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 1uk4_1_B DATA FIRST_RESID 1 DATA SEQUENCE SGFRKMAFPS GKVEGCMVQV TCGTTTLNGL WLDDTVYCPR HVICTAEDML DATA SEQUENCE NPNYEDLLIR KSNHSFLVQA GNVQLRVIGH SMQNCLLRLK VDTSNPKTPK DATA SEQUENCE YKFVRIQPGQ TFSVLACYNG SPSGVYQCAM RPNHTIKGSF LNGSCGSVGF DATA SEQUENCE NIDYDCVSFC YMHHMELPTG VHAGTDLEGK FYGPFVDRQT AQAAGTDTTI DATA SEQUENCE TLNVLAWLYA AVINGDRWFL NRFTTTLNDF NLVAMKYNYE PLTQDHVDIL DATA SEQUENCE GPLSAQTGIA VLDMCAALKE LLQNGMNGRT ILGSTILEDE FTPFDVVRQC DATA SEQUENCE SG 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.630 174.600 0.050 0.000 1.055 1 S CA 0.000 58.221 58.200 0.034 0.000 1.107 1 S CB 0.000 63.214 63.200 0.023 0.000 0.593 2 G N 0.482 109.323 108.800 0.068 0.000 2.801 2 G HA2 -0.046 3.914 3.960 0.001 0.000 0.686 2 G HA3 -0.046 3.914 3.960 0.001 0.000 0.686 2 G C -0.957 174.039 174.900 0.160 0.000 1.507 2 G CA 0.092 45.246 45.100 0.089 0.000 0.980 2 G HN 1.353 nan 8.290 nan 0.000 0.589 3 F N 2.059 121.999 119.950 -0.016 0.000 2.691 3 F HA 0.655 5.182 4.527 0.001 0.000 0.371 3 F C 0.452 176.270 175.800 0.029 0.000 1.159 3 F CA -0.982 56.998 58.000 -0.035 0.000 1.174 3 F CB 1.047 39.983 39.000 -0.106 0.000 1.419 3 F HN 0.604 nan 8.300 nan 0.000 0.514 4 R N 3.063 123.453 120.500 -0.183 0.000 2.404 4 R HA 0.295 4.635 4.340 0.001 0.000 0.291 4 R C -0.398 175.860 176.300 -0.070 0.000 1.025 4 R CA -0.587 55.469 56.100 -0.073 0.000 0.991 4 R CB 0.863 31.123 30.300 -0.065 0.000 1.053 4 R HN 0.465 nan 8.270 nan 0.000 0.479 5 K N 4.343 124.801 120.400 0.096 0.000 2.278 5 K HA 0.103 4.424 4.320 0.001 0.000 0.289 5 K C -0.532 175.993 176.600 -0.125 0.000 1.080 5 K CA 0.161 56.464 56.287 0.027 0.000 0.934 5 K CB 0.294 32.760 32.500 -0.056 0.000 1.093 5 K HN 0.527 nan 8.250 nan 0.000 0.459 6 M N 3.310 122.800 119.600 -0.184 0.000 2.318 6 M HA 0.370 4.850 4.480 0.001 0.000 0.347 6 M C -0.694 175.434 176.300 -0.286 0.000 1.175 6 M CA -0.312 54.857 55.300 -0.219 0.000 1.075 6 M CB 1.633 34.084 32.600 -0.249 0.000 1.614 6 M HN 0.726 nan 8.290 nan 0.000 0.456 7 A N 3.050 125.730 122.820 -0.233 0.000 2.337 7 A HA 0.753 5.074 4.320 0.001 0.000 0.331 7 A C -1.117 176.338 177.584 -0.215 0.000 1.137 7 A CA -0.658 51.241 52.037 -0.231 0.000 0.807 7 A CB 0.618 19.546 19.000 -0.120 0.000 1.250 7 A HN 0.720 nan 8.150 nan 0.000 0.468 8 F N 0.948 120.825 119.950 -0.122 0.000 2.496 8 F HA 0.336 4.864 4.527 0.001 0.000 0.344 8 F C -1.694 174.162 175.800 0.093 0.000 1.155 8 F CA -1.033 56.955 58.000 -0.021 0.000 1.302 8 F CB 0.135 39.119 39.000 -0.026 0.000 1.159 8 F HN 0.299 nan 8.300 nan 0.000 0.595 9 P HA 0.007 nan 4.420 nan 0.000 0.263 9 P C 0.181 177.651 177.300 0.283 0.000 1.195 9 P CA 0.258 63.487 63.100 0.215 0.000 0.762 9 P CB 0.618 32.411 31.700 0.156 0.000 0.799 10 S N 1.622 117.461 115.700 0.230 0.000 2.562 10 S HA -0.007 4.464 4.470 0.001 0.000 0.221 10 S C 2.105 176.730 174.600 0.043 0.000 0.975 10 S CA 0.482 58.794 58.200 0.187 0.000 0.918 10 S CB -0.965 62.344 63.200 0.183 0.000 0.772 10 S HN 0.491 nan 8.310 nan 0.000 0.531 11 G N 2.948 111.779 108.800 0.052 0.000 2.599 11 G HA2 -0.314 3.647 3.960 0.001 0.000 0.219 11 G HA3 -0.314 3.647 3.960 0.001 0.000 0.219 11 G C 1.432 176.321 174.900 -0.019 0.000 1.193 11 G CA 1.164 46.276 45.100 0.019 0.000 0.778 11 G HN 0.587 nan 8.290 nan 0.000 0.589 12 K N -0.216 120.164 120.400 -0.032 0.000 2.281 12 K HA -0.006 4.315 4.320 0.001 0.000 0.203 12 K C 2.451 178.993 176.600 -0.096 0.000 1.046 12 K CA 0.982 57.234 56.287 -0.058 0.000 0.938 12 K CB -0.077 32.388 32.500 -0.058 0.000 0.737 12 K HN 0.319 nan 8.250 nan 0.000 0.458 13 V N 0.929 120.734 119.914 -0.181 0.000 2.599 13 V HA -0.115 4.005 4.120 0.001 0.000 0.245 13 V C 1.774 177.809 176.094 -0.098 0.000 1.046 13 V CA 1.197 63.377 62.300 -0.200 0.000 1.065 13 V CB -0.216 31.282 31.823 -0.542 0.000 0.703 13 V HN 0.253 nan 8.190 nan 0.000 0.464 14 E N 1.152 121.313 120.200 -0.066 0.000 2.070 14 E HA -0.200 4.150 4.350 0.001 0.000 0.197 14 E C 2.090 178.686 176.600 -0.006 0.000 1.004 14 E CA 1.405 57.795 56.400 -0.016 0.000 0.805 14 E CB -0.481 29.224 29.700 0.007 0.000 0.744 14 E HN 0.612 nan 8.360 nan 0.000 0.451 15 G N -0.456 108.331 108.800 -0.022 0.000 2.916 15 G HA2 -0.160 3.801 3.960 0.001 0.000 0.205 15 G HA3 -0.160 3.801 3.960 0.001 0.000 0.205 15 G C 0.781 175.648 174.900 -0.054 0.000 1.163 15 G CA 0.339 45.421 45.100 -0.030 0.000 0.821 15 G HN 0.276 nan 8.290 nan 0.000 0.515 16 C N -0.362 118.923 119.300 -0.025 0.000 3.785 16 C HA 0.412 4.873 4.460 0.001 0.000 0.312 16 C C 0.437 175.469 174.990 0.069 0.000 1.566 16 C CA -0.827 58.181 59.018 -0.017 0.000 1.837 16 C CB -0.390 27.299 27.740 -0.085 0.000 2.826 16 C HN 0.277 nan 8.230 nan 0.000 0.667 17 M N 2.683 122.318 119.600 0.057 0.000 2.185 17 M HA 0.473 4.954 4.480 0.001 0.000 0.357 17 M C -0.056 176.301 176.300 0.096 0.000 1.260 17 M CA 0.392 55.723 55.300 0.052 0.000 1.124 17 M CB 0.298 32.912 32.600 0.024 0.000 1.600 17 M HN 0.238 nan 8.290 nan 0.000 0.467 18 V N 1.237 121.189 119.914 0.064 0.000 3.182 18 V HA 0.664 4.785 4.120 0.001 0.000 0.308 18 V C -0.977 175.115 176.094 -0.004 0.000 1.240 18 V CA -1.076 61.245 62.300 0.034 0.000 1.063 18 V CB 2.107 33.928 31.823 -0.004 0.000 1.076 18 V HN 0.839 nan 8.190 nan 0.000 0.446 19 Q N 0.409 120.198 119.800 -0.018 0.000 2.282 19 Q HA 0.776 5.116 4.340 0.001 0.000 0.260 19 Q C -1.843 174.138 176.000 -0.030 0.000 0.964 19 Q CA -0.635 55.159 55.803 -0.015 0.000 0.880 19 Q CB 2.184 30.923 28.738 0.002 0.000 1.286 19 Q HN 0.781 nan 8.270 nan 0.000 0.445 20 V N 3.119 123.021 119.914 -0.020 0.000 2.588 20 V HA 0.525 4.646 4.120 0.001 0.000 0.304 20 V C -0.737 175.373 176.094 0.026 0.000 1.042 20 V CA -0.403 61.894 62.300 -0.006 0.000 0.877 20 V CB 2.270 34.078 31.823 -0.025 0.000 0.996 20 V HN 0.917 nan 8.190 nan 0.000 0.425 21 T N 2.942 117.524 114.554 0.046 0.000 2.907 21 T HA 0.565 4.916 4.350 0.001 0.000 0.292 21 T C -1.169 173.552 174.700 0.034 0.000 1.043 21 T CA -0.487 61.635 62.100 0.037 0.000 1.003 21 T CB 1.742 70.618 68.868 0.014 0.000 1.084 21 T HN 0.750 nan 8.240 nan 0.000 0.483 22 C N 2.305 121.598 119.300 -0.011 0.000 2.705 22 C HA 0.686 5.147 4.460 0.001 0.000 0.369 22 C C 1.192 176.129 174.990 -0.088 0.000 1.069 22 C CA 0.877 59.823 59.018 -0.119 0.000 1.260 22 C CB -0.429 27.224 27.740 -0.145 0.000 1.764 22 C HN 1.338 nan 8.230 nan 0.000 0.469 23 G N 5.377 114.114 108.800 -0.105 0.000 2.596 23 G HA2 -0.288 3.673 3.960 0.001 0.000 0.304 23 G HA3 -0.288 3.673 3.960 0.001 0.000 0.304 23 G C 0.809 175.688 174.900 -0.034 0.000 1.189 23 G CA 1.018 46.077 45.100 -0.068 0.000 0.986 23 G HN 1.076 nan 8.290 nan 0.000 0.548 24 T N 1.339 115.882 114.554 -0.017 0.000 3.023 24 T HA 0.361 4.712 4.350 0.001 0.000 0.253 24 T C 0.873 175.583 174.700 0.017 0.000 1.038 24 T CA 1.160 63.260 62.100 -0.000 0.000 0.962 24 T CB 0.173 69.042 68.868 0.002 0.000 1.018 24 T HN 0.624 nan 8.240 nan 0.000 0.521 25 T N 3.219 117.786 114.554 0.022 0.000 2.761 25 T HA 0.378 4.729 4.350 0.001 0.000 0.296 25 T C -0.071 174.657 174.700 0.048 0.000 0.934 25 T CA 0.122 62.251 62.100 0.050 0.000 1.091 25 T CB 0.745 69.657 68.868 0.074 0.000 0.896 25 T HN 0.008 nan 8.240 nan 0.000 0.515 26 T N 4.978 119.565 114.554 0.055 0.000 2.848 26 T HA 0.689 5.040 4.350 0.001 0.000 0.285 26 T C -0.709 174.022 174.700 0.052 0.000 0.995 26 T CA -0.717 61.411 62.100 0.047 0.000 0.970 26 T CB 0.871 69.766 68.868 0.044 0.000 0.976 26 T HN 0.484 nan 8.240 nan 0.000 0.441 27 L N 0.899 122.135 121.223 0.023 0.000 2.669 27 L HA 0.723 5.064 4.340 0.001 0.000 0.255 27 L C -0.685 176.168 176.870 -0.028 0.000 1.123 27 L CA -1.226 53.616 54.840 0.003 0.000 0.941 27 L CB 0.547 42.591 42.059 -0.025 0.000 1.552 27 L HN 0.288 nan 8.230 nan 0.000 0.394 28 N N -0.457 118.210 118.700 -0.054 0.000 2.463 28 N HA 0.728 5.468 4.740 0.001 0.000 0.270 28 N C -0.443 175.016 175.510 -0.085 0.000 1.205 28 N CA 0.165 53.178 53.050 -0.061 0.000 0.974 28 N CB 1.606 40.050 38.487 -0.071 0.000 1.197 28 N HN 0.999 nan 8.380 nan 0.000 0.504 29 G N -0.365 108.396 108.800 -0.066 0.000 2.690 29 G HA2 0.480 4.440 3.960 0.001 0.000 0.293 29 G HA3 0.480 4.440 3.960 0.001 0.000 0.293 29 G C -1.491 173.390 174.900 -0.032 0.000 1.399 29 G CA -0.558 44.503 45.100 -0.066 0.000 0.890 29 G HN 0.364 nan 8.290 nan 0.000 0.485 30 L N 1.341 122.555 121.223 -0.015 0.000 2.276 30 L HA 0.396 4.736 4.340 0.001 0.000 0.286 30 L C -1.026 175.934 176.870 0.150 0.000 1.024 30 L CA -0.881 53.945 54.840 -0.024 0.000 0.826 30 L CB 1.143 43.067 42.059 -0.225 0.000 1.211 30 L HN 0.665 nan 8.230 nan 0.000 0.422 31 W N 8.037 129.289 121.300 -0.079 0.000 2.316 31 W HA 0.457 5.117 4.660 0.001 0.000 0.339 31 W C -1.602 174.884 176.519 -0.055 0.000 1.002 31 W CA -1.023 56.290 57.345 -0.054 0.000 1.465 31 W CB 0.285 29.714 29.460 -0.052 0.000 1.300 31 W HN 0.237 nan 8.180 nan 0.000 0.378 32 L N 8.083 129.340 121.223 0.057 0.000 2.305 32 L HA 0.247 4.587 4.340 0.001 0.000 0.284 32 L C 0.765 177.613 176.870 -0.038 0.000 1.013 32 L CA -0.674 54.084 54.840 -0.136 0.000 0.819 32 L CB 1.563 43.473 42.059 -0.249 0.000 1.227 32 L HN 0.419 nan 8.230 nan 0.000 0.417 33 D N 1.792 122.110 120.400 -0.137 0.000 4.471 33 D HA -0.288 4.352 4.640 0.001 0.000 0.191 33 D C 0.535 176.891 176.300 0.093 0.000 0.625 33 D CA 2.398 56.382 54.000 -0.027 0.000 1.190 33 D CB -0.327 40.518 40.800 0.074 0.000 0.677 33 D HN 0.948 nan 8.370 nan 0.000 0.467 34 D N 0.331 120.832 120.400 0.169 0.000 2.673 34 D HA 0.155 4.795 4.640 0.001 0.000 0.278 34 D C -0.479 175.918 176.300 0.162 0.000 1.393 34 D CA 0.073 54.210 54.000 0.227 0.000 0.805 34 D CB 0.501 41.376 40.800 0.125 0.000 1.110 34 D HN 0.218 nan 8.370 nan 0.000 0.476 35 T N -0.229 114.434 114.554 0.182 0.000 2.906 35 T HA 0.510 4.860 4.350 0.001 0.000 0.295 35 T C -0.725 173.975 174.700 0.000 0.000 1.061 35 T CA -0.594 61.497 62.100 -0.015 0.000 1.000 35 T CB 2.778 71.553 68.868 -0.153 0.000 1.103 35 T HN -0.095 nan 8.240 nan 0.000 0.486 36 V N 2.488 122.261 119.914 -0.235 0.000 2.525 36 V HA 0.432 4.552 4.120 0.001 0.000 0.299 36 V C -1.514 174.378 176.094 -0.337 0.000 1.034 36 V CA -0.961 61.242 62.300 -0.162 0.000 0.863 36 V CB 1.072 32.800 31.823 -0.158 0.000 0.999 36 V HN 0.844 nan 8.190 nan 0.000 0.423 37 Y N 3.722 123.959 120.300 -0.106 0.000 2.342 37 Y HA 0.704 5.254 4.550 0.001 0.000 0.334 37 Y C 0.505 176.290 175.900 -0.191 0.000 1.067 37 Y CA -0.546 57.463 58.100 -0.152 0.000 1.128 37 Y CB 1.732 40.084 38.460 -0.181 0.000 1.200 37 Y HN 0.864 nan 8.280 nan 0.000 0.464 38 C N 1.505 120.760 119.300 -0.075 0.000 3.285 38 C HA 0.576 5.037 4.460 0.001 0.000 0.325 38 C C -3.127 171.730 174.990 -0.222 0.000 1.304 38 C CA -2.736 56.181 59.018 -0.168 0.000 1.319 38 C CB 1.642 29.285 27.740 -0.162 0.000 1.640 38 C HN 0.520 nan 8.230 nan 0.000 0.477 39 P HA 0.166 nan 4.420 nan 0.000 0.261 39 P C 0.855 177.986 177.300 -0.282 0.000 1.183 39 P CA 0.272 63.076 63.100 -0.494 0.000 0.761 39 P CB 0.429 31.526 31.700 -1.006 0.000 0.785 40 R N 4.512 124.960 120.500 -0.085 0.000 2.241 40 R HA -0.177 4.164 4.340 0.001 0.000 0.224 40 R C 1.558 177.982 176.300 0.206 0.000 1.101 40 R CA 1.316 57.427 56.100 0.020 0.000 0.995 40 R CB -0.939 29.337 30.300 -0.040 0.000 0.870 40 R HN 0.626 nan 8.270 nan 0.000 0.463 41 H N -0.102 119.110 119.070 0.237 0.000 2.563 41 H HA 0.047 4.603 4.556 0.001 0.000 0.272 41 H C 1.600 177.049 175.328 0.202 0.000 1.005 41 H CA 0.634 56.898 56.048 0.361 0.000 1.171 41 H CB 0.083 30.040 29.762 0.325 0.000 1.351 41 H HN 0.158 nan 8.280 nan 0.000 0.602 42 V N 2.566 122.517 119.914 0.062 0.000 2.594 42 V HA -0.196 3.925 4.120 0.001 0.000 0.253 42 V C 2.265 178.447 176.094 0.146 0.000 1.069 42 V CA 1.523 63.874 62.300 0.086 0.000 1.082 42 V CB -0.648 31.195 31.823 0.033 0.000 0.680 42 V HN 0.646 nan 8.190 nan 0.000 0.469 43 I N -2.169 118.516 120.570 0.191 0.000 3.564 43 I HA 0.166 4.336 4.170 0.001 0.000 0.294 43 I C 0.620 176.779 176.117 0.071 0.000 1.289 43 I CA -0.200 61.172 61.300 0.120 0.000 1.325 43 I CB -0.904 37.199 38.000 0.170 0.000 1.039 43 I HN 0.157 nan 8.210 nan 0.000 0.474 44 C N 2.769 122.138 119.300 0.114 0.000 2.347 44 C HA 0.467 4.928 4.460 0.001 0.000 0.353 44 C C 1.328 176.338 174.990 0.034 0.000 1.273 44 C CA -0.358 58.686 59.018 0.044 0.000 1.861 44 C CB 0.552 28.331 27.740 0.064 0.000 2.420 44 C HN 0.595 nan 8.230 nan 0.000 0.542 45 T N 0.811 115.362 114.554 -0.005 0.000 2.849 45 T HA 0.450 4.801 4.350 0.001 0.000 0.284 45 T C 1.243 175.942 174.700 -0.001 0.000 1.004 45 T CA 0.058 62.156 62.100 -0.003 0.000 1.021 45 T CB 1.053 69.910 68.868 -0.019 0.000 1.013 45 T HN 0.803 nan 8.240 nan 0.000 0.527 46 A N 2.025 124.847 122.820 0.004 0.000 1.896 46 A HA -0.236 4.084 4.320 0.001 0.000 0.220 46 A C 2.342 179.920 177.584 -0.010 0.000 1.206 46 A CA 2.230 54.268 52.037 0.002 0.000 0.647 46 A CB -1.083 17.920 19.000 0.004 0.000 0.828 46 A HN 1.007 nan 8.150 nan 0.000 0.455 47 E N 0.646 120.838 120.200 -0.015 0.000 2.033 47 E HA -0.274 4.076 4.350 0.001 0.000 0.199 47 E C 1.370 177.950 176.600 -0.033 0.000 1.011 47 E CA 1.763 58.151 56.400 -0.021 0.000 0.815 47 E CB -1.286 28.401 29.700 -0.022 0.000 0.755 47 E HN 0.641 nan 8.360 nan 0.000 0.451 48 D N 0.867 121.240 120.400 -0.044 0.000 2.220 48 D HA -0.184 4.457 4.640 0.001 0.000 0.198 48 D C 1.768 178.020 176.300 -0.081 0.000 1.001 48 D CA 1.624 55.580 54.000 -0.074 0.000 0.875 48 D CB -0.222 40.521 40.800 -0.096 0.000 0.921 48 D HN 0.116 nan 8.370 nan 0.000 0.454 49 M N -0.210 119.360 119.600 -0.050 0.000 2.530 49 M HA -0.069 4.412 4.480 0.001 0.000 0.261 49 M C 1.618 177.903 176.300 -0.025 0.000 1.067 49 M CA 0.854 56.133 55.300 -0.035 0.000 1.071 49 M CB -0.570 32.017 32.600 -0.022 0.000 1.405 49 M HN 0.212 nan 8.290 nan 0.000 0.478 50 L N -0.978 120.228 121.223 -0.029 0.000 2.270 50 L HA -0.021 4.319 4.340 0.001 0.000 0.210 50 L C 0.562 177.420 176.870 -0.019 0.000 1.104 50 L CA 0.510 55.339 54.840 -0.019 0.000 0.804 50 L CB -0.238 41.810 42.059 -0.017 0.000 0.937 50 L HN 0.358 nan 8.230 nan 0.000 0.450 51 N N -0.214 118.466 118.700 -0.034 0.000 3.409 51 N HA 0.100 4.840 4.740 0.001 0.000 0.169 51 N C -2.848 172.622 175.510 -0.066 0.000 1.443 51 N CA -0.657 52.374 53.050 -0.032 0.000 0.933 51 N CB 0.692 39.165 38.487 -0.022 0.000 1.669 51 N HN -0.148 nan 8.380 nan 0.000 0.640 52 P HA 0.330 nan 4.420 nan 0.000 0.292 52 P C -1.109 176.055 177.300 -0.226 0.000 1.283 52 P CA -0.427 62.529 63.100 -0.240 0.000 0.835 52 P CB 1.198 32.624 31.700 -0.456 0.000 1.017 53 N N 2.343 120.940 118.700 -0.171 0.000 2.527 53 N HA 0.079 4.819 4.740 0.001 0.000 0.236 53 N C 0.557 176.028 175.510 -0.065 0.000 0.999 53 N CA -0.308 52.710 53.050 -0.053 0.000 0.935 53 N CB 0.209 38.688 38.487 -0.014 0.000 1.132 53 N HN 0.254 nan 8.380 nan 0.000 0.511 54 Y N 1.613 121.939 120.300 0.042 0.000 2.165 54 Y HA -0.140 4.411 4.550 0.001 0.000 0.286 54 Y C 2.289 178.220 175.900 0.052 0.000 1.155 54 Y CA 1.112 59.246 58.100 0.057 0.000 1.164 54 Y CB 0.120 38.621 38.460 0.070 0.000 0.978 54 Y HN 0.539 nan 8.280 nan 0.000 0.513 55 E N 0.381 120.697 120.200 0.192 0.000 2.070 55 E HA -0.294 4.057 4.350 0.001 0.000 0.197 55 E C 1.620 178.271 176.600 0.084 0.000 1.004 55 E CA 1.956 58.428 56.400 0.119 0.000 0.805 55 E CB -0.262 29.489 29.700 0.086 0.000 0.744 55 E HN 0.545 nan 8.360 nan 0.000 0.451 56 D N -0.509 119.925 120.400 0.056 0.000 2.149 56 D HA -0.051 4.589 4.640 0.001 0.000 0.201 56 D C 2.233 178.545 176.300 0.020 0.000 0.972 56 D CA 0.510 54.527 54.000 0.028 0.000 0.835 56 D CB 0.078 40.883 40.800 0.008 0.000 0.966 56 D HN 0.083 nan 8.370 nan 0.000 0.476 57 L N -0.073 121.157 121.223 0.010 0.000 2.056 57 L HA -0.076 4.264 4.340 0.001 0.000 0.207 57 L C 2.206 179.100 176.870 0.040 0.000 1.078 57 L CA 0.393 55.230 54.840 -0.005 0.000 0.749 57 L CB -0.314 41.709 42.059 -0.059 0.000 0.901 57 L HN 0.210 nan 8.230 nan 0.000 0.433 58 L N -0.265 121.019 121.223 0.102 0.000 2.217 58 L HA -0.141 4.200 4.340 0.001 0.000 0.211 58 L C 2.182 179.129 176.870 0.128 0.000 1.107 58 L CA 1.293 56.222 54.840 0.149 0.000 0.783 58 L CB -0.352 41.831 42.059 0.208 0.000 0.919 58 L HN 0.104 nan 8.230 nan 0.000 0.442 59 I N -0.362 120.262 120.570 0.090 0.000 2.454 59 I HA -0.236 3.935 4.170 0.001 0.000 0.254 59 I C 2.315 178.462 176.117 0.050 0.000 1.156 59 I CA 1.345 62.690 61.300 0.076 0.000 1.433 59 I CB -0.328 37.701 38.000 0.048 0.000 1.082 59 I HN 0.202 nan 8.210 nan 0.000 0.432 60 R N 0.101 120.613 120.500 0.020 0.000 2.299 60 R HA 0.052 4.393 4.340 0.001 0.000 0.197 60 R C 0.333 176.595 176.300 -0.063 0.000 0.971 60 R CA 0.325 56.413 56.100 -0.018 0.000 1.030 60 R CB 0.034 30.315 30.300 -0.032 0.000 0.932 60 R HN 0.106 nan 8.270 nan 0.000 0.477 61 K N 0.233 120.591 120.400 -0.071 0.000 2.132 61 K HA 0.335 4.656 4.320 0.001 0.000 0.241 61 K C 0.237 176.716 176.600 -0.202 0.000 1.000 61 K CA -0.325 55.838 56.287 -0.207 0.000 0.911 61 K CB 1.682 34.000 32.500 -0.303 0.000 1.093 61 K HN -0.004 nan 8.250 nan 0.000 0.460 62 S N -0.754 114.724 115.700 -0.370 0.000 2.811 62 S HA 0.371 4.842 4.470 0.001 0.000 0.311 62 S C 0.606 174.973 174.600 -0.388 0.000 1.152 62 S CA -0.806 57.173 58.200 -0.367 0.000 0.864 62 S CB 1.043 63.852 63.200 -0.652 0.000 1.226 62 S HN 0.423 nan 8.310 nan 0.000 0.541 63 N N 1.239 119.823 118.700 -0.193 0.000 2.142 63 N HA -0.107 4.634 4.740 0.001 0.000 0.186 63 N C 1.448 176.981 175.510 0.040 0.000 1.023 63 N CA 1.984 55.050 53.050 0.027 0.000 0.852 63 N CB -0.841 37.725 38.487 0.132 0.000 0.998 63 N HN 0.918 nan 8.380 nan 0.000 0.424 64 H N -1.058 118.027 119.070 0.025 0.000 2.563 64 H HA 0.294 4.851 4.556 0.001 0.000 0.272 64 H C 1.647 176.931 175.328 -0.073 0.000 1.005 64 H CA 0.513 56.555 56.048 -0.009 0.000 1.171 64 H CB -0.188 29.563 29.762 -0.018 0.000 1.351 64 H HN -0.048 nan 8.280 nan 0.000 0.602 65 S N -0.113 115.431 115.700 -0.259 0.000 2.453 65 S HA 0.035 4.505 4.470 0.001 0.000 0.231 65 S C -0.080 174.216 174.600 -0.507 0.000 1.005 65 S CA 0.392 58.336 58.200 -0.426 0.000 0.949 65 S CB -0.145 62.635 63.200 -0.700 0.000 0.774 65 S HN 0.264 nan 8.310 nan 0.000 0.510 66 F N 0.918 120.795 119.950 -0.122 0.000 2.422 66 F HA 0.573 5.101 4.527 0.001 0.000 0.333 66 F C -0.265 175.492 175.800 -0.073 0.000 1.095 66 F CA -1.237 56.702 58.000 -0.100 0.000 1.038 66 F CB 1.130 40.054 39.000 -0.126 0.000 1.156 66 F HN -0.103 nan 8.300 nan 0.000 0.483 67 L N 5.645 126.932 121.223 0.105 0.000 2.353 67 L HA 0.679 5.019 4.340 0.001 0.000 0.270 67 L C -0.995 175.879 176.870 0.007 0.000 1.003 67 L CA -0.765 54.095 54.840 0.033 0.000 0.862 67 L CB 1.048 43.110 42.059 0.006 0.000 1.221 67 L HN 0.425 nan 8.230 nan 0.000 0.430 68 V N 2.810 122.701 119.914 -0.040 0.000 2.547 68 V HA 0.732 4.853 4.120 0.001 0.000 0.299 68 V C -0.608 175.409 176.094 -0.129 0.000 1.040 68 V CA -0.239 62.002 62.300 -0.098 0.000 0.913 68 V CB 1.630 33.350 31.823 -0.171 0.000 0.992 68 V HN 0.874 nan 8.190 nan 0.000 0.449 69 Q N 3.418 123.147 119.800 -0.118 0.000 2.323 69 Q HA 0.758 5.099 4.340 0.001 0.000 0.271 69 Q C -0.757 175.180 176.000 -0.105 0.000 1.048 69 Q CA -0.652 55.087 55.803 -0.108 0.000 0.792 69 Q CB 2.427 31.134 28.738 -0.051 0.000 1.280 69 Q HN 1.141 nan 8.270 nan 0.000 0.441 70 A N 2.022 124.771 122.820 -0.118 0.000 2.341 70 A HA 0.711 5.031 4.320 0.001 0.000 0.326 70 A C 0.816 178.413 177.584 0.022 0.000 1.402 70 A CA 0.475 52.494 52.037 -0.029 0.000 0.957 70 A CB -0.315 18.663 19.000 -0.036 0.000 1.151 70 A HN 0.964 nan 8.150 nan 0.000 0.533 71 G N 2.463 111.285 108.800 0.037 0.000 2.574 71 G HA2 -0.343 3.617 3.960 0.001 0.000 0.301 71 G HA3 -0.343 3.617 3.960 0.001 0.000 0.301 71 G C 0.878 175.789 174.900 0.019 0.000 1.166 71 G CA 0.576 45.699 45.100 0.038 0.000 0.971 71 G HN 0.666 nan 8.290 nan 0.000 0.542 72 N N 0.203 118.914 118.700 0.017 0.000 2.220 72 N HA 0.252 4.993 4.740 0.001 0.000 0.195 72 N C 0.423 175.931 175.510 -0.002 0.000 1.123 72 N CA 0.567 53.622 53.050 0.008 0.000 0.874 72 N CB 0.826 39.321 38.487 0.013 0.000 0.995 72 N HN 0.336 nan 8.380 nan 0.000 0.498 73 V N 1.966 121.877 119.914 -0.005 0.000 2.509 73 V HA 0.190 4.310 4.120 0.001 0.000 0.284 73 V C 0.223 176.285 176.094 -0.054 0.000 1.047 73 V CA -0.419 61.870 62.300 -0.019 0.000 0.952 73 V CB 1.774 33.594 31.823 -0.006 0.000 0.988 73 V HN 0.072 nan 8.190 nan 0.000 0.469 74 Q N 3.469 123.234 119.800 -0.059 0.000 2.241 74 Q HA 0.499 4.839 4.340 0.001 0.000 0.254 74 Q C -1.323 174.604 176.000 -0.120 0.000 0.917 74 Q CA -0.851 54.901 55.803 -0.085 0.000 0.919 74 Q CB 1.834 30.539 28.738 -0.055 0.000 1.237 74 Q HN 0.382 nan 8.270 nan 0.000 0.434 75 L N 2.051 123.162 121.223 -0.187 0.000 2.322 75 L HA 0.400 4.741 4.340 0.001 0.000 0.279 75 L C 0.042 176.820 176.870 -0.153 0.000 1.036 75 L CA -0.077 54.623 54.840 -0.234 0.000 0.807 75 L CB 1.280 43.061 42.059 -0.464 0.000 1.226 75 L HN 0.473 nan 8.230 nan 0.000 0.433 76 R N 1.794 122.229 120.500 -0.109 0.000 2.254 76 R HA 0.477 4.817 4.340 0.001 0.000 0.318 76 R C -1.191 175.078 176.300 -0.052 0.000 1.031 76 R CA -0.576 55.491 56.100 -0.055 0.000 0.905 76 R CB 0.942 31.226 30.300 -0.027 0.000 1.050 76 R HN 0.418 nan 8.270 nan 0.000 0.456 77 V N 7.729 127.629 119.914 -0.022 0.000 2.427 77 V HA 0.050 4.171 4.120 0.001 0.000 0.268 77 V C 1.359 177.471 176.094 0.029 0.000 1.046 77 V CA 0.096 62.387 62.300 -0.015 0.000 0.970 77 V CB 0.871 32.703 31.823 0.014 0.000 1.001 77 V HN 0.784 nan 8.190 nan 0.000 0.476 78 I N 2.048 122.627 120.570 0.015 0.000 3.941 78 I HA 0.644 4.814 4.170 0.001 0.000 0.321 78 I C 0.806 176.954 176.117 0.051 0.000 1.284 78 I CA 0.312 61.634 61.300 0.037 0.000 1.226 78 I CB 0.499 38.510 38.000 0.019 0.000 1.045 78 I HN 0.597 nan 8.210 nan 0.000 0.420 79 G N 1.484 110.311 108.800 0.045 0.000 2.703 79 G HA2 0.543 4.503 3.960 0.001 0.000 0.294 79 G HA3 0.543 4.503 3.960 0.001 0.000 0.294 79 G C -1.719 173.207 174.900 0.044 0.000 1.451 79 G CA -0.493 44.633 45.100 0.043 0.000 0.869 79 G HN 0.421 nan 8.290 nan 0.000 0.516 80 H N -1.333 117.676 119.070 -0.101 0.000 2.851 80 H HA 0.847 5.404 4.556 0.001 0.000 0.372 80 H C -0.933 174.328 175.328 -0.111 0.000 1.158 80 H CA -0.818 55.127 56.048 -0.171 0.000 1.159 80 H CB 1.756 31.387 29.762 -0.219 0.000 1.757 80 H HN 0.913 nan 8.280 nan 0.000 0.546 81 S N 2.707 118.342 115.700 -0.109 0.000 2.543 81 S HA 0.420 4.890 4.470 0.001 0.000 0.271 81 S C -0.553 174.015 174.600 -0.053 0.000 1.148 81 S CA -1.025 57.115 58.200 -0.100 0.000 0.914 81 S CB 2.198 65.338 63.200 -0.100 0.000 1.096 81 S HN 0.769 nan 8.310 nan 0.000 0.471 82 M N 2.752 122.343 119.600 -0.015 0.000 2.209 82 M HA 0.452 4.933 4.480 0.001 0.000 0.355 82 M C -0.838 175.458 176.300 -0.006 0.000 1.171 82 M CA -0.171 55.128 55.300 -0.001 0.000 1.069 82 M CB 1.391 34.014 32.600 0.037 0.000 1.622 82 M HN 0.914 nan 8.290 nan 0.000 0.459 83 Q N 5.584 125.380 119.800 -0.008 0.000 2.490 83 Q HA 0.296 4.636 4.340 0.001 0.000 0.255 83 Q C -0.688 175.301 176.000 -0.019 0.000 0.997 83 Q CA -0.475 55.328 55.803 0.000 0.000 0.709 83 Q CB 0.654 29.410 28.738 0.029 0.000 1.255 83 Q HN 1.099 nan 8.270 nan 0.000 0.486 84 N N 1.208 119.892 118.700 -0.026 0.000 1.258 84 N HA -0.268 4.473 4.740 0.001 0.000 0.141 84 N C 0.133 175.599 175.510 -0.073 0.000 0.811 84 N CA 1.750 54.774 53.050 -0.043 0.000 0.960 84 N CB -1.303 37.154 38.487 -0.050 0.000 1.205 84 N HN 0.691 nan 8.380 nan 0.000 0.527 85 C N 1.742 120.995 119.300 -0.078 0.000 2.673 85 C HA 0.408 4.869 4.460 0.001 0.000 0.274 85 C C 1.646 176.625 174.990 -0.018 0.000 1.276 85 C CA -0.394 58.570 59.018 -0.090 0.000 1.701 85 C CB -1.599 26.115 27.740 -0.043 0.000 1.836 85 C HN 0.189 nan 8.230 nan 0.000 0.596 86 L N -0.155 121.050 121.223 -0.029 0.000 2.751 86 L HA 0.639 4.980 4.340 0.001 0.000 0.241 86 L C -0.304 176.546 176.870 -0.033 0.000 1.146 86 L CA -0.653 54.182 54.840 -0.007 0.000 0.879 86 L CB 0.600 42.664 42.059 0.008 0.000 1.687 86 L HN 0.040 nan 8.230 nan 0.000 0.527 87 L N 0.356 121.548 121.223 -0.051 0.000 2.614 87 L HA 0.366 4.706 4.340 0.001 0.000 0.264 87 L C -1.261 175.496 176.870 -0.187 0.000 0.940 87 L CA -0.389 54.387 54.840 -0.108 0.000 0.903 87 L CB 1.885 43.862 42.059 -0.137 0.000 1.306 87 L HN 0.522 nan 8.230 nan 0.000 0.410 88 R N 5.652 126.026 120.500 -0.210 0.000 2.247 88 R HA 0.536 4.877 4.340 0.001 0.000 0.329 88 R C -1.179 174.937 176.300 -0.307 0.000 1.014 88 R CA -0.568 55.324 56.100 -0.347 0.000 0.907 88 R CB 1.040 31.175 30.300 -0.275 0.000 1.146 88 R HN 0.470 nan 8.270 nan 0.000 0.499 89 L N 3.215 124.223 121.223 -0.359 0.000 2.275 89 L HA 0.393 4.733 4.340 0.001 0.000 0.288 89 L C 0.314 177.047 176.870 -0.228 0.000 1.046 89 L CA -0.474 54.184 54.840 -0.304 0.000 0.805 89 L CB 1.187 43.017 42.059 -0.382 0.000 1.193 89 L HN 0.349 nan 8.230 nan 0.000 0.426 90 K N 3.090 123.402 120.400 -0.147 0.000 2.143 90 K HA 0.635 4.955 4.320 0.001 0.000 0.272 90 K C -0.692 175.864 176.600 -0.074 0.000 1.001 90 K CA -0.577 55.653 56.287 -0.094 0.000 0.915 90 K CB 1.587 34.051 32.500 -0.059 0.000 1.047 90 K HN 0.468 nan 8.250 nan 0.000 0.458 91 V N 0.097 119.981 119.914 -0.051 0.000 3.126 91 V HA 0.353 4.474 4.120 0.001 0.000 0.314 91 V C 0.259 176.349 176.094 -0.007 0.000 1.138 91 V CA -0.541 61.722 62.300 -0.061 0.000 1.034 91 V CB 1.690 33.418 31.823 -0.158 0.000 1.075 91 V HN 0.952 nan 8.190 nan 0.000 0.442 92 D N 0.238 120.630 120.400 -0.014 0.000 2.162 92 D HA 0.017 4.657 4.640 0.001 0.000 0.203 92 D C 0.874 177.207 176.300 0.054 0.000 0.967 92 D CA 1.130 55.140 54.000 0.017 0.000 0.840 92 D CB -0.530 40.274 40.800 0.007 0.000 0.972 92 D HN 0.665 nan 8.370 nan 0.000 0.482 93 T N -0.087 114.505 114.554 0.063 0.000 2.849 93 T HA 0.509 4.860 4.350 0.001 0.000 0.284 93 T C 0.143 175.043 174.700 0.333 0.000 1.004 93 T CA -0.504 61.696 62.100 0.167 0.000 1.021 93 T CB 1.297 70.264 68.868 0.165 0.000 1.013 93 T HN 0.287 nan 8.240 nan 0.000 0.527 94 S N 1.178 117.086 115.700 0.347 0.000 2.502 94 S HA 0.415 4.886 4.470 0.001 0.000 0.304 94 S C -0.559 174.112 174.600 0.119 0.000 1.097 94 S CA -1.104 57.267 58.200 0.283 0.000 1.045 94 S CB 0.982 64.251 63.200 0.114 0.000 1.019 94 S HN 0.564 nan 8.310 nan 0.000 0.481 95 N N 4.098 122.541 118.700 -0.429 0.000 2.406 95 N HA 0.226 4.967 4.740 0.001 0.000 0.265 95 N C -1.091 174.130 175.510 -0.482 0.000 1.203 95 N CA -2.075 50.304 53.050 -1.119 0.000 0.945 95 N CB 0.691 37.960 38.487 -2.030 0.000 1.165 95 N HN 0.463 nan 8.380 nan 0.000 0.485 96 P HA -0.096 nan 4.420 nan 0.000 0.226 96 P C 0.210 177.419 177.300 -0.152 0.000 1.153 96 P CA 1.056 64.068 63.100 -0.147 0.000 0.777 96 P CB 0.379 32.035 31.700 -0.073 0.000 0.794 97 K N -0.539 119.730 120.400 -0.219 0.000 2.426 97 K HA 0.083 4.404 4.320 0.001 0.000 0.193 97 K C 0.399 176.907 176.600 -0.154 0.000 1.028 97 K CA 0.146 56.337 56.287 -0.159 0.000 1.047 97 K CB -0.328 32.082 32.500 -0.150 0.000 0.821 97 K HN 0.082 nan 8.250 nan 0.000 0.513 98 T N 4.694 119.123 114.554 -0.208 0.000 2.822 98 T HA 0.002 4.352 4.350 0.001 0.000 0.288 98 T C -1.835 172.861 174.700 -0.007 0.000 0.991 98 T CA -0.604 61.419 62.100 -0.127 0.000 1.176 98 T CB 0.388 69.182 68.868 -0.123 0.000 0.951 98 T HN 0.199 nan 8.240 nan 0.000 0.526 99 P HA 0.357 nan 4.420 nan 0.000 0.284 99 P C -0.529 176.868 177.300 0.162 0.000 1.292 99 P CA -0.897 62.245 63.100 0.069 0.000 0.800 99 P CB 1.089 32.809 31.700 0.034 0.000 1.188 100 K N 0.113 120.556 120.400 0.072 0.000 2.350 100 K HA 0.306 4.626 4.320 0.001 0.000 0.279 100 K C -0.265 176.373 176.600 0.064 0.000 1.027 100 K CA 0.233 56.528 56.287 0.012 0.000 0.969 100 K CB 0.054 32.529 32.500 -0.041 0.000 0.954 100 K HN 0.521 nan 8.250 nan 0.000 0.474 101 Y N -0.889 119.369 120.300 -0.070 0.000 2.689 101 Y HA 0.661 5.211 4.550 0.001 0.000 0.333 101 Y C -1.446 174.406 175.900 -0.080 0.000 1.208 101 Y CA -1.469 56.577 58.100 -0.090 0.000 1.055 101 Y CB 1.278 39.758 38.460 0.033 0.000 1.304 101 Y HN 0.275 nan 8.280 nan 0.000 0.455 102 K N 0.835 121.322 120.400 0.146 0.000 2.512 102 K HA 0.557 4.878 4.320 0.001 0.000 0.263 102 K C -2.085 174.767 176.600 0.421 0.000 0.966 102 K CA -0.526 55.820 56.287 0.099 0.000 0.851 102 K CB 2.245 34.754 32.500 0.015 0.000 1.395 102 K HN 0.714 nan 8.250 nan 0.000 0.440 103 F N 2.189 122.237 119.950 0.165 0.000 2.411 103 F HA 0.497 5.024 4.527 0.001 0.000 0.352 103 F C -0.114 175.725 175.800 0.065 0.000 1.123 103 F CA -1.216 56.861 58.000 0.128 0.000 1.044 103 F CB 1.601 40.641 39.000 0.066 0.000 1.135 103 F HN 0.149 nan 8.300 nan 0.000 0.461 104 V N 2.209 122.258 119.914 0.225 0.000 2.709 104 V HA 0.559 4.679 4.120 0.001 0.000 0.308 104 V C -0.880 175.282 176.094 0.113 0.000 1.062 104 V CA -1.089 61.289 62.300 0.130 0.000 0.901 104 V CB 1.866 33.740 31.823 0.085 0.000 1.003 104 V HN 0.858 nan 8.190 nan 0.000 0.425 105 R N 4.863 125.431 120.500 0.114 0.000 2.196 105 R HA 0.626 4.967 4.340 0.001 0.000 0.340 105 R C 0.011 176.435 176.300 0.206 0.000 1.043 105 R CA -0.559 55.650 56.100 0.181 0.000 0.883 105 R CB 0.793 31.159 30.300 0.109 0.000 1.078 105 R HN 0.964 nan 8.270 nan 0.000 0.462 106 I N 0.321 121.032 120.570 0.234 0.000 2.886 106 I HA 0.285 4.455 4.170 0.001 0.000 0.299 106 I C -0.249 175.952 176.117 0.140 0.000 1.044 106 I CA -0.938 60.431 61.300 0.115 0.000 1.310 106 I CB 1.142 39.152 38.000 0.016 0.000 1.441 106 I HN 0.349 nan 8.210 nan 0.000 0.578 107 Q N 2.747 122.602 119.800 0.092 0.000 2.230 107 Q HA 0.467 4.807 4.340 0.001 0.000 0.253 107 Q C -2.371 173.648 176.000 0.032 0.000 0.919 107 Q CA -1.856 54.002 55.803 0.091 0.000 0.908 107 Q CB 1.135 29.924 28.738 0.085 0.000 1.245 107 Q HN 0.450 nan 8.270 nan 0.000 0.437 108 P HA -0.034 nan 4.420 nan 0.000 0.263 108 P C 0.631 177.905 177.300 -0.043 0.000 1.175 108 P CA 1.308 64.343 63.100 -0.108 0.000 0.761 108 P CB 0.385 31.947 31.700 -0.230 0.000 0.794 109 G N 1.167 109.936 108.800 -0.052 0.000 2.254 109 G HA2 -0.218 3.743 3.960 0.001 0.000 0.225 109 G HA3 -0.218 3.743 3.960 0.001 0.000 0.225 109 G C 0.256 175.152 174.900 -0.006 0.000 1.003 109 G CA -0.353 44.728 45.100 -0.032 0.000 0.622 109 G HN 0.562 nan 8.290 nan 0.000 0.507 110 Q N 1.061 120.874 119.800 0.021 0.000 2.382 110 Q HA 0.547 4.887 4.340 0.001 0.000 0.229 110 Q C 0.696 176.728 176.000 0.053 0.000 1.006 110 Q CA 0.595 56.431 55.803 0.055 0.000 0.916 110 Q CB 0.857 29.642 28.738 0.077 0.000 1.235 110 Q HN 0.539 nan 8.270 nan 0.000 0.512 111 T N -1.459 113.135 114.554 0.066 0.000 2.950 111 T HA 0.792 5.143 4.350 0.001 0.000 0.288 111 T C -0.637 174.144 174.700 0.135 0.000 1.035 111 T CA -0.734 61.346 62.100 -0.034 0.000 1.028 111 T CB 0.886 69.696 68.868 -0.097 0.000 1.109 111 T HN 0.533 nan 8.240 nan 0.000 0.514 112 F N -2.239 117.651 119.950 -0.100 0.000 2.770 112 F HA 0.730 5.258 4.527 0.001 0.000 0.313 112 F C -1.107 174.554 175.800 -0.233 0.000 1.154 112 F CA -1.269 56.656 58.000 -0.125 0.000 0.923 112 F CB 0.882 39.799 39.000 -0.137 0.000 1.301 112 F HN 0.571 nan 8.300 nan 0.000 0.449 113 S N 1.048 116.649 115.700 -0.166 0.000 2.508 113 S HA 0.747 5.218 4.470 0.001 0.000 0.284 113 S C -0.872 173.531 174.600 -0.328 0.000 1.192 113 S CA -0.679 57.261 58.200 -0.433 0.000 1.070 113 S CB 1.667 64.471 63.200 -0.661 0.000 1.004 113 S HN 0.550 nan 8.310 nan 0.000 0.493 114 V N 4.021 123.730 119.914 -0.343 0.000 2.417 114 V HA 0.405 4.526 4.120 0.001 0.000 0.291 114 V C -0.622 175.388 176.094 -0.139 0.000 1.024 114 V CA -0.748 61.420 62.300 -0.219 0.000 0.861 114 V CB 1.477 32.889 31.823 -0.685 0.000 0.985 114 V HN 0.694 nan 8.190 nan 0.000 0.436 115 L N 5.680 126.995 121.223 0.152 0.000 2.287 115 L HA 0.736 5.077 4.340 0.001 0.000 0.280 115 L C 0.602 177.498 176.870 0.043 0.000 1.055 115 L CA -0.177 54.736 54.840 0.123 0.000 0.863 115 L CB 0.590 42.749 42.059 0.168 0.000 1.245 115 L HN 0.737 nan 8.230 nan 0.000 0.432 116 A N 4.746 127.587 122.820 0.036 0.000 2.451 116 A HA 0.484 4.805 4.320 0.001 0.000 0.266 116 A C -0.123 177.428 177.584 -0.055 0.000 1.119 116 A CA -0.146 51.897 52.037 0.010 0.000 0.786 116 A CB -0.327 18.772 19.000 0.165 0.000 1.061 116 A HN 0.801 nan 8.150 nan 0.000 0.503 117 C N 1.278 120.431 119.300 -0.245 0.000 2.779 117 C HA 0.765 5.226 4.460 0.001 0.000 0.314 117 C C -1.133 173.508 174.990 -0.581 0.000 1.231 117 C CA -0.510 58.370 59.018 -0.229 0.000 1.652 117 C CB 1.107 28.789 27.740 -0.098 0.000 2.198 117 C HN 0.786 nan 8.230 nan 0.000 0.483 118 Y N 1.297 121.633 120.300 0.059 0.000 2.315 118 Y HA 0.315 4.865 4.550 0.001 0.000 0.324 118 Y C 0.246 176.172 175.900 0.043 0.000 1.062 118 Y CA -0.600 57.532 58.100 0.055 0.000 1.159 118 Y CB 0.616 39.110 38.460 0.057 0.000 1.145 118 Y HN 0.910 nan 8.280 nan 0.000 0.442 119 N N 1.427 120.204 118.700 0.129 0.000 2.780 119 N HA -0.161 4.579 4.740 0.001 0.000 0.247 119 N C 0.973 176.518 175.510 0.058 0.000 1.076 119 N CA 0.985 54.088 53.050 0.087 0.000 0.688 119 N CB -1.085 37.462 38.487 0.100 0.000 0.957 119 N HN 1.202 nan 8.380 nan 0.000 0.551 120 G N -1.391 107.429 108.800 0.033 0.000 2.196 120 G HA2 -0.353 3.608 3.960 0.001 0.000 0.268 120 G HA3 -0.353 3.608 3.960 0.001 0.000 0.268 120 G C 0.085 175.012 174.900 0.044 0.000 0.975 120 G CA 0.685 45.801 45.100 0.027 0.000 0.648 120 G HN 0.969 nan 8.290 nan 0.000 0.538 121 S N 1.036 116.775 115.700 0.064 0.000 2.433 121 S HA 0.658 5.129 4.470 0.001 0.000 0.310 121 S C -2.501 172.152 174.600 0.089 0.000 1.097 121 S CA -1.396 56.851 58.200 0.079 0.000 1.103 121 S CB 1.669 64.925 63.200 0.094 0.000 0.992 121 S HN 0.062 nan 8.310 nan 0.000 0.469 122 P HA 0.156 nan 4.420 nan 0.000 0.267 122 P C -0.079 177.288 177.300 0.112 0.000 1.209 122 P CA 0.056 63.201 63.100 0.076 0.000 0.763 122 P CB 1.158 32.894 31.700 0.059 0.000 0.816 123 S N 2.305 118.093 115.700 0.146 0.000 2.527 123 S HA 0.438 4.908 4.470 0.001 0.000 0.227 123 S C 0.581 175.266 174.600 0.141 0.000 1.059 123 S CA 0.634 58.945 58.200 0.185 0.000 0.919 123 S CB -0.078 63.330 63.200 0.347 0.000 0.805 123 S HN 0.585 nan 8.310 nan 0.000 0.500 124 G N -0.065 108.813 108.800 0.130 0.000 2.387 124 G HA2 0.466 4.427 3.960 0.001 0.000 0.294 124 G HA3 0.466 4.427 3.960 0.001 0.000 0.294 124 G C -2.151 172.814 174.900 0.108 0.000 1.509 124 G CA -0.053 45.109 45.100 0.104 0.000 0.806 124 G HN 0.536 nan 8.290 nan 0.000 0.546 125 V N 0.866 120.834 119.914 0.090 0.000 2.735 125 V HA 0.938 5.058 4.120 0.001 0.000 0.310 125 V C -1.361 174.781 176.094 0.080 0.000 1.061 125 V CA -0.830 61.506 62.300 0.061 0.000 0.913 125 V CB 1.567 33.442 31.823 0.087 0.000 1.005 125 V HN 1.474 nan 8.190 nan 0.000 0.428 126 Y N 2.906 123.168 120.300 -0.063 0.000 2.571 126 Y HA 0.790 5.341 4.550 0.001 0.000 0.341 126 Y C -0.888 174.903 175.900 -0.181 0.000 1.076 126 Y CA -1.306 56.711 58.100 -0.137 0.000 1.029 126 Y CB 1.579 39.935 38.460 -0.173 0.000 1.308 126 Y HN 0.597 nan 8.280 nan 0.000 0.461 127 Q N 2.566 122.339 119.800 -0.045 0.000 2.257 127 Q HA 0.711 5.052 4.340 0.001 0.000 0.255 127 Q C -0.793 175.086 176.000 -0.202 0.000 0.920 127 Q CA -0.284 55.390 55.803 -0.214 0.000 0.927 127 Q CB 1.242 29.815 28.738 -0.275 0.000 1.229 127 Q HN 1.047 nan 8.270 nan 0.000 0.433 128 C N 0.931 119.995 119.300 -0.393 0.000 3.323 128 C HA 1.040 5.500 4.460 0.001 0.000 0.324 128 C C -0.855 173.771 174.990 -0.607 0.000 1.428 128 C CA -0.623 58.143 59.018 -0.421 0.000 1.368 128 C CB 0.971 28.543 27.740 -0.280 0.000 1.731 128 C HN 0.977 nan 8.230 nan 0.000 0.455 129 A N 1.218 123.772 122.820 -0.444 0.000 2.350 129 A HA 0.766 5.087 4.320 0.001 0.000 0.324 129 A C -0.397 177.025 177.584 -0.269 0.000 1.118 129 A CA -0.434 51.396 52.037 -0.346 0.000 0.783 129 A CB 1.084 19.952 19.000 -0.220 0.000 1.236 129 A HN 1.525 nan 8.150 nan 0.000 0.457 130 M N 3.463 122.989 119.600 -0.124 0.000 2.341 130 M HA 0.223 4.704 4.480 0.001 0.000 0.336 130 M C 0.420 176.675 176.300 -0.076 0.000 1.489 130 M CA 0.022 55.306 55.300 -0.026 0.000 1.278 130 M CB -0.341 32.277 32.600 0.031 0.000 1.657 130 M HN 0.622 nan 8.290 nan 0.000 0.455 131 R N 5.218 125.679 120.500 -0.065 0.000 2.811 131 R HA 0.055 4.395 4.340 0.001 0.000 0.265 131 R C -1.723 174.525 176.300 -0.088 0.000 1.026 131 R CA -1.049 55.014 56.100 -0.062 0.000 1.142 131 R CB -0.454 29.834 30.300 -0.021 0.000 1.027 131 R HN 0.466 nan 8.270 nan 0.000 0.465 132 P HA -0.122 nan 4.420 nan 0.000 0.216 132 P C 0.511 177.746 177.300 -0.108 0.000 1.150 132 P CA 1.315 64.351 63.100 -0.107 0.000 0.837 132 P CB 0.099 31.762 31.700 -0.062 0.000 0.786 133 N N -1.680 117.022 118.700 0.002 0.000 2.421 133 N HA -0.127 4.614 4.740 0.001 0.000 0.201 133 N C 0.210 175.895 175.510 0.291 0.000 1.198 133 N CA 0.130 53.256 53.050 0.126 0.000 0.838 133 N CB -1.396 37.177 38.487 0.143 0.000 1.011 133 N HN 0.240 nan 8.380 nan 0.000 0.463 134 H N -2.159 117.016 119.070 0.176 0.000 3.415 134 H HA -0.163 4.394 4.556 0.001 0.000 0.213 134 H C -0.193 175.315 175.328 0.300 0.000 1.091 134 H CA 1.446 57.642 56.048 0.247 0.000 1.182 134 H CB -2.131 27.832 29.762 0.336 0.000 1.160 134 H HN 0.664 nan 8.280 nan 0.000 0.319 135 T N -1.202 113.534 114.554 0.303 0.000 2.936 135 T HA 0.681 5.031 4.350 0.001 0.000 0.282 135 T C 0.592 175.357 174.700 0.109 0.000 1.003 135 T CA -0.679 61.547 62.100 0.211 0.000 1.005 135 T CB 2.859 71.805 68.868 0.130 0.000 1.097 135 T HN 0.335 nan 8.240 nan 0.000 0.532 136 I N 0.002 120.631 120.570 0.100 0.000 2.447 136 I HA 0.448 4.618 4.170 0.001 0.000 0.287 136 I C -0.538 175.630 176.117 0.085 0.000 1.023 136 I CA -1.058 60.261 61.300 0.031 0.000 1.083 136 I CB 1.657 39.627 38.000 -0.050 0.000 1.245 136 I HN 0.666 nan 8.210 nan 0.000 0.434 137 K N 6.567 126.981 120.400 0.024 0.000 2.054 137 K HA 0.245 4.565 4.320 0.001 0.000 0.242 137 K C 0.322 176.958 176.600 0.059 0.000 1.157 137 K CA -0.041 56.268 56.287 0.038 0.000 1.079 137 K CB 0.305 32.792 32.500 -0.021 0.000 1.331 137 K HN 0.789 nan 8.250 nan 0.000 0.317 138 G N 0.560 109.479 108.800 0.198 0.000 4.487 138 G HA2 -0.021 3.939 3.960 0.001 0.000 0.339 138 G HA3 -0.021 3.939 3.960 0.001 0.000 0.339 138 G C 0.642 175.607 174.900 0.109 0.000 1.482 138 G CA -0.451 44.710 45.100 0.101 0.000 1.069 138 G HN 0.426 nan 8.290 nan 0.000 0.515 139 S N 1.011 116.776 115.700 0.108 0.000 2.461 139 S HA -0.092 4.378 4.470 0.001 0.000 0.249 139 S C 0.602 175.052 174.600 -0.250 0.000 1.012 139 S CA 0.809 59.017 58.200 0.014 0.000 0.982 139 S CB -0.287 62.839 63.200 -0.124 0.000 0.764 139 S HN 0.356 nan 8.310 nan 0.000 0.506 140 F N 1.229 121.083 119.950 -0.161 0.000 2.329 140 F HA 0.518 5.046 4.527 0.001 0.000 0.362 140 F C 0.138 175.860 175.800 -0.130 0.000 1.113 140 F CA -0.381 57.553 58.000 -0.110 0.000 1.212 140 F CB 0.689 39.612 39.000 -0.129 0.000 1.509 140 F HN -0.036 nan 8.300 nan 0.000 0.546 141 L N 2.955 124.103 121.223 -0.125 0.000 2.918 141 L HA 0.073 4.414 4.340 0.001 0.000 0.337 141 L C -0.249 176.606 176.870 -0.024 0.000 1.288 141 L CA -0.380 54.299 54.840 -0.268 0.000 0.735 141 L CB 0.173 41.654 42.059 -0.964 0.000 1.134 141 L HN 0.335 nan 8.230 nan 0.000 0.558 142 N N 0.730 119.531 118.700 0.169 0.000 3.254 142 N HA 0.364 5.104 4.740 0.001 0.000 0.308 142 N C 0.941 176.657 175.510 0.343 0.000 1.281 142 N CA 0.462 53.640 53.050 0.213 0.000 1.212 142 N CB 0.648 39.202 38.487 0.111 0.000 1.478 142 N HN 0.389 nan 8.380 nan 0.000 0.548 143 G N -0.889 108.103 108.800 0.320 0.000 2.151 143 G HA2 -0.214 3.747 3.960 0.001 0.000 0.140 143 G HA3 -0.214 3.747 3.960 0.001 0.000 0.140 143 G C 0.255 175.281 174.900 0.209 0.000 1.020 143 G CA 0.018 45.308 45.100 0.317 0.000 0.688 143 G HN 0.714 nan 8.290 nan 0.000 0.500 144 S N -0.828 114.889 115.700 0.028 0.000 2.561 144 S HA 0.436 4.907 4.470 0.001 0.000 0.245 144 S C 0.979 175.591 174.600 0.020 0.000 1.001 144 S CA 0.061 58.115 58.200 -0.243 0.000 1.002 144 S CB -0.204 62.677 63.200 -0.532 0.000 0.805 144 S HN 0.646 nan 8.310 nan 0.000 0.458 145 C N 1.895 121.295 119.300 0.168 0.000 2.597 145 C HA 0.478 4.938 4.460 0.001 0.000 0.412 145 C C 1.938 176.898 174.990 -0.050 0.000 1.348 145 C CA 1.356 60.445 59.018 0.119 0.000 1.769 145 C CB -0.566 27.223 27.740 0.083 0.000 2.641 145 C HN 1.066 nan 8.230 nan 0.000 0.612 146 G N 2.883 111.596 108.800 -0.145 0.000 2.213 146 G HA2 -0.208 3.752 3.960 0.001 0.000 0.236 146 G HA3 -0.208 3.752 3.960 0.001 0.000 0.236 146 G C 0.264 175.098 174.900 -0.109 0.000 0.991 146 G CA 0.250 45.242 45.100 -0.180 0.000 0.629 146 G HN 0.784 nan 8.290 nan 0.000 0.517 147 S N -0.042 115.635 115.700 -0.038 0.000 2.579 147 S HA 0.552 5.022 4.470 0.001 0.000 0.275 147 S C 0.605 175.236 174.600 0.051 0.000 1.345 147 S CA 0.246 58.444 58.200 -0.003 0.000 1.031 147 S CB 1.784 64.984 63.200 -0.001 0.000 0.892 147 S HN 1.598 nan 8.310 nan 0.000 0.529 148 V N -0.119 119.852 119.914 0.095 0.000 2.960 148 V HA 1.015 5.136 4.120 0.001 0.000 0.315 148 V C 0.242 176.577 176.094 0.402 0.000 1.087 148 V CA -0.905 61.501 62.300 0.177 0.000 0.982 148 V CB 1.498 33.347 31.823 0.044 0.000 1.039 148 V HN 0.842 nan 8.190 nan 0.000 0.437 149 G N 1.788 110.853 108.800 0.442 0.000 2.400 149 G HA2 0.849 4.810 3.960 0.001 0.000 0.333 149 G HA3 0.849 4.810 3.960 0.001 0.000 0.333 149 G C -1.188 173.956 174.900 0.407 0.000 1.143 149 G CA -0.579 44.769 45.100 0.414 0.000 0.914 149 G HN 1.619 nan 8.290 nan 0.000 0.480 150 F N -0.830 119.209 119.950 0.149 0.000 2.773 150 F HA 0.627 5.154 4.527 0.001 0.000 0.314 150 F C -1.220 174.547 175.800 -0.054 0.000 1.160 150 F CA -1.545 56.454 58.000 -0.001 0.000 0.920 150 F CB 1.368 40.332 39.000 -0.061 0.000 1.323 150 F HN 0.364 nan 8.300 nan 0.000 0.457 151 N N 0.935 119.505 118.700 -0.216 0.000 2.262 151 N HA 0.636 5.377 4.740 0.001 0.000 0.295 151 N C -1.769 173.329 175.510 -0.688 0.000 1.161 151 N CA -0.537 52.131 53.050 -0.637 0.000 0.767 151 N CB 3.051 41.346 38.487 -0.320 0.000 1.499 151 N HN 0.635 nan 8.380 nan 0.000 0.476 152 I N 1.069 120.839 120.570 -1.333 0.000 2.439 152 I HA 0.122 4.292 4.170 0.001 0.000 0.283 152 I C -0.811 175.111 176.117 -0.325 0.000 1.023 152 I CA -0.596 60.348 61.300 -0.593 0.000 1.100 152 I CB 1.682 39.501 38.000 -0.302 0.000 1.238 152 I HN 0.377 nan 8.210 nan 0.000 0.445 153 D N 6.021 126.344 120.400 -0.129 0.000 2.467 153 D HA 0.322 4.963 4.640 0.001 0.000 0.220 153 D C 0.154 176.536 176.300 0.138 0.000 1.103 153 D CA 0.304 54.316 54.000 0.020 0.000 0.886 153 D CB 0.441 41.273 40.800 0.054 0.000 1.025 153 D HN 0.407 nan 8.370 nan 0.000 0.514 154 Y N 2.229 122.569 120.300 0.065 0.000 2.802 154 Y HA -0.431 4.120 4.550 0.001 0.000 0.472 154 Y C 1.577 177.494 175.900 0.029 0.000 1.142 154 Y CA 2.025 60.156 58.100 0.051 0.000 2.747 154 Y CB -1.109 37.372 38.460 0.035 0.000 1.149 154 Y HN 0.654 nan 8.280 nan 0.000 0.613 155 D N -0.726 119.799 120.400 0.208 0.000 2.520 155 D HA 0.172 4.813 4.640 0.001 0.000 0.223 155 D C 0.089 176.410 176.300 0.036 0.000 1.186 155 D CA 0.711 54.768 54.000 0.096 0.000 0.821 155 D CB -0.272 40.575 40.800 0.078 0.000 1.072 155 D HN 0.312 nan 8.370 nan 0.000 0.518 156 C N 1.499 120.814 119.300 0.026 0.000 2.350 156 C HA 0.651 5.111 4.460 0.001 0.000 0.348 156 C C -0.042 174.896 174.990 -0.087 0.000 1.260 156 C CA -0.231 58.770 59.018 -0.028 0.000 1.966 156 C CB 0.621 28.343 27.740 -0.030 0.000 2.380 156 C HN 0.095 nan 8.230 nan 0.000 0.535 157 V N 6.157 125.986 119.914 -0.142 0.000 2.394 157 V HA 0.413 4.533 4.120 0.001 0.000 0.282 157 V C 0.196 176.068 176.094 -0.369 0.000 1.031 157 V CA -0.049 62.063 62.300 -0.314 0.000 0.881 157 V CB 1.667 33.169 31.823 -0.536 0.000 0.982 157 V HN 0.959 nan 8.190 nan 0.000 0.451 158 S N 5.301 120.819 115.700 -0.303 0.000 2.461 158 S HA 0.588 5.059 4.470 0.001 0.000 0.322 158 S C -0.548 173.975 174.600 -0.127 0.000 1.063 158 S CA -0.343 57.763 58.200 -0.156 0.000 1.120 158 S CB 0.091 63.243 63.200 -0.080 0.000 0.968 158 S HN 0.446 nan 8.310 nan 0.000 0.467 159 F N 1.983 122.034 119.950 0.169 0.000 2.438 159 F HA 0.241 4.768 4.527 0.001 0.000 0.356 159 F C 1.540 177.344 175.800 0.008 0.000 1.099 159 F CA -1.059 56.998 58.000 0.094 0.000 1.185 159 F CB 0.381 39.400 39.000 0.033 0.000 1.115 159 F HN 0.721 nan 8.300 nan 0.000 0.526 160 C N 1.459 120.833 119.300 0.124 0.000 3.724 160 C HA 0.432 4.892 4.460 0.001 0.000 0.327 160 C C -0.426 174.599 174.990 0.059 0.000 1.490 160 C CA -0.699 58.333 59.018 0.023 0.000 1.825 160 C CB -1.208 26.471 27.740 -0.103 0.000 2.613 160 C HN 0.701 nan 8.230 nan 0.000 0.692 161 Y N 0.997 121.206 120.300 -0.151 0.000 2.544 161 Y HA 0.702 5.253 4.550 0.001 0.000 0.342 161 Y C -1.095 174.788 175.900 -0.028 0.000 1.062 161 Y CA -1.161 56.882 58.100 -0.094 0.000 1.023 161 Y CB 1.671 39.926 38.460 -0.342 0.000 1.308 161 Y HN 0.242 nan 8.280 nan 0.000 0.457 162 M N 5.679 124.814 119.600 -0.774 0.000 2.213 162 M HA 0.307 4.788 4.480 0.001 0.000 0.286 162 M C -1.891 173.952 176.300 -0.761 0.000 1.008 162 M CA -0.729 54.241 55.300 -0.550 0.000 0.937 162 M CB 0.972 33.361 32.600 -0.353 0.000 1.600 162 M HN 0.948 nan 8.290 nan 0.000 0.450 163 H N 3.226 122.009 119.070 -0.479 0.000 2.848 163 H HA 0.228 4.784 4.556 0.001 0.000 0.341 163 H C -0.250 174.998 175.328 -0.133 0.000 1.060 163 H CA 1.335 57.288 56.048 -0.159 0.000 1.444 163 H CB 0.584 30.412 29.762 0.110 0.000 1.446 163 H HN 0.701 nan 8.280 nan 0.000 0.583 164 H N 3.003 121.684 119.070 -0.649 0.000 2.602 164 H HA 0.217 4.774 4.556 0.001 0.000 0.222 164 H C -0.003 175.197 175.328 -0.214 0.000 0.886 164 H CA 0.169 56.052 56.048 -0.276 0.000 1.008 164 H CB 0.862 30.526 29.762 -0.163 0.000 1.380 164 H HN 0.458 nan 8.280 nan 0.000 0.417 165 M N 0.369 119.865 119.600 -0.174 0.000 2.618 165 M HA 0.201 4.681 4.480 0.001 0.000 0.281 165 M C -0.746 175.672 176.300 0.195 0.000 1.267 165 M CA -0.491 54.822 55.300 0.022 0.000 0.845 165 M CB 2.987 35.651 32.600 0.106 0.000 1.732 165 M HN -0.142 nan 8.290 nan 0.000 0.461 166 E N 1.332 121.645 120.200 0.188 0.000 2.511 166 E HA 0.305 4.655 4.350 0.001 0.000 0.214 166 E C -0.987 175.593 176.600 -0.035 0.000 1.062 166 E CA -0.282 56.228 56.400 0.184 0.000 1.213 166 E CB -0.139 29.691 29.700 0.217 0.000 1.214 166 E HN 0.362 nan 8.360 nan 0.000 0.441 167 L N 2.047 123.224 121.223 -0.077 0.000 3.409 167 L HA -0.166 4.174 4.340 0.001 0.000 0.366 167 L C -2.117 174.698 176.870 -0.091 0.000 0.947 167 L CA 0.248 55.020 54.840 -0.112 0.000 0.866 167 L CB -0.270 41.656 42.059 -0.222 0.000 1.397 167 L HN 0.101 nan 8.230 nan 0.000 0.622 168 P HA 0.082 nan 4.420 nan 0.000 0.257 168 P C -0.358 176.926 177.300 -0.027 0.000 1.359 168 P CA 0.575 63.656 63.100 -0.031 0.000 1.239 168 P CB 0.168 31.863 31.700 -0.008 0.000 1.549 169 T N 0.504 115.029 114.554 -0.049 0.000 5.337 169 T HA 0.310 4.661 4.350 0.001 0.000 0.331 169 T C 0.490 175.149 174.700 -0.068 0.000 0.900 169 T CA -0.193 61.886 62.100 -0.035 0.000 0.436 169 T CB -0.835 68.027 68.868 -0.011 0.000 0.540 169 T HN 0.546 nan 8.240 nan 0.000 0.262 170 G N 2.158 110.898 108.800 -0.100 0.000 2.641 170 G HA2 0.134 4.095 3.960 0.001 0.000 0.254 170 G HA3 0.134 4.095 3.960 0.001 0.000 0.254 170 G C 0.326 175.068 174.900 -0.264 0.000 1.315 170 G CA 0.257 45.269 45.100 -0.148 0.000 0.907 170 G HN 2.101 nan 8.290 nan 0.000 0.572 171 V N -4.475 115.262 119.914 -0.294 0.000 3.806 171 V HA 0.056 4.177 4.120 0.001 0.000 0.541 171 V C -0.193 175.520 176.094 -0.634 0.000 0.683 171 V CA 1.962 64.090 62.300 -0.286 0.000 2.106 171 V CB -1.018 30.747 31.823 -0.096 0.000 2.499 171 V HN 2.459 nan 8.190 nan 0.000 0.520 172 H N 1.774 120.901 119.070 0.095 0.000 2.821 172 H HA 0.949 5.505 4.556 0.001 0.000 0.373 172 H C 0.266 175.703 175.328 0.181 0.000 1.165 172 H CA 0.062 56.228 56.048 0.197 0.000 1.154 172 H CB 1.926 31.940 29.762 0.421 0.000 1.765 172 H HN 1.430 nan 8.280 nan 0.000 0.549 173 A N 1.212 124.176 122.820 0.240 0.000 2.350 173 A HA 0.835 5.156 4.320 0.001 0.000 0.324 173 A C 0.104 177.889 177.584 0.335 0.000 1.118 173 A CA 0.048 52.204 52.037 0.198 0.000 0.783 173 A CB 1.086 19.947 19.000 -0.232 0.000 1.236 173 A HN 0.852 nan 8.150 nan 0.000 0.457 174 G N -0.633 108.390 108.800 0.372 0.000 2.975 174 G HA2 0.656 4.617 3.960 0.001 0.000 0.291 174 G HA3 0.656 4.617 3.960 0.001 0.000 0.291 174 G C -0.810 173.771 174.900 -0.532 0.000 1.334 174 G CA -0.239 44.781 45.100 -0.134 0.000 0.843 174 G HN 0.799 nan 8.290 nan 0.000 0.548 175 T N 0.190 114.341 114.554 -0.673 0.000 2.907 175 T HA 0.555 4.905 4.350 0.001 0.000 0.290 175 T C -0.904 173.506 174.700 -0.483 0.000 1.066 175 T CA -0.360 61.297 62.100 -0.737 0.000 1.012 175 T CB 1.683 70.010 68.868 -0.903 0.000 1.184 175 T HN 0.756 nan 8.240 nan 0.000 0.522 176 D N 0.612 120.651 120.400 -0.602 0.000 2.432 176 D HA 0.181 4.822 4.640 0.001 0.000 0.258 176 D C 0.847 176.908 176.300 -0.398 0.000 1.146 176 D CA -0.785 52.975 54.000 -0.400 0.000 1.015 176 D CB 0.414 40.957 40.800 -0.429 0.000 1.107 176 D HN 0.163 nan 8.370 nan 0.000 0.529 177 L N -0.228 120.705 121.223 -0.482 0.000 2.762 177 L HA 0.041 4.382 4.340 0.001 0.000 0.250 177 L C 1.027 177.441 176.870 -0.761 0.000 1.160 177 L CA 1.158 55.459 54.840 -0.899 0.000 0.951 177 L CB -1.597 39.405 42.059 -1.761 0.000 1.148 177 L HN 0.687 nan 8.230 nan 0.000 0.424 178 E N -1.300 118.678 120.200 -0.370 0.000 2.641 178 E HA 0.230 4.581 4.350 0.001 0.000 0.224 178 E C 1.374 177.892 176.600 -0.138 0.000 0.951 178 E CA 0.650 56.955 56.400 -0.158 0.000 1.102 178 E CB 0.522 30.181 29.700 -0.069 0.000 1.091 178 E HN 0.331 nan 8.360 nan 0.000 0.507 179 G N 1.414 110.088 108.800 -0.210 0.000 2.241 179 G HA2 -0.302 3.658 3.960 0.001 0.000 0.244 179 G HA3 -0.302 3.658 3.960 0.001 0.000 0.244 179 G C 0.079 174.846 174.900 -0.221 0.000 0.998 179 G CA 0.284 45.272 45.100 -0.187 0.000 0.621 179 G HN 0.199 nan 8.290 nan 0.000 0.519 180 K N 0.449 120.713 120.400 -0.228 0.000 2.339 180 K HA 0.457 4.778 4.320 0.001 0.000 0.286 180 K C 0.012 176.433 176.600 -0.299 0.000 1.050 180 K CA -0.561 55.612 56.287 -0.190 0.000 0.956 180 K CB 0.634 33.034 32.500 -0.166 0.000 0.990 180 K HN 0.102 nan 8.250 nan 0.000 0.475 181 F N 1.941 121.725 119.950 -0.277 0.000 2.545 181 F HA -0.015 4.512 4.527 0.001 0.000 0.348 181 F C 0.402 176.097 175.800 -0.174 0.000 1.163 181 F CA 0.426 58.298 58.000 -0.213 0.000 1.331 181 F CB 0.330 39.278 39.000 -0.087 0.000 1.138 181 F HN 0.361 nan 8.300 nan 0.000 0.602 182 Y N 1.942 122.371 120.300 0.215 0.000 2.367 182 Y HA 0.507 5.057 4.550 0.001 0.000 0.342 182 Y C 0.626 176.711 175.900 0.308 0.000 0.979 182 Y CA -0.258 57.980 58.100 0.231 0.000 1.161 182 Y CB 0.905 39.575 38.460 0.349 0.000 1.155 182 Y HN 0.803 nan 8.280 nan 0.000 0.503 183 G N 4.736 113.494 108.800 -0.070 0.000 2.712 183 G HA2 -0.149 3.812 3.960 0.001 0.000 0.683 183 G HA3 -0.149 3.812 3.960 0.001 0.000 0.683 183 G C -2.568 172.115 174.900 -0.361 0.000 1.320 183 G CA -1.054 43.920 45.100 -0.210 0.000 0.847 183 G HN 0.491 nan 8.290 nan 0.000 0.553 184 P HA 0.330 nan 4.420 nan 0.000 0.246 184 P C -0.475 176.378 177.300 -0.743 0.000 1.686 184 P CA 0.195 62.930 63.100 -0.609 0.000 0.867 184 P CB -0.661 30.743 31.700 -0.493 0.000 1.733 185 F N 0.318 120.182 119.950 -0.144 0.000 2.483 185 F HA 0.511 5.039 4.527 0.001 0.000 0.329 185 F C 0.890 176.161 175.800 -0.882 0.000 1.064 185 F CA -1.246 56.548 58.000 -0.342 0.000 0.986 185 F CB 1.401 40.321 39.000 -0.134 0.000 1.218 185 F HN -0.183 nan 8.300 nan 0.000 0.484 186 V N -2.310 117.261 119.914 -0.571 0.000 3.078 186 V HA 0.507 4.628 4.120 0.001 0.000 0.311 186 V C -0.811 175.042 176.094 -0.401 0.000 1.138 186 V CA -1.126 60.780 62.300 -0.657 0.000 1.007 186 V CB 1.970 33.632 31.823 -0.269 0.000 1.045 186 V HN 0.603 nan 8.190 nan 0.000 0.432 187 D N 2.702 122.991 120.400 -0.185 0.000 2.662 187 D HA 0.246 4.886 4.640 0.001 0.000 0.228 187 D C 0.152 176.553 176.300 0.169 0.000 1.090 187 D CA 0.832 54.915 54.000 0.137 0.000 1.118 187 D CB -0.396 40.527 40.800 0.205 0.000 1.129 187 D HN 0.621 nan 8.370 nan 0.000 0.472 188 R N 0.455 120.995 120.500 0.067 0.000 2.604 188 R HA 0.075 4.416 4.340 0.001 0.000 0.270 188 R C -0.455 175.858 176.300 0.021 0.000 1.052 188 R CA -0.608 55.525 56.100 0.055 0.000 0.902 188 R CB 1.135 31.461 30.300 0.043 0.000 1.233 188 R HN -0.138 nan 8.270 nan 0.000 0.455 189 Q N 2.103 121.908 119.800 0.009 0.000 2.600 189 Q HA 0.064 4.405 4.340 0.001 0.000 0.276 189 Q C -0.518 175.485 176.000 0.006 0.000 1.006 189 Q CA 0.402 56.206 55.803 0.001 0.000 0.942 189 Q CB 0.205 28.940 28.738 -0.006 0.000 1.383 189 Q HN 0.570 nan 8.270 nan 0.000 0.414 190 T N -3.349 111.212 114.554 0.012 0.000 2.812 190 T HA 0.627 4.978 4.350 0.001 0.000 0.282 190 T C 0.130 174.844 174.700 0.022 0.000 0.990 190 T CA -0.866 61.242 62.100 0.013 0.000 0.960 190 T CB 1.829 70.703 68.868 0.009 0.000 0.948 190 T HN 0.248 nan 8.240 nan 0.000 0.438 191 A N 3.611 126.444 122.820 0.021 0.000 2.573 191 A HA 0.163 4.483 4.320 0.001 0.000 0.266 191 A C 0.359 177.970 177.584 0.045 0.000 1.007 191 A CA 0.500 52.554 52.037 0.028 0.000 0.878 191 A CB -0.589 18.424 19.000 0.021 0.000 0.886 191 A HN 0.867 nan 8.150 nan 0.000 0.507 192 Q N 0.489 120.333 119.800 0.072 0.000 2.372 192 Q HA 0.659 5.000 4.340 0.001 0.000 0.273 192 Q C -0.462 175.630 176.000 0.155 0.000 1.078 192 Q CA -0.416 55.465 55.803 0.130 0.000 0.806 192 Q CB 2.463 31.332 28.738 0.219 0.000 1.332 192 Q HN 1.017 nan 8.270 nan 0.000 0.435 193 A N 0.981 123.907 122.820 0.178 0.000 2.337 193 A HA 0.863 5.183 4.320 0.001 0.000 0.331 193 A C -0.905 176.855 177.584 0.294 0.000 1.137 193 A CA -0.546 51.593 52.037 0.170 0.000 0.807 193 A CB 1.280 20.338 19.000 0.096 0.000 1.250 193 A HN 0.725 nan 8.150 nan 0.000 0.468 194 A N 1.263 124.237 122.820 0.257 0.000 2.362 194 A HA 0.572 4.892 4.320 0.001 0.000 0.276 194 A C 0.938 178.645 177.584 0.205 0.000 1.153 194 A CA 0.248 52.487 52.037 0.336 0.000 0.813 194 A CB -0.346 18.778 19.000 0.207 0.000 1.081 194 A HN 1.778 nan 8.150 nan 0.000 0.507 195 G N 1.546 110.461 108.800 0.191 0.000 2.750 195 G HA2 0.366 4.326 3.960 0.001 0.000 0.250 195 G HA3 0.366 4.326 3.960 0.001 0.000 0.250 195 G C 0.373 175.328 174.900 0.091 0.000 1.230 195 G CA 0.049 45.212 45.100 0.104 0.000 0.883 195 G HN 0.783 nan 8.290 nan 0.000 0.573 196 T N 0.558 115.149 114.554 0.061 0.000 2.946 196 T HA 0.190 4.540 4.350 0.001 0.000 0.311 196 T C 0.051 174.779 174.700 0.047 0.000 1.063 196 T CA 0.589 62.717 62.100 0.046 0.000 1.139 196 T CB 0.874 69.762 68.868 0.034 0.000 0.994 196 T HN 0.545 nan 8.240 nan 0.000 0.547 197 D N 0.598 121.017 120.400 0.032 0.000 2.299 197 D HA 0.631 5.272 4.640 0.001 0.000 0.243 197 D C -0.118 176.179 176.300 -0.005 0.000 0.982 197 D CA -0.360 53.650 54.000 0.016 0.000 0.924 197 D CB 1.428 42.234 40.800 0.011 0.000 1.238 197 D HN 0.614 nan 8.370 nan 0.000 0.484 198 T N -1.849 112.687 114.554 -0.030 0.000 2.887 198 T HA 0.599 4.949 4.350 0.001 0.000 0.292 198 T C -0.183 174.436 174.700 -0.135 0.000 1.087 198 T CA -0.814 61.253 62.100 -0.056 0.000 1.009 198 T CB 1.159 70.010 68.868 -0.029 0.000 1.203 198 T HN 0.188 nan 8.240 nan 0.000 0.518 199 T N 1.333 115.733 114.554 -0.257 0.000 2.909 199 T HA 0.440 4.791 4.350 0.001 0.000 0.289 199 T C 0.386 174.859 174.700 -0.379 0.000 1.005 199 T CA -0.518 61.314 62.100 -0.446 0.000 1.084 199 T CB 0.131 68.416 68.868 -0.970 0.000 0.975 199 T HN 0.502 nan 8.240 nan 0.000 0.509 200 I N 3.795 124.198 120.570 -0.279 0.000 2.270 200 I HA 0.049 4.220 4.170 0.001 0.000 0.300 200 I C 1.723 177.775 176.117 -0.109 0.000 1.186 200 I CA -0.225 60.977 61.300 -0.162 0.000 1.431 200 I CB -0.135 37.799 38.000 -0.111 0.000 1.485 200 I HN 0.762 nan 8.210 nan 0.000 0.650 201 T N 4.074 118.600 114.554 -0.045 0.000 2.653 201 T HA -0.258 4.093 4.350 0.001 0.000 0.268 201 T C 1.867 176.634 174.700 0.111 0.000 1.035 201 T CA 1.511 63.722 62.100 0.185 0.000 1.154 201 T CB -0.130 68.927 68.868 0.316 0.000 0.862 201 T HN 0.481 nan 8.240 nan 0.000 0.441 202 L N 2.143 123.345 121.223 -0.036 0.000 1.990 202 L HA -0.134 4.206 4.340 0.001 0.000 0.213 202 L C 1.931 178.851 176.870 0.083 0.000 1.072 202 L CA 1.857 56.684 54.840 -0.022 0.000 0.755 202 L CB -0.967 41.018 42.059 -0.124 0.000 0.889 202 L HN 0.139 nan 8.230 nan 0.000 0.432 203 N N -0.688 118.057 118.700 0.075 0.000 2.188 203 N HA -0.125 4.615 4.740 0.001 0.000 0.184 203 N C 1.895 177.522 175.510 0.194 0.000 1.018 203 N CA 1.575 54.708 53.050 0.138 0.000 0.858 203 N CB -0.586 37.959 38.487 0.096 0.000 0.989 203 N HN 0.301 nan 8.380 nan 0.000 0.426 204 V N 1.514 121.527 119.914 0.164 0.000 2.490 204 V HA -0.154 3.966 4.120 0.001 0.000 0.250 204 V C 2.269 178.519 176.094 0.259 0.000 1.061 204 V CA 1.129 63.569 62.300 0.234 0.000 1.064 204 V CB -0.477 31.509 31.823 0.273 0.000 0.670 204 V HN 0.223 nan 8.190 nan 0.000 0.461 205 L N -0.019 121.325 121.223 0.202 0.000 2.072 205 L HA -0.074 4.267 4.340 0.001 0.000 0.205 205 L C 2.740 179.763 176.870 0.256 0.000 1.079 205 L CA 1.422 56.359 54.840 0.161 0.000 0.752 205 L CB -0.813 41.343 42.059 0.161 0.000 0.906 205 L HN 0.323 nan 8.230 nan 0.000 0.436 206 A N -0.566 122.421 122.820 0.278 0.000 1.940 206 A HA -0.276 4.044 4.320 0.001 0.000 0.219 206 A C 2.012 179.724 177.584 0.214 0.000 1.176 206 A CA 1.627 53.831 52.037 0.280 0.000 0.631 206 A CB -1.009 18.134 19.000 0.238 0.000 0.814 206 A HN 0.622 nan 8.150 nan 0.000 0.446 207 W N 0.721 122.010 121.300 -0.020 0.000 2.355 207 W HA -0.146 4.514 4.660 0.001 0.000 0.309 207 W C 1.835 178.189 176.519 -0.276 0.000 1.206 207 W CA 1.827 59.050 57.345 -0.202 0.000 1.284 207 W CB -0.565 28.814 29.460 -0.135 0.000 1.145 207 W HN 0.258 nan 8.180 nan 0.000 0.502 208 L N -0.728 120.341 121.223 -0.256 0.000 2.042 208 L HA -0.297 4.043 4.340 0.001 0.000 0.210 208 L C 2.405 179.072 176.870 -0.338 0.000 1.076 208 L CA 1.566 56.094 54.840 -0.520 0.000 0.749 208 L CB -1.312 40.510 42.059 -0.396 0.000 0.893 208 L HN -0.014 nan 8.230 nan 0.000 0.432 209 Y N 0.042 120.250 120.300 -0.153 0.000 2.207 209 Y HA -0.260 4.291 4.550 0.001 0.000 0.287 209 Y C 2.643 178.416 175.900 -0.212 0.000 1.156 209 Y CA 1.220 59.244 58.100 -0.126 0.000 1.182 209 Y CB -0.702 37.712 38.460 -0.078 0.000 0.979 209 Y HN 0.139 nan 8.280 nan 0.000 0.521 210 A N -0.065 122.634 122.820 -0.203 0.000 1.908 210 A HA -0.175 4.146 4.320 0.001 0.000 0.218 210 A C 2.463 179.770 177.584 -0.462 0.000 1.181 210 A CA 1.944 53.724 52.037 -0.428 0.000 0.627 210 A CB -1.278 17.168 19.000 -0.922 0.000 0.818 210 A HN 0.405 nan 8.150 nan 0.000 0.445 211 A N -0.731 121.758 122.820 -0.553 0.000 1.972 211 A HA 0.027 4.347 4.320 0.001 0.000 0.219 211 A C 2.211 179.690 177.584 -0.175 0.000 1.169 211 A CA 1.772 53.570 52.037 -0.399 0.000 0.635 211 A CB -0.763 17.954 19.000 -0.472 0.000 0.810 211 A HN 0.384 nan 8.150 nan 0.000 0.446 212 V N 0.056 119.891 119.914 -0.131 0.000 2.379 212 V HA -0.206 3.914 4.120 0.001 0.000 0.245 212 V C 2.351 178.390 176.094 -0.092 0.000 1.044 212 V CA 1.776 64.001 62.300 -0.125 0.000 1.036 212 V CB -0.580 31.164 31.823 -0.132 0.000 0.664 212 V HN 0.571 nan 8.190 nan 0.000 0.453 213 I N 0.461 120.988 120.570 -0.072 0.000 2.454 213 I HA -0.190 3.981 4.170 0.001 0.000 0.254 213 I C 1.828 177.909 176.117 -0.060 0.000 1.156 213 I CA 1.243 62.513 61.300 -0.050 0.000 1.433 213 I CB -0.339 37.639 38.000 -0.037 0.000 1.082 213 I HN 0.373 nan 8.210 nan 0.000 0.432 214 N N 0.926 119.571 118.700 -0.091 0.000 2.383 214 N HA 0.043 4.783 4.740 0.001 0.000 0.192 214 N C 0.949 176.425 175.510 -0.056 0.000 1.141 214 N CA 0.834 53.842 53.050 -0.069 0.000 0.851 214 N CB 0.714 39.145 38.487 -0.094 0.000 0.976 214 N HN 0.452 nan 8.380 nan 0.000 0.465 215 G N 1.367 110.129 108.800 -0.063 0.000 2.165 215 G HA2 -0.189 3.771 3.960 0.001 0.000 0.226 215 G HA3 -0.189 3.771 3.960 0.001 0.000 0.226 215 G C -0.651 174.220 174.900 -0.049 0.000 1.035 215 G CA -0.213 44.855 45.100 -0.053 0.000 0.744 215 G HN 0.322 nan 8.290 nan 0.000 0.501 216 D N -0.855 119.505 120.400 -0.067 0.000 2.629 216 D HA 0.640 5.280 4.640 0.001 0.000 0.250 216 D C 1.069 177.241 176.300 -0.214 0.000 1.126 216 D CA -0.746 53.237 54.000 -0.028 0.000 0.852 216 D CB 1.079 41.923 40.800 0.074 0.000 1.335 216 D HN 0.171 nan 8.370 nan 0.000 0.518 217 R N 2.314 122.645 120.500 -0.282 0.000 2.539 217 R HA 0.093 4.434 4.340 0.001 0.000 0.342 217 R C 1.748 177.669 176.300 -0.633 0.000 0.941 217 R CA -0.319 55.423 56.100 -0.597 0.000 1.146 217 R CB 0.416 30.509 30.300 -0.345 0.000 1.541 217 R HN 0.582 nan 8.270 nan 0.000 0.525 218 W N 1.569 122.669 121.300 -0.334 0.000 2.341 218 W HA -0.247 4.414 4.660 0.001 0.000 0.283 218 W C 0.610 177.040 176.519 -0.149 0.000 1.215 218 W CA 0.949 58.189 57.345 -0.175 0.000 1.211 218 W CB -0.754 28.688 29.460 -0.030 0.000 1.131 218 W HN 0.046 nan 8.180 nan 0.000 0.552 219 F N 0.474 119.771 119.950 -1.089 0.000 2.780 219 F HA 0.378 4.905 4.527 0.001 0.000 0.299 219 F C 1.001 176.501 175.800 -0.500 0.000 1.146 219 F CA -0.574 56.763 58.000 -1.105 0.000 1.428 219 F CB -1.303 36.779 39.000 -1.531 0.000 1.115 219 F HN -0.333 nan 8.300 nan 0.000 0.583 220 L N 2.282 123.100 121.223 -0.676 0.000 2.464 220 L HA 0.234 4.574 4.340 0.001 0.000 0.264 220 L C -0.211 176.510 176.870 -0.248 0.000 1.199 220 L CA -0.568 54.017 54.840 -0.425 0.000 0.818 220 L CB 0.421 42.194 42.059 -0.476 0.000 1.102 220 L HN 0.339 nan 8.230 nan 0.000 0.473 221 N N -0.405 118.171 118.700 -0.208 0.000 2.902 221 N HA 0.289 5.029 4.740 0.001 0.000 0.268 221 N C -0.203 175.119 175.510 -0.313 0.000 1.450 221 N CA -1.177 51.723 53.050 -0.251 0.000 0.819 221 N CB 0.710 39.067 38.487 -0.217 0.000 1.540 221 N HN 0.476 nan 8.380 nan 0.000 0.545 222 R N -0.899 119.281 120.500 -0.534 0.000 2.313 222 R HA 0.286 4.626 4.340 0.001 0.000 0.199 222 R C -0.373 175.713 176.300 -0.356 0.000 0.958 222 R CA 0.082 55.910 56.100 -0.454 0.000 1.047 222 R CB -0.577 29.441 30.300 -0.471 0.000 0.955 222 R HN 0.366 nan 8.270 nan 0.000 0.481 223 F N 0.120 120.052 119.950 -0.029 0.000 2.364 223 F HA 0.470 4.997 4.527 0.001 0.000 0.316 223 F C 0.837 176.623 175.800 -0.023 0.000 1.133 223 F CA -0.828 57.160 58.000 -0.019 0.000 1.051 223 F CB 1.345 40.339 39.000 -0.009 0.000 1.342 223 F HN -0.178 nan 8.300 nan 0.000 0.507 224 T N -1.014 113.681 114.554 0.235 0.000 2.792 224 T HA 0.592 4.943 4.350 0.001 0.000 0.303 224 T C -1.226 173.527 174.700 0.089 0.000 1.310 224 T CA -0.338 61.828 62.100 0.110 0.000 1.007 224 T CB 1.765 70.676 68.868 0.072 0.000 1.335 224 T HN 0.662 nan 8.240 nan 0.000 0.504 225 T N 1.387 115.977 114.554 0.060 0.000 2.821 225 T HA 0.624 4.974 4.350 0.001 0.000 0.306 225 T C -0.714 174.023 174.700 0.062 0.000 1.313 225 T CA -0.652 61.487 62.100 0.064 0.000 1.012 225 T CB 1.616 70.544 68.868 0.099 0.000 1.298 225 T HN 0.972 nan 8.240 nan 0.000 0.502 226 T N 0.332 114.931 114.554 0.074 0.000 2.918 226 T HA 0.488 4.839 4.350 0.001 0.000 0.283 226 T C 1.338 176.108 174.700 0.118 0.000 1.001 226 T CA -0.792 61.353 62.100 0.074 0.000 1.041 226 T CB 0.795 69.700 68.868 0.060 0.000 1.028 226 T HN 0.282 nan 8.240 nan 0.000 0.511 227 L N 1.669 122.959 121.223 0.113 0.000 2.013 227 L HA -0.103 4.238 4.340 0.001 0.000 0.212 227 L C 2.379 179.370 176.870 0.202 0.000 1.073 227 L CA 2.052 56.994 54.840 0.170 0.000 0.753 227 L CB -1.559 40.578 42.059 0.129 0.000 0.890 227 L HN 0.919 nan 8.230 nan 0.000 0.432 228 N N -0.690 118.086 118.700 0.126 0.000 2.043 228 N HA -0.215 4.526 4.740 0.001 0.000 0.193 228 N C 1.504 177.063 175.510 0.082 0.000 1.037 228 N CA 1.849 54.954 53.050 0.092 0.000 0.851 228 N CB -0.153 38.371 38.487 0.061 0.000 1.027 228 N HN 0.388 nan 8.380 nan 0.000 0.422 229 D N -0.709 119.743 120.400 0.087 0.000 2.178 229 D HA -0.145 4.496 4.640 0.001 0.000 0.201 229 D C 1.559 177.909 176.300 0.083 0.000 0.980 229 D CA 0.553 54.592 54.000 0.065 0.000 0.842 229 D CB -0.448 40.386 40.800 0.057 0.000 0.948 229 D HN 0.347 nan 8.370 nan 0.000 0.472 230 F N 1.999 121.957 119.950 0.014 0.000 2.102 230 F HA -0.148 4.380 4.527 0.001 0.000 0.298 230 F C 1.857 177.670 175.800 0.022 0.000 1.105 230 F CA 1.199 59.206 58.000 0.011 0.000 1.239 230 F CB -0.342 38.671 39.000 0.022 0.000 0.991 230 F HN -0.162 nan 8.300 nan 0.000 0.474 231 N N 1.067 119.653 118.700 -0.191 0.000 2.120 231 N HA -0.169 4.571 4.740 0.001 0.000 0.188 231 N C 2.073 177.467 175.510 -0.194 0.000 1.024 231 N CA 1.713 54.611 53.050 -0.255 0.000 0.852 231 N CB -0.666 37.815 38.487 -0.011 0.000 1.003 231 N HN 0.372 nan 8.380 nan 0.000 0.424 232 L N 0.511 121.675 121.223 -0.098 0.000 2.189 232 L HA -0.163 4.177 4.340 0.001 0.000 0.214 232 L C 2.066 178.891 176.870 -0.076 0.000 1.097 232 L CA 0.757 55.560 54.840 -0.061 0.000 0.764 232 L CB -0.296 41.746 42.059 -0.027 0.000 0.900 232 L HN 0.004 nan 8.230 nan 0.000 0.436 233 V N -0.715 119.118 119.914 -0.136 0.000 2.391 233 V HA -0.030 4.090 4.120 0.001 0.000 0.237 233 V C 2.643 178.688 176.094 -0.083 0.000 1.046 233 V CA 1.324 63.574 62.300 -0.083 0.000 1.053 233 V CB -0.773 30.986 31.823 -0.107 0.000 0.704 233 V HN 0.366 nan 8.190 nan 0.000 0.475 234 A N -0.043 122.544 122.820 -0.390 0.000 1.997 234 A HA -0.283 4.038 4.320 0.001 0.000 0.221 234 A C 2.176 179.722 177.584 -0.064 0.000 1.172 234 A CA 2.438 54.236 52.037 -0.399 0.000 0.645 234 A CB -0.681 17.797 19.000 -0.869 0.000 0.813 234 A HN 0.542 nan 8.150 nan 0.000 0.454 235 M N -1.064 118.492 119.600 -0.073 0.000 2.557 235 M HA -0.075 4.405 4.480 0.001 0.000 0.259 235 M C 1.657 177.968 176.300 0.018 0.000 1.086 235 M CA 1.017 56.321 55.300 0.007 0.000 1.096 235 M CB -0.152 32.438 32.600 -0.017 0.000 1.424 235 M HN 0.344 nan 8.290 nan 0.000 0.488 236 K N -0.529 119.877 120.400 0.010 0.000 2.243 236 K HA -0.049 4.271 4.320 0.001 0.000 0.201 236 K C 0.642 177.119 176.600 -0.205 0.000 1.051 236 K CA 0.963 57.185 56.287 -0.110 0.000 0.970 236 K CB 0.209 32.600 32.500 -0.181 0.000 0.755 236 K HN 0.328 nan 8.250 nan 0.000 0.465 237 Y N 0.558 120.857 120.300 -0.003 0.000 2.493 237 Y HA 0.096 4.646 4.550 0.001 0.000 0.275 237 Y C 0.331 176.339 175.900 0.180 0.000 1.183 237 Y CA -0.406 57.733 58.100 0.064 0.000 1.258 237 Y CB -0.012 38.453 38.460 0.009 0.000 1.108 237 Y HN 0.126 nan 8.280 nan 0.000 0.521 238 N N -1.263 117.571 118.700 0.224 0.000 2.882 238 N HA -0.253 4.488 4.740 0.001 0.000 0.249 238 N C -1.178 174.452 175.510 0.200 0.000 1.079 238 N CA 0.262 53.412 53.050 0.168 0.000 0.800 238 N CB -1.897 36.655 38.487 0.109 0.000 1.124 238 N HN 0.248 nan 8.380 nan 0.000 0.557 239 Y N 1.371 121.696 120.300 0.043 0.000 2.319 239 Y HA 0.302 4.852 4.550 0.001 0.000 0.328 239 Y C 1.116 177.027 175.900 0.019 0.000 1.133 239 Y CA -0.424 57.694 58.100 0.030 0.000 1.265 239 Y CB 0.612 39.089 38.460 0.027 0.000 1.218 239 Y HN 0.016 nan 8.280 nan 0.000 0.508 240 E N 4.703 124.954 120.200 0.085 0.000 2.502 240 E HA -0.006 4.344 4.350 0.001 0.000 0.261 240 E C -2.325 174.353 176.600 0.130 0.000 0.974 240 E CA -1.269 55.174 56.400 0.072 0.000 0.936 240 E CB 0.291 29.998 29.700 0.011 0.000 0.926 240 E HN 0.353 nan 8.360 nan 0.000 0.459 241 P HA 0.004 nan 4.420 nan 0.000 0.268 241 P C -0.438 177.009 177.300 0.246 0.000 1.205 241 P CA -0.184 63.007 63.100 0.152 0.000 0.771 241 P CB 0.435 32.209 31.700 0.124 0.000 0.858 242 L N 3.787 125.201 121.223 0.318 0.000 2.307 242 L HA 0.544 4.885 4.340 0.001 0.000 0.282 242 L C 0.268 177.370 176.870 0.385 0.000 1.051 242 L CA 0.308 55.416 54.840 0.447 0.000 0.804 242 L CB 0.944 43.300 42.059 0.494 0.000 1.197 242 L HN 0.465 nan 8.230 nan 0.000 0.431 243 T N 0.396 115.200 114.554 0.417 0.000 2.940 243 T HA 0.304 4.655 4.350 0.001 0.000 0.288 243 T C 0.557 175.279 174.700 0.037 0.000 1.045 243 T CA -0.479 61.675 62.100 0.089 0.000 1.018 243 T CB 1.370 70.156 68.868 -0.138 0.000 1.151 243 T HN 0.516 nan 8.240 nan 0.000 0.529 244 Q N 0.463 120.267 119.800 0.008 0.000 2.135 244 Q HA -0.143 4.198 4.340 0.001 0.000 0.204 244 Q C 1.466 177.455 176.000 -0.018 0.000 0.981 244 Q CA 2.181 57.991 55.803 0.011 0.000 0.856 244 Q CB -0.921 27.821 28.738 0.007 0.000 0.902 244 Q HN 0.803 nan 8.270 nan 0.000 0.425 245 D N -0.892 119.449 120.400 -0.097 0.000 2.104 245 D HA -0.175 4.466 4.640 0.001 0.000 0.194 245 D C 1.700 177.967 176.300 -0.056 0.000 0.994 245 D CA 1.423 55.357 54.000 -0.111 0.000 0.830 245 D CB -0.238 40.447 40.800 -0.193 0.000 0.959 245 D HN 0.453 nan 8.370 nan 0.000 0.452 246 H N -0.177 118.928 119.070 0.059 0.000 2.319 246 H HA -0.058 4.499 4.556 0.001 0.000 0.299 246 H C 2.430 177.789 175.328 0.052 0.000 1.092 246 H CA 0.856 56.943 56.048 0.066 0.000 1.302 246 H CB -0.742 29.073 29.762 0.088 0.000 1.373 246 H HN 0.064 nan 8.280 nan 0.000 0.497 247 V N 1.766 121.774 119.914 0.157 0.000 2.287 247 V HA -0.250 3.870 4.120 0.001 0.000 0.248 247 V C 2.126 178.252 176.094 0.053 0.000 1.053 247 V CA 2.068 64.420 62.300 0.088 0.000 1.027 247 V CB -0.411 31.448 31.823 0.061 0.000 0.646 247 V HN 0.362 nan 8.190 nan 0.000 0.447 248 D N 0.165 120.590 120.400 0.042 0.000 2.106 248 D HA -0.186 4.455 4.640 0.001 0.000 0.191 248 D C 2.094 178.411 176.300 0.028 0.000 0.997 248 D CA 1.670 55.685 54.000 0.025 0.000 0.834 248 D CB -0.370 40.441 40.800 0.018 0.000 0.956 248 D HN 0.410 nan 8.370 nan 0.000 0.448 249 I N 0.890 121.491 120.570 0.052 0.000 2.145 249 I HA -0.290 3.881 4.170 0.001 0.000 0.244 249 I C 2.211 178.348 176.117 0.033 0.000 1.075 249 I CA 0.967 62.304 61.300 0.063 0.000 1.332 249 I CB -0.296 37.770 38.000 0.109 0.000 1.033 249 I HN -0.016 nan 8.210 nan 0.000 0.410 250 L N 0.745 121.981 121.223 0.022 0.000 2.642 250 L HA -0.081 4.260 4.340 0.001 0.000 0.236 250 L C 2.413 179.204 176.870 -0.131 0.000 1.169 250 L CA 0.445 55.248 54.840 -0.062 0.000 0.851 250 L CB -1.183 40.860 42.059 -0.027 0.000 0.968 250 L HN 0.345 nan 8.230 nan 0.000 0.453 251 G N 1.605 110.368 108.800 -0.060 0.000 2.628 251 G HA2 -0.256 3.705 3.960 0.001 0.000 0.217 251 G HA3 -0.256 3.705 3.960 0.001 0.000 0.217 251 G C -0.590 174.255 174.900 -0.092 0.000 1.240 251 G CA 0.907 45.971 45.100 -0.061 0.000 0.792 251 G HN 0.323 nan 8.290 nan 0.000 0.593 252 P HA -0.069 nan 4.420 nan 0.000 0.214 252 P C 2.225 179.441 177.300 -0.140 0.000 1.163 252 P CA 0.787 63.842 63.100 -0.074 0.000 0.889 252 P CB -0.218 31.461 31.700 -0.034 0.000 0.790 253 L N -0.776 120.316 121.223 -0.218 0.000 2.021 253 L HA -0.276 4.065 4.340 0.001 0.000 0.215 253 L C 2.642 179.226 176.870 -0.476 0.000 1.074 253 L CA 2.107 56.728 54.840 -0.365 0.000 0.760 253 L CB -1.185 40.544 42.059 -0.550 0.000 0.889 253 L HN 0.101 nan 8.230 nan 0.000 0.433 254 S N -0.613 114.759 115.700 -0.546 0.000 2.359 254 S HA -0.259 4.212 4.470 0.001 0.000 0.224 254 S C 2.116 176.650 174.600 -0.110 0.000 1.035 254 S CA 1.455 59.471 58.200 -0.306 0.000 1.018 254 S CB -0.206 62.890 63.200 -0.174 0.000 0.876 254 S HN 0.464 nan 8.310 nan 0.000 0.448 255 A N 0.873 123.632 122.820 -0.102 0.000 1.883 255 A HA -0.211 4.110 4.320 0.001 0.000 0.217 255 A C 2.241 179.798 177.584 -0.044 0.000 1.186 255 A CA 2.010 54.014 52.037 -0.054 0.000 0.624 255 A CB -1.132 17.840 19.000 -0.047 0.000 0.822 255 A HN 0.752 nan 8.150 nan 0.000 0.444 256 Q N -0.707 119.057 119.800 -0.060 0.000 2.050 256 Q HA -0.176 4.165 4.340 0.001 0.000 0.202 256 Q C 2.066 178.056 176.000 -0.017 0.000 0.980 256 Q CA 2.349 58.129 55.803 -0.039 0.000 0.840 256 Q CB -0.229 28.481 28.738 -0.046 0.000 0.898 256 Q HN 0.801 nan 8.270 nan 0.000 0.424 257 T N -4.160 110.396 114.554 0.003 0.000 3.081 257 T HA 0.208 4.559 4.350 0.001 0.000 0.255 257 T C 1.240 175.959 174.700 0.032 0.000 1.113 257 T CA 0.580 62.707 62.100 0.046 0.000 1.082 257 T CB 0.276 69.247 68.868 0.172 0.000 0.939 257 T HN 0.515 nan 8.240 nan 0.000 0.506 258 G N 1.465 110.277 108.800 0.021 0.000 2.153 258 G HA2 -0.220 3.740 3.960 0.001 0.000 0.252 258 G HA3 -0.220 3.740 3.960 0.001 0.000 0.252 258 G C -0.053 174.860 174.900 0.022 0.000 0.994 258 G CA 0.307 45.412 45.100 0.009 0.000 0.698 258 G HN 0.684 nan 8.290 nan 0.000 0.521 259 I N 0.751 121.369 120.570 0.080 0.000 2.406 259 I HA 0.629 4.800 4.170 0.001 0.000 0.290 259 I C 0.748 176.950 176.117 0.142 0.000 0.999 259 I CA -0.803 60.550 61.300 0.089 0.000 1.124 259 I CB 1.924 39.970 38.000 0.076 0.000 1.289 259 I HN 0.229 nan 8.210 nan 0.000 0.441 260 A N 5.343 128.206 122.820 0.072 0.000 2.440 260 A HA 0.292 4.613 4.320 0.001 0.000 0.251 260 A C 1.288 178.935 177.584 0.105 0.000 1.089 260 A CA -0.365 51.712 52.037 0.067 0.000 0.779 260 A CB 0.550 19.566 19.000 0.028 0.000 1.022 260 A HN 0.669 nan 8.150 nan 0.000 0.492 261 V N 3.059 123.036 119.914 0.104 0.000 2.278 261 V HA -0.312 3.809 4.120 0.001 0.000 0.251 261 V C 2.370 178.470 176.094 0.011 0.000 1.062 261 V CA 2.527 64.893 62.300 0.110 0.000 1.038 261 V CB -1.061 30.795 31.823 0.055 0.000 0.646 261 V HN 0.829 nan 8.190 nan 0.000 0.447 262 L N -0.451 120.767 121.223 -0.009 0.000 2.201 262 L HA -0.137 4.204 4.340 0.001 0.000 0.212 262 L C 2.279 179.124 176.870 -0.042 0.000 1.105 262 L CA 1.199 56.013 54.840 -0.044 0.000 0.775 262 L CB -0.693 41.362 42.059 -0.007 0.000 0.913 262 L HN 0.357 nan 8.230 nan 0.000 0.440 263 D N -0.126 120.262 120.400 -0.019 0.000 2.103 263 D HA -0.177 4.463 4.640 0.001 0.000 0.199 263 D C 2.093 178.353 176.300 -0.067 0.000 0.978 263 D CA 1.099 55.084 54.000 -0.025 0.000 0.829 263 D CB -0.031 40.754 40.800 -0.024 0.000 0.981 263 D HN 0.145 nan 8.370 nan 0.000 0.464 264 M N 0.679 120.223 119.600 -0.094 0.000 2.144 264 M HA -0.157 4.323 4.480 0.001 0.000 0.260 264 M C 2.110 178.308 176.300 -0.170 0.000 1.067 264 M CA 1.265 56.456 55.300 -0.181 0.000 1.095 264 M CB -0.616 31.801 32.600 -0.306 0.000 1.365 264 M HN 0.025 nan 8.290 nan 0.000 0.406 265 C N -0.091 119.079 119.300 -0.217 0.000 2.413 265 C HA -0.120 4.341 4.460 0.001 0.000 0.276 265 C C 2.868 177.762 174.990 -0.160 0.000 1.248 265 C CA 1.038 59.807 59.018 -0.415 0.000 1.742 265 C CB -1.853 25.479 27.740 -0.681 0.000 2.017 265 C HN 0.732 nan 8.230 nan 0.000 0.481 266 A N 0.202 122.990 122.820 -0.052 0.000 1.972 266 A HA 0.074 4.394 4.320 0.001 0.000 0.219 266 A C 2.312 179.935 177.584 0.065 0.000 1.169 266 A CA 2.000 54.073 52.037 0.061 0.000 0.635 266 A CB -0.671 18.394 19.000 0.108 0.000 0.810 266 A HN 0.587 nan 8.150 nan 0.000 0.446 267 A N -0.309 122.510 122.820 -0.001 0.000 1.855 267 A HA -0.011 4.309 4.320 0.001 0.000 0.215 267 A C 2.188 179.766 177.584 -0.010 0.000 1.191 267 A CA 1.353 53.386 52.037 -0.006 0.000 0.613 267 A CB -0.651 18.333 19.000 -0.027 0.000 0.829 267 A HN 0.490 nan 8.150 nan 0.000 0.442 268 L N -0.300 120.906 121.223 -0.028 0.000 2.012 268 L HA -0.255 4.086 4.340 0.001 0.000 0.210 268 L C 2.673 179.526 176.870 -0.028 0.000 1.073 268 L CA 2.424 57.246 54.840 -0.029 0.000 0.748 268 L CB -0.393 41.680 42.059 0.024 0.000 0.891 268 L HN 0.573 nan 8.230 nan 0.000 0.431 269 K N 0.055 120.500 120.400 0.076 0.000 2.059 269 K HA -0.322 3.998 4.320 0.001 0.000 0.212 269 K C 1.968 178.535 176.600 -0.056 0.000 1.050 269 K CA 2.347 58.652 56.287 0.030 0.000 0.927 269 K CB -0.201 32.381 32.500 0.137 0.000 0.714 269 K HN 0.420 nan 8.250 nan 0.000 0.447 270 E N 0.429 120.632 120.200 0.006 0.000 2.072 270 E HA -0.171 4.180 4.350 0.001 0.000 0.191 270 E C 2.153 178.746 176.600 -0.012 0.000 0.985 270 E CA 0.976 57.391 56.400 0.026 0.000 0.801 270 E CB -0.039 29.718 29.700 0.094 0.000 0.750 270 E HN 0.366 nan 8.360 nan 0.000 0.452 271 L N 0.566 121.765 121.223 -0.040 0.000 2.083 271 L HA -0.189 4.151 4.340 0.001 0.000 0.209 271 L C 2.547 179.347 176.870 -0.116 0.000 1.083 271 L CA 0.817 55.633 54.840 -0.040 0.000 0.752 271 L CB -0.332 41.685 42.059 -0.068 0.000 0.899 271 L HN 0.277 nan 8.230 nan 0.000 0.433 272 L N -0.884 120.172 121.223 -0.279 0.000 2.093 272 L HA -0.197 4.143 4.340 0.001 0.000 0.208 272 L C 2.615 179.132 176.870 -0.589 0.000 1.085 272 L CA 1.183 55.663 54.840 -0.600 0.000 0.755 272 L CB -0.368 41.084 42.059 -1.013 0.000 0.904 272 L HN 0.356 nan 8.230 nan 0.000 0.435 273 Q N -0.482 119.133 119.800 -0.309 0.000 2.163 273 Q HA -0.035 4.305 4.340 0.001 0.000 0.198 273 Q C 1.174 177.188 176.000 0.025 0.000 0.954 273 Q CA 0.872 56.633 55.803 -0.070 0.000 0.851 273 Q CB 0.129 28.858 28.738 -0.014 0.000 0.928 273 Q HN 0.473 nan 8.270 nan 0.000 0.459 274 N N -0.268 118.445 118.700 0.022 0.000 2.205 274 N HA 0.142 4.882 4.740 0.001 0.000 0.201 274 N C 0.276 175.835 175.510 0.081 0.000 1.128 274 N CA 0.814 53.904 53.050 0.066 0.000 0.867 274 N CB 1.386 39.926 38.487 0.088 0.000 0.996 274 N HN 0.217 nan 8.380 nan 0.000 0.503 275 G N 1.420 110.259 108.800 0.065 0.000 2.915 275 G HA2 -0.295 3.666 3.960 0.001 0.000 0.337 275 G HA3 -0.295 3.666 3.960 0.001 0.000 0.337 275 G C 0.683 175.673 174.900 0.149 0.000 1.477 275 G CA -0.059 45.096 45.100 0.091 0.000 0.916 275 G HN 0.187 nan 8.290 nan 0.000 0.550 276 M N 0.608 120.309 119.600 0.168 0.000 2.541 276 M HA 0.098 4.579 4.480 0.001 0.000 0.252 276 M C 1.022 177.384 176.300 0.103 0.000 1.125 276 M CA 0.569 56.022 55.300 0.256 0.000 1.091 276 M CB -0.200 32.556 32.600 0.260 0.000 1.420 276 M HN 0.646 nan 8.290 nan 0.000 0.486 277 N N 1.585 120.319 118.700 0.056 0.000 2.681 277 N HA -0.148 4.593 4.740 0.001 0.000 0.259 277 N C 0.692 176.166 175.510 -0.061 0.000 1.066 277 N CA 0.900 53.946 53.050 -0.007 0.000 0.717 277 N CB -1.770 36.701 38.487 -0.025 0.000 0.885 277 N HN 0.714 nan 8.380 nan 0.000 0.547 278 G N -0.361 108.422 108.800 -0.028 0.000 2.225 278 G HA2 -0.392 3.569 3.960 0.001 0.000 0.272 278 G HA3 -0.392 3.569 3.960 0.001 0.000 0.272 278 G C 0.382 175.226 174.900 -0.093 0.000 0.996 278 G CA 1.174 46.248 45.100 -0.043 0.000 0.710 278 G HN 0.673 nan 8.290 nan 0.000 0.522 279 R N -0.028 120.383 120.500 -0.149 0.000 2.573 279 R HA 0.624 4.964 4.340 0.001 0.000 0.272 279 R C 0.603 176.868 176.300 -0.059 0.000 1.009 279 R CA 0.143 56.073 56.100 -0.283 0.000 1.059 279 R CB 1.012 30.824 30.300 -0.813 0.000 1.112 279 R HN 0.347 nan 8.270 nan 0.000 0.517 280 T N -1.695 112.850 114.554 -0.014 0.000 2.949 280 T HA 0.701 5.051 4.350 0.001 0.000 0.287 280 T C 0.088 174.966 174.700 0.297 0.000 1.034 280 T CA -0.808 61.379 62.100 0.146 0.000 1.018 280 T CB 1.169 70.096 68.868 0.098 0.000 1.135 280 T HN 0.410 nan 8.240 nan 0.000 0.532 281 I N 1.807 122.520 120.570 0.239 0.000 2.534 281 I HA 0.318 4.488 4.170 0.001 0.000 0.286 281 I C -0.712 175.367 176.117 -0.064 0.000 1.094 281 I CA -0.970 60.352 61.300 0.036 0.000 1.055 281 I CB 1.896 39.700 38.000 -0.327 0.000 1.225 281 I HN 0.661 nan 8.210 nan 0.000 0.435 282 L N 6.843 127.999 121.223 -0.112 0.000 3.678 282 L HA -0.247 4.094 4.340 0.001 0.000 0.425 282 L C 1.232 178.191 176.870 0.149 0.000 1.240 282 L CA 1.664 56.464 54.840 -0.067 0.000 0.876 282 L CB -1.377 40.493 42.059 -0.315 0.000 1.766 282 L HN 1.097 nan 8.230 nan 0.000 0.917 283 G N -1.897 106.983 108.800 0.132 0.000 2.284 283 G HA2 -0.367 3.594 3.960 0.001 0.000 0.261 283 G HA3 -0.367 3.594 3.960 0.001 0.000 0.261 283 G C 0.601 175.608 174.900 0.179 0.000 0.997 283 G CA 1.060 46.247 45.100 0.145 0.000 0.621 283 G HN 1.108 nan 8.290 nan 0.000 0.534 284 S N -0.143 115.726 115.700 0.281 0.000 2.632 284 S HA 0.582 5.052 4.470 0.001 0.000 0.267 284 S C 1.691 176.422 174.600 0.218 0.000 1.276 284 S CA 1.036 59.391 58.200 0.258 0.000 0.998 284 S CB 1.065 64.458 63.200 0.322 0.000 0.953 284 S HN 0.933 nan 8.310 nan 0.000 0.547 285 T N 0.691 115.334 114.554 0.148 0.000 2.985 285 T HA 0.305 4.655 4.350 0.001 0.000 0.254 285 T C 0.643 175.416 174.700 0.122 0.000 1.021 285 T CA -0.010 62.164 62.100 0.123 0.000 0.957 285 T CB -0.628 68.286 68.868 0.076 0.000 1.047 285 T HN 0.692 nan 8.240 nan 0.000 0.511 286 I N -1.519 119.110 120.570 0.097 0.000 3.042 286 I HA 0.636 4.807 4.170 0.001 0.000 0.310 286 I C -1.163 174.939 176.117 -0.024 0.000 1.117 286 I CA -2.084 59.248 61.300 0.053 0.000 1.003 286 I CB 1.824 39.827 38.000 0.005 0.000 1.228 286 I HN -0.187 nan 8.210 nan 0.000 0.443 287 L N 2.326 123.529 121.223 -0.032 0.000 2.410 287 L HA 0.317 4.658 4.340 0.001 0.000 0.273 287 L C 0.144 176.691 176.870 -0.539 0.000 1.144 287 L CA 0.113 54.851 54.840 -0.171 0.000 0.863 287 L CB 0.221 42.345 42.059 0.108 0.000 1.140 287 L HN 0.598 nan 8.230 nan 0.000 0.463 288 E N 2.463 121.847 120.200 -1.360 0.000 2.301 288 E HA 0.110 4.460 4.350 0.001 0.000 0.275 288 E C -0.305 175.990 176.600 -0.510 0.000 1.030 288 E CA -0.210 55.560 56.400 -1.049 0.000 0.852 288 E CB 0.917 29.602 29.700 -1.693 0.000 1.060 288 E HN 0.595 nan 8.360 nan 0.000 0.401 289 D N 2.448 122.699 120.400 -0.248 0.000 2.651 289 D HA 0.016 4.656 4.640 0.001 0.000 0.280 289 D C -0.376 175.880 176.300 -0.074 0.000 1.496 289 D CA -0.098 53.838 54.000 -0.108 0.000 0.792 289 D CB -0.019 40.690 40.800 -0.152 0.000 1.144 289 D HN 0.438 nan 8.370 nan 0.000 0.470 290 E N 0.301 120.444 120.200 -0.095 0.000 2.499 290 E HA 0.202 4.553 4.350 0.001 0.000 0.207 290 E C -0.811 175.574 176.600 -0.358 0.000 1.034 290 E CA -0.286 55.979 56.400 -0.226 0.000 1.098 290 E CB 0.347 29.852 29.700 -0.326 0.000 1.148 290 E HN 0.183 nan 8.360 nan 0.000 0.447 291 F N 1.010 120.967 119.950 0.013 0.000 2.499 291 F HA 0.136 4.664 4.527 0.001 0.000 0.333 291 F C 0.861 176.738 175.800 0.128 0.000 1.138 291 F CA -0.927 57.141 58.000 0.113 0.000 0.945 291 F CB 1.577 40.744 39.000 0.279 0.000 1.181 291 F HN -0.185 nan 8.300 nan 0.000 0.435 292 T N 0.366 115.083 114.554 0.271 0.000 2.816 292 T HA 0.279 4.629 4.350 0.001 0.000 0.282 292 T C -2.057 172.807 174.700 0.273 0.000 0.993 292 T CA -1.780 60.464 62.100 0.240 0.000 0.994 292 T CB 1.472 70.477 68.868 0.229 0.000 1.025 292 T HN 0.223 nan 8.240 nan 0.000 0.529 293 P HA -0.016 nan 4.420 nan 0.000 0.218 293 P C 1.151 178.578 177.300 0.211 0.000 1.148 293 P CA 0.603 63.818 63.100 0.192 0.000 0.822 293 P CB -0.120 31.672 31.700 0.153 0.000 0.784 294 F N 1.031 121.045 119.950 0.107 0.000 2.146 294 F HA -0.168 4.359 4.527 0.001 0.000 0.298 294 F C 1.562 177.431 175.800 0.115 0.000 1.096 294 F CA 1.645 59.703 58.000 0.097 0.000 1.275 294 F CB -0.653 38.404 39.000 0.094 0.000 1.008 294 F HN -0.169 nan 8.300 nan 0.000 0.480 295 D N 0.016 120.517 120.400 0.168 0.000 2.144 295 D HA -0.154 4.487 4.640 0.001 0.000 0.199 295 D C 2.567 178.930 176.300 0.105 0.000 0.984 295 D CA 1.427 55.477 54.000 0.084 0.000 0.834 295 D CB -0.667 40.281 40.800 0.248 0.000 0.955 295 D HN 0.257 nan 8.370 nan 0.000 0.465 296 V N 0.659 120.699 119.914 0.209 0.000 2.244 296 V HA -0.198 3.923 4.120 0.001 0.000 0.244 296 V C 2.675 178.813 176.094 0.074 0.000 1.042 296 V CA 1.031 63.471 62.300 0.233 0.000 1.006 296 V CB -0.454 31.479 31.823 0.184 0.000 0.641 296 V HN 0.049 nan 8.190 nan 0.000 0.446 297 V N 0.261 120.168 119.914 -0.013 0.000 2.380 297 V HA -0.315 3.805 4.120 0.001 0.000 0.251 297 V C 2.534 178.540 176.094 -0.148 0.000 1.063 297 V CA 2.556 64.812 62.300 -0.073 0.000 1.055 297 V CB -0.868 30.911 31.823 -0.074 0.000 0.657 297 V HN 0.534 nan 8.190 nan 0.000 0.455 298 R N -0.038 120.292 120.500 -0.283 0.000 2.090 298 R HA -0.174 4.167 4.340 0.001 0.000 0.228 298 R C 2.335 178.525 176.300 -0.182 0.000 1.110 298 R CA 1.783 57.681 56.100 -0.337 0.000 0.973 298 R CB -0.100 29.837 30.300 -0.604 0.000 0.869 298 R HN 0.689 nan 8.270 nan 0.000 0.440 299 Q N -1.083 118.652 119.800 -0.108 0.000 2.391 299 Q HA 0.001 4.342 4.340 0.001 0.000 0.211 299 Q C 1.148 177.150 176.000 0.002 0.000 0.908 299 Q CA 0.671 56.427 55.803 -0.078 0.000 0.920 299 Q CB 0.385 29.039 28.738 -0.140 0.000 1.056 299 Q HN 0.366 nan 8.270 nan 0.000 0.523 300 C N 0.427 119.762 119.300 0.058 0.000 2.626 300 C HA 0.297 4.758 4.460 0.001 0.000 0.266 300 C C 1.849 176.847 174.990 0.013 0.000 1.317 300 C CA 0.363 59.421 59.018 0.068 0.000 1.716 300 C CB -0.332 27.459 27.740 0.085 0.000 1.819 300 C HN 0.544 nan 8.230 nan 0.000 0.578 301 S N -0.946 114.746 115.700 -0.015 0.000 3.148 301 S HA 0.556 5.026 4.470 0.001 0.000 0.246 301 S C 0.855 175.437 174.600 -0.029 0.000 1.041 301 S CA 0.688 58.875 58.200 -0.022 0.000 0.813 301 S CB 0.307 63.490 63.200 -0.029 0.000 0.813 301 S HN 0.781 nan 8.310 nan 0.000 0.546 302 G N 0.000 108.769 108.800 -0.052 0.000 5.446 302 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 302 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 302 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925