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 2fjr_1_A DATA FIRST_RESID 4 DATA SEQUENCE DSLGWSNVDV LDRICEAYGF SQKIQLANHF DIASSSLSNR YTRGAISYDF DATA SEQUENCE AAHCALETGA NLQWLLTGEG EAFVNNRESS DAKRIEGFTL SEEILKSDKQ DATA SEQUENCE LSVDAQFFTK PLTDGMAIRS EGKIYFVDKQ ASLSDGLWLV DIKGAISIRE DATA SEQUENCE LTKLPGRKLH VAGGKVPFEC GIDDIKTLGR VVGVYSEVN 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.209 176.300 -0.152 0.000 2.045 4 D CA 0.000 53.943 54.000 -0.094 0.000 0.868 4 D CB 0.000 40.748 40.800 -0.087 0.000 0.688 5 S N 1.764 117.306 115.700 -0.263 0.000 3.806 5 S HA 0.309 4.779 4.470 0.000 0.000 0.218 5 S C 0.608 174.980 174.600 -0.379 0.000 1.146 5 S CA -0.434 57.532 58.200 -0.391 0.000 1.030 5 S CB -1.519 61.272 63.200 -0.681 0.000 1.617 5 S HN 0.378 nan 8.310 nan 0.000 0.487 6 L N 1.946 123.057 121.223 -0.186 0.000 2.594 6 L HA 0.125 4.465 4.340 0.000 0.000 0.323 6 L C 1.882 178.722 176.870 -0.049 0.000 1.306 6 L CA 2.030 56.815 54.840 -0.091 0.000 0.841 6 L CB -1.161 40.867 42.059 -0.052 0.000 1.055 6 L HN 0.802 nan 8.230 nan 0.000 0.565 7 G N -1.745 107.081 108.800 0.043 0.000 2.812 7 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 7 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 7 G C -0.209 174.835 174.900 0.240 0.000 1.275 7 G CA -0.030 45.147 45.100 0.128 0.000 0.769 7 G HN 0.497 nan 8.290 nan 0.000 0.527 8 W N 2.713 123.993 121.300 -0.034 0.000 2.443 8 W HA 0.530 5.191 4.660 0.000 0.000 0.335 8 W C 1.023 177.498 176.519 -0.074 0.000 1.382 8 W CA 0.061 57.369 57.345 -0.061 0.000 1.305 8 W CB 0.191 29.612 29.460 -0.064 0.000 1.283 8 W HN 0.432 nan 8.180 nan 0.000 0.567 9 S N 4.686 120.433 115.700 0.078 0.000 2.411 9 S HA 0.049 4.520 4.470 0.000 0.000 0.294 9 S C 1.504 176.072 174.600 -0.054 0.000 1.115 9 S CA -0.588 57.618 58.200 0.010 0.000 1.071 9 S CB 0.006 63.198 63.200 -0.014 0.000 0.967 9 S HN 0.525 nan 8.310 nan 0.000 0.488 10 N N 5.451 124.121 118.700 -0.050 0.000 2.166 10 N HA -0.138 4.602 4.740 0.000 0.000 0.186 10 N C 1.463 176.873 175.510 -0.167 0.000 1.019 10 N CA 1.466 54.440 53.050 -0.128 0.000 0.856 10 N CB -0.696 37.724 38.487 -0.112 0.000 0.993 10 N HN 0.459 nan 8.380 nan 0.000 0.426 11 V N 2.044 121.922 119.914 -0.060 0.000 2.295 11 V HA -0.205 3.915 4.120 0.000 0.000 0.246 11 V C 1.954 178.058 176.094 0.016 0.000 1.049 11 V CA 2.139 64.466 62.300 0.045 0.000 1.024 11 V CB -0.637 31.284 31.823 0.163 0.000 0.648 11 V HN 0.214 nan 8.190 nan 0.000 0.447 12 D N -0.044 120.331 120.400 -0.041 0.000 2.144 12 D HA -0.115 4.525 4.640 0.000 0.000 0.199 12 D C 2.172 178.358 176.300 -0.190 0.000 0.984 12 D CA 1.154 55.098 54.000 -0.093 0.000 0.834 12 D CB -0.319 40.403 40.800 -0.129 0.000 0.955 12 D HN 0.327 nan 8.370 nan 0.000 0.465 13 V N 1.148 120.918 119.914 -0.239 0.000 2.261 13 V HA -0.223 3.897 4.120 0.000 0.000 0.246 13 V C 2.695 178.668 176.094 -0.202 0.000 1.047 13 V CA 1.200 63.321 62.300 -0.299 0.000 1.015 13 V CB -0.538 31.097 31.823 -0.313 0.000 0.642 13 V HN 0.187 nan 8.190 nan 0.000 0.446 14 L N -0.156 120.947 121.223 -0.200 0.000 2.042 14 L HA -0.209 4.131 4.340 0.000 0.000 0.210 14 L C 2.392 179.308 176.870 0.076 0.000 1.076 14 L CA 1.650 56.407 54.840 -0.138 0.000 0.749 14 L CB -0.734 40.937 42.059 -0.647 0.000 0.893 14 L HN 0.359 nan 8.230 nan 0.000 0.432 15 D N -0.248 120.218 120.400 0.110 0.000 2.144 15 D HA -0.131 4.509 4.640 0.000 0.000 0.200 15 D C 2.349 178.708 176.300 0.097 0.000 0.978 15 D CA 0.998 55.105 54.000 0.179 0.000 0.833 15 D CB -0.071 40.828 40.800 0.165 0.000 0.961 15 D HN 0.244 nan 8.370 nan 0.000 0.470 16 R N 0.074 120.536 120.500 -0.063 0.000 2.115 16 R HA 0.058 4.398 4.340 0.000 0.000 0.226 16 R C 2.442 178.744 176.300 0.003 0.000 1.100 16 R CA 0.358 56.355 56.100 -0.172 0.000 0.980 16 R CB -0.079 29.727 30.300 -0.823 0.000 0.875 16 R HN 0.236 nan 8.270 nan 0.000 0.445 17 I N -0.030 120.554 120.570 0.024 0.000 2.252 17 I HA -0.338 3.833 4.170 0.000 0.000 0.245 17 I C 2.255 178.527 176.117 0.259 0.000 1.102 17 I CA 0.981 62.371 61.300 0.151 0.000 1.385 17 I CB -0.215 37.930 38.000 0.241 0.000 1.064 17 I HN 0.257 nan 8.210 nan 0.000 0.414 18 C N 0.304 119.776 119.300 0.287 0.000 2.429 18 C HA -0.174 4.286 4.460 0.000 0.000 0.277 18 C C 2.752 177.863 174.990 0.201 0.000 1.262 18 C CA 0.975 60.193 59.018 0.334 0.000 1.733 18 C CB -0.947 27.011 27.740 0.365 0.000 2.010 18 C HN 0.512 nan 8.230 nan 0.000 0.483 19 E N 0.787 121.117 120.200 0.216 0.000 2.077 19 E HA -0.195 4.155 4.350 0.000 0.000 0.193 19 E C 2.225 178.939 176.600 0.190 0.000 0.989 19 E CA 1.324 57.859 56.400 0.224 0.000 0.800 19 E CB -0.161 29.743 29.700 0.340 0.000 0.746 19 E HN 0.606 nan 8.360 nan 0.000 0.452 20 A N -0.043 122.904 122.820 0.211 0.000 1.933 20 A HA -0.175 4.145 4.320 0.000 0.000 0.218 20 A C 1.737 179.276 177.584 -0.076 0.000 1.175 20 A CA 1.289 53.413 52.037 0.146 0.000 0.628 20 A CB -0.764 18.258 19.000 0.036 0.000 0.814 20 A HN 0.446 nan 8.150 nan 0.000 0.444 21 Y N -1.082 119.053 120.300 -0.276 0.000 2.544 21 Y HA 0.283 4.833 4.550 0.000 0.000 0.286 21 Y C 1.864 177.394 175.900 -0.616 0.000 1.141 21 Y CA 0.567 58.258 58.100 -0.682 0.000 1.299 21 Y CB 0.182 37.656 38.460 -1.644 0.000 1.030 21 Y HN 0.480 nan 8.280 nan 0.000 0.543 22 G N -0.251 108.443 108.800 -0.177 0.000 2.137 22 G HA2 -0.279 3.681 3.960 0.000 0.000 0.237 22 G HA3 -0.279 3.681 3.960 0.000 0.000 0.237 22 G C -0.303 174.658 174.900 0.102 0.000 1.002 22 G CA -0.447 44.632 45.100 -0.034 0.000 0.702 22 G HN 0.109 nan 8.290 nan 0.000 0.515 23 F N 1.549 121.571 119.950 0.120 0.000 2.438 23 F HA 0.504 5.031 4.527 0.000 0.000 0.356 23 F C 1.667 177.515 175.800 0.080 0.000 1.099 23 F CA -0.906 57.142 58.000 0.080 0.000 1.185 23 F CB 1.554 40.595 39.000 0.068 0.000 1.115 23 F HN 0.154 nan 8.300 nan 0.000 0.526 24 S N 1.261 117.114 115.700 0.254 0.000 2.503 24 S HA 0.141 4.611 4.470 0.000 0.000 0.217 24 S C 0.266 174.936 174.600 0.118 0.000 0.999 24 S CA -0.084 58.209 58.200 0.154 0.000 0.914 24 S CB -0.105 63.159 63.200 0.106 0.000 0.782 24 S HN 0.690 nan 8.310 nan 0.000 0.520 25 Q N 0.240 120.100 119.800 0.099 0.000 2.375 25 Q HA 0.439 4.779 4.340 0.000 0.000 0.271 25 Q C -0.265 175.755 176.000 0.034 0.000 1.074 25 Q CA -0.742 55.087 55.803 0.043 0.000 0.808 25 Q CB 1.981 30.720 28.738 0.001 0.000 1.327 25 Q HN 0.045 nan 8.270 nan 0.000 0.441 26 K N 0.642 121.063 120.400 0.035 0.000 2.160 26 K HA -0.198 4.123 4.320 0.000 0.000 0.206 26 K C 1.717 178.330 176.600 0.022 0.000 1.047 26 K CA 1.257 57.585 56.287 0.068 0.000 0.930 26 K CB -0.114 32.384 32.500 -0.005 0.000 0.720 26 K HN 0.485 nan 8.250 nan 0.000 0.450 27 I N 2.031 122.581 120.570 -0.034 0.000 2.454 27 I HA -0.283 3.887 4.170 0.000 0.000 0.254 27 I C 1.960 177.976 176.117 -0.169 0.000 1.156 27 I CA 1.541 62.803 61.300 -0.064 0.000 1.433 27 I CB -0.071 37.895 38.000 -0.057 0.000 1.082 27 I HN 0.167 nan 8.210 nan 0.000 0.432 28 Q N -0.635 118.984 119.800 -0.302 0.000 2.119 28 Q HA -0.202 4.138 4.340 0.000 0.000 0.201 28 Q C 2.159 177.628 176.000 -0.885 0.000 0.972 28 Q CA 1.601 56.993 55.803 -0.685 0.000 0.847 28 Q CB -0.316 27.810 28.738 -1.021 0.000 0.903 28 Q HN 0.482 nan 8.270 nan 0.000 0.433 29 L N 0.561 121.487 121.223 -0.495 0.000 2.056 29 L HA -0.058 4.282 4.340 0.000 0.000 0.207 29 L C 2.150 178.994 176.870 -0.043 0.000 1.078 29 L CA 1.951 56.713 54.840 -0.130 0.000 0.749 29 L CB -0.842 41.364 42.059 0.245 0.000 0.901 29 L HN 0.106 nan 8.230 nan 0.000 0.433 30 A N -0.333 122.498 122.820 0.019 0.000 1.883 30 A HA -0.279 4.041 4.320 0.000 0.000 0.217 30 A C 2.136 179.715 177.584 -0.008 0.000 1.186 30 A CA 2.170 54.255 52.037 0.081 0.000 0.624 30 A CB -0.982 18.066 19.000 0.080 0.000 0.822 30 A HN 0.591 nan 8.150 nan 0.000 0.444 31 N N -1.189 117.445 118.700 -0.110 0.000 2.084 31 N HA -0.164 4.576 4.740 0.000 0.000 0.190 31 N C 1.764 177.151 175.510 -0.204 0.000 1.030 31 N CA 1.435 54.399 53.050 -0.143 0.000 0.849 31 N CB -0.470 37.907 38.487 -0.183 0.000 1.012 31 N HN 0.674 nan 8.380 nan 0.000 0.423 32 H N -0.833 117.997 119.070 -0.399 0.000 2.352 32 H HA -0.092 4.464 4.556 0.000 0.000 0.299 32 H C 0.565 175.533 175.328 -0.600 0.000 1.097 32 H CA 1.344 57.070 56.048 -0.536 0.000 1.311 32 H CB -0.190 29.132 29.762 -0.733 0.000 1.377 32 H HN 0.288 nan 8.280 nan 0.000 0.504 33 F N 0.565 120.387 119.950 -0.213 0.000 2.645 33 F HA 0.087 4.615 4.527 0.000 0.000 0.300 33 F C 0.506 176.244 175.800 -0.103 0.000 1.115 33 F CA 0.100 57.961 58.000 -0.232 0.000 1.355 33 F CB 0.271 38.980 39.000 -0.486 0.000 1.026 33 F HN 0.059 nan 8.300 nan 0.000 0.536 34 D N 2.270 122.673 120.400 0.005 0.000 2.689 34 D HA -0.229 4.411 4.640 0.000 0.000 0.237 34 D C -0.352 175.996 176.300 0.081 0.000 1.148 34 D CA 0.767 54.780 54.000 0.021 0.000 0.656 34 D CB -0.917 39.886 40.800 0.005 0.000 1.050 34 D HN 0.513 nan 8.370 nan 0.000 0.426 35 I N -3.951 116.686 120.570 0.112 0.000 3.002 35 I HA 0.841 5.011 4.170 0.000 0.000 0.310 35 I C 0.293 176.465 176.117 0.092 0.000 1.087 35 I CA -1.278 60.100 61.300 0.129 0.000 1.017 35 I CB 1.987 40.117 38.000 0.217 0.000 1.226 35 I HN 0.023 nan 8.210 nan 0.000 0.443 36 A N 2.227 125.094 122.820 0.079 0.000 2.386 36 A HA 0.291 4.612 4.320 0.000 0.000 0.248 36 A C 1.331 178.958 177.584 0.072 0.000 1.082 36 A CA 0.344 52.415 52.037 0.057 0.000 0.789 36 A CB 0.779 19.806 19.000 0.046 0.000 1.025 36 A HN 0.942 nan 8.150 nan 0.000 0.490 37 S N 0.794 116.524 115.700 0.051 0.000 2.383 37 S HA -0.195 4.276 4.470 0.000 0.000 0.229 37 S C 2.167 176.808 174.600 0.069 0.000 1.030 37 S CA 2.492 60.726 58.200 0.057 0.000 1.002 37 S CB -0.644 62.572 63.200 0.028 0.000 0.829 37 S HN 1.433 nan 8.310 nan 0.000 0.467 38 S N 0.358 116.091 115.700 0.054 0.000 2.399 38 S HA -0.028 4.442 4.470 0.000 0.000 0.231 38 S C 2.011 176.653 174.600 0.070 0.000 1.022 38 S CA 1.459 59.691 58.200 0.053 0.000 0.983 38 S CB -0.813 62.410 63.200 0.037 0.000 0.803 38 S HN 0.492 nan 8.310 nan 0.000 0.480 39 S N 1.695 117.443 115.700 0.079 0.000 2.383 39 S HA 0.079 4.549 4.470 0.000 0.000 0.227 39 S C 1.685 176.358 174.600 0.123 0.000 1.026 39 S CA 1.074 59.326 58.200 0.087 0.000 0.981 39 S CB -0.556 62.700 63.200 0.092 0.000 0.818 39 S HN 0.469 nan 8.310 nan 0.000 0.472 40 L N 1.821 123.147 121.223 0.171 0.000 2.056 40 L HA 0.015 4.355 4.340 0.000 0.000 0.207 40 L C 2.132 179.175 176.870 0.289 0.000 1.078 40 L CA 1.611 56.606 54.840 0.259 0.000 0.749 40 L CB -0.975 41.264 42.059 0.301 0.000 0.901 40 L HN 0.125 nan 8.230 nan 0.000 0.433 41 S N -0.027 115.791 115.700 0.197 0.000 2.370 41 S HA -0.226 4.244 4.470 0.000 0.000 0.226 41 S C 1.878 176.578 174.600 0.167 0.000 1.033 41 S CA 1.493 59.795 58.200 0.169 0.000 1.011 41 S CB -0.770 62.475 63.200 0.075 0.000 0.852 41 S HN 0.664 nan 8.310 nan 0.000 0.457 42 N N 1.276 120.043 118.700 0.112 0.000 2.166 42 N HA -0.127 4.613 4.740 0.000 0.000 0.186 42 N C 1.793 177.339 175.510 0.060 0.000 1.019 42 N CA 0.856 53.950 53.050 0.073 0.000 0.856 42 N CB -0.064 38.450 38.487 0.044 0.000 0.993 42 N HN 0.369 nan 8.380 nan 0.000 0.426 43 R N -0.831 119.703 120.500 0.057 0.000 2.120 43 R HA -0.121 4.219 4.340 0.000 0.000 0.234 43 R C 1.843 178.113 176.300 -0.049 0.000 1.123 43 R CA 1.302 57.376 56.100 -0.043 0.000 0.975 43 R CB -0.263 29.970 30.300 -0.112 0.000 0.866 43 R HN 0.381 nan 8.270 nan 0.000 0.446 44 Y N -0.140 120.167 120.300 0.011 0.000 2.286 44 Y HA -0.117 4.433 4.550 0.000 0.000 0.293 44 Y C 2.558 178.461 175.900 0.005 0.000 1.124 44 Y CA 1.364 59.472 58.100 0.014 0.000 1.178 44 Y CB -0.012 38.467 38.460 0.030 0.000 1.010 44 Y HN -0.016 nan 8.280 nan 0.000 0.536 45 T N 0.561 115.213 114.554 0.164 0.000 2.812 45 T HA -0.102 4.248 4.350 0.000 0.000 0.264 45 T C 0.894 175.624 174.700 0.050 0.000 1.042 45 T CA 0.439 62.595 62.100 0.092 0.000 1.140 45 T CB -0.309 68.601 68.868 0.070 0.000 0.870 45 T HN 0.266 nan 8.240 nan 0.000 0.445 46 R N 0.936 121.454 120.500 0.029 0.000 2.738 46 R HA 0.333 4.673 4.340 0.000 0.000 0.268 46 R C 1.556 177.855 176.300 -0.003 0.000 1.062 46 R CA 0.306 56.410 56.100 0.006 0.000 1.158 46 R CB 0.291 30.583 30.300 -0.012 0.000 1.046 46 R HN 0.133 nan 8.270 nan 0.000 0.493 47 G N 1.223 110.022 108.800 -0.002 0.000 2.430 47 G HA2 -0.039 3.921 3.960 0.000 0.000 0.216 47 G HA3 -0.039 3.921 3.960 0.000 0.000 0.216 47 G C 0.429 175.324 174.900 -0.007 0.000 1.146 47 G CA 0.219 45.319 45.100 0.000 0.000 0.793 47 G HN 0.883 nan 8.290 nan 0.000 0.537 48 A N 1.111 123.923 122.820 -0.013 0.000 2.488 48 A HA 0.451 4.771 4.320 0.000 0.000 0.249 48 A C 0.418 177.970 177.584 -0.053 0.000 1.083 48 A CA -0.341 51.693 52.037 -0.006 0.000 0.768 48 A CB 0.184 19.185 19.000 0.000 0.000 1.017 48 A HN 0.146 nan 8.150 nan 0.000 0.496 49 I N 1.931 122.469 120.570 -0.053 0.000 2.692 49 I HA 0.007 4.177 4.170 0.000 0.000 0.284 49 I C 0.883 176.831 176.117 -0.283 0.000 1.159 49 I CA 0.531 61.687 61.300 -0.240 0.000 1.423 49 I CB 0.910 38.610 38.000 -0.501 0.000 1.380 49 I HN 0.564 nan 8.210 nan 0.000 0.580 50 S N 6.435 121.929 115.700 -0.343 0.000 4.087 50 S HA 0.128 4.598 4.470 0.000 0.000 0.213 50 S C 1.001 175.457 174.600 -0.240 0.000 1.415 50 S CA -0.406 57.592 58.200 -0.337 0.000 0.893 50 S CB -0.530 62.392 63.200 -0.463 0.000 1.529 50 S HN 0.384 nan 8.310 nan 0.000 0.457 51 Y N 1.990 122.247 120.300 -0.071 0.000 2.274 51 Y HA -0.216 4.334 4.550 0.000 0.000 0.290 51 Y C 2.340 178.247 175.900 0.012 0.000 1.145 51 Y CA 1.352 59.448 58.100 -0.007 0.000 1.203 51 Y CB -0.246 38.221 38.460 0.012 0.000 0.984 51 Y HN 0.531 nan 8.280 nan 0.000 0.533 52 D N -0.523 119.949 120.400 0.119 0.000 2.097 52 D HA -0.223 4.417 4.640 0.000 0.000 0.195 52 D C 1.739 178.213 176.300 0.290 0.000 0.989 52 D CA 1.380 55.483 54.000 0.171 0.000 0.827 52 D CB -1.057 39.795 40.800 0.086 0.000 0.966 52 D HN 0.201 nan 8.370 nan 0.000 0.456 53 F N 1.543 121.406 119.950 -0.145 0.000 2.186 53 F HA 0.202 4.730 4.527 0.000 0.000 0.299 53 F C 2.807 178.651 175.800 0.072 0.000 1.090 53 F CA 0.189 58.036 58.000 -0.255 0.000 1.307 53 F CB -1.228 37.599 39.000 -0.289 0.000 1.019 53 F HN 0.094 nan 8.300 nan 0.000 0.489 54 A N 0.093 123.045 122.820 0.220 0.000 1.902 54 A HA -0.027 4.293 4.320 0.000 0.000 0.217 54 A C 2.503 180.167 177.584 0.133 0.000 1.181 54 A CA 1.854 53.965 52.037 0.122 0.000 0.623 54 A CB -1.179 17.817 19.000 -0.007 0.000 0.818 54 A HN 0.267 nan 8.150 nan 0.000 0.443 55 A N -1.108 121.794 122.820 0.137 0.000 1.877 55 A HA -0.201 4.119 4.320 0.000 0.000 0.216 55 A C 2.075 179.669 177.584 0.016 0.000 1.186 55 A CA 1.588 53.653 52.037 0.048 0.000 0.620 55 A CB -0.964 18.031 19.000 -0.009 0.000 0.822 55 A HN 0.665 nan 8.150 nan 0.000 0.443 56 H N -1.424 117.790 119.070 0.240 0.000 2.423 56 H HA -0.131 4.425 4.556 0.000 0.000 0.297 56 H C 2.420 177.959 175.328 0.350 0.000 1.075 56 H CA 1.346 57.596 56.048 0.336 0.000 1.342 56 H CB -0.487 29.578 29.762 0.504 0.000 1.395 56 H HN 0.633 nan 8.280 nan 0.000 0.530 57 C N 1.075 120.625 119.300 0.416 0.000 2.446 57 C HA -0.012 4.448 4.460 0.000 0.000 0.277 57 C C 3.112 178.091 174.990 -0.020 0.000 1.275 57 C CA 1.005 60.101 59.018 0.129 0.000 1.727 57 C CB -1.242 26.554 27.740 0.093 0.000 2.010 57 C HN 0.579 nan 8.230 nan 0.000 0.486 58 A N 0.622 123.459 122.820 0.029 0.000 1.859 58 A HA -0.110 4.210 4.320 0.000 0.000 0.217 58 A C 1.997 179.591 177.584 0.016 0.000 1.198 58 A CA 2.096 54.129 52.037 -0.005 0.000 0.629 58 A CB -0.876 18.127 19.000 0.005 0.000 0.830 58 A HN 0.528 nan 8.150 nan 0.000 0.446 59 L N -0.181 121.068 121.223 0.045 0.000 2.042 59 L HA -0.188 4.153 4.340 0.000 0.000 0.210 59 L C 2.443 179.369 176.870 0.093 0.000 1.076 59 L CA 2.236 57.113 54.840 0.062 0.000 0.749 59 L CB -1.001 41.095 42.059 0.062 0.000 0.893 59 L HN 0.506 nan 8.230 nan 0.000 0.432 60 E N -1.412 118.867 120.200 0.131 0.000 2.112 60 E HA -0.114 4.236 4.350 0.000 0.000 0.190 60 E C 1.879 178.515 176.600 0.059 0.000 0.979 60 E CA 1.459 57.944 56.400 0.140 0.000 0.814 60 E CB 0.006 29.872 29.700 0.276 0.000 0.762 60 E HN 0.623 nan 8.360 nan 0.000 0.460 61 T N -3.950 110.593 114.554 -0.019 0.000 3.001 61 T HA 0.279 4.629 4.350 0.000 0.000 0.251 61 T C 1.537 176.375 174.700 0.230 0.000 1.040 61 T CA 0.414 62.536 62.100 0.036 0.000 0.985 61 T CB 0.884 69.716 68.868 -0.059 0.000 1.011 61 T HN 0.233 nan 8.240 nan 0.000 0.509 62 G N 1.642 110.512 108.800 0.118 0.000 2.162 62 G HA2 -0.067 3.894 3.960 0.000 0.000 0.260 62 G HA3 -0.067 3.894 3.960 0.000 0.000 0.260 62 G C 0.369 175.264 174.900 -0.009 0.000 0.976 62 G CA 0.008 45.176 45.100 0.115 0.000 0.655 62 G HN 1.229 nan 8.290 nan 0.000 0.533 63 A N -0.033 122.663 122.820 -0.206 0.000 2.483 63 A HA 0.470 4.790 4.320 0.000 0.000 0.238 63 A C 0.809 178.201 177.584 -0.319 0.000 1.070 63 A CA 0.373 51.976 52.037 -0.725 0.000 0.770 63 A CB 0.214 18.871 19.000 -0.572 0.000 1.008 63 A HN 0.650 nan 8.150 nan 0.000 0.497 64 N N 2.426 120.938 118.700 -0.313 0.000 2.438 64 N HA -0.013 4.728 4.740 0.000 0.000 0.267 64 N C 1.054 176.571 175.510 0.011 0.000 1.222 64 N CA -0.085 52.907 53.050 -0.097 0.000 0.930 64 N CB 0.376 38.817 38.487 -0.077 0.000 1.083 64 N HN 0.721 nan 8.380 nan 0.000 0.476 65 L N 3.243 124.461 121.223 -0.008 0.000 1.990 65 L HA -0.282 4.058 4.340 0.000 0.000 0.213 65 L C 2.460 179.305 176.870 -0.041 0.000 1.072 65 L CA 1.799 56.633 54.840 -0.010 0.000 0.755 65 L CB -0.330 41.737 42.059 0.013 0.000 0.889 65 L HN 0.679 nan 8.230 nan 0.000 0.432 66 Q N -0.482 119.311 119.800 -0.012 0.000 2.112 66 Q HA -0.308 4.032 4.340 0.000 0.000 0.206 66 Q C 1.880 177.820 176.000 -0.100 0.000 0.987 66 Q CA 2.629 58.406 55.803 -0.043 0.000 0.858 66 Q CB -0.774 27.973 28.738 0.014 0.000 0.905 66 Q HN 0.564 nan 8.270 nan 0.000 0.420 67 W N 0.115 121.306 121.300 -0.182 0.000 2.381 67 W HA -0.067 4.593 4.660 0.000 0.000 0.301 67 W C 1.478 177.860 176.519 -0.228 0.000 1.205 67 W CA 1.467 58.695 57.345 -0.195 0.000 1.285 67 W CB -0.310 29.035 29.460 -0.191 0.000 1.133 67 W HN 0.232 nan 8.180 nan 0.000 0.521 68 L N 0.234 121.243 121.223 -0.357 0.000 2.012 68 L HA -0.266 4.075 4.340 0.000 0.000 0.210 68 L C 2.475 178.968 176.870 -0.627 0.000 1.073 68 L CA 1.569 56.061 54.840 -0.580 0.000 0.748 68 L CB -0.958 40.961 42.059 -0.233 0.000 0.891 68 L HN 0.072 nan 8.230 nan 0.000 0.431 69 L N -1.209 119.670 121.223 -0.573 0.000 2.179 69 L HA -0.095 4.245 4.340 0.000 0.000 0.208 69 L C 2.448 178.644 176.870 -1.123 0.000 1.096 69 L CA 1.597 55.934 54.840 -0.837 0.000 0.779 69 L CB -0.550 40.956 42.059 -0.920 0.000 0.922 69 L HN 0.425 nan 8.230 nan 0.000 0.443 70 T N -5.492 108.540 114.554 -0.869 0.000 2.955 70 T HA 0.295 4.645 4.350 0.000 0.000 0.251 70 T C 1.489 175.910 174.700 -0.465 0.000 1.002 70 T CA 0.538 62.217 62.100 -0.701 0.000 0.970 70 T CB 0.949 69.547 68.868 -0.450 0.000 1.091 70 T HN 0.335 nan 8.240 nan 0.000 0.495 71 G N 1.447 109.908 108.800 -0.565 0.000 2.179 71 G HA2 -0.228 3.732 3.960 0.000 0.000 0.260 71 G HA3 -0.228 3.732 3.960 0.000 0.000 0.260 71 G C -0.214 174.657 174.900 -0.047 0.000 0.977 71 G CA 0.151 44.946 45.100 -0.507 0.000 0.641 71 G HN 0.679 nan 8.290 nan 0.000 0.533 72 E N 0.278 120.464 120.200 -0.023 0.000 2.354 72 E HA 0.466 4.816 4.350 0.000 0.000 0.269 72 E C 1.181 177.901 176.600 0.199 0.000 1.036 72 E CA 0.556 57.004 56.400 0.079 0.000 0.876 72 E CB 0.900 30.615 29.700 0.025 0.000 1.009 72 E HN 1.338 nan 8.360 nan 0.000 0.416 73 G N 2.799 111.686 108.800 0.144 0.000 2.498 73 G HA2 -0.303 3.657 3.960 0.000 0.000 0.251 73 G HA3 -0.303 3.657 3.960 0.000 0.000 0.251 73 G C -0.370 174.554 174.900 0.040 0.000 1.170 73 G CA 0.126 45.278 45.100 0.087 0.000 0.944 73 G HN 0.608 nan 8.290 nan 0.000 0.567 74 E N -0.820 119.283 120.200 -0.162 0.000 2.390 74 E HA 0.616 4.966 4.350 0.000 0.000 0.277 74 E C 1.092 177.104 176.600 -0.981 0.000 0.939 74 E CA -0.006 56.073 56.400 -0.535 0.000 0.769 74 E CB 1.582 31.105 29.700 -0.295 0.000 1.251 74 E HN 1.208 nan 8.360 nan 0.000 0.450 75 A N 3.140 124.924 122.820 -1.725 0.000 1.852 75 A HA -0.094 4.226 4.320 0.000 0.000 0.217 75 A C 0.175 177.097 177.584 -1.103 0.000 1.215 75 A CA 1.430 52.386 52.037 -1.801 0.000 0.641 75 A CB -0.357 17.652 19.000 -1.652 0.000 0.838 75 A HN 0.421 nan 8.150 nan 0.000 0.450 76 F N -3.826 115.858 119.950 -0.444 0.000 2.579 76 F HA 0.542 5.070 4.527 0.000 0.000 0.324 76 F C 0.955 176.638 175.800 -0.196 0.000 1.058 76 F CA -0.762 57.088 58.000 -0.251 0.000 0.944 76 F CB 1.839 40.718 39.000 -0.202 0.000 1.245 76 F HN -0.096 nan 8.300 nan 0.000 0.477 77 V N 0.579 120.529 119.914 0.060 0.000 2.398 77 V HA 0.030 4.150 4.120 0.000 0.000 0.236 77 V C 0.628 176.729 176.094 0.011 0.000 1.054 77 V CA 1.374 63.677 62.300 0.006 0.000 1.060 77 V CB -0.249 31.570 31.823 -0.005 0.000 0.707 77 V HN 0.829 nan 8.190 nan 0.000 0.480 78 N N -1.546 117.165 118.700 0.019 0.000 2.496 78 N HA 0.120 4.860 4.740 0.000 0.000 0.262 78 N C 0.361 175.859 175.510 -0.020 0.000 0.981 78 N CA -0.085 52.961 53.050 -0.008 0.000 0.903 78 N CB 0.118 38.598 38.487 -0.012 0.000 1.737 78 N HN 0.354 nan 8.380 nan 0.000 0.715 79 N N 1.399 120.099 118.700 -0.001 0.000 2.530 79 N HA 0.248 4.988 4.740 0.000 0.000 0.277 79 N C -0.205 175.293 175.510 -0.019 0.000 1.168 79 N CA 0.011 53.053 53.050 -0.014 0.000 0.979 79 N CB 0.508 38.996 38.487 0.001 0.000 1.141 79 N HN 0.085 nan 8.380 nan 0.000 0.459 80 R N -0.346 120.112 120.500 -0.071 0.000 3.946 80 R HA -0.249 4.091 4.340 0.000 0.000 0.329 80 R C -0.761 175.288 176.300 -0.419 0.000 1.209 80 R CA 0.794 56.814 56.100 -0.134 0.000 0.909 80 R CB -1.843 28.451 30.300 -0.010 0.000 1.355 80 R HN 0.758 nan 8.270 nan 0.000 0.539 81 E N 0.935 120.902 120.200 -0.388 0.000 2.491 81 E HA -0.020 4.330 4.350 0.000 0.000 0.250 81 E C 0.797 176.914 176.600 -0.805 0.000 1.061 81 E CA 0.918 56.956 56.400 -0.603 0.000 0.942 81 E CB 0.363 29.923 29.700 -0.233 0.000 0.957 81 E HN 0.312 nan 8.360 nan 0.000 0.480 82 S N 2.709 117.527 115.700 -1.469 0.000 1.552 82 S HA -0.396 4.074 4.470 0.000 0.000 0.237 82 S C 0.865 175.125 174.600 -0.567 0.000 0.756 82 S CA 1.789 59.521 58.200 -0.779 0.000 1.349 82 S CB -1.507 61.477 63.200 -0.360 0.000 1.675 82 S HN 1.048 nan 8.310 nan 0.000 0.517 83 S N -0.211 115.239 115.700 -0.416 0.000 3.961 83 S HA -0.217 4.253 4.470 0.000 0.000 0.627 83 S C 0.284 174.830 174.600 -0.089 0.000 2.148 83 S CA 2.124 60.195 58.200 -0.216 0.000 4.099 83 S CB -1.495 61.586 63.200 -0.199 0.000 0.219 83 S HN 1.013 nan 8.310 nan 0.000 0.744 84 D N -1.478 118.906 120.400 -0.028 0.000 1.834 84 D HA 0.383 5.023 4.640 0.000 0.000 0.070 84 D C -0.463 175.853 176.300 0.027 0.000 1.470 84 D CA 0.569 54.591 54.000 0.036 0.000 0.696 84 D CB -0.248 40.662 40.800 0.184 0.000 3.186 84 D HN 1.108 nan 8.370 nan 0.000 0.193 85 A N 0.047 122.929 122.820 0.104 0.000 2.488 85 A HA 0.657 4.977 4.320 0.000 0.000 0.298 85 A C -0.104 177.538 177.584 0.096 0.000 1.044 85 A CA -0.194 51.894 52.037 0.086 0.000 0.693 85 A CB 2.660 21.685 19.000 0.043 0.000 1.272 85 A HN 0.043 nan 8.150 nan 0.000 0.402 86 K N 0.419 120.850 120.400 0.053 0.000 2.412 86 K HA 0.286 4.606 4.320 0.000 0.000 0.201 86 K C 0.162 176.775 176.600 0.021 0.000 1.275 86 K CA 0.960 57.260 56.287 0.022 0.000 0.910 86 K CB 0.480 32.990 32.500 0.016 0.000 1.346 86 K HN 0.688 nan 8.250 nan 0.000 0.490 87 R N 0.740 121.265 120.500 0.042 0.000 2.439 87 R HA 0.500 4.840 4.340 0.000 0.000 0.310 87 R C -0.804 175.536 176.300 0.068 0.000 0.955 87 R CA -0.441 55.686 56.100 0.044 0.000 0.853 87 R CB 1.787 32.111 30.300 0.041 0.000 1.171 87 R HN 0.039 nan 8.270 nan 0.000 0.449 88 I N 2.016 122.633 120.570 0.078 0.000 2.509 88 I HA 0.198 4.369 4.170 0.000 0.000 0.293 88 I C 0.286 176.446 176.117 0.072 0.000 1.020 88 I CA -1.137 60.225 61.300 0.104 0.000 1.088 88 I CB 2.049 40.156 38.000 0.177 0.000 1.267 88 I HN 0.329 nan 8.210 nan 0.000 0.430 89 E N 3.984 124.229 120.200 0.074 0.000 2.465 89 E HA 0.156 4.506 4.350 0.000 0.000 0.260 89 E C 0.160 176.726 176.600 -0.057 0.000 0.980 89 E CA 0.167 56.552 56.400 -0.025 0.000 0.927 89 E CB 1.008 30.732 29.700 0.040 0.000 0.934 89 E HN 0.806 nan 8.360 nan 0.000 0.459 90 G N 1.809 110.433 108.800 -0.293 0.000 2.432 90 G HA2 0.651 4.611 3.960 0.000 0.000 0.331 90 G HA3 0.651 4.611 3.960 0.000 0.000 0.331 90 G C -1.074 173.491 174.900 -0.558 0.000 1.170 90 G CA -0.435 44.541 45.100 -0.207 0.000 0.943 90 G HN 0.281 nan 8.290 nan 0.000 0.483 91 F N -1.214 118.724 119.950 -0.021 0.000 2.685 91 F HA 0.636 5.164 4.527 0.000 0.000 0.315 91 F C 0.173 175.969 175.800 -0.007 0.000 1.126 91 F CA -0.784 57.209 58.000 -0.011 0.000 0.950 91 F CB 2.315 41.306 39.000 -0.014 0.000 1.360 91 F HN 0.385 nan 8.300 nan 0.000 0.469 92 T N 2.178 116.860 114.554 0.213 0.000 2.863 92 T HA 0.641 4.991 4.350 0.000 0.000 0.285 92 T C -1.836 172.933 174.700 0.114 0.000 1.009 92 T CA -0.430 61.746 62.100 0.127 0.000 0.989 92 T CB 1.662 70.578 68.868 0.080 0.000 1.004 92 T HN 0.463 nan 8.240 nan 0.000 0.455 93 L N 3.141 124.410 121.223 0.077 0.000 2.343 93 L HA 0.828 5.168 4.340 0.000 0.000 0.278 93 L C -0.656 176.235 176.870 0.035 0.000 0.996 93 L CA 0.011 54.874 54.840 0.038 0.000 0.831 93 L CB 1.467 43.524 42.059 -0.002 0.000 1.232 93 L HN 0.605 nan 8.230 nan 0.000 0.413 94 S N 3.576 119.293 115.700 0.029 0.000 2.543 94 S HA 0.499 4.969 4.470 0.000 0.000 0.271 94 S C -0.535 174.076 174.600 0.019 0.000 1.148 94 S CA -0.275 57.941 58.200 0.026 0.000 0.914 94 S CB 0.889 64.109 63.200 0.032 0.000 1.096 94 S HN 0.767 nan 8.310 nan 0.000 0.471 95 E N 2.445 122.653 120.200 0.014 0.000 2.476 95 E HA -0.199 4.151 4.350 0.000 0.000 0.251 95 E C -0.269 176.334 176.600 0.006 0.000 1.130 95 E CA 0.906 57.312 56.400 0.010 0.000 0.736 95 E CB -1.515 28.192 29.700 0.012 0.000 1.298 95 E HN 0.861 nan 8.360 nan 0.000 0.400 96 E N -2.226 117.976 120.200 0.002 0.000 3.170 96 E HA -0.251 4.099 4.350 0.000 0.000 0.284 96 E C -0.117 176.482 176.600 -0.002 0.000 0.967 96 E CA 1.181 57.579 56.400 -0.004 0.000 0.919 96 E CB -1.122 28.576 29.700 -0.004 0.000 1.469 96 E HN 0.489 nan 8.360 nan 0.000 0.444 97 I N 1.212 121.786 120.570 0.005 0.000 2.406 97 I HA 0.324 4.494 4.170 0.000 0.000 0.290 97 I C -0.284 175.847 176.117 0.023 0.000 0.999 97 I CA -1.022 60.285 61.300 0.013 0.000 1.124 97 I CB 1.346 39.357 38.000 0.018 0.000 1.289 97 I HN -0.056 nan 8.210 nan 0.000 0.441 98 L N 8.044 129.282 121.223 0.024 0.000 2.287 98 L HA 0.495 4.835 4.340 0.000 0.000 0.287 98 L C -0.841 176.099 176.870 0.115 0.000 1.022 98 L CA 0.038 54.907 54.840 0.048 0.000 0.814 98 L CB 0.539 42.584 42.059 -0.024 0.000 1.217 98 L HN 0.459 nan 8.230 nan 0.000 0.420 99 K N 3.346 123.846 120.400 0.168 0.000 2.316 99 K HA 0.503 4.823 4.320 0.000 0.000 0.251 99 K C -0.363 176.364 176.600 0.212 0.000 0.934 99 K CA -0.792 55.593 56.287 0.163 0.000 0.802 99 K CB 1.867 34.418 32.500 0.085 0.000 1.171 99 K HN 0.533 nan 8.250 nan 0.000 0.426 100 S N 1.495 117.265 115.700 0.118 0.000 2.568 100 S HA 0.019 4.489 4.470 0.000 0.000 0.282 100 S C -0.208 174.292 174.600 -0.167 0.000 1.338 100 S CA 0.140 58.233 58.200 -0.177 0.000 1.045 100 S CB 0.375 63.480 63.200 -0.157 0.000 0.873 100 S HN 0.593 nan 8.310 nan 0.000 0.516 101 D N 0.034 120.260 120.400 -0.291 0.000 2.798 101 D HA 0.329 4.969 4.640 0.000 0.000 0.308 101 D C -1.023 175.173 176.300 -0.174 0.000 1.187 101 D CA -0.731 53.176 54.000 -0.155 0.000 1.033 101 D CB 0.845 41.592 40.800 -0.089 0.000 1.445 101 D HN 0.485 nan 8.370 nan 0.000 0.550 102 K N 0.216 120.554 120.400 -0.103 0.000 2.202 102 K HA 0.292 4.613 4.320 0.000 0.000 0.264 102 K C 0.333 176.876 176.600 -0.094 0.000 1.010 102 K CA -0.638 55.597 56.287 -0.086 0.000 0.940 102 K CB 0.521 32.993 32.500 -0.046 0.000 0.983 102 K HN 0.412 nan 8.250 nan 0.000 0.475 103 Q N 1.040 120.794 119.800 -0.075 0.000 2.492 103 Q HA 0.202 4.543 4.340 0.000 0.000 0.238 103 Q C -0.905 175.082 176.000 -0.021 0.000 1.045 103 Q CA -0.728 55.043 55.803 -0.053 0.000 0.934 103 Q CB 0.548 29.269 28.738 -0.027 0.000 1.276 103 Q HN 0.492 nan 8.270 nan 0.000 0.521 104 L N 1.246 122.473 121.223 0.006 0.000 2.341 104 L HA 0.405 4.746 4.340 0.000 0.000 0.278 104 L C -1.058 175.822 176.870 0.018 0.000 1.005 104 L CA -0.178 54.673 54.840 0.018 0.000 0.818 104 L CB 2.369 44.460 42.059 0.053 0.000 1.259 104 L HN 0.784 nan 8.230 nan 0.000 0.418 105 S N 3.217 118.907 115.700 -0.017 0.000 2.475 105 S HA 0.721 5.191 4.470 0.000 0.000 0.281 105 S C -0.629 173.901 174.600 -0.115 0.000 1.198 105 S CA -0.423 57.753 58.200 -0.040 0.000 1.063 105 S CB 1.347 64.525 63.200 -0.037 0.000 0.972 105 S HN 0.502 nan 8.310 nan 0.000 0.486 106 V N 2.918 122.735 119.914 -0.162 0.000 3.049 106 V HA 0.407 4.527 4.120 0.000 0.000 0.309 106 V C -1.138 174.774 176.094 -0.304 0.000 1.148 106 V CA -0.993 61.049 62.300 -0.430 0.000 0.990 106 V CB 2.256 33.669 31.823 -0.683 0.000 1.039 106 V HN 0.868 nan 8.190 nan 0.000 0.430 107 D N 2.982 123.180 120.400 -0.336 0.000 2.345 107 D HA 0.344 4.985 4.640 0.000 0.000 0.247 107 D C 0.917 177.225 176.300 0.014 0.000 1.108 107 D CA 0.491 54.471 54.000 -0.033 0.000 0.894 107 D CB 2.256 43.144 40.800 0.146 0.000 1.203 107 D HN 0.768 nan 8.370 nan 0.000 0.430 108 A N 3.724 126.574 122.820 0.049 0.000 2.125 108 A HA -0.192 4.128 4.320 0.000 0.000 0.219 108 A C 1.834 179.462 177.584 0.073 0.000 1.156 108 A CA 1.197 53.304 52.037 0.116 0.000 0.671 108 A CB -0.272 18.757 19.000 0.048 0.000 0.794 108 A HN 0.714 nan 8.150 nan 0.000 0.459 109 Q N -1.587 118.231 119.800 0.030 0.000 2.437 109 Q HA -0.061 4.279 4.340 0.000 0.000 0.210 109 Q C 1.224 177.132 176.000 -0.155 0.000 0.972 109 Q CA 0.844 56.623 55.803 -0.041 0.000 0.903 109 Q CB -0.280 28.424 28.738 -0.056 0.000 0.967 109 Q HN 0.830 nan 8.270 nan 0.000 0.486 110 F N -0.361 119.246 119.950 -0.571 0.000 2.293 110 F HA -0.087 4.440 4.527 0.000 0.000 0.300 110 F C 0.287 175.484 175.800 -1.006 0.000 1.086 110 F CA 0.394 57.814 58.000 -0.967 0.000 1.375 110 F CB 0.367 38.388 39.000 -1.633 0.000 1.045 110 F HN -0.064 nan 8.300 nan 0.000 0.516 111 F N -1.255 118.731 119.950 0.061 0.000 2.493 111 F HA 0.284 4.811 4.527 0.000 0.000 0.329 111 F C 1.045 176.842 175.800 -0.004 0.000 1.126 111 F CA -0.880 57.130 58.000 0.015 0.000 0.937 111 F CB 1.001 40.010 39.000 0.015 0.000 1.146 111 F HN -0.383 nan 8.300 nan 0.000 0.442 112 T N 0.671 115.302 114.554 0.129 0.000 2.821 112 T HA -0.075 4.275 4.350 0.000 0.000 0.267 112 T C 0.569 175.318 174.700 0.081 0.000 1.046 112 T CA 1.135 63.275 62.100 0.067 0.000 1.139 112 T CB -0.174 68.717 68.868 0.037 0.000 0.871 112 T HN 0.366 nan 8.240 nan 0.000 0.454 113 K N 1.725 122.190 120.400 0.109 0.000 2.138 113 K HA 0.415 4.736 4.320 0.000 0.000 0.263 113 K C -2.902 173.752 176.600 0.090 0.000 0.965 113 K CA -2.333 54.002 56.287 0.079 0.000 0.868 113 K CB 1.095 33.631 32.500 0.061 0.000 1.083 113 K HN -0.073 nan 8.250 nan 0.000 0.443 114 P HA -0.079 nan 4.420 nan 0.000 0.266 114 P C -0.820 176.466 177.300 -0.023 0.000 1.193 114 P CA 0.068 63.189 63.100 0.035 0.000 0.770 114 P CB 0.462 32.180 31.700 0.030 0.000 0.836 115 L N 3.290 124.450 121.223 -0.105 0.000 2.445 115 L HA 0.181 4.521 4.340 0.000 0.000 0.252 115 L C 1.150 177.966 176.870 -0.091 0.000 1.105 115 L CA -0.081 54.620 54.840 -0.231 0.000 0.943 115 L CB 0.546 42.174 42.059 -0.718 0.000 1.277 115 L HN 0.472 nan 8.230 nan 0.000 0.465 116 T N -1.949 112.621 114.554 0.026 0.000 3.014 116 T HA 0.005 4.355 4.350 0.000 0.000 0.263 116 T C 0.615 175.422 174.700 0.179 0.000 1.078 116 T CA 0.361 62.539 62.100 0.129 0.000 1.135 116 T CB 0.176 69.161 68.868 0.194 0.000 0.895 116 T HN 0.347 nan 8.240 nan 0.000 0.480 117 D N 1.242 121.699 120.400 0.095 0.000 2.441 117 D HA 0.500 5.140 4.640 0.000 0.000 0.287 117 D C -0.000 176.293 176.300 -0.011 0.000 1.198 117 D CA -0.404 53.617 54.000 0.035 0.000 0.894 117 D CB 0.390 41.173 40.800 -0.029 0.000 1.070 117 D HN 0.455 nan 8.370 nan 0.000 0.499 118 G N 1.042 109.843 108.800 0.002 0.000 2.509 118 G HA2 0.740 4.700 3.960 0.000 0.000 0.328 118 G HA3 0.740 4.700 3.960 0.000 0.000 0.328 118 G C -0.450 174.496 174.900 0.076 0.000 1.194 118 G CA -0.636 44.462 45.100 -0.004 0.000 0.967 118 G HN 0.306 nan 8.290 nan 0.000 0.488 119 M N 0.042 119.693 119.600 0.085 0.000 2.446 119 M HA 0.566 5.047 4.480 0.000 0.000 0.294 119 M C -0.617 175.747 176.300 0.107 0.000 1.158 119 M CA -0.721 54.685 55.300 0.178 0.000 0.899 119 M CB 2.935 35.523 32.600 -0.020 0.000 1.687 119 M HN 0.582 nan 8.290 nan 0.000 0.455 120 A N 3.878 126.777 122.820 0.132 0.000 2.293 120 A HA 0.801 5.121 4.320 0.000 0.000 0.312 120 A C -0.888 176.699 177.584 0.004 0.000 1.309 120 A CA -0.516 51.426 52.037 -0.159 0.000 0.839 120 A CB 0.139 19.065 19.000 -0.124 0.000 1.155 120 A HN 0.844 nan 8.150 nan 0.000 0.501 121 I N 2.680 123.222 120.570 -0.046 0.000 2.355 121 I HA 0.327 4.498 4.170 0.000 0.000 0.288 121 I C 0.193 176.368 176.117 0.097 0.000 0.999 121 I CA -0.466 60.885 61.300 0.084 0.000 1.163 121 I CB 1.604 39.633 38.000 0.048 0.000 1.316 121 I HN 0.608 nan 8.210 nan 0.000 0.454 122 R N 4.092 124.653 120.500 0.100 0.000 2.234 122 R HA 0.490 4.830 4.340 0.000 0.000 0.324 122 R C -0.374 176.008 176.300 0.136 0.000 1.054 122 R CA -0.143 56.019 56.100 0.104 0.000 0.912 122 R CB 1.185 31.530 30.300 0.076 0.000 1.030 122 R HN 0.542 nan 8.270 nan 0.000 0.455 123 S N 2.237 118.054 115.700 0.196 0.000 2.614 123 S HA 0.114 4.585 4.470 0.000 0.000 0.275 123 S C -0.870 173.849 174.600 0.198 0.000 1.161 123 S CA -0.778 57.531 58.200 0.182 0.000 0.969 123 S CB 0.676 63.969 63.200 0.155 0.000 1.059 123 S HN 0.795 nan 8.310 nan 0.000 0.482 124 E N 2.726 122.997 120.200 0.119 0.000 2.297 124 E HA -0.242 4.108 4.350 0.000 0.000 0.228 124 E C 0.826 177.474 176.600 0.081 0.000 1.213 124 E CA 0.576 57.034 56.400 0.096 0.000 0.712 124 E CB -2.128 27.639 29.700 0.110 0.000 1.202 124 E HN 1.588 nan 8.360 nan 0.000 0.376 125 G N 0.018 108.858 108.800 0.068 0.000 2.168 125 G HA2 -0.371 3.589 3.960 0.000 0.000 0.257 125 G HA3 -0.371 3.589 3.960 0.000 0.000 0.257 125 G C 0.127 175.035 174.900 0.014 0.000 0.997 125 G CA 1.170 46.295 45.100 0.042 0.000 0.708 125 G HN 0.377 nan 8.290 nan 0.000 0.520 126 K N -0.953 119.459 120.400 0.020 0.000 2.395 126 K HA 0.779 5.099 4.320 0.000 0.000 0.245 126 K C -0.461 176.102 176.600 -0.063 0.000 1.017 126 K CA -1.086 55.143 56.287 -0.096 0.000 0.852 126 K CB 2.022 34.350 32.500 -0.287 0.000 1.311 126 K HN 0.095 nan 8.250 nan 0.000 0.452 127 I N 2.290 122.798 120.570 -0.103 0.000 2.410 127 I HA 0.269 4.439 4.170 0.000 0.000 0.286 127 I C -1.235 174.703 176.117 -0.299 0.000 1.009 127 I CA -0.779 60.453 61.300 -0.112 0.000 1.111 127 I CB 0.819 38.807 38.000 -0.020 0.000 1.262 127 I HN 0.416 nan 8.210 nan 0.000 0.443 128 Y N 5.649 125.831 120.300 -0.197 0.000 2.326 128 Y HA 0.425 4.975 4.550 0.000 0.000 0.337 128 Y C -0.317 175.393 175.900 -0.316 0.000 1.023 128 Y CA -0.421 57.607 58.100 -0.120 0.000 1.143 128 Y CB 0.943 39.372 38.460 -0.051 0.000 1.183 128 Y HN 0.320 nan 8.280 nan 0.000 0.485 129 F N 2.828 122.920 119.950 0.236 0.000 2.391 129 F HA 0.506 5.034 4.527 0.000 0.000 0.359 129 F C -0.278 175.578 175.800 0.093 0.000 1.122 129 F CA -0.890 57.223 58.000 0.189 0.000 1.120 129 F CB 0.812 40.010 39.000 0.330 0.000 1.142 129 F HN 0.076 nan 8.300 nan 0.000 0.483 130 V N 2.499 122.474 119.914 0.102 0.000 2.513 130 V HA 0.268 4.388 4.120 0.000 0.000 0.299 130 V C -0.705 175.351 176.094 -0.063 0.000 1.035 130 V CA -0.818 61.473 62.300 -0.016 0.000 0.889 130 V CB 1.930 33.712 31.823 -0.067 0.000 0.988 130 V HN 0.554 nan 8.190 nan 0.000 0.440 131 D N 3.394 123.722 120.400 -0.121 0.000 2.443 131 D HA 0.275 4.915 4.640 0.000 0.000 0.221 131 D C 0.912 177.149 176.300 -0.106 0.000 1.097 131 D CA -0.357 53.572 54.000 -0.119 0.000 0.865 131 D CB 1.314 42.034 40.800 -0.132 0.000 1.034 131 D HN 0.461 nan 8.370 nan 0.000 0.511 132 K N 1.753 122.113 120.400 -0.068 0.000 2.280 132 K HA -0.085 4.235 4.320 0.000 0.000 0.202 132 K C 1.137 177.732 176.600 -0.008 0.000 1.047 132 K CA 0.836 57.100 56.287 -0.039 0.000 0.942 132 K CB 0.327 32.794 32.500 -0.056 0.000 0.739 132 K HN 0.423 nan 8.250 nan 0.000 0.457 133 Q N -0.162 119.627 119.800 -0.019 0.000 2.319 133 Q HA 0.189 4.529 4.340 0.000 0.000 0.202 133 Q C 0.111 176.130 176.000 0.032 0.000 0.896 133 Q CA 0.006 55.807 55.803 -0.004 0.000 0.942 133 Q CB 0.549 29.271 28.738 -0.027 0.000 1.083 133 Q HN 0.199 nan 8.270 nan 0.000 0.510 134 A N 2.044 124.881 122.820 0.028 0.000 2.565 134 A HA 0.180 4.500 4.320 0.000 0.000 0.237 134 A C 0.651 178.372 177.584 0.227 0.000 1.053 134 A CA 0.097 52.170 52.037 0.060 0.000 0.755 134 A CB 0.129 19.052 19.000 -0.127 0.000 0.980 134 A HN 0.319 nan 8.150 nan 0.000 0.506 135 S N 2.184 117.996 115.700 0.186 0.000 2.576 135 S HA 0.384 4.854 4.470 0.000 0.000 0.276 135 S C 0.038 174.837 174.600 0.331 0.000 1.339 135 S CA -0.712 57.601 58.200 0.188 0.000 1.039 135 S CB 0.584 63.849 63.200 0.108 0.000 0.902 135 S HN 1.061 nan 8.310 nan 0.000 0.516 136 L N 3.090 124.414 121.223 0.169 0.000 2.513 136 L HA 0.437 4.777 4.340 0.000 0.000 0.272 136 L C 0.106 177.044 176.870 0.112 0.000 1.187 136 L CA 1.254 56.097 54.840 0.004 0.000 0.895 136 L CB -0.092 41.849 42.059 -0.197 0.000 1.147 136 L HN 1.103 nan 8.230 nan 0.000 0.483 137 S N 1.936 117.780 115.700 0.239 0.000 2.595 137 S HA 0.453 4.923 4.470 0.000 0.000 0.270 137 S C -1.293 173.484 174.600 0.295 0.000 1.145 137 S CA -1.238 57.091 58.200 0.215 0.000 0.825 137 S CB 0.646 63.986 63.200 0.233 0.000 1.107 137 S HN 0.511 nan 8.310 nan 0.000 0.461 138 D N 0.630 121.139 120.400 0.182 0.000 2.449 138 D HA 0.565 5.205 4.640 0.000 0.000 0.236 138 D C 0.806 177.279 176.300 0.289 0.000 1.149 138 D CA 1.873 55.985 54.000 0.186 0.000 0.878 138 D CB 0.554 41.415 40.800 0.102 0.000 1.198 138 D HN 1.138 nan 8.370 nan 0.000 0.446 139 G N -0.039 108.953 108.800 0.319 0.000 2.356 139 G HA2 0.127 4.087 3.960 0.000 0.000 0.288 139 G HA3 0.127 4.087 3.960 0.000 0.000 0.288 139 G C -1.642 173.430 174.900 0.287 0.000 1.302 139 G CA -1.011 44.234 45.100 0.242 0.000 0.887 139 G HN 0.432 nan 8.290 nan 0.000 0.521 140 L N 0.203 121.480 121.223 0.090 0.000 2.276 140 L HA 0.639 4.979 4.340 0.000 0.000 0.286 140 L C -0.944 175.886 176.870 -0.067 0.000 1.061 140 L CA -0.493 54.397 54.840 0.084 0.000 0.807 140 L CB 0.767 42.856 42.059 0.050 0.000 1.177 140 L HN 0.612 nan 8.230 nan 0.000 0.429 141 W N 4.233 125.518 121.300 -0.025 0.000 2.864 141 W HA 0.410 5.070 4.660 0.000 0.000 0.343 141 W C -0.696 175.777 176.519 -0.076 0.000 1.109 141 W CA -0.608 56.713 57.345 -0.040 0.000 1.192 141 W CB 1.582 31.019 29.460 -0.039 0.000 1.426 141 W HN 0.152 nan 8.180 nan 0.000 0.529 142 L N 4.467 125.772 121.223 0.136 0.000 2.281 142 L HA 0.692 5.032 4.340 0.000 0.000 0.285 142 L C -0.261 176.673 176.870 0.107 0.000 1.074 142 L CA -0.487 54.371 54.840 0.031 0.000 0.817 142 L CB 0.109 42.139 42.059 -0.049 0.000 1.168 142 L HN 0.286 nan 8.230 nan 0.000 0.434 143 V N 1.257 121.204 119.914 0.055 0.000 3.102 143 V HA 0.713 4.833 4.120 0.000 0.000 0.312 143 V C -1.274 174.828 176.094 0.013 0.000 1.135 143 V CA -0.800 61.527 62.300 0.045 0.000 1.022 143 V CB 2.043 33.891 31.823 0.041 0.000 1.056 143 V HN 0.744 nan 8.190 nan 0.000 0.436 144 D N 1.617 122.023 120.400 0.009 0.000 2.481 144 D HA 0.498 5.138 4.640 0.000 0.000 0.246 144 D C -0.967 175.339 176.300 0.010 0.000 1.109 144 D CA -0.335 53.665 54.000 0.000 0.000 0.845 144 D CB 1.433 42.227 40.800 -0.010 0.000 1.160 144 D HN 0.683 nan 8.370 nan 0.000 0.534 145 I N 4.378 124.957 120.570 0.015 0.000 2.371 145 I HA 0.178 4.348 4.170 0.000 0.000 0.282 145 I C 0.731 176.836 176.117 -0.019 0.000 1.031 145 I CA -0.598 60.711 61.300 0.015 0.000 1.180 145 I CB 0.780 38.809 38.000 0.049 0.000 1.336 145 I HN 0.396 nan 8.210 nan 0.000 0.467 146 K N 4.346 124.731 120.400 -0.026 0.000 3.088 146 K HA -0.255 4.065 4.320 0.000 0.000 0.273 146 K C 0.936 177.521 176.600 -0.025 0.000 1.111 146 K CA 0.644 56.910 56.287 -0.034 0.000 0.803 146 K CB -1.375 31.093 32.500 -0.053 0.000 1.226 146 K HN 1.165 nan 8.250 nan 0.000 0.485 147 G N -1.297 107.492 108.800 -0.018 0.000 2.259 147 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 147 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 147 G C 0.137 175.029 174.900 -0.013 0.000 1.001 147 G CA 0.084 45.175 45.100 -0.015 0.000 0.627 147 G HN 0.820 nan 8.290 nan 0.000 0.501 148 A N 0.672 123.483 122.820 -0.014 0.000 2.328 148 A HA 0.751 5.071 4.320 0.000 0.000 0.284 148 A C 0.194 177.773 177.584 -0.009 0.000 1.160 148 A CA -0.139 51.891 52.037 -0.011 0.000 0.818 148 A CB 0.320 19.313 19.000 -0.012 0.000 1.087 148 A HN 0.664 nan 8.150 nan 0.000 0.504 149 I N 2.462 123.024 120.570 -0.014 0.000 2.392 149 I HA 0.479 4.649 4.170 0.000 0.000 0.295 149 I C 0.507 176.607 176.117 -0.027 0.000 0.985 149 I CA 0.056 61.342 61.300 -0.023 0.000 1.221 149 I CB 1.823 39.800 38.000 -0.038 0.000 1.366 149 I HN 0.854 nan 8.210 nan 0.000 0.467 150 S N 5.980 121.662 115.700 -0.030 0.000 2.656 150 S HA 0.664 5.134 4.470 0.000 0.000 0.273 150 S C -0.982 173.578 174.600 -0.067 0.000 1.168 150 S CA -0.904 57.270 58.200 -0.044 0.000 0.817 150 S CB 1.719 64.911 63.200 -0.013 0.000 1.146 150 S HN 0.411 nan 8.310 nan 0.000 0.475 151 I N 1.465 121.970 120.570 -0.109 0.000 2.362 151 I HA 0.564 4.735 4.170 0.000 0.000 0.289 151 I C -0.150 175.930 176.117 -0.061 0.000 0.994 151 I CA -0.579 60.636 61.300 -0.140 0.000 1.158 151 I CB 1.335 39.110 38.000 -0.374 0.000 1.315 151 I HN 0.454 nan 8.210 nan 0.000 0.451 152 R N 3.737 124.241 120.500 0.007 0.000 2.771 152 R HA 0.405 4.745 4.340 0.000 0.000 0.274 152 R C -1.014 175.330 176.300 0.073 0.000 0.987 152 R CA -1.123 54.989 56.100 0.020 0.000 0.908 152 R CB 2.332 32.628 30.300 -0.008 0.000 1.213 152 R HN 0.441 nan 8.270 nan 0.000 0.468 153 E N 2.148 122.382 120.200 0.057 0.000 2.259 153 E HA 0.254 4.604 4.350 0.000 0.000 0.281 153 E C -0.885 175.757 176.600 0.069 0.000 1.037 153 E CA -0.093 56.366 56.400 0.099 0.000 0.854 153 E CB 0.522 30.272 29.700 0.084 0.000 1.051 153 E HN 0.352 nan 8.360 nan 0.000 0.409 154 L N 3.827 125.121 121.223 0.118 0.000 2.334 154 L HA 0.557 4.897 4.340 0.000 0.000 0.276 154 L C -0.319 176.571 176.870 0.034 0.000 1.014 154 L CA -0.825 54.012 54.840 -0.004 0.000 0.815 154 L CB 2.166 44.119 42.059 -0.177 0.000 1.268 154 L HN 0.512 nan 8.230 nan 0.000 0.428 155 T N 1.607 116.168 114.554 0.011 0.000 2.881 155 T HA 0.296 4.646 4.350 0.000 0.000 0.291 155 T C -0.443 174.248 174.700 -0.015 0.000 0.990 155 T CA -0.834 61.277 62.100 0.019 0.000 0.976 155 T CB 1.506 70.388 68.868 0.022 0.000 0.970 155 T HN 0.378 nan 8.240 nan 0.000 0.438 156 K N 2.960 123.343 120.400 -0.027 0.000 2.350 156 K HA 0.455 4.775 4.320 0.000 0.000 0.279 156 K C -0.438 176.146 176.600 -0.025 0.000 1.027 156 K CA -0.176 56.086 56.287 -0.042 0.000 0.969 156 K CB 0.597 33.074 32.500 -0.038 0.000 0.954 156 K HN 0.431 nan 8.250 nan 0.000 0.474 157 L N 4.059 125.267 121.223 -0.026 0.000 2.341 157 L HA 0.465 4.805 4.340 0.000 0.000 0.267 157 L C -2.245 174.615 176.870 -0.017 0.000 1.009 157 L CA -2.704 52.126 54.840 -0.016 0.000 0.819 157 L CB 1.613 43.670 42.059 -0.004 0.000 1.323 157 L HN 0.373 nan 8.230 nan 0.000 0.425 158 P HA 0.104 nan 4.420 nan 0.000 0.268 158 P C 0.505 177.798 177.300 -0.011 0.000 1.208 158 P CA 0.491 63.584 63.100 -0.012 0.000 0.777 158 P CB 0.533 32.228 31.700 -0.009 0.000 0.875 159 G N 1.990 110.783 108.800 -0.012 0.000 2.137 159 G HA2 -0.330 3.630 3.960 0.000 0.000 0.237 159 G HA3 -0.330 3.630 3.960 0.000 0.000 0.237 159 G C 0.213 175.104 174.900 -0.016 0.000 1.002 159 G CA 0.058 45.151 45.100 -0.011 0.000 0.702 159 G HN 0.628 nan 8.290 nan 0.000 0.515 160 R N -1.604 118.883 120.500 -0.022 0.000 3.332 160 R HA -0.165 4.175 4.340 0.000 0.000 0.263 160 R C 0.523 176.803 176.300 -0.034 0.000 1.053 160 R CA 1.734 57.815 56.100 -0.031 0.000 0.705 160 R CB -1.328 28.955 30.300 -0.028 0.000 1.166 160 R HN 0.666 nan 8.270 nan 0.000 0.427 161 K N 0.246 120.626 120.400 -0.033 0.000 2.346 161 K HA 0.733 5.053 4.320 0.000 0.000 0.238 161 K C -0.313 176.257 176.600 -0.050 0.000 1.039 161 K CA -0.931 55.337 56.287 -0.031 0.000 0.861 161 K CB 1.566 34.059 32.500 -0.011 0.000 1.278 161 K HN -0.059 nan 8.250 nan 0.000 0.460 162 L N 0.627 121.815 121.223 -0.059 0.000 2.409 162 L HA 0.367 4.707 4.340 0.000 0.000 0.262 162 L C -0.981 175.832 176.870 -0.094 0.000 0.992 162 L CA -0.965 53.819 54.840 -0.094 0.000 0.817 162 L CB 2.001 43.964 42.059 -0.160 0.000 1.350 162 L HN 0.643 nan 8.230 nan 0.000 0.411 163 H N 1.408 120.376 119.070 -0.171 0.000 2.488 163 H HA 0.628 5.185 4.556 0.000 0.000 0.322 163 H C -1.383 173.771 175.328 -0.288 0.000 1.078 163 H CA -0.440 55.489 56.048 -0.199 0.000 1.260 163 H CB 1.467 31.155 29.762 -0.122 0.000 1.425 163 H HN 0.231 nan 8.280 nan 0.000 0.471 164 V N 4.934 124.346 119.914 -0.838 0.000 2.378 164 V HA 0.701 4.821 4.120 0.000 0.000 0.288 164 V C -0.052 175.652 176.094 -0.649 0.000 1.016 164 V CA -0.255 61.584 62.300 -0.767 0.000 0.840 164 V CB 0.710 31.742 31.823 -1.319 0.000 0.994 164 V HN 0.994 nan 8.190 nan 0.000 0.431 165 A N 3.146 125.799 122.820 -0.278 0.000 2.423 165 A HA 0.965 5.285 4.320 0.000 0.000 0.304 165 A C 0.852 178.413 177.584 -0.038 0.000 1.104 165 A CA 0.093 52.062 52.037 -0.113 0.000 0.757 165 A CB 1.854 20.880 19.000 0.044 0.000 1.313 165 A HN 1.720 nan 8.150 nan 0.000 0.423 166 G N -0.527 108.272 108.800 -0.001 0.000 2.545 166 G HA2 0.167 4.127 3.960 0.000 0.000 0.195 166 G HA3 0.167 4.127 3.960 0.000 0.000 0.195 166 G C 0.862 175.775 174.900 0.022 0.000 1.009 166 G CA 0.405 45.514 45.100 0.015 0.000 0.703 166 G HN 1.821 nan 8.290 nan 0.000 0.479 167 G N -0.023 108.795 108.800 0.030 0.000 2.508 167 G HA2 0.488 4.448 3.960 0.000 0.000 0.278 167 G HA3 0.488 4.448 3.960 0.000 0.000 0.278 167 G C 0.975 175.899 174.900 0.041 0.000 1.389 167 G CA 0.571 45.698 45.100 0.044 0.000 1.050 167 G HN 0.325 nan 8.290 nan 0.000 0.522 168 K N -1.580 118.844 120.400 0.040 0.000 2.063 168 K HA -0.028 4.292 4.320 0.000 0.000 0.208 168 K C 0.853 177.477 176.600 0.040 0.000 1.048 168 K CA 1.441 57.748 56.287 0.034 0.000 0.928 168 K CB -0.294 32.222 32.500 0.027 0.000 0.713 168 K HN 0.338 nan 8.250 nan 0.000 0.442 169 V N -1.484 118.463 119.914 0.054 0.000 3.078 169 V HA 0.479 4.599 4.120 0.000 0.000 0.311 169 V C -2.740 173.400 176.094 0.076 0.000 1.138 169 V CA -2.375 59.960 62.300 0.059 0.000 1.007 169 V CB 1.745 33.602 31.823 0.057 0.000 1.045 169 V HN -0.045 nan 8.190 nan 0.000 0.432 170 P HA 0.710 nan 4.420 nan 0.000 0.283 170 P C -1.293 176.005 177.300 -0.004 0.000 1.278 170 P CA -0.282 62.766 63.100 -0.087 0.000 0.834 170 P CB 1.642 33.246 31.700 -0.160 0.000 1.150 171 F N -2.680 117.108 119.950 -0.269 0.000 2.745 171 F HA 0.698 5.225 4.527 0.000 0.000 0.316 171 F C -1.175 174.492 175.800 -0.222 0.000 1.155 171 F CA -1.100 56.794 58.000 -0.178 0.000 0.937 171 F CB 1.377 40.313 39.000 -0.108 0.000 1.361 171 F HN 0.193 nan 8.300 nan 0.000 0.472 172 E N 0.575 120.835 120.200 0.100 0.000 2.288 172 E HA 0.677 5.027 4.350 0.000 0.000 0.268 172 E C -1.380 175.325 176.600 0.175 0.000 0.885 172 E CA -0.929 55.475 56.400 0.006 0.000 0.767 172 E CB 2.671 32.400 29.700 0.048 0.000 1.220 172 E HN 1.017 nan 8.360 nan 0.000 0.427 173 C N -0.935 118.421 119.300 0.094 0.000 3.284 173 C HA 0.859 5.319 4.460 0.000 0.000 0.348 173 C C 0.459 175.471 174.990 0.036 0.000 1.448 173 C CA -0.756 58.331 59.018 0.116 0.000 1.223 173 C CB 0.345 28.227 27.740 0.236 0.000 1.588 173 C HN 0.845 nan 8.230 nan 0.000 0.451 174 G N -0.267 108.547 108.800 0.024 0.000 2.528 174 G HA2 0.526 4.486 3.960 0.000 0.000 0.289 174 G HA3 0.526 4.486 3.960 0.000 0.000 0.289 174 G C 0.687 175.573 174.900 -0.024 0.000 1.192 174 G CA -0.414 44.683 45.100 -0.005 0.000 0.921 174 G HN 1.522 nan 8.290 nan 0.000 0.512 175 I N -1.633 118.910 120.570 -0.045 0.000 2.916 175 I HA 0.004 4.174 4.170 0.000 0.000 0.267 175 I C 1.100 177.185 176.117 -0.055 0.000 1.263 175 I CA 1.113 62.371 61.300 -0.071 0.000 1.471 175 I CB -0.108 37.842 38.000 -0.084 0.000 1.089 175 I HN 0.388 nan 8.210 nan 0.000 0.468 176 D N -0.039 120.340 120.400 -0.034 0.000 2.349 176 D HA -0.071 4.569 4.640 0.000 0.000 0.214 176 D C 0.943 177.233 176.300 -0.018 0.000 1.063 176 D CA 0.117 54.100 54.000 -0.027 0.000 0.847 176 D CB -0.211 40.576 40.800 -0.022 0.000 0.933 176 D HN 0.365 nan 8.370 nan 0.000 0.513 177 D N 0.782 121.178 120.400 -0.007 0.000 2.354 177 D HA 0.174 4.814 4.640 0.000 0.000 0.209 177 D C 1.179 177.487 176.300 0.014 0.000 1.015 177 D CA 0.182 54.186 54.000 0.006 0.000 0.867 177 D CB 1.307 42.124 40.800 0.029 0.000 0.933 177 D HN 0.515 nan 8.370 nan 0.000 0.520 178 I N -3.111 117.465 120.570 0.010 0.000 3.095 178 I HA 0.446 4.616 4.170 0.000 0.000 0.310 178 I C -0.975 175.130 176.117 -0.021 0.000 1.196 178 I CA -1.210 60.098 61.300 0.014 0.000 0.985 178 I CB 2.868 40.904 38.000 0.061 0.000 1.250 178 I HN -0.441 nan 8.210 nan 0.000 0.446 179 K N 2.434 122.824 120.400 -0.018 0.000 2.235 179 K HA 0.500 4.820 4.320 0.000 0.000 0.266 179 K C -0.674 175.909 176.600 -0.027 0.000 0.980 179 K CA -0.368 55.902 56.287 -0.028 0.000 0.849 179 K CB 1.439 33.928 32.500 -0.018 0.000 1.098 179 K HN 0.848 nan 8.250 nan 0.000 0.445 180 T N 2.270 116.794 114.554 -0.050 0.000 2.743 180 T HA 0.278 4.628 4.350 0.000 0.000 0.293 180 T C 1.090 175.846 174.700 0.092 0.000 0.945 180 T CA -0.791 61.303 62.100 -0.011 0.000 1.030 180 T CB 0.719 69.446 68.868 -0.234 0.000 0.912 180 T HN 0.591 nan 8.240 nan 0.000 0.483 181 L N 2.274 123.579 121.223 0.137 0.000 2.354 181 L HA 0.467 4.807 4.340 0.000 0.000 0.212 181 L C 1.394 178.331 176.870 0.112 0.000 1.091 181 L CA 0.190 55.077 54.840 0.077 0.000 0.828 181 L CB -0.204 41.852 42.059 -0.004 0.000 0.973 181 L HN 1.030 nan 8.230 nan 0.000 0.461 182 G N -0.158 108.783 108.800 0.235 0.000 2.361 182 G HA2 0.227 4.188 3.960 0.000 0.000 0.299 182 G HA3 0.227 4.188 3.960 0.000 0.000 0.299 182 G C -1.847 172.887 174.900 -0.277 0.000 1.544 182 G CA -0.825 44.305 45.100 0.049 0.000 0.860 182 G HN -0.094 nan 8.290 nan 0.000 0.610 183 R N 0.511 120.535 120.500 -0.794 0.000 2.368 183 R HA 0.610 4.950 4.340 0.000 0.000 0.302 183 R C -0.149 175.834 176.300 -0.527 0.000 1.002 183 R CA -0.581 54.770 56.100 -1.248 0.000 0.929 183 R CB 1.469 30.772 30.300 -1.661 0.000 1.073 183 R HN 0.348 nan 8.270 nan 0.000 0.464 184 V N 6.191 125.878 119.914 -0.378 0.000 2.479 184 V HA -0.018 4.102 4.120 0.000 0.000 0.281 184 V C 1.169 177.237 176.094 -0.044 0.000 1.031 184 V CA 0.178 62.429 62.300 -0.081 0.000 1.038 184 V CB 1.173 33.033 31.823 0.062 0.000 0.981 184 V HN 0.791 nan 8.190 nan 0.000 0.478 185 V N 2.032 121.987 119.914 0.068 0.000 3.643 185 V HA 0.709 4.829 4.120 0.000 0.000 0.280 185 V C 0.683 176.910 176.094 0.222 0.000 1.351 185 V CA 0.700 63.064 62.300 0.107 0.000 1.073 185 V CB 0.126 32.011 31.823 0.102 0.000 0.863 185 V HN 0.907 nan 8.190 nan 0.000 0.436 186 G N -0.704 108.285 108.800 0.314 0.000 2.667 186 G HA2 0.584 4.544 3.960 0.000 0.000 0.294 186 G HA3 0.584 4.544 3.960 0.000 0.000 0.294 186 G C -1.908 173.247 174.900 0.426 0.000 1.467 186 G CA -0.281 45.018 45.100 0.333 0.000 0.852 186 G HN 0.339 nan 8.290 nan 0.000 0.521 187 V N 0.991 121.077 119.914 0.287 0.000 2.760 187 V HA 0.602 4.722 4.120 0.000 0.000 0.309 187 V C -1.414 174.804 176.094 0.207 0.000 1.077 187 V CA -0.853 61.540 62.300 0.155 0.000 0.910 187 V CB 1.857 33.617 31.823 -0.104 0.000 1.008 187 V HN 0.877 nan 8.190 nan 0.000 0.424 188 Y N 3.524 123.905 120.300 0.135 0.000 2.393 188 Y HA 0.773 5.323 4.550 0.000 0.000 0.341 188 Y C 0.045 175.949 175.900 0.006 0.000 0.988 188 Y CA -0.477 57.704 58.100 0.135 0.000 1.078 188 Y CB 2.137 40.785 38.460 0.313 0.000 1.203 188 Y HN 0.711 nan 8.280 nan 0.000 0.453 189 S N 4.102 119.217 115.700 -0.975 0.000 2.548 189 S HA 0.430 4.901 4.470 0.000 0.000 0.276 189 S C -1.290 172.776 174.600 -0.890 0.000 1.129 189 S CA -1.136 56.626 58.200 -0.730 0.000 0.931 189 S CB 1.704 64.696 63.200 -0.346 0.000 1.068 189 S HN 0.776 nan 8.310 nan 0.000 0.480 190 E N 1.075 120.968 120.200 -0.511 0.000 2.354 190 E HA 0.342 4.693 4.350 0.000 0.000 0.269 190 E C -0.160 176.351 176.600 -0.148 0.000 1.036 190 E CA -0.563 55.707 56.400 -0.216 0.000 0.876 190 E CB 1.084 30.787 29.700 0.006 0.000 1.009 190 E HN 0.652 nan 8.360 nan 0.000 0.416 191 V N 2.590 122.450 119.914 -0.090 0.000 2.260 191 V HA 0.171 4.291 4.120 0.000 0.000 0.262 191 V C 0.342 176.421 176.094 -0.025 0.000 1.163 191 V CA -1.084 61.180 62.300 -0.061 0.000 1.194 191 V CB -0.536 31.253 31.823 -0.057 0.000 1.339 191 V HN 0.563 nan 8.190 nan 0.000 0.492 192 N N 0.000 118.691 118.700 -0.015 0.000 1.763 192 N HA 0.000 4.740 4.740 0.000 0.000 0.220 192 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 192 N CB 0.000 38.490 38.487 0.006 0.000 1.341 192 N HN 0.000 nan 8.380 nan 0.000 0.667