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 1bvr_1_E DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL VSGIITDSSI AFHIARVAQE QGAQLVLTGF DRLRLIQRIT DATA SEQUENCE DRLPAKAPLL ELDVQNEEHL ASLAGRVTEA IGAGNKLDGV VHSIGFMPQT DATA SEQUENCE GMGINPFFDA PYADVSKGIH ISAYSYASMA KALLPIMNPG GSIVGMDFDP DATA SEQUENCE SRAMPAYNWM TVAKSALESV NRFVAREAGK YGVRSNLVAA GPIRTLAMSA DATA SEQUENCE IVGGALGEEA GAQIQLLEEG WDQRAPIGWN MKDATPVAKT VCALLSDWLP DATA SEQUENCE ATTGDIIYAD GGAHTQLL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.714 174.700 0.023 0.000 1.109 2 T CA 0.000 62.111 62.100 0.019 0.000 1.349 2 T CB 0.000 68.879 68.868 0.019 0.000 0.612 3 G N -0.669 108.153 108.800 0.037 0.000 2.646 3 G HA2 0.575 4.535 3.960 0.000 0.000 0.291 3 G HA3 0.575 4.535 3.960 0.000 0.000 0.291 3 G C 0.541 175.486 174.900 0.075 0.000 1.445 3 G CA -0.390 44.737 45.100 0.044 0.000 0.814 3 G HN 0.809 nan 8.290 nan 0.000 0.495 4 L N -0.259 121.017 121.223 0.088 0.000 2.056 4 L HA 0.028 4.368 4.340 0.000 0.000 0.207 4 L C 1.722 178.671 176.870 0.131 0.000 1.078 4 L CA 0.869 55.799 54.840 0.150 0.000 0.749 4 L CB -0.171 41.974 42.059 0.144 0.000 0.901 4 L HN 0.288 nan 8.230 nan 0.000 0.433 5 L N -1.439 119.834 121.223 0.083 0.000 2.667 5 L HA 0.172 4.513 4.340 0.000 0.000 0.232 5 L C 0.405 177.300 176.870 0.041 0.000 1.138 5 L CA -0.030 54.845 54.840 0.057 0.000 0.921 5 L CB -0.920 41.166 42.059 0.045 0.000 1.180 5 L HN 0.057 nan 8.230 nan 0.000 0.487 6 D N 1.511 121.937 120.400 0.044 0.000 2.479 6 D HA 0.180 4.820 4.640 0.000 0.000 0.257 6 D C 1.335 177.652 176.300 0.028 0.000 1.230 6 D CA 1.522 55.541 54.000 0.032 0.000 0.912 6 D CB 0.713 41.534 40.800 0.034 0.000 1.130 6 D HN 0.501 nan 8.370 nan 0.000 0.515 7 G N 3.540 112.351 108.800 0.019 0.000 2.213 7 G HA2 -0.234 3.726 3.960 0.000 0.000 0.236 7 G HA3 -0.234 3.726 3.960 0.000 0.000 0.236 7 G C 0.478 175.385 174.900 0.012 0.000 0.991 7 G CA -0.260 44.849 45.100 0.014 0.000 0.629 7 G HN 0.470 nan 8.290 nan 0.000 0.517 8 K N 0.776 121.184 120.400 0.014 0.000 2.297 8 K HA 0.386 4.707 4.320 0.000 0.000 0.286 8 K C 0.366 176.970 176.600 0.007 0.000 1.053 8 K CA -0.589 55.704 56.287 0.010 0.000 0.940 8 K CB 1.242 33.751 32.500 0.015 0.000 1.019 8 K HN 0.270 nan 8.250 nan 0.000 0.475 9 R N 3.466 123.968 120.500 0.004 0.000 2.234 9 R HA 0.335 4.675 4.340 0.000 0.000 0.324 9 R C -0.470 175.831 176.300 0.002 0.000 1.054 9 R CA 0.038 56.139 56.100 0.001 0.000 0.912 9 R CB 0.244 30.544 30.300 -0.001 0.000 1.030 9 R HN 0.505 nan 8.270 nan 0.000 0.455 10 I N 5.166 125.737 120.570 0.002 0.000 2.619 10 I HA 0.275 4.445 4.170 0.000 0.000 0.292 10 I C -0.975 175.144 176.117 0.004 0.000 1.100 10 I CA -1.050 60.253 61.300 0.005 0.000 1.043 10 I CB 2.141 40.148 38.000 0.012 0.000 1.239 10 I HN 0.475 nan 8.210 nan 0.000 0.420 11 L N 7.175 128.402 121.223 0.008 0.000 2.264 11 L HA 0.638 4.978 4.340 0.000 0.000 0.289 11 L C -1.184 175.702 176.870 0.026 0.000 1.044 11 L CA -0.469 54.378 54.840 0.011 0.000 0.807 11 L CB 1.233 43.296 42.059 0.007 0.000 1.192 11 L HN 0.382 nan 8.230 nan 0.000 0.425 12 V N 4.134 124.062 119.914 0.024 0.000 2.334 12 V HA 0.348 4.468 4.120 0.000 0.000 0.281 12 V C 0.095 176.214 176.094 0.041 0.000 1.016 12 V CA -0.446 61.876 62.300 0.036 0.000 0.832 12 V CB 1.307 33.143 31.823 0.020 0.000 0.999 12 V HN 0.875 nan 8.190 nan 0.000 0.439 13 S N 2.687 118.426 115.700 0.064 0.000 2.410 13 S HA 0.721 5.192 4.470 0.000 0.000 0.304 13 S C 0.632 175.260 174.600 0.047 0.000 1.095 13 S CA 0.144 58.384 58.200 0.068 0.000 1.089 13 S CB 1.078 64.343 63.200 0.109 0.000 0.968 13 S HN 1.844 nan 8.310 nan 0.000 0.480 14 G N 2.916 111.743 108.800 0.045 0.000 2.244 14 G HA2 -0.058 3.903 3.960 0.000 0.000 0.163 14 G HA3 -0.058 3.903 3.960 0.000 0.000 0.163 14 G C -0.386 174.541 174.900 0.045 0.000 1.064 14 G CA -0.840 44.280 45.100 0.034 0.000 0.757 14 G HN 0.745 nan 8.290 nan 0.000 0.484 15 I N 1.179 121.783 120.570 0.057 0.000 2.325 15 I HA 0.378 4.549 4.170 0.000 0.000 0.291 15 I C 1.063 177.223 176.117 0.071 0.000 1.019 15 I CA -0.671 60.673 61.300 0.073 0.000 1.302 15 I CB 1.361 39.407 38.000 0.077 0.000 1.401 15 I HN 0.093 nan 8.210 nan 0.000 0.485 16 I N 4.157 124.767 120.570 0.066 0.000 4.124 16 I HA 0.108 4.278 4.170 0.000 0.000 0.311 16 I C 0.516 176.658 176.117 0.043 0.000 1.259 16 I CA 0.974 62.303 61.300 0.049 0.000 1.315 16 I CB 0.849 38.865 38.000 0.026 0.000 1.223 16 I HN 0.681 nan 8.210 nan 0.000 0.441 17 T N -3.047 111.532 114.554 0.042 0.000 2.868 17 T HA 0.297 4.647 4.350 0.000 0.000 0.306 17 T C 0.218 174.850 174.700 -0.113 0.000 1.224 17 T CA -0.661 61.428 62.100 -0.018 0.000 1.012 17 T CB 1.640 70.491 68.868 -0.029 0.000 1.221 17 T HN -0.001 nan 8.240 nan 0.000 0.499 18 D N 1.063 121.224 120.400 -0.398 0.000 2.310 18 D HA -0.081 4.559 4.640 0.000 0.000 0.212 18 D C 1.831 177.794 176.300 -0.561 0.000 0.965 18 D CA 1.389 54.654 54.000 -1.226 0.000 0.879 18 D CB -0.017 40.046 40.800 -1.229 0.000 0.921 18 D HN 0.662 nan 8.370 nan 0.000 0.510 19 S N -0.147 115.467 115.700 -0.142 0.000 2.535 19 S HA 0.042 4.513 4.470 0.000 0.000 0.214 19 S C 0.940 175.645 174.600 0.175 0.000 0.980 19 S CA -0.550 57.703 58.200 0.088 0.000 0.907 19 S CB 0.101 63.294 63.200 -0.012 0.000 0.790 19 S HN 0.133 nan 8.310 nan 0.000 0.510 20 S N 0.647 116.441 115.700 0.157 0.000 2.489 20 S HA 0.595 5.065 4.470 0.000 0.000 0.291 20 S C 0.878 175.655 174.600 0.295 0.000 1.151 20 S CA -0.820 57.480 58.200 0.167 0.000 1.082 20 S CB 0.878 64.135 63.200 0.095 0.000 1.019 20 S HN 0.019 nan 8.310 nan 0.000 0.492 21 I N 2.342 123.061 120.570 0.248 0.000 2.504 21 I HA -0.424 3.747 4.170 0.000 0.000 0.230 21 I C 2.754 179.033 176.117 0.270 0.000 0.933 21 I CA 2.746 64.193 61.300 0.244 0.000 1.236 21 I CB -1.132 36.946 38.000 0.130 0.000 0.947 21 I HN 0.956 nan 8.210 nan 0.000 0.390 22 A N -0.437 122.487 122.820 0.173 0.000 1.849 22 A HA -0.327 3.993 4.320 0.000 0.000 0.217 22 A C 2.280 179.934 177.584 0.116 0.000 1.202 22 A CA 2.174 54.285 52.037 0.124 0.000 0.629 22 A CB -1.422 17.629 19.000 0.084 0.000 0.834 22 A HN 0.530 nan 8.150 nan 0.000 0.447 23 F N 0.716 120.611 119.950 -0.091 0.000 2.257 23 F HA -0.302 4.225 4.527 0.000 0.000 0.302 23 F C 2.202 177.775 175.800 -0.378 0.000 1.056 23 F CA 2.181 60.036 58.000 -0.242 0.000 1.353 23 F CB -0.259 38.544 39.000 -0.328 0.000 1.064 23 F HN 0.437 nan 8.300 nan 0.000 0.520 24 H N -0.396 118.851 119.070 0.295 0.000 2.287 24 H HA -0.001 4.555 4.556 0.000 0.000 0.309 24 H C 2.666 178.037 175.328 0.072 0.000 1.059 24 H CA 1.681 57.848 56.048 0.199 0.000 1.357 24 H CB -0.867 28.989 29.762 0.157 0.000 1.409 24 H HN 0.269 nan 8.280 nan 0.000 0.515 25 I N 1.257 121.924 120.570 0.162 0.000 2.143 25 I HA -0.354 3.816 4.170 0.000 0.000 0.245 25 I C 2.824 178.955 176.117 0.023 0.000 1.068 25 I CA 1.335 62.688 61.300 0.089 0.000 1.326 25 I CB -0.328 37.721 38.000 0.082 0.000 1.028 25 I HN 0.209 nan 8.210 nan 0.000 0.412 26 A N 1.401 124.203 122.820 -0.029 0.000 1.883 26 A HA -0.268 4.052 4.320 0.000 0.000 0.217 26 A C 2.335 179.830 177.584 -0.149 0.000 1.186 26 A CA 2.285 54.263 52.037 -0.099 0.000 0.624 26 A CB -0.756 18.157 19.000 -0.146 0.000 0.822 26 A HN 0.578 nan 8.150 nan 0.000 0.444 27 R N -0.709 119.653 120.500 -0.230 0.000 2.075 27 R HA -0.027 4.314 4.340 0.000 0.000 0.232 27 R C 1.733 177.986 176.300 -0.080 0.000 1.126 27 R CA 1.574 57.546 56.100 -0.213 0.000 0.963 27 R CB -1.040 29.084 30.300 -0.293 0.000 0.858 27 R HN 0.223 nan 8.270 nan 0.000 0.435 28 V N 1.872 121.770 119.914 -0.027 0.000 2.295 28 V HA -0.217 3.903 4.120 0.000 0.000 0.246 28 V C 2.756 178.853 176.094 0.005 0.000 1.049 28 V CA 2.044 64.352 62.300 0.013 0.000 1.024 28 V CB -0.775 31.078 31.823 0.051 0.000 0.648 28 V HN 0.582 nan 8.190 nan 0.000 0.447 29 A N -0.858 121.961 122.820 -0.002 0.000 1.930 29 A HA -0.265 4.055 4.320 0.000 0.000 0.217 29 A C 2.224 179.801 177.584 -0.012 0.000 1.175 29 A CA 1.855 53.894 52.037 0.002 0.000 0.627 29 A CB -0.497 18.506 19.000 0.004 0.000 0.815 29 A HN 0.579 nan 8.150 nan 0.000 0.443 30 Q N -0.616 119.162 119.800 -0.037 0.000 2.369 30 Q HA -0.117 4.223 4.340 0.000 0.000 0.206 30 Q C 1.586 177.566 176.000 -0.033 0.000 0.963 30 Q CA 1.293 57.069 55.803 -0.045 0.000 0.894 30 Q CB -0.000 28.688 28.738 -0.084 0.000 0.965 30 Q HN 0.795 nan 8.270 nan 0.000 0.475 31 E N -0.530 119.655 120.200 -0.025 0.000 2.216 31 E HA -0.043 4.308 4.350 0.000 0.000 0.192 31 E C 1.059 177.659 176.600 0.000 0.000 0.973 31 E CA 0.210 56.602 56.400 -0.013 0.000 0.851 31 E CB 0.353 30.047 29.700 -0.010 0.000 0.804 31 E HN 0.249 nan 8.360 nan 0.000 0.477 32 Q N 0.119 119.924 119.800 0.007 0.000 2.307 32 Q HA 0.046 4.386 4.340 0.000 0.000 0.216 32 Q C 0.790 176.802 176.000 0.020 0.000 0.931 32 Q CA 0.646 56.461 55.803 0.019 0.000 0.953 32 Q CB 0.530 29.287 28.738 0.031 0.000 1.006 32 Q HN 0.474 nan 8.270 nan 0.000 0.472 33 G N 0.408 109.214 108.800 0.010 0.000 2.184 33 G HA2 -0.337 3.623 3.960 0.000 0.000 0.264 33 G HA3 -0.337 3.623 3.960 0.000 0.000 0.264 33 G C 0.380 175.285 174.900 0.009 0.000 0.975 33 G CA 0.225 45.331 45.100 0.010 0.000 0.642 33 G HN 0.606 nan 8.290 nan 0.000 0.536 34 A N 0.303 123.127 122.820 0.007 0.000 2.409 34 A HA 0.618 4.938 4.320 0.000 0.000 0.267 34 A C 0.568 178.149 177.584 -0.005 0.000 1.127 34 A CA 0.188 52.228 52.037 0.005 0.000 0.795 34 A CB 0.588 19.593 19.000 0.008 0.000 1.061 34 A HN 0.428 nan 8.150 nan 0.000 0.502 35 Q N 2.647 122.445 119.800 -0.004 0.000 2.296 35 Q HA 0.536 4.876 4.340 0.000 0.000 0.257 35 Q C -1.342 174.651 176.000 -0.010 0.000 0.942 35 Q CA -0.060 55.737 55.803 -0.009 0.000 0.939 35 Q CB 0.630 29.363 28.738 -0.007 0.000 1.198 35 Q HN 0.720 nan 8.270 nan 0.000 0.429 36 L N 2.443 123.656 121.223 -0.017 0.000 2.303 36 L HA 0.706 5.047 4.340 0.000 0.000 0.266 36 L C -0.423 176.437 176.870 -0.017 0.000 1.011 36 L CA -1.248 53.583 54.840 -0.016 0.000 0.818 36 L CB 1.844 43.889 42.059 -0.022 0.000 1.326 36 L HN 0.331 nan 8.230 nan 0.000 0.435 37 V N -0.035 119.871 119.914 -0.013 0.000 2.447 37 V HA 0.551 4.671 4.120 0.000 0.000 0.292 37 V C -0.476 175.612 176.094 -0.010 0.000 1.021 37 V CA -0.619 61.673 62.300 -0.014 0.000 0.850 37 V CB 1.117 32.932 31.823 -0.012 0.000 1.005 37 V HN 0.563 nan 8.190 nan 0.000 0.426 38 L N 3.940 125.155 121.223 -0.013 0.000 2.399 38 L HA 0.839 5.180 4.340 0.000 0.000 0.265 38 L C 0.847 177.715 176.870 -0.003 0.000 1.089 38 L CA -0.194 54.642 54.840 -0.006 0.000 0.802 38 L CB 1.826 43.878 42.059 -0.011 0.000 1.180 38 L HN 0.922 nan 8.230 nan 0.000 0.454 39 T N -1.418 113.143 114.554 0.011 0.000 2.887 39 T HA 0.831 5.181 4.350 0.000 0.000 0.288 39 T C -0.303 174.418 174.700 0.034 0.000 1.021 39 T CA -0.567 61.541 62.100 0.012 0.000 1.000 39 T CB 1.895 70.779 68.868 0.027 0.000 1.034 39 T HN 0.799 nan 8.240 nan 0.000 0.467 40 G N 0.925 109.743 108.800 0.031 0.000 2.694 40 G HA2 0.637 4.597 3.960 0.000 0.000 0.290 40 G HA3 0.637 4.597 3.960 0.000 0.000 0.290 40 G C -1.113 173.850 174.900 0.105 0.000 1.386 40 G CA -0.931 44.212 45.100 0.071 0.000 0.872 40 G HN 0.656 nan 8.290 nan 0.000 0.475 41 F N -0.645 119.292 119.950 -0.021 0.000 2.480 41 F HA 0.388 4.915 4.527 0.000 0.000 0.212 41 F C 1.303 177.090 175.800 -0.021 0.000 1.113 41 F CA 0.273 58.259 58.000 -0.024 0.000 0.970 41 F CB 0.894 39.872 39.000 -0.036 0.000 1.177 41 F HN 0.342 nan 8.300 nan 0.000 0.663 42 D N 0.542 121.153 120.400 0.351 0.000 2.427 42 D HA 0.182 4.822 4.640 0.000 0.000 0.224 42 D C -0.662 175.682 176.300 0.074 0.000 1.157 42 D CA 0.362 54.434 54.000 0.121 0.000 0.828 42 D CB 0.115 41.059 40.800 0.240 0.000 0.974 42 D HN 0.208 nan 8.370 nan 0.000 0.498 43 R N 0.606 121.145 120.500 0.065 0.000 2.747 43 R HA 0.117 4.458 4.340 0.000 0.000 0.200 43 R C 0.908 177.228 176.300 0.033 0.000 1.438 43 R CA -0.062 56.061 56.100 0.039 0.000 1.334 43 R CB -0.714 29.613 30.300 0.045 0.000 1.523 43 R HN 0.027 nan 8.270 nan 0.000 0.741 44 L N 0.080 121.312 121.223 0.015 0.000 2.191 44 L HA 0.010 4.350 4.340 0.000 0.000 0.212 44 L C 2.518 179.394 176.870 0.011 0.000 1.103 44 L CA 1.431 56.278 54.840 0.011 0.000 0.769 44 L CB -0.205 41.849 42.059 -0.010 0.000 0.908 44 L HN 0.207 nan 8.230 nan 0.000 0.438 45 R N -0.302 120.203 120.500 0.008 0.000 2.152 45 R HA -0.159 4.181 4.340 0.000 0.000 0.232 45 R C 2.151 178.459 176.300 0.015 0.000 1.117 45 R CA 1.212 57.317 56.100 0.008 0.000 0.981 45 R CB -0.232 30.071 30.300 0.005 0.000 0.870 45 R HN 0.257 nan 8.270 nan 0.000 0.451 46 L N 0.721 121.956 121.223 0.020 0.000 1.982 46 L HA -0.072 4.268 4.340 0.000 0.000 0.206 46 L C 2.124 179.014 176.870 0.032 0.000 1.078 46 L CA 1.510 56.365 54.840 0.025 0.000 0.749 46 L CB -0.559 41.517 42.059 0.028 0.000 0.894 46 L HN 0.113 nan 8.230 nan 0.000 0.436 47 I N -0.770 119.823 120.570 0.039 0.000 2.657 47 I HA -0.252 3.918 4.170 0.000 0.000 0.261 47 I C 2.219 178.361 176.117 0.041 0.000 1.212 47 I CA 1.046 62.374 61.300 0.047 0.000 1.453 47 I CB -0.323 37.709 38.000 0.053 0.000 1.092 47 I HN 0.501 nan 8.210 nan 0.000 0.452 48 Q N 1.312 121.128 119.800 0.028 0.000 1.809 48 Q HA -0.241 4.099 4.340 0.000 0.000 0.269 48 Q C 2.296 178.312 176.000 0.027 0.000 0.984 48 Q CA 1.622 57.437 55.803 0.020 0.000 0.885 48 Q CB -0.753 27.993 28.738 0.012 0.000 0.933 48 Q HN 0.426 nan 8.270 nan 0.000 0.422 49 R N 0.922 121.437 120.500 0.025 0.000 2.316 49 R HA -0.146 4.194 4.340 0.000 0.000 0.232 49 R C 2.114 178.441 176.300 0.046 0.000 1.137 49 R CA 0.636 56.753 56.100 0.028 0.000 1.012 49 R CB -0.638 29.674 30.300 0.021 0.000 0.859 49 R HN 0.331 nan 8.270 nan 0.000 0.474 50 I N 0.423 121.026 120.570 0.056 0.000 2.193 50 I HA -0.260 3.910 4.170 0.000 0.000 0.240 50 I C 2.380 178.580 176.117 0.139 0.000 1.084 50 I CA 1.930 63.283 61.300 0.089 0.000 1.365 50 I CB -0.318 37.735 38.000 0.088 0.000 1.064 50 I HN 0.300 nan 8.210 nan 0.000 0.410 51 T N -2.400 112.210 114.554 0.093 0.000 2.759 51 T HA -0.249 4.101 4.350 0.000 0.000 0.269 51 T C 1.578 176.292 174.700 0.023 0.000 1.042 51 T CA 1.827 63.956 62.100 0.047 0.000 1.140 51 T CB -0.856 68.010 68.868 -0.003 0.000 0.864 51 T HN 0.267 nan 8.240 nan 0.000 0.455 52 D N 1.048 121.468 120.400 0.033 0.000 2.220 52 D HA -0.128 4.512 4.640 0.000 0.000 0.198 52 D C 2.294 178.615 176.300 0.036 0.000 1.001 52 D CA 0.927 54.940 54.000 0.022 0.000 0.875 52 D CB -0.121 40.694 40.800 0.025 0.000 0.921 52 D HN 0.277 nan 8.370 nan 0.000 0.454 53 R N -0.054 120.505 120.500 0.100 0.000 2.303 53 R HA -0.045 4.295 4.340 0.000 0.000 0.225 53 R C 0.607 176.970 176.300 0.105 0.000 1.114 53 R CA 0.285 56.488 56.100 0.172 0.000 1.007 53 R CB -0.532 29.975 30.300 0.345 0.000 0.861 53 R HN 0.292 nan 8.270 nan 0.000 0.471 54 L N 2.751 123.930 121.223 -0.073 0.000 2.453 54 L HA 0.170 4.511 4.340 0.000 0.000 0.261 54 L C -1.716 175.066 176.870 -0.146 0.000 1.179 54 L CA -1.549 53.123 54.840 -0.280 0.000 0.813 54 L CB 0.625 42.491 42.059 -0.321 0.000 1.110 54 L HN -0.111 nan 8.230 nan 0.000 0.466 55 P HA 0.289 nan 4.420 nan 0.000 0.238 55 P C -0.525 176.731 177.300 -0.073 0.000 1.794 55 P CA 0.176 63.223 63.100 -0.088 0.000 1.088 55 P CB 0.443 32.093 31.700 -0.084 0.000 1.923 56 A N 0.771 123.556 122.820 -0.058 0.000 2.490 56 A HA 0.032 4.352 4.320 0.000 0.000 0.684 56 A C -0.968 176.588 177.584 -0.047 0.000 0.204 56 A CA -0.595 51.415 52.037 -0.044 0.000 0.061 56 A CB -1.145 17.832 19.000 -0.037 0.000 3.960 56 A HN 0.426 nan 8.150 nan 0.000 0.547 57 K N 0.146 120.525 120.400 -0.034 0.000 2.143 57 K HA 0.850 5.171 4.320 0.000 0.000 0.272 57 K C -0.216 176.365 176.600 -0.032 0.000 1.001 57 K CA 0.654 56.922 56.287 -0.031 0.000 0.915 57 K CB 1.405 33.893 32.500 -0.021 0.000 1.047 57 K HN 2.305 nan 8.250 nan 0.000 0.458 58 A N 4.910 127.711 122.820 -0.031 0.000 2.530 58 A HA 0.432 4.753 4.320 0.000 0.000 0.297 58 A C -2.783 174.787 177.584 -0.024 0.000 1.059 58 A CA -1.216 50.804 52.037 -0.028 0.000 0.782 58 A CB 0.772 19.750 19.000 -0.036 0.000 1.301 58 A HN 0.655 nan 8.150 nan 0.000 0.394 59 P HA 0.336 nan 4.420 nan 0.000 0.272 59 P C -0.710 176.579 177.300 -0.018 0.000 1.240 59 P CA -0.230 62.860 63.100 -0.017 0.000 0.791 59 P CB 0.971 32.662 31.700 -0.016 0.000 0.978 60 L N 1.814 123.026 121.223 -0.017 0.000 2.325 60 L HA 0.408 4.748 4.340 0.000 0.000 0.281 60 L C -0.370 176.483 176.870 -0.028 0.000 1.004 60 L CA -0.957 53.872 54.840 -0.018 0.000 0.823 60 L CB 0.988 43.040 42.059 -0.012 0.000 1.236 60 L HN 0.262 nan 8.230 nan 0.000 0.415 61 L N 4.365 125.566 121.223 -0.036 0.000 2.282 61 L HA 0.378 4.718 4.340 0.000 0.000 0.288 61 L C 0.449 177.263 176.870 -0.093 0.000 1.033 61 L CA -0.493 54.310 54.840 -0.061 0.000 0.807 61 L CB 1.597 43.620 42.059 -0.060 0.000 1.209 61 L HN 0.603 nan 8.230 nan 0.000 0.423 62 E N 4.101 124.226 120.200 -0.125 0.000 2.081 62 E HA 0.121 4.472 4.350 0.000 0.000 0.270 62 E C -1.069 175.312 176.600 -0.365 0.000 1.180 62 E CA -0.328 55.964 56.400 -0.180 0.000 0.926 62 E CB 0.762 30.375 29.700 -0.144 0.000 1.035 62 E HN 0.389 nan 8.360 nan 0.000 0.418 63 L N 4.127 125.170 121.223 -0.300 0.000 2.464 63 L HA 0.600 4.941 4.340 0.000 0.000 0.264 63 L C -1.189 175.526 176.870 -0.259 0.000 1.062 63 L CA -0.140 54.471 54.840 -0.382 0.000 0.935 63 L CB 1.628 43.611 42.059 -0.127 0.000 1.603 63 L HN 0.597 nan 8.230 nan 0.000 0.528 64 D N -0.687 119.709 120.400 -0.007 0.000 2.969 64 D HA -0.006 4.635 4.640 0.000 0.000 0.127 64 D C -0.203 176.255 176.300 0.263 0.000 0.974 64 D CA 0.297 54.420 54.000 0.204 0.000 1.703 64 D CB -0.589 40.227 40.800 0.026 0.000 1.540 64 D HN 0.447 nan 8.370 nan 0.000 0.821 65 V N 1.778 121.851 119.914 0.264 0.000 3.442 65 V HA 0.060 4.180 4.120 0.000 0.000 0.278 65 V C 1.142 177.426 176.094 0.317 0.000 1.215 65 V CA 1.440 63.894 62.300 0.256 0.000 1.227 65 V CB -0.501 31.463 31.823 0.234 0.000 0.987 65 V HN 0.582 nan 8.190 nan 0.000 0.468 66 Q N 0.936 120.884 119.800 0.247 0.000 2.164 66 Q HA 0.265 4.605 4.340 0.000 0.000 0.226 66 Q C 0.622 176.658 176.000 0.060 0.000 0.813 66 Q CA -0.112 55.745 55.803 0.091 0.000 0.978 66 Q CB 0.414 29.100 28.738 -0.086 0.000 1.149 66 Q HN 0.876 nan 8.270 nan 0.000 0.489 67 N N 0.069 118.838 118.700 0.116 0.000 2.424 67 N HA 0.073 4.813 4.740 0.000 0.000 0.271 67 N C -0.028 175.537 175.510 0.091 0.000 0.985 67 N CA -0.092 52.975 53.050 0.028 0.000 0.921 67 N CB 1.180 39.597 38.487 -0.116 0.000 1.149 67 N HN -0.048 nan 8.380 nan 0.000 0.492 68 E N 2.134 122.364 120.200 0.049 0.000 2.230 68 E HA -0.069 4.281 4.350 0.000 0.000 0.192 68 E C 0.767 177.399 176.600 0.053 0.000 0.987 68 E CA 1.002 57.445 56.400 0.071 0.000 0.841 68 E CB 0.180 29.921 29.700 0.069 0.000 0.783 68 E HN 0.696 nan 8.360 nan 0.000 0.481 69 E N -0.422 119.780 120.200 0.003 0.000 2.268 69 E HA -0.148 4.202 4.350 0.000 0.000 0.195 69 E C 1.501 178.165 176.600 0.106 0.000 0.995 69 E CA 0.701 57.110 56.400 0.015 0.000 0.836 69 E CB -0.025 29.649 29.700 -0.043 0.000 0.763 69 E HN 0.286 nan 8.360 nan 0.000 0.491 70 H N 0.114 119.186 119.070 0.003 0.000 2.343 70 H HA -0.003 4.553 4.556 0.000 0.000 0.303 70 H C 1.945 177.281 175.328 0.015 0.000 1.068 70 H CA 0.656 56.705 56.048 0.001 0.000 1.359 70 H CB -0.088 29.671 29.762 -0.004 0.000 1.402 70 H HN 0.064 nan 8.280 nan 0.000 0.515 71 L N 0.518 121.843 121.223 0.169 0.000 2.056 71 L HA -0.065 4.275 4.340 0.000 0.000 0.207 71 L C 2.574 179.481 176.870 0.063 0.000 1.078 71 L CA 1.547 56.446 54.840 0.099 0.000 0.749 71 L CB -1.540 40.579 42.059 0.100 0.000 0.901 71 L HN 0.214 nan 8.230 nan 0.000 0.433 72 A N -0.374 122.486 122.820 0.066 0.000 1.896 72 A HA -0.259 4.061 4.320 0.000 0.000 0.220 72 A C 2.155 179.760 177.584 0.034 0.000 1.206 72 A CA 2.487 54.550 52.037 0.044 0.000 0.647 72 A CB -0.800 18.227 19.000 0.044 0.000 0.828 72 A HN 0.523 nan 8.150 nan 0.000 0.455 73 S N -0.464 115.263 115.700 0.045 0.000 2.634 73 S HA 0.280 4.750 4.470 0.000 0.000 0.221 73 S C 0.969 175.576 174.600 0.012 0.000 0.952 73 S CA -0.251 57.966 58.200 0.028 0.000 0.930 73 S CB 0.011 63.233 63.200 0.037 0.000 0.780 73 S HN 0.459 nan 8.310 nan 0.000 0.498 74 L N 0.908 122.137 121.223 0.010 0.000 2.711 74 L HA 0.066 4.407 4.340 0.000 0.000 0.242 74 L C 1.535 178.396 176.870 -0.015 0.000 1.153 74 L CA 0.349 55.185 54.840 -0.006 0.000 0.898 74 L CB -0.406 41.652 42.059 -0.002 0.000 1.044 74 L HN 0.477 nan 8.230 nan 0.000 0.437 75 A N -1.040 121.773 122.820 -0.011 0.000 2.083 75 A HA 0.266 4.587 4.320 0.000 0.000 0.209 75 A C 1.545 179.123 177.584 -0.009 0.000 1.969 75 A CA 0.559 52.587 52.037 -0.014 0.000 0.933 75 A CB -0.696 18.295 19.000 -0.015 0.000 1.304 75 A HN 0.269 nan 8.150 nan 0.000 0.621 76 G N -0.303 108.495 108.800 -0.004 0.000 3.180 76 G HA2 0.385 4.346 3.960 0.000 0.000 0.252 76 G HA3 0.385 4.346 3.960 0.000 0.000 0.252 76 G C 0.589 175.487 174.900 -0.003 0.000 0.871 76 G CA 0.169 45.268 45.100 -0.002 0.000 1.979 76 G HN 0.373 nan 8.290 nan 0.000 0.624 77 R N -0.432 120.064 120.500 -0.008 0.000 2.554 77 R HA 0.008 4.348 4.340 0.000 0.000 0.121 77 R C 1.574 177.866 176.300 -0.014 0.000 0.888 77 R CA 0.093 56.186 56.100 -0.012 0.000 2.274 77 R CB 0.296 30.586 30.300 -0.017 0.000 1.574 77 R HN 0.280 nan 8.270 nan 0.000 0.511 78 V N 0.623 120.528 119.914 -0.014 0.000 2.599 78 V HA -0.063 4.057 4.120 0.000 0.000 0.245 78 V C 1.877 177.965 176.094 -0.010 0.000 1.046 78 V CA 2.009 64.301 62.300 -0.013 0.000 1.065 78 V CB 0.090 31.905 31.823 -0.014 0.000 0.703 78 V HN 0.246 nan 8.190 nan 0.000 0.464 79 T N -0.372 114.177 114.554 -0.008 0.000 2.929 79 T HA -0.180 4.170 4.350 0.000 0.000 0.271 79 T C 1.828 176.525 174.700 -0.005 0.000 1.085 79 T CA 1.362 63.459 62.100 -0.005 0.000 1.125 79 T CB -0.104 68.763 68.868 -0.003 0.000 0.874 79 T HN 0.432 nan 8.240 nan 0.000 0.494 80 E N 0.863 121.060 120.200 -0.006 0.000 2.122 80 E HA 0.069 4.419 4.350 0.000 0.000 0.190 80 E C 2.473 179.069 176.600 -0.007 0.000 0.977 80 E CA 0.738 57.135 56.400 -0.005 0.000 0.820 80 E CB -0.114 29.583 29.700 -0.006 0.000 0.770 80 E HN 0.440 nan 8.360 nan 0.000 0.462 81 A N 1.528 124.342 122.820 -0.009 0.000 1.940 81 A HA -0.154 4.166 4.320 0.000 0.000 0.219 81 A C 2.140 179.719 177.584 -0.009 0.000 1.176 81 A CA 1.763 53.794 52.037 -0.010 0.000 0.631 81 A CB -0.546 18.447 19.000 -0.013 0.000 0.814 81 A HN 0.408 nan 8.150 nan 0.000 0.446 82 I N -4.047 116.519 120.570 -0.007 0.000 3.025 82 I HA 0.533 4.703 4.170 0.000 0.000 0.236 82 I C 1.108 177.222 176.117 -0.004 0.000 1.063 82 I CA 0.391 61.688 61.300 -0.006 0.000 1.476 82 I CB -0.599 37.397 38.000 -0.005 0.000 1.331 82 I HN 0.217 nan 8.210 nan 0.000 0.457 83 G N -0.100 108.698 108.800 -0.003 0.000 2.690 83 G HA2 0.596 4.556 3.960 0.000 0.000 0.291 83 G HA3 0.596 4.556 3.960 0.000 0.000 0.291 83 G C -0.782 174.118 174.900 -0.001 0.000 1.403 83 G CA -0.278 44.821 45.100 -0.002 0.000 0.864 83 G HN 0.478 nan 8.290 nan 0.000 0.480 84 A N -0.151 122.668 122.820 -0.001 0.000 2.863 84 A HA 0.499 4.819 4.320 0.000 0.000 0.246 84 A C 1.577 179.162 177.584 0.001 0.000 1.772 84 A CA 1.200 53.236 52.037 -0.000 0.000 1.456 84 A CB -1.349 17.651 19.000 -0.000 0.000 0.930 84 A HN 2.601 nan 8.150 nan 0.000 0.630 85 G N -0.213 108.588 108.800 0.001 0.000 2.141 85 G HA2 -0.175 3.786 3.960 0.000 0.000 0.164 85 G HA3 -0.175 3.786 3.960 0.000 0.000 0.164 85 G C -0.322 174.579 174.900 0.003 0.000 1.009 85 G CA -0.305 44.796 45.100 0.002 0.000 0.677 85 G HN 0.539 nan 8.290 nan 0.000 0.508 86 N N 1.491 120.192 118.700 0.001 0.000 2.426 86 N HA 0.275 5.016 4.740 0.000 0.000 0.257 86 N C 0.632 176.143 175.510 0.001 0.000 1.002 86 N CA -0.167 52.884 53.050 0.001 0.000 0.942 86 N CB 1.074 39.561 38.487 0.000 0.000 1.112 86 N HN 0.428 nan 8.380 nan 0.000 0.499 87 K N 1.138 121.540 120.400 0.003 0.000 2.188 87 K HA 0.213 4.533 4.320 0.000 0.000 0.246 87 K C -0.037 176.564 176.600 0.001 0.000 1.026 87 K CA -0.082 56.207 56.287 0.004 0.000 0.871 87 K CB 0.947 33.451 32.500 0.008 0.000 1.042 87 K HN 0.360 nan 8.250 nan 0.000 0.509 88 L N 0.965 122.188 121.223 -0.000 0.000 2.386 88 L HA 0.193 4.534 4.340 0.000 0.000 0.271 88 L C -0.281 176.587 176.870 -0.003 0.000 0.993 88 L CA -0.412 54.425 54.840 -0.003 0.000 0.819 88 L CB 1.899 43.953 42.059 -0.008 0.000 1.294 88 L HN 0.642 nan 8.230 nan 0.000 0.414 89 D N 2.579 122.978 120.400 -0.002 0.000 2.323 89 D HA 0.165 4.805 4.640 0.000 0.000 0.218 89 D C 0.622 176.921 176.300 -0.001 0.000 0.973 89 D CA 0.545 54.544 54.000 -0.002 0.000 0.890 89 D CB 0.952 41.752 40.800 0.000 0.000 1.011 89 D HN 0.630 nan 8.370 nan 0.000 0.499 90 G N -0.002 108.800 108.800 0.003 0.000 2.482 90 G HA2 0.502 4.462 3.960 0.000 0.000 0.317 90 G HA3 0.502 4.462 3.960 0.000 0.000 0.317 90 G C -1.029 173.879 174.900 0.013 0.000 1.241 90 G CA -0.352 44.754 45.100 0.010 0.000 0.967 90 G HN -0.072 nan 8.290 nan 0.000 0.482 91 V N 2.218 122.145 119.914 0.023 0.000 2.380 91 V HA 0.216 4.336 4.120 0.000 0.000 0.268 91 V C 0.064 176.213 176.094 0.093 0.000 1.008 91 V CA -0.651 61.670 62.300 0.035 0.000 0.823 91 V CB 1.197 33.012 31.823 -0.013 0.000 1.053 91 V HN 0.739 nan 8.190 nan 0.000 0.446 92 V N 1.268 121.242 119.914 0.100 0.000 2.221 92 V HA 0.356 4.476 4.120 0.000 0.000 0.258 92 V C 0.579 176.775 176.094 0.170 0.000 1.179 92 V CA -0.523 61.854 62.300 0.129 0.000 1.022 92 V CB -0.126 31.750 31.823 0.089 0.000 1.228 92 V HN 0.862 nan 8.190 nan 0.000 0.487 93 H N 3.260 122.403 119.070 0.120 0.000 2.899 93 H HA 0.279 4.835 4.556 0.000 0.000 0.303 93 H C -0.092 175.308 175.328 0.121 0.000 1.042 93 H CA 0.439 56.570 56.048 0.138 0.000 1.479 93 H CB 1.278 31.181 29.762 0.235 0.000 1.493 93 H HN 0.624 nan 8.280 nan 0.000 0.534 94 S N 6.368 121.943 115.700 -0.208 0.000 2.941 94 S HA 0.224 4.695 4.470 0.000 0.000 0.248 94 S C 0.095 174.543 174.600 -0.254 0.000 0.962 94 S CA -0.456 57.630 58.200 -0.191 0.000 1.092 94 S CB 0.002 63.190 63.200 -0.020 0.000 1.113 94 S HN 0.575 nan 8.310 nan 0.000 0.512 95 I N 2.624 122.842 120.570 -0.587 0.000 2.325 95 I HA 0.565 4.736 4.170 0.000 0.000 0.291 95 I C 0.478 176.475 176.117 -0.201 0.000 1.019 95 I CA 0.055 61.169 61.300 -0.310 0.000 1.302 95 I CB 1.154 39.085 38.000 -0.116 0.000 1.401 95 I HN 0.389 nan 8.210 nan 0.000 0.485 96 G N 6.317 115.110 108.800 -0.012 0.000 2.702 96 G HA2 0.576 4.537 3.960 0.000 0.000 0.296 96 G HA3 0.576 4.537 3.960 0.000 0.000 0.296 96 G C -1.878 173.112 174.900 0.149 0.000 1.463 96 G CA -0.375 44.772 45.100 0.078 0.000 0.890 96 G HN 0.428 nan 8.290 nan 0.000 0.534 97 F N 1.187 121.127 119.950 -0.017 0.000 2.746 97 F HA 0.791 5.318 4.527 0.000 0.000 0.311 97 F C -1.519 174.263 175.800 -0.029 0.000 1.135 97 F CA -1.087 56.882 58.000 -0.052 0.000 0.954 97 F CB 1.906 40.839 39.000 -0.112 0.000 1.276 97 F HN 0.761 nan 8.300 nan 0.000 0.440 98 M N 7.382 125.944 119.600 -1.729 0.000 2.331 98 M HA 0.391 4.872 4.480 0.000 0.000 0.249 98 M C -3.067 172.559 176.300 -1.123 0.000 1.010 98 M CA -1.212 53.338 55.300 -1.250 0.000 0.939 98 M CB 2.253 34.561 32.600 -0.487 0.000 2.126 98 M HN 0.365 nan 8.290 nan 0.000 0.472 99 P HA -0.041 nan 4.420 nan 0.000 0.264 99 P C -0.430 176.790 177.300 -0.132 0.000 1.183 99 P CA 0.372 63.340 63.100 -0.220 0.000 0.763 99 P CB 0.390 32.069 31.700 -0.036 0.000 0.807 100 Q N 1.472 121.242 119.800 -0.049 0.000 2.633 100 Q HA -0.109 4.232 4.340 0.000 0.000 0.214 100 Q C 0.831 176.833 176.000 0.003 0.000 0.951 100 Q CA 1.493 57.281 55.803 -0.026 0.000 1.017 100 Q CB -0.904 27.833 28.738 -0.002 0.000 1.014 100 Q HN 0.553 nan 8.270 nan 0.000 0.591 101 T N -6.327 108.233 114.554 0.010 0.000 3.018 101 T HA 0.228 4.578 4.350 0.000 0.000 0.246 101 T C 1.534 176.303 174.700 0.114 0.000 1.026 101 T CA 0.311 62.439 62.100 0.047 0.000 1.081 101 T CB 0.171 69.057 68.868 0.030 0.000 0.970 101 T HN 0.294 nan 8.240 nan 0.000 0.475 102 G N 0.900 109.778 108.800 0.130 0.000 3.088 102 G HA2 0.330 4.290 3.960 0.000 0.000 0.217 102 G HA3 0.330 4.290 3.960 0.000 0.000 0.217 102 G C 0.730 175.760 174.900 0.217 0.000 1.159 102 G CA -0.335 44.992 45.100 0.378 0.000 0.760 102 G HN 0.205 nan 8.290 nan 0.000 0.550 103 M N 0.466 120.102 119.600 0.060 0.000 1.747 103 M HA 0.294 4.774 4.480 0.000 0.000 0.133 103 M C 2.061 178.354 176.300 -0.011 0.000 1.070 103 M CA 0.778 56.058 55.300 -0.034 0.000 0.856 103 M CB -0.405 32.161 32.600 -0.058 0.000 0.861 103 M HN 0.076 nan 8.290 nan 0.000 0.451 104 G N -0.204 108.574 108.800 -0.037 0.000 2.564 104 G HA2 -0.015 3.945 3.960 0.000 0.000 0.212 104 G HA3 -0.015 3.945 3.960 0.000 0.000 0.212 104 G C 1.414 176.317 174.900 0.005 0.000 1.199 104 G CA 0.275 45.363 45.100 -0.020 0.000 0.832 104 G HN 0.618 nan 8.290 nan 0.000 0.565 105 I N 1.748 122.320 120.570 0.003 0.000 2.130 105 I HA -0.227 3.943 4.170 0.000 0.000 0.241 105 I C 0.478 176.613 176.117 0.030 0.000 1.023 105 I CA 1.608 62.917 61.300 0.014 0.000 1.293 105 I CB -0.727 37.278 38.000 0.009 0.000 1.001 105 I HN 0.161 nan 8.210 nan 0.000 0.407 106 N N 2.131 120.854 118.700 0.038 0.000 2.415 106 N HA 0.251 4.992 4.740 0.000 0.000 0.246 106 N C -2.533 173.030 175.510 0.090 0.000 1.078 106 N CA -1.423 51.663 53.050 0.061 0.000 0.942 106 N CB 0.647 39.171 38.487 0.061 0.000 1.140 106 N HN 0.069 nan 8.380 nan 0.000 0.501 107 P HA -0.144 nan 4.420 nan 0.000 0.263 107 P C 0.442 177.851 177.300 0.181 0.000 1.162 107 P CA 0.159 63.331 63.100 0.120 0.000 0.758 107 P CB 0.224 31.998 31.700 0.122 0.000 0.773 108 F N 3.832 123.739 119.950 -0.071 0.000 2.082 108 F HA -0.274 4.253 4.527 0.000 0.000 0.298 108 F C 1.580 177.378 175.800 -0.003 0.000 1.091 108 F CA 1.939 59.817 58.000 -0.202 0.000 1.230 108 F CB -0.713 37.977 39.000 -0.517 0.000 0.983 108 F HN 0.254 nan 8.300 nan 0.000 0.485 109 F N -0.055 119.928 119.950 0.056 0.000 2.664 109 F HA 0.058 4.585 4.527 0.000 0.000 0.296 109 F C 2.002 177.814 175.800 0.021 0.000 1.125 109 F CA 0.645 58.619 58.000 -0.043 0.000 1.444 109 F CB -0.922 38.070 39.000 -0.013 0.000 1.114 109 F HN -0.124 nan 8.300 nan 0.000 0.576 110 D N 0.349 120.884 120.400 0.224 0.000 2.384 110 D HA 0.030 4.670 4.640 0.000 0.000 0.222 110 D C 0.874 177.242 176.300 0.114 0.000 0.976 110 D CA 0.517 54.604 54.000 0.144 0.000 0.915 110 D CB -0.048 40.821 40.800 0.114 0.000 0.896 110 D HN 0.149 nan 8.370 nan 0.000 0.523 111 A N 0.455 123.356 122.820 0.135 0.000 2.299 111 A HA 0.677 4.997 4.320 0.000 0.000 0.332 111 A C -2.093 175.513 177.584 0.036 0.000 1.131 111 A CA -0.970 51.115 52.037 0.081 0.000 0.844 111 A CB 0.994 20.049 19.000 0.091 0.000 1.251 111 A HN -0.026 nan 8.150 nan 0.000 0.486 112 P HA 0.362 nan 4.420 nan 0.000 0.330 112 P C -0.038 177.193 177.300 -0.116 0.000 1.274 112 P CA -0.326 62.756 63.100 -0.030 0.000 0.802 112 P CB 0.829 32.524 31.700 -0.008 0.000 1.384 113 Y N 0.349 120.539 120.300 -0.183 0.000 2.109 113 Y HA -0.041 4.509 4.550 0.000 0.000 0.281 113 Y C 2.723 178.514 175.900 -0.182 0.000 1.113 113 Y CA 2.314 60.280 58.100 -0.224 0.000 1.098 113 Y CB -1.384 36.981 38.460 -0.157 0.000 0.996 113 Y HN 0.495 nan 8.280 nan 0.000 0.485 114 A N 0.579 123.344 122.820 -0.092 0.000 1.827 114 A HA -0.430 3.890 4.320 0.000 0.000 0.262 114 A C 2.079 179.553 177.584 -0.184 0.000 2.408 114 A CA 2.858 54.831 52.037 -0.106 0.000 0.827 114 A CB -1.519 17.457 19.000 -0.041 0.000 0.840 114 A HN 0.622 nan 8.150 nan 0.000 0.513 115 D N -1.076 119.216 120.400 -0.181 0.000 2.117 115 D HA -0.055 4.585 4.640 0.000 0.000 0.197 115 D C 2.147 178.286 176.300 -0.268 0.000 0.987 115 D CA 1.553 55.450 54.000 -0.171 0.000 0.829 115 D CB -0.415 40.308 40.800 -0.129 0.000 0.961 115 D HN 0.304 nan 8.370 nan 0.000 0.460 116 V N 1.387 121.033 119.914 -0.447 0.000 2.307 116 V HA -0.218 3.902 4.120 0.000 0.000 0.245 116 V C 2.522 178.337 176.094 -0.466 0.000 1.045 116 V CA 1.847 63.827 62.300 -0.533 0.000 1.024 116 V CB -0.653 30.633 31.823 -0.896 0.000 0.651 116 V HN 0.159 nan 8.190 nan 0.000 0.449 117 S N 0.303 115.598 115.700 -0.674 0.000 2.383 117 S HA -0.288 4.183 4.470 0.000 0.000 0.229 117 S C 1.951 176.454 174.600 -0.162 0.000 1.030 117 S CA 1.860 59.756 58.200 -0.507 0.000 1.002 117 S CB -0.397 62.438 63.200 -0.607 0.000 0.829 117 S HN 0.672 nan 8.310 nan 0.000 0.467 118 K N 1.616 121.934 120.400 -0.137 0.000 2.217 118 K HA -0.018 4.302 4.320 0.000 0.000 0.202 118 K C 2.121 178.764 176.600 0.073 0.000 1.051 118 K CA 1.144 57.430 56.287 -0.002 0.000 0.952 118 K CB -0.460 32.034 32.500 -0.010 0.000 0.736 118 K HN 0.410 nan 8.250 nan 0.000 0.453 119 G N 1.077 109.861 108.800 -0.026 0.000 2.459 119 G HA2 -0.085 3.875 3.960 0.000 0.000 0.213 119 G HA3 -0.085 3.875 3.960 0.000 0.000 0.213 119 G C 1.482 176.422 174.900 0.068 0.000 1.155 119 G CA 0.091 45.173 45.100 -0.029 0.000 0.811 119 G HN 0.179 nan 8.290 nan 0.000 0.534 120 I N 0.353 120.948 120.570 0.041 0.000 2.194 120 I HA -0.301 3.869 4.170 0.000 0.000 0.246 120 I C 2.404 178.650 176.117 0.215 0.000 1.093 120 I CA 1.528 62.887 61.300 0.098 0.000 1.355 120 I CB -0.368 37.654 38.000 0.037 0.000 1.046 120 I HN 0.251 nan 8.210 nan 0.000 0.413 121 H N 0.027 119.183 119.070 0.142 0.000 2.472 121 H HA -0.217 4.339 4.556 0.000 0.000 0.296 121 H C 1.654 177.144 175.328 0.270 0.000 1.120 121 H CA 1.921 58.111 56.048 0.236 0.000 1.250 121 H CB 0.210 30.067 29.762 0.157 0.000 1.366 121 H HN 0.301 nan 8.280 nan 0.000 0.524 122 I N -2.139 118.651 120.570 0.366 0.000 3.718 122 I HA 0.003 4.173 4.170 0.000 0.000 0.297 122 I C 1.930 178.220 176.117 0.289 0.000 1.220 122 I CA 0.184 61.676 61.300 0.319 0.000 1.381 122 I CB 0.144 38.308 38.000 0.273 0.000 1.238 122 I HN -0.009 nan 8.210 nan 0.000 0.448 123 S N 1.197 117.034 115.700 0.228 0.000 2.211 123 S HA 0.185 4.655 4.470 0.000 0.000 0.158 123 S C 1.998 176.725 174.600 0.211 0.000 1.361 123 S CA 0.581 58.891 58.200 0.183 0.000 2.285 123 S CB -0.804 62.461 63.200 0.109 0.000 0.432 123 S HN 0.375 nan 8.310 nan 0.000 0.351 124 A N 0.872 123.795 122.820 0.172 0.000 2.021 124 A HA -0.178 4.142 4.320 0.000 0.000 0.206 124 A C 1.802 179.500 177.584 0.191 0.000 1.210 124 A CA 2.237 54.375 52.037 0.168 0.000 0.733 124 A CB -1.799 17.290 19.000 0.148 0.000 0.839 124 A HN 0.669 nan 8.150 nan 0.000 0.495 125 Y N 0.840 121.169 120.300 0.048 0.000 2.100 125 Y HA -0.370 4.180 4.550 0.000 0.000 0.267 125 Y C 2.869 178.789 175.900 0.033 0.000 1.250 125 Y CA 2.456 60.555 58.100 -0.001 0.000 1.105 125 Y CB -0.968 37.421 38.460 -0.118 0.000 0.924 125 Y HN 0.401 nan 8.280 nan 0.000 0.508 126 S N -1.000 114.763 115.700 0.106 0.000 2.425 126 S HA -0.432 4.039 4.470 0.000 0.000 0.256 126 S C 1.845 176.380 174.600 -0.109 0.000 1.101 126 S CA 2.080 60.325 58.200 0.074 0.000 1.188 126 S CB -1.261 62.123 63.200 0.306 0.000 1.085 126 S HN 0.695 nan 8.310 nan 0.000 0.439 127 Y N 1.635 121.762 120.300 -0.289 0.000 2.283 127 Y HA -0.047 4.503 4.550 0.000 0.000 0.285 127 Y C 1.690 177.406 175.900 -0.306 0.000 1.176 127 Y CA 1.030 58.875 58.100 -0.426 0.000 1.229 127 Y CB -0.559 37.718 38.460 -0.305 0.000 0.975 127 Y HN 0.340 nan 8.280 nan 0.000 0.537 128 A N -0.948 121.716 122.820 -0.260 0.000 3.197 128 A HA 0.477 4.798 4.320 0.000 0.000 0.263 128 A C 1.104 178.394 177.584 -0.491 0.000 1.524 128 A CA 0.572 52.388 52.037 -0.369 0.000 1.176 128 A CB -0.810 17.963 19.000 -0.378 0.000 1.096 128 A HN 0.443 nan 8.150 nan 0.000 0.655 129 S N -0.951 114.533 115.700 -0.360 0.000 5.084 129 S HA 0.011 4.482 4.470 0.000 0.000 0.156 129 S C 1.559 176.051 174.600 -0.181 0.000 1.073 129 S CA 0.668 58.720 58.200 -0.247 0.000 1.336 129 S CB -0.711 62.387 63.200 -0.170 0.000 1.919 129 S HN 0.239 nan 8.310 nan 0.000 0.624 130 M N 2.598 122.096 119.600 -0.169 0.000 2.337 130 M HA -0.019 4.462 4.480 0.000 0.000 0.261 130 M C 2.379 178.553 176.300 -0.210 0.000 1.067 130 M CA 1.607 56.824 55.300 -0.139 0.000 1.074 130 M CB -0.866 31.670 32.600 -0.107 0.000 1.395 130 M HN 0.666 nan 8.290 nan 0.000 0.431 131 A N 2.263 124.899 122.820 -0.306 0.000 1.829 131 A HA -0.255 4.066 4.320 0.000 0.000 0.216 131 A C 2.140 179.569 177.584 -0.258 0.000 1.207 131 A CA 2.428 54.263 52.037 -0.337 0.000 0.622 131 A CB -0.905 17.868 19.000 -0.379 0.000 0.846 131 A HN 0.608 nan 8.150 nan 0.000 0.447 132 K N -0.259 120.015 120.400 -0.211 0.000 2.059 132 K HA -0.134 4.186 4.320 0.000 0.000 0.212 132 K C 2.093 178.610 176.600 -0.138 0.000 1.050 132 K CA 1.903 58.092 56.287 -0.163 0.000 0.927 132 K CB -0.738 31.697 32.500 -0.108 0.000 0.714 132 K HN 0.348 nan 8.250 nan 0.000 0.447 133 A N 2.100 124.853 122.820 -0.112 0.000 1.841 133 A HA -0.118 4.202 4.320 0.000 0.000 0.216 133 A C 2.310 179.843 177.584 -0.086 0.000 1.199 133 A CA 1.839 53.830 52.037 -0.077 0.000 0.621 133 A CB -0.890 18.079 19.000 -0.052 0.000 0.835 133 A HN 0.319 nan 8.150 nan 0.000 0.445 134 L N -0.670 120.490 121.223 -0.106 0.000 2.465 134 L HA -0.070 4.271 4.340 0.000 0.000 0.224 134 L C 2.190 178.980 176.870 -0.134 0.000 1.145 134 L CA -0.013 54.767 54.840 -0.099 0.000 0.834 134 L CB -0.432 41.572 42.059 -0.092 0.000 0.944 134 L HN 0.253 nan 8.230 nan 0.000 0.451 135 L N 0.678 121.772 121.223 -0.216 0.000 2.012 135 L HA -0.131 4.210 4.340 0.000 0.000 0.210 135 L C -0.341 176.373 176.870 -0.261 0.000 1.073 135 L CA 2.182 56.803 54.840 -0.365 0.000 0.748 135 L CB -1.493 40.163 42.059 -0.672 0.000 0.891 135 L HN 0.222 nan 8.230 nan 0.000 0.431 136 P HA 0.031 nan 4.420 nan 0.000 0.257 136 P C 0.640 177.979 177.300 0.065 0.000 1.325 136 P CA 0.620 63.797 63.100 0.129 0.000 0.850 136 P CB -0.106 31.685 31.700 0.152 0.000 1.324 137 I N -5.534 115.041 120.570 0.008 0.000 3.927 137 I HA 0.405 4.575 4.170 0.000 0.000 0.332 137 I C 0.552 176.670 176.117 0.001 0.000 1.485 137 I CA -0.289 61.015 61.300 0.006 0.000 1.131 137 I CB -0.125 37.870 38.000 -0.008 0.000 1.092 137 I HN -0.262 nan 8.210 nan 0.000 0.410 138 M N 1.313 120.918 119.600 0.009 0.000 2.578 138 M HA 0.465 4.945 4.480 0.000 0.000 0.321 138 M C -0.913 175.415 176.300 0.047 0.000 1.182 138 M CA -0.473 54.832 55.300 0.009 0.000 0.965 138 M CB 1.750 34.334 32.600 -0.027 0.000 1.694 138 M HN 0.102 nan 8.290 nan 0.000 0.461 139 N N 1.931 120.649 118.700 0.030 0.000 2.487 139 N HA 0.522 5.262 4.740 0.000 0.000 0.292 139 N C -2.629 172.901 175.510 0.032 0.000 1.108 139 N CA -1.403 51.665 53.050 0.030 0.000 0.956 139 N CB 0.046 38.540 38.487 0.012 0.000 1.176 139 N HN 0.231 nan 8.380 nan 0.000 0.484 140 P HA 0.100 nan 4.420 nan 0.000 0.269 140 P C 0.985 178.286 177.300 0.002 0.000 1.211 140 P CA 0.807 63.920 63.100 0.022 0.000 0.781 140 P CB 0.392 32.095 31.700 0.006 0.000 0.877 141 G N 0.507 109.304 108.800 -0.005 0.000 4.315 141 G HA2 -0.149 3.811 3.960 0.000 0.000 0.280 141 G HA3 -0.149 3.811 3.960 0.000 0.000 0.280 141 G C 0.578 175.470 174.900 -0.013 0.000 1.649 141 G CA 0.232 45.317 45.100 -0.026 0.000 1.108 141 G HN 0.918 nan 8.290 nan 0.000 0.667 142 G N 0.455 109.248 108.800 -0.011 0.000 2.956 142 G HA2 0.373 4.333 3.960 0.000 0.000 0.258 142 G HA3 0.373 4.333 3.960 0.000 0.000 0.258 142 G C 0.469 175.368 174.900 -0.002 0.000 0.437 142 G CA 1.730 46.826 45.100 -0.005 0.000 1.163 142 G HN 2.267 nan 8.290 nan 0.000 0.231 143 S N 0.943 116.645 115.700 0.003 0.000 2.634 143 S HA 0.784 5.254 4.470 0.000 0.000 0.296 143 S C -0.506 174.105 174.600 0.018 0.000 1.104 143 S CA -1.101 57.107 58.200 0.014 0.000 0.920 143 S CB 2.213 65.430 63.200 0.028 0.000 1.111 143 S HN 0.732 nan 8.310 nan 0.000 0.493 144 I N 1.613 122.203 120.570 0.034 0.000 2.418 144 I HA 0.644 4.815 4.170 0.000 0.000 0.287 144 I C -1.116 175.129 176.117 0.214 0.000 1.008 144 I CA -0.842 60.483 61.300 0.041 0.000 1.104 144 I CB 1.901 39.825 38.000 -0.125 0.000 1.264 144 I HN 0.592 nan 8.210 nan 0.000 0.438 145 V N 5.823 125.901 119.914 0.273 0.000 2.653 145 V HA 0.857 4.977 4.120 0.000 0.000 0.298 145 V C -0.672 175.592 176.094 0.284 0.000 1.097 145 V CA 0.045 62.499 62.300 0.256 0.000 0.908 145 V CB 1.615 33.518 31.823 0.134 0.000 1.024 145 V HN 0.755 nan 8.190 nan 0.000 0.435 146 G N 5.234 114.165 108.800 0.217 0.000 2.448 146 G HA2 0.605 4.565 3.960 0.000 0.000 0.324 146 G HA3 0.605 4.565 3.960 0.000 0.000 0.324 146 G C -0.647 174.312 174.900 0.098 0.000 1.203 146 G CA -1.037 44.243 45.100 0.300 0.000 0.954 146 G HN 1.015 nan 8.290 nan 0.000 0.480 147 M N 1.451 121.103 119.600 0.087 0.000 2.249 147 M HA 0.345 4.825 4.480 0.000 0.000 0.340 147 M C -0.544 175.794 176.300 0.062 0.000 1.166 147 M CA -0.624 54.710 55.300 0.057 0.000 1.115 147 M CB 0.892 33.528 32.600 0.059 0.000 1.606 147 M HN 0.515 nan 8.290 nan 0.000 0.448 148 D N 3.580 124.016 120.400 0.061 0.000 2.619 148 D HA 0.405 5.045 4.640 0.000 0.000 0.241 148 D C -2.172 174.234 176.300 0.177 0.000 1.087 148 D CA -0.372 53.687 54.000 0.097 0.000 0.851 148 D CB 0.850 41.667 40.800 0.029 0.000 1.474 148 D HN 0.414 nan 8.370 nan 0.000 0.478 149 F N 3.316 123.288 119.950 0.037 0.000 2.434 149 F HA 0.274 4.801 4.527 0.000 0.000 0.355 149 F C -0.243 175.557 175.800 -0.000 0.000 1.115 149 F CA -1.541 56.451 58.000 -0.014 0.000 1.010 149 F CB 0.673 39.624 39.000 -0.082 0.000 1.234 149 F HN 0.348 nan 8.300 nan 0.000 0.439 150 D N 8.090 128.830 120.400 0.566 0.000 4.812 150 D HA -0.134 4.506 4.640 0.000 0.000 0.206 150 D C -1.860 174.521 176.300 0.135 0.000 1.283 150 D CA 0.005 54.201 54.000 0.326 0.000 0.795 150 D CB 1.026 42.001 40.800 0.293 0.000 1.274 150 D HN 0.328 nan 8.370 nan 0.000 0.710 151 P HA -0.020 nan 4.420 nan 0.000 0.230 151 P C 1.438 178.722 177.300 -0.026 0.000 1.168 151 P CA 0.148 63.243 63.100 -0.010 0.000 0.793 151 P CB 0.251 31.968 31.700 0.028 0.000 0.851 152 S N -0.182 115.518 115.700 0.001 0.000 2.390 152 S HA -0.191 4.279 4.470 0.000 0.000 0.234 152 S C 1.158 175.731 174.600 -0.045 0.000 1.063 152 S CA 1.397 59.587 58.200 -0.015 0.000 1.108 152 S CB -0.737 62.456 63.200 -0.013 0.000 0.975 152 S HN 0.152 nan 8.310 nan 0.000 0.442 153 R N 0.829 121.294 120.500 -0.060 0.000 2.573 153 R HA 0.618 4.959 4.340 0.000 0.000 0.272 153 R C -0.234 175.995 176.300 -0.118 0.000 1.009 153 R CA -0.400 55.652 56.100 -0.081 0.000 1.059 153 R CB 0.398 30.654 30.300 -0.072 0.000 1.112 153 R HN 0.260 nan 8.270 nan 0.000 0.517 154 A N 3.357 126.093 122.820 -0.140 0.000 2.671 154 A HA 0.237 4.558 4.320 0.000 0.000 0.306 154 A C 0.401 177.864 177.584 -0.202 0.000 1.473 154 A CA -0.302 51.617 52.037 -0.197 0.000 1.155 154 A CB -0.471 18.393 19.000 -0.228 0.000 1.123 154 A HN 0.595 nan 8.150 nan 0.000 0.545 155 M N 5.440 124.907 119.600 -0.222 0.000 2.429 155 M HA 0.156 4.636 4.480 0.000 0.000 0.334 155 M C -2.081 174.103 176.300 -0.192 0.000 1.560 155 M CA -1.208 53.959 55.300 -0.222 0.000 1.291 155 M CB 0.080 32.450 32.600 -0.384 0.000 1.754 155 M HN 0.415 nan 8.290 nan 0.000 0.456 156 P HA 0.227 nan 4.420 nan 0.000 0.275 156 P C 0.293 177.546 177.300 -0.079 0.000 1.227 156 P CA 0.446 63.453 63.100 -0.156 0.000 0.781 156 P CB 1.515 33.134 31.700 -0.135 0.000 0.906 157 A N 2.069 124.847 122.820 -0.070 0.000 3.558 157 A HA -0.300 4.020 4.320 0.000 0.000 0.227 157 A C 1.244 178.827 177.584 -0.002 0.000 0.781 157 A CA 0.988 53.014 52.037 -0.018 0.000 1.717 157 A CB -2.993 16.020 19.000 0.022 0.000 0.951 157 A HN 0.492 nan 8.150 nan 0.000 0.682 158 Y N 1.111 121.303 120.300 -0.181 0.000 2.448 158 Y HA 0.031 4.581 4.550 0.000 0.000 0.289 158 Y C 1.740 177.533 175.900 -0.179 0.000 1.114 158 Y CA 1.270 59.249 58.100 -0.203 0.000 1.235 158 Y CB 0.073 38.329 38.460 -0.339 0.000 1.045 158 Y HN 0.606 nan 8.280 nan 0.000 0.554 159 N N -0.711 117.932 118.700 -0.095 0.000 1.268 159 N HA -0.414 4.326 4.740 0.000 0.000 0.142 159 N C 1.210 176.612 175.510 -0.180 0.000 0.425 159 N CA 2.445 55.346 53.050 -0.248 0.000 1.060 159 N CB -1.665 36.688 38.487 -0.223 0.000 1.440 159 N HN 0.492 nan 8.380 nan 0.000 0.445 160 W N 0.848 122.161 121.300 0.022 0.000 2.392 160 W HA 0.018 4.678 4.660 0.000 0.000 0.279 160 W C 2.005 178.509 176.519 -0.024 0.000 1.225 160 W CA 0.301 57.663 57.345 0.029 0.000 1.233 160 W CB -0.176 29.297 29.460 0.021 0.000 1.122 160 W HN 0.307 nan 8.180 nan 0.000 0.561 161 M N 0.503 120.174 119.600 0.117 0.000 3.310 161 M HA 0.193 4.673 4.480 0.000 0.000 0.233 161 M C 0.159 176.541 176.300 0.137 0.000 1.267 161 M CA 0.957 56.286 55.300 0.048 0.000 1.301 161 M CB -0.429 32.094 32.600 -0.129 0.000 1.186 161 M HN -0.194 nan 8.290 nan 0.000 0.515 162 T N -2.537 112.078 114.554 0.102 0.000 3.312 162 T HA 0.123 4.474 4.350 0.000 0.000 0.266 162 T C 1.011 175.734 174.700 0.039 0.000 0.849 162 T CA 0.195 62.312 62.100 0.028 0.000 0.897 162 T CB 0.148 68.963 68.868 -0.089 0.000 1.251 162 T HN 0.122 nan 8.240 nan 0.000 0.564 163 V N 2.044 122.010 119.914 0.086 0.000 2.488 163 V HA 0.103 4.223 4.120 0.000 0.000 0.246 163 V C 2.834 179.044 176.094 0.194 0.000 1.046 163 V CA 1.865 64.260 62.300 0.158 0.000 1.053 163 V CB -0.715 31.307 31.823 0.332 0.000 0.679 163 V HN 0.538 nan 8.190 nan 0.000 0.458 164 A N -0.447 122.488 122.820 0.191 0.000 1.930 164 A HA -0.137 4.183 4.320 0.000 0.000 0.217 164 A C 2.252 179.912 177.584 0.126 0.000 1.175 164 A CA 1.292 53.420 52.037 0.151 0.000 0.627 164 A CB -0.331 18.741 19.000 0.120 0.000 0.815 164 A HN 0.335 nan 8.150 nan 0.000 0.443 165 K N 0.013 120.483 120.400 0.116 0.000 2.057 165 K HA -0.077 4.243 4.320 0.000 0.000 0.207 165 K C 2.300 178.951 176.600 0.084 0.000 1.049 165 K CA 1.425 57.773 56.287 0.102 0.000 0.931 165 K CB -0.815 31.746 32.500 0.101 0.000 0.714 165 K HN 0.449 nan 8.250 nan 0.000 0.440 166 S N 0.328 116.076 115.700 0.080 0.000 2.419 166 S HA -0.073 4.398 4.470 0.000 0.000 0.233 166 S C 1.821 176.475 174.600 0.090 0.000 1.016 166 S CA 1.180 59.424 58.200 0.074 0.000 0.974 166 S CB -0.013 63.229 63.200 0.069 0.000 0.786 166 S HN 0.342 nan 8.310 nan 0.000 0.492 167 A N 0.997 123.881 122.820 0.106 0.000 1.975 167 A HA 0.213 4.533 4.320 0.000 0.000 0.215 167 A C 1.976 179.622 177.584 0.104 0.000 1.170 167 A CA 0.889 52.995 52.037 0.115 0.000 0.656 167 A CB -0.656 18.422 19.000 0.130 0.000 0.821 167 A HN 0.523 nan 8.150 nan 0.000 0.449 168 L N 0.808 122.084 121.223 0.089 0.000 2.012 168 L HA -0.184 4.156 4.340 0.000 0.000 0.210 168 L C 2.029 178.901 176.870 0.004 0.000 1.073 168 L CA 2.372 57.245 54.840 0.054 0.000 0.748 168 L CB -1.146 40.940 42.059 0.044 0.000 0.891 168 L HN 0.542 nan 8.230 nan 0.000 0.431 169 E N -0.787 119.420 120.200 0.012 0.000 2.035 169 E HA -0.282 4.068 4.350 0.000 0.000 0.204 169 E C 2.237 178.868 176.600 0.053 0.000 1.025 169 E CA 1.784 58.186 56.400 0.003 0.000 0.835 169 E CB -0.491 29.223 29.700 0.025 0.000 0.764 169 E HN 0.505 nan 8.360 nan 0.000 0.457 170 S N 0.016 115.776 115.700 0.101 0.000 2.400 170 S HA -0.129 4.341 4.470 0.000 0.000 0.232 170 S C 1.998 176.767 174.600 0.282 0.000 1.025 170 S CA 0.762 59.066 58.200 0.174 0.000 0.993 170 S CB -0.006 63.308 63.200 0.190 0.000 0.808 170 S HN 0.056 nan 8.310 nan 0.000 0.478 171 V N 2.183 122.227 119.914 0.217 0.000 2.871 171 V HA -0.062 4.058 4.120 0.000 0.000 0.256 171 V C 1.922 178.194 176.094 0.296 0.000 1.082 171 V CA 1.667 64.112 62.300 0.243 0.000 1.105 171 V CB -0.816 31.091 31.823 0.140 0.000 0.713 171 V HN 0.735 nan 8.190 nan 0.000 0.473 172 N N -0.041 118.796 118.700 0.228 0.000 2.494 172 N HA -0.088 4.652 4.740 0.000 0.000 0.182 172 N C 1.862 177.500 175.510 0.214 0.000 1.076 172 N CA 0.746 53.968 53.050 0.286 0.000 0.908 172 N CB -0.054 38.367 38.487 -0.111 0.000 0.967 172 N HN 0.300 nan 8.380 nan 0.000 0.449 173 R N -0.879 119.715 120.500 0.157 0.000 2.100 173 R HA 0.061 4.402 4.340 0.000 0.000 0.220 173 R C 1.045 177.336 176.300 -0.015 0.000 1.091 173 R CA 0.811 56.927 56.100 0.027 0.000 0.986 173 R CB -0.246 30.002 30.300 -0.086 0.000 0.888 173 R HN 0.308 nan 8.270 nan 0.000 0.444 174 F N 0.285 120.264 119.950 0.048 0.000 2.206 174 F HA -0.103 4.425 4.527 0.000 0.000 0.298 174 F C 2.235 178.050 175.800 0.025 0.000 1.090 174 F CA 0.733 58.754 58.000 0.034 0.000 1.323 174 F CB -0.306 38.712 39.000 0.030 0.000 1.028 174 F HN -0.262 nan 8.300 nan 0.000 0.492 175 V N -0.270 119.768 119.914 0.207 0.000 3.141 175 V HA -0.146 3.974 4.120 0.000 0.000 0.265 175 V C 2.267 178.400 176.094 0.065 0.000 1.126 175 V CA 1.284 63.629 62.300 0.076 0.000 1.141 175 V CB -1.437 30.382 31.823 -0.007 0.000 0.743 175 V HN 0.336 nan 8.190 nan 0.000 0.492 176 A N 1.386 124.258 122.820 0.087 0.000 2.119 176 A HA -0.070 4.250 4.320 0.000 0.000 0.216 176 A C 2.372 179.979 177.584 0.039 0.000 1.152 176 A CA 1.234 53.303 52.037 0.054 0.000 0.708 176 A CB -0.171 18.848 19.000 0.031 0.000 0.805 176 A HN 0.703 nan 8.150 nan 0.000 0.460 177 R N -0.952 119.577 120.500 0.049 0.000 2.164 177 R HA 0.256 4.596 4.340 0.000 0.000 0.198 177 R C 0.971 177.321 176.300 0.083 0.000 1.028 177 R CA 0.500 56.629 56.100 0.050 0.000 1.083 177 R CB -0.320 29.997 30.300 0.028 0.000 1.026 177 R HN 0.305 nan 8.270 nan 0.000 0.514 178 E N 0.617 120.876 120.200 0.098 0.000 2.424 178 E HA 0.170 4.520 4.350 0.000 0.000 0.237 178 E C -0.110 176.557 176.600 0.112 0.000 1.381 178 E CA 0.137 56.605 56.400 0.114 0.000 1.587 178 E CB 0.526 30.280 29.700 0.089 0.000 1.398 178 E HN 0.540 nan 8.360 nan 0.000 0.439 179 A N -1.168 121.740 122.820 0.146 0.000 2.011 179 A HA 0.157 4.477 4.320 0.000 0.000 0.170 179 A C 1.837 179.546 177.584 0.207 0.000 1.938 179 A CA 0.303 52.425 52.037 0.143 0.000 1.498 179 A CB -0.380 18.605 19.000 -0.024 0.000 1.619 179 A HN 0.385 nan 8.150 nan 0.000 0.343 180 G N 0.715 109.588 108.800 0.121 0.000 2.479 180 G HA2 -0.188 3.772 3.960 0.000 0.000 0.220 180 G HA3 -0.188 3.772 3.960 0.000 0.000 0.220 180 G C 1.410 176.351 174.900 0.068 0.000 1.115 180 G CA 1.372 46.518 45.100 0.077 0.000 0.757 180 G HN 0.510 nan 8.290 nan 0.000 0.560 181 K N -0.806 119.644 120.400 0.084 0.000 2.103 181 K HA 0.004 4.325 4.320 0.000 0.000 0.204 181 K C 1.793 178.350 176.600 -0.072 0.000 1.052 181 K CA 0.643 56.920 56.287 -0.016 0.000 0.945 181 K CB -0.154 32.308 32.500 -0.064 0.000 0.722 181 K HN 0.415 nan 8.250 nan 0.000 0.443 182 Y N 0.343 120.634 120.300 -0.014 0.000 2.632 182 Y HA 0.009 4.560 4.550 0.000 0.000 0.301 182 Y C 1.493 177.382 175.900 -0.019 0.000 1.172 182 Y CA 0.765 58.854 58.100 -0.018 0.000 1.328 182 Y CB -0.065 38.382 38.460 -0.022 0.000 1.016 182 Y HN 0.255 nan 8.280 nan 0.000 0.529 183 G N 0.136 108.993 108.800 0.095 0.000 2.180 183 G HA2 -0.303 3.657 3.960 0.000 0.000 0.263 183 G HA3 -0.303 3.657 3.960 0.000 0.000 0.263 183 G C 0.173 175.106 174.900 0.055 0.000 0.989 183 G CA 0.418 45.546 45.100 0.047 0.000 0.692 183 G HN 0.185 nan 8.290 nan 0.000 0.526 184 V N -0.565 119.404 119.914 0.091 0.000 2.904 184 V HA 0.669 4.789 4.120 0.000 0.000 0.305 184 V C 0.894 177.006 176.094 0.031 0.000 1.067 184 V CA -0.449 61.882 62.300 0.052 0.000 1.044 184 V CB 1.625 33.469 31.823 0.034 0.000 1.050 184 V HN 0.385 nan 8.190 nan 0.000 0.475 185 R N 1.304 121.814 120.500 0.016 0.000 2.637 185 R HA 0.617 4.957 4.340 0.000 0.000 0.291 185 R C -0.702 175.619 176.300 0.035 0.000 0.963 185 R CA -0.143 55.971 56.100 0.023 0.000 0.901 185 R CB 1.890 32.201 30.300 0.017 0.000 1.160 185 R HN 0.883 nan 8.270 nan 0.000 0.457 186 S N 2.666 118.405 115.700 0.065 0.000 2.745 186 S HA 0.530 5.000 4.470 0.000 0.000 0.283 186 S C -1.014 173.679 174.600 0.154 0.000 1.170 186 S CA -0.995 57.295 58.200 0.150 0.000 1.119 186 S CB 0.585 63.868 63.200 0.138 0.000 1.035 186 S HN 0.525 nan 8.310 nan 0.000 0.483 187 N N 2.275 121.051 118.700 0.126 0.000 2.295 187 N HA 0.422 5.162 4.740 0.000 0.000 0.293 187 N C -1.621 173.885 175.510 -0.006 0.000 1.040 187 N CA -0.531 52.543 53.050 0.039 0.000 0.840 187 N CB 1.936 40.433 38.487 0.016 0.000 1.468 187 N HN 0.493 nan 8.380 nan 0.000 0.478 188 L N 1.792 122.965 121.223 -0.083 0.000 2.290 188 L HA 0.313 4.653 4.340 0.000 0.000 0.284 188 L C -0.284 176.509 176.870 -0.127 0.000 1.078 188 L CA -0.368 54.398 54.840 -0.123 0.000 0.815 188 L CB 1.188 43.142 42.059 -0.176 0.000 1.162 188 L HN 0.288 nan 8.230 nan 0.000 0.435 189 V N 5.181 125.052 119.914 -0.071 0.000 2.270 189 V HA 0.487 4.607 4.120 0.000 0.000 0.263 189 V C 0.486 176.564 176.094 -0.026 0.000 1.066 189 V CA -0.715 61.555 62.300 -0.050 0.000 0.857 189 V CB 0.632 32.468 31.823 0.021 0.000 1.099 189 V HN 0.844 nan 8.190 nan 0.000 0.476 190 A N 4.301 127.081 122.820 -0.068 0.000 2.362 190 A HA 0.842 5.163 4.320 0.000 0.000 0.276 190 A C 0.383 178.044 177.584 0.128 0.000 1.153 190 A CA 0.190 52.262 52.037 0.058 0.000 0.813 190 A CB 0.559 19.645 19.000 0.144 0.000 1.081 190 A HN 1.178 nan 8.150 nan 0.000 0.507 191 A N 2.147 124.976 122.820 0.016 0.000 2.469 191 A HA 0.818 5.138 4.320 0.000 0.000 0.299 191 A C 0.410 177.665 177.584 -0.548 0.000 1.098 191 A CA -0.119 51.873 52.037 -0.076 0.000 0.737 191 A CB 0.998 20.059 19.000 0.100 0.000 1.312 191 A HN 1.772 nan 8.150 nan 0.000 0.414 192 G N 0.765 109.047 108.800 -0.863 0.000 2.544 192 G HA2 0.470 4.430 3.960 0.000 0.000 0.242 192 G HA3 0.470 4.430 3.960 0.000 0.000 0.242 192 G C -1.910 172.385 174.900 -1.009 0.000 1.247 192 G CA -1.043 42.972 45.100 -1.808 0.000 0.840 192 G HN 0.544 nan 8.290 nan 0.000 0.578 193 P HA -0.056 nan 4.420 nan 0.000 0.208 193 P C 0.105 177.392 177.300 -0.021 0.000 1.341 193 P CA 0.079 62.977 63.100 -0.336 0.000 1.235 193 P CB -0.493 31.115 31.700 -0.154 0.000 1.764 194 I N 2.288 122.889 120.570 0.051 0.000 2.752 194 I HA 0.007 4.177 4.170 0.000 0.000 0.287 194 I C 1.545 177.677 176.117 0.024 0.000 1.188 194 I CA 0.107 61.438 61.300 0.052 0.000 1.427 194 I CB 0.103 38.105 38.000 0.005 0.000 1.365 194 I HN -0.047 nan 8.210 nan 0.000 0.585 195 R N 4.959 125.458 120.500 -0.001 0.000 2.351 195 R HA 0.189 4.529 4.340 0.000 0.000 0.321 195 R C -0.357 175.942 176.300 -0.002 0.000 1.182 195 R CA -0.074 56.029 56.100 0.005 0.000 1.011 195 R CB -0.493 29.803 30.300 -0.006 0.000 1.048 195 R HN 0.744 nan 8.270 nan 0.000 0.490 196 T N -1.042 113.523 114.554 0.019 0.000 2.949 196 T HA 0.257 4.607 4.350 0.000 0.000 0.287 196 T C 1.546 176.258 174.700 0.021 0.000 1.034 196 T CA -1.033 61.082 62.100 0.025 0.000 1.018 196 T CB 1.385 70.279 68.868 0.043 0.000 1.135 196 T HN 0.088 nan 8.240 nan 0.000 0.532 197 L N 0.552 121.786 121.223 0.018 0.000 2.129 197 L HA -0.133 4.207 4.340 0.000 0.000 0.212 197 L C 2.814 179.694 176.870 0.018 0.000 1.087 197 L CA 2.240 57.088 54.840 0.013 0.000 0.757 197 L CB -2.043 40.021 42.059 0.009 0.000 0.896 197 L HN 0.993 nan 8.230 nan 0.000 0.434 198 A N -0.426 122.409 122.820 0.025 0.000 1.835 198 A HA -0.228 4.093 4.320 0.000 0.000 0.215 198 A C 2.213 179.806 177.584 0.015 0.000 1.199 198 A CA 1.930 53.980 52.037 0.021 0.000 0.615 198 A CB -0.335 18.677 19.000 0.021 0.000 0.838 198 A HN 0.306 nan 8.150 nan 0.000 0.444 199 M N -0.534 119.082 119.600 0.027 0.000 2.099 199 M HA -0.061 4.419 4.480 0.000 0.000 0.262 199 M C 2.433 178.750 176.300 0.028 0.000 1.067 199 M CA 1.804 57.126 55.300 0.036 0.000 1.124 199 M CB -1.800 30.839 32.600 0.065 0.000 1.353 199 M HN 0.487 nan 8.290 nan 0.000 0.410 200 S N 0.300 116.014 115.700 0.022 0.000 2.420 200 S HA -0.099 4.371 4.470 0.000 0.000 0.237 200 S C 1.809 176.417 174.600 0.013 0.000 1.023 200 S CA 1.563 59.772 58.200 0.014 0.000 0.991 200 S CB -0.059 63.145 63.200 0.006 0.000 0.792 200 S HN 0.530 nan 8.310 nan 0.000 0.488 201 A N 0.329 123.157 122.820 0.013 0.000 2.115 201 A HA 0.394 4.714 4.320 0.000 0.000 0.211 201 A C 1.160 178.751 177.584 0.012 0.000 1.169 201 A CA -0.048 51.996 52.037 0.011 0.000 0.787 201 A CB 0.048 19.054 19.000 0.011 0.000 0.858 201 A HN 0.509 nan 8.150 nan 0.000 0.474 202 I N 1.038 121.615 120.570 0.012 0.000 3.539 202 I HA 0.076 4.246 4.170 0.000 0.000 0.297 202 I C 0.707 176.834 176.117 0.016 0.000 1.284 202 I CA 0.773 62.078 61.300 0.009 0.000 1.355 202 I CB -0.782 37.218 38.000 0.000 0.000 1.144 202 I HN 0.148 nan 8.210 nan 0.000 0.495 203 V N 0.166 120.089 119.914 0.016 0.000 4.905 203 V HA 0.086 4.206 4.120 0.000 0.000 0.134 203 V C 2.062 178.165 176.094 0.014 0.000 1.269 203 V CA 0.766 63.077 62.300 0.018 0.000 1.048 203 V CB -0.400 31.437 31.823 0.023 0.000 1.229 203 V HN 0.309 nan 8.190 nan 0.000 0.644 204 G N -0.294 108.514 108.800 0.013 0.000 2.537 204 G HA2 0.200 4.161 3.960 0.000 0.000 0.220 204 G HA3 0.200 4.161 3.960 0.000 0.000 0.220 204 G C 1.071 175.976 174.900 0.009 0.000 1.111 204 G CA 1.858 46.964 45.100 0.010 0.000 0.748 204 G HN 1.055 nan 8.290 nan 0.000 0.564 205 G N -1.349 107.457 108.800 0.010 0.000 4.212 205 G HA2 0.300 4.260 3.960 0.000 0.000 0.199 205 G HA3 0.300 4.260 3.960 0.000 0.000 0.199 205 G C 0.634 175.540 174.900 0.010 0.000 0.986 205 G CA 0.404 45.510 45.100 0.009 0.000 0.985 205 G HN 0.839 nan 8.290 nan 0.000 0.378 206 A N 0.419 123.246 122.820 0.011 0.000 3.168 206 A HA 0.775 5.095 4.320 0.000 0.000 0.260 206 A C 0.401 177.991 177.584 0.011 0.000 1.598 206 A CA 0.280 52.324 52.037 0.011 0.000 1.285 206 A CB -0.394 18.613 19.000 0.013 0.000 1.149 206 A HN 1.007 nan 8.150 nan 0.000 0.630 207 L N -1.570 119.660 121.223 0.011 0.000 5.779 207 L HA 0.164 4.504 4.340 0.000 0.000 0.585 207 L C 1.460 178.337 176.870 0.012 0.000 0.604 207 L CA 1.107 55.953 54.840 0.011 0.000 2.463 207 L CB -0.875 41.189 42.059 0.008 0.000 1.850 207 L HN 0.884 nan 8.230 nan 0.000 0.564 208 G N 0.615 109.422 108.800 0.012 0.000 4.674 208 G HA2 -0.486 3.474 3.960 0.000 0.000 0.322 208 G HA3 -0.486 3.474 3.960 0.000 0.000 0.322 208 G C 0.615 175.523 174.900 0.013 0.000 1.649 208 G CA 1.718 46.825 45.100 0.012 0.000 1.604 208 G HN 0.510 nan 8.290 nan 0.000 0.855 209 E N -2.431 117.777 120.200 0.013 0.000 3.934 209 E HA 0.456 4.806 4.350 0.000 0.000 0.107 209 E C 1.349 177.957 176.600 0.014 0.000 1.257 209 E CA 0.691 57.099 56.400 0.014 0.000 0.763 209 E CB -0.858 28.850 29.700 0.013 0.000 1.941 209 E HN 0.305 nan 8.360 nan 0.000 0.517 210 E N -0.600 119.608 120.200 0.014 0.000 4.430 210 E HA -0.431 3.920 4.350 0.000 0.000 0.191 210 E C 1.559 178.166 176.600 0.011 0.000 1.304 210 E CA 2.258 58.665 56.400 0.013 0.000 2.098 210 E CB -1.132 28.576 29.700 0.014 0.000 1.915 210 E HN 0.386 nan 8.360 nan 0.000 0.266 211 A N 0.404 123.230 122.820 0.011 0.000 1.968 211 A HA 0.062 4.382 4.320 0.000 0.000 0.217 211 A C 2.230 179.826 177.584 0.019 0.000 1.169 211 A CA 1.861 53.903 52.037 0.009 0.000 0.638 211 A CB -0.802 18.199 19.000 0.001 0.000 0.812 211 A HN 0.442 nan 8.150 nan 0.000 0.446 212 G N -0.020 108.791 108.800 0.018 0.000 2.552 212 G HA2 -0.065 3.896 3.960 0.000 0.000 0.216 212 G HA3 -0.065 3.896 3.960 0.000 0.000 0.216 212 G C 1.826 176.742 174.900 0.027 0.000 1.240 212 G CA 1.773 46.888 45.100 0.024 0.000 0.796 212 G HN 0.848 nan 8.290 nan 0.000 0.568 213 A N -0.028 122.806 122.820 0.022 0.000 1.958 213 A HA -0.206 4.114 4.320 0.000 0.000 0.221 213 A C 2.326 179.925 177.584 0.026 0.000 1.178 213 A CA 2.345 54.395 52.037 0.023 0.000 0.642 213 A CB -0.586 18.424 19.000 0.017 0.000 0.816 213 A HN 0.520 nan 8.150 nan 0.000 0.453 214 Q N -1.314 118.500 119.800 0.023 0.000 2.084 214 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 214 Q C 1.967 177.991 176.000 0.040 0.000 0.978 214 Q CA 1.710 57.527 55.803 0.023 0.000 0.844 214 Q CB -0.207 28.540 28.738 0.014 0.000 0.898 214 Q HN 0.656 nan 8.270 nan 0.000 0.426 215 I N 0.338 120.939 120.570 0.051 0.000 2.233 215 I HA -0.231 3.939 4.170 0.000 0.000 0.243 215 I C 2.144 178.304 176.117 0.072 0.000 1.093 215 I CA 1.522 62.868 61.300 0.076 0.000 1.380 215 I CB -0.128 37.924 38.000 0.088 0.000 1.067 215 I HN 0.198 nan 8.210 nan 0.000 0.413 216 Q N -0.327 119.507 119.800 0.057 0.000 2.226 216 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 216 Q C 2.094 178.129 176.000 0.058 0.000 0.975 216 Q CA 0.976 56.813 55.803 0.056 0.000 0.866 216 Q CB -0.189 28.576 28.738 0.044 0.000 0.915 216 Q HN 0.440 nan 8.270 nan 0.000 0.440 217 L N 0.309 121.562 121.223 0.050 0.000 2.042 217 L HA -0.164 4.176 4.340 0.000 0.000 0.210 217 L C 1.744 178.651 176.870 0.061 0.000 1.076 217 L CA 1.610 56.477 54.840 0.045 0.000 0.749 217 L CB -0.655 41.423 42.059 0.032 0.000 0.893 217 L HN 0.347 nan 8.230 nan 0.000 0.432 218 L N -0.668 120.600 121.223 0.075 0.000 2.567 218 L HA 0.043 4.383 4.340 0.000 0.000 0.225 218 L C 2.239 179.193 176.870 0.141 0.000 1.119 218 L CA 0.981 55.885 54.840 0.107 0.000 0.871 218 L CB -0.381 41.736 42.059 0.096 0.000 1.036 218 L HN 0.294 nan 8.230 nan 0.000 0.459 219 E N -0.810 119.459 120.200 0.116 0.000 2.140 219 E HA -0.134 4.216 4.350 0.000 0.000 0.191 219 E C 1.572 178.264 176.600 0.154 0.000 0.973 219 E CA 0.493 56.972 56.400 0.132 0.000 0.829 219 E CB 0.042 29.805 29.700 0.105 0.000 0.781 219 E HN 0.394 nan 8.360 nan 0.000 0.466 220 E N 1.997 122.266 120.200 0.114 0.000 2.153 220 E HA -0.147 4.204 4.350 0.000 0.000 0.194 220 E C 1.684 178.351 176.600 0.112 0.000 0.988 220 E CA 1.391 57.851 56.400 0.100 0.000 0.811 220 E CB -0.277 29.464 29.700 0.068 0.000 0.746 220 E HN 0.170 nan 8.360 nan 0.000 0.466 221 G N 1.446 110.319 108.800 0.121 0.000 2.813 221 G HA2 -0.305 3.655 3.960 0.000 0.000 0.208 221 G HA3 -0.305 3.655 3.960 0.000 0.000 0.208 221 G C 1.265 176.260 174.900 0.159 0.000 1.395 221 G CA 0.813 45.982 45.100 0.114 0.000 0.849 221 G HN 0.457 nan 8.290 nan 0.000 0.617 222 W N 1.542 122.814 121.300 -0.046 0.000 2.169 222 W HA -0.278 4.382 4.660 0.000 0.000 0.340 222 W C 2.106 178.604 176.519 -0.035 0.000 1.416 222 W CA 2.595 59.869 57.345 -0.117 0.000 1.473 222 W CB -0.525 28.787 29.460 -0.247 0.000 1.071 222 W HN 0.352 nan 8.180 nan 0.000 0.487 223 D N -1.088 119.508 120.400 0.327 0.000 2.087 223 D HA -0.253 4.388 4.640 0.000 0.000 0.192 223 D C 2.103 178.489 176.300 0.143 0.000 0.993 223 D CA 1.964 56.135 54.000 0.285 0.000 0.828 223 D CB -1.024 39.915 40.800 0.232 0.000 0.968 223 D HN 0.250 nan 8.370 nan 0.000 0.448 224 Q N -0.231 119.627 119.800 0.096 0.000 2.364 224 Q HA -0.076 4.264 4.340 0.000 0.000 0.209 224 Q C 1.714 177.714 176.000 -0.000 0.000 0.977 224 Q CA 0.827 56.656 55.803 0.044 0.000 0.885 224 Q CB 0.170 28.931 28.738 0.037 0.000 0.941 224 Q HN 0.069 nan 8.270 nan 0.000 0.464 225 R N -0.992 119.489 120.500 -0.031 0.000 2.334 225 R HA 0.269 4.609 4.340 0.000 0.000 0.212 225 R C -0.448 175.759 176.300 -0.156 0.000 0.897 225 R CA 0.238 56.271 56.100 -0.112 0.000 1.056 225 R CB 0.645 30.837 30.300 -0.180 0.000 1.046 225 R HN 0.050 nan 8.270 nan 0.000 0.513 226 A N 0.907 123.666 122.820 -0.101 0.000 2.301 226 A HA 0.385 4.705 4.320 0.000 0.000 0.298 226 A C -2.051 175.506 177.584 -0.045 0.000 1.185 226 A CA -1.531 50.447 52.037 -0.099 0.000 0.830 226 A CB 0.859 19.856 19.000 -0.005 0.000 1.112 226 A HN 0.018 nan 8.150 nan 0.000 0.508 227 P HA -0.133 nan 4.420 nan 0.000 0.213 227 P C 1.091 178.389 177.300 -0.004 0.000 1.170 227 P CA 1.225 64.300 63.100 -0.041 0.000 0.893 227 P CB -0.123 31.541 31.700 -0.060 0.000 0.784 228 I N -3.995 116.583 120.570 0.013 0.000 3.680 228 I HA 0.367 4.537 4.170 0.000 0.000 0.306 228 I C 0.890 177.050 176.117 0.073 0.000 1.260 228 I CA -0.450 60.873 61.300 0.039 0.000 1.201 228 I CB -1.360 36.666 38.000 0.044 0.000 1.009 228 I HN 0.017 nan 8.210 nan 0.000 0.467 229 G N 0.190 109.043 108.800 0.088 0.000 2.846 229 G HA2 -0.252 3.709 3.960 0.000 0.000 0.660 229 G HA3 -0.252 3.709 3.960 0.000 0.000 0.660 229 G C -0.968 174.101 174.900 0.281 0.000 1.464 229 G CA -0.130 45.056 45.100 0.143 0.000 0.891 229 G HN 0.692 nan 8.290 nan 0.000 0.552 230 W N 1.671 123.009 121.300 0.064 0.000 3.129 230 W HA 0.598 5.258 4.660 0.001 0.000 0.333 230 W C -1.017 175.540 176.519 0.063 0.000 1.141 230 W CA -0.868 56.536 57.345 0.099 0.000 1.224 230 W CB 1.781 31.381 29.460 0.235 0.000 1.393 230 W HN 0.834 nan 8.180 nan 0.000 0.499 231 N N 4.035 122.413 118.700 -0.536 0.000 2.404 231 N HA 0.410 5.150 4.740 0.000 0.000 0.297 231 N C 0.876 175.897 175.510 -0.815 0.000 1.163 231 N CA -0.309 52.464 53.050 -0.461 0.000 0.864 231 N CB 1.260 39.531 38.487 -0.361 0.000 1.247 231 N HN 0.377 nan 8.380 nan 0.000 0.510 232 M N -0.151 119.228 119.600 -0.369 0.000 2.410 232 M HA 0.383 4.864 4.480 0.000 0.000 0.376 232 M C -0.715 175.478 176.300 -0.179 0.000 1.051 232 M CA 0.112 55.258 55.300 -0.256 0.000 0.949 232 M CB 0.088 32.714 32.600 0.044 0.000 1.577 232 M HN 0.206 nan 8.290 nan 0.000 0.560 233 K N 2.353 122.637 120.400 -0.193 0.000 2.410 233 K HA 0.272 4.592 4.320 0.000 0.000 0.200 233 K C -0.285 176.210 176.600 -0.174 0.000 1.023 233 K CA 0.062 56.266 56.287 -0.139 0.000 1.149 233 K CB 0.258 32.697 32.500 -0.101 0.000 0.859 233 K HN 0.599 nan 8.250 nan 0.000 0.514 234 D N -1.544 118.703 120.400 -0.256 0.000 2.706 234 D HA 0.198 4.838 4.640 0.000 0.000 0.225 234 D C -0.900 175.176 176.300 -0.374 0.000 1.241 234 D CA -0.553 53.273 54.000 -0.290 0.000 0.784 234 D CB 1.530 42.197 40.800 -0.222 0.000 1.521 234 D HN -0.097 nan 8.370 nan 0.000 0.461 235 A N 1.796 124.367 122.820 -0.415 0.000 2.469 235 A HA 0.210 4.531 4.320 0.000 0.000 0.245 235 A C 1.585 179.059 177.584 -0.183 0.000 1.221 235 A CA 0.340 52.184 52.037 -0.321 0.000 0.946 235 A CB 0.152 18.957 19.000 -0.324 0.000 1.049 235 A HN 0.586 nan 8.150 nan 0.000 0.529 236 T N 2.102 116.562 114.554 -0.156 0.000 2.778 236 T HA -0.100 4.250 4.350 0.000 0.000 0.269 236 T C -0.159 174.531 174.700 -0.016 0.000 1.050 236 T CA 2.067 64.143 62.100 -0.040 0.000 1.137 236 T CB -0.679 68.181 68.868 -0.013 0.000 0.860 236 T HN 0.546 nan 8.240 nan 0.000 0.468 237 P HA 0.129 nan 4.420 nan 0.000 0.224 237 P C 1.561 178.896 177.300 0.058 0.000 1.157 237 P CA 0.548 63.653 63.100 0.009 0.000 0.799 237 P CB -0.049 31.648 31.700 -0.004 0.000 0.809 238 V N 0.882 120.831 119.914 0.058 0.000 2.453 238 V HA -0.133 3.987 4.120 0.000 0.000 0.247 238 V C 2.859 179.010 176.094 0.094 0.000 1.048 238 V CA 1.950 64.323 62.300 0.122 0.000 1.049 238 V CB -1.510 30.423 31.823 0.183 0.000 0.672 238 V HN 0.083 nan 8.190 nan 0.000 0.457 239 A N -0.238 122.625 122.820 0.072 0.000 1.898 239 A HA -0.204 4.116 4.320 0.000 0.000 0.216 239 A C 2.300 179.933 177.584 0.083 0.000 1.181 239 A CA 1.733 53.826 52.037 0.092 0.000 0.620 239 A CB -0.378 18.695 19.000 0.121 0.000 0.819 239 A HN 0.498 nan 8.150 nan 0.000 0.442 240 K N -0.784 119.659 120.400 0.072 0.000 2.009 240 K HA -0.123 4.197 4.320 0.000 0.000 0.210 240 K C 2.055 178.701 176.600 0.076 0.000 1.049 240 K CA 1.821 58.148 56.287 0.068 0.000 0.929 240 K CB -0.651 31.882 32.500 0.056 0.000 0.714 240 K HN 0.472 nan 8.250 nan 0.000 0.440 241 T N 1.435 116.039 114.554 0.084 0.000 2.802 241 T HA -0.124 4.226 4.350 0.000 0.000 0.269 241 T C 1.969 176.719 174.700 0.083 0.000 1.062 241 T CA 1.425 63.580 62.100 0.090 0.000 1.133 241 T CB -0.265 68.669 68.868 0.110 0.000 0.852 241 T HN 0.000 nan 8.240 nan 0.000 0.485 242 V N 0.675 120.638 119.914 0.081 0.000 2.453 242 V HA -0.153 3.967 4.120 0.000 0.000 0.247 242 V C 2.805 178.944 176.094 0.074 0.000 1.048 242 V CA 1.095 63.440 62.300 0.075 0.000 1.049 242 V CB -1.140 30.730 31.823 0.078 0.000 0.672 242 V HN 0.597 nan 8.190 nan 0.000 0.457 243 C N 1.313 120.658 119.300 0.076 0.000 2.413 243 C HA -0.088 4.372 4.460 0.000 0.000 0.278 243 C C 3.143 178.187 174.990 0.090 0.000 1.224 243 C CA 0.838 59.902 59.018 0.076 0.000 1.732 243 C CB -1.546 26.237 27.740 0.073 0.000 2.050 243 C HN 0.586 nan 8.230 nan 0.000 0.463 244 A N -0.216 122.669 122.820 0.108 0.000 2.131 244 A HA -0.074 4.247 4.320 0.000 0.000 0.220 244 A C 1.818 179.472 177.584 0.116 0.000 1.158 244 A CA 1.168 53.294 52.037 0.148 0.000 0.665 244 A CB -0.472 18.626 19.000 0.163 0.000 0.795 244 A HN 0.530 nan 8.150 nan 0.000 0.460 245 L N -0.940 120.333 121.223 0.084 0.000 2.612 245 L HA 0.278 4.618 4.340 0.000 0.000 0.230 245 L C 1.390 178.289 176.870 0.048 0.000 1.140 245 L CA 0.841 55.718 54.840 0.061 0.000 0.896 245 L CB -0.294 41.797 42.059 0.054 0.000 1.065 245 L HN 0.395 nan 8.230 nan 0.000 0.447 246 L N -2.539 118.715 121.223 0.050 0.000 2.624 246 L HA 0.204 4.544 4.340 0.000 0.000 0.222 246 L C 1.500 178.380 176.870 0.017 0.000 1.046 246 L CA 0.375 55.236 54.840 0.035 0.000 0.872 246 L CB -0.197 41.888 42.059 0.043 0.000 1.190 246 L HN 0.229 nan 8.230 nan 0.000 0.487 247 S N 0.126 115.849 115.700 0.039 0.000 2.650 247 S HA -0.056 4.414 4.470 0.000 0.000 0.251 247 S C 0.374 174.895 174.600 -0.132 0.000 1.325 247 S CA 0.156 58.366 58.200 0.016 0.000 0.967 247 S CB 0.101 63.401 63.200 0.167 0.000 1.000 247 S HN 0.291 nan 8.310 nan 0.000 0.584 248 D N -1.080 119.097 120.400 -0.373 0.000 2.325 248 D HA 0.161 4.801 4.640 0.000 0.000 0.225 248 D C 0.137 175.850 176.300 -0.978 0.000 1.096 248 D CA 0.026 53.646 54.000 -0.632 0.000 0.844 248 D CB -0.286 40.080 40.800 -0.723 0.000 0.925 248 D HN 0.652 nan 8.370 nan 0.000 0.513 249 W N 0.396 121.706 121.300 0.017 0.000 3.290 249 W HA 0.341 5.001 4.660 0.000 0.000 0.287 249 W C 0.046 176.575 176.519 0.018 0.000 1.288 249 W CA -0.374 56.981 57.345 0.017 0.000 1.725 249 W CB 0.453 29.923 29.460 0.017 0.000 1.103 249 W HN -0.101 nan 8.180 nan 0.000 0.670 250 L N 2.087 123.354 121.223 0.073 0.000 2.470 250 L HA 0.241 4.581 4.340 0.000 0.000 0.256 250 L C -1.494 175.371 176.870 -0.009 0.000 1.357 250 L CA -0.998 53.880 54.840 0.063 0.000 0.902 250 L CB 1.619 43.723 42.059 0.074 0.000 1.121 250 L HN -0.269 nan 8.230 nan 0.000 0.507 251 P HA 0.103 nan 4.420 nan 0.000 0.239 251 P C 0.642 177.923 177.300 -0.033 0.000 1.188 251 P CA 0.292 63.352 63.100 -0.066 0.000 0.794 251 P CB 0.789 32.420 31.700 -0.115 0.000 0.937 252 A N -0.527 122.287 122.820 -0.010 0.000 2.793 252 A HA 0.409 4.729 4.320 0.000 0.000 0.301 252 A C 0.289 177.873 177.584 0.001 0.000 1.172 252 A CA -0.119 51.915 52.037 -0.004 0.000 0.973 252 A CB -0.341 18.660 19.000 0.002 0.000 1.164 252 A HN 0.141 nan 8.150 nan 0.000 0.542 253 T N -0.469 114.085 114.554 0.001 0.000 2.876 253 T HA 0.660 5.010 4.350 0.000 0.000 0.289 253 T C -1.004 173.697 174.700 0.001 0.000 1.014 253 T CA -0.130 61.970 62.100 0.001 0.000 0.986 253 T CB 1.532 70.401 68.868 0.002 0.000 1.021 253 T HN 0.112 nan 8.240 nan 0.000 0.458 254 T N 2.220 116.773 114.554 -0.001 0.000 3.193 254 T HA 0.566 4.917 4.350 0.000 0.000 0.332 254 T C 0.352 175.051 174.700 -0.002 0.000 1.208 254 T CA 0.481 62.584 62.100 0.005 0.000 1.080 254 T CB 0.783 69.659 68.868 0.013 0.000 1.180 254 T HN 1.460 nan 8.240 nan 0.000 0.469 255 G N 3.226 112.032 108.800 0.010 0.000 2.212 255 G HA2 -0.141 3.819 3.960 0.000 0.000 0.255 255 G HA3 -0.141 3.819 3.960 0.000 0.000 0.255 255 G C -0.431 174.453 174.900 -0.026 0.000 1.062 255 G CA 0.062 45.163 45.100 0.002 0.000 0.815 255 G HN 0.685 nan 8.290 nan 0.000 0.497 256 D N -0.589 119.790 120.400 -0.035 0.000 2.340 256 D HA 0.688 5.329 4.640 0.000 0.000 0.243 256 D C 0.570 176.793 176.300 -0.127 0.000 0.988 256 D CA -0.492 53.467 54.000 -0.068 0.000 0.959 256 D CB 1.235 42.004 40.800 -0.051 0.000 1.226 256 D HN 0.176 nan 8.370 nan 0.000 0.509 257 I N 2.145 122.588 120.570 -0.212 0.000 2.382 257 I HA 0.283 4.453 4.170 0.000 0.000 0.285 257 I C -0.520 175.279 176.117 -0.530 0.000 1.007 257 I CA -0.793 60.258 61.300 -0.414 0.000 1.142 257 I CB 1.321 38.971 38.000 -0.584 0.000 1.289 257 I HN 0.075 nan 8.210 nan 0.000 0.453 258 I N 7.119 127.468 120.570 -0.368 0.000 2.315 258 I HA 0.213 4.384 4.170 0.000 0.000 0.291 258 I C -0.614 175.359 176.117 -0.241 0.000 1.006 258 I CA -0.345 60.828 61.300 -0.212 0.000 1.265 258 I CB 0.387 38.352 38.000 -0.059 0.000 1.387 258 I HN 0.236 nan 8.210 nan 0.000 0.475 259 Y N 5.514 125.853 120.300 0.065 0.000 2.385 259 Y HA 0.540 5.090 4.550 0.000 0.000 0.341 259 Y C 0.782 176.772 175.900 0.150 0.000 0.965 259 Y CA -0.842 57.314 58.100 0.094 0.000 1.180 259 Y CB 1.463 40.025 38.460 0.169 0.000 1.139 259 Y HN 0.640 nan 8.280 nan 0.000 0.502 260 A N 1.812 124.819 122.820 0.311 0.000 2.574 260 A HA 0.095 4.415 4.320 0.000 0.000 0.283 260 A C 1.282 179.103 177.584 0.396 0.000 1.270 260 A CA -0.079 52.140 52.037 0.303 0.000 0.945 260 A CB -0.318 18.836 19.000 0.257 0.000 1.127 260 A HN 0.763 nan 8.150 nan 0.000 0.522 261 D N -0.484 120.084 120.400 0.281 0.000 2.351 261 D HA 0.012 4.652 4.640 0.000 0.000 0.216 261 D C 1.190 177.563 176.300 0.122 0.000 0.968 261 D CA 1.165 55.198 54.000 0.056 0.000 0.899 261 D CB -0.471 40.461 40.800 0.219 0.000 0.907 261 D HN 0.976 nan 8.370 nan 0.000 0.514 262 G N -0.818 108.133 108.800 0.251 0.000 2.131 262 G HA2 0.019 3.979 3.960 0.000 0.000 0.201 262 G HA3 0.019 3.979 3.960 0.000 0.000 0.201 262 G C 0.990 175.892 174.900 0.002 0.000 1.000 262 G CA 0.235 45.475 45.100 0.233 0.000 0.680 262 G HN 1.230 nan 8.290 nan 0.000 0.514 263 G N -1.246 107.485 108.800 -0.115 0.000 2.147 263 G HA2 0.099 4.060 3.960 0.000 0.000 0.244 263 G HA3 0.099 4.060 3.960 0.000 0.000 0.244 263 G C 1.351 176.005 174.900 -0.410 0.000 1.005 263 G CA 1.270 46.203 45.100 -0.279 0.000 0.713 263 G HN 2.103 nan 8.290 nan 0.000 0.515 264 A N -0.160 122.340 122.820 -0.534 0.000 2.072 264 A HA 0.350 4.670 4.320 0.000 0.000 0.216 264 A C 1.699 178.820 177.584 -0.772 0.000 1.156 264 A CA 1.840 53.420 52.037 -0.761 0.000 0.701 264 A CB -0.419 17.748 19.000 -1.388 0.000 0.816 264 A HN 1.378 nan 8.150 nan 0.000 0.458 265 H N -1.202 117.444 119.070 -0.706 0.000 2.529 265 H HA 0.069 4.625 4.556 0.000 0.000 0.277 265 H C 1.045 176.117 175.328 -0.427 0.000 0.999 265 H CA 1.576 57.252 56.048 -0.622 0.000 1.256 265 H CB -0.552 28.785 29.762 -0.708 0.000 1.402 265 H HN 0.285 nan 8.280 nan 0.000 0.566 266 T N -1.501 112.668 114.554 -0.641 0.000 3.174 266 T HA 0.204 4.554 4.350 0.000 0.000 0.269 266 T C 0.077 174.605 174.700 -0.287 0.000 1.017 266 T CA -0.587 61.254 62.100 -0.432 0.000 0.899 266 T CB 0.215 68.774 68.868 -0.514 0.000 1.077 266 T HN 0.130 nan 8.240 nan 0.000 0.552 267 Q N 1.194 120.825 119.800 -0.282 0.000 2.339 267 Q HA 0.454 4.794 4.340 0.000 0.000 0.268 267 Q C 0.489 176.385 176.000 -0.174 0.000 1.027 267 Q CA -0.798 54.882 55.803 -0.204 0.000 0.759 267 Q CB 2.076 30.696 28.738 -0.197 0.000 1.244 267 Q HN 0.085 nan 8.270 nan 0.000 0.464 268 L N 2.386 123.531 121.223 -0.130 0.000 1.956 268 L HA -0.088 4.252 4.340 0.000 0.000 0.216 268 L C 0.459 177.270 176.870 -0.097 0.000 1.073 268 L CA 2.114 56.891 54.840 -0.106 0.000 0.762 268 L CB -0.040 41.971 42.059 -0.080 0.000 0.889 268 L HN 0.464 nan 8.230 nan 0.000 0.433 269 L N 0.000 121.173 121.223 -0.084 0.000 2.949 269 L HA 0.000 4.340 4.340 0.000 0.000 0.249 269 L CA 0.000 54.799 54.840 -0.069 0.000 0.813 269 L CB 0.000 42.028 42.059 -0.051 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502