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 1pma_1_H DATA FIRST_RESID 13 DATA SEQUENCE TVFSPDGRLF QVEYAREAVK KGSTALGMKF ANGVLLISDK KVRSRLIEQN DATA SEQUENCE SIEKIQLIDD YVAAVTSGLV ADARVLVDFA RISAQQEKVT YGSLVNIENL DATA SEQUENCE VKRVADQMQQ YTQYGGVRPY GVSLIFAGID QIGPRLFDCD PAGTINEYKA DATA SEQUENCE TAIGSGKDAV VSFLEREYKE NLPEKEAVTL GIKALKSSLE EGEELKAPEI DATA SEQUENCE ASITVGNKYR IYDQEEVKKF L 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 13 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.601 174.700 -0.165 0.000 1.109 13 T CA 0.000 62.042 62.100 -0.096 0.000 1.349 13 T CB 0.000 68.802 68.868 -0.109 0.000 0.612 14 V N -0.642 119.171 119.914 -0.168 0.000 3.165 14 V HA 0.533 nan 4.120 nan 0.000 0.309 14 V C -1.504 174.455 176.094 -0.226 0.000 1.267 14 V CA -2.221 59.941 62.300 -0.231 0.000 1.067 14 V CB 2.570 34.349 31.823 -0.074 0.000 1.082 14 V HN -0.037 8.088 8.190 -0.108 0.000 0.451 15 F N 0.031 119.974 119.950 -0.012 0.000 2.427 15 F HA 0.376 nan 4.527 nan 0.000 0.352 15 F C 0.240 176.052 175.800 0.020 0.000 1.100 15 F CA -0.812 57.175 58.000 -0.021 0.000 1.191 15 F CB 0.834 39.816 39.000 -0.030 0.000 1.128 15 F HN -0.027 8.265 8.300 -0.014 0.000 0.533 16 S N 4.364 120.211 115.700 0.245 0.000 2.614 16 S HA 0.307 nan 4.470 nan 0.000 0.265 16 S C -0.542 174.154 174.600 0.160 0.000 1.303 16 S CA -1.338 57.008 58.200 0.242 0.000 1.000 16 S CB -0.325 63.050 63.200 0.291 0.000 0.935 16 S HN 0.585 8.964 8.310 0.200 0.051 0.551 17 P HA -0.107 nan 4.420 nan 0.000 0.223 17 P C -1.277 176.047 177.300 0.040 0.000 1.144 17 P CA 2.197 65.344 63.100 0.078 0.000 0.783 17 P CB -0.268 31.477 31.700 0.076 0.000 0.771 18 D N -5.619 114.810 120.400 0.047 0.000 2.349 18 D HA -0.086 nan 4.640 nan 0.000 0.214 18 D C 0.772 177.041 176.300 -0.052 0.000 1.063 18 D CA -0.473 53.527 54.000 0.000 0.000 0.847 18 D CB -0.890 39.922 40.800 0.018 0.000 0.933 18 D HN -0.435 7.921 8.370 0.087 0.066 0.513 19 G N 1.404 110.172 108.800 -0.053 0.000 2.204 19 G HA2 -0.494 nan 3.960 nan 0.000 0.244 19 G HA3 -0.494 nan 3.960 nan 0.000 0.244 19 G C -1.383 173.517 174.900 0.001 0.000 1.062 19 G CA 0.211 45.240 45.100 -0.119 0.000 0.798 19 G HN 0.207 8.306 8.290 -0.005 0.187 0.496 20 R N -2.002 118.494 120.500 -0.006 0.000 2.803 20 R HA 0.409 nan 4.340 nan 0.000 0.276 20 R C -1.584 174.604 176.300 -0.186 0.000 0.978 20 R CA -1.981 54.019 56.100 -0.167 0.000 0.939 20 R CB 3.234 33.229 30.300 -0.509 0.000 1.179 20 R HN 0.022 8.344 8.270 -0.009 -0.058 0.472 21 L N 2.897 123.991 121.223 -0.216 0.000 2.353 21 L HA 0.301 nan 4.340 nan 0.000 0.269 21 L C 0.359 177.063 176.870 -0.277 0.000 1.085 21 L CA -2.672 52.036 54.840 -0.220 0.000 0.938 21 L CB -2.053 39.892 42.059 -0.191 0.000 1.312 21 L HN 0.769 8.892 8.230 -0.179 0.000 0.429 22 F N 4.605 124.415 119.950 -0.234 0.000 2.154 22 F HA -0.534 nan 4.527 nan 0.000 0.301 22 F C 1.641 177.009 175.800 -0.721 0.000 1.087 22 F CA 4.838 62.541 58.000 -0.494 0.000 1.274 22 F CB -0.276 38.429 39.000 -0.491 0.000 1.009 22 F HN -0.205 8.022 8.300 -0.121 0.000 0.485 23 Q N -2.052 117.601 119.800 -0.244 0.000 2.096 23 Q HA -0.342 nan 4.340 nan 0.000 0.204 23 Q C 2.537 178.482 176.000 -0.092 0.000 0.982 23 Q CA 3.250 58.963 55.803 -0.150 0.000 0.850 23 Q CB -0.770 27.944 28.738 -0.040 0.000 0.901 23 Q HN 0.057 8.244 8.270 -0.126 0.008 0.422 24 V N 0.731 120.587 119.914 -0.096 0.000 2.490 24 V HA -0.358 nan 4.120 nan 0.000 0.250 24 V C 1.885 177.959 176.094 -0.034 0.000 1.061 24 V CA 3.266 65.540 62.300 -0.043 0.000 1.064 24 V CB -0.483 31.311 31.823 -0.048 0.000 0.670 24 V HN -0.400 7.714 8.190 -0.126 0.000 0.461 25 E N 0.628 120.766 120.200 -0.102 0.000 2.015 25 E HA -0.322 nan 4.350 nan 0.000 0.191 25 E C 2.533 179.203 176.600 0.118 0.000 0.991 25 E CA 3.217 59.596 56.400 -0.035 0.000 0.802 25 E CB -0.512 29.132 29.700 -0.093 0.000 0.759 25 E HN -0.312 7.827 8.360 -0.184 0.111 0.447 26 Y N -1.330 119.029 120.300 0.098 0.000 2.256 26 Y HA -0.327 nan 4.550 nan 0.000 0.288 26 Y C 2.223 178.151 175.900 0.047 0.000 1.155 26 Y CA 0.522 58.665 58.100 0.073 0.000 1.203 26 Y CB -1.533 36.968 38.460 0.069 0.000 0.980 26 Y HN 0.377 8.490 8.280 -0.278 0.000 0.530 27 A N -1.121 121.806 122.820 0.178 0.000 1.858 27 A HA -0.380 nan 4.320 nan 0.000 0.216 27 A C 2.076 179.713 177.584 0.089 0.000 1.190 27 A CA 2.861 54.963 52.037 0.108 0.000 0.617 27 A CB -0.837 18.207 19.000 0.074 0.000 0.827 27 A HN 0.064 8.208 8.150 0.140 0.090 0.443 28 R N -2.108 118.441 120.500 0.082 0.000 2.119 28 R HA -0.455 nan 4.340 nan 0.000 0.246 28 R C 2.639 178.980 176.300 0.068 0.000 1.146 28 R CA 3.445 59.584 56.100 0.064 0.000 0.962 28 R CB -0.418 29.917 30.300 0.058 0.000 0.863 28 R HN -0.452 7.796 8.270 0.079 0.070 0.442 29 E N -1.634 118.624 120.200 0.098 0.000 2.070 29 E HA -0.328 nan 4.350 nan 0.000 0.197 29 E C 2.046 178.677 176.600 0.051 0.000 1.004 29 E CA 2.765 59.213 56.400 0.080 0.000 0.805 29 E CB -0.808 28.951 29.700 0.098 0.000 0.744 29 E HN -0.481 7.868 8.360 0.133 0.091 0.451 30 A N -2.295 120.558 122.820 0.054 0.000 1.948 30 A HA -0.173 nan 4.320 nan 0.000 0.220 30 A C 2.291 179.889 177.584 0.023 0.000 1.177 30 A CA 2.774 54.832 52.037 0.034 0.000 0.636 30 A CB -0.686 18.336 19.000 0.037 0.000 0.815 30 A HN -0.256 7.863 8.150 0.075 0.076 0.449 31 V N -4.880 115.049 119.914 0.026 0.000 2.809 31 V HA -0.150 nan 4.120 nan 0.000 0.256 31 V C 1.326 177.423 176.094 0.005 0.000 1.080 31 V CA 2.619 64.925 62.300 0.011 0.000 1.102 31 V CB -0.484 31.344 31.823 0.009 0.000 0.705 31 V HN -0.521 7.576 8.190 0.037 0.114 0.475 32 K N 0.179 120.587 120.400 0.014 0.000 2.211 32 K HA -0.297 nan 4.320 nan 0.000 0.203 32 K C 1.935 178.538 176.600 0.006 0.000 1.050 32 K CA 3.205 59.499 56.287 0.011 0.000 0.945 32 K CB -0.284 32.228 32.500 0.021 0.000 0.732 32 K HN -0.380 7.756 8.250 0.024 0.128 0.451 33 K N -3.319 117.085 120.400 0.007 0.000 2.458 33 K HA -0.085 nan 4.320 nan 0.000 0.194 33 K C 0.380 176.978 176.600 -0.003 0.000 1.024 33 K CA -0.323 55.966 56.287 0.002 0.000 1.108 33 K CB -0.322 32.180 32.500 0.004 0.000 0.846 33 K HN -0.739 7.494 8.250 0.011 0.024 0.518 34 G N -0.017 108.779 108.800 -0.007 0.000 2.580 34 G HA2 0.081 nan 3.960 nan 0.000 0.278 34 G HA3 0.081 nan 3.960 nan 0.000 0.278 34 G C -1.586 173.303 174.900 -0.019 0.000 1.212 34 G CA -1.892 43.200 45.100 -0.013 0.000 0.939 34 G HN -0.685 7.403 8.290 -0.005 0.199 0.513 35 S N -1.996 113.690 115.700 -0.023 0.000 2.587 35 S HA -0.087 nan 4.470 nan 0.000 0.260 35 S C -0.087 174.492 174.600 -0.035 0.000 1.353 35 S CA 0.426 58.609 58.200 -0.027 0.000 0.995 35 S CB 0.866 64.049 63.200 -0.030 0.000 0.912 35 S HN 0.156 8.452 8.310 -0.023 0.000 0.568 36 T N 2.406 116.937 114.554 -0.038 0.000 2.829 36 T HA 0.545 nan 4.350 nan 0.000 0.282 36 T C -2.123 172.541 174.700 -0.060 0.000 0.990 36 T CA -0.835 61.237 62.100 -0.047 0.000 1.028 36 T CB 1.185 70.030 68.868 -0.039 0.000 0.951 36 T HN 0.238 8.458 8.240 -0.034 0.000 0.460 37 A N 5.980 128.756 122.820 -0.074 0.000 2.609 37 A HA 1.206 nan 4.320 nan 0.000 0.291 37 A C -3.152 174.371 177.584 -0.102 0.000 1.096 37 A CA -0.977 51.008 52.037 -0.086 0.000 0.684 37 A CB 3.430 22.378 19.000 -0.086 0.000 1.282 37 A HN 0.808 8.913 8.150 -0.075 0.000 0.412 38 L N -6.010 115.149 121.223 -0.107 0.000 2.765 38 L HA 0.991 nan 4.340 nan 0.000 0.263 38 L C -2.021 174.789 176.870 -0.100 0.000 1.068 38 L CA -1.480 53.289 54.840 -0.118 0.000 0.903 38 L CB 3.319 45.305 42.059 -0.121 0.000 1.512 38 L HN 1.107 9.170 8.230 -0.100 0.107 0.404 39 G N -4.447 104.294 108.800 -0.098 0.000 2.673 39 G HA2 0.787 nan 3.960 nan 0.000 0.292 39 G HA3 0.787 nan 3.960 nan 0.000 0.292 39 G C -3.322 171.546 174.900 -0.052 0.000 1.450 39 G CA 0.412 45.481 45.100 -0.051 0.000 0.837 39 G HN 0.316 8.529 8.290 -0.128 0.000 0.505 40 M N -3.830 115.779 119.600 0.016 0.000 2.413 40 M HA 0.659 nan 4.480 nan 0.000 0.287 40 M C -1.950 174.420 176.300 0.116 0.000 1.186 40 M CA -0.408 54.911 55.300 0.031 0.000 0.927 40 M CB 4.157 36.808 32.600 0.085 0.000 1.715 40 M HN -0.066 8.258 8.290 0.057 0.000 0.478 41 K N 0.511 120.956 120.400 0.075 0.000 2.270 41 K HA 0.547 nan 4.320 nan 0.000 0.276 41 K C -0.456 176.274 176.600 0.217 0.000 1.023 41 K CA 1.323 57.627 56.287 0.029 0.000 0.955 41 K CB 0.882 33.392 32.500 0.016 0.000 0.975 41 K HN 0.367 8.631 8.250 0.024 0.000 0.471 42 F N -1.099 118.910 119.950 0.098 0.000 3.231 42 F HA 0.692 nan 4.527 nan 0.000 0.338 42 F C 0.133 175.962 175.800 0.049 0.000 1.331 42 F CA -2.393 55.657 58.000 0.082 0.000 1.035 42 F CB 0.559 39.595 39.000 0.060 0.000 1.578 42 F HN 0.516 8.545 8.300 -0.451 0.000 0.500 43 A N 1.586 124.798 122.820 0.653 0.000 1.906 43 A HA -0.450 nan 4.320 nan 0.000 0.236 43 A C 0.436 178.123 177.584 0.172 0.000 1.793 43 A CA 2.888 55.149 52.037 0.374 0.000 0.813 43 A CB -0.676 18.567 19.000 0.405 0.000 0.841 43 A HN 0.339 8.916 8.150 0.711 0.000 0.491 44 N N -1.576 117.200 118.700 0.127 0.000 2.547 44 N HA 0.169 nan 4.740 nan 0.000 0.285 44 N C -1.759 173.642 175.510 -0.181 0.000 1.600 44 N CA -1.138 51.900 53.050 -0.019 0.000 0.872 44 N CB 0.922 39.435 38.487 0.044 0.000 1.412 44 N HN 0.101 8.672 8.380 0.318 0.000 0.489 45 G N -1.863 106.593 108.800 -0.573 0.000 2.494 45 G HA2 0.591 nan 3.960 nan 0.000 0.308 45 G HA3 0.591 nan 3.960 nan 0.000 0.308 45 G C -3.833 170.343 174.900 -1.206 0.000 1.263 45 G CA 0.513 45.168 45.100 -0.741 0.000 0.840 45 G HN -0.960 6.886 8.290 -0.741 0.000 0.479 46 V N -1.405 117.999 119.914 -0.849 0.000 3.012 46 V HA 1.008 nan 4.120 nan 0.000 0.307 46 V C -2.367 173.673 176.094 -0.089 0.000 1.166 46 V CA -2.130 59.883 62.300 -0.479 0.000 0.974 46 V CB 3.840 35.551 31.823 -0.187 0.000 1.040 46 V HN 0.448 8.274 8.190 -0.608 0.000 0.428 47 L N 1.753 123.073 121.223 0.161 0.000 2.279 47 L HA 1.222 nan 4.340 nan 0.000 0.262 47 L C -2.406 174.527 176.870 0.106 0.000 1.019 47 L CA -2.044 52.913 54.840 0.196 0.000 0.823 47 L CB 3.435 45.624 42.059 0.217 0.000 1.358 47 L HN -0.090 8.240 8.230 0.167 0.000 0.432 48 L N -1.116 120.148 121.223 0.068 0.000 2.401 48 L HA 0.961 nan 4.340 nan 0.000 0.266 48 L C -2.358 174.469 176.870 -0.072 0.000 0.991 48 L CA -0.772 54.075 54.840 0.012 0.000 0.818 48 L CB 4.842 46.930 42.059 0.049 0.000 1.321 48 L HN 0.899 9.059 8.230 0.066 0.109 0.413 49 I N 4.284 124.799 120.570 -0.092 0.000 2.649 49 I HA 0.707 nan 4.170 nan 0.000 0.289 49 I C -3.284 172.772 176.117 -0.101 0.000 1.222 49 I CA -1.390 59.836 61.300 -0.124 0.000 1.046 49 I CB 4.104 42.006 38.000 -0.163 0.000 1.272 49 I HN 1.042 9.205 8.210 -0.079 0.000 0.425 50 S N 7.253 122.899 115.700 -0.090 0.000 2.599 50 S HA 0.654 nan 4.470 nan 0.000 0.294 50 S C -2.230 172.331 174.600 -0.064 0.000 1.094 50 S CA -1.980 56.175 58.200 -0.075 0.000 0.931 50 S CB 2.710 65.871 63.200 -0.067 0.000 1.093 50 S HN 0.931 9.186 8.310 -0.092 0.000 0.488 51 D N 3.203 123.571 120.400 -0.055 0.000 2.339 51 D HA 0.155 nan 4.640 nan 0.000 0.241 51 D C -1.440 174.840 176.300 -0.033 0.000 1.183 51 D CA -1.043 52.932 54.000 -0.042 0.000 0.859 51 D CB 0.970 41.747 40.800 -0.038 0.000 1.067 51 D HN 0.345 8.682 8.370 -0.056 0.000 0.484 52 K N 6.881 127.265 120.400 -0.027 0.000 2.206 52 K HA 0.063 nan 4.320 nan 0.000 0.268 52 K C -1.346 175.247 176.600 -0.013 0.000 1.111 52 K CA -0.846 55.429 56.287 -0.020 0.000 0.955 52 K CB 0.006 32.496 32.500 -0.016 0.000 1.406 52 K HN -0.312 7.921 8.250 -0.028 0.000 0.427 53 K N 4.965 125.357 120.400 -0.013 0.000 2.267 53 K HA 0.115 nan 4.320 nan 0.000 0.282 53 K C -1.060 175.536 176.600 -0.007 0.000 1.078 53 K CA -0.540 55.742 56.287 -0.009 0.000 0.903 53 K CB 0.896 33.390 32.500 -0.010 0.000 1.111 53 K HN -0.310 7.930 8.250 -0.016 0.000 0.475 54 V N 4.041 123.953 119.914 -0.004 0.000 2.732 54 V HA 0.213 nan 4.120 nan 0.000 0.310 54 V C -0.988 175.105 176.094 -0.001 0.000 1.053 54 V CA -0.953 61.346 62.300 -0.002 0.000 0.957 54 V CB 1.302 33.125 31.823 -0.000 0.000 1.018 54 V HN 0.274 8.463 8.190 -0.003 0.000 0.452 55 R N 3.627 124.126 120.500 -0.001 0.000 1.776 55 R HA 0.195 nan 4.340 nan 0.000 0.146 55 R C -0.202 176.098 176.300 0.000 0.000 2.057 55 R CA 0.326 56.425 56.100 -0.001 0.000 1.641 55 R CB 0.565 30.864 30.300 -0.001 0.000 1.256 55 R HN 0.162 8.431 8.270 -0.001 0.000 0.478 56 S N -1.060 114.640 115.700 0.000 0.000 2.584 56 S HA 0.141 nan 4.470 nan 0.000 0.270 56 S C 1.771 176.372 174.600 0.002 0.000 1.346 56 S CA -0.404 57.797 58.200 0.001 0.000 1.018 56 S CB 0.671 63.872 63.200 0.001 0.000 0.899 56 S HN -0.067 8.243 8.310 -0.000 0.000 0.542 57 R N 2.636 123.137 120.500 0.002 0.000 2.115 57 R HA -0.144 nan 4.340 nan 0.000 0.226 57 R C 0.897 177.198 176.300 0.002 0.000 1.100 57 R CA 1.915 58.017 56.100 0.003 0.000 0.980 57 R CB -0.164 30.138 30.300 0.003 0.000 0.875 57 R HN 0.553 8.824 8.270 0.002 0.000 0.445 58 L N -2.661 118.563 121.223 0.002 0.000 2.633 58 L HA -0.157 nan 4.340 nan 0.000 0.235 58 L C 0.129 177.000 176.870 0.002 0.000 1.163 58 L CA 0.625 55.466 54.840 0.002 0.000 0.859 58 L CB -0.612 41.447 42.059 0.001 0.000 0.973 58 L HN -0.365 7.832 8.230 0.002 0.034 0.451 59 I N -1.303 119.268 120.570 0.002 0.000 2.532 59 I HA -0.046 nan 4.170 nan 0.000 0.292 59 I C 1.064 177.182 176.117 0.002 0.000 1.014 59 I CA -1.155 60.146 61.300 0.001 0.000 1.340 59 I CB 0.166 38.167 38.000 0.001 0.000 1.422 59 I HN -0.944 7.190 8.210 0.002 0.077 0.528 60 E N 7.384 127.585 120.200 0.002 0.000 2.594 60 E HA -0.011 nan 4.350 nan 0.000 0.300 60 E C -0.210 176.392 176.600 0.003 0.000 1.568 60 E CA -0.958 55.444 56.400 0.003 0.000 1.811 60 E CB -1.988 27.714 29.700 0.003 0.000 1.458 60 E HN 0.457 8.818 8.360 0.002 0.000 0.470 61 Q N 1.113 120.915 119.800 0.003 0.000 2.478 61 Q HA -0.654 nan 4.340 nan 0.000 0.462 61 Q C 0.743 176.745 176.000 0.004 0.000 0.601 61 Q CA 2.264 58.069 55.803 0.004 0.000 0.953 61 Q CB -2.246 26.496 28.738 0.007 0.000 2.612 61 Q HN 0.100 8.276 8.270 0.003 0.096 1.022 62 N N 0.719 119.422 118.700 0.006 0.000 2.165 62 N HA -0.439 nan 4.740 nan 0.000 0.198 62 N C 2.097 177.609 175.510 0.002 0.000 0.999 62 N CA 2.728 55.781 53.050 0.006 0.000 0.893 62 N CB -0.434 38.058 38.487 0.009 0.000 1.025 62 N HN 0.265 8.650 8.380 0.008 0.000 0.456 63 S N 0.341 116.042 115.700 0.002 0.000 2.441 63 S HA -0.313 nan 4.470 nan 0.000 0.242 63 S C 1.222 175.821 174.600 -0.002 0.000 1.018 63 S CA 2.903 61.104 58.200 0.000 0.000 0.988 63 S CB 0.014 63.215 63.200 0.001 0.000 0.778 63 S HN -0.247 8.031 8.310 0.003 0.034 0.498 64 I N 1.152 121.720 120.570 -0.003 0.000 2.664 64 I HA -0.027 nan 4.170 nan 0.000 0.291 64 I C -2.172 173.939 176.117 -0.010 0.000 1.120 64 I CA -1.581 59.715 61.300 -0.006 0.000 1.503 64 I CB -0.440 37.556 38.000 -0.006 0.000 1.506 64 I HN -0.318 7.841 8.210 -0.002 0.050 0.621 65 E N 3.187 123.380 120.200 -0.011 0.000 2.324 65 E HA -0.112 nan 4.350 nan 0.000 0.271 65 E C -0.893 175.692 176.600 -0.025 0.000 1.028 65 E CA 0.218 56.608 56.400 -0.017 0.000 0.890 65 E CB 0.109 29.799 29.700 -0.017 0.000 1.004 65 E HN -0.567 7.712 8.360 -0.009 0.075 0.431 66 K N 3.490 123.870 120.400 -0.032 0.000 2.276 66 K HA 0.069 nan 4.320 nan 0.000 0.198 66 K C 0.258 176.825 176.600 -0.055 0.000 1.052 66 K CA 0.809 57.071 56.287 -0.042 0.000 0.984 66 K CB 1.410 33.885 32.500 -0.043 0.000 0.836 66 K HN 0.200 8.962 8.250 -0.030 -0.530 0.490 67 I N 0.253 120.789 120.570 -0.057 0.000 2.312 67 I HA -0.056 nan 4.170 nan 0.000 0.291 67 I C -0.839 175.229 176.117 -0.082 0.000 1.031 67 I CA -0.059 61.196 61.300 -0.076 0.000 1.293 67 I CB -0.186 37.770 38.000 -0.073 0.000 1.403 67 I HN -0.329 8.227 8.210 -0.048 -0.375 0.484 68 Q N 7.539 127.286 119.800 -0.089 0.000 2.353 68 Q HA 0.380 nan 4.340 nan 0.000 0.268 68 Q C -1.535 174.402 176.000 -0.106 0.000 1.045 68 Q CA -2.064 53.691 55.803 -0.079 0.000 0.811 68 Q CB 3.736 32.448 28.738 -0.042 0.000 1.305 68 Q HN 0.695 8.910 8.270 -0.091 0.000 0.447 69 L N 2.700 123.856 121.223 -0.112 0.000 2.326 69 L HA 0.293 nan 4.340 nan 0.000 0.278 69 L C 0.083 176.925 176.870 -0.047 0.000 1.092 69 L CA 0.202 54.964 54.840 -0.130 0.000 0.810 69 L CB 0.774 42.758 42.059 -0.124 0.000 1.153 69 L HN 0.628 8.806 8.230 -0.087 0.000 0.439 70 I N 2.016 122.575 120.570 -0.020 0.000 3.708 70 I HA -0.034 nan 4.170 nan 0.000 0.302 70 I C -0.223 175.903 176.117 0.014 0.000 1.255 70 I CA 0.876 62.184 61.300 0.013 0.000 1.362 70 I CB 1.024 39.046 38.000 0.037 0.000 1.100 70 I HN 0.779 8.967 8.210 -0.037 0.000 0.434 71 D N -1.895 118.523 120.400 0.030 0.000 2.783 71 D HA 0.031 nan 4.640 nan 0.000 0.253 71 D C -1.536 174.828 176.300 0.107 0.000 1.206 71 D CA -0.200 53.845 54.000 0.076 0.000 0.740 71 D CB 2.017 42.878 40.800 0.102 0.000 1.313 71 D HN -0.680 7.697 8.370 0.013 0.000 0.427 72 D N 1.409 121.883 120.400 0.122 0.000 2.254 72 D HA -0.329 nan 4.640 nan 0.000 0.201 72 D C 1.125 177.392 176.300 -0.055 0.000 0.998 72 D CA 3.216 57.221 54.000 0.009 0.000 0.885 72 D CB -0.056 40.700 40.800 -0.073 0.000 0.915 72 D HN 0.467 8.917 8.370 0.133 0.000 0.460 73 Y N -5.586 114.821 120.300 0.179 0.000 2.481 73 Y HA 0.131 nan 4.550 nan 0.000 0.247 73 Y C -1.434 174.657 175.900 0.318 0.000 1.151 73 Y CA -0.897 57.340 58.100 0.228 0.000 1.238 73 Y CB -0.016 38.506 38.460 0.102 0.000 1.179 73 Y HN -0.606 8.253 8.280 0.450 -0.309 0.524 74 V N -1.899 118.238 119.914 0.371 0.000 2.777 74 V HA 0.688 nan 4.120 nan 0.000 0.306 74 V C -2.773 173.357 176.094 0.059 0.000 1.112 74 V CA -1.730 60.741 62.300 0.286 0.000 0.917 74 V CB 3.664 35.595 31.823 0.181 0.000 1.018 74 V HN -0.004 8.232 8.190 0.263 0.113 0.426 75 A N 6.851 129.665 122.820 -0.010 0.000 2.483 75 A HA 1.168 nan 4.320 nan 0.000 0.286 75 A C -2.877 174.747 177.584 0.066 0.000 1.207 75 A CA -2.291 49.660 52.037 -0.143 0.000 0.764 75 A CB 4.101 22.761 19.000 -0.566 0.000 1.341 75 A HN 0.809 9.059 8.150 0.168 0.000 0.428 76 A N -3.105 119.710 122.820 -0.008 0.000 2.574 76 A HA 0.882 nan 4.320 nan 0.000 0.297 76 A C -2.962 174.543 177.584 -0.132 0.000 1.062 76 A CA -0.749 51.239 52.037 -0.082 0.000 0.686 76 A CB 3.632 22.547 19.000 -0.140 0.000 1.285 76 A HN 0.613 8.724 8.150 -0.066 0.000 0.403 77 V N 1.181 120.991 119.914 -0.175 0.000 2.735 77 V HA 0.801 nan 4.120 nan 0.000 0.310 77 V C -2.507 173.484 176.094 -0.171 0.000 1.061 77 V CA -1.895 60.322 62.300 -0.138 0.000 0.913 77 V CB 3.867 35.624 31.823 -0.110 0.000 1.005 77 V HN 0.218 8.272 8.190 -0.228 0.000 0.428 78 T N 8.278 122.755 114.554 -0.129 0.000 2.901 78 T HA 0.757 nan 4.350 nan 0.000 0.293 78 T C -2.011 172.638 174.700 -0.083 0.000 1.084 78 T CA -1.669 60.357 62.100 -0.122 0.000 1.008 78 T CB 1.824 70.627 68.868 -0.107 0.000 1.170 78 T HN 0.102 8.281 8.240 -0.101 0.000 0.509 79 S N 2.007 117.664 115.700 -0.071 0.000 2.533 79 S HA 0.410 nan 4.470 nan 0.000 0.271 79 S C -1.487 173.095 174.600 -0.029 0.000 1.143 79 S CA 0.051 58.222 58.200 -0.047 0.000 0.891 79 S CB 1.946 65.116 63.200 -0.050 0.000 1.105 79 S HN 0.881 9.143 8.310 -0.080 0.000 0.468 80 G N 3.882 112.672 108.800 -0.016 0.000 2.225 80 G HA2 -0.104 nan 3.960 nan 0.000 0.203 80 G HA3 -0.104 nan 3.960 nan 0.000 0.203 80 G C -2.214 172.688 174.900 0.002 0.000 1.335 80 G CA -0.289 44.810 45.100 -0.002 0.000 1.183 80 G HN 0.047 8.326 8.290 -0.018 0.000 0.488 81 L N 3.371 124.600 121.223 0.011 0.000 2.500 81 L HA 0.072 nan 4.340 nan 0.000 0.272 81 L C 1.330 178.206 176.870 0.011 0.000 1.149 81 L CA 0.212 55.059 54.840 0.011 0.000 0.897 81 L CB -1.404 40.663 42.059 0.014 0.000 1.178 81 L HN 0.275 8.515 8.230 0.018 0.000 0.473 82 V N 9.037 128.954 119.914 0.005 0.000 2.252 82 V HA -0.438 nan 4.120 nan 0.000 0.249 82 V C 1.337 177.439 176.094 0.013 0.000 1.056 82 V CA 3.940 66.243 62.300 0.005 0.000 1.022 82 V CB -0.117 31.706 31.823 0.001 0.000 0.641 82 V HN 0.648 8.839 8.190 0.002 0.000 0.445 83 A N -2.234 120.595 122.820 0.015 0.000 1.865 83 A HA -0.301 nan 4.320 nan 0.000 0.217 83 A C 1.698 179.308 177.584 0.043 0.000 1.191 83 A CA 3.429 55.479 52.037 0.022 0.000 0.623 83 A CB -0.866 18.142 19.000 0.013 0.000 0.826 83 A HN 0.334 8.490 8.150 0.010 0.000 0.444 84 D N -0.389 120.042 120.400 0.052 0.000 2.149 84 D HA -0.332 nan 4.640 nan 0.000 0.198 84 D C 2.002 178.377 176.300 0.124 0.000 0.990 84 D CA 3.140 57.215 54.000 0.124 0.000 0.839 84 D CB -0.621 40.256 40.800 0.127 0.000 0.948 84 D HN -0.265 8.124 8.370 0.032 0.000 0.460 85 A N -0.058 122.797 122.820 0.058 0.000 1.845 85 A HA -0.280 nan 4.320 nan 0.000 0.215 85 A C 1.604 179.203 177.584 0.024 0.000 1.195 85 A CA 3.060 55.109 52.037 0.020 0.000 0.616 85 A CB -0.592 18.405 19.000 -0.004 0.000 0.832 85 A HN -0.087 8.090 8.150 0.044 0.000 0.443 86 R N -1.269 119.249 120.500 0.029 0.000 2.122 86 R HA -0.405 nan 4.340 nan 0.000 0.236 86 R C 1.896 178.228 176.300 0.053 0.000 1.129 86 R CA 3.495 59.615 56.100 0.033 0.000 0.925 86 R CB -0.000 30.318 30.300 0.030 0.000 0.850 86 R HN -0.268 8.018 8.270 0.026 0.000 0.431 87 V N -0.396 119.560 119.914 0.070 0.000 2.324 87 V HA -0.337 nan 4.120 nan 0.000 0.250 87 V C 1.811 177.959 176.094 0.092 0.000 1.060 87 V CA 3.588 65.945 62.300 0.094 0.000 1.042 87 V CB -0.661 31.233 31.823 0.118 0.000 0.650 87 V HN -0.337 7.894 8.190 0.069 0.000 0.450 88 L N -1.143 120.102 121.223 0.037 0.000 2.046 88 L HA -0.341 nan 4.340 nan 0.000 0.208 88 L C 1.820 178.750 176.870 0.099 0.000 1.077 88 L CA 3.290 58.101 54.840 -0.050 0.000 0.747 88 L CB -0.420 41.535 42.059 -0.172 0.000 0.896 88 L HN -0.468 7.710 8.230 0.051 0.082 0.432 89 V N 0.513 120.478 119.914 0.084 0.000 2.295 89 V HA -0.564 nan 4.120 nan 0.000 0.246 89 V C 2.054 178.213 176.094 0.108 0.000 1.049 89 V CA 4.929 67.293 62.300 0.107 0.000 1.024 89 V CB -1.105 30.753 31.823 0.058 0.000 0.648 89 V HN 0.541 8.671 8.190 0.053 0.092 0.447 90 D N 0.133 120.588 120.400 0.093 0.000 2.149 90 D HA -0.329 nan 4.640 nan 0.000 0.198 90 D C 2.057 178.408 176.300 0.086 0.000 0.990 90 D CA 3.403 57.448 54.000 0.075 0.000 0.839 90 D CB -0.392 40.451 40.800 0.071 0.000 0.948 90 D HN -0.056 8.364 8.370 0.084 0.000 0.460 91 F N 0.852 120.799 119.950 -0.006 0.000 2.069 91 F HA -0.468 nan 4.527 nan 0.000 0.298 91 F C 0.690 176.476 175.800 -0.023 0.000 1.113 91 F CA 3.611 61.601 58.000 -0.017 0.000 1.214 91 F CB -0.091 38.883 39.000 -0.044 0.000 0.978 91 F HN -0.163 8.288 8.300 0.261 0.005 0.474 92 A N -0.894 121.963 122.820 0.061 0.000 1.892 92 A HA -0.467 nan 4.320 nan 0.000 0.218 92 A C 2.086 179.578 177.584 -0.155 0.000 1.188 92 A CA 3.340 55.335 52.037 -0.070 0.000 0.631 92 A CB -0.991 18.069 19.000 0.099 0.000 0.822 92 A HN -0.034 8.279 8.150 0.271 0.000 0.447 93 R N -1.524 118.933 120.500 -0.071 0.000 2.097 93 R HA -0.384 nan 4.340 nan 0.000 0.236 93 R C 2.419 178.650 176.300 -0.115 0.000 1.135 93 R CA 3.535 59.595 56.100 -0.066 0.000 0.934 93 R CB -0.037 30.249 30.300 -0.023 0.000 0.846 93 R HN -0.141 8.062 8.270 -0.006 0.063 0.431 94 I N -3.261 117.220 120.570 -0.150 0.000 2.226 94 I HA -0.414 nan 4.170 nan 0.000 0.245 94 I C 1.394 177.374 176.117 -0.228 0.000 1.100 94 I CA 3.800 65.003 61.300 -0.162 0.000 1.374 94 I CB -0.402 37.511 38.000 -0.145 0.000 1.057 94 I HN -0.103 8.026 8.210 -0.136 0.000 0.413 95 S N 0.818 116.285 115.700 -0.389 0.000 2.387 95 S HA -0.494 nan 4.470 nan 0.000 0.230 95 S C 2.148 176.611 174.600 -0.230 0.000 1.035 95 S CA 3.604 61.560 58.200 -0.407 0.000 1.014 95 S CB -0.217 62.600 63.200 -0.637 0.000 0.836 95 S HN 0.229 8.242 8.310 -0.494 0.000 0.466 96 A N 0.785 123.490 122.820 -0.192 0.000 1.877 96 A HA -0.267 nan 4.320 nan 0.000 0.216 96 A C 2.237 179.770 177.584 -0.086 0.000 1.186 96 A CA 3.165 55.127 52.037 -0.125 0.000 0.620 96 A CB -0.905 18.035 19.000 -0.099 0.000 0.822 96 A HN 0.312 8.139 8.150 -0.210 0.198 0.443 97 Q N -1.871 117.879 119.800 -0.084 0.000 2.096 97 Q HA -0.413 nan 4.340 nan 0.000 0.204 97 Q C 2.787 178.751 176.000 -0.061 0.000 0.982 97 Q CA 2.648 58.415 55.803 -0.060 0.000 0.850 97 Q CB -0.808 27.896 28.738 -0.057 0.000 0.901 97 Q HN -0.348 7.802 8.270 -0.099 0.061 0.422 98 Q N -0.579 119.171 119.800 -0.083 0.000 2.014 98 Q HA -0.433 nan 4.340 nan 0.000 0.207 98 Q C 2.119 178.088 176.000 -0.051 0.000 0.993 98 Q CA 3.396 59.153 55.803 -0.076 0.000 0.850 98 Q CB -0.412 28.269 28.738 -0.095 0.000 0.916 98 Q HN 0.223 8.428 8.270 -0.109 0.000 0.417 99 E N -0.577 119.608 120.200 -0.024 0.000 2.118 99 E HA -0.390 nan 4.350 nan 0.000 0.195 99 E C 2.330 178.970 176.600 0.067 0.000 0.992 99 E CA 2.927 59.366 56.400 0.065 0.000 0.804 99 E CB -0.281 29.461 29.700 0.070 0.000 0.741 99 E HN -0.630 7.700 8.360 -0.051 0.000 0.458 100 K N -0.974 119.433 120.400 0.012 0.000 2.026 100 K HA -0.301 nan 4.320 nan 0.000 0.208 100 K C 2.743 179.339 176.600 -0.007 0.000 1.048 100 K CA 3.249 59.540 56.287 0.007 0.000 0.929 100 K CB 0.014 32.508 32.500 -0.010 0.000 0.713 100 K HN -0.581 7.586 8.250 -0.012 0.075 0.439 101 V N -1.555 118.341 119.914 -0.031 0.000 2.809 101 V HA -0.224 nan 4.120 nan 0.000 0.256 101 V C 1.514 177.560 176.094 -0.080 0.000 1.080 101 V CA 2.712 64.984 62.300 -0.046 0.000 1.102 101 V CB -0.480 31.314 31.823 -0.048 0.000 0.705 101 V HN 0.165 8.334 8.190 -0.034 0.000 0.475 102 T N -0.161 114.320 114.554 -0.122 0.000 2.925 102 T HA -0.063 nan 4.350 nan 0.000 0.245 102 T C 1.029 175.549 174.700 -0.299 0.000 1.025 102 T CA 1.944 63.892 62.100 -0.254 0.000 1.149 102 T CB 0.478 69.108 68.868 -0.396 0.000 0.866 102 T HN -0.107 8.054 8.240 -0.094 0.022 0.437 103 Y N -0.426 119.851 120.300 -0.037 0.000 2.517 103 Y HA 0.140 nan 4.550 nan 0.000 0.281 103 Y C 1.218 177.097 175.900 -0.036 0.000 1.125 103 Y CA 0.682 58.761 58.100 -0.036 0.000 1.283 103 Y CB 0.675 39.111 38.460 -0.040 0.000 1.042 103 Y HN -0.005 8.252 8.280 -0.039 0.000 0.547 104 G N -2.376 106.469 108.800 0.075 0.000 2.195 104 G HA2 -0.409 nan 3.960 nan 0.000 0.246 104 G HA3 -0.409 nan 3.960 nan 0.000 0.246 104 G C -0.636 174.280 174.900 0.026 0.000 0.984 104 G CA -0.021 45.099 45.100 0.034 0.000 0.633 104 G HN -0.166 8.024 8.290 0.044 0.127 0.525 105 S N -1.369 114.360 115.700 0.049 0.000 2.560 105 S HA 0.062 nan 4.470 nan 0.000 0.283 105 S C -1.645 172.951 174.600 -0.007 0.000 1.141 105 S CA -0.293 57.906 58.200 -0.002 0.000 0.902 105 S CB 1.575 64.757 63.200 -0.030 0.000 1.104 105 S HN -0.427 7.875 8.310 0.111 0.075 0.454 106 L N 8.149 129.347 121.223 -0.040 0.000 2.395 106 L HA 0.191 nan 4.340 nan 0.000 0.268 106 L C -1.311 175.511 176.870 -0.080 0.000 1.223 106 L CA -0.669 54.138 54.840 -0.055 0.000 1.093 106 L CB -1.360 40.666 42.059 -0.055 0.000 1.349 106 L HN 0.264 8.461 8.230 -0.055 0.000 0.427 107 V N 6.199 126.058 119.914 -0.092 0.000 2.261 107 V HA -0.114 nan 4.120 nan 0.000 0.246 107 V C -0.923 175.120 176.094 -0.085 0.000 1.047 107 V CA 2.230 64.472 62.300 -0.097 0.000 1.015 107 V CB 0.567 32.318 31.823 -0.121 0.000 0.642 107 V HN -0.242 7.963 8.190 -0.096 -0.072 0.446 108 N N -2.919 115.721 118.700 -0.100 0.000 2.443 108 N HA 0.231 nan 4.740 nan 0.000 0.269 108 N C 0.905 176.349 175.510 -0.111 0.000 0.985 108 N CA -1.445 51.554 53.050 -0.084 0.000 0.921 108 N CB 0.973 39.409 38.487 -0.085 0.000 1.195 108 N HN -0.652 7.655 8.380 -0.122 0.000 0.492 109 I N 6.828 127.341 120.570 -0.095 0.000 2.394 109 I HA -0.380 nan 4.170 nan 0.000 0.251 109 I C 0.260 176.184 176.117 -0.322 0.000 1.136 109 I CA 2.386 63.593 61.300 -0.155 0.000 1.425 109 I CB 0.357 38.320 38.000 -0.062 0.000 1.079 109 I HN 0.212 8.687 8.210 -0.046 -0.292 0.425 110 E N 0.190 120.184 120.200 -0.345 0.000 2.130 110 E HA -0.515 nan 4.350 nan 0.000 0.196 110 E C 1.719 178.067 176.600 -0.419 0.000 0.998 110 E CA 3.685 59.715 56.400 -0.617 0.000 0.806 110 E CB -0.534 29.020 29.700 -0.244 0.000 0.738 110 E HN 0.433 8.979 8.360 -0.171 -0.288 0.459 111 N N -0.857 117.689 118.700 -0.257 0.000 2.142 111 N HA -0.245 nan 4.740 nan 0.000 0.186 111 N C 2.161 177.542 175.510 -0.215 0.000 1.023 111 N CA 2.943 55.878 53.050 -0.192 0.000 0.852 111 N CB 0.075 38.480 38.487 -0.137 0.000 0.998 111 N HN -0.674 7.460 8.380 -0.214 0.117 0.424 112 L N -0.128 120.935 121.223 -0.266 0.000 2.013 112 L HA -0.286 nan 4.340 nan 0.000 0.212 112 L C 1.471 178.108 176.870 -0.389 0.000 1.073 112 L CA 3.124 57.782 54.840 -0.304 0.000 0.753 112 L CB -0.358 41.490 42.059 -0.351 0.000 0.890 112 L HN -0.577 7.404 8.230 -0.265 0.090 0.432 113 V N -1.222 118.369 119.914 -0.539 0.000 2.358 113 V HA -0.525 nan 4.120 nan 0.000 0.246 113 V C 1.549 177.530 176.094 -0.188 0.000 1.047 113 V CA 4.012 66.009 62.300 -0.505 0.000 1.035 113 V CB -0.753 30.794 31.823 -0.459 0.000 0.658 113 V HN -0.546 7.305 8.190 -0.565 0.000 0.452 114 K N -0.512 119.779 120.400 -0.181 0.000 2.074 114 K HA -0.469 nan 4.320 nan 0.000 0.209 114 K C 1.872 178.464 176.600 -0.014 0.000 1.048 114 K CA 4.115 60.360 56.287 -0.069 0.000 0.926 114 K CB -0.442 32.017 32.500 -0.069 0.000 0.713 114 K HN -0.202 7.824 8.250 -0.265 0.065 0.444 115 R N -0.970 119.519 120.500 -0.018 0.000 2.070 115 R HA -0.286 nan 4.340 nan 0.000 0.233 115 R C 2.039 178.445 176.300 0.176 0.000 1.137 115 R CA 3.448 59.595 56.100 0.077 0.000 0.945 115 R CB -0.055 30.284 30.300 0.064 0.000 0.845 115 R HN -0.371 7.852 8.270 -0.078 0.000 0.430 116 V N -1.020 119.005 119.914 0.184 0.000 2.490 116 V HA -0.328 nan 4.120 nan 0.000 0.250 116 V C 1.229 177.341 176.094 0.030 0.000 1.061 116 V CA 2.848 65.273 62.300 0.208 0.000 1.064 116 V CB -0.722 31.251 31.823 0.249 0.000 0.670 116 V HN -0.601 7.627 8.190 0.062 0.000 0.461 117 A N -0.233 122.621 122.820 0.057 0.000 1.858 117 A HA -0.359 nan 4.320 nan 0.000 0.216 117 A C 1.642 179.244 177.584 0.030 0.000 1.190 117 A CA 3.675 55.740 52.037 0.046 0.000 0.617 117 A CB -0.841 18.197 19.000 0.064 0.000 0.827 117 A HN 0.427 8.528 8.150 0.061 0.085 0.443 118 D N -1.428 118.999 120.400 0.045 0.000 2.182 118 D HA -0.344 nan 4.640 nan 0.000 0.201 118 D C 2.795 179.128 176.300 0.055 0.000 0.986 118 D CA 3.227 57.264 54.000 0.060 0.000 0.847 118 D CB -0.705 40.137 40.800 0.071 0.000 0.942 118 D HN 0.150 8.550 8.370 0.050 0.000 0.467 119 Q N -0.421 119.364 119.800 -0.025 0.000 2.002 119 Q HA -0.302 nan 4.340 nan 0.000 0.204 119 Q C 2.416 178.418 176.000 0.004 0.000 0.988 119 Q CA 2.796 58.523 55.803 -0.127 0.000 0.843 119 Q CB -0.143 28.244 28.738 -0.584 0.000 0.908 119 Q HN -0.241 7.928 8.270 -0.019 0.090 0.420 120 M N -1.165 118.366 119.600 -0.115 0.000 2.080 120 M HA -0.405 nan 4.480 nan 0.000 0.260 120 M C 2.675 179.086 176.300 0.184 0.000 1.068 120 M CA 3.772 59.065 55.300 -0.011 0.000 1.109 120 M CB -0.226 32.330 32.600 -0.072 0.000 1.342 120 M HN -0.460 7.723 8.290 -0.178 0.000 0.405 121 Q N -1.568 118.310 119.800 0.130 0.000 2.234 121 Q HA -0.304 nan 4.340 nan 0.000 0.206 121 Q C 2.946 179.055 176.000 0.181 0.000 0.980 121 Q CA 3.029 58.910 55.803 0.130 0.000 0.869 121 Q CB -0.534 28.258 28.738 0.091 0.000 0.912 121 Q HN -0.048 8.270 8.270 0.080 0.000 0.436 122 Q N -0.313 119.648 119.800 0.268 0.000 2.084 122 Q HA -0.294 nan 4.340 nan 0.000 0.202 122 Q C 2.107 178.279 176.000 0.285 0.000 0.978 122 Q CA 3.154 59.150 55.803 0.322 0.000 0.844 122 Q CB -0.017 28.885 28.738 0.273 0.000 0.898 122 Q HN -0.380 7.927 8.270 0.254 0.116 0.426 123 Y N -3.602 116.795 120.300 0.161 0.000 2.574 123 Y HA -0.151 nan 4.550 nan 0.000 0.294 123 Y C 1.265 177.196 175.900 0.052 0.000 1.142 123 Y CA 1.970 60.140 58.100 0.116 0.000 1.314 123 Y CB -0.746 37.781 38.460 0.113 0.000 0.991 123 Y HN -0.525 8.253 8.280 0.830 0.000 0.555 124 T N -1.940 112.711 114.554 0.162 0.000 3.055 124 T HA -0.080 nan 4.350 nan 0.000 0.265 124 T C 0.372 175.028 174.700 -0.074 0.000 1.111 124 T CA 2.310 64.431 62.100 0.035 0.000 1.118 124 T CB -0.151 68.732 68.868 0.026 0.000 0.909 124 T HN -0.542 7.629 8.240 0.202 0.190 0.501 125 Q N -3.764 115.970 119.800 -0.110 0.000 2.143 125 Q HA 0.073 nan 4.340 nan 0.000 0.242 125 Q C 1.475 177.278 176.000 -0.328 0.000 0.790 125 Q CA 0.116 55.764 55.803 -0.259 0.000 0.954 125 Q CB 1.797 30.330 28.738 -0.342 0.000 1.155 125 Q HN -0.507 7.603 8.270 -0.041 0.135 0.474 126 Y N 3.557 123.795 120.300 -0.103 0.000 2.971 126 Y HA -0.253 nan 4.550 nan 0.000 0.384 126 Y C 0.629 176.456 175.900 -0.121 0.000 1.166 126 Y CA -0.001 58.025 58.100 -0.125 0.000 1.973 126 Y CB -2.421 35.934 38.460 -0.175 0.000 2.082 126 Y HN -0.217 8.053 8.280 -0.017 0.000 0.420 127 G N 2.490 111.284 108.800 -0.010 0.000 2.661 127 G HA2 -0.461 nan 3.960 nan 0.000 0.327 127 G HA3 -0.461 nan 3.960 nan 0.000 0.327 127 G C 0.403 175.296 174.900 -0.012 0.000 1.320 127 G CA -0.386 44.707 45.100 -0.012 0.000 0.997 127 G HN -0.339 7.822 8.290 -0.080 0.082 0.543 128 G N 0.352 109.145 108.800 -0.010 0.000 2.554 128 G HA2 -0.146 nan 3.960 nan 0.000 0.280 128 G HA3 -0.146 nan 3.960 nan 0.000 0.280 128 G C -1.285 173.600 174.900 -0.024 0.000 0.635 128 G CA 0.702 45.793 45.100 -0.015 0.000 2.103 128 G HN -0.013 8.275 8.290 -0.004 0.000 0.551 129 V N 1.368 121.273 119.914 -0.015 0.000 3.036 129 V HA 0.085 nan 4.120 nan 0.000 0.280 129 V C -2.473 173.650 176.094 0.048 0.000 1.497 129 V CA -0.537 61.766 62.300 0.003 0.000 0.982 129 V CB 3.397 35.187 31.823 -0.056 0.000 1.171 129 V HN -0.344 7.804 8.190 -0.009 0.037 0.444 130 R N 5.586 126.114 120.500 0.046 0.000 2.298 130 R HA 0.493 nan 4.340 nan 0.000 0.310 130 R C -1.934 174.370 176.300 0.008 0.000 1.068 130 R CA -1.756 54.356 56.100 0.021 0.000 0.957 130 R CB 0.770 31.058 30.300 -0.019 0.000 1.003 130 R HN 0.175 8.462 8.270 0.030 0.000 0.454 131 P HA -0.111 nan 4.420 nan 0.000 0.268 131 P C -1.913 175.347 177.300 -0.067 0.000 1.208 131 P CA 0.076 63.205 63.100 0.048 0.000 0.777 131 P CB 0.568 32.310 31.700 0.070 0.000 0.875 132 Y N -0.010 120.238 120.300 -0.085 0.000 2.480 132 Y HA -0.112 nan 4.550 nan 0.000 0.341 132 Y C 0.960 176.828 175.900 -0.053 0.000 1.031 132 Y CA 0.978 59.008 58.100 -0.117 0.000 1.295 132 Y CB 0.120 38.466 38.460 -0.191 0.000 1.162 132 Y HN 0.251 8.651 8.280 0.200 0.000 0.523 133 G N 5.069 113.916 108.800 0.078 0.000 3.506 133 G HA2 0.024 nan 3.960 nan 0.000 0.268 133 G HA3 0.024 nan 3.960 nan 0.000 0.268 133 G C -2.822 172.109 174.900 0.052 0.000 0.959 133 G CA -0.420 44.716 45.100 0.059 0.000 1.823 133 G HN 0.281 8.794 8.290 0.034 -0.202 0.615 134 V N 0.947 120.894 119.914 0.054 0.000 3.048 134 V HA 0.715 nan 4.120 nan 0.000 0.303 134 V C -2.781 173.311 176.094 -0.003 0.000 1.214 134 V CA -1.452 60.860 62.300 0.020 0.000 0.984 134 V CB 3.362 35.199 31.823 0.023 0.000 1.054 134 V HN -0.700 7.480 8.190 0.070 0.052 0.430 135 S N 4.391 120.072 115.700 -0.030 0.000 2.526 135 S HA 1.005 nan 4.470 nan 0.000 0.293 135 S C -2.128 172.409 174.600 -0.104 0.000 1.092 135 S CA -1.470 56.700 58.200 -0.051 0.000 0.980 135 S CB 3.307 66.484 63.200 -0.037 0.000 1.048 135 S HN 0.733 9.023 8.310 -0.033 0.000 0.483 136 L N -1.545 119.581 121.223 -0.162 0.000 2.479 136 L HA 1.017 nan 4.340 nan 0.000 0.255 136 L C -2.144 174.503 176.870 -0.371 0.000 1.026 136 L CA -0.804 53.868 54.840 -0.280 0.000 0.842 136 L CB 3.329 45.170 42.059 -0.363 0.000 1.444 136 L HN 0.822 8.972 8.230 -0.134 0.000 0.409 137 I N -6.136 114.183 120.570 -0.418 0.000 2.545 137 I HA 0.824 nan 4.170 nan 0.000 0.292 137 I C -1.937 173.946 176.117 -0.391 0.000 1.040 137 I CA -1.907 59.197 61.300 -0.327 0.000 1.068 137 I CB 3.280 41.180 38.000 -0.166 0.000 1.251 137 I HN 0.648 8.633 8.210 -0.376 0.000 0.424 138 F N 5.609 125.614 119.950 0.091 0.000 2.458 138 F HA 0.865 nan 4.527 nan 0.000 0.330 138 F C -1.637 174.263 175.800 0.165 0.000 1.082 138 F CA -2.179 55.880 58.000 0.098 0.000 0.995 138 F CB 3.176 42.224 39.000 0.080 0.000 1.170 138 F HN 0.634 9.015 8.300 0.135 0.000 0.478 139 A N 0.046 123.080 122.820 0.357 0.000 2.604 139 A HA 0.858 nan 4.320 nan 0.000 0.295 139 A C -1.640 176.150 177.584 0.343 0.000 1.067 139 A CA -0.521 51.698 52.037 0.302 0.000 0.683 139 A CB 3.375 22.501 19.000 0.210 0.000 1.281 139 A HN 0.571 8.926 8.150 0.343 0.000 0.407 140 G N -0.619 108.339 108.800 0.264 0.000 2.341 140 G HA2 0.171 nan 3.960 nan 0.000 0.293 140 G HA3 0.171 nan 3.960 nan 0.000 0.293 140 G C -3.220 171.758 174.900 0.130 0.000 1.298 140 G CA 0.754 46.006 45.100 0.253 0.000 0.868 140 G HN 0.535 8.949 8.290 0.206 0.000 0.540 141 I N 0.497 121.130 120.570 0.106 0.000 2.378 141 I HA 0.785 nan 4.170 nan 0.000 0.291 141 I C -2.316 173.856 176.117 0.091 0.000 0.992 141 I CA -3.166 58.176 61.300 0.071 0.000 1.154 141 I CB 1.788 39.798 38.000 0.018 0.000 1.315 141 I HN -0.418 7.884 8.210 0.154 0.000 0.448 142 D N 7.780 128.214 120.400 0.056 0.000 2.668 142 D HA 0.356 nan 4.640 nan 0.000 0.249 142 D C -0.484 175.812 176.300 -0.008 0.000 1.150 142 D CA -1.092 52.919 54.000 0.017 0.000 1.090 142 D CB 1.017 41.826 40.800 0.015 0.000 1.244 142 D HN 0.355 8.759 8.370 0.057 0.000 0.636 143 Q N -1.218 118.564 119.800 -0.029 0.000 2.181 143 Q HA -0.193 nan 4.340 nan 0.000 0.205 143 Q C 1.581 177.572 176.000 -0.015 0.000 0.980 143 Q CA 2.409 58.192 55.803 -0.033 0.000 0.862 143 Q CB 0.116 28.826 28.738 -0.047 0.000 0.905 143 Q HN -0.057 8.189 8.270 -0.039 0.000 0.429 144 I N -3.916 116.653 120.570 -0.002 0.000 2.406 144 I HA -0.165 nan 4.170 nan 0.000 0.249 144 I C 0.604 176.727 176.117 0.011 0.000 1.122 144 I CA 0.986 62.291 61.300 0.008 0.000 1.431 144 I CB 0.877 38.892 38.000 0.025 0.000 1.087 144 I HN -0.078 8.430 8.210 0.001 -0.297 0.424 145 G N -3.488 105.322 108.800 0.016 0.000 2.339 145 G HA2 -0.067 nan 3.960 nan 0.000 0.275 145 G HA3 -0.067 nan 3.960 nan 0.000 0.275 145 G C -3.453 171.453 174.900 0.011 0.000 1.323 145 G CA -0.191 44.913 45.100 0.007 0.000 0.927 145 G HN -0.461 8.024 8.290 0.022 -0.182 0.486 146 P HA 0.276 nan 4.420 nan 0.000 0.271 146 P C -1.846 175.457 177.300 0.004 0.000 1.220 146 P CA 0.214 63.290 63.100 -0.041 0.000 0.768 146 P CB 0.165 31.790 31.700 -0.125 0.000 0.848 147 R N 1.199 121.738 120.500 0.065 0.000 2.795 147 R HA 0.757 nan 4.340 nan 0.000 0.275 147 R C -2.149 174.245 176.300 0.155 0.000 0.981 147 R CA -1.523 54.653 56.100 0.126 0.000 0.917 147 R CB 4.406 34.908 30.300 0.336 0.000 1.202 147 R HN 0.956 9.161 8.270 0.078 0.112 0.469 148 L N 1.155 122.396 121.223 0.030 0.000 2.476 148 L HA 0.682 nan 4.340 nan 0.000 0.269 148 L C -2.377 174.442 176.870 -0.085 0.000 0.965 148 L CA -0.230 54.649 54.840 0.066 0.000 0.845 148 L CB 3.362 45.419 42.059 -0.005 0.000 1.259 148 L HN -0.034 8.236 8.230 -0.194 -0.157 0.403 149 F N 5.505 125.562 119.950 0.178 0.000 2.599 149 F HA 0.822 nan 4.527 nan 0.000 0.311 149 F C -2.150 173.743 175.800 0.155 0.000 1.076 149 F CA -1.557 56.578 58.000 0.225 0.000 0.937 149 F CB 4.413 43.560 39.000 0.245 0.000 1.282 149 F HN 1.048 9.653 8.300 0.508 0.000 0.460 150 D N -0.266 120.341 120.400 0.345 0.000 2.419 150 D HA 0.687 nan 4.640 nan 0.000 0.234 150 D C -2.318 174.089 176.300 0.179 0.000 1.014 150 D CA -2.228 51.850 54.000 0.129 0.000 0.919 150 D CB 3.378 44.138 40.800 -0.067 0.000 1.366 150 D HN 0.164 8.814 8.370 0.467 0.000 0.490 151 C N -0.498 118.842 119.300 0.068 0.000 2.608 151 C HA 0.629 nan 4.460 nan 0.000 0.325 151 C C -1.984 173.022 174.990 0.027 0.000 1.147 151 C CA -1.189 57.880 59.018 0.085 0.000 1.359 151 C CB 2.997 30.810 27.740 0.122 0.000 1.912 151 C HN 0.619 8.834 8.230 -0.024 0.000 0.466 152 D N 5.864 126.291 120.400 0.045 0.000 2.384 152 D HA 0.566 nan 4.640 nan 0.000 0.250 152 D C -1.367 174.954 176.300 0.034 0.000 1.029 152 D CA -2.780 51.239 54.000 0.030 0.000 0.990 152 D CB -0.344 40.480 40.800 0.040 0.000 1.175 152 D HN -0.149 8.262 8.370 0.069 0.000 0.532 153 P HA -0.174 nan 4.420 nan 0.000 0.220 153 P C -0.692 176.643 177.300 0.058 0.000 1.144 153 P CA 2.222 65.355 63.100 0.055 0.000 0.800 153 P CB -0.175 31.559 31.700 0.057 0.000 0.772 154 A N -5.839 117.009 122.820 0.047 0.000 2.238 154 A HA -0.030 nan 4.320 nan 0.000 0.208 154 A C 0.607 178.223 177.584 0.053 0.000 1.177 154 A CA 0.155 52.218 52.037 0.044 0.000 0.804 154 A CB -0.638 18.380 19.000 0.030 0.000 0.823 154 A HN -0.295 8.062 8.150 0.042 -0.182 0.482 155 G N -2.513 106.320 108.800 0.055 0.000 2.141 155 G HA2 -0.348 nan 3.960 nan 0.000 0.242 155 G HA3 -0.348 nan 3.960 nan 0.000 0.242 155 G C -0.398 174.543 174.900 0.068 0.000 0.982 155 G CA 0.068 45.203 45.100 0.058 0.000 0.662 155 G HN 0.056 8.256 8.290 0.051 0.120 0.527 156 T N 1.956 116.552 114.554 0.070 0.000 2.884 156 T HA 0.056 nan 4.350 nan 0.000 0.298 156 T C -1.283 173.485 174.700 0.115 0.000 0.998 156 T CA 1.305 63.453 62.100 0.081 0.000 1.124 156 T CB 0.929 69.840 68.868 0.071 0.000 0.931 156 T HN -0.026 8.416 8.240 0.062 -0.165 0.531 157 I N 3.877 124.527 120.570 0.133 0.000 2.647 157 I HA 0.565 nan 4.170 nan 0.000 0.295 157 I C -2.341 173.903 176.117 0.211 0.000 1.078 157 I CA -1.899 59.522 61.300 0.200 0.000 1.048 157 I CB 3.173 41.288 38.000 0.192 0.000 1.239 157 I HN 0.090 8.366 8.210 0.111 0.000 0.421 158 N N 6.921 125.791 118.700 0.284 0.000 2.708 158 N HA 0.252 nan 4.740 nan 0.000 0.257 158 N C -2.810 172.760 175.510 0.101 0.000 1.373 158 N CA -0.513 52.618 53.050 0.136 0.000 0.843 158 N CB 4.004 42.457 38.487 -0.056 0.000 1.503 158 N HN 0.004 8.604 8.380 0.366 0.000 0.504 159 E N 0.242 120.295 120.200 -0.245 0.000 2.179 159 E HA 0.550 nan 4.350 nan 0.000 0.275 159 E C -1.388 174.969 176.600 -0.406 0.000 0.945 159 E CA -1.119 54.947 56.400 -0.556 0.000 0.792 159 E CB 1.692 30.905 29.700 -0.812 0.000 1.125 159 E HN 0.051 8.272 8.360 -0.233 0.000 0.397 160 Y N 5.503 125.617 120.300 -0.311 0.000 2.659 160 Y HA 0.204 nan 4.550 nan 0.000 0.333 160 Y C -1.208 174.571 175.900 -0.202 0.000 1.064 160 Y CA -1.221 56.755 58.100 -0.206 0.000 1.141 160 Y CB 2.071 40.431 38.460 -0.167 0.000 1.316 160 Y HN 0.133 8.380 8.280 -0.055 0.000 0.509 161 K N -1.625 118.773 120.400 -0.005 0.000 2.308 161 K HA 0.006 nan 4.320 nan 0.000 0.197 161 K C -1.388 175.064 176.600 -0.246 0.000 1.049 161 K CA 0.009 56.239 56.287 -0.096 0.000 0.991 161 K CB 1.296 33.741 32.500 -0.091 0.000 0.836 161 K HN 0.256 8.530 8.250 0.040 0.000 0.500 162 A N -5.622 117.055 122.820 -0.238 0.000 2.590 162 A HA 0.442 nan 4.320 nan 0.000 0.294 162 A C -1.875 175.584 177.584 -0.208 0.000 1.046 162 A CA -0.185 51.666 52.037 -0.309 0.000 0.684 162 A CB 2.038 20.633 19.000 -0.674 0.000 1.279 162 A HN -0.756 7.352 8.150 -0.069 0.000 0.415 163 T N -0.704 113.692 114.554 -0.263 0.000 2.686 163 T HA 0.246 nan 4.350 nan 0.000 0.308 163 T C -2.626 171.909 174.700 -0.276 0.000 1.667 163 T CA 0.118 62.003 62.100 -0.358 0.000 0.987 163 T CB 2.069 70.368 68.868 -0.949 0.000 1.652 163 T HN 0.664 8.768 8.240 -0.226 0.000 0.496 164 A N 0.185 122.853 122.820 -0.254 0.000 2.567 164 A HA 1.036 nan 4.320 nan 0.000 0.289 164 A C -2.870 174.613 177.584 -0.168 0.000 1.177 164 A CA -0.962 50.968 52.037 -0.178 0.000 0.694 164 A CB 2.977 21.903 19.000 -0.123 0.000 1.292 164 A HN 0.116 8.097 8.150 -0.282 0.000 0.425 165 I N -2.253 118.244 120.570 -0.123 0.000 3.099 165 I HA 0.261 nan 4.170 nan 0.000 0.308 165 I C -1.714 174.359 176.117 -0.072 0.000 1.405 165 I CA -1.422 59.819 61.300 -0.099 0.000 0.953 165 I CB 4.135 42.064 38.000 -0.117 0.000 1.324 165 I HN 0.784 8.927 8.210 -0.111 0.000 0.495 166 G N 2.459 111.227 108.800 -0.053 0.000 2.445 166 G HA2 -0.365 nan 3.960 nan 0.000 0.212 166 G HA3 -0.365 nan 3.960 nan 0.000 0.212 166 G C 0.077 174.962 174.900 -0.025 0.000 1.217 166 G CA 0.226 45.303 45.100 -0.039 0.000 1.002 166 G HN -0.305 7.956 8.290 -0.048 0.000 0.574 167 S N 3.396 119.083 115.700 -0.021 0.000 2.349 167 S HA -0.148 nan 4.470 nan 0.000 0.216 167 S C 2.476 177.070 174.600 -0.009 0.000 1.033 167 S CA 2.693 60.887 58.200 -0.011 0.000 1.021 167 S CB -0.116 63.078 63.200 -0.010 0.000 0.968 167 S HN -0.042 8.253 8.310 -0.024 0.000 0.426 168 G N -0.324 108.468 108.800 -0.014 0.000 3.340 168 G HA2 -0.028 nan 3.960 nan 0.000 0.240 168 G HA3 -0.028 nan 3.960 nan 0.000 0.240 168 G C -0.231 174.661 174.900 -0.013 0.000 1.327 168 G CA -0.391 44.704 45.100 -0.009 0.000 1.170 168 G HN 0.402 8.681 8.290 -0.020 0.000 0.520 169 K N 1.907 122.296 120.400 -0.017 0.000 1.978 169 K HA -0.364 nan 4.320 nan 0.000 0.214 169 K C 0.884 177.481 176.600 -0.004 0.000 1.049 169 K CA 3.760 60.033 56.287 -0.024 0.000 0.939 169 K CB -0.122 32.361 32.500 -0.028 0.000 0.721 169 K HN -0.369 7.769 8.250 -0.015 0.102 0.441 170 D N -0.978 119.427 120.400 0.009 0.000 2.157 170 D HA -0.383 nan 4.640 nan 0.000 0.191 170 D C 1.939 178.260 176.300 0.036 0.000 1.004 170 D CA 3.509 57.523 54.000 0.023 0.000 0.854 170 D CB -0.928 39.886 40.800 0.025 0.000 0.936 170 D HN 0.321 8.695 8.370 0.007 0.000 0.446 171 A N -0.546 122.295 122.820 0.036 0.000 1.834 171 A HA -0.199 nan 4.320 nan 0.000 0.216 171 A C 2.107 179.742 177.584 0.085 0.000 1.203 171 A CA 2.941 55.014 52.037 0.059 0.000 0.621 171 A CB -0.894 18.136 19.000 0.051 0.000 0.841 171 A HN -0.138 8.021 8.150 0.026 0.006 0.446 172 V N -0.711 119.232 119.914 0.048 0.000 2.380 172 V HA -0.385 nan 4.120 nan 0.000 0.251 172 V C 1.546 177.672 176.094 0.054 0.000 1.063 172 V CA 3.622 65.940 62.300 0.029 0.000 1.055 172 V CB -0.497 31.297 31.823 -0.049 0.000 0.657 172 V HN -0.390 7.813 8.190 0.022 0.000 0.455 173 V N -0.649 119.285 119.914 0.033 0.000 2.407 173 V HA -0.501 nan 4.120 nan 0.000 0.248 173 V C 1.513 177.659 176.094 0.086 0.000 1.055 173 V CA 4.321 66.641 62.300 0.035 0.000 1.049 173 V CB -0.874 30.960 31.823 0.018 0.000 0.662 173 V HN 0.759 8.841 8.190 0.019 0.119 0.455 174 S N 1.251 117.011 115.700 0.101 0.000 2.355 174 S HA -0.311 nan 4.470 nan 0.000 0.222 174 S C 1.678 176.378 174.600 0.168 0.000 1.031 174 S CA 4.085 62.349 58.200 0.106 0.000 0.993 174 S CB -0.299 62.948 63.200 0.080 0.000 0.859 174 S HN -0.326 7.944 8.310 0.087 0.092 0.453 175 F N 2.956 122.921 119.950 0.025 0.000 2.063 175 F HA -0.393 nan 4.527 nan 0.000 0.298 175 F C 1.151 176.985 175.800 0.057 0.000 1.109 175 F CA 3.109 61.130 58.000 0.035 0.000 1.212 175 F CB -0.009 39.008 39.000 0.028 0.000 0.973 175 F HN -0.394 8.079 8.300 0.288 0.000 0.480 176 L N -2.340 119.157 121.223 0.457 0.000 2.017 176 L HA -0.403 nan 4.340 nan 0.000 0.208 176 L C 2.409 179.439 176.870 0.268 0.000 1.073 176 L CA 2.457 57.505 54.840 0.348 0.000 0.745 176 L CB -1.754 40.394 42.059 0.148 0.000 0.894 176 L HN -0.316 8.113 8.230 0.333 0.000 0.432 177 E N -0.522 119.782 120.200 0.173 0.000 2.253 177 E HA -0.358 nan 4.350 nan 0.000 0.202 177 E C 1.784 178.456 176.600 0.120 0.000 1.014 177 E CA 2.839 59.312 56.400 0.123 0.000 0.823 177 E CB -0.182 29.571 29.700 0.088 0.000 0.736 177 E HN -0.327 8.127 8.360 0.157 0.000 0.478 178 R N -2.147 118.424 120.500 0.119 0.000 2.084 178 R HA 0.030 nan 4.340 nan 0.000 0.209 178 R C 2.072 178.418 176.300 0.077 0.000 1.173 178 R CA 1.486 57.622 56.100 0.060 0.000 1.053 178 R CB 1.238 31.526 30.300 -0.020 0.000 0.948 178 R HN -0.418 7.795 8.270 0.146 0.146 0.460 179 E N -1.673 118.596 120.200 0.115 0.000 2.437 179 E HA -0.053 nan 4.350 nan 0.000 0.189 179 E C -0.863 175.873 176.600 0.226 0.000 1.054 179 E CA -0.193 56.292 56.400 0.142 0.000 0.874 179 E CB 0.618 30.385 29.700 0.111 0.000 1.011 179 E HN -0.037 8.305 8.360 0.147 0.106 0.474 180 Y N 2.205 122.590 120.300 0.141 0.000 2.465 180 Y HA -0.205 nan 4.550 nan 0.000 0.331 180 Y C -1.295 174.655 175.900 0.083 0.000 1.102 180 Y CA 1.008 59.177 58.100 0.115 0.000 1.358 180 Y CB 0.338 38.858 38.460 0.099 0.000 1.213 180 Y HN -0.332 8.020 8.280 0.333 0.129 0.525 181 K N 9.037 129.004 120.400 -0.721 0.000 2.263 181 K HA 0.146 nan 4.320 nan 0.000 0.272 181 K C 0.358 176.474 176.600 -0.808 0.000 1.033 181 K CA -2.039 53.919 56.287 -0.548 0.000 0.884 181 K CB 1.181 33.528 32.500 -0.254 0.000 1.107 181 K HN 0.171 8.031 8.250 -0.650 0.000 0.460 182 E N 6.931 126.856 120.200 -0.459 0.000 2.059 182 E HA -0.449 nan 4.350 nan 0.000 0.237 182 E C 0.929 177.484 176.600 -0.075 0.000 1.023 182 E CA 3.089 59.381 56.400 -0.181 0.000 0.918 182 E CB 0.203 29.887 29.700 -0.027 0.000 0.824 182 E HN 0.641 8.821 8.360 -0.299 0.000 0.534 183 N N -0.409 118.275 118.700 -0.027 0.000 2.758 183 N HA -0.036 nan 4.740 nan 0.000 0.293 183 N C -1.367 174.167 175.510 0.040 0.000 1.273 183 N CA -0.515 52.558 53.050 0.040 0.000 1.022 183 N CB -0.156 38.358 38.487 0.044 0.000 1.334 183 N HN 0.190 8.545 8.380 -0.041 0.000 0.519 184 L N 3.076 124.301 121.223 0.003 0.000 2.534 184 L HA 0.088 nan 4.340 nan 0.000 0.271 184 L C -1.946 174.939 176.870 0.026 0.000 1.178 184 L CA -1.752 53.081 54.840 -0.011 0.000 0.907 184 L CB 0.276 42.296 42.059 -0.065 0.000 1.164 184 L HN -0.618 7.500 8.230 -0.048 0.083 0.482 185 P HA 0.024 nan 4.420 nan 0.000 0.268 185 P C 0.386 177.542 177.300 -0.240 0.000 1.205 185 P CA -0.187 62.882 63.100 -0.052 0.000 0.771 185 P CB 0.713 32.400 31.700 -0.022 0.000 0.858 186 E N 6.631 126.523 120.200 -0.515 0.000 2.110 186 E HA -0.531 nan 4.350 nan 0.000 0.225 186 E C 1.886 178.274 176.600 -0.354 0.000 1.063 186 E CA 4.765 60.660 56.400 -0.843 0.000 0.906 186 E CB 0.028 29.346 29.700 -0.636 0.000 0.795 186 E HN 0.376 8.516 8.360 -0.368 0.000 0.479 187 K N -2.219 118.122 120.400 -0.098 0.000 2.059 187 K HA -0.367 nan 4.320 nan 0.000 0.212 187 K C 2.553 179.212 176.600 0.099 0.000 1.050 187 K CA 3.372 59.732 56.287 0.122 0.000 0.927 187 K CB -0.465 32.113 32.500 0.130 0.000 0.714 187 K HN 0.082 8.278 8.250 -0.089 0.000 0.447 188 E N -1.652 118.548 120.200 0.001 0.000 2.107 188 E HA -0.265 nan 4.350 nan 0.000 0.191 188 E C 2.102 178.685 176.600 -0.028 0.000 0.982 188 E CA 2.537 58.942 56.400 0.007 0.000 0.809 188 E CB -0.147 29.548 29.700 -0.008 0.000 0.756 188 E HN -0.425 7.908 8.360 -0.039 0.003 0.459 189 A N 0.562 123.316 122.820 -0.110 0.000 1.851 189 A HA -0.240 nan 4.320 nan 0.000 0.216 189 A C 1.962 179.485 177.584 -0.102 0.000 1.195 189 A CA 3.369 55.345 52.037 -0.102 0.000 0.622 189 A CB -0.832 18.036 19.000 -0.220 0.000 0.831 189 A HN 0.145 8.013 8.150 -0.167 0.182 0.444 190 V N -2.687 117.109 119.914 -0.197 0.000 2.392 190 V HA -0.505 nan 4.120 nan 0.000 0.249 190 V C 1.434 177.440 176.094 -0.148 0.000 1.059 190 V CA 4.125 66.260 62.300 -0.275 0.000 1.051 190 V CB -0.729 30.733 31.823 -0.602 0.000 0.658 190 V HN 0.418 8.457 8.190 -0.251 0.000 0.455 191 T N 3.903 118.455 114.554 -0.004 0.000 2.643 191 T HA -0.322 nan 4.350 nan 0.000 0.264 191 T C 1.579 176.283 174.700 0.006 0.000 1.045 191 T CA 5.052 67.197 62.100 0.075 0.000 1.155 191 T CB -0.663 68.276 68.868 0.118 0.000 0.863 191 T HN -0.621 7.528 8.240 0.015 0.100 0.420 192 L N 0.977 122.204 121.223 0.006 0.000 2.051 192 L HA -0.401 nan 4.340 nan 0.000 0.214 192 L C 1.590 178.380 176.870 -0.133 0.000 1.076 192 L CA 3.023 57.863 54.840 0.001 0.000 0.758 192 L CB -0.733 41.360 42.059 0.058 0.000 0.890 192 L HN 0.291 8.530 8.230 0.015 0.000 0.433 193 G N -1.344 107.391 108.800 -0.109 0.000 2.453 193 G HA2 -0.411 nan 3.960 nan 0.000 0.215 193 G HA3 -0.411 nan 3.960 nan 0.000 0.215 193 G C 0.681 175.460 174.900 -0.202 0.000 1.201 193 G CA 2.030 47.035 45.100 -0.159 0.000 0.784 193 G HN 0.279 8.528 8.290 -0.069 0.000 0.545 194 I N 2.266 122.744 120.570 -0.152 0.000 2.264 194 I HA -0.516 nan 4.170 nan 0.000 0.248 194 I C 1.111 177.153 176.117 -0.126 0.000 1.111 194 I CA 3.008 64.237 61.300 -0.120 0.000 1.382 194 I CB -0.087 37.877 38.000 -0.060 0.000 1.060 194 I HN 0.408 8.425 8.210 -0.138 0.110 0.418 195 K N -0.007 120.308 120.400 -0.142 0.000 1.985 195 K HA -0.422 nan 4.320 nan 0.000 0.210 195 K C 1.763 178.140 176.600 -0.371 0.000 1.047 195 K CA 3.832 60.040 56.287 -0.132 0.000 0.932 195 K CB -0.130 32.357 32.500 -0.023 0.000 0.716 195 K HN 0.225 8.389 8.250 -0.121 0.013 0.439 196 A N -0.952 121.347 122.820 -0.868 0.000 1.892 196 A HA -0.278 nan 4.320 nan 0.000 0.218 196 A C 2.169 179.497 177.584 -0.428 0.000 1.188 196 A CA 3.023 54.330 52.037 -1.216 0.000 0.631 196 A CB -0.827 17.536 19.000 -1.061 0.000 0.822 196 A HN -0.015 7.682 8.150 -0.754 0.000 0.447 197 L N -1.791 119.263 121.223 -0.281 0.000 2.012 197 L HA -0.398 nan 4.340 nan 0.000 0.210 197 L C 1.428 178.244 176.870 -0.091 0.000 1.073 197 L CA 2.871 57.621 54.840 -0.149 0.000 0.748 197 L CB -0.455 41.529 42.059 -0.125 0.000 0.891 197 L HN 0.263 8.202 8.230 -0.306 0.108 0.431 198 K N -1.711 118.640 120.400 -0.082 0.000 1.969 198 K HA -0.534 nan 4.320 nan 0.000 0.223 198 K C 2.188 178.796 176.600 0.013 0.000 1.048 198 K CA 3.802 60.075 56.287 -0.022 0.000 0.983 198 K CB -0.134 32.365 32.500 -0.002 0.000 0.738 198 K HN 0.173 8.181 8.250 -0.116 0.173 0.446 199 S N -1.402 114.334 115.700 0.059 0.000 2.425 199 S HA -0.464 nan 4.470 nan 0.000 0.256 199 S C 1.716 176.368 174.600 0.086 0.000 1.101 199 S CA 3.286 61.563 58.200 0.127 0.000 1.188 199 S CB -0.749 62.637 63.200 0.311 0.000 1.085 199 S HN -0.175 8.164 8.310 0.049 0.000 0.439 200 S N 2.097 117.836 115.700 0.065 0.000 2.557 200 S HA -0.186 nan 4.470 nan 0.000 0.225 200 S C 2.054 176.668 174.600 0.023 0.000 1.092 200 S CA 2.159 60.383 58.200 0.041 0.000 1.310 200 S CB 0.281 63.488 63.200 0.011 0.000 1.147 200 S HN -0.618 7.724 8.310 0.050 -0.002 0.402 201 L N -0.577 120.649 121.223 0.005 0.000 2.353 201 L HA -0.092 nan 4.340 nan 0.000 0.220 201 L C 2.208 179.083 176.870 0.008 0.000 1.133 201 L CA 1.465 56.306 54.840 0.002 0.000 0.798 201 L CB -0.240 41.813 42.059 -0.010 0.000 0.922 201 L HN -0.580 7.646 8.230 -0.006 0.000 0.445 202 E N -0.969 119.239 120.200 0.013 0.000 2.441 202 E HA -0.119 nan 4.350 nan 0.000 0.210 202 E C 1.087 177.699 176.600 0.021 0.000 1.306 202 E CA -0.274 56.136 56.400 0.017 0.000 1.307 202 E CB -2.301 27.411 29.700 0.020 0.000 1.297 202 E HN 0.019 8.340 8.360 0.015 0.048 0.440 203 E N 0.343 120.554 120.200 0.018 0.000 2.152 203 E HA -0.124 nan 4.350 nan 0.000 0.192 203 E C 0.906 177.514 176.600 0.014 0.000 0.983 203 E CA 1.390 57.801 56.400 0.017 0.000 0.818 203 E CB 0.024 29.733 29.700 0.015 0.000 0.758 203 E HN 0.097 8.344 8.360 0.015 0.122 0.467 204 G N -1.017 107.790 108.800 0.011 0.000 3.496 204 G HA2 0.019 nan 3.960 nan 0.000 0.273 204 G HA3 0.019 nan 3.960 nan 0.000 0.273 204 G C -0.783 174.123 174.900 0.010 0.000 1.279 204 G CA -0.883 44.222 45.100 0.009 0.000 1.041 204 G HN -0.522 7.758 8.290 0.010 0.016 0.539 205 E N -0.459 119.749 120.200 0.013 0.000 4.201 205 E HA -0.633 nan 4.350 nan 0.000 0.197 205 E C -1.080 175.528 176.600 0.013 0.000 1.283 205 E CA 2.319 58.727 56.400 0.014 0.000 2.240 205 E CB -1.260 28.448 29.700 0.013 0.000 1.878 205 E HN -0.396 7.807 8.360 0.015 0.165 0.315 206 E N 1.849 122.056 120.200 0.010 0.000 2.328 206 E HA -0.141 nan 4.350 nan 0.000 0.265 206 E C 0.665 177.269 176.600 0.007 0.000 1.057 206 E CA -0.037 56.368 56.400 0.009 0.000 0.916 206 E CB 0.464 30.169 29.700 0.008 0.000 0.993 206 E HN -0.438 7.887 8.360 0.009 0.041 0.446 207 L N 7.509 128.736 121.223 0.008 0.000 2.376 207 L HA -0.182 nan 4.340 nan 0.000 0.219 207 L C -0.614 176.257 176.870 0.001 0.000 1.133 207 L CA 1.219 56.060 54.840 0.003 0.000 0.816 207 L CB 0.090 42.151 42.059 0.004 0.000 0.933 207 L HN 0.226 8.463 8.230 0.011 0.000 0.449 208 K N -3.029 117.374 120.400 0.006 0.000 1.968 208 K HA -0.350 nan 4.320 nan 0.000 0.393 208 K C -1.729 174.876 176.600 0.008 0.000 1.775 208 K CA 0.736 57.026 56.287 0.006 0.000 0.654 208 K CB -0.662 31.838 32.500 0.001 0.000 1.066 208 K HN -0.679 7.534 8.250 0.008 0.042 0.701 209 A N 0.581 123.404 122.820 0.006 0.000 2.293 209 A HA 0.473 nan 4.320 nan 0.000 0.312 209 A C -2.711 174.873 177.584 -0.001 0.000 1.309 209 A CA -2.461 49.581 52.037 0.010 0.000 0.839 209 A CB 0.732 19.740 19.000 0.015 0.000 1.155 209 A HN 0.092 8.244 8.150 0.003 0.000 0.501 210 P HA 0.211 nan 4.420 nan 0.000 0.276 210 P C -1.781 175.500 177.300 -0.032 0.000 1.244 210 P CA -0.876 62.205 63.100 -0.031 0.000 0.801 210 P CB 0.884 32.554 31.700 -0.050 0.000 1.006 211 E N 1.260 121.432 120.200 -0.047 0.000 2.133 211 E HA 0.352 nan 4.350 nan 0.000 0.274 211 E C -1.772 174.777 176.600 -0.085 0.000 0.930 211 E CA -1.369 55.006 56.400 -0.042 0.000 0.770 211 E CB 2.843 32.523 29.700 -0.033 0.000 1.104 211 E HN 0.368 8.695 8.360 -0.055 0.000 0.403 212 I N 4.707 125.212 120.570 -0.108 0.000 2.582 212 I HA 0.765 nan 4.170 nan 0.000 0.292 212 I C -2.889 173.121 176.117 -0.177 0.000 1.066 212 I CA -2.275 58.883 61.300 -0.237 0.000 1.053 212 I CB 3.678 41.376 38.000 -0.503 0.000 1.241 212 I HN 0.399 8.577 8.210 -0.054 0.000 0.421 213 A N 6.784 129.538 122.820 -0.109 0.000 2.515 213 A HA 0.977 nan 4.320 nan 0.000 0.298 213 A C -2.849 174.850 177.584 0.193 0.000 1.059 213 A CA -1.201 50.912 52.037 0.126 0.000 0.698 213 A CB 3.674 22.774 19.000 0.168 0.000 1.289 213 A HN 1.053 9.017 8.150 -0.130 0.108 0.404 214 S N -0.341 115.554 115.700 0.325 0.000 2.541 214 S HA 0.994 nan 4.470 nan 0.000 0.271 214 S C -2.085 172.475 174.600 -0.066 0.000 1.133 214 S CA -0.881 57.443 58.200 0.207 0.000 0.876 214 S CB 3.391 66.778 63.200 0.310 0.000 1.105 214 S HN 0.946 9.504 8.310 0.413 0.000 0.470 215 I N 0.432 120.763 120.570 -0.399 0.000 2.647 215 I HA 0.517 nan 4.170 nan 0.000 0.295 215 I C -3.062 172.888 176.117 -0.279 0.000 1.078 215 I CA -1.808 59.155 61.300 -0.562 0.000 1.048 215 I CB 3.615 40.867 38.000 -1.247 0.000 1.239 215 I HN 0.762 8.799 8.210 -0.289 0.000 0.421 216 T N 7.567 122.034 114.554 -0.144 0.000 2.887 216 T HA 0.551 nan 4.350 nan 0.000 0.288 216 T C -1.358 173.308 174.700 -0.056 0.000 1.021 216 T CA -2.396 59.657 62.100 -0.077 0.000 1.000 216 T CB 2.242 71.145 68.868 0.059 0.000 1.034 216 T HN 0.193 8.353 8.240 -0.134 0.000 0.467 217 V N 6.126 126.012 119.914 -0.047 0.000 2.752 217 V HA -0.202 nan 4.120 nan 0.000 0.306 217 V C 0.654 176.765 176.094 0.028 0.000 1.099 217 V CA 2.044 64.341 62.300 -0.005 0.000 1.240 217 V CB -0.101 31.716 31.823 -0.009 0.000 0.887 217 V HN 0.643 8.677 8.190 -0.073 0.112 0.499 218 G N 5.717 114.553 108.800 0.061 0.000 2.308 218 G HA2 -0.234 nan 3.960 nan 0.000 0.221 218 G HA3 -0.234 nan 3.960 nan 0.000 0.221 218 G C -1.286 173.682 174.900 0.113 0.000 1.032 218 G CA -0.033 45.111 45.100 0.073 0.000 0.623 218 G HN 0.418 8.754 8.290 0.077 0.000 0.506 219 N N 0.125 118.879 118.700 0.090 0.000 3.102 219 N HA 0.285 nan 4.740 nan 0.000 0.299 219 N C -1.898 173.551 175.510 -0.102 0.000 1.482 219 N CA -1.089 51.993 53.050 0.054 0.000 0.785 219 N CB 1.833 40.326 38.487 0.010 0.000 1.680 219 N HN -0.267 8.077 8.380 0.055 0.069 0.594 220 K N -2.367 117.874 120.400 -0.266 0.000 2.120 220 K HA 0.057 nan 4.320 nan 0.000 0.245 220 K C 0.086 176.560 176.600 -0.210 0.000 1.024 220 K CA 0.097 56.097 56.287 -0.479 0.000 0.906 220 K CB 0.697 32.953 32.500 -0.406 0.000 1.051 220 K HN -0.042 8.116 8.250 -0.153 0.000 0.491 221 Y N -0.120 120.048 120.300 -0.219 0.000 2.578 221 Y HA -0.219 nan 4.550 nan 0.000 0.339 221 Y C -0.094 175.788 175.900 -0.030 0.000 1.231 221 Y CA 2.222 60.276 58.100 -0.077 0.000 1.461 221 Y CB 0.684 39.111 38.460 -0.055 0.000 1.323 221 Y HN -0.426 7.825 8.280 -0.049 0.000 0.590 222 R N 3.608 124.246 120.500 0.231 0.000 2.513 222 R HA 0.416 nan 4.340 nan 0.000 0.301 222 R C -1.926 174.542 176.300 0.281 0.000 0.968 222 R CA -1.409 54.798 56.100 0.178 0.000 0.872 222 R CB 3.282 33.642 30.300 0.100 0.000 1.177 222 R HN 0.686 9.095 8.270 0.231 0.000 0.444 223 I N 6.361 127.053 120.570 0.204 0.000 2.336 223 I HA 0.199 nan 4.170 nan 0.000 0.292 223 I C -0.442 175.821 176.117 0.243 0.000 0.991 223 I CA -1.169 60.266 61.300 0.224 0.000 1.227 223 I CB 1.256 39.328 38.000 0.119 0.000 1.366 223 I HN 0.303 8.594 8.210 0.134 0.000 0.466 224 Y N 8.248 128.566 120.300 0.029 0.000 2.425 224 Y HA -0.232 nan 4.550 nan 0.000 0.331 224 Y C 0.121 176.039 175.900 0.030 0.000 1.157 224 Y CA 0.132 58.248 58.100 0.026 0.000 1.372 224 Y CB 0.315 38.772 38.460 -0.004 0.000 1.253 224 Y HN 0.179 8.768 8.280 0.515 0.000 0.536 225 D N 2.986 123.459 120.400 0.121 0.000 2.313 225 D HA -0.016 nan 4.640 nan 0.000 0.247 225 D C 0.695 177.059 176.300 0.106 0.000 1.094 225 D CA -0.697 53.355 54.000 0.086 0.000 0.925 225 D CB 1.643 42.467 40.800 0.040 0.000 1.188 225 D HN -0.115 8.418 8.370 0.045 -0.136 0.430 226 Q N 3.065 122.912 119.800 0.078 0.000 2.165 226 Q HA -0.513 nan 4.340 nan 0.000 0.215 226 Q C 1.726 177.776 176.000 0.084 0.000 1.010 226 Q CA 3.954 59.801 55.803 0.072 0.000 0.896 226 Q CB -0.030 28.736 28.738 0.047 0.000 0.956 226 Q HN 0.677 8.984 8.270 0.063 0.000 0.413 227 E N -2.149 118.094 120.200 0.071 0.000 2.047 227 E HA -0.299 nan 4.350 nan 0.000 0.191 227 E C 2.078 178.742 176.600 0.106 0.000 0.987 227 E CA 2.725 59.164 56.400 0.066 0.000 0.799 227 E CB -0.589 29.134 29.700 0.038 0.000 0.752 227 E HN -0.077 8.394 8.360 0.058 -0.076 0.449 228 E N -0.082 120.197 120.200 0.132 0.000 2.085 228 E HA -0.322 nan 4.350 nan 0.000 0.194 228 E C 2.400 179.273 176.600 0.456 0.000 0.994 228 E CA 2.820 59.358 56.400 0.229 0.000 0.801 228 E CB 0.130 29.916 29.700 0.143 0.000 0.743 228 E HN -0.685 7.894 8.360 0.101 -0.158 0.453 229 V N 0.125 120.258 119.914 0.366 0.000 2.358 229 V HA -0.356 nan 4.120 nan 0.000 0.246 229 V C 1.408 177.682 176.094 0.300 0.000 1.047 229 V CA 3.677 66.177 62.300 0.333 0.000 1.035 229 V CB -0.308 31.609 31.823 0.156 0.000 0.658 229 V HN 0.014 8.366 8.190 0.269 0.000 0.452 230 K N -0.352 120.162 120.400 0.190 0.000 2.211 230 K HA -0.362 nan 4.320 nan 0.000 0.204 230 K C 1.731 178.398 176.600 0.111 0.000 1.047 230 K CA 2.822 59.182 56.287 0.122 0.000 0.935 230 K CB -0.296 32.250 32.500 0.076 0.000 0.728 230 K HN -0.307 8.043 8.250 0.165 0.000 0.452 231 K N -2.041 118.429 120.400 0.117 0.000 2.057 231 K HA -0.230 nan 4.320 nan 0.000 0.207 231 K C 1.617 178.154 176.600 -0.104 0.000 1.049 231 K CA 2.817 59.074 56.287 -0.050 0.000 0.931 231 K CB 0.232 32.623 32.500 -0.181 0.000 0.714 231 K HN -0.449 7.774 8.250 0.178 0.134 0.440 232 F N -3.313 116.658 119.950 0.035 0.000 2.512 232 F HA -0.140 nan 4.527 nan 0.000 0.296 232 F C 1.011 176.816 175.800 0.008 0.000 1.110 232 F CA 0.620 58.633 58.000 0.021 0.000 1.446 232 F CB 0.327 39.339 39.000 0.021 0.000 1.092 232 F HN -0.696 7.822 8.300 0.544 0.108 0.554 233 L N 0.000 121.343 121.223 0.199 0.000 2.949 233 L HA 0.000 nan 4.340 nan 0.000 0.249 233 L CA 0.000 54.905 54.840 0.108 0.000 0.813 233 L CB 0.000 42.110 42.059 0.085 0.000 0.961 233 L HN 0.000 8.230 8.230 0.232 0.139 0.502