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 3eaj_1_A 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 ILGAAALEDE ATPFDVVRQC 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 0.000 174.619 174.600 0.032 0.000 1.055 1 S CA 0.000 58.210 58.200 0.017 0.000 1.107 1 S CB 0.000 63.209 63.200 0.015 0.000 0.593 2 G N 0.081 108.910 108.800 0.048 0.000 2.975 2 G HA2 0.742 4.706 3.960 0.007 0.000 0.291 2 G HA3 0.742 4.706 3.960 0.007 0.000 0.291 2 G C -2.151 172.849 174.900 0.167 0.000 1.334 2 G CA -0.472 44.676 45.100 0.082 0.000 0.843 2 G HN 0.879 nan 8.290 nan 0.000 0.548 3 F N 0.708 120.660 119.950 0.004 0.000 2.617 3 F HA 0.730 5.261 4.527 0.008 0.000 0.325 3 F C -0.665 175.165 175.800 0.049 0.000 1.179 3 F CA -0.975 57.038 58.000 0.021 0.000 0.965 3 F CB 1.737 40.751 39.000 0.024 0.000 1.232 3 F HN 0.220 nan 8.300 nan 0.000 0.461 4 R N 4.705 124.794 120.500 -0.685 0.000 2.532 4 R HA 0.288 4.633 4.340 0.007 0.000 0.297 4 R C -0.807 175.039 176.300 -0.756 0.000 0.984 4 R CA -0.936 54.846 56.100 -0.531 0.000 0.884 4 R CB 2.180 32.324 30.300 -0.260 0.000 1.182 4 R HN 0.697 nan 8.270 nan 0.000 0.442 5 K N 4.102 124.174 120.400 -0.547 0.000 2.319 5 K HA 0.045 4.369 4.320 0.007 0.000 0.277 5 K C 0.306 176.741 176.600 -0.274 0.000 1.111 5 K CA 0.649 56.719 56.287 -0.361 0.000 1.093 5 K CB 0.236 32.634 32.500 -0.169 0.000 0.910 5 K HN 0.312 nan 8.250 nan 0.000 0.452 6 M N 1.640 121.062 119.600 -0.297 0.000 2.444 6 M HA 0.377 4.861 4.480 0.007 0.000 0.319 6 M C 0.051 176.193 176.300 -0.263 0.000 1.183 6 M CA -0.614 54.538 55.300 -0.248 0.000 1.032 6 M CB 1.793 34.238 32.600 -0.259 0.000 1.569 6 M HN 0.512 nan 8.290 nan 0.000 0.468 7 A N 1.168 123.860 122.820 -0.213 0.000 2.320 7 A HA 0.780 5.105 4.320 0.007 0.000 0.334 7 A C -0.931 176.538 177.584 -0.192 0.000 1.147 7 A CA -0.649 51.259 52.037 -0.215 0.000 0.820 7 A CB 0.496 19.417 19.000 -0.131 0.000 1.218 7 A HN 0.651 nan 8.150 nan 0.000 0.482 8 F N 0.995 120.918 119.950 -0.046 0.000 2.553 8 F HA 0.283 4.815 4.527 0.007 0.000 0.356 8 F C -1.613 174.259 175.800 0.120 0.000 1.142 8 F CA -0.820 57.216 58.000 0.060 0.000 1.322 8 F CB -0.088 38.995 39.000 0.140 0.000 1.126 8 F HN 0.307 nan 8.300 nan 0.000 0.599 9 P HA -0.013 nan 4.420 nan 0.000 0.262 9 P C 0.170 177.619 177.300 0.248 0.000 1.182 9 P CA 0.278 63.500 63.100 0.204 0.000 0.761 9 P CB 0.546 32.337 31.700 0.151 0.000 0.795 10 S N 1.372 117.194 115.700 0.204 0.000 2.575 10 S HA 0.057 4.531 4.470 0.007 0.000 0.215 10 S C 1.988 176.624 174.600 0.060 0.000 0.966 10 S CA 0.352 58.672 58.200 0.199 0.000 0.911 10 S CB -0.748 62.577 63.200 0.209 0.000 0.780 10 S HN 0.473 nan 8.310 nan 0.000 0.514 11 G N 2.781 111.612 108.800 0.052 0.000 2.514 11 G HA2 -0.240 3.725 3.960 0.007 0.000 0.217 11 G HA3 -0.240 3.725 3.960 0.007 0.000 0.217 11 G C 1.455 176.343 174.900 -0.021 0.000 1.198 11 G CA 0.902 46.015 45.100 0.021 0.000 0.780 11 G HN 0.566 nan 8.290 nan 0.000 0.565 12 K N -0.298 120.073 120.400 -0.048 0.000 2.152 12 K HA -0.019 4.306 4.320 0.007 0.000 0.206 12 K C 2.475 179.007 176.600 -0.114 0.000 1.048 12 K CA 1.037 57.276 56.287 -0.079 0.000 0.933 12 K CB -0.098 32.348 32.500 -0.091 0.000 0.721 12 K HN 0.282 nan 8.250 nan 0.000 0.447 13 V N 1.104 120.904 119.914 -0.190 0.000 2.725 13 V HA -0.115 4.010 4.120 0.007 0.000 0.247 13 V C 1.695 177.756 176.094 -0.056 0.000 1.058 13 V CA 1.230 63.416 62.300 -0.191 0.000 1.080 13 V CB -0.230 31.274 31.823 -0.531 0.000 0.713 13 V HN 0.271 nan 8.190 nan 0.000 0.465 14 E N 1.075 121.258 120.200 -0.029 0.000 2.171 14 E HA -0.189 4.165 4.350 0.007 0.000 0.197 14 E C 2.091 178.702 176.600 0.018 0.000 0.997 14 E CA 1.304 57.714 56.400 0.018 0.000 0.810 14 E CB -0.351 29.368 29.700 0.031 0.000 0.738 14 E HN 0.635 nan 8.360 nan 0.000 0.467 15 G N -0.343 108.452 108.800 -0.009 0.000 2.956 15 G HA2 -0.105 3.859 3.960 0.007 0.000 0.207 15 G HA3 -0.105 3.859 3.960 0.007 0.000 0.207 15 G C 0.981 175.854 174.900 -0.045 0.000 1.162 15 G CA 0.184 45.270 45.100 -0.023 0.000 0.796 15 G HN 0.266 nan 8.290 nan 0.000 0.527 16 C N -0.208 119.087 119.300 -0.008 0.000 3.559 16 C HA 0.407 4.871 4.460 0.007 0.000 0.314 16 C C 0.498 175.546 174.990 0.096 0.000 1.419 16 C CA -0.837 58.181 59.018 -0.000 0.000 1.775 16 C CB -0.361 27.346 27.740 -0.055 0.000 2.430 16 C HN 0.248 nan 8.230 nan 0.000 0.686 17 M N 2.939 122.590 119.600 0.085 0.000 2.194 17 M HA 0.345 4.829 4.480 0.007 0.000 0.347 17 M C 0.129 176.497 176.300 0.114 0.000 1.439 17 M CA 0.384 55.735 55.300 0.084 0.000 1.131 17 M CB -0.127 32.513 32.600 0.066 0.000 1.733 17 M HN 0.299 nan 8.290 nan 0.000 0.467 18 V N 1.831 121.803 119.914 0.096 0.000 3.184 18 V HA 0.707 4.832 4.120 0.007 0.000 0.308 18 V C -0.702 175.400 176.094 0.013 0.000 1.243 18 V CA -0.957 61.379 62.300 0.060 0.000 1.058 18 V CB 2.034 33.867 31.823 0.017 0.000 1.183 18 V HN 0.822 nan 8.190 nan 0.000 0.471 19 Q N -0.102 119.690 119.800 -0.014 0.000 2.353 19 Q HA 0.722 5.066 4.340 0.007 0.000 0.268 19 Q C -2.087 173.890 176.000 -0.038 0.000 1.045 19 Q CA -0.691 55.104 55.803 -0.013 0.000 0.811 19 Q CB 2.410 31.153 28.738 0.009 0.000 1.305 19 Q HN 0.756 nan 8.270 nan 0.000 0.447 20 V N 3.390 123.284 119.914 -0.034 0.000 2.380 20 V HA 0.358 4.482 4.120 0.007 0.000 0.286 20 V C -0.700 175.398 176.094 0.007 0.000 1.015 20 V CA -0.469 61.810 62.300 -0.035 0.000 0.834 20 V CB 1.783 33.557 31.823 -0.082 0.000 1.009 20 V HN 0.842 nan 8.190 nan 0.000 0.428 21 T N 3.520 118.091 114.554 0.029 0.000 2.824 21 T HA 0.456 4.810 4.350 0.007 0.000 0.280 21 T C -0.550 174.195 174.700 0.074 0.000 0.995 21 T CA -0.358 61.767 62.100 0.043 0.000 1.009 21 T CB 1.313 70.196 68.868 0.024 0.000 0.955 21 T HN 0.721 nan 8.240 nan 0.000 0.452 22 C N 3.725 123.069 119.300 0.073 0.000 2.571 22 C HA 0.702 5.167 4.460 0.007 0.000 0.343 22 C C 1.161 176.161 174.990 0.016 0.000 1.082 22 C CA 0.708 59.761 59.018 0.059 0.000 1.339 22 C CB -0.972 26.878 27.740 0.183 0.000 1.893 22 C HN 1.287 nan 8.230 nan 0.000 0.445 23 G N 4.823 113.609 108.800 -0.024 0.000 2.591 23 G HA2 -0.300 3.664 3.960 0.007 0.000 0.298 23 G HA3 -0.300 3.664 3.960 0.007 0.000 0.298 23 G C 0.935 175.837 174.900 0.004 0.000 1.195 23 G CA 0.798 45.887 45.100 -0.018 0.000 0.989 23 G HN 1.432 nan 8.290 nan 0.000 0.551 24 T N 1.291 115.853 114.554 0.013 0.000 3.235 24 T HA 0.488 4.842 4.350 0.007 0.000 0.251 24 T C 0.376 175.099 174.700 0.038 0.000 1.060 24 T CA 1.530 63.643 62.100 0.021 0.000 0.949 24 T CB -0.574 68.305 68.868 0.018 0.000 1.020 24 T HN 0.728 nan 8.240 nan 0.000 0.564 25 T N 1.884 116.466 114.554 0.046 0.000 2.809 25 T HA 0.517 4.872 4.350 0.007 0.000 0.284 25 T C -0.626 174.111 174.700 0.060 0.000 0.992 25 T CA -0.552 61.587 62.100 0.066 0.000 0.957 25 T CB 1.756 70.676 68.868 0.087 0.000 0.942 25 T HN 0.058 nan 8.240 nan 0.000 0.439 26 T N 4.317 118.909 114.554 0.064 0.000 2.863 26 T HA 0.800 5.154 4.350 0.007 0.000 0.285 26 T C -0.574 174.161 174.700 0.057 0.000 1.009 26 T CA -0.732 61.401 62.100 0.054 0.000 0.989 26 T CB 1.150 70.051 68.868 0.055 0.000 1.004 26 T HN 0.541 nan 8.240 nan 0.000 0.455 27 L N 0.205 121.443 121.223 0.026 0.000 2.741 27 L HA 0.736 5.081 4.340 0.007 0.000 0.256 27 L C -1.138 175.724 176.870 -0.014 0.000 1.084 27 L CA -1.212 53.635 54.840 0.013 0.000 1.021 27 L CB 0.639 42.678 42.059 -0.034 0.000 1.588 27 L HN 0.292 nan 8.230 nan 0.000 0.368 28 N N -0.279 118.396 118.700 -0.042 0.000 2.417 28 N HA 0.728 5.473 4.740 0.007 0.000 0.300 28 N C -0.714 174.750 175.510 -0.077 0.000 1.102 28 N CA 0.038 53.063 53.050 -0.042 0.000 0.886 28 N CB 2.004 40.471 38.487 -0.033 0.000 1.203 28 N HN 0.985 nan 8.380 nan 0.000 0.496 29 G N 0.281 109.048 108.800 -0.055 0.000 2.533 29 G HA2 0.498 4.462 3.960 0.007 0.000 0.304 29 G HA3 0.498 4.462 3.960 0.007 0.000 0.304 29 G C -1.291 173.598 174.900 -0.018 0.000 1.263 29 G CA -0.459 44.602 45.100 -0.065 0.000 0.964 29 G HN 0.380 nan 8.290 nan 0.000 0.479 30 L N 1.850 123.064 121.223 -0.016 0.000 2.277 30 L HA 0.410 4.755 4.340 0.007 0.000 0.284 30 L C -1.336 175.605 176.870 0.118 0.000 1.028 30 L CA -0.746 54.076 54.840 -0.030 0.000 0.835 30 L CB 1.045 42.965 42.059 -0.233 0.000 1.215 30 L HN 0.673 nan 8.230 nan 0.000 0.425 31 W N 8.260 129.502 121.300 -0.097 0.000 2.311 31 W HA 0.503 5.166 4.660 0.005 0.000 0.317 31 W C -1.664 174.800 176.519 -0.092 0.000 1.065 31 W CA -1.122 56.181 57.345 -0.069 0.000 1.364 31 W CB 0.447 29.872 29.460 -0.058 0.000 1.233 31 W HN 0.298 nan 8.180 nan 0.000 0.409 32 L N 8.484 129.745 121.223 0.062 0.000 2.376 32 L HA 0.291 4.636 4.340 0.007 0.000 0.275 32 L C 0.242 177.123 176.870 0.017 0.000 0.987 32 L CA -0.702 54.030 54.840 -0.179 0.000 0.828 32 L CB 1.661 43.436 42.059 -0.473 0.000 1.249 32 L HN 0.425 nan 8.230 nan 0.000 0.409 33 D N 1.759 122.115 120.400 -0.073 0.000 4.089 33 D HA -0.270 4.374 4.640 0.007 0.000 0.141 33 D C 0.375 176.799 176.300 0.207 0.000 0.858 33 D CA 1.890 55.921 54.000 0.052 0.000 1.094 33 D CB -0.332 40.547 40.800 0.131 0.000 0.550 33 D HN 0.919 nan 8.370 nan 0.000 0.562 34 D N 0.038 120.569 120.400 0.219 0.000 2.402 34 D HA 0.162 4.807 4.640 0.007 0.000 0.216 34 D C -0.217 176.167 176.300 0.141 0.000 1.128 34 D CA 0.136 54.284 54.000 0.247 0.000 0.833 34 D CB -0.009 40.870 40.800 0.132 0.000 0.971 34 D HN 0.190 nan 8.370 nan 0.000 0.503 35 T N 0.103 114.734 114.554 0.128 0.000 2.824 35 T HA 0.514 4.869 4.350 0.007 0.000 0.280 35 T C -0.337 174.326 174.700 -0.063 0.000 0.995 35 T CA -0.626 61.419 62.100 -0.092 0.000 1.009 35 T CB 2.382 71.083 68.868 -0.279 0.000 0.955 35 T HN -0.150 nan 8.240 nan 0.000 0.452 36 V N 4.089 123.866 119.914 -0.227 0.000 2.357 36 V HA 0.387 4.511 4.120 0.007 0.000 0.284 36 V C -0.990 174.934 176.094 -0.283 0.000 1.018 36 V CA -0.888 61.320 62.300 -0.154 0.000 0.841 36 V CB 0.366 32.066 31.823 -0.204 0.000 0.991 36 V HN 0.808 nan 8.190 nan 0.000 0.437 37 Y N 3.721 123.944 120.300 -0.128 0.000 2.354 37 Y HA 0.709 5.263 4.550 0.006 0.000 0.322 37 Y C 0.637 176.404 175.900 -0.222 0.000 1.253 37 Y CA -0.383 57.607 58.100 -0.183 0.000 1.272 37 Y CB 1.620 39.945 38.460 -0.224 0.000 1.255 37 Y HN 0.873 nan 8.280 nan 0.000 0.500 38 C N -0.321 118.917 119.300 -0.103 0.000 3.176 38 C HA 0.479 4.943 4.460 0.007 0.000 0.343 38 C C -3.171 171.648 174.990 -0.285 0.000 1.332 38 C CA -2.169 56.723 59.018 -0.210 0.000 1.200 38 C CB 1.102 28.713 27.740 -0.215 0.000 1.440 38 C HN 0.506 nan 8.230 nan 0.000 0.458 39 P HA 0.298 nan 4.420 nan 0.000 0.271 39 P C 0.650 177.741 177.300 -0.348 0.000 1.216 39 P CA -0.078 62.685 63.100 -0.562 0.000 0.776 39 P CB 0.462 31.553 31.700 -1.016 0.000 0.881 40 R N 3.440 123.842 120.500 -0.164 0.000 2.235 40 R HA -0.106 4.239 4.340 0.007 0.000 0.213 40 R C 1.512 177.884 176.300 0.119 0.000 1.059 40 R CA 0.998 57.056 56.100 -0.070 0.000 0.997 40 R CB -0.896 29.332 30.300 -0.120 0.000 0.884 40 R HN 0.619 nan 8.270 nan 0.000 0.462 41 H N 0.156 119.327 119.070 0.169 0.000 2.562 41 H HA 0.048 4.608 4.556 0.008 0.000 0.272 41 H C 1.467 176.895 175.328 0.167 0.000 1.019 41 H CA 0.538 56.771 56.048 0.309 0.000 1.160 41 H CB 0.176 30.112 29.762 0.290 0.000 1.334 41 H HN 0.139 nan 8.280 nan 0.000 0.611 42 V N 2.394 122.284 119.914 -0.040 0.000 2.594 42 V HA -0.187 3.937 4.120 0.007 0.000 0.253 42 V C 2.266 178.447 176.094 0.145 0.000 1.069 42 V CA 1.463 63.770 62.300 0.010 0.000 1.082 42 V CB -0.634 31.152 31.823 -0.061 0.000 0.680 42 V HN 0.663 nan 8.190 nan 0.000 0.469 43 I N -2.221 118.470 120.570 0.202 0.000 3.684 43 I HA 0.152 4.326 4.170 0.007 0.000 0.304 43 I C 0.786 176.974 176.117 0.119 0.000 1.278 43 I CA -0.216 61.198 61.300 0.190 0.000 1.272 43 I CB -0.882 37.259 38.000 0.234 0.000 1.029 43 I HN 0.196 nan 8.210 nan 0.000 0.458 44 C N 0.429 119.815 119.300 0.143 0.000 2.325 44 C HA 0.658 5.122 4.460 0.007 0.000 0.370 44 C C 0.643 175.675 174.990 0.070 0.000 1.217 44 C CA -0.203 58.860 59.018 0.075 0.000 2.254 44 C CB 1.292 29.081 27.740 0.081 0.000 2.282 44 C HN 0.476 nan 8.230 nan 0.000 0.564 45 T N 0.225 114.796 114.554 0.029 0.000 3.031 45 T HA 0.518 4.872 4.350 0.007 0.000 0.305 45 T C 0.432 175.140 174.700 0.013 0.000 0.985 45 T CA 0.883 62.999 62.100 0.027 0.000 1.008 45 T CB 0.702 69.578 68.868 0.014 0.000 1.005 45 T HN 1.552 nan 8.240 nan 0.000 0.444 46 A N 4.167 126.998 122.820 0.019 0.000 5.017 46 A HA -0.284 4.041 4.320 0.007 0.000 0.368 46 A C 1.767 179.350 177.584 -0.001 0.000 1.562 46 A CA 2.525 54.568 52.037 0.010 0.000 0.699 46 A CB -1.760 17.247 19.000 0.011 0.000 1.542 46 A HN 1.006 nan 8.150 nan 0.000 0.438 47 E N 0.292 120.489 120.200 -0.005 0.000 2.478 47 E HA -0.124 4.231 4.350 0.007 0.000 0.198 47 E C 0.953 177.539 176.600 -0.023 0.000 1.046 47 E CA 1.305 57.698 56.400 -0.012 0.000 0.870 47 E CB -0.400 29.294 29.700 -0.010 0.000 0.818 47 E HN 0.669 nan 8.360 nan 0.000 0.527 48 D N 0.870 121.253 120.400 -0.029 0.000 2.117 48 D HA -0.105 4.540 4.640 0.007 0.000 0.198 48 D C 1.800 178.062 176.300 -0.064 0.000 0.982 48 D CA 0.982 54.949 54.000 -0.056 0.000 0.828 48 D CB -0.022 40.743 40.800 -0.058 0.000 0.967 48 D HN 0.193 nan 8.370 nan 0.000 0.464 49 M N 0.330 119.908 119.600 -0.036 0.000 2.202 49 M HA -0.085 4.399 4.480 0.007 0.000 0.262 49 M C 2.311 178.599 176.300 -0.019 0.000 1.063 49 M CA 0.687 55.973 55.300 -0.025 0.000 1.097 49 M CB -0.987 31.600 32.600 -0.021 0.000 1.382 49 M HN 0.087 nan 8.290 nan 0.000 0.413 50 L N -0.434 120.778 121.223 -0.020 0.000 2.051 50 L HA -0.221 4.124 4.340 0.007 0.000 0.214 50 L C 0.663 177.524 176.870 -0.014 0.000 1.076 50 L CA 1.303 56.134 54.840 -0.014 0.000 0.758 50 L CB -0.560 41.491 42.059 -0.013 0.000 0.890 50 L HN 0.404 nan 8.230 nan 0.000 0.433 51 N N -1.229 117.455 118.700 -0.026 0.000 2.946 51 N HA 0.209 4.953 4.740 0.007 0.000 0.213 51 N C -2.748 172.726 175.510 -0.060 0.000 1.440 51 N CA -1.010 52.025 53.050 -0.025 0.000 0.745 51 N CB 0.791 39.269 38.487 -0.015 0.000 1.471 51 N HN -0.195 nan 8.380 nan 0.000 0.569 52 P HA 0.210 nan 4.420 nan 0.000 0.271 52 P C -0.805 176.369 177.300 -0.210 0.000 1.216 52 P CA -0.155 62.782 63.100 -0.272 0.000 0.776 52 P CB 0.569 31.911 31.700 -0.596 0.000 0.881 53 N N 2.161 120.744 118.700 -0.196 0.000 2.511 53 N HA 0.110 4.854 4.740 0.007 0.000 0.249 53 N C 0.092 175.552 175.510 -0.083 0.000 0.971 53 N CA -0.274 52.732 53.050 -0.073 0.000 0.938 53 N CB 0.432 38.909 38.487 -0.017 0.000 1.131 53 N HN 0.275 nan 8.380 nan 0.000 0.505 54 Y N 1.909 122.239 120.300 0.051 0.000 2.439 54 Y HA -0.070 4.485 4.550 0.007 0.000 0.292 54 Y C 1.694 177.631 175.900 0.061 0.000 1.130 54 Y CA 0.733 58.871 58.100 0.063 0.000 1.254 54 Y CB 0.457 38.961 38.460 0.073 0.000 1.000 54 Y HN 0.537 nan 8.280 nan 0.000 0.554 55 E N 0.226 120.529 120.200 0.173 0.000 2.028 55 E HA -0.151 4.203 4.350 0.007 0.000 0.191 55 E C 1.708 178.358 176.600 0.082 0.000 0.988 55 E CA 1.504 57.974 56.400 0.117 0.000 0.799 55 E CB -0.320 29.432 29.700 0.087 0.000 0.755 55 E HN 0.312 nan 8.360 nan 0.000 0.447 56 D N 0.249 120.679 120.400 0.051 0.000 2.088 56 D HA -0.145 4.499 4.640 0.007 0.000 0.191 56 D C 2.044 178.360 176.300 0.025 0.000 0.992 56 D CA 0.881 54.897 54.000 0.027 0.000 0.831 56 D CB -0.425 40.378 40.800 0.004 0.000 0.973 56 D HN 0.078 nan 8.370 nan 0.000 0.447 57 L N -0.059 121.167 121.223 0.005 0.000 2.089 57 L HA -0.211 4.134 4.340 0.007 0.000 0.213 57 L C 2.376 179.277 176.870 0.051 0.000 1.079 57 L CA 0.656 55.495 54.840 -0.001 0.000 0.758 57 L CB -0.304 41.716 42.059 -0.064 0.000 0.891 57 L HN 0.107 nan 8.230 nan 0.000 0.433 58 L N -0.829 120.458 121.223 0.107 0.000 2.209 58 L HA -0.082 4.262 4.340 0.007 0.000 0.207 58 L C 2.151 179.102 176.870 0.137 0.000 1.094 58 L CA 1.178 56.111 54.840 0.155 0.000 0.790 58 L CB -0.292 41.896 42.059 0.216 0.000 0.932 58 L HN 0.041 nan 8.230 nan 0.000 0.447 59 I N 0.191 120.824 120.570 0.106 0.000 2.423 59 I HA -0.231 3.944 4.170 0.007 0.000 0.254 59 I C 2.069 178.223 176.117 0.061 0.000 1.151 59 I CA 1.344 62.699 61.300 0.091 0.000 1.421 59 I CB -0.494 37.543 38.000 0.061 0.000 1.079 59 I HN 0.267 nan 8.210 nan 0.000 0.431 60 R N 0.343 120.863 120.500 0.032 0.000 2.335 60 R HA 0.108 4.453 4.340 0.007 0.000 0.223 60 R C 0.040 176.315 176.300 -0.042 0.000 0.940 60 R CA 0.109 56.206 56.100 -0.004 0.000 1.086 60 R CB 0.017 30.308 30.300 -0.015 0.000 1.073 60 R HN 0.133 nan 8.270 nan 0.000 0.504 61 K N 0.721 121.095 120.400 -0.044 0.000 2.350 61 K HA 0.414 4.738 4.320 0.007 0.000 0.241 61 K C -0.152 176.360 176.600 -0.146 0.000 0.994 61 K CA -0.544 55.636 56.287 -0.179 0.000 0.839 61 K CB 2.160 34.477 32.500 -0.304 0.000 1.244 61 K HN -0.003 nan 8.250 nan 0.000 0.443 62 S N -0.495 115.055 115.700 -0.251 0.000 2.697 62 S HA 0.325 4.800 4.470 0.007 0.000 0.289 62 S C 0.614 175.127 174.600 -0.145 0.000 1.149 62 S CA -0.767 57.395 58.200 -0.064 0.000 0.850 62 S CB 1.069 64.287 63.200 0.030 0.000 1.151 62 S HN 0.452 nan 8.310 nan 0.000 0.491 63 N N 1.119 119.926 118.700 0.179 0.000 2.091 63 N HA -0.179 4.565 4.740 0.007 0.000 0.193 63 N C 1.224 176.779 175.510 0.075 0.000 1.021 63 N CA 2.064 55.248 53.050 0.223 0.000 0.862 63 N CB -1.029 37.602 38.487 0.241 0.000 1.018 63 N HN 0.733 nan 8.380 nan 0.000 0.429 64 H N -0.226 118.810 119.070 -0.056 0.000 2.543 64 H HA 0.079 4.640 4.556 0.008 0.000 0.286 64 H C 1.408 176.631 175.328 -0.175 0.000 1.037 64 H CA 1.051 57.049 56.048 -0.085 0.000 1.250 64 H CB -0.113 29.608 29.762 -0.067 0.000 1.373 64 H HN 0.260 nan 8.280 nan 0.000 0.580 65 S N -0.264 115.283 115.700 -0.255 0.000 2.593 65 S HA 0.094 4.569 4.470 0.007 0.000 0.217 65 S C -0.204 174.008 174.600 -0.647 0.000 0.966 65 S CA -0.181 57.736 58.200 -0.473 0.000 0.914 65 S CB -0.071 62.777 63.200 -0.587 0.000 0.776 65 S HN 0.076 nan 8.310 nan 0.000 0.523 66 F N 2.043 121.939 119.950 -0.090 0.000 2.382 66 F HA 0.527 5.058 4.527 0.007 0.000 0.361 66 F C -0.425 175.314 175.800 -0.101 0.000 1.109 66 F CA -1.724 56.216 58.000 -0.100 0.000 1.031 66 F CB 1.132 40.058 39.000 -0.122 0.000 1.234 66 F HN -0.011 nan 8.300 nan 0.000 0.445 67 L N 6.205 127.469 121.223 0.069 0.000 2.260 67 L HA 0.703 5.048 4.340 0.007 0.000 0.289 67 L C -0.591 176.273 176.870 -0.011 0.000 1.057 67 L CA -0.577 54.265 54.840 0.005 0.000 0.811 67 L CB 0.810 42.862 42.059 -0.011 0.000 1.184 67 L HN 0.404 nan 8.230 nan 0.000 0.429 68 V N 4.603 124.481 119.914 -0.060 0.000 2.604 68 V HA 0.677 4.801 4.120 0.007 0.000 0.305 68 V C -0.968 175.050 176.094 -0.127 0.000 1.043 68 V CA -0.403 61.835 62.300 -0.105 0.000 0.888 68 V CB 1.871 33.593 31.823 -0.169 0.000 0.995 68 V HN 0.856 nan 8.190 nan 0.000 0.429 69 Q N 4.443 124.181 119.800 -0.104 0.000 2.340 69 Q HA 0.757 5.102 4.340 0.007 0.000 0.268 69 Q C -0.613 175.339 176.000 -0.079 0.000 1.031 69 Q CA -0.676 55.075 55.803 -0.086 0.000 0.804 69 Q CB 2.432 31.147 28.738 -0.037 0.000 1.286 69 Q HN 1.108 nan 8.270 nan 0.000 0.448 70 A N 2.100 124.870 122.820 -0.084 0.000 2.444 70 A HA 0.684 5.008 4.320 0.007 0.000 0.332 70 A C 0.826 178.447 177.584 0.062 0.000 1.430 70 A CA 0.439 52.487 52.037 0.018 0.000 0.975 70 A CB -0.255 18.776 19.000 0.051 0.000 1.147 70 A HN 1.004 nan 8.150 nan 0.000 0.524 71 G N 3.436 112.274 108.800 0.064 0.000 2.536 71 G HA2 -0.382 3.582 3.960 0.007 0.000 0.280 71 G HA3 -0.382 3.582 3.960 0.007 0.000 0.280 71 G C 0.764 175.684 174.900 0.033 0.000 1.152 71 G CA 0.815 45.948 45.100 0.055 0.000 0.970 71 G HN 1.326 nan 8.290 nan 0.000 0.549 72 N N 0.491 119.208 118.700 0.029 0.000 2.368 72 N HA 0.191 4.935 4.740 0.007 0.000 0.176 72 N C 1.235 176.748 175.510 0.005 0.000 1.021 72 N CA 1.237 54.297 53.050 0.017 0.000 0.888 72 N CB -0.715 37.783 38.487 0.019 0.000 0.995 72 N HN 0.903 nan 8.380 nan 0.000 0.437 73 V N 1.036 120.955 119.914 0.009 0.000 3.061 73 V HA -0.066 4.058 4.120 0.007 0.000 0.306 73 V C 0.574 176.644 176.094 -0.040 0.000 1.118 73 V CA 0.163 62.459 62.300 -0.006 0.000 1.231 73 V CB 0.249 32.079 31.823 0.011 0.000 0.956 73 V HN 0.355 nan 8.190 nan 0.000 0.499 74 Q N 2.237 122.005 119.800 -0.054 0.000 2.293 74 Q HA 0.574 4.918 4.340 0.007 0.000 0.261 74 Q C -1.122 174.803 176.000 -0.125 0.000 0.960 74 Q CA -0.570 55.183 55.803 -0.084 0.000 0.882 74 Q CB 1.982 30.682 28.738 -0.064 0.000 1.275 74 Q HN 0.579 nan 8.270 nan 0.000 0.445 75 L N 2.002 123.111 121.223 -0.189 0.000 2.334 75 L HA 0.557 4.901 4.340 0.007 0.000 0.275 75 L C 0.113 176.874 176.870 -0.182 0.000 1.036 75 L CA -0.691 54.005 54.840 -0.240 0.000 0.807 75 L CB 1.313 43.112 42.059 -0.434 0.000 1.231 75 L HN 0.362 nan 8.230 nan 0.000 0.438 76 R N 1.558 121.964 120.500 -0.156 0.000 2.229 76 R HA 0.381 4.725 4.340 0.007 0.000 0.332 76 R C -0.792 175.431 176.300 -0.128 0.000 0.989 76 R CA -0.471 55.548 56.100 -0.135 0.000 0.842 76 R CB 1.707 31.942 30.300 -0.110 0.000 1.119 76 R HN 0.479 nan 8.270 nan 0.000 0.456 77 V N 7.198 127.042 119.914 -0.117 0.000 2.530 77 V HA 0.265 4.390 4.120 0.007 0.000 0.282 77 V C 0.422 176.495 176.094 -0.035 0.000 1.048 77 V CA 0.033 62.291 62.300 -0.070 0.000 0.997 77 V CB 0.785 32.598 31.823 -0.016 0.000 0.987 77 V HN 0.841 nan 8.190 nan 0.000 0.477 78 I N 4.380 124.943 120.570 -0.011 0.000 3.326 78 I HA 0.848 5.022 4.170 0.007 0.000 0.336 78 I C 0.171 176.308 176.117 0.034 0.000 1.543 78 I CA -0.055 61.253 61.300 0.013 0.000 1.013 78 I CB 0.330 38.326 38.000 -0.006 0.000 1.468 78 I HN 0.889 nan 8.210 nan 0.000 0.515 79 G N 1.866 110.711 108.800 0.074 0.000 2.351 79 G HA2 0.327 4.291 3.960 0.007 0.000 0.296 79 G HA3 0.327 4.291 3.960 0.007 0.000 0.296 79 G C -1.498 173.463 174.900 0.102 0.000 1.685 79 G CA -0.633 44.496 45.100 0.048 0.000 0.936 79 G HN 0.595 nan 8.290 nan 0.000 0.714 80 H N -1.212 117.862 119.070 0.007 0.000 2.977 80 H HA 0.910 5.470 4.556 0.007 0.000 0.350 80 H C -0.225 175.088 175.328 -0.024 0.000 1.238 80 H CA -0.544 55.486 56.048 -0.029 0.000 1.124 80 H CB 1.833 31.627 29.762 0.052 0.000 1.866 80 H HN 1.606 nan 8.280 nan 0.000 0.550 81 S N 0.760 116.471 115.700 0.018 0.000 2.643 81 S HA 0.438 4.913 4.470 0.007 0.000 0.266 81 S C -1.245 173.359 174.600 0.005 0.000 1.130 81 S CA -1.086 57.102 58.200 -0.019 0.000 0.817 81 S CB 1.963 65.126 63.200 -0.061 0.000 1.107 81 S HN 0.826 nan 8.310 nan 0.000 0.471 82 M N 1.577 121.183 119.600 0.010 0.000 2.321 82 M HA 0.537 5.021 4.480 0.007 0.000 0.315 82 M C -1.501 174.793 176.300 -0.010 0.000 1.052 82 M CA -0.233 55.069 55.300 0.002 0.000 0.936 82 M CB 1.966 34.586 32.600 0.034 0.000 1.639 82 M HN 0.871 nan 8.290 nan 0.000 0.433 83 Q N 4.776 124.563 119.800 -0.022 0.000 2.347 83 Q HA 0.330 4.674 4.340 0.007 0.000 0.265 83 Q C -0.347 175.627 176.000 -0.042 0.000 1.024 83 Q CA -0.427 55.366 55.803 -0.015 0.000 0.731 83 Q CB 0.871 29.617 28.738 0.013 0.000 1.245 83 Q HN 1.055 nan 8.270 nan 0.000 0.472 84 N N 1.672 120.346 118.700 -0.043 0.000 1.518 84 N HA -0.310 4.435 4.740 0.007 0.000 0.146 84 N C 0.224 175.674 175.510 -0.101 0.000 0.621 84 N CA 2.190 55.201 53.050 -0.065 0.000 1.108 84 N CB -1.232 37.206 38.487 -0.082 0.000 1.310 84 N HN 0.698 nan 8.380 nan 0.000 0.457 85 C N 1.614 120.832 119.300 -0.136 0.000 2.855 85 C HA 0.491 4.956 4.460 0.007 0.000 0.279 85 C C 0.876 175.812 174.990 -0.090 0.000 1.270 85 C CA -0.510 58.414 59.018 -0.157 0.000 1.702 85 C CB -1.195 26.418 27.740 -0.213 0.000 1.949 85 C HN 0.189 nan 8.230 nan 0.000 0.618 86 L N 0.841 122.010 121.223 -0.091 0.000 2.331 86 L HA 0.521 4.865 4.340 0.007 0.000 0.275 86 L C -0.308 176.509 176.870 -0.088 0.000 1.022 86 L CA -0.451 54.341 54.840 -0.079 0.000 0.812 86 L CB 1.189 43.221 42.059 -0.046 0.000 1.257 86 L HN 0.034 nan 8.230 nan 0.000 0.435 87 L N 2.744 123.889 121.223 -0.131 0.000 2.289 87 L HA 0.448 4.793 4.340 0.007 0.000 0.285 87 L C -0.283 176.467 176.870 -0.200 0.000 1.049 87 L CA -0.551 54.187 54.840 -0.170 0.000 0.804 87 L CB 1.229 43.115 42.059 -0.287 0.000 1.195 87 L HN 0.570 nan 8.230 nan 0.000 0.428 88 R N 4.873 125.254 120.500 -0.198 0.000 2.288 88 R HA 0.551 4.895 4.340 0.007 0.000 0.326 88 R C -1.180 174.967 176.300 -0.256 0.000 0.959 88 R CA -0.506 55.411 56.100 -0.305 0.000 0.834 88 R CB 1.116 31.260 30.300 -0.259 0.000 1.157 88 R HN 0.486 nan 8.270 nan 0.000 0.470 89 L N 3.842 124.883 121.223 -0.302 0.000 2.280 89 L HA 0.415 4.759 4.340 0.007 0.000 0.287 89 L C 0.051 176.812 176.870 -0.182 0.000 1.023 89 L CA -1.186 53.523 54.840 -0.217 0.000 0.819 89 L CB 0.866 42.764 42.059 -0.269 0.000 1.212 89 L HN 0.259 nan 8.230 nan 0.000 0.420 90 K N 3.232 123.566 120.400 -0.110 0.000 2.295 90 K HA 0.480 4.805 4.320 0.007 0.000 0.270 90 K C -0.117 176.437 176.600 -0.077 0.000 1.011 90 K CA -0.236 56.003 56.287 -0.080 0.000 0.953 90 K CB 1.785 34.257 32.500 -0.046 0.000 0.956 90 K HN 0.480 nan 8.250 nan 0.000 0.477 91 V N -1.707 118.167 119.914 -0.067 0.000 3.130 91 V HA 0.319 4.443 4.120 0.007 0.000 0.310 91 V C 0.736 176.811 176.094 -0.031 0.000 1.158 91 V CA -0.863 61.385 62.300 -0.086 0.000 1.029 91 V CB 1.944 33.652 31.823 -0.192 0.000 1.057 91 V HN 0.688 nan 8.190 nan 0.000 0.436 92 D N 0.767 121.144 120.400 -0.038 0.000 2.097 92 D HA -0.066 4.578 4.640 0.007 0.000 0.197 92 D C 0.850 177.175 176.300 0.042 0.000 0.984 92 D CA 1.484 55.483 54.000 -0.002 0.000 0.826 92 D CB -0.806 39.986 40.800 -0.014 0.000 0.973 92 D HN 0.679 nan 8.370 nan 0.000 0.460 93 T N 0.740 115.328 114.554 0.055 0.000 2.794 93 T HA 0.298 4.653 4.350 0.007 0.000 0.296 93 T C 0.155 175.065 174.700 0.350 0.000 0.949 93 T CA -0.489 61.717 62.100 0.177 0.000 1.101 93 T CB 1.429 70.421 68.868 0.206 0.000 0.905 93 T HN 0.014 nan 8.240 nan 0.000 0.516 94 S N 2.156 118.020 115.700 0.272 0.000 2.603 94 S HA 0.209 4.684 4.470 0.007 0.000 0.268 94 S C 0.367 175.082 174.600 0.191 0.000 1.317 94 S CA -0.728 57.618 58.200 0.244 0.000 1.012 94 S CB 0.249 63.508 63.200 0.099 0.000 0.926 94 S HN 0.709 nan 8.310 nan 0.000 0.539 95 N N 2.711 121.264 118.700 -0.244 0.000 2.414 95 N HA 0.322 5.067 4.740 0.007 0.000 0.256 95 N C -1.481 173.767 175.510 -0.437 0.000 1.029 95 N CA -2.139 50.373 53.050 -0.897 0.000 0.948 95 N CB 1.280 38.611 38.487 -1.926 0.000 1.102 95 N HN 0.254 nan 8.380 nan 0.000 0.496 96 P HA -0.132 nan 4.420 nan 0.000 0.218 96 P C 0.019 177.223 177.300 -0.160 0.000 1.148 96 P CA 1.392 64.402 63.100 -0.149 0.000 0.822 96 P CB 0.361 32.013 31.700 -0.080 0.000 0.784 97 K N -0.751 119.508 120.400 -0.234 0.000 2.417 97 K HA 0.122 4.446 4.320 0.007 0.000 0.196 97 K C 0.316 176.811 176.600 -0.175 0.000 1.023 97 K CA -0.009 56.175 56.287 -0.172 0.000 1.122 97 K CB -0.210 32.197 32.500 -0.155 0.000 0.850 97 K HN 0.048 nan 8.250 nan 0.000 0.521 98 T N 4.095 118.516 114.554 -0.221 0.000 2.871 98 T HA 0.067 4.421 4.350 0.007 0.000 0.296 98 T C -2.191 172.495 174.700 -0.024 0.000 0.998 98 T CA -0.748 61.261 62.100 -0.152 0.000 1.162 98 T CB 0.421 69.205 68.868 -0.140 0.000 0.947 98 T HN 0.066 nan 8.240 nan 0.000 0.536 99 P HA 0.381 nan 4.420 nan 0.000 0.285 99 P C -0.424 176.980 177.300 0.173 0.000 1.280 99 P CA -1.044 62.102 63.100 0.076 0.000 0.862 99 P CB 0.739 32.468 31.700 0.049 0.000 1.153 100 K N 1.352 121.803 120.400 0.084 0.000 2.437 100 K HA 0.075 4.399 4.320 0.007 0.000 0.277 100 K C -0.308 176.361 176.600 0.115 0.000 1.073 100 K CA 0.871 57.183 56.287 0.041 0.000 1.105 100 K CB -0.472 32.023 32.500 -0.007 0.000 0.881 100 K HN 0.548 nan 8.250 nan 0.000 0.475 101 Y N 0.574 120.869 120.300 -0.009 0.000 2.677 101 Y HA 0.622 5.175 4.550 0.006 0.000 0.334 101 Y C -1.129 174.764 175.900 -0.011 0.000 1.154 101 Y CA -1.419 56.706 58.100 0.043 0.000 1.070 101 Y CB 1.372 39.971 38.460 0.233 0.000 1.294 101 Y HN 0.488 nan 8.280 nan 0.000 0.475 102 K N 0.407 120.950 120.400 0.239 0.000 2.642 102 K HA 0.514 4.838 4.320 0.007 0.000 0.290 102 K C -2.273 174.574 176.600 0.411 0.000 1.006 102 K CA -0.810 55.500 56.287 0.039 0.000 0.869 102 K CB 1.613 34.066 32.500 -0.077 0.000 1.499 102 K HN 0.687 nan 8.250 nan 0.000 0.403 103 F N 1.591 121.637 119.950 0.159 0.000 2.420 103 F HA 0.545 5.076 4.527 0.007 0.000 0.342 103 F C 0.136 175.976 175.800 0.066 0.000 1.113 103 F CA -1.292 56.779 58.000 0.118 0.000 1.059 103 F CB 2.205 41.226 39.000 0.035 0.000 1.128 103 F HN 0.369 nan 8.300 nan 0.000 0.475 104 V N 2.427 122.498 119.914 0.262 0.000 2.789 104 V HA 0.574 4.699 4.120 0.007 0.000 0.311 104 V C -1.013 175.170 176.094 0.149 0.000 1.073 104 V CA -1.096 61.298 62.300 0.156 0.000 0.921 104 V CB 2.003 33.890 31.823 0.108 0.000 1.009 104 V HN 0.881 nan 8.190 nan 0.000 0.426 105 R N 4.432 125.016 120.500 0.139 0.000 2.196 105 R HA 0.543 4.888 4.340 0.007 0.000 0.340 105 R C -0.263 176.169 176.300 0.221 0.000 1.043 105 R CA -0.513 55.713 56.100 0.211 0.000 0.883 105 R CB 0.812 31.198 30.300 0.143 0.000 1.078 105 R HN 0.930 nan 8.270 nan 0.000 0.462 106 I N 3.268 123.979 120.570 0.235 0.000 2.823 106 I HA 0.025 4.200 4.170 0.007 0.000 0.290 106 I C 0.081 176.259 176.117 0.103 0.000 1.091 106 I CA -0.138 61.211 61.300 0.081 0.000 1.365 106 I CB 1.183 39.144 38.000 -0.064 0.000 1.427 106 I HN 0.582 nan 8.210 nan 0.000 0.583 107 Q N 5.622 125.465 119.800 0.071 0.000 2.226 107 Q HA 0.432 4.776 4.340 0.007 0.000 0.256 107 Q C -2.312 173.711 176.000 0.037 0.000 0.962 107 Q CA -2.058 53.796 55.803 0.086 0.000 0.887 107 Q CB 0.833 29.620 28.738 0.082 0.000 1.282 107 Q HN 0.315 nan 8.270 nan 0.000 0.449 108 P HA 0.128 nan 4.420 nan 0.000 0.268 108 P C 0.588 177.867 177.300 -0.036 0.000 1.204 108 P CA 0.839 63.906 63.100 -0.056 0.000 0.768 108 P CB 0.548 32.153 31.700 -0.158 0.000 0.842 109 G N 1.798 110.571 108.800 -0.046 0.000 2.349 109 G HA2 -0.213 3.752 3.960 0.007 0.000 0.213 109 G HA3 -0.213 3.752 3.960 0.007 0.000 0.213 109 G C 0.161 175.053 174.900 -0.013 0.000 1.044 109 G CA -0.398 44.676 45.100 -0.042 0.000 0.633 109 G HN 0.552 nan 8.290 nan 0.000 0.506 110 Q N 1.519 121.327 119.800 0.014 0.000 2.417 110 Q HA 0.523 4.868 4.340 0.007 0.000 0.241 110 Q C 0.729 176.773 176.000 0.074 0.000 1.008 110 Q CA 0.769 56.600 55.803 0.046 0.000 0.901 110 Q CB 0.876 29.645 28.738 0.051 0.000 1.259 110 Q HN 0.585 nan 8.270 nan 0.000 0.489 111 T N -1.272 113.335 114.554 0.087 0.000 2.950 111 T HA 0.800 5.155 4.350 0.007 0.000 0.288 111 T C -0.654 174.149 174.700 0.172 0.000 1.035 111 T CA -0.786 61.338 62.100 0.040 0.000 1.028 111 T CB 0.856 69.717 68.868 -0.013 0.000 1.109 111 T HN 0.536 nan 8.240 nan 0.000 0.514 112 F N -2.090 117.814 119.950 -0.076 0.000 2.773 112 F HA 0.760 5.291 4.527 0.007 0.000 0.314 112 F C -1.127 174.539 175.800 -0.223 0.000 1.160 112 F CA -1.272 56.662 58.000 -0.110 0.000 0.920 112 F CB 0.953 39.879 39.000 -0.123 0.000 1.323 112 F HN 0.566 nan 8.300 nan 0.000 0.457 113 S N 1.078 116.654 115.700 -0.207 0.000 2.489 113 S HA 0.716 5.190 4.470 0.007 0.000 0.291 113 S C -0.838 173.476 174.600 -0.476 0.000 1.151 113 S CA -0.680 57.223 58.200 -0.495 0.000 1.082 113 S CB 1.638 64.457 63.200 -0.635 0.000 1.019 113 S HN 0.549 nan 8.310 nan 0.000 0.492 114 V N 3.916 123.512 119.914 -0.530 0.000 2.435 114 V HA 0.399 4.523 4.120 0.007 0.000 0.290 114 V C -0.573 175.375 176.094 -0.244 0.000 1.030 114 V CA -0.731 61.356 62.300 -0.355 0.000 0.881 114 V CB 1.488 32.890 31.823 -0.702 0.000 0.983 114 V HN 0.685 nan 8.190 nan 0.000 0.445 115 L N 5.711 127.005 121.223 0.118 0.000 2.287 115 L HA 0.699 5.044 4.340 0.007 0.000 0.280 115 L C 0.595 177.530 176.870 0.108 0.000 1.055 115 L CA -0.280 54.657 54.840 0.161 0.000 0.863 115 L CB 0.582 42.821 42.059 0.299 0.000 1.245 115 L HN 0.728 nan 8.230 nan 0.000 0.432 116 A N 4.768 127.619 122.820 0.052 0.000 2.484 116 A HA 0.448 4.772 4.320 0.007 0.000 0.268 116 A C 0.041 177.576 177.584 -0.082 0.000 1.114 116 A CA -0.165 51.866 52.037 -0.011 0.000 0.780 116 A CB -0.469 18.539 19.000 0.014 0.000 1.061 116 A HN 0.793 nan 8.150 nan 0.000 0.505 117 C N 1.326 120.493 119.300 -0.222 0.000 2.595 117 C HA 0.837 5.302 4.460 0.007 0.000 0.338 117 C C -0.926 173.723 174.990 -0.568 0.000 1.219 117 C CA -0.464 58.429 59.018 -0.208 0.000 1.811 117 C CB 0.869 28.577 27.740 -0.054 0.000 2.313 117 C HN 0.777 nan 8.230 nan 0.000 0.499 118 Y N 1.298 121.650 120.300 0.087 0.000 2.330 118 Y HA 0.326 4.880 4.550 0.007 0.000 0.324 118 Y C 0.330 176.266 175.900 0.059 0.000 1.093 118 Y CA -0.680 57.466 58.100 0.077 0.000 1.103 118 Y CB 0.711 39.214 38.460 0.071 0.000 1.183 118 Y HN 0.823 nan 8.280 nan 0.000 0.433 119 N N 1.976 120.780 118.700 0.174 0.000 2.758 119 N HA -0.197 4.547 4.740 0.007 0.000 0.248 119 N C 1.003 176.561 175.510 0.079 0.000 1.076 119 N CA 1.297 54.412 53.050 0.110 0.000 0.696 119 N CB -1.129 37.423 38.487 0.109 0.000 0.979 119 N HN 1.329 nan 8.380 nan 0.000 0.550 120 G N -0.906 107.932 108.800 0.063 0.000 2.168 120 G HA2 -0.322 3.643 3.960 0.007 0.000 0.263 120 G HA3 -0.322 3.643 3.960 0.007 0.000 0.263 120 G C -0.043 174.898 174.900 0.070 0.000 0.977 120 G CA 0.813 45.946 45.100 0.055 0.000 0.659 120 G HN 1.118 nan 8.290 nan 0.000 0.533 121 S N 1.135 116.887 115.700 0.087 0.000 2.566 121 S HA 0.660 5.134 4.470 0.007 0.000 0.324 121 S C -2.462 172.202 174.600 0.107 0.000 1.081 121 S CA -1.330 56.927 58.200 0.095 0.000 1.105 121 S CB 1.659 64.921 63.200 0.102 0.000 0.981 121 S HN 0.067 nan 8.310 nan 0.000 0.464 122 P HA 0.077 nan 4.420 nan 0.000 0.261 122 P C 0.218 177.587 177.300 0.116 0.000 1.183 122 P CA 0.186 63.340 63.100 0.090 0.000 0.761 122 P CB 0.928 32.678 31.700 0.083 0.000 0.785 123 S N 2.345 118.127 115.700 0.137 0.000 2.475 123 S HA 0.371 4.846 4.470 0.007 0.000 0.224 123 S C 0.645 175.324 174.600 0.132 0.000 1.042 123 S CA 0.790 59.098 58.200 0.179 0.000 0.935 123 S CB -0.220 63.177 63.200 0.328 0.000 0.801 123 S HN 0.659 nan 8.310 nan 0.000 0.509 124 G N -0.212 108.661 108.800 0.122 0.000 2.361 124 G HA2 0.409 4.373 3.960 0.007 0.000 0.299 124 G HA3 0.409 4.373 3.960 0.007 0.000 0.299 124 G C -2.062 172.916 174.900 0.131 0.000 1.544 124 G CA -0.127 45.042 45.100 0.116 0.000 0.860 124 G HN 0.460 nan 8.290 nan 0.000 0.610 125 V N 1.282 121.268 119.914 0.119 0.000 2.628 125 V HA 0.957 5.081 4.120 0.007 0.000 0.306 125 V C -0.952 175.207 176.094 0.108 0.000 1.045 125 V CA -0.755 61.592 62.300 0.078 0.000 0.905 125 V CB 1.436 33.310 31.823 0.084 0.000 0.997 125 V HN 1.443 nan 8.190 nan 0.000 0.436 126 Y N 2.740 122.989 120.300 -0.086 0.000 2.597 126 Y HA 0.654 5.209 4.550 0.008 0.000 0.340 126 Y C -0.798 174.989 175.900 -0.187 0.000 1.097 126 Y CA -1.019 57.000 58.100 -0.135 0.000 1.037 126 Y CB 1.436 39.804 38.460 -0.155 0.000 1.305 126 Y HN 0.582 nan 8.280 nan 0.000 0.463 127 Q N 1.574 121.313 119.800 -0.102 0.000 2.214 127 Q HA 0.743 5.087 4.340 0.007 0.000 0.251 127 Q C -0.911 174.967 176.000 -0.203 0.000 0.936 127 Q CA -0.511 55.145 55.803 -0.245 0.000 0.894 127 Q CB 1.985 30.602 28.738 -0.203 0.000 1.252 127 Q HN 1.079 nan 8.270 nan 0.000 0.448 128 C N -0.771 118.282 119.300 -0.412 0.000 3.320 128 C HA 0.967 5.432 4.460 0.007 0.000 0.335 128 C C -1.266 173.432 174.990 -0.486 0.000 1.430 128 C CA -0.782 58.015 59.018 -0.368 0.000 1.271 128 C CB 0.874 28.423 27.740 -0.318 0.000 1.609 128 C HN 0.906 nan 8.230 nan 0.000 0.457 129 A N 1.250 123.883 122.820 -0.311 0.000 2.350 129 A HA 0.773 5.097 4.320 0.007 0.000 0.324 129 A C -0.416 177.084 177.584 -0.140 0.000 1.118 129 A CA -0.421 51.489 52.037 -0.211 0.000 0.783 129 A CB 1.132 20.059 19.000 -0.121 0.000 1.236 129 A HN 1.574 nan 8.150 nan 0.000 0.457 130 M N 3.813 123.401 119.600 -0.019 0.000 2.429 130 M HA 0.194 4.678 4.480 0.007 0.000 0.334 130 M C 0.514 176.793 176.300 -0.035 0.000 1.560 130 M CA 0.069 55.386 55.300 0.027 0.000 1.291 130 M CB -0.489 32.128 32.600 0.029 0.000 1.754 130 M HN 0.636 nan 8.290 nan 0.000 0.456 131 R N 5.080 125.563 120.500 -0.028 0.000 2.817 131 R HA 0.029 4.373 4.340 0.007 0.000 0.264 131 R C -1.690 174.540 176.300 -0.117 0.000 1.009 131 R CA -0.867 55.200 56.100 -0.055 0.000 1.133 131 R CB -0.616 29.674 30.300 -0.016 0.000 1.013 131 R HN 0.451 nan 8.270 nan 0.000 0.453 132 P HA -0.114 nan 4.420 nan 0.000 0.220 132 P C 0.592 177.761 177.300 -0.219 0.000 1.148 132 P CA 1.227 64.223 63.100 -0.173 0.000 0.803 132 P CB 0.081 31.722 31.700 -0.098 0.000 0.782 133 N N -1.848 116.803 118.700 -0.082 0.000 2.398 133 N HA -0.129 4.615 4.740 0.007 0.000 0.188 133 N C 0.271 175.912 175.510 0.218 0.000 1.122 133 N CA 0.313 53.393 53.050 0.050 0.000 0.866 133 N CB -1.091 37.460 38.487 0.107 0.000 0.970 133 N HN 0.190 nan 8.380 nan 0.000 0.462 134 H N -1.774 117.404 119.070 0.181 0.000 3.270 134 H HA -0.131 4.429 4.556 0.007 0.000 0.215 134 H C -0.467 175.085 175.328 0.374 0.000 1.133 134 H CA 1.160 57.368 56.048 0.267 0.000 1.150 134 H CB -2.281 27.656 29.762 0.291 0.000 1.166 134 H HN 0.626 nan 8.280 nan 0.000 0.315 135 T N -0.619 114.141 114.554 0.344 0.000 2.929 135 T HA 0.673 5.027 4.350 0.007 0.000 0.284 135 T C 0.778 175.579 174.700 0.168 0.000 1.014 135 T CA -0.712 61.543 62.100 0.259 0.000 1.051 135 T CB 2.525 71.490 68.868 0.162 0.000 1.028 135 T HN 0.383 nan 8.240 nan 0.000 0.485 136 I N -0.939 119.742 120.570 0.186 0.000 2.441 136 I HA 0.566 4.740 4.170 0.007 0.000 0.295 136 I C -0.477 175.758 176.117 0.197 0.000 0.994 136 I CA -1.274 60.110 61.300 0.139 0.000 1.144 136 I CB 1.691 39.748 38.000 0.096 0.000 1.314 136 I HN 0.562 nan 8.210 nan 0.000 0.445 137 K N 5.735 126.202 120.400 0.111 0.000 2.171 137 K HA 0.421 4.745 4.320 0.007 0.000 0.274 137 K C 0.260 176.965 176.600 0.174 0.000 1.110 137 K CA -0.196 56.154 56.287 0.104 0.000 0.952 137 K CB 0.842 33.348 32.500 0.010 0.000 1.309 137 K HN 0.896 nan 8.250 nan 0.000 0.414 138 G N 0.057 109.121 108.800 0.439 0.000 2.887 138 G HA2 0.303 4.267 3.960 0.007 0.000 0.277 138 G HA3 0.303 4.267 3.960 0.007 0.000 0.277 138 G C -1.064 173.853 174.900 0.028 0.000 1.346 138 G CA -0.530 44.718 45.100 0.247 0.000 1.058 138 G HN 0.296 nan 8.290 nan 0.000 0.535 139 S N -0.468 114.903 115.700 -0.547 0.000 2.718 139 S HA 0.648 5.122 4.470 0.007 0.000 0.294 139 S C -1.706 172.502 174.600 -0.654 0.000 1.157 139 S CA -0.629 57.309 58.200 -0.437 0.000 1.121 139 S CB -0.306 62.601 63.200 -0.488 0.000 1.015 139 S HN 0.300 nan 8.310 nan 0.000 0.479 140 F N 4.913 124.752 119.950 -0.185 0.000 2.553 140 F HA 0.511 5.042 4.527 0.007 0.000 0.335 140 F C -0.292 175.573 175.800 0.107 0.000 1.148 140 F CA -0.827 57.077 58.000 -0.161 0.000 0.963 140 F CB 1.156 39.781 39.000 -0.626 0.000 1.217 140 F HN 0.295 nan 8.300 nan 0.000 0.441 141 L N 2.211 123.679 121.223 0.409 0.000 2.488 141 L HA 0.380 4.724 4.340 0.007 0.000 0.249 141 L C 0.016 177.138 176.870 0.419 0.000 1.151 141 L CA -0.804 54.234 54.840 0.331 0.000 0.806 141 L CB 0.385 42.532 42.059 0.147 0.000 1.261 141 L HN 0.410 nan 8.230 nan 0.000 0.484 142 N N 0.687 119.551 118.700 0.274 0.000 2.468 142 N HA 0.431 5.176 4.740 0.007 0.000 0.265 142 N C 0.770 176.482 175.510 0.336 0.000 1.199 142 N CA 0.866 54.072 53.050 0.262 0.000 0.928 142 N CB 0.539 39.123 38.487 0.161 0.000 1.059 142 N HN 0.774 nan 8.380 nan 0.000 0.467 143 G N 0.140 109.147 108.800 0.345 0.000 2.201 143 G HA2 -0.309 3.656 3.960 0.007 0.000 0.212 143 G HA3 -0.309 3.656 3.960 0.007 0.000 0.212 143 G C 0.859 175.945 174.900 0.309 0.000 0.994 143 G CA 0.330 45.653 45.100 0.371 0.000 0.644 143 G HN 0.669 nan 8.290 nan 0.000 0.508 144 S N -0.725 115.138 115.700 0.272 0.000 2.562 144 S HA 0.272 4.746 4.470 0.007 0.000 0.221 144 S C 1.286 175.960 174.600 0.123 0.000 0.975 144 S CA 0.573 58.746 58.200 -0.045 0.000 0.918 144 S CB -0.290 62.988 63.200 0.131 0.000 0.772 144 S HN 0.813 nan 8.310 nan 0.000 0.531 145 C N 2.267 121.673 119.300 0.177 0.000 2.634 145 C HA 0.541 5.006 4.460 0.007 0.000 0.417 145 C C 1.975 176.931 174.990 -0.057 0.000 1.334 145 C CA 0.671 59.736 59.018 0.079 0.000 1.829 145 C CB -0.579 27.193 27.740 0.053 0.000 2.665 145 C HN 0.919 nan 8.230 nan 0.000 0.614 146 G N 2.624 111.327 108.800 -0.162 0.000 2.225 146 G HA2 -0.226 3.738 3.960 0.007 0.000 0.254 146 G HA3 -0.226 3.738 3.960 0.007 0.000 0.254 146 G C 0.281 175.135 174.900 -0.077 0.000 0.988 146 G CA 0.277 45.265 45.100 -0.186 0.000 0.625 146 G HN 0.788 nan 8.290 nan 0.000 0.527 147 S N 0.088 115.798 115.700 0.018 0.000 2.568 147 S HA 0.474 4.948 4.470 0.007 0.000 0.282 147 S C 0.665 175.373 174.600 0.181 0.000 1.338 147 S CA 0.281 58.549 58.200 0.113 0.000 1.045 147 S CB 1.592 64.914 63.200 0.204 0.000 0.873 147 S HN 1.559 nan 8.310 nan 0.000 0.516 148 V N 0.447 120.509 119.914 0.248 0.000 2.815 148 V HA 1.000 5.125 4.120 0.007 0.000 0.314 148 V C 0.363 176.777 176.094 0.533 0.000 1.064 148 V CA -0.872 61.636 62.300 0.347 0.000 0.952 148 V CB 1.458 33.478 31.823 0.330 0.000 1.020 148 V HN 0.828 nan 8.190 nan 0.000 0.439 149 G N 2.364 111.497 108.800 0.555 0.000 2.420 149 G HA2 0.861 4.825 3.960 0.007 0.000 0.331 149 G HA3 0.861 4.825 3.960 0.007 0.000 0.331 149 G C -1.218 173.891 174.900 0.349 0.000 1.168 149 G CA -0.616 44.779 45.100 0.493 0.000 0.936 149 G HN 1.507 nan 8.290 nan 0.000 0.479 150 F N -0.845 119.207 119.950 0.170 0.000 2.817 150 F HA 0.670 5.203 4.527 0.010 0.000 0.317 150 F C -1.283 174.513 175.800 -0.007 0.000 1.168 150 F CA -1.569 56.400 58.000 -0.053 0.000 0.911 150 F CB 1.379 40.190 39.000 -0.315 0.000 1.337 150 F HN 0.369 nan 8.300 nan 0.000 0.464 151 N N 0.596 119.305 118.700 0.014 0.000 2.277 151 N HA 0.586 5.330 4.740 0.007 0.000 0.286 151 N C -1.830 173.409 175.510 -0.451 0.000 1.140 151 N CA -0.476 52.390 53.050 -0.307 0.000 0.799 151 N CB 3.051 41.447 38.487 -0.151 0.000 1.596 151 N HN 0.671 nan 8.380 nan 0.000 0.473 152 I N 1.164 121.060 120.570 -1.124 0.000 2.354 152 I HA 0.236 4.410 4.170 0.007 0.000 0.286 152 I C -0.804 175.073 176.117 -0.399 0.000 1.007 152 I CA -0.542 60.395 61.300 -0.605 0.000 1.167 152 I CB 1.249 39.004 38.000 -0.408 0.000 1.320 152 I HN 0.200 nan 8.210 nan 0.000 0.458 153 D N 6.146 126.485 120.400 -0.102 0.000 2.441 153 D HA 0.449 5.094 4.640 0.007 0.000 0.231 153 D C -0.315 176.206 176.300 0.368 0.000 1.073 153 D CA 0.230 54.310 54.000 0.133 0.000 0.850 153 D CB 0.700 41.611 40.800 0.184 0.000 1.062 153 D HN 0.386 nan 8.370 nan 0.000 0.524 154 Y N 0.999 121.318 120.300 0.031 0.000 2.876 154 Y HA -0.377 4.177 4.550 0.007 0.000 0.467 154 Y C 1.340 177.247 175.900 0.012 0.000 1.190 154 Y CA 1.256 59.373 58.100 0.030 0.000 2.555 154 Y CB -1.010 37.461 38.460 0.017 0.000 1.216 154 Y HN 0.512 nan 8.280 nan 0.000 0.627 155 D N -0.107 120.416 120.400 0.205 0.000 2.513 155 D HA 0.236 4.881 4.640 0.007 0.000 0.222 155 D C -0.317 176.009 176.300 0.043 0.000 1.210 155 D CA 0.642 54.696 54.000 0.090 0.000 0.825 155 D CB 0.058 40.903 40.800 0.076 0.000 1.037 155 D HN 0.373 nan 8.370 nan 0.000 0.506 156 C N 1.565 120.890 119.300 0.042 0.000 2.301 156 C HA 0.563 5.028 4.460 0.007 0.000 0.323 156 C C -0.093 174.872 174.990 -0.043 0.000 1.265 156 C CA -0.385 58.635 59.018 0.003 0.000 1.503 156 C CB 0.260 27.995 27.740 -0.007 0.000 2.195 156 C HN 0.120 nan 8.230 nan 0.000 0.477 157 V N 7.001 126.877 119.914 -0.063 0.000 2.405 157 V HA 0.241 4.365 4.120 0.007 0.000 0.264 157 V C 0.643 176.638 176.094 -0.165 0.000 1.048 157 V CA 0.362 62.529 62.300 -0.220 0.000 0.966 157 V CB 0.947 32.515 31.823 -0.425 0.000 1.015 157 V HN 0.947 nan 8.190 nan 0.000 0.477 158 S N 6.065 121.678 115.700 -0.145 0.000 2.409 158 S HA 0.524 4.998 4.470 0.007 0.000 0.308 158 S C -0.294 174.300 174.600 -0.010 0.000 1.080 158 S CA -0.327 57.873 58.200 -0.001 0.000 1.081 158 S CB -0.156 63.048 63.200 0.006 0.000 1.009 158 S HN 0.458 nan 8.310 nan 0.000 0.502 159 F N 1.754 121.839 119.950 0.224 0.000 2.443 159 F HA 0.234 4.765 4.527 0.006 0.000 0.353 159 F C 1.543 177.381 175.800 0.064 0.000 1.101 159 F CA -0.642 57.447 58.000 0.147 0.000 1.226 159 F CB 0.595 39.628 39.000 0.054 0.000 1.140 159 F HN 0.719 nan 8.300 nan 0.000 0.557 160 C N 1.382 120.778 119.300 0.161 0.000 4.027 160 C HA 0.429 4.893 4.460 0.007 0.000 0.351 160 C C -0.648 174.404 174.990 0.103 0.000 1.634 160 C CA -0.718 58.338 59.018 0.064 0.000 1.897 160 C CB -1.133 26.568 27.740 -0.065 0.000 2.949 160 C HN 0.736 nan 8.230 nan 0.000 0.684 161 Y N 1.319 121.563 120.300 -0.094 0.000 2.482 161 Y HA 0.673 5.227 4.550 0.007 0.000 0.334 161 Y C -1.152 174.763 175.900 0.026 0.000 1.091 161 Y CA -0.964 57.116 58.100 -0.033 0.000 1.027 161 Y CB 1.541 39.852 38.460 -0.249 0.000 1.306 161 Y HN 0.341 nan 8.280 nan 0.000 0.446 162 M N 5.735 124.962 119.600 -0.622 0.000 2.393 162 M HA 0.388 4.872 4.480 0.007 0.000 0.299 162 M C -1.885 173.931 176.300 -0.807 0.000 1.103 162 M CA -0.758 54.237 55.300 -0.508 0.000 0.910 162 M CB 1.350 33.741 32.600 -0.349 0.000 1.659 162 M HN 0.960 nan 8.290 nan 0.000 0.445 163 H N 2.693 121.410 119.070 -0.588 0.000 2.652 163 H HA 0.349 4.910 4.556 0.007 0.000 0.349 163 H C -0.363 174.792 175.328 -0.288 0.000 1.099 163 H CA 0.919 56.699 56.048 -0.446 0.000 1.417 163 H CB 0.701 30.192 29.762 -0.452 0.000 1.457 163 H HN 0.734 nan 8.280 nan 0.000 0.568 164 H N 2.659 121.265 119.070 -0.773 0.000 2.067 164 H HA 0.200 4.760 4.556 0.008 0.000 0.220 164 H C -0.002 175.113 175.328 -0.354 0.000 0.883 164 H CA -0.018 55.831 56.048 -0.331 0.000 1.042 164 H CB 0.782 30.494 29.762 -0.083 0.000 1.305 164 H HN 0.414 nan 8.280 nan 0.000 0.430 165 M N 1.112 120.559 119.600 -0.256 0.000 2.644 165 M HA 0.281 4.765 4.480 0.007 0.000 0.304 165 M C -0.707 175.613 176.300 0.034 0.000 1.215 165 M CA -0.547 54.705 55.300 -0.080 0.000 0.871 165 M CB 2.976 35.588 32.600 0.020 0.000 1.740 165 M HN 0.131 nan 8.290 nan 0.000 0.464 166 E N 1.744 122.020 120.200 0.127 0.000 2.145 166 E HA 0.505 4.859 4.350 0.007 0.000 0.270 166 E C -1.525 175.095 176.600 0.033 0.000 0.906 166 E CA -0.685 55.836 56.400 0.202 0.000 0.761 166 E CB 1.333 31.226 29.700 0.320 0.000 1.116 166 E HN 0.398 nan 8.360 nan 0.000 0.408 167 L N 6.349 127.540 121.223 -0.053 0.000 2.436 167 L HA 0.251 4.595 4.340 0.007 0.000 0.265 167 L C -1.531 175.310 176.870 -0.048 0.000 1.168 167 L CA -2.067 52.717 54.840 -0.092 0.000 0.815 167 L CB 0.359 42.317 42.059 -0.169 0.000 1.109 167 L HN 0.649 nan 8.230 nan 0.000 0.462 168 P HA -0.144 nan 4.420 nan 0.000 0.217 168 P C 1.214 178.504 177.300 -0.017 0.000 1.148 168 P CA 1.395 64.488 63.100 -0.010 0.000 0.834 168 P CB 0.070 31.770 31.700 -0.001 0.000 0.783 169 T N -2.244 112.292 114.554 -0.029 0.000 2.977 169 T HA 0.062 4.416 4.350 0.007 0.000 0.271 169 T C 1.556 176.224 174.700 -0.054 0.000 1.105 169 T CA 1.343 63.424 62.100 -0.033 0.000 1.116 169 T CB -0.898 67.952 68.868 -0.030 0.000 0.878 169 T HN 0.343 nan 8.240 nan 0.000 0.509 170 G N 0.414 109.168 108.800 -0.078 0.000 2.141 170 G HA2 -0.182 3.782 3.960 0.007 0.000 0.231 170 G HA3 -0.182 3.782 3.960 0.007 0.000 0.231 170 G C 0.090 174.817 174.900 -0.288 0.000 0.984 170 G CA 0.037 45.074 45.100 -0.105 0.000 0.660 170 G HN 0.572 nan 8.290 nan 0.000 0.525 171 V N 0.075 119.799 119.914 -0.316 0.000 2.994 171 V HA 0.855 4.980 4.120 0.007 0.000 0.318 171 V C 0.338 176.169 176.094 -0.438 0.000 1.085 171 V CA -0.854 61.200 62.300 -0.409 0.000 0.998 171 V CB 1.800 33.540 31.823 -0.139 0.000 1.063 171 V HN 0.433 nan 8.190 nan 0.000 0.447 172 H N 1.239 120.409 119.070 0.166 0.000 2.737 172 H HA 0.907 5.468 4.556 0.008 0.000 0.358 172 H C -0.328 175.110 175.328 0.184 0.000 1.187 172 H CA -0.147 56.042 56.048 0.235 0.000 1.221 172 H CB 1.785 31.795 29.762 0.413 0.000 1.799 172 H HN 0.901 nan 8.280 nan 0.000 0.568 173 A N 0.117 123.158 122.820 0.368 0.000 2.574 173 A HA 0.748 5.073 4.320 0.007 0.000 0.297 173 A C -0.516 177.320 177.584 0.421 0.000 1.062 173 A CA 0.071 52.319 52.037 0.353 0.000 0.686 173 A CB 1.552 20.517 19.000 -0.059 0.000 1.285 173 A HN 0.960 nan 8.150 nan 0.000 0.403 174 G N -0.546 108.534 108.800 0.466 0.000 2.578 174 G HA2 0.831 4.796 3.960 0.007 0.000 0.302 174 G HA3 0.831 4.796 3.960 0.007 0.000 0.302 174 G C -0.492 174.160 174.900 -0.413 0.000 1.243 174 G CA 0.495 45.509 45.100 -0.143 0.000 0.843 174 G HN 1.795 nan 8.290 nan 0.000 0.486 175 T N -1.458 112.717 114.554 -0.631 0.000 2.887 175 T HA 0.634 4.988 4.350 0.007 0.000 0.292 175 T C -0.607 173.811 174.700 -0.468 0.000 1.087 175 T CA -0.116 61.569 62.100 -0.691 0.000 1.009 175 T CB 1.918 70.260 68.868 -0.877 0.000 1.203 175 T HN 0.810 nan 8.240 nan 0.000 0.518 176 D N 0.405 120.408 120.400 -0.662 0.000 2.380 176 D HA 0.099 4.744 4.640 0.007 0.000 0.254 176 D C 0.735 176.822 176.300 -0.355 0.000 1.288 176 D CA -0.989 52.787 54.000 -0.373 0.000 1.008 176 D CB 0.191 40.771 40.800 -0.366 0.000 1.099 176 D HN 0.310 nan 8.370 nan 0.000 0.537 177 L N -0.141 120.852 121.223 -0.384 0.000 2.777 177 L HA 0.123 4.467 4.340 0.007 0.000 0.244 177 L C 0.483 177.037 176.870 -0.528 0.000 1.235 177 L CA 0.826 55.229 54.840 -0.728 0.000 1.062 177 L CB -1.436 39.699 42.059 -1.542 0.000 1.340 177 L HN 0.514 nan 8.230 nan 0.000 0.439 178 E N -1.098 118.941 120.200 -0.269 0.000 2.759 178 E HA 0.202 4.557 4.350 0.007 0.000 0.220 178 E C 1.168 177.677 176.600 -0.151 0.000 0.974 178 E CA 0.326 56.655 56.400 -0.119 0.000 1.148 178 E CB 0.831 30.506 29.700 -0.042 0.000 1.059 178 E HN 0.405 nan 8.360 nan 0.000 0.493 179 G N 2.378 111.035 108.800 -0.238 0.000 2.155 179 G HA2 -0.328 3.636 3.960 0.007 0.000 0.257 179 G HA3 -0.328 3.636 3.960 0.007 0.000 0.257 179 G C 0.223 174.932 174.900 -0.319 0.000 0.983 179 G CA 0.553 45.492 45.100 -0.267 0.000 0.676 179 G HN 0.083 nan 8.290 nan 0.000 0.528 180 K N -0.067 120.143 120.400 -0.315 0.000 2.276 180 K HA 0.596 4.920 4.320 0.007 0.000 0.285 180 K C 0.337 176.702 176.600 -0.392 0.000 1.062 180 K CA -0.667 55.459 56.287 -0.269 0.000 0.918 180 K CB 0.057 32.424 32.500 -0.222 0.000 1.055 180 K HN 0.072 nan 8.250 nan 0.000 0.477 181 F N 3.245 123.025 119.950 -0.284 0.000 2.563 181 F HA 0.032 4.564 4.527 0.008 0.000 0.363 181 F C 0.218 175.887 175.800 -0.219 0.000 1.123 181 F CA 0.370 58.232 58.000 -0.230 0.000 1.307 181 F CB 0.370 39.303 39.000 -0.111 0.000 1.115 181 F HN 0.438 nan 8.300 nan 0.000 0.592 182 Y N 2.695 123.130 120.300 0.225 0.000 2.436 182 Y HA 0.455 5.009 4.550 0.007 0.000 0.343 182 Y C 0.776 176.791 175.900 0.192 0.000 1.008 182 Y CA 0.146 58.360 58.100 0.191 0.000 1.241 182 Y CB 0.364 39.025 38.460 0.336 0.000 1.153 182 Y HN 0.803 nan 8.280 nan 0.000 0.521 183 G N 4.274 112.981 108.800 -0.156 0.000 2.566 183 G HA2 -0.159 3.806 3.960 0.007 0.000 0.599 183 G HA3 -0.159 3.806 3.960 0.007 0.000 0.599 183 G C -2.296 172.322 174.900 -0.471 0.000 1.292 183 G CA -0.917 43.932 45.100 -0.418 0.000 0.922 183 G HN 0.388 nan 8.290 nan 0.000 0.514 184 P HA 0.237 nan 4.420 nan 0.000 0.241 184 P C 0.619 177.616 177.300 -0.505 0.000 1.191 184 P CA 0.259 63.030 63.100 -0.548 0.000 0.771 184 P CB -0.010 31.378 31.700 -0.519 0.000 0.929 185 F N 0.767 120.579 119.950 -0.231 0.000 2.496 185 F HA 0.207 4.738 4.527 0.007 0.000 0.344 185 F C 1.303 176.561 175.800 -0.902 0.000 1.155 185 F CA -0.831 56.887 58.000 -0.470 0.000 1.302 185 F CB -0.281 38.467 39.000 -0.419 0.000 1.159 185 F HN -0.246 nan 8.300 nan 0.000 0.595 186 V N -1.613 117.951 119.914 -0.584 0.000 3.074 186 V HA 0.547 4.672 4.120 0.007 0.000 0.314 186 V C -0.912 174.939 176.094 -0.405 0.000 1.117 186 V CA -1.212 60.754 62.300 -0.557 0.000 1.014 186 V CB 2.046 33.755 31.823 -0.190 0.000 1.057 186 V HN 0.674 nan 8.190 nan 0.000 0.438 187 D N 1.269 121.620 120.400 -0.081 0.000 2.713 187 D HA 0.329 4.974 4.640 0.007 0.000 0.229 187 D C 0.058 176.459 176.300 0.168 0.000 1.136 187 D CA -0.046 54.044 54.000 0.150 0.000 1.010 187 D CB -0.395 40.621 40.800 0.360 0.000 1.084 187 D HN 0.645 nan 8.370 nan 0.000 0.495 188 R N 0.395 120.929 120.500 0.058 0.000 2.673 188 R HA 0.257 4.602 4.340 0.007 0.000 0.281 188 R C -0.320 175.982 176.300 0.005 0.000 0.991 188 R CA -0.822 55.306 56.100 0.048 0.000 0.896 188 R CB 1.807 32.131 30.300 0.040 0.000 1.201 188 R HN 0.034 nan 8.270 nan 0.000 0.457 189 Q N 2.644 122.442 119.800 -0.003 0.000 2.641 189 Q HA 0.070 4.415 4.340 0.007 0.000 0.225 189 Q C 0.177 176.175 176.000 -0.004 0.000 1.309 189 Q CA 0.290 56.087 55.803 -0.011 0.000 0.935 189 Q CB 0.589 29.319 28.738 -0.014 0.000 1.557 189 Q HN 0.799 nan 8.270 nan 0.000 0.563 190 T N -3.177 111.376 114.554 -0.002 0.000 2.598 190 T HA 0.625 4.979 4.350 0.007 0.000 0.254 190 T C 0.783 175.487 174.700 0.007 0.000 0.889 190 T CA 0.027 62.128 62.100 0.003 0.000 1.091 190 T CB 0.825 69.695 68.868 0.003 0.000 1.437 190 T HN 0.157 nan 8.240 nan 0.000 0.542 191 A N 0.083 122.910 122.820 0.011 0.000 2.218 191 A HA 0.225 4.549 4.320 0.007 0.000 0.209 191 A C 1.213 178.815 177.584 0.030 0.000 1.168 191 A CA 0.021 52.068 52.037 0.016 0.000 0.804 191 A CB -1.134 17.874 19.000 0.014 0.000 0.834 191 A HN 0.841 nan 8.150 nan 0.000 0.482 192 Q N -0.236 119.589 119.800 0.041 0.000 2.348 192 Q HA 0.310 4.654 4.340 0.007 0.000 0.331 192 Q C -0.048 176.016 176.000 0.106 0.000 1.099 192 Q CA 0.590 56.446 55.803 0.088 0.000 1.021 192 Q CB 0.073 28.893 28.738 0.136 0.000 1.166 192 Q HN 0.413 nan 8.270 nan 0.000 0.393 193 A N 1.625 124.533 122.820 0.147 0.000 2.469 193 A HA 0.771 5.096 4.320 0.007 0.000 0.299 193 A C -0.907 176.824 177.584 0.244 0.000 1.098 193 A CA -0.456 51.663 52.037 0.137 0.000 0.737 193 A CB 1.726 20.773 19.000 0.079 0.000 1.312 193 A HN 0.969 nan 8.150 nan 0.000 0.414 194 A N 0.576 123.519 122.820 0.205 0.000 2.388 194 A HA 0.590 4.914 4.320 0.007 0.000 0.257 194 A C 0.939 178.628 177.584 0.174 0.000 1.095 194 A CA 0.333 52.535 52.037 0.276 0.000 0.791 194 A CB -0.184 18.922 19.000 0.178 0.000 1.029 194 A HN 1.905 nan 8.150 nan 0.000 0.489 195 G N 0.440 109.343 108.800 0.171 0.000 2.631 195 G HA2 0.419 4.383 3.960 0.007 0.000 0.271 195 G HA3 0.419 4.383 3.960 0.007 0.000 0.271 195 G C 0.531 175.476 174.900 0.075 0.000 1.302 195 G CA 0.372 45.530 45.100 0.096 0.000 1.002 195 G HN 1.315 nan 8.290 nan 0.000 0.519 196 T N -1.848 112.734 114.554 0.047 0.000 2.884 196 T HA 0.294 4.648 4.350 0.007 0.000 0.298 196 T C -0.432 174.280 174.700 0.020 0.000 0.998 196 T CA -0.498 61.620 62.100 0.030 0.000 1.124 196 T CB 1.541 70.421 68.868 0.019 0.000 0.931 196 T HN 0.296 nan 8.240 nan 0.000 0.531 197 D N 3.403 123.807 120.400 0.008 0.000 2.456 197 D HA 0.246 4.891 4.640 0.007 0.000 0.219 197 D C 0.511 176.784 176.300 -0.044 0.000 1.126 197 D CA -0.293 53.699 54.000 -0.013 0.000 0.890 197 D CB 0.415 41.207 40.800 -0.013 0.000 1.025 197 D HN 0.782 nan 8.370 nan 0.000 0.511 198 T N 0.523 115.044 114.554 -0.054 0.000 2.899 198 T HA 0.313 4.668 4.350 0.007 0.000 0.295 198 T C 0.563 175.157 174.700 -0.176 0.000 1.033 198 T CA -0.676 61.371 62.100 -0.089 0.000 1.084 198 T CB 0.962 69.800 68.868 -0.050 0.000 0.979 198 T HN 0.154 nan 8.240 nan 0.000 0.532 199 T N 3.130 117.486 114.554 -0.331 0.000 2.870 199 T HA 0.260 4.614 4.350 0.007 0.000 0.300 199 T C 0.692 175.144 174.700 -0.414 0.000 0.989 199 T CA -0.393 61.393 62.100 -0.524 0.000 1.139 199 T CB -0.149 68.017 68.868 -1.170 0.000 0.920 199 T HN 0.557 nan 8.240 nan 0.000 0.537 200 I N 4.220 124.628 120.570 -0.269 0.000 2.455 200 I HA 0.006 4.181 4.170 0.007 0.000 0.303 200 I C 1.817 177.871 176.117 -0.105 0.000 1.180 200 I CA -0.283 60.922 61.300 -0.159 0.000 1.469 200 I CB -0.626 37.301 38.000 -0.122 0.000 1.480 200 I HN 0.729 nan 8.210 nan 0.000 0.669 201 T N 4.382 118.926 114.554 -0.017 0.000 2.624 201 T HA -0.269 4.085 4.350 0.007 0.000 0.268 201 T C 1.833 176.613 174.700 0.132 0.000 1.041 201 T CA 1.672 63.901 62.100 0.214 0.000 1.159 201 T CB -0.193 68.892 68.868 0.361 0.000 0.863 201 T HN 0.583 nan 8.240 nan 0.000 0.434 202 L N 1.585 122.803 121.223 -0.007 0.000 2.127 202 L HA -0.083 4.262 4.340 0.007 0.000 0.211 202 L C 1.850 178.734 176.870 0.023 0.000 1.089 202 L CA 1.741 56.559 54.840 -0.036 0.000 0.757 202 L CB -0.694 41.225 42.059 -0.233 0.000 0.899 202 L HN 0.081 nan 8.230 nan 0.000 0.434 203 N N -1.012 117.691 118.700 0.005 0.000 2.300 203 N HA -0.075 4.669 4.740 0.007 0.000 0.179 203 N C 1.803 177.358 175.510 0.074 0.000 1.016 203 N CA 1.348 54.416 53.050 0.030 0.000 0.876 203 N CB -0.275 38.202 38.487 -0.017 0.000 0.979 203 N HN 0.253 nan 8.380 nan 0.000 0.432 204 V N 0.978 120.940 119.914 0.079 0.000 2.515 204 V HA -0.094 4.031 4.120 0.007 0.000 0.250 204 V C 2.098 178.291 176.094 0.165 0.000 1.058 204 V CA 1.033 63.413 62.300 0.133 0.000 1.064 204 V CB -0.321 31.622 31.823 0.200 0.000 0.675 204 V HN 0.244 nan 8.190 nan 0.000 0.461 205 L N -0.220 121.079 121.223 0.127 0.000 2.095 205 L HA -0.028 4.317 4.340 0.007 0.000 0.204 205 L C 2.737 179.699 176.870 0.154 0.000 1.080 205 L CA 1.283 56.169 54.840 0.077 0.000 0.759 205 L CB -0.784 41.330 42.059 0.092 0.000 0.914 205 L HN 0.320 nan 8.230 nan 0.000 0.439 206 A N -0.393 122.542 122.820 0.191 0.000 1.908 206 A HA -0.291 4.033 4.320 0.007 0.000 0.218 206 A C 2.026 179.681 177.584 0.120 0.000 1.181 206 A CA 1.873 54.022 52.037 0.186 0.000 0.627 206 A CB -1.066 18.004 19.000 0.118 0.000 0.818 206 A HN 0.642 nan 8.150 nan 0.000 0.445 207 W N 0.507 121.743 121.300 -0.107 0.000 2.418 207 W HA -0.049 4.615 4.660 0.007 0.000 0.292 207 W C 1.757 178.149 176.519 -0.211 0.000 1.213 207 W CA 1.520 58.736 57.345 -0.216 0.000 1.283 207 W CB -0.262 29.109 29.460 -0.149 0.000 1.119 207 W HN 0.247 nan 8.180 nan 0.000 0.542 208 L N -0.576 120.551 121.223 -0.160 0.000 2.042 208 L HA -0.287 4.057 4.340 0.007 0.000 0.210 208 L C 2.315 179.020 176.870 -0.275 0.000 1.076 208 L CA 1.438 56.022 54.840 -0.425 0.000 0.749 208 L CB -1.241 40.543 42.059 -0.458 0.000 0.893 208 L HN -0.012 nan 8.230 nan 0.000 0.432 209 Y N 0.004 120.221 120.300 -0.139 0.000 2.224 209 Y HA -0.231 4.323 4.550 0.007 0.000 0.289 209 Y C 2.627 178.413 175.900 -0.189 0.000 1.146 209 Y CA 1.118 59.149 58.100 -0.116 0.000 1.182 209 Y CB -0.688 37.718 38.460 -0.090 0.000 0.983 209 Y HN 0.133 nan 8.280 nan 0.000 0.524 210 A N -0.168 122.550 122.820 -0.170 0.000 1.902 210 A HA -0.130 4.194 4.320 0.007 0.000 0.217 210 A C 2.466 179.853 177.584 -0.327 0.000 1.181 210 A CA 1.816 53.644 52.037 -0.348 0.000 0.623 210 A CB -1.212 17.348 19.000 -0.734 0.000 0.818 210 A HN 0.393 nan 8.150 nan 0.000 0.443 211 A N -0.593 121.972 122.820 -0.426 0.000 1.877 211 A HA 0.003 4.328 4.320 0.007 0.000 0.216 211 A C 2.240 179.754 177.584 -0.117 0.000 1.186 211 A CA 1.746 53.594 52.037 -0.316 0.000 0.620 211 A CB -1.009 17.747 19.000 -0.407 0.000 0.822 211 A HN 0.376 nan 8.150 nan 0.000 0.443 212 V N 0.412 120.293 119.914 -0.055 0.000 2.287 212 V HA -0.301 3.824 4.120 0.007 0.000 0.248 212 V C 2.404 178.455 176.094 -0.072 0.000 1.053 212 V CA 2.211 64.457 62.300 -0.090 0.000 1.027 212 V CB -0.704 31.079 31.823 -0.067 0.000 0.646 212 V HN 0.596 nan 8.190 nan 0.000 0.447 213 I N 0.303 120.843 120.570 -0.051 0.000 2.530 213 I HA -0.212 3.963 4.170 0.007 0.000 0.257 213 I C 1.477 177.567 176.117 -0.046 0.000 1.179 213 I CA 1.380 62.654 61.300 -0.043 0.000 1.440 213 I CB -0.377 37.599 38.000 -0.041 0.000 1.087 213 I HN 0.386 nan 8.210 nan 0.000 0.440 214 N N 0.740 119.405 118.700 -0.060 0.000 2.320 214 N HA 0.119 4.864 4.740 0.007 0.000 0.237 214 N C 1.221 176.712 175.510 -0.032 0.000 1.129 214 N CA 0.738 53.766 53.050 -0.037 0.000 0.854 214 N CB 1.062 39.532 38.487 -0.028 0.000 1.083 214 N HN 0.457 nan 8.380 nan 0.000 0.504 215 G N 1.141 109.912 108.800 -0.047 0.000 2.245 215 G HA2 -0.270 3.694 3.960 0.007 0.000 0.264 215 G HA3 -0.270 3.694 3.960 0.007 0.000 0.264 215 G C 0.134 175.005 174.900 -0.047 0.000 0.985 215 G CA 0.119 45.192 45.100 -0.045 0.000 0.625 215 G HN 0.377 nan 8.290 nan 0.000 0.536 216 D N 0.939 121.317 120.400 -0.037 0.000 2.416 216 D HA 0.460 5.104 4.640 0.007 0.000 0.240 216 D C 1.520 177.701 176.300 -0.198 0.000 1.250 216 D CA -0.123 53.882 54.000 0.008 0.000 0.967 216 D CB -0.047 40.798 40.800 0.074 0.000 1.059 216 D HN 0.735 nan 8.370 nan 0.000 0.512 217 R N 2.804 123.086 120.500 -0.364 0.000 2.616 217 R HA 0.161 4.505 4.340 0.007 0.000 0.427 217 R C 1.301 177.115 176.300 -0.811 0.000 1.030 217 R CA -0.655 54.924 56.100 -0.867 0.000 1.133 217 R CB -0.632 29.359 30.300 -0.516 0.000 1.444 217 R HN 0.312 nan 8.270 nan 0.000 0.578 218 W N 0.941 121.975 121.300 -0.443 0.000 2.611 218 W HA -0.033 4.632 4.660 0.007 0.000 0.251 218 W C 0.015 176.435 176.519 -0.165 0.000 1.265 218 W CA 0.060 57.275 57.345 -0.217 0.000 1.295 218 W CB -0.455 28.971 29.460 -0.057 0.000 1.129 218 W HN 0.182 nan 8.180 nan 0.000 0.630 219 F N 0.375 119.904 119.950 -0.701 0.000 2.754 219 F HA 0.402 4.933 4.527 0.007 0.000 0.297 219 F C 1.044 176.668 175.800 -0.294 0.000 1.122 219 F CA -1.061 56.499 58.000 -0.732 0.000 1.400 219 F CB -1.377 36.900 39.000 -1.205 0.000 1.117 219 F HN -0.351 nan 8.300 nan 0.000 0.587 220 L N 2.497 123.478 121.223 -0.403 0.000 2.476 220 L HA 0.171 4.515 4.340 0.007 0.000 0.264 220 L C -0.285 176.569 176.870 -0.027 0.000 1.224 220 L CA -0.315 54.419 54.840 -0.177 0.000 0.821 220 L CB 0.256 42.148 42.059 -0.278 0.000 1.101 220 L HN 0.388 nan 8.230 nan 0.000 0.488 221 N N -0.630 118.090 118.700 0.033 0.000 2.825 221 N HA 0.238 4.982 4.740 0.007 0.000 0.253 221 N C -0.166 175.380 175.510 0.059 0.000 1.426 221 N CA -1.144 51.976 53.050 0.117 0.000 0.851 221 N CB 0.851 39.528 38.487 0.316 0.000 1.470 221 N HN 0.496 nan 8.380 nan 0.000 0.517 222 R N -0.722 119.746 120.500 -0.053 0.000 2.189 222 R HA 0.177 4.521 4.340 0.007 0.000 0.218 222 R C -0.259 175.914 176.300 -0.212 0.000 1.074 222 R CA 0.262 56.241 56.100 -0.201 0.000 0.991 222 R CB -0.569 29.521 30.300 -0.349 0.000 0.883 222 R HN 0.362 nan 8.270 nan 0.000 0.457 223 F N 1.308 121.256 119.950 -0.003 0.000 2.485 223 F HA 0.181 4.712 4.527 0.007 0.000 0.327 223 F C 1.143 176.943 175.800 -0.000 0.000 1.203 223 F CA 0.340 58.342 58.000 0.003 0.000 1.295 223 F CB 0.599 39.606 39.000 0.012 0.000 1.191 223 F HN -0.112 nan 8.300 nan 0.000 0.588 224 T N -1.004 113.675 114.554 0.208 0.000 2.812 224 T HA 0.593 4.948 4.350 0.007 0.000 0.294 224 T C -1.093 173.679 174.700 0.120 0.000 1.159 224 T CA -0.455 61.715 62.100 0.118 0.000 1.008 224 T CB 1.796 70.702 68.868 0.062 0.000 1.289 224 T HN 0.801 nan 8.240 nan 0.000 0.514 225 T N 0.625 115.227 114.554 0.080 0.000 2.923 225 T HA 0.595 4.949 4.350 0.007 0.000 0.311 225 T C -0.341 174.402 174.700 0.071 0.000 1.183 225 T CA -0.093 62.060 62.100 0.089 0.000 1.020 225 T CB 1.316 70.258 68.868 0.123 0.000 1.165 225 T HN 1.053 nan 8.240 nan 0.000 0.482 226 T N 2.685 117.286 114.554 0.079 0.000 2.898 226 T HA 0.279 4.633 4.350 0.007 0.000 0.301 226 T C 1.554 176.314 174.700 0.099 0.000 1.049 226 T CA -0.623 61.519 62.100 0.070 0.000 1.095 226 T CB 0.704 69.610 68.868 0.063 0.000 0.976 226 T HN 0.476 nan 8.240 nan 0.000 0.539 227 L N 2.197 123.469 121.223 0.081 0.000 2.043 227 L HA -0.125 4.220 4.340 0.007 0.000 0.212 227 L C 2.448 179.424 176.870 0.177 0.000 1.075 227 L CA 1.806 56.714 54.840 0.114 0.000 0.752 227 L CB -1.279 40.826 42.059 0.077 0.000 0.891 227 L HN 0.772 nan 8.230 nan 0.000 0.432 228 N N -0.115 118.657 118.700 0.120 0.000 2.013 228 N HA -0.201 4.544 4.740 0.007 0.000 0.195 228 N C 1.450 177.025 175.510 0.109 0.000 1.051 228 N CA 1.860 54.972 53.050 0.102 0.000 0.851 228 N CB -0.365 38.162 38.487 0.066 0.000 1.044 228 N HN 0.427 nan 8.380 nan 0.000 0.422 229 D N 0.201 120.662 120.400 0.103 0.000 2.203 229 D HA -0.193 4.451 4.640 0.007 0.000 0.199 229 D C 1.740 178.104 176.300 0.106 0.000 0.997 229 D CA 0.689 54.741 54.000 0.086 0.000 0.863 229 D CB -0.417 40.433 40.800 0.083 0.000 0.928 229 D HN 0.295 nan 8.370 nan 0.000 0.458 230 F N 2.173 122.135 119.950 0.021 0.000 2.098 230 F HA -0.113 4.418 4.527 0.007 0.000 0.294 230 F C 1.978 177.794 175.800 0.027 0.000 1.107 230 F CA 1.082 59.091 58.000 0.016 0.000 1.234 230 F CB -0.299 38.712 39.000 0.020 0.000 1.002 230 F HN -0.213 nan 8.300 nan 0.000 0.472 231 N N 1.172 119.873 118.700 0.002 0.000 2.149 231 N HA -0.188 4.557 4.740 0.007 0.000 0.188 231 N C 2.028 177.462 175.510 -0.125 0.000 1.019 231 N CA 1.761 54.755 53.050 -0.093 0.000 0.857 231 N CB -0.658 37.887 38.487 0.096 0.000 0.997 231 N HN 0.385 nan 8.380 nan 0.000 0.426 232 L N 0.292 121.476 121.223 -0.064 0.000 2.127 232 L HA -0.149 4.196 4.340 0.007 0.000 0.211 232 L C 2.150 178.966 176.870 -0.090 0.000 1.089 232 L CA 0.795 55.602 54.840 -0.055 0.000 0.757 232 L CB -0.443 41.604 42.059 -0.021 0.000 0.899 232 L HN -0.006 nan 8.230 nan 0.000 0.434 233 V N -0.280 119.549 119.914 -0.141 0.000 2.273 233 V HA -0.143 3.981 4.120 0.007 0.000 0.242 233 V C 2.783 178.816 176.094 -0.102 0.000 1.035 233 V CA 1.433 63.674 62.300 -0.099 0.000 1.013 233 V CB -0.960 30.795 31.823 -0.114 0.000 0.652 233 V HN 0.415 nan 8.190 nan 0.000 0.452 234 A N 0.115 122.700 122.820 -0.391 0.000 1.909 234 A HA -0.389 3.936 4.320 0.007 0.000 0.221 234 A C 2.255 179.827 177.584 -0.019 0.000 1.223 234 A CA 3.038 54.880 52.037 -0.325 0.000 0.658 234 A CB -0.746 17.949 19.000 -0.508 0.000 0.831 234 A HN 0.523 nan 8.150 nan 0.000 0.462 235 M N -0.945 118.625 119.600 -0.049 0.000 2.159 235 M HA -0.168 4.317 4.480 0.007 0.000 0.263 235 M C 2.016 178.290 176.300 -0.044 0.000 1.063 235 M CA 1.578 56.873 55.300 -0.009 0.000 1.110 235 M CB -0.305 32.283 32.600 -0.020 0.000 1.374 235 M HN 0.302 nan 8.290 nan 0.000 0.411 236 K N -0.275 120.049 120.400 -0.128 0.000 2.152 236 K HA -0.162 4.162 4.320 0.007 0.000 0.206 236 K C 0.763 177.124 176.600 -0.399 0.000 1.048 236 K CA 1.456 57.557 56.287 -0.309 0.000 0.933 236 K CB -0.234 31.970 32.500 -0.495 0.000 0.721 236 K HN 0.439 nan 8.250 nan 0.000 0.447 237 Y N 0.340 120.637 120.300 -0.005 0.000 2.658 237 Y HA 0.117 4.671 4.550 0.007 0.000 0.276 237 Y C 0.226 176.242 175.900 0.192 0.000 1.167 237 Y CA -0.774 57.364 58.100 0.064 0.000 1.230 237 Y CB -0.148 38.308 38.460 -0.007 0.000 1.144 237 Y HN 0.123 nan 8.280 nan 0.000 0.529 238 N N 0.018 118.834 118.700 0.194 0.000 2.758 238 N HA -0.274 4.470 4.740 0.007 0.000 0.248 238 N C -1.495 174.107 175.510 0.154 0.000 1.076 238 N CA 0.427 53.557 53.050 0.133 0.000 0.696 238 N CB -1.602 36.934 38.487 0.082 0.000 0.979 238 N HN 0.337 nan 8.380 nan 0.000 0.550 239 Y N 0.402 120.718 120.300 0.027 0.000 2.420 239 Y HA 0.411 4.966 4.550 0.008 0.000 0.334 239 Y C 0.958 176.873 175.900 0.026 0.000 1.094 239 Y CA -0.819 57.295 58.100 0.023 0.000 1.126 239 Y CB 1.138 39.605 38.460 0.012 0.000 1.217 239 Y HN 0.075 nan 8.280 nan 0.000 0.462 240 E N 4.546 124.814 120.200 0.114 0.000 2.414 240 E HA 0.095 4.449 4.350 0.007 0.000 0.263 240 E C -2.264 174.454 176.600 0.196 0.000 1.000 240 E CA -1.595 54.875 56.400 0.115 0.000 0.914 240 E CB 0.520 30.259 29.700 0.065 0.000 0.948 240 E HN 0.309 nan 8.360 nan 0.000 0.444 241 P HA -0.054 nan 4.420 nan 0.000 0.270 241 P C -1.007 176.479 177.300 0.309 0.000 1.227 241 P CA -0.029 63.190 63.100 0.199 0.000 0.788 241 P CB 0.449 32.231 31.700 0.136 0.000 0.926 242 L N 1.709 123.132 121.223 0.334 0.000 2.333 242 L HA 0.473 4.818 4.340 0.007 0.000 0.280 242 L C 0.062 177.033 176.870 0.167 0.000 1.004 242 L CA -0.040 55.028 54.840 0.379 0.000 0.820 242 L CB 1.121 43.428 42.059 0.415 0.000 1.247 242 L HN 0.404 nan 8.230 nan 0.000 0.416 243 T N 0.286 114.819 114.554 -0.034 0.000 2.943 243 T HA 0.276 4.630 4.350 0.007 0.000 0.284 243 T C 0.693 175.338 174.700 -0.091 0.000 1.015 243 T CA -0.518 61.485 62.100 -0.161 0.000 1.042 243 T CB 1.359 69.981 68.868 -0.410 0.000 1.055 243 T HN 0.611 nan 8.240 nan 0.000 0.500 244 Q N -0.106 119.664 119.800 -0.050 0.000 2.443 244 Q HA -0.107 4.237 4.340 0.007 0.000 0.213 244 Q C 1.380 177.368 176.000 -0.020 0.000 0.982 244 Q CA 1.497 57.289 55.803 -0.018 0.000 0.894 244 Q CB -0.213 28.520 28.738 -0.010 0.000 0.947 244 Q HN 0.826 nan 8.270 nan 0.000 0.480 245 D N -1.445 118.912 120.400 -0.071 0.000 2.144 245 D HA -0.122 4.523 4.640 0.007 0.000 0.207 245 D C 1.353 177.682 176.300 0.049 0.000 0.970 245 D CA 0.937 54.912 54.000 -0.041 0.000 0.853 245 D CB 0.055 40.800 40.800 -0.092 0.000 1.007 245 D HN 0.325 nan 8.370 nan 0.000 0.469 246 H N 0.160 119.257 119.070 0.045 0.000 2.319 246 H HA -0.096 4.464 4.556 0.007 0.000 0.297 246 H C 2.393 177.744 175.328 0.038 0.000 1.097 246 H CA 1.190 57.267 56.048 0.050 0.000 1.285 246 H CB -0.842 28.959 29.762 0.066 0.000 1.368 246 H HN 0.055 nan 8.280 nan 0.000 0.495 247 V N 1.503 121.507 119.914 0.149 0.000 2.324 247 V HA -0.258 3.867 4.120 0.007 0.000 0.250 247 V C 2.045 178.169 176.094 0.050 0.000 1.060 247 V CA 2.171 64.516 62.300 0.076 0.000 1.042 247 V CB -0.393 31.453 31.823 0.038 0.000 0.650 247 V HN 0.374 nan 8.190 nan 0.000 0.450 248 D N -0.103 120.324 120.400 0.045 0.000 2.117 248 D HA -0.132 4.512 4.640 0.007 0.000 0.197 248 D C 2.127 178.445 176.300 0.031 0.000 0.987 248 D CA 1.104 55.121 54.000 0.029 0.000 0.829 248 D CB -0.254 40.563 40.800 0.027 0.000 0.961 248 D HN 0.275 nan 8.370 nan 0.000 0.460 249 I N 0.806 121.411 120.570 0.058 0.000 2.194 249 I HA -0.220 3.955 4.170 0.007 0.000 0.246 249 I C 2.234 178.361 176.117 0.017 0.000 1.093 249 I CA 0.860 62.195 61.300 0.057 0.000 1.355 249 I CB -0.979 37.078 38.000 0.095 0.000 1.046 249 I HN 0.088 nan 8.210 nan 0.000 0.413 250 L N 0.515 121.744 121.223 0.009 0.000 2.622 250 L HA -0.026 4.318 4.340 0.007 0.000 0.233 250 L C 2.374 179.151 176.870 -0.155 0.000 1.156 250 L CA 0.266 55.066 54.840 -0.067 0.000 0.866 250 L CB -0.875 41.196 42.059 0.019 0.000 0.980 250 L HN 0.256 nan 8.230 nan 0.000 0.448 251 G N 1.594 110.344 108.800 -0.084 0.000 2.587 251 G HA2 -0.226 3.738 3.960 0.007 0.000 0.217 251 G HA3 -0.226 3.738 3.960 0.007 0.000 0.217 251 G C -0.633 174.189 174.900 -0.130 0.000 1.240 251 G CA 0.693 45.741 45.100 -0.085 0.000 0.794 251 G HN 0.294 nan 8.290 nan 0.000 0.580 252 P HA -0.071 nan 4.420 nan 0.000 0.216 252 P C 2.005 179.197 177.300 -0.180 0.000 1.150 252 P CA 0.850 63.884 63.100 -0.110 0.000 0.843 252 P CB -0.135 31.520 31.700 -0.076 0.000 0.787 253 L N -1.861 119.184 121.223 -0.296 0.000 2.156 253 L HA -0.115 4.229 4.340 0.007 0.000 0.208 253 L C 2.776 179.274 176.870 -0.621 0.000 1.095 253 L CA 1.653 56.202 54.840 -0.484 0.000 0.770 253 L CB -1.386 40.250 42.059 -0.706 0.000 0.914 253 L HN -0.006 nan 8.230 nan 0.000 0.439 254 S N 0.426 115.799 115.700 -0.546 0.000 2.368 254 S HA -0.068 4.406 4.470 0.007 0.000 0.224 254 S C 2.214 176.751 174.600 -0.105 0.000 1.029 254 S CA 1.356 59.404 58.200 -0.253 0.000 0.988 254 S CB -0.371 62.764 63.200 -0.107 0.000 0.838 254 S HN 0.333 nan 8.310 nan 0.000 0.462 255 A N 0.407 123.159 122.820 -0.114 0.000 1.969 255 A HA -0.084 4.241 4.320 0.007 0.000 0.218 255 A C 2.075 179.624 177.584 -0.058 0.000 1.169 255 A CA 1.727 53.725 52.037 -0.066 0.000 0.635 255 A CB -0.472 18.492 19.000 -0.060 0.000 0.810 255 A HN 0.670 nan 8.150 nan 0.000 0.445 256 Q N -0.326 119.424 119.800 -0.083 0.000 2.311 256 Q HA -0.101 4.243 4.340 0.007 0.000 0.203 256 Q C 1.586 177.566 176.000 -0.033 0.000 0.954 256 Q CA 1.699 57.466 55.803 -0.061 0.000 0.885 256 Q CB -0.024 28.668 28.738 -0.078 0.000 0.963 256 Q HN 0.725 nan 8.270 nan 0.000 0.471 257 T N -5.501 109.045 114.554 -0.013 0.000 3.003 257 T HA 0.295 4.650 4.350 0.007 0.000 0.261 257 T C 1.134 175.852 174.700 0.030 0.000 1.003 257 T CA 0.437 62.556 62.100 0.031 0.000 0.917 257 T CB 0.704 69.647 68.868 0.125 0.000 1.084 257 T HN 0.356 nan 8.240 nan 0.000 0.522 258 G N 1.888 110.698 108.800 0.017 0.000 2.203 258 G HA2 -0.227 3.738 3.960 0.007 0.000 0.263 258 G HA3 -0.227 3.738 3.960 0.007 0.000 0.263 258 G C -0.021 174.900 174.900 0.035 0.000 1.012 258 G CA 0.495 45.603 45.100 0.014 0.000 0.749 258 G HN 0.701 nan 8.290 nan 0.000 0.512 259 I N 0.877 121.502 120.570 0.092 0.000 2.339 259 I HA 0.567 4.741 4.170 0.007 0.000 0.290 259 I C 0.827 177.043 176.117 0.166 0.000 0.994 259 I CA -0.735 60.636 61.300 0.118 0.000 1.191 259 I CB 1.742 39.819 38.000 0.128 0.000 1.343 259 I HN 0.232 nan 8.210 nan 0.000 0.458 260 A N 5.417 128.292 122.820 0.090 0.000 2.440 260 A HA 0.249 4.573 4.320 0.007 0.000 0.251 260 A C 1.331 178.981 177.584 0.110 0.000 1.089 260 A CA -0.266 51.818 52.037 0.079 0.000 0.779 260 A CB 0.687 19.708 19.000 0.034 0.000 1.022 260 A HN 0.833 nan 8.150 nan 0.000 0.492 261 V N 2.363 122.352 119.914 0.125 0.000 2.380 261 V HA -0.235 3.890 4.120 0.007 0.000 0.251 261 V C 1.727 177.814 176.094 -0.012 0.000 1.063 261 V CA 2.181 64.556 62.300 0.126 0.000 1.055 261 V CB -1.044 30.833 31.823 0.089 0.000 0.657 261 V HN 0.759 nan 8.190 nan 0.000 0.455 262 L N -0.183 121.027 121.223 -0.022 0.000 2.217 262 L HA -0.042 4.303 4.340 0.007 0.000 0.211 262 L C 2.512 179.356 176.870 -0.043 0.000 1.107 262 L CA 1.556 56.360 54.840 -0.061 0.000 0.783 262 L CB -0.673 41.372 42.059 -0.024 0.000 0.919 262 L HN 0.360 nan 8.230 nan 0.000 0.442 263 D N -0.228 120.164 120.400 -0.013 0.000 2.123 263 D HA -0.196 4.448 4.640 0.007 0.000 0.200 263 D C 2.047 178.328 176.300 -0.032 0.000 0.976 263 D CA 1.110 55.109 54.000 -0.001 0.000 0.831 263 D CB 0.055 40.858 40.800 0.005 0.000 0.974 263 D HN 0.140 nan 8.370 nan 0.000 0.469 264 M N 0.453 120.006 119.600 -0.079 0.000 2.159 264 M HA -0.126 4.359 4.480 0.007 0.000 0.263 264 M C 2.081 178.288 176.300 -0.154 0.000 1.063 264 M CA 1.199 56.401 55.300 -0.163 0.000 1.110 264 M CB -0.447 31.952 32.600 -0.335 0.000 1.374 264 M HN 0.023 nan 8.290 nan 0.000 0.411 265 C N -0.184 118.991 119.300 -0.208 0.000 2.413 265 C HA -0.108 4.356 4.460 0.007 0.000 0.276 265 C C 2.864 177.832 174.990 -0.038 0.000 1.236 265 C CA 0.949 59.761 59.018 -0.344 0.000 1.735 265 C CB -1.864 25.423 27.740 -0.755 0.000 2.031 265 C HN 0.716 nan 8.230 nan 0.000 0.474 266 A N 0.724 123.542 122.820 -0.002 0.000 1.917 266 A HA -0.046 4.279 4.320 0.007 0.000 0.219 266 A C 2.378 179.987 177.584 0.042 0.000 1.182 266 A CA 2.399 54.474 52.037 0.063 0.000 0.633 266 A CB -0.995 18.064 19.000 0.098 0.000 0.819 266 A HN 0.614 nan 8.150 nan 0.000 0.448 267 A N -0.487 122.346 122.820 0.022 0.000 1.865 267 A HA -0.091 4.233 4.320 0.007 0.000 0.217 267 A C 2.142 179.710 177.584 -0.027 0.000 1.191 267 A CA 1.891 53.942 52.037 0.024 0.000 0.623 267 A CB -0.728 18.306 19.000 0.057 0.000 0.826 267 A HN 0.789 nan 8.150 nan 0.000 0.444 268 L N 0.092 121.289 121.223 -0.043 0.000 2.042 268 L HA -0.157 4.187 4.340 0.007 0.000 0.210 268 L C 2.254 179.083 176.870 -0.068 0.000 1.076 268 L CA 2.665 57.471 54.840 -0.057 0.000 0.749 268 L CB -0.751 41.327 42.059 0.031 0.000 0.893 268 L HN 0.499 nan 8.230 nan 0.000 0.432 269 K N -0.596 119.820 120.400 0.026 0.000 2.063 269 K HA -0.233 4.091 4.320 0.007 0.000 0.208 269 K C 2.087 178.616 176.600 -0.118 0.000 1.048 269 K CA 1.851 58.110 56.287 -0.046 0.000 0.928 269 K CB -0.153 32.378 32.500 0.051 0.000 0.713 269 K HN 0.490 nan 8.250 nan 0.000 0.442 270 E N 0.431 120.583 120.200 -0.080 0.000 2.077 270 E HA -0.181 4.174 4.350 0.007 0.000 0.193 270 E C 2.121 178.676 176.600 -0.076 0.000 0.989 270 E CA 1.143 57.498 56.400 -0.076 0.000 0.800 270 E CB -0.032 29.646 29.700 -0.036 0.000 0.746 270 E HN 0.302 nan 8.360 nan 0.000 0.452 271 L N 0.603 121.776 121.223 -0.083 0.000 2.083 271 L HA -0.217 4.128 4.340 0.007 0.000 0.209 271 L C 2.446 179.207 176.870 -0.183 0.000 1.083 271 L CA 0.839 55.630 54.840 -0.081 0.000 0.752 271 L CB -0.264 41.731 42.059 -0.106 0.000 0.899 271 L HN 0.204 nan 8.230 nan 0.000 0.433 272 L N -1.099 119.924 121.223 -0.333 0.000 2.109 272 L HA -0.199 4.146 4.340 0.007 0.000 0.207 272 L C 2.577 179.019 176.870 -0.713 0.000 1.086 272 L CA 1.237 55.675 54.840 -0.670 0.000 0.760 272 L CB -0.289 41.205 42.059 -0.942 0.000 0.910 272 L HN 0.357 nan 8.230 nan 0.000 0.437 273 Q N -0.539 119.043 119.800 -0.364 0.000 2.061 273 Q HA -0.046 4.299 4.340 0.007 0.000 0.195 273 Q C 1.695 177.660 176.000 -0.058 0.000 0.967 273 Q CA 0.949 56.673 55.803 -0.131 0.000 0.829 273 Q CB 0.102 28.811 28.738 -0.047 0.000 0.900 273 Q HN 0.436 nan 8.270 nan 0.000 0.450 274 N N 0.022 118.690 118.700 -0.053 0.000 2.467 274 N HA 0.061 4.806 4.740 0.007 0.000 0.184 274 N C 0.556 176.073 175.510 0.012 0.000 1.106 274 N CA 0.987 54.035 53.050 -0.004 0.000 0.892 274 N CB 0.577 39.075 38.487 0.018 0.000 0.969 274 N HN 0.273 nan 8.380 nan 0.000 0.454 275 G N 1.082 109.874 108.800 -0.013 0.000 2.855 275 G HA2 -0.302 3.663 3.960 0.007 0.000 0.352 275 G HA3 -0.302 3.663 3.960 0.007 0.000 0.352 275 G C 0.421 175.370 174.900 0.082 0.000 1.415 275 G CA 0.074 45.184 45.100 0.017 0.000 0.871 275 G HN 0.228 nan 8.290 nan 0.000 0.543 276 M N 0.394 120.060 119.600 0.109 0.000 2.541 276 M HA 0.142 4.627 4.480 0.007 0.000 0.252 276 M C 1.298 177.675 176.300 0.128 0.000 1.125 276 M CA 0.992 56.421 55.300 0.215 0.000 1.091 276 M CB -0.165 32.568 32.600 0.222 0.000 1.420 276 M HN 1.036 nan 8.290 nan 0.000 0.486 277 N N 1.137 119.871 118.700 0.057 0.000 2.696 277 N HA -0.187 4.557 4.740 0.007 0.000 0.256 277 N C 0.470 175.946 175.510 -0.056 0.000 1.031 277 N CA 1.236 54.285 53.050 -0.002 0.000 0.730 277 N CB -1.256 37.227 38.487 -0.008 0.000 0.894 277 N HN 0.752 nan 8.380 nan 0.000 0.544 278 G N -0.332 108.451 108.800 -0.028 0.000 2.990 278 G HA2 -0.402 3.563 3.960 0.007 0.000 0.225 278 G HA3 -0.402 3.563 3.960 0.007 0.000 0.225 278 G C 0.296 175.155 174.900 -0.069 0.000 1.304 278 G CA 0.507 45.578 45.100 -0.048 0.000 0.816 278 G HN 0.760 nan 8.290 nan 0.000 0.528 279 R N 1.476 121.863 120.500 -0.188 0.000 2.873 279 R HA 0.409 4.753 4.340 0.007 0.000 0.267 279 R C 0.562 176.868 176.300 0.010 0.000 1.009 279 R CA 1.069 56.994 56.100 -0.293 0.000 1.152 279 R CB -0.158 29.559 30.300 -0.972 0.000 1.047 279 R HN 0.700 nan 8.270 nan 0.000 0.470 280 T N -1.274 113.347 114.554 0.111 0.000 2.863 280 T HA 0.588 4.942 4.350 0.007 0.000 0.285 280 T C -0.059 174.927 174.700 0.477 0.000 1.009 280 T CA -0.924 61.340 62.100 0.274 0.000 0.989 280 T CB 0.943 69.915 68.868 0.172 0.000 1.004 280 T HN 0.422 nan 8.240 nan 0.000 0.455 281 I N 3.886 124.712 120.570 0.426 0.000 2.354 281 I HA 0.326 4.500 4.170 0.007 0.000 0.292 281 I C 0.802 176.993 176.117 0.122 0.000 0.989 281 I CA -1.044 60.405 61.300 0.247 0.000 1.188 281 I CB 1.436 39.433 38.000 -0.005 0.000 1.342 281 I HN 0.796 nan 8.210 nan 0.000 0.457 282 L N 6.452 127.670 121.223 -0.009 0.000 3.991 282 L HA -0.333 4.011 4.340 0.007 0.000 0.437 282 L C 1.130 178.126 176.870 0.211 0.000 1.138 282 L CA 0.976 55.840 54.840 0.039 0.000 0.964 282 L CB -1.488 40.496 42.059 -0.125 0.000 1.867 282 L HN 1.183 nan 8.230 nan 0.000 1.028 283 G N -1.786 107.140 108.800 0.211 0.000 2.132 283 G HA2 -0.032 3.933 3.960 0.007 0.000 0.234 283 G HA3 -0.032 3.933 3.960 0.007 0.000 0.234 283 G C 0.092 175.120 174.900 0.214 0.000 0.989 283 G CA 0.093 45.306 45.100 0.188 0.000 0.676 283 G HN 1.247 nan 8.290 nan 0.000 0.522 284 A N -0.442 122.558 122.820 0.300 0.000 2.331 284 A HA 0.935 5.259 4.320 0.007 0.000 0.320 284 A C 0.976 178.693 177.584 0.222 0.000 1.138 284 A CA 0.562 52.754 52.037 0.257 0.000 0.790 284 A CB 1.508 20.693 19.000 0.308 0.000 1.206 284 A HN 1.715 nan 8.150 nan 0.000 0.470 285 A N 1.252 124.153 122.820 0.134 0.000 2.235 285 A HA 0.538 4.862 4.320 0.007 0.000 0.208 285 A C 0.946 178.591 177.584 0.102 0.000 1.172 285 A CA 1.236 53.341 52.037 0.113 0.000 0.786 285 A CB -0.489 18.552 19.000 0.067 0.000 0.804 285 A HN 2.090 nan 8.150 nan 0.000 0.479 286 A N -1.187 121.686 122.820 0.089 0.000 2.609 286 A HA 0.607 4.931 4.320 0.007 0.000 0.291 286 A C -1.317 176.234 177.584 -0.055 0.000 1.096 286 A CA -0.633 51.423 52.037 0.031 0.000 0.684 286 A CB 0.511 19.501 19.000 -0.017 0.000 1.282 286 A HN 0.103 nan 8.150 nan 0.000 0.412 287 L N 1.520 122.692 121.223 -0.085 0.000 2.361 287 L HA 0.407 4.752 4.340 0.007 0.000 0.278 287 L C 0.516 177.060 176.870 -0.543 0.000 1.113 287 L CA 0.221 54.929 54.840 -0.220 0.000 0.849 287 L CB 0.360 42.428 42.059 0.015 0.000 1.155 287 L HN 0.827 nan 8.230 nan 0.000 0.452 288 E N 2.537 121.960 120.200 -1.296 0.000 2.259 288 E HA 0.152 4.506 4.350 0.007 0.000 0.281 288 E C 0.017 176.256 176.600 -0.602 0.000 1.037 288 E CA -0.011 55.731 56.400 -1.096 0.000 0.854 288 E CB 0.687 29.322 29.700 -1.775 0.000 1.051 288 E HN 0.531 nan 8.360 nan 0.000 0.409 289 D N 3.135 123.325 120.400 -0.350 0.000 2.535 289 D HA 0.016 4.660 4.640 0.007 0.000 0.229 289 D C -0.248 175.965 176.300 -0.145 0.000 1.238 289 D CA -0.040 53.840 54.000 -0.201 0.000 0.824 289 D CB 0.123 40.804 40.800 -0.198 0.000 1.045 289 D HN 0.515 nan 8.370 nan 0.000 0.500 290 E N 0.372 120.483 120.200 -0.149 0.000 2.585 290 E HA 0.408 4.763 4.350 0.007 0.000 0.206 290 E C -0.355 176.231 176.600 -0.023 0.000 1.007 290 E CA -0.349 55.994 56.400 -0.095 0.000 1.028 290 E CB 1.208 30.837 29.700 -0.117 0.000 1.087 290 E HN 0.303 nan 8.360 nan 0.000 0.455 291 A N 1.539 124.379 122.820 0.034 0.000 2.332 291 A HA 0.415 4.740 4.320 0.007 0.000 0.300 291 A C 0.225 177.891 177.584 0.137 0.000 1.153 291 A CA -0.672 51.466 52.037 0.168 0.000 0.764 291 A CB 0.678 19.913 19.000 0.391 0.000 1.174 291 A HN 0.096 nan 8.150 nan 0.000 0.467 292 T N 0.852 115.492 114.554 0.144 0.000 2.899 292 T HA 0.503 4.857 4.350 0.007 0.000 0.284 292 T C -1.901 172.889 174.700 0.151 0.000 1.004 292 T CA -1.647 60.532 62.100 0.131 0.000 1.043 292 T CB 1.018 69.972 68.868 0.144 0.000 1.013 292 T HN 0.215 nan 8.240 nan 0.000 0.518 293 P HA -0.125 nan 4.420 nan 0.000 0.216 293 P C 1.223 178.601 177.300 0.130 0.000 1.157 293 P CA 0.976 64.137 63.100 0.102 0.000 0.880 293 P CB -0.152 31.602 31.700 0.090 0.000 0.791 294 F N 0.771 120.750 119.950 0.048 0.000 2.126 294 F HA -0.219 4.312 4.527 0.007 0.000 0.299 294 F C 1.706 177.550 175.800 0.074 0.000 1.096 294 F CA 1.717 59.752 58.000 0.058 0.000 1.255 294 F CB -0.650 38.394 39.000 0.074 0.000 0.997 294 F HN -0.166 nan 8.300 nan 0.000 0.479 295 D N 0.131 120.693 120.400 0.270 0.000 2.104 295 D HA -0.185 4.460 4.640 0.007 0.000 0.194 295 D C 2.523 178.910 176.300 0.145 0.000 0.994 295 D CA 1.844 55.958 54.000 0.190 0.000 0.830 295 D CB -0.727 40.223 40.800 0.251 0.000 0.959 295 D HN 0.248 nan 8.370 nan 0.000 0.452 296 V N 0.514 120.502 119.914 0.124 0.000 2.358 296 V HA -0.182 3.942 4.120 0.007 0.000 0.246 296 V C 2.621 178.701 176.094 -0.024 0.000 1.047 296 V CA 0.957 63.274 62.300 0.028 0.000 1.035 296 V CB -0.367 31.384 31.823 -0.121 0.000 0.658 296 V HN 0.059 nan 8.190 nan 0.000 0.452 297 V N 0.101 119.965 119.914 -0.085 0.000 2.427 297 V HA -0.216 3.908 4.120 0.007 0.000 0.248 297 V C 2.492 178.489 176.094 -0.161 0.000 1.051 297 V CA 2.120 64.343 62.300 -0.129 0.000 1.048 297 V CB -0.786 30.946 31.823 -0.152 0.000 0.666 297 V HN 0.491 nan 8.190 nan 0.000 0.456 298 R N -0.191 120.157 120.500 -0.253 0.000 2.316 298 R HA -0.110 4.234 4.340 0.007 0.000 0.202 298 R C 1.954 178.190 176.300 -0.107 0.000 1.029 298 R CA 1.219 57.174 56.100 -0.241 0.000 1.018 298 R CB 0.074 30.154 30.300 -0.367 0.000 0.888 298 R HN 0.613 nan 8.270 nan 0.000 0.471 299 Q N -1.367 118.417 119.800 -0.027 0.000 2.211 299 Q HA 0.146 4.490 4.340 0.007 0.000 0.242 299 Q C -0.880 175.158 176.000 0.063 0.000 0.825 299 Q CA -0.029 55.802 55.803 0.047 0.000 0.951 299 Q CB 1.068 29.913 28.738 0.179 0.000 1.130 299 Q HN 0.247 nan 8.270 nan 0.000 0.496 300 C N 0.870 120.181 119.300 0.019 0.000 2.653 300 C HA 0.665 5.129 4.460 0.007 0.000 0.291 300 C C -0.020 174.951 174.990 -0.032 0.000 1.064 300 C CA -0.642 58.375 59.018 -0.001 0.000 1.469 300 C CB 0.437 28.163 27.740 -0.022 0.000 1.861 300 C HN 0.350 nan 8.230 nan 0.000 0.434 301 S N 0.576 116.260 115.700 -0.028 0.000 4.163 301 S HA 0.751 5.225 4.470 0.007 0.000 0.246 301 S C 0.719 175.305 174.600 -0.024 0.000 1.069 301 S CA -0.162 58.018 58.200 -0.033 0.000 1.544 301 S CB 0.017 63.194 63.200 -0.039 0.000 1.166 301 S HN 0.777 nan 8.310 nan 0.000 0.747 302 G N 0.000 108.786 108.800 -0.023 0.000 5.446 302 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 302 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 302 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925