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 2gx4_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 ILGSTILEDE FTPFDVVRQC DATA SEQUENCE SGVTFQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.630 174.600 0.050 0.000 1.055 1 S CA 0.000 58.213 58.200 0.021 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 G N 1.346 110.195 108.800 0.082 0.000 2.662 2 G HA2 0.115 4.117 3.960 0.070 0.000 0.686 2 G HA3 0.115 4.117 3.960 0.070 0.000 0.686 2 G C -1.321 173.701 174.900 0.203 0.000 1.271 2 G CA -0.576 44.592 45.100 0.114 0.000 0.816 2 G HN 0.638 nan 8.290 nan 0.000 0.608 3 F N 1.507 121.450 119.950 -0.013 0.000 2.653 3 F HA 0.737 5.304 4.527 0.067 0.000 0.327 3 F C -0.071 175.738 175.800 0.015 0.000 1.195 3 F CA -0.898 57.076 58.000 -0.045 0.000 0.993 3 F CB 1.513 40.447 39.000 -0.112 0.000 1.259 3 F HN 0.614 nan 8.300 nan 0.000 0.478 4 R N 3.229 123.524 120.500 -0.341 0.000 2.807 4 R HA 0.338 4.720 4.340 0.070 0.000 0.276 4 R C -0.907 175.331 176.300 -0.103 0.000 0.979 4 R CA -1.193 54.825 56.100 -0.137 0.000 0.928 4 R CB 2.310 32.563 30.300 -0.078 0.000 1.191 4 R HN 0.616 nan 8.270 nan 0.000 0.471 5 K N 3.709 124.157 120.400 0.081 0.000 2.127 5 K HA 0.160 4.522 4.320 0.070 0.000 0.261 5 K C 0.070 176.605 176.600 -0.109 0.000 1.129 5 K CA -0.027 56.264 56.287 0.006 0.000 0.993 5 K CB 0.009 32.443 32.500 -0.111 0.000 1.410 5 K HN 0.448 nan 8.250 nan 0.000 0.380 6 M N 1.394 120.906 119.600 -0.147 0.000 2.423 6 M HA 0.573 5.095 4.480 0.070 0.000 0.335 6 M C -0.592 175.555 176.300 -0.255 0.000 1.177 6 M CA -0.611 54.583 55.300 -0.175 0.000 1.038 6 M CB 1.836 34.332 32.600 -0.174 0.000 1.641 6 M HN 0.285 nan 8.290 nan 0.000 0.455 7 A N 2.283 124.977 122.820 -0.209 0.000 2.256 7 A HA 0.802 5.164 4.320 0.070 0.000 0.318 7 A C -0.925 176.523 177.584 -0.227 0.000 1.103 7 A CA -0.696 51.201 52.037 -0.234 0.000 0.860 7 A CB 0.473 19.395 19.000 -0.131 0.000 1.182 7 A HN 0.786 nan 8.150 nan 0.000 0.501 8 F N 0.280 120.183 119.950 -0.078 0.000 2.410 8 F HA 0.385 4.953 4.527 0.068 0.000 0.334 8 F C -1.721 174.155 175.800 0.127 0.000 1.134 8 F CA -1.448 56.572 58.000 0.034 0.000 1.227 8 F CB 0.207 39.252 39.000 0.076 0.000 1.194 8 F HN 0.276 nan 8.300 nan 0.000 0.571 9 P HA 0.002 nan 4.420 nan 0.000 0.264 9 P C 0.168 177.637 177.300 0.282 0.000 1.193 9 P CA 0.281 63.513 63.100 0.220 0.000 0.763 9 P CB 0.600 32.396 31.700 0.159 0.000 0.810 10 S N 1.391 117.228 115.700 0.230 0.000 2.558 10 S HA 0.027 4.539 4.470 0.070 0.000 0.217 10 S C 2.061 176.679 174.600 0.030 0.000 0.975 10 S CA 0.410 58.727 58.200 0.195 0.000 0.912 10 S CB -0.905 62.427 63.200 0.221 0.000 0.776 10 S HN 0.488 nan 8.310 nan 0.000 0.526 11 G N 2.913 111.738 108.800 0.041 0.000 2.631 11 G HA2 -0.324 3.677 3.960 0.070 0.000 0.219 11 G HA3 -0.324 3.677 3.960 0.070 0.000 0.219 11 G C 1.421 176.301 174.900 -0.032 0.000 1.214 11 G CA 1.241 46.347 45.100 0.011 0.000 0.785 11 G HN 0.584 nan 8.290 nan 0.000 0.596 12 K N -0.345 120.020 120.400 -0.058 0.000 2.218 12 K HA -0.027 4.335 4.320 0.070 0.000 0.205 12 K C 2.478 179.004 176.600 -0.122 0.000 1.046 12 K CA 1.082 57.318 56.287 -0.085 0.000 0.933 12 K CB -0.130 32.311 32.500 -0.098 0.000 0.728 12 K HN 0.295 nan 8.250 nan 0.000 0.454 13 V N 1.063 120.843 119.914 -0.224 0.000 2.725 13 V HA -0.123 4.039 4.120 0.070 0.000 0.247 13 V C 1.715 177.763 176.094 -0.076 0.000 1.058 13 V CA 1.298 63.466 62.300 -0.219 0.000 1.080 13 V CB -0.212 31.245 31.823 -0.610 0.000 0.713 13 V HN 0.279 nan 8.190 nan 0.000 0.465 14 E N 1.060 121.231 120.200 -0.048 0.000 2.118 14 E HA -0.162 4.230 4.350 0.070 0.000 0.195 14 E C 2.167 178.777 176.600 0.016 0.000 0.992 14 E CA 1.298 57.701 56.400 0.005 0.000 0.804 14 E CB -0.408 29.305 29.700 0.021 0.000 0.741 14 E HN 0.616 nan 8.360 nan 0.000 0.458 15 G N -0.185 108.614 108.800 -0.001 0.000 2.776 15 G HA2 -0.152 3.850 3.960 0.070 0.000 0.209 15 G HA3 -0.152 3.850 3.960 0.070 0.000 0.209 15 G C 1.013 175.912 174.900 -0.002 0.000 1.145 15 G CA 0.288 45.388 45.100 0.001 0.000 0.791 15 G HN 0.274 nan 8.290 nan 0.000 0.530 16 C N 0.202 119.508 119.300 0.010 0.000 3.336 16 C HA 0.438 4.940 4.460 0.070 0.000 0.291 16 C C 0.448 175.489 174.990 0.085 0.000 1.363 16 C CA -0.822 58.209 59.018 0.021 0.000 1.737 16 C CB -0.583 27.133 27.740 -0.040 0.000 2.274 16 C HN 0.247 nan 8.230 nan 0.000 0.663 17 M N 2.478 122.124 119.600 0.076 0.000 2.180 17 M HA 0.497 5.019 4.480 0.070 0.000 0.358 17 M C -0.087 176.268 176.300 0.092 0.000 1.233 17 M CA 0.139 55.479 55.300 0.066 0.000 1.114 17 M CB 0.454 33.082 32.600 0.046 0.000 1.594 17 M HN 0.203 nan 8.290 nan 0.000 0.467 18 V N 1.036 120.985 119.914 0.058 0.000 3.160 18 V HA 0.656 4.818 4.120 0.070 0.000 0.310 18 V C -0.915 175.171 176.094 -0.013 0.000 1.181 18 V CA -1.037 61.276 62.300 0.021 0.000 1.047 18 V CB 2.136 33.938 31.823 -0.034 0.000 1.068 18 V HN 0.854 nan 8.190 nan 0.000 0.441 19 Q N 0.475 120.260 119.800 -0.026 0.000 2.245 19 Q HA 0.761 5.143 4.340 0.070 0.000 0.256 19 Q C -1.766 174.210 176.000 -0.042 0.000 0.942 19 Q CA -0.644 55.148 55.803 -0.020 0.000 0.896 19 Q CB 2.114 30.853 28.738 0.001 0.000 1.272 19 Q HN 0.793 nan 8.270 nan 0.000 0.442 20 V N 2.956 122.851 119.914 -0.032 0.000 2.577 20 V HA 0.467 4.629 4.120 0.070 0.000 0.303 20 V C -0.658 175.444 176.094 0.013 0.000 1.042 20 V CA -0.584 61.700 62.300 -0.027 0.000 0.872 20 V CB 2.118 33.904 31.823 -0.061 0.000 0.998 20 V HN 0.859 nan 8.190 nan 0.000 0.423 21 T N 3.097 117.673 114.554 0.038 0.000 2.887 21 T HA 0.614 5.006 4.350 0.070 0.000 0.288 21 T C -1.037 173.701 174.700 0.063 0.000 1.021 21 T CA -0.459 61.666 62.100 0.043 0.000 1.000 21 T CB 1.661 70.542 68.868 0.021 0.000 1.034 21 T HN 0.824 nan 8.240 nan 0.000 0.467 22 C N 2.428 121.750 119.300 0.036 0.000 2.871 22 C HA 0.708 5.210 4.460 0.070 0.000 0.378 22 C C 1.096 176.062 174.990 -0.040 0.000 1.052 22 C CA 0.902 59.902 59.018 -0.030 0.000 1.250 22 C CB -0.177 27.579 27.740 0.027 0.000 1.689 22 C HN 1.348 nan 8.230 nan 0.000 0.506 23 G N 4.598 113.350 108.800 -0.080 0.000 2.591 23 G HA2 -0.289 3.713 3.960 0.070 0.000 0.298 23 G HA3 -0.289 3.713 3.960 0.070 0.000 0.298 23 G C 0.954 175.839 174.900 -0.025 0.000 1.195 23 G CA 1.129 46.195 45.100 -0.055 0.000 0.989 23 G HN 1.768 nan 8.290 nan 0.000 0.551 24 T N 0.550 115.099 114.554 -0.008 0.000 3.054 24 T HA 0.457 4.849 4.350 0.070 0.000 0.255 24 T C 0.810 175.522 174.700 0.021 0.000 1.035 24 T CA 1.524 63.627 62.100 0.005 0.000 0.941 24 T CB -0.296 68.574 68.868 0.004 0.000 1.026 24 T HN 0.702 nan 8.240 nan 0.000 0.533 25 T N 2.150 116.722 114.554 0.030 0.000 2.837 25 T HA 0.542 4.934 4.350 0.070 0.000 0.285 25 T C -0.540 174.192 174.700 0.052 0.000 0.984 25 T CA -0.220 61.912 62.100 0.053 0.000 1.049 25 T CB 1.510 70.425 68.868 0.079 0.000 0.947 25 T HN 0.087 nan 8.240 nan 0.000 0.472 26 T N 4.264 118.853 114.554 0.058 0.000 2.881 26 T HA 0.668 5.060 4.350 0.070 0.000 0.290 26 T C -0.946 173.787 174.700 0.055 0.000 1.000 26 T CA -0.696 61.434 62.100 0.050 0.000 0.978 26 T CB 0.820 69.717 68.868 0.049 0.000 0.997 26 T HN 0.495 nan 8.240 nan 0.000 0.443 27 L N 0.907 122.145 121.223 0.026 0.000 2.503 27 L HA 0.732 5.114 4.340 0.070 0.000 0.248 27 L C -0.676 176.177 176.870 -0.028 0.000 1.126 27 L CA -1.185 53.657 54.840 0.004 0.000 0.929 27 L CB 0.736 42.777 42.059 -0.029 0.000 1.544 27 L HN 0.308 nan 8.230 nan 0.000 0.404 28 N N -0.373 118.295 118.700 -0.053 0.000 2.515 28 N HA 0.670 5.452 4.740 0.070 0.000 0.279 28 N C -0.503 174.956 175.510 -0.085 0.000 1.164 28 N CA 0.072 53.089 53.050 -0.056 0.000 0.982 28 N CB 1.765 40.220 38.487 -0.053 0.000 1.170 28 N HN 0.982 nan 8.380 nan 0.000 0.474 29 G N -0.058 108.703 108.800 -0.065 0.000 2.574 29 G HA2 0.530 4.532 3.960 0.070 0.000 0.299 29 G HA3 0.530 4.532 3.960 0.070 0.000 0.299 29 G C -1.534 173.346 174.900 -0.032 0.000 1.298 29 G CA -0.426 44.630 45.100 -0.073 0.000 0.952 29 G HN 0.363 nan 8.290 nan 0.000 0.477 30 L N 0.997 122.209 121.223 -0.018 0.000 2.298 30 L HA 0.667 5.048 4.340 0.070 0.000 0.284 30 L C -1.360 175.594 176.870 0.140 0.000 1.013 30 L CA -1.022 53.802 54.840 -0.027 0.000 0.824 30 L CB 1.132 43.051 42.059 -0.232 0.000 1.221 30 L HN 0.562 nan 8.230 nan 0.000 0.418 31 W N 7.983 129.228 121.300 -0.092 0.000 2.283 31 W HA 0.580 5.281 4.660 0.069 0.000 0.317 31 W C -1.791 174.680 176.519 -0.081 0.000 1.042 31 W CA -1.282 56.025 57.345 -0.063 0.000 1.348 31 W CB 0.573 29.999 29.460 -0.057 0.000 1.216 31 W HN 0.350 nan 8.180 nan 0.000 0.404 32 L N 7.959 129.212 121.223 0.051 0.000 2.356 32 L HA 0.302 4.684 4.340 0.070 0.000 0.277 32 L C 0.548 177.388 176.870 -0.051 0.000 0.996 32 L CA -0.823 53.913 54.840 -0.173 0.000 0.822 32 L CB 1.677 43.522 42.059 -0.356 0.000 1.256 32 L HN 0.417 nan 8.230 nan 0.000 0.413 33 D N 1.854 122.165 120.400 -0.148 0.000 3.608 33 D HA -0.278 4.404 4.640 0.070 0.000 0.152 33 D C 0.322 176.654 176.300 0.053 0.000 0.971 33 D CA 2.119 56.092 54.000 -0.045 0.000 1.072 33 D CB -0.288 40.555 40.800 0.071 0.000 0.507 33 D HN 0.952 nan 8.370 nan 0.000 0.520 34 D N 0.512 121.002 120.400 0.150 0.000 2.615 34 D HA 0.218 4.900 4.640 0.070 0.000 0.236 34 D C -0.422 175.985 176.300 0.178 0.000 1.233 34 D CA -0.022 54.124 54.000 0.244 0.000 0.829 34 D CB 0.024 40.908 40.800 0.140 0.000 1.024 34 D HN 0.127 nan 8.370 nan 0.000 0.490 35 T N -0.570 114.094 114.554 0.183 0.000 2.893 35 T HA 0.526 4.918 4.350 0.070 0.000 0.291 35 T C -0.707 173.976 174.700 -0.028 0.000 1.028 35 T CA -0.640 61.436 62.100 -0.041 0.000 0.995 35 T CB 2.501 71.245 68.868 -0.208 0.000 1.051 35 T HN -0.125 nan 8.240 nan 0.000 0.470 36 V N 3.156 122.917 119.914 -0.255 0.000 2.487 36 V HA 0.480 4.642 4.120 0.070 0.000 0.298 36 V C -1.356 174.524 176.094 -0.357 0.000 1.028 36 V CA -0.903 61.285 62.300 -0.188 0.000 0.860 36 V CB 1.053 32.743 31.823 -0.222 0.000 0.991 36 V HN 0.829 nan 8.190 nan 0.000 0.427 37 Y N 3.565 123.791 120.300 -0.122 0.000 2.387 37 Y HA 0.736 5.331 4.550 0.074 0.000 0.336 37 Y C 0.439 176.210 175.900 -0.216 0.000 1.067 37 Y CA -0.578 57.419 58.100 -0.171 0.000 1.114 37 Y CB 1.864 40.208 38.460 -0.192 0.000 1.208 37 Y HN 0.881 nan 8.280 nan 0.000 0.458 38 C N 0.927 120.161 119.300 -0.109 0.000 3.303 38 C HA 0.556 5.058 4.460 0.070 0.000 0.340 38 C C -3.167 171.644 174.990 -0.299 0.000 1.274 38 C CA -2.564 56.325 59.018 -0.215 0.000 1.234 38 C CB 1.498 29.113 27.740 -0.209 0.000 1.532 38 C HN 0.524 nan 8.230 nan 0.000 0.483 39 P HA 0.199 nan 4.420 nan 0.000 0.264 39 P C 0.791 177.840 177.300 -0.419 0.000 1.193 39 P CA 0.196 62.872 63.100 -0.707 0.000 0.763 39 P CB 0.441 31.372 31.700 -1.281 0.000 0.810 40 R N 4.380 124.737 120.500 -0.237 0.000 2.237 40 R HA -0.157 4.225 4.340 0.070 0.000 0.219 40 R C 1.601 177.963 176.300 0.103 0.000 1.080 40 R CA 1.236 57.276 56.100 -0.101 0.000 0.995 40 R CB -0.958 29.234 30.300 -0.180 0.000 0.875 40 R HN 0.634 nan 8.270 nan 0.000 0.462 41 H N -0.124 119.009 119.070 0.106 0.000 2.567 41 H HA 0.040 4.638 4.556 0.069 0.000 0.276 41 H C 1.503 176.923 175.328 0.153 0.000 1.016 41 H CA 0.560 56.772 56.048 0.274 0.000 1.186 41 H CB 0.166 30.063 29.762 0.224 0.000 1.351 41 H HN 0.160 nan 8.280 nan 0.000 0.605 42 V N 2.356 122.357 119.914 0.144 0.000 2.913 42 V HA -0.139 4.023 4.120 0.070 0.000 0.260 42 V C 2.060 178.257 176.094 0.171 0.000 1.098 42 V CA 1.206 63.591 62.300 0.140 0.000 1.121 42 V CB -0.619 31.224 31.823 0.034 0.000 0.714 42 V HN 0.657 nan 8.190 nan 0.000 0.487 43 I N -2.460 118.234 120.570 0.207 0.000 3.812 43 I HA 0.245 4.457 4.170 0.070 0.000 0.320 43 I C 0.665 176.831 176.117 0.083 0.000 1.276 43 I CA -0.363 61.025 61.300 0.146 0.000 1.164 43 I CB -0.786 37.325 38.000 0.185 0.000 1.009 43 I HN 0.116 nan 8.210 nan 0.000 0.431 44 C N 1.879 121.246 119.300 0.111 0.000 2.398 44 C HA 0.631 5.133 4.460 0.070 0.000 0.364 44 C C 1.141 176.141 174.990 0.016 0.000 1.219 44 C CA -0.078 58.961 59.018 0.035 0.000 2.312 44 C CB 1.209 28.981 27.740 0.053 0.000 2.428 44 C HN 0.640 nan 8.230 nan 0.000 0.564 45 T N -0.800 113.744 114.554 -0.017 0.000 2.949 45 T HA 0.580 4.972 4.350 0.070 0.000 0.287 45 T C 0.974 175.662 174.700 -0.020 0.000 1.034 45 T CA -0.011 62.078 62.100 -0.017 0.000 1.018 45 T CB 1.398 70.249 68.868 -0.028 0.000 1.135 45 T HN 0.793 nan 8.240 nan 0.000 0.532 46 A N 0.846 123.657 122.820 -0.015 0.000 1.940 46 A HA -0.206 4.156 4.320 0.070 0.000 0.221 46 A C 1.943 179.514 177.584 -0.022 0.000 1.190 46 A CA 2.365 54.392 52.037 -0.015 0.000 0.647 46 A CB -1.139 17.855 19.000 -0.011 0.000 0.821 46 A HN 0.934 nan 8.150 nan 0.000 0.457 47 E N 0.055 120.239 120.200 -0.026 0.000 2.299 47 E HA -0.031 4.361 4.350 0.070 0.000 0.193 47 E C 1.218 177.793 176.600 -0.041 0.000 0.998 47 E CA 0.913 57.295 56.400 -0.029 0.000 0.851 47 E CB -0.191 29.493 29.700 -0.028 0.000 0.795 47 E HN 0.574 nan 8.360 nan 0.000 0.492 48 D N 0.333 120.702 120.400 -0.052 0.000 2.269 48 D HA -0.049 4.633 4.640 0.070 0.000 0.208 48 D C 1.634 177.883 176.300 -0.085 0.000 0.963 48 D CA 0.689 54.641 54.000 -0.081 0.000 0.864 48 D CB -0.112 40.628 40.800 -0.099 0.000 0.936 48 D HN 0.252 nan 8.370 nan 0.000 0.505 49 M N -0.047 119.520 119.600 -0.054 0.000 2.202 49 M HA -0.137 4.385 4.480 0.070 0.000 0.262 49 M C 2.023 178.307 176.300 -0.027 0.000 1.063 49 M CA 0.815 56.092 55.300 -0.038 0.000 1.097 49 M CB -0.139 32.440 32.600 -0.035 0.000 1.382 49 M HN 0.050 nan 8.290 nan 0.000 0.413 50 L N 0.210 121.415 121.223 -0.029 0.000 2.072 50 L HA -0.013 4.369 4.340 0.070 0.000 0.205 50 L C 0.797 177.656 176.870 -0.018 0.000 1.079 50 L CA 1.841 56.669 54.840 -0.019 0.000 0.752 50 L CB -0.171 41.877 42.059 -0.018 0.000 0.906 50 L HN 0.338 nan 8.230 nan 0.000 0.436 51 N N -0.128 118.551 118.700 -0.035 0.000 2.666 51 N HA 0.213 4.995 4.740 0.070 0.000 0.253 51 N C -2.700 172.765 175.510 -0.075 0.000 1.621 51 N CA -0.904 52.125 53.050 -0.034 0.000 0.785 51 N CB 0.754 39.227 38.487 -0.024 0.000 1.332 51 N HN 0.112 nan 8.380 nan 0.000 0.514 52 P HA 0.113 nan 4.420 nan 0.000 0.279 52 P C -1.261 175.864 177.300 -0.291 0.000 1.239 52 P CA -0.240 62.680 63.100 -0.300 0.000 0.789 52 P CB 1.055 32.419 31.700 -0.559 0.000 0.933 53 N N 2.357 120.905 118.700 -0.252 0.000 2.626 53 N HA 0.087 4.869 4.740 0.070 0.000 0.242 53 N C 0.537 175.969 175.510 -0.130 0.000 1.005 53 N CA -0.367 52.619 53.050 -0.106 0.000 0.905 53 N CB 0.368 38.829 38.487 -0.043 0.000 1.128 53 N HN 0.239 nan 8.380 nan 0.000 0.512 54 Y N 1.788 122.111 120.300 0.039 0.000 2.181 54 Y HA -0.224 4.370 4.550 0.073 0.000 0.288 54 Y C 2.327 178.255 175.900 0.047 0.000 1.146 54 Y CA 1.791 59.921 58.100 0.050 0.000 1.164 54 Y CB 0.108 38.605 38.460 0.062 0.000 0.982 54 Y HN 0.650 nan 8.280 nan 0.000 0.515 55 E N 0.077 120.388 120.200 0.184 0.000 2.110 55 E HA -0.250 4.142 4.350 0.070 0.000 0.193 55 E C 1.363 178.009 176.600 0.078 0.000 0.988 55 E CA 1.681 58.153 56.400 0.120 0.000 0.804 55 E CB -0.399 29.355 29.700 0.090 0.000 0.745 55 E HN 0.472 nan 8.360 nan 0.000 0.458 56 D N 0.848 121.276 120.400 0.047 0.000 2.103 56 D HA -0.082 4.600 4.640 0.070 0.000 0.199 56 D C 2.125 178.430 176.300 0.008 0.000 0.978 56 D CA 1.097 55.108 54.000 0.017 0.000 0.829 56 D CB -0.028 40.769 40.800 -0.005 0.000 0.981 56 D HN 0.203 nan 8.370 nan 0.000 0.464 57 L N -0.057 121.160 121.223 -0.009 0.000 2.083 57 L HA -0.103 4.279 4.340 0.070 0.000 0.209 57 L C 2.327 179.208 176.870 0.018 0.000 1.083 57 L CA 0.393 55.220 54.840 -0.022 0.000 0.752 57 L CB -0.386 41.631 42.059 -0.070 0.000 0.899 57 L HN 0.205 nan 8.230 nan 0.000 0.433 58 L N 0.066 121.335 121.223 0.077 0.000 2.072 58 L HA -0.143 4.239 4.340 0.070 0.000 0.205 58 L C 2.251 179.180 176.870 0.097 0.000 1.079 58 L CA 1.454 56.364 54.840 0.116 0.000 0.752 58 L CB -0.368 41.800 42.059 0.181 0.000 0.906 58 L HN 0.102 nan 8.230 nan 0.000 0.436 59 I N -0.536 120.085 120.570 0.085 0.000 2.530 59 I HA -0.301 3.911 4.170 0.070 0.000 0.257 59 I C 1.962 178.103 176.117 0.041 0.000 1.179 59 I CA 1.050 62.397 61.300 0.077 0.000 1.440 59 I CB -0.116 37.916 38.000 0.054 0.000 1.087 59 I HN 0.308 nan 8.210 nan 0.000 0.440 60 R N 0.511 121.014 120.500 0.006 0.000 2.323 60 R HA 0.074 4.456 4.340 0.070 0.000 0.198 60 R C 0.062 176.314 176.300 -0.080 0.000 0.988 60 R CA 0.345 56.426 56.100 -0.031 0.000 1.041 60 R CB 0.040 30.316 30.300 -0.041 0.000 0.926 60 R HN 0.304 nan 8.270 nan 0.000 0.476 61 K N -0.137 120.204 120.400 -0.097 0.000 2.400 61 K HA 0.332 4.694 4.320 0.070 0.000 0.246 61 K C -0.399 176.074 176.600 -0.212 0.000 0.995 61 K CA -0.647 55.498 56.287 -0.236 0.000 0.840 61 K CB 2.147 34.410 32.500 -0.395 0.000 1.293 61 K HN -0.070 nan 8.250 nan 0.000 0.445 62 S N -0.598 114.890 115.700 -0.354 0.000 2.751 62 S HA 0.305 4.817 4.470 0.070 0.000 0.310 62 S C 0.576 175.035 174.600 -0.236 0.000 1.128 62 S CA -0.817 57.265 58.200 -0.197 0.000 0.931 62 S CB 0.993 64.029 63.200 -0.273 0.000 1.177 62 S HN 0.548 nan 8.310 nan 0.000 0.530 63 N N 1.915 120.684 118.700 0.115 0.000 2.094 63 N HA -0.172 4.610 4.740 0.070 0.000 0.191 63 N C 1.550 177.141 175.510 0.134 0.000 1.023 63 N CA 1.973 55.170 53.050 0.244 0.000 0.857 63 N CB -0.916 37.739 38.487 0.280 0.000 1.013 63 N HN 0.889 nan 8.380 nan 0.000 0.426 64 H N -0.924 118.162 119.070 0.026 0.000 2.556 64 H HA 0.273 4.871 4.556 0.070 0.000 0.268 64 H C 0.858 176.117 175.328 -0.114 0.000 0.996 64 H CA 0.370 56.406 56.048 -0.021 0.000 1.157 64 H CB -0.248 29.501 29.762 -0.022 0.000 1.355 64 H HN -0.003 nan 8.280 nan 0.000 0.597 65 S N 0.184 115.596 115.700 -0.480 0.000 2.522 65 S HA 0.078 4.590 4.470 0.070 0.000 0.227 65 S C -0.070 174.139 174.600 -0.652 0.000 0.986 65 S CA 0.103 57.927 58.200 -0.626 0.000 0.929 65 S CB -0.169 62.498 63.200 -0.890 0.000 0.769 65 S HN 0.200 nan 8.310 nan 0.000 0.529 66 F N 1.053 120.923 119.950 -0.134 0.000 2.436 66 F HA 0.529 5.098 4.527 0.071 0.000 0.340 66 F C -0.208 175.547 175.800 -0.075 0.000 1.113 66 F CA -1.095 56.841 58.000 -0.108 0.000 1.022 66 F CB 0.998 39.919 39.000 -0.131 0.000 1.128 66 F HN -0.074 nan 8.300 nan 0.000 0.466 67 L N 4.649 125.938 121.223 0.109 0.000 2.298 67 L HA 0.706 5.088 4.340 0.070 0.000 0.284 67 L C -1.451 175.423 176.870 0.006 0.000 1.013 67 L CA -0.617 54.245 54.840 0.037 0.000 0.824 67 L CB 0.970 43.037 42.059 0.013 0.000 1.221 67 L HN 0.390 nan 8.230 nan 0.000 0.418 68 V N 5.237 125.125 119.914 -0.045 0.000 2.378 68 V HA 0.376 4.538 4.120 0.070 0.000 0.288 68 V C -0.352 175.659 176.094 -0.138 0.000 1.016 68 V CA -0.443 61.788 62.300 -0.115 0.000 0.840 68 V CB 1.584 33.288 31.823 -0.199 0.000 0.994 68 V HN 0.764 nan 8.190 nan 0.000 0.431 69 Q N 3.345 123.077 119.800 -0.113 0.000 2.331 69 Q HA 0.754 5.136 4.340 0.070 0.000 0.267 69 Q C -0.666 175.278 176.000 -0.093 0.000 1.006 69 Q CA -0.637 55.109 55.803 -0.094 0.000 0.818 69 Q CB 1.920 30.633 28.738 -0.042 0.000 1.276 69 Q HN 0.873 nan 8.270 nan 0.000 0.450 70 A N 3.488 126.246 122.820 -0.102 0.000 2.273 70 A HA 0.702 5.064 4.320 0.070 0.000 0.320 70 A C 0.724 178.328 177.584 0.033 0.000 1.358 70 A CA 0.411 52.433 52.037 -0.025 0.000 0.910 70 A CB 0.328 19.304 19.000 -0.039 0.000 1.159 70 A HN 1.114 nan 8.150 nan 0.000 0.526 71 G N 2.316 111.145 108.800 0.049 0.000 2.620 71 G HA2 -0.362 3.640 3.960 0.070 0.000 0.315 71 G HA3 -0.362 3.640 3.960 0.070 0.000 0.315 71 G C 0.826 175.745 174.900 0.031 0.000 1.179 71 G CA 0.651 45.781 45.100 0.050 0.000 0.971 71 G HN 1.010 nan 8.290 nan 0.000 0.544 72 N N 0.600 119.318 118.700 0.030 0.000 2.282 72 N HA 0.373 5.155 4.740 0.070 0.000 0.240 72 N C -0.512 175.006 175.510 0.013 0.000 1.182 72 N CA 0.528 53.590 53.050 0.020 0.000 0.874 72 N CB 0.641 39.142 38.487 0.023 0.000 1.126 72 N HN 0.401 nan 8.380 nan 0.000 0.516 73 V N 1.613 121.532 119.914 0.008 0.000 2.487 73 V HA 0.337 4.499 4.120 0.070 0.000 0.298 73 V C -0.029 176.041 176.094 -0.040 0.000 1.028 73 V CA -0.920 61.378 62.300 -0.004 0.000 0.860 73 V CB 2.044 33.877 31.823 0.017 0.000 0.991 73 V HN 0.064 nan 8.190 nan 0.000 0.427 74 Q N 3.073 122.848 119.800 -0.041 0.000 2.327 74 Q HA 0.460 4.842 4.340 0.070 0.000 0.254 74 Q C -1.043 174.899 176.000 -0.097 0.000 0.952 74 Q CA -0.466 55.299 55.803 -0.064 0.000 0.884 74 Q CB 1.883 30.598 28.738 -0.039 0.000 1.224 74 Q HN 0.435 nan 8.270 nan 0.000 0.422 75 L N 2.045 123.177 121.223 -0.150 0.000 2.322 75 L HA 0.382 4.764 4.340 0.070 0.000 0.281 75 L C 0.270 177.064 176.870 -0.127 0.000 1.014 75 L CA -0.152 54.569 54.840 -0.199 0.000 0.815 75 L CB 1.437 43.253 42.059 -0.404 0.000 1.247 75 L HN 0.427 nan 8.230 nan 0.000 0.421 76 R N 2.874 123.323 120.500 -0.085 0.000 2.216 76 R HA 0.422 4.804 4.340 0.070 0.000 0.332 76 R C -0.840 175.439 176.300 -0.036 0.000 1.056 76 R CA -0.397 55.680 56.100 -0.039 0.000 0.901 76 R CB 1.029 31.320 30.300 -0.016 0.000 1.039 76 R HN 0.498 nan 8.270 nan 0.000 0.456 77 V N 7.983 127.893 119.914 -0.007 0.000 2.488 77 V HA 0.193 4.355 4.120 0.070 0.000 0.277 77 V C 0.665 176.791 176.094 0.053 0.000 1.046 77 V CA -0.121 62.184 62.300 0.009 0.000 0.986 77 V CB 0.726 32.578 31.823 0.048 0.000 0.989 77 V HN 0.868 nan 8.190 nan 0.000 0.475 78 I N 4.757 125.348 120.570 0.035 0.000 3.762 78 I HA 0.821 5.033 4.170 0.070 0.000 0.333 78 I C 0.353 176.494 176.117 0.041 0.000 1.566 78 I CA 0.006 61.333 61.300 0.046 0.000 1.129 78 I CB 0.163 38.177 38.000 0.023 0.000 1.218 78 I HN 0.769 nan 8.210 nan 0.000 0.456 79 G N 1.539 110.377 108.800 0.064 0.000 2.361 79 G HA2 0.399 4.401 3.960 0.070 0.000 0.299 79 G HA3 0.399 4.401 3.960 0.070 0.000 0.299 79 G C -1.687 173.239 174.900 0.043 0.000 1.544 79 G CA -0.609 44.497 45.100 0.010 0.000 0.860 79 G HN 0.576 nan 8.290 nan 0.000 0.610 80 H N -1.788 117.254 119.070 -0.047 0.000 3.064 80 H HA 0.851 5.448 4.556 0.069 0.000 0.352 80 H C -0.697 174.590 175.328 -0.068 0.000 1.260 80 H CA -0.401 55.584 56.048 -0.104 0.000 1.160 80 H CB 1.520 31.221 29.762 -0.103 0.000 1.879 80 H HN 1.406 nan 8.280 nan 0.000 0.544 81 S N 1.995 117.689 115.700 -0.009 0.000 2.625 81 S HA 0.524 5.036 4.470 0.070 0.000 0.271 81 S C -0.806 173.792 174.600 -0.003 0.000 1.161 81 S CA -1.113 57.077 58.200 -0.017 0.000 0.820 81 S CB 2.605 65.773 63.200 -0.054 0.000 1.137 81 S HN 0.776 nan 8.310 nan 0.000 0.470 82 M N 1.990 121.598 119.600 0.014 0.000 2.181 82 M HA 0.462 4.984 4.480 0.070 0.000 0.323 82 M C -1.180 175.119 176.300 -0.003 0.000 1.004 82 M CA -0.226 55.078 55.300 0.006 0.000 0.941 82 M CB 1.597 34.220 32.600 0.039 0.000 1.579 82 M HN 0.876 nan 8.290 nan 0.000 0.427 83 Q N 5.506 125.298 119.800 -0.013 0.000 2.456 83 Q HA 0.310 4.692 4.340 0.070 0.000 0.252 83 Q C -0.434 175.550 176.000 -0.027 0.000 1.042 83 Q CA -0.314 55.487 55.803 -0.003 0.000 0.766 83 Q CB 0.611 29.366 28.738 0.028 0.000 1.196 83 Q HN 1.062 nan 8.270 nan 0.000 0.504 84 N N 1.310 119.992 118.700 -0.029 0.000 1.293 84 N HA -0.278 4.504 4.740 0.070 0.000 0.140 84 N C 0.048 175.513 175.510 -0.076 0.000 0.753 84 N CA 1.755 54.778 53.050 -0.045 0.000 0.979 84 N CB -1.234 37.218 38.487 -0.058 0.000 1.228 84 N HN 0.680 nan 8.380 nan 0.000 0.509 85 C N 1.894 121.140 119.300 -0.090 0.000 2.625 85 C HA 0.452 4.954 4.460 0.070 0.000 0.285 85 C C 0.985 175.933 174.990 -0.071 0.000 1.279 85 C CA -0.350 58.605 59.018 -0.106 0.000 1.698 85 C CB -1.708 26.004 27.740 -0.047 0.000 1.821 85 C HN 0.158 nan 8.230 nan 0.000 0.600 86 L N 0.106 121.280 121.223 -0.082 0.000 2.303 86 L HA 0.613 4.995 4.340 0.070 0.000 0.266 86 L C -0.415 176.403 176.870 -0.087 0.000 1.011 86 L CA -0.646 54.145 54.840 -0.081 0.000 0.818 86 L CB 1.377 43.407 42.059 -0.050 0.000 1.326 86 L HN -0.021 nan 8.230 nan 0.000 0.435 87 L N 1.392 122.541 121.223 -0.124 0.000 2.334 87 L HA 0.517 4.899 4.340 0.070 0.000 0.276 87 L C -0.366 176.378 176.870 -0.210 0.000 1.014 87 L CA -0.622 54.118 54.840 -0.165 0.000 0.815 87 L CB 1.870 43.778 42.059 -0.252 0.000 1.268 87 L HN 0.511 nan 8.230 nan 0.000 0.428 88 R N 3.923 124.292 120.500 -0.218 0.000 2.272 88 R HA 0.504 4.885 4.340 0.070 0.000 0.323 88 R C -1.169 174.954 176.300 -0.295 0.000 1.002 88 R CA -0.434 55.478 56.100 -0.313 0.000 0.900 88 R CB 0.931 31.099 30.300 -0.219 0.000 1.151 88 R HN 0.481 nan 8.270 nan 0.000 0.507 89 L N 3.579 124.589 121.223 -0.355 0.000 2.265 89 L HA 0.380 4.762 4.340 0.070 0.000 0.289 89 L C 0.198 176.937 176.870 -0.218 0.000 1.033 89 L CA -0.516 54.148 54.840 -0.293 0.000 0.814 89 L CB 1.242 43.085 42.059 -0.360 0.000 1.203 89 L HN 0.346 nan 8.230 nan 0.000 0.423 90 K N 3.765 124.084 120.400 -0.135 0.000 2.234 90 K HA 0.509 4.871 4.320 0.070 0.000 0.282 90 K C -0.594 175.968 176.600 -0.065 0.000 1.039 90 K CA -0.551 55.685 56.287 -0.084 0.000 0.928 90 K CB 1.244 33.713 32.500 -0.052 0.000 1.039 90 K HN 0.463 nan 8.250 nan 0.000 0.470 91 V N 0.928 120.812 119.914 -0.050 0.000 2.881 91 V HA 0.276 4.438 4.120 0.070 0.000 0.316 91 V C 0.779 176.877 176.094 0.007 0.000 1.070 91 V CA -0.632 61.631 62.300 -0.062 0.000 0.976 91 V CB 1.702 33.414 31.823 -0.184 0.000 1.038 91 V HN 0.950 nan 8.190 nan 0.000 0.446 92 D N 0.296 120.696 120.400 0.001 0.000 2.378 92 D HA -0.033 4.649 4.640 0.070 0.000 0.222 92 D C 0.572 176.914 176.300 0.070 0.000 0.980 92 D CA 0.665 54.682 54.000 0.029 0.000 0.907 92 D CB -0.042 40.768 40.800 0.015 0.000 0.899 92 D HN 0.640 nan 8.370 nan 0.000 0.527 93 T N -0.357 114.268 114.554 0.118 0.000 2.887 93 T HA 0.381 4.773 4.350 0.070 0.000 0.288 93 T C -0.826 174.122 174.700 0.412 0.000 1.021 93 T CA -0.744 61.496 62.100 0.233 0.000 1.000 93 T CB 2.180 71.213 68.868 0.274 0.000 1.034 93 T HN -0.030 nan 8.240 nan 0.000 0.467 94 S N 2.219 118.087 115.700 0.281 0.000 2.462 94 S HA 0.293 4.805 4.470 0.070 0.000 0.294 94 S C 0.024 174.562 174.600 -0.103 0.000 1.144 94 S CA -0.789 57.502 58.200 0.150 0.000 1.088 94 S CB 0.209 63.434 63.200 0.043 0.000 1.009 94 S HN 0.617 nan 8.310 nan 0.000 0.484 95 N N 5.232 123.481 118.700 -0.751 0.000 2.414 95 N HA 0.132 4.914 4.740 0.070 0.000 0.268 95 N C -1.817 173.328 175.510 -0.607 0.000 1.286 95 N CA -1.489 50.685 53.050 -1.461 0.000 0.896 95 N CB 1.129 38.403 38.487 -2.022 0.000 1.093 95 N HN 0.389 nan 8.380 nan 0.000 0.480 96 P HA -0.084 nan 4.420 nan 0.000 0.218 96 P C 0.372 177.567 177.300 -0.176 0.000 1.149 96 P CA 1.458 64.445 63.100 -0.190 0.000 0.817 96 P CB 0.285 31.923 31.700 -0.103 0.000 0.785 97 K N -1.406 118.858 120.400 -0.228 0.000 2.444 97 K HA 0.088 4.450 4.320 0.070 0.000 0.193 97 K C 0.139 176.648 176.600 -0.153 0.000 1.024 97 K CA 0.153 56.347 56.287 -0.155 0.000 1.077 97 K CB -0.426 31.998 32.500 -0.126 0.000 0.833 97 K HN 0.087 nan 8.250 nan 0.000 0.517 98 T N 4.657 119.083 114.554 -0.213 0.000 2.750 98 T HA -0.008 4.384 4.350 0.070 0.000 0.277 98 T C -1.864 172.825 174.700 -0.019 0.000 0.996 98 T CA -0.577 61.440 62.100 -0.139 0.000 1.195 98 T CB 0.191 68.978 68.868 -0.134 0.000 0.963 98 T HN 0.194 nan 8.240 nan 0.000 0.516 99 P HA 0.326 nan 4.420 nan 0.000 0.283 99 P C -0.411 176.991 177.300 0.171 0.000 1.278 99 P CA -0.996 62.146 63.100 0.069 0.000 0.834 99 P CB 1.041 32.763 31.700 0.037 0.000 1.150 100 K N 1.022 121.477 120.400 0.092 0.000 2.448 100 K HA 0.114 4.476 4.320 0.070 0.000 0.278 100 K C -0.715 175.963 176.600 0.130 0.000 1.009 100 K CA 0.192 56.512 56.287 0.055 0.000 0.995 100 K CB -0.146 32.353 32.500 -0.002 0.000 0.917 100 K HN 0.579 nan 8.250 nan 0.000 0.481 101 Y N 0.559 120.845 120.300 -0.024 0.000 2.764 101 Y HA 0.534 5.124 4.550 0.067 0.000 0.331 101 Y C -1.796 174.085 175.900 -0.032 0.000 1.280 101 Y CA -1.256 56.842 58.100 -0.003 0.000 1.065 101 Y CB 1.090 39.644 38.460 0.156 0.000 1.319 101 Y HN 0.598 nan 8.280 nan 0.000 0.453 102 K N 0.652 121.145 120.400 0.156 0.000 2.607 102 K HA 0.476 4.838 4.320 0.070 0.000 0.287 102 K C -2.266 174.580 176.600 0.410 0.000 0.996 102 K CA -0.795 55.499 56.287 0.011 0.000 0.876 102 K CB 1.893 34.364 32.500 -0.047 0.000 1.496 102 K HN 0.735 nan 8.250 nan 0.000 0.415 103 F N 1.380 121.417 119.950 0.144 0.000 2.411 103 F HA 0.487 5.052 4.527 0.064 0.000 0.352 103 F C -0.277 175.557 175.800 0.057 0.000 1.123 103 F CA -1.275 56.794 58.000 0.115 0.000 1.044 103 F CB 2.238 41.269 39.000 0.051 0.000 1.135 103 F HN 0.053 nan 8.300 nan 0.000 0.461 104 V N 3.764 123.821 119.914 0.239 0.000 2.823 104 V HA 0.426 4.588 4.120 0.070 0.000 0.312 104 V C -0.436 175.730 176.094 0.119 0.000 1.072 104 V CA -1.037 61.345 62.300 0.137 0.000 0.937 104 V CB 2.343 34.221 31.823 0.093 0.000 1.013 104 V HN 0.670 nan 8.190 nan 0.000 0.430 105 R N 2.941 123.510 120.500 0.116 0.000 2.215 105 R HA 0.466 4.848 4.340 0.070 0.000 0.337 105 R C -0.513 175.926 176.300 0.232 0.000 1.010 105 R CA -0.612 55.593 56.100 0.174 0.000 0.871 105 R CB 0.647 30.998 30.300 0.084 0.000 1.134 105 R HN 0.650 nan 8.270 nan 0.000 0.477 106 I N 2.753 123.485 120.570 0.270 0.000 2.892 106 I HA -0.051 4.161 4.170 0.070 0.000 0.287 106 I C 0.144 176.377 176.117 0.193 0.000 1.205 106 I CA 0.625 62.014 61.300 0.148 0.000 1.409 106 I CB 0.946 38.960 38.000 0.024 0.000 1.367 106 I HN 0.587 nan 8.210 nan 0.000 0.597 107 Q N 6.783 126.666 119.800 0.138 0.000 2.226 107 Q HA 0.523 4.905 4.340 0.070 0.000 0.256 107 Q C -2.445 173.625 176.000 0.117 0.000 0.962 107 Q CA -1.944 53.949 55.803 0.149 0.000 0.887 107 Q CB 1.488 30.300 28.738 0.123 0.000 1.282 107 Q HN 0.310 nan 8.270 nan 0.000 0.449 108 P HA 0.062 nan 4.420 nan 0.000 0.264 108 P C 0.105 177.427 177.300 0.036 0.000 1.183 108 P CA 1.425 64.564 63.100 0.065 0.000 0.763 108 P CB 0.565 32.294 31.700 0.048 0.000 0.807 109 G N 1.259 110.057 108.800 -0.004 0.000 2.268 109 G HA2 -0.237 3.765 3.960 0.070 0.000 0.240 109 G HA3 -0.237 3.765 3.960 0.070 0.000 0.240 109 G C 0.197 175.094 174.900 -0.006 0.000 1.010 109 G CA -0.301 44.788 45.100 -0.019 0.000 0.618 109 G HN 0.572 nan 8.290 nan 0.000 0.516 110 Q N 1.090 120.907 119.800 0.028 0.000 2.368 110 Q HA 0.532 4.914 4.340 0.070 0.000 0.237 110 Q C 0.627 176.643 176.000 0.027 0.000 0.987 110 Q CA 0.642 56.476 55.803 0.052 0.000 0.896 110 Q CB 0.939 29.727 28.738 0.084 0.000 1.241 110 Q HN 0.561 nan 8.270 nan 0.000 0.485 111 T N -1.484 113.090 114.554 0.033 0.000 2.942 111 T HA 0.802 5.194 4.350 0.070 0.000 0.289 111 T C -0.651 174.094 174.700 0.074 0.000 1.044 111 T CA -0.753 61.294 62.100 -0.089 0.000 1.023 111 T CB 0.936 69.722 68.868 -0.137 0.000 1.123 111 T HN 0.538 nan 8.240 nan 0.000 0.512 112 F N -2.141 117.749 119.950 -0.100 0.000 2.773 112 F HA 0.753 5.319 4.527 0.065 0.000 0.314 112 F C -1.071 174.590 175.800 -0.232 0.000 1.160 112 F CA -1.295 56.634 58.000 -0.118 0.000 0.920 112 F CB 0.846 39.768 39.000 -0.129 0.000 1.323 112 F HN 0.580 nan 8.300 nan 0.000 0.457 113 S N 0.937 116.548 115.700 -0.148 0.000 2.541 113 S HA 0.752 5.263 4.470 0.070 0.000 0.283 113 S C -0.840 173.544 174.600 -0.358 0.000 1.196 113 S CA -0.698 57.244 58.200 -0.430 0.000 1.062 113 S CB 1.707 64.504 63.200 -0.672 0.000 1.009 113 S HN 0.555 nan 8.310 nan 0.000 0.502 114 V N 3.622 123.309 119.914 -0.379 0.000 2.417 114 V HA 0.404 4.566 4.120 0.070 0.000 0.291 114 V C -0.656 175.293 176.094 -0.242 0.000 1.024 114 V CA -0.733 61.418 62.300 -0.248 0.000 0.861 114 V CB 1.486 32.955 31.823 -0.590 0.000 0.985 114 V HN 0.692 nan 8.190 nan 0.000 0.436 115 L N 5.604 126.895 121.223 0.114 0.000 2.287 115 L HA 0.725 5.107 4.340 0.070 0.000 0.280 115 L C 0.644 177.549 176.870 0.059 0.000 1.055 115 L CA -0.213 54.702 54.840 0.125 0.000 0.863 115 L CB 0.547 42.760 42.059 0.257 0.000 1.245 115 L HN 0.747 nan 8.230 nan 0.000 0.432 116 A N 4.480 127.288 122.820 -0.020 0.000 2.524 116 A HA 0.436 4.798 4.320 0.070 0.000 0.250 116 A C -0.087 177.487 177.584 -0.017 0.000 1.078 116 A CA -0.030 52.002 52.037 -0.008 0.000 0.761 116 A CB -0.406 18.624 19.000 0.050 0.000 1.012 116 A HN 0.797 nan 8.150 nan 0.000 0.500 117 C N 1.409 120.601 119.300 -0.180 0.000 2.802 117 C HA 0.799 5.301 4.460 0.070 0.000 0.307 117 C C -1.044 173.595 174.990 -0.585 0.000 1.222 117 C CA -0.559 58.346 59.018 -0.188 0.000 1.580 117 C CB 1.031 28.737 27.740 -0.057 0.000 2.119 117 C HN 0.795 nan 8.230 nan 0.000 0.479 118 Y N 1.239 121.595 120.300 0.093 0.000 2.433 118 Y HA 0.358 4.951 4.550 0.071 0.000 0.337 118 Y C 0.566 176.504 175.900 0.063 0.000 1.026 118 Y CA -0.665 57.485 58.100 0.084 0.000 1.037 118 Y CB 0.985 39.492 38.460 0.079 0.000 1.245 118 Y HN 0.793 nan 8.280 nan 0.000 0.443 119 N N 2.013 120.812 118.700 0.165 0.000 2.710 119 N HA -0.228 4.554 4.740 0.070 0.000 0.249 119 N C 1.097 176.652 175.510 0.074 0.000 1.059 119 N CA 1.603 54.717 53.050 0.107 0.000 0.720 119 N CB -0.980 37.576 38.487 0.115 0.000 0.983 119 N HN 1.275 nan 8.380 nan 0.000 0.544 120 G N -1.344 107.488 108.800 0.052 0.000 2.184 120 G HA2 -0.326 3.676 3.960 0.070 0.000 0.264 120 G HA3 -0.326 3.676 3.960 0.070 0.000 0.264 120 G C -0.000 174.935 174.900 0.059 0.000 0.975 120 G CA 0.756 45.881 45.100 0.041 0.000 0.642 120 G HN 0.875 nan 8.290 nan 0.000 0.536 121 S N 1.227 116.976 115.700 0.083 0.000 2.433 121 S HA 0.659 5.171 4.470 0.070 0.000 0.310 121 S C -2.509 172.156 174.600 0.109 0.000 1.097 121 S CA -1.364 56.892 58.200 0.093 0.000 1.103 121 S CB 1.620 64.882 63.200 0.103 0.000 0.992 121 S HN 0.072 nan 8.310 nan 0.000 0.469 122 P HA 0.139 nan 4.420 nan 0.000 0.267 122 P C 0.088 177.462 177.300 0.124 0.000 1.209 122 P CA -0.052 63.105 63.100 0.095 0.000 0.763 122 P CB 0.971 32.718 31.700 0.079 0.000 0.816 123 S N 2.073 117.870 115.700 0.161 0.000 2.539 123 S HA 0.458 4.970 4.470 0.070 0.000 0.226 123 S C 0.780 175.463 174.600 0.138 0.000 1.054 123 S CA 0.291 58.597 58.200 0.177 0.000 0.910 123 S CB 0.054 63.429 63.200 0.292 0.000 0.818 123 S HN 0.544 nan 8.310 nan 0.000 0.490 124 G N 0.039 108.919 108.800 0.132 0.000 2.601 124 G HA2 0.531 4.533 3.960 0.070 0.000 0.291 124 G HA3 0.531 4.533 3.960 0.070 0.000 0.291 124 G C -2.218 172.737 174.900 0.092 0.000 1.456 124 G CA -0.247 44.924 45.100 0.118 0.000 0.804 124 G HN 0.629 nan 8.290 nan 0.000 0.499 125 V N 0.852 120.818 119.914 0.087 0.000 2.760 125 V HA 0.913 5.075 4.120 0.070 0.000 0.309 125 V C -1.542 174.569 176.094 0.028 0.000 1.077 125 V CA -0.773 61.526 62.300 -0.002 0.000 0.910 125 V CB 1.519 33.377 31.823 0.058 0.000 1.008 125 V HN 1.425 nan 8.190 nan 0.000 0.424 126 Y N 2.710 122.956 120.300 -0.089 0.000 2.609 126 Y HA 0.795 5.387 4.550 0.070 0.000 0.336 126 Y C -0.870 174.904 175.900 -0.209 0.000 1.129 126 Y CA -1.259 56.751 58.100 -0.149 0.000 1.040 126 Y CB 1.464 39.822 38.460 -0.171 0.000 1.310 126 Y HN 0.596 nan 8.280 nan 0.000 0.460 127 Q N 1.572 121.334 119.800 -0.064 0.000 2.222 127 Q HA 0.774 5.156 4.340 0.070 0.000 0.252 127 Q C -0.795 175.067 176.000 -0.230 0.000 0.926 127 Q CA -0.145 55.518 55.803 -0.233 0.000 0.899 127 Q CB 1.546 30.116 28.738 -0.280 0.000 1.250 127 Q HN 1.068 nan 8.270 nan 0.000 0.441 128 C N 0.231 119.263 119.300 -0.446 0.000 3.321 128 C HA 1.015 5.517 4.460 0.070 0.000 0.329 128 C C -1.036 173.571 174.990 -0.638 0.000 1.394 128 C CA -0.637 58.102 59.018 -0.465 0.000 1.291 128 C CB 0.824 28.333 27.740 -0.385 0.000 1.606 128 C HN 0.975 nan 8.230 nan 0.000 0.463 129 A N 1.483 124.023 122.820 -0.466 0.000 2.340 129 A HA 0.800 5.162 4.320 0.070 0.000 0.331 129 A C -0.422 176.992 177.584 -0.284 0.000 1.140 129 A CA -0.437 51.377 52.037 -0.371 0.000 0.801 129 A CB 1.139 19.989 19.000 -0.249 0.000 1.234 129 A HN 1.506 nan 8.150 nan 0.000 0.469 130 M N 2.986 122.496 119.600 -0.150 0.000 2.194 130 M HA 0.250 4.772 4.480 0.070 0.000 0.347 130 M C 0.359 176.624 176.300 -0.058 0.000 1.439 130 M CA -0.134 55.144 55.300 -0.038 0.000 1.131 130 M CB -0.264 32.352 32.600 0.027 0.000 1.733 130 M HN 0.629 nan 8.290 nan 0.000 0.467 131 R N 5.487 125.956 120.500 -0.051 0.000 2.738 131 R HA 0.167 4.549 4.340 0.070 0.000 0.268 131 R C -1.768 174.464 176.300 -0.113 0.000 1.062 131 R CA -1.327 54.731 56.100 -0.069 0.000 1.158 131 R CB -0.483 29.794 30.300 -0.038 0.000 1.046 131 R HN 0.471 nan 8.270 nan 0.000 0.493 132 P HA -0.105 nan 4.420 nan 0.000 0.218 132 P C 0.522 177.597 177.300 -0.375 0.000 1.149 132 P CA 1.214 64.195 63.100 -0.198 0.000 0.817 132 P CB 0.146 31.781 31.700 -0.108 0.000 0.785 133 N N -1.526 117.049 118.700 -0.208 0.000 2.370 133 N HA -0.112 4.670 4.740 0.070 0.000 0.198 133 N C -0.070 175.458 175.510 0.031 0.000 1.156 133 N CA 0.033 53.014 53.050 -0.115 0.000 0.839 133 N CB -1.344 37.171 38.487 0.047 0.000 0.989 133 N HN 0.221 nan 8.380 nan 0.000 0.468 134 H N -1.757 117.426 119.070 0.189 0.000 2.992 134 H HA -0.144 4.446 4.556 0.057 0.000 0.266 134 H C -0.282 175.270 175.328 0.374 0.000 1.200 134 H CA 1.274 57.489 56.048 0.279 0.000 1.135 134 H CB -2.556 27.397 29.762 0.318 0.000 1.282 134 H HN 0.669 nan 8.280 nan 0.000 0.351 135 T N -1.461 113.274 114.554 0.301 0.000 2.910 135 T HA 0.794 5.186 4.350 0.070 0.000 0.287 135 T C 0.625 175.402 174.700 0.128 0.000 1.050 135 T CA -0.615 61.628 62.100 0.238 0.000 1.011 135 T CB 3.128 72.085 68.868 0.149 0.000 1.195 135 T HN 0.377 nan 8.240 nan 0.000 0.540 136 I N -2.098 118.550 120.570 0.131 0.000 2.730 136 I HA 0.615 4.827 4.170 0.070 0.000 0.298 136 I C -0.912 175.293 176.117 0.147 0.000 1.089 136 I CA -1.406 59.933 61.300 0.065 0.000 1.041 136 I CB 2.418 40.411 38.000 -0.011 0.000 1.235 136 I HN 0.515 nan 8.210 nan 0.000 0.423 137 K N 4.264 124.702 120.400 0.064 0.000 2.229 137 K HA 0.442 4.804 4.320 0.070 0.000 0.247 137 K C 0.256 176.912 176.600 0.095 0.000 1.117 137 K CA -0.276 56.059 56.287 0.080 0.000 1.036 137 K CB 1.041 33.524 32.500 -0.028 0.000 1.654 137 K HN 0.882 nan 8.250 nan 0.000 0.405 138 G N 0.053 109.054 108.800 0.335 0.000 2.606 138 G HA2 0.226 4.228 3.960 0.070 0.000 0.262 138 G HA3 0.226 4.228 3.960 0.070 0.000 0.262 138 G C -0.863 173.922 174.900 -0.191 0.000 1.394 138 G CA -0.478 44.625 45.100 0.006 0.000 1.044 138 G HN 0.281 nan 8.290 nan 0.000 0.553 139 S N -0.523 114.798 115.700 -0.631 0.000 2.652 139 S HA 0.647 5.159 4.470 0.070 0.000 0.252 139 S C -1.569 172.720 174.600 -0.518 0.000 1.219 139 S CA -0.708 57.237 58.200 -0.426 0.000 1.151 139 S CB -0.391 62.510 63.200 -0.499 0.000 1.080 139 S HN 0.307 nan 8.310 nan 0.000 0.481 140 F N 3.568 123.426 119.950 -0.153 0.000 2.551 140 F HA 0.643 5.211 4.527 0.068 0.000 0.316 140 F C 0.011 175.918 175.800 0.177 0.000 1.089 140 F CA -0.829 57.144 58.000 -0.046 0.000 0.915 140 F CB 1.683 40.467 39.000 -0.360 0.000 1.186 140 F HN 0.270 nan 8.300 nan 0.000 0.456 141 L N 0.949 122.479 121.223 0.513 0.000 2.260 141 L HA 0.480 4.862 4.340 0.070 0.000 0.265 141 L C -0.112 177.018 176.870 0.435 0.000 1.015 141 L CA -1.360 53.709 54.840 0.381 0.000 0.826 141 L CB 1.130 43.319 42.059 0.217 0.000 1.373 141 L HN 0.520 nan 8.230 nan 0.000 0.450 142 N N 0.448 119.326 118.700 0.296 0.000 2.412 142 N HA 0.086 4.868 4.740 0.070 0.000 0.254 142 N C 0.699 176.416 175.510 0.344 0.000 1.232 142 N CA 1.525 54.730 53.050 0.258 0.000 0.880 142 N CB 1.069 39.654 38.487 0.163 0.000 1.076 142 N HN 0.800 nan 8.380 nan 0.000 0.458 143 G N 1.241 110.213 108.800 0.287 0.000 2.176 143 G HA2 -0.288 3.714 3.960 0.070 0.000 0.232 143 G HA3 -0.288 3.714 3.960 0.070 0.000 0.232 143 G C 0.800 175.798 174.900 0.163 0.000 0.986 143 G CA 0.633 45.900 45.100 0.279 0.000 0.643 143 G HN 0.759 nan 8.290 nan 0.000 0.522 144 S N -0.967 114.827 115.700 0.157 0.000 2.528 144 S HA 0.236 4.748 4.470 0.070 0.000 0.219 144 S C 1.347 175.994 174.600 0.078 0.000 0.985 144 S CA 0.585 58.763 58.200 -0.036 0.000 0.914 144 S CB -0.209 63.133 63.200 0.237 0.000 0.776 144 S HN 0.885 nan 8.310 nan 0.000 0.526 145 C N 2.533 121.878 119.300 0.075 0.000 2.563 145 C HA 0.494 4.996 4.460 0.070 0.000 0.411 145 C C 1.959 176.867 174.990 -0.137 0.000 1.386 145 C CA 0.760 59.728 59.018 -0.083 0.000 1.703 145 C CB -0.773 26.931 27.740 -0.060 0.000 2.596 145 C HN 0.935 nan 8.230 nan 0.000 0.605 146 G N 2.700 111.371 108.800 -0.214 0.000 2.254 146 G HA2 -0.212 3.790 3.960 0.070 0.000 0.225 146 G HA3 -0.212 3.790 3.960 0.070 0.000 0.225 146 G C 0.291 175.143 174.900 -0.080 0.000 1.003 146 G CA 0.189 45.179 45.100 -0.184 0.000 0.622 146 G HN 0.773 nan 8.290 nan 0.000 0.507 147 S N 0.428 116.134 115.700 0.010 0.000 2.560 147 S HA 0.490 5.002 4.470 0.070 0.000 0.284 147 S C 0.653 175.357 174.600 0.174 0.000 1.327 147 S CA 0.290 58.559 58.200 0.113 0.000 1.055 147 S CB 1.587 64.932 63.200 0.242 0.000 0.868 147 S HN 1.599 nan 8.310 nan 0.000 0.506 148 V N 0.607 120.651 119.914 0.216 0.000 2.919 148 V HA 1.020 5.182 4.120 0.070 0.000 0.316 148 V C 0.331 176.705 176.094 0.466 0.000 1.077 148 V CA -0.882 61.593 62.300 0.292 0.000 0.977 148 V CB 1.516 33.475 31.823 0.227 0.000 1.039 148 V HN 0.820 nan 8.190 nan 0.000 0.441 149 G N 1.840 110.908 108.800 0.447 0.000 2.416 149 G HA2 0.831 4.833 3.960 0.070 0.000 0.329 149 G HA3 0.831 4.833 3.960 0.070 0.000 0.329 149 G C -1.213 173.854 174.900 0.278 0.000 1.173 149 G CA -0.594 44.704 45.100 0.329 0.000 0.929 149 G HN 1.523 nan 8.290 nan 0.000 0.475 150 F N -0.580 119.434 119.950 0.106 0.000 2.741 150 F HA 0.664 5.232 4.527 0.069 0.000 0.313 150 F C -1.153 174.621 175.800 -0.043 0.000 1.153 150 F CA -1.555 56.405 58.000 -0.066 0.000 0.931 150 F CB 1.442 40.296 39.000 -0.243 0.000 1.335 150 F HN 0.350 nan 8.300 nan 0.000 0.460 151 N N 0.783 119.402 118.700 -0.135 0.000 2.321 151 N HA 0.687 5.469 4.740 0.070 0.000 0.290 151 N C -1.739 173.389 175.510 -0.637 0.000 1.212 151 N CA -0.497 52.245 53.050 -0.514 0.000 0.767 151 N CB 2.979 41.310 38.487 -0.259 0.000 1.494 151 N HN 0.661 nan 8.380 nan 0.000 0.479 152 I N 0.728 120.520 120.570 -1.297 0.000 2.498 152 I HA 0.301 4.513 4.170 0.070 0.000 0.290 152 I C -1.104 174.755 176.117 -0.429 0.000 1.032 152 I CA -0.705 60.203 61.300 -0.654 0.000 1.073 152 I CB 2.198 39.941 38.000 -0.428 0.000 1.251 152 I HN 0.168 nan 8.210 nan 0.000 0.426 153 D N 6.581 126.854 120.400 -0.211 0.000 2.505 153 D HA 0.379 5.061 4.640 0.070 0.000 0.250 153 D C -0.187 176.071 176.300 -0.070 0.000 1.164 153 D CA -0.068 53.802 54.000 -0.217 0.000 0.870 153 D CB 1.491 42.259 40.800 -0.053 0.000 1.160 153 D HN 0.527 nan 8.370 nan 0.000 0.549 154 Y N 1.110 121.436 120.300 0.043 0.000 2.836 154 Y HA -0.387 4.203 4.550 0.067 0.000 0.470 154 Y C 1.069 176.980 175.900 0.017 0.000 1.158 154 Y CA 1.158 59.279 58.100 0.035 0.000 2.671 154 Y CB -0.984 37.488 38.460 0.021 0.000 1.183 154 Y HN 0.371 nan 8.280 nan 0.000 0.621 155 D N -0.684 119.838 120.400 0.205 0.000 2.513 155 D HA 0.229 4.911 4.640 0.070 0.000 0.222 155 D C -0.861 175.469 176.300 0.050 0.000 1.210 155 D CA 0.234 54.288 54.000 0.089 0.000 0.825 155 D CB 0.484 41.328 40.800 0.073 0.000 1.037 155 D HN 0.348 nan 8.370 nan 0.000 0.506 156 C N 1.471 120.806 119.300 0.059 0.000 2.273 156 C HA 0.531 5.033 4.460 0.070 0.000 0.328 156 C C 0.131 175.086 174.990 -0.058 0.000 1.275 156 C CA -0.407 58.620 59.018 0.015 0.000 1.704 156 C CB -0.285 27.475 27.740 0.035 0.000 2.326 156 C HN -0.064 nan 8.230 nan 0.000 0.517 157 V N 7.039 126.895 119.914 -0.096 0.000 2.385 157 V HA 0.283 4.445 4.120 0.070 0.000 0.269 157 V C 0.505 176.432 176.094 -0.278 0.000 1.043 157 V CA 0.284 62.415 62.300 -0.282 0.000 0.906 157 V CB 1.443 32.953 31.823 -0.522 0.000 0.995 157 V HN 0.969 nan 8.190 nan 0.000 0.467 158 S N 6.007 121.563 115.700 -0.239 0.000 2.434 158 S HA 0.536 5.048 4.470 0.070 0.000 0.318 158 S C -0.382 174.159 174.600 -0.099 0.000 1.062 158 S CA -0.342 57.805 58.200 -0.087 0.000 1.116 158 S CB -0.078 63.091 63.200 -0.052 0.000 0.977 158 S HN 0.443 nan 8.310 nan 0.000 0.480 159 F N 1.858 121.920 119.950 0.186 0.000 2.443 159 F HA 0.230 4.797 4.527 0.066 0.000 0.353 159 F C 1.548 177.350 175.800 0.003 0.000 1.101 159 F CA -0.747 57.311 58.000 0.097 0.000 1.226 159 F CB 0.540 39.557 39.000 0.029 0.000 1.140 159 F HN 0.707 nan 8.300 nan 0.000 0.557 160 C N 1.262 120.615 119.300 0.089 0.000 3.882 160 C HA 0.435 4.936 4.460 0.070 0.000 0.340 160 C C -0.567 174.438 174.990 0.026 0.000 1.563 160 C CA -0.744 58.273 59.018 -0.002 0.000 1.870 160 C CB -1.175 26.497 27.740 -0.114 0.000 2.795 160 C HN 0.724 nan 8.230 nan 0.000 0.692 161 Y N 1.102 121.287 120.300 -0.191 0.000 2.519 161 Y HA 0.694 5.282 4.550 0.064 0.000 0.336 161 Y C -1.153 174.722 175.900 -0.042 0.000 1.089 161 Y CA -1.015 57.012 58.100 -0.121 0.000 1.025 161 Y CB 1.601 39.838 38.460 -0.372 0.000 1.318 161 Y HN 0.284 nan 8.280 nan 0.000 0.452 162 M N 5.423 124.629 119.600 -0.656 0.000 2.327 162 M HA 0.360 4.882 4.480 0.070 0.000 0.298 162 M C -1.949 173.895 176.300 -0.761 0.000 1.065 162 M CA -0.751 54.261 55.300 -0.480 0.000 0.916 162 M CB 1.218 33.621 32.600 -0.329 0.000 1.630 162 M HN 0.931 nan 8.290 nan 0.000 0.442 163 H N 2.794 121.553 119.070 -0.517 0.000 2.610 163 H HA 0.339 4.936 4.556 0.068 0.000 0.336 163 H C -0.312 174.867 175.328 -0.247 0.000 1.087 163 H CA 0.939 56.751 56.048 -0.393 0.000 1.405 163 H CB 0.636 30.142 29.762 -0.428 0.000 1.460 163 H HN 0.741 nan 8.280 nan 0.000 0.538 164 H N 3.810 122.402 119.070 -0.797 0.000 2.824 164 H HA 0.163 4.762 4.556 0.072 0.000 0.238 164 H C 0.192 175.347 175.328 -0.289 0.000 0.931 164 H CA 0.498 56.321 56.048 -0.374 0.000 1.090 164 H CB 0.895 30.579 29.762 -0.131 0.000 1.433 164 H HN 0.598 nan 8.280 nan 0.000 0.437 165 M N -0.209 119.206 119.600 -0.308 0.000 2.949 165 M HA 0.431 4.953 4.480 0.070 0.000 0.270 165 M C -1.891 174.474 176.300 0.108 0.000 1.221 165 M CA -0.796 54.461 55.300 -0.073 0.000 0.818 165 M CB 3.566 36.199 32.600 0.054 0.000 1.635 165 M HN -0.085 nan 8.290 nan 0.000 0.492 166 E N 1.006 121.290 120.200 0.140 0.000 2.256 166 E HA 0.768 5.160 4.350 0.070 0.000 0.267 166 E C -1.923 174.668 176.600 -0.016 0.000 0.892 166 E CA -0.773 55.706 56.400 0.132 0.000 0.775 166 E CB 2.509 32.342 29.700 0.222 0.000 1.207 166 E HN 0.717 nan 8.360 nan 0.000 0.420 167 L N 4.341 125.501 121.223 -0.104 0.000 2.358 167 L HA 0.420 4.802 4.340 0.070 0.000 0.268 167 L C -1.399 175.431 176.870 -0.067 0.000 1.032 167 L CA -2.070 52.709 54.840 -0.102 0.000 0.805 167 L CB 1.284 43.248 42.059 -0.158 0.000 1.253 167 L HN 0.591 nan 8.230 nan 0.000 0.452 168 P HA -0.197 nan 4.420 nan 0.000 0.217 168 P C 1.019 178.304 177.300 -0.024 0.000 1.151 168 P CA 1.652 64.741 63.100 -0.018 0.000 0.849 168 P CB -0.251 31.447 31.700 -0.004 0.000 0.787 169 T N -4.957 109.575 114.554 -0.035 0.000 3.194 169 T HA 0.347 4.739 4.350 0.070 0.000 0.251 169 T C 1.467 176.131 174.700 -0.059 0.000 1.132 169 T CA 0.428 62.507 62.100 -0.035 0.000 1.028 169 T CB -0.993 67.859 68.868 -0.026 0.000 0.976 169 T HN 0.309 nan 8.240 nan 0.000 0.535 170 G N 0.823 109.571 108.800 -0.087 0.000 2.159 170 G HA2 -0.241 3.761 3.960 0.070 0.000 0.256 170 G HA3 -0.241 3.761 3.960 0.070 0.000 0.256 170 G C 0.151 174.873 174.900 -0.298 0.000 0.977 170 G CA 0.114 45.141 45.100 -0.121 0.000 0.652 170 G HN 1.291 nan 8.290 nan 0.000 0.531 171 V N -2.757 116.973 119.914 -0.306 0.000 3.109 171 V HA 0.923 5.085 4.120 0.070 0.000 0.317 171 V C 0.263 176.029 176.094 -0.547 0.000 1.074 171 V CA -1.257 60.831 62.300 -0.353 0.000 1.033 171 V CB 1.341 33.096 31.823 -0.114 0.000 1.111 171 V HN 0.344 nan 8.190 nan 0.000 0.458 172 H N 0.189 119.349 119.070 0.149 0.000 2.622 172 H HA 0.897 5.494 4.556 0.068 0.000 0.363 172 H C -0.075 175.386 175.328 0.222 0.000 1.151 172 H CA 0.160 56.350 56.048 0.237 0.000 1.184 172 H CB 1.876 31.858 29.762 0.367 0.000 1.643 172 H HN 1.160 nan 8.280 nan 0.000 0.531 173 A N 1.280 124.310 122.820 0.350 0.000 2.435 173 A HA 0.872 5.233 4.320 0.070 0.000 0.304 173 A C -0.181 177.649 177.584 0.410 0.000 1.064 173 A CA -0.004 52.239 52.037 0.342 0.000 0.727 173 A CB 1.579 20.566 19.000 -0.021 0.000 1.284 173 A HN 0.902 nan 8.150 nan 0.000 0.415 174 G N -0.735 108.276 108.800 0.352 0.000 2.570 174 G HA2 0.744 4.746 3.960 0.070 0.000 0.310 174 G HA3 0.744 4.746 3.960 0.070 0.000 0.310 174 G C -0.463 174.027 174.900 -0.684 0.000 1.266 174 G CA 0.412 45.288 45.100 -0.373 0.000 0.825 174 G HN 1.646 nan 8.290 nan 0.000 0.483 175 T N -1.885 112.136 114.554 -0.889 0.000 2.888 175 T HA 0.674 5.066 4.350 0.070 0.000 0.288 175 T C -0.586 173.846 174.700 -0.446 0.000 1.063 175 T CA 0.016 61.662 62.100 -0.756 0.000 1.010 175 T CB 1.900 70.206 68.868 -0.936 0.000 1.214 175 T HN 0.783 nan 8.240 nan 0.000 0.533 176 D N 0.278 120.351 120.400 -0.545 0.000 2.478 176 D HA 0.213 4.895 4.640 0.070 0.000 0.269 176 D C 1.090 177.151 176.300 -0.398 0.000 1.232 176 D CA -1.012 52.783 54.000 -0.341 0.000 1.059 176 D CB 0.174 40.757 40.800 -0.362 0.000 1.104 176 D HN 0.277 nan 8.370 nan 0.000 0.566 177 L N -0.453 120.467 121.223 -0.504 0.000 2.650 177 L HA 0.063 4.445 4.340 0.070 0.000 0.235 177 L C 1.087 177.579 176.870 -0.630 0.000 1.149 177 L CA 1.051 55.371 54.840 -0.868 0.000 0.887 177 L CB -1.247 39.669 42.059 -1.905 0.000 1.021 177 L HN 0.547 nan 8.230 nan 0.000 0.441 178 E N -0.779 119.227 120.200 -0.323 0.000 2.498 178 E HA 0.168 4.560 4.350 0.070 0.000 0.203 178 E C 1.279 177.796 176.600 -0.138 0.000 1.013 178 E CA 0.416 56.739 56.400 -0.128 0.000 0.927 178 E CB 0.492 30.158 29.700 -0.056 0.000 1.012 178 E HN 0.452 nan 8.360 nan 0.000 0.482 179 G N 2.636 111.301 108.800 -0.225 0.000 2.157 179 G HA2 -0.314 3.688 3.960 0.070 0.000 0.248 179 G HA3 -0.314 3.688 3.960 0.070 0.000 0.248 179 G C 0.220 174.971 174.900 -0.249 0.000 0.979 179 G CA 0.344 45.312 45.100 -0.221 0.000 0.650 179 G HN 0.170 nan 8.290 nan 0.000 0.529 180 K N 0.352 120.588 120.400 -0.274 0.000 2.248 180 K HA 0.579 4.941 4.320 0.070 0.000 0.281 180 K C 0.129 176.520 176.600 -0.348 0.000 1.054 180 K CA -0.900 55.248 56.287 -0.231 0.000 0.903 180 K CB 0.177 32.556 32.500 -0.201 0.000 1.077 180 K HN -0.024 nan 8.250 nan 0.000 0.474 181 F N 2.991 122.768 119.950 -0.289 0.000 2.589 181 F HA -0.011 4.556 4.527 0.066 0.000 0.352 181 F C 0.215 175.884 175.800 -0.218 0.000 1.168 181 F CA 0.574 58.436 58.000 -0.230 0.000 1.353 181 F CB 0.350 39.289 39.000 -0.100 0.000 1.116 181 F HN 0.445 nan 8.300 nan 0.000 0.608 182 Y N 1.635 122.081 120.300 0.243 0.000 2.326 182 Y HA 0.505 5.084 4.550 0.047 0.000 0.337 182 Y C 0.671 176.734 175.900 0.271 0.000 1.023 182 Y CA -0.081 58.146 58.100 0.211 0.000 1.143 182 Y CB 0.955 39.602 38.460 0.311 0.000 1.183 182 Y HN 0.819 nan 8.280 nan 0.000 0.485 183 G N 4.376 113.168 108.800 -0.014 0.000 2.757 183 G HA2 -0.160 3.842 3.960 0.070 0.000 0.638 183 G HA3 -0.160 3.842 3.960 0.070 0.000 0.638 183 G C -2.433 172.216 174.900 -0.418 0.000 1.344 183 G CA -0.800 44.127 45.100 -0.287 0.000 0.855 183 G HN 0.513 nan 8.290 nan 0.000 0.537 184 P HA 0.323 nan 4.420 nan 0.000 0.249 184 P C -0.145 176.814 177.300 -0.567 0.000 1.544 184 P CA -0.068 62.715 63.100 -0.527 0.000 0.932 184 P CB -0.307 31.144 31.700 -0.414 0.000 1.524 185 F N 1.087 120.937 119.950 -0.167 0.000 2.371 185 F HA 0.331 4.900 4.527 0.069 0.000 0.329 185 F C 1.189 176.508 175.800 -0.801 0.000 1.107 185 F CA -1.096 56.679 58.000 -0.375 0.000 1.137 185 F CB 0.673 39.501 39.000 -0.286 0.000 1.214 185 F HN -0.215 nan 8.300 nan 0.000 0.536 186 V N -1.490 118.129 119.914 -0.492 0.000 2.914 186 V HA 0.533 4.695 4.120 0.070 0.000 0.314 186 V C -1.019 174.836 176.094 -0.399 0.000 1.084 186 V CA -1.204 60.778 62.300 -0.529 0.000 0.963 186 V CB 1.937 33.644 31.823 -0.193 0.000 1.025 186 V HN 0.692 nan 8.190 nan 0.000 0.432 187 D N 2.260 122.557 120.400 -0.171 0.000 2.558 187 D HA 0.332 5.014 4.640 0.070 0.000 0.221 187 D C 0.018 176.443 176.300 0.207 0.000 1.143 187 D CA 0.045 54.133 54.000 0.147 0.000 1.010 187 D CB 0.151 41.171 40.800 0.367 0.000 1.068 187 D HN 0.825 nan 8.370 nan 0.000 0.511 188 R N 0.789 121.347 120.500 0.097 0.000 2.604 188 R HA 0.161 4.543 4.340 0.070 0.000 0.270 188 R C -0.686 175.632 176.300 0.030 0.000 1.052 188 R CA -0.584 55.565 56.100 0.080 0.000 0.902 188 R CB 1.261 31.598 30.300 0.061 0.000 1.233 188 R HN 0.042 nan 8.270 nan 0.000 0.455 189 Q N 1.930 121.739 119.800 0.014 0.000 2.414 189 Q HA 0.063 4.445 4.340 0.070 0.000 0.286 189 Q C -0.266 175.736 176.000 0.002 0.000 0.941 189 Q CA 0.139 55.942 55.803 -0.000 0.000 0.951 189 Q CB 0.842 29.573 28.738 -0.013 0.000 1.188 189 Q HN 0.446 nan 8.270 nan 0.000 0.418 190 T N -0.541 114.018 114.554 0.007 0.000 2.928 190 T HA 0.481 4.873 4.350 0.070 0.000 0.284 190 T C -0.105 174.603 174.700 0.013 0.000 1.008 190 T CA -0.572 61.533 62.100 0.008 0.000 1.057 190 T CB 0.930 69.803 68.868 0.007 0.000 1.018 190 T HN 0.368 nan 8.240 nan 0.000 0.493 191 A N 3.894 126.723 122.820 0.014 0.000 2.561 191 A HA 0.344 4.706 4.320 0.070 0.000 0.251 191 A C 0.156 177.762 177.584 0.037 0.000 1.062 191 A CA 0.440 52.490 52.037 0.021 0.000 0.761 191 A CB -0.259 18.752 19.000 0.018 0.000 0.986 191 A HN 0.843 nan 8.150 nan 0.000 0.510 192 Q N 0.122 119.954 119.800 0.052 0.000 2.377 192 Q HA 0.686 5.068 4.340 0.070 0.000 0.279 192 Q C -0.948 175.117 176.000 0.109 0.000 1.049 192 Q CA -0.570 55.295 55.803 0.104 0.000 0.825 192 Q CB 2.600 31.430 28.738 0.152 0.000 1.401 192 Q HN 1.119 nan 8.270 nan 0.000 0.404 193 A N 0.720 123.642 122.820 0.170 0.000 2.486 193 A HA 0.849 5.211 4.320 0.070 0.000 0.300 193 A C -1.095 176.647 177.584 0.264 0.000 1.048 193 A CA -0.439 51.685 52.037 0.146 0.000 0.696 193 A CB 1.448 20.500 19.000 0.088 0.000 1.278 193 A HN 0.757 nan 8.150 nan 0.000 0.405 194 A N 0.877 123.826 122.820 0.215 0.000 2.483 194 A HA 0.534 4.896 4.320 0.070 0.000 0.238 194 A C 0.946 178.653 177.584 0.205 0.000 1.070 194 A CA 0.599 52.818 52.037 0.302 0.000 0.770 194 A CB -0.170 18.929 19.000 0.164 0.000 1.008 194 A HN 2.003 nan 8.150 nan 0.000 0.497 195 G N 0.294 109.215 108.800 0.201 0.000 2.588 195 G HA2 0.474 4.476 3.960 0.070 0.000 0.281 195 G HA3 0.474 4.476 3.960 0.070 0.000 0.281 195 G C 0.469 175.415 174.900 0.077 0.000 1.236 195 G CA 0.255 45.420 45.100 0.108 0.000 0.969 195 G HN 1.310 nan 8.290 nan 0.000 0.504 196 T N -1.404 113.179 114.554 0.048 0.000 2.940 196 T HA 0.286 4.678 4.350 0.070 0.000 0.309 196 T C -0.254 174.459 174.700 0.021 0.000 1.056 196 T CA -0.213 61.905 62.100 0.030 0.000 1.137 196 T CB 1.405 70.286 68.868 0.022 0.000 0.976 196 T HN 0.430 nan 8.240 nan 0.000 0.547 197 D N -0.145 120.260 120.400 0.008 0.000 2.442 197 D HA 0.641 5.323 4.640 0.070 0.000 0.254 197 D C -0.504 175.782 176.300 -0.024 0.000 1.069 197 D CA -0.296 53.696 54.000 -0.014 0.000 1.017 197 D CB 2.204 42.992 40.800 -0.021 0.000 1.172 197 D HN 0.769 nan 8.370 nan 0.000 0.561 198 T N -0.577 113.949 114.554 -0.048 0.000 2.883 198 T HA 0.459 4.851 4.350 0.070 0.000 0.301 198 T C -0.892 173.730 174.700 -0.131 0.000 1.158 198 T CA -0.525 61.539 62.100 -0.059 0.000 1.007 198 T CB 1.105 69.959 68.868 -0.024 0.000 1.186 198 T HN 0.238 nan 8.240 nan 0.000 0.499 199 T N 3.314 117.728 114.554 -0.232 0.000 2.907 199 T HA 0.376 4.768 4.350 0.070 0.000 0.298 199 T C 0.483 174.970 174.700 -0.355 0.000 1.017 199 T CA -0.142 61.702 62.100 -0.426 0.000 1.118 199 T CB -0.016 68.269 68.868 -0.972 0.000 0.948 199 T HN 0.457 nan 8.240 nan 0.000 0.531 200 I N 4.009 124.418 120.570 -0.269 0.000 2.278 200 I HA 0.043 4.255 4.170 0.070 0.000 0.300 200 I C 1.791 177.836 176.117 -0.121 0.000 1.174 200 I CA -0.214 60.991 61.300 -0.158 0.000 1.347 200 I CB -0.072 37.856 38.000 -0.120 0.000 1.473 200 I HN 0.747 nan 8.210 nan 0.000 0.595 201 T N 4.550 119.079 114.554 -0.042 0.000 2.624 201 T HA -0.255 4.137 4.350 0.070 0.000 0.268 201 T C 1.864 176.608 174.700 0.074 0.000 1.041 201 T CA 1.630 63.821 62.100 0.152 0.000 1.159 201 T CB -0.148 68.907 68.868 0.313 0.000 0.863 201 T HN 0.525 nan 8.240 nan 0.000 0.434 202 L N 1.883 123.059 121.223 -0.079 0.000 2.042 202 L HA -0.113 4.269 4.340 0.070 0.000 0.210 202 L C 1.858 178.742 176.870 0.023 0.000 1.076 202 L CA 1.802 56.581 54.840 -0.103 0.000 0.749 202 L CB -0.861 41.003 42.059 -0.324 0.000 0.893 202 L HN 0.115 nan 8.230 nan 0.000 0.432 203 N N -0.801 117.915 118.700 0.027 0.000 2.188 203 N HA -0.109 4.673 4.740 0.070 0.000 0.184 203 N C 1.879 177.490 175.510 0.168 0.000 1.018 203 N CA 1.560 54.671 53.050 0.102 0.000 0.858 203 N CB -0.529 37.989 38.487 0.052 0.000 0.989 203 N HN 0.278 nan 8.380 nan 0.000 0.426 204 V N 1.450 121.444 119.914 0.133 0.000 2.343 204 V HA -0.163 3.999 4.120 0.070 0.000 0.247 204 V C 2.318 178.552 176.094 0.233 0.000 1.051 204 V CA 1.192 63.619 62.300 0.211 0.000 1.036 204 V CB -0.551 31.420 31.823 0.246 0.000 0.654 204 V HN 0.245 nan 8.190 nan 0.000 0.451 205 L N 0.005 121.321 121.223 0.155 0.000 2.046 205 L HA -0.172 4.210 4.340 0.070 0.000 0.208 205 L C 2.749 179.717 176.870 0.164 0.000 1.077 205 L CA 1.594 56.485 54.840 0.086 0.000 0.747 205 L CB -0.795 41.312 42.059 0.079 0.000 0.896 205 L HN 0.370 nan 8.230 nan 0.000 0.432 206 A N -0.613 122.345 122.820 0.230 0.000 1.902 206 A HA -0.287 4.075 4.320 0.070 0.000 0.217 206 A C 2.003 179.707 177.584 0.200 0.000 1.181 206 A CA 1.696 53.888 52.037 0.258 0.000 0.623 206 A CB -1.115 18.021 19.000 0.227 0.000 0.818 206 A HN 0.640 nan 8.150 nan 0.000 0.443 207 W N 0.634 121.922 121.300 -0.021 0.000 2.363 207 W HA -0.119 4.582 4.660 0.069 0.000 0.296 207 W C 1.676 178.031 176.519 -0.274 0.000 1.212 207 W CA 1.708 58.948 57.345 -0.174 0.000 1.260 207 W CB -0.283 29.139 29.460 -0.063 0.000 1.131 207 W HN 0.253 nan 8.180 nan 0.000 0.530 208 L N -0.794 120.269 121.223 -0.265 0.000 2.093 208 L HA -0.237 4.145 4.340 0.070 0.000 0.208 208 L C 2.251 178.886 176.870 -0.392 0.000 1.085 208 L CA 1.098 55.577 54.840 -0.602 0.000 0.755 208 L CB -1.027 40.691 42.059 -0.569 0.000 0.904 208 L HN -0.037 nan 8.230 nan 0.000 0.435 209 Y N 0.002 120.187 120.300 -0.192 0.000 2.242 209 Y HA -0.194 4.397 4.550 0.069 0.000 0.291 209 Y C 2.624 178.393 175.900 -0.219 0.000 1.137 209 Y CA 1.039 59.056 58.100 -0.137 0.000 1.181 209 Y CB -0.627 37.781 38.460 -0.086 0.000 0.989 209 Y HN 0.116 nan 8.280 nan 0.000 0.527 210 A N -0.088 122.604 122.820 -0.213 0.000 1.902 210 A HA -0.146 4.215 4.320 0.070 0.000 0.217 210 A C 2.467 179.778 177.584 -0.455 0.000 1.181 210 A CA 1.790 53.559 52.037 -0.447 0.000 0.623 210 A CB -1.221 17.197 19.000 -0.969 0.000 0.818 210 A HN 0.395 nan 8.150 nan 0.000 0.443 211 A N -0.560 121.945 122.820 -0.526 0.000 1.908 211 A HA -0.029 4.332 4.320 0.070 0.000 0.218 211 A C 2.240 179.748 177.584 -0.126 0.000 1.181 211 A CA 1.891 53.703 52.037 -0.375 0.000 0.627 211 A CB -0.926 17.795 19.000 -0.465 0.000 0.818 211 A HN 0.399 nan 8.150 nan 0.000 0.445 212 V N 0.226 120.104 119.914 -0.059 0.000 2.307 212 V HA -0.248 3.914 4.120 0.070 0.000 0.245 212 V C 2.390 178.474 176.094 -0.018 0.000 1.045 212 V CA 1.903 64.176 62.300 -0.046 0.000 1.024 212 V CB -0.672 31.136 31.823 -0.024 0.000 0.651 212 V HN 0.577 nan 8.190 nan 0.000 0.449 213 I N 0.505 121.063 120.570 -0.019 0.000 2.335 213 I HA -0.274 3.938 4.170 0.070 0.000 0.251 213 I C 1.844 177.981 176.117 0.034 0.000 1.129 213 I CA 1.745 63.046 61.300 0.002 0.000 1.402 213 I CB -0.473 37.506 38.000 -0.035 0.000 1.069 213 I HN 0.445 nan 8.210 nan 0.000 0.424 214 N N -0.122 118.580 118.700 0.003 0.000 2.336 214 N HA 0.078 4.860 4.740 0.070 0.000 0.189 214 N C 1.222 176.856 175.510 0.206 0.000 1.113 214 N CA 0.601 53.697 53.050 0.077 0.000 0.858 214 N CB 0.840 39.326 38.487 -0.002 0.000 0.970 214 N HN 0.498 nan 8.380 nan 0.000 0.471 215 G N 1.215 110.093 108.800 0.131 0.000 2.617 215 G HA2 -0.201 3.801 3.960 0.070 0.000 0.197 215 G HA3 -0.201 3.801 3.960 0.070 0.000 0.197 215 G C -0.576 174.219 174.900 -0.174 0.000 1.017 215 G CA -0.238 44.840 45.100 -0.036 0.000 0.713 215 G HN 0.430 nan 8.290 nan 0.000 0.481 216 D N 0.027 120.369 120.400 -0.097 0.000 2.185 216 D HA 0.671 5.353 4.640 0.070 0.000 0.247 216 D C 0.460 176.564 176.300 -0.326 0.000 1.027 216 D CA -0.810 53.117 54.000 -0.121 0.000 0.861 216 D CB 1.442 42.285 40.800 0.073 0.000 1.202 216 D HN 0.357 nan 8.370 nan 0.000 0.453 217 R N 0.827 121.073 120.500 -0.424 0.000 2.629 217 R HA 0.147 4.529 4.340 0.070 0.000 0.408 217 R C 1.156 177.023 176.300 -0.722 0.000 1.057 217 R CA -0.644 55.017 56.100 -0.731 0.000 1.119 217 R CB 0.287 30.337 30.300 -0.417 0.000 1.403 217 R HN 0.635 nan 8.270 nan 0.000 0.576 218 W N 1.194 122.153 121.300 -0.567 0.000 2.350 218 W HA -0.205 4.498 4.660 0.072 0.000 0.289 218 W C 0.550 176.915 176.519 -0.257 0.000 1.215 218 W CA 0.855 58.013 57.345 -0.312 0.000 1.236 218 W CB -0.604 28.776 29.460 -0.134 0.000 1.130 218 W HN 0.091 nan 8.180 nan 0.000 0.541 219 F N 0.589 119.978 119.950 -0.936 0.000 2.710 219 F HA 0.354 4.923 4.527 0.071 0.000 0.298 219 F C 1.204 176.757 175.800 -0.412 0.000 1.137 219 F CA -0.723 56.705 58.000 -0.953 0.000 1.444 219 F CB -1.456 36.715 39.000 -1.381 0.000 1.111 219 F HN -0.335 nan 8.300 nan 0.000 0.580 220 L N 2.105 123.003 121.223 -0.542 0.000 2.474 220 L HA 0.157 4.539 4.340 0.070 0.000 0.259 220 L C -0.154 176.654 176.870 -0.103 0.000 1.232 220 L CA -0.297 54.389 54.840 -0.256 0.000 0.821 220 L CB 0.280 42.141 42.059 -0.331 0.000 1.108 220 L HN 0.388 nan 8.230 nan 0.000 0.495 221 N N -0.893 117.789 118.700 -0.030 0.000 2.972 221 N HA 0.289 5.071 4.740 0.070 0.000 0.262 221 N C -0.261 175.230 175.510 -0.031 0.000 1.478 221 N CA -1.110 51.962 53.050 0.037 0.000 0.841 221 N CB 0.760 39.383 38.487 0.227 0.000 1.512 221 N HN 0.460 nan 8.380 nan 0.000 0.548 222 R N -1.032 119.370 120.500 -0.163 0.000 2.310 222 R HA 0.326 4.708 4.340 0.070 0.000 0.202 222 R C -0.499 175.584 176.300 -0.362 0.000 0.933 222 R CA 0.063 55.976 56.100 -0.312 0.000 1.054 222 R CB -0.476 29.558 30.300 -0.443 0.000 0.985 222 R HN 0.314 nan 8.270 nan 0.000 0.489 223 F N 0.239 120.180 119.950 -0.015 0.000 2.362 223 F HA 0.452 5.021 4.527 0.069 0.000 0.311 223 F C 0.994 176.791 175.800 -0.005 0.000 1.161 223 F CA -0.416 57.581 58.000 -0.006 0.000 1.085 223 F CB 1.084 40.085 39.000 0.002 0.000 1.311 223 F HN -0.171 nan 8.300 nan 0.000 0.524 224 T N -1.432 113.260 114.554 0.231 0.000 2.778 224 T HA 0.608 5.000 4.350 0.070 0.000 0.293 224 T C -1.150 173.626 174.700 0.126 0.000 1.144 224 T CA -0.354 61.821 62.100 0.125 0.000 1.010 224 T CB 1.749 70.663 68.868 0.076 0.000 1.325 224 T HN 0.812 nan 8.240 nan 0.000 0.515 225 T N 0.225 114.833 114.554 0.090 0.000 2.802 225 T HA 0.558 4.950 4.350 0.070 0.000 0.311 225 T C -1.075 173.675 174.700 0.083 0.000 1.405 225 T CA -0.365 61.792 62.100 0.095 0.000 1.016 225 T CB 1.567 70.512 68.868 0.128 0.000 1.352 225 T HN 0.670 nan 8.240 nan 0.000 0.498 226 T N 3.986 118.593 114.554 0.090 0.000 2.910 226 T HA 0.261 4.653 4.350 0.070 0.000 0.293 226 T C 1.528 176.296 174.700 0.113 0.000 1.015 226 T CA -0.663 61.486 62.100 0.081 0.000 1.094 226 T CB 0.938 69.849 68.868 0.071 0.000 0.968 226 T HN 0.553 nan 8.240 nan 0.000 0.521 227 L N 3.118 124.397 121.223 0.093 0.000 2.042 227 L HA -0.135 4.247 4.340 0.070 0.000 0.210 227 L C 2.079 179.051 176.870 0.171 0.000 1.076 227 L CA 1.964 56.874 54.840 0.118 0.000 0.749 227 L CB -0.922 41.184 42.059 0.078 0.000 0.893 227 L HN 0.677 nan 8.230 nan 0.000 0.432 228 N N 0.241 119.011 118.700 0.117 0.000 2.084 228 N HA -0.200 4.582 4.740 0.070 0.000 0.190 228 N C 1.350 176.921 175.510 0.101 0.000 1.030 228 N CA 1.764 54.874 53.050 0.101 0.000 0.849 228 N CB 0.008 38.535 38.487 0.067 0.000 1.012 228 N HN 0.392 nan 8.380 nan 0.000 0.423 229 D N -0.153 120.307 120.400 0.100 0.000 2.178 229 D HA -0.123 4.559 4.640 0.070 0.000 0.201 229 D C 1.584 177.935 176.300 0.086 0.000 0.980 229 D CA 0.422 54.468 54.000 0.075 0.000 0.842 229 D CB -0.462 40.378 40.800 0.067 0.000 0.948 229 D HN 0.307 nan 8.370 nan 0.000 0.472 230 F N 1.770 121.729 119.950 0.015 0.000 2.113 230 F HA -0.118 4.450 4.527 0.068 0.000 0.297 230 F C 1.788 177.603 175.800 0.024 0.000 1.103 230 F CA 1.040 59.046 58.000 0.009 0.000 1.248 230 F CB -0.157 38.853 39.000 0.018 0.000 0.999 230 F HN -0.160 nan 8.300 nan 0.000 0.475 231 N N 0.944 119.705 118.700 0.102 0.000 2.364 231 N HA -0.143 4.639 4.740 0.070 0.000 0.183 231 N C 1.972 177.445 175.510 -0.062 0.000 1.022 231 N CA 1.281 54.346 53.050 0.025 0.000 0.883 231 N CB -0.431 38.139 38.487 0.138 0.000 0.965 231 N HN 0.392 nan 8.380 nan 0.000 0.438 232 L N 0.007 121.197 121.223 -0.055 0.000 2.093 232 L HA -0.069 4.313 4.340 0.070 0.000 0.208 232 L C 2.033 178.853 176.870 -0.084 0.000 1.085 232 L CA 0.707 55.519 54.840 -0.047 0.000 0.755 232 L CB -0.324 41.720 42.059 -0.026 0.000 0.904 232 L HN -0.038 nan 8.230 nan 0.000 0.435 233 V N -0.124 119.692 119.914 -0.165 0.000 2.667 233 V HA -0.147 4.015 4.120 0.070 0.000 0.252 233 V C 2.680 178.672 176.094 -0.170 0.000 1.065 233 V CA 1.384 63.593 62.300 -0.153 0.000 1.083 233 V CB -0.642 31.024 31.823 -0.262 0.000 0.692 233 V HN 0.420 nan 8.190 nan 0.000 0.468 234 A N -0.128 122.478 122.820 -0.356 0.000 1.877 234 A HA -0.204 4.158 4.320 0.070 0.000 0.216 234 A C 2.267 179.860 177.584 0.015 0.000 1.186 234 A CA 1.990 53.892 52.037 -0.225 0.000 0.620 234 A CB -0.450 18.442 19.000 -0.181 0.000 0.822 234 A HN 0.437 nan 8.150 nan 0.000 0.443 235 M N -0.614 118.985 119.600 -0.003 0.000 2.108 235 M HA -0.196 4.326 4.480 0.070 0.000 0.261 235 M C 2.114 178.412 176.300 -0.004 0.000 1.066 235 M CA 1.747 57.058 55.300 0.018 0.000 1.107 235 M CB -0.467 32.134 32.600 0.002 0.000 1.356 235 M HN 0.376 nan 8.290 nan 0.000 0.406 236 K N -0.506 119.868 120.400 -0.042 0.000 2.097 236 K HA -0.163 4.199 4.320 0.070 0.000 0.206 236 K C 1.124 177.546 176.600 -0.295 0.000 1.049 236 K CA 1.371 57.552 56.287 -0.176 0.000 0.933 236 K CB -0.097 32.259 32.500 -0.240 0.000 0.717 236 K HN 0.357 nan 8.250 nan 0.000 0.442 237 Y N 0.403 120.683 120.300 -0.034 0.000 2.493 237 Y HA 0.096 4.687 4.550 0.069 0.000 0.275 237 Y C 0.169 176.172 175.900 0.172 0.000 1.183 237 Y CA -0.558 57.561 58.100 0.032 0.000 1.258 237 Y CB -0.119 38.300 38.460 -0.069 0.000 1.108 237 Y HN 0.122 nan 8.280 nan 0.000 0.521 238 N N 0.195 119.016 118.700 0.202 0.000 2.727 238 N HA -0.275 4.507 4.740 0.070 0.000 0.251 238 N C -1.551 174.101 175.510 0.236 0.000 1.040 238 N CA 0.417 53.567 53.050 0.167 0.000 0.712 238 N CB -1.659 36.885 38.487 0.094 0.000 0.912 238 N HN 0.308 nan 8.380 nan 0.000 0.545 239 Y N 0.361 120.696 120.300 0.058 0.000 2.420 239 Y HA 0.423 5.016 4.550 0.071 0.000 0.334 239 Y C 1.027 176.972 175.900 0.075 0.000 1.094 239 Y CA -0.877 57.263 58.100 0.066 0.000 1.126 239 Y CB 1.079 39.583 38.460 0.073 0.000 1.217 239 Y HN 0.096 nan 8.280 nan 0.000 0.462 240 E N 4.110 124.412 120.200 0.170 0.000 2.392 240 E HA 0.117 4.509 4.350 0.070 0.000 0.264 240 E C -2.360 174.389 176.600 0.247 0.000 1.024 240 E CA -1.638 54.859 56.400 0.162 0.000 0.903 240 E CB 0.247 30.017 29.700 0.117 0.000 0.963 240 E HN 0.286 nan 8.360 nan 0.000 0.432 241 P HA -0.028 nan 4.420 nan 0.000 0.269 241 P C -0.812 176.684 177.300 0.328 0.000 1.209 241 P CA -0.197 63.051 63.100 0.246 0.000 0.776 241 P CB 0.439 32.239 31.700 0.166 0.000 0.876 242 L N 3.610 125.065 121.223 0.386 0.000 2.326 242 L HA 0.488 4.870 4.340 0.070 0.000 0.278 242 L C 0.303 177.305 176.870 0.219 0.000 1.092 242 L CA 0.485 55.545 54.840 0.366 0.000 0.810 242 L CB 0.616 42.809 42.059 0.223 0.000 1.153 242 L HN 0.489 nan 8.230 nan 0.000 0.439 243 T N 0.579 115.202 114.554 0.115 0.000 2.927 243 T HA 0.309 4.701 4.350 0.070 0.000 0.286 243 T C 0.493 175.167 174.700 -0.044 0.000 1.040 243 T CA -0.465 61.594 62.100 -0.068 0.000 1.010 243 T CB 1.312 70.000 68.868 -0.301 0.000 1.177 243 T HN 0.529 nan 8.240 nan 0.000 0.546 244 Q N 0.192 119.967 119.800 -0.041 0.000 2.167 244 Q HA -0.077 4.305 4.340 0.070 0.000 0.202 244 Q C 1.410 177.400 176.000 -0.016 0.000 0.970 244 Q CA 1.875 57.671 55.803 -0.011 0.000 0.855 244 Q CB -0.771 27.964 28.738 -0.005 0.000 0.911 244 Q HN 0.748 nan 8.270 nan 0.000 0.438 245 D N -0.843 119.512 120.400 -0.075 0.000 2.117 245 D HA -0.157 4.525 4.640 0.070 0.000 0.197 245 D C 1.604 177.930 176.300 0.043 0.000 0.987 245 D CA 1.217 55.188 54.000 -0.048 0.000 0.829 245 D CB -0.229 40.509 40.800 -0.104 0.000 0.961 245 D HN 0.424 nan 8.370 nan 0.000 0.460 246 H N -0.090 119.007 119.070 0.044 0.000 2.389 246 H HA -0.004 4.588 4.556 0.060 0.000 0.299 246 H C 2.377 177.726 175.328 0.036 0.000 1.081 246 H CA 0.428 56.505 56.048 0.048 0.000 1.345 246 H CB -0.593 29.202 29.762 0.055 0.000 1.393 246 H HN 0.031 nan 8.280 nan 0.000 0.520 247 V N 1.341 121.339 119.914 0.140 0.000 2.295 247 V HA -0.219 3.943 4.120 0.070 0.000 0.246 247 V C 2.010 178.140 176.094 0.060 0.000 1.049 247 V CA 2.004 64.351 62.300 0.078 0.000 1.024 247 V CB -0.319 31.530 31.823 0.043 0.000 0.648 247 V HN 0.330 nan 8.190 nan 0.000 0.447 248 D N 0.085 120.517 120.400 0.054 0.000 2.104 248 D HA -0.141 4.541 4.640 0.070 0.000 0.194 248 D C 2.054 178.380 176.300 0.044 0.000 0.994 248 D CA 1.393 55.416 54.000 0.040 0.000 0.830 248 D CB -0.273 40.548 40.800 0.035 0.000 0.959 248 D HN 0.393 nan 8.370 nan 0.000 0.452 249 I N 0.471 121.085 120.570 0.074 0.000 2.264 249 I HA -0.224 3.988 4.170 0.070 0.000 0.248 249 I C 2.008 178.149 176.117 0.041 0.000 1.111 249 I CA 0.705 62.051 61.300 0.076 0.000 1.382 249 I CB -0.133 37.940 38.000 0.122 0.000 1.060 249 I HN -0.018 nan 8.210 nan 0.000 0.418 250 L N 0.562 121.804 121.223 0.033 0.000 2.622 250 L HA 0.004 4.386 4.340 0.070 0.000 0.233 250 L C 2.421 179.214 176.870 -0.128 0.000 1.156 250 L CA 0.273 55.089 54.840 -0.040 0.000 0.866 250 L CB -0.877 41.207 42.059 0.041 0.000 0.980 250 L HN 0.275 nan 8.230 nan 0.000 0.448 251 G N 1.637 110.401 108.800 -0.060 0.000 2.586 251 G HA2 -0.246 3.756 3.960 0.070 0.000 0.218 251 G HA3 -0.246 3.756 3.960 0.070 0.000 0.218 251 G C -0.608 174.226 174.900 -0.111 0.000 1.216 251 G CA 0.818 45.877 45.100 -0.067 0.000 0.786 251 G HN 0.299 nan 8.290 nan 0.000 0.583 252 P HA -0.091 nan 4.420 nan 0.000 0.216 252 P C 1.974 179.171 177.300 -0.172 0.000 1.157 252 P CA 0.782 63.825 63.100 -0.095 0.000 0.880 252 P CB -0.109 31.559 31.700 -0.053 0.000 0.791 253 L N -1.001 120.052 121.223 -0.283 0.000 2.083 253 L HA -0.113 4.269 4.340 0.070 0.000 0.209 253 L C 2.555 179.034 176.870 -0.651 0.000 1.083 253 L CA 1.821 56.374 54.840 -0.479 0.000 0.752 253 L CB -1.842 39.803 42.059 -0.688 0.000 0.899 253 L HN -0.006 nan 8.230 nan 0.000 0.433 254 S N -0.954 114.379 115.700 -0.612 0.000 2.383 254 S HA -0.147 4.365 4.470 0.070 0.000 0.227 254 S C 2.167 176.698 174.600 -0.115 0.000 1.026 254 S CA 1.125 59.134 58.200 -0.319 0.000 0.981 254 S CB -0.109 63.011 63.200 -0.134 0.000 0.818 254 S HN 0.435 nan 8.310 nan 0.000 0.472 255 A N 0.692 123.443 122.820 -0.115 0.000 1.898 255 A HA -0.078 4.284 4.320 0.070 0.000 0.216 255 A C 2.137 179.693 177.584 -0.047 0.000 1.181 255 A CA 1.574 53.576 52.037 -0.059 0.000 0.620 255 A CB -0.817 18.152 19.000 -0.052 0.000 0.819 255 A HN 0.698 nan 8.150 nan 0.000 0.442 256 Q N -0.350 119.408 119.800 -0.070 0.000 2.224 256 Q HA -0.133 4.249 4.340 0.070 0.000 0.203 256 Q C 1.770 177.762 176.000 -0.012 0.000 0.970 256 Q CA 1.859 57.637 55.803 -0.042 0.000 0.865 256 Q CB -0.082 28.623 28.738 -0.055 0.000 0.922 256 Q HN 0.768 nan 8.270 nan 0.000 0.445 257 T N -5.231 109.326 114.554 0.006 0.000 3.022 257 T HA 0.287 4.679 4.350 0.070 0.000 0.250 257 T C 1.191 175.921 174.700 0.050 0.000 1.060 257 T CA 0.465 62.600 62.100 0.058 0.000 1.013 257 T CB 0.651 69.620 68.868 0.168 0.000 0.982 257 T HN 0.394 nan 8.240 nan 0.000 0.508 258 G N 1.779 110.600 108.800 0.036 0.000 2.179 258 G HA2 -0.217 3.785 3.960 0.070 0.000 0.257 258 G HA3 -0.217 3.785 3.960 0.070 0.000 0.257 258 G C -0.038 174.889 174.900 0.046 0.000 1.010 258 G CA 0.315 45.431 45.100 0.027 0.000 0.736 258 G HN 0.684 nan 8.290 nan 0.000 0.513 259 I N 1.093 121.729 120.570 0.111 0.000 2.355 259 I HA 0.571 4.783 4.170 0.070 0.000 0.288 259 I C 0.928 177.146 176.117 0.169 0.000 0.999 259 I CA -0.698 60.674 61.300 0.121 0.000 1.163 259 I CB 1.643 39.716 38.000 0.122 0.000 1.316 259 I HN 0.260 nan 8.210 nan 0.000 0.454 260 A N 5.633 128.506 122.820 0.089 0.000 2.540 260 A HA 0.177 4.539 4.320 0.070 0.000 0.239 260 A C 1.349 179.003 177.584 0.116 0.000 1.061 260 A CA -0.225 51.861 52.037 0.083 0.000 0.758 260 A CB 0.424 19.449 19.000 0.041 0.000 0.991 260 A HN 0.667 nan 8.150 nan 0.000 0.502 261 V N 3.268 123.261 119.914 0.131 0.000 2.252 261 V HA -0.298 3.864 4.120 0.070 0.000 0.249 261 V C 2.408 178.512 176.094 0.017 0.000 1.056 261 V CA 2.430 64.810 62.300 0.133 0.000 1.022 261 V CB -0.979 30.897 31.823 0.089 0.000 0.641 261 V HN 0.838 nan 8.190 nan 0.000 0.445 262 L N -0.279 120.946 121.223 0.002 0.000 2.191 262 L HA -0.161 4.221 4.340 0.070 0.000 0.212 262 L C 2.265 179.128 176.870 -0.011 0.000 1.103 262 L CA 1.235 56.060 54.840 -0.026 0.000 0.769 262 L CB -0.664 41.397 42.059 0.004 0.000 0.908 262 L HN 0.386 nan 8.230 nan 0.000 0.438 263 D N -0.397 120.007 120.400 0.006 0.000 2.149 263 D HA -0.173 4.509 4.640 0.070 0.000 0.201 263 D C 2.067 178.353 176.300 -0.023 0.000 0.972 263 D CA 1.039 55.045 54.000 0.010 0.000 0.835 263 D CB 0.067 40.872 40.800 0.008 0.000 0.966 263 D HN 0.181 nan 8.370 nan 0.000 0.476 264 M N 0.191 119.751 119.600 -0.067 0.000 2.229 264 M HA -0.078 4.444 4.480 0.070 0.000 0.264 264 M C 1.948 178.170 176.300 -0.130 0.000 1.063 264 M CA 1.095 56.303 55.300 -0.154 0.000 1.114 264 M CB -0.354 32.045 32.600 -0.335 0.000 1.387 264 M HN -0.020 nan 8.290 nan 0.000 0.420 265 C N -0.134 119.077 119.300 -0.150 0.000 2.425 265 C HA -0.030 4.472 4.460 0.070 0.000 0.277 265 C C 2.868 177.871 174.990 0.022 0.000 1.280 265 C CA 0.909 59.786 59.018 -0.236 0.000 1.744 265 C CB -1.728 25.718 27.740 -0.490 0.000 1.989 265 C HN 0.705 nan 8.230 nan 0.000 0.491 266 A N 0.519 123.361 122.820 0.036 0.000 1.902 266 A HA 0.060 4.422 4.320 0.070 0.000 0.217 266 A C 2.366 179.985 177.584 0.058 0.000 1.181 266 A CA 2.021 54.109 52.037 0.085 0.000 0.623 266 A CB -0.854 18.216 19.000 0.117 0.000 0.818 266 A HN 0.565 nan 8.150 nan 0.000 0.443 267 A N -0.451 122.386 122.820 0.028 0.000 1.902 267 A HA -0.060 4.302 4.320 0.070 0.000 0.217 267 A C 2.213 179.784 177.584 -0.021 0.000 1.181 267 A CA 1.490 53.536 52.037 0.015 0.000 0.623 267 A CB -0.558 18.454 19.000 0.019 0.000 0.818 267 A HN 0.521 nan 8.150 nan 0.000 0.443 268 L N -0.799 120.411 121.223 -0.020 0.000 2.056 268 L HA -0.169 4.213 4.340 0.070 0.000 0.207 268 L C 2.592 179.433 176.870 -0.048 0.000 1.078 268 L CA 2.136 56.960 54.840 -0.026 0.000 0.749 268 L CB -0.358 41.742 42.059 0.068 0.000 0.901 268 L HN 0.517 nan 8.230 nan 0.000 0.433 269 K N 0.089 120.516 120.400 0.046 0.000 2.074 269 K HA -0.300 4.062 4.320 0.070 0.000 0.209 269 K C 1.976 178.483 176.600 -0.155 0.000 1.048 269 K CA 2.074 58.315 56.287 -0.078 0.000 0.926 269 K CB -0.081 32.434 32.500 0.024 0.000 0.713 269 K HN 0.336 nan 8.250 nan 0.000 0.444 270 E N 0.304 120.449 120.200 -0.091 0.000 2.072 270 E HA -0.163 4.229 4.350 0.070 0.000 0.191 270 E C 2.026 178.574 176.600 -0.088 0.000 0.985 270 E CA 0.941 57.290 56.400 -0.084 0.000 0.801 270 E CB 0.007 29.690 29.700 -0.028 0.000 0.750 270 E HN 0.320 nan 8.360 nan 0.000 0.452 271 L N 0.524 121.689 121.223 -0.097 0.000 2.083 271 L HA -0.194 4.188 4.340 0.070 0.000 0.209 271 L C 2.496 179.269 176.870 -0.162 0.000 1.083 271 L CA 0.802 55.591 54.840 -0.084 0.000 0.752 271 L CB -0.290 41.709 42.059 -0.100 0.000 0.899 271 L HN 0.270 nan 8.230 nan 0.000 0.433 272 L N -0.902 120.119 121.223 -0.337 0.000 2.141 272 L HA -0.203 4.179 4.340 0.070 0.000 0.209 272 L C 2.582 179.078 176.870 -0.622 0.000 1.094 272 L CA 1.198 55.641 54.840 -0.662 0.000 0.763 272 L CB -0.309 41.071 42.059 -1.133 0.000 0.908 272 L HN 0.363 nan 8.230 nan 0.000 0.437 273 Q N -0.673 118.914 119.800 -0.354 0.000 2.212 273 Q HA -0.040 4.342 4.340 0.070 0.000 0.199 273 Q C 1.422 177.409 176.000 -0.022 0.000 0.950 273 Q CA 0.877 56.611 55.803 -0.116 0.000 0.863 273 Q CB 0.186 28.874 28.738 -0.083 0.000 0.944 273 Q HN 0.503 nan 8.270 nan 0.000 0.465 274 N N -0.730 117.954 118.700 -0.027 0.000 2.294 274 N HA 0.144 4.926 4.740 0.070 0.000 0.186 274 N C 0.557 176.096 175.510 0.048 0.000 1.107 274 N CA 1.019 54.082 53.050 0.023 0.000 0.884 274 N CB 1.563 40.072 38.487 0.037 0.000 1.030 274 N HN 0.214 nan 8.380 nan 0.000 0.482 275 G N 1.133 109.958 108.800 0.042 0.000 2.685 275 G HA2 -0.209 3.793 3.960 0.070 0.000 0.387 275 G HA3 -0.209 3.793 3.960 0.070 0.000 0.387 275 G C 0.493 175.480 174.900 0.146 0.000 1.324 275 G CA -0.163 44.983 45.100 0.077 0.000 0.878 275 G HN -0.062 nan 8.290 nan 0.000 0.527 276 M N 0.200 119.901 119.600 0.167 0.000 2.447 276 M HA 0.062 4.584 4.480 0.070 0.000 0.264 276 M C 1.370 177.770 176.300 0.165 0.000 1.095 276 M CA 1.451 56.911 55.300 0.267 0.000 1.125 276 M CB -1.209 31.522 32.600 0.219 0.000 1.389 276 M HN 0.869 nan 8.290 nan 0.000 0.459 277 N N 0.642 119.393 118.700 0.085 0.000 2.783 277 N HA -0.131 4.651 4.740 0.070 0.000 0.247 277 N C 0.659 176.141 175.510 -0.047 0.000 1.089 277 N CA 0.778 53.836 53.050 0.014 0.000 0.690 277 N CB -1.989 36.500 38.487 0.004 0.000 0.991 277 N HN 0.634 nan 8.380 nan 0.000 0.552 278 G N -1.394 107.396 108.800 -0.017 0.000 2.166 278 G HA2 -0.408 3.594 3.960 0.070 0.000 0.260 278 G HA3 -0.408 3.594 3.960 0.070 0.000 0.260 278 G C 0.203 175.053 174.900 -0.084 0.000 0.986 278 G CA 0.912 45.991 45.100 -0.036 0.000 0.683 278 G HN 0.640 nan 8.290 nan 0.000 0.527 279 R N -0.212 120.209 120.500 -0.132 0.000 2.674 279 R HA 0.724 5.106 4.340 0.070 0.000 0.266 279 R C 0.367 176.661 176.300 -0.010 0.000 1.016 279 R CA -0.008 55.938 56.100 -0.256 0.000 1.062 279 R CB 1.094 30.899 30.300 -0.824 0.000 1.142 279 R HN 0.353 nan 8.270 nan 0.000 0.517 280 T N -1.887 112.690 114.554 0.039 0.000 2.924 280 T HA 0.650 5.042 4.350 0.070 0.000 0.291 280 T C -0.071 174.851 174.700 0.369 0.000 1.045 280 T CA -0.831 61.394 62.100 0.208 0.000 1.015 280 T CB 1.146 70.096 68.868 0.136 0.000 1.103 280 T HN 0.367 nan 8.240 nan 0.000 0.496 281 I N 2.425 123.187 120.570 0.319 0.000 2.418 281 I HA 0.319 4.531 4.170 0.070 0.000 0.287 281 I C 0.241 176.392 176.117 0.057 0.000 1.008 281 I CA -1.128 60.245 61.300 0.123 0.000 1.104 281 I CB 1.607 39.451 38.000 -0.259 0.000 1.264 281 I HN 0.771 nan 8.210 nan 0.000 0.438 282 L N 6.755 127.967 121.223 -0.019 0.000 3.781 282 L HA -0.322 4.060 4.340 0.070 0.000 0.426 282 L C 1.238 178.227 176.870 0.199 0.000 1.197 282 L CA 0.870 55.732 54.840 0.037 0.000 0.907 282 L CB -1.615 40.386 42.059 -0.096 0.000 1.812 282 L HN 1.172 nan 8.230 nan 0.000 0.956 283 G N -1.402 107.505 108.800 0.178 0.000 2.205 283 G HA2 -0.332 3.670 3.960 0.070 0.000 0.261 283 G HA3 -0.332 3.670 3.960 0.070 0.000 0.261 283 G C 0.255 175.276 174.900 0.202 0.000 0.980 283 G CA 0.519 45.722 45.100 0.172 0.000 0.632 283 G HN 0.654 nan 8.290 nan 0.000 0.533 284 S N -0.172 115.707 115.700 0.298 0.000 2.525 284 S HA 0.623 5.135 4.470 0.070 0.000 0.290 284 S C 1.527 176.285 174.600 0.264 0.000 1.152 284 S CA 0.870 59.241 58.200 0.285 0.000 1.072 284 S CB 1.393 64.813 63.200 0.365 0.000 1.027 284 S HN 1.000 nan 8.310 nan 0.000 0.500 285 T N 1.794 116.453 114.554 0.175 0.000 3.107 285 T HA 0.278 4.670 4.350 0.070 0.000 0.249 285 T C 0.687 175.478 174.700 0.151 0.000 1.096 285 T CA 0.037 62.229 62.100 0.153 0.000 1.012 285 T CB -0.851 68.074 68.868 0.096 0.000 0.977 285 T HN 0.660 nan 8.240 nan 0.000 0.527 286 I N -2.086 118.566 120.570 0.136 0.000 3.108 286 I HA 0.627 4.839 4.170 0.070 0.000 0.312 286 I C -1.001 175.140 176.117 0.040 0.000 1.095 286 I CA -2.129 59.221 61.300 0.083 0.000 1.000 286 I CB 1.844 39.853 38.000 0.015 0.000 1.229 286 I HN -0.198 nan 8.210 nan 0.000 0.454 287 L N 2.889 124.116 121.223 0.007 0.000 2.315 287 L HA 0.341 4.723 4.340 0.070 0.000 0.283 287 L C 0.265 176.863 176.870 -0.453 0.000 1.089 287 L CA -0.195 54.591 54.840 -0.090 0.000 0.833 287 L CB 0.144 42.291 42.059 0.147 0.000 1.170 287 L HN 0.542 nan 8.230 nan 0.000 0.442 288 E N 3.282 122.747 120.200 -1.225 0.000 2.313 288 E HA 0.037 4.429 4.350 0.070 0.000 0.276 288 E C -0.105 176.200 176.600 -0.492 0.000 1.031 288 E CA -0.006 55.829 56.400 -0.942 0.000 0.857 288 E CB 1.453 30.309 29.700 -1.406 0.000 1.040 288 E HN 0.564 nan 8.360 nan 0.000 0.408 289 D N 1.692 121.921 120.400 -0.284 0.000 2.599 289 D HA 0.011 4.693 4.640 0.070 0.000 0.249 289 D C 0.081 176.294 176.300 -0.144 0.000 1.313 289 D CA -0.050 53.852 54.000 -0.163 0.000 0.815 289 D CB 0.087 40.769 40.800 -0.197 0.000 1.077 289 D HN 0.300 nan 8.370 nan 0.000 0.492 290 E N -0.013 120.069 120.200 -0.197 0.000 2.496 290 E HA 0.175 4.567 4.350 0.070 0.000 0.200 290 E C -0.745 175.582 176.600 -0.455 0.000 1.016 290 E CA -0.219 55.982 56.400 -0.332 0.000 0.962 290 E CB 0.352 29.780 29.700 -0.453 0.000 1.071 290 E HN 0.200 nan 8.360 nan 0.000 0.457 291 F N 0.858 120.804 119.950 -0.005 0.000 2.499 291 F HA 0.153 4.721 4.527 0.070 0.000 0.333 291 F C 0.860 176.733 175.800 0.121 0.000 1.138 291 F CA -0.991 57.072 58.000 0.104 0.000 0.945 291 F CB 1.528 40.702 39.000 0.291 0.000 1.181 291 F HN -0.203 nan 8.300 nan 0.000 0.435 292 T N 0.235 114.956 114.554 0.278 0.000 2.816 292 T HA 0.276 4.668 4.350 0.070 0.000 0.282 292 T C -2.064 172.795 174.700 0.266 0.000 0.993 292 T CA -1.809 60.431 62.100 0.233 0.000 0.994 292 T CB 1.470 70.472 68.868 0.223 0.000 1.025 292 T HN 0.230 nan 8.240 nan 0.000 0.529 293 P HA -0.022 nan 4.420 nan 0.000 0.218 293 P C 1.169 178.577 177.300 0.181 0.000 1.148 293 P CA 0.629 63.833 63.100 0.172 0.000 0.822 293 P CB -0.127 31.653 31.700 0.134 0.000 0.784 294 F N 1.039 121.053 119.950 0.107 0.000 2.134 294 F HA -0.179 4.397 4.527 0.082 0.000 0.299 294 F C 1.582 177.457 175.800 0.125 0.000 1.097 294 F CA 1.648 59.709 58.000 0.102 0.000 1.264 294 F CB -0.648 38.412 39.000 0.100 0.000 1.001 294 F HN -0.172 nan 8.300 nan 0.000 0.479 295 D N 0.190 120.700 120.400 0.184 0.000 2.144 295 D HA -0.157 4.525 4.640 0.070 0.000 0.199 295 D C 2.557 178.920 176.300 0.105 0.000 0.984 295 D CA 1.524 55.595 54.000 0.119 0.000 0.834 295 D CB -0.635 40.363 40.800 0.330 0.000 0.955 295 D HN 0.277 nan 8.370 nan 0.000 0.465 296 V N 0.660 120.687 119.914 0.189 0.000 2.307 296 V HA -0.189 3.973 4.120 0.070 0.000 0.245 296 V C 2.674 178.795 176.094 0.045 0.000 1.045 296 V CA 0.999 63.417 62.300 0.197 0.000 1.024 296 V CB -0.440 31.451 31.823 0.114 0.000 0.651 296 V HN 0.056 nan 8.190 nan 0.000 0.449 297 V N 0.273 120.150 119.914 -0.062 0.000 2.407 297 V HA -0.265 3.897 4.120 0.070 0.000 0.248 297 V C 2.603 178.592 176.094 -0.174 0.000 1.055 297 V CA 2.376 64.609 62.300 -0.111 0.000 1.049 297 V CB -0.816 30.935 31.823 -0.120 0.000 0.662 297 V HN 0.536 nan 8.190 nan 0.000 0.455 298 R N -0.129 120.169 120.500 -0.337 0.000 2.080 298 R HA -0.251 4.131 4.340 0.070 0.000 0.236 298 R C 2.380 178.583 176.300 -0.162 0.000 1.137 298 R CA 2.418 58.309 56.100 -0.347 0.000 0.943 298 R CB -0.254 29.712 30.300 -0.557 0.000 0.846 298 R HN 0.628 nan 8.270 nan 0.000 0.431 299 Q N -0.030 119.713 119.800 -0.095 0.000 2.033 299 Q HA -0.024 4.358 4.340 0.070 0.000 0.196 299 Q C 0.544 176.563 176.000 0.031 0.000 0.970 299 Q CA 1.051 56.832 55.803 -0.036 0.000 0.828 299 Q CB 0.122 28.826 28.738 -0.057 0.000 0.895 299 Q HN 0.401 nan 8.270 nan 0.000 0.440 300 C N 1.627 120.985 119.300 0.097 0.000 2.767 300 C HA 0.161 4.663 4.460 0.070 0.000 0.353 300 C C 0.997 175.990 174.990 0.006 0.000 1.376 300 C CA -0.434 58.623 59.018 0.065 0.000 2.284 300 C CB 0.257 28.019 27.740 0.037 0.000 2.535 300 C HN 0.621 nan 8.230 nan 0.000 0.745 301 S N 0.420 116.116 115.700 -0.006 0.000 2.646 301 S HA 0.466 4.978 4.470 0.070 0.000 0.276 301 S C 0.871 175.457 174.600 -0.024 0.000 1.222 301 S CA 0.051 58.239 58.200 -0.021 0.000 1.014 301 S CB 1.308 64.488 63.200 -0.033 0.000 0.991 301 S HN 1.025 nan 8.310 nan 0.000 0.533 302 G N 0.157 108.942 108.800 -0.025 0.000 2.848 302 G HA2 0.267 4.269 3.960 0.070 0.000 0.208 302 G HA3 0.267 4.269 3.960 0.070 0.000 0.208 302 G C -0.076 174.811 174.900 -0.022 0.000 1.152 302 G CA 0.021 45.107 45.100 -0.024 0.000 0.789 302 G HN 0.625 nan 8.290 nan 0.000 0.531 303 V N 1.651 121.550 119.914 -0.025 0.000 2.409 303 V HA 0.367 4.529 4.120 0.070 0.000 0.291 303 V C 0.500 176.585 176.094 -0.016 0.000 1.020 303 V CA -0.821 61.465 62.300 -0.023 0.000 0.848 303 V CB 1.284 33.087 31.823 -0.033 0.000 0.990 303 V HN 0.297 nan 8.190 nan 0.000 0.430 304 T N 1.405 115.964 114.554 0.007 0.000 2.868 304 T HA 0.265 4.657 4.350 0.070 0.000 0.292 304 T C 0.935 175.691 174.700 0.092 0.000 1.028 304 T CA -0.139 61.987 62.100 0.043 0.000 1.059 304 T CB 0.800 69.695 68.868 0.045 0.000 0.991 304 T HN 0.315 nan 8.240 nan 0.000 0.531 305 F N 1.828 121.759 119.950 -0.032 0.000 2.051 305 F HA 0.048 4.616 4.527 0.069 0.000 0.296 305 F C 1.644 177.427 175.800 -0.029 0.000 1.122 305 F CA 1.524 59.507 58.000 -0.029 0.000 1.201 305 F CB -0.801 38.179 39.000 -0.033 0.000 0.978 305 F HN 0.920 nan 8.300 nan 0.000 0.472 306 Q N 0.000 119.949 119.800 0.248 0.000 2.315 306 Q HA 0.000 4.382 4.340 0.070 0.000 0.214 306 Q CA 0.000 55.861 55.803 0.097 0.000 1.022 306 Q CB 0.000 28.794 28.738 0.094 0.000 1.108 306 Q HN 0.000 nan 8.270 nan 0.000 0.481