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 1j89_1_B DATA FIRST_RESID 4 DATA SEQUENCE KPKVSLNPPW NRIFKGENVT LTcNGNNFFE VSSTKWFHNG SLSEETNSSL DATA SEQUENCE NIVNAKFEDS GEYKcQHQQV NESEPVYLEV FSDWLLLQAS AEVVMEGQPL DATA SEQUENCE FLRcHGWRNW DVYKVIYYKD GEALKYWYEN HNISITNATV EDSGTYYcTG DATA SEQUENCE KVWQLDYESE PLNITVIK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.614 176.600 0.023 0.000 0.988 4 K CA 0.000 56.303 56.287 0.027 0.000 0.838 4 K CB 0.000 32.515 32.500 0.025 0.000 1.064 5 P HA 0.310 nan 4.420 nan 0.000 0.282 5 P C -1.473 175.813 177.300 -0.023 0.000 1.259 5 P CA -0.575 62.506 63.100 -0.032 0.000 0.826 5 P CB 1.479 33.101 31.700 -0.131 0.000 1.064 6 K N 1.300 121.687 120.400 -0.022 0.000 2.637 6 K HA 0.318 4.638 4.320 0.000 0.000 0.248 6 K C -1.101 175.503 176.600 0.007 0.000 0.971 6 K CA -0.717 55.570 56.287 0.001 0.000 0.858 6 K CB 1.475 33.977 32.500 0.005 0.000 1.170 6 K HN 0.158 nan 8.250 nan 0.000 0.443 7 V N 3.752 123.692 119.914 0.043 0.000 2.485 7 V HA 0.067 4.187 4.120 0.000 0.000 0.287 7 V C 0.371 176.474 176.094 0.016 0.000 1.022 7 V CA -0.154 62.188 62.300 0.071 0.000 1.067 7 V CB 0.447 32.352 31.823 0.136 0.000 0.967 7 V HN 0.847 nan 8.190 nan 0.000 0.479 8 S N 6.141 121.834 115.700 -0.011 0.000 2.681 8 S HA 0.872 5.342 4.470 0.000 0.000 0.299 8 S C -0.710 173.833 174.600 -0.096 0.000 1.113 8 S CA -0.941 57.226 58.200 -0.055 0.000 1.013 8 S CB 1.876 65.037 63.200 -0.065 0.000 1.076 8 S HN 0.466 nan 8.310 nan 0.000 0.534 9 L N 0.896 122.042 121.223 -0.128 0.000 2.333 9 L HA 0.670 5.010 4.340 0.000 0.000 0.263 9 L C -0.926 175.820 176.870 -0.206 0.000 1.014 9 L CA -0.857 53.880 54.840 -0.171 0.000 0.820 9 L CB 2.109 44.070 42.059 -0.162 0.000 1.352 9 L HN 0.828 nan 8.230 nan 0.000 0.421 10 N N 0.877 119.444 118.700 -0.222 0.000 2.616 10 N HA 0.383 5.123 4.740 0.000 0.000 0.281 10 N C -2.808 172.562 175.510 -0.233 0.000 1.145 10 N CA -0.824 52.076 53.050 -0.249 0.000 0.919 10 N CB 2.238 40.598 38.487 -0.212 0.000 1.509 10 N HN 0.147 nan 8.380 nan 0.000 0.537 11 P HA 0.102 nan 4.420 nan 0.000 0.271 11 P C -1.991 175.013 177.300 -0.494 0.000 1.233 11 P CA -0.740 62.091 63.100 -0.449 0.000 0.795 11 P CB 0.453 31.880 31.700 -0.456 0.000 0.936 12 P HA -0.060 nan 4.420 nan 0.000 0.222 12 P C -0.403 176.730 177.300 -0.278 0.000 1.153 12 P CA 0.602 63.360 63.100 -0.571 0.000 0.798 12 P CB -0.111 31.116 31.700 -0.788 0.000 0.796 13 W N 2.758 123.977 121.300 -0.135 0.000 2.520 13 W HA -0.019 4.641 4.660 0.000 0.000 0.337 13 W C 1.165 177.627 176.519 -0.096 0.000 1.406 13 W CA -0.842 56.427 57.345 -0.126 0.000 1.318 13 W CB -0.401 28.947 29.460 -0.187 0.000 1.338 13 W HN 0.113 nan 8.180 nan 0.000 0.570 14 N N 3.252 122.078 118.700 0.210 0.000 2.279 14 N HA 0.072 4.812 4.740 0.000 0.000 0.226 14 N C -0.350 175.255 175.510 0.158 0.000 1.126 14 N CA -0.208 52.917 53.050 0.125 0.000 0.846 14 N CB 0.269 38.823 38.487 0.112 0.000 1.050 14 N HN 0.502 nan 8.380 nan 0.000 0.502 15 R N 1.196 121.792 120.500 0.162 0.000 2.521 15 R HA 0.462 4.802 4.340 0.000 0.000 0.295 15 R C -0.579 175.795 176.300 0.124 0.000 1.183 15 R CA -0.528 55.708 56.100 0.227 0.000 0.957 15 R CB 1.339 31.713 30.300 0.123 0.000 1.171 15 R HN 0.223 nan 8.270 nan 0.000 0.494 16 I N -1.759 118.928 120.570 0.194 0.000 2.846 16 I HA 0.575 4.745 4.170 0.000 0.000 0.307 16 I C -0.196 176.054 176.117 0.222 0.000 1.053 16 I CA -1.196 60.160 61.300 0.093 0.000 1.050 16 I CB 1.519 39.555 38.000 0.060 0.000 1.239 16 I HN 0.213 nan 8.210 nan 0.000 0.439 17 F N 1.188 121.219 119.950 0.136 0.000 2.408 17 F HA 0.262 4.789 4.527 0.000 0.000 0.303 17 F C 0.985 176.793 175.800 0.014 0.000 1.268 17 F CA -0.520 57.531 58.000 0.084 0.000 1.218 17 F CB 0.599 39.475 39.000 -0.207 0.000 1.283 17 F HN 0.488 nan 8.300 nan 0.000 0.545 18 K N 0.295 120.830 120.400 0.226 0.000 2.297 18 K HA 0.349 4.669 4.320 0.000 0.000 0.286 18 K C 0.488 177.006 176.600 -0.137 0.000 1.053 18 K CA 0.720 57.037 56.287 0.051 0.000 0.940 18 K CB 0.570 33.127 32.500 0.094 0.000 1.019 18 K HN 0.793 nan 8.250 nan 0.000 0.475 19 G N 2.800 111.528 108.800 -0.120 0.000 2.194 19 G HA2 -0.236 3.724 3.960 0.000 0.000 0.236 19 G HA3 -0.236 3.724 3.960 0.000 0.000 0.236 19 G C -0.284 174.538 174.900 -0.130 0.000 0.987 19 G CA 0.028 45.041 45.100 -0.145 0.000 0.635 19 G HN 0.659 nan 8.290 nan 0.000 0.520 20 E N 0.912 121.053 120.200 -0.099 0.000 2.349 20 E HA 0.446 4.797 4.350 0.000 0.000 0.262 20 E C -0.260 176.292 176.600 -0.079 0.000 1.088 20 E CA -0.546 55.806 56.400 -0.080 0.000 0.899 20 E CB 0.483 30.165 29.700 -0.031 0.000 1.044 20 E HN 0.358 nan 8.360 nan 0.000 0.420 21 N N 0.710 119.358 118.700 -0.086 0.000 2.405 21 N HA 0.426 5.166 4.740 0.000 0.000 0.299 21 N C -1.232 174.209 175.510 -0.116 0.000 1.075 21 N CA -0.525 52.463 53.050 -0.103 0.000 0.884 21 N CB 2.270 40.694 38.487 -0.104 0.000 1.194 21 N HN 0.168 nan 8.380 nan 0.000 0.491 22 V N 0.527 120.352 119.914 -0.148 0.000 2.925 22 V HA 0.560 4.680 4.120 0.000 0.000 0.311 22 V C -1.014 174.947 176.094 -0.222 0.000 1.104 22 V CA -0.367 61.827 62.300 -0.177 0.000 0.954 22 V CB 2.329 34.042 31.823 -0.182 0.000 1.022 22 V HN 0.752 nan 8.190 nan 0.000 0.427 23 T N 7.255 121.675 114.554 -0.223 0.000 2.786 23 T HA 0.565 4.915 4.350 0.000 0.000 0.283 23 T C -0.585 173.955 174.700 -0.267 0.000 0.992 23 T CA -0.286 61.672 62.100 -0.237 0.000 0.954 23 T CB 0.881 69.641 68.868 -0.180 0.000 0.934 23 T HN 0.537 nan 8.240 nan 0.000 0.440 24 L N 3.607 124.616 121.223 -0.357 0.000 2.264 24 L HA 0.436 4.776 4.340 0.000 0.000 0.287 24 L C 0.235 177.002 176.870 -0.171 0.000 1.039 24 L CA -0.758 53.861 54.840 -0.369 0.000 0.829 24 L CB 0.451 42.096 42.059 -0.690 0.000 1.211 24 L HN 0.547 nan 8.230 nan 0.000 0.427 25 T N 1.500 116.033 114.554 -0.034 0.000 2.799 25 T HA 0.182 4.532 4.350 0.000 0.000 0.286 25 T C -0.092 174.695 174.700 0.144 0.000 0.973 25 T CA -0.302 61.841 62.100 0.071 0.000 1.035 25 T CB 1.641 70.490 68.868 -0.031 0.000 0.932 25 T HN 0.622 nan 8.240 nan 0.000 0.469 26 c N 4.312 123.002 118.600 0.149 0.000 2.536 26 c HA 0.316 4.886 4.570 0.000 0.000 0.396 26 c C 1.207 175.183 174.090 -0.190 0.000 1.279 26 c CA -0.595 55.701 56.329 -0.055 0.000 2.148 26 c CB -0.790 41.503 42.510 -0.361 0.000 2.584 26 c HN 1.003 nan 8.230 nan 0.000 0.579 27 N N 2.439 121.051 118.700 -0.147 0.000 1.830 27 N HA 0.114 4.854 4.740 0.000 0.000 0.306 27 N C -0.192 175.213 175.510 -0.175 0.000 1.266 27 N CA 1.653 54.633 53.050 -0.117 0.000 0.920 27 N CB -0.419 38.029 38.487 -0.065 0.000 1.234 27 N HN 1.109 nan 8.380 nan 0.000 0.498 28 G N 2.369 111.102 108.800 -0.112 0.000 2.030 28 G HA2 0.036 3.996 3.960 0.000 0.000 0.309 28 G HA3 0.036 3.996 3.960 0.000 0.000 0.309 28 G C 0.283 175.160 174.900 -0.037 0.000 1.668 28 G CA -0.569 44.495 45.100 -0.061 0.000 0.926 28 G HN 0.420 nan 8.290 nan 0.000 0.652 29 N N 1.823 120.523 118.700 -0.000 0.000 2.109 29 N HA -0.040 4.700 4.740 0.000 0.000 0.188 29 N C 1.544 177.017 175.510 -0.061 0.000 1.034 29 N CA 2.125 55.161 53.050 -0.023 0.000 0.846 29 N CB 0.163 38.653 38.487 0.004 0.000 1.010 29 N HN 0.681 nan 8.380 nan 0.000 0.425 30 N N -2.568 116.108 118.700 -0.040 0.000 3.170 30 N HA 0.208 4.948 4.740 0.000 0.000 0.235 30 N C -0.834 174.437 175.510 -0.400 0.000 1.037 30 N CA -0.211 52.702 53.050 -0.229 0.000 1.160 30 N CB 0.536 38.972 38.487 -0.085 0.000 1.606 30 N HN -0.069 nan 8.380 nan 0.000 0.580 31 F N 0.852 120.847 119.950 0.074 0.000 2.426 31 F HA 0.484 5.011 4.527 0.000 0.000 0.348 31 F C -0.621 175.283 175.800 0.173 0.000 1.124 31 F CA -0.836 57.221 58.000 0.095 0.000 1.008 31 F CB 1.038 40.066 39.000 0.047 0.000 1.139 31 F HN -0.024 nan 8.300 nan 0.000 0.452 32 F N 1.764 121.786 119.950 0.120 0.000 2.613 32 F HA 0.531 5.058 4.527 0.000 0.000 0.342 32 F C 0.741 176.573 175.800 0.054 0.000 1.066 32 F CA -0.597 57.442 58.000 0.066 0.000 1.002 32 F CB 1.966 40.988 39.000 0.037 0.000 1.319 32 F HN 0.436 nan 8.300 nan 0.000 0.495 33 E N 0.360 120.093 120.200 -0.778 0.000 2.378 33 E HA 0.244 4.594 4.350 0.000 0.000 0.200 33 E C -0.395 175.977 176.600 -0.379 0.000 0.882 33 E CA 0.556 56.671 56.400 -0.475 0.000 1.061 33 E CB -0.112 29.320 29.700 -0.447 0.000 1.049 33 E HN 0.261 nan 8.360 nan 0.000 0.494 34 V N 2.452 121.996 119.914 -0.618 0.000 2.928 34 V HA -0.043 4.077 4.120 0.000 0.000 0.307 34 V C 1.285 177.421 176.094 0.071 0.000 1.105 34 V CA 1.226 63.415 62.300 -0.185 0.000 1.223 34 V CB 1.211 32.962 31.823 -0.121 0.000 0.930 34 V HN 0.486 nan 8.190 nan 0.000 0.499 35 S N 0.168 115.898 115.700 0.050 0.000 2.559 35 S HA 0.078 4.548 4.470 0.000 0.000 0.226 35 S C 0.716 175.355 174.600 0.066 0.000 1.000 35 S CA 0.215 58.456 58.200 0.069 0.000 0.948 35 S CB 0.208 63.428 63.200 0.034 0.000 0.870 35 S HN 0.935 nan 8.310 nan 0.000 0.497 36 S N 1.646 117.393 115.700 0.078 0.000 2.695 36 S HA 0.587 5.057 4.470 0.000 0.000 0.275 36 S C -0.466 174.193 174.600 0.099 0.000 1.203 36 S CA -0.473 57.764 58.200 0.062 0.000 1.061 36 S CB 0.373 63.605 63.200 0.053 0.000 1.152 36 S HN 0.199 nan 8.310 nan 0.000 0.495 37 T N 3.551 118.088 114.554 -0.030 0.000 2.841 37 T HA 0.471 4.821 4.350 0.000 0.000 0.283 37 T C -0.541 173.897 174.700 -0.438 0.000 1.000 37 T CA -0.880 61.078 62.100 -0.236 0.000 0.977 37 T CB 1.443 70.100 68.868 -0.352 0.000 0.979 37 T HN 0.539 nan 8.240 nan 0.000 0.446 38 K N 1.696 121.793 120.400 -0.505 0.000 2.164 38 K HA 0.536 4.856 4.320 0.000 0.000 0.258 38 K C -1.232 175.037 176.600 -0.552 0.000 0.951 38 K CA -0.682 55.334 56.287 -0.453 0.000 0.844 38 K CB 1.929 34.334 32.500 -0.158 0.000 1.099 38 K HN 0.555 nan 8.250 nan 0.000 0.435 39 W N 2.211 123.320 121.300 -0.318 0.000 2.739 39 W HA 0.376 5.036 4.660 0.000 0.000 0.331 39 W C -0.907 175.405 176.519 -0.345 0.000 1.049 39 W CA -0.767 56.498 57.345 -0.133 0.000 1.234 39 W CB 1.168 30.606 29.460 -0.036 0.000 1.404 39 W HN 0.426 nan 8.180 nan 0.000 0.477 40 F N 2.346 122.497 119.950 0.336 0.000 2.550 40 F HA 0.134 4.661 4.527 0.000 0.000 0.348 40 F C 0.284 176.121 175.800 0.060 0.000 1.219 40 F CA -0.987 57.109 58.000 0.160 0.000 1.203 40 F CB -0.057 39.000 39.000 0.095 0.000 1.436 40 F HN 0.300 nan 8.300 nan 0.000 0.541 41 H N 2.742 121.777 119.070 -0.058 0.000 3.215 41 H HA 0.137 4.693 4.556 0.000 0.000 0.253 41 H C 0.491 175.663 175.328 -0.260 0.000 1.102 41 H CA 0.215 55.979 56.048 -0.472 0.000 1.482 41 H CB -0.102 29.370 29.762 -0.484 0.000 1.542 41 H HN 0.566 nan 8.280 nan 0.000 0.498 42 N N 3.279 121.756 118.700 -0.372 0.000 2.829 42 N HA -0.188 4.553 4.740 0.000 0.000 0.250 42 N C 1.119 176.573 175.510 -0.093 0.000 1.090 42 N CA 1.610 54.494 53.050 -0.277 0.000 0.781 42 N CB -1.264 36.956 38.487 -0.444 0.000 1.124 42 N HN 0.964 nan 8.380 nan 0.000 0.559 43 G N -2.302 106.510 108.800 0.020 0.000 2.420 43 G HA2 -0.318 3.642 3.960 0.000 0.000 0.221 43 G HA3 -0.318 3.642 3.960 0.000 0.000 0.221 43 G C 0.142 175.177 174.900 0.224 0.000 1.117 43 G CA 0.178 45.341 45.100 0.105 0.000 0.657 43 G HN 0.653 nan 8.290 nan 0.000 0.512 44 S N 2.191 117.952 115.700 0.101 0.000 2.546 44 S HA 0.409 4.880 4.470 0.000 0.000 0.290 44 S C 0.528 175.187 174.600 0.099 0.000 1.262 44 S CA -0.004 58.251 58.200 0.092 0.000 1.083 44 S CB 1.274 64.482 63.200 0.014 0.000 0.859 44 S HN 1.021 nan 8.310 nan 0.000 0.495 45 L N 3.782 125.039 121.223 0.057 0.000 2.516 45 L HA 0.144 4.484 4.340 0.000 0.000 0.288 45 L C 0.602 177.412 176.870 -0.099 0.000 1.246 45 L CA 0.877 55.602 54.840 -0.192 0.000 0.844 45 L CB 0.567 42.515 42.059 -0.185 0.000 1.106 45 L HN 0.632 nan 8.230 nan 0.000 0.509 46 S N 1.620 117.249 115.700 -0.119 0.000 2.718 46 S HA 0.402 4.872 4.470 0.000 0.000 0.300 46 S C 0.662 175.269 174.600 0.011 0.000 1.117 46 S CA -0.400 57.806 58.200 0.010 0.000 1.002 46 S CB 1.019 64.290 63.200 0.118 0.000 1.092 46 S HN 0.778 nan 8.310 nan 0.000 0.542 47 E N 0.087 120.309 120.200 0.037 0.000 2.442 47 E HA 0.069 4.419 4.350 0.000 0.000 0.195 47 E C -0.102 176.535 176.600 0.061 0.000 1.030 47 E CA 0.071 56.490 56.400 0.032 0.000 0.869 47 E CB 0.255 29.967 29.700 0.019 0.000 0.857 47 E HN 0.525 nan 8.360 nan 0.000 0.505 48 E N 0.590 120.867 120.200 0.128 0.000 2.349 48 E HA 0.043 4.393 4.350 0.000 0.000 0.262 48 E C 0.667 177.379 176.600 0.187 0.000 1.088 48 E CA 0.306 56.814 56.400 0.180 0.000 0.899 48 E CB 1.006 30.852 29.700 0.244 0.000 1.044 48 E HN 0.018 nan 8.360 nan 0.000 0.420 49 T N 0.036 114.667 114.554 0.129 0.000 2.980 49 T HA 0.184 4.534 4.350 0.000 0.000 0.252 49 T C 0.687 175.422 174.700 0.059 0.000 0.962 49 T CA -0.355 61.771 62.100 0.043 0.000 0.932 49 T CB -0.291 68.593 68.868 0.026 0.000 1.188 49 T HN 0.353 nan 8.240 nan 0.000 0.500 50 N N 2.749 121.526 118.700 0.128 0.000 2.374 50 N HA 0.018 4.758 4.740 0.000 0.000 0.241 50 N C 1.541 177.165 175.510 0.191 0.000 1.262 50 N CA 0.905 54.041 53.050 0.143 0.000 0.880 50 N CB 1.476 40.043 38.487 0.133 0.000 1.105 50 N HN 0.416 nan 8.380 nan 0.000 0.438 51 S N 0.223 116.017 115.700 0.158 0.000 2.474 51 S HA -0.007 4.463 4.470 0.000 0.000 0.235 51 S C 0.376 175.169 174.600 0.322 0.000 0.997 51 S CA 0.215 58.483 58.200 0.114 0.000 0.949 51 S CB -0.001 63.213 63.200 0.023 0.000 0.766 51 S HN 0.378 nan 8.310 nan 0.000 0.517 52 S N 2.504 118.362 115.700 0.263 0.000 2.474 52 S HA 0.528 4.998 4.470 0.000 0.000 0.320 52 S C -0.839 173.827 174.600 0.109 0.000 1.067 52 S CA -0.721 57.581 58.200 0.171 0.000 1.127 52 S CB 1.087 64.313 63.200 0.043 0.000 0.971 52 S HN 0.463 nan 8.310 nan 0.000 0.472 53 L N 5.254 126.432 121.223 -0.076 0.000 2.268 53 L HA 0.470 4.810 4.340 0.000 0.000 0.289 53 L C -0.320 176.318 176.870 -0.387 0.000 1.064 53 L CA -0.217 54.386 54.840 -0.395 0.000 0.824 53 L CB -0.196 41.084 42.059 -1.298 0.000 1.202 53 L HN 0.374 nan 8.230 nan 0.000 0.433 54 N N 5.599 124.156 118.700 -0.238 0.000 2.483 54 N HA 0.439 5.179 4.740 0.000 0.000 0.269 54 N C -0.765 174.603 175.510 -0.236 0.000 1.209 54 N CA -0.101 52.819 53.050 -0.217 0.000 0.969 54 N CB 1.738 40.140 38.487 -0.141 0.000 1.173 54 N HN 0.581 nan 8.380 nan 0.000 0.475 55 I N 1.673 122.111 120.570 -0.220 0.000 2.468 55 I HA 0.214 4.384 4.170 0.000 0.000 0.284 55 I C 0.092 176.119 176.117 -0.150 0.000 1.038 55 I CA -0.614 60.565 61.300 -0.201 0.000 1.083 55 I CB 1.592 39.445 38.000 -0.246 0.000 1.223 55 I HN 0.084 nan 8.210 nan 0.000 0.443 56 V N 4.287 124.128 119.914 -0.123 0.000 3.653 56 V HA 0.268 4.388 4.120 0.000 0.000 0.281 56 V C 0.734 176.769 176.094 -0.099 0.000 1.132 56 V CA -1.078 61.160 62.300 -0.103 0.000 0.915 56 V CB 0.526 32.296 31.823 -0.088 0.000 1.241 56 V HN 0.665 nan 8.190 nan 0.000 0.441 57 N N 2.046 120.690 118.700 -0.093 0.000 1.754 57 N HA -0.136 4.604 4.740 0.000 0.000 0.295 57 N C 0.271 175.720 175.510 -0.101 0.000 1.315 57 N CA 0.815 53.805 53.050 -0.099 0.000 0.950 57 N CB -0.406 38.024 38.487 -0.095 0.000 1.311 57 N HN 0.875 nan 8.380 nan 0.000 0.479 58 A N 3.468 126.232 122.820 -0.094 0.000 2.524 58 A HA -0.049 4.271 4.320 0.000 0.000 0.271 58 A C 0.628 178.154 177.584 -0.097 0.000 1.097 58 A CA 0.404 52.397 52.037 -0.072 0.000 0.791 58 A CB -0.022 18.959 19.000 -0.032 0.000 1.028 58 A HN 0.467 nan 8.150 nan 0.000 0.518 59 K N 2.458 122.805 120.400 -0.090 0.000 2.138 59 K HA 0.401 4.722 4.320 0.000 0.000 0.263 59 K C 0.207 176.809 176.600 0.003 0.000 0.965 59 K CA -0.568 55.632 56.287 -0.144 0.000 0.868 59 K CB 1.033 33.471 32.500 -0.103 0.000 1.083 59 K HN 0.626 nan 8.250 nan 0.000 0.443 60 F N 1.440 121.394 119.950 0.006 0.000 2.176 60 F HA -0.309 4.218 4.527 0.000 0.000 0.301 60 F C 1.609 177.413 175.800 0.007 0.000 1.071 60 F CA 0.822 58.821 58.000 -0.001 0.000 1.289 60 F CB -0.036 38.965 39.000 0.001 0.000 1.028 60 F HN 0.633 nan 8.300 nan 0.000 0.494 61 E N 0.191 120.509 120.200 0.197 0.000 2.204 61 E HA -0.165 4.185 4.350 0.000 0.000 0.195 61 E C 1.460 178.177 176.600 0.195 0.000 0.990 61 E CA 1.137 57.629 56.400 0.153 0.000 0.821 61 E CB -0.508 29.259 29.700 0.111 0.000 0.750 61 E HN 0.385 nan 8.360 nan 0.000 0.477 62 D N 0.316 120.795 120.400 0.131 0.000 2.264 62 D HA -0.031 4.609 4.640 0.000 0.000 0.208 62 D C 0.101 176.492 176.300 0.151 0.000 0.966 62 D CA 0.492 54.540 54.000 0.080 0.000 0.864 62 D CB -0.203 40.594 40.800 -0.006 0.000 0.933 62 D HN -0.034 nan 8.370 nan 0.000 0.499 63 S N 0.263 116.026 115.700 0.104 0.000 2.525 63 S HA 0.443 4.913 4.470 0.000 0.000 0.285 63 S C 0.747 175.290 174.600 -0.096 0.000 1.283 63 S CA 0.188 58.378 58.200 -0.016 0.000 1.072 63 S CB 1.124 64.313 63.200 -0.017 0.000 0.867 63 S HN 0.441 nan 8.310 nan 0.000 0.492 64 G N 1.993 110.534 108.800 -0.432 0.000 2.336 64 G HA2 0.312 4.272 3.960 0.000 0.000 0.286 64 G HA3 0.312 4.272 3.960 0.000 0.000 0.286 64 G C -1.850 172.721 174.900 -0.548 0.000 1.269 64 G CA -0.823 43.949 45.100 -0.547 0.000 0.873 64 G HN 0.570 nan 8.290 nan 0.000 0.494 65 E N -0.121 119.994 120.200 -0.142 0.000 2.133 65 E HA 0.621 4.971 4.350 0.000 0.000 0.274 65 E C -1.309 175.321 176.600 0.050 0.000 0.930 65 E CA -0.554 55.911 56.400 0.109 0.000 0.770 65 E CB 0.981 30.800 29.700 0.197 0.000 1.104 65 E HN 0.379 nan 8.360 nan 0.000 0.403 66 Y N 2.512 122.885 120.300 0.120 0.000 2.621 66 Y HA 0.500 5.050 4.550 0.000 0.000 0.334 66 Y C -0.174 175.854 175.900 0.214 0.000 1.074 66 Y CA -0.701 57.500 58.100 0.169 0.000 1.149 66 Y CB 1.878 40.374 38.460 0.060 0.000 1.302 66 Y HN 0.461 nan 8.280 nan 0.000 0.501 67 K N -0.449 120.274 120.400 0.538 0.000 2.639 67 K HA 0.701 5.021 4.320 0.000 0.000 0.279 67 K C -1.875 175.054 176.600 0.548 0.000 0.976 67 K CA -0.890 55.663 56.287 0.442 0.000 0.861 67 K CB 1.040 33.690 32.500 0.250 0.000 1.436 67 K HN 0.787 nan 8.250 nan 0.000 0.400 68 c N -0.461 118.282 118.600 0.239 0.000 2.712 68 c HA 0.820 5.390 4.570 0.000 0.000 0.308 68 c C -0.913 173.077 174.090 -0.167 0.000 1.201 68 c CA -0.419 55.831 56.329 -0.133 0.000 1.554 68 c CB 1.395 43.485 42.510 -0.699 0.000 2.117 68 c HN 1.015 nan 8.230 nan 0.000 0.480 69 Q N 1.412 121.080 119.800 -0.221 0.000 2.377 69 Q HA 0.490 4.830 4.340 0.000 0.000 0.279 69 Q C -1.255 174.591 176.000 -0.256 0.000 1.049 69 Q CA -0.404 55.286 55.803 -0.189 0.000 0.825 69 Q CB 1.793 30.542 28.738 0.018 0.000 1.401 69 Q HN 0.963 nan 8.270 nan 0.000 0.404 70 H N 1.203 120.264 119.070 -0.015 0.000 2.748 70 H HA 0.114 4.670 4.556 0.000 0.000 0.288 70 H C 0.377 175.716 175.328 0.018 0.000 1.539 70 H CA -0.331 55.719 56.048 0.003 0.000 1.577 70 H CB 0.928 30.716 29.762 0.043 0.000 1.721 70 H HN 0.712 nan 8.280 nan 0.000 0.869 71 Q N 0.362 120.275 119.800 0.189 0.000 2.061 71 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 71 Q C 0.732 176.779 176.000 0.079 0.000 0.984 71 Q CA 1.770 57.630 55.803 0.096 0.000 0.846 71 Q CB 0.204 28.977 28.738 0.060 0.000 0.902 71 Q HN 0.587 nan 8.270 nan 0.000 0.421 72 Q N -0.122 119.729 119.800 0.085 0.000 2.719 72 Q HA 0.415 4.755 4.340 0.000 0.000 0.376 72 Q C -1.745 174.297 176.000 0.071 0.000 0.856 72 Q CA -0.381 55.458 55.803 0.061 0.000 1.038 72 Q CB 0.781 29.543 28.738 0.040 0.000 1.418 72 Q HN 0.078 nan 8.270 nan 0.000 0.395 73 V N 1.048 121.011 119.914 0.082 0.000 2.841 73 V HA 0.414 4.534 4.120 0.000 0.000 0.310 73 V C -0.441 175.670 176.094 0.029 0.000 1.090 73 V CA -1.216 61.126 62.300 0.071 0.000 0.930 73 V CB 2.172 34.071 31.823 0.126 0.000 1.014 73 V HN 0.432 nan 8.190 nan 0.000 0.425 74 N N 2.975 121.681 118.700 0.011 0.000 2.470 74 N HA 0.158 4.898 4.740 0.000 0.000 0.268 74 N C 0.130 175.620 175.510 -0.034 0.000 1.136 74 N CA -0.262 52.780 53.050 -0.014 0.000 0.961 74 N CB 0.785 39.265 38.487 -0.012 0.000 1.067 74 N HN 0.903 nan 8.380 nan 0.000 0.468 75 E N 0.163 120.326 120.200 -0.062 0.000 2.653 75 E HA -0.055 4.295 4.350 0.000 0.000 0.264 75 E C 0.055 176.626 176.600 -0.049 0.000 0.949 75 E CA -0.022 56.331 56.400 -0.078 0.000 0.953 75 E CB 0.104 29.701 29.700 -0.170 0.000 0.925 75 E HN 0.556 nan 8.360 nan 0.000 0.475 76 S N 2.705 118.388 115.700 -0.029 0.000 2.589 76 S HA -0.012 4.458 4.470 0.000 0.000 0.265 76 S C 0.241 174.855 174.600 0.023 0.000 1.342 76 S CA -0.823 57.377 58.200 -0.000 0.000 1.005 76 S CB 0.798 64.007 63.200 0.015 0.000 0.909 76 S HN 0.526 nan 8.310 nan 0.000 0.555 77 E N 2.600 122.818 120.200 0.030 0.000 2.292 77 E HA 0.211 4.562 4.350 0.000 0.000 0.265 77 E C -2.021 174.623 176.600 0.073 0.000 1.093 77 E CA -1.576 54.848 56.400 0.040 0.000 0.922 77 E CB -0.409 29.314 29.700 0.037 0.000 1.001 77 E HN 0.488 nan 8.360 nan 0.000 0.444 78 P HA -0.106 nan 4.420 nan 0.000 0.269 78 P C -0.531 176.860 177.300 0.151 0.000 1.200 78 P CA 0.214 63.394 63.100 0.134 0.000 0.779 78 P CB 0.528 32.300 31.700 0.120 0.000 0.841 79 V N 1.792 121.824 119.914 0.196 0.000 2.789 79 V HA 0.319 4.439 4.120 0.000 0.000 0.311 79 V C -1.004 175.242 176.094 0.253 0.000 1.073 79 V CA -0.591 61.820 62.300 0.184 0.000 0.921 79 V CB 1.933 33.827 31.823 0.119 0.000 1.009 79 V HN 0.390 nan 8.190 nan 0.000 0.426 80 Y N 4.185 124.561 120.300 0.128 0.000 2.360 80 Y HA 0.744 5.294 4.550 0.000 0.000 0.337 80 Y C -0.625 175.357 175.900 0.137 0.000 1.039 80 Y CA -0.644 57.542 58.100 0.144 0.000 1.109 80 Y CB 1.749 40.270 38.460 0.101 0.000 1.201 80 Y HN 0.589 nan 8.280 nan 0.000 0.458 81 L N 5.771 126.814 121.223 -0.299 0.000 2.341 81 L HA 0.520 4.860 4.340 0.000 0.000 0.278 81 L C -1.130 175.636 176.870 -0.174 0.000 1.005 81 L CA -0.412 54.356 54.840 -0.119 0.000 0.818 81 L CB 1.657 43.660 42.059 -0.094 0.000 1.259 81 L HN 0.735 nan 8.230 nan 0.000 0.418 82 E N 3.323 123.566 120.200 0.072 0.000 2.199 82 E HA 0.629 4.979 4.350 0.000 0.000 0.269 82 E C -1.678 174.903 176.600 -0.032 0.000 0.899 82 E CA -0.784 55.635 56.400 0.031 0.000 0.772 82 E CB 2.044 31.830 29.700 0.144 0.000 1.155 82 E HN 0.519 nan 8.360 nan 0.000 0.408 83 V N 4.622 124.425 119.914 -0.185 0.000 2.513 83 V HA 0.526 4.646 4.120 0.000 0.000 0.299 83 V C -0.784 175.199 176.094 -0.184 0.000 1.035 83 V CA -0.530 61.776 62.300 0.011 0.000 0.889 83 V CB 0.988 32.928 31.823 0.194 0.000 0.988 83 V HN 0.543 nan 8.190 nan 0.000 0.440 84 F N 1.246 121.386 119.950 0.317 0.000 2.620 84 F HA 0.694 5.222 4.527 0.000 0.000 0.320 84 F C 0.268 176.479 175.800 0.684 0.000 1.069 84 F CA -0.737 57.494 58.000 0.385 0.000 0.953 84 F CB 2.262 41.437 39.000 0.291 0.000 1.322 84 F HN 0.364 nan 8.300 nan 0.000 0.479 85 S N 1.478 117.633 115.700 0.758 0.000 2.756 85 S HA 0.618 5.088 4.470 0.000 0.000 0.303 85 S C -1.667 173.140 174.600 0.345 0.000 1.135 85 S CA -0.233 58.338 58.200 0.619 0.000 1.066 85 S CB 0.469 63.917 63.200 0.413 0.000 1.008 85 S HN 0.728 nan 8.310 nan 0.000 0.482 86 D N 2.400 122.944 120.400 0.239 0.000 2.807 86 D HA 0.110 4.750 4.640 0.000 0.000 0.279 86 D C 0.148 176.455 176.300 0.011 0.000 1.247 86 D CA -0.466 53.603 54.000 0.116 0.000 0.749 86 D CB 0.492 41.525 40.800 0.388 0.000 1.264 86 D HN 0.509 nan 8.370 nan 0.000 0.421 87 W N 0.677 121.962 121.300 -0.024 0.000 2.378 87 W HA 0.105 4.765 4.660 0.000 0.000 0.313 87 W C 0.682 177.299 176.519 0.163 0.000 1.197 87 W CA 0.782 58.055 57.345 -0.119 0.000 1.304 87 W CB 0.185 29.338 29.460 -0.511 0.000 1.148 87 W HN 0.177 nan 8.180 nan 0.000 0.494 88 L N 0.580 122.071 121.223 0.448 0.000 2.381 88 L HA 0.431 4.771 4.340 0.000 0.000 0.268 88 L C -0.935 176.079 176.870 0.241 0.000 0.997 88 L CA -1.014 54.036 54.840 0.350 0.000 0.818 88 L CB 2.076 44.268 42.059 0.221 0.000 1.310 88 L HN -0.319 nan 8.230 nan 0.000 0.416 89 L N 3.663 124.906 121.223 0.033 0.000 2.385 89 L HA 0.538 4.878 4.340 0.000 0.000 0.273 89 L C -1.169 175.561 176.870 -0.232 0.000 0.990 89 L CA -0.514 54.166 54.840 -0.267 0.000 0.821 89 L CB 1.883 43.488 42.059 -0.757 0.000 1.279 89 L HN 0.457 nan 8.230 nan 0.000 0.412 90 L N 4.759 125.856 121.223 -0.210 0.000 2.283 90 L HA 0.464 4.804 4.340 0.000 0.000 0.287 90 L C -0.450 176.269 176.870 -0.252 0.000 1.073 90 L CA 0.441 55.191 54.840 -0.149 0.000 0.822 90 L CB 0.568 42.615 42.059 -0.020 0.000 1.186 90 L HN 0.716 nan 8.230 nan 0.000 0.436 91 Q N 4.176 123.749 119.800 -0.377 0.000 2.256 91 Q HA 0.780 5.120 4.340 0.000 0.000 0.257 91 Q C -0.764 174.947 176.000 -0.483 0.000 0.936 91 Q CA -0.660 54.831 55.803 -0.520 0.000 0.903 91 Q CB 1.854 30.000 28.738 -0.988 0.000 1.263 91 Q HN 0.832 nan 8.270 nan 0.000 0.440 92 A N 1.082 123.782 122.820 -0.200 0.000 2.365 92 A HA 0.459 4.779 4.320 0.000 0.000 0.318 92 A C 0.791 178.559 177.584 0.307 0.000 1.091 92 A CA -0.493 51.537 52.037 -0.012 0.000 0.763 92 A CB 1.258 20.254 19.000 -0.007 0.000 1.248 92 A HN 0.867 nan 8.150 nan 0.000 0.442 93 S N 1.577 117.570 115.700 0.488 0.000 2.365 93 S HA 0.155 4.625 4.470 0.000 0.000 0.221 93 S C 0.968 175.702 174.600 0.222 0.000 1.037 93 S CA 1.352 59.821 58.200 0.449 0.000 1.060 93 S CB -0.420 63.013 63.200 0.388 0.000 0.974 93 S HN 2.124 nan 8.310 nan 0.000 0.427 94 A N 0.054 122.972 122.820 0.165 0.000 2.454 94 A HA 0.700 5.020 4.320 0.000 0.000 0.302 94 A C 0.321 177.960 177.584 0.092 0.000 1.079 94 A CA -0.668 51.435 52.037 0.109 0.000 0.731 94 A CB 1.223 20.274 19.000 0.085 0.000 1.299 94 A HN 0.300 nan 8.150 nan 0.000 0.413 95 E N -0.191 120.059 120.200 0.084 0.000 2.340 95 E HA 0.149 4.499 4.350 0.000 0.000 0.194 95 E C -0.435 176.206 176.600 0.068 0.000 0.996 95 E CA 0.686 57.132 56.400 0.076 0.000 0.869 95 E CB 0.525 30.276 29.700 0.084 0.000 0.835 95 E HN 0.418 nan 8.360 nan 0.000 0.493 96 V N 1.821 121.773 119.914 0.063 0.000 2.531 96 V HA 0.353 4.473 4.120 0.000 0.000 0.301 96 V C -0.276 175.847 176.094 0.048 0.000 1.034 96 V CA -0.857 61.475 62.300 0.054 0.000 0.865 96 V CB 1.866 33.719 31.823 0.050 0.000 0.995 96 V HN -0.172 nan 8.190 nan 0.000 0.424 97 V N 3.917 123.857 119.914 0.043 0.000 2.962 97 V HA 0.546 4.666 4.120 0.000 0.000 0.313 97 V C -0.269 175.843 176.094 0.030 0.000 1.099 97 V CA -0.862 61.460 62.300 0.036 0.000 0.971 97 V CB 2.448 34.290 31.823 0.032 0.000 1.028 97 V HN 0.739 nan 8.190 nan 0.000 0.430 98 M N 2.035 121.651 119.600 0.026 0.000 2.146 98 M HA 0.311 4.791 4.480 0.000 0.000 0.357 98 M C 0.352 176.663 176.300 0.018 0.000 1.261 98 M CA 0.057 55.370 55.300 0.022 0.000 1.106 98 M CB 0.400 33.013 32.600 0.021 0.000 1.612 98 M HN 0.851 nan 8.290 nan 0.000 0.470 99 E N 1.264 121.474 120.200 0.017 0.000 2.765 99 E HA 0.033 4.383 4.350 0.000 0.000 0.256 99 E C 1.020 177.626 176.600 0.010 0.000 0.935 99 E CA 1.314 57.722 56.400 0.013 0.000 0.954 99 E CB 0.285 29.992 29.700 0.013 0.000 0.908 99 E HN 0.943 nan 8.360 nan 0.000 0.500 100 G N 3.385 112.188 108.800 0.005 0.000 2.259 100 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 100 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 100 G C 0.275 175.176 174.900 0.001 0.000 1.001 100 G CA -0.059 45.042 45.100 0.003 0.000 0.627 100 G HN 0.512 nan 8.290 nan 0.000 0.501 101 Q N 1.427 121.230 119.800 0.005 0.000 2.526 101 Q HA 0.450 4.790 4.340 0.000 0.000 0.207 101 Q C -2.123 173.872 176.000 -0.008 0.000 1.078 101 Q CA -1.154 54.656 55.803 0.011 0.000 1.041 101 Q CB 0.445 29.197 28.738 0.023 0.000 1.228 101 Q HN 0.420 nan 8.270 nan 0.000 0.603 102 P HA 0.336 nan 4.420 nan 0.000 0.284 102 P C -1.135 176.118 177.300 -0.077 0.000 1.258 102 P CA -0.534 62.535 63.100 -0.052 0.000 0.824 102 P CB 1.115 32.875 31.700 0.100 0.000 1.038 103 L N 3.338 124.366 121.223 -0.325 0.000 2.439 103 L HA 0.563 4.903 4.340 0.000 0.000 0.270 103 L C -1.689 174.905 176.870 -0.460 0.000 0.972 103 L CA -0.447 54.257 54.840 -0.227 0.000 0.836 103 L CB 1.028 42.988 42.059 -0.165 0.000 1.255 103 L HN 0.131 nan 8.230 nan 0.000 0.404 104 F N 5.577 125.530 119.950 0.005 0.000 2.507 104 F HA 0.619 5.146 4.527 0.000 0.000 0.328 104 F C -0.474 175.299 175.800 -0.045 0.000 1.136 104 F CA -0.629 57.379 58.000 0.014 0.000 0.930 104 F CB 1.526 40.616 39.000 0.150 0.000 1.166 104 F HN 0.172 nan 8.300 nan 0.000 0.436 105 L N 3.564 124.747 121.223 -0.067 0.000 2.334 105 L HA 0.713 5.053 4.340 0.000 0.000 0.273 105 L C -0.325 176.415 176.870 -0.217 0.000 1.013 105 L CA -0.966 53.746 54.840 -0.214 0.000 0.816 105 L CB 2.417 44.271 42.059 -0.340 0.000 1.278 105 L HN 0.613 nan 8.230 nan 0.000 0.431 106 R N 1.244 121.582 120.500 -0.269 0.000 2.564 106 R HA 0.344 4.684 4.340 0.000 0.000 0.284 106 R C -1.594 174.665 176.300 -0.068 0.000 1.031 106 R CA -0.516 55.461 56.100 -0.205 0.000 0.904 106 R CB 1.965 31.933 30.300 -0.552 0.000 1.199 106 R HN 0.736 nan 8.270 nan 0.000 0.443 107 c N 4.819 123.480 118.600 0.101 0.000 2.289 107 c HA 0.341 4.911 4.570 0.000 0.000 0.340 107 c C -0.306 173.788 174.090 0.007 0.000 1.152 107 c CA -0.251 56.081 56.329 0.005 0.000 1.650 107 c CB -1.141 41.269 42.510 -0.166 0.000 2.203 107 c HN 0.764 nan 8.230 nan 0.000 0.511 108 H N 3.181 122.162 119.070 -0.149 0.000 2.552 108 H HA 0.538 5.094 4.556 0.000 0.000 0.311 108 H C 0.582 175.943 175.328 0.055 0.000 1.071 108 H CA 0.873 56.844 56.048 -0.127 0.000 1.307 108 H CB 1.108 30.693 29.762 -0.295 0.000 1.416 108 H HN 0.823 nan 8.280 nan 0.000 0.464 109 G N 3.687 112.350 108.800 -0.229 0.000 2.528 109 G HA2 0.077 4.037 3.960 0.000 0.000 0.289 109 G HA3 0.077 4.037 3.960 0.000 0.000 0.289 109 G C -0.795 174.072 174.900 -0.055 0.000 1.192 109 G CA -0.829 44.246 45.100 -0.041 0.000 0.921 109 G HN 0.641 nan 8.290 nan 0.000 0.512 110 W N 0.669 121.889 121.300 -0.134 0.000 2.237 110 W HA 0.358 5.018 4.660 0.000 0.000 0.335 110 W C 0.684 176.767 176.519 -0.728 0.000 1.230 110 W CA -0.687 56.325 57.345 -0.556 0.000 1.253 110 W CB 0.305 29.308 29.460 -0.762 0.000 1.129 110 W HN 0.733 nan 8.180 nan 0.000 0.590 111 R N 3.649 123.290 120.500 -1.432 0.000 3.627 111 R HA -0.338 4.002 4.340 0.000 0.000 0.281 111 R C 0.729 176.597 176.300 -0.720 0.000 1.140 111 R CA 1.090 56.504 56.100 -1.144 0.000 0.761 111 R CB -1.726 27.749 30.300 -1.374 0.000 1.181 111 R HN 0.676 nan 8.270 nan 0.000 0.472 112 N N -0.870 117.544 118.700 -0.476 0.000 2.708 112 N HA -0.218 4.523 4.740 0.000 0.000 0.249 112 N C 0.026 175.462 175.510 -0.123 0.000 1.097 112 N CA 1.478 54.389 53.050 -0.230 0.000 0.710 112 N CB -0.477 37.945 38.487 -0.109 0.000 1.032 112 N HN 0.384 nan 8.380 nan 0.000 0.551 113 W N 0.483 121.676 121.300 -0.180 0.000 1.624 113 W HA 0.247 4.907 4.660 0.000 0.000 0.380 113 W C 0.931 177.308 176.519 -0.236 0.000 1.766 113 W CA 0.220 57.433 57.345 -0.220 0.000 1.952 113 W CB -0.202 29.077 29.460 -0.302 0.000 1.468 113 W HN 0.047 nan 8.180 nan 0.000 0.784 114 D N 0.097 120.480 120.400 -0.028 0.000 2.278 114 D HA 0.347 4.987 4.640 0.000 0.000 0.245 114 D C -0.847 175.238 176.300 -0.359 0.000 1.052 114 D CA -0.293 53.565 54.000 -0.237 0.000 0.834 114 D CB 2.234 42.861 40.800 -0.288 0.000 1.194 114 D HN -0.204 nan 8.370 nan 0.000 0.481 115 V N 2.846 122.512 119.914 -0.413 0.000 2.581 115 V HA 0.450 4.570 4.120 0.000 0.000 0.303 115 V C -0.659 175.102 176.094 -0.555 0.000 1.041 115 V CA -0.689 61.419 62.300 -0.321 0.000 0.907 115 V CB 1.107 32.856 31.823 -0.124 0.000 0.994 115 V HN 0.438 nan 8.190 nan 0.000 0.442 116 Y N 0.671 120.894 120.300 -0.127 0.000 2.659 116 Y HA 0.496 5.046 4.550 0.000 0.000 0.333 116 Y C 0.727 176.535 175.900 -0.153 0.000 1.064 116 Y CA -1.386 56.556 58.100 -0.263 0.000 1.141 116 Y CB 1.240 39.428 38.460 -0.454 0.000 1.316 116 Y HN 0.526 nan 8.280 nan 0.000 0.509 117 K N 0.338 120.742 120.400 0.007 0.000 3.278 117 K HA -0.154 4.166 4.320 0.000 0.000 0.270 117 K C -1.161 175.547 176.600 0.179 0.000 0.955 117 K CA 0.054 56.446 56.287 0.174 0.000 0.723 117 K CB -1.271 31.378 32.500 0.248 0.000 1.382 117 K HN 0.293 nan 8.250 nan 0.000 0.461 118 V N 1.585 121.529 119.914 0.050 0.000 2.649 118 V HA 0.376 4.496 4.120 0.000 0.000 0.292 118 V C 0.550 176.746 176.094 0.170 0.000 1.055 118 V CA -0.003 62.334 62.300 0.061 0.000 1.023 118 V CB 1.120 32.929 31.823 -0.023 0.000 0.992 118 V HN 0.209 nan 8.190 nan 0.000 0.480 119 I N 4.631 125.298 120.570 0.161 0.000 2.607 119 I HA 0.411 4.581 4.170 0.000 0.000 0.290 119 I C -1.290 174.938 176.117 0.186 0.000 1.129 119 I CA -0.535 60.928 61.300 0.271 0.000 1.042 119 I CB 1.980 40.218 38.000 0.398 0.000 1.242 119 I HN 0.418 nan 8.210 nan 0.000 0.421 120 Y N 4.494 124.946 120.300 0.253 0.000 2.419 120 Y HA 0.581 5.131 4.550 0.000 0.000 0.328 120 Y C -0.804 175.192 175.900 0.160 0.000 1.162 120 Y CA -0.294 57.951 58.100 0.242 0.000 1.174 120 Y CB 1.316 39.898 38.460 0.203 0.000 1.228 120 Y HN 0.299 nan 8.280 nan 0.000 0.473 121 Y N 1.208 121.436 120.300 -0.120 0.000 2.406 121 Y HA 0.396 4.946 4.550 0.000 0.000 0.340 121 Y C -0.410 175.315 175.900 -0.291 0.000 0.975 121 Y CA -1.709 56.175 58.100 -0.361 0.000 1.056 121 Y CB 2.038 39.888 38.460 -1.017 0.000 1.210 121 Y HN 0.353 nan 8.280 nan 0.000 0.448 122 K N 3.322 123.636 120.400 -0.143 0.000 2.450 122 K HA 0.283 4.603 4.320 0.000 0.000 0.257 122 K C -1.057 175.416 176.600 -0.212 0.000 0.953 122 K CA -0.344 55.695 56.287 -0.414 0.000 0.844 122 K CB 0.662 32.787 32.500 -0.625 0.000 1.103 122 K HN 0.784 nan 8.250 nan 0.000 0.429 123 D N 3.721 124.038 120.400 -0.138 0.000 2.705 123 D HA -0.174 4.466 4.640 0.000 0.000 0.240 123 D C 0.677 177.004 176.300 0.045 0.000 1.137 123 D CA 1.667 55.648 54.000 -0.031 0.000 0.677 123 D CB -1.032 39.730 40.800 -0.064 0.000 1.049 123 D HN 1.127 nan 8.370 nan 0.000 0.427 124 G N -0.605 108.282 108.800 0.145 0.000 2.220 124 G HA2 -0.351 3.609 3.960 0.000 0.000 0.269 124 G HA3 -0.351 3.609 3.960 0.000 0.000 0.269 124 G C 0.177 175.192 174.900 0.193 0.000 0.977 124 G CA 0.758 45.992 45.100 0.223 0.000 0.634 124 G HN 0.445 nan 8.290 nan 0.000 0.539 125 E N 0.635 120.874 120.200 0.064 0.000 2.266 125 E HA 0.610 4.960 4.350 0.000 0.000 0.277 125 E C 0.646 177.108 176.600 -0.230 0.000 1.018 125 E CA 0.175 56.551 56.400 -0.041 0.000 0.840 125 E CB 1.492 31.156 29.700 -0.061 0.000 1.082 125 E HN 0.670 nan 8.360 nan 0.000 0.395 126 A N 2.769 125.373 122.820 -0.360 0.000 2.477 126 A HA 0.160 4.480 4.320 0.000 0.000 0.246 126 A C 0.474 177.856 177.584 -0.336 0.000 1.078 126 A CA -0.059 51.583 52.037 -0.659 0.000 0.770 126 A CB 0.267 18.997 19.000 -0.449 0.000 1.011 126 A HN 0.538 nan 8.150 nan 0.000 0.494 127 L N 0.822 121.887 121.223 -0.264 0.000 2.614 127 L HA 0.411 4.751 4.340 0.000 0.000 0.185 127 L C 0.367 177.249 176.870 0.020 0.000 1.098 127 L CA 1.398 56.201 54.840 -0.061 0.000 0.852 127 L CB -0.014 42.066 42.059 0.035 0.000 1.213 127 L HN 0.611 nan 8.230 nan 0.000 0.491 128 K N -1.159 119.319 120.400 0.129 0.000 2.444 128 K HA 0.445 4.765 4.320 0.000 0.000 0.252 128 K C -1.880 174.866 176.600 0.243 0.000 0.993 128 K CA -0.527 55.864 56.287 0.173 0.000 0.847 128 K CB 2.421 35.125 32.500 0.340 0.000 1.340 128 K HN -0.060 nan 8.250 nan 0.000 0.446 129 Y N -0.119 120.109 120.300 -0.119 0.000 2.482 129 Y HA 0.544 5.094 4.550 0.000 0.000 0.334 129 Y C -2.145 173.575 175.900 -0.300 0.000 1.091 129 Y CA -0.664 57.400 58.100 -0.060 0.000 1.027 129 Y CB 1.324 39.746 38.460 -0.063 0.000 1.306 129 Y HN 0.684 nan 8.280 nan 0.000 0.446 130 W N 4.225 124.958 121.300 -0.946 0.000 3.042 130 W HA 0.427 5.087 4.660 0.000 0.000 0.342 130 W C -0.774 175.362 176.519 -0.639 0.000 1.240 130 W CA -0.719 56.231 57.345 -0.657 0.000 1.166 130 W CB 0.417 29.776 29.460 -0.168 0.000 1.469 130 W HN 0.576 nan 8.180 nan 0.000 0.579 131 Y N 0.661 120.940 120.300 -0.035 0.000 2.380 131 Y HA 0.245 4.795 4.550 0.000 0.000 0.255 131 Y C 0.909 176.935 175.900 0.209 0.000 1.051 131 Y CA 1.214 59.377 58.100 0.104 0.000 1.097 131 Y CB -0.293 38.266 38.460 0.165 0.000 1.034 131 Y HN 0.169 nan 8.280 nan 0.000 0.479 132 E N 3.071 123.483 120.200 0.354 0.000 2.366 132 E HA -0.025 4.325 4.350 0.000 0.000 0.266 132 E C -0.080 176.535 176.600 0.025 0.000 1.015 132 E CA -0.118 56.354 56.400 0.119 0.000 0.906 132 E CB 0.093 29.922 29.700 0.215 0.000 0.979 132 E HN 0.475 nan 8.360 nan 0.000 0.443 133 N N 3.038 121.671 118.700 -0.112 0.000 2.235 133 N HA -0.084 4.656 4.740 0.000 0.000 0.231 133 N C -0.160 175.266 175.510 -0.141 0.000 1.330 133 N CA 0.401 53.400 53.050 -0.084 0.000 0.898 133 N CB 0.699 39.126 38.487 -0.100 0.000 1.151 133 N HN 0.529 nan 8.380 nan 0.000 0.472 134 H N -1.696 117.172 119.070 -0.336 0.000 3.220 134 H HA 0.470 5.026 4.556 0.000 0.000 0.299 134 H C -1.288 173.946 175.328 -0.157 0.000 1.604 134 H CA -0.743 55.019 56.048 -0.477 0.000 1.260 134 H CB 1.005 29.993 29.762 -1.290 0.000 1.846 134 H HN 0.596 nan 8.280 nan 0.000 0.632 135 N N 1.375 119.548 118.700 -0.878 0.000 2.762 135 N HA 0.157 4.897 4.740 0.000 0.000 0.252 135 N C -0.785 174.508 175.510 -0.362 0.000 1.269 135 N CA -0.398 52.383 53.050 -0.447 0.000 0.799 135 N CB 1.071 39.350 38.487 -0.346 0.000 1.173 135 N HN 0.600 nan 8.380 nan 0.000 0.516 136 I N 1.327 121.697 120.570 -0.333 0.000 3.136 136 I HA -0.156 4.014 4.170 0.000 0.000 0.298 136 I C 0.152 176.147 176.117 -0.203 0.000 1.232 136 I CA 0.934 62.071 61.300 -0.272 0.000 1.379 136 I CB 0.071 37.681 38.000 -0.651 0.000 1.411 136 I HN 0.239 nan 8.210 nan 0.000 0.532 137 S N 7.406 123.045 115.700 -0.101 0.000 2.593 137 S HA 0.727 5.197 4.470 0.000 0.000 0.297 137 S C -0.575 173.845 174.600 -0.299 0.000 1.112 137 S CA -0.734 57.323 58.200 -0.239 0.000 1.043 137 S CB 1.234 64.385 63.200 -0.082 0.000 1.054 137 S HN 0.582 nan 8.310 nan 0.000 0.516 138 I N 3.322 123.569 120.570 -0.538 0.000 2.548 138 I HA 0.225 4.395 4.170 0.000 0.000 0.287 138 I C 1.105 176.983 176.117 -0.397 0.000 1.103 138 I CA -0.562 60.525 61.300 -0.355 0.000 1.049 138 I CB 2.419 40.264 38.000 -0.258 0.000 1.232 138 I HN 0.905 nan 8.210 nan 0.000 0.429 139 T N 1.875 116.300 114.554 -0.216 0.000 2.764 139 T HA 0.007 4.357 4.350 0.000 0.000 0.243 139 T C 0.917 175.565 174.700 -0.086 0.000 1.065 139 T CA 0.487 62.508 62.100 -0.131 0.000 1.219 139 T CB -0.157 68.678 68.868 -0.055 0.000 0.918 139 T HN 0.451 nan 8.240 nan 0.000 0.409 140 N N 2.632 121.299 118.700 -0.055 0.000 2.411 140 N HA 0.408 5.148 4.740 0.000 0.000 0.259 140 N C -1.037 174.450 175.510 -0.038 0.000 1.103 140 N CA -0.167 52.863 53.050 -0.032 0.000 0.954 140 N CB 1.007 39.483 38.487 -0.018 0.000 1.085 140 N HN 0.664 nan 8.380 nan 0.000 0.485 141 A N 3.456 126.258 122.820 -0.031 0.000 2.274 141 A HA 0.482 4.802 4.320 0.000 0.000 0.309 141 A C 0.269 177.850 177.584 -0.005 0.000 1.226 141 A CA -0.471 51.551 52.037 -0.024 0.000 0.853 141 A CB 0.377 19.363 19.000 -0.023 0.000 1.146 141 A HN 0.634 nan 8.150 nan 0.000 0.518 142 T N 1.469 116.024 114.554 0.001 0.000 2.902 142 T HA 0.252 4.602 4.350 0.000 0.000 0.280 142 T C 1.374 176.085 174.700 0.018 0.000 0.992 142 T CA -0.203 61.902 62.100 0.009 0.000 1.015 142 T CB 1.688 70.562 68.868 0.009 0.000 1.044 142 T HN 0.599 nan 8.240 nan 0.000 0.520 143 V N 1.019 120.943 119.914 0.018 0.000 2.871 143 V HA -0.054 4.066 4.120 0.000 0.000 0.256 143 V C 1.864 177.974 176.094 0.027 0.000 1.082 143 V CA 1.680 63.994 62.300 0.023 0.000 1.105 143 V CB -0.573 31.262 31.823 0.019 0.000 0.713 143 V HN 0.846 nan 8.190 nan 0.000 0.473 144 E N -0.184 120.029 120.200 0.022 0.000 2.409 144 E HA -0.141 4.209 4.350 0.000 0.000 0.198 144 E C 1.640 178.260 176.600 0.032 0.000 1.024 144 E CA 0.975 57.387 56.400 0.020 0.000 0.861 144 E CB -0.118 29.589 29.700 0.012 0.000 0.788 144 E HN 0.610 nan 8.360 nan 0.000 0.521 145 D N 0.365 120.796 120.400 0.052 0.000 2.312 145 D HA -0.013 4.627 4.640 0.000 0.000 0.211 145 D C 0.042 176.433 176.300 0.152 0.000 0.964 145 D CA 0.438 54.499 54.000 0.102 0.000 0.877 145 D CB 0.089 40.942 40.800 0.087 0.000 0.924 145 D HN 0.004 nan 8.370 nan 0.000 0.515 146 S N 0.192 115.952 115.700 0.100 0.000 2.525 146 S HA 0.445 4.915 4.470 0.000 0.000 0.285 146 S C 0.682 175.326 174.600 0.073 0.000 1.283 146 S CA -0.086 58.179 58.200 0.109 0.000 1.072 146 S CB 1.486 64.726 63.200 0.068 0.000 0.867 146 S HN 0.382 nan 8.310 nan 0.000 0.492 147 G N 1.384 110.244 108.800 0.102 0.000 2.364 147 G HA2 0.490 4.450 3.960 0.000 0.000 0.286 147 G HA3 0.490 4.450 3.960 0.000 0.000 0.286 147 G C -0.949 173.960 174.900 0.015 0.000 1.241 147 G CA -0.215 44.870 45.100 -0.024 0.000 0.887 147 G HN 0.759 nan 8.290 nan 0.000 0.484 148 T N -1.035 113.466 114.554 -0.088 0.000 2.809 148 T HA 0.724 5.074 4.350 0.000 0.000 0.296 148 T C -1.163 173.538 174.700 0.002 0.000 1.015 148 T CA -0.468 61.660 62.100 0.047 0.000 0.954 148 T CB 0.566 69.479 68.868 0.075 0.000 0.950 148 T HN 0.433 nan 8.240 nan 0.000 0.450 149 Y N 2.972 123.344 120.300 0.120 0.000 2.534 149 Y HA 0.733 5.283 4.550 0.000 0.000 0.329 149 Y C -0.166 175.864 175.900 0.216 0.000 1.154 149 Y CA -0.907 57.268 58.100 0.126 0.000 1.192 149 Y CB 1.424 39.946 38.460 0.103 0.000 1.275 149 Y HN 0.878 nan 8.280 nan 0.000 0.491 150 Y N -1.329 119.156 120.300 0.308 0.000 2.638 150 Y HA 0.595 5.145 4.550 0.000 0.000 0.334 150 Y C -1.430 174.572 175.900 0.170 0.000 1.182 150 Y CA -2.268 55.926 58.100 0.157 0.000 1.102 150 Y CB 0.250 38.737 38.460 0.046 0.000 1.343 150 Y HN 0.859 nan 8.280 nan 0.000 0.463 151 c N 0.612 119.390 118.600 0.297 0.000 2.848 151 c HA 1.032 5.602 4.570 0.000 0.000 0.317 151 c C -0.196 173.985 174.090 0.152 0.000 1.260 151 c CA -0.148 56.239 56.329 0.096 0.000 1.656 151 c CB 1.342 43.731 42.510 -0.201 0.000 2.174 151 c HN 1.392 nan 8.230 nan 0.000 0.479 152 T N -0.739 113.877 114.554 0.104 0.000 2.893 152 T HA 0.895 5.246 4.350 0.000 0.000 0.293 152 T C -0.275 174.493 174.700 0.114 0.000 1.027 152 T CA 0.312 62.486 62.100 0.124 0.000 0.988 152 T CB 1.464 70.414 68.868 0.136 0.000 1.043 152 T HN 2.296 nan 8.240 nan 0.000 0.461 153 G N 0.892 109.769 108.800 0.128 0.000 2.559 153 G HA2 0.557 4.517 3.960 0.000 0.000 0.291 153 G HA3 0.557 4.517 3.960 0.000 0.000 0.291 153 G C -1.950 173.046 174.900 0.160 0.000 1.424 153 G CA -1.052 44.122 45.100 0.124 0.000 0.786 153 G HN 0.830 nan 8.290 nan 0.000 0.485 154 K N 0.527 121.017 120.400 0.150 0.000 2.293 154 K HA 0.621 4.941 4.320 0.000 0.000 0.267 154 K C -0.933 175.797 176.600 0.218 0.000 1.010 154 K CA -0.485 55.905 56.287 0.171 0.000 0.875 154 K CB 1.559 34.135 32.500 0.126 0.000 1.106 154 K HN 0.235 nan 8.250 nan 0.000 0.450 155 V N 6.011 126.119 119.914 0.324 0.000 2.398 155 V HA 0.272 4.392 4.120 0.000 0.000 0.286 155 V C 0.111 176.375 176.094 0.283 0.000 1.026 155 V CA -0.411 62.017 62.300 0.213 0.000 0.868 155 V CB 0.335 32.294 31.823 0.228 0.000 0.982 155 V HN 1.137 nan 8.190 nan 0.000 0.443 156 W N 1.826 123.158 121.300 0.054 0.000 2.081 156 W HA -0.319 4.341 4.660 0.000 0.000 0.296 156 W C 1.374 177.906 176.519 0.021 0.000 1.868 156 W CA 1.482 58.812 57.345 -0.025 0.000 2.096 156 W CB -0.793 28.621 29.460 -0.077 0.000 0.942 156 W HN 0.485 nan 8.180 nan 0.000 0.449 157 Q N -0.576 119.418 119.800 0.323 0.000 2.023 157 Q HA 0.427 4.767 4.340 0.000 0.000 0.221 157 Q C -0.628 175.409 176.000 0.061 0.000 0.806 157 Q CA 0.253 56.142 55.803 0.143 0.000 1.052 157 Q CB 0.759 29.549 28.738 0.087 0.000 1.229 157 Q HN 0.274 nan 8.270 nan 0.000 0.440 158 L N 0.483 121.748 121.223 0.069 0.000 2.371 158 L HA 0.526 4.866 4.340 0.000 0.000 0.262 158 L C -0.475 176.162 176.870 -0.387 0.000 1.006 158 L CA -0.786 53.927 54.840 -0.212 0.000 0.818 158 L CB 2.243 44.079 42.059 -0.371 0.000 1.354 158 L HN -0.053 nan 8.230 nan 0.000 0.415 159 D N 1.022 121.108 120.400 -0.522 0.000 2.264 159 D HA 0.477 5.117 4.640 0.000 0.000 0.249 159 D C -1.265 174.583 176.300 -0.752 0.000 1.070 159 D CA 0.243 54.009 54.000 -0.391 0.000 0.912 159 D CB 1.653 42.331 40.800 -0.203 0.000 1.193 159 D HN 0.198 nan 8.370 nan 0.000 0.427 160 Y N -0.313 119.949 120.300 -0.062 0.000 2.534 160 Y HA 0.244 4.794 4.550 0.000 0.000 0.345 160 Y C 0.124 176.020 175.900 -0.007 0.000 1.031 160 Y CA -1.006 57.053 58.100 -0.069 0.000 1.022 160 Y CB 1.952 40.381 38.460 -0.051 0.000 1.292 160 Y HN 0.227 nan 8.280 nan 0.000 0.459 161 E N 1.426 121.710 120.200 0.140 0.000 2.191 161 E HA 0.613 4.963 4.350 0.000 0.000 0.274 161 E C -0.857 175.798 176.600 0.093 0.000 0.948 161 E CA -0.708 55.724 56.400 0.054 0.000 0.802 161 E CB 1.237 30.884 29.700 -0.089 0.000 1.137 161 E HN 0.646 nan 8.360 nan 0.000 0.397 162 S N 3.155 118.910 115.700 0.091 0.000 2.672 162 S HA 0.331 4.801 4.470 0.000 0.000 0.276 162 S C 0.092 174.711 174.600 0.033 0.000 1.207 162 S CA -1.003 57.253 58.200 0.094 0.000 1.002 162 S CB 1.297 64.564 63.200 0.112 0.000 0.998 162 S HN 0.513 nan 8.310 nan 0.000 0.542 163 E N 2.283 122.495 120.200 0.021 0.000 2.398 163 E HA 0.236 4.586 4.350 0.000 0.000 0.263 163 E C -2.107 174.516 176.600 0.038 0.000 1.046 163 E CA -1.490 54.913 56.400 0.005 0.000 0.908 163 E CB 0.161 29.853 29.700 -0.014 0.000 0.963 163 E HN 0.531 nan 8.360 nan 0.000 0.431 164 P HA 0.203 nan 4.420 nan 0.000 0.284 164 P C -0.802 176.575 177.300 0.128 0.000 1.253 164 P CA -0.536 62.644 63.100 0.133 0.000 0.800 164 P CB 0.877 32.631 31.700 0.089 0.000 0.961 165 L N 3.364 124.694 121.223 0.178 0.000 2.410 165 L HA 0.504 4.844 4.340 0.000 0.000 0.270 165 L C -0.615 176.370 176.870 0.191 0.000 0.983 165 L CA -0.816 54.115 54.840 0.150 0.000 0.822 165 L CB 1.266 43.393 42.059 0.113 0.000 1.285 165 L HN 0.225 nan 8.230 nan 0.000 0.409 166 N N 4.782 123.569 118.700 0.145 0.000 2.530 166 N HA 0.588 5.329 4.740 0.000 0.000 0.277 166 N C -1.038 174.563 175.510 0.152 0.000 1.168 166 N CA 0.000 53.136 53.050 0.143 0.000 0.979 166 N CB 1.434 39.979 38.487 0.097 0.000 1.141 166 N HN 0.572 nan 8.380 nan 0.000 0.459 167 I N 0.802 121.476 120.570 0.173 0.000 2.571 167 I HA 0.173 4.343 4.170 0.000 0.000 0.289 167 I C -0.723 175.470 176.117 0.126 0.000 1.115 167 I CA -0.489 60.903 61.300 0.154 0.000 1.045 167 I CB 2.290 40.412 38.000 0.205 0.000 1.238 167 I HN 0.186 nan 8.210 nan 0.000 0.424 168 T N 5.172 119.779 114.554 0.089 0.000 2.809 168 T HA 0.427 4.777 4.350 0.000 0.000 0.284 168 T C -0.460 174.275 174.700 0.058 0.000 0.992 168 T CA -0.479 61.664 62.100 0.070 0.000 0.957 168 T CB 2.119 71.021 68.868 0.056 0.000 0.942 168 T HN 0.149 nan 8.240 nan 0.000 0.439 169 V N 5.933 125.880 119.914 0.054 0.000 2.311 169 V HA 0.447 4.567 4.120 0.000 0.000 0.275 169 V C 0.370 176.484 176.094 0.034 0.000 1.022 169 V CA -0.766 61.559 62.300 0.042 0.000 0.830 169 V CB 0.308 32.155 31.823 0.041 0.000 1.012 169 V HN 0.782 nan 8.190 nan 0.000 0.452 170 I N 3.658 124.246 120.570 0.030 0.000 2.918 170 I HA 0.712 4.882 4.170 0.000 0.000 0.316 170 I C 0.022 176.151 176.117 0.021 0.000 1.001 170 I CA -0.709 60.606 61.300 0.025 0.000 1.142 170 I CB 1.484 39.499 38.000 0.025 0.000 1.356 170 I HN 0.592 nan 8.210 nan 0.000 0.524 171 K N 0.000 120.411 120.400 0.018 0.000 2.780 171 K HA 0.000 4.320 4.320 0.000 0.000 0.191 171 K CA 0.000 56.296 56.287 0.015 0.000 0.838 171 K CB 0.000 32.508 32.500 0.014 0.000 1.064 171 K HN 0.000 nan 8.250 nan 0.000 0.543