P HA -0.087 nan 4.420 nan 0.000 0.234 113 P C 1.348 178.691 177.300 0.072 0.000 1.167 113 P CA 0.932 64.074 63.100 0.070 0.000 0.763 113 P CB 0.688 32.410 31.700 0.036 0.000 0.835 114 S N -1.236 114.522 115.700 0.096 0.000 2.503 114 S HA 0.090 4.559 4.470 -0.003 0.000 0.215 114 S C 0.747 175.375 174.600 0.046 0.000 1.003 114 S CA -0.446 57.790 58.200 0.061 0.000 0.910 114 S CB -0.574 62.658 63.200 0.054 0.000 0.790 114 S HN -0.009 nan 8.310 nan 0.000 0.514 115 L N 3.410 124.676 121.223 0.072 0.000 2.367 115 L HA 0.375 4.713 4.340 -0.003 0.000 0.275 115 L C -0.291 176.596 176.870 0.028 0.000 1.129 115 L CA -0.134 54.722 54.840 0.027 0.000 0.839 115 L CB 0.765 42.840 42.059 0.025 0.000 1.133 115 L HN 0.183 nan 8.230 nan 0.000 0.453 116 L N 7.412 128.636 121.223 0.001 0.000 2.342 116 L HA 0.276 4.614 4.340 -0.003 0.000 0.285 116 L C -0.746 176.121 176.870 -0.006 0.000 1.095 116 L CA -0.085 54.754 54.840 -0.002 0.000 0.843 116 L CB 0.829 42.879 42.059 -0.014 0.000 1.201 116 L HN 0.412 nan 8.230 nan 0.000 0.445 117 V N 5.449 125.368 119.914 0.007 0.000 2.432 117 V HA 0.584 4.703 4.120 -0.003 0.000 0.275 117 V C 0.533 176.621 176.094 -0.010 0.000 1.043 117 V CA -0.502 61.801 62.300 0.005 0.000 0.925 117 V CB 1.067 32.907 31.823 0.029 0.000 0.985 117 V HN 0.919 nan 8.190 nan 0.000 0.466 118 A N 4.710 127.507 122.820 -0.039 0.000 2.357 118 A HA 0.653 4.971 4.320 -0.003 0.000 0.295 118 A C -0.535 176.989 177.584 -0.100 0.000 1.121 118 A CA -0.388 51.614 52.037 -0.059 0.000 0.742 118 A CB 0.915 19.869 19.000 -0.077 0.000 1.181 118 A HN 0.804 nan 8.150 nan 0.000 0.454 119 C N 1.373 120.628 119.300 -0.075 0.000 2.364 119 C HA 0.572 5.030 4.460 -0.003 0.000 0.356 119 C C 0.260 175.129 174.990 -0.201 0.000 1.201 119 C CA -0.558 58.391 59.018 -0.114 0.000 2.227 119 C CB 1.113 28.892 27.740 0.065 0.000 2.387 119 C HN 0.834 nan 8.230 nan 0.000 0.546 120 D N 1.568 121.813 120.400 -0.259 0.000 2.359 120 D HA 0.238 4.876 4.640 -0.003 0.000 0.230 120 D C -0.686 175.525 176.300 -0.150 0.000 1.118 120 D CA -0.012 53.897 54.000 -0.153 0.000 0.844 120 D CB 1.204 41.923 40.800 -0.134 0.000 1.059 120 D HN 0.322 nan 8.370 nan 0.000 0.493 121 V N 5.127 124.934 119.914 -0.179 0.000 2.372 121 V HA 0.143 4.261 4.120 -0.003 0.000 0.261 121 V C 0.720 176.749 176.094 -0.109 0.000 1.055 121 V CA -0.601 61.564 62.300 -0.224 0.000 0.930 121 V CB 0.431 32.119 31.823 -0.226 0.000 1.031 121 V HN 0.629 nan 8.190 nan 0.000 0.479 122 C N 6.345 125.610 119.300 -0.059 0.000 2.913 122 C HA 0.924 5.382 4.460 -0.003 0.000 0.322 122 C C -0.452 174.532 174.990 -0.010 0.000 1.292 122 C CA -0.472 58.530 59.018 -0.027 0.000 1.649 122 C CB 1.529 29.283 27.740 0.023 0.000 2.139 122 C HN 0.967 nan 8.230 nan 0.000 0.475 144 E N 1.794 121.992 120.200 -0.003 0.000 2.209 144 E HA -0.170 4.178 4.350 -0.003 0.000 0.196 144 E C 1.810 178.410 176.600 -0.000 0.000 0.993 144 E CA 1.431 57.830 56.400 -0.002 0.000 0.819 144 E CB -0.133 29.566 29.700 -0.001 0.000 0.745 144 E HN 0.784 nan 8.360 nan 0.000 0.477 145 E N 0.486 120.685 120.200 -0.001 0.000 2.076 145 E HA -0.111 4.238 4.350 -0.003 0.000 0.190 145 E C 1.982 178.582 176.600 0.001 0.000 0.979 145 E CA 0.898 57.298 56.400 0.000 0.000 0.807 145 E CB 0.161 29.860 29.700 -0.002 0.000 0.761 145 E HN 0.017 nan 8.360 nan 0.000 0.454 146 S N 0.688 116.387 115.700 -0.002 0.000 2.370 146 S HA -0.187 4.282 4.470 -0.003 0.000 0.226 146 S C 1.858 176.457 174.600 -0.001 0.000 1.033 146 S CA 1.291 59.489 58.200 -0.003 0.000 1.011 146 S CB -0.262 62.933 63.200 -0.007 0.000 0.852 146 S HN 0.168 nan 8.310 nan 0.000 0.457 147 R N 1.416 121.915 120.500 -0.001 0.000 2.113 147 R HA -0.101 4.237 4.340 -0.003 0.000 0.231 147 R C 2.627 178.930 176.300 0.006 0.000 1.129 147 R CA 1.907 58.007 56.100 0.000 0.000 0.915 147 R CB -0.730 29.570 30.300 0.000 0.000 0.837 147 R HN 0.495 nan 8.270 nan 0.000 0.430 148 Q N -0.559 119.247 119.800 0.010 0.000 2.135 148 Q HA -0.188 4.151 4.340 -0.003 0.000 0.204 148 Q C 2.149 178.161 176.000 0.020 0.000 0.981 148 Q CA 1.518 57.332 55.803 0.018 0.000 0.856 148 Q CB -0.220 28.529 28.738 0.018 0.000 0.902 148 Q HN 0.244 nan 8.270 nan 0.000 0.425 149 R N 0.268 120.777 120.500 0.014 0.000 2.293 149 R HA -0.119 4.220 4.340 -0.003 0.000 0.219 149 R C 1.678 177.988 176.300 0.017 0.000 1.091 149 R CA 0.562 56.671 56.100 0.015 0.000 1.004 149 R CB 0.125 30.431 30.300 0.009 0.000 0.865 149 R HN 0.188 nan 8.270 nan 0.000 0.469 150 L N -1.200 120.029 121.223 0.011 0.000 2.467 150 L HA 0.323 4.661 4.340 -0.003 0.000 0.213 150 L C 1.974 178.848 176.870 0.007 0.000 1.053 150 L CA 1.194 56.036 54.840 0.003 0.000 0.847 150 L CB -0.071 41.982 42.059 -0.010 0.000 1.075 150 L HN 0.049 nan 8.230 nan 0.000 0.479 151 A N -0.213 122.616 122.820 0.015 0.000 1.883 151 A HA -0.233 4.085 4.320 -0.003 0.000 0.217 151 A C 2.078 179.689 177.584 0.045 0.000 1.186 151 A CA 1.993 54.046 52.037 0.026 0.000 0.624 151 A CB -0.636 18.384 19.000 0.034 0.000 0.822 151 A HN 0.574 nan 8.150 nan 0.000 0.444 152 E N -0.297 119.932 120.200 0.049 0.000 2.085 152 E HA -0.150 4.199 4.350 -0.003 0.000 0.194 152 E C 1.999 178.643 176.600 0.074 0.000 0.994 152 E CA 1.340 57.772 56.400 0.054 0.000 0.801 152 E CB -0.413 29.312 29.700 0.043 0.000 0.743 152 E HN 0.444 nan 8.360 nan 0.000 0.453 153 V N 1.693 121.656 119.914 0.083 0.000 2.214 153 V HA -0.335 3.783 4.120 -0.003 0.000 0.245 153 V C 2.427 178.652 176.094 0.219 0.000 1.047 153 V CA 2.121 64.515 62.300 0.157 0.000 0.998 153 V CB -1.012 30.867 31.823 0.094 0.000 0.633 153 V HN 0.363 nan 8.190 nan 0.000 0.446 154 A N -0.503 122.330 122.820 0.022 0.000 1.948 154 A HA -0.254 4.065 4.320 -0.003 0.000 0.220 154 A C 2.287 179.940 177.584 0.115 0.000 1.177 154 A CA 2.334 54.344 52.037 -0.044 0.000 0.636 154 A CB -0.731 18.216 19.000 -0.089 0.000 0.815 154 A HN 0.553 nan 8.150 nan 0.000 0.449 155 L N -0.844 120.437 121.223 0.097 0.000 2.043 155 L HA -0.224 4.114 4.340 -0.003 0.000 0.212 155 L C 2.823 179.738 176.870 0.075 0.000 1.075 155 L CA 1.664 56.548 54.840 0.072 0.000 0.752 155 L CB -0.421 41.661 42.059 0.039 0.000 0.891 155 L HN 0.427 nan 8.230 nan 0.000 0.432 156 A N -0.600 122.293 122.820 0.122 0.000 1.858 156 A HA -0.273 4.046 4.320 -0.003 0.000 0.216 156 A C 1.931 179.561 177.584 0.077 0.000 1.190 156 A CA 1.863 53.939 52.037 0.064 0.000 0.617 156 A CB -1.185 17.835 19.000 0.035 0.000 0.827 156 A HN 0.540 nan 8.150 nan 0.000 0.443 157 Y N 0.172 120.462 120.300 -0.016 0.000 2.193 157 Y HA -0.172 4.376 4.550 -0.003 0.000 0.285 157 Y C 2.931 178.823 175.900 -0.012 0.000 1.166 157 Y CA 0.704 58.796 58.100 -0.012 0.000 1.181 157 Y CB -0.996 37.459 38.460 -0.010 0.000 0.976 157 Y HN 0.336 nan 8.280 nan 0.000 0.520 158 A N 0.426 123.345 122.820 0.165 0.000 1.865 158 A HA -0.247 4.071 4.320 -0.003 0.000 0.217 158 A C 2.215 179.827 177.584 0.046 0.000 1.191 158 A CA 2.092 54.180 52.037 0.085 0.000 0.623 158 A CB -0.624 18.417 19.000 0.067 0.000 0.826 158 A HN 0.443 nan 8.150 nan 0.000 0.444 159 K N -0.387 120.027 120.400 0.023 0.000 2.209 159 K HA 0.001 4.319 4.320 -0.003 0.000 0.204 159 K C 2.002 178.596 176.600 -0.010 0.000 1.048 159 K CA 0.905 57.189 56.287 -0.005 0.000 0.940 159 K CB -0.257 32.223 32.500 -0.035 0.000 0.729 159 K HN 0.458 nan 8.250 nan 0.000 0.451 160 A N 0.297 123.110 122.820 -0.011 0.000 2.168 160 A HA 0.095 4.413 4.320 -0.003 0.000 0.215 160 A C 1.559 179.139 177.584 -0.006 0.000 1.152 160 A CA 1.301 53.320 52.037 -0.030 0.000 0.716 160 A CB -0.154 18.800 19.000 -0.077 0.000 0.794 160 A HN 0.438 nan 8.150 nan 0.000 0.465 161 G N -2.419 106.391 108.800 0.016 0.000 2.260 161 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.179 161 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.179 161 G C 0.372 175.295 174.900 0.038 0.000 1.002 161 G CA -0.069 45.044 45.100 0.022 0.000 0.677 161 G HN 0.955 nan 8.290 nan 0.000 0.486 162 C N 1.981 121.318 119.300 0.062 0.000 2.592 162 C HA 0.423 4.881 4.460 -0.003 0.000 0.408 162 C C 1.966 176.984 174.990 0.047 0.000 1.436 162 C CA 1.076 60.139 59.018 0.075 0.000 1.595 162 C CB -0.190 27.636 27.740 0.144 0.000 2.487 162 C HN 0.618 nan 8.230 nan 0.000 0.610 163 Q N 2.974 122.791 119.800 0.029 0.000 2.402 163 Q HA 0.202 4.541 4.340 -0.003 0.000 0.206 163 Q C -0.189 175.815 176.000 0.006 0.000 0.919 163 Q CA 0.628 56.441 55.803 0.017 0.000 0.923 163 Q CB 0.476 29.221 28.738 0.012 0.000 1.048 163 Q HN 0.699 nan 8.270 nan 0.000 0.515 164 V N 1.351 121.264 119.914 -0.001 0.000 2.612 164 V HA 0.267 4.385 4.120 -0.003 0.000 0.301 164 V C -0.619 175.458 176.094 -0.028 0.000 1.059 164 V CA -1.047 61.244 62.300 -0.016 0.000 0.886 164 V CB 1.908 33.714 31.823 -0.028 0.000 1.007 164 V HN 0.005 nan 8.190 nan 0.000 0.426 165 V N 1.724 121.620 119.914 -0.031 0.000 2.435 165 V HA 0.988 5.106 4.120 -0.003 0.000 0.290 165 V C 0.273 176.350 176.094 -0.029 0.000 1.030 165 V CA -0.522 61.741 62.300 -0.061 0.000 0.881 165 V CB 1.545 33.325 31.823 -0.072 0.000 0.983 165 V HN 1.146 nan 8.190 nan 0.000 0.445 166 A N 5.687 128.500 122.820 -0.011 0.000 2.536 166 A HA 0.806 5.125 4.320 -0.003 0.000 0.329 166 A C -2.747 174.933 177.584 0.161 0.000 1.321 166 A CA -1.746 50.363 52.037 0.121 0.000 0.804 166 A CB 0.636 19.755 19.000 0.198 0.000 1.126 166 A HN 0.746 nan 8.150 nan 0.000 0.480 167 P HA 0.091 nan 4.420 nan 0.000 0.271 167 P C 0.783 178.042 177.300 -0.068 0.000 1.233 167 P CA 0.373 63.474 63.100 0.002 0.000 0.764 167 P CB 1.124 32.826 31.700 0.002 0.000 0.825 168 S N 0.485 115.993 115.700 -0.320 0.000 2.603 168 S HA 0.173 4.642 4.470 -0.003 0.000 0.232 168 S C 0.455 174.839 174.600 -0.361 0.000 1.016 168 S CA -0.354 57.406 58.200 -0.733 0.000 0.976 168 S CB -0.258 62.277 63.200 -1.109 0.000 0.921 168 S HN 0.176 nan 8.310 nan 0.000 0.516 173 G N 2.513 111.305 108.800 -0.013 0.000 2.140 173 G HA2 -0.344 3.614 3.960 -0.003 0.000 0.211 173 G HA3 -0.344 3.614 3.960 -0.003 0.000 0.211 173 G C 1.100 175.995 174.900 -0.010 0.000 1.013 173 G CA 0.643 45.737 45.100 -0.011 0.000 0.705 173 G HN 0.598 nan 8.290 nan 0.000 0.508 174 R N -0.827 119.667 120.500 -0.011 0.000 2.073 174 R HA 0.216 4.555 4.340 -0.003 0.000 0.229 174 R C 2.200 178.495 176.300 -0.008 0.000 1.120 174 R CA 1.446 57.539 56.100 -0.011 0.000 0.967 174 R CB -0.546 29.745 30.300 -0.015 0.000 0.862 174 R HN 0.397 nan 8.270 nan 0.000 0.436 175 V N 1.909 121.818 119.914 -0.008 0.000 2.343 175 V HA -0.242 3.876 4.120 -0.003 0.000 0.247 175 V C 2.458 178.548 176.094 -0.006 0.000 1.051 175 V CA 2.233 64.529 62.300 -0.006 0.000 1.036 175 V CB -0.659 31.159 31.823 -0.009 0.000 0.654 175 V HN 0.376 nan 8.190 nan 0.000 0.451 176 E N 0.961 121.157 120.200 -0.008 0.000 2.049 176 E HA -0.251 4.097 4.350 -0.003 0.000 0.198 176 E C 2.135 178.733 176.600 -0.003 0.000 1.007 176 E CA 2.058 58.454 56.400 -0.007 0.000 0.809 176 E CB -0.644 29.051 29.700 -0.008 0.000 0.749 176 E HN 0.502 nan 8.360 nan 0.000 0.450 177 A N 0.924 123.743 122.820 -0.001 0.000 1.841 177 A HA -0.203 4.116 4.320 -0.003 0.000 0.216 177 A C 2.274 179.864 177.584 0.010 0.000 1.199 177 A CA 1.974 54.013 52.037 0.004 0.000 0.621 177 A CB -0.891 18.111 19.000 0.004 0.000 0.835 177 A HN 0.369 nan 8.150 nan 0.000 0.445 178 I N -0.270 120.304 120.570 0.006 0.000 2.091 178 I HA -0.249 3.919 4.170 -0.003 0.000 0.239 178 I C 2.418 178.545 176.117 0.016 0.000 1.061 178 I CA 2.257 63.563 61.300 0.010 0.000 1.317 178 I CB -1.273 36.725 38.000 -0.003 0.000 1.031 178 I HN 0.293 nan 8.210 nan 0.000 0.401 179 K N 1.157 121.562 120.400 0.008 0.000 2.103 179 K HA -0.101 4.217 4.320 -0.003 0.000 0.207 179 K C 2.099 178.704 176.600 0.007 0.000 1.048 179 K CA 1.619 57.910 56.287 0.007 0.000 0.930 179 K CB -0.438 32.062 32.500 -0.001 0.000 0.716 179 K HN 0.327 nan 8.250 nan 0.000 0.444 180 A N 0.360 123.182 122.820 0.004 0.000 1.855 180 A HA -0.042 4.276 4.320 -0.003 0.000 0.215 180 A C 2.378 179.959 177.584 -0.005 0.000 1.191 180 A CA 2.037 54.071 52.037 -0.005 0.000 0.613 180 A CB -1.194 17.802 19.000 -0.007 0.000 0.829 180 A HN 0.374 nan 8.150 nan 0.000 0.442 181 A N -0.070 122.765 122.820 0.025 0.000 1.883 181 A HA -0.129 4.190 4.320 -0.003 0.000 0.217 181 A C 2.179 179.835 177.584 0.119 0.000 1.186 181 A CA 1.670 53.752 52.037 0.074 0.000 0.624 181 A CB -0.791 18.282 19.000 0.122 0.000 0.822 181 A HN 0.499 nan 8.150 nan 0.000 0.444 182 L N -0.805 120.474 121.223 0.093 0.000 2.043 182 L HA -0.237 4.102 4.340 -0.003 0.000 0.212 182 L C 2.599 179.505 176.870 0.061 0.000 1.075 182 L CA 1.339 56.236 54.840 0.094 0.000 0.752 182 L CB -0.644 41.448 42.059 0.054 0.000 0.891 182 L HN 0.391 nan 8.230 nan 0.000 0.432 183 L N -0.370 120.860 121.223 0.012 0.000 2.056 183 L HA -0.178 4.161 4.340 -0.003 0.000 0.207 183 L C 2.226 179.058 176.870 -0.063 0.000 1.078 183 L CA 1.231 56.062 54.840 -0.015 0.000 0.749 183 L CB -0.402 41.644 42.059 -0.022 0.000 0.901 183 L HN 0.199 nan 8.230 nan 0.000 0.433 184 K N -0.711 119.599 120.400 -0.150 0.000 2.589 184 K HA -0.048 4.270 4.320 -0.003 0.000 0.192 184 K C 0.301 176.580 176.600 -0.535 0.000 1.029 184 K CA 0.487 56.579 56.287 -0.324 0.000 1.031 184 K CB -0.019 32.237 32.500 -0.405 0.000 0.821 184 K HN 0.402 nan 8.250 nan 0.000 0.502 185 H N -1.347 117.727 119.070 0.007 0.000 2.865 185 H HA 0.137 4.693 4.556 0.000 0.000 0.247 185 H C 1.150 176.482 175.328 0.008 0.000 1.181 185 H CA 0.413 56.466 56.048 0.008 0.000 0.975 185 H CB 1.155 30.924 29.762 0.011 0.000 1.899 185 H HN 0.351 nan 8.280 nan 0.000 0.651 186 G N 1.331 110.174 108.800 0.071 0.000 2.412 186 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.252 186 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.252 186 G C 1.145 176.075 174.900 0.051 0.000 1.038 186 G CA 0.585 45.715 45.100 0.050 0.000 0.628 186 G HN 0.426 nan 8.290 nan 0.000 0.531 187 L N 2.063 123.331 121.223 0.074 0.000 2.737 187 L HA 0.253 4.591 4.340 -0.003 0.000 0.246 187 L C 2.676 179.572 176.870 0.044 0.000 1.153 187 L CA 0.456 55.331 54.840 0.058 0.000 0.920 187 L CB -0.724 41.376 42.059 0.070 0.000 1.090 187 L HN 0.363 nan 8.230 nan 0.000 0.430 188 G N 1.974 110.795 108.800 0.035 0.000 2.552 188 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.216 188 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.216 188 G C 0.931 175.841 174.900 0.016 0.000 1.240 188 G CA 0.826 45.939 45.100 0.021 0.000 0.796 188 G HN 0.650 nan 8.290 nan 0.000 0.568 189 N N -0.989 117.719 118.700 0.013 0.000 2.597 189 N HA 0.399 5.137 4.740 -0.003 0.000 0.269 189 N C 0.951 176.468 175.510 0.012 0.000 1.204 189 N CA -0.169 52.887 53.050 0.010 0.000 0.947 189 N CB 0.951 39.442 38.487 0.007 0.000 1.258 189 N HN 0.131 nan 8.380 nan 0.000 0.508 190 R N -1.029 119.480 120.500 0.016 0.000 2.555 190 R HA 0.374 4.713 4.340 -0.003 0.000 0.312 190 R C -1.116 175.194 176.300 0.017 0.000 0.938 190 R CA 0.111 56.221 56.100 0.016 0.000 1.112 190 R CB 1.058 31.370 30.300 0.020 0.000 1.535 190 R HN 0.155 nan 8.270 nan 0.000 0.525 191 V N 1.280 121.204 119.914 0.017 0.000 2.623 191 V HA 0.457 4.576 4.120 -0.003 0.000 0.304 191 V C -0.522 175.577 176.094 0.009 0.000 1.054 191 V CA -1.007 61.303 62.300 0.016 0.000 0.882 191 V CB 2.010 33.848 31.823 0.025 0.000 1.002 191 V HN 0.269 nan 8.190 nan 0.000 0.424 192 S N 3.939 119.640 115.700 0.002 0.000 2.654 192 S HA 0.878 5.346 4.470 -0.003 0.000 0.283 192 S C -0.432 174.164 174.600 -0.007 0.000 1.180 192 S CA -0.609 57.588 58.200 -0.004 0.000 1.021 192 S CB 2.052 65.247 63.200 -0.009 0.000 1.018 192 S HN 0.462 nan 8.310 nan 0.000 0.532 196 Y N 2.827 123.116 120.300 -0.017 0.000 2.604 196 Y HA 0.235 4.783 4.550 -0.003 0.000 0.341 196 Y C 1.996 177.871 175.900 -0.041 0.000 1.249 196 Y CA -0.140 57.951 58.100 -0.015 0.000 1.926 196 Y CB -1.071 37.373 38.460 -0.026 0.000 1.941 196 Y HN 0.808 nan 8.280 nan 0.000 0.426 197 S N 1.415 117.145 115.700 0.050 0.000 2.381 197 S HA -0.221 4.247 4.470 -0.003 0.000 0.230 197 S C 1.176 175.759 174.600 -0.028 0.000 1.052 197 S CA 1.630 59.832 58.200 0.003 0.000 1.068 197 S CB -0.124 63.070 63.200 -0.011 0.000 0.918 197 S HN 0.577 nan 8.310 nan 0.000 0.448 198 A N 0.796 123.610 122.820 -0.010 0.000 2.763 198 A HA 0.548 4.866 4.320 -0.003 0.000 0.325 198 A C -0.336 177.208 177.584 -0.068 0.000 1.209 198 A CA -0.542 51.426 52.037 -0.115 0.000 0.764 198 A CB 0.583 19.609 19.000 0.042 0.000 1.120 198 A HN 0.202 nan 8.150 nan 0.000 0.463 199 K N 3.058 123.366 120.400 -0.154 0.000 2.414 199 K HA 0.533 4.851 4.320 -0.003 0.000 0.251 199 K C -1.297 175.212 176.600 -0.152 0.000 1.037 199 K CA -0.400 55.883 56.287 -0.006 0.000 0.980 199 K CB 0.255 32.785 32.500 0.050 0.000 1.280 199 K HN 0.451 nan 8.250 nan 0.000 0.451 200 F N 1.506 121.357 119.950 -0.165 0.000 2.380 200 F HA 0.281 4.807 4.527 -0.001 0.000 0.325 200 F C 1.034 176.822 175.800 -0.021 0.000 1.136 200 F CA -0.858 57.012 58.000 -0.217 0.000 1.171 200 F CB 0.766 39.395 39.000 -0.618 0.000 1.230 200 F HN 0.448 nan 8.300 nan 0.000 0.554 201 A N 2.072 124.990 122.820 0.163 0.000 2.666 201 A HA 0.419 4.737 4.320 -0.003 0.000 0.301 201 A C 0.244 177.970 177.584 0.237 0.000 1.470 201 A CA -0.028 52.110 52.037 0.168 0.000 1.159 201 A CB -0.666 18.356 19.000 0.037 0.000 1.116 201 A HN 0.622 nan 8.150 nan 0.000 0.548 202 S N 0.923 116.821 115.700 0.329 0.000 2.681 202 S HA 0.383 4.852 4.470 -0.003 0.000 0.299 202 S C 0.880 175.411 174.600 -0.115 0.000 1.113 202 S CA -0.063 58.158 58.200 0.034 0.000 1.013 202 S CB 0.948 64.123 63.200 -0.043 0.000 1.076 202 S HN 1.284 nan 8.310 nan 0.000 0.534 203 C N 1.299 120.365 119.300 -0.390 0.000 2.693 203 C HA 0.557 5.015 4.460 -0.003 0.000 0.286 203 C C 0.558 175.329 174.990 -0.365 0.000 1.277 203 C CA -0.648 58.176 59.018 -0.323 0.000 1.705 203 C CB -2.307 25.221 27.740 -0.353 0.000 1.879 203 C HN 0.650 nan 8.230 nan 0.000 0.607 204 F N -0.097 119.747 119.950 -0.176 0.000 2.730 204 F HA 0.343 4.868 4.527 -0.003 0.000 0.295 204 F C 0.954 176.662 175.800 -0.152 0.000 1.143 204 F CA -0.759 57.160 58.000 -0.135 0.000 1.367 204 F CB -0.641 38.282 39.000 -0.128 0.000 0.970 204 F HN 0.229 nan 8.300 nan 0.000 0.514 205 Y N -1.147 119.305 120.300 0.253 0.000 2.467 205 Y HA 0.336 4.885 4.550 -0.002 0.000 0.250 205 Y C 2.126 178.158 175.900 0.220 0.000 1.155 205 Y CA -0.508 57.741 58.100 0.249 0.000 1.249 205 Y CB -0.520 38.060 38.460 0.201 0.000 1.146 205 Y HN 0.132 nan 8.280 nan 0.000 0.524 206 G N 2.049 111.015 108.800 0.278 0.000 2.639 206 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.216 206 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.216 206 G C -0.337 174.644 174.900 0.135 0.000 1.267 206 G CA 1.037 46.242 45.100 0.174 0.000 0.801 206 G HN 0.248 nan 8.290 nan 0.000 0.592 207 P HA -0.066 nan 4.420 nan 0.000 0.217 207 P C 0.795 178.100 177.300 0.008 0.000 1.148 207 P CA 0.428 63.557 63.100 0.049 0.000 0.834 207 P CB -0.011 31.729 31.700 0.068 0.000 0.783 225 Q N 1.958 121.533 119.800 -0.375 0.000 2.476 225 Q HA 0.422 4.760 4.340 -0.003 0.000 0.236 225 Q C -1.641 174.215 176.000 -0.240 0.000 0.844 225 Q CA -0.747 54.817 55.803 -0.398 0.000 0.972 225 Q CB 1.255 29.610 28.738 -0.638 0.000 1.498 225 Q HN 0.324 nan 8.270 nan 0.000 0.454 226 L N 5.840 126.920 121.223 -0.239 0.000 2.693 226 L HA -0.004 4.334 4.340 -0.003 0.000 0.292 226 L C -1.886 174.916 176.870 -0.114 0.000 1.243 226 L CA 0.501 55.199 54.840 -0.237 0.000 0.903 226 L CB -0.397 41.367 42.059 -0.491 0.000 1.160 226 L HN 0.493 nan 8.230 nan 0.000 0.496 227 P HA 0.107 nan 4.420 nan 0.000 0.272 227 P C -2.218 175.247 177.300 0.276 0.000 1.230 227 P CA -1.413 61.748 63.100 0.103 0.000 0.788 227 P CB 0.284 32.032 31.700 0.081 0.000 0.949 228 P HA -0.166 nan 4.420 nan 0.000 0.214 228 P C 1.380 178.891 177.300 0.353 0.000 1.169 228 P CA 2.210 65.533 63.100 0.370 0.000 0.908 228 P CB -0.547 31.316 31.700 0.272 0.000 0.791 229 G N -1.159 107.786 108.800 0.241 0.000 3.327 229 G HA2 0.205 4.164 3.960 -0.003 0.000 0.240 229 G HA3 0.205 4.164 3.960 -0.003 0.000 0.240 229 G C 0.628 175.654 174.900 0.210 0.000 1.222 229 G CA 0.232 45.448 45.100 0.194 0.000 0.871 229 G HN 0.358 nan 8.290 nan 0.000 0.525 230 A N 0.618 123.614 122.820 0.293 0.000 2.958 230 A HA 0.299 4.617 4.320 -0.003 0.000 0.247 230 A C 1.818 179.560 177.584 0.262 0.000 1.679 230 A CA -0.230 51.935 52.037 0.213 0.000 1.345 230 A CB -0.517 18.550 19.000 0.110 0.000 1.013 230 A HN 0.441 nan 8.150 nan 0.000 0.641 231 R N 0.124 120.764 120.500 0.234 0.000 2.139 231 R HA -0.187 4.152 4.340 -0.003 0.000 0.243 231 R C 1.875 178.264 176.300 0.149 0.000 1.145 231 R CA 1.999 58.224 56.100 0.207 0.000 0.976 231 R CB -0.276 30.106 30.300 0.137 0.000 0.866 231 R HN 0.578 nan 8.270 nan 0.000 0.449 232 G N 0.682 109.545 108.800 0.105 0.000 2.456 232 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.213 232 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.213 232 G C 1.424 176.351 174.900 0.045 0.000 1.215 232 G CA 0.393 45.534 45.100 0.068 0.000 0.805 232 G HN 0.211 nan 8.290 nan 0.000 0.537 233 L N 1.103 122.337 121.223 0.019 0.000 2.064 233 L HA -0.261 4.078 4.340 -0.003 0.000 0.216 233 L C 3.434 180.265 176.870 -0.065 0.000 1.077 233 L CA 1.362 56.183 54.840 -0.031 0.000 0.766 233 L CB -0.570 41.450 42.059 -0.065 0.000 0.890 233 L HN 0.334 nan 8.230 nan 0.000 0.435 234 A N 0.393 123.167 122.820 -0.077 0.000 1.859 234 A HA -0.242 4.076 4.320 -0.003 0.000 0.217 234 A C 2.207 179.793 177.584 0.003 0.000 1.198 234 A CA 2.064 54.041 52.037 -0.101 0.000 0.629 234 A CB -0.945 18.111 19.000 0.093 0.000 0.830 234 A HN 0.404 nan 8.150 nan 0.000 0.446 235 L N -1.257 120.005 121.223 0.066 0.000 2.083 235 L HA -0.206 4.132 4.340 -0.003 0.000 0.209 235 L C 2.890 179.800 176.870 0.068 0.000 1.083 235 L CA 1.147 56.043 54.840 0.094 0.000 0.752 235 L CB -0.621 41.497 42.059 0.098 0.000 0.899 235 L HN 0.318 nan 8.230 nan 0.000 0.433 236 R N 0.344 120.863 120.500 0.032 0.000 2.083 236 R HA -0.136 4.203 4.340 -0.003 0.000 0.237 236 R C 2.346 178.644 176.300 -0.004 0.000 1.137 236 R CA 1.678 57.788 56.100 0.016 0.000 0.951 236 R CB -0.891 29.410 30.300 0.001 0.000 0.851 236 R HN 0.390 nan 8.270 nan 0.000 0.434 237 A N 0.678 123.480 122.820 -0.030 0.000 1.855 237 A HA -0.083 4.235 4.320 -0.003 0.000 0.215 237 A C 2.526 180.084 177.584 -0.043 0.000 1.191 237 A CA 1.465 53.473 52.037 -0.047 0.000 0.613 237 A CB -0.703 18.246 19.000 -0.084 0.000 0.829 237 A HN 0.091 nan 8.150 nan 0.000 0.442 238 V N 0.113 120.007 119.914 -0.033 0.000 2.282 238 V HA -0.313 3.805 4.120 -0.003 0.000 0.249 238 V C 2.964 178.979 176.094 -0.133 0.000 1.057 238 V CA 2.164 64.432 62.300 -0.054 0.000 1.032 238 V CB -1.248 30.584 31.823 0.015 0.000 0.645 238 V HN 0.611 nan 8.190 nan 0.000 0.447 239 A N -0.592 122.193 122.820 -0.059 0.000 2.119 239 A HA -0.138 4.180 4.320 -0.003 0.000 0.217 239 A C 2.374 179.922 177.584 -0.060 0.000 1.153 239 A CA 1.297 53.293 52.037 -0.069 0.000 0.692 239 A CB -0.445 18.622 19.000 0.112 0.000 0.799 239 A HN 0.414 nan 8.150 nan 0.000 0.458 240 R N -0.127 120.345 120.500 -0.047 0.000 2.173 240 R HA -0.039 4.299 4.340 -0.003 0.000 0.208 240 R C 0.510 176.782 176.300 -0.046 0.000 1.035 240 R CA 1.388 57.467 56.100 -0.036 0.000 1.004 240 R CB -0.225 30.060 30.300 -0.025 0.000 0.917 240 R HN 0.424 nan 8.270 nan 0.000 0.462 241 D N 0.745 121.106 120.400 -0.063 0.000 2.137 241 D HA -0.107 4.532 4.640 -0.003 0.000 0.202 241 D C 1.681 177.940 176.300 -0.068 0.000 0.970 241 D CA 0.799 54.765 54.000 -0.057 0.000 0.837 241 D CB -0.089 40.679 40.800 -0.054 0.000 0.981 241 D HN 0.156 nan 8.370 nan 0.000 0.475 242 I N 1.047 121.551 120.570 -0.110 0.000 2.208 242 I HA -0.274 3.895 4.170 -0.003 0.000 0.245 242 I C 1.682 177.762 176.117 -0.061 0.000 1.097 242 I CA 1.678 62.913 61.300 -0.108 0.000 1.363 242 I CB -0.367 37.520 38.000 -0.189 0.000 1.051 242 I HN 0.001 nan 8.210 nan 0.000 0.413 243 Q N 0.059 119.828 119.800 -0.051 0.000 2.226 243 Q HA -0.210 4.129 4.340 -0.003 0.000 0.204 243 Q C 1.770 177.757 176.000 -0.022 0.000 0.975 243 Q CA 1.635 57.422 55.803 -0.027 0.000 0.866 243 Q CB -0.242 28.485 28.738 -0.018 0.000 0.915 243 Q HN 0.659 nan 8.270 nan 0.000 0.440 244 E N -0.753 119.431 120.200 -0.026 0.000 2.502 244 E HA 0.041 4.389 4.350 -0.003 0.000 0.194 244 E C 0.613 177.202 176.600 -0.018 0.000 1.062 244 E CA 0.304 56.693 56.400 -0.020 0.000 0.867 244 E CB 0.447 30.136 29.700 -0.019 0.000 0.888 244 E HN 0.482 nan 8.360 nan 0.000 0.510 245 G N 1.218 110.005 108.800 -0.022 0.000 2.131 245 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.201 245 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.201 245 G C 0.246 175.134 174.900 -0.020 0.000 1.000 245 G CA -0.136 44.953 45.100 -0.018 0.000 0.680 245 G HN 0.400 nan 8.290 nan 0.000 0.514 246 A N 0.332 123.134 122.820 -0.029 0.000 2.520 246 A HA 0.508 4.826 4.320 -0.003 0.000 0.245 246 A C 0.671 178.238 177.584 -0.029 0.000 1.072 246 A CA 0.425 52.444 52.037 -0.029 0.000 0.761 246 A CB 0.362 19.338 19.000 -0.040 0.000 1.004 246 A HN 0.360 nan 8.150 nan 0.000 0.499 252 K N 5.052 125.592 120.400 0.233 0.000 2.581 252 K HA 0.633 4.951 4.320 -0.003 0.000 0.249 252 K C -3.002 173.795 176.600 0.328 0.000 0.966 252 K CA -1.584 54.857 56.287 0.257 0.000 0.811 252 K CB 3.345 35.955 32.500 0.184 0.000 1.223 252 K HN 0.368 nan 8.250 nan 0.000 0.438 253 P HA 0.116 nan 4.420 nan 0.000 0.291 253 P C -0.122 177.399 177.300 0.369 0.000 1.287 253 P CA -0.020 63.295 63.100 0.358 0.000 0.767 253 P CB 0.637 32.570 31.700 0.389 0.000 1.290 254 G N -1.049 107.944 108.800 0.321 0.000 2.613 254 G HA2 -0.010 3.948 3.960 -0.003 0.000 0.218 254 G HA3 -0.010 3.948 3.960 -0.003 0.000 0.218 254 G C 1.149 176.326 174.900 0.461 0.000 1.508 254 G CA 0.073 45.393 45.100 0.367 0.000 0.788 254 G HN 0.426 nan 8.290 nan 0.000 0.603 255 L N 1.884 123.400 121.223 0.488 0.000 2.021 255 L HA -0.055 4.284 4.340 -0.003 0.000 0.215 255 L C -0.165 176.680 176.870 -0.042 0.000 1.074 255 L CA 2.338 57.245 54.840 0.111 0.000 0.760 255 L CB -1.517 40.537 42.059 -0.008 0.000 0.889 255 L HN 0.103 nan 8.230 nan 0.000 0.433 256 P HA -0.130 nan 4.420 nan 0.000 0.220 256 P C 0.106 177.060 177.300 -0.578 0.000 1.148 256 P CA 1.357 64.250 63.100 -0.345 0.000 0.803 256 P CB -0.053 31.441 31.700 -0.343 0.000 0.782 257 Y N -2.118 118.164 120.300 -0.030 0.000 2.699 257 Y HA 0.241 4.790 4.550 -0.002 0.000 0.282 257 Y C 1.424 177.312 175.900 -0.019 0.000 1.058 257 Y CA -0.606 57.421 58.100 -0.122 0.000 1.194 257 Y CB -0.449 37.838 38.460 -0.288 0.000 1.193 257 Y HN -0.185 nan 8.280 nan 0.000 0.562 258 L N 0.792 122.065 121.223 0.083 0.000 2.083 258 L HA -0.125 4.213 4.340 -0.003 0.000 0.209 258 L C 1.436 178.348 176.870 0.070 0.000 1.083 258 L CA 1.382 56.281 54.840 0.098 0.000 0.752 258 L CB -0.554 41.501 42.059 -0.008 0.000 0.899 258 L HN 0.372 nan 8.230 nan 0.000 0.433 262 R N 1.950 122.501 120.500 0.085 0.000 2.062 262 R HA 0.010 4.348 4.340 -0.003 0.000 0.226 262 R C 1.875 178.208 176.300 0.054 0.000 1.125 262 R CA 2.464 58.600 56.100 0.059 0.000 0.966 262 R CB -0.434 29.890 30.300 0.040 0.000 0.861 262 R HN 0.634 nan 8.270 nan 0.000 0.433 263 E N -0.039 120.197 120.200 0.061 0.000 2.118 263 E HA -0.143 4.206 4.350 -0.003 0.000 0.195 263 E C 1.616 178.250 176.600 0.057 0.000 0.992 263 E CA 1.736 58.168 56.400 0.053 0.000 0.804 263 E CB 0.071 29.811 29.700 0.067 0.000 0.741 263 E HN 0.328 nan 8.360 nan 0.000 0.458 264 V N -1.249 118.722 119.914 0.095 0.000 3.129 264 V HA 0.017 4.135 4.120 -0.003 0.000 0.259 264 V C 2.065 178.231 176.094 0.120 0.000 1.116 264 V CA 1.433 63.813 62.300 0.133 0.000 1.127 264 V CB -0.173 31.750 31.823 0.167 0.000 0.742 264 V HN -0.002 nan 8.190 nan 0.000 0.474 265 K N 1.102 121.550 120.400 0.080 0.000 2.243 265 K HA -0.012 4.306 4.320 -0.003 0.000 0.201 265 K C 1.656 178.275 176.600 0.031 0.000 1.051 265 K CA 1.447 57.774 56.287 0.066 0.000 0.970 265 K CB -0.334 32.200 32.500 0.057 0.000 0.755 265 K HN 0.550 nan 8.250 nan 0.000 0.465 266 D N 0.307 120.710 120.400 0.005 0.000 2.162 266 D HA -0.067 4.571 4.640 -0.003 0.000 0.203 266 D C 1.178 177.431 176.300 -0.078 0.000 0.967 266 D CA 0.950 54.936 54.000 -0.023 0.000 0.840 266 D CB 0.193 40.981 40.800 -0.019 0.000 0.972 266 D HN 0.256 nan 8.370 nan 0.000 0.482 267 K N -0.159 120.148 120.400 -0.155 0.000 2.400 267 K HA 0.017 4.335 4.320 -0.003 0.000 0.194 267 K C 0.190 176.400 176.600 -0.651 0.000 1.033 267 K CA 0.564 56.621 56.287 -0.383 0.000 1.021 267 K CB 0.482 32.705 32.500 -0.463 0.000 0.808 267 K HN 0.180 nan 8.250 nan 0.000 0.505 268 H N -0.069 119.013 119.070 0.019 0.000 2.600 268 H HA 0.116 4.670 4.556 -0.002 0.000 0.224 268 H C -2.282 173.054 175.328 0.014 0.000 1.413 268 H CA -1.497 54.560 56.048 0.015 0.000 1.401 268 H CB 0.958 30.729 29.762 0.016 0.000 1.772 268 H HN 0.039 nan 8.280 nan 0.000 0.528 269 P HA -0.024 nan 4.420 nan 0.000 0.249 269 P C 0.827 178.157 177.300 0.050 0.000 1.229 269 P CA 0.515 63.647 63.100 0.053 0.000 0.788 269 P CB 0.364 32.079 31.700 0.026 0.000 1.072 270 E N -0.238 120.000 120.200 0.063 0.000 2.479 270 E HA 0.115 4.464 4.350 -0.003 0.000 0.193 270 E C 0.311 176.933 176.600 0.037 0.000 1.049 270 E CA -0.036 56.392 56.400 0.045 0.000 0.870 270 E CB -0.122 29.607 29.700 0.047 0.000 0.944 270 E HN 0.286 nan 8.360 nan 0.000 0.492 271 L N 1.653 122.903 121.223 0.045 0.000 2.365 271 L HA 0.453 4.791 4.340 -0.003 0.000 0.273 271 L C -2.507 174.375 176.870 0.019 0.000 1.000 271 L CA -2.826 52.028 54.840 0.023 0.000 0.819 271 L CB 1.928 43.992 42.059 0.008 0.000 1.284 271 L HN -0.232 nan 8.230 nan 0.000 0.418 272 P HA 0.058 nan 4.420 nan 0.000 0.261 272 P C -0.766 176.531 177.300 -0.004 0.000 1.203 272 P CA 0.161 63.261 63.100 -0.001 0.000 0.767 272 P CB 0.408 32.102 31.700 -0.011 0.000 0.785 273 L N 3.354 124.580 121.223 0.006 0.000 2.276 273 L HA 0.644 4.982 4.340 -0.003 0.000 0.286 273 L C -0.127 176.732 176.870 -0.017 0.000 1.061 273 L CA -0.468 54.376 54.840 0.006 0.000 0.807 273 L CB 0.756 42.836 42.059 0.035 0.000 1.177 273 L HN 0.332 nan 8.230 nan 0.000 0.429 274 A N 4.966 127.760 122.820 -0.044 0.000 2.350 274 A HA 0.676 4.994 4.320 -0.003 0.000 0.324 274 A C -1.277 176.249 177.584 -0.098 0.000 1.118 274 A CA -0.493 51.491 52.037 -0.088 0.000 0.783 274 A CB 1.969 20.895 19.000 -0.123 0.000 1.236 274 A HN 0.521 nan 8.150 nan 0.000 0.457 275 V N 2.460 122.274 119.914 -0.168 0.000 2.540 275 V HA 0.595 4.713 4.120 -0.003 0.000 0.302 275 V C -1.806 174.114 176.094 -0.289 0.000 1.035 275 V CA -0.565 61.607 62.300 -0.213 0.000 0.873 275 V CB 1.603 33.215 31.823 -0.352 0.000 0.992 275 V HN 0.827 nan 8.190 nan 0.000 0.428 276 Y N 5.271 125.414 120.300 -0.261 0.000 2.369 276 Y HA 0.424 4.972 4.550 -0.003 0.000 0.337 276 Y C 0.401 176.193 175.900 -0.180 0.000 0.961 276 Y CA -0.361 57.603 58.100 -0.227 0.000 1.186 276 Y CB 1.407 39.785 38.460 -0.137 0.000 1.139 276 Y HN 0.730 nan 8.280 nan 0.000 0.494 277 Q N 7.086 126.855 119.800 -0.052 0.000 2.534 277 Q HA 0.353 4.691 4.340 -0.003 0.000 0.223 277 Q C -0.224 175.954 176.000 0.296 0.000 1.239 277 Q CA -0.592 55.277 55.803 0.109 0.000 0.936 277 Q CB 0.068 28.859 28.738 0.089 0.000 1.457 277 Q HN 0.705 nan 8.270 nan 0.000 0.547 278 V N 1.155 121.295 119.914 0.376 0.000 3.388 278 V HA -0.106 4.012 4.120 -0.003 0.000 0.301 278 V C 1.397 177.770 176.094 0.466 0.000 1.160 278 V CA 0.781 63.298 62.300 0.363 0.000 1.277 278 V CB 0.669 32.599 31.823 0.179 0.000 1.018 278 V HN 0.871 nan 8.190 nan 0.000 0.504 279 S N 1.921 117.941 115.700 0.533 0.000 2.383 279 S HA -0.096 4.372 4.470 -0.003 0.000 0.229 279 S C 1.959 176.792 174.600 0.388 0.000 1.030 279 S CA 1.268 59.739 58.200 0.452 0.000 1.002 279 S CB -1.420 61.957 63.200 0.294 0.000 0.829 279 S HN 1.632 nan 8.310 nan 0.000 0.467 280 G N 1.799 110.806 108.800 0.345 0.000 2.469 280 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.219 280 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.219 280 G C 1.379 176.390 174.900 0.185 0.000 1.150 280 G CA 0.975 46.278 45.100 0.338 0.000 0.763 280 G HN 0.686 nan 8.290 nan 0.000 0.561 281 E N -0.483 119.785 120.200 0.113 0.000 2.077 281 E HA -0.097 4.251 4.350 -0.003 0.000 0.193 281 E C 2.102 178.905 176.600 0.339 0.000 0.989 281 E CA 0.749 57.208 56.400 0.099 0.000 0.800 281 E CB -0.252 29.537 29.700 0.147 0.000 0.746 281 E HN 0.448 nan 8.360 nan 0.000 0.452 282 F N 2.007 122.138 119.950 0.301 0.000 2.126 282 F HA -0.121 4.405 4.527 -0.003 0.000 0.299 282 F C 1.293 177.315 175.800 0.370 0.000 1.096 282 F CA 0.898 59.107 58.000 0.349 0.000 1.255 282 F CB -0.419 38.673 39.000 0.154 0.000 0.997 282 F HN -0.124 nan 8.300 nan 0.000 0.479 286 W N 2.652 124.016 121.300 0.106 0.000 2.348 286 W HA -0.144 4.515 4.660 -0.003 0.000 0.324 286 W C 2.337 178.842 176.519 -0.024 0.000 1.209 286 W CA 2.148 59.490 57.345 -0.004 0.000 1.275 286 W CB -0.538 28.862 29.460 -0.100 0.000 1.175 286 W HN 0.225 nan 8.180 nan 0.000 0.461 287 H N -0.306 119.065 119.070 0.502 0.000 2.489 287 H HA -0.082 4.472 4.556 -0.003 0.000 0.295 287 H C 2.360 177.715 175.328 0.045 0.000 1.082 287 H CA 1.534 57.755 56.048 0.289 0.000 1.295 287 H CB -1.101 28.838 29.762 0.296 0.000 1.380 287 H HN 0.285 nan 8.280 nan 0.000 0.548 288 G N 0.333 109.204 108.800 0.118 0.000 2.404 288 G HA2 -0.127 3.832 3.960 -0.003 0.000 0.214 288 G HA3 -0.127 3.832 3.960 -0.003 0.000 0.214 288 G C 1.942 176.397 174.900 -0.741 0.000 1.189 288 G CA 0.952 45.937 45.100 -0.191 0.000 0.789 288 G HN 0.487 nan 8.290 nan 0.000 0.533 289 A N -0.109 122.279 122.820 -0.720 0.000 2.066 289 A HA 0.061 4.380 4.320 -0.003 0.000 0.218 289 A C 2.203 179.542 177.584 -0.407 0.000 1.157 289 A CA 1.746 53.373 52.037 -0.683 0.000 0.670 289 A CB -0.315 18.528 19.000 -0.261 0.000 0.804 289 A HN 0.468 nan 8.150 nan 0.000 0.453 290 Q N -0.421 119.178 119.800 -0.335 0.000 2.172 290 Q HA 0.003 4.341 4.340 -0.003 0.000 0.200 290 Q C 1.563 177.478 176.000 -0.141 0.000 0.964 290 Q CA 1.092 56.742 55.803 -0.254 0.000 0.855 290 Q CB -0.207 28.407 28.738 -0.205 0.000 0.918 290 Q HN 0.560 nan 8.270 nan 0.000 0.444 291 A N 0.040 122.777 122.820 -0.138 0.000 2.411 291 A HA 0.376 4.695 4.320 -0.003 0.000 0.251 291 A C 0.797 178.293 177.584 -0.148 0.000 1.317 291 A CA 0.435 52.412 52.037 -0.099 0.000 0.904 291 A CB -0.572 18.393 19.000 -0.058 0.000 0.993 291 A HN 0.457 nan 8.150 nan 0.000 0.504 292 G N -1.467 107.213 108.800 -0.200 0.000 2.381 292 G HA2 0.087 4.045 3.960 -0.003 0.000 0.281 292 G HA3 0.087 4.045 3.960 -0.003 0.000 0.281 292 G C 0.616 175.384 174.900 -0.220 0.000 0.984 292 G CA 0.282 45.269 45.100 -0.190 0.000 1.339 292 G HN 1.507 nan 8.290 nan 0.000 0.485 293 A N 0.631 123.221 122.820 -0.383 0.000 2.140 293 A HA 0.789 5.107 4.320 -0.003 0.000 0.199 293 A C 0.413 177.857 177.584 -0.234 0.000 1.416 293 A CA 1.553 53.377 52.037 -0.355 0.000 1.018 293 A CB 0.660 19.362 19.000 -0.498 0.000 1.117 293 A HN 1.907 nan 8.150 nan 0.000 0.480 294 F N -2.565 117.335 119.950 -0.084 0.000 2.842 294 F HA 0.568 5.094 4.527 -0.003 0.000 0.319 294 F C -1.573 174.143 175.800 -0.141 0.000 1.159 294 F CA -1.975 55.960 58.000 -0.108 0.000 0.902 294 F CB 0.050 38.983 39.000 -0.113 0.000 1.311 294 F HN -0.147 nan 8.300 nan 0.000 0.453 295 D N 1.794 122.300 120.400 0.177 0.000 2.343 295 D HA 0.185 4.824 4.640 -0.003 0.000 0.255 295 D C 0.876 177.176 176.300 -0.000 0.000 1.187 295 D CA -0.072 53.934 54.000 0.009 0.000 0.875 295 D CB 1.325 42.069 40.800 -0.093 0.000 1.136 295 D HN 0.720 nan 8.370 nan 0.000 0.469 296 L N 5.835 127.022 121.223 -0.060 0.000 1.971 296 L HA -0.181 4.157 4.340 -0.003 0.000 0.215 296 L C 2.375 178.960 176.870 -0.475 0.000 1.072 296 L CA 2.041 56.788 54.840 -0.156 0.000 0.758 296 L CB -0.612 41.361 42.059 -0.144 0.000 0.889 296 L HN 0.599 nan 8.230 nan 0.000 0.433 297 R N -1.045 119.062 120.500 -0.656 0.000 2.122 297 R HA -0.249 4.089 4.340 -0.003 0.000 0.236 297 R C 2.117 177.897 176.300 -0.866 0.000 1.129 297 R CA 2.870 58.195 56.100 -1.291 0.000 0.925 297 R CB -1.129 28.524 30.300 -1.078 0.000 0.850 297 R HN 0.605 nan 8.270 nan 0.000 0.431 298 T N -0.166 114.075 114.554 -0.522 0.000 2.684 298 T HA -0.123 4.225 4.350 -0.003 0.000 0.267 298 T C 1.925 176.393 174.700 -0.387 0.000 1.036 298 T CA 2.360 64.233 62.100 -0.378 0.000 1.148 298 T CB -0.584 68.132 68.868 -0.253 0.000 0.863 298 T HN 0.508 nan 8.240 nan 0.000 0.436 299 A N 0.599 123.172 122.820 -0.411 0.000 1.851 299 A HA 0.049 4.367 4.320 -0.003 0.000 0.216 299 A C 2.733 180.039 177.584 -0.464 0.000 1.195 299 A CA 2.233 53.958 52.037 -0.521 0.000 0.622 299 A CB -1.029 17.540 19.000 -0.718 0.000 0.831 299 A HN 0.437 nan 8.150 nan 0.000 0.444 300 V N 0.264 119.876 119.914 -0.504 0.000 2.324 300 V HA -0.296 3.822 4.120 -0.003 0.000 0.250 300 V C 2.580 178.507 176.094 -0.279 0.000 1.060 300 V CA 2.067 64.100 62.300 -0.444 0.000 1.042 300 V CB -0.890 30.567 31.823 -0.609 0.000 0.650 300 V HN 0.552 nan 8.190 nan 0.000 0.450 301 L N -0.277 120.744 121.223 -0.337 0.000 2.083 301 L HA -0.211 4.128 4.340 -0.003 0.000 0.209 301 L C 2.594 179.350 176.870 -0.189 0.000 1.083 301 L CA 2.015 56.725 54.840 -0.217 0.000 0.752 301 L CB -0.530 41.373 42.059 -0.261 0.000 0.899 301 L HN 0.426 nan 8.230 nan 0.000 0.433 302 E N -0.576 119.475 120.200 -0.247 0.000 2.208 302 E HA -0.082 4.266 4.350 -0.003 0.000 0.193 302 E C 0.704 177.146 176.600 -0.263 0.000 0.988 302 E CA 0.478 56.734 56.400 -0.239 0.000 0.828 302 E CB 0.257 29.796 29.700 -0.268 0.000 0.763 302 E HN 0.370 nan 8.360 nan 0.000 0.478 306 A N 1.512 124.173 122.820 -0.265 0.000 1.851 306 A HA 0.036 4.354 4.320 -0.003 0.000 0.216 306 A C 1.730 179.172 177.584 -0.236 0.000 1.195 306 A CA 2.021 53.856 52.037 -0.337 0.000 0.622 306 A CB -1.066 17.592 19.000 -0.571 0.000 0.831 306 A HN 0.381 nan 8.150 nan 0.000 0.444 307 F N -0.137 119.800 119.950 -0.022 0.000 2.075 307 F HA -0.134 4.392 4.527 -0.002 0.000 0.297 307 F C 2.621 178.417 175.800 -0.007 0.000 1.113 307 F CA 1.445 59.441 58.000 -0.006 0.000 1.218 307 F CB -0.693 38.308 39.000 0.002 0.000 0.984 307 F HN 0.076 nan 8.300 nan 0.000 0.472 308 R N 0.257 120.859 120.500 0.170 0.000 2.091 308 R HA -0.167 4.171 4.340 -0.003 0.000 0.238 308 R C 2.365 178.691 176.300 0.044 0.000 1.136 308 R CA 1.431 57.584 56.100 0.088 0.000 0.959 308 R CB -0.757 29.577 30.300 0.057 0.000 0.856 308 R HN 0.311 nan 8.270 nan 0.000 0.437 309 R N 0.432 120.938 120.500 0.009 0.000 2.066 309 R HA -0.049 4.289 4.340 -0.003 0.000 0.232 309 R C 2.027 178.329 176.300 0.004 0.000 1.131 309 R CA 1.443 57.536 56.100 -0.013 0.000 0.955 309 R CB -0.234 30.036 30.300 -0.051 0.000 0.851 309 R HN 0.184 nan 8.270 nan 0.000 0.432 310 A N -0.231 122.600 122.820 0.018 0.000 2.125 310 A HA 0.053 4.371 4.320 -0.003 0.000 0.219 310 A C 1.227 178.843 177.584 0.053 0.000 1.156 310 A CA 1.270 53.329 52.037 0.037 0.000 0.671 310 A CB -0.373 18.666 19.000 0.065 0.000 0.794 310 A HN 0.652 nan 8.150 nan 0.000 0.459 311 G N -2.536 106.298 108.800 0.057 0.000 2.237 311 G HA2 0.283 4.241 3.960 -0.003 0.000 0.153 311 G HA3 0.283 4.241 3.960 -0.003 0.000 0.153 311 G C -0.019 174.919 174.900 0.063 0.000 1.039 311 G CA -0.007 45.124 45.100 0.052 0.000 0.719 311 G HN 1.486 nan 8.290 nan 0.000 0.491 312 A N -0.007 122.862 122.820 0.081 0.000 2.260 312 A HA 0.700 5.018 4.320 -0.003 0.000 0.314 312 A C 0.888 178.497 177.584 0.042 0.000 1.257 312 A CA 0.030 52.109 52.037 0.070 0.000 0.871 312 A CB 0.627 19.693 19.000 0.111 0.000 1.166 312 A HN 0.166 nan 8.150 nan 0.000 0.522 313 D N 1.538 121.948 120.400 0.017 0.000 2.305 313 D HA 0.126 4.764 4.640 -0.003 0.000 0.206 313 D C 0.134 176.427 176.300 -0.012 0.000 0.974 313 D CA 1.309 55.312 54.000 0.006 0.000 0.871 313 D CB 0.406 41.207 40.800 0.002 0.000 0.947 313 D HN 0.576 nan 8.370 nan 0.000 0.516 314 I N 0.977 121.526 120.570 -0.035 0.000 2.569 314 I HA 0.280 4.449 4.170 -0.003 0.000 0.290 314 I C -1.166 174.879 176.117 -0.119 0.000 1.088 314 I CA -0.883 60.376 61.300 -0.069 0.000 1.047 314 I CB 2.509 40.459 38.000 -0.083 0.000 1.237 314 I HN -0.350 nan 8.210 nan 0.000 0.421 315 I N 6.638 127.126 120.570 -0.136 0.000 2.418 315 I HA 0.371 4.539 4.170 -0.003 0.000 0.287 315 I C -0.209 175.748 176.117 -0.267 0.000 1.008 315 I CA -0.152 61.007 61.300 -0.234 0.000 1.104 315 I CB 1.573 39.487 38.000 -0.144 0.000 1.264 315 I HN 0.354 nan 8.210 nan 0.000 0.438 316 I N 5.547 125.869 120.570 -0.413 0.000 2.282 316 I HA 0.294 4.463 4.170 -0.003 0.000 0.290 316 I C 0.210 175.955 176.117 -0.620 0.000 1.090 316 I CA -0.015 60.945 61.300 -0.567 0.000 1.231 316 I CB 0.625 38.078 38.000 -0.911 0.000 1.434 316 I HN 0.539 nan 8.210 nan 0.000 0.487 317 T N 3.639 117.975 114.554 -0.365 0.000 2.907 317 T HA 0.391 4.739 4.350 -0.003 0.000 0.292 317 T C 0.375 175.008 174.700 -0.112 0.000 1.043 317 T CA -0.287 61.682 62.100 -0.217 0.000 1.003 317 T CB 1.040 69.989 68.868 0.134 0.000 1.084 317 T HN 0.336 nan 8.240 nan 0.000 0.483 318 Y N 1.795 122.209 120.300 0.189 0.000 2.546 318 Y HA 0.282 4.831 4.550 -0.003 0.000 0.287 318 Y C 1.192 177.288 175.900 0.326 0.000 1.158 318 Y CA -0.122 58.130 58.100 0.253 0.000 1.307 318 Y CB -0.262 38.198 38.460 0.000 0.000 1.036 318 Y HN 0.577 nan 8.280 nan 0.000 0.532 319 F N -0.813 119.456 119.950 0.531 0.000 2.773 319 F HA 0.228 4.753 4.527 -0.003 0.000 0.304 319 F C 2.093 177.968 175.800 0.125 0.000 1.129 319 F CA -0.061 58.146 58.000 0.345 0.000 1.378 319 F CB -0.727 38.475 39.000 0.337 0.000 1.095 319 F HN 0.043 nan 8.300 nan 0.000 0.565 320 A N 1.060 124.023 122.820 0.239 0.000 1.884 320 A HA -0.204 4.114 4.320 -0.003 0.000 0.219 320 A C -0.062 177.437 177.584 -0.142 0.000 1.197 320 A CA 1.881 53.945 52.037 0.045 0.000 0.637 320 A CB -1.887 17.147 19.000 0.056 0.000 0.827 320 A HN 0.224 nan 8.150 nan 0.000 0.450 321 P HA -0.248 nan 4.420 nan 0.000 0.212 321 P C 1.597 178.711 177.300 -0.309 0.000 1.178 321 P CA 1.894 64.785 63.100 -0.348 0.000 0.915 321 P CB -0.258 31.209 31.700 -0.388 0.000 0.788 322 Q N -0.401 119.182 119.800 -0.362 0.000 2.226 322 Q HA -0.115 4.223 4.340 -0.003 0.000 0.204 322 Q C 2.199 177.584 176.000 -1.025 0.000 0.975 322 Q CA 1.426 56.737 55.803 -0.820 0.000 0.866 322 Q CB -1.482 26.613 28.738 -1.071 0.000 0.915 322 Q HN 0.322 nan 8.270 nan 0.000 0.440 323 L N 0.467 121.447 121.223 -0.406 0.000 2.056 323 L HA -0.123 4.216 4.340 -0.003 0.000 0.207 323 L C 2.561 179.415 176.870 -0.027 0.000 1.078 323 L CA 0.830 55.679 54.840 0.015 0.000 0.749 323 L CB -0.459 41.705 42.059 0.174 0.000 0.901 323 L HN 0.146 nan 8.230 nan 0.000 0.433 324 L N -0.146 121.012 121.223 -0.108 0.000 2.261 324 L HA -0.219 4.119 4.340 -0.003 0.000 0.216 324 L C 2.480 179.296 176.870 -0.090 0.000 1.114 324 L CA 0.923 55.712 54.840 -0.085 0.000 0.777 324 L CB -0.392 41.596 42.059 -0.118 0.000 0.910 324 L HN 0.215 nan 8.230 nan 0.000 0.440 325 K N -0.839 119.456 120.400 -0.175 0.000 2.202 325 K HA -0.070 4.249 4.320 -0.003 0.000 0.201 325 K C 1.828 178.418 176.600 -0.016 0.000 1.051 325 K CA 0.662 56.860 56.287 -0.148 0.000 0.977 325 K CB -0.099 32.243 32.500 -0.262 0.000 0.792 325 K HN 0.100 nan 8.250 nan 0.000 0.469 326 W N 0.671 121.965 121.300 -0.011 0.000 2.381 326 W HA -0.035 4.624 4.660 -0.003 0.000 0.301 326 W C 1.460 177.965 176.519 -0.023 0.000 1.205 326 W CA 0.556 57.888 57.345 -0.021 0.000 1.285 326 W CB -0.736 28.706 29.460 -0.030 0.000 1.133 326 W HN 0.063 nan 8.180 nan 0.000 0.521 327 L N 0.098 121.449 121.223 0.212 0.000 2.291 327 L HA -0.046 4.292 4.340 -0.003 0.000 0.214 327 L C 1.361 178.273 176.870 0.068 0.000 1.120 327 L CA 1.396 56.303 54.840 0.112 0.000 0.799 327 L CB -1.163 40.947 42.059 0.085 0.000 0.925 327 L HN -0.223 nan 8.230 nan 0.000 0.446 328 K N 0.000 120.436 120.400 0.059 0.000 2.780 328 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 328 K CA 0.000 56.306 56.287 0.032 0.000 0.838 328 K CB 0.000 32.505 32.500 0.009 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543