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 4tsv_1_A DATA FIRST_RESID 10 DATA SEQUENCE DKPVAHVVAN PQAEGQLQWS NRRANALLAN GVELRDNQLV VPIEGLFLIY DATA SEQUENCE SQVLFKGQGc PSTHVLLTHT ISRIAVSYQT KVNLLSAIKS PcQRETPEGA DATA SEQUENCE EAKPWYEPIY LGGVFQLEKG DRLSAEINRP DYLDFAESGQ VYFGIIAL 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.297 176.300 -0.004 0.000 2.045 10 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 10 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 11 K N 1.289 121.683 120.400 -0.009 0.000 2.350 11 K HA 0.494 4.814 4.320 0.000 0.000 0.279 11 K C -2.744 173.865 176.600 0.015 0.000 1.027 11 K CA -1.303 54.975 56.287 -0.015 0.000 0.969 11 K CB 1.265 33.746 32.500 -0.031 0.000 0.954 11 K HN 0.162 nan 8.250 nan 0.000 0.474 12 P HA 0.029 nan 4.420 nan 0.000 0.268 12 P C -1.051 176.317 177.300 0.112 0.000 1.204 12 P CA -0.148 63.012 63.100 0.100 0.000 0.768 12 P CB 0.807 32.635 31.700 0.212 0.000 0.842 13 V N 2.122 122.080 119.914 0.073 0.000 3.120 13 V HA 0.835 4.955 4.120 0.000 0.000 0.303 13 V C -1.867 174.234 176.094 0.010 0.000 1.238 13 V CA -0.685 61.652 62.300 0.062 0.000 1.008 13 V CB 2.102 33.957 31.823 0.054 0.000 1.064 13 V HN 0.636 nan 8.190 nan 0.000 0.434 14 A N 3.510 126.317 122.820 -0.022 0.000 2.488 14 A HA 0.807 5.127 4.320 0.000 0.000 0.295 14 A C -1.692 175.849 177.584 -0.073 0.000 1.045 14 A CA -0.295 51.688 52.037 -0.090 0.000 0.703 14 A CB 1.458 20.321 19.000 -0.228 0.000 1.271 14 A HN 1.618 nan 8.150 nan 0.000 0.400 15 H N 1.062 120.064 119.070 -0.114 0.000 3.092 15 H HA 0.558 5.114 4.556 0.000 0.000 0.308 15 H C -0.908 174.389 175.328 -0.051 0.000 1.047 15 H CA -0.285 55.719 56.048 -0.073 0.000 1.466 15 H CB 1.230 31.015 29.762 0.038 0.000 1.597 15 H HN 0.968 nan 8.280 nan 0.000 0.512 16 V N 3.278 122.984 119.914 -0.346 0.000 2.769 16 V HA 0.840 4.960 4.120 0.000 0.000 0.312 16 V C -0.276 175.797 176.094 -0.035 0.000 1.058 16 V CA -0.501 61.713 62.300 -0.144 0.000 0.952 16 V CB 1.423 33.181 31.823 -0.108 0.000 1.019 16 V HN 0.557 nan 8.190 nan 0.000 0.445 17 V N 0.544 120.587 119.914 0.215 0.000 3.019 17 V HA 1.000 5.120 4.120 0.000 0.000 0.317 17 V C 0.553 176.868 176.094 0.369 0.000 1.094 17 V CA -0.517 61.997 62.300 0.356 0.000 1.000 17 V CB 1.278 33.236 31.823 0.224 0.000 1.060 17 V HN 1.846 nan 8.190 nan 0.000 0.443 18 A N 2.161 125.083 122.820 0.169 0.000 2.498 18 A HA 0.336 4.656 4.320 0.000 0.000 0.239 18 A C 0.404 177.745 177.584 -0.404 0.000 1.068 18 A CA 0.147 51.982 52.037 -0.337 0.000 0.766 18 A CB -0.393 18.310 19.000 -0.495 0.000 1.003 18 A HN 1.097 nan 8.150 nan 0.000 0.497 19 N N 3.196 121.602 118.700 -0.491 0.000 2.406 19 N HA 0.215 4.955 4.740 0.000 0.000 0.251 19 N C -1.645 173.502 175.510 -0.606 0.000 1.069 19 N CA -2.286 50.544 53.050 -0.366 0.000 0.947 19 N CB 1.147 39.501 38.487 -0.223 0.000 1.111 19 N HN 0.323 nan 8.380 nan 0.000 0.497 20 P HA -0.080 nan 4.420 nan 0.000 0.239 20 P C 0.246 177.539 177.300 -0.011 0.000 1.184 20 P CA 0.881 63.834 63.100 -0.244 0.000 0.760 20 P CB 0.552 32.284 31.700 0.054 0.000 0.884 21 Q N -0.567 119.186 119.800 -0.078 0.000 2.392 21 Q HA 0.197 4.537 4.340 0.000 0.000 0.203 21 Q C 0.970 176.955 176.000 -0.025 0.000 0.917 21 Q CA 0.091 55.881 55.803 -0.021 0.000 0.939 21 Q CB 0.220 28.942 28.738 -0.027 0.000 1.063 21 Q HN 0.184 nan 8.270 nan 0.000 0.516 22 A N 1.654 124.427 122.820 -0.078 0.000 2.343 22 A HA 0.463 4.783 4.320 0.000 0.000 0.305 22 A C 0.112 177.725 177.584 0.048 0.000 1.308 22 A CA -0.086 51.918 52.037 -0.055 0.000 0.949 22 A CB -0.268 18.652 19.000 -0.134 0.000 1.148 22 A HN 0.231 nan 8.150 nan 0.000 0.545 23 E N 1.628 121.858 120.200 0.051 0.000 2.259 23 E HA 0.467 4.817 4.350 0.000 0.000 0.281 23 E C 1.061 177.691 176.600 0.051 0.000 1.037 23 E CA -0.207 56.235 56.400 0.071 0.000 0.854 23 E CB 0.408 30.127 29.700 0.032 0.000 1.051 23 E HN 2.415 nan 8.360 nan 0.000 0.409 24 G N 0.518 109.356 108.800 0.063 0.000 2.273 24 G HA2 0.274 4.234 3.960 0.000 0.000 0.280 24 G HA3 0.274 4.234 3.960 0.000 0.000 0.280 24 G C 0.361 175.281 174.900 0.032 0.000 1.047 24 G CA 1.299 46.420 45.100 0.034 0.000 0.869 24 G HN 1.899 nan 8.290 nan 0.000 0.502 25 Q N -1.516 118.310 119.800 0.043 0.000 2.472 25 Q HA 0.797 5.137 4.340 0.000 0.000 0.281 25 Q C -0.841 175.121 176.000 -0.063 0.000 0.997 25 Q CA -0.321 55.473 55.803 -0.016 0.000 0.828 25 Q CB 1.351 30.065 28.738 -0.041 0.000 1.443 25 Q HN 1.478 nan 8.270 nan 0.000 0.390 26 L N 1.616 122.740 121.223 -0.165 0.000 2.315 26 L HA 0.461 4.801 4.340 0.000 0.000 0.278 26 L C -0.085 176.443 176.870 -0.570 0.000 1.088 26 L CA -0.036 54.565 54.840 -0.399 0.000 0.899 26 L CB 1.013 42.807 42.059 -0.442 0.000 1.277 26 L HN 0.787 nan 8.230 nan 0.000 0.431 27 Q N 4.032 123.525 119.800 -0.512 0.000 2.368 27 Q HA 0.253 4.593 4.340 0.000 0.000 0.256 27 Q C -1.341 174.430 176.000 -0.380 0.000 0.980 27 Q CA -0.496 55.082 55.803 -0.374 0.000 0.887 27 Q CB 0.719 29.325 28.738 -0.221 0.000 1.221 27 Q HN 0.671 nan 8.270 nan 0.000 0.458 28 W N 1.867 123.148 121.300 -0.031 0.000 2.218 28 W HA 0.333 4.993 4.660 0.000 0.000 0.326 28 W C 0.502 177.000 176.519 -0.035 0.000 1.276 28 W CA -0.288 57.047 57.345 -0.016 0.000 1.210 28 W CB 1.271 30.768 29.460 0.060 0.000 1.143 28 W HN 0.402 nan 8.180 nan 0.000 0.563 29 S N 1.605 117.460 115.700 0.258 0.000 2.536 29 S HA 0.178 4.648 4.470 0.000 0.000 0.271 29 S C 0.241 174.900 174.600 0.100 0.000 1.134 29 S CA -0.931 57.341 58.200 0.120 0.000 0.897 29 S CB 0.668 63.898 63.200 0.049 0.000 1.094 29 S HN 0.594 nan 8.310 nan 0.000 0.473 30 N N 3.050 121.787 118.700 0.062 0.000 2.236 30 N HA 0.044 4.784 4.740 0.000 0.000 0.196 30 N C -0.379 175.158 175.510 0.046 0.000 1.114 30 N CA -0.388 52.691 53.050 0.048 0.000 0.859 30 N CB 0.138 38.639 38.487 0.025 0.000 0.982 30 N HN 0.444 nan 8.380 nan 0.000 0.493 31 R N 1.393 121.917 120.500 0.041 0.000 4.138 31 R HA 0.259 4.599 4.340 0.000 0.000 0.206 31 R C -0.392 175.930 176.300 0.036 0.000 1.667 31 R CA -0.096 56.023 56.100 0.032 0.000 1.481 31 R CB -0.169 30.144 30.300 0.021 0.000 1.388 31 R HN 0.281 nan 8.270 nan 0.000 0.776 32 R N -0.121 120.407 120.500 0.047 0.000 2.643 32 R HA 0.461 4.801 4.340 0.000 0.000 0.269 32 R C -1.253 175.078 176.300 0.052 0.000 1.037 32 R CA -0.491 55.641 56.100 0.053 0.000 0.894 32 R CB 1.777 32.122 30.300 0.075 0.000 1.238 32 R HN 0.353 nan 8.270 nan 0.000 0.459 33 A N 2.191 125.038 122.820 0.044 0.000 2.386 33 A HA 0.242 4.562 4.320 0.000 0.000 0.248 33 A C -0.049 177.564 177.584 0.048 0.000 1.082 33 A CA 0.192 52.250 52.037 0.036 0.000 0.789 33 A CB 0.073 19.089 19.000 0.027 0.000 1.025 33 A HN 1.010 nan 8.150 nan 0.000 0.490 34 N N -2.066 116.655 118.700 0.035 0.000 2.782 34 N HA -0.183 4.557 4.740 0.000 0.000 0.251 34 N C -0.101 175.457 175.510 0.081 0.000 1.101 34 N CA 1.289 54.355 53.050 0.027 0.000 0.764 34 N CB -1.686 36.810 38.487 0.016 0.000 1.122 34 N HN 1.304 nan 8.380 nan 0.000 0.561 35 A N 0.039 122.924 122.820 0.108 0.000 2.423 35 A HA 0.903 5.223 4.320 0.000 0.000 0.304 35 A C -0.337 177.309 177.584 0.105 0.000 1.104 35 A CA -0.563 51.581 52.037 0.178 0.000 0.757 35 A CB 1.484 20.573 19.000 0.148 0.000 1.313 35 A HN 0.122 nan 8.150 nan 0.000 0.423 36 L N 0.366 121.656 121.223 0.110 0.000 2.393 36 L HA 0.735 5.075 4.340 0.000 0.000 0.260 36 L C -1.276 175.608 176.870 0.023 0.000 1.002 36 L CA -0.707 54.167 54.840 0.058 0.000 0.818 36 L CB 2.316 44.411 42.059 0.060 0.000 1.369 36 L HN 0.552 nan 8.230 nan 0.000 0.412 37 L N 2.244 123.471 121.223 0.007 0.000 2.409 37 L HA 0.719 5.059 4.340 0.000 0.000 0.262 37 L C -0.874 175.993 176.870 -0.006 0.000 1.346 37 L CA 0.264 55.094 54.840 -0.017 0.000 0.848 37 L CB 0.937 42.984 42.059 -0.020 0.000 1.006 37 L HN 0.727 nan 8.230 nan 0.000 0.505 38 A N 1.306 124.126 122.820 -0.000 0.000 2.387 38 A HA 0.766 5.086 4.320 0.000 0.000 0.303 38 A C 0.257 177.848 177.584 0.012 0.000 1.145 38 A CA -0.390 51.651 52.037 0.006 0.000 0.801 38 A CB 0.935 19.941 19.000 0.010 0.000 1.342 38 A HN 0.533 nan 8.150 nan 0.000 0.440 39 N N -0.467 118.240 118.700 0.012 0.000 2.727 39 N HA -0.224 4.516 4.740 0.000 0.000 0.249 39 N C 0.910 176.434 175.510 0.024 0.000 1.048 39 N CA 2.456 55.517 53.050 0.018 0.000 0.714 39 N CB -1.288 37.212 38.487 0.022 0.000 0.959 39 N HN 2.146 nan 8.380 nan 0.000 0.544 40 G N -2.880 105.928 108.800 0.014 0.000 2.259 40 G HA2 -0.299 3.661 3.960 0.000 0.000 0.217 40 G HA3 -0.299 3.661 3.960 0.000 0.000 0.217 40 G C 0.011 174.909 174.900 -0.002 0.000 1.001 40 G CA 0.015 45.122 45.100 0.012 0.000 0.627 40 G HN 0.448 nan 8.290 nan 0.000 0.501 41 V N 1.989 121.898 119.914 -0.008 0.000 2.585 41 V HA 0.415 4.535 4.120 0.000 0.000 0.296 41 V C 0.534 176.595 176.094 -0.055 0.000 1.035 41 V CA 0.471 62.742 62.300 -0.048 0.000 1.084 41 V CB 1.266 33.049 31.823 -0.068 0.000 0.953 41 V HN 0.430 nan 8.190 nan 0.000 0.483 42 E N 3.160 123.320 120.200 -0.066 0.000 2.227 42 E HA 0.519 4.869 4.350 0.000 0.000 0.268 42 E C -1.191 175.373 176.600 -0.059 0.000 0.907 42 E CA -1.040 55.331 56.400 -0.049 0.000 0.786 42 E CB 2.443 32.123 29.700 -0.034 0.000 1.191 42 E HN 0.421 nan 8.360 nan 0.000 0.411 43 L N 3.200 124.402 121.223 -0.035 0.000 2.277 43 L HA 0.360 4.700 4.340 0.000 0.000 0.284 43 L C -0.937 175.938 176.870 0.008 0.000 1.028 43 L CA 0.030 54.862 54.840 -0.015 0.000 0.835 43 L CB 0.356 42.416 42.059 0.003 0.000 1.215 43 L HN 0.396 nan 8.230 nan 0.000 0.425 44 R N 3.751 124.258 120.500 0.013 0.000 2.561 44 R HA 0.366 4.706 4.340 0.000 0.000 0.297 44 R C -0.702 175.618 176.300 0.033 0.000 0.969 44 R CA -0.657 55.452 56.100 0.016 0.000 0.879 44 R CB 1.467 31.768 30.300 0.002 0.000 1.178 44 R HN 0.677 nan 8.270 nan 0.000 0.445 45 D N 2.318 122.738 120.400 0.034 0.000 2.737 45 D HA -0.252 4.388 4.640 0.000 0.000 0.233 45 D C -0.123 176.219 176.300 0.071 0.000 1.155 45 D CA 1.189 55.213 54.000 0.040 0.000 0.667 45 D CB -0.863 39.956 40.800 0.030 0.000 1.060 45 D HN 0.826 nan 8.370 nan 0.000 0.427 46 N N -0.777 117.983 118.700 0.101 0.000 2.800 46 N HA -0.239 4.501 4.740 0.000 0.000 0.250 46 N C -0.740 174.929 175.510 0.266 0.000 1.078 46 N CA 1.713 54.877 53.050 0.190 0.000 0.804 46 N CB -0.433 38.138 38.487 0.139 0.000 1.135 46 N HN 0.658 nan 8.380 nan 0.000 0.565 47 Q N -0.235 119.660 119.800 0.158 0.000 2.387 47 Q HA 0.593 4.933 4.340 0.000 0.000 0.273 47 Q C -0.432 175.589 176.000 0.036 0.000 1.089 47 Q CA -0.860 55.023 55.803 0.134 0.000 0.824 47 Q CB 1.779 30.562 28.738 0.075 0.000 1.367 47 Q HN 0.169 nan 8.270 nan 0.000 0.443 48 L N 1.886 123.089 121.223 -0.034 0.000 2.272 48 L HA 0.431 4.771 4.340 0.000 0.000 0.289 48 L C -0.765 176.010 176.870 -0.157 0.000 1.032 48 L CA -0.885 53.845 54.840 -0.184 0.000 0.810 48 L CB 1.247 43.041 42.059 -0.441 0.000 1.205 48 L HN 0.305 nan 8.230 nan 0.000 0.422 49 V N 4.497 124.331 119.914 -0.134 0.000 2.383 49 V HA 0.180 4.300 4.120 0.000 0.000 0.275 49 V C 0.289 176.292 176.094 -0.153 0.000 1.036 49 V CA -0.611 61.618 62.300 -0.118 0.000 0.889 49 V CB 1.972 33.754 31.823 -0.069 0.000 0.985 49 V HN 0.475 nan 8.190 nan 0.000 0.459 50 V N 8.687 128.482 119.914 -0.198 0.000 2.508 50 V HA 0.261 4.381 4.120 0.000 0.000 0.281 50 V C -0.775 175.272 176.094 -0.077 0.000 1.041 50 V CA -1.115 61.045 62.300 -0.234 0.000 1.016 50 V CB 1.789 33.352 31.823 -0.434 0.000 0.984 50 V HN 0.833 nan 8.190 nan 0.000 0.478 51 P HA 0.081 nan 4.420 nan 0.000 0.236 51 P C 0.042 177.384 177.300 0.070 0.000 1.177 51 P CA 0.701 63.824 63.100 0.037 0.000 0.773 51 P CB 0.010 31.740 31.700 0.050 0.000 0.878 52 I N -5.268 115.380 120.570 0.129 0.000 2.984 52 I HA 0.442 4.612 4.170 0.000 0.000 0.303 52 I C -0.831 175.407 176.117 0.202 0.000 1.381 52 I CA -1.496 59.885 61.300 0.134 0.000 0.988 52 I CB 2.354 40.426 38.000 0.120 0.000 1.307 52 I HN -0.328 nan 8.210 nan 0.000 0.460 53 E N 1.999 122.284 120.200 0.141 0.000 2.366 53 E HA 0.640 4.990 4.350 0.000 0.000 0.266 53 E C -0.220 176.484 176.600 0.173 0.000 1.051 53 E CA 0.205 56.700 56.400 0.160 0.000 0.884 53 E CB 1.378 31.133 29.700 0.091 0.000 1.006 53 E HN 0.998 nan 8.360 nan 0.000 0.417 54 G N 2.201 111.130 108.800 0.216 0.000 2.327 54 G HA2 0.164 4.124 3.960 0.000 0.000 0.291 54 G HA3 0.164 4.124 3.960 0.000 0.000 0.291 54 G C -1.591 173.371 174.900 0.103 0.000 1.290 54 G CA -0.954 44.190 45.100 0.072 0.000 0.857 54 G HN 0.491 nan 8.290 nan 0.000 0.520 55 L N 0.203 121.389 121.223 -0.061 0.000 2.292 55 L HA 0.666 5.006 4.340 0.000 0.000 0.284 55 L C -0.866 175.921 176.870 -0.138 0.000 1.065 55 L CA -0.478 54.367 54.840 0.009 0.000 0.806 55 L CB 0.971 43.014 42.059 -0.028 0.000 1.175 55 L HN 0.367 nan 8.230 nan 0.000 0.431 56 F N 3.247 123.250 119.950 0.089 0.000 2.540 56 F HA 0.386 4.913 4.527 0.000 0.000 0.317 56 F C -0.149 175.737 175.800 0.143 0.000 1.104 56 F CA -0.765 57.293 58.000 0.096 0.000 0.913 56 F CB 1.914 40.964 39.000 0.084 0.000 1.170 56 F HN 0.183 nan 8.300 nan 0.000 0.450 57 L N 5.246 126.642 121.223 0.287 0.000 2.319 57 L HA 0.581 4.921 4.340 0.000 0.000 0.280 57 L C -0.872 176.219 176.870 0.368 0.000 1.099 57 L CA 0.045 55.061 54.840 0.293 0.000 0.828 57 L CB 0.016 42.217 42.059 0.237 0.000 1.150 57 L HN 0.438 nan 8.230 nan 0.000 0.442 58 I N 6.435 127.235 120.570 0.383 0.000 2.509 58 I HA 0.504 4.674 4.170 0.000 0.000 0.293 58 I C -1.058 175.242 176.117 0.305 0.000 1.020 58 I CA -0.771 60.682 61.300 0.254 0.000 1.088 58 I CB 1.663 39.790 38.000 0.212 0.000 1.267 58 I HN 0.712 nan 8.210 nan 0.000 0.430 59 Y N 2.959 123.366 120.300 0.179 0.000 2.638 59 Y HA 0.831 5.381 4.550 0.000 0.000 0.335 59 Y C -0.873 175.086 175.900 0.098 0.000 1.155 59 Y CA -1.205 56.949 58.100 0.089 0.000 1.046 59 Y CB 1.696 40.240 38.460 0.141 0.000 1.303 59 Y HN 0.505 nan 8.280 nan 0.000 0.460 60 S N 0.939 116.640 115.700 0.001 0.000 2.558 60 S HA 0.403 4.873 4.470 0.000 0.000 0.277 60 S C -2.272 172.218 174.600 -0.185 0.000 1.143 60 S CA -0.667 57.523 58.200 -0.016 0.000 0.865 60 S CB 1.809 64.979 63.200 -0.050 0.000 1.102 60 S HN 1.050 nan 8.310 nan 0.000 0.454 61 Q N 2.508 122.039 119.800 -0.447 0.000 2.372 61 Q HA 0.767 5.107 4.340 0.000 0.000 0.273 61 Q C -1.479 174.240 176.000 -0.469 0.000 1.078 61 Q CA -0.838 54.683 55.803 -0.471 0.000 0.806 61 Q CB 1.998 30.324 28.738 -0.688 0.000 1.332 61 Q HN 0.803 nan 8.270 nan 0.000 0.435 62 V N 1.073 120.692 119.914 -0.491 0.000 2.876 62 V HA 0.734 4.854 4.120 0.000 0.000 0.312 62 V C -1.231 174.581 176.094 -0.470 0.000 1.085 62 V CA -0.969 60.987 62.300 -0.573 0.000 0.945 62 V CB 1.885 33.138 31.823 -0.950 0.000 1.017 62 V HN 0.841 nan 8.190 nan 0.000 0.428 63 L N 3.452 124.415 121.223 -0.434 0.000 2.376 63 L HA 0.721 5.061 4.340 0.000 0.000 0.275 63 L C -1.523 175.180 176.870 -0.279 0.000 0.987 63 L CA -0.341 54.365 54.840 -0.223 0.000 0.828 63 L CB 1.662 43.713 42.059 -0.013 0.000 1.249 63 L HN 0.734 nan 8.230 nan 0.000 0.409 64 F N 4.140 124.150 119.950 0.100 0.000 2.432 64 F HA 0.604 5.131 4.527 -0.000 0.000 0.329 64 F C 0.109 175.877 175.800 -0.053 0.000 1.076 64 F CA -0.554 57.494 58.000 0.079 0.000 1.018 64 F CB 1.552 40.680 39.000 0.214 0.000 1.201 64 F HN 0.262 nan 8.300 nan 0.000 0.489 65 K N 0.851 121.164 120.400 -0.145 0.000 2.498 65 K HA 0.759 5.079 4.320 0.000 0.000 0.254 65 K C -1.077 174.838 176.600 -1.141 0.000 0.933 65 K CA -0.590 55.230 56.287 -0.779 0.000 0.806 65 K CB 2.319 34.367 32.500 -0.753 0.000 1.301 65 K HN 0.875 nan 8.250 nan 0.000 0.432 66 G N 1.443 109.036 108.800 -2.010 0.000 2.680 66 G HA2 0.320 4.280 3.960 0.000 0.000 0.290 66 G HA3 0.320 4.280 3.960 0.000 0.000 0.290 66 G C -1.593 172.643 174.900 -1.107 0.000 1.355 66 G CA -0.663 43.444 45.100 -1.655 0.000 0.903 66 G HN 0.540 nan 8.290 nan 0.000 0.474 67 Q N 0.388 119.882 119.800 -0.510 0.000 2.700 67 Q HA 0.541 4.881 4.340 0.000 0.000 0.249 67 Q C 0.352 176.346 176.000 -0.011 0.000 1.033 67 Q CA -0.394 55.267 55.803 -0.236 0.000 0.804 67 Q CB 0.940 29.566 28.738 -0.187 0.000 1.164 67 Q HN 1.898 nan 8.270 nan 0.000 0.500 68 G N 0.473 109.366 108.800 0.154 0.000 2.698 68 G HA2 -0.236 3.724 3.960 0.000 0.000 0.225 68 G HA3 -0.236 3.724 3.960 0.000 0.000 0.225 68 G C -0.509 174.607 174.900 0.360 0.000 1.345 68 G CA -0.464 44.785 45.100 0.248 0.000 0.871 68 G HN 0.644 nan 8.290 nan 0.000 0.540 69 c N 1.690 120.419 118.600 0.216 0.000 2.878 69 c HA 0.469 5.039 4.570 0.000 0.000 0.313 69 c C -1.836 172.363 174.090 0.180 0.000 1.397 69 c CA -1.045 55.386 56.329 0.170 0.000 1.636 69 c CB -0.302 42.231 42.510 0.039 0.000 2.075 69 c HN 0.601 nan 8.230 nan 0.000 0.518 70 P HA -0.133 nan 4.420 nan 0.000 0.247 70 P C 1.040 178.415 177.300 0.126 0.000 1.115 70 P CA 1.677 64.854 63.100 0.129 0.000 0.799 70 P CB 0.195 31.965 31.700 0.117 0.000 0.721 71 S N 1.253 117.007 115.700 0.090 0.000 2.260 71 S HA -0.290 4.180 4.470 0.000 0.000 0.224 71 S C 0.629 175.202 174.600 -0.045 0.000 1.222 71 S CA 2.252 60.470 58.200 0.030 0.000 1.731 71 S CB -1.398 61.814 63.200 0.021 0.000 2.322 71 S HN 0.753 nan 8.310 nan 0.000 0.619 72 T N -0.596 113.957 114.554 -0.000 0.000 2.645 72 T HA 0.638 4.988 4.350 0.000 0.000 0.300 72 T C -1.830 173.050 174.700 0.300 0.000 1.210 72 T CA -0.121 61.876 62.100 -0.171 0.000 1.034 72 T CB 1.554 70.388 68.868 -0.056 0.000 1.537 72 T HN 0.444 nan 8.240 nan 0.000 0.492 73 H N -1.034 118.012 119.070 -0.039 0.000 2.949 73 H HA 0.703 5.259 4.556 0.000 0.000 0.356 73 H C -0.968 174.310 175.328 -0.083 0.000 1.212 73 H CA -0.544 55.469 56.048 -0.059 0.000 1.136 73 H CB 1.645 31.361 29.762 -0.078 0.000 1.869 73 H HN 0.460 nan 8.280 nan 0.000 0.556 74 V N 2.645 122.557 119.914 -0.003 0.000 2.435 74 V HA 0.351 4.471 4.120 0.000 0.000 0.290 74 V C 0.136 176.088 176.094 -0.237 0.000 1.030 74 V CA -0.635 61.576 62.300 -0.148 0.000 0.881 74 V CB 1.441 33.116 31.823 -0.247 0.000 0.983 74 V HN 0.358 nan 8.190 nan 0.000 0.445 75 L N 5.144 126.232 121.223 -0.224 0.000 2.346 75 L HA 0.576 4.916 4.340 0.000 0.000 0.276 75 L C -1.241 175.442 176.870 -0.311 0.000 1.006 75 L CA -0.803 53.899 54.840 -0.229 0.000 0.817 75 L CB 1.972 43.948 42.059 -0.138 0.000 1.272 75 L HN 0.360 nan 8.230 nan 0.000 0.421 76 L N 2.469 123.474 121.223 -0.363 0.000 2.333 76 L HA 0.584 4.924 4.340 0.000 0.000 0.280 76 L C 0.267 176.999 176.870 -0.229 0.000 1.004 76 L CA -0.351 54.172 54.840 -0.530 0.000 0.820 76 L CB 1.546 42.999 42.059 -1.010 0.000 1.247 76 L HN 0.618 nan 8.230 nan 0.000 0.416 77 T N -0.610 113.892 114.554 -0.087 0.000 2.908 77 T HA 0.663 5.013 4.350 0.000 0.000 0.290 77 T C -0.778 174.080 174.700 0.263 0.000 1.034 77 T CA -0.651 61.495 62.100 0.077 0.000 1.010 77 T CB 2.000 70.888 68.868 0.033 0.000 1.068 77 T HN 0.671 nan 8.240 nan 0.000 0.481 78 H N 0.542 119.680 119.070 0.112 0.000 2.966 78 H HA 0.535 5.091 4.556 0.000 0.000 0.347 78 H C -1.423 173.916 175.328 0.018 0.000 1.048 78 H CA -0.658 55.445 56.048 0.091 0.000 1.295 78 H CB 1.975 31.801 29.762 0.107 0.000 1.744 78 H HN 1.072 nan 8.280 nan 0.000 0.513 79 T N 3.809 118.273 114.554 -0.150 0.000 2.916 79 T HA 0.476 4.826 4.350 0.000 0.000 0.305 79 T C -1.013 173.489 174.700 -0.329 0.000 1.119 79 T CA -0.789 61.167 62.100 -0.240 0.000 1.008 79 T CB 1.520 70.328 68.868 -0.099 0.000 1.129 79 T HN 0.435 nan 8.240 nan 0.000 0.480 80 I N 3.186 123.558 120.570 -0.330 0.000 2.382 80 I HA 0.435 4.605 4.170 0.000 0.000 0.286 80 I C 0.140 176.115 176.117 -0.236 0.000 1.002 80 I CA -0.602 60.500 61.300 -0.331 0.000 1.135 80 I CB 1.894 39.693 38.000 -0.336 0.000 1.288 80 I HN 0.695 nan 8.210 nan 0.000 0.448 81 S N 6.008 121.599 115.700 -0.182 0.000 2.681 81 S HA 0.607 5.077 4.470 0.000 0.000 0.299 81 S C -0.371 174.148 174.600 -0.135 0.000 1.113 81 S CA -0.846 57.268 58.200 -0.144 0.000 1.013 81 S CB 2.134 65.278 63.200 -0.094 0.000 1.076 81 S HN 0.559 nan 8.310 nan 0.000 0.534 82 R N 1.338 121.760 120.500 -0.130 0.000 2.494 82 R HA 0.539 4.879 4.340 0.000 0.000 0.305 82 R C -0.890 175.366 176.300 -0.072 0.000 0.959 82 R CA -0.571 55.460 56.100 -0.115 0.000 0.864 82 R CB 0.717 30.932 30.300 -0.142 0.000 1.159 82 R HN 0.829 nan 8.270 nan 0.000 0.446 83 I N 3.059 123.595 120.570 -0.056 0.000 2.886 83 I HA 0.431 4.601 4.170 0.000 0.000 0.311 83 I C -0.073 176.024 176.117 -0.033 0.000 1.287 83 I CA -0.565 60.712 61.300 -0.038 0.000 0.995 83 I CB 0.727 38.712 38.000 -0.026 0.000 1.962 83 I HN 0.691 nan 8.210 nan 0.000 0.586 84 A N 3.505 126.307 122.820 -0.031 0.000 2.615 84 A HA 0.315 4.635 4.320 0.000 0.000 0.230 84 A C 1.397 178.971 177.584 -0.016 0.000 1.062 84 A CA 0.934 52.957 52.037 -0.023 0.000 0.758 84 A CB 0.262 19.255 19.000 -0.012 0.000 0.995 84 A HN 1.124 nan 8.150 nan 0.000 0.511 85 V N 0.640 120.547 119.914 -0.013 0.000 0.675 85 V HA -0.254 3.866 4.120 0.000 0.000 0.092 85 V C 0.744 176.832 176.094 -0.011 0.000 1.018 85 V CA 2.096 64.391 62.300 -0.008 0.000 3.148 85 V CB -1.623 30.198 31.823 -0.004 0.000 0.322 85 V HN 1.906 nan 8.190 nan 0.000 0.292 86 S N -0.955 114.739 115.700 -0.010 0.000 2.888 86 S HA 0.538 5.008 4.470 0.000 0.000 0.145 86 S C -0.578 174.017 174.600 -0.007 0.000 0.705 86 S CA 0.354 58.548 58.200 -0.009 0.000 0.891 86 S CB 0.703 63.899 63.200 -0.006 0.000 1.592 86 S HN 2.439 nan 8.310 nan 0.000 0.514 87 Y N -2.762 117.532 120.300 -0.009 0.000 3.402 87 Y HA 0.090 4.640 4.550 0.000 0.000 0.211 87 Y C -0.075 175.821 175.900 -0.006 0.000 1.681 87 Y CA 1.236 59.332 58.100 -0.007 0.000 1.562 87 Y CB -2.628 35.829 38.460 -0.004 0.000 1.579 87 Y HN 1.426 nan 8.280 nan 0.000 0.539 88 Q N 0.179 119.974 119.800 -0.008 0.000 2.838 88 Q HA 0.870 5.210 4.340 0.000 0.000 0.189 88 Q C 0.779 176.774 176.000 -0.009 0.000 1.029 88 Q CA 0.382 56.181 55.803 -0.007 0.000 0.919 88 Q CB -0.079 28.655 28.738 -0.007 0.000 2.121 88 Q HN 1.993 nan 8.270 nan 0.000 0.455 89 T N -0.197 114.352 114.554 -0.009 0.000 2.788 89 T HA 0.430 4.780 4.350 0.000 0.000 0.287 89 T C -0.303 174.387 174.700 -0.017 0.000 1.007 89 T CA -0.065 62.029 62.100 -0.011 0.000 1.005 89 T CB 0.198 69.061 68.868 -0.009 0.000 1.012 89 T HN 0.548 nan 8.240 nan 0.000 0.530 90 K N 1.413 121.802 120.400 -0.018 0.000 2.182 90 K HA 0.672 4.992 4.320 0.000 0.000 0.262 90 K C -1.604 174.978 176.600 -0.030 0.000 0.957 90 K CA -0.792 55.479 56.287 -0.027 0.000 0.842 90 K CB 1.516 34.002 32.500 -0.024 0.000 1.099 90 K HN 0.367 nan 8.250 nan 0.000 0.438 91 V N 3.917 123.805 119.914 -0.043 0.000 2.851 91 V HA 0.362 4.482 4.120 0.000 0.000 0.307 91 V C -1.681 174.372 176.094 -0.069 0.000 1.129 91 V CA -0.965 61.309 62.300 -0.043 0.000 0.932 91 V CB 2.088 33.892 31.823 -0.032 0.000 1.024 91 V HN 0.860 nan 8.190 nan 0.000 0.426 92 N N 5.118 123.780 118.700 -0.064 0.000 2.497 92 N HA 0.393 5.133 4.740 0.000 0.000 0.271 92 N C 0.589 176.038 175.510 -0.102 0.000 1.142 92 N CA -0.055 52.943 53.050 -0.087 0.000 0.965 92 N CB 1.616 40.068 38.487 -0.058 0.000 1.077 92 N HN 0.690 nan 8.380 nan 0.000 0.462 93 L N 1.234 122.342 121.223 -0.190 0.000 2.388 93 L HA 0.318 4.658 4.340 0.000 0.000 0.209 93 L C 0.113 176.936 176.870 -0.078 0.000 1.061 93 L CA 0.660 55.331 54.840 -0.281 0.000 0.834 93 L CB 0.168 41.733 42.059 -0.822 0.000 1.029 93 L HN 0.290 nan 8.230 nan 0.000 0.473 94 L N -1.443 119.719 121.223 -0.101 0.000 2.445 94 L HA 0.540 4.880 4.340 0.000 0.000 0.262 94 L C -0.812 176.008 176.870 -0.082 0.000 0.974 94 L CA -0.263 54.566 54.840 -0.019 0.000 0.822 94 L CB 2.265 44.320 42.059 -0.007 0.000 1.339 94 L HN -0.230 nan 8.230 nan 0.000 0.409 95 S N 0.960 116.639 115.700 -0.035 0.000 2.535 95 S HA 0.914 5.384 4.470 0.000 0.000 0.272 95 S C -1.748 172.863 174.600 0.017 0.000 1.149 95 S CA -0.127 58.052 58.200 -0.036 0.000 0.888 95 S CB 1.921 65.109 63.200 -0.021 0.000 1.110 95 S HN 0.873 nan 8.310 nan 0.000 0.463 96 A N 3.289 126.136 122.820 0.046 0.000 2.572 96 A HA 0.909 5.229 4.320 0.000 0.000 0.295 96 A C -1.570 176.066 177.584 0.086 0.000 1.072 96 A CA -0.587 51.500 52.037 0.083 0.000 0.691 96 A CB 1.091 20.169 19.000 0.130 0.000 1.291 96 A HN 0.748 nan 8.150 nan 0.000 0.404 97 I N 0.326 120.931 120.570 0.058 0.000 2.828 97 I HA 0.622 4.792 4.170 0.000 0.000 0.302 97 I C -0.382 175.739 176.117 0.006 0.000 1.101 97 I CA -0.618 60.695 61.300 0.021 0.000 1.031 97 I CB 2.623 40.617 38.000 -0.009 0.000 1.231 97 I HN 0.709 nan 8.210 nan 0.000 0.427 98 K N 2.464 122.837 120.400 -0.045 0.000 2.523 98 K HA 0.597 4.917 4.320 0.000 0.000 0.257 98 K C -1.425 175.073 176.600 -0.169 0.000 0.932 98 K CA -0.513 55.730 56.287 -0.072 0.000 0.812 98 K CB 2.073 34.562 32.500 -0.019 0.000 1.326 98 K HN 0.716 nan 8.250 nan 0.000 0.433 99 S N 3.030 118.617 115.700 -0.189 0.000 2.530 99 S HA 0.388 4.858 4.470 0.000 0.000 0.322 99 S C -1.669 172.703 174.600 -0.379 0.000 1.085 99 S CA -1.120 56.918 58.200 -0.269 0.000 1.096 99 S CB 1.427 64.507 63.200 -0.201 0.000 0.988 99 S HN 0.573 nan 8.310 nan 0.000 0.466 100 P HA 0.104 nan 4.420 nan 0.000 0.217 100 P C -0.183 176.633 177.300 -0.807 0.000 1.154 100 P CA 0.353 62.902 63.100 -0.918 0.000 0.841 100 P CB 0.011 30.693 31.700 -1.696 0.000 0.788 101 c N 0.621 118.782 118.600 -0.732 0.000 2.319 101 c HA 0.372 4.942 4.570 0.000 0.000 0.323 101 c C 1.693 175.444 174.090 -0.566 0.000 1.277 101 c CA -0.234 55.692 56.329 -0.672 0.000 1.517 101 c CB 0.850 42.892 42.510 -0.781 0.000 2.206 101 c HN 0.173 nan 8.230 nan 0.000 0.486 102 Q N 1.230 120.873 119.800 -0.263 0.000 2.163 102 Q HA 0.220 4.560 4.340 0.000 0.000 0.198 102 Q C 1.189 177.246 176.000 0.094 0.000 0.954 102 Q CA 1.316 57.072 55.803 -0.078 0.000 0.851 102 Q CB 0.241 28.942 28.738 -0.060 0.000 0.928 102 Q HN 0.892 nan 8.270 nan 0.000 0.459 103 R N -0.177 120.372 120.500 0.083 0.000 2.733 103 R HA 0.710 5.050 4.340 0.000 0.000 0.272 103 R C -1.466 174.920 176.300 0.142 0.000 1.029 103 R CA -0.105 56.118 56.100 0.205 0.000 0.888 103 R CB 0.739 31.090 30.300 0.085 0.000 1.251 103 R HN 0.164 nan 8.270 nan 0.000 0.464 104 E N 0.322 120.605 120.200 0.139 0.000 4.468 104 E HA 0.089 4.439 4.350 0.000 0.000 0.329 104 E C -0.701 175.955 176.600 0.092 0.000 1.153 104 E CA 0.584 57.043 56.400 0.098 0.000 0.675 104 E CB -0.507 29.251 29.700 0.097 0.000 1.022 104 E HN 1.250 nan 8.360 nan 0.000 0.624 105 T N 0.804 115.380 114.554 0.036 0.000 2.598 105 T HA 0.667 5.017 4.350 0.000 0.000 0.254 105 T C -2.120 172.588 174.700 0.013 0.000 0.889 105 T CA -1.306 60.802 62.100 0.013 0.000 1.091 105 T CB -0.250 68.618 68.868 0.000 0.000 1.437 105 T HN 0.256 nan 8.240 nan 0.000 0.542 106 P HA 0.259 nan 4.420 nan 0.000 0.172 106 P C 0.565 177.870 177.300 0.009 0.000 0.821 106 P CA 2.051 65.154 63.100 0.006 0.000 1.150 106 P CB -1.425 30.276 31.700 0.002 0.000 1.263 107 E N 0.730 120.937 120.200 0.012 0.000 3.911 107 E HA 0.048 4.398 4.350 0.000 0.000 0.227 107 E C 0.923 177.531 176.600 0.015 0.000 1.503 107 E CA 1.534 57.941 56.400 0.013 0.000 2.398 107 E CB -1.486 28.220 29.700 0.009 0.000 2.117 107 E HN 1.298 nan 8.360 nan 0.000 0.454 108 G N -2.338 106.470 108.800 0.013 0.000 2.443 108 G HA2 0.505 4.465 3.960 0.000 0.000 0.209 108 G HA3 0.505 4.465 3.960 0.000 0.000 0.209 108 G C 0.721 175.631 174.900 0.016 0.000 1.176 108 G CA 2.096 47.205 45.100 0.014 0.000 1.074 108 G HN 2.512 nan 8.290 nan 0.000 0.577 109 A N -1.467 121.364 122.820 0.019 0.000 2.452 109 A HA 1.245 5.565 4.320 0.000 0.000 0.285 109 A C 0.487 178.087 177.584 0.026 0.000 1.209 109 A CA 1.526 53.575 52.037 0.020 0.000 0.940 109 A CB 0.736 19.748 19.000 0.020 0.000 1.440 109 A HN 2.740 nan 8.150 nan 0.000 0.480 110 E N -3.565 116.652 120.200 0.029 0.000 1.894 110 E HA 0.658 5.008 4.350 0.000 0.000 0.215 110 E C 0.229 176.856 176.600 0.044 0.000 1.642 110 E CA 0.557 56.980 56.400 0.039 0.000 1.032 110 E CB -0.606 29.116 29.700 0.038 0.000 1.625 110 E HN 2.417 nan 8.360 nan 0.000 0.591 111 A N -0.891 121.964 122.820 0.058 0.000 3.168 111 A HA -0.053 4.267 4.320 0.000 0.000 0.249 111 A C 0.313 177.917 177.584 0.034 0.000 1.280 111 A CA 1.982 54.041 52.037 0.037 0.000 1.128 111 A CB -2.604 16.408 19.000 0.020 0.000 1.160 111 A HN 1.660 nan 8.150 nan 0.000 0.900 112 K N 1.021 121.461 120.400 0.066 0.000 2.258 112 K HA 0.614 4.934 4.320 0.000 0.000 0.284 112 K C -2.333 174.311 176.600 0.075 0.000 1.051 112 K CA -2.253 54.077 56.287 0.072 0.000 0.923 112 K CB 0.345 32.901 32.500 0.094 0.000 1.046 112 K HN 0.339 nan 8.250 nan 0.000 0.474 113 P HA 0.098 nan 4.420 nan 0.000 0.271 113 P C -0.691 176.605 177.300 -0.006 0.000 1.218 113 P CA -0.371 62.642 63.100 -0.146 0.000 0.780 113 P CB 0.405 32.009 31.700 -0.160 0.000 0.901 114 W N 1.683 122.908 121.300 -0.126 0.000 2.950 114 W HA 0.565 5.225 4.660 0.000 0.000 0.340 114 W C -2.145 174.265 176.519 -0.182 0.000 1.139 114 W CA -1.071 56.255 57.345 -0.031 0.000 1.188 114 W CB 0.554 30.009 29.460 -0.008 0.000 1.426 114 W HN 0.275 nan 8.180 nan 0.000 0.531 115 Y N 0.843 121.389 120.300 0.409 0.000 2.499 115 Y HA 0.397 4.947 4.550 0.000 0.000 0.347 115 Y C -0.074 176.064 175.900 0.395 0.000 0.987 115 Y CA -0.891 57.396 58.100 0.312 0.000 1.044 115 Y CB 2.354 40.903 38.460 0.149 0.000 1.245 115 Y HN 0.250 nan 8.280 nan 0.000 0.461 116 E N 3.797 124.333 120.200 0.560 0.000 2.317 116 E HA 0.272 4.622 4.350 0.000 0.000 0.270 116 E C -3.066 173.745 176.600 0.352 0.000 0.899 116 E CA -1.915 54.739 56.400 0.423 0.000 0.814 116 E CB 2.454 32.409 29.700 0.425 0.000 1.296 116 E HN 0.255 nan 8.360 nan 0.000 0.404 117 P HA 0.524 nan 4.420 nan 0.000 0.290 117 P C -0.247 177.151 177.300 0.163 0.000 1.275 117 P CA -0.578 62.613 63.100 0.152 0.000 0.841 117 P CB 1.564 33.348 31.700 0.141 0.000 1.042 118 I N 2.305 122.940 120.570 0.108 0.000 2.533 118 I HA 0.348 4.518 4.170 0.000 0.000 0.290 118 I C -0.908 175.328 176.117 0.199 0.000 1.056 118 I CA -0.962 60.445 61.300 0.179 0.000 1.057 118 I CB 2.215 40.349 38.000 0.222 0.000 1.240 118 I HN 0.332 nan 8.210 nan 0.000 0.423 119 Y N 6.692 127.085 120.300 0.154 0.000 2.393 119 Y HA 0.696 5.246 4.550 0.000 0.000 0.341 119 Y C -1.520 174.504 175.900 0.206 0.000 0.988 119 Y CA -0.726 57.482 58.100 0.179 0.000 1.078 119 Y CB 1.380 39.935 38.460 0.159 0.000 1.203 119 Y HN 0.349 nan 8.280 nan 0.000 0.453 120 L N 4.333 125.410 121.223 -0.242 0.000 2.401 120 L HA 0.886 5.226 4.340 0.000 0.000 0.266 120 L C -0.455 176.345 176.870 -0.118 0.000 0.991 120 L CA -0.733 54.064 54.840 -0.072 0.000 0.818 120 L CB 2.154 44.123 42.059 -0.150 0.000 1.321 120 L HN 0.780 nan 8.230 nan 0.000 0.413 121 G N 0.556 109.449 108.800 0.155 0.000 2.752 121 G HA2 0.670 4.630 3.960 0.000 0.000 0.298 121 G HA3 0.670 4.630 3.960 0.000 0.000 0.298 121 G C -1.228 173.850 174.900 0.297 0.000 1.434 121 G CA 0.033 45.304 45.100 0.285 0.000 1.004 121 G HN 0.877 nan 8.290 nan 0.000 0.560 122 G N -1.008 107.999 108.800 0.346 0.000 2.576 122 G HA2 0.645 4.605 3.960 0.000 0.000 0.290 122 G HA3 0.645 4.605 3.960 0.000 0.000 0.290 122 G C -1.716 173.244 174.900 0.100 0.000 1.442 122 G CA -0.474 44.740 45.100 0.189 0.000 0.792 122 G HN 1.125 nan 8.290 nan 0.000 0.491 123 V N 0.593 120.334 119.914 -0.289 0.000 2.398 123 V HA 0.734 4.854 4.120 0.000 0.000 0.286 123 V C -0.924 174.875 176.094 -0.492 0.000 1.026 123 V CA -0.301 61.892 62.300 -0.178 0.000 0.868 123 V CB 0.579 32.340 31.823 -0.103 0.000 0.982 123 V HN 0.516 nan 8.190 nan 0.000 0.443 124 F N 2.144 122.166 119.950 0.120 0.000 2.588 124 F HA 0.526 5.053 4.527 0.000 0.000 0.310 124 F C -0.038 175.846 175.800 0.140 0.000 1.082 124 F CA -0.912 57.152 58.000 0.108 0.000 0.929 124 F CB 2.092 41.144 39.000 0.088 0.000 1.254 124 F HN 0.344 nan 8.300 nan 0.000 0.455 125 Q N 3.064 123.031 119.800 0.279 0.000 2.314 125 Q HA 0.595 4.935 4.340 0.000 0.000 0.257 125 Q C -1.665 174.460 176.000 0.210 0.000 0.975 125 Q CA 0.160 56.089 55.803 0.210 0.000 0.933 125 Q CB 0.536 29.352 28.738 0.130 0.000 1.195 125 Q HN 0.644 nan 8.270 nan 0.000 0.426 126 L N 2.693 124.059 121.223 0.238 0.000 2.303 126 L HA 0.622 4.962 4.340 0.000 0.000 0.266 126 L C -0.092 176.858 176.870 0.134 0.000 1.011 126 L CA -1.066 53.860 54.840 0.143 0.000 0.818 126 L CB 2.162 44.246 42.059 0.041 0.000 1.326 126 L HN 0.629 nan 8.230 nan 0.000 0.435 127 E N 0.527 120.765 120.200 0.063 0.000 2.235 127 E HA 0.276 4.626 4.350 0.000 0.000 0.265 127 E C -1.008 175.611 176.600 0.032 0.000 0.940 127 E CA -0.989 55.445 56.400 0.056 0.000 0.819 127 E CB 2.337 32.057 29.700 0.033 0.000 1.206 127 E HN 0.297 nan 8.360 nan 0.000 0.409 128 K N 0.635 121.059 120.400 0.041 0.000 2.448 128 K HA 0.040 4.360 4.320 0.000 0.000 0.278 128 K C 0.625 177.221 176.600 -0.006 0.000 1.009 128 K CA 1.230 57.530 56.287 0.022 0.000 0.995 128 K CB 0.124 32.642 32.500 0.031 0.000 0.917 128 K HN 0.749 nan 8.250 nan 0.000 0.481 129 G N 3.028 111.811 108.800 -0.028 0.000 2.234 129 G HA2 -0.217 3.743 3.960 0.000 0.000 0.235 129 G HA3 -0.217 3.743 3.960 0.000 0.000 0.235 129 G C -0.244 174.628 174.900 -0.048 0.000 0.997 129 G CA 0.173 45.254 45.100 -0.032 0.000 0.623 129 G HN 0.740 nan 8.290 nan 0.000 0.514 130 D N 0.924 121.286 120.400 -0.063 0.000 2.449 130 D HA 0.463 5.103 4.640 0.000 0.000 0.236 130 D C 1.007 177.249 176.300 -0.097 0.000 1.149 130 D CA 0.487 54.441 54.000 -0.076 0.000 0.878 130 D CB 0.382 41.126 40.800 -0.093 0.000 1.198 130 D HN 0.463 nan 8.370 nan 0.000 0.446 131 R N 1.133 121.587 120.500 -0.077 0.000 2.562 131 R HA 0.595 4.935 4.340 0.000 0.000 0.298 131 R C -0.707 175.558 176.300 -0.058 0.000 0.961 131 R CA -0.762 55.299 56.100 -0.066 0.000 0.881 131 R CB 1.369 31.649 30.300 -0.033 0.000 1.159 131 R HN 0.267 nan 8.270 nan 0.000 0.450 132 L N 0.969 122.170 121.223 -0.036 0.000 2.341 132 L HA 0.497 4.837 4.340 0.000 0.000 0.278 132 L C -0.229 176.741 176.870 0.166 0.000 1.005 132 L CA -0.569 54.295 54.840 0.040 0.000 0.818 132 L CB 2.156 44.248 42.059 0.054 0.000 1.259 132 L HN 0.489 nan 8.230 nan 0.000 0.418 133 S N 1.679 117.420 115.700 0.069 0.000 2.502 133 S HA 0.813 5.283 4.470 0.000 0.000 0.304 133 S C -0.653 173.794 174.600 -0.255 0.000 1.097 133 S CA -0.480 57.731 58.200 0.018 0.000 1.045 133 S CB 1.591 64.795 63.200 0.007 0.000 1.019 133 S HN 0.641 nan 8.310 nan 0.000 0.481 134 A N 4.321 126.867 122.820 -0.457 0.000 2.273 134 A HA 0.728 5.048 4.320 0.000 0.000 0.315 134 A C -0.580 176.994 177.584 -0.016 0.000 1.256 134 A CA -0.578 51.115 52.037 -0.573 0.000 0.851 134 A CB 0.536 18.782 19.000 -1.256 0.000 1.172 134 A HN 0.805 nan 8.150 nan 0.000 0.508 135 E N 1.524 121.727 120.200 0.006 0.000 2.317 135 E HA 0.618 4.968 4.350 0.000 0.000 0.270 135 E C -0.884 175.808 176.600 0.154 0.000 0.885 135 E CA -0.633 55.813 56.400 0.076 0.000 0.760 135 E CB 2.643 32.358 29.700 0.025 0.000 1.227 135 E HN 0.748 nan 8.360 nan 0.000 0.434 136 I N -0.701 119.954 120.570 0.141 0.000 2.846 136 I HA 0.438 4.608 4.170 0.000 0.000 0.307 136 I C 0.763 176.962 176.117 0.135 0.000 1.053 136 I CA -0.947 60.474 61.300 0.202 0.000 1.050 136 I CB 1.580 39.746 38.000 0.277 0.000 1.239 136 I HN 0.412 nan 8.210 nan 0.000 0.439 137 N N 2.615 121.384 118.700 0.114 0.000 2.250 137 N HA -0.044 4.696 4.740 0.000 0.000 0.181 137 N C 0.282 175.831 175.510 0.065 0.000 1.017 137 N CA 0.890 53.972 53.050 0.053 0.000 0.866 137 N CB -0.025 38.463 38.487 0.002 0.000 0.985 137 N HN 0.559 nan 8.380 nan 0.000 0.429 138 R N 1.270 121.827 120.500 0.096 0.000 2.402 138 R HA 0.299 4.639 4.340 0.000 0.000 0.290 138 R C -1.907 174.544 176.300 0.251 0.000 1.321 138 R CA -1.653 54.539 56.100 0.154 0.000 1.283 138 R CB 1.351 31.733 30.300 0.136 0.000 1.111 138 R HN 0.223 nan 8.270 nan 0.000 0.578 139 P HA -0.140 nan 4.420 nan 0.000 0.225 139 P C 0.349 177.710 177.300 0.103 0.000 1.148 139 P CA 0.977 64.156 63.100 0.133 0.000 0.779 139 P CB 0.346 32.087 31.700 0.068 0.000 0.780 140 D N -1.793 118.669 120.400 0.103 0.000 2.363 140 D HA -0.149 4.491 4.640 0.000 0.000 0.220 140 D C 1.037 177.277 176.300 -0.100 0.000 0.994 140 D CA 0.470 54.462 54.000 -0.012 0.000 0.890 140 D CB -0.915 39.859 40.800 -0.044 0.000 0.906 140 D HN 0.227 nan 8.370 nan 0.000 0.530 141 Y N 0.257 120.572 120.300 0.025 0.000 2.467 141 Y HA 0.331 4.881 4.550 0.000 0.000 0.250 141 Y C 1.020 176.972 175.900 0.085 0.000 1.155 141 Y CA -0.468 57.653 58.100 0.036 0.000 1.249 141 Y CB 0.533 39.052 38.460 0.098 0.000 1.146 141 Y HN -0.151 nan 8.280 nan 0.000 0.524 142 L N 0.774 122.061 121.223 0.107 0.000 2.452 142 L HA 0.117 4.457 4.340 0.000 0.000 0.267 142 L C -0.371 176.270 176.870 -0.382 0.000 1.188 142 L CA 0.146 54.909 54.840 -0.127 0.000 0.821 142 L CB 0.562 42.517 42.059 -0.173 0.000 1.102 142 L HN 0.029 nan 8.230 nan 0.000 0.470 143 D N 1.744 121.932 120.400 -0.355 0.000 2.469 143 D HA 0.292 4.932 4.640 0.000 0.000 0.251 143 D C -0.546 175.602 176.300 -0.253 0.000 1.173 143 D CA -0.389 53.402 54.000 -0.347 0.000 0.882 143 D CB 0.698 41.437 40.800 -0.101 0.000 1.129 143 D HN 0.241 nan 8.370 nan 0.000 0.549 144 F N 1.707 121.649 119.950 -0.015 0.000 2.814 144 F HA 0.506 5.033 4.527 0.000 0.000 0.326 144 F C 1.568 177.380 175.800 0.019 0.000 1.159 144 F CA -0.855 57.147 58.000 0.003 0.000 1.234 144 F CB -0.621 38.367 39.000 -0.020 0.000 1.016 144 F HN 0.283 nan 8.300 nan 0.000 0.510 145 A N 0.156 123.023 122.820 0.077 0.000 2.093 145 A HA 0.240 4.560 4.320 0.000 0.000 0.222 145 A C 1.191 178.845 177.584 0.117 0.000 1.162 145 A CA 2.227 54.313 52.037 0.081 0.000 0.655 145 A CB -0.867 18.150 19.000 0.029 0.000 0.805 145 A HN 0.719 nan 8.150 nan 0.000 0.461 146 E N -3.362 116.920 120.200 0.137 0.000 2.427 146 E HA 0.554 4.904 4.350 0.000 0.000 0.279 146 E C 0.098 176.782 176.600 0.139 0.000 1.120 146 E CA 0.399 56.871 56.400 0.120 0.000 0.869 146 E CB -0.466 29.282 29.700 0.080 0.000 1.393 146 E HN 1.562 nan 8.360 nan 0.000 0.443 147 S N -2.034 113.740 115.700 0.123 0.000 3.245 147 S HA -0.065 4.405 4.470 0.000 0.000 0.631 147 S C 1.103 175.819 174.600 0.193 0.000 2.821 147 S CA 2.159 60.441 58.200 0.136 0.000 3.266 147 S CB -1.306 61.964 63.200 0.116 0.000 0.314 147 S HN 2.285 nan 8.310 nan 0.000 1.621 148 G N 0.409 109.339 108.800 0.216 0.000 3.882 148 G HA2 0.425 4.385 3.960 0.000 0.000 0.283 148 G HA3 0.425 4.385 3.960 0.000 0.000 0.283 148 G C 0.612 175.780 174.900 0.446 0.000 1.283 148 G CA 0.192 45.491 45.100 0.331 0.000 1.402 148 G HN 0.559 nan 8.290 nan 0.000 0.618 149 Q N -0.714 119.280 119.800 0.323 0.000 2.212 149 Q HA 0.086 4.426 4.340 0.000 0.000 0.199 149 Q C 0.188 176.275 176.000 0.145 0.000 0.950 149 Q CA 0.759 56.701 55.803 0.232 0.000 0.863 149 Q CB 0.739 29.575 28.738 0.163 0.000 0.944 149 Q HN 0.337 nan 8.270 nan 0.000 0.465 150 V N 1.237 121.279 119.914 0.214 0.000 2.525 150 V HA 0.388 4.508 4.120 0.000 0.000 0.299 150 V C -1.240 175.069 176.094 0.358 0.000 1.034 150 V CA -0.966 61.412 62.300 0.131 0.000 0.863 150 V CB 0.913 32.835 31.823 0.165 0.000 0.999 150 V HN 0.219 nan 8.190 nan 0.000 0.423 151 Y N 3.389 123.897 120.300 0.346 0.000 2.624 151 Y HA 0.862 5.412 4.550 -0.000 0.000 0.334 151 Y C -1.790 174.044 175.900 -0.110 0.000 1.155 151 Y CA -1.961 56.215 58.100 0.127 0.000 1.046 151 Y CB 1.644 40.114 38.460 0.015 0.000 1.316 151 Y HN 0.473 nan 8.280 nan 0.000 0.457 152 F N 1.377 120.975 119.950 -0.587 0.000 2.588 152 F HA 0.880 5.407 4.527 -0.000 0.000 0.318 152 F C -0.740 174.581 175.800 -0.799 0.000 1.155 152 F CA -1.172 56.322 58.000 -0.843 0.000 0.967 152 F CB 1.868 39.900 39.000 -1.614 0.000 1.236 152 F HN 0.992 nan 8.300 nan 0.000 0.455 153 G N 5.294 113.497 108.800 -0.995 0.000 2.694 153 G HA2 0.750 4.710 3.960 0.000 0.000 0.290 153 G HA3 0.750 4.710 3.960 0.000 0.000 0.290 153 G C -1.819 172.575 174.900 -0.844 0.000 1.386 153 G CA -0.822 43.684 45.100 -0.990 0.000 0.872 153 G HN 1.012 nan 8.290 nan 0.000 0.475 154 I N -1.980 118.371 120.570 -0.365 0.000 2.841 154 I HA 0.863 5.033 4.170 0.000 0.000 0.298 154 I C -1.815 174.388 176.117 0.143 0.000 1.304 154 I CA -1.312 59.947 61.300 -0.068 0.000 1.019 154 I CB 2.566 40.486 38.000 -0.133 0.000 1.282 154 I HN 0.603 nan 8.210 nan 0.000 0.432 155 I N 3.880 124.618 120.570 0.281 0.000 2.610 155 I HA 0.765 4.935 4.170 0.000 0.000 0.289 155 I C -0.383 175.777 176.117 0.072 0.000 1.163 155 I CA -0.326 61.092 61.300 0.196 0.000 1.044 155 I CB 1.879 39.967 38.000 0.145 0.000 1.251 155 I HN 0.939 nan 8.210 nan 0.000 0.424 156 A N 7.779 130.494 122.820 -0.176 0.000 2.450 156 A HA 0.573 4.893 4.320 0.000 0.000 0.255 156 A C -0.407 176.974 177.584 -0.338 0.000 1.096 156 A CA -0.079 51.523 52.037 -0.726 0.000 0.778 156 A CB 0.097 18.656 19.000 -0.734 0.000 1.031 156 A HN 0.754 nan 8.150 nan 0.000 0.494 157 L N 0.000 121.030 121.223 -0.322 0.000 2.949 157 L HA 0.000 4.340 4.340 0.000 0.000 0.249 157 L CA 0.000 54.746 54.840 -0.157 0.000 0.813 157 L CB 0.000 42.003 42.059 -0.094 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502