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 3ea9_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 S 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 0.000 174.629 174.600 0.048 0.000 1.055 1 S CA 0.000 58.216 58.200 0.026 0.000 1.107 1 S CB 0.000 63.211 63.200 0.019 0.000 0.593 2 G N 1.207 110.044 108.800 0.063 0.000 2.914 2 G HA2 -0.107 3.858 3.960 0.008 0.000 0.254 2 G HA3 -0.107 3.858 3.960 0.008 0.000 0.254 2 G C -0.644 174.341 174.900 0.142 0.000 1.449 2 G CA 0.306 45.485 45.100 0.132 0.000 0.925 2 G HN 1.482 nan 8.290 nan 0.000 0.555 3 F N 1.102 121.063 119.950 0.018 0.000 2.507 3 F HA 0.795 5.327 4.527 0.008 0.000 0.325 3 F C 0.092 175.929 175.800 0.063 0.000 1.116 3 F CA -1.210 56.809 58.000 0.033 0.000 0.930 3 F CB 1.522 40.546 39.000 0.040 0.000 1.146 3 F HN 0.518 nan 8.300 nan 0.000 0.447 4 R N 4.541 124.611 120.500 -0.716 0.000 2.599 4 R HA 0.298 4.643 4.340 0.008 0.000 0.295 4 R C -0.959 174.860 176.300 -0.800 0.000 0.963 4 R CA -1.008 54.780 56.100 -0.520 0.000 0.883 4 R CB 2.129 32.258 30.300 -0.284 0.000 1.171 4 R HN 0.720 nan 8.270 nan 0.000 0.450 5 K N 4.117 124.240 120.400 -0.462 0.000 2.307 5 K HA 0.165 4.489 4.320 0.008 0.000 0.285 5 K C 0.275 176.721 176.600 -0.257 0.000 1.073 5 K CA 0.423 56.519 56.287 -0.318 0.000 0.996 5 K CB 0.287 32.714 32.500 -0.122 0.000 0.994 5 K HN 0.291 nan 8.250 nan 0.000 0.452 6 M N 1.853 121.277 119.600 -0.294 0.000 2.409 6 M HA 0.398 4.883 4.480 0.008 0.000 0.329 6 M C 0.138 176.288 176.300 -0.250 0.000 1.180 6 M CA -0.718 54.439 55.300 -0.238 0.000 1.053 6 M CB 1.636 34.085 32.600 -0.251 0.000 1.586 6 M HN 0.513 nan 8.290 nan 0.000 0.461 7 A N 1.326 124.031 122.820 -0.192 0.000 2.282 7 A HA 0.759 5.084 4.320 0.008 0.000 0.319 7 A C -0.694 176.779 177.584 -0.186 0.000 1.121 7 A CA -0.609 51.307 52.037 -0.201 0.000 0.836 7 A CB 0.370 19.298 19.000 -0.119 0.000 1.146 7 A HN 0.653 nan 8.150 nan 0.000 0.494 8 F N 0.553 120.452 119.950 -0.086 0.000 2.586 8 F HA 0.273 4.805 4.527 0.008 0.000 0.344 8 F C -1.637 174.232 175.800 0.115 0.000 1.188 8 F CA -0.672 57.341 58.000 0.022 0.000 1.359 8 F CB -0.092 38.936 39.000 0.046 0.000 1.129 8 F HN 0.282 nan 8.300 nan 0.000 0.609 9 P HA 0.063 nan 4.420 nan 0.000 0.271 9 P C -0.020 177.446 177.300 0.277 0.000 1.226 9 P CA 0.033 63.273 63.100 0.234 0.000 0.765 9 P CB 0.718 32.521 31.700 0.172 0.000 0.835 10 S N 1.227 117.066 115.700 0.231 0.000 2.671 10 S HA 0.069 4.544 4.470 0.008 0.000 0.220 10 S C 1.878 176.505 174.600 0.047 0.000 0.951 10 S CA 0.318 58.639 58.200 0.201 0.000 0.932 10 S CB -0.764 62.562 63.200 0.210 0.000 0.777 10 S HN 0.468 nan 8.310 nan 0.000 0.508 11 G N 2.587 111.417 108.800 0.049 0.000 2.421 11 G HA2 -0.154 3.811 3.960 0.008 0.000 0.216 11 G HA3 -0.154 3.811 3.960 0.008 0.000 0.216 11 G C 1.461 176.344 174.900 -0.028 0.000 1.171 11 G CA 0.524 45.634 45.100 0.017 0.000 0.775 11 G HN 0.559 nan 8.290 nan 0.000 0.543 12 K N -0.230 120.138 120.400 -0.053 0.000 2.211 12 K HA -0.000 4.324 4.320 0.008 0.000 0.204 12 K C 2.412 178.937 176.600 -0.125 0.000 1.047 12 K CA 0.880 57.117 56.287 -0.083 0.000 0.935 12 K CB -0.035 32.411 32.500 -0.090 0.000 0.728 12 K HN 0.265 nan 8.250 nan 0.000 0.452 13 V N 0.940 120.726 119.914 -0.212 0.000 2.599 13 V HA -0.115 4.010 4.120 0.008 0.000 0.245 13 V C 1.704 177.752 176.094 -0.077 0.000 1.046 13 V CA 1.164 63.336 62.300 -0.213 0.000 1.065 13 V CB -0.194 31.285 31.823 -0.573 0.000 0.703 13 V HN 0.260 nan 8.190 nan 0.000 0.464 14 E N 1.046 121.218 120.200 -0.047 0.000 2.114 14 E HA -0.244 4.110 4.350 0.008 0.000 0.199 14 E C 2.221 178.831 176.600 0.017 0.000 1.008 14 E CA 1.562 57.968 56.400 0.010 0.000 0.810 14 E CB -0.494 29.221 29.700 0.026 0.000 0.739 14 E HN 0.633 nan 8.360 nan 0.000 0.456 15 G N 0.131 108.927 108.800 -0.006 0.000 2.509 15 G HA2 -0.216 3.749 3.960 0.008 0.000 0.218 15 G HA3 -0.216 3.749 3.960 0.008 0.000 0.218 15 G C 1.290 176.175 174.900 -0.025 0.000 1.124 15 G CA 0.754 45.847 45.100 -0.011 0.000 0.776 15 G HN 0.312 nan 8.290 nan 0.000 0.547 16 C N 0.963 120.247 119.300 -0.027 0.000 2.791 16 C HA 0.446 4.911 4.460 0.008 0.000 0.270 16 C C 0.641 175.677 174.990 0.076 0.000 1.257 16 C CA -0.967 58.035 59.018 -0.027 0.000 1.699 16 C CB -1.033 26.654 27.740 -0.088 0.000 1.904 16 C HN 0.227 nan 8.230 nan 0.000 0.603 17 M N 2.391 122.039 119.600 0.080 0.000 2.180 17 M HA 0.483 4.968 4.480 0.008 0.000 0.358 17 M C -0.136 176.238 176.300 0.123 0.000 1.233 17 M CA 0.251 55.602 55.300 0.086 0.000 1.114 17 M CB 0.649 33.288 32.600 0.065 0.000 1.594 17 M HN 0.218 nan 8.290 nan 0.000 0.467 18 V N 1.370 121.342 119.914 0.097 0.000 3.159 18 V HA 0.647 4.772 4.120 0.008 0.000 0.308 18 V C -0.957 175.146 176.094 0.015 0.000 1.190 18 V CA -1.021 61.317 62.300 0.063 0.000 1.037 18 V CB 2.121 33.966 31.823 0.037 0.000 1.060 18 V HN 0.896 nan 8.190 nan 0.000 0.437 19 Q N 0.776 120.574 119.800 -0.003 0.000 2.214 19 Q HA 0.789 5.134 4.340 0.008 0.000 0.251 19 Q C -1.698 174.286 176.000 -0.028 0.000 0.936 19 Q CA -0.690 55.108 55.803 -0.007 0.000 0.894 19 Q CB 2.111 30.855 28.738 0.010 0.000 1.252 19 Q HN 0.813 nan 8.270 nan 0.000 0.448 20 V N 2.709 122.610 119.914 -0.021 0.000 2.569 20 V HA 0.390 4.515 4.120 0.008 0.000 0.301 20 V C -1.027 175.075 176.094 0.014 0.000 1.044 20 V CA -0.622 61.670 62.300 -0.013 0.000 0.874 20 V CB 2.166 33.964 31.823 -0.042 0.000 1.002 20 V HN 0.888 nan 8.190 nan 0.000 0.424 21 T N 3.176 117.751 114.554 0.036 0.000 2.812 21 T HA 0.327 4.682 4.350 0.008 0.000 0.282 21 T C -0.627 174.093 174.700 0.033 0.000 0.990 21 T CA -0.336 61.781 62.100 0.029 0.000 0.960 21 T CB 1.367 70.244 68.868 0.015 0.000 0.948 21 T HN 0.641 nan 8.240 nan 0.000 0.438 22 C N 4.217 123.526 119.300 0.014 0.000 2.492 22 C HA 0.684 5.149 4.460 0.008 0.000 0.284 22 C C 1.524 176.477 174.990 -0.060 0.000 1.082 22 C CA 0.661 59.650 59.018 -0.049 0.000 1.555 22 C CB -1.729 26.000 27.740 -0.019 0.000 1.798 22 C HN 1.245 nan 8.230 nan 0.000 0.413 23 G N 3.842 112.602 108.800 -0.067 0.000 3.377 23 G HA2 -0.340 3.624 3.960 0.008 0.000 0.304 23 G HA3 -0.340 3.624 3.960 0.008 0.000 0.304 23 G C 1.098 175.986 174.900 -0.021 0.000 1.366 23 G CA 1.022 46.092 45.100 -0.049 0.000 1.020 23 G HN 0.825 nan 8.290 nan 0.000 0.621 24 T N 1.117 115.664 114.554 -0.011 0.000 3.054 24 T HA 0.473 4.827 4.350 0.008 0.000 0.255 24 T C 0.490 175.201 174.700 0.018 0.000 1.035 24 T CA 1.607 63.710 62.100 0.004 0.000 0.941 24 T CB -0.145 68.726 68.868 0.005 0.000 1.026 24 T HN 0.684 nan 8.240 nan 0.000 0.533 25 T N 2.124 116.690 114.554 0.020 0.000 2.758 25 T HA 0.568 4.923 4.350 0.008 0.000 0.285 25 T C -0.637 174.082 174.700 0.030 0.000 0.981 25 T CA -0.414 61.707 62.100 0.036 0.000 0.965 25 T CB 1.612 70.510 68.868 0.050 0.000 0.927 25 T HN 0.056 nan 8.240 nan 0.000 0.448 26 T N 4.583 119.159 114.554 0.036 0.000 2.876 26 T HA 0.787 5.141 4.350 0.008 0.000 0.289 26 T C -0.911 173.804 174.700 0.024 0.000 1.014 26 T CA -0.760 61.357 62.100 0.028 0.000 0.986 26 T CB 1.093 69.983 68.868 0.037 0.000 1.021 26 T HN 0.564 nan 8.240 nan 0.000 0.458 27 L N 0.042 121.262 121.223 -0.004 0.000 2.999 27 L HA 0.636 4.980 4.340 0.008 0.000 0.274 27 L C -1.193 175.648 176.870 -0.049 0.000 1.044 27 L CA -1.157 53.663 54.840 -0.032 0.000 0.943 27 L CB 0.772 42.779 42.059 -0.086 0.000 1.522 27 L HN 0.369 nan 8.230 nan 0.000 0.400 28 N N -0.271 118.390 118.700 -0.066 0.000 2.515 28 N HA 0.726 5.471 4.740 0.008 0.000 0.279 28 N C -0.414 175.048 175.510 -0.079 0.000 1.164 28 N CA 0.147 53.166 53.050 -0.052 0.000 0.982 28 N CB 1.904 40.367 38.487 -0.039 0.000 1.170 28 N HN 1.016 nan 8.380 nan 0.000 0.474 29 G N -0.025 108.744 108.800 -0.052 0.000 2.680 29 G HA2 0.505 4.470 3.960 0.008 0.000 0.290 29 G HA3 0.505 4.470 3.960 0.008 0.000 0.290 29 G C -1.378 173.514 174.900 -0.014 0.000 1.355 29 G CA -0.540 44.525 45.100 -0.059 0.000 0.903 29 G HN 0.375 nan 8.290 nan 0.000 0.474 30 L N 1.146 122.366 121.223 -0.006 0.000 2.276 30 L HA 0.406 4.750 4.340 0.008 0.000 0.286 30 L C -1.261 175.691 176.870 0.138 0.000 1.024 30 L CA -0.809 54.022 54.840 -0.015 0.000 0.826 30 L CB 1.199 43.130 42.059 -0.213 0.000 1.211 30 L HN 0.671 nan 8.230 nan 0.000 0.422 31 W N 8.203 129.453 121.300 -0.084 0.000 2.295 31 W HA 0.485 5.147 4.660 0.004 0.000 0.333 31 W C -1.652 174.813 176.519 -0.089 0.000 0.990 31 W CA -0.996 56.308 57.345 -0.067 0.000 1.453 31 W CB 0.339 29.763 29.460 -0.060 0.000 1.263 31 W HN 0.260 nan 8.180 nan 0.000 0.380 32 L N 7.886 129.091 121.223 -0.030 0.000 2.333 32 L HA 0.303 4.648 4.340 0.008 0.000 0.280 32 L C 0.537 177.335 176.870 -0.121 0.000 1.004 32 L CA -0.788 53.889 54.840 -0.271 0.000 0.820 32 L CB 1.547 43.346 42.059 -0.433 0.000 1.247 32 L HN 0.390 nan 8.230 nan 0.000 0.416 33 D N 1.593 121.869 120.400 -0.207 0.000 3.608 33 D HA -0.291 4.354 4.640 0.008 0.000 0.152 33 D C 0.552 176.912 176.300 0.101 0.000 0.971 33 D CA 1.920 55.891 54.000 -0.047 0.000 1.072 33 D CB -0.261 40.576 40.800 0.062 0.000 0.507 33 D HN 0.931 nan 8.370 nan 0.000 0.520 34 D N 0.647 121.134 120.400 0.145 0.000 2.342 34 D HA 0.041 4.685 4.640 0.008 0.000 0.221 34 D C -0.147 176.233 176.300 0.134 0.000 1.101 34 D CA 0.380 54.494 54.000 0.190 0.000 0.837 34 D CB 0.063 40.922 40.800 0.099 0.000 0.938 34 D HN 0.151 nan 8.370 nan 0.000 0.508 35 T N 0.033 114.665 114.554 0.130 0.000 2.887 35 T HA 0.437 4.792 4.350 0.008 0.000 0.288 35 T C -0.671 174.016 174.700 -0.023 0.000 1.021 35 T CA -0.573 61.484 62.100 -0.072 0.000 1.000 35 T CB 2.801 71.507 68.868 -0.271 0.000 1.034 35 T HN -0.165 nan 8.240 nan 0.000 0.467 36 V N 3.371 123.163 119.914 -0.203 0.000 2.407 36 V HA 0.441 4.566 4.120 0.008 0.000 0.291 36 V C -1.324 174.625 176.094 -0.241 0.000 1.018 36 V CA -0.845 61.387 62.300 -0.113 0.000 0.842 36 V CB 0.808 32.544 31.823 -0.145 0.000 0.996 36 V HN 0.827 nan 8.190 nan 0.000 0.426 37 Y N 3.961 124.195 120.300 -0.110 0.000 2.352 37 Y HA 0.713 5.268 4.550 0.007 0.000 0.326 37 Y C 0.545 176.325 175.900 -0.201 0.000 1.166 37 Y CA -0.584 57.418 58.100 -0.163 0.000 1.182 37 Y CB 1.700 40.044 38.460 -0.194 0.000 1.216 37 Y HN 0.832 nan 8.280 nan 0.000 0.474 38 C N 0.738 119.991 119.300 -0.078 0.000 3.312 38 C HA 0.606 5.071 4.460 0.008 0.000 0.332 38 C C -3.126 171.708 174.990 -0.259 0.000 1.340 38 C CA -2.568 56.340 59.018 -0.184 0.000 1.265 38 C CB 1.488 29.118 27.740 -0.183 0.000 1.563 38 C HN 0.510 nan 8.230 nan 0.000 0.471 39 P HA 0.253 nan 4.420 nan 0.000 0.268 39 P C 0.738 177.829 177.300 -0.348 0.000 1.204 39 P CA -0.005 62.752 63.100 -0.572 0.000 0.768 39 P CB 0.454 31.511 31.700 -1.072 0.000 0.842 40 R N 3.878 124.272 120.500 -0.177 0.000 2.237 40 R HA -0.140 4.205 4.340 0.008 0.000 0.219 40 R C 1.494 177.794 176.300 -0.000 0.000 1.080 40 R CA 1.183 57.200 56.100 -0.137 0.000 0.995 40 R CB -0.927 29.225 30.300 -0.246 0.000 0.875 40 R HN 0.618 nan 8.270 nan 0.000 0.462 41 H N 0.130 119.235 119.070 0.058 0.000 2.562 41 H HA 0.051 4.613 4.556 0.008 0.000 0.272 41 H C 1.461 176.868 175.328 0.132 0.000 1.019 41 H CA 0.551 56.734 56.048 0.225 0.000 1.160 41 H CB 0.128 30.030 29.762 0.235 0.000 1.334 41 H HN 0.140 nan 8.280 nan 0.000 0.611 42 V N 1.053 120.921 119.914 -0.077 0.000 2.759 42 V HA -0.180 3.944 4.120 0.008 0.000 0.256 42 V C 1.980 178.127 176.094 0.088 0.000 1.080 42 V CA 0.705 62.996 62.300 -0.015 0.000 1.101 42 V CB -0.575 31.216 31.823 -0.053 0.000 0.698 42 V HN 0.260 nan 8.190 nan 0.000 0.477 43 I N 0.126 120.783 120.570 0.146 0.000 2.454 43 I HA -0.086 4.089 4.170 0.008 0.000 0.254 43 I C 1.356 177.531 176.117 0.096 0.000 1.156 43 I CA 0.269 61.650 61.300 0.134 0.000 1.433 43 I CB -1.579 36.545 38.000 0.205 0.000 1.082 43 I HN 0.366 nan 8.210 nan 0.000 0.432 44 C N -0.146 119.240 119.300 0.143 0.000 2.335 44 C HA 0.558 5.023 4.460 0.008 0.000 0.363 44 C C 0.990 176.017 174.990 0.062 0.000 1.198 44 C CA -0.601 58.465 59.018 0.079 0.000 2.279 44 C CB 1.429 29.223 27.740 0.090 0.000 2.334 44 C HN 0.343 nan 8.230 nan 0.000 0.559 45 T N -0.309 114.259 114.554 0.024 0.000 2.918 45 T HA 0.509 4.864 4.350 0.008 0.000 0.286 45 T C 0.946 175.655 174.700 0.014 0.000 1.026 45 T CA 0.191 62.303 62.100 0.019 0.000 1.031 45 T CB 1.303 70.172 68.868 0.002 0.000 1.046 45 T HN 0.822 nan 8.240 nan 0.000 0.479 46 A N 2.511 125.341 122.820 0.017 0.000 2.042 46 A HA -0.104 4.221 4.320 0.008 0.000 0.222 46 A C 2.116 179.699 177.584 -0.001 0.000 1.167 46 A CA 1.680 53.723 52.037 0.011 0.000 0.649 46 A CB -0.569 18.439 19.000 0.014 0.000 0.809 46 A HN 0.849 nan 8.150 nan 0.000 0.457 47 E N 0.381 120.578 120.200 -0.006 0.000 2.015 47 E HA -0.163 4.192 4.350 0.008 0.000 0.191 47 E C 1.565 178.149 176.600 -0.027 0.000 0.991 47 E CA 1.303 57.695 56.400 -0.015 0.000 0.802 47 E CB -0.460 29.231 29.700 -0.016 0.000 0.759 47 E HN 0.602 nan 8.360 nan 0.000 0.447 48 D N 0.205 120.585 120.400 -0.034 0.000 2.190 48 D HA -0.190 4.455 4.640 0.008 0.000 0.200 48 D C 1.851 178.108 176.300 -0.073 0.000 0.992 48 D CA 0.909 54.871 54.000 -0.064 0.000 0.854 48 D CB -0.077 40.680 40.800 -0.072 0.000 0.936 48 D HN 0.196 nan 8.370 nan 0.000 0.462 49 M N 0.318 119.894 119.600 -0.040 0.000 2.229 49 M HA -0.043 4.442 4.480 0.008 0.000 0.264 49 M C 1.012 177.294 176.300 -0.030 0.000 1.063 49 M CA 0.493 55.775 55.300 -0.030 0.000 1.114 49 M CB -0.666 31.924 32.600 -0.018 0.000 1.387 49 M HN -0.034 nan 8.290 nan 0.000 0.420 50 L N 2.616 123.822 121.223 -0.027 0.000 2.652 50 L HA 0.030 4.374 4.340 0.008 0.000 0.284 50 L C 0.148 176.998 176.870 -0.033 0.000 1.204 50 L CA -0.230 54.596 54.840 -0.023 0.000 1.105 50 L CB -1.743 40.305 42.059 -0.019 0.000 1.393 50 L HN 0.420 nan 8.230 nan 0.000 0.452 51 N N 2.032 120.713 118.700 -0.031 0.000 2.525 51 N HA -0.115 4.629 4.740 0.008 0.000 0.283 51 N C -2.621 172.843 175.510 -0.077 0.000 1.259 51 N CA 0.042 53.069 53.050 -0.038 0.000 0.689 51 N CB -0.105 38.366 38.487 -0.027 0.000 0.899 51 N HN 0.359 nan 8.380 nan 0.000 0.541 52 P HA 0.376 nan 4.420 nan 0.000 0.285 52 P C -1.080 176.056 177.300 -0.273 0.000 1.280 52 P CA -0.597 62.344 63.100 -0.266 0.000 0.862 52 P CB 0.935 32.334 31.700 -0.502 0.000 1.153 53 N N 0.803 119.338 118.700 -0.276 0.000 2.448 53 N HA 0.163 4.908 4.740 0.008 0.000 0.279 53 N C -0.235 175.176 175.510 -0.165 0.000 1.025 53 N CA -0.260 52.697 53.050 -0.154 0.000 0.898 53 N CB 0.865 39.317 38.487 -0.058 0.000 1.303 53 N HN 0.260 nan 8.380 nan 0.000 0.495 54 Y N 2.141 122.460 120.300 0.033 0.000 2.397 54 Y HA 0.034 4.589 4.550 0.008 0.000 0.292 54 Y C 1.746 177.667 175.900 0.034 0.000 1.115 54 Y CA 0.534 58.657 58.100 0.039 0.000 1.208 54 Y CB 0.444 38.935 38.460 0.052 0.000 1.046 54 Y HN 0.546 nan 8.280 nan 0.000 0.552 55 E N 0.528 120.832 120.200 0.174 0.000 2.049 55 E HA -0.222 4.132 4.350 0.008 0.000 0.198 55 E C 1.641 178.285 176.600 0.072 0.000 1.007 55 E CA 1.802 58.267 56.400 0.108 0.000 0.809 55 E CB -0.334 29.413 29.700 0.079 0.000 0.749 55 E HN 0.313 nan 8.360 nan 0.000 0.450 56 D N -0.123 120.303 120.400 0.042 0.000 2.087 56 D HA -0.137 4.508 4.640 0.008 0.000 0.192 56 D C 1.878 178.184 176.300 0.010 0.000 0.993 56 D CA 0.949 54.958 54.000 0.014 0.000 0.828 56 D CB -0.201 40.591 40.800 -0.012 0.000 0.968 56 D HN 0.104 nan 8.370 nan 0.000 0.448 57 L N -0.104 121.118 121.223 -0.001 0.000 2.191 57 L HA -0.113 4.232 4.340 0.008 0.000 0.212 57 L C 2.274 179.156 176.870 0.020 0.000 1.103 57 L CA 0.409 55.243 54.840 -0.010 0.000 0.769 57 L CB -0.216 41.817 42.059 -0.043 0.000 0.908 57 L HN 0.113 nan 8.230 nan 0.000 0.438 58 L N -0.898 120.363 121.223 0.063 0.000 2.354 58 L HA 0.013 4.358 4.340 0.008 0.000 0.212 58 L C 2.085 178.991 176.870 0.060 0.000 1.091 58 L CA 1.035 55.915 54.840 0.067 0.000 0.828 58 L CB -0.033 42.098 42.059 0.120 0.000 0.973 58 L HN 0.001 nan 8.230 nan 0.000 0.461 59 I N 0.150 120.759 120.570 0.065 0.000 2.614 59 I HA -0.131 4.043 4.170 0.008 0.000 0.258 59 I C 1.941 178.079 176.117 0.034 0.000 1.189 59 I CA 1.100 62.440 61.300 0.067 0.000 1.462 59 I CB -0.401 37.629 38.000 0.051 0.000 1.092 59 I HN 0.242 nan 8.210 nan 0.000 0.442 60 R N 0.758 121.260 120.500 0.004 0.000 2.346 60 R HA 0.117 4.462 4.340 0.008 0.000 0.225 60 R C -0.065 176.198 176.300 -0.062 0.000 0.987 60 R CA 0.172 56.258 56.100 -0.023 0.000 1.106 60 R CB -0.284 29.998 30.300 -0.029 0.000 1.090 60 R HN 0.150 nan 8.270 nan 0.000 0.502 61 K N 1.310 121.668 120.400 -0.071 0.000 2.375 61 K HA 0.307 4.632 4.320 0.008 0.000 0.249 61 K C -0.250 176.278 176.600 -0.120 0.000 0.942 61 K CA -0.423 55.754 56.287 -0.183 0.000 0.806 61 K CB 2.416 34.745 32.500 -0.286 0.000 1.227 61 K HN 0.029 nan 8.250 nan 0.000 0.430 62 S N 0.350 115.919 115.700 -0.218 0.000 2.648 62 S HA 0.309 4.783 4.470 0.008 0.000 0.305 62 S C 0.606 175.085 174.600 -0.202 0.000 1.094 62 S CA -0.764 57.325 58.200 -0.186 0.000 0.983 62 S CB 1.105 64.046 63.200 -0.431 0.000 1.101 62 S HN 0.433 nan 8.310 nan 0.000 0.514 63 N N 0.984 119.649 118.700 -0.058 0.000 2.503 63 N HA -0.109 4.636 4.740 0.008 0.000 0.189 63 N C 0.771 176.318 175.510 0.062 0.000 1.048 63 N CA 1.410 54.552 53.050 0.153 0.000 0.905 63 N CB -0.659 37.907 38.487 0.132 0.000 0.951 63 N HN 0.853 nan 8.380 nan 0.000 0.446 64 H N -3.032 116.081 119.070 0.071 0.000 2.652 64 H HA 0.372 4.932 4.556 0.007 0.000 0.274 64 H C 1.249 176.520 175.328 -0.094 0.000 1.021 64 H CA 0.030 56.081 56.048 0.006 0.000 1.187 64 H CB 0.218 29.978 29.762 -0.003 0.000 1.505 64 H HN 0.016 nan 8.280 nan 0.000 0.530 65 S N 0.387 115.920 115.700 -0.279 0.000 2.522 65 S HA 0.024 4.499 4.470 0.008 0.000 0.227 65 S C -0.105 174.184 174.600 -0.519 0.000 0.986 65 S CA 0.145 58.072 58.200 -0.455 0.000 0.929 65 S CB -0.221 62.559 63.200 -0.699 0.000 0.769 65 S HN 0.203 nan 8.310 nan 0.000 0.529 66 F N 1.940 121.853 119.950 -0.062 0.000 2.361 66 F HA 0.542 5.073 4.527 0.008 0.000 0.364 66 F C -0.292 175.477 175.800 -0.052 0.000 1.117 66 F CA -1.437 56.522 58.000 -0.068 0.000 1.071 66 F CB 0.794 39.740 39.000 -0.091 0.000 1.188 66 F HN -0.041 nan 8.300 nan 0.000 0.464 67 L N 5.279 126.561 121.223 0.099 0.000 2.264 67 L HA 0.664 5.009 4.340 0.008 0.000 0.289 67 L C -0.874 176.004 176.870 0.013 0.000 1.044 67 L CA -0.429 54.435 54.840 0.041 0.000 0.807 67 L CB 0.989 43.056 42.059 0.013 0.000 1.192 67 L HN 0.368 nan 8.230 nan 0.000 0.425 68 V N 5.604 125.498 119.914 -0.033 0.000 2.409 68 V HA 0.487 4.612 4.120 0.008 0.000 0.291 68 V C -0.555 175.464 176.094 -0.124 0.000 1.020 68 V CA -0.576 61.665 62.300 -0.098 0.000 0.848 68 V CB 1.535 33.255 31.823 -0.172 0.000 0.990 68 V HN 0.765 nan 8.190 nan 0.000 0.430 69 Q N 3.683 123.421 119.800 -0.104 0.000 2.347 69 Q HA 0.615 4.960 4.340 0.008 0.000 0.265 69 Q C -0.304 175.649 176.000 -0.078 0.000 1.024 69 Q CA -0.587 55.164 55.803 -0.086 0.000 0.731 69 Q CB 2.281 30.998 28.738 -0.036 0.000 1.245 69 Q HN 0.813 nan 8.270 nan 0.000 0.472 70 A N 2.632 125.380 122.820 -0.119 0.000 2.805 70 A HA 0.586 4.911 4.320 0.008 0.000 0.301 70 A C 1.030 178.646 177.584 0.054 0.000 1.557 70 A CA 0.691 52.724 52.037 -0.006 0.000 1.254 70 A CB -0.830 18.159 19.000 -0.018 0.000 1.114 70 A HN 1.003 nan 8.150 nan 0.000 0.553 71 G N 2.741 111.575 108.800 0.056 0.000 2.509 71 G HA2 -0.372 3.593 3.960 0.008 0.000 0.256 71 G HA3 -0.372 3.593 3.960 0.008 0.000 0.256 71 G C 1.040 175.957 174.900 0.028 0.000 1.152 71 G CA 0.460 45.590 45.100 0.051 0.000 0.951 71 G HN 1.185 nan 8.290 nan 0.000 0.559 72 N N 0.435 119.151 118.700 0.026 0.000 2.220 72 N HA 0.010 4.755 4.740 0.008 0.000 0.182 72 N C 1.375 176.886 175.510 0.002 0.000 1.023 72 N CA 1.750 54.808 53.050 0.014 0.000 0.856 72 N CB -0.705 37.792 38.487 0.017 0.000 0.997 72 N HN 0.910 nan 8.380 nan 0.000 0.429 73 V N 3.398 123.316 119.914 0.007 0.000 2.450 73 V HA -0.073 4.052 4.120 0.008 0.000 0.264 73 V C 0.612 176.681 176.094 -0.042 0.000 0.996 73 V CA 0.355 62.651 62.300 -0.005 0.000 1.138 73 V CB -0.968 30.865 31.823 0.016 0.000 1.051 73 V HN 0.319 nan 8.190 nan 0.000 0.470 74 Q N 4.471 124.242 119.800 -0.049 0.000 2.361 74 Q HA 0.336 4.681 4.340 0.008 0.000 0.276 74 Q C -0.332 175.597 176.000 -0.119 0.000 1.022 74 Q CA -0.057 55.699 55.803 -0.079 0.000 0.898 74 Q CB 1.031 29.739 28.738 -0.051 0.000 1.246 74 Q HN 0.587 nan 8.270 nan 0.000 0.410 75 L N 1.778 122.886 121.223 -0.190 0.000 2.399 75 L HA 0.486 4.830 4.340 0.008 0.000 0.265 75 L C 0.296 177.083 176.870 -0.139 0.000 1.089 75 L CA -0.653 54.050 54.840 -0.229 0.000 0.802 75 L CB 1.063 42.862 42.059 -0.434 0.000 1.180 75 L HN 0.506 nan 8.230 nan 0.000 0.454 76 R N 1.237 121.675 120.500 -0.104 0.000 2.338 76 R HA 0.447 4.792 4.340 0.008 0.000 0.317 76 R C -0.949 175.324 176.300 -0.044 0.000 0.968 76 R CA -0.488 55.585 56.100 -0.045 0.000 0.849 76 R CB 1.885 32.175 30.300 -0.017 0.000 1.128 76 R HN 0.468 nan 8.270 nan 0.000 0.448 77 V N 6.565 126.476 119.914 -0.006 0.000 2.546 77 V HA 0.299 4.424 4.120 0.008 0.000 0.284 77 V C 0.253 176.372 176.094 0.041 0.000 1.050 77 V CA -0.130 62.168 62.300 -0.004 0.000 0.981 77 V CB 1.140 32.967 31.823 0.008 0.000 0.990 77 V HN 0.871 nan 8.190 nan 0.000 0.474 78 I N 3.848 124.424 120.570 0.009 0.000 3.994 78 I HA 0.893 5.067 4.170 0.008 0.000 0.323 78 I C 0.229 176.336 176.117 -0.017 0.000 1.501 78 I CA 0.381 61.690 61.300 0.015 0.000 1.112 78 I CB 0.269 38.272 38.000 0.005 0.000 1.254 78 I HN 0.881 nan 8.210 nan 0.000 0.495 79 G N 0.325 109.107 108.800 -0.031 0.000 2.506 79 G HA2 0.634 4.599 3.960 0.008 0.000 0.292 79 G HA3 0.634 4.599 3.960 0.008 0.000 0.292 79 G C -1.887 172.970 174.900 -0.072 0.000 1.425 79 G CA -0.318 44.724 45.100 -0.097 0.000 0.788 79 G HN 0.787 nan 8.290 nan 0.000 0.490 80 H N -2.087 116.922 119.070 -0.101 0.000 3.057 80 H HA 0.711 5.271 4.556 0.008 0.000 0.308 80 H C -1.132 174.137 175.328 -0.098 0.000 1.276 80 H CA -0.336 55.617 56.048 -0.158 0.000 1.325 80 H CB 1.191 30.835 29.762 -0.196 0.000 1.963 80 H HN 1.314 nan 8.280 nan 0.000 0.524 81 S N 2.388 118.134 115.700 0.076 0.000 2.636 81 S HA 0.502 4.977 4.470 0.008 0.000 0.268 81 S C -0.904 173.711 174.600 0.024 0.000 1.159 81 S CA -1.124 57.103 58.200 0.045 0.000 0.815 81 S CB 2.533 65.718 63.200 -0.025 0.000 1.130 81 S HN 0.738 nan 8.310 nan 0.000 0.471 82 M N 2.026 121.640 119.600 0.024 0.000 2.053 82 M HA 0.391 4.875 4.480 0.008 0.000 0.297 82 M C -1.347 174.948 176.300 -0.008 0.000 0.921 82 M CA -0.182 55.118 55.300 0.000 0.000 0.918 82 M CB 1.563 34.175 32.600 0.019 0.000 1.499 82 M HN 0.878 nan 8.290 nan 0.000 0.422 83 Q N 5.195 124.985 119.800 -0.017 0.000 2.421 83 Q HA 0.257 4.602 4.340 0.008 0.000 0.242 83 Q C 0.064 176.041 176.000 -0.039 0.000 1.024 83 Q CA -0.102 55.696 55.803 -0.009 0.000 0.891 83 Q CB 0.605 29.360 28.738 0.028 0.000 1.222 83 Q HN 0.926 nan 8.270 nan 0.000 0.483 84 N N 1.622 120.297 118.700 -0.042 0.000 1.211 84 N HA -0.333 4.412 4.740 0.008 0.000 0.135 84 N C 0.290 175.740 175.510 -0.100 0.000 0.603 84 N CA 2.011 55.023 53.050 -0.063 0.000 0.964 84 N CB -1.164 37.276 38.487 -0.077 0.000 1.307 84 N HN 0.672 nan 8.380 nan 0.000 0.501 85 C N 1.754 120.971 119.300 -0.138 0.000 2.673 85 C HA 0.419 4.884 4.460 0.008 0.000 0.274 85 C C 1.157 176.092 174.990 -0.091 0.000 1.276 85 C CA -0.419 58.502 59.018 -0.163 0.000 1.701 85 C CB -1.549 26.064 27.740 -0.211 0.000 1.836 85 C HN 0.171 nan 8.230 nan 0.000 0.596 86 L N 0.260 121.429 121.223 -0.089 0.000 2.313 86 L HA 0.598 4.943 4.340 0.008 0.000 0.268 86 L C -0.665 176.157 176.870 -0.080 0.000 1.010 86 L CA -0.772 54.030 54.840 -0.064 0.000 0.814 86 L CB 1.352 43.388 42.059 -0.038 0.000 1.304 86 L HN -0.083 nan 8.230 nan 0.000 0.441 87 L N 1.712 122.873 121.223 -0.105 0.000 2.313 87 L HA 0.422 4.766 4.340 0.008 0.000 0.283 87 L C -0.318 176.441 176.870 -0.186 0.000 1.013 87 L CA -0.075 54.676 54.840 -0.148 0.000 0.816 87 L CB 1.449 43.377 42.059 -0.220 0.000 1.236 87 L HN 0.388 nan 8.230 nan 0.000 0.419 88 R N 5.443 125.825 120.500 -0.195 0.000 2.215 88 R HA 0.485 4.830 4.340 0.008 0.000 0.337 88 R C -1.116 175.010 176.300 -0.290 0.000 1.010 88 R CA -0.472 55.442 56.100 -0.309 0.000 0.871 88 R CB 0.638 30.796 30.300 -0.236 0.000 1.134 88 R HN 0.495 nan 8.270 nan 0.000 0.477 89 L N 4.654 125.669 121.223 -0.347 0.000 2.287 89 L HA 0.290 4.635 4.340 0.008 0.000 0.280 89 L C 0.087 176.820 176.870 -0.228 0.000 1.055 89 L CA -0.967 53.687 54.840 -0.309 0.000 0.863 89 L CB 0.409 42.229 42.059 -0.399 0.000 1.245 89 L HN 0.234 nan 8.230 nan 0.000 0.432 90 K N 2.789 123.089 120.400 -0.165 0.000 2.485 90 K HA 0.304 4.628 4.320 0.008 0.000 0.277 90 K C -0.060 176.484 176.600 -0.092 0.000 0.990 90 K CA -0.010 56.210 56.287 -0.112 0.000 0.994 90 K CB 1.308 33.759 32.500 -0.082 0.000 0.906 90 K HN 0.423 nan 8.250 nan 0.000 0.488 91 V N -1.610 118.266 119.914 -0.064 0.000 3.114 91 V HA 0.287 4.412 4.120 0.008 0.000 0.308 91 V C 0.708 176.789 176.094 -0.021 0.000 1.168 91 V CA -0.889 61.368 62.300 -0.073 0.000 1.015 91 V CB 2.039 33.761 31.823 -0.168 0.000 1.050 91 V HN 0.676 nan 8.190 nan 0.000 0.433 92 D N 0.924 121.307 120.400 -0.028 0.000 2.144 92 D HA -0.048 4.597 4.640 0.008 0.000 0.200 92 D C 0.778 177.103 176.300 0.042 0.000 0.978 92 D CA 1.518 55.520 54.000 0.004 0.000 0.833 92 D CB -0.470 40.327 40.800 -0.005 0.000 0.961 92 D HN 0.699 nan 8.370 nan 0.000 0.470 93 T N -0.061 114.530 114.554 0.062 0.000 2.867 93 T HA 0.404 4.759 4.350 0.008 0.000 0.282 93 T C -0.229 174.684 174.700 0.356 0.000 1.000 93 T CA -0.770 61.436 62.100 0.176 0.000 1.042 93 T CB 1.817 70.797 68.868 0.187 0.000 0.973 93 T HN 0.108 nan 8.240 nan 0.000 0.465 94 S N 2.381 118.254 115.700 0.288 0.000 2.525 94 S HA 0.235 4.710 4.470 0.008 0.000 0.278 94 S C 0.097 174.770 174.600 0.121 0.000 1.234 94 S CA -0.830 57.508 58.200 0.229 0.000 1.058 94 S CB 0.180 63.432 63.200 0.087 0.000 0.983 94 S HN 0.626 nan 8.310 nan 0.000 0.495 95 N N 4.899 123.365 118.700 -0.390 0.000 2.438 95 N HA 0.244 4.989 4.740 0.008 0.000 0.267 95 N C -1.802 173.389 175.510 -0.532 0.000 1.222 95 N CA -1.835 50.492 53.050 -1.205 0.000 0.930 95 N CB 1.160 38.391 38.487 -2.094 0.000 1.083 95 N HN 0.363 nan 8.380 nan 0.000 0.476 96 P HA -0.104 nan 4.420 nan 0.000 0.217 96 P C 0.494 177.687 177.300 -0.178 0.000 1.150 96 P CA 1.319 64.318 63.100 -0.168 0.000 0.832 96 P CB 0.289 31.941 31.700 -0.081 0.000 0.787 97 K N -0.973 119.282 120.400 -0.242 0.000 2.525 97 K HA 0.083 4.408 4.320 0.008 0.000 0.192 97 K C 0.239 176.730 176.600 -0.182 0.000 1.029 97 K CA 0.405 56.587 56.287 -0.175 0.000 1.029 97 K CB -1.098 31.310 32.500 -0.153 0.000 0.814 97 K HN 0.161 nan 8.250 nan 0.000 0.503 98 T N 5.394 119.800 114.554 -0.246 0.000 2.738 98 T HA 0.019 4.374 4.350 0.008 0.000 0.277 98 T C -1.941 172.724 174.700 -0.059 0.000 0.981 98 T CA -0.554 61.427 62.100 -0.197 0.000 1.211 98 T CB 0.231 68.976 68.868 -0.205 0.000 0.932 98 T HN 0.197 nan 8.240 nan 0.000 0.522 99 P HA 0.342 nan 4.420 nan 0.000 0.281 99 P C -0.335 177.065 177.300 0.168 0.000 1.264 99 P CA -0.921 62.208 63.100 0.049 0.000 0.824 99 P CB 1.028 32.741 31.700 0.022 0.000 1.092 100 K N 1.034 121.500 120.400 0.110 0.000 2.524 100 K HA 0.101 4.426 4.320 0.008 0.000 0.279 100 K C -0.111 176.598 176.600 0.182 0.000 0.993 100 K CA 0.975 57.322 56.287 0.102 0.000 1.030 100 K CB -0.301 32.215 32.500 0.028 0.000 0.891 100 K HN 0.543 nan 8.250 nan 0.000 0.488 101 Y N -0.398 119.897 120.300 -0.008 0.000 2.689 101 Y HA 0.536 5.090 4.550 0.007 0.000 0.333 101 Y C -1.271 174.621 175.900 -0.013 0.000 1.208 101 Y CA -1.400 56.717 58.100 0.027 0.000 1.055 101 Y CB 1.344 39.934 38.460 0.217 0.000 1.304 101 Y HN 0.541 nan 8.280 nan 0.000 0.455 102 K N 0.881 121.310 120.400 0.049 0.000 2.571 102 K HA 0.581 4.906 4.320 0.008 0.000 0.289 102 K C -2.170 174.617 176.600 0.312 0.000 1.028 102 K CA -0.936 55.267 56.287 -0.140 0.000 0.895 102 K CB 2.188 34.591 32.500 -0.161 0.000 1.534 102 K HN 0.728 nan 8.250 nan 0.000 0.421 103 F N 1.518 121.531 119.950 0.105 0.000 2.449 103 F HA 0.433 4.964 4.527 0.008 0.000 0.342 103 F C 0.095 175.922 175.800 0.045 0.000 1.127 103 F CA -1.285 56.778 58.000 0.105 0.000 0.975 103 F CB 2.346 41.368 39.000 0.036 0.000 1.146 103 F HN 0.355 nan 8.300 nan 0.000 0.444 104 V N 2.040 122.098 119.914 0.239 0.000 2.864 104 V HA 0.623 4.748 4.120 0.008 0.000 0.314 104 V C -0.878 175.291 176.094 0.125 0.000 1.073 104 V CA -1.052 61.328 62.300 0.132 0.000 0.956 104 V CB 2.027 33.898 31.823 0.079 0.000 1.023 104 V HN 0.879 nan 8.190 nan 0.000 0.435 105 R N 3.030 123.597 120.500 0.112 0.000 2.229 105 R HA 0.610 4.955 4.340 0.008 0.000 0.328 105 R C -0.770 175.646 176.300 0.193 0.000 1.009 105 R CA -0.656 55.546 56.100 0.169 0.000 0.864 105 R CB 1.228 31.588 30.300 0.099 0.000 1.085 105 R HN 0.888 nan 8.270 nan 0.000 0.453 106 I N 3.347 124.062 120.570 0.242 0.000 2.519 106 I HA 0.045 4.220 4.170 0.008 0.000 0.287 106 I C -0.003 176.203 176.117 0.148 0.000 1.047 106 I CA 0.017 61.381 61.300 0.106 0.000 1.381 106 I CB 1.254 39.226 38.000 -0.048 0.000 1.417 106 I HN 0.552 nan 8.210 nan 0.000 0.540 107 Q N 7.070 126.934 119.800 0.106 0.000 2.256 107 Q HA 0.407 4.752 4.340 0.008 0.000 0.232 107 Q C -2.266 173.787 176.000 0.089 0.000 0.965 107 Q CA -1.877 53.998 55.803 0.119 0.000 0.908 107 Q CB 0.324 29.119 28.738 0.095 0.000 1.209 107 Q HN 0.349 nan 8.270 nan 0.000 0.489 108 P HA 0.076 nan 4.420 nan 0.000 0.269 108 P C 0.571 177.882 177.300 0.018 0.000 1.209 108 P CA 0.994 64.117 63.100 0.039 0.000 0.776 108 P CB 0.483 32.184 31.700 0.001 0.000 0.876 109 G N 1.054 109.849 108.800 -0.008 0.000 2.358 109 G HA2 -0.227 3.738 3.960 0.008 0.000 0.224 109 G HA3 -0.227 3.738 3.960 0.008 0.000 0.224 109 G C 0.101 174.997 174.900 -0.006 0.000 1.073 109 G CA -0.293 44.792 45.100 -0.025 0.000 0.635 109 G HN 0.593 nan 8.290 nan 0.000 0.509 110 Q N 1.244 121.059 119.800 0.025 0.000 2.443 110 Q HA 0.524 4.869 4.340 0.008 0.000 0.232 110 Q C 0.554 176.599 176.000 0.076 0.000 1.026 110 Q CA 0.623 56.452 55.803 0.044 0.000 0.924 110 Q CB 0.892 29.658 28.738 0.047 0.000 1.256 110 Q HN 0.618 nan 8.270 nan 0.000 0.519 111 T N -1.681 112.920 114.554 0.078 0.000 2.926 111 T HA 0.807 5.162 4.350 0.008 0.000 0.289 111 T C -0.665 174.131 174.700 0.161 0.000 1.054 111 T CA -0.788 61.324 62.100 0.020 0.000 1.015 111 T CB 0.979 69.818 68.868 -0.049 0.000 1.167 111 T HN 0.579 nan 8.240 nan 0.000 0.526 112 F N -2.055 117.834 119.950 -0.101 0.000 2.773 112 F HA 0.749 5.280 4.527 0.008 0.000 0.314 112 F C -0.956 174.695 175.800 -0.248 0.000 1.160 112 F CA -1.309 56.603 58.000 -0.147 0.000 0.920 112 F CB 0.801 39.712 39.000 -0.148 0.000 1.323 112 F HN 0.607 nan 8.300 nan 0.000 0.457 113 S N 0.770 116.314 115.700 -0.260 0.000 2.585 113 S HA 0.761 5.236 4.470 0.008 0.000 0.277 113 S C -0.786 173.603 174.600 -0.352 0.000 1.241 113 S CA -0.727 57.195 58.200 -0.464 0.000 1.041 113 S CB 1.792 64.609 63.200 -0.638 0.000 0.987 113 S HN 0.556 nan 8.310 nan 0.000 0.512 114 V N 2.846 122.489 119.914 -0.453 0.000 2.540 114 V HA 0.407 4.532 4.120 0.008 0.000 0.302 114 V C -0.800 175.187 176.094 -0.178 0.000 1.035 114 V CA -0.733 61.388 62.300 -0.297 0.000 0.873 114 V CB 1.560 32.959 31.823 -0.706 0.000 0.992 114 V HN 0.694 nan 8.190 nan 0.000 0.428 115 L N 5.226 126.547 121.223 0.163 0.000 2.287 115 L HA 0.738 5.083 4.340 0.008 0.000 0.280 115 L C 0.614 177.561 176.870 0.129 0.000 1.055 115 L CA -0.193 54.751 54.840 0.173 0.000 0.863 115 L CB 0.571 42.785 42.059 0.258 0.000 1.245 115 L HN 0.769 nan 8.230 nan 0.000 0.432 116 A N 4.451 127.324 122.820 0.089 0.000 2.492 116 A HA 0.477 4.802 4.320 0.008 0.000 0.254 116 A C -0.169 177.482 177.584 0.112 0.000 1.091 116 A CA -0.083 52.012 52.037 0.097 0.000 0.768 116 A CB -0.261 18.838 19.000 0.165 0.000 1.028 116 A HN 0.790 nan 8.150 nan 0.000 0.498 117 C N 1.216 120.485 119.300 -0.053 0.000 2.802 117 C HA 0.771 5.236 4.460 0.008 0.000 0.307 117 C C -1.068 173.711 174.990 -0.352 0.000 1.222 117 C CA -0.589 58.417 59.018 -0.020 0.000 1.580 117 C CB 1.014 28.764 27.740 0.017 0.000 2.119 117 C HN 0.807 nan 8.230 nan 0.000 0.479 118 Y N 1.390 121.743 120.300 0.089 0.000 2.433 118 Y HA 0.351 4.906 4.550 0.007 0.000 0.337 118 Y C 0.563 176.499 175.900 0.061 0.000 1.026 118 Y CA -0.681 57.467 58.100 0.079 0.000 1.037 118 Y CB 1.021 39.526 38.460 0.074 0.000 1.245 118 Y HN 0.812 nan 8.280 nan 0.000 0.443 119 N N 1.929 120.723 118.700 0.156 0.000 2.716 119 N HA -0.219 4.526 4.740 0.008 0.000 0.250 119 N C 0.918 176.475 175.510 0.078 0.000 1.033 119 N CA 1.299 54.409 53.050 0.100 0.000 0.727 119 N CB -1.061 37.487 38.487 0.103 0.000 0.950 119 N HN 1.287 nan 8.380 nan 0.000 0.541 120 G N -1.035 107.802 108.800 0.063 0.000 2.160 120 G HA2 -0.304 3.660 3.960 0.008 0.000 0.251 120 G HA3 -0.304 3.660 3.960 0.008 0.000 0.251 120 G C -0.098 174.850 174.900 0.079 0.000 1.008 120 G CA 0.640 45.775 45.100 0.058 0.000 0.724 120 G HN 0.848 nan 8.290 nan 0.000 0.514 121 S N 0.734 116.496 115.700 0.104 0.000 2.653 121 S HA 0.619 5.093 4.470 0.008 0.000 0.272 121 S C -2.391 172.296 174.600 0.145 0.000 1.221 121 S CA -1.175 57.094 58.200 0.115 0.000 1.149 121 S CB 1.367 64.637 63.200 0.117 0.000 1.029 121 S HN 0.092 nan 8.310 nan 0.000 0.481 122 P HA -0.000 nan 4.420 nan 0.000 0.257 122 P C 0.331 177.723 177.300 0.153 0.000 1.162 122 P CA 0.375 63.553 63.100 0.131 0.000 0.762 122 P CB 0.766 32.526 31.700 0.101 0.000 0.753 123 S N 2.670 118.490 115.700 0.201 0.000 2.499 123 S HA 0.370 4.844 4.470 0.008 0.000 0.225 123 S C 0.666 175.352 174.600 0.143 0.000 1.050 123 S CA 0.722 59.039 58.200 0.194 0.000 0.928 123 S CB -0.007 63.386 63.200 0.322 0.000 0.803 123 S HN 0.567 nan 8.310 nan 0.000 0.506 124 G N -0.013 108.879 108.800 0.154 0.000 2.519 124 G HA2 0.478 4.442 3.960 0.008 0.000 0.292 124 G HA3 0.478 4.442 3.960 0.008 0.000 0.292 124 G C -2.077 172.915 174.900 0.154 0.000 1.507 124 G CA -0.002 45.181 45.100 0.138 0.000 0.806 124 G HN 0.770 nan 8.290 nan 0.000 0.523 125 V N 1.276 121.274 119.914 0.141 0.000 2.656 125 V HA 0.958 5.083 4.120 0.008 0.000 0.307 125 V C -1.108 175.061 176.094 0.126 0.000 1.051 125 V CA -0.777 61.583 62.300 0.100 0.000 0.893 125 V CB 1.365 33.253 31.823 0.108 0.000 0.999 125 V HN 1.477 nan 8.190 nan 0.000 0.426 126 Y N 2.569 122.834 120.300 -0.059 0.000 2.689 126 Y HA 0.697 5.252 4.550 0.008 0.000 0.333 126 Y C -0.914 174.885 175.900 -0.169 0.000 1.190 126 Y CA -1.058 56.971 58.100 -0.117 0.000 1.063 126 Y CB 1.516 39.891 38.460 -0.142 0.000 1.294 126 Y HN 0.631 nan 8.280 nan 0.000 0.466 127 Q N 1.314 121.084 119.800 -0.050 0.000 2.309 127 Q HA 0.766 5.111 4.340 0.008 0.000 0.264 127 Q C -1.168 174.736 176.000 -0.160 0.000 1.008 127 Q CA -0.715 54.964 55.803 -0.208 0.000 0.853 127 Q CB 2.220 30.848 28.738 -0.184 0.000 1.314 127 Q HN 1.060 nan 8.270 nan 0.000 0.448 128 C N -0.258 118.808 119.300 -0.389 0.000 3.340 128 C HA 1.011 5.475 4.460 0.008 0.000 0.333 128 C C -0.924 173.776 174.990 -0.482 0.000 1.464 128 C CA -0.881 57.927 59.018 -0.350 0.000 1.337 128 C CB 0.849 28.420 27.740 -0.282 0.000 1.740 128 C HN 0.907 nan 8.230 nan 0.000 0.450 129 A N 0.918 123.551 122.820 -0.312 0.000 2.330 129 A HA 0.736 5.061 4.320 0.008 0.000 0.327 129 A C -0.351 177.147 177.584 -0.144 0.000 1.155 129 A CA -0.379 51.529 52.037 -0.214 0.000 0.803 129 A CB 0.935 19.859 19.000 -0.125 0.000 1.208 129 A HN 1.377 nan 8.150 nan 0.000 0.477 130 M N 3.436 123.030 119.600 -0.011 0.000 2.427 130 M HA 0.125 4.610 4.480 0.008 0.000 0.345 130 M C 0.529 176.821 176.300 -0.012 0.000 1.653 130 M CA 0.166 55.493 55.300 0.044 0.000 1.138 130 M CB -0.419 32.219 32.600 0.062 0.000 1.995 130 M HN 0.630 nan 8.290 nan 0.000 0.459 131 R N 5.848 126.340 120.500 -0.013 0.000 2.784 131 R HA 0.088 4.433 4.340 0.008 0.000 0.266 131 R C -1.685 174.556 176.300 -0.098 0.000 1.044 131 R CA -1.147 54.927 56.100 -0.044 0.000 1.151 131 R CB -0.535 29.756 30.300 -0.015 0.000 1.037 131 R HN 0.477 nan 8.270 nan 0.000 0.478 132 P HA -0.141 nan 4.420 nan 0.000 0.216 132 P C 0.607 177.691 177.300 -0.360 0.000 1.150 132 P CA 1.376 64.359 63.100 -0.195 0.000 0.837 132 P CB 0.070 31.704 31.700 -0.111 0.000 0.786 133 N N -1.082 117.513 118.700 -0.174 0.000 2.485 133 N HA -0.156 4.588 4.740 0.008 0.000 0.199 133 N C -0.005 175.560 175.510 0.091 0.000 1.236 133 N CA 0.250 53.264 53.050 -0.061 0.000 0.852 133 N CB -1.548 36.984 38.487 0.074 0.000 1.018 133 N HN 0.290 nan 8.380 nan 0.000 0.457 134 H N -2.007 117.177 119.070 0.191 0.000 2.899 134 H HA -0.159 4.402 4.556 0.008 0.000 0.282 134 H C -0.269 175.281 175.328 0.369 0.000 1.198 134 H CA 1.329 57.542 56.048 0.275 0.000 1.140 134 H CB -2.679 27.277 29.762 0.323 0.000 1.317 134 H HN 0.660 nan 8.280 nan 0.000 0.375 135 T N -1.284 113.458 114.554 0.313 0.000 2.949 135 T HA 0.752 5.107 4.350 0.008 0.000 0.287 135 T C 0.755 175.548 174.700 0.155 0.000 1.034 135 T CA -0.815 61.435 62.100 0.250 0.000 1.018 135 T CB 2.888 71.842 68.868 0.142 0.000 1.135 135 T HN 0.355 nan 8.240 nan 0.000 0.532 136 I N -1.514 119.150 120.570 0.156 0.000 2.603 136 I HA 0.598 4.773 4.170 0.008 0.000 0.300 136 I C -0.602 175.593 176.117 0.130 0.000 1.017 136 I CA -1.407 59.948 61.300 0.091 0.000 1.098 136 I CB 1.976 39.998 38.000 0.037 0.000 1.279 136 I HN 0.486 nan 8.210 nan 0.000 0.437 137 K N 4.365 124.800 120.400 0.059 0.000 2.231 137 K HA 0.521 4.846 4.320 0.008 0.000 0.275 137 K C 0.079 176.746 176.600 0.111 0.000 1.105 137 K CA -0.239 56.073 56.287 0.042 0.000 0.931 137 K CB 1.184 33.665 32.500 -0.031 0.000 1.296 137 K HN 0.919 nan 8.250 nan 0.000 0.446 138 G N 0.093 109.107 108.800 0.358 0.000 2.932 138 G HA2 0.315 4.280 3.960 0.008 0.000 0.283 138 G HA3 0.315 4.280 3.960 0.008 0.000 0.283 138 G C -1.145 173.803 174.900 0.080 0.000 1.336 138 G CA -0.542 44.703 45.100 0.240 0.000 1.056 138 G HN 0.303 nan 8.290 nan 0.000 0.522 139 S N -0.401 115.041 115.700 -0.430 0.000 2.667 139 S HA 0.681 5.156 4.470 0.008 0.000 0.304 139 S C -1.544 172.772 174.600 -0.473 0.000 1.135 139 S CA -0.699 57.318 58.200 -0.305 0.000 1.125 139 S CB -0.392 62.589 63.200 -0.366 0.000 0.996 139 S HN 0.299 nan 8.310 nan 0.000 0.474 140 F N 4.633 124.486 119.950 -0.162 0.000 2.518 140 F HA 0.590 5.122 4.527 0.007 0.000 0.323 140 F C -0.338 175.515 175.800 0.088 0.000 1.129 140 F CA -0.883 57.023 58.000 -0.157 0.000 0.920 140 F CB 1.484 40.121 39.000 -0.606 0.000 1.160 140 F HN 0.301 nan 8.300 nan 0.000 0.440 141 L N 1.966 123.456 121.223 0.445 0.000 2.347 141 L HA 0.416 4.760 4.340 0.008 0.000 0.268 141 L C 0.187 177.322 176.870 0.441 0.000 1.019 141 L CA -1.168 53.912 54.840 0.400 0.000 0.806 141 L CB 0.847 43.089 42.059 0.305 0.000 1.339 141 L HN 0.479 nan 8.230 nan 0.000 0.463 142 N N 0.264 119.159 118.700 0.325 0.000 2.407 142 N HA 0.254 4.999 4.740 0.008 0.000 0.250 142 N C 0.693 176.395 175.510 0.319 0.000 1.236 142 N CA 0.803 54.012 53.050 0.264 0.000 0.879 142 N CB 0.178 38.776 38.487 0.185 0.000 1.088 142 N HN 0.872 nan 8.380 nan 0.000 0.450 143 G N 0.148 109.071 108.800 0.206 0.000 2.143 143 G HA2 -0.332 3.633 3.960 0.008 0.000 0.249 143 G HA3 -0.332 3.633 3.960 0.008 0.000 0.249 143 G C 0.774 175.660 174.900 -0.024 0.000 0.981 143 G CA 0.561 45.752 45.100 0.150 0.000 0.665 143 G HN 0.683 nan 8.290 nan 0.000 0.528 144 S N -1.417 114.243 115.700 -0.066 0.000 2.524 144 S HA 0.275 4.750 4.470 0.008 0.000 0.216 144 S C 1.378 175.999 174.600 0.036 0.000 0.987 144 S CA 0.570 58.606 58.200 -0.274 0.000 0.909 144 S CB -0.082 63.053 63.200 -0.109 0.000 0.781 144 S HN 0.830 nan 8.310 nan 0.000 0.521 145 C N 2.281 121.618 119.300 0.061 0.000 2.665 145 C HA 0.541 5.006 4.460 0.008 0.000 0.416 145 C C 2.045 176.965 174.990 -0.117 0.000 1.305 145 C CA 0.620 59.611 59.018 -0.046 0.000 1.903 145 C CB -0.652 27.039 27.740 -0.082 0.000 2.704 145 C HN 0.933 nan 8.230 nan 0.000 0.629 146 G N 2.269 110.950 108.800 -0.199 0.000 2.234 146 G HA2 -0.241 3.723 3.960 0.008 0.000 0.260 146 G HA3 -0.241 3.723 3.960 0.008 0.000 0.260 146 G C 0.277 175.149 174.900 -0.047 0.000 0.987 146 G CA 0.320 45.315 45.100 -0.175 0.000 0.625 146 G HN 0.818 nan 8.290 nan 0.000 0.532 147 S N 0.375 116.110 115.700 0.058 0.000 2.549 147 S HA 0.467 4.942 4.470 0.008 0.000 0.286 147 S C 0.744 175.486 174.600 0.237 0.000 1.314 147 S CA 0.203 58.499 58.200 0.160 0.000 1.062 147 S CB 1.585 64.947 63.200 0.270 0.000 0.865 147 S HN 1.565 nan 8.310 nan 0.000 0.498 148 V N 0.817 120.884 119.914 0.255 0.000 3.096 148 V HA 1.044 5.168 4.120 0.008 0.000 0.319 148 V C 0.387 176.794 176.094 0.522 0.000 1.103 148 V CA -0.819 61.684 62.300 0.338 0.000 1.016 148 V CB 1.483 33.466 31.823 0.266 0.000 1.090 148 V HN 0.827 nan 8.190 nan 0.000 0.449 149 G N 1.162 110.293 108.800 0.552 0.000 2.482 149 G HA2 0.869 4.833 3.960 0.008 0.000 0.317 149 G HA3 0.869 4.833 3.960 0.008 0.000 0.317 149 G C -1.344 173.807 174.900 0.419 0.000 1.241 149 G CA -0.633 44.783 45.100 0.526 0.000 0.967 149 G HN 1.692 nan 8.290 nan 0.000 0.482 150 F N -0.641 119.401 119.950 0.154 0.000 2.725 150 F HA 0.615 5.148 4.527 0.010 0.000 0.309 150 F C -1.363 174.428 175.800 -0.014 0.000 1.132 150 F CA -1.483 56.485 58.000 -0.053 0.000 0.957 150 F CB 1.116 39.952 39.000 -0.272 0.000 1.286 150 F HN 0.373 nan 8.300 nan 0.000 0.440 151 N N 1.320 119.949 118.700 -0.118 0.000 2.457 151 N HA 0.695 5.440 4.740 0.008 0.000 0.290 151 N C -1.418 173.766 175.510 -0.543 0.000 1.232 151 N CA -0.598 52.227 53.050 -0.374 0.000 0.852 151 N CB 2.569 40.946 38.487 -0.183 0.000 1.313 151 N HN 0.662 nan 8.380 nan 0.000 0.522 152 I N 0.322 120.143 120.570 -1.248 0.000 2.509 152 I HA 0.208 4.383 4.170 0.008 0.000 0.293 152 I C -0.687 175.136 176.117 -0.489 0.000 1.020 152 I CA -0.625 60.231 61.300 -0.740 0.000 1.088 152 I CB 2.014 39.657 38.000 -0.596 0.000 1.267 152 I HN 0.434 nan 8.210 nan 0.000 0.430 153 D N 5.840 126.093 120.400 -0.246 0.000 2.502 153 D HA 0.368 5.012 4.640 0.008 0.000 0.301 153 D C -0.088 176.164 176.300 -0.079 0.000 1.202 153 D CA -0.155 53.718 54.000 -0.213 0.000 0.878 153 D CB 0.241 40.959 40.800 -0.137 0.000 1.062 153 D HN 0.597 nan 8.370 nan 0.000 0.499 154 Y N 0.938 121.247 120.300 0.015 0.000 2.862 154 Y HA -0.427 4.128 4.550 0.008 0.000 0.468 154 Y C 1.264 177.169 175.900 0.007 0.000 1.189 154 Y CA 1.306 59.421 58.100 0.025 0.000 2.575 154 Y CB -1.221 37.249 38.460 0.018 0.000 1.205 154 Y HN 0.460 nan 8.280 nan 0.000 0.623 155 D N -0.341 120.179 120.400 0.200 0.000 2.474 155 D HA 0.202 4.847 4.640 0.008 0.000 0.213 155 D C 0.102 176.429 176.300 0.045 0.000 1.120 155 D CA 0.715 54.769 54.000 0.091 0.000 0.836 155 D CB -0.114 40.728 40.800 0.069 0.000 1.019 155 D HN 0.357 nan 8.370 nan 0.000 0.507 156 C N 1.899 121.226 119.300 0.046 0.000 2.265 156 C HA 0.591 5.056 4.460 0.008 0.000 0.332 156 C C 0.110 175.065 174.990 -0.057 0.000 1.248 156 C CA -0.538 58.485 59.018 0.009 0.000 1.727 156 C CB -0.238 27.515 27.740 0.021 0.000 2.348 156 C HN 0.078 nan 8.230 nan 0.000 0.519 157 V N 7.602 127.469 119.914 -0.077 0.000 2.405 157 V HA 0.210 4.335 4.120 0.008 0.000 0.264 157 V C 0.645 176.602 176.094 -0.228 0.000 1.048 157 V CA 0.468 62.629 62.300 -0.231 0.000 0.966 157 V CB 1.067 32.635 31.823 -0.426 0.000 1.015 157 V HN 0.993 nan 8.190 nan 0.000 0.477 158 S N 6.356 121.944 115.700 -0.187 0.000 2.416 158 S HA 0.508 4.983 4.470 0.008 0.000 0.287 158 S C -0.323 174.228 174.600 -0.081 0.000 1.139 158 S CA -0.308 57.854 58.200 -0.063 0.000 1.058 158 S CB -0.046 63.130 63.200 -0.041 0.000 0.967 158 S HN 0.435 nan 8.310 nan 0.000 0.495 159 F N 1.854 121.945 119.950 0.235 0.000 2.412 159 F HA 0.274 4.805 4.527 0.006 0.000 0.348 159 F C 1.489 177.324 175.800 0.058 0.000 1.102 159 F CA -0.760 57.336 58.000 0.160 0.000 1.196 159 F CB 0.662 39.727 39.000 0.108 0.000 1.144 159 F HN 0.746 nan 8.300 nan 0.000 0.541 160 C N 1.131 120.517 119.300 0.144 0.000 4.154 160 C HA 0.413 4.878 4.460 0.008 0.000 0.359 160 C C -0.573 174.453 174.990 0.060 0.000 1.702 160 C CA -0.705 58.333 59.018 0.032 0.000 1.900 160 C CB -1.093 26.582 27.740 -0.109 0.000 3.051 160 C HN 0.726 nan 8.230 nan 0.000 0.670 161 Y N 1.450 121.674 120.300 -0.127 0.000 2.534 161 Y HA 0.729 5.284 4.550 0.008 0.000 0.345 161 Y C -1.027 174.897 175.900 0.041 0.000 1.031 161 Y CA -1.005 57.076 58.100 -0.032 0.000 1.022 161 Y CB 1.655 39.983 38.460 -0.219 0.000 1.292 161 Y HN 0.340 nan 8.280 nan 0.000 0.459 162 M N 5.271 124.542 119.600 -0.547 0.000 2.386 162 M HA 0.363 4.848 4.480 0.008 0.000 0.293 162 M C -2.106 173.808 176.300 -0.645 0.000 1.120 162 M CA -0.737 54.330 55.300 -0.389 0.000 0.909 162 M CB 1.414 33.848 32.600 -0.278 0.000 1.661 162 M HN 0.941 nan 8.290 nan 0.000 0.452 163 H N 1.905 120.738 119.070 -0.395 0.000 2.646 163 H HA 0.337 4.898 4.556 0.008 0.000 0.325 163 H C -0.684 174.494 175.328 -0.250 0.000 1.075 163 H CA 1.037 56.900 56.048 -0.309 0.000 1.421 163 H CB 0.706 30.310 29.762 -0.263 0.000 1.461 163 H HN 0.805 nan 8.280 nan 0.000 0.525 164 H N 2.888 121.543 119.070 -0.693 0.000 2.545 164 H HA 0.238 4.799 4.556 0.008 0.000 0.251 164 H C 0.206 175.319 175.328 -0.358 0.000 0.934 164 H CA 0.839 56.700 56.048 -0.310 0.000 1.116 164 H CB 0.526 30.247 29.762 -0.070 0.000 1.439 164 H HN 0.633 nan 8.280 nan 0.000 0.445 165 M N -1.096 118.280 119.600 -0.373 0.000 2.880 165 M HA 0.428 4.912 4.480 0.008 0.000 0.269 165 M C -1.777 174.593 176.300 0.117 0.000 1.248 165 M CA -0.847 54.371 55.300 -0.137 0.000 0.821 165 M CB 3.074 35.660 32.600 -0.022 0.000 1.650 165 M HN -0.006 nan 8.290 nan 0.000 0.479 166 E N 1.238 121.540 120.200 0.171 0.000 2.183 166 E HA 0.613 4.968 4.350 0.008 0.000 0.271 166 E C -1.766 174.873 176.600 0.065 0.000 0.919 166 E CA -0.773 55.787 56.400 0.265 0.000 0.781 166 E CB 1.748 31.648 29.700 0.332 0.000 1.140 166 E HN 0.575 nan 8.360 nan 0.000 0.402 167 L N 5.423 126.634 121.223 -0.020 0.000 2.416 167 L HA 0.343 4.688 4.340 0.008 0.000 0.262 167 L C -1.644 175.201 176.870 -0.041 0.000 1.093 167 L CA -2.385 52.405 54.840 -0.083 0.000 0.801 167 L CB 0.473 42.424 42.059 -0.180 0.000 1.191 167 L HN 0.593 nan 8.230 nan 0.000 0.459 168 P HA -0.112 nan 4.420 nan 0.000 0.219 168 P C 1.069 178.362 177.300 -0.012 0.000 1.146 168 P CA 1.234 64.329 63.100 -0.008 0.000 0.808 168 P CB 0.012 31.712 31.700 -0.001 0.000 0.779 169 T N -5.365 109.173 114.554 -0.027 0.000 3.113 169 T HA 0.278 4.633 4.350 0.008 0.000 0.256 169 T C 1.486 176.155 174.700 -0.051 0.000 1.131 169 T CA 0.535 62.616 62.100 -0.030 0.000 1.074 169 T CB -0.782 68.068 68.868 -0.029 0.000 0.944 169 T HN 0.246 nan 8.240 nan 0.000 0.516 170 G N 0.197 108.955 108.800 -0.071 0.000 2.130 170 G HA2 -0.135 3.830 3.960 0.008 0.000 0.216 170 G HA3 -0.135 3.830 3.960 0.008 0.000 0.216 170 G C -0.069 174.647 174.900 -0.306 0.000 0.999 170 G CA -0.056 44.985 45.100 -0.098 0.000 0.686 170 G HN 0.798 nan 8.290 nan 0.000 0.515 171 V N -0.093 119.618 119.914 -0.339 0.000 3.019 171 V HA 0.904 5.029 4.120 0.008 0.000 0.317 171 V C 0.068 175.909 176.094 -0.423 0.000 1.094 171 V CA -0.882 61.155 62.300 -0.439 0.000 1.000 171 V CB 1.786 33.509 31.823 -0.167 0.000 1.060 171 V HN 0.411 nan 8.190 nan 0.000 0.443 172 H N 2.387 121.540 119.070 0.138 0.000 2.670 172 H HA 0.902 5.463 4.556 0.008 0.000 0.361 172 H C -0.298 175.160 175.328 0.216 0.000 1.169 172 H CA -0.103 56.066 56.048 0.201 0.000 1.198 172 H CB 1.957 31.862 29.762 0.238 0.000 1.700 172 H HN 0.971 nan 8.280 nan 0.000 0.542 173 A N 0.680 123.762 122.820 0.438 0.000 2.572 173 A HA 0.809 5.134 4.320 0.008 0.000 0.295 173 A C -0.518 177.379 177.584 0.522 0.000 1.072 173 A CA 0.021 52.316 52.037 0.429 0.000 0.691 173 A CB 1.728 20.743 19.000 0.025 0.000 1.291 173 A HN 0.943 nan 8.150 nan 0.000 0.404 174 G N -0.771 108.330 108.800 0.501 0.000 2.494 174 G HA2 0.809 4.774 3.960 0.008 0.000 0.308 174 G HA3 0.809 4.774 3.960 0.008 0.000 0.308 174 G C -0.574 174.089 174.900 -0.396 0.000 1.263 174 G CA 0.550 45.554 45.100 -0.159 0.000 0.840 174 G HN 1.953 nan 8.290 nan 0.000 0.479 175 T N -1.879 112.296 114.554 -0.631 0.000 2.841 175 T HA 0.644 4.998 4.350 0.008 0.000 0.296 175 T C -0.524 173.933 174.700 -0.404 0.000 1.166 175 T CA 0.111 61.812 62.100 -0.665 0.000 1.007 175 T CB 1.913 70.220 68.868 -0.935 0.000 1.253 175 T HN 0.884 nan 8.240 nan 0.000 0.511 176 D N 0.593 120.657 120.400 -0.560 0.000 2.356 176 D HA 0.154 4.798 4.640 0.008 0.000 0.258 176 D C 0.932 177.025 176.300 -0.346 0.000 1.279 176 D CA -0.847 52.971 54.000 -0.303 0.000 1.016 176 D CB 0.142 40.759 40.800 -0.304 0.000 1.107 176 D HN 0.286 nan 8.370 nan 0.000 0.544 177 L N -0.603 120.372 121.223 -0.413 0.000 2.629 177 L HA 0.148 4.493 4.340 0.008 0.000 0.230 177 L C 0.899 177.458 176.870 -0.518 0.000 1.151 177 L CA 0.813 55.195 54.840 -0.763 0.000 0.924 177 L CB -1.298 39.706 42.059 -1.760 0.000 1.137 177 L HN 0.509 nan 8.230 nan 0.000 0.457 178 E N -0.918 119.133 120.200 -0.248 0.000 2.501 178 E HA 0.221 4.576 4.350 0.008 0.000 0.201 178 E C 1.332 177.851 176.600 -0.136 0.000 1.016 178 E CA 0.407 56.749 56.400 -0.098 0.000 0.920 178 E CB 0.529 30.206 29.700 -0.038 0.000 1.023 178 E HN 0.417 nan 8.360 nan 0.000 0.474 179 G N 2.150 110.814 108.800 -0.227 0.000 2.179 179 G HA2 -0.333 3.631 3.960 0.008 0.000 0.260 179 G HA3 -0.333 3.631 3.960 0.008 0.000 0.260 179 G C 0.196 174.908 174.900 -0.314 0.000 0.977 179 G CA 0.168 45.114 45.100 -0.258 0.000 0.641 179 G HN 0.157 nan 8.290 nan 0.000 0.533 180 K N 0.146 120.372 120.400 -0.289 0.000 2.339 180 K HA 0.473 4.798 4.320 0.008 0.000 0.286 180 K C 0.345 176.716 176.600 -0.382 0.000 1.050 180 K CA -0.595 55.537 56.287 -0.258 0.000 0.956 180 K CB 0.361 32.730 32.500 -0.218 0.000 0.990 180 K HN 0.128 nan 8.250 nan 0.000 0.475 181 F N 2.149 121.926 119.950 -0.288 0.000 2.545 181 F HA -0.024 4.508 4.527 0.009 0.000 0.348 181 F C 0.465 176.116 175.800 -0.248 0.000 1.163 181 F CA 0.357 58.219 58.000 -0.230 0.000 1.331 181 F CB 0.323 39.265 39.000 -0.096 0.000 1.138 181 F HN 0.383 nan 8.300 nan 0.000 0.602 182 Y N 1.657 122.116 120.300 0.265 0.000 2.336 182 Y HA 0.479 5.034 4.550 0.007 0.000 0.335 182 Y C 0.774 176.807 175.900 0.222 0.000 1.046 182 Y CA 0.031 58.266 58.100 0.226 0.000 1.198 182 Y CB 0.696 39.360 38.460 0.339 0.000 1.182 182 Y HN 0.839 nan 8.280 nan 0.000 0.502 183 G N 4.035 112.777 108.800 -0.096 0.000 2.725 183 G HA2 -0.170 3.795 3.960 0.008 0.000 0.220 183 G HA3 -0.170 3.795 3.960 0.008 0.000 0.220 183 G C -2.704 171.892 174.900 -0.507 0.000 1.357 183 G CA -1.033 43.802 45.100 -0.443 0.000 0.866 183 G HN 0.504 nan 8.290 nan 0.000 0.548 184 P HA 0.459 nan 4.420 nan 0.000 0.227 184 P C -0.539 176.308 177.300 -0.755 0.000 1.801 184 P CA -0.207 62.512 63.100 -0.636 0.000 0.971 184 P CB -0.442 30.952 31.700 -0.511 0.000 1.653 185 F N 0.411 120.195 119.950 -0.276 0.000 2.425 185 F HA 0.464 4.996 4.527 0.008 0.000 0.331 185 F C 0.908 176.128 175.800 -0.968 0.000 1.085 185 F CA -1.519 56.156 58.000 -0.542 0.000 1.028 185 F CB 1.300 39.999 39.000 -0.500 0.000 1.177 185 F HN -0.203 nan 8.300 nan 0.000 0.487 186 V N -1.325 118.270 119.914 -0.531 0.000 2.864 186 V HA 0.546 4.670 4.120 0.008 0.000 0.314 186 V C -0.620 175.277 176.094 -0.329 0.000 1.073 186 V CA -1.066 60.972 62.300 -0.437 0.000 0.956 186 V CB 1.925 33.660 31.823 -0.146 0.000 1.023 186 V HN 0.723 nan 8.190 nan 0.000 0.435 187 D N 1.542 121.926 120.400 -0.027 0.000 2.845 187 D HA 0.431 5.076 4.640 0.008 0.000 0.235 187 D C 0.378 176.784 176.300 0.176 0.000 1.158 187 D CA 0.235 54.341 54.000 0.176 0.000 0.990 187 D CB -0.191 40.851 40.800 0.404 0.000 1.094 187 D HN 1.024 nan 8.370 nan 0.000 0.486 188 R N 0.248 120.786 120.500 0.063 0.000 2.744 188 R HA 0.504 4.848 4.340 0.008 0.000 0.279 188 R C -0.621 175.678 176.300 -0.001 0.000 0.977 188 R CA -0.984 55.145 56.100 0.048 0.000 0.906 188 R CB 0.726 31.052 30.300 0.044 0.000 1.197 188 R HN 0.340 nan 8.270 nan 0.000 0.463 189 Q N 2.294 122.088 119.800 -0.010 0.000 2.423 189 Q HA 0.280 4.625 4.340 0.008 0.000 0.235 189 Q C -0.225 175.770 176.000 -0.008 0.000 1.100 189 Q CA 0.309 56.102 55.803 -0.016 0.000 0.908 189 Q CB 0.659 29.385 28.738 -0.019 0.000 1.312 189 Q HN 0.941 nan 8.270 nan 0.000 0.497 190 T N -1.186 113.366 114.554 -0.005 0.000 2.644 190 T HA 0.614 4.969 4.350 0.008 0.000 0.253 190 T C 0.518 175.221 174.700 0.006 0.000 0.910 190 T CA 0.007 62.107 62.100 0.001 0.000 1.066 190 T CB 0.914 69.783 68.868 0.002 0.000 1.484 190 T HN 0.298 nan 8.240 nan 0.000 0.560 191 A N 0.394 123.221 122.820 0.011 0.000 2.337 191 A HA 0.266 4.591 4.320 0.008 0.000 0.227 191 A C 1.048 178.651 177.584 0.032 0.000 1.259 191 A CA -0.416 51.631 52.037 0.017 0.000 0.870 191 A CB -1.175 17.833 19.000 0.014 0.000 0.927 191 A HN 0.789 nan 8.150 nan 0.000 0.497 192 Q N -0.343 119.484 119.800 0.044 0.000 2.349 192 Q HA 0.467 4.812 4.340 0.008 0.000 0.287 192 Q C -0.144 175.920 176.000 0.106 0.000 1.044 192 Q CA 0.509 56.369 55.803 0.096 0.000 0.918 192 Q CB 0.409 29.236 28.738 0.148 0.000 1.242 192 Q HN 0.385 nan 8.270 nan 0.000 0.405 193 A N 1.520 124.435 122.820 0.159 0.000 2.539 193 A HA 0.716 5.041 4.320 0.008 0.000 0.296 193 A C -0.868 176.860 177.584 0.241 0.000 1.073 193 A CA -0.501 51.615 52.037 0.132 0.000 0.700 193 A CB 1.608 20.655 19.000 0.078 0.000 1.296 193 A HN 0.992 nan 8.150 nan 0.000 0.405 194 A N 0.883 123.810 122.820 0.180 0.000 2.546 194 A HA 0.500 4.825 4.320 0.008 0.000 0.243 194 A C 1.031 178.731 177.584 0.194 0.000 1.063 194 A CA 0.582 52.773 52.037 0.256 0.000 0.757 194 A CB -0.445 18.633 19.000 0.130 0.000 0.991 194 A HN 2.065 nan 8.150 nan 0.000 0.503 195 G N 1.299 110.226 108.800 0.211 0.000 2.716 195 G HA2 0.408 4.372 3.960 0.008 0.000 0.251 195 G HA3 0.408 4.372 3.960 0.008 0.000 0.251 195 G C 0.515 175.468 174.900 0.090 0.000 1.224 195 G CA 0.347 45.520 45.100 0.121 0.000 0.891 195 G HN 1.337 nan 8.290 nan 0.000 0.561 196 T N -0.654 113.934 114.554 0.057 0.000 2.779 196 T HA 0.299 4.654 4.350 0.008 0.000 0.296 196 T C 0.016 174.731 174.700 0.026 0.000 0.938 196 T CA -0.657 61.465 62.100 0.037 0.000 1.119 196 T CB 1.429 70.313 68.868 0.027 0.000 0.891 196 T HN 0.391 nan 8.240 nan 0.000 0.526 197 D N 1.992 122.401 120.400 0.015 0.000 2.384 197 D HA 0.456 5.101 4.640 0.008 0.000 0.244 197 D C 0.369 176.658 176.300 -0.018 0.000 1.251 197 D CA 0.100 54.096 54.000 -0.007 0.000 0.961 197 D CB 1.065 41.854 40.800 -0.017 0.000 1.116 197 D HN 0.903 nan 8.370 nan 0.000 0.484 198 T N -2.886 111.641 114.554 -0.045 0.000 2.894 198 T HA 0.467 4.822 4.350 0.008 0.000 0.309 198 T C -0.529 174.092 174.700 -0.132 0.000 1.208 198 T CA -0.946 61.120 62.100 -0.056 0.000 1.016 198 T CB 1.094 69.948 68.868 -0.023 0.000 1.192 198 T HN 0.150 nan 8.240 nan 0.000 0.491 199 T N 2.343 116.754 114.554 -0.239 0.000 2.884 199 T HA 0.392 4.747 4.350 0.008 0.000 0.298 199 T C 0.579 175.034 174.700 -0.408 0.000 0.998 199 T CA -0.459 61.378 62.100 -0.438 0.000 1.124 199 T CB 0.018 68.353 68.868 -0.888 0.000 0.931 199 T HN 0.567 nan 8.240 nan 0.000 0.531 200 I N 3.997 124.384 120.570 -0.304 0.000 2.278 200 I HA 0.037 4.212 4.170 0.008 0.000 0.300 200 I C 1.803 177.815 176.117 -0.175 0.000 1.174 200 I CA -0.297 60.885 61.300 -0.196 0.000 1.347 200 I CB -0.395 37.516 38.000 -0.148 0.000 1.473 200 I HN 0.761 nan 8.210 nan 0.000 0.595 201 T N 4.278 118.776 114.554 -0.093 0.000 2.565 201 T HA -0.289 4.065 4.350 0.008 0.000 0.265 201 T C 1.874 176.582 174.700 0.013 0.000 1.082 201 T CA 1.582 63.744 62.100 0.102 0.000 1.173 201 T CB -0.239 68.808 68.868 0.298 0.000 0.864 201 T HN 0.515 nan 8.240 nan 0.000 0.425 202 L N 2.101 123.244 121.223 -0.132 0.000 2.034 202 L HA -0.209 4.136 4.340 0.008 0.000 0.217 202 L C 1.918 178.752 176.870 -0.060 0.000 1.077 202 L CA 1.951 56.688 54.840 -0.172 0.000 0.769 202 L CB -1.095 40.721 42.059 -0.404 0.000 0.890 202 L HN 0.158 nan 8.230 nan 0.000 0.435 203 N N -0.973 117.687 118.700 -0.066 0.000 2.188 203 N HA -0.117 4.627 4.740 0.008 0.000 0.184 203 N C 1.879 177.404 175.510 0.025 0.000 1.018 203 N CA 1.524 54.559 53.050 -0.025 0.000 0.858 203 N CB -0.518 37.933 38.487 -0.060 0.000 0.989 203 N HN 0.293 nan 8.380 nan 0.000 0.426 204 V N 1.418 121.343 119.914 0.018 0.000 2.295 204 V HA -0.167 3.958 4.120 0.008 0.000 0.246 204 V C 2.326 178.507 176.094 0.146 0.000 1.049 204 V CA 1.176 63.529 62.300 0.089 0.000 1.024 204 V CB -0.547 31.354 31.823 0.130 0.000 0.648 204 V HN 0.251 nan 8.190 nan 0.000 0.447 205 L N 0.105 121.392 121.223 0.106 0.000 2.012 205 L HA -0.221 4.124 4.340 0.008 0.000 0.210 205 L C 2.742 179.734 176.870 0.203 0.000 1.073 205 L CA 1.803 56.706 54.840 0.105 0.000 0.748 205 L CB -0.845 41.273 42.059 0.099 0.000 0.891 205 L HN 0.382 nan 8.230 nan 0.000 0.431 206 A N -1.005 121.912 122.820 0.161 0.000 1.933 206 A HA -0.276 4.049 4.320 0.008 0.000 0.218 206 A C 1.983 179.629 177.584 0.103 0.000 1.175 206 A CA 1.607 53.724 52.037 0.135 0.000 0.628 206 A CB -0.966 18.060 19.000 0.043 0.000 0.814 206 A HN 0.632 nan 8.150 nan 0.000 0.444 207 W N 0.652 121.879 121.300 -0.123 0.000 2.379 207 W HA -0.100 4.565 4.660 0.008 0.000 0.307 207 W C 1.823 178.222 176.519 -0.201 0.000 1.200 207 W CA 1.644 58.858 57.345 -0.218 0.000 1.297 207 W CB -0.391 28.966 29.460 -0.172 0.000 1.140 207 W HN 0.249 nan 8.180 nan 0.000 0.507 208 L N -0.636 120.494 121.223 -0.155 0.000 2.043 208 L HA -0.308 4.037 4.340 0.008 0.000 0.212 208 L C 2.294 178.974 176.870 -0.317 0.000 1.075 208 L CA 1.630 56.209 54.840 -0.436 0.000 0.752 208 L CB -1.265 40.525 42.059 -0.448 0.000 0.891 208 L HN 0.023 nan 8.230 nan 0.000 0.432 209 Y N -0.310 119.888 120.300 -0.170 0.000 2.352 209 Y HA -0.165 4.390 4.550 0.008 0.000 0.292 209 Y C 2.578 178.353 175.900 -0.208 0.000 1.136 209 Y CA 0.976 58.993 58.100 -0.138 0.000 1.227 209 Y CB -0.474 37.920 38.460 -0.110 0.000 0.991 209 Y HN 0.137 nan 8.280 nan 0.000 0.545 210 A N -0.145 122.556 122.820 -0.199 0.000 1.930 210 A HA -0.060 4.265 4.320 0.008 0.000 0.217 210 A C 2.408 179.799 177.584 -0.320 0.000 1.175 210 A CA 1.473 53.308 52.037 -0.337 0.000 0.627 210 A CB -1.049 17.551 19.000 -0.668 0.000 0.815 210 A HN 0.378 nan 8.150 nan 0.000 0.443 211 A N -0.404 122.153 122.820 -0.437 0.000 1.841 211 A HA 0.008 4.333 4.320 0.008 0.000 0.214 211 A C 2.196 179.712 177.584 -0.114 0.000 1.195 211 A CA 1.697 53.544 52.037 -0.316 0.000 0.611 211 A CB -1.202 17.558 19.000 -0.399 0.000 0.835 211 A HN 0.375 nan 8.150 nan 0.000 0.443 212 V N 0.829 120.711 119.914 -0.052 0.000 2.233 212 V HA -0.358 3.767 4.120 0.008 0.000 0.252 212 V C 2.384 178.435 176.094 -0.072 0.000 1.063 212 V CA 2.441 64.690 62.300 -0.085 0.000 1.032 212 V CB -0.783 30.984 31.823 -0.094 0.000 0.645 212 V HN 0.610 nan 8.190 nan 0.000 0.446 213 I N 0.383 120.924 120.570 -0.048 0.000 2.761 213 I HA -0.209 3.966 4.170 0.008 0.000 0.266 213 I C 1.293 177.388 176.117 -0.036 0.000 1.239 213 I CA 1.313 62.593 61.300 -0.033 0.000 1.451 213 I CB -0.485 37.500 38.000 -0.025 0.000 1.096 213 I HN 0.425 nan 8.210 nan 0.000 0.465 214 N N 0.444 119.114 118.700 -0.050 0.000 2.282 214 N HA 0.148 4.892 4.740 0.008 0.000 0.240 214 N C 1.220 176.715 175.510 -0.026 0.000 1.182 214 N CA 0.780 53.811 53.050 -0.031 0.000 0.874 214 N CB 1.391 39.861 38.487 -0.028 0.000 1.126 214 N HN 0.400 nan 8.380 nan 0.000 0.516 215 G N 1.047 109.822 108.800 -0.042 0.000 2.212 215 G HA2 -0.240 3.725 3.960 0.008 0.000 0.266 215 G HA3 -0.240 3.725 3.960 0.008 0.000 0.266 215 G C -0.287 174.600 174.900 -0.022 0.000 0.978 215 G CA 0.082 45.161 45.100 -0.036 0.000 0.632 215 G HN 0.310 nan 8.290 nan 0.000 0.537 216 D N 0.359 120.755 120.400 -0.007 0.000 2.435 216 D HA 0.367 5.012 4.640 0.008 0.000 0.230 216 D C 1.281 177.474 176.300 -0.179 0.000 1.215 216 D CA 0.012 54.047 54.000 0.059 0.000 0.947 216 D CB 0.747 41.631 40.800 0.140 0.000 1.048 216 D HN 0.593 nan 8.370 nan 0.000 0.512 217 R N 2.780 123.073 120.500 -0.346 0.000 2.549 217 R HA 0.031 4.376 4.340 0.008 0.000 0.344 217 R C 1.398 177.190 176.300 -0.847 0.000 0.979 217 R CA -0.430 55.224 56.100 -0.743 0.000 1.140 217 R CB 0.020 30.094 30.300 -0.377 0.000 1.377 217 R HN 0.451 nan 8.270 nan 0.000 0.541 218 W N 1.187 122.162 121.300 -0.542 0.000 2.392 218 W HA -0.146 4.519 4.660 0.008 0.000 0.279 218 W C 0.572 176.912 176.519 -0.299 0.000 1.225 218 W CA 0.371 57.527 57.345 -0.315 0.000 1.233 218 W CB -0.850 28.538 29.460 -0.120 0.000 1.122 218 W HN 0.078 nan 8.180 nan 0.000 0.561 219 F N 0.572 119.985 119.950 -0.895 0.000 2.699 219 F HA 0.278 4.810 4.527 0.008 0.000 0.298 219 F C 1.380 176.986 175.800 -0.324 0.000 1.154 219 F CA -0.590 56.929 58.000 -0.801 0.000 1.457 219 F CB -1.540 36.760 39.000 -1.167 0.000 1.106 219 F HN -0.309 nan 8.300 nan 0.000 0.585 220 L N 1.244 122.117 121.223 -0.583 0.000 2.456 220 L HA 0.050 4.395 4.340 0.008 0.000 0.266 220 L C 0.193 177.004 176.870 -0.097 0.000 1.258 220 L CA 0.248 54.919 54.840 -0.282 0.000 0.823 220 L CB 0.072 41.914 42.059 -0.361 0.000 1.100 220 L HN 0.318 nan 8.230 nan 0.000 0.531 221 N N -0.983 117.677 118.700 -0.065 0.000 2.636 221 N HA 0.156 4.901 4.740 0.008 0.000 0.261 221 N C -0.241 175.231 175.510 -0.063 0.000 1.195 221 N CA -0.584 52.465 53.050 -0.001 0.000 0.902 221 N CB 1.559 40.105 38.487 0.097 0.000 1.627 221 N HN 0.543 nan 8.380 nan 0.000 0.491 222 R N 0.872 121.264 120.500 -0.180 0.000 2.223 222 R HA 0.240 4.584 4.340 0.008 0.000 0.198 222 R C 0.302 176.466 176.300 -0.227 0.000 0.984 222 R CA 0.225 56.173 56.100 -0.253 0.000 1.018 222 R CB -0.207 29.869 30.300 -0.375 0.000 0.945 222 R HN 0.183 nan 8.270 nan 0.000 0.479 223 F N 1.635 121.583 119.950 -0.003 0.000 2.532 223 F HA 0.170 4.702 4.527 0.008 0.000 0.323 223 F C 1.280 177.081 175.800 0.003 0.000 1.234 223 F CA 0.410 58.412 58.000 0.004 0.000 1.323 223 F CB 0.519 39.527 39.000 0.012 0.000 1.183 223 F HN -0.091 nan 8.300 nan 0.000 0.589 224 T N -1.339 113.360 114.554 0.242 0.000 2.645 224 T HA 0.667 5.021 4.350 0.008 0.000 0.273 224 T C -0.919 173.854 174.700 0.121 0.000 0.960 224 T CA -0.269 61.910 62.100 0.131 0.000 1.051 224 T CB 1.681 70.600 68.868 0.084 0.000 1.366 224 T HN 0.770 nan 8.240 nan 0.000 0.536 225 T N 0.325 114.930 114.554 0.085 0.000 2.775 225 T HA 0.546 4.901 4.350 0.008 0.000 0.320 225 T C -1.207 173.538 174.700 0.077 0.000 1.597 225 T CA -0.150 62.001 62.100 0.086 0.000 1.022 225 T CB 1.024 69.960 68.868 0.114 0.000 1.485 225 T HN 1.045 nan 8.240 nan 0.000 0.494 226 T N 1.511 116.115 114.554 0.082 0.000 2.928 226 T HA 0.487 4.842 4.350 0.008 0.000 0.284 226 T C 1.766 176.532 174.700 0.110 0.000 1.008 226 T CA -0.393 61.752 62.100 0.076 0.000 1.057 226 T CB 0.966 69.871 68.868 0.061 0.000 1.018 226 T HN 0.692 nan 8.240 nan 0.000 0.493 227 L N 1.115 122.398 121.223 0.100 0.000 2.191 227 L HA 0.095 4.440 4.340 0.008 0.000 0.212 227 L C 2.104 179.076 176.870 0.170 0.000 1.103 227 L CA 1.725 56.654 54.840 0.149 0.000 0.769 227 L CB -1.706 40.417 42.059 0.107 0.000 0.908 227 L HN 0.773 nan 8.230 nan 0.000 0.438 228 N N 0.370 119.135 118.700 0.108 0.000 2.069 228 N HA -0.252 4.492 4.740 0.008 0.000 0.191 228 N C 1.556 177.115 175.510 0.082 0.000 1.031 228 N CA 1.994 55.094 53.050 0.083 0.000 0.852 228 N CB -0.263 38.257 38.487 0.053 0.000 1.018 228 N HN 0.482 nan 8.380 nan 0.000 0.423 229 D N -0.658 119.796 120.400 0.090 0.000 2.117 229 D HA -0.142 4.503 4.640 0.008 0.000 0.198 229 D C 1.604 177.954 176.300 0.083 0.000 0.982 229 D CA 0.673 54.715 54.000 0.069 0.000 0.828 229 D CB -0.535 40.305 40.800 0.068 0.000 0.967 229 D HN 0.363 nan 8.370 nan 0.000 0.464 230 F N 2.206 122.168 119.950 0.020 0.000 2.102 230 F HA -0.162 4.369 4.527 0.008 0.000 0.298 230 F C 1.820 177.642 175.800 0.036 0.000 1.105 230 F CA 1.168 59.181 58.000 0.022 0.000 1.239 230 F CB -0.273 38.744 39.000 0.029 0.000 0.991 230 F HN -0.179 nan 8.300 nan 0.000 0.474 231 N N 0.921 119.646 118.700 0.041 0.000 2.272 231 N HA -0.158 4.586 4.740 0.008 0.000 0.185 231 N C 1.953 177.396 175.510 -0.111 0.000 1.014 231 N CA 1.354 54.381 53.050 -0.039 0.000 0.870 231 N CB -0.484 38.065 38.487 0.103 0.000 0.975 231 N HN 0.394 nan 8.380 nan 0.000 0.433 232 L N -0.118 121.051 121.223 -0.090 0.000 2.093 232 L HA -0.097 4.248 4.340 0.008 0.000 0.208 232 L C 2.087 178.877 176.870 -0.133 0.000 1.085 232 L CA 0.635 55.424 54.840 -0.085 0.000 0.755 232 L CB -0.353 41.675 42.059 -0.051 0.000 0.904 232 L HN -0.026 nan 8.230 nan 0.000 0.435 233 V N 0.068 119.860 119.914 -0.204 0.000 2.270 233 V HA -0.265 3.860 4.120 0.008 0.000 0.245 233 V C 2.823 178.811 176.094 -0.177 0.000 1.043 233 V CA 1.703 63.903 62.300 -0.168 0.000 1.014 233 V CB -1.107 30.564 31.823 -0.253 0.000 0.645 233 V HN 0.457 nan 8.190 nan 0.000 0.447 234 A N -0.136 122.403 122.820 -0.468 0.000 1.915 234 A HA -0.394 3.931 4.320 0.008 0.000 0.220 234 A C 2.261 179.822 177.584 -0.039 0.000 1.198 234 A CA 2.948 54.822 52.037 -0.272 0.000 0.647 234 A CB -0.703 18.160 19.000 -0.228 0.000 0.825 234 A HN 0.516 nan 8.150 nan 0.000 0.456 235 M N -0.113 119.444 119.600 -0.073 0.000 2.108 235 M HA -0.218 4.267 4.480 0.008 0.000 0.257 235 M C 2.281 178.526 176.300 -0.092 0.000 1.071 235 M CA 3.006 58.277 55.300 -0.048 0.000 1.093 235 M CB -0.355 32.209 32.600 -0.059 0.000 1.345 235 M HN 0.430 nan 8.290 nan 0.000 0.403 236 K N -1.568 118.716 120.400 -0.193 0.000 2.365 236 K HA -0.082 4.243 4.320 0.008 0.000 0.199 236 K C 0.912 177.168 176.600 -0.574 0.000 1.045 236 K CA 1.405 57.449 56.287 -0.406 0.000 0.962 236 K CB -1.037 31.119 32.500 -0.573 0.000 0.759 236 K HN 0.711 nan 8.250 nan 0.000 0.469 237 Y N -0.295 119.974 120.300 -0.052 0.000 2.612 237 Y HA 0.250 4.805 4.550 0.008 0.000 0.250 237 Y C 0.590 176.578 175.900 0.147 0.000 1.175 237 Y CA -1.028 57.070 58.100 -0.002 0.000 1.205 237 Y CB 0.191 38.572 38.460 -0.132 0.000 1.201 237 Y HN 0.409 nan 8.280 nan 0.000 0.532 238 N N 0.680 119.492 118.700 0.187 0.000 2.727 238 N HA -0.281 4.464 4.740 0.008 0.000 0.251 238 N C -1.417 174.256 175.510 0.272 0.000 1.040 238 N CA 0.602 53.754 53.050 0.171 0.000 0.712 238 N CB -1.599 36.954 38.487 0.111 0.000 0.912 238 N HN 0.526 nan 8.380 nan 0.000 0.545 239 Y N -0.062 120.267 120.300 0.050 0.000 2.487 239 Y HA 0.361 4.916 4.550 0.008 0.000 0.337 239 Y C 0.993 176.932 175.900 0.064 0.000 1.076 239 Y CA -1.112 57.024 58.100 0.060 0.000 1.115 239 Y CB 1.143 39.652 38.460 0.081 0.000 1.235 239 Y HN 0.077 nan 8.280 nan 0.000 0.468 240 E N 3.822 124.120 120.200 0.163 0.000 2.398 240 E HA 0.084 4.438 4.350 0.008 0.000 0.263 240 E C -2.418 174.330 176.600 0.246 0.000 1.046 240 E CA -1.771 54.724 56.400 0.159 0.000 0.908 240 E CB 0.185 29.955 29.700 0.118 0.000 0.963 240 E HN 0.242 nan 8.360 nan 0.000 0.431 241 P HA -0.088 nan 4.420 nan 0.000 0.265 241 P C -0.754 176.743 177.300 0.329 0.000 1.187 241 P CA 0.105 63.343 63.100 0.231 0.000 0.766 241 P CB 0.357 32.144 31.700 0.145 0.000 0.820 242 L N 4.109 125.564 121.223 0.386 0.000 2.326 242 L HA 0.500 4.844 4.340 0.008 0.000 0.278 242 L C 0.220 177.189 176.870 0.165 0.000 1.092 242 L CA 0.381 55.442 54.840 0.369 0.000 0.810 242 L CB 0.642 42.867 42.059 0.278 0.000 1.153 242 L HN 0.458 nan 8.230 nan 0.000 0.439 243 T N 0.600 115.137 114.554 -0.028 0.000 2.940 243 T HA 0.294 4.649 4.350 0.008 0.000 0.288 243 T C 0.563 175.209 174.700 -0.090 0.000 1.045 243 T CA -0.428 61.586 62.100 -0.144 0.000 1.018 243 T CB 1.355 70.014 68.868 -0.348 0.000 1.151 243 T HN 0.588 nan 8.240 nan 0.000 0.529 244 Q N 0.342 120.106 119.800 -0.061 0.000 2.181 244 Q HA -0.133 4.212 4.340 0.008 0.000 0.205 244 Q C 1.410 177.396 176.000 -0.023 0.000 0.980 244 Q CA 2.053 57.842 55.803 -0.024 0.000 0.862 244 Q CB -0.817 27.912 28.738 -0.015 0.000 0.905 244 Q HN 0.748 nan 8.270 nan 0.000 0.429 245 D N -1.050 119.307 120.400 -0.071 0.000 2.117 245 D HA -0.150 4.494 4.640 0.008 0.000 0.197 245 D C 1.653 177.993 176.300 0.066 0.000 0.987 245 D CA 1.478 55.460 54.000 -0.029 0.000 0.829 245 D CB -0.349 40.412 40.800 -0.064 0.000 0.961 245 D HN 0.594 nan 8.370 nan 0.000 0.460 246 H N -0.261 118.825 119.070 0.026 0.000 2.353 246 H HA -0.052 4.509 4.556 0.008 0.000 0.300 246 H C 2.244 177.576 175.328 0.007 0.000 1.090 246 H CA 0.727 56.789 56.048 0.023 0.000 1.327 246 H CB 0.117 29.900 29.762 0.036 0.000 1.383 246 H HN -0.054 nan 8.280 nan 0.000 0.508 247 V N 1.341 121.326 119.914 0.119 0.000 2.332 247 V HA -0.276 3.849 4.120 0.008 0.000 0.248 247 V C 1.678 177.790 176.094 0.030 0.000 1.055 247 V CA 2.083 64.416 62.300 0.055 0.000 1.038 247 V CB -0.347 31.494 31.823 0.031 0.000 0.651 247 V HN 0.467 nan 8.190 nan 0.000 0.450 248 D N -0.201 120.219 120.400 0.032 0.000 2.117 248 D HA -0.102 4.543 4.640 0.008 0.000 0.198 248 D C 2.030 178.338 176.300 0.014 0.000 0.982 248 D CA 1.162 55.173 54.000 0.018 0.000 0.828 248 D CB -0.281 40.531 40.800 0.019 0.000 0.967 248 D HN 0.393 nan 8.370 nan 0.000 0.464 249 I N 0.322 120.915 120.570 0.038 0.000 2.264 249 I HA -0.225 3.950 4.170 0.008 0.000 0.248 249 I C 1.746 177.851 176.117 -0.020 0.000 1.111 249 I CA 0.824 62.142 61.300 0.031 0.000 1.382 249 I CB -0.003 38.036 38.000 0.066 0.000 1.060 249 I HN -0.023 nan 8.210 nan 0.000 0.418 250 L N 0.182 121.380 121.223 -0.042 0.000 2.627 250 L HA 0.076 4.421 4.340 0.008 0.000 0.233 250 L C 2.264 179.017 176.870 -0.195 0.000 1.144 250 L CA 0.144 54.896 54.840 -0.147 0.000 0.892 250 L CB -0.655 41.333 42.059 -0.119 0.000 1.039 250 L HN 0.232 nan 8.230 nan 0.000 0.442 251 G N 1.320 110.057 108.800 -0.105 0.000 2.453 251 G HA2 -0.177 3.788 3.960 0.008 0.000 0.215 251 G HA3 -0.177 3.788 3.960 0.008 0.000 0.215 251 G C -0.641 174.187 174.900 -0.120 0.000 1.201 251 G CA 0.604 45.651 45.100 -0.089 0.000 0.784 251 G HN 0.284 nan 8.290 nan 0.000 0.545 252 P HA -0.083 nan 4.420 nan 0.000 0.216 252 P C 2.024 179.228 177.300 -0.160 0.000 1.153 252 P CA 0.825 63.861 63.100 -0.106 0.000 0.858 252 P CB -0.130 31.520 31.700 -0.084 0.000 0.789 253 L N -0.823 120.235 121.223 -0.275 0.000 2.141 253 L HA -0.141 4.204 4.340 0.008 0.000 0.209 253 L C 2.479 179.093 176.870 -0.426 0.000 1.094 253 L CA 1.871 56.464 54.840 -0.412 0.000 0.763 253 L CB -0.937 40.704 42.059 -0.697 0.000 0.908 253 L HN 0.115 nan 8.230 nan 0.000 0.437 254 S N -0.514 114.945 115.700 -0.402 0.000 2.436 254 S HA -0.008 4.467 4.470 0.008 0.000 0.228 254 S C 2.117 176.715 174.600 -0.005 0.000 1.014 254 S CA 0.491 58.649 58.200 -0.070 0.000 0.950 254 S CB -0.173 63.032 63.200 0.008 0.000 0.784 254 S HN 0.303 nan 8.310 nan 0.000 0.504 255 A N 2.859 125.646 122.820 -0.056 0.000 1.845 255 A HA -0.194 4.130 4.320 0.008 0.000 0.215 255 A C 2.422 179.995 177.584 -0.018 0.000 1.195 255 A CA 1.791 53.811 52.037 -0.029 0.000 0.616 255 A CB -1.180 17.796 19.000 -0.039 0.000 0.832 255 A HN 0.786 nan 8.150 nan 0.000 0.443 256 Q N -0.176 119.604 119.800 -0.033 0.000 2.291 256 Q HA -0.123 4.221 4.340 0.008 0.000 0.205 256 Q C 1.456 177.458 176.000 0.003 0.000 0.970 256 Q CA 2.037 57.828 55.803 -0.020 0.000 0.876 256 Q CB -0.546 28.172 28.738 -0.034 0.000 0.935 256 Q HN 0.634 nan 8.270 nan 0.000 0.455 257 T N -4.929 109.645 114.554 0.034 0.000 3.022 257 T HA 0.375 4.730 4.350 0.008 0.000 0.250 257 T C 1.429 176.156 174.700 0.044 0.000 1.060 257 T CA 0.270 62.405 62.100 0.058 0.000 1.013 257 T CB 0.491 69.445 68.868 0.143 0.000 0.982 257 T HN 0.540 nan 8.240 nan 0.000 0.508 258 G N 2.780 111.605 108.800 0.042 0.000 2.196 258 G HA2 -0.251 3.714 3.960 0.008 0.000 0.268 258 G HA3 -0.251 3.714 3.960 0.008 0.000 0.268 258 G C 0.197 175.122 174.900 0.041 0.000 0.975 258 G CA 0.377 45.494 45.100 0.028 0.000 0.648 258 G HN 0.946 nan 8.290 nan 0.000 0.538 259 I N -1.131 119.490 120.570 0.085 0.000 2.297 259 I HA 0.745 4.919 4.170 0.008 0.000 0.291 259 I C 0.750 176.944 176.117 0.130 0.000 1.033 259 I CA -0.621 60.721 61.300 0.071 0.000 1.253 259 I CB 0.899 38.901 38.000 0.004 0.000 1.396 259 I HN 0.289 nan 8.210 nan 0.000 0.476 260 A N 5.547 128.411 122.820 0.073 0.000 2.555 260 A HA 0.176 4.501 4.320 0.008 0.000 0.233 260 A C 1.382 179.030 177.584 0.107 0.000 1.060 260 A CA -0.175 51.907 52.037 0.075 0.000 0.759 260 A CB 0.493 19.517 19.000 0.039 0.000 0.995 260 A HN 0.752 nan 8.150 nan 0.000 0.506 261 V N 2.497 122.476 119.914 0.108 0.000 2.287 261 V HA -0.277 3.848 4.120 0.008 0.000 0.248 261 V C 2.385 178.498 176.094 0.031 0.000 1.053 261 V CA 2.361 64.733 62.300 0.120 0.000 1.027 261 V CB -0.937 30.924 31.823 0.063 0.000 0.646 261 V HN 0.789 nan 8.190 nan 0.000 0.447 262 L N -0.237 120.993 121.223 0.011 0.000 2.275 262 L HA -0.147 4.198 4.340 0.008 0.000 0.215 262 L C 2.277 179.144 176.870 -0.005 0.000 1.119 262 L CA 1.103 55.935 54.840 -0.013 0.000 0.790 262 L CB -0.678 41.388 42.059 0.012 0.000 0.919 262 L HN 0.402 nan 8.230 nan 0.000 0.443 263 D N -0.129 120.276 120.400 0.008 0.000 2.091 263 D HA -0.159 4.486 4.640 0.008 0.000 0.199 263 D C 2.332 178.616 176.300 -0.026 0.000 0.980 263 D CA 1.102 55.106 54.000 0.007 0.000 0.831 263 D CB -0.066 40.735 40.800 0.002 0.000 0.987 263 D HN 0.188 nan 8.370 nan 0.000 0.460 264 M N 0.556 120.113 119.600 -0.073 0.000 2.202 264 M HA -0.150 4.335 4.480 0.008 0.000 0.262 264 M C 2.432 178.655 176.300 -0.128 0.000 1.063 264 M CA 0.776 55.991 55.300 -0.142 0.000 1.097 264 M CB -0.911 31.519 32.600 -0.283 0.000 1.382 264 M HN 0.154 nan 8.290 nan 0.000 0.413 265 C N -0.068 119.134 119.300 -0.163 0.000 2.446 265 C HA -0.078 4.387 4.460 0.008 0.000 0.277 265 C C 3.014 177.985 174.990 -0.032 0.000 1.275 265 C CA 0.872 59.713 59.018 -0.295 0.000 1.727 265 C CB -1.349 26.079 27.740 -0.520 0.000 2.010 265 C HN 0.653 nan 8.230 nan 0.000 0.486 266 A N 0.821 123.654 122.820 0.021 0.000 1.892 266 A HA -0.053 4.271 4.320 0.008 0.000 0.218 266 A C 2.376 180.010 177.584 0.084 0.000 1.188 266 A CA 2.378 54.469 52.037 0.091 0.000 0.631 266 A CB -1.001 18.075 19.000 0.126 0.000 0.822 266 A HN 0.600 nan 8.150 nan 0.000 0.447 267 A N -0.811 122.040 122.820 0.052 0.000 1.933 267 A HA 0.014 4.339 4.320 0.008 0.000 0.218 267 A C 2.121 179.712 177.584 0.011 0.000 1.175 267 A CA 1.760 53.828 52.037 0.052 0.000 0.628 267 A CB -0.525 18.513 19.000 0.063 0.000 0.814 267 A HN 0.749 nan 8.150 nan 0.000 0.444 268 L N 0.152 121.368 121.223 -0.011 0.000 2.044 268 L HA -0.054 4.291 4.340 0.008 0.000 0.205 268 L C 2.184 179.050 176.870 -0.006 0.000 1.075 268 L CA 2.599 57.426 54.840 -0.022 0.000 0.747 268 L CB -0.899 41.175 42.059 0.024 0.000 0.903 268 L HN 0.467 nan 8.230 nan 0.000 0.435 269 K N -0.625 119.838 120.400 0.106 0.000 2.059 269 K HA -0.254 4.071 4.320 0.008 0.000 0.212 269 K C 1.882 178.433 176.600 -0.081 0.000 1.050 269 K CA 1.959 58.258 56.287 0.019 0.000 0.927 269 K CB -0.049 32.512 32.500 0.101 0.000 0.714 269 K HN 0.339 nan 8.250 nan 0.000 0.447 270 E N 0.888 121.070 120.200 -0.029 0.000 2.072 270 E HA -0.148 4.206 4.350 0.008 0.000 0.191 270 E C 2.142 178.718 176.600 -0.039 0.000 0.985 270 E CA 0.898 57.285 56.400 -0.021 0.000 0.801 270 E CB -0.336 29.390 29.700 0.043 0.000 0.750 270 E HN 0.381 nan 8.360 nan 0.000 0.452 271 L N 0.337 121.531 121.223 -0.048 0.000 2.081 271 L HA -0.202 4.143 4.340 0.008 0.000 0.212 271 L C 2.456 179.233 176.870 -0.155 0.000 1.080 271 L CA 0.948 55.753 54.840 -0.059 0.000 0.754 271 L CB -0.330 41.674 42.059 -0.092 0.000 0.893 271 L HN 0.134 nan 8.230 nan 0.000 0.433 272 L N -1.429 119.609 121.223 -0.309 0.000 2.095 272 L HA -0.150 4.194 4.340 0.008 0.000 0.204 272 L C 2.563 179.041 176.870 -0.654 0.000 1.080 272 L CA 1.046 55.499 54.840 -0.644 0.000 0.759 272 L CB -0.363 41.079 42.059 -1.027 0.000 0.914 272 L HN 0.314 nan 8.230 nan 0.000 0.439 273 Q N -0.180 119.398 119.800 -0.371 0.000 2.096 273 Q HA -0.086 4.259 4.340 0.008 0.000 0.197 273 Q C 1.504 177.478 176.000 -0.043 0.000 0.964 273 Q CA 1.090 56.816 55.803 -0.128 0.000 0.838 273 Q CB 0.104 28.816 28.738 -0.043 0.000 0.906 273 Q HN 0.440 nan 8.270 nan 0.000 0.444 274 N N -0.536 118.140 118.700 -0.040 0.000 2.353 274 N HA 0.111 4.856 4.740 0.008 0.000 0.185 274 N C 0.488 176.014 175.510 0.027 0.000 1.098 274 N CA 0.920 53.978 53.050 0.013 0.000 0.872 274 N CB 0.998 39.510 38.487 0.041 0.000 0.970 274 N HN 0.272 nan 8.380 nan 0.000 0.467 275 G N 1.105 109.905 108.800 -0.001 0.000 2.693 275 G HA2 -0.310 3.655 3.960 0.008 0.000 0.226 275 G HA3 -0.310 3.655 3.960 0.008 0.000 0.226 275 G C 0.418 175.375 174.900 0.094 0.000 1.354 275 G CA 0.218 45.336 45.100 0.030 0.000 0.873 275 G HN 0.238 nan 8.290 nan 0.000 0.562 276 M N -0.299 119.376 119.600 0.125 0.000 2.449 276 M HA 0.304 4.789 4.480 0.008 0.000 0.262 276 M C 0.912 177.312 176.300 0.166 0.000 1.152 276 M CA 1.079 56.518 55.300 0.232 0.000 1.104 276 M CB 0.054 32.789 32.600 0.226 0.000 1.416 276 M HN 0.787 nan 8.290 nan 0.000 0.519 277 N N 1.013 119.758 118.700 0.076 0.000 2.771 277 N HA -0.154 4.591 4.740 0.008 0.000 0.249 277 N C 0.499 175.988 175.510 -0.036 0.000 1.069 277 N CA -0.008 53.047 53.050 0.008 0.000 0.688 277 N CB -1.541 36.933 38.487 -0.022 0.000 0.928 277 N HN 0.699 nan 8.380 nan 0.000 0.551 278 G N -0.139 108.662 108.800 0.001 0.000 2.291 278 G HA2 -0.406 3.558 3.960 0.008 0.000 0.287 278 G HA3 -0.406 3.558 3.960 0.008 0.000 0.287 278 G C 0.476 175.347 174.900 -0.047 0.000 0.998 278 G CA 1.171 46.267 45.100 -0.008 0.000 0.728 278 G HN 0.567 nan 8.290 nan 0.000 0.519 279 R N -0.193 120.243 120.500 -0.107 0.000 2.577 279 R HA 0.527 4.871 4.340 0.008 0.000 0.269 279 R C 0.545 176.875 176.300 0.051 0.000 1.084 279 R CA 0.520 56.470 56.100 -0.249 0.000 1.163 279 R CB 0.610 30.376 30.300 -0.891 0.000 1.100 279 R HN 0.382 nan 8.270 nan 0.000 0.547 280 T N -1.094 113.529 114.554 0.116 0.000 2.824 280 T HA 0.521 4.875 4.350 0.008 0.000 0.282 280 T C -0.172 174.855 174.700 0.545 0.000 0.993 280 T CA -0.806 61.479 62.100 0.309 0.000 0.967 280 T CB 0.837 69.817 68.868 0.185 0.000 0.960 280 T HN 0.277 nan 8.240 nan 0.000 0.441 281 I N 4.024 124.887 120.570 0.487 0.000 2.353 281 I HA 0.337 4.511 4.170 0.008 0.000 0.293 281 I C 0.788 176.987 176.117 0.137 0.000 0.992 281 I CA -0.629 60.830 61.300 0.265 0.000 1.268 281 I CB 1.186 39.151 38.000 -0.058 0.000 1.387 281 I HN 0.806 nan 8.210 nan 0.000 0.478 282 L N 6.674 127.903 121.223 0.011 0.000 3.948 282 L HA -0.303 4.041 4.340 0.008 0.000 0.453 282 L C 1.116 178.115 176.870 0.214 0.000 1.137 282 L CA 0.811 55.684 54.840 0.056 0.000 0.881 282 L CB -2.038 39.976 42.059 -0.075 0.000 1.797 282 L HN 1.167 nan 8.230 nan 0.000 0.957 283 G N -1.225 107.697 108.800 0.204 0.000 2.246 283 G HA2 -0.003 3.962 3.960 0.008 0.000 0.273 283 G HA3 -0.003 3.962 3.960 0.008 0.000 0.273 283 G C 0.111 175.138 174.900 0.212 0.000 1.055 283 G CA 0.294 45.503 45.100 0.181 0.000 0.851 283 G HN 1.367 nan 8.290 nan 0.000 0.500 284 A N -1.100 121.892 122.820 0.286 0.000 2.393 284 A HA 0.973 5.298 4.320 0.008 0.000 0.306 284 A C 0.614 178.337 177.584 0.232 0.000 1.050 284 A CA 0.322 52.516 52.037 0.262 0.000 0.724 284 A CB 1.575 20.787 19.000 0.353 0.000 1.248 284 A HN 1.777 nan 8.150 nan 0.000 0.424 285 A N 0.814 123.719 122.820 0.141 0.000 2.307 285 A HA 0.637 4.961 4.320 0.008 0.000 0.218 285 A C 0.790 178.436 177.584 0.103 0.000 1.228 285 A CA 0.952 53.062 52.037 0.121 0.000 0.857 285 A CB -0.384 18.661 19.000 0.076 0.000 0.897 285 A HN 2.231 nan 8.150 nan 0.000 0.495 286 A N -0.666 122.203 122.820 0.082 0.000 2.594 286 A HA 0.610 4.934 4.320 0.008 0.000 0.295 286 A C -0.821 176.729 177.584 -0.058 0.000 1.071 286 A CA -0.641 51.414 52.037 0.030 0.000 0.685 286 A CB 0.495 19.490 19.000 -0.008 0.000 1.285 286 A HN 0.234 nan 8.150 nan 0.000 0.405 287 L N 1.515 122.709 121.223 -0.048 0.000 2.477 287 L HA 0.289 4.634 4.340 0.008 0.000 0.272 287 L C 0.570 177.177 176.870 -0.439 0.000 1.157 287 L CA -0.132 54.621 54.840 -0.145 0.000 0.889 287 L CB 0.353 42.444 42.059 0.054 0.000 1.158 287 L HN 0.838 nan 8.230 nan 0.000 0.473 288 E N 3.234 122.788 120.200 -1.076 0.000 2.289 288 E HA 0.041 4.396 4.350 0.008 0.000 0.278 288 E C -0.137 176.098 176.600 -0.608 0.000 1.032 288 E CA -0.331 55.473 56.400 -0.994 0.000 0.854 288 E CB 0.897 29.578 29.700 -1.699 0.000 1.046 288 E HN 0.568 nan 8.360 nan 0.000 0.409 289 D N 3.094 123.270 120.400 -0.373 0.000 2.563 289 D HA 0.014 4.659 4.640 0.008 0.000 0.237 289 D C -0.363 175.829 176.300 -0.180 0.000 1.282 289 D CA -0.068 53.786 54.000 -0.243 0.000 0.816 289 D CB 0.093 40.749 40.800 -0.241 0.000 1.066 289 D HN 0.530 nan 8.370 nan 0.000 0.501 290 E N 0.449 120.542 120.200 -0.178 0.000 2.496 290 E HA 0.430 4.785 4.350 0.008 0.000 0.202 290 E C -0.351 176.226 176.600 -0.039 0.000 1.021 290 E CA -0.376 55.956 56.400 -0.113 0.000 1.015 290 E CB 1.127 30.752 29.700 -0.126 0.000 1.102 290 E HN 0.316 nan 8.360 nan 0.000 0.452 291 A N 1.457 124.277 122.820 0.001 0.000 2.335 291 A HA 0.429 4.754 4.320 0.008 0.000 0.304 291 A C 0.259 177.893 177.584 0.083 0.000 1.118 291 A CA -0.691 51.421 52.037 0.124 0.000 0.757 291 A CB 0.737 19.903 19.000 0.278 0.000 1.188 291 A HN 0.105 nan 8.150 nan 0.000 0.460 292 T N 0.964 115.581 114.554 0.105 0.000 2.874 292 T HA 0.466 4.820 4.350 0.008 0.000 0.281 292 T C -1.895 172.864 174.700 0.098 0.000 0.994 292 T CA -1.512 60.641 62.100 0.089 0.000 1.015 292 T CB 0.793 69.731 68.868 0.117 0.000 1.028 292 T HN 0.228 nan 8.240 nan 0.000 0.523 293 P HA -0.120 nan 4.420 nan 0.000 0.216 293 P C 1.216 178.570 177.300 0.090 0.000 1.157 293 P CA 1.051 64.177 63.100 0.043 0.000 0.880 293 P CB -0.140 31.576 31.700 0.028 0.000 0.791 294 F N 0.418 120.371 119.950 0.005 0.000 2.216 294 F HA -0.179 4.352 4.527 0.007 0.000 0.300 294 F C 1.558 177.382 175.800 0.040 0.000 1.085 294 F CA 1.389 59.400 58.000 0.018 0.000 1.326 294 F CB -0.376 38.640 39.000 0.027 0.000 1.027 294 F HN -0.175 nan 8.300 nan 0.000 0.497 295 D N 0.254 120.854 120.400 0.333 0.000 2.117 295 D HA -0.163 4.482 4.640 0.008 0.000 0.197 295 D C 2.493 178.898 176.300 0.175 0.000 0.987 295 D CA 1.579 55.730 54.000 0.251 0.000 0.829 295 D CB -0.568 40.407 40.800 0.292 0.000 0.961 295 D HN 0.246 nan 8.370 nan 0.000 0.460 296 V N 0.339 120.305 119.914 0.087 0.000 2.358 296 V HA -0.166 3.959 4.120 0.008 0.000 0.246 296 V C 2.594 178.663 176.094 -0.042 0.000 1.047 296 V CA 0.873 63.155 62.300 -0.031 0.000 1.035 296 V CB -0.338 31.371 31.823 -0.190 0.000 0.658 296 V HN 0.056 nan 8.190 nan 0.000 0.452 297 V N 0.334 120.184 119.914 -0.107 0.000 2.295 297 V HA -0.276 3.848 4.120 0.008 0.000 0.246 297 V C 2.620 178.609 176.094 -0.175 0.000 1.049 297 V CA 2.458 64.668 62.300 -0.148 0.000 1.024 297 V CB -0.766 30.943 31.823 -0.191 0.000 0.648 297 V HN 0.544 nan 8.190 nan 0.000 0.447 298 R N 0.111 120.439 120.500 -0.286 0.000 2.200 298 R HA -0.194 4.151 4.340 0.008 0.000 0.234 298 R C 1.933 178.168 176.300 -0.109 0.000 1.127 298 R CA 1.858 57.791 56.100 -0.279 0.000 0.989 298 R CB -0.041 30.009 30.300 -0.416 0.000 0.869 298 R HN 0.622 nan 8.270 nan 0.000 0.459 299 Q N -1.216 118.570 119.800 -0.022 0.000 2.135 299 Q HA 0.142 4.486 4.340 0.008 0.000 0.222 299 Q C -0.658 175.387 176.000 0.076 0.000 0.808 299 Q CA -0.298 55.536 55.803 0.052 0.000 1.049 299 Q CB 0.832 29.658 28.738 0.147 0.000 1.168 299 Q HN 0.371 nan 8.270 nan 0.000 0.483 300 C N -0.476 118.836 119.300 0.019 0.000 3.725 300 C HA 0.328 4.792 4.460 0.008 0.000 0.294 300 C C 0.423 175.405 174.990 -0.013 0.000 2.443 300 C CA -0.501 58.525 59.018 0.014 0.000 1.613 300 C CB 0.168 27.913 27.740 0.008 0.000 3.378 300 C HN 0.437 nan 8.230 nan 0.000 0.406 301 S N 0.000 115.687 115.700 -0.022 0.000 2.498 301 S HA 0.000 4.475 4.470 0.008 0.000 0.327 301 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 301 S CB 0.000 63.182 63.200 -0.031 0.000 0.593 301 S HN 0.000 nan 8.310 nan 0.000 0.517