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 3b5h_1_B DATA FIRST_RESID 23 DATA SEQUENCE AGTVFTTVED LGSKILLTcS LNDSATEVTG HRWLKGGVVL KEDALPGQKT DATA SEQUENCE EFKVDSDDQW GEYScVFLPE PMGTANIQLH GPPRVKAVKS SEHINEGETA DATA SEQUENCE MLVcKSESVP PVTDWAWYKI TDSEDKALMN GSESRFFVSS SQGRSELHIE DATA SEQUENCE NLNMEADPGQ YRcNGTSSKG SDQAIITLRV R 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.569 177.584 -0.026 0.000 1.274 23 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 23 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 24 G N 0.242 109.022 108.800 -0.033 0.000 2.565 24 G HA2 0.469 4.432 3.960 0.006 0.000 0.229 24 G HA3 0.469 4.432 3.960 0.006 0.000 0.229 24 G C -0.121 174.749 174.900 -0.050 0.000 1.242 24 G CA 0.871 45.940 45.100 -0.052 0.000 1.055 24 G HN 1.811 nan 8.290 nan 0.000 0.604 25 T N -1.253 113.276 114.554 -0.041 0.000 2.889 25 T HA 0.704 5.057 4.350 0.006 0.000 0.291 25 T C 0.264 174.953 174.700 -0.019 0.000 0.995 25 T CA -0.009 62.083 62.100 -0.013 0.000 1.092 25 T CB 1.870 70.743 68.868 0.008 0.000 0.954 25 T HN 1.668 nan 8.240 nan 0.000 0.506 26 V N 6.163 126.094 119.914 0.029 0.000 2.487 26 V HA 0.714 4.838 4.120 0.006 0.000 0.298 26 V C -1.288 174.910 176.094 0.173 0.000 1.028 26 V CA -1.156 61.183 62.300 0.065 0.000 0.860 26 V CB 1.010 32.877 31.823 0.074 0.000 0.991 26 V HN 0.904 nan 8.190 nan 0.000 0.427 27 F N 5.191 125.163 119.950 0.037 0.000 2.408 27 F HA 0.718 5.248 4.527 0.005 0.000 0.344 27 F C 0.368 176.218 175.800 0.084 0.000 1.112 27 F CA 0.072 58.103 58.000 0.051 0.000 1.096 27 F CB 1.783 40.806 39.000 0.038 0.000 1.129 27 F HN 0.572 nan 8.300 nan 0.000 0.486 28 T N 4.144 118.287 114.554 -0.684 0.000 2.902 28 T HA 0.549 4.903 4.350 0.006 0.000 0.283 28 T C -0.834 173.409 174.700 -0.763 0.000 1.009 28 T CA -0.252 61.548 62.100 -0.500 0.000 1.051 28 T CB 1.184 69.918 68.868 -0.224 0.000 0.999 28 T HN 0.681 nan 8.240 nan 0.000 0.474 29 T N 2.268 116.618 114.554 -0.340 0.000 3.032 29 T HA 0.524 4.878 4.350 0.006 0.000 0.312 29 T C -1.286 173.364 174.700 -0.084 0.000 1.078 29 T CA -0.394 61.570 62.100 -0.227 0.000 1.028 29 T CB 1.224 70.009 68.868 -0.139 0.000 1.091 29 T HN 0.329 nan 8.240 nan 0.000 0.457 30 V N 3.662 123.540 119.914 -0.060 0.000 2.483 30 V HA 0.620 4.744 4.120 0.006 0.000 0.297 30 V C -0.291 175.789 176.094 -0.023 0.000 1.027 30 V CA -0.631 61.650 62.300 -0.031 0.000 0.855 30 V CB 1.680 33.496 31.823 -0.012 0.000 0.995 30 V HN 0.882 nan 8.190 nan 0.000 0.424 31 E N 2.891 123.075 120.200 -0.026 0.000 2.275 31 E HA 0.414 4.768 4.350 0.006 0.000 0.270 31 E C -1.572 175.011 176.600 -0.028 0.000 0.882 31 E CA -0.707 55.681 56.400 -0.020 0.000 0.758 31 E CB 2.123 31.814 29.700 -0.015 0.000 1.195 31 E HN 0.702 nan 8.360 nan 0.000 0.419 32 D N 4.004 124.393 120.400 -0.020 0.000 2.295 32 D HA 0.188 4.832 4.640 0.006 0.000 0.248 32 D C 0.562 176.848 176.300 -0.024 0.000 1.154 32 D CA 0.013 54.000 54.000 -0.021 0.000 0.857 32 D CB 1.081 41.873 40.800 -0.012 0.000 1.117 32 D HN 0.442 nan 8.370 nan 0.000 0.468 33 L N 2.471 123.674 121.223 -0.033 0.000 2.194 33 L HA 0.357 4.700 4.340 0.006 0.000 0.197 33 L C 1.475 178.328 176.870 -0.028 0.000 1.106 33 L CA 0.785 55.604 54.840 -0.034 0.000 0.785 33 L CB -0.206 41.823 42.059 -0.049 0.000 0.960 33 L HN 0.590 nan 8.230 nan 0.000 0.465 34 G N -1.785 106.997 108.800 -0.030 0.000 3.481 34 G HA2 0.017 3.981 3.960 0.006 0.000 0.180 34 G HA3 0.017 3.981 3.960 0.006 0.000 0.180 34 G C 0.880 175.767 174.900 -0.021 0.000 1.345 34 G CA 0.614 45.700 45.100 -0.023 0.000 1.104 34 G HN 0.204 nan 8.290 nan 0.000 0.749 35 S N 0.353 116.039 115.700 -0.022 0.000 2.419 35 S HA 0.037 4.511 4.470 0.006 0.000 0.233 35 S C 1.080 175.667 174.600 -0.021 0.000 1.016 35 S CA 1.593 59.783 58.200 -0.017 0.000 0.974 35 S CB -0.481 62.710 63.200 -0.016 0.000 0.786 35 S HN 0.732 nan 8.310 nan 0.000 0.492 36 K N 0.138 120.515 120.400 -0.038 0.000 2.303 36 K HA 0.711 5.034 4.320 0.006 0.000 0.233 36 K C -0.983 175.582 176.600 -0.060 0.000 1.046 36 K CA -1.068 55.187 56.287 -0.052 0.000 0.895 36 K CB 1.164 33.617 32.500 -0.078 0.000 1.220 36 K HN 0.111 nan 8.250 nan 0.000 0.470 37 I N 1.336 121.858 120.570 -0.081 0.000 2.465 37 I HA 0.206 4.380 4.170 0.006 0.000 0.291 37 I C -1.221 174.824 176.117 -0.120 0.000 1.014 37 I CA -1.303 59.947 61.300 -0.084 0.000 1.093 37 I CB 1.968 39.923 38.000 -0.076 0.000 1.267 37 I HN 0.437 nan 8.210 nan 0.000 0.431 38 L N 7.542 128.705 121.223 -0.100 0.000 2.264 38 L HA 0.409 4.753 4.340 0.006 0.000 0.287 38 L C -0.829 175.982 176.870 -0.098 0.000 1.039 38 L CA -0.329 54.443 54.840 -0.113 0.000 0.829 38 L CB 0.564 42.573 42.059 -0.083 0.000 1.211 38 L HN 0.339 nan 8.230 nan 0.000 0.427 39 L N 4.609 125.746 121.223 -0.143 0.000 2.326 39 L HA 0.597 4.941 4.340 0.006 0.000 0.278 39 L C 0.208 177.098 176.870 0.033 0.000 1.092 39 L CA 0.229 55.020 54.840 -0.082 0.000 0.810 39 L CB 1.358 43.296 42.059 -0.203 0.000 1.153 39 L HN 0.667 nan 8.230 nan 0.000 0.439 40 T N 1.047 115.687 114.554 0.143 0.000 2.952 40 T HA 0.498 4.851 4.350 0.006 0.000 0.305 40 T C -0.868 173.957 174.700 0.209 0.000 1.064 40 T CA -0.527 61.696 62.100 0.205 0.000 1.008 40 T CB 1.333 70.262 68.868 0.102 0.000 1.078 40 T HN 0.461 nan 8.240 nan 0.000 0.459 41 c N 1.871 120.636 118.600 0.275 0.000 2.417 41 c HA 0.868 5.442 4.570 0.006 0.000 0.324 41 c C 0.388 174.681 174.090 0.338 0.000 1.240 41 c CA -0.452 56.007 56.329 0.216 0.000 1.632 41 c CB 1.409 43.994 42.510 0.125 0.000 2.241 41 c HN 0.923 nan 8.230 nan 0.000 0.499 42 S N 1.765 117.650 115.700 0.308 0.000 2.557 42 S HA 0.708 5.182 4.470 0.006 0.000 0.291 42 S C -1.152 173.517 174.600 0.115 0.000 1.116 42 S CA -0.401 57.966 58.200 0.278 0.000 0.992 42 S CB 1.101 64.473 63.200 0.287 0.000 1.028 42 S HN 0.595 nan 8.310 nan 0.000 0.484 43 L N 4.509 125.674 121.223 -0.097 0.000 2.295 43 L HA 0.674 5.018 4.340 0.006 0.000 0.285 43 L C -0.369 176.414 176.870 -0.144 0.000 1.035 43 L CA -0.113 54.536 54.840 -0.319 0.000 0.806 43 L CB 1.283 42.844 42.059 -0.829 0.000 1.214 43 L HN 0.723 nan 8.230 nan 0.000 0.426 44 N N 1.867 120.501 118.700 -0.111 0.000 2.238 44 N HA 0.395 5.139 4.740 0.006 0.000 0.302 44 N C -0.725 174.742 175.510 -0.072 0.000 1.072 44 N CA -0.347 52.663 53.050 -0.067 0.000 0.792 44 N CB 1.416 39.878 38.487 -0.042 0.000 1.425 44 N HN 0.664 nan 8.380 nan 0.000 0.478 45 D N -0.402 119.964 120.400 -0.057 0.000 2.945 45 D HA -0.179 4.464 4.640 0.006 0.000 0.225 45 D C -1.212 175.056 176.300 -0.053 0.000 1.158 45 D CA 1.029 55.001 54.000 -0.047 0.000 0.805 45 D CB -0.975 39.801 40.800 -0.040 0.000 1.098 45 D HN 0.317 nan 8.370 nan 0.000 0.426 46 S N -1.091 114.568 115.700 -0.068 0.000 2.480 46 S HA 0.676 5.149 4.470 0.006 0.000 0.286 46 S C 1.005 175.576 174.600 -0.048 0.000 1.180 46 S CA 0.030 58.189 58.200 -0.068 0.000 1.075 46 S CB 1.396 64.532 63.200 -0.106 0.000 0.996 46 S HN 0.310 nan 8.310 nan 0.000 0.487 47 A N 3.567 126.365 122.820 -0.036 0.000 2.238 47 A HA 0.249 4.573 4.320 0.006 0.000 0.210 47 A C 1.193 178.764 177.584 -0.020 0.000 1.179 47 A CA 0.415 52.438 52.037 -0.024 0.000 0.827 47 A CB -0.293 18.695 19.000 -0.019 0.000 0.856 47 A HN 0.721 nan 8.150 nan 0.000 0.488 48 T N -0.402 114.137 114.554 -0.025 0.000 2.934 48 T HA 0.398 4.751 4.350 0.006 0.000 0.283 48 T C -0.440 174.252 174.700 -0.015 0.000 1.005 48 T CA -0.559 61.530 62.100 -0.018 0.000 1.041 48 T CB 0.737 69.594 68.868 -0.018 0.000 1.042 48 T HN 0.364 nan 8.240 nan 0.000 0.505 49 E N 2.013 122.209 120.200 -0.007 0.000 2.194 49 E HA 0.369 4.722 4.350 0.006 0.000 0.284 49 E C -0.532 176.067 176.600 -0.001 0.000 1.035 49 E CA -0.654 55.746 56.400 0.000 0.000 0.836 49 E CB 1.344 31.047 29.700 0.004 0.000 1.070 49 E HN 0.419 nan 8.360 nan 0.000 0.401 50 V N 3.486 123.403 119.914 0.006 0.000 2.488 50 V HA 0.005 4.128 4.120 0.006 0.000 0.277 50 V C 1.358 177.436 176.094 -0.028 0.000 1.046 50 V CA 0.237 62.532 62.300 -0.008 0.000 0.986 50 V CB 0.973 32.812 31.823 0.027 0.000 0.989 50 V HN 0.882 nan 8.190 nan 0.000 0.475 51 T N 0.607 115.129 114.554 -0.053 0.000 3.069 51 T HA 0.538 4.891 4.350 0.006 0.000 0.252 51 T C 0.616 175.278 174.700 -0.062 0.000 1.053 51 T CA 0.379 62.456 62.100 -0.039 0.000 0.964 51 T CB 0.334 69.190 68.868 -0.021 0.000 1.005 51 T HN 1.185 nan 8.240 nan 0.000 0.532 52 G N -0.162 108.530 108.800 -0.180 0.000 2.315 52 G HA2 0.458 4.422 3.960 0.006 0.000 0.294 52 G HA3 0.458 4.422 3.960 0.006 0.000 0.294 52 G C -2.138 172.464 174.900 -0.497 0.000 1.300 52 G CA -0.993 43.995 45.100 -0.187 0.000 0.843 52 G HN 0.410 nan 8.290 nan 0.000 0.527 53 H N -0.610 118.438 119.070 -0.036 0.000 3.012 53 H HA 0.721 5.280 4.556 0.006 0.000 0.367 53 H C -0.728 174.543 175.328 -0.095 0.000 1.211 53 H CA -0.691 55.266 56.048 -0.152 0.000 1.139 53 H CB 2.824 32.475 29.762 -0.185 0.000 1.838 53 H HN 0.661 nan 8.280 nan 0.000 0.550 54 R N 1.216 121.665 120.500 -0.084 0.000 2.651 54 R HA 0.308 4.652 4.340 0.006 0.000 0.278 54 R C -2.019 174.175 176.300 -0.176 0.000 1.010 54 R CA -0.669 55.410 56.100 -0.035 0.000 0.896 54 R CB 2.071 32.342 30.300 -0.049 0.000 1.211 54 R HN 0.533 nan 8.270 nan 0.000 0.456 55 W N 5.411 126.703 121.300 -0.014 0.000 2.683 55 W HA 0.499 5.163 4.660 0.006 0.000 0.329 55 W C -0.796 175.665 176.519 -0.098 0.000 1.037 55 W CA -0.514 56.782 57.345 -0.081 0.000 1.232 55 W CB 1.623 31.027 29.460 -0.093 0.000 1.390 55 W HN 0.160 nan 8.180 nan 0.000 0.465 56 L N 2.325 123.588 121.223 0.067 0.000 2.301 56 L HA 0.708 5.052 4.340 0.006 0.000 0.264 56 L C -0.586 176.193 176.870 -0.152 0.000 1.016 56 L CA -1.455 53.369 54.840 -0.027 0.000 0.821 56 L CB 2.112 44.142 42.059 -0.049 0.000 1.346 56 L HN 0.384 nan 8.230 nan 0.000 0.429 57 K N -0.064 120.212 120.400 -0.207 0.000 2.790 57 K HA 0.407 4.730 4.320 0.006 0.000 0.253 57 K C 0.504 176.991 176.600 -0.188 0.000 1.082 57 K CA 0.452 56.530 56.287 -0.348 0.000 1.067 57 K CB 0.978 33.107 32.500 -0.618 0.000 1.284 57 K HN 0.878 nan 8.250 nan 0.000 0.529 58 G N 2.338 111.064 108.800 -0.124 0.000 3.781 58 G HA2 -0.384 3.579 3.960 0.006 0.000 0.224 58 G HA3 -0.384 3.579 3.960 0.006 0.000 0.224 58 G C 0.424 175.300 174.900 -0.040 0.000 1.335 58 G CA 0.472 45.536 45.100 -0.059 0.000 1.052 58 G HN 0.801 nan 8.290 nan 0.000 0.598 59 G N -1.169 107.609 108.800 -0.037 0.000 2.735 59 G HA2 0.713 4.676 3.960 0.006 0.000 0.301 59 G HA3 0.713 4.676 3.960 0.006 0.000 0.301 59 G C -0.233 174.664 174.900 -0.006 0.000 1.279 59 G CA 0.418 45.510 45.100 -0.014 0.000 1.019 59 G HN 1.619 nan 8.290 nan 0.000 0.497 60 V N -0.499 119.427 119.914 0.020 0.000 2.509 60 V HA 0.555 4.678 4.120 0.006 0.000 0.284 60 V C 0.186 176.330 176.094 0.084 0.000 1.047 60 V CA -0.104 62.226 62.300 0.050 0.000 0.952 60 V CB 1.361 33.215 31.823 0.053 0.000 0.988 60 V HN 0.454 nan 8.190 nan 0.000 0.469 61 V N 5.117 125.117 119.914 0.143 0.000 3.455 61 V HA 0.404 4.528 4.120 0.006 0.000 0.250 61 V C 0.149 176.403 176.094 0.266 0.000 1.230 61 V CA 0.501 62.924 62.300 0.205 0.000 1.105 61 V CB 1.066 33.050 31.823 0.269 0.000 0.850 61 V HN 0.757 nan 8.190 nan 0.000 0.461 62 L N 1.134 122.550 121.223 0.321 0.000 2.470 62 L HA 0.705 5.049 4.340 0.006 0.000 0.268 62 L C -1.006 176.020 176.870 0.260 0.000 0.964 62 L CA -0.615 54.400 54.840 0.292 0.000 0.839 62 L CB 1.753 44.049 42.059 0.395 0.000 1.276 62 L HN 0.080 nan 8.230 nan 0.000 0.403 63 K N 2.677 123.180 120.400 0.171 0.000 2.422 63 K HA 0.600 4.924 4.320 0.006 0.000 0.251 63 K C -0.042 176.633 176.600 0.124 0.000 0.933 63 K CA 0.192 56.560 56.287 0.136 0.000 0.798 63 K CB 1.513 34.066 32.500 0.088 0.000 1.238 63 K HN 0.717 nan 8.250 nan 0.000 0.428 64 E N 2.391 122.671 120.200 0.134 0.000 2.633 64 E HA 0.098 4.452 4.350 0.006 0.000 0.222 64 E C -0.476 176.195 176.600 0.118 0.000 0.899 64 E CA -0.264 56.216 56.400 0.133 0.000 1.292 64 E CB 0.088 29.888 29.700 0.166 0.000 1.257 64 E HN 0.704 nan 8.360 nan 0.000 0.626 65 D N 1.253 121.704 120.400 0.086 0.000 3.452 65 D HA -0.363 4.280 4.640 0.006 0.000 0.164 65 D C 1.253 177.586 176.300 0.055 0.000 1.074 65 D CA 1.995 56.023 54.000 0.047 0.000 1.069 65 D CB -1.256 39.568 40.800 0.040 0.000 0.527 65 D HN 0.301 nan 8.370 nan 0.000 0.558 66 A N 0.662 123.510 122.820 0.046 0.000 2.148 66 A HA -0.119 4.205 4.320 0.006 0.000 0.222 66 A C 1.433 179.055 177.584 0.063 0.000 1.161 66 A CA 0.890 52.951 52.037 0.041 0.000 0.662 66 A CB -0.526 18.495 19.000 0.035 0.000 0.799 66 A HN 0.391 nan 8.150 nan 0.000 0.466 67 L N 0.485 121.767 121.223 0.098 0.000 2.706 67 L HA -0.018 4.326 4.340 0.006 0.000 0.282 67 L C -1.671 175.304 176.870 0.176 0.000 1.219 67 L CA -0.233 54.698 54.840 0.152 0.000 0.935 67 L CB 0.291 42.480 42.059 0.216 0.000 1.204 67 L HN 0.216 nan 8.230 nan 0.000 0.491 68 P HA 0.140 nan 4.420 nan 0.000 0.257 68 P C 0.486 177.925 177.300 0.232 0.000 1.737 68 P CA -0.139 63.047 63.100 0.145 0.000 1.130 68 P CB 0.543 32.296 31.700 0.088 0.000 1.572 69 G N 0.518 109.576 108.800 0.431 0.000 2.636 69 G HA2 0.021 3.984 3.960 0.006 0.000 0.246 69 G HA3 0.021 3.984 3.960 0.006 0.000 0.246 69 G C 0.433 175.607 174.900 0.456 0.000 1.216 69 G CA -0.074 45.246 45.100 0.366 0.000 0.854 69 G HN 0.141 nan 8.290 nan 0.000 0.572 70 Q N -0.788 119.197 119.800 0.308 0.000 2.378 70 Q HA 0.165 4.509 4.340 0.006 0.000 0.216 70 Q C 0.855 177.076 176.000 0.368 0.000 0.892 70 Q CA 0.439 56.416 55.803 0.290 0.000 0.931 70 Q CB 0.532 29.345 28.738 0.125 0.000 1.086 70 Q HN 0.456 nan 8.270 nan 0.000 0.528 71 K N 0.477 121.056 120.400 0.298 0.000 2.259 71 K HA 0.424 4.747 4.320 0.006 0.000 0.249 71 K C -1.199 175.469 176.600 0.114 0.000 0.942 71 K CA -0.354 56.090 56.287 0.262 0.000 0.816 71 K CB 1.725 34.322 32.500 0.163 0.000 1.155 71 K HN -0.106 nan 8.250 nan 0.000 0.428 72 T N 0.880 115.507 114.554 0.122 0.000 2.893 72 T HA 0.434 4.787 4.350 0.006 0.000 0.291 72 T C -0.843 174.042 174.700 0.307 0.000 1.028 72 T CA -1.059 61.083 62.100 0.070 0.000 0.995 72 T CB 1.773 70.650 68.868 0.016 0.000 1.051 72 T HN 0.495 nan 8.240 nan 0.000 0.470 73 E N 0.518 120.838 120.200 0.201 0.000 2.339 73 E HA 0.783 5.136 4.350 0.006 0.000 0.262 73 E C -1.633 174.794 176.600 -0.289 0.000 0.934 73 E CA -0.999 55.419 56.400 0.030 0.000 0.802 73 E CB 2.474 32.142 29.700 -0.054 0.000 1.275 73 E HN 0.564 nan 8.360 nan 0.000 0.427 74 F N 0.457 119.995 119.950 -0.686 0.000 2.652 74 F HA 0.298 4.829 4.527 0.006 0.000 0.320 74 F C -1.614 173.812 175.800 -0.623 0.000 1.115 74 F CA -0.627 56.813 58.000 -0.933 0.000 1.053 74 F CB 1.249 39.126 39.000 -1.872 0.000 1.297 74 F HN 0.186 nan 8.300 nan 0.000 0.471 75 K N 4.663 124.633 120.400 -0.717 0.000 2.156 75 K HA 0.820 5.144 4.320 0.006 0.000 0.254 75 K C -1.551 174.829 176.600 -0.368 0.000 0.950 75 K CA -1.128 54.908 56.287 -0.420 0.000 0.849 75 K CB 2.646 34.933 32.500 -0.354 0.000 1.100 75 K HN 0.345 nan 8.250 nan 0.000 0.434 76 V N 2.143 121.936 119.914 -0.201 0.000 2.483 76 V HA 0.064 4.188 4.120 0.006 0.000 0.297 76 V C -0.561 175.487 176.094 -0.077 0.000 1.027 76 V CA -0.927 61.304 62.300 -0.115 0.000 0.855 76 V CB 1.654 33.375 31.823 -0.170 0.000 0.995 76 V HN 0.789 nan 8.190 nan 0.000 0.424 77 D N 3.209 123.583 120.400 -0.044 0.000 2.423 77 D HA 0.061 4.704 4.640 0.006 0.000 0.238 77 D C 1.519 177.828 176.300 0.015 0.000 1.142 77 D CA 0.797 54.785 54.000 -0.019 0.000 0.884 77 D CB 1.447 42.244 40.800 -0.005 0.000 1.199 77 D HN 0.599 nan 8.370 nan 0.000 0.438 78 S N 2.071 117.783 115.700 0.020 0.000 2.400 78 S HA -0.269 4.205 4.470 0.006 0.000 0.234 78 S C 1.215 175.869 174.600 0.091 0.000 1.049 78 S CA 1.342 59.569 58.200 0.044 0.000 1.039 78 S CB -0.245 62.975 63.200 0.033 0.000 0.856 78 S HN 0.603 nan 8.310 nan 0.000 0.465 79 D N 1.522 121.981 120.400 0.098 0.000 2.363 79 D HA 0.045 4.689 4.640 0.006 0.000 0.220 79 D C 0.553 177.012 176.300 0.265 0.000 0.994 79 D CA 0.653 54.746 54.000 0.156 0.000 0.890 79 D CB -0.160 40.713 40.800 0.121 0.000 0.906 79 D HN 0.494 nan 8.370 nan 0.000 0.530 80 D N -0.136 120.370 120.400 0.176 0.000 2.469 80 D HA 0.005 4.648 4.640 0.006 0.000 0.215 80 D C 0.220 176.451 176.300 -0.116 0.000 1.154 80 D CA -0.042 53.980 54.000 0.037 0.000 0.832 80 D CB 0.216 41.013 40.800 -0.006 0.000 1.008 80 D HN 0.157 nan 8.370 nan 0.000 0.506 81 Q N 1.647 121.526 119.800 0.133 0.000 3.004 81 Q HA 0.123 4.466 4.340 0.006 0.000 0.256 81 Q C -0.625 175.544 176.000 0.282 0.000 1.387 81 Q CA -0.001 55.881 55.803 0.131 0.000 0.962 81 Q CB 0.015 28.820 28.738 0.112 0.000 1.676 81 Q HN 0.269 nan 8.270 nan 0.000 0.568 82 W N -0.385 121.003 121.300 0.147 0.000 3.464 82 W HA 0.569 5.233 4.660 0.005 0.000 0.292 82 W C -0.259 176.311 176.519 0.084 0.000 1.262 82 W CA -0.545 56.856 57.345 0.093 0.000 1.202 82 W CB -0.115 29.376 29.460 0.050 0.000 1.334 82 W HN 0.517 nan 8.180 nan 0.000 0.561 83 G N 1.255 110.249 108.800 0.322 0.000 2.660 83 G HA2 -0.174 3.790 3.960 0.006 0.000 0.247 83 G HA3 -0.174 3.790 3.960 0.006 0.000 0.247 83 G C -1.361 173.545 174.900 0.011 0.000 1.328 83 G CA -0.273 44.923 45.100 0.160 0.000 0.884 83 G HN 0.927 nan 8.290 nan 0.000 0.531 84 E N -0.129 120.027 120.200 -0.074 0.000 2.115 84 E HA 0.547 4.901 4.350 0.006 0.000 0.282 84 E C -0.655 175.836 176.600 -0.182 0.000 0.987 84 E CA -0.541 55.826 56.400 -0.056 0.000 0.797 84 E CB 0.453 30.131 29.700 -0.038 0.000 1.086 84 E HN 0.400 nan 8.360 nan 0.000 0.397 85 Y N 1.500 121.755 120.300 -0.075 0.000 2.307 85 Y HA 0.232 4.785 4.550 0.005 0.000 0.324 85 Y C 0.538 176.417 175.900 -0.036 0.000 1.238 85 Y CA -0.114 57.942 58.100 -0.073 0.000 1.280 85 Y CB 1.634 40.055 38.460 -0.065 0.000 1.248 85 Y HN 0.417 nan 8.280 nan 0.000 0.508 86 S N 0.265 116.003 115.700 0.064 0.000 2.541 86 S HA 0.528 5.001 4.470 0.006 0.000 0.280 86 S C -1.261 173.141 174.600 -0.330 0.000 1.112 86 S CA -0.997 57.152 58.200 -0.084 0.000 0.925 86 S CB 0.777 63.922 63.200 -0.091 0.000 1.067 86 S HN 0.636 nan 8.310 nan 0.000 0.479 87 c N 2.707 120.980 118.600 -0.545 0.000 2.527 87 c HA 0.717 5.291 4.570 0.006 0.000 0.396 87 c C -0.002 173.812 174.090 -0.461 0.000 1.289 87 c CA -0.155 55.670 56.329 -0.839 0.000 2.047 87 c CB -0.108 42.029 42.510 -0.623 0.000 2.568 87 c HN 0.725 nan 8.230 nan 0.000 0.573 88 V N 4.557 124.167 119.914 -0.507 0.000 2.525 88 V HA 0.369 4.493 4.120 0.006 0.000 0.299 88 V C -0.627 175.282 176.094 -0.308 0.000 1.034 88 V CA -0.395 61.752 62.300 -0.256 0.000 0.863 88 V CB 1.141 32.870 31.823 -0.157 0.000 0.999 88 V HN 0.671 nan 8.190 nan 0.000 0.423 89 F N 4.824 124.705 119.950 -0.115 0.000 2.420 89 F HA 0.558 5.089 4.527 0.006 0.000 0.352 89 F C 0.007 175.729 175.800 -0.129 0.000 1.108 89 F CA -0.367 57.565 58.000 -0.114 0.000 1.162 89 F CB 1.215 40.172 39.000 -0.072 0.000 1.118 89 F HN 0.215 nan 8.300 nan 0.000 0.510 90 L N 6.423 127.619 121.223 -0.044 0.000 2.322 90 L HA 0.536 4.879 4.340 0.006 0.000 0.279 90 L C -2.183 174.665 176.870 -0.036 0.000 1.036 90 L CA -2.698 52.113 54.840 -0.049 0.000 0.807 90 L CB 1.056 43.066 42.059 -0.082 0.000 1.226 90 L HN 0.313 nan 8.230 nan 0.000 0.433 91 P HA 0.203 nan 4.420 nan 0.000 0.281 91 P C -0.743 176.558 177.300 0.000 0.000 1.249 91 P CA -0.656 62.438 63.100 -0.011 0.000 0.810 91 P CB 0.912 32.606 31.700 -0.009 0.000 1.008 92 E N 2.131 122.331 120.200 -0.001 0.000 2.390 92 E HA 0.129 4.483 4.350 0.006 0.000 0.261 92 E C -1.407 175.193 176.600 -0.000 0.000 1.076 92 E CA -1.181 55.220 56.400 0.002 0.000 0.905 92 E CB 0.120 29.818 29.700 -0.003 0.000 0.984 92 E HN 0.412 nan 8.360 nan 0.000 0.427 93 P HA 0.120 nan 4.420 nan 0.000 0.241 93 P C 0.609 177.913 177.300 0.006 0.000 1.783 93 P CA 0.010 63.112 63.100 0.003 0.000 1.052 93 P CB 0.099 31.798 31.700 -0.001 0.000 1.594 94 M N 0.495 120.102 119.600 0.010 0.000 2.226 94 M HA -0.104 4.380 4.480 0.006 0.000 0.257 94 M C 0.560 176.855 176.300 -0.007 0.000 1.070 94 M CA 2.450 57.751 55.300 0.002 0.000 1.087 94 M CB -0.394 32.216 32.600 0.016 0.000 1.278 94 M HN 0.194 nan 8.290 nan 0.000 0.426 95 G N -1.542 107.287 108.800 0.049 0.000 2.732 95 G HA2 0.485 4.449 3.960 0.006 0.000 0.296 95 G HA3 0.485 4.449 3.960 0.006 0.000 0.296 95 G C -1.708 173.291 174.900 0.166 0.000 1.448 95 G CA -0.123 45.011 45.100 0.057 0.000 0.911 95 G HN 0.241 nan 8.290 nan 0.000 0.528 96 T N -1.121 113.494 114.554 0.101 0.000 3.097 96 T HA 0.803 5.157 4.350 0.006 0.000 0.332 96 T C -0.812 173.902 174.700 0.024 0.000 1.269 96 T CA 0.573 62.704 62.100 0.051 0.000 1.076 96 T CB 1.228 70.098 68.868 0.003 0.000 1.209 96 T HN 1.999 nan 8.240 nan 0.000 0.474 97 A N 3.848 126.658 122.820 -0.016 0.000 2.527 97 A HA 0.912 5.236 4.320 0.006 0.000 0.293 97 A C -1.080 176.478 177.584 -0.042 0.000 1.117 97 A CA -0.894 51.135 52.037 -0.014 0.000 0.723 97 A CB 1.577 20.583 19.000 0.010 0.000 1.313 97 A HN 0.738 nan 8.150 nan 0.000 0.411 98 N N 0.090 118.784 118.700 -0.010 0.000 2.370 98 N HA 0.647 5.390 4.740 0.006 0.000 0.303 98 N C -1.386 174.145 175.510 0.036 0.000 1.103 98 N CA -0.176 52.876 53.050 0.005 0.000 0.848 98 N CB 1.760 40.251 38.487 0.005 0.000 1.235 98 N HN 0.546 nan 8.380 nan 0.000 0.496 99 I N 1.598 122.215 120.570 0.079 0.000 2.439 99 I HA 0.176 4.350 4.170 0.006 0.000 0.285 99 I C -0.442 175.746 176.117 0.119 0.000 1.021 99 I CA -0.608 60.754 61.300 0.103 0.000 1.091 99 I CB 2.008 40.092 38.000 0.140 0.000 1.242 99 I HN 0.184 nan 8.210 nan 0.000 0.439 100 Q N 6.156 126.011 119.800 0.091 0.000 2.368 100 Q HA 0.498 4.841 4.340 0.006 0.000 0.256 100 Q C -1.171 174.882 176.000 0.089 0.000 0.980 100 Q CA -0.234 55.597 55.803 0.046 0.000 0.887 100 Q CB 1.280 29.999 28.738 -0.032 0.000 1.221 100 Q HN 0.556 nan 8.270 nan 0.000 0.458 101 L N 4.655 125.944 121.223 0.110 0.000 2.278 101 L HA 0.321 4.664 4.340 0.006 0.000 0.287 101 L C 0.275 177.225 176.870 0.134 0.000 1.072 101 L CA -0.531 54.407 54.840 0.164 0.000 0.819 101 L CB 0.396 42.556 42.059 0.168 0.000 1.176 101 L HN 0.577 nan 8.230 nan 0.000 0.435 102 H N 2.298 121.421 119.070 0.088 0.000 2.690 102 H HA 0.534 5.094 4.556 0.005 0.000 0.365 102 H C 0.364 175.744 175.328 0.086 0.000 1.142 102 H CA 0.199 56.293 56.048 0.077 0.000 1.417 102 H CB 1.708 31.500 29.762 0.050 0.000 1.446 102 H HN 0.788 nan 8.280 nan 0.000 0.599 103 G N 1.880 110.776 108.800 0.160 0.000 2.349 103 G HA2 0.177 4.141 3.960 0.006 0.000 0.294 103 G HA3 0.177 4.141 3.960 0.006 0.000 0.294 103 G C -3.153 171.779 174.900 0.053 0.000 1.380 103 G CA -1.083 44.084 45.100 0.111 0.000 0.811 103 G HN 0.266 nan 8.290 nan 0.000 0.519 104 P HA 0.296 nan 4.420 nan 0.000 0.270 104 P C -2.366 174.902 177.300 -0.052 0.000 1.227 104 P CA -0.725 62.360 63.100 -0.025 0.000 0.788 104 P CB -0.244 31.431 31.700 -0.041 0.000 0.926 105 P HA 0.028 nan 4.420 nan 0.000 0.267 105 P C -0.346 176.885 177.300 -0.115 0.000 1.195 105 P CA 0.772 63.806 63.100 -0.110 0.000 0.773 105 P CB 0.379 31.986 31.700 -0.156 0.000 0.837 106 R N 1.216 121.654 120.500 -0.104 0.000 2.507 106 R HA 0.464 4.808 4.340 0.006 0.000 0.298 106 R C -1.292 174.975 176.300 -0.055 0.000 1.087 106 R CA -0.783 55.242 56.100 -0.125 0.000 0.917 106 R CB 1.820 32.006 30.300 -0.190 0.000 1.173 106 R HN 0.327 nan 8.270 nan 0.000 0.472 107 V N 2.070 121.962 119.914 -0.037 0.000 2.604 107 V HA 0.617 4.741 4.120 0.006 0.000 0.305 107 V C -0.995 175.121 176.094 0.037 0.000 1.043 107 V CA -0.574 61.760 62.300 0.057 0.000 0.888 107 V CB 1.840 33.737 31.823 0.123 0.000 0.995 107 V HN 0.608 nan 8.190 nan 0.000 0.429 108 K N 4.727 125.164 120.400 0.063 0.000 2.328 108 K HA 0.854 5.178 4.320 0.006 0.000 0.246 108 K C -0.452 176.182 176.600 0.055 0.000 0.955 108 K CA -0.513 55.798 56.287 0.040 0.000 0.817 108 K CB 2.366 34.884 32.500 0.029 0.000 1.208 108 K HN 0.968 nan 8.250 nan 0.000 0.432 109 A N 1.285 124.136 122.820 0.052 0.000 2.340 109 A HA 0.243 4.567 4.320 0.006 0.000 0.268 109 A C 1.076 178.690 177.584 0.050 0.000 1.100 109 A CA -0.546 51.532 52.037 0.067 0.000 0.803 109 A CB 0.532 19.581 19.000 0.081 0.000 1.043 109 A HN 0.523 nan 8.150 nan 0.000 0.488 110 V N 1.290 121.232 119.914 0.046 0.000 2.379 110 V HA -0.019 4.104 4.120 0.006 0.000 0.245 110 V C 0.910 177.020 176.094 0.026 0.000 1.044 110 V CA 1.646 63.962 62.300 0.027 0.000 1.036 110 V CB -0.530 31.300 31.823 0.012 0.000 0.664 110 V HN 0.722 nan 8.190 nan 0.000 0.453 111 K N -0.747 119.673 120.400 0.032 0.000 2.541 111 K HA 0.378 4.701 4.320 0.006 0.000 0.250 111 K C 0.326 176.954 176.600 0.047 0.000 0.950 111 K CA -0.143 56.163 56.287 0.031 0.000 0.805 111 K CB 1.980 34.491 32.500 0.019 0.000 1.166 111 K HN -0.059 nan 8.250 nan 0.000 0.430 112 S N 0.699 116.427 115.700 0.047 0.000 2.515 112 S HA -0.035 4.439 4.470 0.006 0.000 0.231 112 S C 0.313 174.949 174.600 0.060 0.000 0.987 112 S CA 0.411 58.645 58.200 0.058 0.000 0.936 112 S CB 0.054 63.282 63.200 0.046 0.000 0.766 112 S HN 0.700 nan 8.310 nan 0.000 0.528 113 S N 1.089 116.818 115.700 0.048 0.000 2.626 113 S HA 0.429 4.903 4.470 0.006 0.000 0.275 113 S C -1.511 173.113 174.600 0.040 0.000 1.175 113 S CA -1.077 57.150 58.200 0.044 0.000 0.982 113 S CB 1.497 64.716 63.200 0.032 0.000 1.093 113 S HN 0.101 nan 8.310 nan 0.000 0.472 114 E N 2.047 122.270 120.200 0.039 0.000 2.221 114 E HA 0.367 4.720 4.350 0.006 0.000 0.268 114 E C -1.176 175.477 176.600 0.088 0.000 0.933 114 E CA -0.766 55.662 56.400 0.047 0.000 0.809 114 E CB 1.433 31.139 29.700 0.010 0.000 1.190 114 E HN 0.722 nan 8.360 nan 0.000 0.406 115 H N 2.142 121.211 119.070 -0.001 0.000 2.675 115 H HA 0.425 4.985 4.556 0.006 0.000 0.258 115 H C -1.192 174.132 175.328 -0.007 0.000 1.271 115 H CA -0.582 55.468 56.048 0.003 0.000 1.462 115 H CB -0.467 29.298 29.762 0.005 0.000 1.467 115 H HN 0.420 nan 8.280 nan 0.000 0.501 116 I N 4.211 124.888 120.570 0.179 0.000 2.433 116 I HA 0.218 4.391 4.170 0.006 0.000 0.292 116 I C 0.411 176.561 176.117 0.056 0.000 1.001 116 I CA -0.855 60.481 61.300 0.060 0.000 1.119 116 I CB 1.616 39.624 38.000 0.013 0.000 1.289 116 I HN 0.543 nan 8.210 nan 0.000 0.438 117 N N 5.114 123.818 118.700 0.006 0.000 2.424 117 N HA 0.194 4.938 4.740 0.006 0.000 0.257 117 N C -0.393 175.118 175.510 0.003 0.000 1.250 117 N CA -0.886 52.166 53.050 0.003 0.000 0.946 117 N CB 0.903 39.374 38.487 -0.027 0.000 1.175 117 N HN 0.559 nan 8.380 nan 0.000 0.477 118 E N -0.832 119.372 120.200 0.006 0.000 2.481 118 E HA -0.072 4.282 4.350 0.006 0.000 0.263 118 E C 1.039 177.633 176.600 -0.010 0.000 0.992 118 E CA 1.110 57.511 56.400 0.002 0.000 0.938 118 E CB 0.226 29.929 29.700 0.005 0.000 0.933 118 E HN 0.885 nan 8.360 nan 0.000 0.453 119 G N 3.125 111.916 108.800 -0.015 0.000 2.328 119 G HA2 -0.373 3.591 3.960 0.006 0.000 0.256 119 G HA3 -0.373 3.591 3.960 0.006 0.000 0.256 119 G C 0.508 175.391 174.900 -0.028 0.000 1.014 119 G CA 0.745 45.832 45.100 -0.021 0.000 0.620 119 G HN 0.602 nan 8.290 nan 0.000 0.530 120 E N 0.306 120.490 120.200 -0.027 0.000 2.605 120 E HA 0.539 4.893 4.350 0.006 0.000 0.255 120 E C -0.009 176.565 176.600 -0.043 0.000 1.369 120 E CA 0.433 56.814 56.400 -0.032 0.000 1.017 120 E CB 0.391 30.073 29.700 -0.030 0.000 1.086 120 E HN 0.190 nan 8.360 nan 0.000 0.605 121 T N 0.588 115.114 114.554 -0.047 0.000 2.807 121 T HA 0.544 4.897 4.350 0.006 0.000 0.279 121 T C -0.903 173.744 174.700 -0.088 0.000 0.993 121 T CA -0.663 61.401 62.100 -0.060 0.000 0.970 121 T CB 1.541 70.390 68.868 -0.032 0.000 0.950 121 T HN 0.502 nan 8.240 nan 0.000 0.441 122 A N 3.854 126.598 122.820 -0.125 0.000 2.328 122 A HA 0.729 5.053 4.320 0.006 0.000 0.284 122 A C -0.137 177.293 177.584 -0.258 0.000 1.160 122 A CA -0.581 51.353 52.037 -0.173 0.000 0.818 122 A CB 0.311 19.191 19.000 -0.200 0.000 1.087 122 A HN 0.877 nan 8.150 nan 0.000 0.504 123 M N 4.205 123.637 119.600 -0.280 0.000 2.043 123 M HA 0.433 4.917 4.480 0.006 0.000 0.322 123 M C -1.768 174.340 176.300 -0.321 0.000 0.962 123 M CA -0.369 54.676 55.300 -0.425 0.000 0.927 123 M CB 0.430 32.768 32.600 -0.437 0.000 1.466 123 M HN 0.622 nan 8.290 nan 0.000 0.412 124 L N 5.690 126.684 121.223 -0.382 0.000 2.282 124 L HA 0.671 5.015 4.340 0.006 0.000 0.288 124 L C -0.731 176.054 176.870 -0.141 0.000 1.033 124 L CA -1.001 53.695 54.840 -0.239 0.000 0.807 124 L CB 1.422 43.311 42.059 -0.283 0.000 1.209 124 L HN 0.349 nan 8.230 nan 0.000 0.423 125 V N 1.345 121.272 119.914 0.021 0.000 2.581 125 V HA 0.506 4.629 4.120 0.006 0.000 0.303 125 V C -0.172 176.014 176.094 0.153 0.000 1.041 125 V CA -0.523 61.819 62.300 0.071 0.000 0.907 125 V CB 2.043 33.855 31.823 -0.019 0.000 0.994 125 V HN 0.863 nan 8.190 nan 0.000 0.442 126 c N 3.386 122.033 118.600 0.078 0.000 2.634 126 c HA 0.737 5.310 4.570 0.006 0.000 0.313 126 c C -0.049 173.940 174.090 -0.168 0.000 1.198 126 c CA -0.912 55.395 56.329 -0.036 0.000 1.605 126 c CB 1.788 44.252 42.510 -0.076 0.000 2.196 126 c HN 0.993 nan 8.230 nan 0.000 0.486 127 K N 0.814 121.218 120.400 0.007 0.000 2.443 127 K HA 0.770 5.093 4.320 0.006 0.000 0.251 127 K C -1.122 175.621 176.600 0.237 0.000 0.972 127 K CA -0.103 56.224 56.287 0.065 0.000 0.833 127 K CB 1.972 34.500 32.500 0.048 0.000 1.317 127 K HN 0.723 nan 8.250 nan 0.000 0.441 128 S N 0.883 116.743 115.700 0.266 0.000 2.537 128 S HA 0.277 4.750 4.470 0.006 0.000 0.270 128 S C -0.928 173.759 174.600 0.145 0.000 1.142 128 S CA -0.506 57.823 58.200 0.215 0.000 0.870 128 S CB 1.620 64.969 63.200 0.249 0.000 1.112 128 S HN 0.750 nan 8.310 nan 0.000 0.466 129 E N 0.948 121.204 120.200 0.095 0.000 2.562 129 E HA 0.276 4.629 4.350 0.006 0.000 0.214 129 E C -0.238 176.396 176.600 0.056 0.000 0.979 129 E CA -0.090 56.356 56.400 0.077 0.000 1.002 129 E CB 0.972 30.719 29.700 0.078 0.000 1.048 129 E HN 0.494 nan 8.360 nan 0.000 0.488 130 S N 1.044 116.770 115.700 0.042 0.000 2.563 130 S HA 0.122 4.595 4.470 0.006 0.000 0.284 130 S C -0.003 174.588 174.600 -0.015 0.000 1.331 130 S CA -0.365 57.844 58.200 0.015 0.000 1.047 130 S CB 0.891 64.084 63.200 -0.012 0.000 0.859 130 S HN 0.178 nan 8.310 nan 0.000 0.514 131 V N 1.322 121.201 119.914 -0.058 0.000 2.555 131 V HA 0.656 4.780 4.120 0.006 0.000 0.302 131 V C -2.641 173.407 176.094 -0.077 0.000 1.038 131 V CA -2.900 59.330 62.300 -0.116 0.000 0.887 131 V CB 1.302 32.958 31.823 -0.279 0.000 0.991 131 V HN 0.610 nan 8.190 nan 0.000 0.434 132 P HA 0.207 nan 4.420 nan 0.000 0.266 132 P C -2.606 174.692 177.300 -0.004 0.000 1.195 132 P CA -0.704 62.419 63.100 0.038 0.000 0.768 132 P CB -0.219 31.522 31.700 0.067 0.000 0.838 133 P HA -0.014 nan 4.420 nan 0.000 0.271 133 P C -0.263 177.022 177.300 -0.026 0.000 1.218 133 P CA 0.032 63.134 63.100 0.004 0.000 0.780 133 P CB 0.296 32.015 31.700 0.031 0.000 0.901 134 V N 2.009 121.891 119.914 -0.053 0.000 2.540 134 V HA 0.051 4.174 4.120 0.006 0.000 0.297 134 V C 1.790 177.801 176.094 -0.138 0.000 1.024 134 V CA 0.859 63.040 62.300 -0.199 0.000 1.105 134 V CB -0.478 31.088 31.823 -0.429 0.000 0.938 134 V HN 0.790 nan 8.190 nan 0.000 0.482 135 T N -1.239 113.212 114.554 -0.172 0.000 2.985 135 T HA 0.153 4.507 4.350 0.006 0.000 0.254 135 T C 0.294 174.943 174.700 -0.084 0.000 1.021 135 T CA 0.218 62.275 62.100 -0.072 0.000 0.957 135 T CB 0.286 69.130 68.868 -0.040 0.000 1.047 135 T HN 0.726 nan 8.240 nan 0.000 0.511 136 D N -0.172 120.083 120.400 -0.242 0.000 2.602 136 D HA 0.247 4.891 4.640 0.006 0.000 0.245 136 D C -1.868 174.255 176.300 -0.295 0.000 1.325 136 D CA -0.401 53.502 54.000 -0.161 0.000 0.952 136 D CB 1.355 42.095 40.800 -0.100 0.000 1.317 136 D HN 0.276 nan 8.370 nan 0.000 0.577 137 W N 2.809 124.113 121.300 0.007 0.000 2.475 137 W HA 0.668 5.332 4.660 0.005 0.000 0.317 137 W C -0.008 176.496 176.519 -0.024 0.000 1.046 137 W CA -0.719 56.608 57.345 -0.031 0.000 1.215 137 W CB 2.058 31.526 29.460 0.014 0.000 1.335 137 W HN 0.401 nan 8.180 nan 0.000 0.471 138 A N 3.071 125.968 122.820 0.128 0.000 2.386 138 A HA 0.840 5.164 4.320 0.006 0.000 0.311 138 A C -1.993 175.524 177.584 -0.112 0.000 1.068 138 A CA -0.677 51.378 52.037 0.030 0.000 0.743 138 A CB 0.830 19.848 19.000 0.030 0.000 1.258 138 A HN 0.694 nan 8.150 nan 0.000 0.429 139 W N 0.143 121.331 121.300 -0.185 0.000 2.627 139 W HA 0.703 5.366 4.660 0.006 0.000 0.339 139 W C -1.160 175.119 176.519 -0.400 0.000 1.058 139 W CA 0.184 57.470 57.345 -0.098 0.000 1.223 139 W CB 1.715 31.167 29.460 -0.014 0.000 1.389 139 W HN 0.608 nan 8.180 nan 0.000 0.541 140 Y N 1.338 121.829 120.300 0.319 0.000 2.504 140 Y HA 0.313 4.866 4.550 0.006 0.000 0.344 140 Y C -0.296 175.685 175.900 0.135 0.000 1.023 140 Y CA -1.544 56.645 58.100 0.149 0.000 1.020 140 Y CB 2.007 40.502 38.460 0.057 0.000 1.282 140 Y HN 0.149 nan 8.280 nan 0.000 0.454 141 K N 3.051 123.525 120.400 0.122 0.000 2.227 141 K HA 0.549 4.873 4.320 0.006 0.000 0.280 141 K C -1.277 175.266 176.600 -0.096 0.000 1.041 141 K CA -0.020 56.177 56.287 -0.149 0.000 0.905 141 K CB 0.390 32.763 32.500 -0.213 0.000 1.068 141 K HN 0.673 nan 8.250 nan 0.000 0.470 142 I N 4.363 124.841 120.570 -0.154 0.000 2.371 142 I HA 0.187 4.360 4.170 0.006 0.000 0.290 142 I C -0.072 175.990 176.117 -0.091 0.000 1.028 142 I CA -0.037 61.212 61.300 -0.084 0.000 1.345 142 I CB 1.467 39.428 38.000 -0.064 0.000 1.407 142 I HN 0.688 nan 8.210 nan 0.000 0.501 143 T N 3.192 117.711 114.554 -0.057 0.000 2.907 143 T HA 0.180 4.534 4.350 0.006 0.000 0.290 143 T C 0.442 175.121 174.700 -0.035 0.000 1.066 143 T CA -0.557 61.516 62.100 -0.046 0.000 1.012 143 T CB 1.673 70.520 68.868 -0.035 0.000 1.184 143 T HN 0.476 nan 8.240 nan 0.000 0.522 144 D N 1.041 121.424 120.400 -0.027 0.000 2.149 144 D HA -0.160 4.484 4.640 0.006 0.000 0.194 144 D C 2.042 178.328 176.300 -0.022 0.000 1.001 144 D CA 2.187 56.174 54.000 -0.022 0.000 0.849 144 D CB -0.016 40.775 40.800 -0.016 0.000 0.939 144 D HN 0.474 nan 8.370 nan 0.000 0.449 145 S N -1.062 114.626 115.700 -0.021 0.000 2.661 145 S HA 0.119 4.593 4.470 0.006 0.000 0.162 145 S C 0.894 175.479 174.600 -0.025 0.000 0.788 145 S CA -0.497 57.690 58.200 -0.021 0.000 1.003 145 S CB 0.149 63.340 63.200 -0.015 0.000 0.713 145 S HN 0.076 nan 8.310 nan 0.000 0.519 146 E N 1.126 121.313 120.200 -0.021 0.000 2.302 146 E HA 0.376 4.730 4.350 0.006 0.000 0.255 146 E C -1.535 175.055 176.600 -0.017 0.000 1.099 146 E CA -0.594 55.792 56.400 -0.023 0.000 0.929 146 E CB 0.850 30.542 29.700 -0.013 0.000 1.203 146 E HN 0.460 nan 8.360 nan 0.000 0.459 147 D N 1.179 121.574 120.400 -0.009 0.000 2.303 147 D HA 0.165 4.809 4.640 0.006 0.000 0.236 147 D C -0.863 175.511 176.300 0.123 0.000 1.068 147 D CA -0.407 53.614 54.000 0.034 0.000 0.830 147 D CB 1.216 42.008 40.800 -0.014 0.000 1.109 147 D HN 0.073 nan 8.370 nan 0.000 0.496 148 K N 1.819 122.268 120.400 0.081 0.000 2.378 148 K HA 0.413 4.736 4.320 0.006 0.000 0.288 148 K C -0.349 176.289 176.600 0.064 0.000 1.057 148 K CA -0.526 55.787 56.287 0.043 0.000 0.971 148 K CB 0.414 32.893 32.500 -0.035 0.000 0.975 148 K HN 0.537 nan 8.250 nan 0.000 0.475 149 A N 5.220 128.060 122.820 0.033 0.000 2.488 149 A HA 0.213 4.536 4.320 0.006 0.000 0.249 149 A C -0.310 177.127 177.584 -0.244 0.000 1.083 149 A CA -0.203 51.716 52.037 -0.198 0.000 0.768 149 A CB 0.013 18.923 19.000 -0.150 0.000 1.017 149 A HN 0.811 nan 8.150 nan 0.000 0.496 150 L N 4.391 125.435 121.223 -0.298 0.000 2.335 150 L HA 0.256 4.599 4.340 0.006 0.000 0.268 150 L C -0.206 176.550 176.870 -0.190 0.000 1.037 150 L CA -0.422 54.219 54.840 -0.332 0.000 0.895 150 L CB 0.546 42.400 42.059 -0.343 0.000 1.266 150 L HN 0.655 nan 8.230 nan 0.000 0.439 151 M N 1.184 120.685 119.600 -0.165 0.000 2.283 151 M HA 0.107 4.591 4.480 0.006 0.000 0.314 151 M C 1.547 177.803 176.300 -0.074 0.000 1.153 151 M CA 0.079 55.329 55.300 -0.083 0.000 1.084 151 M CB 0.640 33.200 32.600 -0.066 0.000 1.468 151 M HN 0.470 nan 8.290 nan 0.000 0.474 152 N N 0.864 119.545 118.700 -0.032 0.000 2.192 152 N HA -0.136 4.607 4.740 0.006 0.000 0.188 152 N C 1.130 176.512 175.510 -0.213 0.000 1.013 152 N CA 1.762 54.788 53.050 -0.039 0.000 0.863 152 N CB 0.204 38.728 38.487 0.061 0.000 0.990 152 N HN 0.834 nan 8.380 nan 0.000 0.430 153 G N -0.629 108.068 108.800 -0.172 0.000 3.020 153 G HA2 0.055 4.018 3.960 0.006 0.000 0.217 153 G HA3 0.055 4.018 3.960 0.006 0.000 0.217 153 G C 0.241 175.001 174.900 -0.234 0.000 1.144 153 G CA -0.254 44.689 45.100 -0.262 0.000 0.760 153 G HN 0.146 nan 8.290 nan 0.000 0.548 154 S N 1.040 116.668 115.700 -0.119 0.000 2.953 154 S HA -0.033 4.441 4.470 0.006 0.000 0.348 154 S C 0.945 175.613 174.600 0.114 0.000 1.215 154 S CA 0.880 59.089 58.200 0.014 0.000 1.019 154 S CB -0.098 63.099 63.200 -0.005 0.000 0.726 154 S HN 0.656 nan 8.310 nan 0.000 0.503 155 E N 1.858 122.106 120.200 0.080 0.000 2.971 155 E HA -0.273 4.081 4.350 0.006 0.000 0.271 155 E C 0.343 176.952 176.600 0.016 0.000 1.053 155 E CA 0.612 57.062 56.400 0.084 0.000 0.817 155 E CB -1.716 28.097 29.700 0.189 0.000 1.410 155 E HN 0.779 nan 8.360 nan 0.000 0.445 156 S N -1.470 114.211 115.700 -0.032 0.000 3.635 156 S HA -0.291 4.182 4.470 0.006 0.000 0.328 156 S C 0.871 175.443 174.600 -0.046 0.000 1.135 156 S CA 1.703 59.885 58.200 -0.031 0.000 0.942 156 S CB -0.896 62.320 63.200 0.025 0.000 0.930 156 S HN 0.667 nan 8.310 nan 0.000 0.512 157 R N -1.737 118.640 120.500 -0.205 0.000 2.425 157 R HA 0.253 4.596 4.340 0.006 0.000 0.299 157 R C -0.727 175.297 176.300 -0.460 0.000 0.830 157 R CA -0.334 55.623 56.100 -0.239 0.000 1.052 157 R CB 0.057 30.189 30.300 -0.281 0.000 1.747 157 R HN 0.253 nan 8.270 nan 0.000 0.472 158 F N 1.689 121.424 119.950 -0.358 0.000 2.404 158 F HA 0.532 5.062 4.527 0.006 0.000 0.354 158 F C -0.396 175.045 175.800 -0.598 0.000 1.122 158 F CA -0.784 57.029 58.000 -0.312 0.000 1.080 158 F CB 0.985 39.853 39.000 -0.220 0.000 1.131 158 F HN -0.182 nan 8.300 nan 0.000 0.471 159 F N 1.995 121.993 119.950 0.079 0.000 2.546 159 F HA 0.734 5.264 4.527 0.006 0.000 0.320 159 F C -0.634 175.169 175.800 0.006 0.000 1.076 159 F CA -1.200 56.803 58.000 0.005 0.000 0.928 159 F CB 2.086 41.021 39.000 -0.108 0.000 1.189 159 F HN -0.036 nan 8.300 nan 0.000 0.465 160 V N 1.783 121.803 119.914 0.176 0.000 2.525 160 V HA 0.455 4.579 4.120 0.006 0.000 0.299 160 V C -0.797 175.374 176.094 0.128 0.000 1.034 160 V CA -0.640 61.733 62.300 0.122 0.000 0.863 160 V CB 1.809 33.714 31.823 0.136 0.000 0.999 160 V HN 0.731 nan 8.190 nan 0.000 0.423 161 S N 3.244 119.013 115.700 0.115 0.000 2.498 161 S HA 0.749 5.223 4.470 0.006 0.000 0.317 161 S C -0.481 174.154 174.600 0.057 0.000 1.090 161 S CA -0.270 57.974 58.200 0.073 0.000 1.089 161 S CB 1.217 64.446 63.200 0.048 0.000 0.997 161 S HN 0.741 nan 8.310 nan 0.000 0.470 162 S N 2.735 118.472 115.700 0.061 0.000 2.538 162 S HA 0.733 5.207 4.470 0.006 0.000 0.288 162 S C -0.800 173.843 174.600 0.072 0.000 1.108 162 S CA -0.658 57.561 58.200 0.032 0.000 0.971 162 S CB 1.969 65.260 63.200 0.152 0.000 1.041 162 S HN 0.687 nan 8.310 nan 0.000 0.483 163 S N 1.491 117.223 115.700 0.053 0.000 2.806 163 S HA 0.355 4.829 4.470 0.006 0.000 0.315 163 S C 0.993 175.735 174.600 0.236 0.000 1.127 163 S CA -0.923 57.345 58.200 0.114 0.000 0.918 163 S CB 0.967 64.205 63.200 0.063 0.000 1.240 163 S HN 0.734 nan 8.310 nan 0.000 0.552 164 Q N 0.475 120.392 119.800 0.195 0.000 2.077 164 Q HA -0.106 4.237 4.340 0.006 0.000 0.206 164 Q C 1.336 177.527 176.000 0.319 0.000 0.989 164 Q CA 1.731 57.665 55.803 0.220 0.000 0.853 164 Q CB -0.325 28.490 28.738 0.130 0.000 0.907 164 Q HN 0.855 nan 8.270 nan 0.000 0.418 165 G N -0.618 108.335 108.800 0.254 0.000 3.774 165 G HA2 0.272 4.235 3.960 0.006 0.000 0.287 165 G HA3 0.272 4.235 3.960 0.006 0.000 0.287 165 G C -0.298 174.725 174.900 0.204 0.000 1.030 165 G CA -0.385 44.882 45.100 0.279 0.000 0.824 165 G HN 0.006 nan 8.290 nan 0.000 0.518 166 R N -0.613 119.917 120.500 0.051 0.000 2.680 166 R HA 0.623 4.967 4.340 0.006 0.000 0.269 166 R C -2.110 173.791 176.300 -0.666 0.000 1.026 166 R CA -0.447 55.501 56.100 -0.254 0.000 0.889 166 R CB 1.771 32.010 30.300 -0.101 0.000 1.241 166 R HN 0.047 nan 8.270 nan 0.000 0.463 167 S N 1.348 116.599 115.700 -0.748 0.000 2.566 167 S HA 0.352 4.826 4.470 0.006 0.000 0.273 167 S C -1.854 172.707 174.600 -0.064 0.000 1.157 167 S CA -0.701 57.162 58.200 -0.562 0.000 0.938 167 S CB 1.516 64.078 63.200 -1.065 0.000 1.087 167 S HN 0.619 nan 8.310 nan 0.000 0.474 168 E N 2.362 122.575 120.200 0.023 0.000 2.187 168 E HA 0.482 4.836 4.350 0.006 0.000 0.268 168 E C -1.260 175.220 176.600 -0.200 0.000 0.896 168 E CA -0.858 55.512 56.400 -0.050 0.000 0.766 168 E CB 2.086 31.773 29.700 -0.022 0.000 1.142 168 E HN 0.398 nan 8.360 nan 0.000 0.408 169 L N 3.909 124.717 121.223 -0.693 0.000 2.265 169 L HA 0.252 4.596 4.340 0.006 0.000 0.289 169 L C -1.025 175.548 176.870 -0.495 0.000 1.033 169 L CA -0.278 54.046 54.840 -0.860 0.000 0.814 169 L CB 0.392 41.423 42.059 -1.714 0.000 1.203 169 L HN 0.557 nan 8.230 nan 0.000 0.423 170 H N 6.635 125.559 119.070 -0.244 0.000 2.517 170 H HA 0.452 5.011 4.556 0.006 0.000 0.317 170 H C -0.790 174.463 175.328 -0.124 0.000 1.080 170 H CA -0.484 55.482 56.048 -0.137 0.000 1.301 170 H CB 1.601 31.350 29.762 -0.021 0.000 1.425 170 H HN 0.530 nan 8.280 nan 0.000 0.471 171 I N 3.415 123.921 120.570 -0.107 0.000 2.411 171 I HA 0.147 4.321 4.170 0.006 0.000 0.284 171 I C 0.077 176.085 176.117 -0.182 0.000 1.012 171 I CA -0.470 60.690 61.300 -0.233 0.000 1.119 171 I CB 1.656 39.508 38.000 -0.247 0.000 1.261 171 I HN 0.450 nan 8.210 nan 0.000 0.448 172 E N 4.126 124.216 120.200 -0.182 0.000 2.283 172 E HA 0.195 4.549 4.350 0.006 0.000 0.271 172 E C -0.024 176.504 176.600 -0.118 0.000 1.031 172 E CA -0.780 55.563 56.400 -0.095 0.000 0.868 172 E CB 0.714 30.401 29.700 -0.023 0.000 1.094 172 E HN 0.548 nan 8.360 nan 0.000 0.401 173 N N 1.491 120.147 118.700 -0.072 0.000 2.642 173 N HA -0.207 4.537 4.740 0.006 0.000 0.269 173 N C -1.321 174.149 175.510 -0.067 0.000 1.073 173 N CA 0.253 53.267 53.050 -0.060 0.000 0.748 173 N CB -1.157 37.299 38.487 -0.051 0.000 0.894 173 N HN 0.467 nan 8.380 nan 0.000 0.548 174 L N 0.951 122.140 121.223 -0.057 0.000 2.461 174 L HA 0.150 4.493 4.340 0.006 0.000 0.272 174 L C 1.145 178.006 176.870 -0.016 0.000 1.197 174 L CA -0.145 54.669 54.840 -0.042 0.000 0.836 174 L CB 0.358 42.400 42.059 -0.028 0.000 1.105 174 L HN 0.689 nan 8.230 nan 0.000 0.477 175 N N 1.652 120.353 118.700 0.002 0.000 2.381 175 N HA 0.374 5.118 4.740 0.006 0.000 0.294 175 N C 0.066 175.595 175.510 0.032 0.000 1.216 175 N CA -0.839 52.220 53.050 0.014 0.000 0.803 175 N CB 0.844 39.339 38.487 0.014 0.000 1.372 175 N HN 0.346 nan 8.380 nan 0.000 0.500 176 M N -0.139 119.478 119.600 0.029 0.000 2.492 176 M HA 0.006 4.490 4.480 0.006 0.000 0.262 176 M C 1.038 177.360 176.300 0.037 0.000 1.090 176 M CA 0.918 56.239 55.300 0.035 0.000 1.110 176 M CB -1.012 31.605 32.600 0.028 0.000 1.407 176 M HN 0.758 nan 8.290 nan 0.000 0.470 177 E N 0.407 120.629 120.200 0.037 0.000 2.033 177 E HA 0.064 4.417 4.350 0.006 0.000 0.194 177 E C 1.935 178.564 176.600 0.048 0.000 0.960 177 E CA 1.132 57.554 56.400 0.037 0.000 0.842 177 E CB -0.775 28.943 29.700 0.031 0.000 0.816 177 E HN 0.240 nan 8.360 nan 0.000 0.468 178 A N 1.428 124.285 122.820 0.061 0.000 2.014 178 A HA -0.115 4.208 4.320 0.006 0.000 0.218 178 A C 1.715 179.369 177.584 0.118 0.000 1.163 178 A CA 1.573 53.658 52.037 0.081 0.000 0.652 178 A CB -0.339 18.721 19.000 0.101 0.000 0.808 178 A HN 0.148 nan 8.150 nan 0.000 0.449 179 D N -0.325 120.153 120.400 0.130 0.000 2.137 179 D HA 0.030 4.674 4.640 0.006 0.000 0.202 179 D C -1.604 174.831 176.300 0.225 0.000 0.970 179 D CA 0.465 54.585 54.000 0.200 0.000 0.837 179 D CB -1.330 39.549 40.800 0.132 0.000 0.981 179 D HN 0.313 nan 8.370 nan 0.000 0.475 180 P HA 0.294 nan 4.420 nan 0.000 0.269 180 P C 0.454 177.817 177.300 0.106 0.000 1.215 180 P CA 0.578 63.753 63.100 0.126 0.000 0.780 180 P CB 1.115 32.855 31.700 0.067 0.000 0.898 181 G N 1.035 109.898 108.800 0.105 0.000 2.334 181 G HA2 0.134 4.097 3.960 0.006 0.000 0.315 181 G HA3 0.134 4.097 3.960 0.006 0.000 0.315 181 G C -1.852 173.078 174.900 0.050 0.000 1.284 181 G CA -0.750 44.362 45.100 0.020 0.000 0.985 181 G HN 0.681 nan 8.290 nan 0.000 0.504 182 Q N -0.661 119.101 119.800 -0.064 0.000 2.309 182 Q HA 0.749 5.092 4.340 0.006 0.000 0.264 182 Q C -1.536 174.395 176.000 -0.115 0.000 1.008 182 Q CA -0.862 54.962 55.803 0.035 0.000 0.853 182 Q CB 2.301 31.073 28.738 0.057 0.000 1.314 182 Q HN 0.546 nan 8.270 nan 0.000 0.448 183 Y N 0.270 120.659 120.300 0.148 0.000 2.528 183 Y HA 0.562 5.116 4.550 0.006 0.000 0.335 183 Y C -0.125 175.922 175.900 0.244 0.000 1.093 183 Y CA -1.058 57.182 58.100 0.234 0.000 1.134 183 Y CB 2.034 40.675 38.460 0.302 0.000 1.253 183 Y HN 0.650 nan 8.280 nan 0.000 0.478 184 R N 1.577 122.323 120.500 0.411 0.000 2.575 184 R HA 0.751 5.095 4.340 0.006 0.000 0.293 184 R C -1.770 174.580 176.300 0.084 0.000 0.983 184 R CA -0.613 55.613 56.100 0.210 0.000 0.887 184 R CB 0.922 31.294 30.300 0.120 0.000 1.184 184 R HN 0.910 nan 8.270 nan 0.000 0.445 185 c N 2.551 120.987 118.600 -0.273 0.000 2.329 185 c HA 0.656 5.230 4.570 0.006 0.000 0.329 185 c C -0.579 173.370 174.090 -0.236 0.000 1.275 185 c CA -1.027 54.852 56.329 -0.749 0.000 1.726 185 c CB 0.876 42.620 42.510 -1.277 0.000 2.291 185 c HN 0.803 nan 8.230 nan 0.000 0.514 186 N N 1.106 119.729 118.700 -0.128 0.000 2.372 186 N HA 0.681 5.424 4.740 0.006 0.000 0.285 186 N C -0.371 175.049 175.510 -0.149 0.000 1.008 186 N CA 0.195 53.210 53.050 -0.059 0.000 0.880 186 N CB 2.192 40.712 38.487 0.054 0.000 1.239 186 N HN 1.157 nan 8.380 nan 0.000 0.484 187 G N 0.720 109.343 108.800 -0.295 0.000 2.452 187 G HA2 0.628 4.592 3.960 0.006 0.000 0.324 187 G HA3 0.628 4.592 3.960 0.006 0.000 0.324 187 G C -1.113 173.536 174.900 -0.419 0.000 1.214 187 G CA -0.217 44.491 45.100 -0.654 0.000 0.947 187 G HN 0.381 nan 8.290 nan 0.000 0.478 188 T N 0.020 114.316 114.554 -0.431 0.000 3.032 188 T HA 0.631 4.984 4.350 0.006 0.000 0.312 188 T C -0.878 173.680 174.700 -0.236 0.000 1.078 188 T CA -0.534 61.414 62.100 -0.254 0.000 1.028 188 T CB 1.702 70.466 68.868 -0.172 0.000 1.091 188 T HN 0.709 nan 8.240 nan 0.000 0.457 189 S N 2.081 117.685 115.700 -0.161 0.000 2.649 189 S HA 0.423 4.897 4.470 0.006 0.000 0.274 189 S C 0.262 174.826 174.600 -0.059 0.000 1.176 189 S CA -0.475 57.661 58.200 -0.108 0.000 0.988 189 S CB 0.910 64.045 63.200 -0.108 0.000 1.071 189 S HN 1.177 nan 8.310 nan 0.000 0.478 190 S N 3.664 119.341 115.700 -0.038 0.000 3.319 190 S HA -0.123 4.350 4.470 0.006 0.000 0.201 190 S C 0.469 175.064 174.600 -0.007 0.000 0.445 190 S CA 1.287 59.476 58.200 -0.019 0.000 1.746 190 S CB -0.595 62.602 63.200 -0.005 0.000 0.963 190 S HN 0.854 nan 8.310 nan 0.000 0.424 191 K N 0.324 120.713 120.400 -0.019 0.000 1.992 191 K HA 0.284 4.608 4.320 0.006 0.000 0.130 191 K C 0.549 177.134 176.600 -0.025 0.000 2.094 191 K CA 0.772 57.053 56.287 -0.009 0.000 1.087 191 K CB 0.305 32.810 32.500 0.008 0.000 2.189 191 K HN 1.002 nan 8.250 nan 0.000 0.437 192 G N -0.462 108.311 108.800 -0.046 0.000 2.398 192 G HA2 0.348 4.311 3.960 0.006 0.000 0.251 192 G HA3 0.348 4.311 3.960 0.006 0.000 0.251 192 G C -1.691 173.158 174.900 -0.085 0.000 1.277 192 G CA -0.024 45.042 45.100 -0.058 0.000 0.927 192 G HN 0.643 nan 8.290 nan 0.000 0.477 193 S N -0.556 115.089 115.700 -0.092 0.000 2.541 193 S HA 0.753 5.227 4.470 0.006 0.000 0.271 193 S C -1.644 172.887 174.600 -0.115 0.000 1.133 193 S CA -0.320 57.809 58.200 -0.119 0.000 0.876 193 S CB 2.798 65.930 63.200 -0.113 0.000 1.105 193 S HN 1.027 nan 8.310 nan 0.000 0.470 194 D N -0.049 120.270 120.400 -0.134 0.000 2.531 194 D HA 0.684 5.327 4.640 0.006 0.000 0.244 194 D C -1.360 174.877 176.300 -0.105 0.000 1.090 194 D CA -0.253 53.680 54.000 -0.113 0.000 0.989 194 D CB 2.000 42.732 40.800 -0.113 0.000 1.433 194 D HN 0.745 nan 8.370 nan 0.000 0.492 195 Q N -0.133 119.620 119.800 -0.078 0.000 2.482 195 Q HA 0.832 5.175 4.340 0.006 0.000 0.286 195 Q C -1.617 174.361 176.000 -0.037 0.000 1.007 195 Q CA -1.272 54.495 55.803 -0.060 0.000 0.801 195 Q CB 2.025 30.723 28.738 -0.067 0.000 1.455 195 Q HN 0.426 nan 8.270 nan 0.000 0.398 196 A N 1.207 124.014 122.820 -0.021 0.000 2.413 196 A HA 0.867 5.190 4.320 0.006 0.000 0.307 196 A C -1.148 176.454 177.584 0.030 0.000 1.087 196 A CA -0.797 51.243 52.037 0.005 0.000 0.750 196 A CB 1.016 20.030 19.000 0.023 0.000 1.296 196 A HN 0.669 nan 8.150 nan 0.000 0.423 197 I N 1.620 122.222 120.570 0.052 0.000 2.354 197 I HA 0.398 4.572 4.170 0.006 0.000 0.292 197 I C -0.838 175.355 176.117 0.127 0.000 0.989 197 I CA -0.204 61.151 61.300 0.093 0.000 1.188 197 I CB 1.505 39.542 38.000 0.063 0.000 1.342 197 I HN 0.443 nan 8.210 nan 0.000 0.457 198 I N 4.865 125.558 120.570 0.205 0.000 2.378 198 I HA 0.294 4.468 4.170 0.006 0.000 0.291 198 I C 0.296 176.553 176.117 0.232 0.000 0.992 198 I CA -0.477 60.944 61.300 0.201 0.000 1.154 198 I CB 2.062 40.202 38.000 0.233 0.000 1.315 198 I HN 0.539 nan 8.210 nan 0.000 0.448 199 T N 5.968 120.616 114.554 0.157 0.000 2.829 199 T HA 0.632 4.985 4.350 0.006 0.000 0.282 199 T C -0.924 173.857 174.700 0.136 0.000 0.990 199 T CA -0.585 61.608 62.100 0.155 0.000 1.028 199 T CB 1.308 70.226 68.868 0.083 0.000 0.951 199 T HN 0.368 nan 8.240 nan 0.000 0.460 200 L N 4.711 126.043 121.223 0.182 0.000 2.325 200 L HA 0.613 4.957 4.340 0.006 0.000 0.281 200 L C -0.425 176.493 176.870 0.080 0.000 1.004 200 L CA -0.568 54.349 54.840 0.128 0.000 0.823 200 L CB 1.398 43.559 42.059 0.171 0.000 1.236 200 L HN 0.741 nan 8.230 nan 0.000 0.415 201 R N 4.885 125.387 120.500 0.003 0.000 2.387 201 R HA 0.582 4.925 4.340 0.006 0.000 0.314 201 R C -1.183 175.148 176.300 0.052 0.000 0.958 201 R CA -0.980 55.089 56.100 -0.052 0.000 0.846 201 R CB 1.626 31.747 30.300 -0.299 0.000 1.147 201 R HN 0.411 nan 8.270 nan 0.000 0.447 202 V N 5.271 125.232 119.914 0.078 0.000 2.368 202 V HA 0.406 4.530 4.120 0.006 0.000 0.266 202 V C 0.345 176.531 176.094 0.153 0.000 1.045 202 V CA -0.247 62.120 62.300 0.111 0.000 0.899 202 V CB -0.084 31.782 31.823 0.071 0.000 1.006 202 V HN 0.743 nan 8.190 nan 0.000 0.470 203 R N 0.000 120.620 120.500 0.199 0.000 2.786 203 R HA 0.000 4.344 4.340 0.006 0.000 0.208 203 R CA 0.000 56.166 56.100 0.109 0.000 0.921 203 R CB 0.000 30.364 30.300 0.108 0.000 0.687 203 R HN 0.000 nan 8.270 nan 0.000 0.535