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 2vnk_1_D DATA FIRST_RESID 16 DATA SEQUENCE PDAQTVTSVR HWTDTLFSFR VTRPQTLRFR SGEFVMIGLL DDNGKPIMRA DATA SEQUENCE YSIASPAWDE ELEFYSIKVP DGPLTSRLQH IKVGEQIILR PKPVGTLVID DATA SEQUENCE ALLPGKRLWF LATGTGIAPF ASLMREPEAY EKFDEVIMMH ACRTVAELEY DATA SEQUENCE GRQLVEALQE DPLIGELVEG KLKYYPTTTR EEFHHMGRIT DNLASGKVFE DATA SEQUENCE DLGIAPMNPE TDRAMVCGSL AFNVDVMKVL ESYGLREGAN SEPREFVVEK DATA SEQUENCE AFVG 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 16 P HA 0.000 nan 4.420 nan 0.000 0.216 16 P C 0.000 177.303 177.300 0.004 0.000 1.155 16 P CA 0.000 63.102 63.100 0.003 0.000 0.800 16 P CB 0.000 31.701 31.700 0.002 0.000 0.726 17 D N 0.001 120.406 120.400 0.008 0.000 2.772 17 D HA -0.107 4.535 4.640 0.002 0.000 0.233 17 D C 0.357 176.664 176.300 0.012 0.000 1.143 17 D CA 1.679 55.686 54.000 0.012 0.000 0.700 17 D CB -1.096 39.710 40.800 0.010 0.000 1.076 17 D HN 0.819 nan 8.370 nan 0.000 0.430 18 A N 0.406 123.233 122.820 0.011 0.000 2.401 18 A HA 0.461 4.782 4.320 0.002 0.000 0.259 18 A C 0.578 178.176 177.584 0.023 0.000 1.103 18 A CA -0.076 51.967 52.037 0.011 0.000 0.789 18 A CB 0.891 19.896 19.000 0.007 0.000 1.035 18 A HN 0.061 nan 8.150 nan 0.000 0.491 19 Q N 0.554 120.372 119.800 0.030 0.000 2.413 19 Q HA 0.547 4.888 4.340 0.002 0.000 0.276 19 Q C -0.943 175.088 176.000 0.051 0.000 1.099 19 Q CA -0.428 55.405 55.803 0.050 0.000 0.814 19 Q CB 2.036 30.820 28.738 0.076 0.000 1.379 19 Q HN 0.687 nan 8.270 nan 0.000 0.436 20 T N 0.381 114.970 114.554 0.058 0.000 2.824 20 T HA 0.413 4.764 4.350 0.002 0.000 0.280 20 T C 0.078 174.825 174.700 0.079 0.000 0.995 20 T CA -0.518 61.613 62.100 0.052 0.000 1.009 20 T CB 1.225 70.117 68.868 0.040 0.000 0.955 20 T HN 0.228 nan 8.240 nan 0.000 0.452 21 V N 4.099 124.055 119.914 0.071 0.000 2.521 21 V HA 0.148 4.269 4.120 0.002 0.000 0.286 21 V C 1.689 177.838 176.094 0.092 0.000 1.034 21 V CA 0.352 62.715 62.300 0.106 0.000 1.045 21 V CB 0.724 32.576 31.823 0.049 0.000 0.974 21 V HN 1.195 nan 8.190 nan 0.000 0.480 22 T N -0.293 114.330 114.554 0.115 0.000 2.990 22 T HA 0.223 4.574 4.350 0.002 0.000 0.249 22 T C 0.534 175.289 174.700 0.091 0.000 1.039 22 T CA 0.454 62.607 62.100 0.088 0.000 1.036 22 T CB 0.291 69.208 68.868 0.081 0.000 0.994 22 T HN 0.820 nan 8.240 nan 0.000 0.489 23 S N -0.320 115.455 115.700 0.124 0.000 2.567 23 S HA 0.690 5.161 4.470 0.002 0.000 0.270 23 S C -1.721 172.979 174.600 0.168 0.000 1.152 23 S CA -0.805 57.466 58.200 0.118 0.000 0.835 23 S CB 2.028 65.291 63.200 0.104 0.000 1.115 23 S HN 0.250 nan 8.310 nan 0.000 0.459 24 V N 1.223 121.212 119.914 0.126 0.000 2.733 24 V HA 0.826 4.947 4.120 0.002 0.000 0.306 24 V C -0.804 175.311 176.094 0.035 0.000 1.084 24 V CA -0.589 61.787 62.300 0.126 0.000 0.905 24 V CB 2.077 33.941 31.823 0.068 0.000 1.010 24 V HN 1.053 nan 8.190 nan 0.000 0.424 25 R N 2.426 122.911 120.500 -0.025 0.000 2.502 25 R HA 0.501 4.842 4.340 0.002 0.000 0.300 25 R C -0.999 175.044 176.300 -0.429 0.000 0.984 25 R CA -0.362 55.597 56.100 -0.234 0.000 0.882 25 R CB 0.872 30.998 30.300 -0.291 0.000 1.180 25 R HN 0.822 nan 8.270 nan 0.000 0.444 26 H N 3.685 122.585 119.070 -0.283 0.000 2.562 26 H HA 0.095 4.652 4.556 0.002 0.000 0.314 26 H C -0.083 175.046 175.328 -0.330 0.000 1.079 26 H CA 0.132 56.084 56.048 -0.161 0.000 1.349 26 H CB 1.026 30.743 29.762 -0.075 0.000 1.432 26 H HN 0.691 nan 8.280 nan 0.000 0.479 27 W N 1.678 123.137 121.300 0.265 0.000 2.644 27 W HA -0.034 4.628 4.660 0.002 0.000 0.279 27 W C 0.992 177.619 176.519 0.180 0.000 1.164 27 W CA 0.605 58.084 57.345 0.223 0.000 1.457 27 W CB 0.577 30.194 29.460 0.261 0.000 1.087 27 W HN 0.506 nan 8.180 nan 0.000 0.573 28 T N -3.451 111.332 114.554 0.381 0.000 2.696 28 T HA 0.107 4.459 4.350 0.002 0.000 0.291 28 T C 0.564 175.381 174.700 0.196 0.000 1.095 28 T CA -0.050 62.190 62.100 0.233 0.000 1.026 28 T CB 1.407 70.389 68.868 0.190 0.000 1.390 28 T HN 0.094 nan 8.240 nan 0.000 0.513 29 D N 0.165 120.637 120.400 0.119 0.000 2.350 29 D HA -0.086 4.555 4.640 0.002 0.000 0.216 29 D C 1.418 177.775 176.300 0.095 0.000 0.968 29 D CA 1.553 55.601 54.000 0.081 0.000 0.894 29 D CB -0.437 40.385 40.800 0.035 0.000 0.909 29 D HN 0.738 nan 8.370 nan 0.000 0.520 30 T N -2.106 112.513 114.554 0.108 0.000 3.085 30 T HA 0.412 4.763 4.350 0.002 0.000 0.264 30 T C 0.573 175.334 174.700 0.101 0.000 1.019 30 T CA -0.552 61.598 62.100 0.084 0.000 0.910 30 T CB 0.062 68.944 68.868 0.023 0.000 1.059 30 T HN 0.030 nan 8.240 nan 0.000 0.542 31 L N 2.003 123.342 121.223 0.193 0.000 2.464 31 L HA 0.758 5.099 4.340 0.002 0.000 0.266 31 L C -1.355 175.762 176.870 0.412 0.000 0.965 31 L CA -1.379 53.554 54.840 0.154 0.000 0.833 31 L CB 2.189 44.325 42.059 0.129 0.000 1.296 31 L HN 0.349 nan 8.230 nan 0.000 0.405 32 F N 0.560 120.576 119.950 0.109 0.000 2.645 32 F HA 0.883 5.411 4.527 0.002 0.000 0.310 32 F C -0.509 175.429 175.800 0.231 0.000 1.102 32 F CA -0.905 57.176 58.000 0.135 0.000 0.952 32 F CB 1.589 40.454 39.000 -0.224 0.000 1.326 32 F HN 0.367 nan 8.300 nan 0.000 0.456 33 S N 1.463 117.369 115.700 0.343 0.000 2.648 33 S HA 0.959 5.430 4.470 0.002 0.000 0.305 33 S C -1.110 173.709 174.600 0.365 0.000 1.094 33 S CA -0.618 57.705 58.200 0.205 0.000 0.983 33 S CB 2.211 65.564 63.200 0.255 0.000 1.101 33 S HN 1.341 nan 8.310 nan 0.000 0.514 34 F N -2.048 117.980 119.950 0.130 0.000 2.741 34 F HA 0.793 5.321 4.527 0.002 0.000 0.311 34 F C -1.152 174.727 175.800 0.131 0.000 1.149 34 F CA -1.354 56.729 58.000 0.139 0.000 0.930 34 F CB 1.185 40.282 39.000 0.162 0.000 1.312 34 F HN 0.639 nan 8.300 nan 0.000 0.450 35 R N 1.253 121.920 120.500 0.279 0.000 2.750 35 R HA 0.859 5.200 4.340 0.002 0.000 0.281 35 R C -1.320 175.129 176.300 0.248 0.000 0.972 35 R CA -1.200 54.984 56.100 0.140 0.000 0.912 35 R CB 2.712 33.055 30.300 0.072 0.000 1.187 35 R HN 0.808 nan 8.270 nan 0.000 0.464 36 V N -2.141 117.889 119.914 0.193 0.000 3.102 36 V HA 0.621 4.742 4.120 0.002 0.000 0.312 36 V C 0.214 176.374 176.094 0.110 0.000 1.135 36 V CA -1.022 61.393 62.300 0.191 0.000 1.022 36 V CB 1.827 33.811 31.823 0.268 0.000 1.056 36 V HN 0.918 nan 8.190 nan 0.000 0.436 37 T N 0.340 114.950 114.554 0.094 0.000 2.906 37 T HA 0.293 4.644 4.350 0.002 0.000 0.320 37 T C 0.051 174.791 174.700 0.067 0.000 1.088 37 T CA -0.247 61.895 62.100 0.069 0.000 1.120 37 T CB 0.483 69.387 68.868 0.060 0.000 1.000 37 T HN 1.037 nan 8.240 nan 0.000 0.550 38 R N 2.400 122.933 120.500 0.056 0.000 2.393 38 R HA 0.383 4.724 4.340 0.002 0.000 0.310 38 R C -2.697 173.636 176.300 0.056 0.000 0.968 38 R CA -2.331 53.802 56.100 0.055 0.000 0.867 38 R CB 0.775 31.110 30.300 0.059 0.000 1.124 38 R HN 0.486 nan 8.270 nan 0.000 0.450 39 P HA -0.044 nan 4.420 nan 0.000 0.264 39 P C 0.245 177.577 177.300 0.053 0.000 1.193 39 P CA -0.095 63.035 63.100 0.049 0.000 0.763 39 P CB 0.821 32.547 31.700 0.044 0.000 0.810 40 Q N 2.796 122.624 119.800 0.047 0.000 2.197 40 Q HA -0.179 4.163 4.340 0.002 0.000 0.207 40 Q C 0.920 176.949 176.000 0.048 0.000 0.984 40 Q CA 2.716 58.547 55.803 0.046 0.000 0.869 40 Q CB -1.959 26.802 28.738 0.038 0.000 0.906 40 Q HN 0.524 nan 8.270 nan 0.000 0.426 41 T N -2.296 112.286 114.554 0.046 0.000 3.086 41 T HA 0.291 4.642 4.350 0.002 0.000 0.250 41 T C 0.929 175.663 174.700 0.057 0.000 1.074 41 T CA -0.539 61.588 62.100 0.045 0.000 0.988 41 T CB -0.049 68.840 68.868 0.036 0.000 0.988 41 T HN 0.220 nan 8.240 nan 0.000 0.530 42 L N 3.091 124.357 121.223 0.072 0.000 2.534 42 L HA 0.265 4.606 4.340 0.002 0.000 0.271 42 L C -0.302 176.653 176.870 0.142 0.000 1.178 42 L CA -0.019 54.881 54.840 0.101 0.000 0.907 42 L CB 0.227 42.349 42.059 0.104 0.000 1.164 42 L HN 0.236 nan 8.230 nan 0.000 0.482 43 R N 6.521 127.106 120.500 0.142 0.000 2.534 43 R HA 0.538 4.880 4.340 0.002 0.000 0.301 43 R C -1.013 175.420 176.300 0.220 0.000 0.961 43 R CA -0.502 55.677 56.100 0.132 0.000 0.871 43 R CB 1.960 32.295 30.300 0.060 0.000 1.170 43 R HN 0.523 nan 8.270 nan 0.000 0.446 44 F N -1.103 118.839 119.950 -0.014 0.000 2.664 44 F HA 0.637 5.165 4.527 0.002 0.000 0.317 44 F C -0.895 174.895 175.800 -0.016 0.000 1.108 44 F CA -1.545 56.441 58.000 -0.024 0.000 0.957 44 F CB 1.411 40.388 39.000 -0.039 0.000 1.365 44 F HN 0.185 nan 8.300 nan 0.000 0.475 45 R N 1.160 121.685 120.500 0.042 0.000 2.393 45 R HA 0.517 4.858 4.340 0.002 0.000 0.310 45 R C -0.695 175.640 176.300 0.059 0.000 0.968 45 R CA -0.990 55.077 56.100 -0.054 0.000 0.867 45 R CB 1.786 32.102 30.300 0.026 0.000 1.124 45 R HN 0.787 nan 8.270 nan 0.000 0.450 46 S N 1.176 116.835 115.700 -0.068 0.000 2.563 46 S HA 0.164 4.635 4.470 0.002 0.000 0.294 46 S C 1.256 175.912 174.600 0.094 0.000 1.279 46 S CA 1.078 59.311 58.200 0.055 0.000 1.069 46 S CB 0.822 64.019 63.200 -0.004 0.000 0.828 46 S HN 0.982 nan 8.310 nan 0.000 0.497 47 G N 2.687 111.545 108.800 0.096 0.000 2.278 47 G HA2 -0.171 3.791 3.960 0.002 0.000 0.210 47 G HA3 -0.171 3.791 3.960 0.002 0.000 0.210 47 G C -0.173 174.762 174.900 0.058 0.000 1.000 47 G CA -0.347 44.764 45.100 0.018 0.000 0.635 47 G HN 0.625 nan 8.290 nan 0.000 0.495 48 E N 0.084 120.356 120.200 0.121 0.000 2.392 48 E HA 0.552 4.903 4.350 0.002 0.000 0.259 48 E C 0.098 176.735 176.600 0.061 0.000 1.108 48 E CA -0.136 56.304 56.400 0.066 0.000 0.916 48 E CB 0.527 30.263 29.700 0.060 0.000 0.989 48 E HN 0.554 nan 8.360 nan 0.000 0.432 49 F N -0.610 119.329 119.950 -0.018 0.000 2.556 49 F HA 0.683 5.211 4.527 0.002 0.000 0.327 49 F C -0.647 175.152 175.800 -0.003 0.000 1.059 49 F CA -1.111 56.883 58.000 -0.011 0.000 0.953 49 F CB 0.783 39.781 39.000 -0.003 0.000 1.227 49 F HN 0.188 nan 8.300 nan 0.000 0.478 50 V N 0.063 120.139 119.914 0.270 0.000 3.141 50 V HA 0.582 4.703 4.120 0.002 0.000 0.312 50 V C -0.642 175.606 176.094 0.257 0.000 1.157 50 V CA -1.307 61.087 62.300 0.157 0.000 1.041 50 V CB 1.965 33.825 31.823 0.061 0.000 1.071 50 V HN 0.901 nan 8.190 nan 0.000 0.441 51 M N 3.553 123.247 119.600 0.156 0.000 2.146 51 M HA 0.586 5.067 4.480 0.002 0.000 0.357 51 M C -0.317 175.999 176.300 0.027 0.000 1.261 51 M CA -0.065 55.306 55.300 0.118 0.000 1.106 51 M CB 0.431 33.087 32.600 0.093 0.000 1.612 51 M HN 0.897 nan 8.290 nan 0.000 0.470 52 I N -0.424 120.129 120.570 -0.029 0.000 3.067 52 I HA 1.105 5.276 4.170 0.002 0.000 0.312 52 I C 0.005 176.066 176.117 -0.092 0.000 1.073 52 I CA -0.709 60.506 61.300 -0.142 0.000 1.016 52 I CB 2.615 40.364 38.000 -0.418 0.000 1.227 52 I HN 0.644 nan 8.210 nan 0.000 0.456 53 G N 2.012 110.749 108.800 -0.105 0.000 2.430 53 G HA2 0.574 4.536 3.960 0.002 0.000 0.300 53 G HA3 0.574 4.536 3.960 0.002 0.000 0.300 53 G C -1.937 172.921 174.900 -0.070 0.000 1.330 53 G CA -0.868 44.192 45.100 -0.067 0.000 0.813 53 G HN 0.694 nan 8.290 nan 0.000 0.487 54 L N -0.658 120.536 121.223 -0.049 0.000 2.341 54 L HA 0.599 4.940 4.340 0.002 0.000 0.254 54 L C -0.377 176.476 176.870 -0.028 0.000 1.040 54 L CA -1.022 53.791 54.840 -0.046 0.000 0.837 54 L CB 2.313 44.340 42.059 -0.053 0.000 1.425 54 L HN 0.366 nan 8.230 nan 0.000 0.414 55 L N 1.158 122.366 121.223 -0.025 0.000 2.349 55 L HA 0.230 4.571 4.340 0.002 0.000 0.275 55 L C -0.276 176.585 176.870 -0.015 0.000 1.115 55 L CA -0.619 54.211 54.840 -0.017 0.000 0.820 55 L CB 0.952 43.002 42.059 -0.016 0.000 1.135 55 L HN 0.636 nan 8.230 nan 0.000 0.445 56 D N 0.553 120.947 120.400 -0.010 0.000 2.440 56 D HA -0.013 4.629 4.640 0.002 0.000 0.269 56 D C 0.488 176.782 176.300 -0.009 0.000 1.249 56 D CA -0.451 53.544 54.000 -0.009 0.000 1.055 56 D CB 0.522 41.319 40.800 -0.005 0.000 1.104 56 D HN 0.375 nan 8.370 nan 0.000 0.561 57 D N -1.109 119.286 120.400 -0.008 0.000 2.263 57 D HA -0.112 4.530 4.640 0.002 0.000 0.208 57 D C 0.576 176.871 176.300 -0.009 0.000 0.971 57 D CA 0.827 54.822 54.000 -0.009 0.000 0.867 57 D CB -0.177 40.618 40.800 -0.009 0.000 0.929 57 D HN 0.352 nan 8.370 nan 0.000 0.492 58 N N -0.415 118.281 118.700 -0.007 0.000 2.230 58 N HA 0.131 4.872 4.740 0.002 0.000 0.202 58 N C 1.227 176.734 175.510 -0.006 0.000 1.119 58 N CA 0.554 53.600 53.050 -0.006 0.000 0.851 58 N CB 1.279 39.763 38.487 -0.004 0.000 0.990 58 N HN 0.166 nan 8.380 nan 0.000 0.497 59 G N 0.963 109.759 108.800 -0.007 0.000 2.148 59 G HA2 -0.266 3.695 3.960 0.002 0.000 0.254 59 G HA3 -0.266 3.695 3.960 0.002 0.000 0.254 59 G C -0.049 174.848 174.900 -0.005 0.000 0.981 59 G CA 0.048 45.144 45.100 -0.007 0.000 0.670 59 G HN 0.173 nan 8.290 nan 0.000 0.528 60 K N 0.782 121.179 120.400 -0.004 0.000 2.205 60 K HA 0.417 4.738 4.320 0.002 0.000 0.279 60 K C -2.578 174.020 176.600 -0.003 0.000 1.027 60 K CA -1.925 54.361 56.287 -0.003 0.000 0.932 60 K CB 1.383 33.883 32.500 -0.001 0.000 1.032 60 K HN 0.047 nan 8.250 nan 0.000 0.466 61 P HA 0.167 nan 4.420 nan 0.000 0.271 61 P C -0.395 176.905 177.300 -0.001 0.000 1.216 61 P CA 0.094 63.192 63.100 -0.003 0.000 0.771 61 P CB 0.376 32.075 31.700 -0.000 0.000 0.864 62 I N 4.065 124.633 120.570 -0.003 0.000 2.359 62 I HA 0.298 4.469 4.170 0.002 0.000 0.284 62 I C 0.030 176.151 176.117 0.006 0.000 1.018 62 I CA -0.351 60.951 61.300 0.003 0.000 1.173 62 I CB 0.572 38.573 38.000 0.002 0.000 1.326 62 I HN 0.076 nan 8.210 nan 0.000 0.462 63 M N 6.262 125.871 119.600 0.015 0.000 2.336 63 M HA 0.575 5.056 4.480 0.002 0.000 0.342 63 M C -0.407 175.920 176.300 0.045 0.000 1.128 63 M CA -0.546 54.768 55.300 0.024 0.000 1.016 63 M CB 1.742 34.357 32.600 0.026 0.000 1.665 63 M HN 0.397 nan 8.290 nan 0.000 0.445 64 R N 1.007 121.552 120.500 0.075 0.000 2.673 64 R HA 0.744 5.086 4.340 0.002 0.000 0.281 64 R C -0.912 175.478 176.300 0.151 0.000 0.991 64 R CA -0.819 55.344 56.100 0.105 0.000 0.896 64 R CB 1.890 32.294 30.300 0.172 0.000 1.201 64 R HN 0.839 nan 8.270 nan 0.000 0.457 65 A N 2.291 125.143 122.820 0.053 0.000 2.440 65 A HA 0.499 4.820 4.320 0.002 0.000 0.251 65 A C -1.107 176.473 177.584 -0.007 0.000 1.089 65 A CA 0.313 52.373 52.037 0.039 0.000 0.779 65 A CB 0.139 18.989 19.000 -0.250 0.000 1.022 65 A HN 0.569 nan 8.150 nan 0.000 0.492 66 Y N 0.611 120.910 120.300 -0.001 0.000 2.433 66 Y HA 0.312 4.863 4.550 0.002 0.000 0.337 66 Y C 0.435 176.439 175.900 0.174 0.000 1.026 66 Y CA -0.289 57.823 58.100 0.020 0.000 1.037 66 Y CB 2.237 40.650 38.460 -0.080 0.000 1.245 66 Y HN 0.672 nan 8.280 nan 0.000 0.443 67 S N 4.124 119.939 115.700 0.191 0.000 2.549 67 S HA 0.272 4.744 4.470 0.002 0.000 0.286 67 S C 0.061 174.754 174.600 0.156 0.000 1.314 67 S CA -0.341 57.952 58.200 0.155 0.000 1.062 67 S CB -0.014 63.177 63.200 -0.014 0.000 0.865 67 S HN 0.417 nan 8.310 nan 0.000 0.498 68 I N 2.852 123.408 120.570 -0.023 0.000 2.505 68 I HA 0.052 4.223 4.170 0.002 0.000 0.287 68 I C 1.216 177.169 176.117 -0.272 0.000 1.104 68 I CA -0.157 60.925 61.300 -0.364 0.000 1.387 68 I CB 0.575 38.190 38.000 -0.642 0.000 1.404 68 I HN 0.809 nan 8.210 nan 0.000 0.528 69 A N 4.770 127.384 122.820 -0.343 0.000 2.208 69 A HA 0.064 4.385 4.320 0.002 0.000 0.209 69 A C 1.028 178.509 177.584 -0.171 0.000 1.161 69 A CA 0.175 52.103 52.037 -0.182 0.000 0.782 69 A CB -0.242 18.704 19.000 -0.091 0.000 0.816 69 A HN 0.700 nan 8.150 nan 0.000 0.477 70 S N 0.685 116.241 115.700 -0.240 0.000 2.578 70 S HA 0.610 5.081 4.470 0.002 0.000 0.283 70 S C -2.861 171.640 174.600 -0.165 0.000 1.195 70 S CA -1.798 56.262 58.200 -0.233 0.000 1.050 70 S CB 1.460 64.490 63.200 -0.282 0.000 1.012 70 S HN 0.172 nan 8.310 nan 0.000 0.511 71 P HA 0.216 nan 4.420 nan 0.000 0.272 71 P C 0.703 177.710 177.300 -0.488 0.000 1.230 71 P CA -0.324 62.545 63.100 -0.385 0.000 0.788 71 P CB 0.580 31.959 31.700 -0.535 0.000 0.949 72 A N 2.933 125.417 122.820 -0.561 0.000 1.986 72 A HA -0.170 4.152 4.320 0.002 0.000 0.220 72 A C 1.983 179.342 177.584 -0.376 0.000 1.171 72 A CA 1.627 53.136 52.037 -0.879 0.000 0.640 72 A CB -1.695 16.802 19.000 -0.839 0.000 0.811 72 A HN 0.838 nan 8.150 nan 0.000 0.451 73 W N -0.135 121.075 121.300 -0.149 0.000 2.519 73 W HA 0.060 4.720 4.660 0.001 0.000 0.266 73 W C -0.215 176.293 176.519 -0.018 0.000 1.253 73 W CA 0.311 57.615 57.345 -0.068 0.000 1.274 73 W CB -0.779 28.656 29.460 -0.041 0.000 1.114 73 W HN 0.219 nan 8.180 nan 0.000 0.596 74 D N 2.575 122.655 120.400 -0.533 0.000 2.417 74 D HA -0.033 4.609 4.640 0.002 0.000 0.250 74 D C 0.736 176.994 176.300 -0.070 0.000 1.166 74 D CA 0.468 54.202 54.000 -0.443 0.000 0.881 74 D CB 1.118 41.481 40.800 -0.727 0.000 1.164 74 D HN 0.175 nan 8.370 nan 0.000 0.467 75 E N 2.006 122.235 120.200 0.049 0.000 2.482 75 E HA -0.032 4.319 4.350 0.002 0.000 0.196 75 E C 0.012 176.635 176.600 0.037 0.000 1.047 75 E CA 0.521 56.961 56.400 0.066 0.000 0.869 75 E CB 0.448 30.205 29.700 0.095 0.000 0.836 75 E HN 0.537 nan 8.360 nan 0.000 0.520 76 E N 0.128 120.328 120.200 -0.001 0.000 2.281 76 E HA 0.435 4.787 4.350 0.002 0.000 0.262 76 E C -0.763 175.788 176.600 -0.082 0.000 0.933 76 E CA -0.674 55.717 56.400 -0.014 0.000 0.809 76 E CB 1.961 31.662 29.700 0.002 0.000 1.242 76 E HN -0.036 nan 8.360 nan 0.000 0.418 77 L N 1.454 122.612 121.223 -0.110 0.000 2.307 77 L HA 0.425 4.766 4.340 0.002 0.000 0.284 77 L C -0.082 176.522 176.870 -0.442 0.000 1.023 77 L CA -0.436 54.225 54.840 -0.298 0.000 0.810 77 L CB 1.354 43.240 42.059 -0.288 0.000 1.231 77 L HN 0.515 nan 8.230 nan 0.000 0.423 78 E N 2.198 122.025 120.200 -0.622 0.000 2.202 78 E HA 0.622 4.973 4.350 0.002 0.000 0.272 78 E C -1.670 174.322 176.600 -1.014 0.000 0.951 78 E CA -0.578 55.479 56.400 -0.571 0.000 0.813 78 E CB 1.448 30.984 29.700 -0.272 0.000 1.151 78 E HN 0.300 nan 8.360 nan 0.000 0.398 79 F N 2.357 121.982 119.950 -0.541 0.000 2.565 79 F HA 0.349 4.877 4.527 0.002 0.000 0.313 79 F C -1.064 174.459 175.800 -0.462 0.000 1.091 79 F CA -0.837 56.816 58.000 -0.577 0.000 0.915 79 F CB 1.412 39.802 39.000 -1.017 0.000 1.208 79 F HN 0.391 nan 8.300 nan 0.000 0.453 80 Y N 1.909 122.066 120.300 -0.237 0.000 2.328 80 Y HA 0.627 5.178 4.550 0.002 0.000 0.333 80 Y C -0.684 175.076 175.900 -0.233 0.000 0.958 80 Y CA -0.997 56.852 58.100 -0.418 0.000 1.167 80 Y CB 1.521 39.631 38.460 -0.583 0.000 1.151 80 Y HN 0.510 nan 8.280 nan 0.000 0.470 81 S N 6.479 121.799 115.700 -0.634 0.000 2.513 81 S HA 0.591 5.062 4.470 0.002 0.000 0.299 81 S C -0.952 173.297 174.600 -0.585 0.000 1.087 81 S CA -0.667 57.224 58.200 -0.516 0.000 1.012 81 S CB 0.759 63.545 63.200 -0.690 0.000 1.044 81 S HN 0.697 nan 8.310 nan 0.000 0.485 82 I N 3.426 123.791 120.570 -0.342 0.000 2.882 82 I HA 0.357 4.528 4.170 0.002 0.000 0.286 82 I C -0.410 175.723 176.117 0.026 0.000 1.139 82 I CA 0.335 61.515 61.300 -0.200 0.000 1.379 82 I CB 0.555 38.419 38.000 -0.225 0.000 1.410 82 I HN 0.626 nan 8.210 nan 0.000 0.594 83 K N 5.452 125.898 120.400 0.077 0.000 2.483 83 K HA 0.498 4.819 4.320 0.002 0.000 0.256 83 K C -1.503 175.108 176.600 0.018 0.000 0.961 83 K CA -0.665 55.697 56.287 0.126 0.000 0.873 83 K CB 1.705 34.292 32.500 0.145 0.000 1.107 83 K HN 0.296 nan 8.250 nan 0.000 0.432 84 V N 4.723 124.636 119.914 -0.000 0.000 2.370 84 V HA 0.245 4.367 4.120 0.002 0.000 0.279 84 V C -2.206 173.876 176.094 -0.020 0.000 1.029 84 V CA -2.286 59.995 62.300 -0.031 0.000 0.870 84 V CB 1.062 32.856 31.823 -0.048 0.000 0.984 84 V HN 0.598 nan 8.190 nan 0.000 0.451 85 P HA 0.234 nan 4.420 nan 0.000 0.271 85 P C 0.017 177.309 177.300 -0.014 0.000 1.226 85 P CA 0.319 63.410 63.100 -0.015 0.000 0.765 85 P CB 0.321 32.012 31.700 -0.014 0.000 0.835 86 D N 0.428 120.824 120.400 -0.008 0.000 3.028 86 D HA -0.121 4.521 4.640 0.002 0.000 0.207 86 D C 0.678 176.974 176.300 -0.007 0.000 1.100 86 D CA 1.646 55.643 54.000 -0.006 0.000 0.995 86 D CB -1.590 39.206 40.800 -0.007 0.000 1.108 86 D HN 0.593 nan 8.370 nan 0.000 0.421 87 G N 0.801 109.596 108.800 -0.009 0.000 2.354 87 G HA2 0.342 4.304 3.960 0.002 0.000 0.266 87 G HA3 0.342 4.304 3.960 0.002 0.000 0.266 87 G C -1.267 173.635 174.900 0.003 0.000 1.242 87 G CA -0.791 44.305 45.100 -0.006 0.000 0.923 87 G HN -0.018 nan 8.290 nan 0.000 0.476 88 P HA -0.176 nan 4.420 nan 0.000 0.216 88 P C 1.932 179.238 177.300 0.010 0.000 1.157 88 P CA 0.510 63.614 63.100 0.006 0.000 0.880 88 P CB 0.271 31.974 31.700 0.006 0.000 0.791 89 L N -0.899 120.337 121.223 0.021 0.000 2.084 89 L HA -0.033 4.308 4.340 0.002 0.000 0.202 89 L C 2.186 179.077 176.870 0.035 0.000 1.074 89 L CA 2.480 57.337 54.840 0.028 0.000 0.757 89 L CB -1.710 40.382 42.059 0.056 0.000 0.918 89 L HN 0.012 nan 8.230 nan 0.000 0.444 90 T N -3.192 111.397 114.554 0.059 0.000 2.985 90 T HA -0.088 4.264 4.350 0.002 0.000 0.266 90 T C 1.997 176.703 174.700 0.010 0.000 1.076 90 T CA 0.974 63.129 62.100 0.092 0.000 1.135 90 T CB -0.895 68.058 68.868 0.141 0.000 0.890 90 T HN 0.507 nan 8.240 nan 0.000 0.480 91 S N 1.963 117.656 115.700 -0.011 0.000 2.400 91 S HA -0.119 4.352 4.470 0.002 0.000 0.232 91 S C 2.186 176.754 174.600 -0.054 0.000 1.025 91 S CA 0.634 58.810 58.200 -0.039 0.000 0.993 91 S CB -0.440 62.758 63.200 -0.003 0.000 0.808 91 S HN 0.592 nan 8.310 nan 0.000 0.478 92 R N -0.009 120.474 120.500 -0.027 0.000 2.066 92 R HA 0.301 4.642 4.340 0.002 0.000 0.224 92 R C 2.310 178.555 176.300 -0.092 0.000 1.122 92 R CA 0.833 56.925 56.100 -0.013 0.000 0.974 92 R CB -0.585 29.710 30.300 -0.009 0.000 0.871 92 R HN 0.324 nan 8.270 nan 0.000 0.435 93 L N 2.263 123.430 121.223 -0.094 0.000 2.191 93 L HA -0.180 4.161 4.340 0.002 0.000 0.212 93 L C 2.359 179.027 176.870 -0.336 0.000 1.103 93 L CA 1.658 56.422 54.840 -0.127 0.000 0.769 93 L CB -0.461 41.617 42.059 0.031 0.000 0.908 93 L HN 0.225 nan 8.230 nan 0.000 0.438 94 Q N -2.066 117.422 119.800 -0.520 0.000 2.234 94 Q HA -0.238 4.104 4.340 0.002 0.000 0.206 94 Q C 1.104 176.678 176.000 -0.709 0.000 0.980 94 Q CA 1.793 56.984 55.803 -1.020 0.000 0.869 94 Q CB -0.651 27.637 28.738 -0.751 0.000 0.912 94 Q HN 0.552 nan 8.270 nan 0.000 0.436 95 H N -0.180 118.724 119.070 -0.275 0.000 2.526 95 H HA 0.251 4.809 4.556 0.002 0.000 0.274 95 H C 0.210 175.436 175.328 -0.169 0.000 0.999 95 H CA -0.411 55.526 56.048 -0.185 0.000 1.157 95 H CB -0.065 29.614 29.762 -0.138 0.000 1.407 95 H HN 0.251 nan 8.280 nan 0.000 0.568 96 I N 1.746 122.221 120.570 -0.159 0.000 2.692 96 I HA -0.009 4.162 4.170 0.002 0.000 0.284 96 I C -0.006 176.053 176.117 -0.096 0.000 1.159 96 I CA 0.262 61.468 61.300 -0.157 0.000 1.423 96 I CB 0.418 38.239 38.000 -0.298 0.000 1.380 96 I HN -0.140 nan 8.210 nan 0.000 0.580 97 K N 4.600 124.962 120.400 -0.063 0.000 2.340 97 K HA 0.519 4.840 4.320 0.002 0.000 0.244 97 K C -1.227 175.364 176.600 -0.016 0.000 0.973 97 K CA -0.618 55.654 56.287 -0.025 0.000 0.828 97 K CB 1.939 34.428 32.500 -0.017 0.000 1.226 97 K HN 0.321 nan 8.250 nan 0.000 0.437 98 V N 2.401 122.320 119.914 0.009 0.000 2.681 98 V HA 0.123 4.245 4.120 0.002 0.000 0.306 98 V C 1.483 177.584 176.094 0.011 0.000 1.077 98 V CA 2.118 64.431 62.300 0.022 0.000 1.224 98 V CB 0.135 31.977 31.823 0.031 0.000 0.879 98 V HN 1.002 nan 8.190 nan 0.000 0.494 99 G N 3.344 112.153 108.800 0.016 0.000 2.258 99 G HA2 -0.187 3.774 3.960 0.002 0.000 0.233 99 G HA3 -0.187 3.774 3.960 0.002 0.000 0.233 99 G C 0.119 175.019 174.900 0.001 0.000 1.006 99 G CA 0.184 45.290 45.100 0.010 0.000 0.620 99 G HN 0.659 nan 8.290 nan 0.000 0.511 100 E N 0.503 120.697 120.200 -0.011 0.000 2.342 100 E HA 0.566 4.917 4.350 0.002 0.000 0.257 100 E C 0.201 176.787 176.600 -0.022 0.000 1.150 100 E CA -0.220 56.166 56.400 -0.024 0.000 0.926 100 E CB 0.545 30.219 29.700 -0.044 0.000 1.074 100 E HN 0.465 nan 8.360 nan 0.000 0.449 101 Q N 0.792 120.575 119.800 -0.029 0.000 2.348 101 Q HA 0.550 4.891 4.340 0.002 0.000 0.271 101 Q C -0.476 175.498 176.000 -0.042 0.000 1.067 101 Q CA -0.680 55.111 55.803 -0.020 0.000 0.839 101 Q CB 2.214 30.947 28.738 -0.009 0.000 1.354 101 Q HN 0.483 nan 8.270 nan 0.000 0.447 102 I N -2.201 118.350 120.570 -0.032 0.000 2.957 102 I HA 0.581 4.752 4.170 0.002 0.000 0.310 102 I C -0.708 175.389 176.117 -0.034 0.000 1.063 102 I CA -1.332 59.934 61.300 -0.056 0.000 1.033 102 I CB 1.443 39.395 38.000 -0.080 0.000 1.230 102 I HN 0.490 nan 8.210 nan 0.000 0.447 103 I N 3.704 124.247 120.570 -0.046 0.000 2.474 103 I HA 0.370 4.541 4.170 0.002 0.000 0.287 103 I C -0.575 175.518 176.117 -0.040 0.000 1.048 103 I CA -0.280 61.002 61.300 -0.031 0.000 1.383 103 I CB 1.414 39.397 38.000 -0.027 0.000 1.412 103 I HN 0.447 nan 8.210 nan 0.000 0.531 104 L N 6.548 127.762 121.223 -0.014 0.000 2.482 104 L HA 0.458 4.799 4.340 0.002 0.000 0.269 104 L C -0.841 176.035 176.870 0.010 0.000 0.967 104 L CA -0.674 54.162 54.840 -0.006 0.000 0.851 104 L CB 0.921 42.996 42.059 0.028 0.000 1.242 104 L HN 0.505 nan 8.230 nan 0.000 0.404 105 R N 5.740 126.246 120.500 0.010 0.000 2.216 105 R HA 0.315 4.657 4.340 0.002 0.000 0.332 105 R C -2.273 174.034 176.300 0.012 0.000 1.056 105 R CA -2.061 54.047 56.100 0.014 0.000 0.901 105 R CB 0.616 30.927 30.300 0.018 0.000 1.039 105 R HN 0.405 nan 8.270 nan 0.000 0.456 106 P HA 0.109 nan 4.420 nan 0.000 0.225 106 P C -0.651 176.650 177.300 0.001 0.000 1.768 106 P CA -0.070 63.035 63.100 0.009 0.000 0.943 106 P CB 0.242 31.956 31.700 0.022 0.000 1.936 107 K N 2.115 122.506 120.400 -0.016 0.000 2.753 107 K HA 0.313 4.634 4.320 0.002 0.000 0.185 107 K C -2.629 173.922 176.600 -0.082 0.000 1.071 107 K CA -1.556 54.712 56.287 -0.031 0.000 0.999 107 K CB 1.989 34.475 32.500 -0.024 0.000 1.244 107 K HN 0.248 nan 8.250 nan 0.000 0.594 108 P HA 0.231 nan 4.420 nan 0.000 0.275 108 P C -0.008 177.165 177.300 -0.212 0.000 1.227 108 P CA -0.337 62.675 63.100 -0.147 0.000 0.781 108 P CB 1.303 32.982 31.700 -0.035 0.000 0.906 109 V N -1.689 117.965 119.914 -0.433 0.000 3.203 109 V HA 0.998 5.120 4.120 0.002 0.000 0.305 109 V C -0.278 175.488 176.094 -0.546 0.000 1.361 109 V CA -0.397 61.637 62.300 -0.444 0.000 1.066 109 V CB 1.311 32.850 31.823 -0.473 0.000 1.085 109 V HN 1.012 nan 8.190 nan 0.000 0.456 110 G N -0.512 108.134 108.800 -0.257 0.000 2.334 110 G HA2 0.343 4.304 3.960 0.002 0.000 0.566 110 G HA3 0.343 4.304 3.960 0.002 0.000 0.566 110 G C -0.115 174.825 174.900 0.067 0.000 1.413 110 G CA 0.280 45.379 45.100 -0.002 0.000 0.993 110 G HN 1.679 nan 8.290 nan 0.000 0.642 111 T N -0.025 114.606 114.554 0.128 0.000 3.054 111 T HA 0.279 4.630 4.350 0.002 0.000 0.255 111 T C 1.357 176.134 174.700 0.128 0.000 1.035 111 T CA 0.168 62.333 62.100 0.108 0.000 0.941 111 T CB -0.407 68.523 68.868 0.104 0.000 1.026 111 T HN 0.443 nan 8.240 nan 0.000 0.533 112 L N 3.433 124.738 121.223 0.136 0.000 2.533 112 L HA 0.352 4.693 4.340 0.002 0.000 0.239 112 L C -0.217 176.734 176.870 0.135 0.000 1.376 112 L CA -0.534 54.396 54.840 0.150 0.000 1.240 112 L CB -0.567 41.547 42.059 0.092 0.000 1.487 112 L HN 0.151 nan 8.230 nan 0.000 0.419 113 V N -2.952 117.045 119.914 0.138 0.000 2.876 113 V HA 0.398 4.520 4.120 0.002 0.000 0.312 113 V C 1.087 177.272 176.094 0.151 0.000 1.085 113 V CA -0.802 61.574 62.300 0.127 0.000 0.945 113 V CB 2.317 34.197 31.823 0.094 0.000 1.017 113 V HN 0.249 nan 8.190 nan 0.000 0.428 114 I N 0.499 121.167 120.570 0.165 0.000 2.264 114 I HA -0.150 4.021 4.170 0.002 0.000 0.248 114 I C 1.893 178.111 176.117 0.169 0.000 1.111 114 I CA 1.758 63.182 61.300 0.207 0.000 1.382 114 I CB -0.181 37.962 38.000 0.237 0.000 1.060 114 I HN 0.768 nan 8.210 nan 0.000 0.418 115 D N 1.051 121.522 120.400 0.117 0.000 2.263 115 D HA -0.102 4.540 4.640 0.002 0.000 0.208 115 D C 1.954 178.302 176.300 0.081 0.000 0.971 115 D CA 1.198 55.249 54.000 0.085 0.000 0.867 115 D CB -0.028 40.809 40.800 0.060 0.000 0.929 115 D HN 0.367 nan 8.370 nan 0.000 0.492 116 A N -0.241 122.635 122.820 0.093 0.000 2.278 116 A HA 0.230 4.551 4.320 0.002 0.000 0.212 116 A C 0.647 178.282 177.584 0.086 0.000 1.213 116 A CA 0.044 52.128 52.037 0.079 0.000 0.840 116 A CB -0.101 18.947 19.000 0.080 0.000 0.866 116 A HN 0.122 nan 8.150 nan 0.000 0.489 117 L N -0.371 120.922 121.223 0.116 0.000 2.354 117 L HA 0.447 4.788 4.340 0.002 0.000 0.269 117 L C -0.333 176.611 176.870 0.124 0.000 1.005 117 L CA -0.893 54.027 54.840 0.133 0.000 0.819 117 L CB 1.972 44.151 42.059 0.200 0.000 1.311 117 L HN 0.095 nan 8.230 nan 0.000 0.423 118 L N 3.629 124.913 121.223 0.101 0.000 2.483 118 L HA 0.148 4.490 4.340 0.002 0.000 0.276 118 L C -1.819 175.113 176.870 0.103 0.000 1.213 118 L CA -1.457 53.431 54.840 0.078 0.000 0.843 118 L CB 0.294 42.388 42.059 0.059 0.000 1.107 118 L HN 0.317 nan 8.230 nan 0.000 0.487 119 P HA 0.145 nan 4.420 nan 0.000 0.267 119 P C -0.248 177.044 177.300 -0.013 0.000 1.200 119 P CA 0.002 63.072 63.100 -0.051 0.000 0.772 119 P CB 0.967 32.609 31.700 -0.096 0.000 0.855 120 G N 1.418 110.168 108.800 -0.083 0.000 2.650 120 G HA2 0.380 4.341 3.960 0.002 0.000 0.310 120 G HA3 0.380 4.341 3.960 0.002 0.000 0.310 120 G C -0.136 174.766 174.900 0.003 0.000 1.270 120 G CA -0.463 44.676 45.100 0.065 0.000 0.810 120 G HN 0.235 nan 8.290 nan 0.000 0.493 121 K N -0.508 119.994 120.400 0.169 0.000 2.399 121 K HA 0.308 4.629 4.320 0.002 0.000 0.196 121 K C 0.732 177.493 176.600 0.269 0.000 1.117 121 K CA 0.341 56.718 56.287 0.150 0.000 0.965 121 K CB 0.969 33.508 32.500 0.065 0.000 0.983 121 K HN 0.374 nan 8.250 nan 0.000 0.531 122 R N 0.670 121.335 120.500 0.274 0.000 2.628 122 R HA 0.428 4.769 4.340 0.002 0.000 0.288 122 R C -1.298 174.909 176.300 -0.155 0.000 0.980 122 R CA -0.935 55.180 56.100 0.024 0.000 0.891 122 R CB 1.866 32.120 30.300 -0.078 0.000 1.188 122 R HN -0.131 nan 8.270 nan 0.000 0.450 123 L N 2.655 123.529 121.223 -0.581 0.000 2.333 123 L HA 0.536 4.877 4.340 0.002 0.000 0.280 123 L C -1.736 174.681 176.870 -0.755 0.000 1.004 123 L CA -0.512 53.838 54.840 -0.817 0.000 0.820 123 L CB 1.071 42.264 42.059 -1.444 0.000 1.247 123 L HN 0.536 nan 8.230 nan 0.000 0.416 124 W N 5.116 126.085 121.300 -0.551 0.000 2.478 124 W HA 0.563 5.224 4.660 0.002 0.000 0.318 124 W C -0.884 175.368 176.519 -0.444 0.000 1.062 124 W CA -0.257 56.815 57.345 -0.455 0.000 1.210 124 W CB 1.272 30.590 29.460 -0.236 0.000 1.325 124 W HN 0.288 nan 8.180 nan 0.000 0.496 125 F N 4.144 123.968 119.950 -0.209 0.000 2.426 125 F HA 0.524 5.052 4.527 0.002 0.000 0.348 125 F C -0.004 175.584 175.800 -0.353 0.000 1.124 125 F CA -1.145 56.437 58.000 -0.696 0.000 1.008 125 F CB 0.864 39.183 39.000 -1.136 0.000 1.139 125 F HN -0.158 nan 8.300 nan 0.000 0.452 126 L N 4.506 125.723 121.223 -0.010 0.000 2.345 126 L HA 0.762 5.103 4.340 0.002 0.000 0.274 126 L C -0.448 176.717 176.870 0.491 0.000 0.999 126 L CA -0.553 54.450 54.840 0.272 0.000 0.849 126 L CB 1.415 43.612 42.059 0.230 0.000 1.220 126 L HN 0.692 nan 8.230 nan 0.000 0.422 127 A N 1.830 124.913 122.820 0.439 0.000 2.475 127 A HA 0.845 5.166 4.320 0.002 0.000 0.301 127 A C -0.742 176.907 177.584 0.108 0.000 1.059 127 A CA -0.525 51.705 52.037 0.321 0.000 0.710 127 A CB 2.309 21.566 19.000 0.429 0.000 1.288 127 A HN 0.424 nan 8.150 nan 0.000 0.408 128 T N 0.269 114.677 114.554 -0.244 0.000 2.876 128 T HA 0.621 4.972 4.350 0.002 0.000 0.289 128 T C 0.835 175.558 174.700 0.038 0.000 1.014 128 T CA 1.265 63.255 62.100 -0.185 0.000 0.986 128 T CB 0.845 69.363 68.868 -0.584 0.000 1.021 128 T HN 2.634 nan 8.240 nan 0.000 0.458 129 G N 3.102 111.979 108.800 0.127 0.000 2.634 129 G HA2 -0.366 3.596 3.960 0.002 0.000 0.309 129 G HA3 -0.366 3.596 3.960 0.002 0.000 0.309 129 G C 1.229 176.314 174.900 0.310 0.000 1.265 129 G CA 1.427 46.629 45.100 0.169 0.000 0.998 129 G HN 1.670 nan 8.290 nan 0.000 0.551 130 T N -0.739 113.889 114.554 0.123 0.000 3.098 130 T HA 0.265 4.616 4.350 0.002 0.000 0.266 130 T C 2.369 177.124 174.700 0.091 0.000 1.145 130 T CA 1.415 63.572 62.100 0.095 0.000 1.092 130 T CB -0.401 68.364 68.868 -0.172 0.000 0.908 130 T HN 1.772 nan 8.240 nan 0.000 0.526 131 G N 1.482 110.324 108.800 0.071 0.000 2.501 131 G HA2 -0.115 3.846 3.960 0.002 0.000 0.220 131 G HA3 -0.115 3.846 3.960 0.002 0.000 0.220 131 G C 1.288 176.169 174.900 -0.031 0.000 1.114 131 G CA 0.501 45.601 45.100 0.001 0.000 0.757 131 G HN 0.622 nan 8.290 nan 0.000 0.559 132 I N 0.619 121.179 120.570 -0.016 0.000 2.614 132 I HA -0.041 4.130 4.170 0.002 0.000 0.258 132 I C 2.934 178.965 176.117 -0.143 0.000 1.189 132 I CA 0.860 62.092 61.300 -0.114 0.000 1.462 132 I CB -0.027 37.651 38.000 -0.537 0.000 1.092 132 I HN 0.241 nan 8.210 nan 0.000 0.442 133 A N 2.486 125.263 122.820 -0.073 0.000 1.881 133 A HA -0.213 4.108 4.320 0.002 0.000 0.219 133 A C 0.024 177.474 177.584 -0.225 0.000 1.215 133 A CA 2.426 54.426 52.037 -0.062 0.000 0.648 133 A CB -2.333 16.672 19.000 0.007 0.000 0.832 133 A HN 0.412 nan 8.150 nan 0.000 0.455 134 P HA -0.120 nan 4.420 nan 0.000 0.222 134 P C 1.004 177.953 177.300 -0.586 0.000 1.147 134 P CA 1.047 63.835 63.100 -0.519 0.000 0.790 134 P CB -0.278 31.020 31.700 -0.670 0.000 0.780 135 F N -0.093 119.680 119.950 -0.294 0.000 2.664 135 F HA 0.214 4.742 4.527 0.002 0.000 0.296 135 F C 2.598 178.231 175.800 -0.278 0.000 1.125 135 F CA 0.185 57.898 58.000 -0.478 0.000 1.444 135 F CB -0.776 37.928 39.000 -0.494 0.000 1.114 135 F HN -0.103 nan 8.300 nan 0.000 0.576 136 A N -0.345 122.414 122.820 -0.102 0.000 1.933 136 A HA -0.207 4.114 4.320 0.002 0.000 0.218 136 A C 2.333 179.861 177.584 -0.094 0.000 1.175 136 A CA 2.084 54.048 52.037 -0.123 0.000 0.628 136 A CB -0.930 18.014 19.000 -0.093 0.000 0.814 136 A HN 0.323 nan 8.150 nan 0.000 0.444 137 S N -0.670 114.969 115.700 -0.103 0.000 2.345 137 S HA -0.024 4.448 4.470 0.002 0.000 0.219 137 S C 1.918 176.501 174.600 -0.029 0.000 1.031 137 S CA 1.250 59.405 58.200 -0.075 0.000 0.984 137 S CB -0.416 62.754 63.200 -0.049 0.000 0.874 137 S HN 0.475 nan 8.310 nan 0.000 0.451 138 L N 0.867 122.052 121.223 -0.064 0.000 2.141 138 L HA 0.015 4.356 4.340 0.002 0.000 0.209 138 L C 2.567 179.518 176.870 0.135 0.000 1.094 138 L CA 1.018 55.848 54.840 -0.017 0.000 0.763 138 L CB -0.340 41.580 42.059 -0.233 0.000 0.908 138 L HN 0.399 nan 8.230 nan 0.000 0.437 139 M N -1.034 118.661 119.600 0.159 0.000 2.460 139 M HA -0.125 4.356 4.480 0.002 0.000 0.263 139 M C 1.397 177.908 176.300 0.352 0.000 1.071 139 M CA 1.360 56.839 55.300 0.299 0.000 1.096 139 M CB -0.056 32.678 32.600 0.224 0.000 1.408 139 M HN 0.143 nan 8.290 nan 0.000 0.463 140 R N -0.070 120.583 120.500 0.255 0.000 2.507 140 R HA 0.109 4.450 4.340 0.002 0.000 0.298 140 R C -0.155 176.410 176.300 0.442 0.000 0.999 140 R CA -0.079 56.221 56.100 0.333 0.000 1.082 140 R CB 0.223 30.655 30.300 0.220 0.000 1.246 140 R HN 0.041 nan 8.270 nan 0.000 0.553 141 E N 1.360 121.770 120.200 0.350 0.000 2.109 141 E HA 0.202 4.553 4.350 0.002 0.000 0.278 141 E C -2.014 174.783 176.600 0.328 0.000 0.954 141 E CA -2.811 53.769 56.400 0.301 0.000 0.779 141 E CB 1.481 31.278 29.700 0.163 0.000 1.093 141 E HN -0.197 nan 8.360 nan 0.000 0.401 142 P HA -0.188 nan 4.420 nan 0.000 0.216 142 P C 0.719 178.152 177.300 0.223 0.000 1.150 142 P CA 1.175 64.434 63.100 0.266 0.000 0.843 142 P CB 0.318 32.100 31.700 0.137 0.000 0.787 143 E N -0.708 119.589 120.200 0.162 0.000 2.160 143 E HA -0.205 4.146 4.350 0.002 0.000 0.195 143 E C 1.968 178.656 176.600 0.147 0.000 0.991 143 E CA 1.083 57.560 56.400 0.129 0.000 0.810 143 E CB -0.395 29.373 29.700 0.114 0.000 0.742 143 E HN 0.116 nan 8.360 nan 0.000 0.466 144 A N 0.164 123.039 122.820 0.092 0.000 1.908 144 A HA -0.194 4.128 4.320 0.002 0.000 0.218 144 A C 1.668 179.186 177.584 -0.111 0.000 1.181 144 A CA 1.409 53.430 52.037 -0.027 0.000 0.627 144 A CB -0.665 18.166 19.000 -0.281 0.000 0.818 144 A HN 0.331 nan 8.150 nan 0.000 0.445 145 Y N -0.380 120.019 120.300 0.166 0.000 2.490 145 Y HA 0.085 4.636 4.550 0.002 0.000 0.285 145 Y C 2.261 178.208 175.900 0.078 0.000 1.117 145 Y CA 0.928 59.093 58.100 0.109 0.000 1.262 145 Y CB -0.196 38.304 38.460 0.066 0.000 1.043 145 Y HN 0.389 nan 8.280 nan 0.000 0.553 146 E N 0.384 120.691 120.200 0.178 0.000 2.158 146 E HA -0.098 4.254 4.350 0.002 0.000 0.191 146 E C 1.527 178.130 176.600 0.004 0.000 0.982 146 E CA 0.898 57.347 56.400 0.083 0.000 0.823 146 E CB 0.026 29.763 29.700 0.063 0.000 0.766 146 E HN 0.380 nan 8.360 nan 0.000 0.468 147 K N -0.537 119.845 120.400 -0.030 0.000 2.353 147 K HA 0.161 4.482 4.320 0.002 0.000 0.195 147 K C -0.450 175.779 176.600 -0.617 0.000 1.031 147 K CA 0.083 56.192 56.287 -0.297 0.000 1.079 147 K CB 0.699 32.995 32.500 -0.339 0.000 0.857 147 K HN -0.052 nan 8.250 nan 0.000 0.535 148 F N -0.098 119.835 119.950 -0.030 0.000 2.588 148 F HA 0.215 4.743 4.527 0.002 0.000 0.310 148 F C 0.569 176.347 175.800 -0.036 0.000 1.082 148 F CA -1.059 56.908 58.000 -0.054 0.000 0.929 148 F CB 1.678 40.610 39.000 -0.113 0.000 1.254 148 F HN -0.202 nan 8.300 nan 0.000 0.455 149 D N 0.770 121.250 120.400 0.133 0.000 2.340 149 D HA 0.018 4.659 4.640 0.002 0.000 0.220 149 D C -0.086 176.239 176.300 0.041 0.000 1.039 149 D CA 0.874 54.915 54.000 0.069 0.000 0.866 149 D CB 0.605 41.423 40.800 0.030 0.000 0.913 149 D HN 0.598 nan 8.370 nan 0.000 0.523 150 E N -0.074 120.134 120.200 0.014 0.000 2.388 150 E HA 0.286 4.638 4.350 0.002 0.000 0.289 150 E C -1.867 174.584 176.600 -0.248 0.000 0.944 150 E CA -0.435 55.904 56.400 -0.102 0.000 0.792 150 E CB 2.158 31.764 29.700 -0.158 0.000 1.239 150 E HN -0.301 nan 8.360 nan 0.000 0.412 151 V N 5.303 125.044 119.914 -0.289 0.000 2.483 151 V HA 0.452 4.573 4.120 0.002 0.000 0.297 151 V C -0.517 175.295 176.094 -0.469 0.000 1.027 151 V CA -0.776 61.223 62.300 -0.502 0.000 0.855 151 V CB 1.434 32.991 31.823 -0.444 0.000 0.995 151 V HN 0.564 nan 8.190 nan 0.000 0.424 152 I N 5.557 125.724 120.570 -0.672 0.000 2.355 152 I HA 0.434 4.606 4.170 0.002 0.000 0.288 152 I C -0.192 175.756 176.117 -0.282 0.000 0.999 152 I CA -0.607 60.375 61.300 -0.531 0.000 1.163 152 I CB 1.502 38.888 38.000 -1.023 0.000 1.316 152 I HN 0.653 nan 8.210 nan 0.000 0.454 153 M N 8.397 127.991 119.600 -0.011 0.000 2.080 153 M HA 0.432 4.913 4.480 0.002 0.000 0.350 153 M C -0.907 175.558 176.300 0.275 0.000 1.143 153 M CA 0.109 55.521 55.300 0.186 0.000 1.064 153 M CB 0.558 33.353 32.600 0.325 0.000 1.429 153 M HN 0.411 nan 8.290 nan 0.000 0.418 154 M N 4.318 124.079 119.600 0.268 0.000 2.080 154 M HA 0.290 4.771 4.480 0.002 0.000 0.350 154 M C -0.741 175.773 176.300 0.357 0.000 1.173 154 M CA -0.094 55.407 55.300 0.336 0.000 1.052 154 M CB 0.733 33.542 32.600 0.349 0.000 1.577 154 M HN 0.571 nan 8.290 nan 0.000 0.455 155 H N 2.182 121.363 119.070 0.184 0.000 2.727 155 H HA 0.671 5.228 4.556 0.002 0.000 0.330 155 H C -1.602 173.763 175.328 0.062 0.000 0.986 155 H CA -0.659 55.477 56.048 0.148 0.000 1.251 155 H CB 1.184 31.062 29.762 0.194 0.000 1.493 155 H HN 0.856 nan 8.280 nan 0.000 0.515 156 A N 4.796 127.617 122.820 0.002 0.000 2.303 156 A HA 0.587 4.908 4.320 0.002 0.000 0.320 156 A C -0.785 176.656 177.584 -0.238 0.000 1.192 156 A CA -0.418 51.553 52.037 -0.110 0.000 0.821 156 A CB 0.447 19.469 19.000 0.036 0.000 1.188 156 A HN 0.733 nan 8.150 nan 0.000 0.492 157 C N 0.739 119.874 119.300 -0.274 0.000 3.044 157 C HA 0.502 4.963 4.460 0.002 0.000 0.315 157 C C 1.805 176.706 174.990 -0.148 0.000 1.320 157 C CA -0.713 58.169 59.018 -0.226 0.000 1.582 157 C CB 1.923 29.484 27.740 -0.298 0.000 2.039 157 C HN 1.109 nan 8.230 nan 0.000 0.466 158 R N 0.326 120.765 120.500 -0.102 0.000 2.075 158 R HA -0.008 4.334 4.340 0.002 0.000 0.232 158 R C 0.755 177.002 176.300 -0.088 0.000 1.126 158 R CA 1.599 57.656 56.100 -0.072 0.000 0.963 158 R CB -0.251 30.022 30.300 -0.045 0.000 0.858 158 R HN 0.910 nan 8.270 nan 0.000 0.435 159 T N -3.966 110.521 114.554 -0.110 0.000 2.906 159 T HA 0.290 4.641 4.350 0.002 0.000 0.295 159 T C 1.088 175.678 174.700 -0.183 0.000 1.075 159 T CA -0.978 61.054 62.100 -0.114 0.000 1.005 159 T CB 2.125 70.960 68.868 -0.056 0.000 1.136 159 T HN -0.220 nan 8.240 nan 0.000 0.498 160 V N 1.487 121.278 119.914 -0.206 0.000 2.343 160 V HA -0.079 4.042 4.120 0.002 0.000 0.247 160 V C 3.138 179.148 176.094 -0.140 0.000 1.051 160 V CA 2.380 64.500 62.300 -0.301 0.000 1.036 160 V CB -1.488 30.208 31.823 -0.213 0.000 0.654 160 V HN 1.083 nan 8.190 nan 0.000 0.451 161 A N -0.298 122.499 122.820 -0.038 0.000 1.978 161 A HA -0.256 4.065 4.320 0.002 0.000 0.220 161 A C 2.119 179.743 177.584 0.067 0.000 1.170 161 A CA 1.855 53.921 52.037 0.047 0.000 0.636 161 A CB -0.472 18.573 19.000 0.075 0.000 0.810 161 A HN 0.658 nan 8.150 nan 0.000 0.448 162 E N -0.354 119.853 120.200 0.012 0.000 2.268 162 E HA -0.053 4.298 4.350 0.002 0.000 0.195 162 E C 1.426 178.057 176.600 0.051 0.000 0.995 162 E CA 0.626 57.051 56.400 0.042 0.000 0.836 162 E CB -0.200 29.488 29.700 -0.021 0.000 0.763 162 E HN 0.661 nan 8.360 nan 0.000 0.491 163 L N 0.528 121.728 121.223 -0.037 0.000 2.554 163 L HA -0.039 4.303 4.340 0.002 0.000 0.226 163 L C 2.249 179.145 176.870 0.043 0.000 1.137 163 L CA 0.260 55.102 54.840 0.005 0.000 0.863 163 L CB 0.009 42.002 42.059 -0.111 0.000 0.985 163 L HN 0.034 nan 8.230 nan 0.000 0.451 164 E N 0.426 120.629 120.200 0.005 0.000 2.072 164 E HA -0.277 4.074 4.350 0.002 0.000 0.191 164 E C 2.054 178.438 176.600 -0.360 0.000 0.985 164 E CA 1.445 57.820 56.400 -0.042 0.000 0.801 164 E CB -0.291 29.488 29.700 0.131 0.000 0.750 164 E HN 0.424 nan 8.360 nan 0.000 0.452 165 Y N 0.231 120.011 120.300 -0.867 0.000 2.114 165 Y HA -0.158 4.393 4.550 0.002 0.000 0.282 165 Y C 2.096 177.556 175.900 -0.733 0.000 1.165 165 Y CA 2.417 59.683 58.100 -1.390 0.000 1.148 165 Y CB -0.854 36.638 38.460 -1.613 0.000 0.972 165 Y HN 0.095 nan 8.280 nan 0.000 0.504 166 G N 0.185 108.641 108.800 -0.573 0.000 2.418 166 G HA2 -0.278 3.684 3.960 0.002 0.000 0.217 166 G HA3 -0.278 3.684 3.960 0.002 0.000 0.217 166 G C 1.842 176.483 174.900 -0.432 0.000 1.158 166 G CA 0.788 45.596 45.100 -0.487 0.000 0.771 166 G HN 0.408 nan 8.290 nan 0.000 0.545 167 R N 0.098 120.474 120.500 -0.207 0.000 2.081 167 R HA -0.075 4.267 4.340 0.002 0.000 0.235 167 R C 2.656 178.842 176.300 -0.189 0.000 1.131 167 R CA 1.636 57.660 56.100 -0.126 0.000 0.960 167 R CB -0.314 30.059 30.300 0.123 0.000 0.856 167 R HN 0.424 nan 8.270 nan 0.000 0.436 168 Q N 0.380 120.061 119.800 -0.198 0.000 2.119 168 Q HA -0.162 4.179 4.340 0.002 0.000 0.201 168 Q C 2.288 178.179 176.000 -0.182 0.000 0.972 168 Q CA 1.270 57.002 55.803 -0.119 0.000 0.847 168 Q CB -0.077 28.653 28.738 -0.013 0.000 0.903 168 Q HN 0.394 nan 8.270 nan 0.000 0.433 169 L N 0.190 121.205 121.223 -0.346 0.000 2.017 169 L HA -0.191 4.150 4.340 0.002 0.000 0.208 169 L C 2.221 178.941 176.870 -0.251 0.000 1.073 169 L CA 1.008 55.648 54.840 -0.334 0.000 0.745 169 L CB -0.184 41.551 42.059 -0.540 0.000 0.894 169 L HN 0.023 nan 8.230 nan 0.000 0.432 170 V N 0.060 119.770 119.914 -0.339 0.000 2.343 170 V HA -0.308 3.813 4.120 0.002 0.000 0.247 170 V C 2.465 178.458 176.094 -0.169 0.000 1.051 170 V CA 2.152 64.269 62.300 -0.306 0.000 1.036 170 V CB -0.566 30.884 31.823 -0.621 0.000 0.654 170 V HN 0.580 nan 8.190 nan 0.000 0.451 171 E N 0.293 120.409 120.200 -0.139 0.000 2.077 171 E HA -0.230 4.122 4.350 0.002 0.000 0.193 171 E C 2.226 178.802 176.600 -0.039 0.000 0.989 171 E CA 1.382 57.751 56.400 -0.053 0.000 0.800 171 E CB -0.243 29.447 29.700 -0.017 0.000 0.746 171 E HN 0.560 nan 8.360 nan 0.000 0.452 172 A N 1.034 123.825 122.820 -0.047 0.000 1.902 172 A HA -0.161 4.160 4.320 0.002 0.000 0.217 172 A C 2.202 179.771 177.584 -0.025 0.000 1.181 172 A CA 1.222 53.246 52.037 -0.022 0.000 0.623 172 A CB -0.648 18.343 19.000 -0.014 0.000 0.818 172 A HN 0.319 nan 8.150 nan 0.000 0.443 173 L N -1.105 120.094 121.223 -0.041 0.000 2.017 173 L HA -0.245 4.096 4.340 0.002 0.000 0.208 173 L C 2.891 179.730 176.870 -0.052 0.000 1.073 173 L CA 1.729 56.545 54.840 -0.041 0.000 0.745 173 L CB -0.559 41.475 42.059 -0.043 0.000 0.894 173 L HN 0.474 nan 8.230 nan 0.000 0.432 174 Q N -0.709 119.064 119.800 -0.045 0.000 2.245 174 Q HA -0.189 4.152 4.340 0.002 0.000 0.201 174 Q C 1.985 177.969 176.000 -0.027 0.000 0.955 174 Q CA 0.913 56.694 55.803 -0.037 0.000 0.870 174 Q CB 0.145 28.874 28.738 -0.016 0.000 0.945 174 Q HN 0.348 nan 8.270 nan 0.000 0.461 175 E N 1.130 121.317 120.200 -0.020 0.000 2.158 175 E HA -0.077 4.274 4.350 0.002 0.000 0.191 175 E C -0.200 176.390 176.600 -0.017 0.000 0.982 175 E CA 0.306 56.698 56.400 -0.012 0.000 0.823 175 E CB 0.158 29.856 29.700 -0.003 0.000 0.766 175 E HN 0.183 nan 8.360 nan 0.000 0.468 176 D N -0.210 120.176 120.400 -0.023 0.000 2.450 176 D HA -0.025 4.617 4.640 0.002 0.000 0.247 176 D C -1.716 174.564 176.300 -0.034 0.000 1.162 176 D CA -1.237 52.748 54.000 -0.025 0.000 0.879 176 D CB 1.174 41.957 40.800 -0.028 0.000 1.163 176 D HN -0.105 nan 8.370 nan 0.000 0.472 177 P HA -0.142 nan 4.420 nan 0.000 0.215 177 P C 1.301 178.575 177.300 -0.043 0.000 1.153 177 P CA 0.435 63.516 63.100 -0.032 0.000 0.853 177 P CB 0.117 31.802 31.700 -0.025 0.000 0.788 178 L N -0.934 120.259 121.223 -0.049 0.000 2.007 178 L HA -0.095 4.246 4.340 0.002 0.000 0.205 178 L C 2.161 178.982 176.870 -0.080 0.000 1.073 178 L CA 1.852 56.654 54.840 -0.062 0.000 0.744 178 L CB -1.297 40.722 42.059 -0.068 0.000 0.898 178 L HN -0.190 nan 8.230 nan 0.000 0.435 179 I N 0.382 120.900 120.570 -0.087 0.000 2.118 179 I HA -0.240 3.931 4.170 0.002 0.000 0.241 179 I C 2.631 178.669 176.117 -0.132 0.000 1.070 179 I CA 1.603 62.834 61.300 -0.115 0.000 1.327 179 I CB -2.300 35.640 38.000 -0.099 0.000 1.034 179 I HN 0.434 nan 8.210 nan 0.000 0.405 180 G N 0.365 109.105 108.800 -0.099 0.000 2.503 180 G HA2 -0.346 3.615 3.960 0.002 0.000 0.221 180 G HA3 -0.346 3.615 3.960 0.002 0.000 0.221 180 G C 1.612 176.460 174.900 -0.087 0.000 1.131 180 G CA 1.306 46.352 45.100 -0.090 0.000 0.756 180 G HN 0.434 nan 8.290 nan 0.000 0.572 181 E N 0.077 120.231 120.200 -0.076 0.000 2.051 181 E HA -0.063 4.288 4.350 0.002 0.000 0.192 181 E C 2.373 178.928 176.600 -0.076 0.000 0.991 181 E CA 0.783 57.144 56.400 -0.065 0.000 0.799 181 E CB -0.352 29.315 29.700 -0.054 0.000 0.748 181 E HN 0.305 nan 8.360 nan 0.000 0.449 182 L N -0.361 120.803 121.223 -0.099 0.000 2.156 182 L HA -0.048 4.293 4.340 0.002 0.000 0.208 182 L C 2.346 179.135 176.870 -0.136 0.000 1.095 182 L CA 0.834 55.613 54.840 -0.101 0.000 0.770 182 L CB -0.610 41.382 42.059 -0.112 0.000 0.914 182 L HN 0.078 nan 8.230 nan 0.000 0.439 183 V N 0.247 120.027 119.914 -0.224 0.000 2.719 183 V HA -0.152 3.969 4.120 0.002 0.000 0.252 183 V C 0.801 176.814 176.094 -0.135 0.000 1.065 183 V CA 0.767 62.865 62.300 -0.336 0.000 1.086 183 V CB -0.967 30.557 31.823 -0.498 0.000 0.700 183 V HN 0.812 nan 8.190 nan 0.000 0.467 184 E N -0.000 120.146 120.200 -0.089 0.000 2.183 184 E HA -0.283 4.069 4.350 0.002 0.000 0.196 184 E C 0.875 177.461 176.600 -0.023 0.000 1.364 184 E CA 0.327 56.702 56.400 -0.043 0.000 0.700 184 E CB -2.272 27.414 29.700 -0.024 0.000 1.106 184 E HN 0.824 nan 8.360 nan 0.000 0.347 185 G N 0.863 109.646 108.800 -0.028 0.000 2.233 185 G HA2 -0.409 3.552 3.960 0.002 0.000 0.270 185 G HA3 -0.409 3.552 3.960 0.002 0.000 0.270 185 G C 0.756 175.661 174.900 0.008 0.000 1.011 185 G CA 0.986 46.081 45.100 -0.008 0.000 0.762 185 G HN 0.519 nan 8.290 nan 0.000 0.511 186 K N -1.388 119.030 120.400 0.030 0.000 2.243 186 K HA 0.214 4.535 4.320 0.002 0.000 0.201 186 K C 1.116 177.765 176.600 0.081 0.000 1.051 186 K CA 0.142 56.474 56.287 0.075 0.000 0.970 186 K CB 0.262 32.873 32.500 0.185 0.000 0.755 186 K HN 0.348 nan 8.250 nan 0.000 0.465 187 L N 2.537 123.830 121.223 0.117 0.000 2.315 187 L HA 0.106 4.447 4.340 0.002 0.000 0.283 187 L C -0.931 175.978 176.870 0.065 0.000 1.089 187 L CA 0.147 55.060 54.840 0.123 0.000 0.833 187 L CB 0.425 42.589 42.059 0.175 0.000 1.170 187 L HN -0.147 nan 8.230 nan 0.000 0.442 188 K N 5.858 126.270 120.400 0.021 0.000 2.307 188 K HA 0.267 4.588 4.320 0.002 0.000 0.263 188 K C -1.363 175.331 176.600 0.155 0.000 0.973 188 K CA -0.552 55.764 56.287 0.048 0.000 0.846 188 K CB 1.694 34.156 32.500 -0.063 0.000 1.100 188 K HN 0.472 nan 8.250 nan 0.000 0.438 189 Y N 2.474 122.826 120.300 0.086 0.000 2.331 189 Y HA 0.265 4.817 4.550 0.002 0.000 0.338 189 Y C -1.317 174.729 175.900 0.244 0.000 0.992 189 Y CA -1.524 56.660 58.100 0.140 0.000 1.121 189 Y CB 0.788 39.319 38.460 0.118 0.000 1.184 189 Y HN 0.554 nan 8.280 nan 0.000 0.469 190 Y N 9.265 129.438 120.300 -0.212 0.000 2.584 190 Y HA 0.462 5.013 4.550 0.002 0.000 0.358 190 Y C -2.758 172.999 175.900 -0.239 0.000 1.028 190 Y CA -3.011 54.973 58.100 -0.195 0.000 1.148 190 Y CB 0.693 39.113 38.460 -0.067 0.000 1.126 190 Y HN 0.447 nan 8.280 nan 0.000 0.658 191 P HA 0.262 nan 4.420 nan 0.000 0.279 191 P C -0.572 176.571 177.300 -0.261 0.000 1.239 191 P CA 0.175 63.059 63.100 -0.359 0.000 0.789 191 P CB 1.831 33.319 31.700 -0.353 0.000 0.933 192 T N -1.289 113.142 114.554 -0.205 0.000 2.896 192 T HA 0.673 5.024 4.350 0.002 0.000 0.297 192 T C -0.223 174.375 174.700 -0.170 0.000 1.108 192 T CA -0.671 61.352 62.100 -0.129 0.000 1.004 192 T CB 1.333 70.111 68.868 -0.151 0.000 1.159 192 T HN 0.486 nan 8.240 nan 0.000 0.499 193 T N -1.580 112.916 114.554 -0.097 0.000 2.940 193 T HA 0.626 4.977 4.350 0.002 0.000 0.288 193 T C 1.058 175.734 174.700 -0.040 0.000 1.033 193 T CA -0.109 61.916 62.100 -0.125 0.000 1.033 193 T CB 1.474 70.253 68.868 -0.148 0.000 1.079 193 T HN 0.975 nan 8.240 nan 0.000 0.496 194 T N -1.831 112.699 114.554 -0.040 0.000 2.975 194 T HA 0.286 4.637 4.350 0.002 0.000 0.257 194 T C 1.355 176.053 174.700 -0.002 0.000 1.003 194 T CA -0.597 61.498 62.100 -0.009 0.000 0.932 194 T CB 0.220 69.088 68.868 -0.001 0.000 1.087 194 T HN 0.487 nan 8.240 nan 0.000 0.512 195 R N 0.992 121.485 120.500 -0.011 0.000 2.191 195 R HA 0.390 4.731 4.340 0.002 0.000 0.187 195 R C 0.812 177.117 176.300 0.007 0.000 1.078 195 R CA 0.039 56.138 56.100 -0.002 0.000 1.139 195 R CB -0.317 29.979 30.300 -0.007 0.000 1.120 195 R HN 0.464 nan 8.270 nan 0.000 0.536 196 E N 2.311 122.510 120.200 -0.001 0.000 2.383 196 E HA 0.000 4.352 4.350 0.002 0.000 0.264 196 E C -0.515 176.120 176.600 0.058 0.000 1.050 196 E CA -0.156 56.255 56.400 0.017 0.000 0.896 196 E CB 0.769 30.467 29.700 -0.004 0.000 0.982 196 E HN -0.039 nan 8.360 nan 0.000 0.424 197 E N 2.518 122.764 120.200 0.077 0.000 2.415 197 E HA 0.106 4.457 4.350 0.002 0.000 0.263 197 E C -0.885 175.846 176.600 0.219 0.000 0.995 197 E CA 0.588 57.054 56.400 0.109 0.000 0.915 197 E CB 0.465 30.212 29.700 0.078 0.000 0.951 197 E HN 0.297 nan 8.360 nan 0.000 0.449 198 F N 1.920 121.863 119.950 -0.013 0.000 2.703 198 F HA 0.057 4.585 4.527 0.002 0.000 0.308 198 F C 1.160 176.931 175.800 -0.049 0.000 1.126 198 F CA -0.828 57.163 58.000 -0.015 0.000 0.959 198 F CB 0.826 39.788 39.000 -0.064 0.000 1.297 198 F HN 0.504 nan 8.300 nan 0.000 0.441 199 H N 1.248 119.894 119.070 -0.706 0.000 2.456 199 H HA 0.007 4.565 4.556 0.002 0.000 0.296 199 H C -0.578 174.487 175.328 -0.437 0.000 1.079 199 H CA 1.576 57.290 56.048 -0.557 0.000 1.322 199 H CB -0.443 28.908 29.762 -0.684 0.000 1.388 199 H HN 0.588 nan 8.280 nan 0.000 0.538 200 H N -0.099 118.382 119.070 -0.982 0.000 2.589 200 H HA 0.502 5.059 4.556 0.002 0.000 0.335 200 H C -0.246 174.957 175.328 -0.209 0.000 1.019 200 H CA -0.636 55.091 56.048 -0.535 0.000 1.213 200 H CB 1.708 31.020 29.762 -0.749 0.000 1.472 200 H HN 0.055 nan 8.280 nan 0.000 0.508 201 M N 1.619 121.229 119.600 0.017 0.000 2.716 201 M HA 0.579 5.060 4.480 0.002 0.000 0.307 201 M C -0.138 176.166 176.300 0.006 0.000 1.223 201 M CA -0.570 54.746 55.300 0.026 0.000 0.871 201 M CB 2.633 35.258 32.600 0.042 0.000 1.739 201 M HN 0.916 nan 8.290 nan 0.000 0.475 202 G N 1.205 110.012 108.800 0.012 0.000 2.576 202 G HA2 -0.058 3.903 3.960 0.002 0.000 0.686 202 G HA3 -0.058 3.903 3.960 0.002 0.000 0.686 202 G C -1.282 173.642 174.900 0.040 0.000 1.242 202 G CA -1.105 44.009 45.100 0.024 0.000 0.819 202 G HN 0.727 nan 8.290 nan 0.000 0.655 203 R N 0.071 120.603 120.500 0.052 0.000 2.734 203 R HA 0.345 4.686 4.340 0.002 0.000 0.266 203 R C 1.747 178.108 176.300 0.101 0.000 1.044 203 R CA -0.076 56.078 56.100 0.089 0.000 1.128 203 R CB 0.494 30.845 30.300 0.085 0.000 1.010 203 R HN 0.480 nan 8.270 nan 0.000 0.461 204 I N 1.034 121.705 120.570 0.168 0.000 2.252 204 I HA -0.295 3.876 4.170 0.002 0.000 0.245 204 I C 2.333 178.458 176.117 0.014 0.000 1.102 204 I CA 1.742 63.129 61.300 0.145 0.000 1.385 204 I CB -0.496 37.671 38.000 0.278 0.000 1.064 204 I HN 0.833 nan 8.210 nan 0.000 0.414 205 T N -1.236 113.302 114.554 -0.027 0.000 2.635 205 T HA -0.230 4.121 4.350 0.002 0.000 0.267 205 T C 1.541 176.206 174.700 -0.059 0.000 1.040 205 T CA 1.693 63.739 62.100 -0.090 0.000 1.156 205 T CB -0.609 68.198 68.868 -0.101 0.000 0.863 205 T HN 0.224 nan 8.240 nan 0.000 0.430 206 D N 1.642 122.025 120.400 -0.028 0.000 2.117 206 D HA -0.054 4.588 4.640 0.002 0.000 0.197 206 D C 2.155 178.427 176.300 -0.047 0.000 0.987 206 D CA 0.927 54.910 54.000 -0.028 0.000 0.829 206 D CB -0.492 40.303 40.800 -0.007 0.000 0.961 206 D HN 0.345 nan 8.370 nan 0.000 0.460 207 N N 0.149 118.823 118.700 -0.043 0.000 2.354 207 N HA -0.055 4.686 4.740 0.002 0.000 0.179 207 N C 1.727 177.093 175.510 -0.239 0.000 1.021 207 N CA 0.102 53.098 53.050 -0.089 0.000 0.887 207 N CB -0.057 38.441 38.487 0.018 0.000 0.974 207 N HN 0.132 nan 8.380 nan 0.000 0.437 208 L N 0.857 121.954 121.223 -0.209 0.000 2.095 208 L HA 0.167 4.508 4.340 0.002 0.000 0.204 208 L C 2.022 178.831 176.870 -0.103 0.000 1.080 208 L CA 1.068 55.727 54.840 -0.302 0.000 0.759 208 L CB -0.801 41.118 42.059 -0.234 0.000 0.914 208 L HN 0.056 nan 8.230 nan 0.000 0.439 209 A N -1.113 121.695 122.820 -0.021 0.000 1.930 209 A HA -0.170 4.151 4.320 0.002 0.000 0.217 209 A C 2.442 180.038 177.584 0.021 0.000 1.175 209 A CA 1.792 53.851 52.037 0.037 0.000 0.627 209 A CB -0.894 18.088 19.000 -0.030 0.000 0.815 209 A HN 0.590 nan 8.150 nan 0.000 0.443 210 S N -2.083 113.594 115.700 -0.038 0.000 2.436 210 S HA 0.328 4.800 4.470 0.002 0.000 0.228 210 S C 1.582 176.165 174.600 -0.029 0.000 1.014 210 S CA 1.295 59.477 58.200 -0.030 0.000 0.950 210 S CB -0.268 62.906 63.200 -0.043 0.000 0.784 210 S HN 1.929 nan 8.310 nan 0.000 0.504 211 G N 1.605 110.306 108.800 -0.165 0.000 2.175 211 G HA2 -0.336 3.625 3.960 0.002 0.000 0.244 211 G HA3 -0.336 3.625 3.960 0.002 0.000 0.244 211 G C 0.710 175.405 174.900 -0.340 0.000 0.982 211 G CA 0.586 45.513 45.100 -0.288 0.000 0.641 211 G HN 0.605 nan 8.290 nan 0.000 0.527 212 K N 0.226 120.475 120.400 -0.251 0.000 2.074 212 K HA -0.028 4.293 4.320 0.002 0.000 0.209 212 K C 2.468 178.903 176.600 -0.276 0.000 1.048 212 K CA 2.221 58.404 56.287 -0.172 0.000 0.926 212 K CB -0.294 32.151 32.500 -0.093 0.000 0.713 212 K HN 0.607 nan 8.250 nan 0.000 0.444 213 V N 0.688 120.294 119.914 -0.514 0.000 2.490 213 V HA -0.201 3.920 4.120 0.002 0.000 0.250 213 V C 1.699 177.533 176.094 -0.433 0.000 1.061 213 V CA 1.601 63.461 62.300 -0.733 0.000 1.064 213 V CB -0.519 30.789 31.823 -0.858 0.000 0.670 213 V HN 0.296 nan 8.190 nan 0.000 0.461 214 F N 1.133 121.004 119.950 -0.133 0.000 2.113 214 F HA -0.038 4.490 4.527 0.002 0.000 0.297 214 F C 2.430 178.194 175.800 -0.060 0.000 1.103 214 F CA 1.694 59.654 58.000 -0.066 0.000 1.248 214 F CB -1.386 37.601 39.000 -0.022 0.000 0.999 214 F HN 0.332 nan 8.300 nan 0.000 0.475 215 E N 0.774 121.036 120.200 0.104 0.000 2.047 215 E HA -0.177 4.174 4.350 0.002 0.000 0.191 215 E C 1.667 178.291 176.600 0.040 0.000 0.987 215 E CA 1.827 58.268 56.400 0.068 0.000 0.799 215 E CB -0.473 29.259 29.700 0.053 0.000 0.752 215 E HN 0.206 nan 8.360 nan 0.000 0.449 216 D N 0.104 120.499 120.400 -0.009 0.000 2.117 216 D HA -0.128 4.513 4.640 0.002 0.000 0.197 216 D C 1.888 178.228 176.300 0.066 0.000 0.987 216 D CA 1.157 55.181 54.000 0.039 0.000 0.829 216 D CB -0.145 40.639 40.800 -0.027 0.000 0.961 216 D HN 0.287 nan 8.370 nan 0.000 0.460 217 L N -0.601 120.609 121.223 -0.020 0.000 2.492 217 L HA 0.153 4.494 4.340 0.002 0.000 0.223 217 L C 1.191 178.075 176.870 0.023 0.000 1.132 217 L CA 0.375 55.218 54.840 0.004 0.000 0.850 217 L CB -0.215 41.796 42.059 -0.080 0.000 0.966 217 L HN 0.103 nan 8.230 nan 0.000 0.454 218 G N 2.035 110.857 108.800 0.037 0.000 2.272 218 G HA2 -0.271 3.690 3.960 0.002 0.000 0.280 218 G HA3 -0.271 3.690 3.960 0.002 0.000 0.280 218 G C 0.037 174.951 174.900 0.023 0.000 1.067 218 G CA 0.640 45.763 45.100 0.037 0.000 0.902 218 G HN 0.491 nan 8.290 nan 0.000 0.500 219 I N -3.291 117.301 120.570 0.037 0.000 3.067 219 I HA 0.924 5.095 4.170 0.002 0.000 0.312 219 I C 0.520 176.629 176.117 -0.014 0.000 1.073 219 I CA -1.324 59.978 61.300 0.003 0.000 1.016 219 I CB 1.932 39.916 38.000 -0.026 0.000 1.227 219 I HN 0.461 nan 8.210 nan 0.000 0.456 220 A N 2.936 125.709 122.820 -0.079 0.000 2.445 220 A HA 0.573 4.894 4.320 0.002 0.000 0.242 220 A C -2.373 174.963 177.584 -0.414 0.000 1.075 220 A CA -1.005 50.934 52.037 -0.164 0.000 0.777 220 A CB -0.894 18.037 19.000 -0.116 0.000 1.013 220 A HN 0.625 nan 8.150 nan 0.000 0.493 221 P HA 0.106 nan 4.420 nan 0.000 0.270 221 P C 0.197 176.964 177.300 -0.887 0.000 1.223 221 P CA -0.272 61.943 63.100 -1.475 0.000 0.785 221 P CB 0.281 31.513 31.700 -0.780 0.000 0.923 222 M N 2.297 121.257 119.600 -1.066 0.000 2.248 222 M HA -0.053 4.428 4.480 0.002 0.000 0.343 222 M C -0.077 176.010 176.300 -0.356 0.000 1.243 222 M CA 1.156 56.065 55.300 -0.652 0.000 1.025 222 M CB -0.432 31.481 32.600 -1.145 0.000 1.759 222 M HN 0.344 nan 8.290 nan 0.000 0.452 223 N N 5.779 124.386 118.700 -0.155 0.000 2.500 223 N HA 0.380 5.122 4.740 0.002 0.000 0.291 223 N C -2.358 173.157 175.510 0.008 0.000 1.092 223 N CA -1.628 51.397 53.050 -0.042 0.000 0.890 223 N CB 1.846 40.314 38.487 -0.032 0.000 1.466 223 N HN 0.360 nan 8.380 nan 0.000 0.507 224 P HA -0.119 nan 4.420 nan 0.000 0.221 224 P C 0.415 177.747 177.300 0.054 0.000 1.150 224 P CA 1.153 64.285 63.100 0.054 0.000 0.800 224 P CB 0.430 32.167 31.700 0.062 0.000 0.787 225 E N -0.241 119.984 120.200 0.041 0.000 2.110 225 E HA -0.106 4.246 4.350 0.002 0.000 0.193 225 E C 1.795 178.426 176.600 0.052 0.000 0.988 225 E CA 2.036 58.459 56.400 0.039 0.000 0.804 225 E CB -0.264 29.451 29.700 0.025 0.000 0.745 225 E HN 0.428 nan 8.360 nan 0.000 0.458 226 T N -2.206 112.386 114.554 0.063 0.000 2.969 226 T HA 0.067 4.419 4.350 0.002 0.000 0.250 226 T C 0.314 175.100 174.700 0.144 0.000 1.021 226 T CA -0.358 61.794 62.100 0.086 0.000 1.003 226 T CB 0.315 69.221 68.868 0.064 0.000 1.040 226 T HN -0.193 nan 8.240 nan 0.000 0.492 227 D N 1.953 122.440 120.400 0.144 0.000 2.175 227 D HA 0.590 5.232 4.640 0.002 0.000 0.248 227 D C -0.139 176.274 176.300 0.189 0.000 1.047 227 D CA -0.411 53.716 54.000 0.212 0.000 0.883 227 D CB 1.161 42.087 40.800 0.210 0.000 1.180 227 D HN 0.068 nan 8.370 nan 0.000 0.438 228 R N 0.600 121.231 120.500 0.218 0.000 2.686 228 R HA 0.873 5.214 4.340 0.002 0.000 0.283 228 R C -1.028 175.364 176.300 0.153 0.000 0.978 228 R CA -0.991 55.213 56.100 0.173 0.000 0.897 228 R CB 1.928 32.336 30.300 0.180 0.000 1.192 228 R HN 0.449 nan 8.270 nan 0.000 0.457 229 A N 2.807 125.730 122.820 0.172 0.000 2.475 229 A HA 0.842 5.163 4.320 0.002 0.000 0.301 229 A C -0.898 176.828 177.584 0.236 0.000 1.059 229 A CA -0.729 51.405 52.037 0.161 0.000 0.710 229 A CB 1.763 20.779 19.000 0.027 0.000 1.288 229 A HN 0.589 nan 8.150 nan 0.000 0.408 230 M N 1.699 121.450 119.600 0.251 0.000 2.395 230 M HA 0.524 5.005 4.480 0.002 0.000 0.307 230 M C -1.356 175.155 176.300 0.352 0.000 1.091 230 M CA -0.768 54.744 55.300 0.354 0.000 0.919 230 M CB 2.232 35.137 32.600 0.508 0.000 1.662 230 M HN 0.361 nan 8.290 nan 0.000 0.440 231 V N 1.695 121.840 119.914 0.386 0.000 2.487 231 V HA 0.489 4.610 4.120 0.002 0.000 0.298 231 V C -1.131 175.224 176.094 0.434 0.000 1.028 231 V CA -0.666 61.858 62.300 0.373 0.000 0.860 231 V CB 1.876 33.803 31.823 0.173 0.000 0.991 231 V HN 1.023 nan 8.190 nan 0.000 0.427 232 C N 4.485 124.099 119.300 0.524 0.000 2.660 232 C HA 0.902 5.363 4.460 0.002 0.000 0.336 232 C C 0.429 175.512 174.990 0.155 0.000 1.058 232 C CA 0.513 59.701 59.018 0.283 0.000 1.368 232 C CB -0.224 27.574 27.740 0.097 0.000 1.884 232 C HN 1.217 nan 8.230 nan 0.000 0.454 233 G N 2.858 111.719 108.800 0.101 0.000 2.650 233 G HA2 0.637 4.598 3.960 0.002 0.000 0.310 233 G HA3 0.637 4.598 3.960 0.002 0.000 0.310 233 G C -0.396 174.410 174.900 -0.158 0.000 1.270 233 G CA 0.274 45.274 45.100 -0.168 0.000 0.810 233 G HN 1.346 nan 8.290 nan 0.000 0.493 234 S N -0.689 114.881 115.700 -0.216 0.000 2.580 234 S HA 0.177 4.648 4.470 0.002 0.000 0.266 234 S C 1.622 176.136 174.600 -0.144 0.000 1.354 234 S CA 0.314 58.255 58.200 -0.431 0.000 1.008 234 S CB 1.049 64.160 63.200 -0.148 0.000 0.898 234 S HN 1.386 nan 8.310 nan 0.000 0.555 235 L N 2.104 123.206 121.223 -0.203 0.000 2.042 235 L HA -0.010 4.332 4.340 0.002 0.000 0.210 235 L C 2.601 179.470 176.870 -0.002 0.000 1.076 235 L CA 2.519 57.312 54.840 -0.078 0.000 0.749 235 L CB -1.597 40.410 42.059 -0.086 0.000 0.893 235 L HN 0.942 nan 8.230 nan 0.000 0.432 236 A N -0.894 121.937 122.820 0.018 0.000 1.908 236 A HA -0.272 4.049 4.320 0.002 0.000 0.218 236 A C 2.287 179.918 177.584 0.079 0.000 1.181 236 A CA 1.924 53.988 52.037 0.046 0.000 0.627 236 A CB -1.218 17.817 19.000 0.060 0.000 0.818 236 A HN 0.611 nan 8.150 nan 0.000 0.445 237 F N 1.371 121.303 119.950 -0.030 0.000 2.113 237 F HA -0.190 4.338 4.527 0.002 0.000 0.297 237 F C 1.992 177.778 175.800 -0.024 0.000 1.103 237 F CA 2.048 60.039 58.000 -0.015 0.000 1.248 237 F CB -0.278 38.724 39.000 0.004 0.000 0.999 237 F HN 0.198 nan 8.300 nan 0.000 0.475 238 N N 0.649 119.384 118.700 0.058 0.000 2.069 238 N HA -0.174 4.567 4.740 0.002 0.000 0.191 238 N C 2.072 177.506 175.510 -0.127 0.000 1.031 238 N CA 1.792 54.813 53.050 -0.048 0.000 0.852 238 N CB -0.910 37.615 38.487 0.064 0.000 1.018 238 N HN 0.264 nan 8.380 nan 0.000 0.423 239 V N 1.595 121.466 119.914 -0.071 0.000 2.295 239 V HA -0.210 3.911 4.120 0.002 0.000 0.246 239 V C 1.588 177.616 176.094 -0.110 0.000 1.049 239 V CA 1.761 64.025 62.300 -0.061 0.000 1.024 239 V CB -0.450 31.355 31.823 -0.029 0.000 0.648 239 V HN 0.211 nan 8.190 nan 0.000 0.447 240 D N -0.344 119.970 120.400 -0.144 0.000 2.144 240 D HA -0.100 4.541 4.640 0.002 0.000 0.200 240 D C 2.128 178.278 176.300 -0.250 0.000 0.978 240 D CA 1.056 54.958 54.000 -0.164 0.000 0.833 240 D CB -0.252 40.467 40.800 -0.135 0.000 0.961 240 D HN 0.299 nan 8.370 nan 0.000 0.470 241 V N 0.811 120.483 119.914 -0.403 0.000 2.343 241 V HA -0.241 3.880 4.120 0.002 0.000 0.247 241 V C 2.462 178.318 176.094 -0.397 0.000 1.051 241 V CA 1.265 63.287 62.300 -0.464 0.000 1.036 241 V CB -0.409 31.005 31.823 -0.681 0.000 0.654 241 V HN 0.198 nan 8.190 nan 0.000 0.451 242 M N -0.500 118.895 119.600 -0.342 0.000 2.108 242 M HA -0.252 4.229 4.480 0.002 0.000 0.261 242 M C 2.259 178.425 176.300 -0.223 0.000 1.066 242 M CA 2.012 57.108 55.300 -0.339 0.000 1.107 242 M CB -0.498 32.055 32.600 -0.080 0.000 1.356 242 M HN 0.220 nan 8.290 nan 0.000 0.406 243 K N -0.393 119.918 120.400 -0.148 0.000 2.097 243 K HA -0.101 4.220 4.320 0.002 0.000 0.206 243 K C 1.850 178.381 176.600 -0.114 0.000 1.049 243 K CA 1.232 57.460 56.287 -0.098 0.000 0.933 243 K CB -0.272 32.179 32.500 -0.081 0.000 0.717 243 K HN 0.167 nan 8.250 nan 0.000 0.442 244 V N 1.899 121.724 119.914 -0.147 0.000 2.307 244 V HA -0.228 3.893 4.120 0.002 0.000 0.245 244 V C 2.192 178.260 176.094 -0.045 0.000 1.045 244 V CA 1.566 63.804 62.300 -0.102 0.000 1.024 244 V CB -0.454 31.306 31.823 -0.105 0.000 0.651 244 V HN 0.273 nan 8.190 nan 0.000 0.449 245 L N -0.324 120.793 121.223 -0.177 0.000 2.042 245 L HA -0.228 4.114 4.340 0.002 0.000 0.210 245 L C 2.530 179.395 176.870 -0.008 0.000 1.076 245 L CA 1.809 56.541 54.840 -0.179 0.000 0.749 245 L CB -0.645 41.063 42.059 -0.586 0.000 0.893 245 L HN 0.373 nan 8.230 nan 0.000 0.432 246 E N -0.243 119.950 120.200 -0.012 0.000 2.204 246 E HA -0.166 4.186 4.350 0.002 0.000 0.194 246 E C 2.277 178.885 176.600 0.014 0.000 0.989 246 E CA 1.244 57.688 56.400 0.072 0.000 0.824 246 E CB 0.019 29.767 29.700 0.080 0.000 0.756 246 E HN 0.479 nan 8.360 nan 0.000 0.477 247 S N -0.314 115.356 115.700 -0.050 0.000 2.447 247 S HA -0.148 4.324 4.470 0.002 0.000 0.233 247 S C 1.525 175.990 174.600 -0.226 0.000 1.006 247 S CA 0.680 58.789 58.200 -0.151 0.000 0.957 247 S CB -0.276 62.785 63.200 -0.231 0.000 0.773 247 S HN 0.322 nan 8.310 nan 0.000 0.507 248 Y N 1.504 121.772 120.300 -0.054 0.000 2.466 248 Y HA 0.380 4.932 4.550 0.002 0.000 0.272 248 Y C 1.965 177.848 175.900 -0.029 0.000 1.169 248 Y CA 0.144 58.213 58.100 -0.051 0.000 1.285 248 Y CB 0.235 38.643 38.460 -0.088 0.000 1.078 248 Y HN 0.474 nan 8.280 nan 0.000 0.523 249 G N -0.083 108.777 108.800 0.100 0.000 2.176 249 G HA2 -0.250 3.711 3.960 0.002 0.000 0.232 249 G HA3 -0.250 3.711 3.960 0.002 0.000 0.232 249 G C -0.243 174.720 174.900 0.105 0.000 0.986 249 G CA -0.412 44.736 45.100 0.079 0.000 0.643 249 G HN 0.085 nan 8.290 nan 0.000 0.522 250 L N 0.971 122.284 121.223 0.150 0.000 2.397 250 L HA 0.680 5.021 4.340 0.002 0.000 0.271 250 L C 1.022 178.076 176.870 0.308 0.000 1.148 250 L CA 0.114 55.084 54.840 0.218 0.000 0.825 250 L CB 0.853 43.067 42.059 0.259 0.000 1.117 250 L HN 0.273 nan 8.230 nan 0.000 0.456 251 R N 1.393 121.980 120.500 0.145 0.000 2.711 251 R HA 0.442 4.783 4.340 0.002 0.000 0.284 251 R C -0.730 175.178 176.300 -0.652 0.000 0.968 251 R CA -0.900 55.153 56.100 -0.079 0.000 0.924 251 R CB 1.685 31.941 30.300 -0.073 0.000 1.162 251 R HN 0.524 nan 8.270 nan 0.000 0.465 252 E N 0.721 120.261 120.200 -1.100 0.000 2.354 252 E HA 0.341 4.692 4.350 0.002 0.000 0.269 252 E C -0.422 175.863 176.600 -0.524 0.000 1.036 252 E CA -0.176 55.410 56.400 -1.357 0.000 0.876 252 E CB 0.964 30.099 29.700 -0.942 0.000 1.009 252 E HN 0.726 nan 8.360 nan 0.000 0.416 253 G N 1.656 110.235 108.800 -0.368 0.000 3.085 253 G HA2 0.793 4.755 3.960 0.002 0.000 0.264 253 G HA3 0.793 4.755 3.960 0.002 0.000 0.264 253 G C -1.380 173.470 174.900 -0.084 0.000 1.206 253 G CA -0.092 44.910 45.100 -0.164 0.000 0.809 253 G HN 0.787 nan 8.290 nan 0.000 0.592 254 A N -1.945 120.855 122.820 -0.033 0.000 2.438 254 A HA 0.573 4.895 4.320 0.002 0.000 0.301 254 A C 0.673 178.265 177.584 0.014 0.000 1.101 254 A CA 0.040 52.078 52.037 0.003 0.000 0.621 254 A CB -0.226 18.776 19.000 0.003 0.000 1.350 254 A HN 0.444 nan 8.150 nan 0.000 0.496 255 N N 0.639 119.353 118.700 0.024 0.000 2.061 255 N HA -0.220 4.521 4.740 0.002 0.000 0.193 255 N C 2.070 177.589 175.510 0.015 0.000 1.030 255 N CA 2.239 55.304 53.050 0.024 0.000 0.856 255 N CB -0.206 38.295 38.487 0.025 0.000 1.023 255 N HN 0.802 nan 8.380 nan 0.000 0.424 256 S N 0.079 115.785 115.700 0.010 0.000 2.359 256 S HA -0.115 4.356 4.470 0.002 0.000 0.224 256 S C 0.977 175.577 174.600 0.001 0.000 1.035 256 S CA 0.983 59.186 58.200 0.005 0.000 1.018 256 S CB -0.041 63.161 63.200 0.003 0.000 0.876 256 S HN 0.307 nan 8.310 nan 0.000 0.448 257 E N 2.054 122.252 120.200 -0.004 0.000 2.731 257 E HA 0.368 4.720 4.350 0.002 0.000 0.248 257 E C -3.083 173.508 176.600 -0.015 0.000 1.084 257 E CA -2.548 53.846 56.400 -0.010 0.000 0.776 257 E CB 1.448 31.138 29.700 -0.016 0.000 1.404 257 E HN 0.270 nan 8.360 nan 0.000 0.395 258 P HA 0.121 nan 4.420 nan 0.000 0.271 258 P C -0.328 176.967 177.300 -0.009 0.000 1.216 258 P CA 0.089 63.191 63.100 0.003 0.000 0.771 258 P CB 1.218 32.934 31.700 0.027 0.000 0.864 259 R N 2.073 122.555 120.500 -0.029 0.000 2.841 259 R HA 0.303 4.645 4.340 0.002 0.000 0.098 259 R C 0.765 177.065 176.300 0.001 0.000 0.781 259 R CA -0.365 55.712 56.100 -0.037 0.000 0.587 259 R CB -0.130 30.110 30.300 -0.101 0.000 0.551 259 R HN 0.213 nan 8.270 nan 0.000 0.341 260 E N -0.011 120.179 120.200 -0.017 0.000 2.389 260 E HA 0.156 4.507 4.350 0.002 0.000 0.199 260 E C -0.601 176.120 176.600 0.201 0.000 0.978 260 E CA 0.345 56.804 56.400 0.098 0.000 0.912 260 E CB 0.445 30.226 29.700 0.135 0.000 0.907 260 E HN 0.246 nan 8.360 nan 0.000 0.494 261 F N -1.098 118.881 119.950 0.050 0.000 2.645 261 F HA 0.680 5.209 4.527 0.002 0.000 0.310 261 F C -1.037 174.805 175.800 0.070 0.000 1.102 261 F CA -1.893 56.141 58.000 0.057 0.000 0.952 261 F CB 0.974 39.991 39.000 0.027 0.000 1.326 261 F HN -0.243 nan 8.300 nan 0.000 0.456 262 V N 0.666 120.801 119.914 0.367 0.000 2.962 262 V HA 0.955 5.076 4.120 0.002 0.000 0.313 262 V C -0.962 175.336 176.094 0.341 0.000 1.099 262 V CA -0.634 61.821 62.300 0.260 0.000 0.971 262 V CB 0.964 32.897 31.823 0.183 0.000 1.028 262 V HN 1.646 nan 8.190 nan 0.000 0.430 263 V N -0.086 119.987 119.914 0.264 0.000 2.962 263 V HA 0.951 5.072 4.120 0.002 0.000 0.313 263 V C -0.865 175.326 176.094 0.161 0.000 1.099 263 V CA -0.358 62.080 62.300 0.230 0.000 0.971 263 V CB 1.798 33.751 31.823 0.217 0.000 1.028 263 V HN 1.377 nan 8.190 nan 0.000 0.430 264 E N 1.626 121.906 120.200 0.134 0.000 2.363 264 E HA 0.418 4.769 4.350 0.002 0.000 0.281 264 E C -1.419 175.183 176.600 0.004 0.000 0.953 264 E CA -0.849 55.590 56.400 0.065 0.000 0.778 264 E CB 2.318 32.059 29.700 0.070 0.000 1.220 264 E HN 0.846 nan 8.360 nan 0.000 0.431 265 K N 2.098 122.454 120.400 -0.073 0.000 2.322 265 K HA 0.304 4.626 4.320 0.002 0.000 0.283 265 K C 0.610 177.086 176.600 -0.207 0.000 1.042 265 K CA 0.378 56.568 56.287 -0.161 0.000 0.958 265 K CB 1.293 33.669 32.500 -0.206 0.000 0.984 265 K HN 0.555 nan 8.250 nan 0.000 0.473 266 A N 4.388 127.078 122.820 -0.216 0.000 2.015 266 A HA -0.009 4.312 4.320 0.002 0.000 0.219 266 A C 0.366 177.932 177.584 -0.030 0.000 1.163 266 A CA 1.097 53.063 52.037 -0.118 0.000 0.646 266 A CB -0.523 18.476 19.000 -0.003 0.000 0.806 266 A HN 0.736 nan 8.150 nan 0.000 0.448 267 F N -5.333 114.520 119.950 -0.161 0.000 2.741 267 F HA 0.609 5.138 4.527 0.002 0.000 0.311 267 F C -1.290 174.442 175.800 -0.113 0.000 1.149 267 F CA -1.521 56.378 58.000 -0.168 0.000 0.930 267 F CB 0.971 39.874 39.000 -0.162 0.000 1.312 267 F HN -0.239 nan 8.300 nan 0.000 0.450 268 V N 2.271 122.208 119.914 0.037 0.000 2.394 268 V HA 0.854 4.975 4.120 0.002 0.000 0.282 268 V C 0.424 176.609 176.094 0.151 0.000 1.031 268 V CA 0.524 62.816 62.300 -0.012 0.000 0.881 268 V CB 0.423 32.235 31.823 -0.020 0.000 0.982 268 V HN 1.581 nan 8.190 nan 0.000 0.451 269 G N 0.000 108.858 108.800 0.097 0.000 5.446 269 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 269 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 269 G CA 0.000 45.191 45.100 0.152 0.000 0.502 269 G HN 0.000 nan 8.290 nan 0.000 0.925