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 2w8f_1_E DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYYEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.974 176.000 -0.043 0.000 1.003 1 Q CA 0.000 55.783 55.803 -0.033 0.000 1.022 1 Q CB 0.000 28.723 28.738 -0.025 0.000 1.108 2 A N 2.440 125.242 122.820 -0.030 0.000 1.884 2 A HA -0.257 4.063 4.320 0.000 0.000 0.219 2 A C 1.925 179.487 177.584 -0.037 0.000 1.197 2 A CA 2.252 54.271 52.037 -0.030 0.000 0.637 2 A CB -0.854 18.133 19.000 -0.021 0.000 0.827 2 A HN 0.503 nan 8.150 nan 0.000 0.450 3 N N -0.625 118.057 118.700 -0.029 0.000 2.142 3 N HA -0.101 4.639 4.740 0.000 0.000 0.186 3 N C 1.650 177.116 175.510 -0.074 0.000 1.023 3 N CA 1.474 54.517 53.050 -0.012 0.000 0.852 3 N CB -0.498 38.001 38.487 0.019 0.000 0.998 3 N HN 0.416 nan 8.380 nan 0.000 0.424 4 L N 1.350 122.492 121.223 -0.136 0.000 2.083 4 L HA 0.012 4.352 4.340 0.000 0.000 0.209 4 L C 2.192 178.871 176.870 -0.320 0.000 1.083 4 L CA 1.286 55.958 54.840 -0.279 0.000 0.752 4 L CB -0.540 41.390 42.059 -0.216 0.000 0.899 4 L HN 0.091 nan 8.230 nan 0.000 0.433 5 M N -1.084 118.402 119.600 -0.189 0.000 2.080 5 M HA -0.270 4.210 4.480 0.000 0.000 0.260 5 M C 2.513 178.710 176.300 -0.171 0.000 1.068 5 M CA 1.970 57.176 55.300 -0.158 0.000 1.109 5 M CB -0.432 32.115 32.600 -0.088 0.000 1.342 5 M HN 0.221 nan 8.290 nan 0.000 0.405 6 R N 0.350 120.776 120.500 -0.124 0.000 2.081 6 R HA -0.177 4.163 4.340 0.000 0.000 0.235 6 R C 2.158 178.365 176.300 -0.155 0.000 1.131 6 R CA 1.336 57.393 56.100 -0.072 0.000 0.960 6 R CB -0.347 29.966 30.300 0.022 0.000 0.856 6 R HN 0.245 nan 8.270 nan 0.000 0.436 7 L N 1.524 122.537 121.223 -0.350 0.000 2.012 7 L HA -0.183 4.157 4.340 0.000 0.000 0.210 7 L C 1.766 178.125 176.870 -0.851 0.000 1.073 7 L CA 1.927 56.239 54.840 -0.879 0.000 0.748 7 L CB -0.346 40.925 42.059 -1.314 0.000 0.891 7 L HN 0.032 nan 8.230 nan 0.000 0.431 8 K N -1.136 118.794 120.400 -0.784 0.000 2.097 8 K HA -0.146 4.174 4.320 0.000 0.000 0.206 8 K C 2.347 178.666 176.600 -0.470 0.000 1.049 8 K CA 1.389 57.218 56.287 -0.763 0.000 0.933 8 K CB -0.334 31.894 32.500 -0.452 0.000 0.717 8 K HN 0.381 nan 8.250 nan 0.000 0.442 9 S N 1.298 116.835 115.700 -0.272 0.000 2.353 9 S HA -0.182 4.288 4.470 0.000 0.000 0.222 9 S C 1.396 175.917 174.600 -0.132 0.000 1.035 9 S CA 1.770 59.893 58.200 -0.128 0.000 1.025 9 S CB -0.305 62.846 63.200 -0.081 0.000 0.902 9 S HN 0.206 nan 8.310 nan 0.000 0.440 10 D N 1.092 121.390 120.400 -0.170 0.000 2.149 10 D HA -0.067 4.573 4.640 0.000 0.000 0.198 10 D C 1.870 178.080 176.300 -0.151 0.000 0.990 10 D CA 0.951 54.884 54.000 -0.112 0.000 0.839 10 D CB -0.336 40.436 40.800 -0.047 0.000 0.948 10 D HN 0.396 nan 8.370 nan 0.000 0.460 11 L N -1.039 119.969 121.223 -0.357 0.000 2.162 11 L HA -0.034 4.306 4.340 0.000 0.000 0.205 11 L C 1.599 178.415 176.870 -0.091 0.000 1.086 11 L CA 0.624 55.242 54.840 -0.370 0.000 0.778 11 L CB -0.023 41.553 42.059 -0.805 0.000 0.928 11 L HN -0.031 nan 8.230 nan 0.000 0.446 12 F N -1.236 118.713 119.950 -0.001 0.000 2.712 12 F HA 0.150 4.677 4.527 0.000 0.000 0.297 12 F C 1.880 177.695 175.800 0.025 0.000 1.114 12 F CA -0.102 57.914 58.000 0.027 0.000 1.305 12 F CB -0.383 38.629 39.000 0.020 0.000 1.086 12 F HN 0.015 nan 8.300 nan 0.000 0.599 13 N N -0.125 118.679 118.700 0.172 0.000 2.510 13 N HA 0.077 4.817 4.740 0.000 0.000 0.186 13 N C 1.717 177.272 175.510 0.076 0.000 1.051 13 N CA 0.425 53.539 53.050 0.106 0.000 0.877 13 N CB -0.059 38.468 38.487 0.067 0.000 1.183 13 N HN 0.119 nan 8.380 nan 0.000 0.443 14 R N 0.314 120.849 120.500 0.059 0.000 2.193 14 R HA 0.227 4.568 4.340 0.000 0.000 0.213 14 R C -0.008 176.330 176.300 0.064 0.000 1.055 14 R CA 0.479 56.608 56.100 0.049 0.000 0.995 14 R CB 0.144 30.464 30.300 0.032 0.000 0.893 14 R HN -0.005 nan 8.270 nan 0.000 0.459 15 S N 1.207 116.960 115.700 0.090 0.000 2.501 15 S HA 0.404 4.874 4.470 0.000 0.000 0.301 15 S C -2.323 172.349 174.600 0.121 0.000 1.096 15 S CA -1.378 56.885 58.200 0.105 0.000 1.063 15 S CB 2.064 65.340 63.200 0.126 0.000 1.042 15 S HN -0.075 nan 8.310 nan 0.000 0.494 16 P HA 0.129 nan 4.420 nan 0.000 0.271 16 P C -0.133 177.250 177.300 0.138 0.000 1.233 16 P CA -0.433 62.728 63.100 0.102 0.000 0.789 16 P CB 0.394 32.140 31.700 0.077 0.000 0.951 17 M N 1.491 121.171 119.600 0.134 0.000 2.232 17 M HA 0.069 4.549 4.480 0.000 0.000 0.321 17 M C -0.176 176.240 176.300 0.194 0.000 1.101 17 M CA -0.308 55.100 55.300 0.179 0.000 1.181 17 M CB 0.129 32.823 32.600 0.157 0.000 1.432 17 M HN 0.309 nan 8.290 nan 0.000 0.457 18 Y N 6.066 126.432 120.300 0.111 0.000 2.544 18 Y HA 0.175 4.725 4.550 0.000 0.000 0.330 18 Y C -1.790 174.100 175.900 -0.017 0.000 1.136 18 Y CA -1.606 56.505 58.100 0.018 0.000 1.417 18 Y CB 0.332 38.786 38.460 -0.011 0.000 1.229 18 Y HN 0.432 nan 8.280 nan 0.000 0.532 19 P HA 0.229 nan 4.420 nan 0.000 0.257 19 P C 0.038 176.996 177.300 -0.569 0.000 1.281 19 P CA 0.942 63.813 63.100 -0.380 0.000 0.826 19 P CB -0.057 31.506 31.700 -0.229 0.000 1.237 20 G N 1.473 109.395 108.800 -1.463 0.000 2.699 20 G HA2 -0.093 3.867 3.960 0.000 0.000 0.686 20 G HA3 -0.093 3.867 3.960 0.000 0.000 0.686 20 G C -3.138 171.227 174.900 -0.891 0.000 1.301 20 G CA -0.840 43.530 45.100 -1.216 0.000 0.816 20 G HN 0.077 nan 8.290 nan 0.000 0.595 21 P HA 0.478 nan 4.420 nan 0.000 0.274 21 P C 0.354 177.605 177.300 -0.082 0.000 1.246 21 P CA 0.475 63.414 63.100 -0.268 0.000 0.795 21 P CB 1.207 32.739 31.700 -0.279 0.000 1.006 22 T N -3.118 111.419 114.554 -0.030 0.000 2.864 22 T HA 0.366 4.716 4.350 0.000 0.000 0.289 22 T C 1.188 175.907 174.700 0.030 0.000 1.082 22 T CA -0.819 61.297 62.100 0.027 0.000 1.009 22 T CB 1.545 70.413 68.868 0.001 0.000 1.234 22 T HN 0.434 nan 8.240 nan 0.000 0.526 23 K N 0.032 120.452 120.400 0.033 0.000 2.148 23 K HA -0.074 4.246 4.320 0.000 0.000 0.204 23 K C 0.782 177.349 176.600 -0.055 0.000 1.050 23 K CA 1.334 57.620 56.287 -0.002 0.000 0.942 23 K CB -0.331 32.139 32.500 -0.050 0.000 0.724 23 K HN 0.413 nan 8.250 nan 0.000 0.446 24 D N 0.958 121.331 120.400 -0.045 0.000 2.378 24 D HA -0.034 4.606 4.640 0.000 0.000 0.227 24 D C -0.240 176.045 176.300 -0.026 0.000 1.012 24 D CA 0.854 54.827 54.000 -0.046 0.000 0.905 24 D CB 0.181 40.959 40.800 -0.037 0.000 0.895 24 D HN 0.207 nan 8.370 nan 0.000 0.532 25 D N -0.206 120.185 120.400 -0.015 0.000 3.118 25 D HA 0.134 4.774 4.640 0.000 0.000 0.286 25 D C -2.554 173.745 176.300 -0.002 0.000 1.255 25 D CA -1.190 52.808 54.000 -0.004 0.000 0.748 25 D CB 1.567 42.367 40.800 -0.000 0.000 1.332 25 D HN -0.002 nan 8.370 nan 0.000 0.575 26 P HA 0.416 nan 4.420 nan 0.000 0.279 26 P C -0.550 176.747 177.300 -0.005 0.000 1.282 26 P CA -0.694 62.410 63.100 0.007 0.000 0.788 26 P CB 1.668 33.391 31.700 0.039 0.000 1.139 27 L N -1.099 120.116 121.223 -0.012 0.000 2.445 27 L HA 0.430 4.770 4.340 0.000 0.000 0.262 27 L C -0.834 176.056 176.870 0.033 0.000 0.974 27 L CA -0.278 54.558 54.840 -0.006 0.000 0.822 27 L CB 2.265 44.281 42.059 -0.071 0.000 1.339 27 L HN 0.248 nan 8.230 nan 0.000 0.409 28 T N 2.995 117.588 114.554 0.065 0.000 2.767 28 T HA 0.520 4.870 4.350 0.000 0.000 0.284 28 T C -0.595 174.190 174.700 0.143 0.000 0.973 28 T CA -0.301 61.850 62.100 0.086 0.000 0.996 28 T CB 1.489 70.399 68.868 0.070 0.000 0.927 28 T HN 0.231 nan 8.240 nan 0.000 0.456 29 V N 3.943 123.940 119.914 0.139 0.000 2.417 29 V HA 0.434 4.554 4.120 0.000 0.000 0.291 29 V C 0.312 176.488 176.094 0.137 0.000 1.024 29 V CA -0.737 61.677 62.300 0.190 0.000 0.861 29 V CB 1.923 33.833 31.823 0.145 0.000 0.985 29 V HN 0.935 nan 8.190 nan 0.000 0.436 30 T N 6.354 120.993 114.554 0.142 0.000 2.767 30 T HA 0.646 4.996 4.350 0.000 0.000 0.284 30 T C -0.604 174.115 174.700 0.032 0.000 0.973 30 T CA -0.249 61.894 62.100 0.071 0.000 0.996 30 T CB 1.204 70.102 68.868 0.051 0.000 0.927 30 T HN 0.271 nan 8.240 nan 0.000 0.456 31 L N 2.678 123.885 121.223 -0.027 0.000 2.346 31 L HA 0.853 5.193 4.340 0.000 0.000 0.274 31 L C 0.190 176.935 176.870 -0.209 0.000 1.007 31 L CA 0.031 54.779 54.840 -0.154 0.000 0.818 31 L CB 1.879 43.856 42.059 -0.137 0.000 1.284 31 L HN 0.847 nan 8.230 nan 0.000 0.424 32 G N 2.270 110.829 108.800 -0.402 0.000 2.766 32 G HA2 0.555 4.515 3.960 0.000 0.000 0.297 32 G HA3 0.555 4.515 3.960 0.000 0.000 0.297 32 G C -1.899 172.701 174.900 -0.500 0.000 1.431 32 G CA -0.362 44.563 45.100 -0.292 0.000 1.042 32 G HN 0.199 nan 8.290 nan 0.000 0.542 33 F N 0.672 120.559 119.950 -0.106 0.000 2.469 33 F HA 0.593 5.120 4.527 0.000 0.000 0.332 33 F C 0.619 176.391 175.800 -0.047 0.000 1.103 33 F CA -0.580 57.349 58.000 -0.117 0.000 0.979 33 F CB 2.940 41.790 39.000 -0.251 0.000 1.137 33 F HN 0.229 nan 8.300 nan 0.000 0.463 34 T N 4.736 119.382 114.554 0.153 0.000 2.821 34 T HA 0.340 4.690 4.350 0.000 0.000 0.307 34 T C -0.812 173.889 174.700 0.003 0.000 1.034 34 T CA -0.394 61.737 62.100 0.052 0.000 0.953 34 T CB 0.536 69.417 68.868 0.022 0.000 0.968 34 T HN 0.320 nan 8.240 nan 0.000 0.462 35 L N 4.065 125.322 121.223 0.057 0.000 2.281 35 L HA 0.373 4.713 4.340 0.000 0.000 0.285 35 L C 1.210 178.155 176.870 0.124 0.000 1.074 35 L CA 0.335 55.243 54.840 0.113 0.000 0.817 35 L CB 1.048 43.172 42.059 0.109 0.000 1.168 35 L HN 0.664 nan 8.230 nan 0.000 0.434 36 Q N 2.110 121.910 119.800 -0.000 0.000 2.226 36 Q HA 0.122 4.462 4.340 0.000 0.000 0.199 36 Q C -0.568 175.281 176.000 -0.252 0.000 0.945 36 Q CA 0.613 56.332 55.803 -0.140 0.000 0.861 36 Q CB 0.588 29.156 28.738 -0.283 0.000 0.953 36 Q HN 0.798 nan 8.270 nan 0.000 0.490 37 D N -1.099 119.230 120.400 -0.119 0.000 2.787 37 D HA 0.241 4.881 4.640 0.000 0.000 0.215 37 D C -1.596 174.754 176.300 0.084 0.000 1.246 37 D CA -0.413 53.464 54.000 -0.206 0.000 0.798 37 D CB 1.297 42.003 40.800 -0.156 0.000 1.649 37 D HN 0.117 nan 8.370 nan 0.000 0.507 38 I N 4.066 124.751 120.570 0.191 0.000 2.291 38 I HA 0.159 4.329 4.170 0.000 0.000 0.292 38 I C 1.289 177.510 176.117 0.173 0.000 1.064 38 I CA -0.521 60.833 61.300 0.090 0.000 1.269 38 I CB 1.490 39.407 38.000 -0.139 0.000 1.418 38 I HN 0.299 nan 8.210 nan 0.000 0.485 39 V N 5.246 125.229 119.914 0.115 0.000 2.446 39 V HA 0.027 4.147 4.120 0.000 0.000 0.244 39 V C 0.799 177.008 176.094 0.193 0.000 1.039 39 V CA 1.195 63.577 62.300 0.137 0.000 1.045 39 V CB -0.315 31.551 31.823 0.072 0.000 0.681 39 V HN 0.680 nan 8.190 nan 0.000 0.459 40 K N -0.331 120.148 120.400 0.131 0.000 2.543 40 K HA 0.540 4.860 4.320 0.000 0.000 0.255 40 K C -2.157 174.456 176.600 0.021 0.000 0.934 40 K CA -0.355 56.009 56.287 0.129 0.000 0.810 40 K CB 2.892 35.441 32.500 0.081 0.000 1.315 40 K HN -0.057 nan 8.250 nan 0.000 0.433 41 V N 2.597 122.540 119.914 0.049 0.000 2.555 41 V HA 0.344 4.464 4.120 0.000 0.000 0.302 41 V C -1.117 174.989 176.094 0.021 0.000 1.038 41 V CA -0.573 61.713 62.300 -0.023 0.000 0.887 41 V CB 1.840 33.627 31.823 -0.059 0.000 0.991 41 V HN 0.765 nan 8.190 nan 0.000 0.434 42 D N 2.257 122.646 120.400 -0.018 0.000 2.440 42 D HA 0.240 4.880 4.640 0.000 0.000 0.252 42 D C 1.027 177.316 176.300 -0.019 0.000 1.180 42 D CA -0.090 53.906 54.000 -0.008 0.000 0.894 42 D CB 1.859 42.650 40.800 -0.015 0.000 1.111 42 D HN 0.510 nan 8.370 nan 0.000 0.544 43 S N 1.333 117.031 115.700 -0.002 0.000 2.447 43 S HA -0.166 4.304 4.470 0.000 0.000 0.233 43 S C 1.749 176.342 174.600 -0.013 0.000 1.006 43 S CA 1.059 59.254 58.200 -0.009 0.000 0.957 43 S CB -0.114 63.089 63.200 0.005 0.000 0.773 43 S HN 0.384 nan 8.310 nan 0.000 0.507 44 S N 1.456 117.150 115.700 -0.009 0.000 2.503 44 S HA 0.020 4.490 4.470 0.000 0.000 0.217 44 S C 1.573 176.164 174.600 -0.015 0.000 0.999 44 S CA 0.655 58.850 58.200 -0.009 0.000 0.914 44 S CB -0.517 62.681 63.200 -0.003 0.000 0.782 44 S HN 0.708 nan 8.310 nan 0.000 0.520 45 T N -1.523 113.018 114.554 -0.021 0.000 3.040 45 T HA 0.285 4.635 4.350 0.000 0.000 0.266 45 T C 0.068 174.743 174.700 -0.042 0.000 1.005 45 T CA -0.373 61.711 62.100 -0.027 0.000 0.906 45 T CB -0.532 68.322 68.868 -0.024 0.000 1.082 45 T HN 0.230 nan 8.240 nan 0.000 0.531 46 N N 2.693 121.364 118.700 -0.050 0.000 2.689 46 N HA -0.147 4.593 4.740 0.000 0.000 0.263 46 N C -0.759 174.679 175.510 -0.120 0.000 0.987 46 N CA 1.007 54.011 53.050 -0.077 0.000 0.782 46 N CB -1.017 37.431 38.487 -0.065 0.000 0.903 46 N HN 0.760 nan 8.380 nan 0.000 0.547 47 E N -0.655 119.468 120.200 -0.128 0.000 2.256 47 E HA 0.675 5.025 4.350 0.000 0.000 0.267 47 E C -0.465 175.997 176.600 -0.230 0.000 0.892 47 E CA -0.934 55.354 56.400 -0.187 0.000 0.775 47 E CB 2.231 31.869 29.700 -0.102 0.000 1.207 47 E HN -0.048 nan 8.360 nan 0.000 0.420 48 V N 1.987 121.661 119.914 -0.399 0.000 2.709 48 V HA 0.275 4.395 4.120 0.000 0.000 0.308 48 V C -1.115 174.899 176.094 -0.132 0.000 1.062 48 V CA -1.018 61.087 62.300 -0.325 0.000 0.901 48 V CB 2.187 33.730 31.823 -0.468 0.000 1.003 48 V HN 0.625 nan 8.190 nan 0.000 0.425 49 D N 3.963 124.363 120.400 0.000 0.000 2.233 49 D HA 0.679 5.319 4.640 0.000 0.000 0.240 49 D C -0.582 175.807 176.300 0.148 0.000 1.074 49 D CA -0.052 54.014 54.000 0.111 0.000 0.838 49 D CB 1.797 42.637 40.800 0.067 0.000 1.124 49 D HN 0.314 nan 8.370 nan 0.000 0.475 50 L N 1.302 122.669 121.223 0.239 0.000 2.342 50 L HA 0.613 4.953 4.340 0.000 0.000 0.271 50 L C -0.557 176.420 176.870 0.178 0.000 1.008 50 L CA -1.244 53.734 54.840 0.231 0.000 0.818 50 L CB 2.064 44.320 42.059 0.327 0.000 1.296 50 L HN -0.009 nan 8.230 nan 0.000 0.427 51 V N 2.602 122.582 119.914 0.110 0.000 2.417 51 V HA 0.532 4.652 4.120 0.000 0.000 0.291 51 V C -0.959 175.154 176.094 0.032 0.000 1.024 51 V CA -0.529 61.759 62.300 -0.020 0.000 0.861 51 V CB 1.294 33.083 31.823 -0.056 0.000 0.985 51 V HN 0.686 nan 8.190 nan 0.000 0.436 52 Y N 3.195 123.496 120.300 0.001 0.000 2.638 52 Y HA 0.792 5.342 4.550 0.000 0.000 0.335 52 Y C -1.798 174.153 175.900 0.085 0.000 1.155 52 Y CA -1.842 56.232 58.100 -0.042 0.000 1.046 52 Y CB 1.137 39.630 38.460 0.054 0.000 1.303 52 Y HN 0.414 nan 8.280 nan 0.000 0.460 53 Y N 0.799 121.213 120.300 0.190 0.000 2.342 53 Y HA 0.467 5.017 4.550 0.000 0.000 0.334 53 Y C -0.043 175.929 175.900 0.119 0.000 1.067 53 Y CA -1.932 56.203 58.100 0.058 0.000 1.128 53 Y CB 1.624 40.076 38.460 -0.012 0.000 1.200 53 Y HN 0.734 nan 8.280 nan 0.000 0.464 54 E N 3.022 123.299 120.200 0.130 0.000 2.149 54 E HA 0.160 4.510 4.350 0.000 0.000 0.255 54 E C -0.972 175.468 176.600 -0.267 0.000 0.888 54 E CA -0.607 55.665 56.400 -0.213 0.000 0.742 54 E CB 0.734 30.348 29.700 -0.144 0.000 1.164 54 E HN 0.727 nan 8.360 nan 0.000 0.422 55 Q N 3.631 123.265 119.800 -0.276 0.000 2.297 55 Q HA 0.074 4.414 4.340 0.000 0.000 0.267 55 Q C -0.905 175.011 176.000 -0.140 0.000 1.006 55 Q CA 0.273 55.969 55.803 -0.177 0.000 0.896 55 Q CB 0.759 29.425 28.738 -0.121 0.000 1.186 55 Q HN 0.540 nan 8.270 nan 0.000 0.392 56 Q N 3.720 123.520 119.800 -0.000 0.000 2.340 56 Q HA 0.528 4.868 4.340 0.000 0.000 0.268 56 Q C -1.152 175.010 176.000 0.269 0.000 1.031 56 Q CA -0.582 55.339 55.803 0.197 0.000 0.804 56 Q CB 2.375 31.353 28.738 0.401 0.000 1.286 56 Q HN 0.480 nan 8.270 nan 0.000 0.448 57 R N 2.024 122.698 120.500 0.291 0.000 2.621 57 R HA 0.621 4.961 4.340 0.000 0.000 0.284 57 R C -1.486 175.045 176.300 0.385 0.000 0.998 57 R CA -0.617 55.572 56.100 0.149 0.000 0.895 57 R CB 1.755 32.064 30.300 0.016 0.000 1.195 57 R HN 0.742 nan 8.270 nan 0.000 0.450 58 W N 0.909 122.228 121.300 0.033 0.000 2.923 58 W HA 0.588 5.248 4.660 0.000 0.000 0.373 58 W C -1.836 174.671 176.519 -0.021 0.000 1.205 58 W CA -1.050 56.310 57.345 0.026 0.000 1.180 58 W CB 1.115 30.631 29.460 0.095 0.000 1.477 58 W HN 0.304 nan 8.180 nan 0.000 0.581 59 K N 1.725 122.208 120.400 0.139 0.000 2.535 59 K HA 0.616 4.937 4.320 0.000 0.000 0.250 59 K C -1.943 174.646 176.600 -0.018 0.000 0.948 59 K CA -0.592 55.669 56.287 -0.043 0.000 0.796 59 K CB 1.536 34.000 32.500 -0.059 0.000 1.216 59 K HN 0.703 nan 8.250 nan 0.000 0.432 60 L N 4.165 125.338 121.223 -0.082 0.000 2.356 60 L HA 0.341 4.681 4.340 0.000 0.000 0.277 60 L C 0.770 177.580 176.870 -0.098 0.000 0.996 60 L CA -1.045 53.705 54.840 -0.150 0.000 0.822 60 L CB 1.679 43.593 42.059 -0.243 0.000 1.256 60 L HN 0.703 nan 8.230 nan 0.000 0.413 61 N N 0.823 119.473 118.700 -0.083 0.000 2.104 61 N HA -0.174 4.567 4.740 0.000 0.000 0.190 61 N C 1.754 177.266 175.510 0.004 0.000 1.024 61 N CA 1.759 54.788 53.050 -0.035 0.000 0.853 61 N CB -0.089 38.388 38.487 -0.017 0.000 1.008 61 N HN 0.717 nan 8.380 nan 0.000 0.424 62 S N -0.157 115.548 115.700 0.007 0.000 2.537 62 S HA 0.006 4.476 4.470 0.000 0.000 0.240 62 S C 1.522 176.186 174.600 0.106 0.000 0.981 62 S CA 0.492 58.732 58.200 0.066 0.000 0.948 62 S CB -0.289 62.968 63.200 0.095 0.000 0.759 62 S HN 0.269 nan 8.310 nan 0.000 0.531 63 L N 0.080 121.360 121.223 0.095 0.000 2.769 63 L HA 0.416 4.756 4.340 0.000 0.000 0.240 63 L C 0.434 177.446 176.870 0.238 0.000 1.163 63 L CA -0.163 54.787 54.840 0.183 0.000 0.962 63 L CB -0.114 42.041 42.059 0.159 0.000 1.258 63 L HN 0.277 nan 8.230 nan 0.000 0.513 64 M N 0.216 119.899 119.600 0.140 0.000 2.288 64 M HA 0.293 4.773 4.480 0.000 0.000 0.334 64 M C -0.884 175.588 176.300 0.287 0.000 1.150 64 M CA -0.074 55.273 55.300 0.079 0.000 1.118 64 M CB 1.113 33.708 32.600 -0.009 0.000 1.501 64 M HN 0.122 nan 8.290 nan 0.000 0.462 65 W N 0.825 122.170 121.300 0.074 0.000 3.248 65 W HA 0.469 5.129 4.660 0.000 0.000 0.311 65 W C -1.895 174.733 176.519 0.181 0.000 1.258 65 W CA -1.000 56.416 57.345 0.118 0.000 1.191 65 W CB 0.436 29.902 29.460 0.011 0.000 1.389 65 W HN 0.406 nan 8.180 nan 0.000 0.561 66 D N 3.256 123.882 120.400 0.377 0.000 2.339 66 D HA 0.306 4.946 4.640 0.000 0.000 0.241 66 D C -1.430 175.097 176.300 0.378 0.000 1.183 66 D CA -2.363 51.772 54.000 0.226 0.000 0.859 66 D CB 1.862 42.757 40.800 0.158 0.000 1.067 66 D HN 0.085 nan 8.370 nan 0.000 0.484 67 P HA -0.145 nan 4.420 nan 0.000 0.216 67 P C 1.042 178.465 177.300 0.206 0.000 1.150 67 P CA 0.786 64.050 63.100 0.273 0.000 0.843 67 P CB 0.293 31.968 31.700 -0.042 0.000 0.787 68 N N -0.370 118.389 118.700 0.098 0.000 2.192 68 N HA -0.177 4.563 4.740 0.000 0.000 0.188 68 N C 1.392 176.911 175.510 0.014 0.000 1.013 68 N CA 1.158 54.234 53.050 0.044 0.000 0.863 68 N CB -0.448 38.048 38.487 0.015 0.000 0.990 68 N HN 0.368 nan 8.380 nan 0.000 0.430 69 E N -1.199 119.009 120.200 0.014 0.000 2.489 69 E HA -0.008 4.342 4.350 0.000 0.000 0.193 69 E C -0.373 175.905 176.600 -0.537 0.000 1.057 69 E CA 0.150 56.398 56.400 -0.253 0.000 0.866 69 E CB 0.266 29.770 29.700 -0.326 0.000 0.916 69 E HN 0.400 nan 8.360 nan 0.000 0.500 70 Y N -0.626 119.699 120.300 0.041 0.000 2.624 70 Y HA 0.273 4.823 4.550 0.000 0.000 0.302 70 Y C 0.642 176.541 175.900 -0.001 0.000 0.939 70 Y CA -0.471 57.618 58.100 -0.019 0.000 1.116 70 Y CB 1.215 39.615 38.460 -0.100 0.000 1.173 70 Y HN -0.003 nan 8.280 nan 0.000 0.631 71 G N 1.601 110.449 108.800 0.079 0.000 2.356 71 G HA2 -0.381 3.579 3.960 0.000 0.000 0.296 71 G HA3 -0.381 3.579 3.960 0.000 0.000 0.296 71 G C 0.366 175.312 174.900 0.076 0.000 1.022 71 G CA 0.650 45.784 45.100 0.056 0.000 0.961 71 G HN 0.679 nan 8.290 nan 0.000 0.510 72 N N -2.070 116.686 118.700 0.093 0.000 2.725 72 N HA -0.189 4.551 4.740 0.000 0.000 0.249 72 N C 0.535 176.116 175.510 0.118 0.000 1.103 72 N CA 1.542 54.640 53.050 0.081 0.000 0.707 72 N CB -1.104 37.404 38.487 0.035 0.000 1.043 72 N HN 0.759 nan 8.380 nan 0.000 0.553 73 I N 1.147 121.839 120.570 0.205 0.000 2.452 73 I HA -0.010 4.160 4.170 0.000 0.000 0.287 73 I C 1.950 178.316 176.117 0.416 0.000 1.079 73 I CA 0.228 61.681 61.300 0.255 0.000 1.387 73 I CB 0.924 39.036 38.000 0.187 0.000 1.404 73 I HN 0.176 nan 8.210 nan 0.000 0.522 74 T N 0.846 115.571 114.554 0.285 0.000 3.044 74 T HA 0.139 4.489 4.350 0.000 0.000 0.255 74 T C 0.035 174.984 174.700 0.414 0.000 1.073 74 T CA 0.207 62.438 62.100 0.218 0.000 1.125 74 T CB -0.130 68.786 68.868 0.081 0.000 0.908 74 T HN 0.712 nan 8.240 nan 0.000 0.480 75 D N 0.150 120.830 120.400 0.466 0.000 2.653 75 D HA 0.543 5.183 4.640 0.000 0.000 0.258 75 D C -0.929 175.624 176.300 0.422 0.000 1.252 75 D CA -1.129 53.143 54.000 0.453 0.000 0.777 75 D CB 0.736 41.644 40.800 0.180 0.000 1.339 75 D HN 0.354 nan 8.370 nan 0.000 0.422 76 F N -2.250 117.805 119.950 0.175 0.000 2.685 76 F HA 0.848 5.376 4.527 0.000 0.000 0.315 76 F C -1.248 174.590 175.800 0.063 0.000 1.126 76 F CA -1.343 56.695 58.000 0.064 0.000 0.950 76 F CB 1.407 40.386 39.000 -0.035 0.000 1.360 76 F HN 0.218 nan 8.300 nan 0.000 0.469 77 R N 0.515 121.154 120.500 0.232 0.000 2.589 77 R HA 0.783 5.123 4.340 0.000 0.000 0.293 77 R C -1.043 175.406 176.300 0.249 0.000 0.963 77 R CA -0.671 55.496 56.100 0.111 0.000 0.905 77 R CB 1.915 32.269 30.300 0.090 0.000 1.144 77 R HN 0.918 nan 8.270 nan 0.000 0.459 78 T N -0.094 114.549 114.554 0.147 0.000 2.885 78 T HA 0.246 4.596 4.350 0.000 0.000 0.322 78 T C -1.027 173.711 174.700 0.063 0.000 1.387 78 T CA -0.582 61.633 62.100 0.192 0.000 1.041 78 T CB 1.216 70.330 68.868 0.410 0.000 1.287 78 T HN 0.521 nan 8.240 nan 0.000 0.491 79 S N 2.009 117.731 115.700 0.036 0.000 2.558 79 S HA 0.292 4.762 4.470 0.000 0.000 0.293 79 S C 1.675 176.225 174.600 -0.084 0.000 1.292 79 S CA 0.341 58.532 58.200 -0.015 0.000 1.063 79 S CB 0.203 63.391 63.200 -0.020 0.000 0.831 79 S HN 0.940 nan 8.310 nan 0.000 0.499 80 A N 4.733 127.480 122.820 -0.122 0.000 2.125 80 A HA 0.160 4.480 4.320 0.000 0.000 0.219 80 A C 2.269 179.727 177.584 -0.210 0.000 1.156 80 A CA 1.501 53.376 52.037 -0.270 0.000 0.671 80 A CB -1.042 17.639 19.000 -0.531 0.000 0.794 80 A HN 1.275 nan 8.150 nan 0.000 0.459 81 A N -0.221 122.515 122.820 -0.140 0.000 2.119 81 A HA -0.059 4.261 4.320 0.000 0.000 0.217 81 A C 1.470 178.969 177.584 -0.143 0.000 1.153 81 A CA 1.485 53.453 52.037 -0.115 0.000 0.692 81 A CB -0.328 18.627 19.000 -0.075 0.000 0.799 81 A HN 0.402 nan 8.150 nan 0.000 0.458 82 D N -0.261 120.015 120.400 -0.207 0.000 2.317 82 D HA 0.096 4.736 4.640 0.000 0.000 0.211 82 D C 0.819 176.863 176.300 -0.428 0.000 0.966 82 D CA 0.888 54.659 54.000 -0.381 0.000 0.876 82 D CB -0.023 40.448 40.800 -0.550 0.000 0.927 82 D HN 0.730 nan 8.370 nan 0.000 0.519 83 I N -4.822 115.624 120.570 -0.207 0.000 3.042 83 I HA 0.467 4.637 4.170 0.000 0.000 0.310 83 I C -0.609 175.588 176.117 0.132 0.000 1.117 83 I CA -1.564 59.732 61.300 -0.006 0.000 1.003 83 I CB 1.676 39.731 38.000 0.091 0.000 1.228 83 I HN -0.225 nan 8.210 nan 0.000 0.443 84 W N 3.879 125.248 121.300 0.115 0.000 2.170 84 W HA 0.487 5.148 4.660 0.000 0.000 0.342 84 W C -0.343 176.213 176.519 0.062 0.000 1.294 84 W CA 0.903 58.319 57.345 0.119 0.000 1.246 84 W CB 0.829 30.465 29.460 0.293 0.000 1.156 84 W HN 0.788 nan 8.180 nan 0.000 0.572 85 T N 4.371 118.370 114.554 -0.925 0.000 2.909 85 T HA 0.540 4.890 4.350 0.000 0.000 0.299 85 T C -2.674 170.926 174.700 -1.834 0.000 1.073 85 T CA -2.091 59.361 62.100 -1.081 0.000 0.999 85 T CB 1.689 70.229 68.868 -0.548 0.000 1.098 85 T HN 0.326 nan 8.240 nan 0.000 0.477 86 P HA 0.246 nan 4.420 nan 0.000 0.274 86 P C -0.397 176.662 177.300 -0.403 0.000 1.231 86 P CA -0.217 62.297 63.100 -0.975 0.000 0.790 86 P CB 0.570 31.962 31.700 -0.514 0.000 0.951 87 D N 2.192 122.526 120.400 -0.110 0.000 3.085 87 D HA 0.062 4.702 4.640 0.000 0.000 0.243 87 D C 0.260 176.664 176.300 0.174 0.000 1.232 87 D CA -0.307 53.726 54.000 0.055 0.000 0.913 87 D CB -0.581 40.325 40.800 0.178 0.000 1.108 87 D HN 0.072 nan 8.370 nan 0.000 0.468 88 I N 1.138 121.788 120.570 0.133 0.000 2.618 88 I HA 0.125 4.295 4.170 0.000 0.000 0.284 88 I C 0.552 176.835 176.117 0.277 0.000 1.146 88 I CA 0.291 61.721 61.300 0.218 0.000 1.425 88 I CB 0.244 38.342 38.000 0.164 0.000 1.383 88 I HN 0.031 nan 8.210 nan 0.000 0.562 89 T N 4.501 119.265 114.554 0.350 0.000 2.933 89 T HA 0.571 4.921 4.350 0.000 0.000 0.305 89 T C -0.127 174.695 174.700 0.205 0.000 1.092 89 T CA -0.647 61.640 62.100 0.312 0.000 1.008 89 T CB 1.964 71.030 68.868 0.329 0.000 1.102 89 T HN 0.696 nan 8.240 nan 0.000 0.469 90 A N 1.632 124.458 122.820 0.010 0.000 2.492 90 A HA 0.388 4.708 4.320 0.000 0.000 0.254 90 A C 0.354 177.943 177.584 0.009 0.000 1.091 90 A CA -0.053 51.705 52.037 -0.465 0.000 0.768 90 A CB -0.204 18.491 19.000 -0.509 0.000 1.028 90 A HN 0.877 nan 8.150 nan 0.000 0.498 91 Y N 1.593 121.808 120.300 -0.141 0.000 2.561 91 Y HA 0.013 4.563 4.550 0.000 0.000 0.291 91 Y C 1.622 177.550 175.900 0.048 0.000 1.141 91 Y CA 0.795 58.936 58.100 0.067 0.000 1.303 91 Y CB -0.154 38.340 38.460 0.056 0.000 1.015 91 Y HN 0.737 nan 8.280 nan 0.000 0.547 92 S N -1.743 114.031 115.700 0.124 0.000 2.941 92 S HA 0.219 4.689 4.470 0.000 0.000 0.248 92 S C 0.096 174.767 174.600 0.117 0.000 0.962 92 S CA -0.563 57.707 58.200 0.116 0.000 1.092 92 S CB -0.504 62.771 63.200 0.126 0.000 1.113 92 S HN 0.135 nan 8.310 nan 0.000 0.512 93 S N 1.278 117.025 115.700 0.079 0.000 2.603 93 S HA 0.447 4.917 4.470 0.000 0.000 0.268 93 S C 0.982 175.624 174.600 0.071 0.000 1.317 93 S CA 0.278 58.536 58.200 0.097 0.000 1.012 93 S CB 0.976 64.210 63.200 0.057 0.000 0.926 93 S HN 0.617 nan 8.310 nan 0.000 0.539 94 T N -1.461 113.134 114.554 0.068 0.000 3.044 94 T HA 0.393 4.743 4.350 0.000 0.000 0.260 94 T C 0.375 175.089 174.700 0.023 0.000 1.019 94 T CA -0.526 61.594 62.100 0.034 0.000 0.921 94 T CB -0.024 68.855 68.868 0.018 0.000 1.053 94 T HN 0.507 nan 8.240 nan 0.000 0.533 95 R N 1.404 121.924 120.500 0.033 0.000 2.740 95 R HA 0.560 4.900 4.340 0.000 0.000 0.273 95 R C -3.235 173.076 176.300 0.018 0.000 0.998 95 R CA -2.236 53.877 56.100 0.021 0.000 0.900 95 R CB 0.693 31.009 30.300 0.027 0.000 1.223 95 R HN 0.065 nan 8.270 nan 0.000 0.466 96 P HA 0.064 nan 4.420 nan 0.000 0.268 96 P C -0.124 177.187 177.300 0.019 0.000 1.204 96 P CA -0.313 62.785 63.100 -0.003 0.000 0.768 96 P CB 0.423 32.115 31.700 -0.013 0.000 0.842 97 V N 4.084 124.017 119.914 0.032 0.000 2.673 97 V HA -0.070 4.050 4.120 0.000 0.000 0.303 97 V C 0.824 176.932 176.094 0.023 0.000 1.046 97 V CA 0.515 62.846 62.300 0.052 0.000 1.126 97 V CB -0.189 31.687 31.823 0.088 0.000 0.934 97 V HN 0.512 nan 8.190 nan 0.000 0.487 98 Q N 3.082 122.888 119.800 0.009 0.000 2.278 98 Q HA 0.439 4.779 4.340 0.000 0.000 0.257 98 Q C -0.852 175.132 176.000 -0.027 0.000 0.928 98 Q CA -0.618 55.181 55.803 -0.007 0.000 0.932 98 Q CB 2.023 30.756 28.738 -0.009 0.000 1.221 98 Q HN 0.613 nan 8.270 nan 0.000 0.434 99 V N 4.979 124.882 119.914 -0.018 0.000 2.432 99 V HA 0.057 4.177 4.120 0.000 0.000 0.271 99 V C 0.925 176.997 176.094 -0.036 0.000 1.046 99 V CA 0.124 62.407 62.300 -0.029 0.000 0.945 99 V CB 0.681 32.503 31.823 -0.002 0.000 0.992 99 V HN 0.793 nan 8.190 nan 0.000 0.471 100 L N 3.651 124.841 121.223 -0.055 0.000 2.585 100 L HA 0.199 4.540 4.340 0.000 0.000 0.226 100 L C 0.898 177.740 176.870 -0.047 0.000 1.113 100 L CA 0.284 55.097 54.840 -0.046 0.000 0.876 100 L CB 0.193 42.226 42.059 -0.044 0.000 1.072 100 L HN 0.790 nan 8.230 nan 0.000 0.468 101 S N -1.592 114.073 115.700 -0.059 0.000 2.599 101 S HA 0.666 5.136 4.470 0.000 0.000 0.294 101 S C -2.752 171.829 174.600 -0.031 0.000 1.094 101 S CA -1.539 56.620 58.200 -0.068 0.000 0.931 101 S CB 1.578 64.698 63.200 -0.132 0.000 1.093 101 S HN -0.230 nan 8.310 nan 0.000 0.488 102 P HA 0.123 nan 4.420 nan 0.000 0.265 102 P C -0.701 176.640 177.300 0.068 0.000 1.187 102 P CA 0.005 63.116 63.100 0.018 0.000 0.766 102 P CB 0.215 31.921 31.700 0.010 0.000 0.820 103 Q N 2.725 122.593 119.800 0.114 0.000 2.844 103 Q HA 0.309 4.649 4.340 0.000 0.000 0.235 103 Q C -0.164 175.956 176.000 0.200 0.000 1.336 103 Q CA 0.320 56.269 55.803 0.244 0.000 1.026 103 Q CB -0.273 28.567 28.738 0.169 0.000 1.513 103 Q HN 0.477 nan 8.270 nan 0.000 0.577 104 I N 0.438 121.159 120.570 0.253 0.000 2.582 104 I HA 0.616 4.786 4.170 0.000 0.000 0.292 104 I C -0.450 175.788 176.117 0.203 0.000 1.066 104 I CA -1.020 60.367 61.300 0.144 0.000 1.053 104 I CB 2.141 40.190 38.000 0.081 0.000 1.241 104 I HN 0.243 nan 8.210 nan 0.000 0.421 105 A N 5.377 128.245 122.820 0.079 0.000 2.330 105 A HA 0.874 5.194 4.320 0.000 0.000 0.329 105 A C -0.941 176.607 177.584 -0.060 0.000 1.135 105 A CA -0.583 51.483 52.037 0.049 0.000 0.817 105 A CB 1.654 20.607 19.000 -0.079 0.000 1.269 105 A HN 0.407 nan 8.150 nan 0.000 0.469 106 V N 1.537 121.386 119.914 -0.109 0.000 2.398 106 V HA 0.457 4.577 4.120 0.000 0.000 0.286 106 V C -0.448 175.478 176.094 -0.280 0.000 1.026 106 V CA -0.420 61.777 62.300 -0.173 0.000 0.868 106 V CB 1.264 33.023 31.823 -0.107 0.000 0.982 106 V HN 0.609 nan 8.190 nan 0.000 0.443 107 V N 4.079 123.730 119.914 -0.438 0.000 2.459 107 V HA 0.536 4.656 4.120 0.000 0.000 0.295 107 V C 0.254 176.250 176.094 -0.164 0.000 1.029 107 V CA -0.276 61.777 62.300 -0.412 0.000 0.874 107 V CB 2.042 33.471 31.823 -0.657 0.000 0.985 107 V HN 0.932 nan 8.190 nan 0.000 0.438 108 T N 2.231 116.701 114.554 -0.140 0.000 2.918 108 T HA 0.307 4.657 4.350 0.000 0.000 0.286 108 T C 1.135 175.466 174.700 -0.615 0.000 1.026 108 T CA -0.094 61.897 62.100 -0.181 0.000 1.031 108 T CB 1.214 69.954 68.868 -0.214 0.000 1.046 108 T HN 0.994 nan 8.240 nan 0.000 0.479 109 H N 0.895 119.311 119.070 -1.090 0.000 2.460 109 H HA -0.114 4.442 4.556 0.000 0.000 0.297 109 H C 1.474 176.262 175.328 -0.899 0.000 1.103 109 H CA 1.947 56.864 56.048 -1.885 0.000 1.292 109 H CB -0.096 28.778 29.762 -1.480 0.000 1.376 109 H HN 0.561 nan 8.280 nan 0.000 0.531 110 D N -0.185 119.552 120.400 -1.104 0.000 2.363 110 D HA 0.034 4.674 4.640 0.000 0.000 0.226 110 D C 1.697 177.765 176.300 -0.387 0.000 1.020 110 D CA 0.729 54.322 54.000 -0.678 0.000 0.892 110 D CB -0.387 40.039 40.800 -0.623 0.000 0.900 110 D HN 0.709 nan 8.370 nan 0.000 0.531 111 G N -0.555 108.029 108.800 -0.359 0.000 2.176 111 G HA2 -0.237 3.723 3.960 0.000 0.000 0.232 111 G HA3 -0.237 3.723 3.960 0.000 0.000 0.232 111 G C 0.194 174.963 174.900 -0.219 0.000 0.986 111 G CA 0.110 45.092 45.100 -0.198 0.000 0.643 111 G HN 0.396 nan 8.290 nan 0.000 0.522 112 S N -0.282 115.252 115.700 -0.277 0.000 2.564 112 S HA 0.564 5.034 4.470 0.000 0.000 0.278 112 S C 0.391 174.760 174.600 -0.385 0.000 1.333 112 S CA -0.110 57.907 58.200 -0.305 0.000 1.048 112 S CB 2.106 65.147 63.200 -0.266 0.000 0.900 112 S HN 0.732 nan 8.310 nan 0.000 0.505 113 V N 4.271 123.817 119.914 -0.613 0.000 2.604 113 V HA 0.524 4.644 4.120 0.000 0.000 0.305 113 V C -0.308 175.352 176.094 -0.724 0.000 1.043 113 V CA -0.638 61.194 62.300 -0.779 0.000 0.888 113 V CB 1.701 32.740 31.823 -1.307 0.000 0.995 113 V HN 0.900 nan 8.190 nan 0.000 0.429 114 M N 5.553 124.895 119.600 -0.431 0.000 2.253 114 M HA 0.670 5.150 4.480 0.000 0.000 0.314 114 M C -2.181 174.093 176.300 -0.043 0.000 1.019 114 M CA -0.514 54.645 55.300 -0.236 0.000 0.932 114 M CB 1.598 34.106 32.600 -0.152 0.000 1.606 114 M HN 0.641 nan 8.290 nan 0.000 0.430 115 F N 6.936 126.806 119.950 -0.133 0.000 2.536 115 F HA 0.610 5.137 4.527 0.000 0.000 0.322 115 F C -1.689 174.107 175.800 -0.007 0.000 1.144 115 F CA -1.085 56.901 58.000 -0.023 0.000 0.924 115 F CB 1.278 40.362 39.000 0.140 0.000 1.181 115 F HN 0.512 nan 8.300 nan 0.000 0.438 116 I N 8.246 128.569 120.570 -0.412 0.000 2.833 116 I HA 0.250 4.420 4.170 0.000 0.000 0.286 116 I C -2.451 173.352 176.117 -0.523 0.000 1.287 116 I CA -1.588 59.468 61.300 -0.406 0.000 1.046 116 I CB 0.715 38.568 38.000 -0.245 0.000 1.612 116 I HN 0.308 nan 8.210 nan 0.000 0.585 117 P HA 0.236 nan 4.420 nan 0.000 0.275 117 P C -0.261 176.891 177.300 -0.246 0.000 1.227 117 P CA -0.097 62.706 63.100 -0.494 0.000 0.781 117 P CB 1.465 32.853 31.700 -0.520 0.000 0.906 118 A N 3.816 126.528 122.820 -0.180 0.000 2.331 118 A HA 0.440 4.760 4.320 0.000 0.000 0.283 118 A C -0.021 177.474 177.584 -0.148 0.000 1.142 118 A CA -0.232 51.776 52.037 -0.049 0.000 0.812 118 A CB 0.282 19.288 19.000 0.010 0.000 1.074 118 A HN 0.601 nan 8.150 nan 0.000 0.497 119 Q N 0.536 120.149 119.800 -0.311 0.000 2.416 119 Q HA 0.475 4.815 4.340 0.000 0.000 0.281 119 Q C -0.905 174.852 176.000 -0.405 0.000 1.067 119 Q CA -0.777 54.808 55.803 -0.363 0.000 0.809 119 Q CB 2.885 31.373 28.738 -0.416 0.000 1.418 119 Q HN 0.774 nan 8.270 nan 0.000 0.411 120 R N 1.719 122.108 120.500 -0.184 0.000 2.445 120 R HA 0.591 4.931 4.340 0.000 0.000 0.308 120 R C -1.702 174.609 176.300 0.019 0.000 0.961 120 R CA -0.644 55.407 56.100 -0.081 0.000 0.862 120 R CB 0.912 31.195 30.300 -0.028 0.000 1.144 120 R HN 0.541 nan 8.270 nan 0.000 0.447 121 L N 2.690 123.996 121.223 0.138 0.000 2.381 121 L HA 0.439 4.779 4.340 0.000 0.000 0.274 121 L C -1.315 175.725 176.870 0.282 0.000 0.988 121 L CA -0.008 54.978 54.840 0.244 0.000 0.824 121 L CB 2.377 44.691 42.059 0.426 0.000 1.263 121 L HN 0.500 nan 8.230 nan 0.000 0.410 122 S N 5.461 121.289 115.700 0.214 0.000 2.457 122 S HA 0.771 5.241 4.470 0.000 0.000 0.289 122 S C -0.698 174.058 174.600 0.259 0.000 1.163 122 S CA -0.339 57.973 58.200 0.187 0.000 1.078 122 S CB 0.398 63.645 63.200 0.078 0.000 0.987 122 S HN 0.533 nan 8.310 nan 0.000 0.482 123 F N 0.026 119.983 119.950 0.011 0.000 2.664 123 F HA 0.706 5.233 4.527 0.000 0.000 0.317 123 F C -0.917 174.881 175.800 -0.003 0.000 1.108 123 F CA -1.668 56.327 58.000 -0.008 0.000 0.957 123 F CB 1.049 40.028 39.000 -0.035 0.000 1.365 123 F HN 0.254 nan 8.300 nan 0.000 0.475 124 M N 2.834 122.402 119.600 -0.052 0.000 2.162 124 M HA 0.464 4.944 4.480 0.000 0.000 0.356 124 M C -0.877 175.290 176.300 -0.221 0.000 1.303 124 M CA -0.365 54.858 55.300 -0.129 0.000 1.116 124 M CB 1.043 33.647 32.600 0.007 0.000 1.632 124 M HN 0.775 nan 8.290 nan 0.000 0.469 125 c N 3.271 121.714 118.600 -0.261 0.000 3.135 125 c HA 0.230 4.800 4.570 0.000 0.000 0.428 125 c C -1.597 172.404 174.090 -0.147 0.000 0.972 125 c CA -0.988 55.209 56.329 -0.219 0.000 1.218 125 c CB 1.133 43.360 42.510 -0.471 0.000 1.595 125 c HN 0.936 nan 8.230 nan 0.000 0.576 126 D N 6.908 127.260 120.400 -0.081 0.000 2.380 126 D HA 0.400 5.040 4.640 0.000 0.000 0.230 126 D C -0.967 175.286 176.300 -0.078 0.000 1.154 126 D CA -1.847 52.112 54.000 -0.068 0.000 0.859 126 D CB 1.527 42.298 40.800 -0.048 0.000 1.045 126 D HN 0.551 nan 8.370 nan 0.000 0.495 127 P HA 0.003 nan 4.420 nan 0.000 0.245 127 P C 0.082 177.324 177.300 -0.095 0.000 1.206 127 P CA -0.102 62.939 63.100 -0.098 0.000 0.781 127 P CB -0.008 31.661 31.700 -0.051 0.000 0.994 128 T N 1.067 115.581 114.554 -0.066 0.000 2.750 128 T HA 0.247 4.597 4.350 0.000 0.000 0.277 128 T C 1.475 176.133 174.700 -0.070 0.000 0.996 128 T CA 1.794 63.863 62.100 -0.052 0.000 1.195 128 T CB -0.456 68.389 68.868 -0.039 0.000 0.963 128 T HN 0.419 nan 8.240 nan 0.000 0.516 129 G N 2.472 111.236 108.800 -0.060 0.000 2.231 129 G HA2 -0.270 3.690 3.960 0.000 0.000 0.206 129 G HA3 -0.270 3.690 3.960 0.000 0.000 0.206 129 G C 1.084 175.934 174.900 -0.082 0.000 0.996 129 G CA 0.111 45.170 45.100 -0.068 0.000 0.645 129 G HN 0.704 nan 8.290 nan 0.000 0.498 130 V N 2.403 122.258 119.914 -0.097 0.000 2.720 130 V HA -0.033 4.088 4.120 0.000 0.000 0.256 130 V C 2.055 178.159 176.094 0.016 0.000 1.082 130 V CA 2.759 65.000 62.300 -0.098 0.000 1.101 130 V CB -0.300 31.470 31.823 -0.088 0.000 0.693 130 V HN 0.648 nan 8.190 nan 0.000 0.479 131 D N 0.132 120.546 120.400 0.023 0.000 2.323 131 D HA 0.021 4.661 4.640 0.000 0.000 0.239 131 D C 0.832 177.139 176.300 0.012 0.000 1.129 131 D CA 0.695 54.715 54.000 0.033 0.000 0.865 131 D CB -0.008 40.811 40.800 0.031 0.000 0.913 131 D HN 0.636 nan 8.370 nan 0.000 0.517 132 S N -1.168 114.529 115.700 -0.004 0.000 2.798 132 S HA 0.332 4.803 4.470 0.000 0.000 0.312 132 S C 0.327 174.922 174.600 -0.007 0.000 1.122 132 S CA -0.894 57.300 58.200 -0.009 0.000 0.949 132 S CB 2.319 65.507 63.200 -0.020 0.000 1.235 132 S HN -0.071 nan 8.310 nan 0.000 0.552 133 E N 0.921 121.116 120.200 -0.008 0.000 2.563 133 E HA -0.036 4.314 4.350 0.000 0.000 0.260 133 E C 0.985 177.572 176.600 -0.021 0.000 1.391 133 E CA 0.851 57.245 56.400 -0.009 0.000 1.079 133 E CB 0.006 29.701 29.700 -0.008 0.000 0.984 133 E HN 0.941 nan 8.360 nan 0.000 0.563 134 E N -0.883 119.305 120.200 -0.021 0.000 3.995 134 E HA -0.386 3.964 4.350 0.000 0.000 0.268 134 E C 0.802 177.370 176.600 -0.054 0.000 0.683 134 E CA 1.829 58.211 56.400 -0.031 0.000 1.090 134 E CB -1.965 27.719 29.700 -0.028 0.000 1.600 134 E HN 0.855 nan 8.360 nan 0.000 0.413 135 G N 0.766 109.526 108.800 -0.065 0.000 2.581 135 G HA2 -0.309 3.651 3.960 0.000 0.000 0.291 135 G HA3 -0.309 3.651 3.960 0.000 0.000 0.291 135 G C 0.109 174.896 174.900 -0.187 0.000 1.277 135 G CA 2.036 47.062 45.100 -0.123 0.000 0.959 135 G HN 1.298 nan 8.290 nan 0.000 0.554 136 V N -0.748 118.960 119.914 -0.344 0.000 3.040 136 V HA 0.843 4.963 4.120 0.000 0.000 0.312 136 V C -0.084 175.795 176.094 -0.360 0.000 1.115 136 V CA 0.408 62.488 62.300 -0.367 0.000 0.998 136 V CB 2.313 33.855 31.823 -0.468 0.000 1.042 136 V HN 1.407 nan 8.190 nan 0.000 0.433 137 T N 3.457 117.905 114.554 -0.176 0.000 2.841 137 T HA 0.660 5.010 4.350 0.000 0.000 0.283 137 T C -1.019 173.709 174.700 0.047 0.000 1.000 137 T CA -0.293 61.788 62.100 -0.033 0.000 0.977 137 T CB 1.172 70.033 68.868 -0.011 0.000 0.979 137 T HN 0.843 nan 8.240 nan 0.000 0.446 138 c N 2.088 120.796 118.600 0.180 0.000 2.898 138 c HA 0.957 5.528 4.570 0.000 0.000 0.304 138 c C -0.286 173.938 174.090 0.222 0.000 1.237 138 c CA -0.596 55.875 56.329 0.237 0.000 1.529 138 c CB 1.309 44.044 42.510 0.374 0.000 2.021 138 c HN 1.092 nan 8.230 nan 0.000 0.474 139 A N 1.184 124.129 122.820 0.208 0.000 2.435 139 A HA 0.913 5.234 4.320 0.000 0.000 0.304 139 A C -1.390 176.224 177.584 0.050 0.000 1.064 139 A CA -0.502 51.584 52.037 0.081 0.000 0.727 139 A CB 1.657 20.688 19.000 0.051 0.000 1.284 139 A HN 1.409 nan 8.150 nan 0.000 0.415 140 V N 1.998 121.820 119.914 -0.153 0.000 2.777 140 V HA 0.512 4.632 4.120 0.000 0.000 0.306 140 V C -1.151 174.758 176.094 -0.307 0.000 1.112 140 V CA -0.759 61.367 62.300 -0.289 0.000 0.917 140 V CB 2.001 33.405 31.823 -0.697 0.000 1.018 140 V HN 0.917 nan 8.190 nan 0.000 0.426 141 K N 5.879 126.118 120.400 -0.268 0.000 2.172 141 K HA 0.562 4.882 4.320 0.000 0.000 0.276 141 K C -1.390 174.841 176.600 -0.615 0.000 1.013 141 K CA -0.087 56.037 56.287 -0.272 0.000 0.913 141 K CB 1.414 33.846 32.500 -0.113 0.000 1.055 141 K HN 0.540 nan 8.250 nan 0.000 0.461 142 F N 0.679 120.404 119.950 -0.374 0.000 2.458 142 F HA 0.518 5.045 4.527 0.000 0.000 0.336 142 F C 0.828 176.377 175.800 -0.417 0.000 1.114 142 F CA -0.334 57.453 58.000 -0.355 0.000 0.987 142 F CB 2.174 41.166 39.000 -0.012 0.000 1.130 142 F HN 0.615 nan 8.300 nan 0.000 0.458 143 G N 0.572 109.175 108.800 -0.328 0.000 2.682 143 G HA2 0.416 4.376 3.960 0.000 0.000 0.290 143 G HA3 0.416 4.376 3.960 0.000 0.000 0.290 143 G C -1.377 173.751 174.900 0.380 0.000 1.425 143 G CA -0.915 44.226 45.100 0.068 0.000 0.807 143 G HN 0.570 nan 8.290 nan 0.000 0.482 144 S N -0.558 115.383 115.700 0.401 0.000 2.560 144 S HA 0.037 4.507 4.470 0.000 0.000 0.284 144 S C 0.979 175.908 174.600 0.549 0.000 1.327 144 S CA -0.163 58.305 58.200 0.447 0.000 1.055 144 S CB 0.280 63.745 63.200 0.442 0.000 0.868 144 S HN 0.572 nan 8.310 nan 0.000 0.506 145 W N 4.102 125.565 121.300 0.272 0.000 2.481 145 W HA 0.007 4.667 4.660 0.000 0.000 0.293 145 W C 1.341 177.914 176.519 0.090 0.000 1.201 145 W CA 1.384 58.828 57.345 0.165 0.000 1.328 145 W CB -0.026 29.495 29.460 0.101 0.000 1.112 145 W HN 0.714 nan 8.180 nan 0.000 0.546 146 V N -3.001 117.011 119.914 0.164 0.000 3.477 146 V HA 0.259 4.379 4.120 0.000 0.000 0.297 146 V C -0.607 175.410 176.094 -0.129 0.000 1.433 146 V CA -0.194 62.065 62.300 -0.068 0.000 1.052 146 V CB -1.034 30.710 31.823 -0.131 0.000 0.895 146 V HN -0.025 nan 8.190 nan 0.000 0.438 147 Y N 2.398 122.798 120.300 0.168 0.000 2.330 147 Y HA 0.694 5.244 4.550 0.000 0.000 0.336 147 Y C 1.134 177.065 175.900 0.053 0.000 1.036 147 Y CA -0.099 58.071 58.100 0.117 0.000 1.125 147 Y CB 1.645 40.189 38.460 0.141 0.000 1.194 147 Y HN 0.283 nan 8.280 nan 0.000 0.469 148 S N 0.745 116.455 115.700 0.017 0.000 2.641 148 S HA 0.280 4.750 4.470 0.000 0.000 0.261 148 S C 1.486 175.967 174.600 -0.199 0.000 1.257 148 S CA -0.261 57.683 58.200 -0.428 0.000 0.983 148 S CB 0.914 63.724 63.200 -0.650 0.000 0.990 148 S HN 0.925 nan 8.310 nan 0.000 0.572 149 G N -0.581 108.001 108.800 -0.363 0.000 2.559 149 G HA2 -0.001 3.959 3.960 0.000 0.000 0.216 149 G HA3 -0.001 3.959 3.960 0.000 0.000 0.216 149 G C 0.644 175.521 174.900 -0.040 0.000 1.126 149 G CA 0.120 45.109 45.100 -0.185 0.000 0.778 149 G HN 0.580 nan 8.290 nan 0.000 0.543 150 F N 0.586 120.485 119.950 -0.086 0.000 2.367 150 F HA 0.203 4.730 4.527 0.000 0.000 0.298 150 F C 2.394 178.187 175.800 -0.012 0.000 1.094 150 F CA 0.522 58.496 58.000 -0.043 0.000 1.409 150 F CB 0.062 39.032 39.000 -0.050 0.000 1.064 150 F HN 0.186 nan 8.300 nan 0.000 0.528 151 E N -0.617 119.702 120.200 0.199 0.000 2.175 151 E HA 0.233 4.583 4.350 0.000 0.000 0.195 151 E C 0.221 176.839 176.600 0.031 0.000 0.934 151 E CA 0.532 57.013 56.400 0.135 0.000 0.870 151 E CB 0.660 30.525 29.700 0.276 0.000 0.838 151 E HN 0.070 nan 8.360 nan 0.000 0.474 152 I N 1.524 122.128 120.570 0.057 0.000 2.439 152 I HA 0.212 4.382 4.170 0.000 0.000 0.285 152 I C -1.111 175.044 176.117 0.064 0.000 1.021 152 I CA -0.852 60.468 61.300 0.032 0.000 1.091 152 I CB 1.706 39.731 38.000 0.042 0.000 1.242 152 I HN -0.069 nan 8.210 nan 0.000 0.439 153 D N 7.738 128.174 120.400 0.060 0.000 2.317 153 D HA 0.385 5.025 4.640 0.000 0.000 0.234 153 D C -0.573 175.771 176.300 0.073 0.000 1.112 153 D CA -0.116 53.922 54.000 0.064 0.000 0.840 153 D CB 1.056 41.892 40.800 0.061 0.000 1.078 153 D HN 0.319 nan 8.370 nan 0.000 0.486 154 L N 3.397 124.667 121.223 0.079 0.000 2.375 154 L HA 0.448 4.788 4.340 0.000 0.000 0.271 154 L C 0.572 177.483 176.870 0.069 0.000 1.107 154 L CA -0.328 54.562 54.840 0.083 0.000 0.806 154 L CB 1.033 43.150 42.059 0.096 0.000 1.146 154 L HN 0.306 nan 8.230 nan 0.000 0.447 155 K N 0.664 121.102 120.400 0.063 0.000 2.556 155 K HA 0.532 4.852 4.320 0.000 0.000 0.274 155 K C -1.255 175.369 176.600 0.040 0.000 0.966 155 K CA -0.531 55.787 56.287 0.051 0.000 0.865 155 K CB 2.439 34.968 32.500 0.048 0.000 1.444 155 K HN 0.709 nan 8.250 nan 0.000 0.433 156 T N -1.610 112.964 114.554 0.034 0.000 2.916 156 T HA 0.336 4.686 4.350 0.000 0.000 0.292 156 T C 0.107 174.818 174.700 0.019 0.000 1.055 156 T CA -0.758 61.356 62.100 0.024 0.000 1.009 156 T CB 1.471 70.360 68.868 0.036 0.000 1.118 156 T HN 0.444 nan 8.240 nan 0.000 0.497 157 D N 0.399 120.805 120.400 0.010 0.000 2.289 157 D HA 0.130 4.770 4.640 0.000 0.000 0.207 157 D C 0.718 177.026 176.300 0.012 0.000 0.966 157 D CA 1.008 55.013 54.000 0.009 0.000 0.868 157 D CB 0.599 41.401 40.800 0.002 0.000 0.943 157 D HN 0.706 nan 8.370 nan 0.000 0.514 158 T N -0.122 114.442 114.554 0.017 0.000 2.885 158 T HA 0.126 4.476 4.350 0.000 0.000 0.322 158 T C -0.778 173.938 174.700 0.027 0.000 1.387 158 T CA -0.708 61.404 62.100 0.019 0.000 1.041 158 T CB 1.791 70.669 68.868 0.017 0.000 1.287 158 T HN -0.180 nan 8.240 nan 0.000 0.491 159 D N 1.522 121.937 120.400 0.025 0.000 2.348 159 D HA 0.038 4.678 4.640 0.000 0.000 0.211 159 D C 0.289 176.604 176.300 0.025 0.000 0.998 159 D CA 0.155 54.172 54.000 0.028 0.000 0.873 159 D CB 0.176 40.989 40.800 0.022 0.000 0.925 159 D HN 0.335 nan 8.370 nan 0.000 0.524 160 Q N 1.325 121.138 119.800 0.022 0.000 2.307 160 Q HA 0.194 4.534 4.340 0.000 0.000 0.261 160 Q C -0.106 175.911 176.000 0.029 0.000 1.051 160 Q CA -0.288 55.527 55.803 0.019 0.000 0.911 160 Q CB 1.594 30.340 28.738 0.015 0.000 1.227 160 Q HN 0.060 nan 8.270 nan 0.000 0.418 161 V N 3.087 123.018 119.914 0.027 0.000 2.599 161 V HA -0.105 4.015 4.120 0.000 0.000 0.300 161 V C 0.687 176.802 176.094 0.034 0.000 1.034 161 V CA -0.099 62.226 62.300 0.043 0.000 1.115 161 V CB 0.557 32.389 31.823 0.014 0.000 0.934 161 V HN 0.623 nan 8.190 nan 0.000 0.485 162 D N 4.498 124.927 120.400 0.049 0.000 2.363 162 D HA 0.078 4.718 4.640 0.000 0.000 0.263 162 D C 0.478 176.805 176.300 0.044 0.000 1.258 162 D CA 0.371 54.397 54.000 0.044 0.000 0.907 162 D CB 0.650 41.480 40.800 0.051 0.000 1.107 162 D HN 0.478 nan 8.370 nan 0.000 0.495 163 L N 2.812 124.058 121.223 0.039 0.000 2.808 163 L HA 0.043 4.383 4.340 0.000 0.000 0.246 163 L C 2.013 178.934 176.870 0.086 0.000 1.153 163 L CA -0.082 54.791 54.840 0.055 0.000 0.956 163 L CB 0.089 42.148 42.059 -0.001 0.000 1.270 163 L HN 0.338 nan 8.230 nan 0.000 0.528 164 S N -2.077 113.663 115.700 0.066 0.000 2.507 164 S HA -0.044 4.426 4.470 0.000 0.000 0.235 164 S C 1.445 176.093 174.600 0.079 0.000 0.988 164 S CA 0.741 58.982 58.200 0.067 0.000 0.944 164 S CB -0.036 63.196 63.200 0.054 0.000 0.762 164 S HN 0.274 nan 8.310 nan 0.000 0.526 165 S N -0.052 115.696 115.700 0.080 0.000 2.650 165 S HA 0.322 4.792 4.470 0.000 0.000 0.240 165 S C -0.336 174.308 174.600 0.073 0.000 1.007 165 S CA -0.725 57.511 58.200 0.060 0.000 0.984 165 S CB -0.163 63.040 63.200 0.005 0.000 0.910 165 S HN 0.626 nan 8.310 nan 0.000 0.509 166 Y N 2.861 123.168 120.300 0.012 0.000 2.544 166 Y HA 0.110 4.661 4.550 0.000 0.000 0.330 166 Y C 0.132 176.092 175.900 0.100 0.000 1.136 166 Y CA -0.782 57.340 58.100 0.038 0.000 1.417 166 Y CB 0.075 38.549 38.460 0.025 0.000 1.229 166 Y HN 0.295 nan 8.280 nan 0.000 0.532 167 Y N 6.596 126.546 120.300 -0.582 0.000 2.834 167 Y HA 0.082 4.632 4.550 0.000 0.000 0.355 167 Y C 1.081 176.881 175.900 -0.166 0.000 1.287 167 Y CA -0.312 57.578 58.100 -0.350 0.000 1.647 167 Y CB 0.095 38.325 38.460 -0.385 0.000 1.221 167 Y HN 0.801 nan 8.280 nan 0.000 0.519 168 A N 3.694 126.397 122.820 -0.195 0.000 2.024 168 A HA -0.148 4.172 4.320 0.000 0.000 0.220 168 A C 1.876 179.207 177.584 -0.422 0.000 1.164 168 A CA 1.921 53.844 52.037 -0.190 0.000 0.643 168 A CB -0.365 18.585 19.000 -0.083 0.000 0.806 168 A HN 0.636 nan 8.150 nan 0.000 0.451 169 S N -0.382 114.676 115.700 -1.069 0.000 2.588 169 S HA 0.235 4.705 4.470 0.000 0.000 0.245 169 S C 0.539 174.622 174.600 -0.861 0.000 1.021 169 S CA 0.120 57.802 58.200 -0.863 0.000 1.006 169 S CB -0.108 62.714 63.200 -0.630 0.000 0.830 169 S HN 0.564 nan 8.310 nan 0.000 0.468 170 S N 1.687 116.958 115.700 -0.714 0.000 2.566 170 S HA 0.097 4.567 4.470 0.000 0.000 0.280 170 S C 1.386 175.940 174.600 -0.077 0.000 1.343 170 S CA -0.172 57.950 58.200 -0.131 0.000 1.036 170 S CB 0.441 63.658 63.200 0.028 0.000 0.866 170 S HN 0.199 nan 8.310 nan 0.000 0.526 171 K N 1.785 122.138 120.400 -0.079 0.000 2.362 171 K HA -0.015 4.305 4.320 0.000 0.000 0.200 171 K C -0.473 175.779 176.600 -0.579 0.000 1.046 171 K CA 1.018 57.083 56.287 -0.370 0.000 0.952 171 K CB -0.246 31.931 32.500 -0.538 0.000 0.753 171 K HN 0.655 nan 8.250 nan 0.000 0.466 172 Y N 1.352 121.747 120.300 0.158 0.000 2.376 172 Y HA 0.177 4.728 4.550 0.000 0.000 0.340 172 Y C 0.032 176.073 175.900 0.236 0.000 0.965 172 Y CA -1.493 56.736 58.100 0.216 0.000 1.078 172 Y CB 1.259 39.873 38.460 0.256 0.000 1.193 172 Y HN -0.015 nan 8.280 nan 0.000 0.452 173 E N 2.765 123.134 120.200 0.281 0.000 2.249 173 E HA 0.466 4.816 4.350 0.000 0.000 0.280 173 E C -0.896 175.751 176.600 0.078 0.000 1.016 173 E CA -0.794 55.696 56.400 0.150 0.000 0.830 173 E CB 1.423 31.174 29.700 0.084 0.000 1.081 173 E HN 0.353 nan 8.360 nan 0.000 0.395 174 I N 4.184 124.653 120.570 -0.168 0.000 2.396 174 I HA -0.004 4.166 4.170 0.000 0.000 0.289 174 I C 1.050 177.129 176.117 -0.063 0.000 1.056 174 I CA -0.106 61.091 61.300 -0.171 0.000 1.365 174 I CB 0.564 38.291 38.000 -0.456 0.000 1.407 174 I HN 0.812 nan 8.210 nan 0.000 0.509 175 L N 4.660 125.891 121.223 0.014 0.000 2.168 175 L HA 0.025 4.365 4.340 0.000 0.000 0.203 175 L C 0.719 177.584 176.870 -0.008 0.000 1.078 175 L CA 0.675 55.519 54.840 0.006 0.000 0.780 175 L CB -0.176 41.895 42.059 0.019 0.000 0.939 175 L HN 0.807 nan 8.230 nan 0.000 0.451 176 S N -1.326 114.373 115.700 -0.002 0.000 2.552 176 S HA 0.761 5.231 4.470 0.000 0.000 0.272 176 S C -1.084 173.510 174.600 -0.010 0.000 1.150 176 S CA -0.443 57.750 58.200 -0.011 0.000 0.849 176 S CB 2.237 65.436 63.200 -0.002 0.000 1.113 176 S HN 0.096 nan 8.310 nan 0.000 0.458 177 A N 1.662 124.468 122.820 -0.023 0.000 2.442 177 A HA 0.825 5.145 4.320 0.000 0.000 0.284 177 A C -0.206 177.364 177.584 -0.023 0.000 1.058 177 A CA -0.252 51.766 52.037 -0.032 0.000 0.738 177 A CB 1.010 19.976 19.000 -0.057 0.000 1.242 177 A HN 1.771 nan 8.150 nan 0.000 0.421 178 T N -0.040 114.500 114.554 -0.023 0.000 2.908 178 T HA 0.749 5.099 4.350 0.000 0.000 0.290 178 T C -0.685 174.005 174.700 -0.017 0.000 1.034 178 T CA -0.662 61.432 62.100 -0.010 0.000 1.010 178 T CB 1.596 70.464 68.868 -0.001 0.000 1.068 178 T HN 0.887 nan 8.240 nan 0.000 0.481 179 Q N 0.872 120.681 119.800 0.016 0.000 2.320 179 Q HA 0.592 4.932 4.340 0.000 0.000 0.268 179 Q C -1.464 174.567 176.000 0.051 0.000 1.023 179 Q CA -0.906 54.923 55.803 0.043 0.000 0.744 179 Q CB 1.568 30.386 28.738 0.133 0.000 1.246 179 Q HN 0.664 nan 8.270 nan 0.000 0.462 180 T N 1.623 116.204 114.554 0.045 0.000 2.841 180 T HA 0.400 4.750 4.350 0.000 0.000 0.285 180 T C -0.607 174.125 174.700 0.053 0.000 0.991 180 T CA -0.792 61.333 62.100 0.042 0.000 0.966 180 T CB 1.700 70.585 68.868 0.029 0.000 0.962 180 T HN 0.564 nan 8.240 nan 0.000 0.438 181 R N 2.592 123.124 120.500 0.053 0.000 2.347 181 R HA 0.241 4.581 4.340 0.000 0.000 0.304 181 R C -0.523 175.810 176.300 0.054 0.000 1.072 181 R CA -0.114 56.022 56.100 0.059 0.000 0.980 181 R CB 0.407 30.740 30.300 0.055 0.000 0.986 181 R HN 0.658 nan 8.270 nan 0.000 0.448 182 Q N 2.670 122.508 119.800 0.063 0.000 2.365 182 Q HA 0.408 4.748 4.340 0.000 0.000 0.269 182 Q C -1.121 174.920 176.000 0.069 0.000 1.061 182 Q CA -1.109 54.729 55.803 0.059 0.000 0.816 182 Q CB 2.931 31.703 28.738 0.057 0.000 1.325 182 Q HN 0.325 nan 8.270 nan 0.000 0.446 183 V N 1.985 121.935 119.914 0.061 0.000 2.394 183 V HA 0.293 4.413 4.120 0.000 0.000 0.282 183 V C -0.398 175.734 176.094 0.063 0.000 1.031 183 V CA -0.670 61.668 62.300 0.063 0.000 0.881 183 V CB 1.333 33.202 31.823 0.077 0.000 0.982 183 V HN 0.716 nan 8.190 nan 0.000 0.451 184 Q N 1.967 121.777 119.800 0.017 0.000 2.257 184 Q HA 0.585 4.925 4.340 0.000 0.000 0.262 184 Q C -1.150 174.741 176.000 -0.182 0.000 0.997 184 Q CA -0.531 55.203 55.803 -0.116 0.000 0.873 184 Q CB 1.894 30.448 28.738 -0.306 0.000 1.312 184 Q HN 0.829 nan 8.270 nan 0.000 0.450 185 H N -0.099 118.749 119.070 -0.369 0.000 2.737 185 H HA 0.602 5.158 4.556 0.000 0.000 0.358 185 H C -1.370 173.646 175.328 -0.520 0.000 1.187 185 H CA -0.383 55.501 56.048 -0.275 0.000 1.221 185 H CB 1.051 30.744 29.762 -0.116 0.000 1.799 185 H HN 0.476 nan 8.280 nan 0.000 0.568 186 Y N -0.912 119.467 120.300 0.132 0.000 2.479 186 Y HA 0.131 4.681 4.550 0.000 0.000 0.338 186 Y C 1.227 177.156 175.900 0.049 0.000 1.055 186 Y CA -0.732 57.398 58.100 0.050 0.000 1.023 186 Y CB 2.052 40.498 38.460 -0.023 0.000 1.287 186 Y HN 0.723 nan 8.280 nan 0.000 0.447 187 S N -0.779 115.031 115.700 0.184 0.000 2.392 187 S HA -0.306 4.164 4.470 0.000 0.000 0.232 187 S C 1.878 176.537 174.600 0.098 0.000 1.041 187 S CA 1.774 60.040 58.200 0.110 0.000 1.026 187 S CB -1.056 62.188 63.200 0.073 0.000 0.845 187 S HN 0.917 nan 8.310 nan 0.000 0.465 188 C N 0.102 119.459 119.300 0.094 0.000 2.437 188 C HA 0.346 4.806 4.460 0.000 0.000 0.283 188 C C 0.940 175.969 174.990 0.065 0.000 1.424 188 C CA -1.225 57.822 59.018 0.048 0.000 1.782 188 C CB -2.087 25.645 27.740 -0.013 0.000 1.833 188 C HN 0.597 nan 8.230 nan 0.000 0.532 189 C N 1.339 120.710 119.300 0.118 0.000 2.781 189 C HA 0.378 4.838 4.460 0.000 0.000 0.348 189 C C -0.898 174.175 174.990 0.138 0.000 1.051 189 C CA -0.619 58.482 59.018 0.139 0.000 1.347 189 C CB 1.131 28.989 27.740 0.196 0.000 1.846 189 C HN 0.343 nan 8.230 nan 0.000 0.473 190 P HA -0.137 nan 4.420 nan 0.000 0.216 190 P C 0.499 177.822 177.300 0.039 0.000 1.150 190 P CA 1.601 64.763 63.100 0.104 0.000 0.837 190 P CB 0.143 31.913 31.700 0.116 0.000 0.786 191 E N 1.663 121.827 120.200 -0.061 0.000 2.349 191 E HA 0.210 4.560 4.350 0.000 0.000 0.265 191 E C -2.449 173.791 176.600 -0.600 0.000 1.064 191 E CA -2.608 53.531 56.400 -0.434 0.000 0.886 191 E CB -0.206 29.229 29.700 -0.442 0.000 1.036 191 E HN 0.160 nan 8.360 nan 0.000 0.413 192 P HA 0.181 nan 4.420 nan 0.000 0.278 192 P C -1.234 175.662 177.300 -0.673 0.000 1.238 192 P CA -0.197 62.419 63.100 -0.806 0.000 0.794 192 P CB 0.219 31.520 31.700 -0.665 0.000 0.955 193 Y N 1.266 121.436 120.300 -0.217 0.000 2.377 193 Y HA 0.501 5.051 4.550 0.000 0.000 0.339 193 Y C 0.678 176.590 175.900 0.020 0.000 1.011 193 Y CA -0.641 57.445 58.100 -0.023 0.000 1.093 193 Y CB 1.643 40.182 38.460 0.131 0.000 1.201 193 Y HN 0.145 nan 8.280 nan 0.000 0.455 194 I N 3.604 124.289 120.570 0.191 0.000 2.530 194 I HA 0.430 4.600 4.170 0.000 0.000 0.297 194 I C -1.187 175.054 176.117 0.206 0.000 1.011 194 I CA -0.766 60.626 61.300 0.152 0.000 1.107 194 I CB 1.902 39.956 38.000 0.090 0.000 1.285 194 I HN 0.625 nan 8.210 nan 0.000 0.436 195 D N 3.967 124.462 120.400 0.157 0.000 2.579 195 D HA 0.536 5.176 4.640 0.000 0.000 0.257 195 D C -1.189 175.167 176.300 0.093 0.000 1.176 195 D CA -0.621 53.444 54.000 0.108 0.000 0.914 195 D CB 1.877 42.717 40.800 0.067 0.000 1.431 195 D HN 0.121 nan 8.370 nan 0.000 0.454 196 V N 1.043 121.017 119.914 0.100 0.000 2.378 196 V HA 0.388 4.508 4.120 0.000 0.000 0.288 196 V C -0.438 175.722 176.094 0.109 0.000 1.016 196 V CA -0.844 61.531 62.300 0.125 0.000 0.840 196 V CB 0.986 32.923 31.823 0.190 0.000 0.994 196 V HN 0.590 nan 8.190 nan 0.000 0.431 197 N N 4.186 122.921 118.700 0.058 0.000 2.415 197 N HA 0.253 4.994 4.740 0.000 0.000 0.246 197 N C -0.724 174.772 175.510 -0.023 0.000 1.078 197 N CA -0.369 52.689 53.050 0.014 0.000 0.942 197 N CB 0.979 39.476 38.487 0.017 0.000 1.140 197 N HN 0.607 nan 8.380 nan 0.000 0.501 198 L N 5.333 126.501 121.223 -0.091 0.000 2.342 198 L HA 0.385 4.725 4.340 0.000 0.000 0.285 198 L C -1.120 175.661 176.870 -0.148 0.000 1.095 198 L CA -0.224 54.487 54.840 -0.215 0.000 0.843 198 L CB 0.443 42.213 42.059 -0.482 0.000 1.201 198 L HN 0.235 nan 8.230 nan 0.000 0.445 199 V N 6.259 126.123 119.914 -0.084 0.000 2.357 199 V HA 0.485 4.605 4.120 0.000 0.000 0.284 199 V C -0.294 175.797 176.094 -0.005 0.000 1.018 199 V CA -0.598 61.688 62.300 -0.022 0.000 0.841 199 V CB 1.661 33.484 31.823 -0.001 0.000 0.991 199 V HN 0.480 nan 8.190 nan 0.000 0.437 200 V N 5.131 125.077 119.914 0.053 0.000 2.487 200 V HA 0.481 4.601 4.120 0.000 0.000 0.298 200 V C -0.119 176.111 176.094 0.226 0.000 1.028 200 V CA -0.893 61.469 62.300 0.103 0.000 0.860 200 V CB 1.925 33.795 31.823 0.078 0.000 0.991 200 V HN 0.817 nan 8.190 nan 0.000 0.427 201 K N 5.394 125.894 120.400 0.167 0.000 2.265 201 K HA 0.732 5.052 4.320 0.000 0.000 0.267 201 K C -1.292 175.437 176.600 0.214 0.000 0.994 201 K CA -0.410 55.956 56.287 0.132 0.000 0.860 201 K CB 1.177 33.700 32.500 0.038 0.000 1.099 201 K HN 0.635 nan 8.250 nan 0.000 0.448 202 F N 1.256 121.200 119.950 -0.010 0.000 2.662 202 F HA 0.629 5.156 4.527 0.000 0.000 0.312 202 F C -1.196 174.633 175.800 0.049 0.000 1.113 202 F CA -1.251 56.755 58.000 0.010 0.000 0.951 202 F CB 1.111 40.120 39.000 0.015 0.000 1.344 202 F HN 0.498 nan 8.300 nan 0.000 0.462 203 R N 0.228 120.863 120.500 0.225 0.000 2.781 203 R HA 0.526 4.866 4.340 0.000 0.000 0.269 203 R C -1.514 175.003 176.300 0.361 0.000 1.025 203 R CA -1.024 55.174 56.100 0.163 0.000 0.914 203 R CB 1.799 32.135 30.300 0.059 0.000 1.236 203 R HN 0.815 nan 8.270 nan 0.000 0.465 204 E N 1.227 121.593 120.200 0.277 0.000 2.392 204 E HA 0.186 4.536 4.350 0.000 0.000 0.259 204 E C -0.484 176.138 176.600 0.035 0.000 1.108 204 E CA 0.041 56.528 56.400 0.145 0.000 0.916 204 E CB 0.607 30.356 29.700 0.081 0.000 0.989 204 E HN 0.472 nan 8.360 nan 0.000 0.432 205 R N 0.000 120.459 120.500 -0.069 0.000 2.786 205 R HA 0.000 4.340 4.340 0.000 0.000 0.208 205 R CA 0.000 56.070 56.100 -0.050 0.000 0.921 205 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535