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 3e91_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 FTPFDVVRQC DATA SEQUENCE SGVTF 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 58.217 58.200 0.028 0.000 1.107 1 S CB 0.000 63.217 63.200 0.029 0.000 0.593 2 G N 0.730 109.560 108.800 0.050 0.000 2.525 2 G HA2 0.584 4.546 3.960 0.002 0.000 0.276 2 G HA3 0.584 4.546 3.960 0.002 0.000 0.276 2 G C -1.162 173.826 174.900 0.147 0.000 1.388 2 G CA -0.608 44.541 45.100 0.081 0.000 1.050 2 G HN 0.918 nan 8.290 nan 0.000 0.520 3 F N 0.580 120.509 119.950 -0.035 0.000 2.771 3 F HA 0.483 5.011 4.527 0.002 0.000 0.365 3 F C 0.510 176.302 175.800 -0.013 0.000 1.169 3 F CA -0.876 57.080 58.000 -0.073 0.000 1.093 3 F CB 0.981 39.885 39.000 -0.160 0.000 1.363 3 F HN 0.176 nan 8.300 nan 0.000 0.496 4 R N 2.512 122.856 120.500 -0.260 0.000 2.608 4 R HA 0.390 4.731 4.340 0.002 0.000 0.255 4 R C -0.521 175.789 176.300 0.016 0.000 1.086 4 R CA -1.065 54.994 56.100 -0.069 0.000 1.125 4 R CB 1.375 31.638 30.300 -0.061 0.000 1.193 4 R HN 0.462 nan 8.270 nan 0.000 0.553 5 K N 1.947 122.464 120.400 0.195 0.000 2.257 5 K HA 0.251 4.572 4.320 0.002 0.000 0.270 5 K C -0.448 176.153 176.600 0.003 0.000 1.098 5 K CA -0.013 56.416 56.287 0.236 0.000 0.943 5 K CB 0.450 32.975 32.500 0.040 0.000 1.316 5 K HN 0.370 nan 8.250 nan 0.000 0.447 6 M N 2.917 122.495 119.600 -0.038 0.000 2.233 6 M HA 0.308 4.789 4.480 0.002 0.000 0.355 6 M C 0.075 176.253 176.300 -0.203 0.000 1.191 6 M CA -0.535 54.693 55.300 -0.120 0.000 1.101 6 M CB 1.718 34.230 32.600 -0.147 0.000 1.592 6 M HN 0.574 nan 8.290 nan 0.000 0.461 7 A N 2.674 125.390 122.820 -0.174 0.000 2.271 7 A HA 0.710 5.031 4.320 0.002 0.000 0.288 7 A C -0.681 176.765 177.584 -0.229 0.000 1.094 7 A CA -0.513 51.390 52.037 -0.222 0.000 0.828 7 A CB 0.372 19.298 19.000 -0.123 0.000 1.091 7 A HN 0.663 nan 8.150 nan 0.000 0.493 8 F N 0.365 120.236 119.950 -0.132 0.000 2.450 8 F HA 0.340 4.868 4.527 0.001 0.000 0.339 8 F C -1.649 174.164 175.800 0.022 0.000 1.146 8 F CA -1.327 56.611 58.000 -0.103 0.000 1.267 8 F CB -0.030 38.862 39.000 -0.179 0.000 1.178 8 F HN 0.282 nan 8.300 nan 0.000 0.585 9 P HA 0.002 nan 4.420 nan 0.000 0.264 9 P C 0.120 177.553 177.300 0.221 0.000 1.193 9 P CA 0.327 63.542 63.100 0.192 0.000 0.763 9 P CB 0.546 32.350 31.700 0.174 0.000 0.810 10 S N 1.430 117.245 115.700 0.192 0.000 2.535 10 S HA 0.059 4.530 4.470 0.002 0.000 0.214 10 S C 2.079 176.691 174.600 0.021 0.000 0.980 10 S CA 0.370 58.679 58.200 0.182 0.000 0.907 10 S CB -0.804 62.536 63.200 0.234 0.000 0.790 10 S HN 0.462 nan 8.310 nan 0.000 0.510 11 G N 3.292 112.112 108.800 0.034 0.000 2.649 11 G HA2 -0.327 3.634 3.960 0.002 0.000 0.220 11 G HA3 -0.327 3.634 3.960 0.002 0.000 0.220 11 G C 1.466 176.341 174.900 -0.042 0.000 1.189 11 G CA 1.244 46.348 45.100 0.006 0.000 0.777 11 G HN 0.595 nan 8.290 nan 0.000 0.602 12 K N -0.098 120.256 120.400 -0.076 0.000 2.152 12 K HA -0.009 4.312 4.320 0.002 0.000 0.206 12 K C 2.493 179.003 176.600 -0.149 0.000 1.048 12 K CA 1.137 57.358 56.287 -0.110 0.000 0.933 12 K CB -0.208 32.215 32.500 -0.129 0.000 0.721 12 K HN 0.331 nan 8.250 nan 0.000 0.447 13 V N 1.462 121.225 119.914 -0.252 0.000 2.535 13 V HA -0.126 3.995 4.120 0.002 0.000 0.246 13 V C 1.888 177.924 176.094 -0.098 0.000 1.045 13 V CA 1.250 63.410 62.300 -0.232 0.000 1.058 13 V CB -0.315 31.157 31.823 -0.585 0.000 0.689 13 V HN 0.275 nan 8.190 nan 0.000 0.461 14 E N 0.888 121.046 120.200 -0.069 0.000 2.114 14 E HA -0.241 4.111 4.350 0.002 0.000 0.199 14 E C 2.237 178.834 176.600 -0.005 0.000 1.008 14 E CA 1.488 57.881 56.400 -0.012 0.000 0.810 14 E CB -0.481 29.224 29.700 0.009 0.000 0.739 14 E HN 0.643 nan 8.360 nan 0.000 0.456 15 G N 0.071 108.855 108.800 -0.028 0.000 2.498 15 G HA2 -0.223 3.738 3.960 0.002 0.000 0.219 15 G HA3 -0.223 3.738 3.960 0.002 0.000 0.219 15 G C 1.196 176.072 174.900 -0.041 0.000 1.119 15 G CA 0.869 45.949 45.100 -0.034 0.000 0.766 15 G HN 0.318 nan 8.290 nan 0.000 0.552 16 C N 0.696 119.980 119.300 -0.027 0.000 3.000 16 C HA 0.497 4.958 4.460 0.002 0.000 0.286 16 C C 0.394 175.428 174.990 0.072 0.000 1.343 16 C CA -1.124 57.892 59.018 -0.003 0.000 1.742 16 C CB -1.017 26.682 27.740 -0.069 0.000 2.200 16 C HN 0.194 nan 8.230 nan 0.000 0.621 17 M N 2.581 122.221 119.600 0.066 0.000 2.188 17 M HA 0.528 5.009 4.480 0.002 0.000 0.357 17 M C -0.025 176.330 176.300 0.092 0.000 1.204 17 M CA 0.109 55.442 55.300 0.055 0.000 1.095 17 M CB 0.834 33.452 32.600 0.029 0.000 1.604 17 M HN 0.267 nan 8.290 nan 0.000 0.464 18 V N 1.162 121.109 119.914 0.054 0.000 3.156 18 V HA 0.646 4.767 4.120 0.002 0.000 0.310 18 V C -0.990 175.094 176.094 -0.017 0.000 1.234 18 V CA -1.024 61.288 62.300 0.021 0.000 1.065 18 V CB 2.185 33.988 31.823 -0.034 0.000 1.088 18 V HN 0.834 nan 8.190 nan 0.000 0.451 19 Q N 0.461 120.243 119.800 -0.031 0.000 2.322 19 Q HA 0.724 5.065 4.340 0.002 0.000 0.265 19 Q C -1.770 174.207 176.000 -0.038 0.000 0.985 19 Q CA -0.581 55.209 55.803 -0.021 0.000 0.849 19 Q CB 2.072 30.811 28.738 0.001 0.000 1.274 19 Q HN 0.783 nan 8.270 nan 0.000 0.449 20 V N 3.329 123.225 119.914 -0.029 0.000 2.448 20 V HA 0.522 4.644 4.120 0.002 0.000 0.295 20 V C -0.517 175.589 176.094 0.021 0.000 1.025 20 V CA -0.471 61.822 62.300 -0.012 0.000 0.859 20 V CB 1.976 33.778 31.823 -0.035 0.000 0.988 20 V HN 0.833 nan 8.190 nan 0.000 0.431 21 T N 3.151 117.733 114.554 0.046 0.000 2.886 21 T HA 0.392 4.743 4.350 0.002 0.000 0.292 21 T C -0.807 173.902 174.700 0.014 0.000 1.012 21 T CA -0.357 61.762 62.100 0.031 0.000 0.982 21 T CB 1.434 70.311 68.868 0.016 0.000 1.018 21 T HN 0.622 nan 8.240 nan 0.000 0.451 22 C N 3.531 122.818 119.300 -0.022 0.000 2.335 22 C HA 0.750 5.211 4.460 0.002 0.000 0.318 22 C C 1.563 176.511 174.990 -0.070 0.000 1.150 22 C CA 0.433 59.387 59.018 -0.108 0.000 1.466 22 C CB -0.684 26.961 27.740 -0.159 0.000 2.024 22 C HN 1.290 nan 8.230 nan 0.000 0.429 23 G N 3.870 112.630 108.800 -0.067 0.000 2.634 23 G HA2 -0.408 3.553 3.960 0.002 0.000 0.318 23 G HA3 -0.408 3.553 3.960 0.002 0.000 0.318 23 G C 1.341 176.231 174.900 -0.017 0.000 1.207 23 G CA 1.326 46.402 45.100 -0.041 0.000 0.987 23 G HN 0.808 nan 8.290 nan 0.000 0.547 24 T N 0.506 115.056 114.554 -0.008 0.000 3.014 24 T HA 0.215 4.566 4.350 0.002 0.000 0.263 24 T C 1.316 176.028 174.700 0.021 0.000 1.078 24 T CA 2.008 64.112 62.100 0.007 0.000 1.135 24 T CB -0.489 68.384 68.868 0.009 0.000 0.895 24 T HN 0.696 nan 8.240 nan 0.000 0.480 25 T N 2.835 117.403 114.554 0.023 0.000 2.738 25 T HA 0.350 4.701 4.350 0.002 0.000 0.293 25 T C -0.431 174.291 174.700 0.038 0.000 0.913 25 T CA 0.065 62.192 62.100 0.045 0.000 1.103 25 T CB 0.784 69.689 68.868 0.061 0.000 0.880 25 T HN 0.120 nan 8.240 nan 0.000 0.526 26 T N 5.549 120.132 114.554 0.048 0.000 2.815 26 T HA 0.568 4.919 4.350 0.002 0.000 0.289 26 T C -0.318 174.410 174.700 0.048 0.000 1.000 26 T CA -0.704 61.421 62.100 0.042 0.000 0.958 26 T CB 0.344 69.240 68.868 0.046 0.000 0.944 26 T HN 0.391 nan 8.240 nan 0.000 0.442 27 L N 1.960 123.192 121.223 0.015 0.000 2.177 27 L HA 0.774 5.116 4.340 0.002 0.000 0.255 27 L C -0.048 176.803 176.870 -0.032 0.000 1.065 27 L CA -1.194 53.642 54.840 -0.006 0.000 0.982 27 L CB 0.425 42.451 42.059 -0.056 0.000 1.559 27 L HN 0.235 nan 8.230 nan 0.000 0.492 28 N N -0.615 118.044 118.700 -0.067 0.000 2.489 28 N HA 0.698 5.439 4.740 0.002 0.000 0.284 28 N C -0.619 174.829 175.510 -0.103 0.000 1.158 28 N CA -0.070 52.936 53.050 -0.073 0.000 0.965 28 N CB 1.805 40.243 38.487 -0.082 0.000 1.195 28 N HN 0.949 nan 8.380 nan 0.000 0.506 29 G N -0.096 108.654 108.800 -0.083 0.000 2.619 29 G HA2 0.514 4.476 3.960 0.002 0.000 0.296 29 G HA3 0.514 4.476 3.960 0.002 0.000 0.296 29 G C -1.620 173.246 174.900 -0.057 0.000 1.334 29 G CA -0.400 44.645 45.100 -0.091 0.000 0.934 29 G HN 0.353 nan 8.290 nan 0.000 0.476 30 L N 1.292 122.485 121.223 -0.050 0.000 2.276 30 L HA 0.670 5.011 4.340 0.002 0.000 0.286 30 L C -1.315 175.622 176.870 0.110 0.000 1.024 30 L CA -1.113 53.685 54.840 -0.070 0.000 0.826 30 L CB 1.018 42.906 42.059 -0.285 0.000 1.211 30 L HN 0.560 nan 8.230 nan 0.000 0.422 31 W N 8.095 129.329 121.300 -0.110 0.000 2.288 31 W HA 0.563 5.224 4.660 0.002 0.000 0.325 31 W C -1.804 174.666 176.519 -0.081 0.000 1.019 31 W CA -1.390 55.918 57.345 -0.062 0.000 1.403 31 W CB 0.577 30.003 29.460 -0.057 0.000 1.226 31 W HN 0.353 nan 8.180 nan 0.000 0.391 32 L N 8.128 129.440 121.223 0.148 0.000 2.349 32 L HA 0.255 4.597 4.340 0.002 0.000 0.278 32 L C 0.679 177.583 176.870 0.057 0.000 0.996 32 L CA -0.778 54.013 54.840 -0.081 0.000 0.825 32 L CB 1.615 43.490 42.059 -0.307 0.000 1.243 32 L HN 0.419 nan 8.230 nan 0.000 0.412 33 D N 1.943 122.311 120.400 -0.054 0.000 3.740 33 D HA -0.286 4.355 4.640 0.002 0.000 0.147 33 D C 0.387 176.774 176.300 0.145 0.000 0.885 33 D CA 2.277 56.283 54.000 0.011 0.000 1.051 33 D CB -0.206 40.649 40.800 0.091 0.000 0.480 33 D HN 0.939 nan 8.370 nan 0.000 0.469 34 D N 0.737 121.249 120.400 0.187 0.000 2.491 34 D HA 0.145 4.786 4.640 0.002 0.000 0.228 34 D C -0.348 176.050 176.300 0.164 0.000 1.183 34 D CA 0.087 54.226 54.000 0.233 0.000 0.827 34 D CB -0.045 40.833 40.800 0.130 0.000 0.989 34 D HN 0.091 nan 8.370 nan 0.000 0.494 35 T N -0.359 114.316 114.554 0.202 0.000 2.863 35 T HA 0.480 4.832 4.350 0.002 0.000 0.285 35 T C -0.502 174.250 174.700 0.087 0.000 1.009 35 T CA -0.634 61.485 62.100 0.032 0.000 0.989 35 T CB 2.500 71.338 68.868 -0.051 0.000 1.004 35 T HN -0.137 nan 8.240 nan 0.000 0.455 36 V N 3.559 123.380 119.914 -0.155 0.000 2.409 36 V HA 0.390 4.511 4.120 0.002 0.000 0.291 36 V C -1.194 174.723 176.094 -0.294 0.000 1.020 36 V CA -0.891 61.332 62.300 -0.128 0.000 0.848 36 V CB 0.698 32.383 31.823 -0.231 0.000 0.990 36 V HN 0.829 nan 8.190 nan 0.000 0.430 37 Y N 4.224 124.434 120.300 -0.150 0.000 2.326 37 Y HA 0.590 5.140 4.550 -0.000 0.000 0.337 37 Y C 0.630 176.387 175.900 -0.238 0.000 1.023 37 Y CA -0.477 57.501 58.100 -0.204 0.000 1.143 37 Y CB 1.407 39.716 38.460 -0.252 0.000 1.183 37 Y HN 0.842 nan 8.280 nan 0.000 0.485 38 C N 2.321 121.534 119.300 -0.145 0.000 3.236 38 C HA 0.734 5.195 4.460 0.002 0.000 0.312 38 C C -2.973 171.857 174.990 -0.267 0.000 1.374 38 C CA -3.111 55.781 59.018 -0.211 0.000 1.455 38 C CB 1.890 29.513 27.740 -0.195 0.000 1.834 38 C HN 0.483 nan 8.230 nan 0.000 0.460 39 P HA 0.249 nan 4.420 nan 0.000 0.271 39 P C 0.689 177.808 177.300 -0.302 0.000 1.216 39 P CA -0.024 62.783 63.100 -0.487 0.000 0.771 39 P CB 0.442 31.615 31.700 -0.879 0.000 0.864 40 R N 4.013 124.431 120.500 -0.136 0.000 2.237 40 R HA -0.155 4.187 4.340 0.002 0.000 0.219 40 R C 1.516 177.859 176.300 0.071 0.000 1.080 40 R CA 1.240 57.291 56.100 -0.081 0.000 0.995 40 R CB -0.938 29.261 30.300 -0.168 0.000 0.875 40 R HN 0.620 nan 8.270 nan 0.000 0.462 41 H N 0.246 119.402 119.070 0.144 0.000 2.562 41 H HA 0.052 4.628 4.556 0.032 0.000 0.272 41 H C 1.480 176.908 175.328 0.167 0.000 1.019 41 H CA 0.549 56.786 56.048 0.314 0.000 1.160 41 H CB 0.187 30.137 29.762 0.315 0.000 1.334 41 H HN 0.157 nan 8.280 nan 0.000 0.611 42 V N 2.289 122.186 119.914 -0.029 0.000 2.626 42 V HA -0.212 3.909 4.120 0.002 0.000 0.252 42 V C 2.461 178.605 176.094 0.082 0.000 1.067 42 V CA 1.433 63.741 62.300 0.013 0.000 1.081 42 V CB -0.652 31.163 31.823 -0.013 0.000 0.686 42 V HN 0.641 nan 8.190 nan 0.000 0.468 43 I N -1.203 119.435 120.570 0.114 0.000 2.493 43 I HA -0.059 4.112 4.170 0.002 0.000 0.254 43 I C 1.382 177.517 176.117 0.030 0.000 1.160 43 I CA 0.407 61.734 61.300 0.045 0.000 1.445 43 I CB -1.195 36.846 38.000 0.069 0.000 1.086 43 I HN 0.219 nan 8.210 nan 0.000 0.433 44 C N 1.699 121.056 119.300 0.095 0.000 2.689 44 C HA 0.425 4.886 4.460 0.002 0.000 0.409 44 C C 0.894 175.906 174.990 0.037 0.000 1.293 44 C CA 0.072 59.118 59.018 0.046 0.000 2.136 44 C CB 0.278 28.063 27.740 0.074 0.000 2.719 44 C HN 0.572 nan 8.230 nan 0.000 0.644 45 T N 0.829 115.385 114.554 0.003 0.000 3.011 45 T HA 0.537 4.888 4.350 0.002 0.000 0.303 45 T C 0.140 174.836 174.700 -0.006 0.000 0.997 45 T CA 1.026 63.128 62.100 0.003 0.000 1.007 45 T CB 0.775 69.637 68.868 -0.010 0.000 1.017 45 T HN 2.108 nan 8.240 nan 0.000 0.443 46 A N 4.643 127.464 122.820 0.002 0.000 5.218 46 A HA -0.209 4.113 4.320 0.002 0.000 0.318 46 A C 1.039 178.614 177.584 -0.014 0.000 1.887 46 A CA 1.594 53.629 52.037 -0.004 0.000 0.712 46 A CB -1.854 17.142 19.000 -0.006 0.000 1.343 46 A HN 0.885 nan 8.150 nan 0.000 0.377 47 E N 0.776 120.964 120.200 -0.020 0.000 2.416 47 E HA 0.052 4.403 4.350 0.002 0.000 0.189 47 E C 0.277 176.851 176.600 -0.043 0.000 1.091 47 E CA 0.382 56.765 56.400 -0.027 0.000 0.889 47 E CB -0.175 29.511 29.700 -0.023 0.000 1.015 47 E HN 0.553 nan 8.360 nan 0.000 0.479 48 D N 0.837 121.206 120.400 -0.051 0.000 2.194 48 D HA -0.066 4.575 4.640 0.002 0.000 0.204 48 D C 1.806 178.047 176.300 -0.098 0.000 0.964 48 D CA 0.597 54.545 54.000 -0.088 0.000 0.846 48 D CB 0.120 40.865 40.800 -0.092 0.000 0.962 48 D HN 0.150 nan 8.370 nan 0.000 0.490 49 M N 0.341 119.908 119.600 -0.055 0.000 2.202 49 M HA -0.096 4.385 4.480 0.002 0.000 0.262 49 M C 0.641 176.918 176.300 -0.038 0.000 1.063 49 M CA 0.586 55.860 55.300 -0.042 0.000 1.097 49 M CB -0.711 31.862 32.600 -0.046 0.000 1.382 49 M HN -0.031 nan 8.290 nan 0.000 0.413 50 L N 2.198 123.398 121.223 -0.040 0.000 2.623 50 L HA -0.034 4.307 4.340 0.002 0.000 0.281 50 L C 0.508 177.350 176.870 -0.046 0.000 1.150 50 L CA -0.197 54.623 54.840 -0.033 0.000 0.965 50 L CB -0.885 41.157 42.059 -0.028 0.000 1.303 50 L HN 0.374 nan 8.230 nan 0.000 0.467 51 N N 3.430 122.109 118.700 -0.034 0.000 2.717 51 N HA -0.155 4.586 4.740 0.002 0.000 0.298 51 N C -2.417 173.041 175.510 -0.087 0.000 1.128 51 N CA 0.101 53.129 53.050 -0.037 0.000 0.778 51 N CB -0.114 38.360 38.487 -0.022 0.000 0.972 51 N HN 0.303 nan 8.380 nan 0.000 0.573 52 P HA 0.274 nan 4.420 nan 0.000 0.287 52 P C -0.853 176.265 177.300 -0.303 0.000 1.279 52 P CA -0.660 62.260 63.100 -0.299 0.000 0.867 52 P CB 0.888 32.267 31.700 -0.535 0.000 1.127 53 N N 0.922 119.487 118.700 -0.225 0.000 2.645 53 N HA 0.108 4.849 4.740 0.002 0.000 0.233 53 N C 0.609 176.055 175.510 -0.107 0.000 1.058 53 N CA -0.226 52.759 53.050 -0.109 0.000 0.942 53 N CB -0.449 38.007 38.487 -0.051 0.000 1.210 53 N HN 0.270 nan 8.380 nan 0.000 0.512 54 Y N 1.068 121.379 120.300 0.018 0.000 2.224 54 Y HA -0.118 4.415 4.550 -0.028 0.000 0.289 54 Y C 1.968 177.877 175.900 0.016 0.000 1.146 54 Y CA 0.963 59.076 58.100 0.022 0.000 1.182 54 Y CB 0.275 38.757 38.460 0.037 0.000 0.983 54 Y HN 0.446 nan 8.280 nan 0.000 0.524 55 E N -0.062 120.235 120.200 0.161 0.000 2.160 55 E HA -0.227 4.124 4.350 0.002 0.000 0.195 55 E C 1.307 177.943 176.600 0.059 0.000 0.991 55 E CA 1.630 58.088 56.400 0.096 0.000 0.810 55 E CB -0.208 29.536 29.700 0.073 0.000 0.742 55 E HN 0.542 nan 8.360 nan 0.000 0.466 56 D N -0.089 120.331 120.400 0.034 0.000 2.259 56 D HA 0.049 4.690 4.640 0.002 0.000 0.216 56 D C 2.128 178.428 176.300 -0.000 0.000 0.961 56 D CA 0.183 54.190 54.000 0.012 0.000 0.878 56 D CB 0.159 40.956 40.800 -0.005 0.000 1.009 56 D HN -0.004 nan 8.370 nan 0.000 0.490 57 L N 0.248 121.462 121.223 -0.015 0.000 2.046 57 L HA -0.130 4.212 4.340 0.002 0.000 0.208 57 L C 2.362 179.221 176.870 -0.018 0.000 1.077 57 L CA 0.717 55.538 54.840 -0.032 0.000 0.747 57 L CB -0.439 41.582 42.059 -0.064 0.000 0.896 57 L HN 0.196 nan 8.230 nan 0.000 0.432 58 L N -0.091 121.143 121.223 0.018 0.000 2.093 58 L HA -0.163 4.178 4.340 0.002 0.000 0.208 58 L C 2.321 179.201 176.870 0.016 0.000 1.085 58 L CA 1.376 56.218 54.840 0.004 0.000 0.755 58 L CB -0.231 41.857 42.059 0.049 0.000 0.904 58 L HN 0.073 nan 8.230 nan 0.000 0.435 59 I N -0.670 119.923 120.570 0.038 0.000 2.423 59 I HA -0.323 3.849 4.170 0.002 0.000 0.254 59 I C 2.231 178.369 176.117 0.035 0.000 1.151 59 I CA 1.273 62.604 61.300 0.051 0.000 1.421 59 I CB -0.090 37.932 38.000 0.036 0.000 1.079 59 I HN 0.279 nan 8.210 nan 0.000 0.431 60 R N -0.070 120.432 120.500 0.003 0.000 2.280 60 R HA 0.061 4.402 4.340 0.002 0.000 0.195 60 R C 0.339 176.616 176.300 -0.038 0.000 0.935 60 R CA 0.013 56.105 56.100 -0.013 0.000 1.033 60 R CB 0.257 30.542 30.300 -0.025 0.000 0.964 60 R HN 0.061 nan 8.270 nan 0.000 0.489 61 K N 1.885 122.246 120.400 -0.066 0.000 2.368 61 K HA 0.065 4.386 4.320 0.002 0.000 0.282 61 K C 0.143 176.718 176.600 -0.041 0.000 1.035 61 K CA 0.172 56.367 56.287 -0.153 0.000 0.973 61 K CB 1.486 33.820 32.500 -0.276 0.000 0.957 61 K HN 0.056 nan 8.250 nan 0.000 0.474 62 S N 1.822 117.462 115.700 -0.100 0.000 2.578 62 S HA 0.259 4.730 4.470 0.002 0.000 0.301 62 S C 0.883 175.432 174.600 -0.084 0.000 1.091 62 S CA -0.818 57.335 58.200 -0.079 0.000 1.032 62 S CB 1.332 64.368 63.200 -0.274 0.000 1.064 62 S HN 0.437 nan 8.310 nan 0.000 0.508 63 N N 2.345 121.049 118.700 0.007 0.000 2.049 63 N HA -0.222 4.519 4.740 0.002 0.000 0.198 63 N C 1.619 177.203 175.510 0.124 0.000 1.030 63 N CA 2.316 55.465 53.050 0.166 0.000 0.870 63 N CB -0.974 37.536 38.487 0.039 0.000 1.045 63 N HN 0.939 nan 8.380 nan 0.000 0.434 64 H N -1.199 117.950 119.070 0.132 0.000 2.563 64 H HA 0.247 4.804 4.556 0.002 0.000 0.272 64 H C 1.332 176.664 175.328 0.007 0.000 1.005 64 H CA 0.688 56.777 56.048 0.069 0.000 1.171 64 H CB -0.234 29.546 29.762 0.030 0.000 1.351 64 H HN 0.065 nan 8.280 nan 0.000 0.602 65 S N 0.813 116.474 115.700 -0.064 0.000 2.383 65 S HA -0.100 4.372 4.470 0.002 0.000 0.229 65 S C 0.373 174.811 174.600 -0.269 0.000 1.030 65 S CA 0.716 58.777 58.200 -0.231 0.000 1.002 65 S CB -0.355 62.524 63.200 -0.535 0.000 0.829 65 S HN 0.231 nan 8.310 nan 0.000 0.467 66 F N 1.835 121.770 119.950 -0.026 0.000 2.444 66 F HA 0.380 4.905 4.527 -0.002 0.000 0.360 66 F C -0.002 175.777 175.800 -0.036 0.000 1.106 66 F CA -1.029 56.945 58.000 -0.044 0.000 1.170 66 F CB 0.431 39.393 39.000 -0.063 0.000 1.113 66 F HN 0.007 nan 8.300 nan 0.000 0.521 67 L N 6.374 127.664 121.223 0.111 0.000 2.288 67 L HA 0.495 4.836 4.340 0.002 0.000 0.283 67 L C -0.835 176.049 176.870 0.023 0.000 1.072 67 L CA -0.478 54.392 54.840 0.050 0.000 0.862 67 L CB 0.330 42.402 42.059 0.021 0.000 1.245 67 L HN 0.302 nan 8.230 nan 0.000 0.432 68 V N 5.601 125.505 119.914 -0.018 0.000 2.398 68 V HA 0.537 4.658 4.120 0.002 0.000 0.286 68 V C -0.261 175.763 176.094 -0.116 0.000 1.026 68 V CA -0.547 61.699 62.300 -0.091 0.000 0.868 68 V CB 1.556 33.275 31.823 -0.174 0.000 0.982 68 V HN 0.741 nan 8.190 nan 0.000 0.443 69 Q N 3.461 123.199 119.800 -0.103 0.000 2.323 69 Q HA 0.781 5.122 4.340 0.002 0.000 0.271 69 Q C -0.863 175.095 176.000 -0.070 0.000 1.048 69 Q CA -0.711 55.044 55.803 -0.080 0.000 0.792 69 Q CB 2.833 31.552 28.738 -0.031 0.000 1.280 69 Q HN 0.784 nan 8.270 nan 0.000 0.441 70 A N 1.722 124.508 122.820 -0.056 0.000 2.291 70 A HA 0.790 5.111 4.320 0.002 0.000 0.311 70 A C 0.702 178.322 177.584 0.059 0.000 1.224 70 A CA 0.302 52.361 52.037 0.036 0.000 0.821 70 A CB 0.620 19.698 19.000 0.130 0.000 1.172 70 A HN 0.958 nan 8.150 nan 0.000 0.494 71 G N 2.686 111.524 108.800 0.062 0.000 2.634 71 G HA2 -0.363 3.598 3.960 0.002 0.000 0.309 71 G HA3 -0.363 3.598 3.960 0.002 0.000 0.309 71 G C 0.767 175.689 174.900 0.035 0.000 1.265 71 G CA 0.627 45.758 45.100 0.052 0.000 0.998 71 G HN 0.792 nan 8.290 nan 0.000 0.551 72 N N 0.313 119.033 118.700 0.033 0.000 2.446 72 N HA 0.075 4.816 4.740 0.002 0.000 0.179 72 N C 0.982 176.502 175.510 0.016 0.000 1.054 72 N CA 1.085 54.149 53.050 0.023 0.000 0.905 72 N CB 0.289 38.790 38.487 0.024 0.000 0.973 72 N HN 0.457 nan 8.380 nan 0.000 0.448 73 V N 1.703 121.628 119.914 0.018 0.000 2.607 73 V HA 0.142 4.263 4.120 0.002 0.000 0.289 73 V C 0.532 176.613 176.094 -0.021 0.000 1.053 73 V CA -0.623 61.682 62.300 0.009 0.000 0.996 73 V CB 1.603 33.442 31.823 0.028 0.000 0.995 73 V HN 0.051 nan 8.190 nan 0.000 0.476 74 Q N 2.885 122.669 119.800 -0.027 0.000 2.256 74 Q HA 0.485 4.826 4.340 0.002 0.000 0.254 74 Q C -0.937 175.014 176.000 -0.083 0.000 0.916 74 Q CA -0.391 55.382 55.803 -0.051 0.000 0.932 74 Q CB 1.983 30.704 28.738 -0.028 0.000 1.207 74 Q HN 0.577 nan 8.270 nan 0.000 0.426 75 L N 3.405 124.537 121.223 -0.151 0.000 2.262 75 L HA 0.332 4.673 4.340 0.002 0.000 0.288 75 L C 0.154 176.935 176.870 -0.147 0.000 1.035 75 L CA -0.412 54.297 54.840 -0.218 0.000 0.820 75 L CB 0.835 42.612 42.059 -0.470 0.000 1.204 75 L HN 0.471 nan 8.230 nan 0.000 0.424 76 R N 3.147 123.596 120.500 -0.085 0.000 2.446 76 R HA 0.143 4.485 4.340 0.002 0.000 0.314 76 R C -0.774 175.491 176.300 -0.058 0.000 1.003 76 R CA -0.251 55.825 56.100 -0.041 0.000 1.018 76 R CB 0.539 30.832 30.300 -0.012 0.000 0.945 76 R HN 0.364 nan 8.270 nan 0.000 0.419 77 V N 7.780 127.671 119.914 -0.039 0.000 2.488 77 V HA 0.068 4.189 4.120 0.002 0.000 0.277 77 V C 1.045 177.130 176.094 -0.016 0.000 1.046 77 V CA 0.131 62.398 62.300 -0.054 0.000 0.986 77 V CB 1.157 32.954 31.823 -0.043 0.000 0.989 77 V HN 0.778 nan 8.190 nan 0.000 0.475 78 I N 2.459 123.002 120.570 -0.046 0.000 3.947 78 I HA 0.791 4.962 4.170 0.002 0.000 0.327 78 I C 0.470 176.540 176.117 -0.078 0.000 1.519 78 I CA -0.131 61.147 61.300 -0.037 0.000 1.122 78 I CB 0.587 38.570 38.000 -0.029 0.000 1.146 78 I HN 0.615 nan 8.210 nan 0.000 0.442 79 G N 1.422 110.155 108.800 -0.111 0.000 2.386 79 G HA2 0.345 4.306 3.960 0.002 0.000 0.302 79 G HA3 0.345 4.306 3.960 0.002 0.000 0.302 79 G C -1.600 173.177 174.900 -0.205 0.000 1.629 79 G CA -0.656 44.322 45.100 -0.202 0.000 0.917 79 G HN 0.523 nan 8.290 nan 0.000 0.676 80 H N -1.531 117.458 119.070 -0.134 0.000 2.980 80 H HA 0.884 5.443 4.556 0.005 0.000 0.367 80 H C -0.634 174.623 175.328 -0.118 0.000 1.206 80 H CA -0.539 55.393 56.048 -0.194 0.000 1.126 80 H CB 2.041 31.663 29.762 -0.232 0.000 1.838 80 H HN 1.307 nan 8.280 nan 0.000 0.552 81 S N 1.816 117.549 115.700 0.055 0.000 2.537 81 S HA 0.401 4.872 4.470 0.002 0.000 0.271 81 S C -0.768 173.833 174.600 0.003 0.000 1.148 81 S CA -1.067 57.159 58.200 0.043 0.000 0.868 81 S CB 2.315 65.502 63.200 -0.022 0.000 1.115 81 S HN 0.810 nan 8.310 nan 0.000 0.461 82 M N 2.195 121.807 119.600 0.019 0.000 2.318 82 M HA 0.501 4.982 4.480 0.002 0.000 0.347 82 M C -0.849 175.440 176.300 -0.019 0.000 1.175 82 M CA -0.159 55.135 55.300 -0.010 0.000 1.075 82 M CB 1.505 34.112 32.600 0.012 0.000 1.614 82 M HN 0.886 nan 8.290 nan 0.000 0.456 83 Q N 4.555 124.334 119.800 -0.035 0.000 2.533 83 Q HA 0.265 4.606 4.340 0.002 0.000 0.251 83 Q C -0.743 175.233 176.000 -0.041 0.000 0.966 83 Q CA -0.506 55.283 55.803 -0.023 0.000 0.714 83 Q CB 0.666 29.403 28.738 -0.002 0.000 1.284 83 Q HN 1.114 nan 8.270 nan 0.000 0.478 84 N N 1.016 119.693 118.700 -0.037 0.000 1.241 84 N HA -0.290 4.452 4.740 0.002 0.000 0.135 84 N C 0.306 175.763 175.510 -0.089 0.000 0.723 84 N CA 1.979 54.999 53.050 -0.049 0.000 0.950 84 N CB -1.232 37.226 38.487 -0.050 0.000 1.215 84 N HN 0.710 nan 8.380 nan 0.000 0.520 85 C N 1.631 120.866 119.300 -0.108 0.000 2.578 85 C HA 0.417 4.878 4.460 0.002 0.000 0.285 85 C C 0.991 175.936 174.990 -0.075 0.000 1.297 85 C CA -0.438 58.491 59.018 -0.148 0.000 1.690 85 C CB -1.738 25.898 27.740 -0.174 0.000 1.773 85 C HN 0.172 nan 8.230 nan 0.000 0.594 86 L N 0.574 121.748 121.223 -0.082 0.000 2.334 86 L HA 0.536 4.877 4.340 0.002 0.000 0.272 86 L C -0.235 176.573 176.870 -0.103 0.000 1.020 86 L CA -0.495 54.295 54.840 -0.083 0.000 0.812 86 L CB 1.139 43.158 42.059 -0.067 0.000 1.264 86 L HN 0.022 nan 8.230 nan 0.000 0.439 87 L N 2.424 123.565 121.223 -0.137 0.000 2.307 87 L HA 0.466 4.807 4.340 0.002 0.000 0.282 87 L C -0.138 176.574 176.870 -0.263 0.000 1.051 87 L CA -0.546 54.190 54.840 -0.173 0.000 0.804 87 L CB 1.264 43.208 42.059 -0.192 0.000 1.197 87 L HN 0.555 nan 8.230 nan 0.000 0.431 88 R N 4.458 124.789 120.500 -0.282 0.000 2.272 88 R HA 0.482 4.823 4.340 0.002 0.000 0.323 88 R C -1.040 175.049 176.300 -0.352 0.000 1.002 88 R CA -0.505 55.342 56.100 -0.423 0.000 0.900 88 R CB 0.958 31.049 30.300 -0.348 0.000 1.151 88 R HN 0.493 nan 8.270 nan 0.000 0.507 89 L N 3.423 124.401 121.223 -0.408 0.000 2.305 89 L HA 0.374 4.716 4.340 0.002 0.000 0.281 89 L C 0.350 177.059 176.870 -0.269 0.000 1.085 89 L CA -0.716 53.902 54.840 -0.371 0.000 0.813 89 L CB 0.701 42.485 42.059 -0.457 0.000 1.157 89 L HN 0.244 nan 8.230 nan 0.000 0.436 90 K N 3.481 123.760 120.400 -0.201 0.000 2.201 90 K HA 0.514 4.835 4.320 0.002 0.000 0.278 90 K C -0.394 176.136 176.600 -0.116 0.000 1.027 90 K CA -0.383 55.826 56.287 -0.130 0.000 0.909 90 K CB 2.272 34.712 32.500 -0.100 0.000 1.062 90 K HN 0.458 nan 8.250 nan 0.000 0.465 91 V N -1.202 118.665 119.914 -0.077 0.000 3.019 91 V HA 0.319 4.440 4.120 0.002 0.000 0.317 91 V C 0.688 176.779 176.094 -0.005 0.000 1.094 91 V CA -0.878 61.375 62.300 -0.078 0.000 1.000 91 V CB 1.631 33.350 31.823 -0.173 0.000 1.060 91 V HN 0.692 nan 8.190 nan 0.000 0.443 92 D N -0.407 119.991 120.400 -0.003 0.000 2.349 92 D HA 0.065 4.706 4.640 0.002 0.000 0.224 92 D C 0.491 176.835 176.300 0.074 0.000 1.029 92 D CA 0.306 54.322 54.000 0.028 0.000 0.879 92 D CB -0.111 40.699 40.800 0.016 0.000 0.906 92 D HN 0.629 nan 8.370 nan 0.000 0.528 93 T N -0.203 114.432 114.554 0.134 0.000 2.879 93 T HA 0.345 4.696 4.350 0.002 0.000 0.290 93 T C -0.746 174.179 174.700 0.375 0.000 0.993 93 T CA -0.787 61.453 62.100 0.233 0.000 0.975 93 T CB 1.843 70.891 68.868 0.300 0.000 0.981 93 T HN -0.017 nan 8.240 nan 0.000 0.439 94 S N 2.769 118.595 115.700 0.211 0.000 2.548 94 S HA 0.175 4.646 4.470 0.002 0.000 0.277 94 S C 0.387 174.943 174.600 -0.072 0.000 1.315 94 S CA -0.624 57.648 58.200 0.119 0.000 1.050 94 S CB 0.020 63.242 63.200 0.038 0.000 0.918 94 S HN 0.624 nan 8.310 nan 0.000 0.497 95 N N 5.184 123.593 118.700 -0.485 0.000 2.427 95 N HA 0.208 4.949 4.740 0.002 0.000 0.269 95 N C -1.892 173.299 175.510 -0.532 0.000 1.235 95 N CA -1.829 50.544 53.050 -1.129 0.000 0.934 95 N CB 1.099 38.515 38.487 -1.785 0.000 1.121 95 N HN 0.362 nan 8.380 nan 0.000 0.480 96 P HA -0.033 nan 4.420 nan 0.000 0.230 96 P C 0.063 177.254 177.300 -0.182 0.000 1.158 96 P CA 1.153 64.135 63.100 -0.196 0.000 0.769 96 P CB 0.276 31.902 31.700 -0.123 0.000 0.807 97 K N -1.538 118.709 120.400 -0.256 0.000 2.358 97 K HA 0.130 4.452 4.320 0.002 0.000 0.197 97 K C 0.126 176.625 176.600 -0.169 0.000 1.025 97 K CA 0.042 56.222 56.287 -0.179 0.000 1.104 97 K CB -0.068 32.334 32.500 -0.162 0.000 0.855 97 K HN 0.005 nan 8.250 nan 0.000 0.531 98 T N 4.879 119.306 114.554 -0.213 0.000 2.778 98 T HA 0.005 4.357 4.350 0.002 0.000 0.282 98 T C -1.924 172.759 174.700 -0.028 0.000 0.983 98 T CA -0.634 61.384 62.100 -0.136 0.000 1.193 98 T CB 0.190 68.991 68.868 -0.112 0.000 0.938 98 T HN 0.172 nan 8.240 nan 0.000 0.523 99 P HA 0.299 nan 4.420 nan 0.000 0.278 99 P C -0.289 177.096 177.300 0.141 0.000 1.266 99 P CA -0.838 62.288 63.100 0.044 0.000 0.807 99 P CB 0.926 32.630 31.700 0.006 0.000 1.094 100 K N 0.713 121.154 120.400 0.067 0.000 2.489 100 K HA 0.158 4.479 4.320 0.002 0.000 0.278 100 K C -0.116 176.542 176.600 0.096 0.000 1.000 100 K CA 0.818 57.124 56.287 0.032 0.000 1.012 100 K CB -0.185 32.303 32.500 -0.020 0.000 0.903 100 K HN 0.572 nan 8.250 nan 0.000 0.485 101 Y N -0.806 119.441 120.300 -0.089 0.000 2.750 101 Y HA 0.498 5.049 4.550 0.002 0.000 0.335 101 Y C -1.700 174.120 175.900 -0.134 0.000 1.252 101 Y CA -1.439 56.598 58.100 -0.105 0.000 1.064 101 Y CB 1.224 39.691 38.460 0.012 0.000 1.321 101 Y HN 0.569 nan 8.280 nan 0.000 0.451 102 K N 0.934 121.360 120.400 0.044 0.000 2.579 102 K HA 0.572 4.893 4.320 0.002 0.000 0.284 102 K C -2.168 174.568 176.600 0.227 0.000 0.990 102 K CA -0.858 55.372 56.287 -0.095 0.000 0.880 102 K CB 2.203 34.634 32.500 -0.115 0.000 1.488 102 K HN 0.664 nan 8.250 nan 0.000 0.425 103 F N 1.349 121.394 119.950 0.159 0.000 2.421 103 F HA 0.515 5.045 4.527 0.007 0.000 0.337 103 F C 0.234 176.077 175.800 0.072 0.000 1.105 103 F CA -1.221 56.856 58.000 0.128 0.000 1.049 103 F CB 2.213 41.257 39.000 0.074 0.000 1.139 103 F HN 0.355 nan 8.300 nan 0.000 0.479 104 V N 2.269 122.347 119.914 0.273 0.000 2.925 104 V HA 0.596 4.717 4.120 0.002 0.000 0.311 104 V C -1.028 175.166 176.094 0.166 0.000 1.104 104 V CA -1.116 61.286 62.300 0.170 0.000 0.954 104 V CB 1.982 33.877 31.823 0.120 0.000 1.022 104 V HN 0.873 nan 8.190 nan 0.000 0.427 105 R N 3.485 124.075 120.500 0.149 0.000 2.308 105 R HA 0.652 4.993 4.340 0.002 0.000 0.305 105 R C -0.644 175.815 176.300 0.265 0.000 1.053 105 R CA -0.420 55.801 56.100 0.203 0.000 0.957 105 R CB 1.149 31.511 30.300 0.102 0.000 1.022 105 R HN 0.921 nan 8.270 nan 0.000 0.461 106 I N 2.870 123.678 120.570 0.396 0.000 2.664 106 I HA 0.172 4.343 4.170 0.002 0.000 0.308 106 I C -0.154 176.128 176.117 0.274 0.000 0.984 106 I CA -0.597 60.847 61.300 0.241 0.000 1.213 106 I CB 1.588 39.652 38.000 0.106 0.000 1.379 106 I HN 0.598 nan 8.210 nan 0.000 0.501 107 Q N 5.367 125.280 119.800 0.188 0.000 2.215 107 Q HA 0.430 4.772 4.340 0.002 0.000 0.256 107 Q C -2.357 173.720 176.000 0.128 0.000 0.972 107 Q CA -1.960 53.953 55.803 0.184 0.000 0.889 107 Q CB 0.931 29.762 28.738 0.155 0.000 1.281 107 Q HN 0.299 nan 8.270 nan 0.000 0.456 108 P HA -0.011 nan 4.420 nan 0.000 0.262 108 P C 0.594 177.908 177.300 0.023 0.000 1.182 108 P CA 1.286 64.392 63.100 0.011 0.000 0.761 108 P CB 0.262 31.920 31.700 -0.071 0.000 0.795 109 G N 1.671 110.466 108.800 -0.008 0.000 2.258 109 G HA2 -0.217 3.744 3.960 0.002 0.000 0.233 109 G HA3 -0.217 3.744 3.960 0.002 0.000 0.233 109 G C 0.123 175.028 174.900 0.008 0.000 1.006 109 G CA -0.402 44.688 45.100 -0.016 0.000 0.620 109 G HN 0.570 nan 8.290 nan 0.000 0.511 110 Q N 1.412 121.243 119.800 0.051 0.000 2.394 110 Q HA 0.499 4.840 4.340 0.002 0.000 0.248 110 Q C 0.623 176.664 176.000 0.069 0.000 0.992 110 Q CA 0.804 56.660 55.803 0.088 0.000 0.888 110 Q CB 0.910 29.726 28.738 0.130 0.000 1.257 110 Q HN 0.570 nan 8.270 nan 0.000 0.462 111 T N -1.272 113.322 114.554 0.067 0.000 2.949 111 T HA 0.816 5.167 4.350 0.002 0.000 0.287 111 T C -0.498 174.259 174.700 0.095 0.000 1.034 111 T CA -0.742 61.313 62.100 -0.075 0.000 1.018 111 T CB 0.921 69.703 68.868 -0.143 0.000 1.135 111 T HN 0.564 nan 8.240 nan 0.000 0.532 112 F N -2.494 117.402 119.950 -0.089 0.000 2.842 112 F HA 0.713 5.240 4.527 -0.000 0.000 0.319 112 F C -1.215 174.442 175.800 -0.238 0.000 1.159 112 F CA -1.321 56.615 58.000 -0.106 0.000 0.902 112 F CB 0.718 39.659 39.000 -0.097 0.000 1.311 112 F HN 0.588 nan 8.300 nan 0.000 0.453 113 S N 0.860 116.457 115.700 -0.171 0.000 2.525 113 S HA 0.762 5.233 4.470 0.002 0.000 0.290 113 S C -0.902 173.482 174.600 -0.360 0.000 1.152 113 S CA -0.734 57.208 58.200 -0.430 0.000 1.072 113 S CB 1.793 64.641 63.200 -0.587 0.000 1.027 113 S HN 0.571 nan 8.310 nan 0.000 0.500 114 V N 3.436 123.103 119.914 -0.411 0.000 2.417 114 V HA 0.391 4.512 4.120 0.002 0.000 0.291 114 V C -0.593 175.349 176.094 -0.252 0.000 1.024 114 V CA -0.720 61.414 62.300 -0.276 0.000 0.861 114 V CB 1.458 32.926 31.823 -0.592 0.000 0.985 114 V HN 0.706 nan 8.190 nan 0.000 0.436 115 L N 5.636 126.929 121.223 0.117 0.000 2.270 115 L HA 0.713 5.054 4.340 0.002 0.000 0.286 115 L C 0.590 177.498 176.870 0.063 0.000 1.059 115 L CA -0.012 54.896 54.840 0.114 0.000 0.839 115 L CB 0.632 42.830 42.059 0.232 0.000 1.221 115 L HN 0.738 nan 8.230 nan 0.000 0.431 116 A N 4.891 127.722 122.820 0.018 0.000 2.404 116 A HA 0.520 4.841 4.320 0.002 0.000 0.273 116 A C -0.186 177.347 177.584 -0.086 0.000 1.144 116 A CA -0.265 51.788 52.037 0.025 0.000 0.806 116 A CB -0.228 18.835 19.000 0.105 0.000 1.080 116 A HN 0.798 nan 8.150 nan 0.000 0.509 117 C N 1.214 120.348 119.300 -0.277 0.000 2.779 117 C HA 0.851 5.312 4.460 0.002 0.000 0.314 117 C C -1.054 173.557 174.990 -0.631 0.000 1.231 117 C CA -0.558 58.300 59.018 -0.267 0.000 1.652 117 C CB 0.963 28.647 27.740 -0.093 0.000 2.198 117 C HN 0.790 nan 8.230 nan 0.000 0.483 118 Y N 0.556 120.903 120.300 0.078 0.000 2.441 118 Y HA 0.333 4.883 4.550 -0.001 0.000 0.334 118 Y C 0.364 176.295 175.900 0.051 0.000 1.061 118 Y CA -0.709 57.432 58.100 0.068 0.000 1.032 118 Y CB 0.884 39.386 38.460 0.071 0.000 1.266 118 Y HN 0.788 nan 8.280 nan 0.000 0.441 119 N N 1.651 120.459 118.700 0.181 0.000 2.708 119 N HA -0.199 4.542 4.740 0.002 0.000 0.249 119 N C 1.019 176.572 175.510 0.070 0.000 1.097 119 N CA 1.874 54.987 53.050 0.106 0.000 0.710 119 N CB -0.980 37.568 38.487 0.102 0.000 1.032 119 N HN 1.276 nan 8.380 nan 0.000 0.551 120 G N -1.914 106.917 108.800 0.050 0.000 2.168 120 G HA2 -0.287 3.674 3.960 0.002 0.000 0.263 120 G HA3 -0.287 3.674 3.960 0.002 0.000 0.263 120 G C 0.013 174.943 174.900 0.050 0.000 0.977 120 G CA 0.937 46.056 45.100 0.033 0.000 0.659 120 G HN 1.468 nan 8.290 nan 0.000 0.533 121 S N 0.283 116.026 115.700 0.073 0.000 2.478 121 S HA 0.761 5.232 4.470 0.002 0.000 0.312 121 S C -2.491 172.165 174.600 0.094 0.000 1.094 121 S CA -1.450 56.799 58.200 0.082 0.000 1.081 121 S CB 3.009 66.263 63.200 0.090 0.000 1.007 121 S HN 0.047 nan 8.310 nan 0.000 0.475 122 P HA 0.209 nan 4.420 nan 0.000 0.268 122 P C 0.178 177.549 177.300 0.118 0.000 1.205 122 P CA -0.223 62.926 63.100 0.082 0.000 0.771 122 P CB 1.232 32.974 31.700 0.070 0.000 0.858 123 S N 1.633 117.421 115.700 0.147 0.000 2.575 123 S HA 0.447 4.918 4.470 0.002 0.000 0.230 123 S C 0.478 175.165 174.600 0.145 0.000 1.062 123 S CA 0.576 58.886 58.200 0.183 0.000 0.913 123 S CB -0.084 63.314 63.200 0.330 0.000 0.837 123 S HN 0.612 nan 8.310 nan 0.000 0.487 124 G N 0.137 109.017 108.800 0.134 0.000 2.519 124 G HA2 0.492 4.453 3.960 0.002 0.000 0.292 124 G HA3 0.492 4.453 3.960 0.002 0.000 0.292 124 G C -2.154 172.808 174.900 0.103 0.000 1.507 124 G CA 0.003 45.179 45.100 0.126 0.000 0.806 124 G HN 0.698 nan 8.290 nan 0.000 0.523 125 V N 1.117 121.086 119.914 0.091 0.000 2.789 125 V HA 0.951 5.072 4.120 0.002 0.000 0.311 125 V C -1.187 174.932 176.094 0.040 0.000 1.073 125 V CA -0.776 61.531 62.300 0.012 0.000 0.921 125 V CB 1.547 33.407 31.823 0.062 0.000 1.009 125 V HN 1.450 nan 8.190 nan 0.000 0.426 126 Y N 2.735 122.988 120.300 -0.078 0.000 2.689 126 Y HA 0.818 5.368 4.550 -0.000 0.000 0.333 126 Y C -0.966 174.806 175.900 -0.212 0.000 1.190 126 Y CA -1.374 56.639 58.100 -0.144 0.000 1.063 126 Y CB 1.563 39.921 38.460 -0.170 0.000 1.294 126 Y HN 0.536 nan 8.280 nan 0.000 0.466 127 Q N 1.856 121.649 119.800 -0.011 0.000 2.357 127 Q HA 0.653 4.994 4.340 0.002 0.000 0.266 127 Q C -1.094 174.765 176.000 -0.235 0.000 1.021 127 Q CA -0.500 55.175 55.803 -0.214 0.000 0.784 127 Q CB 1.126 29.708 28.738 -0.259 0.000 1.243 127 Q HN 0.995 nan 8.270 nan 0.000 0.465 128 C N 0.985 120.046 119.300 -0.398 0.000 3.108 128 C HA 1.071 5.533 4.460 0.002 0.000 0.321 128 C C -0.391 174.207 174.990 -0.653 0.000 1.357 128 C CA -0.721 58.034 59.018 -0.438 0.000 1.562 128 C CB 1.058 28.625 27.740 -0.289 0.000 2.003 128 C HN 0.919 nan 8.230 nan 0.000 0.460 129 A N 1.165 123.704 122.820 -0.468 0.000 2.356 129 A HA 0.771 5.093 4.320 0.002 0.000 0.323 129 A C -0.438 176.993 177.584 -0.255 0.000 1.119 129 A CA -0.515 51.298 52.037 -0.372 0.000 0.790 129 A CB 1.128 19.983 19.000 -0.241 0.000 1.273 129 A HN 1.331 nan 8.150 nan 0.000 0.452 130 M N 2.960 122.490 119.600 -0.117 0.000 2.266 130 M HA 0.262 4.744 4.480 0.002 0.000 0.340 130 M C 0.228 176.494 176.300 -0.057 0.000 1.486 130 M CA -0.201 55.080 55.300 -0.033 0.000 1.209 130 M CB -0.306 32.303 32.600 0.013 0.000 1.714 130 M HN 0.586 nan 8.290 nan 0.000 0.459 131 R N 5.566 126.036 120.500 -0.049 0.000 2.738 131 R HA 0.182 4.523 4.340 0.002 0.000 0.268 131 R C -1.744 174.497 176.300 -0.099 0.000 1.062 131 R CA -1.952 54.111 56.100 -0.061 0.000 1.158 131 R CB -0.860 29.424 30.300 -0.026 0.000 1.046 131 R HN 0.443 nan 8.270 nan 0.000 0.493 132 P HA -0.128 nan 4.420 nan 0.000 0.218 132 P C 0.446 177.601 177.300 -0.242 0.000 1.148 132 P CA 1.338 64.340 63.100 -0.164 0.000 0.822 132 P CB 0.096 31.750 31.700 -0.077 0.000 0.784 133 N N -1.612 117.051 118.700 -0.062 0.000 2.434 133 N HA -0.129 4.612 4.740 0.002 0.000 0.196 133 N C -0.016 175.676 175.510 0.303 0.000 1.183 133 N CA 0.060 53.177 53.050 0.112 0.000 0.849 133 N CB -1.416 37.164 38.487 0.154 0.000 0.992 133 N HN 0.258 nan 8.380 nan 0.000 0.460 134 H N -2.062 117.132 119.070 0.207 0.000 2.969 134 H HA -0.149 4.409 4.556 0.002 0.000 0.269 134 H C -0.319 175.215 175.328 0.342 0.000 1.230 134 H CA 1.218 57.440 56.048 0.290 0.000 1.123 134 H CB -2.496 27.485 29.762 0.365 0.000 1.289 134 H HN 0.657 nan 8.280 nan 0.000 0.364 135 T N -1.096 113.626 114.554 0.279 0.000 2.938 135 T HA 0.749 5.100 4.350 0.002 0.000 0.285 135 T C 0.666 175.433 174.700 0.112 0.000 1.028 135 T CA -0.677 61.534 62.100 0.185 0.000 1.005 135 T CB 2.906 71.843 68.868 0.115 0.000 1.157 135 T HN 0.385 nan 8.240 nan 0.000 0.550 136 I N -1.862 118.780 120.570 0.120 0.000 2.499 136 I HA 0.535 4.706 4.170 0.002 0.000 0.288 136 I C -0.580 175.618 176.117 0.134 0.000 1.048 136 I CA -1.238 60.106 61.300 0.074 0.000 1.062 136 I CB 2.039 40.047 38.000 0.013 0.000 1.238 136 I HN 0.522 nan 8.210 nan 0.000 0.426 137 K N 5.753 126.171 120.400 0.031 0.000 2.121 137 K HA 0.338 4.659 4.320 0.002 0.000 0.235 137 K C 0.552 177.176 176.600 0.041 0.000 1.200 137 K CA -0.186 56.110 56.287 0.016 0.000 1.115 137 K CB 0.374 32.834 32.500 -0.067 0.000 1.474 137 K HN 0.897 nan 8.250 nan 0.000 0.295 138 G N 0.219 109.205 108.800 0.309 0.000 2.543 138 G HA2 0.154 4.115 3.960 0.002 0.000 0.267 138 G HA3 0.154 4.115 3.960 0.002 0.000 0.267 138 G C -0.797 173.899 174.900 -0.340 0.000 1.406 138 G CA -0.486 44.574 45.100 -0.067 0.000 1.048 138 G HN 0.294 nan 8.290 nan 0.000 0.548 139 S N -0.511 114.635 115.700 -0.922 0.000 2.652 139 S HA 0.632 5.103 4.470 0.002 0.000 0.252 139 S C -1.574 172.562 174.600 -0.772 0.000 1.219 139 S CA -0.646 57.160 58.200 -0.656 0.000 1.151 139 S CB -0.321 62.471 63.200 -0.680 0.000 1.080 139 S HN 0.313 nan 8.310 nan 0.000 0.481 140 F N 4.308 124.173 119.950 -0.141 0.000 2.539 140 F HA 0.563 5.095 4.527 0.009 0.000 0.318 140 F C -0.337 175.541 175.800 0.129 0.000 1.135 140 F CA -0.991 56.957 58.000 -0.088 0.000 0.915 140 F CB 1.353 40.084 39.000 -0.448 0.000 1.176 140 F HN 0.257 nan 8.300 nan 0.000 0.440 141 L N 2.135 123.621 121.223 0.438 0.000 2.416 141 L HA 0.401 4.742 4.340 0.002 0.000 0.263 141 L C -0.004 177.111 176.870 0.409 0.000 1.065 141 L CA -1.116 53.919 54.840 0.326 0.000 0.798 141 L CB 1.048 43.190 42.059 0.137 0.000 1.267 141 L HN 0.655 nan 8.230 nan 0.000 0.467 142 N N -0.782 118.083 118.700 0.275 0.000 2.513 142 N HA 0.421 5.163 4.740 0.002 0.000 0.268 142 N C 0.592 176.302 175.510 0.334 0.000 1.180 142 N CA 0.257 53.466 53.050 0.264 0.000 0.948 142 N CB 0.788 39.375 38.487 0.167 0.000 1.083 142 N HN 0.779 nan 8.380 nan 0.000 0.455 143 G N 0.593 109.583 108.800 0.318 0.000 2.238 143 G HA2 -0.360 3.602 3.960 0.002 0.000 0.217 143 G HA3 -0.360 3.602 3.960 0.002 0.000 0.217 143 G C 0.880 175.927 174.900 0.246 0.000 0.996 143 G CA 0.311 45.614 45.100 0.339 0.000 0.632 143 G HN 0.863 nan 8.290 nan 0.000 0.503 144 S N -0.445 115.389 115.700 0.223 0.000 2.527 144 S HA 0.210 4.682 4.470 0.002 0.000 0.222 144 S C 1.310 175.915 174.600 0.009 0.000 0.985 144 S CA 0.714 58.852 58.200 -0.102 0.000 0.921 144 S CB -0.472 62.773 63.200 0.074 0.000 0.772 144 S HN 0.939 nan 8.310 nan 0.000 0.529 145 C N 2.451 121.798 119.300 0.079 0.000 2.538 145 C HA 0.527 4.988 4.460 0.002 0.000 0.408 145 C C 1.936 176.839 174.990 -0.144 0.000 1.421 145 C CA 0.555 59.553 59.018 -0.034 0.000 1.642 145 C CB -0.835 26.909 27.740 0.007 0.000 2.553 145 C HN 0.942 nan 8.230 nan 0.000 0.604 146 G N 2.890 111.540 108.800 -0.249 0.000 2.213 146 G HA2 -0.217 3.744 3.960 0.002 0.000 0.236 146 G HA3 -0.217 3.744 3.960 0.002 0.000 0.236 146 G C 0.276 175.080 174.900 -0.161 0.000 0.991 146 G CA 0.187 45.135 45.100 -0.254 0.000 0.629 146 G HN 0.772 nan 8.290 nan 0.000 0.517 147 S N 0.361 116.008 115.700 -0.088 0.000 2.552 147 S HA 0.448 4.919 4.470 0.002 0.000 0.289 147 S C 0.734 175.374 174.600 0.067 0.000 1.304 147 S CA 0.331 58.534 58.200 0.005 0.000 1.063 147 S CB 1.484 64.737 63.200 0.088 0.000 0.848 147 S HN 1.617 nan 8.310 nan 0.000 0.499 148 V N 0.901 120.891 119.914 0.126 0.000 2.994 148 V HA 1.036 5.157 4.120 0.002 0.000 0.318 148 V C 0.335 176.676 176.094 0.413 0.000 1.085 148 V CA -0.783 61.636 62.300 0.197 0.000 0.998 148 V CB 1.567 33.442 31.823 0.087 0.000 1.063 148 V HN 0.822 nan 8.190 nan 0.000 0.447 149 G N 1.856 110.911 108.800 0.425 0.000 2.495 149 G HA2 0.845 4.806 3.960 0.002 0.000 0.318 149 G HA3 0.845 4.806 3.960 0.002 0.000 0.318 149 G C -1.295 173.790 174.900 0.308 0.000 1.257 149 G CA -0.659 44.651 45.100 0.351 0.000 0.962 149 G HN 1.487 nan 8.290 nan 0.000 0.483 150 F N -0.691 119.334 119.950 0.124 0.000 2.711 150 F HA 0.664 5.191 4.527 0.000 0.000 0.313 150 F C -1.023 174.798 175.800 0.034 0.000 1.141 150 F CA -1.552 56.437 58.000 -0.017 0.000 0.941 150 F CB 1.560 40.457 39.000 -0.172 0.000 1.349 150 F HN 0.329 nan 8.300 nan 0.000 0.464 151 N N 1.113 119.792 118.700 -0.035 0.000 2.229 151 N HA 0.618 5.359 4.740 0.002 0.000 0.298 151 N C -1.587 173.546 175.510 -0.630 0.000 1.114 151 N CA -0.492 52.368 53.050 -0.317 0.000 0.776 151 N CB 3.061 41.528 38.487 -0.033 0.000 1.501 151 N HN 0.588 nan 8.380 nan 0.000 0.474 152 I N 0.652 120.298 120.570 -1.539 0.000 2.460 152 I HA 0.313 4.484 4.170 0.002 0.000 0.298 152 I C -0.553 175.276 176.117 -0.481 0.000 0.989 152 I CA -0.612 60.097 61.300 -0.985 0.000 1.173 152 I CB 1.538 38.821 38.000 -1.194 0.000 1.338 152 I HN 0.213 nan 8.210 nan 0.000 0.456 153 D N 6.497 126.893 120.400 -0.007 0.000 2.542 153 D HA 0.311 4.952 4.640 0.002 0.000 0.252 153 D C -0.396 176.210 176.300 0.509 0.000 1.222 153 D CA -0.281 53.890 54.000 0.284 0.000 0.895 153 D CB 1.672 42.634 40.800 0.270 0.000 1.207 153 D HN 0.532 nan 8.370 nan 0.000 0.558 154 Y N 1.396 121.911 120.300 0.358 0.000 2.819 154 Y HA -0.445 4.105 4.550 0.002 0.000 0.471 154 Y C 1.763 177.807 175.900 0.240 0.000 1.144 154 Y CA 1.889 60.105 58.100 0.193 0.000 2.720 154 Y CB -1.206 37.306 38.460 0.086 0.000 1.169 154 Y HN 0.503 nan 8.280 nan 0.000 0.619 155 D N -0.806 119.805 120.400 0.351 0.000 2.417 155 D HA 0.153 4.794 4.640 0.002 0.000 0.207 155 D C 0.245 176.605 176.300 0.100 0.000 1.075 155 D CA 0.693 54.804 54.000 0.184 0.000 0.851 155 D CB -0.412 40.455 40.800 0.112 0.000 0.976 155 D HN 0.373 nan 8.370 nan 0.000 0.505 156 C N 2.133 121.500 119.300 0.111 0.000 2.303 156 C HA 0.503 4.964 4.460 0.002 0.000 0.341 156 C C 0.234 175.185 174.990 -0.064 0.000 1.244 156 C CA -0.541 58.488 59.018 0.018 0.000 1.765 156 C CB -0.604 27.147 27.740 0.019 0.000 2.379 156 C HN 0.082 nan 8.230 nan 0.000 0.530 157 V N 7.119 126.944 119.914 -0.147 0.000 2.488 157 V HA 0.245 4.366 4.120 0.002 0.000 0.277 157 V C 0.594 176.486 176.094 -0.336 0.000 1.046 157 V CA 0.427 62.523 62.300 -0.340 0.000 0.986 157 V CB 1.507 32.982 31.823 -0.581 0.000 0.989 157 V HN 0.956 nan 8.190 nan 0.000 0.475 158 S N 5.557 121.083 115.700 -0.289 0.000 2.474 158 S HA 0.551 5.022 4.470 0.002 0.000 0.320 158 S C -0.505 174.041 174.600 -0.090 0.000 1.067 158 S CA -0.367 57.758 58.200 -0.125 0.000 1.127 158 S CB 0.051 63.224 63.200 -0.044 0.000 0.971 158 S HN 0.437 nan 8.310 nan 0.000 0.472 159 F N 2.079 122.150 119.950 0.202 0.000 2.467 159 F HA 0.239 4.767 4.527 0.003 0.000 0.362 159 F C 1.543 177.397 175.800 0.089 0.000 1.090 159 F CA -0.827 57.265 58.000 0.153 0.000 1.202 159 F CB 0.479 39.564 39.000 0.141 0.000 1.113 159 F HN 0.722 nan 8.300 nan 0.000 0.541 160 C N 1.658 121.057 119.300 0.165 0.000 3.931 160 C HA 0.408 4.870 4.460 0.002 0.000 0.378 160 C C -0.478 174.555 174.990 0.072 0.000 1.554 160 C CA -0.631 58.429 59.018 0.071 0.000 1.926 160 C CB -1.064 26.662 27.740 -0.023 0.000 2.837 160 C HN 0.696 nan 8.230 nan 0.000 0.701 161 Y N 1.526 121.726 120.300 -0.167 0.000 2.492 161 Y HA 0.711 5.261 4.550 0.001 0.000 0.346 161 Y C -0.929 174.935 175.900 -0.060 0.000 0.997 161 Y CA -1.095 56.928 58.100 -0.129 0.000 1.025 161 Y CB 1.713 39.929 38.460 -0.407 0.000 1.263 161 Y HN 0.306 nan 8.280 nan 0.000 0.454 162 M N 6.287 125.439 119.600 -0.747 0.000 2.165 162 M HA 0.326 4.808 4.480 0.002 0.000 0.283 162 M C -1.999 173.774 176.300 -0.878 0.000 0.978 162 M CA -0.686 54.242 55.300 -0.620 0.000 0.948 162 M CB 0.869 33.191 32.600 -0.464 0.000 1.599 162 M HN 0.931 nan 8.290 nan 0.000 0.450 163 H N 3.269 121.925 119.070 -0.690 0.000 2.764 163 H HA 0.235 4.798 4.556 0.011 0.000 0.341 163 H C -0.182 174.894 175.328 -0.419 0.000 1.072 163 H CA 1.130 56.878 56.048 -0.500 0.000 1.444 163 H CB 0.620 30.084 29.762 -0.498 0.000 1.458 163 H HN 0.716 nan 8.280 nan 0.000 0.572 164 H N 4.083 122.683 119.070 -0.784 0.000 2.521 164 H HA 0.173 4.728 4.556 -0.000 0.000 0.267 164 H C 0.065 175.123 175.328 -0.451 0.000 0.963 164 H CA 0.947 56.747 56.048 -0.413 0.000 1.175 164 H CB 0.676 30.341 29.762 -0.161 0.000 1.450 164 H HN 0.658 nan 8.280 nan 0.000 0.472 165 M N -0.470 118.816 119.600 -0.523 0.000 2.694 165 M HA 0.354 4.835 4.480 0.002 0.000 0.276 165 M C -1.500 174.888 176.300 0.147 0.000 1.167 165 M CA -0.771 54.451 55.300 -0.129 0.000 0.849 165 M CB 3.240 35.857 32.600 0.029 0.000 1.705 165 M HN -0.130 nan 8.290 nan 0.000 0.504 166 E N 1.218 121.567 120.200 0.250 0.000 2.214 166 E HA 0.676 5.027 4.350 0.002 0.000 0.274 166 E C -1.745 174.915 176.600 0.100 0.000 0.977 166 E CA -0.792 55.790 56.400 0.303 0.000 0.827 166 E CB 1.550 31.476 29.700 0.377 0.000 1.130 166 E HN 0.630 nan 8.360 nan 0.000 0.394 167 L N 4.820 126.051 121.223 0.014 0.000 2.387 167 L HA 0.330 4.671 4.340 0.002 0.000 0.266 167 L C -1.672 175.202 176.870 0.008 0.000 1.059 167 L CA -2.138 52.698 54.840 -0.008 0.000 0.801 167 L CB 0.566 42.595 42.059 -0.049 0.000 1.223 167 L HN 0.584 nan 8.230 nan 0.000 0.456 168 P HA -0.134 nan 4.420 nan 0.000 0.216 168 P C 1.203 178.510 177.300 0.010 0.000 1.150 168 P CA 1.355 64.469 63.100 0.024 0.000 0.843 168 P CB -0.016 31.703 31.700 0.031 0.000 0.787 169 T N -2.148 112.408 114.554 0.004 0.000 2.897 169 T HA -0.026 4.326 4.350 0.002 0.000 0.271 169 T C 1.693 176.369 174.700 -0.040 0.000 1.084 169 T CA 1.549 63.642 62.100 -0.010 0.000 1.123 169 T CB -1.039 67.826 68.868 -0.006 0.000 0.865 169 T HN 0.356 nan 8.240 nan 0.000 0.496 170 G N 0.692 109.453 108.800 -0.064 0.000 2.175 170 G HA2 -0.252 3.709 3.960 0.002 0.000 0.244 170 G HA3 -0.252 3.709 3.960 0.002 0.000 0.244 170 G C 0.373 175.089 174.900 -0.308 0.000 0.982 170 G CA 0.141 45.175 45.100 -0.109 0.000 0.641 170 G HN 0.958 nan 8.290 nan 0.000 0.527 171 V N -2.322 117.423 119.914 -0.282 0.000 3.403 171 V HA 0.898 5.019 4.120 0.002 0.000 0.305 171 V C 0.350 176.158 176.094 -0.476 0.000 1.060 171 V CA -0.740 61.331 62.300 -0.383 0.000 1.053 171 V CB 1.075 32.821 31.823 -0.128 0.000 1.198 171 V HN 0.393 nan 8.190 nan 0.000 0.447 172 H N -0.365 118.800 119.070 0.159 0.000 2.747 172 H HA 0.899 5.453 4.556 -0.002 0.000 0.371 172 H C -0.297 175.159 175.328 0.214 0.000 1.161 172 H CA 0.029 56.242 56.048 0.276 0.000 1.167 172 H CB 1.961 32.018 29.762 0.492 0.000 1.732 172 H HN 1.154 nan 8.280 nan 0.000 0.544 173 A N 1.162 124.211 122.820 0.382 0.000 2.520 173 A HA 0.802 5.123 4.320 0.002 0.000 0.298 173 A C -0.492 177.306 177.584 0.357 0.000 1.051 173 A CA 0.036 52.233 52.037 0.267 0.000 0.690 173 A CB 1.607 20.486 19.000 -0.202 0.000 1.281 173 A HN 0.950 nan 8.150 nan 0.000 0.402 174 G N -0.348 108.668 108.800 0.359 0.000 2.561 174 G HA2 0.765 4.726 3.960 0.002 0.000 0.310 174 G HA3 0.765 4.726 3.960 0.002 0.000 0.310 174 G C -0.470 174.263 174.900 -0.277 0.000 1.292 174 G CA 0.376 45.400 45.100 -0.126 0.000 0.811 174 G HN 1.592 nan 8.290 nan 0.000 0.482 175 T N -1.514 112.759 114.554 -0.468 0.000 2.940 175 T HA 0.644 4.995 4.350 0.002 0.000 0.288 175 T C -0.139 174.400 174.700 -0.269 0.000 1.045 175 T CA -0.049 61.763 62.100 -0.481 0.000 1.018 175 T CB 1.788 70.306 68.868 -0.583 0.000 1.151 175 T HN 0.799 nan 8.240 nan 0.000 0.529 176 D N 0.328 120.472 120.400 -0.425 0.000 2.380 176 D HA 0.070 4.712 4.640 0.002 0.000 0.254 176 D C 0.932 177.046 176.300 -0.309 0.000 1.288 176 D CA -0.949 52.905 54.000 -0.243 0.000 1.008 176 D CB 0.177 40.808 40.800 -0.282 0.000 1.099 176 D HN 0.302 nan 8.370 nan 0.000 0.537 177 L N -0.428 120.560 121.223 -0.392 0.000 2.627 177 L HA 0.093 4.434 4.340 0.002 0.000 0.232 177 L C 1.099 177.624 176.870 -0.576 0.000 1.150 177 L CA 0.761 55.142 54.840 -0.765 0.000 0.917 177 L CB -0.986 40.060 42.059 -1.689 0.000 1.104 177 L HN 0.515 nan 8.230 nan 0.000 0.445 178 E N -0.699 119.341 120.200 -0.267 0.000 2.481 178 E HA 0.162 4.513 4.350 0.002 0.000 0.198 178 E C 1.338 177.873 176.600 -0.107 0.000 1.027 178 E CA 0.441 56.780 56.400 -0.102 0.000 0.900 178 E CB 0.582 30.265 29.700 -0.029 0.000 0.993 178 E HN 0.483 nan 8.360 nan 0.000 0.482 179 G N 2.013 110.708 108.800 -0.175 0.000 2.175 179 G HA2 -0.268 3.694 3.960 0.002 0.000 0.244 179 G HA3 -0.268 3.694 3.960 0.002 0.000 0.244 179 G C 0.265 175.046 174.900 -0.199 0.000 0.982 179 G CA -0.013 44.987 45.100 -0.168 0.000 0.641 179 G HN 0.062 nan 8.290 nan 0.000 0.527 180 K N 0.535 120.813 120.400 -0.204 0.000 2.349 180 K HA 0.587 4.908 4.320 0.002 0.000 0.288 180 K C 0.355 176.790 176.600 -0.276 0.000 1.058 180 K CA -0.421 55.758 56.287 -0.179 0.000 0.953 180 K CB -0.028 32.367 32.500 -0.175 0.000 0.997 180 K HN 0.131 nan 8.250 nan 0.000 0.477 181 F N 2.499 122.327 119.950 -0.204 0.000 2.496 181 F HA 0.061 4.599 4.527 0.018 0.000 0.344 181 F C 0.376 176.106 175.800 -0.116 0.000 1.155 181 F CA 0.419 58.341 58.000 -0.130 0.000 1.302 181 F CB 0.392 39.372 39.000 -0.033 0.000 1.159 181 F HN 0.413 nan 8.300 nan 0.000 0.595 182 Y N 1.781 122.286 120.300 0.342 0.000 2.313 182 Y HA 0.471 5.020 4.550 -0.001 0.000 0.332 182 Y C 0.806 176.974 175.900 0.446 0.000 1.071 182 Y CA 0.074 58.384 58.100 0.349 0.000 1.169 182 Y CB 0.796 39.484 38.460 0.380 0.000 1.192 182 Y HN 0.843 nan 8.280 nan 0.000 0.487 183 G N 4.176 113.167 108.800 0.320 0.000 2.645 183 G HA2 -0.206 3.755 3.960 0.002 0.000 0.239 183 G HA3 -0.206 3.755 3.960 0.002 0.000 0.239 183 G C -2.492 172.317 174.900 -0.151 0.000 1.331 183 G CA -0.568 44.504 45.100 -0.047 0.000 0.890 183 G HN 0.586 nan 8.290 nan 0.000 0.572 184 P HA 0.518 nan 4.420 nan 0.000 0.215 184 P C -0.860 176.040 177.300 -0.667 0.000 1.872 184 P CA -0.217 62.574 63.100 -0.515 0.000 0.996 184 P CB -0.489 30.912 31.700 -0.498 0.000 1.772 185 F N 0.384 120.227 119.950 -0.177 0.000 2.522 185 F HA 0.491 5.007 4.527 -0.019 0.000 0.324 185 F C 0.744 175.992 175.800 -0.920 0.000 1.077 185 F CA -1.228 56.544 58.000 -0.379 0.000 0.944 185 F CB 1.979 40.852 39.000 -0.212 0.000 1.175 185 F HN -0.169 nan 8.300 nan 0.000 0.468 186 V N -1.226 118.336 119.914 -0.588 0.000 2.769 186 V HA 0.525 4.646 4.120 0.002 0.000 0.312 186 V C -0.702 175.078 176.094 -0.524 0.000 1.061 186 V CA -1.040 60.851 62.300 -0.682 0.000 0.931 186 V CB 1.911 33.572 31.823 -0.269 0.000 1.010 186 V HN 0.756 nan 8.190 nan 0.000 0.433 187 D N 2.438 122.659 120.400 -0.299 0.000 2.608 187 D HA 0.331 4.972 4.640 0.002 0.000 0.224 187 D C 0.009 176.401 176.300 0.154 0.000 1.123 187 D CA -0.128 53.918 54.000 0.078 0.000 1.030 187 D CB -0.127 40.838 40.800 0.275 0.000 1.093 187 D HN 0.682 nan 8.370 nan 0.000 0.497 188 R N 0.417 120.953 120.500 0.060 0.000 2.604 188 R HA 0.178 4.519 4.340 0.002 0.000 0.270 188 R C -0.792 175.518 176.300 0.016 0.000 1.052 188 R CA -0.817 55.322 56.100 0.064 0.000 0.902 188 R CB 1.226 31.558 30.300 0.053 0.000 1.233 188 R HN -0.011 nan 8.270 nan 0.000 0.455 189 Q N 1.914 121.717 119.800 0.004 0.000 3.107 189 Q HA 0.070 4.411 4.340 0.002 0.000 0.268 189 Q C -0.243 175.757 176.000 0.001 0.000 1.382 189 Q CA 0.142 55.943 55.803 -0.003 0.000 0.927 189 Q CB -0.067 28.663 28.738 -0.012 0.000 1.755 189 Q HN 0.671 nan 8.270 nan 0.000 0.545 190 T N -2.882 111.675 114.554 0.005 0.000 2.819 190 T HA 0.772 5.123 4.350 0.002 0.000 0.271 190 T C -0.261 174.448 174.700 0.015 0.000 0.986 190 T CA -0.545 61.558 62.100 0.005 0.000 0.989 190 T CB 1.117 69.984 68.868 -0.002 0.000 1.396 190 T HN 0.209 nan 8.240 nan 0.000 0.597 191 A N 2.167 124.995 122.820 0.014 0.000 2.774 191 A HA 0.536 4.857 4.320 0.002 0.000 0.326 191 A C 0.223 177.828 177.584 0.035 0.000 1.478 191 A CA -0.783 51.268 52.037 0.024 0.000 1.099 191 A CB -0.771 18.238 19.000 0.015 0.000 1.148 191 A HN 0.757 nan 8.150 nan 0.000 0.519 192 Q N 1.117 120.957 119.800 0.067 0.000 2.377 192 Q HA 0.853 5.194 4.340 0.002 0.000 0.271 192 Q C -0.740 175.357 176.000 0.162 0.000 1.077 192 Q CA -0.914 54.956 55.803 0.111 0.000 0.820 192 Q CB 2.210 31.055 28.738 0.177 0.000 1.347 192 Q HN 0.656 nan 8.270 nan 0.000 0.444 193 A N 0.956 123.883 122.820 0.180 0.000 2.498 193 A HA 0.828 5.149 4.320 0.002 0.000 0.298 193 A C -1.145 176.604 177.584 0.275 0.000 1.075 193 A CA -0.497 51.654 52.037 0.191 0.000 0.714 193 A CB 1.733 20.794 19.000 0.102 0.000 1.299 193 A HN 0.915 nan 8.150 nan 0.000 0.407 194 A N 0.596 123.579 122.820 0.273 0.000 2.401 194 A HA 0.609 4.930 4.320 0.002 0.000 0.259 194 A C 0.859 178.544 177.584 0.168 0.000 1.103 194 A CA 0.321 52.540 52.037 0.303 0.000 0.789 194 A CB -0.079 19.066 19.000 0.240 0.000 1.035 194 A HN 1.921 nan 8.150 nan 0.000 0.491 195 G N 0.813 109.705 108.800 0.153 0.000 2.634 195 G HA2 0.440 4.402 3.960 0.002 0.000 0.255 195 G HA3 0.440 4.402 3.960 0.002 0.000 0.255 195 G C 0.493 175.444 174.900 0.086 0.000 1.205 195 G CA 0.310 45.468 45.100 0.097 0.000 0.884 195 G HN 1.191 nan 8.290 nan 0.000 0.549 196 T N -0.987 113.603 114.554 0.060 0.000 2.932 196 T HA 0.241 4.593 4.350 0.002 0.000 0.312 196 T C -0.164 174.561 174.700 0.042 0.000 1.071 196 T CA -0.406 61.721 62.100 0.045 0.000 1.128 196 T CB 1.380 70.268 68.868 0.033 0.000 0.984 196 T HN 0.394 nan 8.240 nan 0.000 0.549 197 D N 1.065 121.481 120.400 0.027 0.000 2.253 197 D HA 0.481 5.122 4.640 0.002 0.000 0.249 197 D C 0.179 176.478 176.300 -0.002 0.000 1.049 197 D CA -0.234 53.772 54.000 0.009 0.000 0.929 197 D CB 1.308 42.104 40.800 -0.006 0.000 1.176 197 D HN 0.825 nan 8.370 nan 0.000 0.437 198 T N -1.225 113.317 114.554 -0.020 0.000 2.930 198 T HA 0.511 4.862 4.350 0.002 0.000 0.290 198 T C -0.058 174.578 174.700 -0.105 0.000 1.052 198 T CA -0.901 61.180 62.100 -0.033 0.000 1.017 198 T CB 1.172 70.038 68.868 -0.005 0.000 1.137 198 T HN 0.173 nan 8.240 nan 0.000 0.511 199 T N 2.107 116.548 114.554 -0.188 0.000 2.814 199 T HA 0.289 4.640 4.350 0.002 0.000 0.297 199 T C 0.577 175.051 174.700 -0.376 0.000 0.956 199 T CA -0.300 61.565 62.100 -0.393 0.000 1.123 199 T CB -0.327 68.030 68.868 -0.851 0.000 0.902 199 T HN 0.484 nan 8.240 nan 0.000 0.528 200 I N 4.352 124.753 120.570 -0.281 0.000 2.453 200 I HA -0.004 4.167 4.170 0.002 0.000 0.300 200 I C 1.768 177.766 176.117 -0.199 0.000 1.159 200 I CA -0.118 61.064 61.300 -0.196 0.000 1.379 200 I CB -0.235 37.680 38.000 -0.142 0.000 1.460 200 I HN 0.729 nan 8.210 nan 0.000 0.601 201 T N 4.884 119.344 114.554 -0.156 0.000 2.708 201 T HA -0.200 4.151 4.350 0.002 0.000 0.266 201 T C 1.876 176.576 174.700 0.001 0.000 1.037 201 T CA 1.143 63.244 62.100 0.000 0.000 1.146 201 T CB -0.113 68.879 68.868 0.207 0.000 0.865 201 T HN 0.539 nan 8.240 nan 0.000 0.435 202 L N 2.357 123.498 121.223 -0.137 0.000 1.997 202 L HA -0.196 4.145 4.340 0.002 0.000 0.216 202 L C 1.867 178.747 176.870 0.017 0.000 1.074 202 L CA 1.900 56.674 54.840 -0.111 0.000 0.763 202 L CB -0.986 40.929 42.059 -0.240 0.000 0.890 202 L HN 0.124 nan 8.230 nan 0.000 0.434 203 N N -0.676 118.030 118.700 0.010 0.000 2.120 203 N HA -0.132 4.609 4.740 0.002 0.000 0.188 203 N C 1.911 177.511 175.510 0.150 0.000 1.024 203 N CA 1.639 54.739 53.050 0.085 0.000 0.852 203 N CB -0.638 37.870 38.487 0.036 0.000 1.003 203 N HN 0.317 nan 8.380 nan 0.000 0.424 204 V N 1.654 121.623 119.914 0.093 0.000 2.332 204 V HA -0.185 3.936 4.120 0.002 0.000 0.248 204 V C 2.355 178.587 176.094 0.230 0.000 1.055 204 V CA 1.220 63.616 62.300 0.160 0.000 1.038 204 V CB -0.551 31.353 31.823 0.134 0.000 0.651 204 V HN 0.233 nan 8.190 nan 0.000 0.450 205 L N -0.015 121.316 121.223 0.180 0.000 2.017 205 L HA -0.180 4.161 4.340 0.002 0.000 0.208 205 L C 2.766 179.815 176.870 0.298 0.000 1.073 205 L CA 1.677 56.628 54.840 0.185 0.000 0.745 205 L CB -0.867 41.291 42.059 0.164 0.000 0.894 205 L HN 0.359 nan 8.230 nan 0.000 0.432 206 A N -0.637 122.344 122.820 0.269 0.000 1.883 206 A HA -0.297 4.025 4.320 0.002 0.000 0.217 206 A C 2.012 179.738 177.584 0.236 0.000 1.186 206 A CA 1.824 54.014 52.037 0.257 0.000 0.624 206 A CB -1.226 17.895 19.000 0.202 0.000 0.822 206 A HN 0.629 nan 8.150 nan 0.000 0.444 207 W N 0.528 121.859 121.300 0.053 0.000 2.342 207 W HA -0.159 4.503 4.660 0.004 0.000 0.297 207 W C 1.793 178.240 176.519 -0.120 0.000 1.213 207 W CA 1.891 59.207 57.345 -0.047 0.000 1.251 207 W CB -0.254 29.217 29.460 0.018 0.000 1.136 207 W HN 0.279 nan 8.180 nan 0.000 0.526 208 L N -1.272 119.941 121.223 -0.017 0.000 2.109 208 L HA -0.225 4.116 4.340 0.002 0.000 0.207 208 L C 2.219 178.981 176.870 -0.180 0.000 1.086 208 L CA 1.108 55.807 54.840 -0.234 0.000 0.760 208 L CB -1.043 40.872 42.059 -0.239 0.000 0.910 208 L HN -0.048 nan 8.230 nan 0.000 0.437 209 Y N -0.040 120.196 120.300 -0.107 0.000 2.224 209 Y HA -0.238 4.313 4.550 0.002 0.000 0.289 209 Y C 2.626 178.387 175.900 -0.232 0.000 1.146 209 Y CA 1.150 59.177 58.100 -0.121 0.000 1.182 209 Y CB -0.556 37.854 38.460 -0.083 0.000 0.983 209 Y HN 0.143 nan 8.280 nan 0.000 0.524 210 A N 0.206 122.898 122.820 -0.213 0.000 1.865 210 A HA -0.216 4.106 4.320 0.002 0.000 0.217 210 A C 2.482 179.717 177.584 -0.581 0.000 1.191 210 A CA 2.093 53.809 52.037 -0.536 0.000 0.623 210 A CB -1.387 17.044 19.000 -0.949 0.000 0.826 210 A HN 0.415 nan 8.150 nan 0.000 0.444 211 A N -0.567 121.892 122.820 -0.601 0.000 1.873 211 A HA -0.090 4.231 4.320 0.002 0.000 0.218 211 A C 2.252 179.674 177.584 -0.270 0.000 1.193 211 A CA 2.117 53.884 52.037 -0.450 0.000 0.629 211 A CB -1.223 17.553 19.000 -0.374 0.000 0.826 211 A HN 0.506 nan 8.150 nan 0.000 0.447 212 V N 0.156 119.938 119.914 -0.219 0.000 2.324 212 V HA -0.318 3.804 4.120 0.002 0.000 0.250 212 V C 2.428 178.415 176.094 -0.177 0.000 1.060 212 V CA 2.194 64.354 62.300 -0.232 0.000 1.042 212 V CB -0.739 30.948 31.823 -0.228 0.000 0.650 212 V HN 0.583 nan 8.190 nan 0.000 0.450 213 I N 0.245 120.718 120.570 -0.162 0.000 2.264 213 I HA -0.244 3.928 4.170 0.002 0.000 0.248 213 I C 1.935 177.973 176.117 -0.132 0.000 1.111 213 I CA 1.514 62.736 61.300 -0.129 0.000 1.382 213 I CB -0.398 37.525 38.000 -0.128 0.000 1.060 213 I HN 0.394 nan 8.210 nan 0.000 0.418 214 N N 0.967 119.561 118.700 -0.177 0.000 2.434 214 N HA 0.003 4.744 4.740 0.002 0.000 0.196 214 N C 1.135 176.582 175.510 -0.105 0.000 1.183 214 N CA 0.845 53.816 53.050 -0.132 0.000 0.849 214 N CB 0.431 38.822 38.487 -0.160 0.000 0.992 214 N HN 0.512 nan 8.380 nan 0.000 0.460 215 G N 1.580 110.310 108.800 -0.117 0.000 2.153 215 G HA2 -0.240 3.721 3.960 0.002 0.000 0.252 215 G HA3 -0.240 3.721 3.960 0.002 0.000 0.252 215 G C -0.228 174.610 174.900 -0.104 0.000 0.994 215 G CA 0.084 45.121 45.100 -0.104 0.000 0.698 215 G HN 0.354 nan 8.290 nan 0.000 0.521 216 D N 0.303 120.626 120.400 -0.128 0.000 2.485 216 D HA 0.450 5.091 4.640 0.002 0.000 0.221 216 D C 1.438 177.582 176.300 -0.260 0.000 1.112 216 D CA -0.635 53.318 54.000 -0.080 0.000 0.911 216 D CB -0.006 40.780 40.800 -0.022 0.000 1.019 216 D HN 0.630 nan 8.370 nan 0.000 0.516 217 R N 3.295 123.583 120.500 -0.355 0.000 2.590 217 R HA 0.129 4.470 4.340 0.002 0.000 0.410 217 R C 1.353 177.225 176.300 -0.712 0.000 1.010 217 R CA -0.606 55.042 56.100 -0.752 0.000 1.155 217 R CB -0.624 29.405 30.300 -0.453 0.000 1.455 217 R HN 0.309 nan 8.270 nan 0.000 0.567 218 W N 1.311 122.367 121.300 -0.407 0.000 2.421 218 W HA -0.113 4.548 4.660 0.002 0.000 0.270 218 W C 0.243 176.667 176.519 -0.159 0.000 1.233 218 W CA 0.354 57.579 57.345 -0.200 0.000 1.226 218 W CB -0.534 28.895 29.460 -0.052 0.000 1.121 218 W HN 0.165 nan 8.180 nan 0.000 0.579 219 F N 0.300 119.724 119.950 -0.878 0.000 2.776 219 F HA 0.428 4.956 4.527 0.003 0.000 0.300 219 F C 0.937 176.487 175.800 -0.417 0.000 1.116 219 F CA -1.158 56.263 58.000 -0.966 0.000 1.375 219 F CB -1.410 36.672 39.000 -1.530 0.000 1.109 219 F HN -0.348 nan 8.300 nan 0.000 0.585 220 L N 2.278 123.193 121.223 -0.514 0.000 2.476 220 L HA 0.162 4.504 4.340 0.002 0.000 0.264 220 L C -0.117 176.697 176.870 -0.094 0.000 1.224 220 L CA -0.236 54.450 54.840 -0.257 0.000 0.821 220 L CB 0.303 42.167 42.059 -0.326 0.000 1.101 220 L HN 0.401 nan 8.230 nan 0.000 0.488 221 N N -0.768 117.914 118.700 -0.030 0.000 2.902 221 N HA 0.339 5.080 4.740 0.002 0.000 0.268 221 N C -0.397 175.119 175.510 0.011 0.000 1.450 221 N CA -1.155 51.916 53.050 0.035 0.000 0.819 221 N CB 0.746 39.312 38.487 0.132 0.000 1.540 221 N HN 0.468 nan 8.380 nan 0.000 0.545 222 R N -0.761 119.740 120.500 0.002 0.000 2.363 222 R HA 0.352 4.693 4.340 0.002 0.000 0.236 222 R C -0.856 175.247 176.300 -0.328 0.000 0.966 222 R CA -0.109 55.890 56.100 -0.168 0.000 1.100 222 R CB -0.560 29.591 30.300 -0.247 0.000 1.125 222 R HN 0.330 nan 8.270 nan 0.000 0.514 223 F N -0.567 119.376 119.950 -0.012 0.000 2.594 223 F HA 0.485 5.013 4.527 0.002 0.000 0.335 223 F C 0.642 176.441 175.800 -0.002 0.000 1.058 223 F CA -0.692 57.307 58.000 -0.002 0.000 0.981 223 F CB 2.296 41.300 39.000 0.007 0.000 1.289 223 F HN -0.175 nan 8.300 nan 0.000 0.490 224 T N -0.722 113.987 114.554 0.258 0.000 2.773 224 T HA 0.630 4.981 4.350 0.002 0.000 0.278 224 T C -0.959 173.828 174.700 0.146 0.000 1.011 224 T CA -0.252 61.934 62.100 0.143 0.000 1.014 224 T CB 1.827 70.744 68.868 0.082 0.000 1.293 224 T HN 0.731 nan 8.240 nan 0.000 0.554 225 T N -0.092 114.525 114.554 0.104 0.000 2.754 225 T HA 0.694 5.045 4.350 0.002 0.000 0.296 225 T C -0.819 173.940 174.700 0.097 0.000 1.205 225 T CA -0.157 62.009 62.100 0.110 0.000 1.009 225 T CB 1.266 70.220 68.868 0.143 0.000 1.368 225 T HN 0.977 nan 8.240 nan 0.000 0.509 226 T N 0.901 115.521 114.554 0.110 0.000 2.952 226 T HA 0.505 4.856 4.350 0.002 0.000 0.286 226 T C 1.491 176.277 174.700 0.144 0.000 1.024 226 T CA -0.972 61.189 62.100 0.102 0.000 1.029 226 T CB 0.750 69.669 68.868 0.085 0.000 1.094 226 T HN 0.323 nan 8.240 nan 0.000 0.515 227 L N 1.338 122.638 121.223 0.129 0.000 1.990 227 L HA -0.119 4.222 4.340 0.002 0.000 0.213 227 L C 2.584 179.571 176.870 0.194 0.000 1.072 227 L CA 2.053 56.998 54.840 0.174 0.000 0.755 227 L CB -1.944 40.194 42.059 0.131 0.000 0.889 227 L HN 0.809 nan 8.230 nan 0.000 0.432 228 N N 0.188 118.966 118.700 0.129 0.000 2.036 228 N HA -0.208 4.533 4.740 0.002 0.000 0.195 228 N C 1.436 177.003 175.510 0.095 0.000 1.037 228 N CA 1.911 55.021 53.050 0.099 0.000 0.855 228 N CB -0.090 38.440 38.487 0.071 0.000 1.033 228 N HN 0.353 nan 8.380 nan 0.000 0.423 229 D N -1.207 119.255 120.400 0.103 0.000 2.117 229 D HA -0.109 4.532 4.640 0.002 0.000 0.197 229 D C 1.503 177.863 176.300 0.100 0.000 0.987 229 D CA 0.719 54.770 54.000 0.085 0.000 0.829 229 D CB -0.224 40.626 40.800 0.083 0.000 0.961 229 D HN 0.292 nan 8.370 nan 0.000 0.460 230 F N 1.356 121.330 119.950 0.039 0.000 2.134 230 F HA -0.135 4.393 4.527 0.002 0.000 0.299 230 F C 1.796 177.626 175.800 0.050 0.000 1.097 230 F CA 1.062 59.086 58.000 0.039 0.000 1.264 230 F CB -0.120 38.909 39.000 0.048 0.000 1.001 230 F HN -0.151 nan 8.300 nan 0.000 0.479 231 N N 0.788 119.507 118.700 0.031 0.000 2.244 231 N HA -0.106 4.635 4.740 0.002 0.000 0.183 231 N C 1.972 177.427 175.510 -0.092 0.000 1.016 231 N CA 1.275 54.302 53.050 -0.038 0.000 0.866 231 N CB -0.452 38.100 38.487 0.108 0.000 0.980 231 N HN 0.368 nan 8.380 nan 0.000 0.430 232 L N 0.050 121.239 121.223 -0.056 0.000 2.275 232 L HA -0.074 4.267 4.340 0.002 0.000 0.215 232 L C 1.919 178.737 176.870 -0.087 0.000 1.119 232 L CA 0.457 55.266 54.840 -0.051 0.000 0.790 232 L CB -0.052 41.996 42.059 -0.019 0.000 0.919 232 L HN -0.017 nan 8.230 nan 0.000 0.443 233 V N -0.630 119.194 119.914 -0.151 0.000 2.341 233 V HA -0.054 4.067 4.120 0.002 0.000 0.240 233 V C 2.669 178.678 176.094 -0.141 0.000 1.035 233 V CA 1.299 63.524 62.300 -0.126 0.000 1.033 233 V CB -0.632 31.104 31.823 -0.145 0.000 0.678 233 V HN 0.379 nan 8.190 nan 0.000 0.464 234 A N 0.351 122.910 122.820 -0.436 0.000 1.896 234 A HA -0.347 3.974 4.320 0.002 0.000 0.220 234 A C 2.218 179.767 177.584 -0.059 0.000 1.206 234 A CA 2.837 54.645 52.037 -0.382 0.000 0.647 234 A CB -0.696 17.984 19.000 -0.532 0.000 0.828 234 A HN 0.519 nan 8.150 nan 0.000 0.455 235 M N -1.260 118.305 119.600 -0.059 0.000 2.358 235 M HA -0.118 4.363 4.480 0.002 0.000 0.264 235 M C 1.777 178.056 176.300 -0.036 0.000 1.064 235 M CA 1.144 56.442 55.300 -0.004 0.000 1.093 235 M CB -0.369 32.225 32.600 -0.009 0.000 1.401 235 M HN 0.239 nan 8.290 nan 0.000 0.440 236 K N -0.153 120.187 120.400 -0.102 0.000 2.217 236 K HA -0.072 4.249 4.320 0.002 0.000 0.202 236 K C 0.800 177.183 176.600 -0.362 0.000 1.051 236 K CA 1.235 57.372 56.287 -0.249 0.000 0.952 236 K CB -0.070 32.215 32.500 -0.358 0.000 0.736 236 K HN 0.434 nan 8.250 nan 0.000 0.453 237 Y N 0.346 120.600 120.300 -0.076 0.000 2.571 237 Y HA 0.102 4.653 4.550 0.001 0.000 0.275 237 Y C 0.397 176.368 175.900 0.119 0.000 1.179 237 Y CA -0.531 57.546 58.100 -0.038 0.000 1.242 237 Y CB 0.035 38.378 38.460 -0.195 0.000 1.126 237 Y HN 0.107 nan 8.280 nan 0.000 0.524 238 N N -0.678 118.134 118.700 0.186 0.000 2.776 238 N HA -0.261 4.480 4.740 0.002 0.000 0.250 238 N C -1.091 174.583 175.510 0.273 0.000 1.112 238 N CA 0.369 53.526 53.050 0.179 0.000 0.733 238 N CB -1.644 36.920 38.487 0.128 0.000 1.097 238 N HN 0.248 nan 8.380 nan 0.000 0.558 239 Y N 0.964 121.288 120.300 0.041 0.000 2.307 239 Y HA 0.358 4.909 4.550 0.003 0.000 0.324 239 Y C 1.298 177.219 175.900 0.036 0.000 1.238 239 Y CA -0.703 57.418 58.100 0.036 0.000 1.280 239 Y CB 0.583 39.064 38.460 0.034 0.000 1.248 239 Y HN 0.040 nan 8.280 nan 0.000 0.508 240 E N 3.499 123.772 120.200 0.122 0.000 2.373 240 E HA 0.148 4.499 4.350 0.002 0.000 0.267 240 E C -2.342 174.364 176.600 0.177 0.000 1.032 240 E CA -1.794 54.671 56.400 0.108 0.000 0.889 240 E CB 0.543 30.270 29.700 0.046 0.000 0.984 240 E HN 0.280 nan 8.360 nan 0.000 0.425 241 P HA -0.053 nan 4.420 nan 0.000 0.265 241 P C -0.758 176.724 177.300 0.303 0.000 1.193 241 P CA 0.059 63.284 63.100 0.208 0.000 0.765 241 P CB 0.350 32.147 31.700 0.161 0.000 0.823 242 L N 4.137 125.579 121.223 0.366 0.000 2.292 242 L HA 0.411 4.752 4.340 0.002 0.000 0.284 242 L C 0.485 177.587 176.870 0.386 0.000 1.065 242 L CA 0.307 55.418 54.840 0.451 0.000 0.806 242 L CB 0.665 42.945 42.059 0.368 0.000 1.175 242 L HN 0.443 nan 8.230 nan 0.000 0.431 243 T N 0.487 115.290 114.554 0.415 0.000 2.944 243 T HA 0.271 4.622 4.350 0.002 0.000 0.284 243 T C 0.686 175.406 174.700 0.032 0.000 1.010 243 T CA -0.542 61.580 62.100 0.037 0.000 1.025 243 T CB 1.441 70.167 68.868 -0.237 0.000 1.079 243 T HN 0.573 nan 8.240 nan 0.000 0.516 244 Q N 0.485 120.294 119.800 0.016 0.000 2.152 244 Q HA -0.162 4.179 4.340 0.002 0.000 0.206 244 Q C 1.698 177.701 176.000 0.004 0.000 0.985 244 Q CA 2.353 58.170 55.803 0.023 0.000 0.863 244 Q CB -0.839 27.910 28.738 0.018 0.000 0.904 244 Q HN 0.919 nan 8.270 nan 0.000 0.422 245 D N -1.657 118.708 120.400 -0.059 0.000 2.144 245 D HA -0.166 4.475 4.640 0.002 0.000 0.199 245 D C 1.388 177.685 176.300 -0.007 0.000 0.984 245 D CA 1.471 55.434 54.000 -0.062 0.000 0.834 245 D CB -0.025 40.706 40.800 -0.116 0.000 0.955 245 D HN 0.573 nan 8.370 nan 0.000 0.465 246 H N -1.109 117.993 119.070 0.053 0.000 2.290 246 H HA -0.089 4.468 4.556 0.001 0.000 0.298 246 H C 2.291 177.643 175.328 0.041 0.000 1.087 246 H CA 1.201 57.282 56.048 0.055 0.000 1.291 246 H CB -0.064 29.740 29.762 0.069 0.000 1.369 246 H HN -0.010 nan 8.280 nan 0.000 0.492 247 V N 1.310 121.323 119.914 0.165 0.000 2.317 247 V HA -0.305 3.816 4.120 0.002 0.000 0.251 247 V C 1.587 177.715 176.094 0.056 0.000 1.065 247 V CA 2.140 64.493 62.300 0.089 0.000 1.049 247 V CB -0.350 31.511 31.823 0.064 0.000 0.651 247 V HN 0.519 nan 8.190 nan 0.000 0.450 248 D N -0.380 120.051 120.400 0.052 0.000 2.219 248 D HA -0.047 4.594 4.640 0.002 0.000 0.205 248 D C 1.911 178.233 176.300 0.036 0.000 0.970 248 D CA 1.026 55.047 54.000 0.034 0.000 0.851 248 D CB -0.175 40.643 40.800 0.030 0.000 0.943 248 D HN 0.441 nan 8.370 nan 0.000 0.488 249 I N 0.171 120.778 120.570 0.062 0.000 2.830 249 I HA -0.125 4.046 4.170 0.002 0.000 0.263 249 I C 1.802 177.937 176.117 0.030 0.000 1.230 249 I CA 0.445 61.785 61.300 0.068 0.000 1.480 249 I CB 0.084 38.151 38.000 0.112 0.000 1.095 249 I HN -0.062 nan 8.210 nan 0.000 0.455 250 L N 0.161 121.382 121.223 -0.005 0.000 2.558 250 L HA 0.127 4.468 4.340 0.002 0.000 0.225 250 L C 2.489 179.259 176.870 -0.167 0.000 1.128 250 L CA 0.246 55.017 54.840 -0.115 0.000 0.868 250 L CB -0.549 41.440 42.059 -0.117 0.000 1.006 250 L HN 0.246 nan 8.230 nan 0.000 0.454 251 G N 1.708 110.464 108.800 -0.075 0.000 2.556 251 G HA2 -0.251 3.710 3.960 0.002 0.000 0.220 251 G HA3 -0.251 3.710 3.960 0.002 0.000 0.220 251 G C -0.699 174.148 174.900 -0.088 0.000 1.156 251 G CA 0.920 45.981 45.100 -0.065 0.000 0.766 251 G HN 0.319 nan 8.290 nan 0.000 0.583 252 P HA -0.031 nan 4.420 nan 0.000 0.215 252 P C 2.079 179.303 177.300 -0.127 0.000 1.157 252 P CA 0.745 63.805 63.100 -0.067 0.000 0.863 252 P CB -0.171 31.514 31.700 -0.026 0.000 0.787 253 L N -0.583 120.503 121.223 -0.230 0.000 2.141 253 L HA -0.121 4.220 4.340 0.002 0.000 0.209 253 L C 2.596 179.193 176.870 -0.455 0.000 1.094 253 L CA 1.834 56.452 54.840 -0.369 0.000 0.763 253 L CB -1.001 40.710 42.059 -0.579 0.000 0.908 253 L HN 0.115 nan 8.230 nan 0.000 0.437 254 S N -0.015 115.418 115.700 -0.446 0.000 2.414 254 S HA -0.059 4.412 4.470 0.002 0.000 0.227 254 S C 2.087 176.669 174.600 -0.030 0.000 1.022 254 S CA 0.739 58.837 58.200 -0.169 0.000 0.958 254 S CB -0.000 63.153 63.200 -0.079 0.000 0.797 254 S HN 0.325 nan 8.310 nan 0.000 0.493 255 A N 1.273 124.055 122.820 -0.062 0.000 1.898 255 A HA 0.017 4.338 4.320 0.002 0.000 0.214 255 A C 2.266 179.837 177.584 -0.021 0.000 1.183 255 A CA 1.317 53.337 52.037 -0.028 0.000 0.622 255 A CB -0.903 18.079 19.000 -0.030 0.000 0.824 255 A HN 0.703 nan 8.150 nan 0.000 0.444 256 Q N -0.050 119.730 119.800 -0.035 0.000 2.291 256 Q HA -0.134 4.207 4.340 0.002 0.000 0.205 256 Q C 1.678 177.675 176.000 -0.005 0.000 0.970 256 Q CA 1.884 57.672 55.803 -0.024 0.000 0.876 256 Q CB -0.131 28.584 28.738 -0.037 0.000 0.935 256 Q HN 0.715 nan 8.270 nan 0.000 0.455 257 T N -5.241 109.329 114.554 0.026 0.000 3.001 257 T HA 0.286 4.637 4.350 0.002 0.000 0.251 257 T C 1.213 175.932 174.700 0.032 0.000 1.040 257 T CA 0.558 62.684 62.100 0.044 0.000 0.985 257 T CB 0.565 69.505 68.868 0.121 0.000 1.011 257 T HN 0.417 nan 8.240 nan 0.000 0.509 258 G N 1.851 110.671 108.800 0.033 0.000 2.187 258 G HA2 -0.223 3.738 3.960 0.002 0.000 0.261 258 G HA3 -0.223 3.738 3.960 0.002 0.000 0.261 258 G C 0.011 174.932 174.900 0.035 0.000 1.000 258 G CA 0.446 45.559 45.100 0.021 0.000 0.718 258 G HN 0.699 nan 8.290 nan 0.000 0.519 259 I N 1.266 121.891 120.570 0.091 0.000 2.312 259 I HA 0.541 4.712 4.170 0.002 0.000 0.290 259 I C 1.024 177.233 176.117 0.153 0.000 1.008 259 I CA -0.553 60.799 61.300 0.087 0.000 1.226 259 I CB 1.420 39.440 38.000 0.033 0.000 1.371 259 I HN 0.263 nan 8.210 nan 0.000 0.468 260 A N 5.714 128.580 122.820 0.077 0.000 2.531 260 A HA 0.172 4.493 4.320 0.002 0.000 0.236 260 A C 1.362 179.017 177.584 0.118 0.000 1.062 260 A CA -0.265 51.819 52.037 0.079 0.000 0.760 260 A CB 0.464 19.486 19.000 0.037 0.000 0.995 260 A HN 0.656 nan 8.150 nan 0.000 0.501 261 V N 2.576 122.567 119.914 0.128 0.000 2.252 261 V HA -0.288 3.834 4.120 0.002 0.000 0.249 261 V C 2.381 178.489 176.094 0.022 0.000 1.056 261 V CA 2.510 64.889 62.300 0.132 0.000 1.022 261 V CB -1.003 30.865 31.823 0.076 0.000 0.641 261 V HN 0.821 nan 8.190 nan 0.000 0.445 262 L N -0.087 121.138 121.223 0.003 0.000 2.191 262 L HA -0.158 4.183 4.340 0.002 0.000 0.212 262 L C 2.078 178.935 176.870 -0.021 0.000 1.103 262 L CA 1.683 56.507 54.840 -0.027 0.000 0.769 262 L CB -0.852 41.213 42.059 0.010 0.000 0.908 262 L HN 0.310 nan 8.230 nan 0.000 0.438 263 D N -1.004 119.394 120.400 -0.002 0.000 2.144 263 D HA -0.190 4.451 4.640 0.002 0.000 0.200 263 D C 2.171 178.446 176.300 -0.040 0.000 0.978 263 D CA 1.069 55.065 54.000 -0.007 0.000 0.833 263 D CB -0.044 40.750 40.800 -0.010 0.000 0.961 263 D HN 0.227 nan 8.370 nan 0.000 0.470 264 M N -0.227 119.326 119.600 -0.079 0.000 2.319 264 M HA -0.039 4.442 4.480 0.002 0.000 0.265 264 M C 1.800 178.016 176.300 -0.140 0.000 1.068 264 M CA 0.908 56.119 55.300 -0.148 0.000 1.118 264 M CB -0.101 32.320 32.600 -0.298 0.000 1.395 264 M HN -0.018 nan 8.290 nan 0.000 0.435 265 C N -0.106 119.076 119.300 -0.196 0.000 2.429 265 C HA -0.032 4.429 4.460 0.002 0.000 0.277 265 C C 2.873 177.832 174.990 -0.052 0.000 1.262 265 C CA 0.968 59.750 59.018 -0.392 0.000 1.733 265 C CB -1.593 25.727 27.740 -0.701 0.000 2.010 265 C HN 0.704 nan 8.230 nan 0.000 0.483 266 A N 0.486 123.314 122.820 0.014 0.000 1.940 266 A HA -0.043 4.278 4.320 0.002 0.000 0.219 266 A C 2.324 179.950 177.584 0.070 0.000 1.176 266 A CA 2.253 54.343 52.037 0.088 0.000 0.631 266 A CB -0.803 18.256 19.000 0.099 0.000 0.814 266 A HN 0.608 nan 8.150 nan 0.000 0.446 267 A N -0.712 122.128 122.820 0.032 0.000 1.929 267 A HA 0.057 4.378 4.320 0.002 0.000 0.216 267 A C 2.176 179.756 177.584 -0.008 0.000 1.176 267 A CA 1.277 53.330 52.037 0.026 0.000 0.628 267 A CB -0.478 18.552 19.000 0.050 0.000 0.816 267 A HN 0.512 nan 8.150 nan 0.000 0.444 268 L N -0.374 120.849 121.223 0.001 0.000 2.027 268 L HA -0.187 4.154 4.340 0.002 0.000 0.206 268 L C 2.598 179.487 176.870 0.031 0.000 1.074 268 L CA 2.220 57.071 54.840 0.018 0.000 0.745 268 L CB -0.385 41.757 42.059 0.137 0.000 0.898 268 L HN 0.539 nan 8.230 nan 0.000 0.433 269 K N 0.139 120.632 120.400 0.155 0.000 2.074 269 K HA -0.314 4.008 4.320 0.002 0.000 0.209 269 K C 1.905 178.475 176.600 -0.050 0.000 1.048 269 K CA 2.297 58.621 56.287 0.062 0.000 0.926 269 K CB -0.078 32.518 32.500 0.160 0.000 0.713 269 K HN 0.378 nan 8.250 nan 0.000 0.444 270 E N 0.258 120.447 120.200 -0.017 0.000 2.158 270 E HA -0.067 4.285 4.350 0.002 0.000 0.191 270 E C 2.042 178.614 176.600 -0.046 0.000 0.982 270 E CA 0.337 56.724 56.400 -0.022 0.000 0.823 270 E CB 0.054 29.765 29.700 0.017 0.000 0.766 270 E HN 0.320 nan 8.360 nan 0.000 0.468 271 L N 0.458 121.636 121.223 -0.076 0.000 2.083 271 L HA -0.185 4.156 4.340 0.002 0.000 0.209 271 L C 2.310 179.068 176.870 -0.187 0.000 1.083 271 L CA 0.858 55.645 54.840 -0.089 0.000 0.752 271 L CB -0.278 41.700 42.059 -0.134 0.000 0.899 271 L HN 0.276 nan 8.230 nan 0.000 0.433 272 L N -1.088 119.928 121.223 -0.346 0.000 2.023 272 L HA -0.209 4.132 4.340 0.002 0.000 0.205 272 L C 2.572 179.066 176.870 -0.626 0.000 1.073 272 L CA 1.275 55.669 54.840 -0.742 0.000 0.745 272 L CB -0.541 40.838 42.059 -1.133 0.000 0.900 272 L HN 0.268 nan 8.230 nan 0.000 0.435 273 Q N -0.048 119.571 119.800 -0.302 0.000 2.226 273 Q HA -0.128 4.213 4.340 0.002 0.000 0.204 273 Q C 0.873 176.873 176.000 -0.000 0.000 0.975 273 Q CA 1.118 56.899 55.803 -0.038 0.000 0.866 273 Q CB 0.084 28.825 28.738 0.005 0.000 0.915 273 Q HN 0.486 nan 8.270 nan 0.000 0.440 274 N N -1.190 117.493 118.700 -0.027 0.000 2.170 274 N HA 0.174 4.915 4.740 0.002 0.000 0.222 274 N C 0.139 175.668 175.510 0.033 0.000 1.218 274 N CA 0.750 53.812 53.050 0.021 0.000 0.889 274 N CB 1.366 39.878 38.487 0.042 0.000 1.083 274 N HN 0.213 nan 8.380 nan 0.000 0.520 275 G N 1.357 110.160 108.800 0.004 0.000 2.692 275 G HA2 -0.328 3.633 3.960 0.002 0.000 0.248 275 G HA3 -0.328 3.633 3.960 0.002 0.000 0.248 275 G C 0.529 175.483 174.900 0.091 0.000 1.340 275 G CA 0.284 45.402 45.100 0.029 0.000 0.896 275 G HN 0.225 nan 8.290 nan 0.000 0.570 276 M N -0.111 119.556 119.600 0.111 0.000 2.461 276 M HA 0.209 4.690 4.480 0.002 0.000 0.255 276 M C 1.111 177.471 176.300 0.100 0.000 1.137 276 M CA 0.587 56.007 55.300 0.200 0.000 1.086 276 M CB 0.042 32.757 32.600 0.192 0.000 1.356 276 M HN 0.677 nan 8.290 nan 0.000 0.487 277 N N 0.971 119.695 118.700 0.041 0.000 2.780 277 N HA -0.158 4.583 4.740 0.002 0.000 0.248 277 N C 0.632 176.104 175.510 -0.063 0.000 1.102 277 N CA 1.019 54.056 53.050 -0.021 0.000 0.697 277 N CB -1.637 36.820 38.487 -0.050 0.000 1.028 277 N HN 0.691 nan 8.380 nan 0.000 0.554 278 G N -1.129 107.653 108.800 -0.029 0.000 2.377 278 G HA2 -0.432 3.529 3.960 0.002 0.000 0.250 278 G HA3 -0.432 3.529 3.960 0.002 0.000 0.250 278 G C 0.482 175.346 174.900 -0.060 0.000 1.039 278 G CA 0.927 46.005 45.100 -0.037 0.000 0.625 278 G HN 0.642 nan 8.290 nan 0.000 0.526 279 R N 0.992 121.408 120.500 -0.140 0.000 2.944 279 R HA 0.474 4.815 4.340 0.002 0.000 0.279 279 R C 0.949 177.238 176.300 -0.018 0.000 1.048 279 R CA 0.944 56.917 56.100 -0.211 0.000 1.196 279 R CB -0.062 29.860 30.300 -0.629 0.000 1.134 279 R HN 0.535 nan 8.270 nan 0.000 0.525 280 T N -2.346 112.235 114.554 0.045 0.000 2.910 280 T HA 0.699 5.050 4.350 0.002 0.000 0.287 280 T C -0.069 174.876 174.700 0.408 0.000 1.050 280 T CA -0.914 61.309 62.100 0.206 0.000 1.011 280 T CB 1.239 70.195 68.868 0.146 0.000 1.195 280 T HN 0.387 nan 8.240 nan 0.000 0.540 281 I N 1.413 122.201 120.570 0.363 0.000 2.512 281 I HA 0.313 4.484 4.170 0.002 0.000 0.287 281 I C -0.102 176.069 176.117 0.090 0.000 1.069 281 I CA -1.033 60.414 61.300 0.247 0.000 1.056 281 I CB 1.711 39.756 38.000 0.075 0.000 1.229 281 I HN 0.750 nan 8.210 nan 0.000 0.429 282 L N 6.577 127.790 121.223 -0.018 0.000 3.737 282 L HA -0.308 4.033 4.340 0.002 0.000 0.418 282 L C 1.292 178.252 176.870 0.149 0.000 1.216 282 L CA 0.817 55.655 54.840 -0.004 0.000 0.915 282 L CB -1.714 40.258 42.059 -0.145 0.000 1.834 282 L HN 1.152 nan 8.230 nan 0.000 0.943 283 G N -1.724 107.166 108.800 0.150 0.000 2.220 283 G HA2 -0.246 3.715 3.960 0.002 0.000 0.269 283 G HA3 -0.246 3.715 3.960 0.002 0.000 0.269 283 G C 0.433 175.442 174.900 0.181 0.000 0.977 283 G CA 0.402 45.589 45.100 0.145 0.000 0.634 283 G HN 1.370 nan 8.290 nan 0.000 0.539 284 A N 0.030 123.016 122.820 0.278 0.000 2.363 284 A HA 0.840 5.162 4.320 0.002 0.000 0.270 284 A C 1.437 179.154 177.584 0.222 0.000 1.121 284 A CA 0.884 53.084 52.037 0.271 0.000 0.800 284 A CB 1.012 20.246 19.000 0.390 0.000 1.052 284 A HN 1.666 nan 8.150 nan 0.000 0.493 285 A N 1.604 124.504 122.820 0.134 0.000 2.167 285 A HA 0.499 4.820 4.320 0.002 0.000 0.214 285 A C 1.103 178.745 177.584 0.096 0.000 1.151 285 A CA 1.398 53.497 52.037 0.104 0.000 0.735 285 A CB -0.319 18.718 19.000 0.062 0.000 0.802 285 A HN 1.911 nan 8.150 nan 0.000 0.467 286 A N -1.100 121.762 122.820 0.071 0.000 2.527 286 A HA 0.666 4.987 4.320 0.002 0.000 0.293 286 A C -0.585 176.922 177.584 -0.127 0.000 1.117 286 A CA -0.697 51.343 52.037 0.005 0.000 0.723 286 A CB 0.570 19.549 19.000 -0.035 0.000 1.313 286 A HN 0.217 nan 8.150 nan 0.000 0.411 287 L N 1.293 122.419 121.223 -0.162 0.000 2.416 287 L HA 0.270 4.611 4.340 0.002 0.000 0.272 287 L C 0.305 176.741 176.870 -0.725 0.000 1.161 287 L CA -0.244 54.357 54.840 -0.398 0.000 0.845 287 L CB 0.400 42.433 42.059 -0.044 0.000 1.119 287 L HN 0.607 nan 8.230 nan 0.000 0.464 288 E N 2.581 121.903 120.200 -1.463 0.000 2.216 288 E HA 0.078 4.429 4.350 0.002 0.000 0.279 288 E C -0.244 176.062 176.600 -0.491 0.000 0.997 288 E CA -0.138 55.629 56.400 -1.055 0.000 0.817 288 E CB 1.767 30.520 29.700 -1.580 0.000 1.096 288 E HN 0.586 nan 8.360 nan 0.000 0.393 289 D N 1.753 121.969 120.400 -0.305 0.000 2.503 289 D HA -0.002 4.639 4.640 0.002 0.000 0.218 289 D C 0.057 176.264 176.300 -0.154 0.000 1.183 289 D CA 0.092 53.975 54.000 -0.195 0.000 0.827 289 D CB 0.299 40.950 40.800 -0.247 0.000 1.034 289 D HN 0.317 nan 8.370 nan 0.000 0.510 290 E N -0.019 120.065 120.200 -0.193 0.000 2.569 290 E HA 0.173 4.524 4.350 0.002 0.000 0.205 290 E C -0.710 175.673 176.600 -0.362 0.000 1.006 290 E CA -0.314 55.923 56.400 -0.273 0.000 0.985 290 E CB 0.471 29.955 29.700 -0.359 0.000 1.060 290 E HN 0.178 nan 8.360 nan 0.000 0.460 291 F N 1.462 121.420 119.950 0.013 0.000 2.444 291 F HA 0.170 4.699 4.527 0.004 0.000 0.342 291 F C 1.034 176.903 175.800 0.114 0.000 1.121 291 F CA -0.872 57.193 58.000 0.108 0.000 0.997 291 F CB 1.485 40.652 39.000 0.277 0.000 1.130 291 F HN -0.195 nan 8.300 nan 0.000 0.454 292 T N 0.592 115.313 114.554 0.278 0.000 2.874 292 T HA 0.285 4.637 4.350 0.002 0.000 0.281 292 T C -2.033 172.808 174.700 0.235 0.000 0.994 292 T CA -1.966 60.267 62.100 0.222 0.000 1.015 292 T CB 1.549 70.545 68.868 0.214 0.000 1.028 292 T HN 0.223 nan 8.240 nan 0.000 0.523 293 P HA -0.102 nan 4.420 nan 0.000 0.216 293 P C 1.171 178.572 177.300 0.168 0.000 1.154 293 P CA 0.879 64.065 63.100 0.142 0.000 0.865 293 P CB -0.131 31.638 31.700 0.116 0.000 0.789 294 F N 1.044 121.057 119.950 0.106 0.000 2.084 294 F HA -0.178 4.351 4.527 0.002 0.000 0.296 294 F C 1.688 177.572 175.800 0.139 0.000 1.111 294 F CA 1.681 59.749 58.000 0.113 0.000 1.224 294 F CB -0.880 38.195 39.000 0.126 0.000 0.991 294 F HN -0.182 nan 8.300 nan 0.000 0.471 295 D N 0.250 120.727 120.400 0.128 0.000 2.191 295 D HA -0.204 4.437 4.640 0.002 0.000 0.195 295 D C 2.501 178.812 176.300 0.018 0.000 1.003 295 D CA 1.802 55.843 54.000 0.069 0.000 0.867 295 D CB -0.742 40.228 40.800 0.284 0.000 0.926 295 D HN 0.272 nan 8.370 nan 0.000 0.450 296 V N 0.420 120.385 119.914 0.086 0.000 2.244 296 V HA -0.205 3.917 4.120 0.002 0.000 0.244 296 V C 2.707 178.789 176.094 -0.019 0.000 1.042 296 V CA 1.022 63.389 62.300 0.112 0.000 1.006 296 V CB -0.626 31.240 31.823 0.071 0.000 0.641 296 V HN 0.051 nan 8.190 nan 0.000 0.446 297 V N 0.443 120.288 119.914 -0.115 0.000 2.250 297 V HA -0.395 3.726 4.120 0.002 0.000 0.250 297 V C 2.590 178.559 176.094 -0.210 0.000 1.060 297 V CA 2.825 65.032 62.300 -0.156 0.000 1.030 297 V CB -0.860 30.855 31.823 -0.179 0.000 0.643 297 V HN 0.581 nan 8.190 nan 0.000 0.445 298 R N -0.049 120.215 120.500 -0.392 0.000 2.122 298 R HA -0.294 4.048 4.340 0.002 0.000 0.236 298 R C 2.443 178.658 176.300 -0.143 0.000 1.129 298 R CA 2.629 58.534 56.100 -0.324 0.000 0.925 298 R CB -0.488 29.571 30.300 -0.403 0.000 0.850 298 R HN 0.608 nan 8.270 nan 0.000 0.431 299 Q N -0.947 118.796 119.800 -0.096 0.000 2.297 299 Q HA -0.081 4.260 4.340 0.002 0.000 0.204 299 Q C 1.236 177.241 176.000 0.009 0.000 0.962 299 Q CA 1.284 57.043 55.803 -0.073 0.000 0.879 299 Q CB 0.202 28.830 28.738 -0.182 0.000 0.947 299 Q HN 0.515 nan 8.270 nan 0.000 0.462 300 C N -0.191 119.143 119.300 0.056 0.000 2.926 300 C HA 0.277 4.738 4.460 0.002 0.000 0.272 300 C C 0.799 175.788 174.990 -0.002 0.000 1.249 300 C CA -0.215 58.843 59.018 0.067 0.000 1.691 300 C CB 0.134 27.914 27.740 0.066 0.000 1.983 300 C HN 0.247 nan 8.230 nan 0.000 0.615 301 S N 0.322 116.000 115.700 -0.036 0.000 2.558 301 S HA 0.347 4.819 4.470 0.002 0.000 0.238 301 S C 0.919 175.479 174.600 -0.066 0.000 1.183 301 S CA 0.065 58.235 58.200 -0.051 0.000 1.185 301 S CB 0.285 63.448 63.200 -0.063 0.000 1.003 301 S HN 0.639 nan 8.310 nan 0.000 0.478 302 G N 1.801 110.569 108.800 -0.054 0.000 2.180 302 G HA2 -0.219 3.743 3.960 0.002 0.000 0.259 302 G HA3 -0.219 3.743 3.960 0.002 0.000 0.259 302 G C 0.070 174.913 174.900 -0.096 0.000 0.806 302 G CA 0.128 45.192 45.100 -0.060 0.000 1.131 302 G HN 0.521 nan 8.290 nan 0.000 0.411 303 V N 1.495 121.330 119.914 -0.132 0.000 2.461 303 V HA 0.629 4.750 4.120 0.002 0.000 0.275 303 V C 0.947 176.812 176.094 -0.382 0.000 1.047 303 V CA 0.114 62.265 62.300 -0.248 0.000 0.955 303 V CB 1.080 32.749 31.823 -0.257 0.000 0.988 303 V HN 0.786 nan 8.190 nan 0.000 0.471 304 T N 1.776 116.043 114.554 -0.478 0.000 2.938 304 T HA 0.861 5.212 4.350 0.002 0.000 0.285 304 T C -0.760 173.482 174.700 -0.764 0.000 1.028 304 T CA -0.562 61.286 62.100 -0.420 0.000 1.005 304 T CB 1.840 70.636 68.868 -0.120 0.000 1.157 304 T HN 0.235 nan 8.240 nan 0.000 0.550 305 F N 0.000 119.997 119.950 0.079 0.000 2.286 305 F HA 0.000 4.529 4.527 0.003 0.000 0.279 305 F CA 0.000 58.047 58.000 0.078 0.000 1.383 305 F CB 0.000 39.058 39.000 0.097 0.000 1.145 305 F HN 0.000 nan 8.300 nan 0.000 0.574