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 3fa8_1_B DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKTSTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT LELTNDGELI ETMTADDVVC TKVFVRE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.352 177.300 0.087 0.000 1.155 1 P CA 0.000 63.105 63.100 0.008 0.000 0.800 1 P CB 0.000 31.677 31.700 -0.039 0.000 0.726 2 N N 0.026 118.774 118.700 0.080 0.000 2.457 2 N HA 0.278 5.021 4.740 0.004 0.000 0.250 2 N C -0.203 175.450 175.510 0.238 0.000 0.982 2 N CA -0.378 52.776 53.050 0.174 0.000 0.941 2 N CB 0.004 38.558 38.487 0.111 0.000 1.120 2 N HN 0.289 nan 8.380 nan 0.000 0.505 3 F N 0.691 120.812 119.950 0.286 0.000 2.699 3 F HA 0.123 4.652 4.527 0.004 0.000 0.298 3 F C 1.338 177.420 175.800 0.469 0.000 1.154 3 F CA 0.230 58.463 58.000 0.388 0.000 1.457 3 F CB 0.017 39.286 39.000 0.449 0.000 1.106 3 F HN 0.276 nan 8.300 nan 0.000 0.585 4 S N 0.075 116.039 115.700 0.439 0.000 2.560 4 S HA 0.494 4.967 4.470 0.004 0.000 0.284 4 S C 0.558 175.303 174.600 0.242 0.000 1.327 4 S CA 0.414 58.794 58.200 0.300 0.000 1.055 4 S CB 0.471 63.755 63.200 0.140 0.000 0.868 4 S HN 0.534 nan 8.310 nan 0.000 0.506 5 G N 2.602 111.494 108.800 0.154 0.000 2.356 5 G HA2 0.184 4.147 3.960 0.004 0.000 0.300 5 G HA3 0.184 4.147 3.960 0.004 0.000 0.300 5 G C -1.919 172.868 174.900 -0.188 0.000 1.331 5 G CA -1.118 43.877 45.100 -0.175 0.000 0.905 5 G HN 0.543 nan 8.290 nan 0.000 0.587 6 N N -0.266 118.233 118.700 -0.335 0.000 2.424 6 N HA 0.636 5.379 4.740 0.004 0.000 0.271 6 N C -1.296 174.045 175.510 -0.280 0.000 0.985 6 N CA -0.137 52.811 53.050 -0.170 0.000 0.921 6 N CB 0.993 39.431 38.487 -0.081 0.000 1.149 6 N HN 0.511 nan 8.380 nan 0.000 0.492 7 W N 2.313 123.617 121.300 0.006 0.000 2.529 7 W HA 0.408 5.070 4.660 0.004 0.000 0.321 7 W C 0.014 176.652 176.519 0.199 0.000 1.047 7 W CA -0.920 56.458 57.345 0.055 0.000 1.216 7 W CB 1.096 30.486 29.460 -0.117 0.000 1.357 7 W HN 0.292 nan 8.180 nan 0.000 0.489 8 K N 3.164 123.835 120.400 0.452 0.000 2.207 8 K HA 0.707 5.029 4.320 0.004 0.000 0.255 8 K C -0.749 176.056 176.600 0.343 0.000 0.941 8 K CA -0.862 55.640 56.287 0.359 0.000 0.825 8 K CB 2.449 35.048 32.500 0.164 0.000 1.119 8 K HN 0.599 nan 8.250 nan 0.000 0.430 9 I N 4.255 124.902 120.570 0.129 0.000 2.634 9 I HA 0.027 4.199 4.170 0.004 0.000 0.284 9 I C 0.736 176.763 176.117 -0.150 0.000 1.124 9 I CA -0.309 60.811 61.300 -0.300 0.000 1.417 9 I CB 0.608 38.354 38.000 -0.423 0.000 1.396 9 I HN 0.907 nan 8.210 nan 0.000 0.571 10 I N 4.491 124.948 120.570 -0.188 0.000 4.471 10 I HA 0.337 4.509 4.170 0.004 0.000 0.326 10 I C 0.250 176.305 176.117 -0.103 0.000 1.300 10 I CA -0.348 60.899 61.300 -0.088 0.000 1.237 10 I CB 0.121 38.108 38.000 -0.021 0.000 1.195 10 I HN 0.539 nan 8.210 nan 0.000 0.427 11 R N 0.703 121.105 120.500 -0.163 0.000 2.712 11 R HA 0.729 5.072 4.340 0.004 0.000 0.272 11 R C -1.426 174.777 176.300 -0.162 0.000 1.032 11 R CA -0.595 55.429 56.100 -0.127 0.000 0.874 11 R CB 1.563 31.822 30.300 -0.069 0.000 1.256 11 R HN 0.015 nan 8.270 nan 0.000 0.468 12 S N -0.072 115.566 115.700 -0.102 0.000 2.533 12 S HA 0.424 4.896 4.470 0.004 0.000 0.271 12 S C -1.839 172.749 174.600 -0.021 0.000 1.143 12 S CA -0.576 57.574 58.200 -0.084 0.000 0.891 12 S CB 1.641 64.775 63.200 -0.109 0.000 1.105 12 S HN 0.741 nan 8.310 nan 0.000 0.468 13 E N 2.544 122.751 120.200 0.012 0.000 2.343 13 E HA 0.529 4.882 4.350 0.004 0.000 0.278 13 E C -0.641 176.003 176.600 0.073 0.000 0.910 13 E CA -0.850 55.572 56.400 0.037 0.000 0.757 13 E CB 0.934 30.647 29.700 0.021 0.000 1.218 13 E HN 0.492 nan 8.360 nan 0.000 0.435 14 N N 0.791 119.536 118.700 0.074 0.000 2.800 14 N HA -0.214 4.529 4.740 0.004 0.000 0.250 14 N C -0.053 175.521 175.510 0.107 0.000 1.078 14 N CA 1.033 54.124 53.050 0.068 0.000 0.804 14 N CB -1.517 36.999 38.487 0.049 0.000 1.135 14 N HN 0.629 nan 8.380 nan 0.000 0.565 15 F N 1.553 121.501 119.950 -0.003 0.000 2.075 15 F HA -0.069 4.460 4.527 0.003 0.000 0.297 15 F C 2.322 178.121 175.800 -0.001 0.000 1.113 15 F CA 2.342 60.341 58.000 -0.001 0.000 1.218 15 F CB -0.267 38.731 39.000 -0.004 0.000 0.984 15 F HN 0.250 nan 8.300 nan 0.000 0.472 16 E N -0.285 119.812 120.200 -0.172 0.000 2.150 16 E HA -0.202 4.150 4.350 0.004 0.000 0.193 16 E C 2.086 178.567 176.600 -0.199 0.000 0.985 16 E CA 1.089 57.319 56.400 -0.282 0.000 0.814 16 E CB -0.111 29.525 29.700 -0.107 0.000 0.752 16 E HN 0.368 nan 8.360 nan 0.000 0.466 17 E N 0.543 120.682 120.200 -0.102 0.000 2.110 17 E HA -0.183 4.169 4.350 0.004 0.000 0.193 17 E C 2.114 178.664 176.600 -0.084 0.000 0.988 17 E CA 0.522 56.880 56.400 -0.070 0.000 0.804 17 E CB -0.184 29.499 29.700 -0.028 0.000 0.745 17 E HN 0.265 nan 8.360 nan 0.000 0.458 18 L N 0.646 121.809 121.223 -0.099 0.000 2.056 18 L HA -0.113 4.230 4.340 0.004 0.000 0.207 18 L C 2.247 179.039 176.870 -0.130 0.000 1.078 18 L CA 1.318 56.108 54.840 -0.083 0.000 0.749 18 L CB -0.456 41.580 42.059 -0.038 0.000 0.901 18 L HN 0.065 nan 8.230 nan 0.000 0.433 19 L N -0.498 120.579 121.223 -0.243 0.000 2.046 19 L HA -0.246 4.097 4.340 0.004 0.000 0.208 19 L C 2.646 179.433 176.870 -0.138 0.000 1.077 19 L CA 1.675 56.380 54.840 -0.225 0.000 0.747 19 L CB -0.658 41.192 42.059 -0.349 0.000 0.896 19 L HN 0.335 nan 8.230 nan 0.000 0.432 20 K N 0.398 120.722 120.400 -0.127 0.000 2.026 20 K HA -0.174 4.148 4.320 0.004 0.000 0.208 20 K C 1.971 178.534 176.600 -0.061 0.000 1.048 20 K CA 1.886 58.123 56.287 -0.083 0.000 0.929 20 K CB -0.052 32.405 32.500 -0.071 0.000 0.713 20 K HN 0.296 nan 8.250 nan 0.000 0.439 21 V N -0.718 119.162 119.914 -0.056 0.000 2.970 21 V HA -0.044 4.078 4.120 0.004 0.000 0.260 21 V C 1.666 177.737 176.094 -0.037 0.000 1.100 21 V CA 1.122 63.399 62.300 -0.039 0.000 1.122 21 V CB -0.427 31.377 31.823 -0.031 0.000 0.721 21 V HN 0.215 nan 8.190 nan 0.000 0.483 22 L N 1.216 122.412 121.223 -0.046 0.000 2.554 22 L HA 0.377 4.720 4.340 0.004 0.000 0.226 22 L C 1.954 178.802 176.870 -0.037 0.000 1.137 22 L CA 0.898 55.714 54.840 -0.039 0.000 0.863 22 L CB -0.491 41.542 42.059 -0.043 0.000 0.985 22 L HN 0.652 nan 8.230 nan 0.000 0.451 23 G N -0.143 108.633 108.800 -0.041 0.000 2.141 23 G HA2 -0.231 3.732 3.960 0.004 0.000 0.231 23 G HA3 -0.231 3.732 3.960 0.004 0.000 0.231 23 G C 0.187 175.064 174.900 -0.038 0.000 0.984 23 G CA -0.054 45.026 45.100 -0.035 0.000 0.660 23 G HN 0.070 nan 8.290 nan 0.000 0.525 24 V N 3.019 122.903 119.914 -0.050 0.000 2.521 24 V HA 0.250 4.373 4.120 0.004 0.000 0.286 24 V C 1.262 177.328 176.094 -0.047 0.000 1.034 24 V CA -0.199 62.071 62.300 -0.051 0.000 1.045 24 V CB 0.637 32.417 31.823 -0.073 0.000 0.974 24 V HN 0.653 nan 8.190 nan 0.000 0.480 25 N N 4.024 122.703 118.700 -0.034 0.000 2.354 25 N HA 0.091 4.833 4.740 0.004 0.000 0.246 25 N C 0.956 176.448 175.510 -0.031 0.000 1.285 25 N CA -0.544 52.489 53.050 -0.029 0.000 0.925 25 N CB 1.707 40.182 38.487 -0.020 0.000 1.174 25 N HN 0.345 nan 8.380 nan 0.000 0.478 26 V N 1.253 121.152 119.914 -0.026 0.000 2.548 26 V HA -0.199 3.923 4.120 0.004 0.000 0.249 26 V C 2.480 178.563 176.094 -0.018 0.000 1.055 26 V CA 1.401 63.686 62.300 -0.025 0.000 1.065 26 V CB -0.658 31.153 31.823 -0.020 0.000 0.681 26 V HN 0.789 nan 8.190 nan 0.000 0.462 27 M N -0.679 118.913 119.600 -0.013 0.000 2.067 27 M HA -0.177 4.305 4.480 0.004 0.000 0.260 27 M C 2.024 178.321 176.300 -0.006 0.000 1.069 27 M CA 2.250 57.546 55.300 -0.007 0.000 1.117 27 M CB -0.217 32.381 32.600 -0.004 0.000 1.334 27 M HN 0.345 nan 8.290 nan 0.000 0.407 28 L N -0.443 120.774 121.223 -0.010 0.000 2.131 28 L HA -0.193 4.149 4.340 0.004 0.000 0.210 28 L C 2.600 179.461 176.870 -0.015 0.000 1.092 28 L CA 1.071 55.906 54.840 -0.008 0.000 0.759 28 L CB -0.765 41.286 42.059 -0.013 0.000 0.903 28 L HN 0.362 nan 8.230 nan 0.000 0.435 29 R N 0.095 120.574 120.500 -0.035 0.000 2.081 29 R HA -0.120 4.222 4.340 0.004 0.000 0.235 29 R C 2.290 178.582 176.300 -0.015 0.000 1.131 29 R CA 0.944 57.009 56.100 -0.058 0.000 0.960 29 R CB -0.206 30.044 30.300 -0.084 0.000 0.856 29 R HN 0.238 nan 8.270 nan 0.000 0.436 30 K N 0.643 121.042 120.400 -0.002 0.000 2.097 30 K HA -0.034 4.289 4.320 0.004 0.000 0.205 30 K C 2.067 178.688 176.600 0.034 0.000 1.050 30 K CA 0.808 57.106 56.287 0.018 0.000 0.938 30 K CB -0.206 32.301 32.500 0.011 0.000 0.718 30 K HN 0.174 nan 8.250 nan 0.000 0.442 31 I N 1.211 121.798 120.570 0.028 0.000 2.226 31 I HA -0.211 3.962 4.170 0.004 0.000 0.245 31 I C 2.336 178.490 176.117 0.062 0.000 1.100 31 I CA 1.165 62.487 61.300 0.036 0.000 1.374 31 I CB -1.203 36.813 38.000 0.026 0.000 1.057 31 I HN 0.008 nan 8.210 nan 0.000 0.413 32 A N 0.572 123.438 122.820 0.076 0.000 1.902 32 A HA -0.139 4.183 4.320 0.004 0.000 0.217 32 A C 2.542 180.269 177.584 0.238 0.000 1.181 32 A CA 1.639 53.766 52.037 0.149 0.000 0.623 32 A CB -0.919 18.163 19.000 0.136 0.000 0.818 32 A HN 0.245 nan 8.150 nan 0.000 0.443 33 V N -0.157 119.883 119.914 0.211 0.000 2.295 33 V HA -0.266 3.857 4.120 0.004 0.000 0.246 33 V C 3.071 179.232 176.094 0.112 0.000 1.049 33 V CA 1.978 64.407 62.300 0.215 0.000 1.024 33 V CB -1.219 30.695 31.823 0.151 0.000 0.648 33 V HN 0.628 nan 8.190 nan 0.000 0.447 34 A N 0.043 122.910 122.820 0.078 0.000 1.883 34 A HA -0.143 4.179 4.320 0.004 0.000 0.217 34 A C 2.331 179.939 177.584 0.041 0.000 1.186 34 A CA 2.113 54.178 52.037 0.048 0.000 0.624 34 A CB -0.806 18.217 19.000 0.038 0.000 0.822 34 A HN 0.612 nan 8.150 nan 0.000 0.444 35 A N -0.917 121.935 122.820 0.052 0.000 2.168 35 A HA 0.382 4.704 4.320 0.004 0.000 0.215 35 A C 1.922 179.517 177.584 0.019 0.000 1.152 35 A CA 1.366 53.426 52.037 0.038 0.000 0.716 35 A CB -0.542 18.487 19.000 0.048 0.000 0.794 35 A HN 1.063 nan 8.150 nan 0.000 0.465 36 A N -0.402 122.425 122.820 0.012 0.000 2.379 36 A HA 0.451 4.774 4.320 0.004 0.000 0.236 36 A C 0.805 178.345 177.584 -0.073 0.000 1.272 36 A CA -0.062 51.928 52.037 -0.079 0.000 0.886 36 A CB -0.264 18.603 19.000 -0.222 0.000 0.962 36 A HN 0.236 nan 8.150 nan 0.000 0.504 37 S N 1.273 116.958 115.700 -0.025 0.000 2.533 37 S HA 0.268 4.741 4.470 0.004 0.000 0.282 37 S C 0.294 174.883 174.600 -0.018 0.000 1.304 37 S CA -0.088 58.100 58.200 -0.019 0.000 1.063 37 S CB 0.180 63.380 63.200 -0.001 0.000 0.881 37 S HN 0.511 nan 8.310 nan 0.000 0.493 38 K N 0.436 120.825 120.400 -0.020 0.000 3.244 38 K HA -0.124 4.198 4.320 0.004 0.000 0.270 38 K C -2.609 174.001 176.600 0.017 0.000 1.016 38 K CA 0.159 56.444 56.287 -0.002 0.000 0.754 38 K CB -1.545 30.960 32.500 0.008 0.000 1.326 38 K HN 0.468 nan 8.250 nan 0.000 0.465 39 P HA 0.210 nan 4.420 nan 0.000 0.271 39 P C -0.828 176.576 177.300 0.174 0.000 1.216 39 P CA -0.059 63.080 63.100 0.064 0.000 0.776 39 P CB 1.498 33.226 31.700 0.047 0.000 0.881 40 A N 2.910 125.821 122.820 0.152 0.000 2.449 40 A HA 0.619 4.942 4.320 0.004 0.000 0.302 40 A C -1.116 176.520 177.584 0.086 0.000 1.048 40 A CA -0.653 51.492 52.037 0.180 0.000 0.708 40 A CB 1.617 20.687 19.000 0.115 0.000 1.274 40 A HN 0.299 nan 8.150 nan 0.000 0.410 41 V N 1.940 121.878 119.914 0.041 0.000 2.444 41 V HA 0.442 4.565 4.120 0.004 0.000 0.294 41 V C -0.122 176.017 176.094 0.075 0.000 1.022 41 V CA -0.451 61.804 62.300 -0.075 0.000 0.850 41 V CB 1.546 33.129 31.823 -0.399 0.000 0.992 41 V HN 0.956 nan 8.190 nan 0.000 0.426 42 E N 5.154 125.381 120.200 0.045 0.000 2.151 42 E HA 0.614 4.967 4.350 0.004 0.000 0.275 42 E C -1.379 175.287 176.600 0.109 0.000 0.936 42 E CA -0.527 55.940 56.400 0.111 0.000 0.777 42 E CB 1.358 31.119 29.700 0.101 0.000 1.108 42 E HN 0.642 nan 8.360 nan 0.000 0.401 43 I N 4.268 124.977 120.570 0.232 0.000 2.433 43 I HA 0.336 4.509 4.170 0.004 0.000 0.292 43 I C -0.301 175.958 176.117 0.237 0.000 1.001 43 I CA -0.877 60.563 61.300 0.233 0.000 1.119 43 I CB 1.822 40.032 38.000 0.350 0.000 1.289 43 I HN 0.306 nan 8.210 nan 0.000 0.438 44 K N 6.340 126.873 120.400 0.222 0.000 2.483 44 K HA 0.349 4.672 4.320 0.004 0.000 0.256 44 K C -0.974 175.604 176.600 -0.035 0.000 0.961 44 K CA -0.579 55.784 56.287 0.126 0.000 0.873 44 K CB 2.280 34.867 32.500 0.145 0.000 1.107 44 K HN 0.544 nan 8.250 nan 0.000 0.432 45 Q N 2.973 122.694 119.800 -0.132 0.000 2.322 45 Q HA 0.190 4.533 4.340 0.004 0.000 0.265 45 Q C -1.105 174.722 176.000 -0.289 0.000 0.985 45 Q CA -0.434 55.086 55.803 -0.471 0.000 0.849 45 Q CB 1.241 29.676 28.738 -0.504 0.000 1.274 45 Q HN 0.501 nan 8.270 nan 0.000 0.449 46 E N 3.576 123.579 120.200 -0.328 0.000 2.593 46 E HA 0.324 4.677 4.350 0.004 0.000 0.232 46 E C 0.155 176.663 176.600 -0.154 0.000 1.026 46 E CA -0.079 56.217 56.400 -0.173 0.000 0.772 46 E CB 1.232 30.857 29.700 -0.124 0.000 1.310 46 E HN 1.039 nan 8.360 nan 0.000 0.413 47 G N 3.638 112.376 108.800 -0.103 0.000 2.574 47 G HA2 -0.374 3.589 3.960 0.004 0.000 0.301 47 G HA3 -0.374 3.589 3.960 0.004 0.000 0.301 47 G C 0.514 175.447 174.900 0.055 0.000 1.166 47 G CA 0.443 45.539 45.100 -0.007 0.000 0.971 47 G HN 0.538 nan 8.290 nan 0.000 0.542 48 D N 1.509 121.996 120.400 0.144 0.000 2.340 48 D HA 0.270 4.913 4.640 0.004 0.000 0.220 48 D C 0.989 177.395 176.300 0.177 0.000 1.039 48 D CA 1.038 55.228 54.000 0.317 0.000 0.866 48 D CB 0.117 41.112 40.800 0.326 0.000 0.913 48 D HN 0.334 nan 8.370 nan 0.000 0.523 49 T N 0.492 115.001 114.554 -0.074 0.000 2.799 49 T HA 0.433 4.786 4.350 0.004 0.000 0.286 49 T C -0.358 174.091 174.700 -0.417 0.000 0.973 49 T CA -0.309 61.703 62.100 -0.146 0.000 1.035 49 T CB 0.824 69.625 68.868 -0.112 0.000 0.932 49 T HN -0.214 nan 8.240 nan 0.000 0.469 50 F N 2.093 121.701 119.950 -0.571 0.000 2.551 50 F HA 0.513 5.042 4.527 0.004 0.000 0.316 50 F C -0.573 174.948 175.800 -0.465 0.000 1.089 50 F CA -1.272 56.352 58.000 -0.627 0.000 0.915 50 F CB 1.648 39.931 39.000 -1.196 0.000 1.186 50 F HN 0.526 nan 8.300 nan 0.000 0.456 51 Y N 4.274 124.477 120.300 -0.162 0.000 2.350 51 Y HA 0.780 5.331 4.550 0.003 0.000 0.338 51 Y C -1.454 174.434 175.900 -0.019 0.000 0.961 51 Y CA -1.248 56.792 58.100 -0.099 0.000 1.100 51 Y CB 1.011 39.427 38.460 -0.075 0.000 1.179 51 Y HN 0.467 nan 8.280 nan 0.000 0.454 52 I N 7.135 127.357 120.570 -0.580 0.000 2.447 52 I HA 0.377 4.549 4.170 0.004 0.000 0.287 52 I C -1.033 174.713 176.117 -0.619 0.000 1.023 52 I CA -0.950 60.079 61.300 -0.451 0.000 1.083 52 I CB 1.958 39.839 38.000 -0.199 0.000 1.245 52 I HN 0.534 nan 8.210 nan 0.000 0.434 53 K N 4.919 125.006 120.400 -0.521 0.000 2.358 53 K HA 0.565 4.887 4.320 0.004 0.000 0.260 53 K C -1.068 175.434 176.600 -0.164 0.000 0.956 53 K CA -0.286 55.801 56.287 -0.332 0.000 0.834 53 K CB 1.608 33.992 32.500 -0.192 0.000 1.102 53 K HN 0.545 nan 8.250 nan 0.000 0.431 54 T N 2.266 116.740 114.554 -0.132 0.000 2.770 54 T HA 0.309 4.662 4.350 0.004 0.000 0.283 54 T C -0.853 173.821 174.700 -0.043 0.000 0.988 54 T CA -0.517 61.529 62.100 -0.090 0.000 0.957 54 T CB 1.393 70.192 68.868 -0.114 0.000 0.930 54 T HN 0.436 nan 8.240 nan 0.000 0.443 55 S N 2.231 117.924 115.700 -0.012 0.000 2.503 55 S HA 0.826 5.299 4.470 0.004 0.000 0.301 55 S C 0.410 175.015 174.600 0.009 0.000 1.087 55 S CA -0.910 57.292 58.200 0.004 0.000 1.042 55 S CB 1.754 64.965 63.200 0.018 0.000 1.043 55 S HN 0.898 nan 8.310 nan 0.000 0.489 56 T N -2.221 112.335 114.554 0.004 0.000 2.773 56 T HA 0.430 4.782 4.350 0.004 0.000 0.278 56 T C 1.447 176.152 174.700 0.008 0.000 1.011 56 T CA -0.087 62.014 62.100 0.002 0.000 1.014 56 T CB 0.372 69.233 68.868 -0.012 0.000 1.293 56 T HN 0.525 nan 8.240 nan 0.000 0.554 57 T N -1.047 113.511 114.554 0.007 0.000 2.929 57 T HA -0.104 4.249 4.350 0.004 0.000 0.271 57 T C 1.816 176.522 174.700 0.011 0.000 1.085 57 T CA 1.619 63.725 62.100 0.010 0.000 1.125 57 T CB -0.873 68.001 68.868 0.009 0.000 0.874 57 T HN 0.951 nan 8.240 nan 0.000 0.494 58 V N -2.990 116.930 119.914 0.011 0.000 3.455 58 V HA 0.535 4.658 4.120 0.004 0.000 0.250 58 V C 0.830 176.932 176.094 0.013 0.000 1.230 58 V CA -0.489 61.818 62.300 0.013 0.000 1.105 58 V CB -0.429 31.403 31.823 0.015 0.000 0.850 58 V HN 0.303 nan 8.190 nan 0.000 0.461 59 R N -0.333 120.174 120.500 0.011 0.000 2.651 59 R HA 0.673 5.016 4.340 0.004 0.000 0.278 59 R C -1.381 174.923 176.300 0.007 0.000 1.010 59 R CA -0.191 55.916 56.100 0.010 0.000 0.896 59 R CB 2.474 32.780 30.300 0.010 0.000 1.211 59 R HN 0.334 nan 8.270 nan 0.000 0.456 60 T N 2.227 116.787 114.554 0.010 0.000 2.841 60 T HA 0.419 4.771 4.350 0.004 0.000 0.285 60 T C -0.806 173.897 174.700 0.004 0.000 0.991 60 T CA -0.566 61.538 62.100 0.007 0.000 0.966 60 T CB 1.571 70.451 68.868 0.021 0.000 0.962 60 T HN 0.692 nan 8.240 nan 0.000 0.438 61 T N 1.032 115.577 114.554 -0.015 0.000 2.916 61 T HA 0.803 5.155 4.350 0.004 0.000 0.292 61 T C -0.950 173.719 174.700 -0.052 0.000 1.055 61 T CA -1.010 61.079 62.100 -0.018 0.000 1.009 61 T CB 2.294 71.148 68.868 -0.022 0.000 1.118 61 T HN 0.476 nan 8.240 nan 0.000 0.497 62 E N 0.756 120.934 120.200 -0.036 0.000 2.308 62 E HA 0.601 4.954 4.350 0.004 0.000 0.275 62 E C -0.811 175.766 176.600 -0.038 0.000 0.890 62 E CA -0.911 55.436 56.400 -0.089 0.000 0.754 62 E CB 2.419 32.141 29.700 0.035 0.000 1.207 62 E HN 0.829 nan 8.360 nan 0.000 0.426 63 I N -0.536 119.979 120.570 -0.092 0.000 2.740 63 I HA 0.609 4.781 4.170 0.004 0.000 0.303 63 I C -0.920 175.196 176.117 -0.002 0.000 1.044 63 I CA -0.826 60.488 61.300 0.024 0.000 1.064 63 I CB 2.077 40.144 38.000 0.112 0.000 1.249 63 I HN 0.271 nan 8.210 nan 0.000 0.433 64 N N 4.705 123.421 118.700 0.027 0.000 2.296 64 N HA 0.650 5.393 4.740 0.004 0.000 0.294 64 N C -1.567 173.855 175.510 -0.146 0.000 1.033 64 N CA -0.301 52.732 53.050 -0.030 0.000 0.839 64 N CB 2.649 41.172 38.487 0.059 0.000 1.395 64 N HN 0.675 nan 8.380 nan 0.000 0.479 65 F N -0.749 119.011 119.950 -0.317 0.000 2.686 65 F HA 0.563 5.092 4.527 0.003 0.000 0.311 65 F C -1.046 174.679 175.800 -0.126 0.000 1.128 65 F CA -1.157 56.572 58.000 -0.452 0.000 0.946 65 F CB 1.593 39.859 39.000 -1.223 0.000 1.336 65 F HN 0.102 nan 8.300 nan 0.000 0.457 66 K N 2.028 122.519 120.400 0.152 0.000 2.270 66 K HA 0.653 4.975 4.320 0.004 0.000 0.255 66 K C -1.266 175.502 176.600 0.280 0.000 0.936 66 K CA -0.890 55.496 56.287 0.165 0.000 0.809 66 K CB 2.089 34.653 32.500 0.108 0.000 1.131 66 K HN 0.747 nan 8.250 nan 0.000 0.427 67 V N 3.627 123.694 119.914 0.255 0.000 2.584 67 V HA 0.061 4.184 4.120 0.004 0.000 0.303 67 V C 1.389 177.539 176.094 0.095 0.000 1.035 67 V CA 1.904 64.267 62.300 0.104 0.000 1.172 67 V CB 0.435 32.243 31.823 -0.025 0.000 0.896 67 V HN 1.178 nan 8.190 nan 0.000 0.486 68 G N 3.907 112.733 108.800 0.043 0.000 2.199 68 G HA2 -0.199 3.764 3.960 0.004 0.000 0.254 68 G HA3 -0.199 3.764 3.960 0.004 0.000 0.254 68 G C -0.010 174.931 174.900 0.069 0.000 0.982 68 G CA 0.182 45.310 45.100 0.047 0.000 0.632 68 G HN 0.696 nan 8.290 nan 0.000 0.529 69 E N 0.907 121.177 120.200 0.115 0.000 2.176 69 E HA 0.409 4.762 4.350 0.004 0.000 0.267 69 E C -0.272 176.443 176.600 0.193 0.000 0.893 69 E CA -0.689 55.788 56.400 0.129 0.000 0.761 69 E CB 1.536 31.316 29.700 0.132 0.000 1.133 69 E HN 0.471 nan 8.360 nan 0.000 0.409 70 E N 2.394 122.668 120.200 0.123 0.000 2.413 70 E HA 0.133 4.485 4.350 0.004 0.000 0.263 70 E C -0.582 176.150 176.600 0.221 0.000 1.015 70 E CA 0.453 56.907 56.400 0.091 0.000 0.916 70 E CB 0.366 30.066 29.700 0.000 0.000 0.947 70 E HN 0.281 nan 8.360 nan 0.000 0.440 71 F N -0.837 119.118 119.950 0.008 0.000 2.692 71 F HA 0.509 5.038 4.527 0.003 0.000 0.320 71 F C -0.668 175.147 175.800 0.024 0.000 1.123 71 F CA -1.379 56.645 58.000 0.040 0.000 0.961 71 F CB 1.062 40.120 39.000 0.097 0.000 1.383 71 F HN 0.249 nan 8.300 nan 0.000 0.483 72 E N 0.760 121.030 120.200 0.116 0.000 2.166 72 E HA 0.471 4.823 4.350 0.004 0.000 0.275 72 E C -1.056 175.603 176.600 0.099 0.000 0.941 72 E CA -0.362 56.035 56.400 -0.005 0.000 0.784 72 E CB 1.739 31.464 29.700 0.041 0.000 1.115 72 E HN 0.876 nan 8.360 nan 0.000 0.399 73 E N 2.996 123.191 120.200 -0.007 0.000 2.245 73 E HA 0.354 4.706 4.350 0.004 0.000 0.199 73 E C -0.800 175.814 176.600 0.023 0.000 0.951 73 E CA -0.897 55.551 56.400 0.080 0.000 0.866 73 E CB 1.119 30.925 29.700 0.177 0.000 2.026 73 E HN 0.354 nan 8.360 nan 0.000 0.436 74 Q N 0.499 120.318 119.800 0.032 0.000 2.413 74 Q HA 0.373 4.715 4.340 0.004 0.000 0.276 74 Q C -0.863 175.151 176.000 0.022 0.000 1.099 74 Q CA -0.874 54.940 55.803 0.017 0.000 0.814 74 Q CB 2.356 31.107 28.738 0.021 0.000 1.379 74 Q HN 0.690 nan 8.270 nan 0.000 0.436 75 T N -2.394 112.170 114.554 0.018 0.000 2.748 75 T HA 0.036 4.388 4.350 0.004 0.000 0.304 75 T C 1.131 175.854 174.700 0.038 0.000 1.041 75 T CA -0.515 61.604 62.100 0.032 0.000 1.033 75 T CB 0.632 69.510 68.868 0.017 0.000 0.995 75 T HN 0.397 nan 8.240 nan 0.000 0.536 76 V N 1.253 121.200 119.914 0.054 0.000 2.568 76 V HA -0.123 4.000 4.120 0.004 0.000 0.253 76 V C 1.972 178.102 176.094 0.060 0.000 1.072 76 V CA 2.518 64.865 62.300 0.078 0.000 1.084 76 V CB -0.971 30.918 31.823 0.111 0.000 0.676 76 V HN 1.045 nan 8.190 nan 0.000 0.469 77 D N -1.366 119.049 120.400 0.024 0.000 2.328 77 D HA 0.214 4.856 4.640 0.004 0.000 0.221 77 D C 1.375 177.680 176.300 0.009 0.000 1.072 77 D CA 0.906 54.908 54.000 0.004 0.000 0.850 77 D CB 0.399 41.188 40.800 -0.019 0.000 0.922 77 D HN 0.631 nan 8.370 nan 0.000 0.516 78 G N 0.711 109.521 108.800 0.017 0.000 2.163 78 G HA2 -0.243 3.719 3.960 0.004 0.000 0.213 78 G HA3 -0.243 3.719 3.960 0.004 0.000 0.213 78 G C 0.072 174.978 174.900 0.009 0.000 0.991 78 G CA -0.519 44.590 45.100 0.016 0.000 0.653 78 G HN 0.373 nan 8.290 nan 0.000 0.518 79 R N 1.010 121.512 120.500 0.004 0.000 2.308 79 R HA 0.462 4.804 4.340 0.004 0.000 0.305 79 R C -2.577 173.720 176.300 -0.005 0.000 1.053 79 R CA -1.748 54.351 56.100 -0.002 0.000 0.957 79 R CB 0.875 31.170 30.300 -0.008 0.000 1.022 79 R HN 0.086 nan 8.270 nan 0.000 0.461 80 P HA -0.006 nan 4.420 nan 0.000 0.268 80 P C -0.591 176.692 177.300 -0.028 0.000 1.204 80 P CA -0.336 62.757 63.100 -0.011 0.000 0.768 80 P CB 0.533 32.229 31.700 -0.006 0.000 0.842 81 C N 1.269 120.541 119.300 -0.046 0.000 3.171 81 C HA 0.614 5.077 4.460 0.004 0.000 0.308 81 C C -0.886 174.026 174.990 -0.130 0.000 1.334 81 C CA -1.158 57.813 59.018 -0.079 0.000 1.473 81 C CB 1.609 29.302 27.740 -0.078 0.000 1.866 81 C HN 0.388 nan 8.230 nan 0.000 0.465 82 K N 1.713 122.019 120.400 -0.156 0.000 2.185 82 K HA 0.680 5.002 4.320 0.004 0.000 0.269 82 K C -0.370 176.025 176.600 -0.342 0.000 0.987 82 K CA 0.104 56.253 56.287 -0.230 0.000 0.865 82 K CB 1.908 34.317 32.500 -0.153 0.000 1.090 82 K HN 0.806 nan 8.250 nan 0.000 0.450 83 S N 1.910 117.239 115.700 -0.618 0.000 2.566 83 S HA 0.599 5.071 4.470 0.004 0.000 0.298 83 S C -1.518 172.704 174.600 -0.631 0.000 1.083 83 S CA -0.769 56.989 58.200 -0.737 0.000 0.978 83 S CB 1.343 63.889 63.200 -1.090 0.000 1.073 83 S HN 0.417 nan 8.310 nan 0.000 0.491 84 L N 2.806 123.785 121.223 -0.407 0.000 2.528 84 L HA 0.615 4.957 4.340 0.004 0.000 0.267 84 L C -1.534 175.153 176.870 -0.305 0.000 0.961 84 L CA -0.368 54.335 54.840 -0.227 0.000 0.866 84 L CB 1.479 43.435 42.059 -0.171 0.000 1.248 84 L HN 0.459 nan 8.230 nan 0.000 0.404 85 V N 5.028 124.775 119.914 -0.279 0.000 2.427 85 V HA 0.597 4.720 4.120 0.004 0.000 0.286 85 V C -0.089 175.790 176.094 -0.358 0.000 1.034 85 V CA -0.606 61.407 62.300 -0.477 0.000 0.893 85 V CB 1.598 33.024 31.823 -0.662 0.000 0.982 85 V HN 0.719 nan 8.190 nan 0.000 0.452 86 K N 2.919 123.086 120.400 -0.388 0.000 2.426 86 K HA 0.426 4.749 4.320 0.004 0.000 0.251 86 K C -1.430 174.993 176.600 -0.295 0.000 0.941 86 K CA -0.688 55.436 56.287 -0.273 0.000 0.808 86 K CB 2.333 34.753 32.500 -0.134 0.000 1.265 86 K HN 0.554 nan 8.250 nan 0.000 0.432 87 W N 2.107 123.391 121.300 -0.027 0.000 2.308 87 W HA 0.038 4.701 4.660 0.005 0.000 0.324 87 W C 1.397 177.910 176.519 -0.011 0.000 1.387 87 W CA 0.221 57.564 57.345 -0.004 0.000 1.250 87 W CB 0.483 29.967 29.460 0.039 0.000 1.257 87 W HN 0.772 nan 8.180 nan 0.000 0.554 88 E N 1.581 121.932 120.200 0.251 0.000 2.276 88 E HA -0.014 4.338 4.350 0.004 0.000 0.193 88 E C 0.568 177.268 176.600 0.168 0.000 0.983 88 E CA 0.852 57.343 56.400 0.151 0.000 0.861 88 E CB 0.417 30.168 29.700 0.084 0.000 0.817 88 E HN 0.408 nan 8.360 nan 0.000 0.485 89 S N -1.412 114.431 115.700 0.238 0.000 2.724 89 S HA 0.122 4.594 4.470 0.004 0.000 0.278 89 S C 0.558 175.236 174.600 0.130 0.000 1.190 89 S CA -0.429 57.862 58.200 0.152 0.000 0.860 89 S CB 1.012 64.282 63.200 0.117 0.000 1.206 89 S HN 0.038 nan 8.310 nan 0.000 0.507 90 E N 0.938 121.150 120.200 0.020 0.000 2.118 90 E HA -0.113 4.240 4.350 0.004 0.000 0.195 90 E C 0.931 177.554 176.600 0.039 0.000 0.992 90 E CA 2.087 58.438 56.400 -0.081 0.000 0.804 90 E CB -0.145 29.524 29.700 -0.051 0.000 0.741 90 E HN 0.557 nan 8.360 nan 0.000 0.458 91 N N -0.341 118.465 118.700 0.176 0.000 2.184 91 N HA 0.079 4.822 4.740 0.004 0.000 0.206 91 N C -0.553 175.243 175.510 0.477 0.000 1.151 91 N CA 0.099 53.308 53.050 0.265 0.000 0.878 91 N CB 0.988 39.543 38.487 0.112 0.000 1.014 91 N HN 0.010 nan 8.380 nan 0.000 0.512 92 K N 1.467 122.170 120.400 0.505 0.000 2.513 92 K HA 0.358 4.681 4.320 0.004 0.000 0.251 92 K C -1.130 175.679 176.600 0.348 0.000 0.939 92 K CA -0.532 56.002 56.287 0.411 0.000 0.793 92 K CB 1.750 34.387 32.500 0.228 0.000 1.241 92 K HN -0.059 nan 8.250 nan 0.000 0.431 93 M N 1.802 121.454 119.600 0.085 0.000 2.598 93 M HA 0.618 5.100 4.480 0.004 0.000 0.317 93 M C -1.400 174.735 176.300 -0.276 0.000 1.179 93 M CA -0.933 54.216 55.300 -0.252 0.000 0.936 93 M CB 2.036 34.209 32.600 -0.713 0.000 1.713 93 M HN 0.184 nan 8.290 nan 0.000 0.460 94 V N 1.844 121.532 119.914 -0.377 0.000 2.588 94 V HA 0.487 4.609 4.120 0.004 0.000 0.304 94 V C -1.117 174.579 176.094 -0.662 0.000 1.042 94 V CA -0.653 61.394 62.300 -0.423 0.000 0.877 94 V CB 1.825 33.502 31.823 -0.243 0.000 0.996 94 V HN 1.079 nan 8.190 nan 0.000 0.425 95 C N 5.042 123.765 119.300 -0.961 0.000 2.319 95 C HA 0.661 5.124 4.460 0.004 0.000 0.323 95 C C -0.286 174.277 174.990 -0.711 0.000 1.277 95 C CA -0.462 57.902 59.018 -1.089 0.000 1.517 95 C CB 0.365 26.810 27.740 -2.158 0.000 2.206 95 C HN 0.899 nan 8.230 nan 0.000 0.486 96 E N 4.120 124.039 120.200 -0.468 0.000 2.216 96 E HA 0.369 4.722 4.350 0.004 0.000 0.279 96 E C -0.698 175.730 176.600 -0.287 0.000 0.997 96 E CA -0.142 56.071 56.400 -0.312 0.000 0.817 96 E CB 1.692 31.259 29.700 -0.222 0.000 1.096 96 E HN 0.728 nan 8.360 nan 0.000 0.393 97 Q N 1.404 121.079 119.800 -0.209 0.000 2.306 97 Q HA 0.491 4.833 4.340 0.004 0.000 0.265 97 Q C -0.973 174.950 176.000 -0.129 0.000 1.022 97 Q CA -0.900 54.800 55.803 -0.171 0.000 0.853 97 Q CB 1.815 30.492 28.738 -0.103 0.000 1.327 97 Q HN 0.160 nan 8.270 nan 0.000 0.449 98 K N 1.454 121.779 120.400 -0.125 0.000 2.535 98 K HA 0.412 4.734 4.320 0.004 0.000 0.250 98 K C -1.135 175.417 176.600 -0.080 0.000 0.948 98 K CA -0.490 55.741 56.287 -0.093 0.000 0.796 98 K CB 1.550 33.995 32.500 -0.093 0.000 1.216 98 K HN 0.382 nan 8.250 nan 0.000 0.432 99 L N 3.502 124.690 121.223 -0.059 0.000 2.483 99 L HA 0.056 4.398 4.340 0.004 0.000 0.276 99 L C 1.335 178.178 176.870 -0.046 0.000 1.213 99 L CA -0.127 54.685 54.840 -0.047 0.000 0.843 99 L CB 0.193 42.231 42.059 -0.035 0.000 1.107 99 L HN 0.603 nan 8.230 nan 0.000 0.487 100 L N 1.228 122.427 121.223 -0.039 0.000 2.027 100 L HA -0.064 4.278 4.340 0.004 0.000 0.206 100 L C 0.837 177.692 176.870 -0.025 0.000 1.074 100 L CA 1.552 56.372 54.840 -0.033 0.000 0.745 100 L CB -0.228 41.816 42.059 -0.025 0.000 0.898 100 L HN 0.585 nan 8.230 nan 0.000 0.433 101 K N -1.080 119.307 120.400 -0.022 0.000 2.422 101 K HA 0.531 4.854 4.320 0.004 0.000 0.251 101 K C -0.386 176.203 176.600 -0.019 0.000 0.933 101 K CA 0.044 56.320 56.287 -0.018 0.000 0.798 101 K CB 2.290 34.782 32.500 -0.013 0.000 1.238 101 K HN 0.129 nan 8.250 nan 0.000 0.428 102 G N 1.903 110.692 108.800 -0.018 0.000 2.712 102 G HA2 -0.176 3.786 3.960 0.004 0.000 0.683 102 G HA3 -0.176 3.786 3.960 0.004 0.000 0.683 102 G C -1.099 173.789 174.900 -0.021 0.000 1.320 102 G CA -0.809 44.280 45.100 -0.018 0.000 0.847 102 G HN 0.551 nan 8.290 nan 0.000 0.553 103 E N -0.938 119.250 120.200 -0.020 0.000 2.243 103 E HA 0.755 5.108 4.350 0.004 0.000 0.260 103 E C 0.600 177.187 176.600 -0.021 0.000 0.985 103 E CA -0.022 56.365 56.400 -0.022 0.000 0.858 103 E CB 1.849 31.537 29.700 -0.020 0.000 1.210 103 E HN 1.381 nan 8.360 nan 0.000 0.411 104 G N 0.601 109.387 108.800 -0.023 0.000 2.441 104 G HA2 0.377 4.340 3.960 0.004 0.000 0.294 104 G HA3 0.377 4.340 3.960 0.004 0.000 0.294 104 G C -2.753 172.133 174.900 -0.023 0.000 1.393 104 G CA -0.917 44.170 45.100 -0.022 0.000 0.796 104 G HN 0.378 nan 8.290 nan 0.000 0.494 105 P HA 0.321 nan 4.420 nan 0.000 0.272 105 P C -0.555 176.730 177.300 -0.025 0.000 1.240 105 P CA -0.292 62.795 63.100 -0.022 0.000 0.791 105 P CB 0.466 32.154 31.700 -0.019 0.000 0.978 106 K N 0.817 121.201 120.400 -0.027 0.000 2.383 106 K HA 0.306 4.628 4.320 0.004 0.000 0.286 106 K C 0.319 176.902 176.600 -0.028 0.000 1.051 106 K CA -0.067 56.200 56.287 -0.034 0.000 0.974 106 K CB -0.020 32.458 32.500 -0.037 0.000 0.968 106 K HN 0.557 nan 8.250 nan 0.000 0.475 107 T N -0.846 113.688 114.554 -0.032 0.000 2.885 107 T HA 0.631 4.983 4.350 0.004 0.000 0.285 107 T C -0.246 174.433 174.700 -0.034 0.000 1.019 107 T CA -0.847 61.245 62.100 -0.014 0.000 1.010 107 T CB 1.636 70.509 68.868 0.009 0.000 1.022 107 T HN 0.571 nan 8.240 nan 0.000 0.466 108 S N 1.087 116.782 115.700 -0.009 0.000 2.615 108 S HA 0.817 5.289 4.470 0.004 0.000 0.269 108 S C -1.605 173.031 174.600 0.060 0.000 1.161 108 S CA -1.206 56.949 58.200 -0.074 0.000 0.817 108 S CB 1.402 64.521 63.200 -0.135 0.000 1.131 108 S HN 1.268 nan 8.310 nan 0.000 0.467 109 W N 0.197 121.446 121.300 -0.086 0.000 3.062 109 W HA 0.765 5.428 4.660 0.004 0.000 0.336 109 W C -1.443 175.019 176.519 -0.095 0.000 1.224 109 W CA -0.538 56.763 57.345 -0.073 0.000 1.159 109 W CB 0.796 30.213 29.460 -0.071 0.000 1.454 109 W HN 1.141 nan 8.180 nan 0.000 0.569 110 T N -0.617 114.132 114.554 0.325 0.000 2.900 110 T HA 0.772 5.124 4.350 0.004 0.000 0.303 110 T C -1.530 173.351 174.700 0.301 0.000 1.142 110 T CA -0.862 61.333 62.100 0.158 0.000 1.007 110 T CB 2.321 71.222 68.868 0.055 0.000 1.156 110 T HN 0.537 nan 8.240 nan 0.000 0.490 111 L N 1.274 122.627 121.223 0.217 0.000 2.409 111 L HA 0.657 4.999 4.340 0.004 0.000 0.272 111 L C -0.549 176.492 176.870 0.284 0.000 0.980 111 L CA -0.669 54.297 54.840 0.211 0.000 0.826 111 L CB 2.176 44.331 42.059 0.160 0.000 1.268 111 L HN 0.880 nan 8.230 nan 0.000 0.407 112 E N 3.335 123.691 120.200 0.261 0.000 2.248 112 E HA 0.435 4.787 4.350 0.004 0.000 0.267 112 E C -1.819 174.842 176.600 0.101 0.000 0.877 112 E CA -0.877 55.676 56.400 0.255 0.000 0.759 112 E CB 2.544 32.334 29.700 0.151 0.000 1.182 112 E HN 0.359 nan 8.360 nan 0.000 0.418 113 L N 4.678 125.873 121.223 -0.047 0.000 2.265 113 L HA 0.359 4.702 4.340 0.004 0.000 0.289 113 L C 0.001 176.819 176.870 -0.087 0.000 1.033 113 L CA -0.040 54.642 54.840 -0.264 0.000 0.814 113 L CB 1.063 42.687 42.059 -0.725 0.000 1.203 113 L HN 0.723 nan 8.230 nan 0.000 0.423 114 T N 0.808 115.345 114.554 -0.028 0.000 2.788 114 T HA 0.240 4.592 4.350 0.004 0.000 0.280 114 T C 0.992 175.701 174.700 0.015 0.000 0.984 114 T CA -0.474 61.633 62.100 0.011 0.000 0.972 114 T CB 0.533 69.420 68.868 0.031 0.000 1.039 114 T HN 0.554 nan 8.240 nan 0.000 0.530 115 N N 0.351 119.063 118.700 0.021 0.000 2.459 115 N HA -0.004 4.738 4.740 0.004 0.000 0.181 115 N C 0.769 176.297 175.510 0.030 0.000 1.046 115 N CA 0.536 53.598 53.050 0.021 0.000 0.904 115 N CB -0.319 38.180 38.487 0.019 0.000 0.964 115 N HN 0.597 nan 8.380 nan 0.000 0.444 116 D N -0.522 119.902 120.400 0.039 0.000 2.349 116 D HA 0.142 4.785 4.640 0.004 0.000 0.224 116 D C 1.107 177.449 176.300 0.070 0.000 1.029 116 D CA 0.343 54.371 54.000 0.047 0.000 0.879 116 D CB -0.157 40.671 40.800 0.047 0.000 0.906 116 D HN 0.289 nan 8.370 nan 0.000 0.528 117 G N 0.864 109.714 108.800 0.084 0.000 2.136 117 G HA2 -0.286 3.676 3.960 0.004 0.000 0.242 117 G HA3 -0.286 3.676 3.960 0.004 0.000 0.242 117 G C 0.057 175.110 174.900 0.254 0.000 0.989 117 G CA -0.140 45.048 45.100 0.147 0.000 0.682 117 G HN 0.366 nan 8.290 nan 0.000 0.522 118 E N -0.841 119.463 120.200 0.172 0.000 2.283 118 E HA 0.610 4.963 4.350 0.004 0.000 0.271 118 E C -0.337 176.293 176.600 0.050 0.000 1.031 118 E CA -0.895 55.619 56.400 0.189 0.000 0.868 118 E CB 1.875 31.648 29.700 0.122 0.000 1.094 118 E HN 0.197 nan 8.360 nan 0.000 0.401 119 L N 3.499 124.697 121.223 -0.042 0.000 2.287 119 L HA 0.413 4.756 4.340 0.004 0.000 0.287 119 L C -1.263 175.621 176.870 0.024 0.000 1.022 119 L CA -0.121 54.549 54.840 -0.284 0.000 0.814 119 L CB 0.758 42.213 42.059 -1.007 0.000 1.217 119 L HN 0.436 nan 8.230 nan 0.000 0.420 120 I N 4.589 125.183 120.570 0.040 0.000 2.354 120 I HA 0.409 4.581 4.170 0.004 0.000 0.292 120 I C -0.200 175.991 176.117 0.124 0.000 0.989 120 I CA -0.444 60.918 61.300 0.103 0.000 1.188 120 I CB 1.592 39.639 38.000 0.077 0.000 1.342 120 I HN 0.609 nan 8.210 nan 0.000 0.457 121 E N 5.494 125.797 120.200 0.172 0.000 2.171 121 E HA 0.484 4.837 4.350 0.004 0.000 0.271 121 E C -0.949 175.734 176.600 0.138 0.000 0.916 121 E CA -0.521 55.972 56.400 0.156 0.000 0.774 121 E CB 1.610 31.417 29.700 0.178 0.000 1.128 121 E HN 0.697 nan 8.360 nan 0.000 0.403 122 T N 1.662 116.305 114.554 0.148 0.000 2.908 122 T HA 0.672 5.025 4.350 0.004 0.000 0.290 122 T C -0.224 174.577 174.700 0.169 0.000 1.034 122 T CA -0.891 61.287 62.100 0.130 0.000 1.010 122 T CB 1.237 70.164 68.868 0.099 0.000 1.068 122 T HN 0.437 nan 8.240 nan 0.000 0.481 123 M N 1.916 121.603 119.600 0.144 0.000 2.393 123 M HA 0.480 4.963 4.480 0.004 0.000 0.299 123 M C -0.949 175.414 176.300 0.107 0.000 1.103 123 M CA -0.576 54.820 55.300 0.160 0.000 0.910 123 M CB 2.921 35.616 32.600 0.158 0.000 1.659 123 M HN 0.722 nan 8.290 nan 0.000 0.445 124 T N 1.908 116.513 114.554 0.085 0.000 2.876 124 T HA 0.847 5.200 4.350 0.004 0.000 0.289 124 T C -1.205 173.513 174.700 0.030 0.000 1.014 124 T CA -0.716 61.412 62.100 0.045 0.000 0.986 124 T CB 1.841 70.724 68.868 0.026 0.000 1.021 124 T HN 0.720 nan 8.240 nan 0.000 0.458 125 A N 2.942 125.771 122.820 0.016 0.000 2.402 125 A HA 0.679 5.002 4.320 0.004 0.000 0.291 125 A C 0.057 177.638 177.584 -0.005 0.000 1.051 125 A CA -0.626 51.412 52.037 0.002 0.000 0.716 125 A CB 0.661 19.661 19.000 -0.001 0.000 1.223 125 A HN 0.779 nan 8.150 nan 0.000 0.425 126 D N 1.132 121.526 120.400 -0.010 0.000 4.049 126 D HA -0.244 4.398 4.640 0.004 0.000 0.154 126 D C 0.538 176.834 176.300 -0.007 0.000 0.764 126 D CA 2.465 56.458 54.000 -0.011 0.000 1.058 126 D CB -0.419 40.374 40.800 -0.012 0.000 0.472 126 D HN 0.830 nan 8.370 nan 0.000 0.449 127 D N 0.628 121.024 120.400 -0.006 0.000 2.395 127 D HA 0.164 4.807 4.640 0.004 0.000 0.213 127 D C 0.211 176.511 176.300 0.001 0.000 1.110 127 D CA 0.004 54.002 54.000 -0.003 0.000 0.835 127 D CB 0.081 40.879 40.800 -0.005 0.000 0.965 127 D HN 0.184 nan 8.370 nan 0.000 0.505 128 V N 0.895 120.810 119.914 0.001 0.000 2.483 128 V HA 0.418 4.540 4.120 0.004 0.000 0.295 128 V C -0.053 176.051 176.094 0.017 0.000 1.035 128 V CA -0.839 61.465 62.300 0.005 0.000 0.896 128 V CB 2.144 33.965 31.823 -0.003 0.000 0.986 128 V HN -0.048 nan 8.190 nan 0.000 0.447 129 V N 3.812 123.741 119.914 0.025 0.000 2.483 129 V HA 0.354 4.477 4.120 0.004 0.000 0.297 129 V C -0.168 175.957 176.094 0.052 0.000 1.027 129 V CA -0.572 61.752 62.300 0.040 0.000 0.855 129 V CB 1.727 33.572 31.823 0.036 0.000 0.995 129 V HN 1.042 nan 8.190 nan 0.000 0.424 130 C N 4.693 124.038 119.300 0.075 0.000 2.350 130 C HA 0.818 5.281 4.460 0.004 0.000 0.348 130 C C 0.461 175.503 174.990 0.087 0.000 1.260 130 C CA 0.239 59.316 59.018 0.099 0.000 1.966 130 C CB 0.240 28.078 27.740 0.163 0.000 2.380 130 C HN 0.969 nan 8.230 nan 0.000 0.535 131 T N 5.793 120.387 114.554 0.066 0.000 2.881 131 T HA 0.474 4.827 4.350 0.004 0.000 0.290 131 T C -1.057 173.651 174.700 0.014 0.000 1.000 131 T CA -0.531 61.599 62.100 0.050 0.000 0.978 131 T CB 1.208 70.099 68.868 0.038 0.000 0.997 131 T HN 0.742 nan 8.240 nan 0.000 0.443 132 K N 1.848 122.254 120.400 0.009 0.000 2.371 132 K HA 0.769 5.091 4.320 0.004 0.000 0.251 132 K C -1.269 175.269 176.600 -0.103 0.000 0.934 132 K CA -0.920 55.299 56.287 -0.114 0.000 0.798 132 K CB 2.604 35.021 32.500 -0.138 0.000 1.204 132 K HN 0.270 nan 8.250 nan 0.000 0.427 133 V N 3.603 123.367 119.914 -0.249 0.000 2.540 133 V HA 0.524 4.646 4.120 0.004 0.000 0.302 133 V C -1.047 174.891 176.094 -0.260 0.000 1.035 133 V CA -0.807 61.428 62.300 -0.108 0.000 0.873 133 V CB 0.873 32.675 31.823 -0.036 0.000 0.992 133 V HN 0.565 nan 8.190 nan 0.000 0.428 134 F N 3.155 123.139 119.950 0.058 0.000 2.579 134 F HA 0.840 5.369 4.527 0.004 0.000 0.324 134 F C 0.134 176.120 175.800 0.311 0.000 1.058 134 F CA -0.959 57.145 58.000 0.173 0.000 0.944 134 F CB 2.125 41.257 39.000 0.220 0.000 1.245 134 F HN 0.413 nan 8.300 nan 0.000 0.477 135 V N -0.948 119.290 119.914 0.541 0.000 2.960 135 V HA 0.648 4.771 4.120 0.004 0.000 0.315 135 V C -0.333 175.936 176.094 0.292 0.000 1.087 135 V CA -1.380 61.191 62.300 0.452 0.000 0.982 135 V CB 1.837 33.785 31.823 0.207 0.000 1.039 135 V HN 0.724 nan 8.190 nan 0.000 0.437 136 R N 1.667 122.096 120.500 -0.118 0.000 2.489 136 R HA 0.249 4.591 4.340 0.004 0.000 0.287 136 R C 0.279 176.435 176.300 -0.240 0.000 1.053 136 R CA 0.002 55.760 56.100 -0.570 0.000 1.036 136 R CB 0.843 30.737 30.300 -0.676 0.000 0.966 136 R HN 0.955 nan 8.270 nan 0.000 0.432 137 E N 0.000 120.064 120.200 -0.226 0.000 2.725 137 E HA 0.000 4.352 4.350 0.004 0.000 0.291 137 E CA 0.000 56.334 56.400 -0.111 0.000 0.976 137 E CB 0.000 29.660 29.700 -0.067 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440