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 2w9g_1_A DATA FIRST_RESID 1 DATA SEQUENCE TLSILVAHDL QRVIGFENQL PWHLPNDLKH VKKLSTGHTL VMGRKTFESI DATA SEQUENCE GKPLPNRRNV VLTSDTSFNV EGVDVIHSIE DIYQLPGHVF IFGGQTLFEE DATA SEQUENCE MIDKVDDMYI TVIEGKFRGD TFFPPYTFED WEVASSVEGK LDEKNTIPHT DATA SEQUENCE FLHLIRKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.679 174.700 -0.036 0.000 1.109 1 T CA 0.000 62.026 62.100 -0.123 0.000 1.349 1 T CB 0.000 68.693 68.868 -0.292 0.000 0.612 2 L N 3.932 125.176 121.223 0.035 0.000 2.298 2 L HA 0.848 5.207 4.340 0.032 0.000 0.284 2 L C -0.497 176.440 176.870 0.112 0.000 1.013 2 L CA 0.236 55.123 54.840 0.078 0.000 0.824 2 L CB 1.550 43.686 42.059 0.128 0.000 1.221 2 L HN 0.814 nan 8.230 nan 0.000 0.418 3 S N 5.068 120.816 115.700 0.079 0.000 2.542 3 S HA 0.635 5.124 4.470 0.032 0.000 0.293 3 S C -0.304 174.459 174.600 0.271 0.000 1.089 3 S CA -0.580 57.731 58.200 0.185 0.000 0.961 3 S CB 1.622 64.952 63.200 0.215 0.000 1.062 3 S HN 0.507 nan 8.310 nan 0.000 0.483 4 I N 2.365 123.127 120.570 0.320 0.000 2.472 4 I HA 0.322 4.511 4.170 0.032 0.000 0.290 4 I C -0.918 175.454 176.117 0.425 0.000 1.016 4 I CA -0.501 61.023 61.300 0.373 0.000 1.348 4 I CB 1.014 39.172 38.000 0.263 0.000 1.417 4 I HN 0.311 nan 8.210 nan 0.000 0.521 5 L N 8.293 129.789 121.223 0.455 0.000 2.406 5 L HA 0.710 5.069 4.340 0.032 0.000 0.272 5 L C -1.105 175.885 176.870 0.201 0.000 0.980 5 L CA -0.453 54.605 54.840 0.363 0.000 0.831 5 L CB 1.512 43.814 42.059 0.406 0.000 1.253 5 L HN 0.377 nan 8.230 nan 0.000 0.406 6 V N 4.084 123.986 119.914 -0.021 0.000 3.048 6 V HA 0.932 5.071 4.120 0.032 0.000 0.303 6 V C -1.330 174.666 176.094 -0.163 0.000 1.214 6 V CA 0.042 62.222 62.300 -0.199 0.000 0.984 6 V CB 2.272 33.557 31.823 -0.895 0.000 1.054 6 V HN 1.087 nan 8.190 nan 0.000 0.430 7 A N 3.877 126.665 122.820 -0.053 0.000 2.318 7 A HA 0.964 5.303 4.320 0.032 0.000 0.324 7 A C -0.964 176.625 177.584 0.007 0.000 1.170 7 A CA -0.127 51.856 52.037 -0.090 0.000 0.810 7 A CB 0.735 19.766 19.000 0.052 0.000 1.198 7 A HN 1.850 nan 8.150 nan 0.000 0.484 8 H N 0.197 119.148 119.070 -0.198 0.000 2.930 8 H HA 0.691 5.265 4.556 0.030 0.000 0.371 8 H C -0.706 174.515 175.328 -0.178 0.000 1.169 8 H CA -0.738 55.269 56.048 -0.069 0.000 1.157 8 H CB 1.046 30.775 29.762 -0.055 0.000 1.789 8 H HN 0.532 nan 8.280 nan 0.000 0.547 9 D N 1.770 122.271 120.400 0.168 0.000 2.469 9 D HA 0.022 4.681 4.640 0.032 0.000 0.278 9 D C 1.168 177.616 176.300 0.247 0.000 1.231 9 D CA -0.741 53.315 54.000 0.093 0.000 1.075 9 D CB 0.544 41.492 40.800 0.247 0.000 1.121 9 D HN 0.598 nan 8.370 nan 0.000 0.571 10 L N -1.369 119.958 121.223 0.173 0.000 2.265 10 L HA -0.142 4.217 4.340 0.032 0.000 0.215 10 L C 1.833 178.797 176.870 0.156 0.000 1.117 10 L CA 1.256 56.184 54.840 0.147 0.000 0.782 10 L CB -0.426 41.691 42.059 0.096 0.000 0.914 10 L HN 0.371 nan 8.230 nan 0.000 0.441 11 Q N -0.698 119.216 119.800 0.191 0.000 2.172 11 Q HA 0.203 4.562 4.340 0.032 0.000 0.217 11 Q C 0.058 176.233 176.000 0.292 0.000 0.832 11 Q CA -0.215 55.717 55.803 0.214 0.000 1.010 11 Q CB 0.781 29.668 28.738 0.248 0.000 1.133 11 Q HN 0.210 nan 8.270 nan 0.000 0.489 12 R N -1.060 119.549 120.500 0.183 0.000 3.936 12 R HA -0.128 4.231 4.340 0.032 0.000 0.366 12 R C -0.537 175.827 176.300 0.107 0.000 1.158 12 R CA 0.227 56.382 56.100 0.092 0.000 0.969 12 R CB -2.210 28.132 30.300 0.070 0.000 1.504 12 R HN 0.042 nan 8.270 nan 0.000 0.538 13 V N 2.412 122.263 119.914 -0.104 0.000 2.540 13 V HA -0.053 4.087 4.120 0.032 0.000 0.297 13 V C 1.883 177.986 176.094 0.016 0.000 1.024 13 V CA 1.365 63.399 62.300 -0.443 0.000 1.105 13 V CB 0.639 32.323 31.823 -0.232 0.000 0.938 13 V HN 0.359 nan 8.190 nan 0.000 0.482 14 I N 2.040 122.585 120.570 -0.041 0.000 4.035 14 I HA 0.636 4.825 4.170 0.032 0.000 0.321 14 I C 0.779 176.802 176.117 -0.156 0.000 1.289 14 I CA 0.376 61.735 61.300 0.099 0.000 1.236 14 I CB 0.661 38.805 38.000 0.239 0.000 1.076 14 I HN 0.611 nan 8.210 nan 0.000 0.418 15 G N 0.997 109.683 108.800 -0.190 0.000 2.732 15 G HA2 0.532 4.512 3.960 0.032 0.000 0.296 15 G HA3 0.532 4.512 3.960 0.032 0.000 0.296 15 G C -2.223 172.660 174.900 -0.029 0.000 1.448 15 G CA -0.370 44.633 45.100 -0.161 0.000 0.911 15 G HN 0.058 nan 8.290 nan 0.000 0.528 16 F N 1.021 120.850 119.950 -0.202 0.000 2.588 16 F HA 0.523 5.069 4.527 0.031 0.000 0.318 16 F C 0.498 176.242 175.800 -0.092 0.000 1.155 16 F CA -0.561 57.370 58.000 -0.114 0.000 0.967 16 F CB 1.831 40.774 39.000 -0.094 0.000 1.236 16 F HN 0.773 nan 8.300 nan 0.000 0.455 17 E N 4.336 124.112 120.200 -0.707 0.000 2.228 17 E HA -0.375 3.994 4.350 0.032 0.000 0.213 17 E C 0.010 176.456 176.600 -0.257 0.000 1.282 17 E CA 1.143 57.219 56.400 -0.541 0.000 0.707 17 E CB -1.303 27.994 29.700 -0.672 0.000 1.150 17 E HN 0.918 nan 8.360 nan 0.000 0.362 18 N N -0.497 118.094 118.700 -0.183 0.000 2.741 18 N HA -0.248 4.511 4.740 0.032 0.000 0.250 18 N C -0.413 175.027 175.510 -0.117 0.000 1.115 18 N CA 1.365 54.342 53.050 -0.122 0.000 0.724 18 N CB -0.286 38.140 38.487 -0.101 0.000 1.090 18 N HN 0.464 nan 8.380 nan 0.000 0.558 19 Q N -0.335 119.387 119.800 -0.131 0.000 2.544 19 Q HA 0.527 4.886 4.340 0.032 0.000 0.291 19 Q C -0.577 175.287 176.000 -0.226 0.000 1.068 19 Q CA -0.949 54.769 55.803 -0.143 0.000 0.785 19 Q CB 1.772 30.445 28.738 -0.108 0.000 1.481 19 Q HN 0.094 nan 8.270 nan 0.000 0.430 20 L N 1.995 123.027 121.223 -0.319 0.000 2.380 20 L HA 0.172 4.531 4.340 0.032 0.000 0.273 20 L C -1.616 174.810 176.870 -0.740 0.000 1.138 20 L CA -1.423 53.016 54.840 -0.667 0.000 0.832 20 L CB 0.342 41.989 42.059 -0.686 0.000 1.124 20 L HN 0.432 nan 8.230 nan 0.000 0.454 21 P HA -0.062 nan 4.420 nan 0.000 0.230 21 P C -1.049 176.002 177.300 -0.415 0.000 1.158 21 P CA 0.696 63.427 63.100 -0.615 0.000 0.769 21 P CB 0.086 31.487 31.700 -0.499 0.000 0.807 22 W N -2.127 119.011 121.300 -0.270 0.000 2.882 22 W HA 0.584 5.263 4.660 0.032 0.000 0.345 22 W C -0.592 175.916 176.519 -0.017 0.000 1.125 22 W CA -1.300 55.942 57.345 -0.173 0.000 1.167 22 W CB -0.080 29.099 29.460 -0.467 0.000 1.431 22 W HN -0.204 nan 8.180 nan 0.000 0.543 23 H N 2.210 121.402 119.070 0.204 0.000 2.685 23 H HA 0.530 5.105 4.556 0.032 0.000 0.286 23 H C -1.449 173.965 175.328 0.142 0.000 1.102 23 H CA -0.752 55.374 56.048 0.130 0.000 1.254 23 H CB 0.729 30.542 29.762 0.085 0.000 1.397 23 H HN 0.482 nan 8.280 nan 0.000 0.473 24 L N 8.779 129.899 121.223 -0.172 0.000 2.481 24 L HA 0.375 4.734 4.340 0.032 0.000 0.255 24 L C -2.211 174.503 176.870 -0.260 0.000 1.192 24 L CA -2.029 52.669 54.840 -0.237 0.000 0.924 24 L CB 1.679 43.598 42.059 -0.233 0.000 1.179 24 L HN 0.508 nan 8.230 nan 0.000 0.491 25 P HA -0.131 nan 4.420 nan 0.000 0.216 25 P C 1.189 178.451 177.300 -0.063 0.000 1.150 25 P CA 1.138 64.131 63.100 -0.177 0.000 0.843 25 P CB 0.343 31.965 31.700 -0.130 0.000 0.787 26 N N -0.374 118.294 118.700 -0.053 0.000 2.060 26 N HA -0.224 4.535 4.740 0.032 0.000 0.195 26 N C 1.493 177.077 175.510 0.124 0.000 1.028 26 N CA 1.951 55.035 53.050 0.056 0.000 0.861 26 N CB -1.006 37.545 38.487 0.105 0.000 1.029 26 N HN 0.100 nan 8.380 nan 0.000 0.428 27 D N -0.551 119.870 120.400 0.034 0.000 2.144 27 D HA -0.056 4.603 4.640 0.032 0.000 0.199 27 D C 2.015 178.420 176.300 0.175 0.000 0.984 27 D CA 0.807 54.895 54.000 0.148 0.000 0.834 27 D CB -0.101 40.688 40.800 -0.018 0.000 0.955 27 D HN 0.284 nan 8.370 nan 0.000 0.465 28 L N -0.068 121.206 121.223 0.085 0.000 2.093 28 L HA -0.078 4.281 4.340 0.032 0.000 0.208 28 L C 2.477 179.379 176.870 0.054 0.000 1.085 28 L CA 0.892 55.776 54.840 0.074 0.000 0.755 28 L CB -0.339 41.744 42.059 0.041 0.000 0.904 28 L HN 0.043 nan 8.230 nan 0.000 0.435 29 K N -0.655 119.772 120.400 0.046 0.000 2.063 29 K HA -0.261 4.078 4.320 0.032 0.000 0.208 29 K C 2.072 178.666 176.600 -0.009 0.000 1.048 29 K CA 1.744 58.040 56.287 0.015 0.000 0.928 29 K CB -0.373 32.139 32.500 0.020 0.000 0.713 29 K HN 0.302 nan 8.250 nan 0.000 0.442 30 H N 0.940 119.955 119.070 -0.091 0.000 2.319 30 H HA -0.107 4.468 4.556 0.031 0.000 0.299 30 H C 1.829 177.061 175.328 -0.159 0.000 1.092 30 H CA 1.792 57.725 56.048 -0.192 0.000 1.302 30 H CB -0.213 29.416 29.762 -0.223 0.000 1.373 30 H HN -0.100 nan 8.280 nan 0.000 0.497 31 V N 0.865 120.713 119.914 -0.109 0.000 2.343 31 V HA -0.256 3.883 4.120 0.032 0.000 0.247 31 V C 2.593 178.551 176.094 -0.227 0.000 1.051 31 V CA 2.264 64.467 62.300 -0.161 0.000 1.036 31 V CB -0.596 31.277 31.823 0.082 0.000 0.654 31 V HN 0.471 nan 8.190 nan 0.000 0.451 32 K N -0.035 120.282 120.400 -0.138 0.000 2.009 32 K HA -0.241 4.099 4.320 0.032 0.000 0.210 32 K C 2.411 178.893 176.600 -0.197 0.000 1.049 32 K CA 1.691 57.892 56.287 -0.142 0.000 0.929 32 K CB -0.230 32.222 32.500 -0.080 0.000 0.714 32 K HN 0.210 nan 8.250 nan 0.000 0.440 33 K N 0.827 121.106 120.400 -0.201 0.000 2.020 33 K HA -0.178 4.162 4.320 0.032 0.000 0.212 33 K C 2.249 178.680 176.600 -0.281 0.000 1.050 33 K CA 1.724 57.886 56.287 -0.210 0.000 0.929 33 K CB -0.362 32.020 32.500 -0.196 0.000 0.714 33 K HN 0.241 nan 8.250 nan 0.000 0.443 34 L N 0.610 121.556 121.223 -0.462 0.000 2.017 34 L HA -0.201 4.159 4.340 0.032 0.000 0.208 34 L C 2.364 178.876 176.870 -0.597 0.000 1.073 34 L CA 1.868 56.355 54.840 -0.587 0.000 0.745 34 L CB -0.359 41.142 42.059 -0.929 0.000 0.894 34 L HN 0.278 nan 8.230 nan 0.000 0.432 35 S N -3.205 112.106 115.700 -0.650 0.000 2.517 35 S HA 0.044 4.533 4.470 0.032 0.000 0.214 35 S C 0.905 175.365 174.600 -0.235 0.000 0.991 35 S CA -0.345 57.455 58.200 -0.665 0.000 0.906 35 S CB -0.345 62.408 63.200 -0.744 0.000 0.789 35 S HN 0.210 nan 8.310 nan 0.000 0.513 36 T N 2.854 117.284 114.554 -0.207 0.000 2.905 36 T HA 0.420 4.789 4.350 0.032 0.000 0.299 36 T C 1.352 175.912 174.700 -0.233 0.000 1.024 36 T CA 1.061 63.057 62.100 -0.173 0.000 1.151 36 T CB 0.165 68.947 68.868 -0.144 0.000 0.987 36 T HN 0.940 nan 8.240 nan 0.000 0.535 37 G N 2.159 110.810 108.800 -0.248 0.000 2.159 37 G HA2 -0.218 3.761 3.960 0.032 0.000 0.256 37 G HA3 -0.218 3.761 3.960 0.032 0.000 0.256 37 G C 0.017 174.614 174.900 -0.505 0.000 0.977 37 G CA 0.560 45.448 45.100 -0.354 0.000 0.652 37 G HN 0.870 nan 8.290 nan 0.000 0.531 38 H N -0.951 118.115 119.070 -0.008 0.000 3.605 38 H HA 0.769 5.344 4.556 0.033 0.000 0.307 38 H C 0.005 175.350 175.328 0.028 0.000 1.692 38 H CA -0.019 56.065 56.048 0.061 0.000 1.453 38 H CB 1.071 30.948 29.762 0.191 0.000 1.511 38 H HN 0.135 nan 8.280 nan 0.000 0.809 39 T N 1.613 116.304 114.554 0.228 0.000 2.856 39 T HA 0.494 4.863 4.350 0.032 0.000 0.283 39 T C -0.772 173.985 174.700 0.094 0.000 1.008 39 T CA -0.762 61.396 62.100 0.096 0.000 0.997 39 T CB 0.687 69.599 68.868 0.073 0.000 0.992 39 T HN 0.174 nan 8.240 nan 0.000 0.454 40 L N 2.564 123.770 121.223 -0.027 0.000 2.341 40 L HA 0.713 5.072 4.340 0.032 0.000 0.278 40 L C -0.802 176.054 176.870 -0.023 0.000 1.005 40 L CA -1.163 53.630 54.840 -0.077 0.000 0.818 40 L CB 1.898 43.722 42.059 -0.393 0.000 1.259 40 L HN 0.322 nan 8.230 nan 0.000 0.418 41 V N 4.457 124.400 119.914 0.049 0.000 2.448 41 V HA 0.565 4.704 4.120 0.032 0.000 0.295 41 V C -0.010 176.128 176.094 0.074 0.000 1.025 41 V CA -0.462 61.849 62.300 0.018 0.000 0.859 41 V CB 1.601 33.417 31.823 -0.011 0.000 0.988 41 V HN 0.821 nan 8.190 nan 0.000 0.431 42 M N 3.315 122.940 119.600 0.041 0.000 2.550 42 M HA 0.881 5.381 4.480 0.032 0.000 0.292 42 M C 0.078 176.364 176.300 -0.023 0.000 1.221 42 M CA -0.493 54.846 55.300 0.065 0.000 0.873 42 M CB 2.188 34.925 32.600 0.229 0.000 1.727 42 M HN 0.577 nan 8.290 nan 0.000 0.459 43 G N 0.929 109.698 108.800 -0.052 0.000 2.621 43 G HA2 0.250 4.229 3.960 0.032 0.000 0.271 43 G HA3 0.250 4.229 3.960 0.032 0.000 0.271 43 G C 0.367 175.254 174.900 -0.021 0.000 1.236 43 G CA -0.568 44.492 45.100 -0.067 0.000 0.958 43 G HN 0.915 nan 8.290 nan 0.000 0.512 44 R N -0.103 120.374 120.500 -0.039 0.000 2.096 44 R HA -0.049 4.310 4.340 0.032 0.000 0.235 44 R C 2.231 178.594 176.300 0.105 0.000 1.127 44 R CA 1.443 57.553 56.100 0.017 0.000 0.968 44 R CB -0.336 29.952 30.300 -0.020 0.000 0.861 44 R HN 0.600 nan 8.270 nan 0.000 0.440 45 K N -0.793 119.634 120.400 0.045 0.000 2.103 45 K HA -0.027 4.312 4.320 0.032 0.000 0.204 45 K C 2.057 178.673 176.600 0.025 0.000 1.052 45 K CA 1.661 57.967 56.287 0.031 0.000 0.945 45 K CB -0.098 32.400 32.500 -0.002 0.000 0.722 45 K HN 0.130 nan 8.250 nan 0.000 0.443 46 T N 1.473 116.045 114.554 0.029 0.000 2.746 46 T HA -0.162 4.207 4.350 0.032 0.000 0.267 46 T C 1.452 176.209 174.700 0.096 0.000 1.039 46 T CA 1.227 63.346 62.100 0.032 0.000 1.142 46 T CB -0.338 68.542 68.868 0.021 0.000 0.866 46 T HN 0.184 nan 8.240 nan 0.000 0.444 47 F N 2.166 122.141 119.950 0.042 0.000 2.095 47 F HA -0.108 4.438 4.527 0.031 0.000 0.298 47 F C 2.228 178.077 175.800 0.083 0.000 1.104 47 F CA 1.456 59.505 58.000 0.082 0.000 1.232 47 F CB -0.387 38.669 39.000 0.094 0.000 0.987 47 F HN 0.198 nan 8.300 nan 0.000 0.475 48 E N -0.858 119.288 120.200 -0.091 0.000 2.204 48 E HA -0.190 4.179 4.350 0.032 0.000 0.195 48 E C 2.359 178.851 176.600 -0.179 0.000 0.990 48 E CA 1.061 57.363 56.400 -0.163 0.000 0.821 48 E CB -0.269 29.444 29.700 0.021 0.000 0.750 48 E HN 0.403 nan 8.360 nan 0.000 0.477 49 S N 0.635 116.258 115.700 -0.128 0.000 2.357 49 S HA -0.079 4.410 4.470 0.032 0.000 0.221 49 S C 1.976 176.500 174.600 -0.127 0.000 1.031 49 S CA 0.595 58.729 58.200 -0.110 0.000 0.982 49 S CB -0.044 63.107 63.200 -0.082 0.000 0.853 49 S HN 0.160 nan 8.310 nan 0.000 0.458 50 I N 0.659 121.147 120.570 -0.137 0.000 2.252 50 I HA 0.036 4.225 4.170 0.032 0.000 0.245 50 I C 2.249 178.244 176.117 -0.204 0.000 1.102 50 I CA 1.068 62.302 61.300 -0.110 0.000 1.385 50 I CB -0.475 37.518 38.000 -0.012 0.000 1.064 50 I HN 0.624 nan 8.210 nan 0.000 0.414 51 G N 0.865 109.409 108.800 -0.426 0.000 2.299 51 G HA2 -0.280 3.699 3.960 0.032 0.000 0.237 51 G HA3 -0.280 3.699 3.960 0.032 0.000 0.237 51 G C 0.295 174.961 174.900 -0.391 0.000 1.027 51 G CA 0.483 45.338 45.100 -0.409 0.000 0.619 51 G HN 0.478 nan 8.290 nan 0.000 0.513 52 K N 0.140 120.387 120.400 -0.255 0.000 2.466 52 K HA 0.746 5.085 4.320 0.032 0.000 0.260 52 K C -3.275 173.451 176.600 0.210 0.000 1.011 52 K CA -2.262 54.023 56.287 -0.005 0.000 0.871 52 K CB 1.878 34.390 32.500 0.021 0.000 1.404 52 K HN 0.068 nan 8.250 nan 0.000 0.450 53 P HA 0.184 nan 4.420 nan 0.000 0.277 53 P C -0.834 176.536 177.300 0.116 0.000 1.240 53 P CA -0.496 62.776 63.100 0.286 0.000 0.798 53 P CB 0.474 32.281 31.700 0.178 0.000 0.979 54 L N 3.578 124.834 121.223 0.055 0.000 2.326 54 L HA 0.360 4.719 4.340 0.032 0.000 0.278 54 L C -1.874 174.977 176.870 -0.031 0.000 1.092 54 L CA -2.100 52.738 54.840 -0.004 0.000 0.810 54 L CB 0.545 42.566 42.059 -0.064 0.000 1.153 54 L HN 0.240 nan 8.230 nan 0.000 0.439 55 P HA 0.073 nan 4.420 nan 0.000 0.271 55 P C -0.648 176.615 177.300 -0.061 0.000 1.220 55 P CA 0.063 63.141 63.100 -0.036 0.000 0.768 55 P CB 0.626 32.309 31.700 -0.027 0.000 0.848 56 N N 0.823 119.486 118.700 -0.062 0.000 3.158 56 N HA -0.085 4.674 4.740 0.032 0.000 0.245 56 N C -0.312 175.141 175.510 -0.095 0.000 1.123 56 N CA 0.430 53.437 53.050 -0.073 0.000 0.791 56 N CB -1.036 37.405 38.487 -0.076 0.000 1.117 56 N HN 0.696 nan 8.380 nan 0.000 0.545 57 R N -1.296 119.152 120.500 -0.087 0.000 2.716 57 R HA 0.452 4.811 4.340 0.032 0.000 0.271 57 R C -0.702 175.558 176.300 -0.067 0.000 1.028 57 R CA -0.979 55.068 56.100 -0.088 0.000 0.883 57 R CB 1.752 31.981 30.300 -0.119 0.000 1.250 57 R HN 0.093 nan 8.270 nan 0.000 0.465 58 R N 1.560 122.032 120.500 -0.048 0.000 2.347 58 R HA 0.166 4.525 4.340 0.032 0.000 0.304 58 R C -0.792 175.470 176.300 -0.063 0.000 1.072 58 R CA -0.102 55.973 56.100 -0.042 0.000 0.980 58 R CB 0.519 30.804 30.300 -0.024 0.000 0.986 58 R HN 0.574 nan 8.270 nan 0.000 0.448 59 N N 4.089 122.750 118.700 -0.065 0.000 2.426 59 N HA 0.147 4.907 4.740 0.032 0.000 0.257 59 N C -1.157 174.296 175.510 -0.094 0.000 1.002 59 N CA -0.343 52.660 53.050 -0.078 0.000 0.942 59 N CB 2.042 40.501 38.487 -0.047 0.000 1.112 59 N HN 0.222 nan 8.380 nan 0.000 0.499 60 V N 2.844 122.698 119.914 -0.099 0.000 2.448 60 V HA 0.348 4.487 4.120 0.032 0.000 0.295 60 V C 0.198 176.193 176.094 -0.165 0.000 1.025 60 V CA -0.773 61.452 62.300 -0.126 0.000 0.859 60 V CB 1.889 33.652 31.823 -0.101 0.000 0.988 60 V HN 0.275 nan 8.190 nan 0.000 0.431 61 V N 5.800 125.554 119.914 -0.266 0.000 2.459 61 V HA 0.467 4.606 4.120 0.032 0.000 0.295 61 V C -0.366 175.509 176.094 -0.366 0.000 1.029 61 V CA -0.657 61.433 62.300 -0.351 0.000 0.874 61 V CB 1.823 33.269 31.823 -0.629 0.000 0.985 61 V HN 0.700 nan 8.190 nan 0.000 0.438 62 L N 4.859 125.924 121.223 -0.263 0.000 2.264 62 L HA 0.819 5.178 4.340 0.032 0.000 0.289 62 L C -0.108 176.639 176.870 -0.206 0.000 1.044 62 L CA 0.888 55.599 54.840 -0.215 0.000 0.807 62 L CB 1.400 43.379 42.059 -0.134 0.000 1.192 62 L HN 0.842 nan 8.230 nan 0.000 0.425 63 T N 1.395 115.852 114.554 -0.161 0.000 3.012 63 T HA 0.277 4.646 4.350 0.032 0.000 0.330 63 T C 0.731 175.493 174.700 0.103 0.000 1.321 63 T CA 0.067 62.116 62.100 -0.084 0.000 1.067 63 T CB 1.174 69.906 68.868 -0.226 0.000 1.235 63 T HN 0.726 nan 8.240 nan 0.000 0.479 64 S N 2.157 117.891 115.700 0.056 0.000 2.515 64 S HA 0.033 4.522 4.470 0.032 0.000 0.231 64 S C 0.596 175.191 174.600 -0.008 0.000 0.987 64 S CA 0.289 58.508 58.200 0.031 0.000 0.936 64 S CB -0.268 62.932 63.200 0.001 0.000 0.766 64 S HN 0.726 nan 8.310 nan 0.000 0.528 65 D N 3.245 123.681 120.400 0.060 0.000 2.348 65 D HA 0.108 4.767 4.640 0.032 0.000 0.259 65 D C 1.388 177.752 176.300 0.107 0.000 1.296 65 D CA 0.432 54.484 54.000 0.086 0.000 0.931 65 D CB 0.976 41.874 40.800 0.165 0.000 1.067 65 D HN 0.385 nan 8.370 nan 0.000 0.503 66 T N -0.163 114.363 114.554 -0.047 0.000 3.051 66 T HA -0.091 4.278 4.350 0.032 0.000 0.269 66 T C 1.518 176.262 174.700 0.074 0.000 1.127 66 T CA 0.500 62.564 62.100 -0.060 0.000 1.107 66 T CB -0.016 68.763 68.868 -0.149 0.000 0.898 66 T HN 0.153 nan 8.240 nan 0.000 0.517 67 S N 0.424 116.180 115.700 0.093 0.000 2.593 67 S HA 0.278 4.767 4.470 0.032 0.000 0.217 67 S C 0.148 174.819 174.600 0.118 0.000 0.966 67 S CA -0.641 57.609 58.200 0.084 0.000 0.914 67 S CB -0.486 62.745 63.200 0.052 0.000 0.776 67 S HN 0.651 nan 8.310 nan 0.000 0.523 68 F N 3.988 123.972 119.950 0.058 0.000 2.506 68 F HA 0.343 4.890 4.527 0.033 0.000 0.371 68 F C 0.318 176.135 175.800 0.027 0.000 1.078 68 F CA -0.135 57.892 58.000 0.045 0.000 1.195 68 F CB 0.302 39.334 39.000 0.053 0.000 1.099 68 F HN -0.017 nan 8.300 nan 0.000 0.548 69 N N 6.192 124.764 118.700 -0.214 0.000 2.732 69 N HA 0.166 4.925 4.740 0.032 0.000 0.247 69 N C -2.025 173.322 175.510 -0.273 0.000 1.305 69 N CA -0.268 52.715 53.050 -0.112 0.000 0.762 69 N CB 0.814 39.283 38.487 -0.030 0.000 1.361 69 N HN 0.308 nan 8.380 nan 0.000 0.545 70 V N 1.372 121.057 119.914 -0.383 0.000 2.539 70 V HA 0.331 4.470 4.120 0.032 0.000 0.292 70 V C 0.501 176.521 176.094 -0.123 0.000 1.045 70 V CA -0.723 61.380 62.300 -0.328 0.000 0.945 70 V CB 1.572 33.116 31.823 -0.465 0.000 0.993 70 V HN 0.459 nan 8.190 nan 0.000 0.464 71 E N 2.839 122.997 120.200 -0.070 0.000 2.292 71 E HA 0.386 4.755 4.350 0.032 0.000 0.265 71 E C 0.912 177.510 176.600 -0.004 0.000 1.093 71 E CA 1.065 57.448 56.400 -0.028 0.000 0.922 71 E CB 0.088 29.778 29.700 -0.016 0.000 1.001 71 E HN 0.976 nan 8.360 nan 0.000 0.444 72 G N 2.694 111.488 108.800 -0.011 0.000 2.132 72 G HA2 -0.185 3.794 3.960 0.032 0.000 0.228 72 G HA3 -0.185 3.794 3.960 0.032 0.000 0.228 72 G C -0.301 174.589 174.900 -0.016 0.000 1.000 72 G CA 0.070 45.167 45.100 -0.005 0.000 0.693 72 G HN 0.476 nan 8.290 nan 0.000 0.515 73 V N 0.558 120.449 119.914 -0.039 0.000 2.638 73 V HA 0.530 4.670 4.120 0.032 0.000 0.306 73 V C -0.726 175.343 176.094 -0.042 0.000 1.052 73 V CA -1.169 61.087 62.300 -0.073 0.000 0.885 73 V CB 2.037 33.768 31.823 -0.154 0.000 0.999 73 V HN 0.230 nan 8.190 nan 0.000 0.424 74 D N 2.413 122.774 120.400 -0.065 0.000 2.225 74 D HA 0.591 5.251 4.640 0.032 0.000 0.249 74 D C -0.506 175.729 176.300 -0.109 0.000 1.052 74 D CA -0.042 53.919 54.000 -0.066 0.000 0.909 74 D CB 2.351 43.110 40.800 -0.068 0.000 1.186 74 D HN 0.302 nan 8.370 nan 0.000 0.431 75 V N 1.656 121.493 119.914 -0.129 0.000 2.628 75 V HA 0.602 4.741 4.120 0.032 0.000 0.306 75 V C 0.331 176.207 176.094 -0.363 0.000 1.045 75 V CA -0.936 61.208 62.300 -0.260 0.000 0.905 75 V CB 1.586 33.294 31.823 -0.192 0.000 0.997 75 V HN 0.449 nan 8.190 nan 0.000 0.436 76 I N -0.203 120.104 120.570 -0.439 0.000 2.934 76 I HA 0.633 4.822 4.170 0.032 0.000 0.306 76 I C -0.148 175.680 176.117 -0.481 0.000 1.110 76 I CA -0.682 60.372 61.300 -0.410 0.000 1.019 76 I CB 2.732 40.605 38.000 -0.211 0.000 1.227 76 I HN 0.519 nan 8.210 nan 0.000 0.434 77 H N 1.498 120.533 119.070 -0.058 0.000 3.058 77 H HA 0.384 4.959 4.556 0.032 0.000 0.266 77 H C -0.100 175.205 175.328 -0.038 0.000 1.135 77 H CA 0.045 56.063 56.048 -0.051 0.000 1.174 77 H CB 1.070 30.815 29.762 -0.029 0.000 1.581 77 H HN 0.653 nan 8.280 nan 0.000 0.553 78 S N 0.139 115.860 115.700 0.036 0.000 2.570 78 S HA 0.321 4.810 4.470 0.032 0.000 0.286 78 S C 1.149 175.738 174.600 -0.019 0.000 1.099 78 S CA -0.619 57.595 58.200 0.023 0.000 0.913 78 S CB 0.933 64.158 63.200 0.042 0.000 1.085 78 S HN -0.065 nan 8.310 nan 0.000 0.480 79 I N 2.678 123.243 120.570 -0.009 0.000 2.163 79 I HA -0.131 4.058 4.170 0.032 0.000 0.243 79 I C 2.583 178.670 176.117 -0.049 0.000 1.085 79 I CA 1.601 62.879 61.300 -0.037 0.000 1.347 79 I CB -1.134 36.877 38.000 0.018 0.000 1.044 79 I HN 0.890 nan 8.210 nan 0.000 0.408 80 E N 0.944 121.184 120.200 0.068 0.000 2.233 80 E HA -0.278 4.091 4.350 0.032 0.000 0.199 80 E C 1.386 178.046 176.600 0.099 0.000 1.004 80 E CA 1.531 58.036 56.400 0.175 0.000 0.819 80 E CB 0.005 29.792 29.700 0.145 0.000 0.738 80 E HN 0.456 nan 8.360 nan 0.000 0.478 81 D N 0.320 120.716 120.400 -0.008 0.000 2.219 81 D HA -0.107 4.553 4.640 0.032 0.000 0.205 81 D C 1.955 178.193 176.300 -0.104 0.000 0.970 81 D CA 0.539 54.518 54.000 -0.035 0.000 0.851 81 D CB -0.186 40.580 40.800 -0.056 0.000 0.943 81 D HN 0.367 nan 8.370 nan 0.000 0.488 82 I N 0.304 120.721 120.570 -0.255 0.000 2.335 82 I HA -0.294 3.895 4.170 0.032 0.000 0.251 82 I C 1.605 177.534 176.117 -0.314 0.000 1.129 82 I CA 0.958 62.055 61.300 -0.338 0.000 1.402 82 I CB -0.229 37.463 38.000 -0.513 0.000 1.069 82 I HN 0.025 nan 8.210 nan 0.000 0.424 83 Y N 0.643 120.952 120.300 0.015 0.000 2.571 83 Y HA -0.126 4.442 4.550 0.031 0.000 0.294 83 Y C 2.238 178.145 175.900 0.011 0.000 1.141 83 Y CA 0.391 58.501 58.100 0.015 0.000 1.308 83 Y CB -0.449 38.020 38.460 0.015 0.000 1.002 83 Y HN 0.278 nan 8.280 nan 0.000 0.551 84 Q N 0.114 119.972 119.800 0.095 0.000 2.356 84 Q HA 0.184 4.543 4.340 0.032 0.000 0.205 84 Q C 0.231 176.253 176.000 0.036 0.000 0.901 84 Q CA 0.181 56.023 55.803 0.065 0.000 0.938 84 Q CB -0.005 28.760 28.738 0.045 0.000 1.081 84 Q HN 0.437 nan 8.270 nan 0.000 0.517 85 L N 3.536 124.770 121.223 0.018 0.000 2.477 85 L HA 0.163 4.522 4.340 0.032 0.000 0.272 85 L C -1.918 174.972 176.870 0.033 0.000 1.157 85 L CA -1.543 53.304 54.840 0.012 0.000 0.889 85 L CB -0.321 41.733 42.059 -0.008 0.000 1.158 85 L HN -0.151 nan 8.230 nan 0.000 0.473 86 P HA 0.262 nan 4.420 nan 0.000 0.269 86 P C 0.434 177.772 177.300 0.063 0.000 1.215 86 P CA 0.382 63.508 63.100 0.044 0.000 0.780 86 P CB 0.827 32.550 31.700 0.038 0.000 0.898 87 G N 0.504 109.345 108.800 0.068 0.000 2.615 87 G HA2 -0.201 3.778 3.960 0.032 0.000 0.218 87 G HA3 -0.201 3.778 3.960 0.032 0.000 0.218 87 G C -0.872 174.093 174.900 0.108 0.000 1.339 87 G CA -0.547 44.616 45.100 0.105 0.000 0.884 87 G HN 0.821 nan 8.290 nan 0.000 0.559 88 H N -0.279 118.790 119.070 -0.002 0.000 2.864 88 H HA 0.462 5.037 4.556 0.031 0.000 0.281 88 H C 0.065 175.287 175.328 -0.176 0.000 1.093 88 H CA -0.392 55.533 56.048 -0.204 0.000 1.453 88 H CB 0.353 29.815 29.762 -0.501 0.000 1.462 88 H HN 0.397 nan 8.280 nan 0.000 0.480 89 V N 7.199 127.110 119.914 -0.005 0.000 2.398 89 V HA 0.155 4.294 4.120 0.032 0.000 0.286 89 V C -0.492 175.494 176.094 -0.180 0.000 1.026 89 V CA -0.473 61.806 62.300 -0.034 0.000 0.868 89 V CB 1.019 32.852 31.823 0.016 0.000 0.982 89 V HN 0.602 nan 8.190 nan 0.000 0.443 90 F N 4.781 124.730 119.950 -0.002 0.000 2.388 90 F HA 0.497 5.043 4.527 0.031 0.000 0.358 90 F C 0.372 176.260 175.800 0.147 0.000 1.122 90 F CA -0.831 57.200 58.000 0.053 0.000 1.056 90 F CB 1.262 40.248 39.000 -0.023 0.000 1.155 90 F HN 0.234 nan 8.300 nan 0.000 0.461 91 I N 4.885 125.658 120.570 0.339 0.000 2.578 91 I HA -0.138 4.052 4.170 0.032 0.000 0.286 91 I C 0.708 177.131 176.117 0.510 0.000 1.126 91 I CA 0.472 61.976 61.300 0.341 0.000 1.380 91 I CB -0.610 37.578 38.000 0.315 0.000 1.408 91 I HN 0.629 nan 8.210 nan 0.000 0.532 92 F N 5.014 125.063 119.950 0.165 0.000 2.746 92 F HA 0.430 4.976 4.527 0.032 0.000 0.297 92 F C 1.205 177.021 175.800 0.027 0.000 1.113 92 F CA 0.381 58.478 58.000 0.162 0.000 1.367 92 F CB 0.415 39.468 39.000 0.087 0.000 1.111 92 F HN 0.637 nan 8.300 nan 0.000 0.590 93 G N -0.562 108.016 108.800 -0.371 0.000 2.371 93 G HA2 0.307 4.287 3.960 0.032 0.000 0.663 93 G HA3 0.307 4.287 3.960 0.032 0.000 0.663 93 G C -0.106 174.494 174.900 -0.500 0.000 1.311 93 G CA -0.607 43.895 45.100 -0.996 0.000 0.985 93 G HN 0.520 nan 8.290 nan 0.000 0.566 94 G N -1.601 106.954 108.800 -0.407 0.000 3.134 94 G HA2 0.510 4.489 3.960 0.032 0.000 0.158 94 G HA3 0.510 4.489 3.960 0.032 0.000 0.158 94 G C 1.116 175.806 174.900 -0.349 0.000 1.334 94 G CA 1.120 46.009 45.100 -0.351 0.000 1.001 94 G HN 0.982 nan 8.290 nan 0.000 0.600 95 Q N -0.616 119.189 119.800 0.007 0.000 2.096 95 Q HA -0.214 4.145 4.340 0.032 0.000 0.208 95 Q C 2.558 178.598 176.000 0.065 0.000 0.993 95 Q CA 3.115 59.009 55.803 0.152 0.000 0.862 95 Q CB -0.519 28.322 28.738 0.171 0.000 0.915 95 Q HN 0.633 nan 8.270 nan 0.000 0.416 96 T N -1.270 113.278 114.554 -0.009 0.000 2.904 96 T HA -0.109 4.260 4.350 0.032 0.000 0.267 96 T C 1.809 176.492 174.700 -0.029 0.000 1.059 96 T CA 0.867 62.965 62.100 -0.004 0.000 1.137 96 T CB -0.214 68.647 68.868 -0.011 0.000 0.879 96 T HN 0.217 nan 8.240 nan 0.000 0.467 97 L N 0.260 121.413 121.223 -0.117 0.000 2.056 97 L HA 0.196 4.555 4.340 0.032 0.000 0.207 97 L C 2.161 179.030 176.870 -0.001 0.000 1.078 97 L CA 1.331 56.103 54.840 -0.112 0.000 0.749 97 L CB -1.244 40.691 42.059 -0.206 0.000 0.901 97 L HN 0.200 nan 8.230 nan 0.000 0.433 98 F N 0.365 120.359 119.950 0.073 0.000 2.120 98 F HA -0.240 4.307 4.527 0.035 0.000 0.300 98 F C 2.521 178.280 175.800 -0.069 0.000 1.095 98 F CA 1.504 59.526 58.000 0.038 0.000 1.249 98 F CB -1.091 37.957 39.000 0.079 0.000 0.995 98 F HN 0.246 nan 8.300 nan 0.000 0.480 99 E N -0.109 120.161 120.200 0.117 0.000 2.106 99 E HA -0.173 4.196 4.350 0.032 0.000 0.192 99 E C 2.043 178.674 176.600 0.053 0.000 0.984 99 E CA 1.277 57.701 56.400 0.040 0.000 0.806 99 E CB -0.227 29.494 29.700 0.035 0.000 0.750 99 E HN 0.545 nan 8.360 nan 0.000 0.458 100 E N -0.019 120.220 120.200 0.064 0.000 2.152 100 E HA -0.099 4.270 4.350 0.032 0.000 0.192 100 E C 1.728 178.388 176.600 0.099 0.000 0.983 100 E CA 0.721 57.161 56.400 0.067 0.000 0.818 100 E CB 0.092 29.820 29.700 0.046 0.000 0.758 100 E HN 0.214 nan 8.360 nan 0.000 0.467 101 M N 0.200 119.877 119.600 0.128 0.000 2.514 101 M HA 0.146 4.645 4.480 0.032 0.000 0.258 101 M C 2.186 178.606 176.300 0.199 0.000 1.159 101 M CA 0.181 55.582 55.300 0.169 0.000 1.116 101 M CB -0.245 32.464 32.600 0.182 0.000 1.333 101 M HN 0.113 nan 8.290 nan 0.000 0.487 102 I N 1.329 122.001 120.570 0.170 0.000 2.194 102 I HA -0.333 3.856 4.170 0.032 0.000 0.246 102 I C 1.138 177.419 176.117 0.273 0.000 1.093 102 I CA 1.670 63.081 61.300 0.185 0.000 1.355 102 I CB 0.009 38.022 38.000 0.022 0.000 1.046 102 I HN 0.207 nan 8.210 nan 0.000 0.413 103 D N 0.749 121.265 120.400 0.192 0.000 2.371 103 D HA -0.098 4.562 4.640 0.032 0.000 0.221 103 D C 1.673 178.060 176.300 0.145 0.000 0.986 103 D CA 0.700 54.796 54.000 0.159 0.000 0.899 103 D CB 0.055 40.915 40.800 0.100 0.000 0.902 103 D HN 0.458 nan 8.370 nan 0.000 0.530 104 K N 0.227 120.739 120.400 0.186 0.000 2.399 104 K HA 0.109 4.448 4.320 0.032 0.000 0.196 104 K C 0.979 177.705 176.600 0.210 0.000 1.103 104 K CA 0.067 56.466 56.287 0.187 0.000 0.986 104 K CB 1.088 33.739 32.500 0.252 0.000 0.952 104 K HN 0.100 nan 8.250 nan 0.000 0.541 105 V N 0.456 120.521 119.914 0.251 0.000 2.953 105 V HA 0.174 4.313 4.120 0.032 0.000 0.304 105 V C 0.824 177.068 176.094 0.251 0.000 1.073 105 V CA -0.234 62.218 62.300 0.254 0.000 1.064 105 V CB 0.979 32.966 31.823 0.274 0.000 1.047 105 V HN -0.026 nan 8.190 nan 0.000 0.478 106 D N 1.708 122.227 120.400 0.198 0.000 2.183 106 D HA 0.041 4.700 4.640 0.032 0.000 0.203 106 D C 0.343 176.794 176.300 0.251 0.000 0.969 106 D CA 1.835 55.929 54.000 0.158 0.000 0.842 106 D CB 0.044 40.901 40.800 0.095 0.000 0.957 106 D HN 1.018 nan 8.370 nan 0.000 0.484 107 D N -1.231 119.356 120.400 0.313 0.000 2.671 107 D HA 0.298 4.957 4.640 0.032 0.000 0.273 107 D C -0.906 175.498 176.300 0.173 0.000 1.264 107 D CA -0.631 53.550 54.000 0.303 0.000 0.788 107 D CB 0.920 41.849 40.800 0.215 0.000 1.324 107 D HN -0.171 nan 8.370 nan 0.000 0.424 108 M N 0.051 119.641 119.600 -0.018 0.000 2.386 108 M HA 0.383 4.882 4.480 0.032 0.000 0.293 108 M C -1.631 174.607 176.300 -0.102 0.000 1.120 108 M CA -0.748 54.498 55.300 -0.090 0.000 0.909 108 M CB 2.609 34.959 32.600 -0.416 0.000 1.661 108 M HN 0.278 nan 8.290 nan 0.000 0.452 109 Y N 3.390 123.773 120.300 0.138 0.000 2.385 109 Y HA 0.598 5.170 4.550 0.036 0.000 0.341 109 Y C -0.225 175.696 175.900 0.036 0.000 0.965 109 Y CA -0.431 57.763 58.100 0.157 0.000 1.180 109 Y CB 0.689 39.271 38.460 0.204 0.000 1.139 109 Y HN 0.504 nan 8.280 nan 0.000 0.502 110 I N 3.116 123.722 120.570 0.059 0.000 2.406 110 I HA 0.301 4.490 4.170 0.032 0.000 0.290 110 I C -0.356 175.687 176.117 -0.123 0.000 0.999 110 I CA -0.665 60.539 61.300 -0.160 0.000 1.124 110 I CB 1.928 39.721 38.000 -0.345 0.000 1.289 110 I HN 0.470 nan 8.210 nan 0.000 0.441 111 T N 5.690 120.126 114.554 -0.197 0.000 2.738 111 T HA 0.266 4.635 4.350 0.032 0.000 0.298 111 T C 0.064 174.463 174.700 -0.502 0.000 0.962 111 T CA -0.400 61.503 62.100 -0.328 0.000 0.972 111 T CB 0.789 69.484 68.868 -0.288 0.000 0.928 111 T HN 0.182 nan 8.240 nan 0.000 0.474 112 V N 5.895 125.520 119.914 -0.482 0.000 2.427 112 V HA 0.186 4.325 4.120 0.032 0.000 0.268 112 V C 0.426 176.264 176.094 -0.427 0.000 1.046 112 V CA -0.613 61.389 62.300 -0.496 0.000 0.970 112 V CB 0.072 31.716 31.823 -0.298 0.000 1.001 112 V HN 0.703 nan 8.190 nan 0.000 0.476 113 I N 5.139 125.410 120.570 -0.499 0.000 2.325 113 I HA 0.263 4.452 4.170 0.032 0.000 0.291 113 I C 0.901 176.890 176.117 -0.215 0.000 1.019 113 I CA -0.035 60.958 61.300 -0.511 0.000 1.302 113 I CB 1.154 38.526 38.000 -1.047 0.000 1.401 113 I HN 0.650 nan 8.210 nan 0.000 0.485 114 E N 5.863 125.994 120.200 -0.114 0.000 2.232 114 E HA 0.420 4.789 4.350 0.032 0.000 0.296 114 E C 0.476 177.086 176.600 0.016 0.000 1.372 114 E CA -0.204 56.171 56.400 -0.042 0.000 1.527 114 E CB 0.767 30.431 29.700 -0.061 0.000 1.424 114 E HN 0.829 nan 8.360 nan 0.000 0.485 115 G N 0.739 109.594 108.800 0.093 0.000 2.682 115 G HA2 0.452 4.431 3.960 0.032 0.000 0.290 115 G HA3 0.452 4.431 3.960 0.032 0.000 0.290 115 G C -1.110 173.867 174.900 0.128 0.000 1.425 115 G CA -0.769 44.375 45.100 0.074 0.000 0.807 115 G HN 0.003 nan 8.290 nan 0.000 0.482 116 K N 0.582 120.944 120.400 -0.062 0.000 2.507 116 K HA 0.443 4.782 4.320 0.032 0.000 0.253 116 K C -1.449 175.091 176.600 -0.100 0.000 0.969 116 K CA -0.296 56.008 56.287 0.029 0.000 0.908 116 K CB 1.500 33.995 32.500 -0.008 0.000 1.127 116 K HN 0.269 nan 8.250 nan 0.000 0.437 117 F N 1.008 120.996 119.950 0.063 0.000 2.440 117 F HA 0.403 4.948 4.527 0.031 0.000 0.328 117 F C 0.947 176.718 175.800 -0.049 0.000 1.070 117 F CA -1.013 57.007 58.000 0.032 0.000 1.011 117 F CB 1.007 40.091 39.000 0.140 0.000 1.226 117 F HN 0.277 nan 8.300 nan 0.000 0.491 118 R N 1.030 121.529 120.500 -0.001 0.000 2.449 118 R HA 0.481 4.840 4.340 0.032 0.000 0.296 118 R C -0.299 175.901 176.300 -0.166 0.000 1.047 118 R CA 0.110 56.107 56.100 -0.171 0.000 1.018 118 R CB -0.149 29.863 30.300 -0.479 0.000 0.962 118 R HN 0.869 nan 8.270 nan 0.000 0.428 119 G N 1.872 110.671 108.800 -0.002 0.000 2.605 119 G HA2 0.234 4.213 3.960 0.032 0.000 0.296 119 G HA3 0.234 4.213 3.960 0.032 0.000 0.296 119 G C -0.789 174.293 174.900 0.303 0.000 1.304 119 G CA -0.608 44.534 45.100 0.070 0.000 0.941 119 G HN 0.757 nan 8.290 nan 0.000 0.475 120 D N -1.927 118.667 120.400 0.324 0.000 2.469 120 D HA 0.165 4.824 4.640 0.032 0.000 0.213 120 D C 0.634 177.092 176.300 0.263 0.000 1.135 120 D CA 0.201 54.380 54.000 0.299 0.000 0.834 120 D CB 0.506 41.418 40.800 0.187 0.000 1.009 120 D HN 0.496 nan 8.370 nan 0.000 0.507 121 T N -2.310 112.334 114.554 0.151 0.000 2.956 121 T HA 0.664 5.033 4.350 0.032 0.000 0.312 121 T C -0.945 173.780 174.700 0.042 0.000 1.151 121 T CA -0.792 61.431 62.100 0.205 0.000 1.024 121 T CB 1.300 70.238 68.868 0.115 0.000 1.140 121 T HN -0.042 nan 8.240 nan 0.000 0.473 122 F N 0.921 120.970 119.950 0.165 0.000 2.577 122 F HA 0.687 5.232 4.527 0.030 0.000 0.318 122 F C -0.329 175.619 175.800 0.248 0.000 1.065 122 F CA -1.417 56.695 58.000 0.186 0.000 0.929 122 F CB 1.798 40.869 39.000 0.118 0.000 1.237 122 F HN 0.658 nan 8.300 nan 0.000 0.468 123 F N 4.985 125.078 119.950 0.237 0.000 2.399 123 F HA 0.460 5.004 4.527 0.028 0.000 0.342 123 F C -2.087 173.792 175.800 0.132 0.000 1.106 123 F CA -2.566 55.513 58.000 0.132 0.000 1.196 123 F CB 0.623 39.594 39.000 -0.049 0.000 1.163 123 F HN 0.132 nan 8.300 nan 0.000 0.547 124 P HA 0.173 nan 4.420 nan 0.000 0.272 124 P C -2.743 174.510 177.300 -0.078 0.000 1.223 124 P CA -1.326 61.640 63.100 -0.223 0.000 0.784 124 P CB -0.154 31.382 31.700 -0.273 0.000 0.923 125 P HA 0.069 nan 4.420 nan 0.000 0.266 125 P C -0.950 176.384 177.300 0.057 0.000 1.195 125 P CA 0.645 63.721 63.100 -0.040 0.000 0.768 125 P CB -0.139 31.528 31.700 -0.055 0.000 0.838 126 Y N -1.531 118.745 120.300 -0.040 0.000 2.615 126 Y HA 0.794 5.361 4.550 0.028 0.000 0.341 126 Y C -0.664 175.208 175.900 -0.047 0.000 1.089 126 Y CA -1.278 56.826 58.100 0.006 0.000 1.049 126 Y CB 0.936 39.369 38.460 -0.044 0.000 1.296 126 Y HN 0.295 nan 8.280 nan 0.000 0.470 127 T N 1.096 115.748 114.554 0.163 0.000 2.863 127 T HA 0.416 4.785 4.350 0.032 0.000 0.285 127 T C -0.232 174.567 174.700 0.166 0.000 1.009 127 T CA -0.571 61.551 62.100 0.037 0.000 0.989 127 T CB 0.434 69.346 68.868 0.074 0.000 1.004 127 T HN 0.563 nan 8.240 nan 0.000 0.455 128 F N 1.659 121.771 119.950 0.269 0.000 2.546 128 F HA 0.099 4.632 4.527 0.009 0.000 0.298 128 F C 2.154 178.064 175.800 0.182 0.000 1.120 128 F CA 0.566 58.729 58.000 0.271 0.000 1.456 128 F CB -0.324 38.785 39.000 0.182 0.000 1.088 128 F HN 0.715 nan 8.300 nan 0.000 0.572 129 E N -0.168 120.181 120.200 0.248 0.000 2.209 129 E HA -0.199 4.170 4.350 0.032 0.000 0.196 129 E C 1.100 177.743 176.600 0.072 0.000 0.993 129 E CA 1.344 57.825 56.400 0.136 0.000 0.819 129 E CB -0.159 29.592 29.700 0.085 0.000 0.745 129 E HN 0.377 nan 8.360 nan 0.000 0.477 130 D N -1.330 119.108 120.400 0.063 0.000 2.367 130 D HA 0.046 4.705 4.640 0.032 0.000 0.207 130 D C -0.584 175.452 176.300 -0.441 0.000 1.034 130 D CA 0.362 54.227 54.000 -0.225 0.000 0.861 130 D CB 0.286 40.879 40.800 -0.346 0.000 0.943 130 D HN 0.122 nan 8.370 nan 0.000 0.515 131 W N 1.291 122.663 121.300 0.121 0.000 2.830 131 W HA 0.280 4.956 4.660 0.027 0.000 0.335 131 W C -0.250 176.386 176.519 0.194 0.000 1.043 131 W CA -0.983 56.441 57.345 0.130 0.000 1.239 131 W CB 1.198 30.738 29.460 0.134 0.000 1.378 131 W HN -0.334 nan 8.180 nan 0.000 0.456 132 E N 1.816 122.190 120.200 0.289 0.000 2.259 132 E HA 0.386 4.755 4.350 0.032 0.000 0.281 132 E C -0.744 175.958 176.600 0.170 0.000 1.027 132 E CA -0.395 56.112 56.400 0.179 0.000 0.838 132 E CB 1.103 30.847 29.700 0.073 0.000 1.066 132 E HN 0.267 nan 8.360 nan 0.000 0.401 133 V N 5.907 125.890 119.914 0.116 0.000 2.341 133 V HA 0.120 4.259 4.120 0.032 0.000 0.248 133 V C 1.242 177.343 176.094 0.011 0.000 1.107 133 V CA 0.594 62.930 62.300 0.059 0.000 1.069 133 V CB -0.217 31.587 31.823 -0.031 0.000 1.177 133 V HN 0.918 nan 8.190 nan 0.000 0.492 134 A N 4.391 127.190 122.820 -0.035 0.000 1.933 134 A HA 0.059 4.398 4.320 0.032 0.000 0.218 134 A C 1.169 178.777 177.584 0.040 0.000 1.175 134 A CA 1.465 53.477 52.037 -0.041 0.000 0.628 134 A CB -0.049 18.835 19.000 -0.193 0.000 0.814 134 A HN 1.017 nan 8.150 nan 0.000 0.444 135 S N -3.077 112.665 115.700 0.070 0.000 2.567 135 S HA 0.579 5.068 4.470 0.032 0.000 0.270 135 S C -0.790 173.865 174.600 0.092 0.000 1.152 135 S CA 0.125 58.382 58.200 0.095 0.000 0.835 135 S CB 1.249 64.537 63.200 0.147 0.000 1.115 135 S HN 0.836 nan 8.310 nan 0.000 0.459 136 S N 0.830 116.572 115.700 0.069 0.000 2.706 136 S HA 0.597 5.086 4.470 0.032 0.000 0.270 136 S C -1.733 172.897 174.600 0.049 0.000 1.163 136 S CA -0.460 57.769 58.200 0.049 0.000 1.042 136 S CB 0.713 63.910 63.200 -0.005 0.000 1.079 136 S HN 1.040 nan 8.310 nan 0.000 0.474 137 V N 4.898 124.865 119.914 0.087 0.000 2.443 137 V HA 0.445 4.584 4.120 0.032 0.000 0.293 137 V C 0.257 176.383 176.094 0.054 0.000 1.021 137 V CA -0.838 61.520 62.300 0.097 0.000 0.848 137 V CB 1.505 33.426 31.823 0.162 0.000 0.998 137 V HN 0.915 nan 8.190 nan 0.000 0.424 138 E N 3.157 123.335 120.200 -0.038 0.000 2.415 138 E HA 0.288 4.657 4.350 0.032 0.000 0.263 138 E C 0.538 177.030 176.600 -0.179 0.000 0.995 138 E CA 0.017 56.325 56.400 -0.154 0.000 0.915 138 E CB 0.979 30.605 29.700 -0.123 0.000 0.951 138 E HN 0.866 nan 8.360 nan 0.000 0.449 139 G N 4.024 112.513 108.800 -0.517 0.000 2.444 139 G HA2 0.095 4.074 3.960 0.032 0.000 0.268 139 G HA3 0.095 4.074 3.960 0.032 0.000 0.268 139 G C -0.525 174.148 174.900 -0.378 0.000 1.203 139 G CA -0.577 44.164 45.100 -0.598 0.000 0.835 139 G HN 0.574 nan 8.290 nan 0.000 0.543 140 K N 2.291 122.653 120.400 -0.063 0.000 2.218 140 K HA 0.363 4.702 4.320 0.032 0.000 0.276 140 K C -0.574 176.055 176.600 0.049 0.000 1.022 140 K CA -0.457 55.824 56.287 -0.011 0.000 0.946 140 K CB 0.723 33.244 32.500 0.035 0.000 1.000 140 K HN 0.328 nan 8.250 nan 0.000 0.468 141 L N 3.055 124.294 121.223 0.027 0.000 2.334 141 L HA 0.416 4.775 4.340 0.032 0.000 0.275 141 L C -0.282 176.618 176.870 0.049 0.000 1.036 141 L CA -0.752 54.124 54.840 0.060 0.000 0.807 141 L CB 1.497 43.576 42.059 0.032 0.000 1.231 141 L HN 0.934 nan 8.230 nan 0.000 0.438 142 D N -1.132 119.301 120.400 0.056 0.000 2.825 142 D HA 0.132 4.791 4.640 0.032 0.000 0.327 142 D C 0.237 176.565 176.300 0.047 0.000 1.277 142 D CA -0.668 53.358 54.000 0.044 0.000 0.950 142 D CB 0.731 41.557 40.800 0.043 0.000 1.438 142 D HN 0.399 nan 8.370 nan 0.000 0.526 143 E N -0.604 119.622 120.200 0.043 0.000 2.077 143 E HA -0.126 4.243 4.350 0.032 0.000 0.193 143 E C 1.279 177.917 176.600 0.063 0.000 0.989 143 E CA 0.907 57.335 56.400 0.046 0.000 0.800 143 E CB 0.043 29.767 29.700 0.039 0.000 0.746 143 E HN 0.307 nan 8.360 nan 0.000 0.452 144 K N 0.384 120.825 120.400 0.067 0.000 2.439 144 K HA 0.028 4.368 4.320 0.032 0.000 0.197 144 K C 0.370 177.012 176.600 0.071 0.000 1.041 144 K CA 0.449 56.791 56.287 0.091 0.000 0.970 144 K CB 0.124 32.675 32.500 0.085 0.000 0.773 144 K HN 0.085 nan 8.250 nan 0.000 0.479 145 N N 1.174 119.906 118.700 0.054 0.000 2.727 145 N HA 0.034 4.793 4.740 0.032 0.000 0.252 145 N C -0.025 175.523 175.510 0.062 0.000 1.283 145 N CA 0.084 53.153 53.050 0.032 0.000 0.782 145 N CB 1.604 40.119 38.487 0.046 0.000 1.199 145 N HN 0.074 nan 8.380 nan 0.000 0.520 146 T N -2.428 112.163 114.554 0.062 0.000 3.054 146 T HA 0.333 4.702 4.350 0.032 0.000 0.255 146 T C 0.641 175.381 174.700 0.067 0.000 1.035 146 T CA 0.074 62.213 62.100 0.065 0.000 0.941 146 T CB 0.133 69.040 68.868 0.065 0.000 1.026 146 T HN 0.179 nan 8.240 nan 0.000 0.533 147 I N 2.928 123.540 120.570 0.070 0.000 2.331 147 I HA 0.411 4.600 4.170 0.032 0.000 0.292 147 I C -2.548 173.634 176.117 0.108 0.000 0.998 147 I CA -2.968 58.377 61.300 0.075 0.000 1.267 147 I CB 1.445 39.495 38.000 0.085 0.000 1.386 147 I HN -0.090 nan 8.210 nan 0.000 0.476 148 P HA 0.102 nan 4.420 nan 0.000 0.268 148 P C -1.119 176.181 177.300 0.000 0.000 1.205 148 P CA 0.365 63.470 63.100 0.007 0.000 0.771 148 P CB 0.405 32.074 31.700 -0.052 0.000 0.858 149 H N -1.096 117.806 119.070 -0.279 0.000 3.037 149 H HA 0.614 5.188 4.556 0.032 0.000 0.355 149 H C -1.394 173.642 175.328 -0.487 0.000 1.263 149 H CA -0.908 54.882 56.048 -0.429 0.000 1.129 149 H CB 0.709 30.126 29.762 -0.577 0.000 1.861 149 H HN 0.158 nan 8.280 nan 0.000 0.546 150 T N 2.111 116.371 114.554 -0.491 0.000 2.881 150 T HA 0.370 4.739 4.350 0.032 0.000 0.290 150 T C -0.717 173.691 174.700 -0.488 0.000 1.000 150 T CA -0.568 61.256 62.100 -0.460 0.000 0.978 150 T CB 0.702 69.430 68.868 -0.233 0.000 0.997 150 T HN 0.307 nan 8.240 nan 0.000 0.443 151 F N 3.077 122.936 119.950 -0.151 0.000 2.413 151 F HA 0.450 4.996 4.527 0.031 0.000 0.359 151 F C 0.313 176.088 175.800 -0.042 0.000 1.122 151 F CA -0.982 56.926 58.000 -0.154 0.000 1.160 151 F CB 0.179 39.055 39.000 -0.206 0.000 1.146 151 F HN 0.203 nan 8.300 nan 0.000 0.514 152 L N 3.827 125.127 121.223 0.129 0.000 2.322 152 L HA 0.437 4.796 4.340 0.032 0.000 0.279 152 L C -0.205 176.782 176.870 0.194 0.000 1.036 152 L CA -0.698 54.221 54.840 0.131 0.000 0.807 152 L CB 1.660 43.771 42.059 0.088 0.000 1.226 152 L HN 0.611 nan 8.230 nan 0.000 0.433 153 H N 4.319 123.409 119.070 0.034 0.000 2.539 153 H HA 0.536 5.114 4.556 0.036 0.000 0.332 153 H C -1.466 173.824 175.328 -0.064 0.000 1.031 153 H CA -0.790 55.185 56.048 -0.121 0.000 1.206 153 H CB 1.279 30.963 29.762 -0.129 0.000 1.446 153 H HN 0.443 nan 8.280 nan 0.000 0.496 154 L N 6.904 128.034 121.223 -0.154 0.000 2.346 154 L HA 0.464 4.824 4.340 0.032 0.000 0.276 154 L C -0.408 176.467 176.870 0.008 0.000 1.006 154 L CA -0.897 53.925 54.840 -0.029 0.000 0.817 154 L CB 2.278 44.335 42.059 -0.004 0.000 1.272 154 L HN 0.566 nan 8.230 nan 0.000 0.421 155 I N 2.689 123.330 120.570 0.117 0.000 2.433 155 I HA 0.373 4.562 4.170 0.032 0.000 0.292 155 I C 0.172 176.396 176.117 0.178 0.000 1.001 155 I CA -0.694 60.672 61.300 0.110 0.000 1.119 155 I CB 2.118 40.070 38.000 -0.080 0.000 1.289 155 I HN 0.622 nan 8.210 nan 0.000 0.438 156 R N 5.411 125.914 120.500 0.005 0.000 2.484 156 R HA 0.069 4.428 4.340 0.032 0.000 0.293 156 R C 0.673 176.800 176.300 -0.288 0.000 1.023 156 R CA 0.162 55.931 56.100 -0.552 0.000 1.037 156 R CB 0.681 30.591 30.300 -0.649 0.000 0.951 156 R HN 0.636 nan 8.270 nan 0.000 0.418 157 K N 2.574 122.793 120.400 -0.302 0.000 2.097 157 K HA -0.077 4.262 4.320 0.032 0.000 0.205 157 K C 0.503 177.009 176.600 -0.156 0.000 1.050 157 K CA 2.044 58.233 56.287 -0.165 0.000 0.938 157 K CB 0.063 32.488 32.500 -0.124 0.000 0.718 157 K HN 0.701 nan 8.250 nan 0.000 0.442 158 K N 0.000 120.279 120.400 -0.202 0.000 2.780 158 K HA 0.000 4.339 4.320 0.032 0.000 0.191 158 K CA 0.000 nan 56.287 nan 0.000 0.838 158 K CB 0.000 nan 32.500 nan 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543