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 1ouw_1_A DATA FIRST_RESID 3 DATA SEQUENCE VPMDTISGPW GNNGGNFWSF RPVNKINQIV ISYGGGGNNP IALTFSSTKA DATA SEQUENCE DGSKDTITVG GGGPDSITGT EMVNIGTDEY LTGISGTFGI YLDNNVLRSI DATA SEQUENCE TFTTNLKAHG PYGQKVGTPF SSANVXXNEI VGFLGRSGYY VDAIGTYNRH 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.085 176.094 -0.015 0.000 1.182 3 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 3 V CB 0.000 31.813 31.823 -0.016 0.000 1.184 4 P HA 0.685 nan 4.420 nan 0.000 0.272 4 P C -0.714 176.573 177.300 -0.020 0.000 1.223 4 P CA -0.313 62.779 63.100 -0.014 0.000 0.784 4 P CB 0.448 32.139 31.700 -0.014 0.000 0.923 5 M N 0.487 120.079 119.600 -0.013 0.000 2.572 5 M HA 0.277 4.756 4.480 -0.002 0.000 0.299 5 M C -0.660 175.644 176.300 0.006 0.000 1.205 5 M CA -0.993 54.297 55.300 -0.017 0.000 0.876 5 M CB 1.979 34.581 32.600 0.003 0.000 1.728 5 M HN 0.224 nan 8.290 nan 0.000 0.458 6 D N 2.140 122.538 120.400 -0.004 0.000 2.399 6 D HA 0.141 4.779 4.640 -0.002 0.000 0.241 6 D C 0.100 176.485 176.300 0.141 0.000 1.133 6 D CA 0.377 54.407 54.000 0.050 0.000 0.890 6 D CB 0.985 41.800 40.800 0.025 0.000 1.201 6 D HN 0.634 nan 8.370 nan 0.000 0.432 7 T N -0.679 113.934 114.554 0.097 0.000 2.916 7 T HA 0.347 4.696 4.350 -0.002 0.000 0.303 7 T C 0.601 175.333 174.700 0.053 0.000 1.025 7 T CA -0.551 61.591 62.100 0.069 0.000 1.142 7 T CB 0.214 69.107 68.868 0.041 0.000 0.947 7 T HN 0.207 nan 8.240 nan 0.000 0.544 8 I N 2.889 123.445 120.570 -0.024 0.000 2.353 8 I HA 0.282 4.451 4.170 -0.002 0.000 0.293 8 I C 0.491 176.508 176.117 -0.167 0.000 0.992 8 I CA -0.477 60.720 61.300 -0.172 0.000 1.268 8 I CB 1.501 39.364 38.000 -0.228 0.000 1.387 8 I HN 0.680 nan 8.210 nan 0.000 0.478 9 S N 3.741 119.321 115.700 -0.199 0.000 2.509 9 S HA 0.768 5.237 4.470 -0.002 0.000 0.297 9 S C 0.481 174.681 174.600 -0.668 0.000 1.118 9 S CA 0.026 58.087 58.200 -0.230 0.000 1.074 9 S CB 1.739 64.975 63.200 0.060 0.000 1.038 9 S HN 1.095 nan 8.310 nan 0.000 0.498 10 G N 3.809 111.981 108.800 -1.045 0.000 2.552 10 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.265 10 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.265 10 G C -2.918 171.528 174.900 -0.757 0.000 1.234 10 G CA -0.887 43.294 45.100 -1.531 0.000 0.944 10 G HN 0.601 nan 8.290 nan 0.000 0.568 11 P HA 0.273 nan 4.420 nan 0.000 0.269 11 P C -0.061 176.796 177.300 -0.739 0.000 1.215 11 P CA 0.050 62.777 63.100 -0.623 0.000 0.780 11 P CB 0.347 31.843 31.700 -0.341 0.000 0.898 12 W N 1.089 122.250 121.300 -0.233 0.000 2.449 12 W HA 0.535 5.194 4.660 -0.002 0.000 0.331 12 W C 0.847 176.967 176.519 -0.666 0.000 1.119 12 W CA 0.329 57.447 57.345 -0.379 0.000 1.240 12 W CB 1.258 30.430 29.460 -0.479 0.000 1.251 12 W HN 0.768 nan 8.180 nan 0.000 0.576 13 G N 1.947 110.301 108.800 -0.744 0.000 2.358 13 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.198 13 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.198 13 G C -1.011 173.531 174.900 -0.597 0.000 1.220 13 G CA -0.245 44.001 45.100 -1.423 0.000 1.187 13 G HN 0.767 nan 8.290 nan 0.000 0.544 14 N N -0.650 117.811 118.700 -0.398 0.000 3.102 14 N HA 0.555 5.294 4.740 -0.002 0.000 0.299 14 N C 0.463 175.920 175.510 -0.088 0.000 1.482 14 N CA 0.022 52.964 53.050 -0.180 0.000 0.785 14 N CB 0.684 39.105 38.487 -0.109 0.000 1.680 14 N HN 0.753 nan 8.380 nan 0.000 0.594 15 N N -1.503 117.169 118.700 -0.046 0.000 2.322 15 N HA 0.161 4.900 4.740 -0.002 0.000 0.194 15 N C 0.419 175.939 175.510 0.017 0.000 1.126 15 N CA -0.236 52.802 53.050 -0.020 0.000 0.845 15 N CB -0.469 38.001 38.487 -0.028 0.000 0.976 15 N HN 0.655 nan 8.380 nan 0.000 0.475 16 G N -0.698 108.124 108.800 0.037 0.000 2.684 16 G HA2 0.443 4.402 3.960 -0.002 0.000 0.255 16 G HA3 0.443 4.402 3.960 -0.002 0.000 0.255 16 G C 0.696 175.649 174.900 0.089 0.000 1.219 16 G CA 0.198 45.335 45.100 0.061 0.000 0.901 16 G HN 0.533 nan 8.290 nan 0.000 0.548 17 G N -0.030 108.820 108.800 0.084 0.000 2.601 17 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.261 17 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.261 17 G C -0.128 174.844 174.900 0.119 0.000 1.289 17 G CA 0.208 45.373 45.100 0.107 0.000 0.920 17 G HN 0.949 nan 8.290 nan 0.000 0.571 18 N N -1.072 117.727 118.700 0.165 0.000 2.312 18 N HA 0.569 5.308 4.740 -0.002 0.000 0.296 18 N C -0.730 174.940 175.510 0.267 0.000 1.193 18 N CA -0.540 52.623 53.050 0.189 0.000 0.773 18 N CB 1.823 40.406 38.487 0.160 0.000 1.435 18 N HN 0.486 nan 8.380 nan 0.000 0.484 19 F N 2.551 122.558 119.950 0.095 0.000 2.506 19 F HA 0.306 4.832 4.527 -0.002 0.000 0.351 19 F C -0.050 175.867 175.800 0.196 0.000 1.136 19 F CA -0.225 57.804 58.000 0.048 0.000 1.298 19 F CB 0.432 39.430 39.000 -0.003 0.000 1.145 19 F HN 0.357 nan 8.300 nan 0.000 0.593 20 W N 4.047 124.880 121.300 -0.779 0.000 3.083 20 W HA 0.653 5.312 4.660 -0.002 0.000 0.333 20 W C -1.931 174.084 176.519 -0.840 0.000 1.217 20 W CA -1.259 55.724 57.345 -0.603 0.000 1.170 20 W CB 1.097 30.441 29.460 -0.193 0.000 1.437 20 W HN 0.654 nan 8.180 nan 0.000 0.557 21 S N 1.582 117.279 115.700 -0.006 0.000 2.535 21 S HA 0.730 5.199 4.470 -0.002 0.000 0.272 21 S C -2.327 172.565 174.600 0.487 0.000 1.149 21 S CA -0.382 57.910 58.200 0.153 0.000 0.888 21 S CB 1.518 64.773 63.200 0.092 0.000 1.110 21 S HN 0.526 nan 8.310 nan 0.000 0.463 22 F N 4.862 125.022 119.950 0.351 0.000 2.915 22 F HA 0.605 5.131 4.527 -0.001 0.000 0.350 22 F C -0.777 175.127 175.800 0.173 0.000 1.248 22 F CA -0.354 57.795 58.000 0.248 0.000 1.084 22 F CB 1.079 40.259 39.000 0.300 0.000 1.391 22 F HN 0.548 nan 8.300 nan 0.000 0.548 23 R N 7.558 127.848 120.500 -0.349 0.000 2.487 23 R HA 0.446 4.785 4.340 -0.002 0.000 0.288 23 R C -3.049 172.931 176.300 -0.534 0.000 1.394 23 R CA -1.904 53.931 56.100 -0.442 0.000 1.155 23 R CB 0.886 30.853 30.300 -0.556 0.000 1.156 23 R HN 0.420 nan 8.270 nan 0.000 0.553 24 P HA 0.092 nan 4.420 nan 0.000 0.276 24 P C 1.068 178.215 177.300 -0.254 0.000 1.252 24 P CA -0.484 62.329 63.100 -0.479 0.000 0.802 24 P CB 1.112 32.506 31.700 -0.509 0.000 1.035 25 V N -1.559 118.257 119.914 -0.164 0.000 2.427 25 V HA -0.042 4.077 4.120 -0.002 0.000 0.248 25 V C 0.846 176.889 176.094 -0.085 0.000 1.051 25 V CA 1.107 63.340 62.300 -0.112 0.000 1.048 25 V CB -1.088 30.688 31.823 -0.080 0.000 0.666 25 V HN 0.394 nan 8.190 nan 0.000 0.456 26 N N 0.565 119.225 118.700 -0.066 0.000 2.530 26 N HA 0.304 5.043 4.740 -0.002 0.000 0.283 26 N C -0.465 175.030 175.510 -0.026 0.000 1.238 26 N CA -0.660 52.369 53.050 -0.036 0.000 0.971 26 N CB 1.027 39.507 38.487 -0.012 0.000 1.195 26 N HN 0.319 nan 8.380 nan 0.000 0.583 27 K N 0.949 121.352 120.400 0.004 0.000 2.350 27 K HA 0.194 4.513 4.320 -0.002 0.000 0.279 27 K C -0.184 176.458 176.600 0.069 0.000 1.027 27 K CA -0.240 56.066 56.287 0.031 0.000 0.969 27 K CB 0.348 32.877 32.500 0.048 0.000 0.954 27 K HN 0.414 nan 8.250 nan 0.000 0.474 28 I N 5.165 125.797 120.570 0.103 0.000 2.505 28 I HA -0.092 4.077 4.170 -0.002 0.000 0.287 28 I C 1.160 177.359 176.117 0.138 0.000 1.104 28 I CA -0.004 61.403 61.300 0.178 0.000 1.387 28 I CB 0.251 38.418 38.000 0.279 0.000 1.404 28 I HN 0.719 nan 8.210 nan 0.000 0.528 29 N N 6.065 124.828 118.700 0.105 0.000 2.171 29 N HA 0.038 4.777 4.740 -0.002 0.000 0.212 29 N C -0.036 175.482 175.510 0.014 0.000 1.184 29 N CA -0.147 52.938 53.050 0.058 0.000 0.888 29 N CB 0.847 39.364 38.487 0.050 0.000 1.038 29 N HN 0.679 nan 8.380 nan 0.000 0.517 30 Q N 0.408 120.215 119.800 0.012 0.000 2.309 30 Q HA 0.557 4.896 4.340 -0.002 0.000 0.273 30 Q C -1.833 174.101 176.000 -0.110 0.000 1.040 30 Q CA -0.605 55.160 55.803 -0.064 0.000 0.834 30 Q CB 2.169 30.872 28.738 -0.059 0.000 1.345 30 Q HN 0.162 nan 8.270 nan 0.000 0.414 31 I N 2.826 123.247 120.570 -0.248 0.000 2.498 31 I HA 0.465 4.634 4.170 -0.002 0.000 0.290 31 I C -0.839 175.016 176.117 -0.437 0.000 1.032 31 I CA -1.096 59.949 61.300 -0.426 0.000 1.073 31 I CB 2.161 39.752 38.000 -0.683 0.000 1.251 31 I HN 0.294 nan 8.210 nan 0.000 0.426 32 V N 6.776 126.411 119.914 -0.465 0.000 2.417 32 V HA 0.438 4.557 4.120 -0.002 0.000 0.291 32 V C -0.199 175.606 176.094 -0.481 0.000 1.024 32 V CA -0.508 61.551 62.300 -0.403 0.000 0.861 32 V CB 1.752 33.391 31.823 -0.307 0.000 0.985 32 V HN 0.420 nan 8.190 nan 0.000 0.436 33 I N 3.625 123.902 120.570 -0.489 0.000 2.321 33 I HA 0.380 4.548 4.170 -0.002 0.000 0.291 33 I C 0.524 176.283 176.117 -0.597 0.000 0.998 33 I CA 0.535 61.498 61.300 -0.562 0.000 1.227 33 I CB 1.594 39.214 38.000 -0.634 0.000 1.368 33 I HN 0.504 nan 8.210 nan 0.000 0.466 34 S N 5.323 120.710 115.700 -0.521 0.000 2.508 34 S HA 0.599 5.068 4.470 -0.002 0.000 0.284 34 S C -0.816 173.516 174.600 -0.446 0.000 1.192 34 S CA -0.429 57.544 58.200 -0.378 0.000 1.070 34 S CB 0.512 63.571 63.200 -0.234 0.000 1.004 34 S HN 0.281 nan 8.310 nan 0.000 0.493 35 Y N 0.543 120.804 120.300 -0.065 0.000 2.487 35 Y HA 0.714 5.264 4.550 -0.002 0.000 0.337 35 Y C 0.826 176.710 175.900 -0.027 0.000 1.076 35 Y CA -0.649 57.414 58.100 -0.061 0.000 1.115 35 Y CB 1.627 40.056 38.460 -0.053 0.000 1.235 35 Y HN 0.774 nan 8.280 nan 0.000 0.468 36 G N -0.976 107.919 108.800 0.158 0.000 2.714 36 G HA2 0.477 4.436 3.960 -0.002 0.000 0.292 36 G HA3 0.477 4.436 3.960 -0.002 0.000 0.292 36 G C 0.345 175.354 174.900 0.180 0.000 1.308 36 G CA -0.677 44.525 45.100 0.170 0.000 0.964 36 G HN 1.218 nan 8.290 nan 0.000 0.484 37 G N -1.621 107.300 108.800 0.202 0.000 2.159 37 G HA2 0.212 4.171 3.960 -0.002 0.000 0.256 37 G HA3 0.212 4.171 3.960 -0.002 0.000 0.256 37 G C 1.528 176.494 174.900 0.109 0.000 0.977 37 G CA 1.123 46.344 45.100 0.201 0.000 0.652 37 G HN 2.640 nan 8.290 nan 0.000 0.531 38 G N -1.715 107.129 108.800 0.074 0.000 2.168 38 G HA2 0.233 4.192 3.960 -0.002 0.000 0.257 38 G HA3 0.233 4.192 3.960 -0.002 0.000 0.257 38 G C 1.358 176.258 174.900 -0.001 0.000 0.997 38 G CA 1.195 46.314 45.100 0.032 0.000 0.708 38 G HN 2.263 nan 8.290 nan 0.000 0.520 39 G N -1.123 107.671 108.800 -0.011 0.000 3.058 39 G HA2 0.492 4.451 3.960 -0.002 0.000 0.282 39 G HA3 0.492 4.451 3.960 -0.002 0.000 0.282 39 G C -0.068 174.725 174.900 -0.180 0.000 1.248 39 G CA 0.148 45.203 45.100 -0.075 0.000 0.822 39 G HN 0.341 nan 8.290 nan 0.000 0.579 40 N N 1.346 119.917 118.700 -0.216 0.000 2.623 40 N HA 0.093 4.832 4.740 -0.002 0.000 0.263 40 N C -0.632 174.833 175.510 -0.076 0.000 1.218 40 N CA -0.233 52.614 53.050 -0.337 0.000 0.949 40 N CB -0.583 37.771 38.487 -0.221 0.000 1.270 40 N HN 0.299 nan 8.380 nan 0.000 0.507 41 N N 1.725 120.433 118.700 0.014 0.000 2.546 41 N HA 0.260 4.999 4.740 -0.002 0.000 0.238 41 N C -2.761 172.712 175.510 -0.062 0.000 0.984 41 N CA -1.219 51.711 53.050 -0.200 0.000 0.935 41 N CB 1.622 39.685 38.487 -0.706 0.000 1.122 41 N HN 0.169 nan 8.380 nan 0.000 0.510 42 P HA 0.106 nan 4.420 nan 0.000 0.267 42 P C 0.866 178.080 177.300 -0.144 0.000 1.205 42 P CA -0.100 62.896 63.100 -0.173 0.000 0.765 42 P CB 0.709 32.322 31.700 -0.145 0.000 0.828 43 I N 0.288 120.807 120.570 -0.086 0.000 4.312 43 I HA 0.599 4.768 4.170 -0.002 0.000 0.324 43 I C 0.370 176.508 176.117 0.034 0.000 1.298 43 I CA -0.181 61.198 61.300 0.132 0.000 1.231 43 I CB 0.571 38.712 38.000 0.235 0.000 1.152 43 I HN 0.184 nan 8.210 nan 0.000 0.421 44 A N 1.446 124.188 122.820 -0.129 0.000 2.606 44 A HA 0.836 5.155 4.320 -0.002 0.000 0.293 44 A C -1.539 175.850 177.584 -0.325 0.000 1.082 44 A CA -0.488 51.425 52.037 -0.208 0.000 0.685 44 A CB 1.603 20.475 19.000 -0.214 0.000 1.284 44 A HN 0.223 nan 8.150 nan 0.000 0.408 45 L N 0.907 121.874 121.223 -0.428 0.000 2.385 45 L HA 0.644 4.983 4.340 -0.002 0.000 0.273 45 L C -0.566 175.813 176.870 -0.818 0.000 0.990 45 L CA -0.491 53.955 54.840 -0.656 0.000 0.821 45 L CB 2.628 44.242 42.059 -0.742 0.000 1.279 45 L HN 0.714 nan 8.230 nan 0.000 0.412 46 T N 2.524 116.581 114.554 -0.829 0.000 2.786 46 T HA 0.594 4.943 4.350 -0.002 0.000 0.283 46 T C -0.707 173.528 174.700 -0.775 0.000 0.992 46 T CA -0.305 61.383 62.100 -0.688 0.000 0.954 46 T CB 0.499 69.107 68.868 -0.433 0.000 0.934 46 T HN 0.076 nan 8.240 nan 0.000 0.440 47 F N 2.324 122.060 119.950 -0.357 0.000 2.443 47 F HA 0.669 5.196 4.527 -0.001 0.000 0.335 47 F C 0.898 176.594 175.800 -0.174 0.000 1.104 47 F CA -0.777 57.096 58.000 -0.211 0.000 1.013 47 F CB 1.657 40.649 39.000 -0.013 0.000 1.136 47 F HN 0.540 nan 8.300 nan 0.000 0.470 48 S N 0.498 116.307 115.700 0.181 0.000 2.588 48 S HA 0.750 5.219 4.470 -0.002 0.000 0.275 48 S C -1.045 173.699 174.600 0.240 0.000 1.130 48 S CA -0.875 57.438 58.200 0.189 0.000 0.855 48 S CB 1.808 65.032 63.200 0.040 0.000 1.116 48 S HN 0.587 nan 8.310 nan 0.000 0.472 49 S N 1.086 116.929 115.700 0.239 0.000 2.707 49 S HA 0.611 5.080 4.470 -0.002 0.000 0.303 49 S C -0.915 173.745 174.600 0.100 0.000 1.132 49 S CA -0.377 57.916 58.200 0.155 0.000 1.046 49 S CB 0.893 64.175 63.200 0.137 0.000 1.004 49 S HN 0.781 nan 8.310 nan 0.000 0.483 50 T N 5.679 120.272 114.554 0.066 0.000 2.799 50 T HA 0.410 4.759 4.350 -0.002 0.000 0.286 50 T C -0.177 174.544 174.700 0.036 0.000 0.973 50 T CA -0.514 61.612 62.100 0.045 0.000 1.035 50 T CB 0.860 69.746 68.868 0.031 0.000 0.932 50 T HN 0.574 nan 8.240 nan 0.000 0.469 51 K N 1.218 121.635 120.400 0.029 0.000 2.106 51 K HA 0.627 4.946 4.320 -0.002 0.000 0.246 51 K C 1.440 178.050 176.600 0.016 0.000 0.987 51 K CA -0.838 55.461 56.287 0.021 0.000 0.904 51 K CB 0.886 33.397 32.500 0.018 0.000 1.071 51 K HN 0.517 nan 8.250 nan 0.000 0.453 52 A N 1.391 124.218 122.820 0.013 0.000 1.986 52 A HA -0.205 4.114 4.320 -0.002 0.000 0.220 52 A C 1.412 179.002 177.584 0.009 0.000 1.171 52 A CA 2.275 54.318 52.037 0.011 0.000 0.640 52 A CB -0.671 18.334 19.000 0.008 0.000 0.811 52 A HN 0.895 nan 8.150 nan 0.000 0.451 53 D N -2.215 118.190 120.400 0.009 0.000 2.349 53 D HA 0.263 4.902 4.640 -0.002 0.000 0.224 53 D C 1.173 177.479 176.300 0.009 0.000 1.029 53 D CA 1.016 55.021 54.000 0.008 0.000 0.879 53 D CB -0.594 40.210 40.800 0.007 0.000 0.906 53 D HN 0.823 nan 8.370 nan 0.000 0.528 54 G N 0.027 108.834 108.800 0.011 0.000 2.199 54 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.254 54 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.254 54 G C 0.433 175.341 174.900 0.013 0.000 0.982 54 G CA 0.431 45.538 45.100 0.011 0.000 0.632 54 G HN 0.829 nan 8.290 nan 0.000 0.529 55 S N -0.458 115.251 115.700 0.016 0.000 2.603 55 S HA 0.642 5.111 4.470 -0.002 0.000 0.268 55 S C -0.098 174.520 174.600 0.030 0.000 1.317 55 S CA 0.315 58.527 58.200 0.020 0.000 1.012 55 S CB 2.258 65.471 63.200 0.021 0.000 0.926 55 S HN 0.681 nan 8.310 nan 0.000 0.539 56 K N 0.847 121.269 120.400 0.036 0.000 2.507 56 K HA 0.276 4.595 4.320 -0.002 0.000 0.252 56 K C -1.609 175.040 176.600 0.082 0.000 0.943 56 K CA -0.601 55.718 56.287 0.054 0.000 0.808 56 K CB 1.006 33.527 32.500 0.035 0.000 1.142 56 K HN 0.649 nan 8.250 nan 0.000 0.426 57 D N 2.061 122.543 120.400 0.136 0.000 2.302 57 D HA 0.206 4.845 4.640 -0.002 0.000 0.248 57 D C -0.389 176.089 176.300 0.297 0.000 1.094 57 D CA 0.378 54.520 54.000 0.238 0.000 0.897 57 D CB 1.938 42.905 40.800 0.278 0.000 1.200 57 D HN 0.489 nan 8.370 nan 0.000 0.429 58 T N 1.108 115.768 114.554 0.176 0.000 2.942 58 T HA 0.594 4.943 4.350 -0.002 0.000 0.327 58 T C -1.506 172.939 174.700 -0.425 0.000 1.360 58 T CA -0.646 61.364 62.100 -0.150 0.000 1.055 58 T CB 0.962 69.774 68.868 -0.094 0.000 1.261 58 T HN 0.338 nan 8.240 nan 0.000 0.485 59 I N 2.317 122.454 120.570 -0.722 0.000 2.802 59 I HA 0.621 4.790 4.170 -0.002 0.000 0.298 59 I C -1.018 174.834 176.117 -0.441 0.000 1.176 59 I CA -0.461 60.511 61.300 -0.546 0.000 1.025 59 I CB 2.465 40.068 38.000 -0.662 0.000 1.243 59 I HN 0.636 nan 8.210 nan 0.000 0.424 60 T N 6.122 120.464 114.554 -0.353 0.000 2.812 60 T HA 0.570 4.919 4.350 -0.002 0.000 0.282 60 T C -0.887 173.575 174.700 -0.395 0.000 0.990 60 T CA -0.467 61.408 62.100 -0.374 0.000 0.960 60 T CB 1.528 70.226 68.868 -0.283 0.000 0.948 60 T HN 0.431 nan 8.240 nan 0.000 0.438 61 V N 0.302 119.905 119.914 -0.517 0.000 2.735 61 V HA 1.045 5.164 4.120 -0.002 0.000 0.310 61 V C 0.272 176.135 176.094 -0.384 0.000 1.061 61 V CA -0.071 61.870 62.300 -0.598 0.000 0.913 61 V CB 0.782 31.805 31.823 -1.334 0.000 1.005 61 V HN 1.341 nan 8.190 nan 0.000 0.428 62 G N 2.188 110.854 108.800 -0.223 0.000 2.828 62 G HA2 0.379 4.338 3.960 -0.002 0.000 0.463 62 G HA3 0.379 4.338 3.960 -0.002 0.000 0.463 62 G C 0.841 175.658 174.900 -0.138 0.000 1.394 62 G CA 0.227 45.262 45.100 -0.108 0.000 0.862 62 G HN 2.829 nan 8.290 nan 0.000 0.540 63 G N -1.921 106.802 108.800 -0.127 0.000 2.153 63 G HA2 0.141 4.100 3.960 -0.002 0.000 0.252 63 G HA3 0.141 4.100 3.960 -0.002 0.000 0.252 63 G C 1.814 176.593 174.900 -0.202 0.000 0.994 63 G CA 1.377 46.382 45.100 -0.158 0.000 0.698 63 G HN 2.408 nan 8.290 nan 0.000 0.521 64 G N -0.249 108.433 108.800 -0.197 0.000 2.744 64 G HA2 0.471 4.430 3.960 -0.002 0.000 0.211 64 G HA3 0.471 4.430 3.960 -0.002 0.000 0.211 64 G C 0.960 175.605 174.900 -0.425 0.000 1.143 64 G CA 1.115 46.115 45.100 -0.166 0.000 0.788 64 G HN 1.198 nan 8.290 nan 0.000 0.534 65 G N -0.008 108.253 108.800 -0.897 0.000 2.642 65 G HA2 0.519 4.478 3.960 -0.002 0.000 0.291 65 G HA3 0.519 4.478 3.960 -0.002 0.000 0.291 65 G C -1.049 173.465 174.900 -0.643 0.000 1.345 65 G CA -0.647 43.539 45.100 -1.524 0.000 1.043 65 G HN -0.034 nan 8.290 nan 0.000 0.528 66 P HA 0.055 nan 4.420 nan 0.000 0.241 66 P C -0.430 176.796 177.300 -0.123 0.000 1.191 66 P CA 0.054 63.032 63.100 -0.204 0.000 0.771 66 P CB -0.042 31.588 31.700 -0.116 0.000 0.929 67 D N 0.677 121.007 120.400 -0.117 0.000 2.581 67 D HA 0.016 4.655 4.640 -0.002 0.000 0.238 67 D C 0.292 176.590 176.300 -0.002 0.000 1.145 67 D CA 0.849 54.851 54.000 0.003 0.000 0.866 67 D CB -0.036 40.823 40.800 0.099 0.000 1.151 67 D HN -0.008 nan 8.370 nan 0.000 0.500 68 S N 1.558 117.270 115.700 0.020 0.000 2.562 68 S HA 0.160 4.629 4.470 -0.002 0.000 0.281 68 S C 0.618 175.237 174.600 0.031 0.000 1.333 68 S CA -0.568 57.640 58.200 0.013 0.000 1.052 68 S CB 0.379 63.590 63.200 0.017 0.000 0.884 68 S HN 0.302 nan 8.310 nan 0.000 0.506 69 I N 3.216 123.792 120.570 0.010 0.000 2.379 69 I HA 0.073 4.242 4.170 -0.002 0.000 0.290 69 I C 1.484 177.621 176.117 0.034 0.000 1.063 69 I CA -0.099 61.212 61.300 0.019 0.000 1.351 69 I CB 0.775 38.765 38.000 -0.017 0.000 1.410 69 I HN 0.762 nan 8.210 nan 0.000 0.505 70 T N 1.155 115.747 114.554 0.064 0.000 3.069 70 T HA 0.406 4.755 4.350 -0.002 0.000 0.252 70 T C 0.561 175.301 174.700 0.066 0.000 1.053 70 T CA -0.136 61.998 62.100 0.057 0.000 0.964 70 T CB 0.395 69.298 68.868 0.057 0.000 1.005 70 T HN 0.741 nan 8.240 nan 0.000 0.532 71 G N 0.582 109.450 108.800 0.113 0.000 2.489 71 G HA2 0.518 4.477 3.960 -0.002 0.000 0.291 71 G HA3 0.518 4.477 3.960 -0.002 0.000 0.291 71 G C -1.231 173.804 174.900 0.226 0.000 1.487 71 G CA -0.267 44.922 45.100 0.148 0.000 0.795 71 G HN 0.601 nan 8.290 nan 0.000 0.513 72 T N -1.944 112.723 114.554 0.189 0.000 2.900 72 T HA 0.820 5.169 4.350 -0.002 0.000 0.303 72 T C -0.980 173.811 174.700 0.150 0.000 1.142 72 T CA -0.779 61.383 62.100 0.103 0.000 1.007 72 T CB 2.858 71.707 68.868 -0.031 0.000 1.156 72 T HN 0.554 nan 8.240 nan 0.000 0.490 73 E N 0.934 121.173 120.200 0.064 0.000 2.343 73 E HA 0.608 4.957 4.350 -0.002 0.000 0.270 73 E C -1.092 175.406 176.600 -0.169 0.000 0.895 73 E CA -1.003 55.419 56.400 0.036 0.000 0.767 73 E CB 2.679 32.512 29.700 0.221 0.000 1.248 73 E HN 0.578 nan 8.360 nan 0.000 0.440 74 M N 1.757 121.283 119.600 -0.124 0.000 2.395 74 M HA 0.383 4.862 4.480 -0.002 0.000 0.307 74 M C -1.167 175.046 176.300 -0.146 0.000 1.091 74 M CA -1.005 54.190 55.300 -0.174 0.000 0.919 74 M CB 2.359 34.895 32.600 -0.107 0.000 1.662 74 M HN 0.183 nan 8.290 nan 0.000 0.440 75 V N 3.487 123.260 119.914 -0.235 0.000 2.370 75 V HA 0.371 4.490 4.120 -0.002 0.000 0.279 75 V C -0.299 175.677 176.094 -0.196 0.000 1.029 75 V CA -0.791 61.376 62.300 -0.222 0.000 0.870 75 V CB 1.185 32.806 31.823 -0.337 0.000 0.984 75 V HN 0.750 nan 8.190 nan 0.000 0.451 76 N N 5.189 123.808 118.700 -0.136 0.000 2.444 76 N HA 0.507 5.246 4.740 -0.002 0.000 0.262 76 N C -0.682 174.781 175.510 -0.078 0.000 0.974 76 N CA -0.308 52.693 53.050 -0.083 0.000 0.933 76 N CB 2.326 40.795 38.487 -0.030 0.000 1.137 76 N HN 0.553 nan 8.380 nan 0.000 0.498 77 I N 1.302 121.835 120.570 -0.061 0.000 2.352 77 I HA 0.218 4.387 4.170 -0.002 0.000 0.290 77 I C 1.463 177.600 176.117 0.035 0.000 1.036 77 I CA -0.463 60.829 61.300 -0.014 0.000 1.336 77 I CB 0.995 38.999 38.000 0.007 0.000 1.407 77 I HN 0.349 nan 8.210 nan 0.000 0.497 78 G N 3.501 112.336 108.800 0.059 0.000 2.616 78 G HA2 0.168 4.127 3.960 -0.002 0.000 0.268 78 G HA3 0.168 4.127 3.960 -0.002 0.000 0.268 78 G C 0.867 175.809 174.900 0.069 0.000 1.213 78 G CA -0.323 44.813 45.100 0.061 0.000 0.926 78 G HN 0.643 nan 8.290 nan 0.000 0.523 79 T N 0.298 114.888 114.554 0.060 0.000 2.665 79 T HA -0.131 4.218 4.350 -0.002 0.000 0.268 79 T C 1.275 176.027 174.700 0.085 0.000 1.035 79 T CA 1.781 63.919 62.100 0.063 0.000 1.151 79 T CB -0.132 68.766 68.868 0.049 0.000 0.862 79 T HN 0.443 nan 8.240 nan 0.000 0.438 80 D N 0.970 121.423 120.400 0.088 0.000 2.358 80 D HA 0.177 4.816 4.640 -0.002 0.000 0.224 80 D C 0.394 176.781 176.300 0.145 0.000 1.123 80 D CA 0.108 54.177 54.000 0.115 0.000 0.833 80 D CB 0.124 40.976 40.800 0.086 0.000 0.946 80 D HN 0.535 nan 8.370 nan 0.000 0.505 81 E N 0.641 120.921 120.200 0.134 0.000 2.195 81 E HA 0.395 4.744 4.350 -0.002 0.000 0.271 81 E C -1.235 175.475 176.600 0.183 0.000 0.923 81 E CA -0.843 55.611 56.400 0.089 0.000 0.790 81 E CB 1.247 30.994 29.700 0.079 0.000 1.155 81 E HN 0.017 nan 8.360 nan 0.000 0.402 82 Y N 0.820 121.167 120.300 0.079 0.000 2.552 82 Y HA 0.418 4.967 4.550 -0.001 0.000 0.337 82 Y C -1.373 174.588 175.900 0.102 0.000 1.094 82 Y CA -1.371 56.774 58.100 0.075 0.000 1.028 82 Y CB 0.525 39.014 38.460 0.048 0.000 1.321 82 Y HN 0.319 nan 8.280 nan 0.000 0.456 83 L N 2.597 123.976 121.223 0.260 0.000 2.490 83 L HA 0.214 4.552 4.340 -0.002 0.000 0.274 83 L C 0.959 177.972 176.870 0.238 0.000 1.201 83 L CA 0.972 55.955 54.840 0.240 0.000 0.869 83 L CB 0.920 43.154 42.059 0.291 0.000 1.123 83 L HN 1.083 nan 8.230 nan 0.000 0.484 84 T N -1.910 112.745 114.554 0.168 0.000 2.966 84 T HA 0.369 4.718 4.350 -0.002 0.000 0.254 84 T C 0.480 175.265 174.700 0.142 0.000 0.961 84 T CA 0.253 62.438 62.100 0.143 0.000 0.915 84 T CB 0.736 69.639 68.868 0.058 0.000 1.186 84 T HN 0.685 nan 8.240 nan 0.000 0.505 85 G N 1.334 110.237 108.800 0.172 0.000 2.677 85 G HA2 0.669 4.628 3.960 -0.002 0.000 0.291 85 G HA3 0.669 4.628 3.960 -0.002 0.000 0.291 85 G C -1.696 173.329 174.900 0.209 0.000 1.435 85 G CA -1.026 44.170 45.100 0.160 0.000 0.826 85 G HN 0.728 nan 8.290 nan 0.000 0.491 86 I N -1.551 119.119 120.570 0.165 0.000 2.934 86 I HA 0.943 5.112 4.170 -0.002 0.000 0.306 86 I C -0.230 175.789 176.117 -0.163 0.000 1.110 86 I CA -1.060 60.288 61.300 0.081 0.000 1.019 86 I CB 2.541 40.717 38.000 0.294 0.000 1.227 86 I HN 0.781 nan 8.210 nan 0.000 0.434 87 S N 1.841 117.303 115.700 -0.397 0.000 2.615 87 S HA 1.029 5.498 4.470 -0.002 0.000 0.269 87 S C -0.462 173.492 174.600 -1.076 0.000 1.161 87 S CA -0.161 57.517 58.200 -0.870 0.000 0.817 87 S CB 1.502 64.372 63.200 -0.549 0.000 1.131 87 S HN 1.760 nan 8.310 nan 0.000 0.467 88 G N 0.037 107.977 108.800 -1.433 0.000 2.360 88 G HA2 0.584 4.543 3.960 -0.002 0.000 0.276 88 G HA3 0.584 4.543 3.960 -0.002 0.000 0.276 88 G C -0.920 173.703 174.900 -0.462 0.000 1.256 88 G CA 0.179 44.817 45.100 -0.770 0.000 0.890 88 G HN 1.892 nan 8.290 nan 0.000 0.486 89 T N -2.272 112.233 114.554 -0.082 0.000 2.900 89 T HA 0.761 5.110 4.350 -0.002 0.000 0.303 89 T C -1.551 173.128 174.700 -0.035 0.000 1.142 89 T CA -0.667 61.483 62.100 0.083 0.000 1.007 89 T CB 2.156 71.031 68.868 0.012 0.000 1.156 89 T HN 0.621 nan 8.240 nan 0.000 0.490 90 F N 0.308 120.390 119.950 0.220 0.000 2.495 90 F HA 0.831 5.357 4.527 -0.002 0.000 0.327 90 F C 0.909 176.775 175.800 0.111 0.000 1.103 90 F CA 0.110 58.204 58.000 0.157 0.000 0.949 90 F CB 2.495 41.579 39.000 0.140 0.000 1.142 90 F HN 1.232 nan 8.300 nan 0.000 0.457 91 G N 2.202 111.146 108.800 0.240 0.000 2.489 91 G HA2 0.455 4.414 3.960 -0.002 0.000 0.305 91 G HA3 0.455 4.414 3.960 -0.002 0.000 0.305 91 G C -1.762 173.224 174.900 0.144 0.000 1.311 91 G CA -0.920 44.279 45.100 0.165 0.000 0.813 91 G HN 0.480 nan 8.290 nan 0.000 0.480 92 I N 0.766 121.403 120.570 0.112 0.000 2.416 92 I HA 0.376 4.545 4.170 -0.002 0.000 0.288 92 I C -0.939 175.256 176.117 0.130 0.000 1.051 92 I CA -0.392 60.969 61.300 0.101 0.000 1.375 92 I CB 1.109 39.149 38.000 0.068 0.000 1.407 92 I HN 0.447 nan 8.210 nan 0.000 0.516 93 Y N 6.999 127.263 120.300 -0.061 0.000 2.329 93 Y HA 0.430 4.979 4.550 -0.002 0.000 0.328 93 Y C 0.104 175.920 175.900 -0.141 0.000 0.992 93 Y CA -1.353 56.667 58.100 -0.133 0.000 1.151 93 Y CB 0.953 39.259 38.460 -0.257 0.000 1.150 93 Y HN 0.475 nan 8.280 nan 0.000 0.450 94 L N 6.680 127.586 121.223 -0.529 0.000 3.678 94 L HA -0.365 3.974 4.340 -0.002 0.000 0.425 94 L C -0.230 176.550 176.870 -0.150 0.000 1.240 94 L CA 1.095 55.688 54.840 -0.410 0.000 0.876 94 L CB -1.208 40.496 42.059 -0.591 0.000 1.766 94 L HN 0.814 nan 8.230 nan 0.000 0.917 95 D N -1.410 118.943 120.400 -0.078 0.000 3.076 95 D HA -0.172 4.466 4.640 -0.002 0.000 0.218 95 D C 0.352 176.669 176.300 0.028 0.000 1.156 95 D CA 1.331 55.324 54.000 -0.011 0.000 0.921 95 D CB -0.757 40.040 40.800 -0.006 0.000 1.113 95 D HN 0.695 nan 8.370 nan 0.000 0.418 96 N N 0.794 119.520 118.700 0.043 0.000 2.362 96 N HA 0.153 4.892 4.740 -0.002 0.000 0.298 96 N C -0.425 175.161 175.510 0.127 0.000 1.048 96 N CA -0.496 52.621 53.050 0.112 0.000 0.858 96 N CB 1.236 39.853 38.487 0.217 0.000 1.218 96 N HN -0.029 nan 8.380 nan 0.000 0.488 97 N N 2.403 121.189 118.700 0.144 0.000 2.415 97 N HA 0.209 4.948 4.740 -0.002 0.000 0.246 97 N C -0.698 174.970 175.510 0.264 0.000 1.078 97 N CA -0.068 53.088 53.050 0.176 0.000 0.942 97 N CB 0.452 39.023 38.487 0.140 0.000 1.140 97 N HN 0.365 nan 8.380 nan 0.000 0.501 98 V N 1.031 121.130 119.914 0.309 0.000 3.182 98 V HA 0.528 4.647 4.120 -0.002 0.000 0.308 98 V C -0.225 176.033 176.094 0.272 0.000 1.240 98 V CA -1.288 61.238 62.300 0.377 0.000 1.063 98 V CB 1.388 33.386 31.823 0.292 0.000 1.076 98 V HN 0.293 nan 8.190 nan 0.000 0.446 99 L N 2.264 123.526 121.223 0.064 0.000 2.513 99 L HA 0.413 4.752 4.340 -0.002 0.000 0.272 99 L C 1.231 177.976 176.870 -0.208 0.000 1.187 99 L CA 0.740 55.302 54.840 -0.464 0.000 0.895 99 L CB 0.228 42.115 42.059 -0.287 0.000 1.147 99 L HN 0.732 nan 8.230 nan 0.000 0.483 100 R N 2.062 122.434 120.500 -0.214 0.000 2.250 100 R HA 0.294 4.633 4.340 -0.002 0.000 0.194 100 R C -0.075 176.173 176.300 -0.088 0.000 0.927 100 R CA 0.747 56.779 56.100 -0.113 0.000 1.052 100 R CB -0.065 30.205 30.300 -0.050 0.000 1.055 100 R HN 0.784 nan 8.270 nan 0.000 0.537 101 S N -0.574 115.063 115.700 -0.106 0.000 2.550 101 S HA 0.671 5.140 4.470 -0.002 0.000 0.270 101 S C -0.759 173.781 174.600 -0.099 0.000 1.145 101 S CA -0.842 57.317 58.200 -0.068 0.000 0.852 101 S CB 2.213 65.366 63.200 -0.078 0.000 1.119 101 S HN 0.109 nan 8.310 nan 0.000 0.465 102 I N 0.770 121.294 120.570 -0.076 0.000 2.775 102 I HA 0.631 4.800 4.170 -0.002 0.000 0.295 102 I C -1.590 174.411 176.117 -0.194 0.000 1.287 102 I CA -0.099 61.093 61.300 -0.181 0.000 1.029 102 I CB 2.339 40.225 38.000 -0.191 0.000 1.282 102 I HN 0.842 nan 8.210 nan 0.000 0.426 103 T N 6.383 120.737 114.554 -0.333 0.000 2.841 103 T HA 0.566 4.915 4.350 -0.002 0.000 0.283 103 T C -1.127 173.397 174.700 -0.294 0.000 1.000 103 T CA -0.145 61.827 62.100 -0.212 0.000 0.977 103 T CB 0.887 69.645 68.868 -0.183 0.000 0.979 103 T HN 0.221 nan 8.240 nan 0.000 0.446 104 F N 2.053 122.153 119.950 0.251 0.000 2.375 104 F HA 0.400 4.925 4.527 -0.002 0.000 0.361 104 F C 0.977 176.931 175.800 0.257 0.000 1.117 104 F CA -0.733 57.432 58.000 0.276 0.000 1.037 104 F CB 1.279 40.459 39.000 0.301 0.000 1.192 104 F HN 0.351 nan 8.300 nan 0.000 0.452 105 T N 1.941 116.681 114.554 0.311 0.000 2.837 105 T HA 0.526 4.875 4.350 -0.002 0.000 0.285 105 T C 0.335 175.157 174.700 0.203 0.000 0.984 105 T CA -0.593 61.629 62.100 0.203 0.000 1.049 105 T CB 1.219 70.140 68.868 0.087 0.000 0.947 105 T HN 0.670 nan 8.240 nan 0.000 0.472 106 T N -0.458 114.184 114.554 0.147 0.000 2.905 106 T HA 0.333 4.682 4.350 -0.002 0.000 0.283 106 T C 1.436 176.065 174.700 -0.119 0.000 1.031 106 T CA -0.923 61.194 62.100 0.027 0.000 1.002 106 T CB 0.852 69.770 68.868 0.083 0.000 1.200 106 T HN 0.443 nan 8.240 nan 0.000 0.560 107 N N 0.437 118.919 118.700 -0.364 0.000 2.430 107 N HA -0.088 4.651 4.740 -0.002 0.000 0.186 107 N C 1.444 176.851 175.510 -0.172 0.000 1.032 107 N CA 1.119 53.949 53.050 -0.366 0.000 0.893 107 N CB -0.611 37.440 38.487 -0.728 0.000 0.957 107 N HN 0.693 nan 8.380 nan 0.000 0.442 108 L N -1.109 120.045 121.223 -0.114 0.000 2.388 108 L HA 0.238 4.577 4.340 -0.002 0.000 0.209 108 L C 0.717 177.552 176.870 -0.058 0.000 1.061 108 L CA 0.321 55.127 54.840 -0.057 0.000 0.834 108 L CB -0.026 42.021 42.059 -0.020 0.000 1.029 108 L HN 0.255 nan 8.230 nan 0.000 0.473 109 K N -0.616 119.746 120.400 -0.062 0.000 2.711 109 K HA 0.575 4.894 4.320 -0.002 0.000 0.294 109 K C -1.590 174.943 176.600 -0.112 0.000 1.037 109 K CA -0.734 55.482 56.287 -0.119 0.000 0.858 109 K CB 1.593 33.969 32.500 -0.207 0.000 1.521 109 K HN -0.189 nan 8.250 nan 0.000 0.386 110 A N 1.532 124.278 122.820 -0.124 0.000 2.328 110 A HA 0.465 4.784 4.320 -0.002 0.000 0.284 110 A C -1.210 176.284 177.584 -0.151 0.000 1.160 110 A CA -0.349 51.649 52.037 -0.065 0.000 0.818 110 A CB -0.292 18.669 19.000 -0.066 0.000 1.087 110 A HN 0.632 nan 8.150 nan 0.000 0.504 111 H N 0.528 119.661 119.070 0.105 0.000 2.481 111 H HA 0.624 5.179 4.556 -0.002 0.000 0.333 111 H C 0.794 176.136 175.328 0.025 0.000 1.066 111 H CA 1.007 57.148 56.048 0.154 0.000 1.209 111 H CB 1.546 31.512 29.762 0.340 0.000 1.445 111 H HN 1.334 nan 8.280 nan 0.000 0.488 112 G N 2.902 111.526 108.800 -0.294 0.000 2.280 112 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.277 112 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.277 112 G C -2.493 172.128 174.900 -0.464 0.000 1.288 112 G CA -1.115 43.435 45.100 -0.916 0.000 1.075 112 G HN 0.613 nan 8.290 nan 0.000 0.480 113 P HA 0.483 nan 4.420 nan 0.000 0.275 113 P C -1.377 175.644 177.300 -0.465 0.000 1.228 113 P CA 0.013 62.886 63.100 -0.380 0.000 0.786 113 P CB 0.270 31.845 31.700 -0.208 0.000 0.927 114 Y N 1.175 121.507 120.300 0.053 0.000 2.434 114 Y HA 0.533 5.082 4.550 -0.002 0.000 0.341 114 Y C 1.372 177.349 175.900 0.129 0.000 0.965 114 Y CA 0.299 58.490 58.100 0.151 0.000 1.205 114 Y CB 0.914 39.473 38.460 0.165 0.000 1.121 114 Y HN 0.862 nan 8.280 nan 0.000 0.507 115 G N 2.548 111.488 108.800 0.232 0.000 2.612 115 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.686 115 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.686 115 G C -1.418 173.477 174.900 -0.008 0.000 1.274 115 G CA -1.276 43.885 45.100 0.103 0.000 0.849 115 G HN 0.509 nan 8.290 nan 0.000 0.595 116 Q N -0.567 119.215 119.800 -0.030 0.000 2.227 116 Q HA 0.574 4.913 4.340 -0.002 0.000 0.245 116 Q C 0.278 176.251 176.000 -0.046 0.000 0.926 116 Q CA -0.723 55.054 55.803 -0.044 0.000 0.895 116 Q CB 1.466 30.181 28.738 -0.038 0.000 1.230 116 Q HN 0.557 nan 8.270 nan 0.000 0.450 117 K N 1.949 122.319 120.400 -0.050 0.000 2.083 117 K HA 0.166 4.485 4.320 -0.002 0.000 0.246 117 K C -1.129 175.455 176.600 -0.027 0.000 1.160 117 K CA -0.182 56.075 56.287 -0.049 0.000 1.060 117 K CB -0.468 31.998 32.500 -0.056 0.000 1.417 117 K HN 0.458 nan 8.250 nan 0.000 0.329 118 V N 0.127 120.031 119.914 -0.015 0.000 2.925 118 V HA 0.961 5.080 4.120 -0.002 0.000 0.311 118 V C 0.226 176.336 176.094 0.027 0.000 1.104 118 V CA -0.043 62.261 62.300 0.007 0.000 0.954 118 V CB 1.162 32.992 31.823 0.012 0.000 1.022 118 V HN 0.763 nan 8.190 nan 0.000 0.427 119 G N 2.580 111.408 108.800 0.046 0.000 2.545 119 G HA2 0.005 3.964 3.960 -0.002 0.000 0.216 119 G HA3 0.005 3.964 3.960 -0.002 0.000 0.216 119 G C -0.209 174.746 174.900 0.092 0.000 1.314 119 G CA -0.225 44.925 45.100 0.082 0.000 0.906 119 G HN 1.511 nan 8.290 nan 0.000 0.563 120 T N 4.407 119.051 114.554 0.149 0.000 2.767 120 T HA 0.625 4.974 4.350 -0.002 0.000 0.288 120 T C -1.980 172.841 174.700 0.201 0.000 0.963 120 T CA -0.298 61.896 62.100 0.158 0.000 1.019 120 T CB 1.816 70.792 68.868 0.181 0.000 0.923 120 T HN 0.607 nan 8.240 nan 0.000 0.468 121 P HA 0.405 nan 4.420 nan 0.000 0.277 121 P C -1.021 176.375 177.300 0.161 0.000 1.240 121 P CA -0.510 62.630 63.100 0.066 0.000 0.798 121 P CB 0.548 32.229 31.700 -0.032 0.000 0.979 122 F N -1.454 118.466 119.950 -0.050 0.000 2.613 122 F HA 0.814 5.340 4.527 -0.002 0.000 0.314 122 F C -1.010 174.571 175.800 -0.365 0.000 1.075 122 F CA -1.175 56.699 58.000 -0.210 0.000 0.945 122 F CB 1.641 40.528 39.000 -0.189 0.000 1.310 122 F HN 0.319 nan 8.300 nan 0.000 0.467 123 S N 1.058 116.447 115.700 -0.517 0.000 2.543 123 S HA 0.581 5.050 4.470 -0.002 0.000 0.271 123 S C -0.819 173.415 174.600 -0.610 0.000 1.148 123 S CA -0.277 57.583 58.200 -0.566 0.000 0.914 123 S CB 1.210 64.204 63.200 -0.342 0.000 1.096 123 S HN 1.331 nan 8.310 nan 0.000 0.471 124 S N 3.104 118.487 115.700 -0.528 0.000 2.608 124 S HA 0.699 5.168 4.470 -0.002 0.000 0.261 124 S C 0.326 174.921 174.600 -0.008 0.000 1.314 124 S CA -0.218 57.888 58.200 -0.158 0.000 0.992 124 S CB 0.718 63.985 63.200 0.112 0.000 0.935 124 S HN 1.330 nan 8.310 nan 0.000 0.564 125 A N 1.013 123.899 122.820 0.110 0.000 2.269 125 A HA 0.591 4.910 4.320 -0.002 0.000 0.302 125 A C 0.564 178.191 177.584 0.071 0.000 1.266 125 A CA -0.226 51.858 52.037 0.078 0.000 0.894 125 A CB -1.241 17.820 19.000 0.101 0.000 1.147 125 A HN 1.279 nan 8.150 nan 0.000 0.537 126 N N 1.339 120.063 118.700 0.040 0.000 2.411 126 N HA 0.562 5.301 4.740 -0.002 0.000 0.259 126 N C -0.226 175.308 175.510 0.038 0.000 1.103 126 N CA 0.395 53.469 53.050 0.040 0.000 0.954 126 N CB 0.795 39.294 38.487 0.019 0.000 1.085 126 N HN 1.621 nan 8.380 nan 0.000 0.485 131 E N 3.517 123.718 120.200 0.001 0.000 2.234 131 E HA 0.401 4.750 4.350 -0.002 0.000 0.266 131 E C -0.710 175.923 176.600 0.054 0.000 0.877 131 E CA -0.633 55.819 56.400 0.087 0.000 0.758 131 E CB 1.515 31.158 29.700 -0.095 0.000 1.170 131 E HN 0.460 nan 8.360 nan 0.000 0.415 132 I N 5.112 125.733 120.570 0.084 0.000 2.452 132 I HA 0.025 4.194 4.170 -0.002 0.000 0.287 132 I C 1.018 177.095 176.117 -0.066 0.000 1.079 132 I CA -0.098 61.185 61.300 -0.028 0.000 1.387 132 I CB 0.990 38.951 38.000 -0.065 0.000 1.404 132 I HN 0.509 nan 8.210 nan 0.000 0.522 133 V N 2.601 122.456 119.914 -0.098 0.000 3.528 133 V HA 0.644 4.763 4.120 -0.002 0.000 0.294 133 V C 0.554 176.566 176.094 -0.137 0.000 1.404 133 V CA 0.198 62.442 62.300 -0.093 0.000 1.065 133 V CB -0.190 31.588 31.823 -0.076 0.000 0.904 133 V HN 0.848 nan 8.190 nan 0.000 0.435 134 G N -0.439 108.237 108.800 -0.207 0.000 2.441 134 G HA2 0.594 4.553 3.960 -0.002 0.000 0.294 134 G HA3 0.594 4.553 3.960 -0.002 0.000 0.294 134 G C -1.968 172.726 174.900 -0.344 0.000 1.393 134 G CA -0.647 44.379 45.100 -0.124 0.000 0.796 134 G HN 0.059 nan 8.290 nan 0.000 0.494 135 F N -0.305 119.765 119.950 0.201 0.000 2.603 135 F HA 0.851 5.378 4.527 -0.001 0.000 0.317 135 F C 0.299 176.126 175.800 0.045 0.000 1.066 135 F CA -0.824 57.221 58.000 0.075 0.000 0.941 135 F CB 2.459 41.435 39.000 -0.040 0.000 1.291 135 F HN 0.613 nan 8.300 nan 0.000 0.472 136 L N -0.271 120.795 121.223 -0.261 0.000 2.491 136 L HA 1.143 5.482 4.340 -0.002 0.000 0.254 136 L C -0.565 175.445 176.870 -1.432 0.000 1.048 136 L CA -0.670 53.632 54.840 -0.897 0.000 0.855 136 L CB 2.174 43.944 42.059 -0.482 0.000 1.466 136 L HN 0.830 nan 8.230 nan 0.000 0.409 137 G N 0.306 108.020 108.800 -1.809 0.000 2.360 137 G HA2 0.422 4.381 3.960 -0.002 0.000 0.276 137 G HA3 0.422 4.381 3.960 -0.002 0.000 0.276 137 G C -1.954 172.425 174.900 -0.867 0.000 1.256 137 G CA -1.007 43.407 45.100 -1.144 0.000 0.890 137 G HN 0.729 nan 8.290 nan 0.000 0.486 138 R N -0.628 119.792 120.500 -0.133 0.000 2.795 138 R HA 0.814 5.153 4.340 -0.002 0.000 0.275 138 R C -0.786 175.834 176.300 0.534 0.000 0.981 138 R CA -0.351 55.873 56.100 0.206 0.000 0.917 138 R CB 2.237 32.628 30.300 0.152 0.000 1.202 138 R HN 1.107 nan 8.270 nan 0.000 0.469 139 S N -0.733 115.246 115.700 0.465 0.000 2.587 139 S HA 0.803 5.272 4.470 -0.002 0.000 0.269 139 S C -0.458 174.260 174.600 0.198 0.000 1.154 139 S CA -0.237 58.157 58.200 0.324 0.000 0.824 139 S CB 2.181 65.502 63.200 0.201 0.000 1.118 139 S HN 0.776 nan 8.310 nan 0.000 0.462 140 G N -0.099 108.783 108.800 0.137 0.000 3.551 140 G HA2 0.345 4.304 3.960 -0.002 0.000 0.174 140 G HA3 0.345 4.304 3.960 -0.002 0.000 0.174 140 G C -0.207 174.755 174.900 0.104 0.000 1.280 140 G CA -0.164 44.999 45.100 0.104 0.000 1.236 140 G HN 0.553 nan 8.290 nan 0.000 0.731 141 Y N 0.435 120.570 120.300 -0.276 0.000 2.274 141 Y HA 0.248 4.797 4.550 -0.002 0.000 0.290 141 Y C 0.839 176.219 175.900 -0.867 0.000 1.145 141 Y CA 0.057 57.770 58.100 -0.645 0.000 1.203 141 Y CB -0.373 37.526 38.460 -0.934 0.000 0.984 141 Y HN 0.211 nan 8.280 nan 0.000 0.533 142 Y N -3.172 117.273 120.300 0.241 0.000 2.857 142 Y HA 0.540 5.089 4.550 -0.002 0.000 0.318 142 Y C -0.469 175.525 175.900 0.156 0.000 1.313 142 Y CA -2.434 55.770 58.100 0.173 0.000 1.117 142 Y CB 0.411 39.004 38.460 0.222 0.000 1.344 142 Y HN -0.558 nan 8.280 nan 0.000 0.525 143 V N 2.266 122.382 119.914 0.337 0.000 2.348 143 V HA 0.166 4.285 4.120 -0.002 0.000 0.270 143 V C -0.096 176.255 176.094 0.429 0.000 1.037 143 V CA -0.326 62.170 62.300 0.326 0.000 0.872 143 V CB 0.854 32.830 31.823 0.255 0.000 1.002 143 V HN 0.825 nan 8.190 nan 0.000 0.464 144 D N 3.512 124.164 120.400 0.420 0.000 2.271 144 D HA 0.271 4.910 4.640 -0.002 0.000 0.206 144 D C 0.631 177.123 176.300 0.319 0.000 0.967 144 D CA 0.992 55.212 54.000 0.366 0.000 0.867 144 D CB 1.120 42.061 40.800 0.235 0.000 0.960 144 D HN 0.644 nan 8.370 nan 0.000 0.509 145 A N 0.478 123.504 122.820 0.343 0.000 2.604 145 A HA 0.653 4.972 4.320 -0.002 0.000 0.295 145 A C -1.669 176.088 177.584 0.287 0.000 1.067 145 A CA -0.566 51.571 52.037 0.167 0.000 0.683 145 A CB 1.854 20.819 19.000 -0.058 0.000 1.281 145 A HN 0.091 nan 8.150 nan 0.000 0.407 146 I N 0.649 121.366 120.570 0.245 0.000 2.692 146 I HA 0.735 4.904 4.170 -0.002 0.000 0.293 146 I C -0.005 176.222 176.117 0.185 0.000 1.200 146 I CA -0.065 61.398 61.300 0.271 0.000 1.036 146 I CB 2.199 40.515 38.000 0.527 0.000 1.258 146 I HN 1.113 nan 8.210 nan 0.000 0.421 147 G N 3.071 111.905 108.800 0.057 0.000 2.921 147 G HA2 0.739 4.698 3.960 -0.002 0.000 0.291 147 G HA3 0.739 4.698 3.960 -0.002 0.000 0.291 147 G C -1.253 173.678 174.900 0.052 0.000 1.370 147 G CA -0.293 44.784 45.100 -0.038 0.000 0.847 147 G HN 0.610 nan 8.290 nan 0.000 0.532 148 T N -2.565 111.931 114.554 -0.095 0.000 2.907 148 T HA 0.679 5.028 4.350 -0.002 0.000 0.292 148 T C -1.454 173.034 174.700 -0.354 0.000 1.043 148 T CA -0.641 61.359 62.100 -0.167 0.000 1.003 148 T CB 1.829 70.706 68.868 0.015 0.000 1.084 148 T HN 0.349 nan 8.240 nan 0.000 0.483 149 Y N 1.018 121.221 120.300 -0.162 0.000 2.361 149 Y HA 0.566 5.115 4.550 -0.002 0.000 0.332 149 Y C 0.812 176.645 175.900 -0.111 0.000 1.101 149 Y CA -0.845 57.184 58.100 -0.118 0.000 1.137 149 Y CB 1.523 39.909 38.460 -0.124 0.000 1.207 149 Y HN 0.619 nan 8.280 nan 0.000 0.463 150 N N 2.923 121.681 118.700 0.097 0.000 2.225 150 N HA 0.538 5.277 4.740 -0.002 0.000 0.298 150 N C -1.422 174.114 175.510 0.042 0.000 1.076 150 N CA -0.895 52.184 53.050 0.048 0.000 0.792 150 N CB 3.064 41.580 38.487 0.049 0.000 1.498 150 N HN 0.593 nan 8.380 nan 0.000 0.474 151 R N 0.910 121.422 120.500 0.020 0.000 2.604 151 R HA 0.200 4.539 4.340 -0.002 0.000 0.270 151 R C -0.861 175.452 176.300 0.021 0.000 1.052 151 R CA -0.508 55.606 56.100 0.023 0.000 0.902 151 R CB 1.602 31.898 30.300 -0.006 0.000 1.233 151 R HN 0.597 nan 8.270 nan 0.000 0.455 152 H N 0.000 119.063 119.070 -0.012 0.000 2.539 152 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 152 H CA 0.000 56.040 56.048 -0.013 0.000 1.023 152 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 152 H HN 0.000 nan 8.280 nan 0.000 0.496