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 3hwf_1_B DATA FIRST_RESID 5 DATA SEQUENCE SDLIPAPPLS KVPLQQNFQD NQFQGKWYVV GLAGNAILRX XXXPQKMYAT DATA SEQUENCE IYELKEDKSY NVTSVLFRKK KcDYWIRTFV PGSQPGEFTL GNIKSYPGLT DATA SEQUENCE SYLVRVVSTN YNQHAMVFFK KVSQNREYFK ITLYGRTKEL TSELKENFIR DATA SEQUENCE FSKSLGLPEN HIVFPVPIDQ cID 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.596 174.600 -0.006 0.000 1.055 5 S CA 0.000 58.203 58.200 0.004 0.000 1.107 5 S CB 0.000 nan 63.200 nan 0.000 0.593 6 D N 0.916 121.315 120.400 -0.002 0.000 2.649 6 D HA 0.766 5.406 4.640 0.000 0.000 0.249 6 D C -0.963 175.328 176.300 -0.014 0.000 1.112 6 D CA -0.262 53.733 54.000 -0.009 0.000 0.850 6 D CB 1.361 42.161 40.800 0.001 0.000 1.399 6 D HN 0.675 nan 8.370 nan 0.000 0.503 7 L N 1.175 122.376 121.223 -0.037 0.000 2.409 7 L HA 0.540 4.880 4.340 0.000 0.000 0.262 7 L C -0.247 176.597 176.870 -0.044 0.000 0.992 7 L CA -0.948 53.861 54.840 -0.053 0.000 0.817 7 L CB 2.431 44.422 42.059 -0.113 0.000 1.350 7 L HN 0.521 nan 8.230 nan 0.000 0.411 8 I N 3.612 124.151 120.570 -0.052 0.000 2.533 8 I HA 0.084 4.254 4.170 0.000 0.000 0.284 8 I C -1.871 174.284 176.117 0.062 0.000 1.109 8 I CA -1.347 59.940 61.300 -0.022 0.000 1.412 8 I CB 0.749 38.703 38.000 -0.077 0.000 1.396 8 I HN 0.257 nan 8.210 nan 0.000 0.543 9 P HA 0.054 nan 4.420 nan 0.000 0.267 9 P C -0.573 176.720 177.300 -0.012 0.000 1.205 9 P CA -0.225 62.874 63.100 -0.002 0.000 0.765 9 P CB 0.548 32.221 31.700 -0.044 0.000 0.828 10 A N 6.053 128.851 122.820 -0.036 0.000 2.462 10 A HA 0.397 4.717 4.320 0.000 0.000 0.243 10 A C -1.772 175.607 177.584 -0.341 0.000 1.076 10 A CA -0.843 51.012 52.037 -0.303 0.000 0.773 10 A CB -0.987 17.966 19.000 -0.077 0.000 1.010 10 A HN 0.436 nan 8.150 nan 0.000 0.493 11 P HA 0.367 nan 4.420 nan 0.000 0.276 11 P C -2.712 174.428 177.300 -0.266 0.000 1.244 11 P CA -1.460 61.427 63.100 -0.354 0.000 0.801 11 P CB -0.432 31.008 31.700 -0.434 0.000 1.006 12 P HA -0.012 nan 4.420 nan 0.000 0.264 12 P C 1.263 178.416 177.300 -0.245 0.000 1.183 12 P CA 0.002 62.991 63.100 -0.185 0.000 0.763 12 P CB 0.186 31.795 31.700 -0.151 0.000 0.807 13 L N 1.656 122.748 121.223 -0.219 0.000 2.353 13 L HA -0.138 4.202 4.340 0.000 0.000 0.220 13 L C 2.467 179.191 176.870 -0.242 0.000 1.133 13 L CA 2.030 56.706 54.840 -0.274 0.000 0.798 13 L CB -2.132 39.814 42.059 -0.188 0.000 0.922 13 L HN 0.688 nan 8.230 nan 0.000 0.445 14 S N -0.493 115.098 115.700 -0.182 0.000 2.402 14 S HA -0.180 4.290 4.470 0.000 0.000 0.229 14 S C 2.151 176.658 174.600 -0.156 0.000 1.021 14 S CA 1.268 59.380 58.200 -0.147 0.000 0.974 14 S CB -0.543 62.590 63.200 -0.112 0.000 0.800 14 S HN 0.631 nan 8.310 nan 0.000 0.484 15 K N 0.873 121.157 120.400 -0.193 0.000 2.525 15 K HA 0.458 4.778 4.320 0.000 0.000 0.192 15 K C 0.587 177.052 176.600 -0.225 0.000 1.029 15 K CA 0.778 56.949 56.287 -0.193 0.000 1.029 15 K CB -0.627 31.741 32.500 -0.220 0.000 0.814 15 K HN 0.413 nan 8.250 nan 0.000 0.503 16 V N 3.329 123.069 119.914 -0.289 0.000 2.326 16 V HA 0.266 4.386 4.120 0.000 0.000 0.281 16 V C -2.445 173.543 176.094 -0.176 0.000 1.015 16 V CA -2.251 59.869 62.300 -0.300 0.000 0.823 16 V CB 1.311 32.653 31.823 -0.800 0.000 1.009 16 V HN 0.289 nan 8.190 nan 0.000 0.436 17 P HA 0.318 nan 4.420 nan 0.000 0.273 17 P C -0.904 176.319 177.300 -0.129 0.000 1.250 17 P CA -0.428 62.621 63.100 -0.085 0.000 0.793 17 P CB 1.503 33.168 31.700 -0.058 0.000 1.011 18 L N 0.668 121.815 121.223 -0.126 0.000 2.362 18 L HA 0.380 4.720 4.340 0.000 0.000 0.271 18 L C -0.237 176.563 176.870 -0.116 0.000 1.002 18 L CA -0.914 53.835 54.840 -0.151 0.000 0.818 18 L CB 1.602 43.568 42.059 -0.155 0.000 1.298 18 L HN 0.198 nan 8.230 nan 0.000 0.420 19 Q N 2.900 122.621 119.800 -0.132 0.000 2.255 19 Q HA 0.035 4.375 4.340 0.000 0.000 0.280 19 Q C -0.764 175.259 176.000 0.039 0.000 1.068 19 Q CA 0.508 56.291 55.803 -0.033 0.000 0.911 19 Q CB 0.507 29.262 28.738 0.028 0.000 1.157 19 Q HN 0.719 nan 8.270 nan 0.000 0.380 20 Q N 3.633 123.464 119.800 0.051 0.000 2.271 20 Q HA -0.012 4.328 4.340 0.000 0.000 0.273 20 Q C -0.351 175.721 176.000 0.120 0.000 1.051 20 Q CA 0.232 56.073 55.803 0.062 0.000 0.901 20 Q CB 0.221 28.985 28.738 0.044 0.000 1.174 20 Q HN 0.648 nan 8.270 nan 0.000 0.385 21 N N 3.783 122.550 118.700 0.113 0.000 2.648 21 N HA -0.259 4.481 4.740 0.000 0.000 0.265 21 N C -1.697 173.937 175.510 0.208 0.000 1.100 21 N CA 0.434 53.560 53.050 0.126 0.000 0.715 21 N CB -1.224 37.312 38.487 0.082 0.000 0.881 21 N HN 0.632 nan 8.380 nan 0.000 0.548 22 F N 1.558 121.558 119.950 0.083 0.000 2.502 22 F HA 0.199 4.726 4.527 0.000 0.000 0.371 22 F C 0.956 176.854 175.800 0.164 0.000 1.083 22 F CA -0.289 57.806 58.000 0.159 0.000 1.174 22 F CB 0.477 39.524 39.000 0.079 0.000 1.096 22 F HN 0.304 nan 8.300 nan 0.000 0.545 23 Q N 5.435 125.031 119.800 -0.340 0.000 2.406 23 Q HA 0.051 4.391 4.340 0.000 0.000 0.242 23 Q C 0.825 176.496 176.000 -0.548 0.000 1.036 23 Q CA -0.494 55.060 55.803 -0.416 0.000 0.904 23 Q CB 0.766 29.218 28.738 -0.477 0.000 1.244 23 Q HN 0.718 nan 8.270 nan 0.000 0.478 24 D N 1.894 122.112 120.400 -0.303 0.000 2.178 24 D HA -0.246 4.394 4.640 0.000 0.000 0.201 24 D C 1.384 177.791 176.300 0.180 0.000 0.980 24 D CA 1.713 55.742 54.000 0.048 0.000 0.842 24 D CB -0.456 40.500 40.800 0.259 0.000 0.948 24 D HN 0.561 nan 8.370 nan 0.000 0.472 25 N N 0.205 118.926 118.700 0.035 0.000 2.289 25 N HA -0.144 4.596 4.740 0.000 0.000 0.184 25 N C 2.217 177.751 175.510 0.040 0.000 1.016 25 N CA 2.496 55.571 53.050 0.041 0.000 0.872 25 N CB -1.200 37.275 38.487 -0.020 0.000 0.973 25 N HN 0.614 nan 8.380 nan 0.000 0.433 26 Q N -1.280 118.499 119.800 -0.035 0.000 2.376 26 Q HA 0.357 4.697 4.340 0.000 0.000 0.206 26 Q C 1.835 178.041 176.000 0.344 0.000 0.921 26 Q CA 0.640 56.433 55.803 -0.018 0.000 0.911 26 Q CB -0.732 27.725 28.738 -0.468 0.000 1.032 26 Q HN 0.858 nan 8.270 nan 0.000 0.510 27 F N 1.726 121.874 119.950 0.329 0.000 2.234 27 F HA 0.040 4.567 4.527 0.000 0.000 0.296 27 F C 1.476 177.479 175.800 0.338 0.000 1.089 27 F CA 0.673 58.956 58.000 0.472 0.000 1.343 27 F CB 0.342 39.598 39.000 0.427 0.000 1.040 27 F HN 0.464 nan 8.300 nan 0.000 0.498 28 Q N 0.807 120.825 119.800 0.364 0.000 2.369 28 Q HA 0.391 4.731 4.340 0.000 0.000 0.295 28 Q C 0.267 176.261 176.000 -0.010 0.000 1.075 28 Q CA 0.587 56.547 55.803 0.261 0.000 0.941 28 Q CB 0.544 29.495 28.738 0.355 0.000 1.260 28 Q HN 0.419 nan 8.270 nan 0.000 0.417 29 G N 0.884 109.656 108.800 -0.048 0.000 2.270 29 G HA2 -0.074 3.886 3.960 0.000 0.000 0.268 29 G HA3 -0.074 3.886 3.960 0.000 0.000 0.268 29 G C -1.691 173.029 174.900 -0.299 0.000 1.312 29 G CA -0.497 44.473 45.100 -0.217 0.000 1.050 29 G HN 0.769 nan 8.290 nan 0.000 0.474 30 K N -0.442 119.679 120.400 -0.464 0.000 2.159 30 K HA 0.615 4.936 4.320 0.000 0.000 0.266 30 K C -1.193 174.928 176.600 -0.798 0.000 0.975 30 K CA -0.704 55.285 56.287 -0.497 0.000 0.865 30 K CB 0.967 33.200 32.500 -0.446 0.000 1.087 30 K HN 0.463 nan 8.250 nan 0.000 0.446 31 W N 2.498 123.454 121.300 -0.573 0.000 2.781 31 W HA 0.370 5.030 4.660 0.000 0.000 0.345 31 W C -0.917 175.218 176.519 -0.640 0.000 1.085 31 W CA -0.649 56.325 57.345 -0.618 0.000 1.198 31 W CB 0.993 29.946 29.460 -0.846 0.000 1.423 31 W HN 0.399 nan 8.180 nan 0.000 0.532 32 Y N 0.578 120.939 120.300 0.101 0.000 2.387 32 Y HA 0.440 4.990 4.550 0.000 0.000 0.336 32 Y C 0.260 176.221 175.900 0.103 0.000 1.067 32 Y CA -1.377 56.744 58.100 0.034 0.000 1.114 32 Y CB 1.067 39.547 38.460 0.033 0.000 1.208 32 Y HN -0.041 nan 8.280 nan 0.000 0.458 33 V N 4.876 124.865 119.914 0.124 0.000 2.229 33 V HA 0.075 4.195 4.120 0.000 0.000 0.245 33 V C 1.033 177.171 176.094 0.074 0.000 1.243 33 V CA 0.309 62.636 62.300 0.045 0.000 1.176 33 V CB -0.370 31.276 31.823 -0.296 0.000 1.323 33 V HN 0.908 nan 8.190 nan 0.000 0.499 34 V N 3.549 123.518 119.914 0.091 0.000 3.129 34 V HA 0.486 4.606 4.120 0.000 0.000 0.259 34 V C 1.097 177.215 176.094 0.041 0.000 1.116 34 V CA 1.674 64.031 62.300 0.095 0.000 1.127 34 V CB -0.187 31.706 31.823 0.117 0.000 0.742 34 V HN 0.718 nan 8.190 nan 0.000 0.474 35 G N -1.452 107.208 108.800 -0.234 0.000 2.696 35 G HA2 0.630 4.590 3.960 0.000 0.000 0.295 35 G HA3 0.630 4.590 3.960 0.000 0.000 0.295 35 G C -1.910 172.741 174.900 -0.415 0.000 1.398 35 G CA -0.097 44.647 45.100 -0.594 0.000 0.920 35 G HN 0.978 nan 8.290 nan 0.000 0.492 36 L N 0.704 121.874 121.223 -0.088 0.000 2.661 36 L HA 0.860 5.200 4.340 0.000 0.000 0.263 36 L C -0.496 176.489 176.870 0.191 0.000 0.956 36 L CA 0.017 54.927 54.840 0.116 0.000 0.918 36 L CB 0.555 42.676 42.059 0.103 0.000 1.280 36 L HN 1.853 nan 8.230 nan 0.000 0.416 37 A N 2.589 125.567 122.820 0.263 0.000 2.435 37 A HA 1.080 5.400 4.320 0.000 0.000 0.304 37 A C 0.135 177.695 177.584 -0.040 0.000 1.064 37 A CA -0.033 52.041 52.037 0.062 0.000 0.727 37 A CB 2.098 21.043 19.000 -0.091 0.000 1.284 37 A HN 2.234 nan 8.150 nan 0.000 0.415 38 G N 0.334 109.046 108.800 -0.147 0.000 2.411 38 G HA2 0.409 4.369 3.960 0.000 0.000 0.295 38 G HA3 0.409 4.369 3.960 0.000 0.000 0.295 38 G C -0.021 174.635 174.900 -0.408 0.000 1.542 38 G CA 0.022 44.865 45.100 -0.430 0.000 0.814 38 G HN 1.077 nan 8.290 nan 0.000 0.557 39 N N -0.419 117.808 118.700 -0.788 0.000 2.443 39 N HA 0.030 4.770 4.740 0.000 0.000 0.184 39 N C 1.479 176.941 175.510 -0.080 0.000 1.037 39 N CA 1.686 54.454 53.050 -0.470 0.000 0.896 39 N CB 0.059 38.310 38.487 -0.393 0.000 0.959 39 N HN 0.883 nan 8.380 nan 0.000 0.442 40 A N -0.193 122.615 122.820 -0.020 0.000 2.465 40 A HA 0.373 4.693 4.320 0.000 0.000 0.255 40 A C 0.101 177.703 177.584 0.030 0.000 1.274 40 A CA -0.452 51.636 52.037 0.085 0.000 0.920 40 A CB 0.170 19.239 19.000 0.115 0.000 1.033 40 A HN 0.145 nan 8.150 nan 0.000 0.516 41 I N 0.623 121.223 120.570 0.050 0.000 2.412 41 I HA 0.600 4.770 4.170 0.000 0.000 0.296 41 I C -0.029 176.057 176.117 -0.051 0.000 0.987 41 I CA -0.355 60.943 61.300 -0.002 0.000 1.180 41 I CB 0.896 38.887 38.000 -0.015 0.000 1.340 41 I HN 0.071 nan 8.210 nan 0.000 0.455 42 L N 4.568 125.720 121.223 -0.118 0.000 2.370 42 L HA 0.938 5.278 4.340 0.000 0.000 0.266 42 L C 0.672 177.470 176.870 -0.120 0.000 1.002 42 L CA -1.110 53.598 54.840 -0.220 0.000 0.818 42 L CB 1.124 43.066 42.059 -0.194 0.000 1.325 42 L HN 0.833 nan 8.230 nan 0.000 0.418 49 Q N 1.145 120.972 119.800 0.044 0.000 2.239 49 Q HA 0.209 4.549 4.340 0.000 0.000 0.286 49 Q C 0.096 176.148 176.000 0.087 0.000 1.102 49 Q CA 0.610 56.447 55.803 0.057 0.000 0.936 49 Q CB -0.280 28.504 28.738 0.076 0.000 1.127 49 Q HN 0.352 nan 8.270 nan 0.000 0.380 50 K N 2.026 122.476 120.400 0.083 0.000 2.218 50 K HA 0.429 4.749 4.320 0.000 0.000 0.276 50 K C 0.409 177.122 176.600 0.189 0.000 1.022 50 K CA -0.346 56.014 56.287 0.122 0.000 0.946 50 K CB 1.114 33.686 32.500 0.121 0.000 1.000 50 K HN 0.872 nan 8.250 nan 0.000 0.468 51 M N 3.755 123.471 119.600 0.193 0.000 2.245 51 M HA 0.103 4.583 4.480 0.000 0.000 0.330 51 M C -1.090 175.411 176.300 0.334 0.000 1.098 51 M CA 0.242 55.684 55.300 0.237 0.000 1.172 51 M CB 0.304 32.983 32.600 0.132 0.000 1.467 51 M HN 0.581 nan 8.290 nan 0.000 0.454 52 Y N 2.090 122.475 120.300 0.141 0.000 2.562 52 Y HA 0.844 5.394 4.550 0.000 0.000 0.345 52 Y C -1.638 174.372 175.900 0.184 0.000 1.045 52 Y CA -1.495 56.687 58.100 0.137 0.000 1.028 52 Y CB 0.625 39.135 38.460 0.084 0.000 1.297 52 Y HN 0.778 nan 8.280 nan 0.000 0.463 53 A N 1.303 124.178 122.820 0.092 0.000 2.320 53 A HA 0.857 5.177 4.320 0.000 0.000 0.334 53 A C -0.875 176.656 177.584 -0.087 0.000 1.147 53 A CA -0.750 51.251 52.037 -0.060 0.000 0.820 53 A CB 1.114 20.080 19.000 -0.058 0.000 1.218 53 A HN 0.802 nan 8.150 nan 0.000 0.482 54 T N 1.256 115.698 114.554 -0.186 0.000 2.879 54 T HA 0.494 4.844 4.350 0.000 0.000 0.290 54 T C -0.812 173.762 174.700 -0.210 0.000 0.993 54 T CA -0.118 61.880 62.100 -0.169 0.000 0.975 54 T CB 0.791 69.583 68.868 -0.127 0.000 0.981 54 T HN 0.507 nan 8.240 nan 0.000 0.439 55 I N 3.527 123.956 120.570 -0.235 0.000 2.354 55 I HA 0.438 4.608 4.170 0.000 0.000 0.292 55 I C -0.913 175.044 176.117 -0.266 0.000 0.989 55 I CA -1.250 59.941 61.300 -0.181 0.000 1.188 55 I CB 0.405 38.325 38.000 -0.133 0.000 1.342 55 I HN 0.759 nan 8.210 nan 0.000 0.457 56 Y N 2.339 122.560 120.300 -0.131 0.000 2.417 56 Y HA 0.541 5.091 4.550 0.000 0.000 0.336 56 Y C 0.877 176.821 175.900 0.074 0.000 0.961 56 Y CA -0.492 57.548 58.100 -0.100 0.000 1.215 56 Y CB 1.000 39.288 38.460 -0.285 0.000 1.120 56 Y HN 0.804 nan 8.280 nan 0.000 0.499 57 E N 4.740 125.072 120.200 0.221 0.000 2.046 57 E HA 0.344 4.695 4.350 0.000 0.000 0.279 57 E C -0.790 175.987 176.600 0.296 0.000 0.989 57 E CA -0.860 55.660 56.400 0.201 0.000 0.798 57 E CB 1.097 30.841 29.700 0.073 0.000 1.086 57 E HN 0.805 nan 8.360 nan 0.000 0.399 58 L N 3.301 124.701 121.223 0.295 0.000 2.565 58 L HA 0.157 4.497 4.340 0.000 0.000 0.275 58 L C 0.657 177.547 176.870 0.033 0.000 1.137 58 L CA -0.040 54.862 54.840 0.104 0.000 0.915 58 L CB 0.308 42.419 42.059 0.086 0.000 1.232 58 L HN 0.540 nan 8.230 nan 0.000 0.473 59 K N 2.918 123.322 120.400 0.006 0.000 2.336 59 K HA 0.012 4.332 4.320 0.000 0.000 0.262 59 K C 1.394 177.993 176.600 -0.001 0.000 0.992 59 K CA 0.600 56.894 56.287 0.012 0.000 0.927 59 K CB 0.735 33.249 32.500 0.022 0.000 0.956 59 K HN 0.726 nan 8.250 nan 0.000 0.495 60 E N 1.420 121.625 120.200 0.008 0.000 2.118 60 E HA -0.220 4.130 4.350 0.000 0.000 0.195 60 E C 1.804 178.410 176.600 0.009 0.000 0.992 60 E CA 2.188 58.593 56.400 0.007 0.000 0.804 60 E CB -1.341 28.365 29.700 0.010 0.000 0.741 60 E HN 0.819 nan 8.360 nan 0.000 0.458 61 D N -0.958 119.451 120.400 0.015 0.000 2.403 61 D HA 0.198 4.839 4.640 0.000 0.000 0.227 61 D C 1.757 178.072 176.300 0.024 0.000 0.995 61 D CA 2.768 56.782 54.000 0.024 0.000 0.928 61 D CB -1.162 39.660 40.800 0.037 0.000 0.887 61 D HN 1.281 nan 8.370 nan 0.000 0.529 62 K N -1.263 119.136 120.400 -0.001 0.000 3.548 62 K HA -0.118 4.202 4.320 0.000 0.000 0.296 62 K C 1.080 177.654 176.600 -0.044 0.000 1.324 62 K CA 1.443 57.718 56.287 -0.019 0.000 0.976 62 K CB -2.807 29.708 32.500 0.025 0.000 1.294 62 K HN 1.177 nan 8.250 nan 0.000 0.464 63 S N -1.700 113.995 115.700 -0.009 0.000 2.655 63 S HA 0.760 5.230 4.470 0.000 0.000 0.265 63 S C -0.067 174.490 174.600 -0.071 0.000 1.240 63 S CA -0.328 57.900 58.200 0.046 0.000 0.986 63 S CB 0.362 63.629 63.200 0.112 0.000 0.985 63 S HN 0.571 nan 8.310 nan 0.000 0.562 64 Y N 1.424 121.831 120.300 0.178 0.000 2.352 64 Y HA 0.374 4.924 4.550 0.000 0.000 0.339 64 Y C 0.350 176.247 175.900 -0.005 0.000 0.992 64 Y CA -0.857 57.312 58.100 0.114 0.000 1.100 64 Y CB 1.334 39.888 38.460 0.158 0.000 1.192 64 Y HN 0.548 nan 8.280 nan 0.000 0.458 65 N N 3.054 121.842 118.700 0.147 0.000 2.558 65 N HA 0.211 4.951 4.740 0.000 0.000 0.233 65 N C -1.532 173.896 175.510 -0.138 0.000 1.038 65 N CA -0.094 52.954 53.050 -0.004 0.000 0.934 65 N CB 0.806 39.299 38.487 0.010 0.000 1.175 65 N HN 0.350 nan 8.380 nan 0.000 0.512 66 V N 2.684 122.400 119.914 -0.331 0.000 2.318 66 V HA 0.270 4.391 4.120 0.000 0.000 0.271 66 V C 0.640 176.501 176.094 -0.388 0.000 1.030 66 V CA -0.589 61.351 62.300 -0.600 0.000 0.844 66 V CB 0.800 31.912 31.823 -1.185 0.000 1.015 66 V HN 0.568 nan 8.190 nan 0.000 0.460 67 T N 3.508 117.897 114.554 -0.276 0.000 2.797 67 T HA 0.527 4.877 4.350 0.000 0.000 0.279 67 T C -0.269 174.386 174.700 -0.075 0.000 0.991 67 T CA -0.296 61.733 62.100 -0.119 0.000 0.979 67 T CB 1.333 70.170 68.868 -0.052 0.000 0.943 67 T HN 0.524 nan 8.240 nan 0.000 0.444 68 S N 3.253 118.963 115.700 0.016 0.000 2.498 68 S HA 0.645 5.115 4.470 0.000 0.000 0.317 68 S C 0.181 174.856 174.600 0.125 0.000 1.090 68 S CA -0.619 57.631 58.200 0.084 0.000 1.089 68 S CB 1.074 64.362 63.200 0.147 0.000 0.997 68 S HN 1.012 nan 8.310 nan 0.000 0.470 69 V N 4.471 124.457 119.914 0.120 0.000 2.353 69 V HA 0.629 4.749 4.120 0.000 0.000 0.264 69 V C -0.074 176.065 176.094 0.075 0.000 1.049 69 V CA -0.294 62.012 62.300 0.010 0.000 0.896 69 V CB 0.344 32.197 31.823 0.049 0.000 1.025 69 V HN 0.650 nan 8.190 nan 0.000 0.475 70 L N 4.362 125.571 121.223 -0.023 0.000 2.331 70 L HA 0.634 4.974 4.340 0.000 0.000 0.275 70 L C -0.163 176.731 176.870 0.040 0.000 1.022 70 L CA -0.647 54.209 54.840 0.027 0.000 0.812 70 L CB 1.285 43.284 42.059 -0.100 0.000 1.257 70 L HN 0.829 nan 8.230 nan 0.000 0.435 71 F N 1.613 121.524 119.950 -0.065 0.000 2.311 71 F HA 0.715 5.242 4.527 0.000 0.000 0.371 71 F C 0.288 176.052 175.800 -0.060 0.000 1.083 71 F CA -0.412 57.548 58.000 -0.067 0.000 1.113 71 F CB 0.129 39.112 39.000 -0.028 0.000 1.349 71 F HN 0.659 nan 8.300 nan 0.000 0.470 72 R N 3.282 123.567 120.500 -0.358 0.000 2.621 72 R HA 0.688 5.028 4.340 0.000 0.000 0.292 72 R C 0.489 176.569 176.300 -0.367 0.000 0.969 72 R CA -0.310 55.559 56.100 -0.385 0.000 0.887 72 R CB 0.707 30.880 30.300 -0.211 0.000 1.180 72 R HN 1.144 nan 8.270 nan 0.000 0.450 73 K N -0.219 119.969 120.400 -0.353 0.000 3.150 73 K HA 0.189 4.509 4.320 0.000 0.000 0.267 73 K C 1.095 177.571 176.600 -0.207 0.000 1.028 73 K CA 2.317 58.467 56.287 -0.229 0.000 0.753 73 K CB -3.113 29.305 32.500 -0.136 0.000 1.288 73 K HN 2.860 nan 8.250 nan 0.000 0.473 74 K N -1.444 118.747 120.400 -0.348 0.000 3.069 74 K HA -0.184 4.136 4.320 0.000 0.000 0.267 74 K C 0.097 176.781 176.600 0.139 0.000 1.082 74 K CA 2.475 58.717 56.287 -0.075 0.000 0.782 74 K CB -2.198 30.314 32.500 0.021 0.000 1.230 74 K HN 1.534 nan 8.250 nan 0.000 0.488 75 K N -1.584 118.858 120.400 0.071 0.000 2.546 75 K HA 0.511 4.831 4.320 0.000 0.000 0.264 75 K C -0.775 175.937 176.600 0.186 0.000 0.937 75 K CA -0.429 55.952 56.287 0.157 0.000 0.833 75 K CB 2.206 34.733 32.500 0.044 0.000 1.378 75 K HN 0.337 nan 8.250 nan 0.000 0.432 76 c N 2.270 120.947 118.600 0.129 0.000 2.442 76 c HA 0.268 4.838 4.570 0.000 0.000 0.362 76 c C -0.015 173.900 174.090 -0.292 0.000 1.242 76 c CA -0.832 55.455 56.329 -0.070 0.000 1.741 76 c CB -0.943 41.481 42.510 -0.143 0.000 2.378 76 c HN 0.533 nan 8.230 nan 0.000 0.549 77 D N 1.234 121.447 120.400 -0.312 0.000 2.193 77 D HA 0.389 5.029 4.640 0.000 0.000 0.249 77 D C -0.886 175.141 176.300 -0.454 0.000 1.034 77 D CA -0.013 53.823 54.000 -0.273 0.000 0.902 77 D CB 1.319 42.043 40.800 -0.127 0.000 1.182 77 D HN 0.526 nan 8.370 nan 0.000 0.436 78 Y N -0.753 119.556 120.300 0.015 0.000 2.326 78 Y HA 0.392 4.942 4.550 0.000 0.000 0.329 78 Y C 0.367 176.264 175.900 -0.005 0.000 0.973 78 Y CA -0.872 57.233 58.100 0.007 0.000 1.162 78 Y CB 0.794 39.255 38.460 0.001 0.000 1.147 78 Y HN 0.475 nan 8.280 nan 0.000 0.456 79 W N 3.680 125.046 121.300 0.111 0.000 2.288 79 W HA 0.773 5.433 4.660 0.000 0.000 0.325 79 W C -0.749 175.793 176.519 0.038 0.000 1.019 79 W CA -1.345 56.036 57.345 0.060 0.000 1.403 79 W CB -0.386 29.085 29.460 0.019 0.000 1.226 79 W HN 0.838 nan 8.180 nan 0.000 0.391 80 I N 3.550 124.143 120.570 0.039 0.000 2.365 80 I HA 0.915 5.085 4.170 0.000 0.000 0.291 80 I C -0.114 176.006 176.117 0.005 0.000 1.004 80 I CA -1.503 59.794 61.300 -0.005 0.000 1.311 80 I CB 1.019 39.016 38.000 -0.005 0.000 1.401 80 I HN 0.766 nan 8.210 nan 0.000 0.491 81 R N 2.649 123.117 120.500 -0.054 0.000 2.733 81 R HA 0.809 5.149 4.340 0.000 0.000 0.272 81 R C -0.907 175.343 176.300 -0.084 0.000 1.029 81 R CA -0.677 55.421 56.100 -0.003 0.000 0.888 81 R CB 0.121 30.446 30.300 0.041 0.000 1.251 81 R HN 0.548 nan 8.270 nan 0.000 0.464 82 T N 0.944 115.526 114.554 0.047 0.000 2.807 82 T HA 0.542 4.892 4.350 0.000 0.000 0.279 82 T C -0.825 174.080 174.700 0.342 0.000 0.993 82 T CA -0.482 61.675 62.100 0.095 0.000 0.970 82 T CB 0.497 69.442 68.868 0.127 0.000 0.950 82 T HN 0.328 nan 8.240 nan 0.000 0.441 83 F N 2.135 122.184 119.950 0.166 0.000 2.385 83 F HA 0.600 5.127 4.527 0.000 0.000 0.360 83 F C 0.687 176.677 175.800 0.315 0.000 1.122 83 F CA -1.202 56.938 58.000 0.234 0.000 1.090 83 F CB 0.888 39.992 39.000 0.174 0.000 1.150 83 F HN 0.396 nan 8.300 nan 0.000 0.472 84 V N 5.488 125.696 119.914 0.490 0.000 2.383 84 V HA 0.421 4.541 4.120 0.000 0.000 0.275 84 V C -2.487 173.855 176.094 0.413 0.000 1.036 84 V CA -2.719 59.807 62.300 0.377 0.000 0.889 84 V CB 0.756 32.726 31.823 0.245 0.000 0.985 84 V HN 0.337 nan 8.190 nan 0.000 0.459 85 P HA 0.160 nan 4.420 nan 0.000 0.262 85 P C 0.700 178.035 177.300 0.058 0.000 1.182 85 P CA 0.923 64.155 63.100 0.220 0.000 0.761 85 P CB 0.821 32.632 31.700 0.184 0.000 0.795 86 G N 1.402 110.152 108.800 -0.084 0.000 2.641 86 G HA2 0.267 4.228 3.960 0.000 0.000 0.239 86 G HA3 0.267 4.228 3.960 0.000 0.000 0.239 86 G C 1.185 176.040 174.900 -0.075 0.000 1.402 86 G CA 0.115 45.178 45.100 -0.062 0.000 1.046 86 G HN 0.435 nan 8.290 nan 0.000 0.565 87 S N -1.144 114.515 115.700 -0.068 0.000 2.354 87 S HA 0.061 4.531 4.470 0.000 0.000 0.219 87 S C 1.547 176.104 174.600 -0.072 0.000 1.035 87 S CA 1.863 60.030 58.200 -0.055 0.000 1.037 87 S CB -1.103 62.068 63.200 -0.048 0.000 0.956 87 S HN 1.237 nan 8.310 nan 0.000 0.428 88 Q N 2.828 122.563 119.800 -0.107 0.000 2.259 88 Q HA 0.626 4.967 4.340 0.000 0.000 0.246 88 Q C -3.033 172.871 176.000 -0.160 0.000 0.920 88 Q CA -2.612 53.124 55.803 -0.111 0.000 0.895 88 Q CB -0.814 27.854 28.738 -0.118 0.000 1.220 88 Q HN 0.445 nan 8.270 nan 0.000 0.439 89 P HA 0.413 nan 4.420 nan 0.000 0.271 89 P C 0.844 178.023 177.300 -0.201 0.000 1.220 89 P CA 1.428 64.495 63.100 -0.055 0.000 0.768 89 P CB 1.017 32.784 31.700 0.111 0.000 0.848 90 G N 1.882 110.346 108.800 -0.559 0.000 2.231 90 G HA2 -0.160 3.800 3.960 0.000 0.000 0.206 90 G HA3 -0.160 3.800 3.960 0.000 0.000 0.206 90 G C -0.152 174.087 174.900 -1.103 0.000 0.996 90 G CA -0.417 43.989 45.100 -1.156 0.000 0.645 90 G HN 0.540 nan 8.290 nan 0.000 0.498 91 E N -0.430 119.154 120.200 -1.027 0.000 2.214 91 E HA 0.711 5.061 4.350 0.000 0.000 0.274 91 E C -0.995 174.961 176.600 -1.074 0.000 0.977 91 E CA -0.588 55.344 56.400 -0.780 0.000 0.827 91 E CB 1.291 30.757 29.700 -0.390 0.000 1.130 91 E HN 0.209 nan 8.360 nan 0.000 0.394 92 F N -0.137 119.780 119.950 -0.055 0.000 2.608 92 F HA 0.288 4.815 4.527 0.000 0.000 0.309 92 F C 0.203 176.009 175.800 0.009 0.000 1.103 92 F CA -0.995 57.019 58.000 0.023 0.000 0.954 92 F CB 1.968 41.021 39.000 0.088 0.000 1.267 92 F HN 0.275 nan 8.300 nan 0.000 0.444 93 T N -0.314 114.395 114.554 0.257 0.000 2.945 93 T HA 0.658 5.008 4.350 0.000 0.000 0.286 93 T C -0.926 173.904 174.700 0.217 0.000 1.025 93 T CA -0.835 61.391 62.100 0.211 0.000 1.039 93 T CB 1.796 70.764 68.868 0.167 0.000 1.068 93 T HN 0.538 nan 8.240 nan 0.000 0.497 94 L N 2.534 123.849 121.223 0.153 0.000 2.361 94 L HA 0.551 4.891 4.340 0.000 0.000 0.278 94 L C 0.780 177.745 176.870 0.159 0.000 1.113 94 L CA 0.022 54.892 54.840 0.049 0.000 0.849 94 L CB -0.166 41.711 42.059 -0.303 0.000 1.155 94 L HN 0.990 nan 8.230 nan 0.000 0.452 95 G N 3.133 112.068 108.800 0.224 0.000 2.398 95 G HA2 0.333 4.293 3.960 0.000 0.000 0.246 95 G HA3 0.333 4.293 3.960 0.000 0.000 0.246 95 G C 0.559 175.597 174.900 0.230 0.000 1.289 95 G CA 0.219 45.444 45.100 0.208 0.000 0.869 95 G HN 1.623 nan 8.290 nan 0.000 0.543 96 N N -0.462 118.343 118.700 0.174 0.000 2.727 96 N HA -0.253 4.487 4.740 0.000 0.000 0.249 96 N C 1.679 177.339 175.510 0.249 0.000 1.048 96 N CA 1.407 54.545 53.050 0.146 0.000 0.714 96 N CB -2.030 36.495 38.487 0.064 0.000 0.959 96 N HN 1.515 nan 8.380 nan 0.000 0.544 97 I N -0.558 120.165 120.570 0.255 0.000 2.264 97 I HA -0.182 3.988 4.170 0.000 0.000 0.248 97 I C 2.486 178.773 176.117 0.285 0.000 1.111 97 I CA 2.876 64.356 61.300 0.300 0.000 1.382 97 I CB -0.821 37.289 38.000 0.185 0.000 1.060 97 I HN 0.828 nan 8.210 nan 0.000 0.418 98 K N 0.623 121.122 120.400 0.165 0.000 2.362 98 K HA -0.025 4.295 4.320 0.000 0.000 0.200 98 K C 2.036 178.673 176.600 0.063 0.000 1.046 98 K CA 1.118 57.470 56.287 0.108 0.000 0.952 98 K CB -0.981 31.562 32.500 0.072 0.000 0.753 98 K HN 0.963 nan 8.250 nan 0.000 0.466 99 S N -0.727 114.974 115.700 0.002 0.000 2.631 99 S HA 0.096 4.566 4.470 0.000 0.000 0.217 99 S C 0.089 174.516 174.600 -0.289 0.000 0.958 99 S CA -0.343 57.759 58.200 -0.163 0.000 0.920 99 S CB -0.396 62.644 63.200 -0.265 0.000 0.776 99 S HN 0.462 nan 8.310 nan 0.000 0.517 100 Y N 2.472 122.788 120.300 0.027 0.000 2.491 100 Y HA 0.482 5.032 4.550 0.000 0.000 0.334 100 Y C -2.569 173.352 175.900 0.035 0.000 0.969 100 Y CA -2.692 55.424 58.100 0.026 0.000 1.241 100 Y CB 0.564 39.041 38.460 0.028 0.000 1.105 100 Y HN 0.123 nan 8.280 nan 0.000 0.503 101 P HA 0.002 nan 4.420 nan 0.000 0.261 101 P C 0.996 178.363 177.300 0.112 0.000 1.173 101 P CA 1.632 64.789 63.100 0.095 0.000 0.760 101 P CB 0.625 32.362 31.700 0.062 0.000 0.783 102 G N 1.866 110.724 108.800 0.097 0.000 2.267 102 G HA2 -0.290 3.670 3.960 0.000 0.000 0.257 102 G HA3 -0.290 3.670 3.960 0.000 0.000 0.257 102 G C -0.040 174.930 174.900 0.117 0.000 0.998 102 G CA -0.140 45.019 45.100 0.097 0.000 0.620 102 G HN 0.567 nan 8.290 nan 0.000 0.529 103 L N 1.835 123.143 121.223 0.141 0.000 2.360 103 L HA 0.643 4.983 4.340 0.000 0.000 0.276 103 L C 1.523 178.478 176.870 0.141 0.000 1.121 103 L CA 1.463 56.395 54.840 0.154 0.000 0.845 103 L CB 1.351 43.516 42.059 0.178 0.000 1.143 103 L HN 0.159 nan 8.230 nan 0.000 0.452 104 T N 0.814 115.447 114.554 0.132 0.000 3.111 104 T HA 0.187 4.538 4.350 0.000 0.000 0.236 104 T C 0.041 174.812 174.700 0.119 0.000 0.984 104 T CA 0.648 62.814 62.100 0.110 0.000 1.195 104 T CB 0.270 69.190 68.868 0.087 0.000 0.929 104 T HN 0.687 nan 8.240 nan 0.000 0.431 105 S N 0.089 115.866 115.700 0.128 0.000 2.549 105 S HA 0.738 5.208 4.470 0.000 0.000 0.280 105 S C -1.789 172.920 174.600 0.182 0.000 1.109 105 S CA -0.854 57.428 58.200 0.136 0.000 0.905 105 S CB 2.253 65.507 63.200 0.090 0.000 1.081 105 S HN 0.322 nan 8.310 nan 0.000 0.477 106 Y N 1.012 121.345 120.300 0.055 0.000 2.470 106 Y HA 0.744 5.294 4.550 0.000 0.000 0.341 106 Y C -1.893 174.033 175.900 0.044 0.000 1.021 106 Y CA -1.053 57.076 58.100 0.047 0.000 1.025 106 Y CB 1.705 40.176 38.460 0.019 0.000 1.266 106 Y HN 0.919 nan 8.280 nan 0.000 0.448 107 L N 6.082 127.265 121.223 -0.067 0.000 2.436 107 L HA 0.818 5.158 4.340 0.000 0.000 0.268 107 L C -1.782 175.062 176.870 -0.044 0.000 0.974 107 L CA -0.648 54.204 54.840 0.021 0.000 0.826 107 L CB 2.042 44.109 42.059 0.013 0.000 1.291 107 L HN 0.431 nan 8.230 nan 0.000 0.406 108 V N 4.281 124.195 119.914 0.001 0.000 2.667 108 V HA 0.733 4.853 4.120 0.000 0.000 0.308 108 V C -0.483 175.541 176.094 -0.116 0.000 1.048 108 V CA -0.772 61.443 62.300 -0.142 0.000 0.928 108 V CB 1.925 33.657 31.823 -0.152 0.000 1.004 108 V HN 0.767 nan 8.190 nan 0.000 0.444 109 R N 2.007 122.374 120.500 -0.222 0.000 2.659 109 R HA 0.458 4.798 4.340 0.000 0.000 0.290 109 R C -1.761 174.384 176.300 -0.258 0.000 1.253 109 R CA -0.386 55.592 56.100 -0.204 0.000 1.010 109 R CB 1.743 31.976 30.300 -0.112 0.000 1.236 109 R HN 0.570 nan 8.270 nan 0.000 0.413 110 V N 5.850 125.547 119.914 -0.363 0.000 2.409 110 V HA -0.018 4.102 4.120 0.000 0.000 0.270 110 V C 1.499 177.408 176.094 -0.309 0.000 1.019 110 V CA 0.130 62.179 62.300 -0.417 0.000 1.066 110 V CB 0.873 32.252 31.823 -0.740 0.000 1.021 110 V HN 0.687 nan 8.190 nan 0.000 0.476 111 V N 3.968 123.745 119.914 -0.228 0.000 2.270 111 V HA -0.038 4.083 4.120 0.000 0.000 0.245 111 V C 1.032 176.992 176.094 -0.224 0.000 1.043 111 V CA 1.903 64.074 62.300 -0.215 0.000 1.014 111 V CB 0.008 31.674 31.823 -0.261 0.000 0.645 111 V HN 1.010 nan 8.190 nan 0.000 0.447 112 S N -2.386 113.182 115.700 -0.219 0.000 2.547 112 S HA 0.634 5.104 4.470 0.000 0.000 0.270 112 S C -0.802 173.708 174.600 -0.150 0.000 1.150 112 S CA -0.047 58.054 58.200 -0.165 0.000 0.850 112 S CB 2.503 65.604 63.200 -0.165 0.000 1.118 112 S HN 0.285 nan 8.310 nan 0.000 0.461 113 T N 0.418 114.889 114.554 -0.139 0.000 2.718 113 T HA 0.567 4.917 4.350 0.000 0.000 0.306 113 T C -1.264 173.340 174.700 -0.161 0.000 1.485 113 T CA -0.090 61.912 62.100 -0.164 0.000 0.997 113 T CB 1.164 69.892 68.868 -0.234 0.000 1.504 113 T HN 1.030 nan 8.240 nan 0.000 0.497 114 N N -0.090 118.568 118.700 -0.069 0.000 2.184 114 N HA 0.206 4.947 4.740 0.000 0.000 0.234 114 N C 0.471 176.194 175.510 0.354 0.000 1.282 114 N CA -0.003 53.126 53.050 0.132 0.000 0.877 114 N CB -0.379 38.202 38.487 0.157 0.000 1.184 114 N HN 0.753 nan 8.380 nan 0.000 0.510 115 Y N -1.892 118.624 120.300 0.360 0.000 3.062 115 Y HA -0.449 4.101 4.550 0.000 0.000 0.481 115 Y C 2.037 178.068 175.900 0.217 0.000 1.129 115 Y CA 1.930 60.263 58.100 0.389 0.000 2.748 115 Y CB -1.929 36.672 38.460 0.235 0.000 0.834 115 Y HN 0.468 nan 8.280 nan 0.000 0.534 116 N N -0.425 118.452 118.700 0.295 0.000 2.392 116 N HA 0.091 4.831 4.740 0.000 0.000 0.177 116 N C 1.526 177.096 175.510 0.099 0.000 1.066 116 N CA 1.211 54.338 53.050 0.128 0.000 0.895 116 N CB 0.063 38.617 38.487 0.112 0.000 0.988 116 N HN 0.674 nan 8.380 nan 0.000 0.457 117 Q N -2.386 117.530 119.800 0.194 0.000 2.599 117 Q HA 0.222 4.562 4.340 0.000 0.000 0.229 117 Q C 0.521 176.705 176.000 0.307 0.000 0.800 117 Q CA 0.771 56.683 55.803 0.182 0.000 0.937 117 Q CB 0.726 29.549 28.738 0.142 0.000 1.285 117 Q HN 0.822 nan 8.270 nan 0.000 0.600 118 H N -0.773 118.507 119.070 0.349 0.000 3.889 118 H HA 0.892 5.448 4.556 0.000 0.000 0.351 118 H C -0.911 174.490 175.328 0.121 0.000 1.657 118 H CA -0.251 55.950 56.048 0.255 0.000 1.319 118 H CB 1.197 31.034 29.762 0.126 0.000 1.314 118 H HN 0.390 nan 8.280 nan 0.000 0.771 119 A N -0.547 122.238 122.820 -0.059 0.000 1.959 119 A HA 0.450 4.770 4.320 0.000 0.000 0.453 119 A C -0.886 176.578 177.584 -0.200 0.000 0.450 119 A CA 0.113 52.024 52.037 -0.210 0.000 0.404 119 A CB -0.974 17.668 19.000 -0.596 0.000 2.455 119 A HN 1.473 nan 8.150 nan 0.000 0.417 120 M N 2.632 122.122 119.600 -0.184 0.000 2.213 120 M HA 0.629 5.109 4.480 0.000 0.000 0.286 120 M C -1.638 174.553 176.300 -0.182 0.000 1.008 120 M CA -0.544 54.651 55.300 -0.176 0.000 0.937 120 M CB 1.942 34.453 32.600 -0.149 0.000 1.600 120 M HN 0.844 nan 8.290 nan 0.000 0.450 121 V N 4.615 124.410 119.914 -0.199 0.000 2.604 121 V HA 0.513 4.633 4.120 0.000 0.000 0.305 121 V C -1.049 174.919 176.094 -0.210 0.000 1.043 121 V CA -0.728 61.415 62.300 -0.262 0.000 0.888 121 V CB 1.966 33.580 31.823 -0.349 0.000 0.995 121 V HN 0.756 nan 8.190 nan 0.000 0.429 122 F N 4.661 124.388 119.950 -0.373 0.000 2.404 122 F HA 0.755 5.283 4.527 0.000 0.000 0.339 122 F C -0.975 174.536 175.800 -0.482 0.000 1.105 122 F CA -0.591 57.285 58.000 -0.207 0.000 1.087 122 F CB 1.030 39.989 39.000 -0.068 0.000 1.143 122 F HN 0.359 nan 8.300 nan 0.000 0.491 123 F N 5.426 125.032 119.950 -0.572 0.000 2.499 123 F HA 0.401 4.928 4.527 0.000 0.000 0.333 123 F C -0.397 175.023 175.800 -0.634 0.000 1.138 123 F CA -0.842 56.884 58.000 -0.457 0.000 0.945 123 F CB 1.735 40.570 39.000 -0.275 0.000 1.181 123 F HN 0.319 nan 8.300 nan 0.000 0.435 124 K N 4.497 124.720 120.400 -0.296 0.000 2.244 124 K HA 0.577 4.897 4.320 0.000 0.000 0.260 124 K C -1.149 175.262 176.600 -0.316 0.000 0.951 124 K CA -0.772 55.413 56.287 -0.170 0.000 0.826 124 K CB 1.455 33.999 32.500 0.073 0.000 1.108 124 K HN 0.754 nan 8.250 nan 0.000 0.433 125 K N 1.975 122.272 120.400 -0.171 0.000 2.507 125 K HA 0.300 4.620 4.320 0.000 0.000 0.251 125 K C -1.528 175.131 176.600 0.098 0.000 0.943 125 K CA -0.898 55.330 56.287 -0.098 0.000 0.794 125 K CB 2.018 34.454 32.500 -0.106 0.000 1.188 125 K HN 0.204 nan 8.250 nan 0.000 0.428 126 V N 3.195 123.168 119.914 0.099 0.000 2.364 126 V HA 0.362 4.483 4.120 0.000 0.000 0.272 126 V C -0.557 175.628 176.094 0.152 0.000 1.036 126 V CA -0.145 62.221 62.300 0.112 0.000 0.880 126 V CB 0.988 32.851 31.823 0.067 0.000 0.991 126 V HN 0.931 nan 8.190 nan 0.000 0.460 127 S N 4.940 120.761 115.700 0.201 0.000 2.571 127 S HA 0.524 4.994 4.470 0.000 0.000 0.284 127 S C -0.379 174.327 174.600 0.178 0.000 1.128 127 S CA -0.651 57.664 58.200 0.192 0.000 0.970 127 S CB 2.058 65.383 63.200 0.209 0.000 1.039 127 S HN 0.703 nan 8.310 nan 0.000 0.485 128 Q N 1.973 121.846 119.800 0.121 0.000 2.494 128 Q HA -0.257 4.083 4.340 0.000 0.000 0.272 128 Q C 0.045 176.079 176.000 0.056 0.000 1.145 128 Q CA 1.152 57.010 55.803 0.090 0.000 0.943 128 Q CB -3.042 25.762 28.738 0.110 0.000 1.338 128 Q HN 1.200 nan 8.270 nan 0.000 0.492 129 N N -1.645 117.084 118.700 0.047 0.000 2.713 129 N HA -0.244 4.496 4.740 0.000 0.000 0.251 129 N C -0.047 175.449 175.510 -0.023 0.000 1.117 129 N CA 1.398 54.458 53.050 0.016 0.000 0.770 129 N CB -0.630 37.863 38.487 0.011 0.000 1.137 129 N HN 0.397 nan 8.380 nan 0.000 0.566 130 R N 1.265 121.743 120.500 -0.037 0.000 2.338 130 R HA 0.330 4.670 4.340 0.000 0.000 0.317 130 R C -0.669 175.471 176.300 -0.267 0.000 0.968 130 R CA -0.463 55.519 56.100 -0.196 0.000 0.849 130 R CB 0.895 31.041 30.300 -0.256 0.000 1.128 130 R HN 0.199 nan 8.270 nan 0.000 0.448 131 E N 3.772 123.806 120.200 -0.277 0.000 2.001 131 E HA 0.118 4.468 4.350 0.000 0.000 0.279 131 E C -1.145 175.334 176.600 -0.202 0.000 1.045 131 E CA -0.281 56.030 56.400 -0.148 0.000 0.833 131 E CB 0.389 30.052 29.700 -0.061 0.000 1.077 131 E HN 0.474 nan 8.360 nan 0.000 0.397 132 Y N 3.795 124.123 120.300 0.046 0.000 2.419 132 Y HA 0.468 5.018 4.550 0.000 0.000 0.328 132 Y C -0.093 175.850 175.900 0.071 0.000 1.162 132 Y CA -0.830 57.281 58.100 0.019 0.000 1.174 132 Y CB 1.034 39.468 38.460 -0.044 0.000 1.228 132 Y HN 0.413 nan 8.280 nan 0.000 0.473 133 F N 0.060 120.021 119.950 0.019 0.000 2.645 133 F HA 0.827 5.354 4.527 0.000 0.000 0.310 133 F C -1.701 173.997 175.800 -0.169 0.000 1.102 133 F CA -1.455 56.437 58.000 -0.181 0.000 0.952 133 F CB 1.875 40.731 39.000 -0.240 0.000 1.326 133 F HN 0.446 nan 8.300 nan 0.000 0.456 134 K N 1.070 121.337 120.400 -0.221 0.000 2.575 134 K HA 0.837 5.157 4.320 0.000 0.000 0.279 134 K C -2.367 174.253 176.600 0.033 0.000 0.969 134 K CA -0.922 55.273 56.287 -0.153 0.000 0.868 134 K CB 2.397 34.836 32.500 -0.101 0.000 1.457 134 K HN 0.658 nan 8.250 nan 0.000 0.426 135 I N 0.927 121.602 120.570 0.174 0.000 2.465 135 I HA 0.502 4.673 4.170 0.000 0.000 0.291 135 I C -0.334 175.987 176.117 0.340 0.000 1.014 135 I CA -0.594 60.906 61.300 0.334 0.000 1.093 135 I CB 1.253 39.555 38.000 0.503 0.000 1.267 135 I HN 0.849 nan 8.210 nan 0.000 0.431 136 T N 1.226 115.874 114.554 0.156 0.000 2.807 136 T HA 0.595 4.945 4.350 0.000 0.000 0.279 136 T C -0.461 173.993 174.700 -0.410 0.000 0.993 136 T CA -0.621 61.389 62.100 -0.149 0.000 0.970 136 T CB 1.519 70.225 68.868 -0.271 0.000 0.950 136 T HN 0.791 nan 8.240 nan 0.000 0.441 137 L N 5.532 126.342 121.223 -0.688 0.000 2.328 137 L HA 0.453 4.793 4.340 0.000 0.000 0.280 137 L C -1.092 175.637 176.870 -0.235 0.000 1.111 137 L CA -0.795 53.693 54.840 -0.587 0.000 0.909 137 L CB -1.974 39.509 42.059 -0.961 0.000 1.277 137 L HN 0.826 nan 8.230 nan 0.000 0.433 138 Y N 2.435 122.627 120.300 -0.180 0.000 2.377 138 Y HA 0.587 5.137 4.550 0.000 0.000 0.330 138 Y C 1.093 177.039 175.900 0.077 0.000 1.108 138 Y CA -0.176 57.860 58.100 -0.105 0.000 1.308 138 Y CB 1.236 39.418 38.460 -0.463 0.000 1.216 138 Y HN 0.683 nan 8.280 nan 0.000 0.518 139 G N 2.821 111.898 108.800 0.461 0.000 2.566 139 G HA2 0.426 4.386 3.960 0.000 0.000 0.311 139 G HA3 0.426 4.386 3.960 0.000 0.000 0.311 139 G C 0.335 175.519 174.900 0.474 0.000 1.322 139 G CA -0.794 44.563 45.100 0.429 0.000 0.969 139 G HN 0.568 nan 8.290 nan 0.000 0.490 140 R N 0.033 120.724 120.500 0.319 0.000 2.148 140 R HA 0.054 4.395 4.340 0.000 0.000 0.227 140 R C 1.700 178.097 176.300 0.162 0.000 1.103 140 R CA 1.566 57.658 56.100 -0.013 0.000 0.983 140 R CB -0.071 30.127 30.300 -0.169 0.000 0.874 140 R HN 0.679 nan 8.270 nan 0.000 0.451 141 T N -3.332 111.365 114.554 0.238 0.000 2.942 141 T HA 0.301 4.651 4.350 0.000 0.000 0.289 141 T C 0.508 175.279 174.700 0.119 0.000 1.044 141 T CA -0.965 61.259 62.100 0.208 0.000 1.023 141 T CB 1.775 70.687 68.868 0.074 0.000 1.123 141 T HN -0.045 nan 8.240 nan 0.000 0.512 142 K N 0.152 120.416 120.400 -0.226 0.000 2.442 142 K HA 0.126 4.446 4.320 0.000 0.000 0.198 142 K C 1.086 177.638 176.600 -0.080 0.000 1.042 142 K CA 1.164 57.262 56.287 -0.316 0.000 0.958 142 K CB -0.278 31.952 32.500 -0.451 0.000 0.766 142 K HN 0.866 nan 8.250 nan 0.000 0.474 143 E N 0.543 120.728 120.200 -0.025 0.000 2.263 143 E HA 0.705 5.055 4.350 0.000 0.000 0.264 143 E C -0.537 176.095 176.600 0.053 0.000 0.923 143 E CA -0.183 56.225 56.400 0.013 0.000 0.802 143 E CB 1.256 30.954 29.700 -0.004 0.000 1.228 143 E HN 0.150 nan 8.360 nan 0.000 0.417 144 L N -1.174 120.084 121.223 0.058 0.000 2.389 144 L HA 1.077 5.417 4.340 0.000 0.000 0.249 144 L C 1.035 177.937 176.870 0.053 0.000 1.083 144 L CA -0.238 54.645 54.840 0.072 0.000 0.876 144 L CB 0.681 42.800 42.059 0.100 0.000 1.489 144 L HN 1.464 nan 8.230 nan 0.000 0.412 145 T N -1.273 113.316 114.554 0.058 0.000 2.766 145 T HA 0.617 4.967 4.350 0.000 0.000 0.295 145 T C 1.482 176.208 174.700 0.042 0.000 1.024 145 T CA 0.671 62.798 62.100 0.045 0.000 1.018 145 T CB -0.232 68.666 68.868 0.050 0.000 1.002 145 T HN 2.222 nan 8.240 nan 0.000 0.532 146 S N -0.263 115.452 115.700 0.025 0.000 2.461 146 S HA 0.305 4.775 4.470 0.000 0.000 0.228 146 S C 2.215 176.844 174.600 0.047 0.000 1.005 146 S CA 1.531 59.740 58.200 0.015 0.000 0.942 146 S CB -0.683 62.515 63.200 -0.002 0.000 0.776 146 S HN 1.010 nan 8.310 nan 0.000 0.514 147 E N 0.707 120.940 120.200 0.055 0.000 2.028 147 E HA 0.249 4.599 4.350 0.000 0.000 0.190 147 E C 2.460 179.118 176.600 0.097 0.000 0.984 147 E CA 1.587 58.028 56.400 0.068 0.000 0.800 147 E CB -1.705 28.028 29.700 0.055 0.000 0.758 147 E HN 1.053 nan 8.360 nan 0.000 0.448 148 L N 0.917 122.200 121.223 0.101 0.000 2.046 148 L HA 0.203 4.543 4.340 0.000 0.000 0.208 148 L C 3.065 180.055 176.870 0.200 0.000 1.077 148 L CA 3.276 58.191 54.840 0.125 0.000 0.747 148 L CB -2.166 39.955 42.059 0.104 0.000 0.896 148 L HN 0.718 nan 8.230 nan 0.000 0.432 149 K N 0.112 120.640 120.400 0.213 0.000 2.360 149 K HA 0.088 4.408 4.320 0.000 0.000 0.201 149 K C 1.825 178.694 176.600 0.447 0.000 1.046 149 K CA 2.401 58.909 56.287 0.369 0.000 0.940 149 K CB -1.109 31.516 32.500 0.209 0.000 0.748 149 K HN 1.155 nan 8.250 nan 0.000 0.465 150 E N -1.611 118.753 120.200 0.273 0.000 2.676 150 E HA 0.226 4.576 4.350 0.000 0.000 0.225 150 E C 1.867 178.570 176.600 0.172 0.000 0.944 150 E CA 1.089 57.626 56.400 0.229 0.000 1.156 150 E CB -1.650 28.136 29.700 0.144 0.000 1.117 150 E HN 0.800 nan 8.360 nan 0.000 0.523 151 N N 0.513 119.311 118.700 0.163 0.000 2.165 151 N HA -0.370 4.370 4.740 0.000 0.000 0.175 151 N C 1.866 177.535 175.510 0.264 0.000 0.833 151 N CA 2.463 55.623 53.050 0.183 0.000 0.886 151 N CB -1.307 37.267 38.487 0.145 0.000 1.015 151 N HN 0.733 nan 8.380 nan 0.000 0.938 152 F N 0.894 120.944 119.950 0.167 0.000 2.091 152 F HA -0.177 4.350 4.527 0.000 0.000 0.299 152 F C 2.684 178.608 175.800 0.208 0.000 1.103 152 F CA 2.320 60.430 58.000 0.184 0.000 1.228 152 F CB -0.205 38.896 39.000 0.168 0.000 0.984 152 F HN 0.314 nan 8.300 nan 0.000 0.477 153 I N 0.507 121.124 120.570 0.079 0.000 2.179 153 I HA -0.260 3.910 4.170 0.000 0.000 0.242 153 I C 3.058 179.167 176.117 -0.014 0.000 1.088 153 I CA 1.899 63.179 61.300 -0.033 0.000 1.357 153 I CB -2.318 35.774 38.000 0.153 0.000 1.051 153 I HN 0.452 nan 8.210 nan 0.000 0.409 154 R N -0.178 120.370 120.500 0.078 0.000 2.120 154 R HA -0.199 4.141 4.340 0.000 0.000 0.234 154 R C 2.108 178.466 176.300 0.096 0.000 1.123 154 R CA 1.955 58.102 56.100 0.079 0.000 0.975 154 R CB -1.762 28.598 30.300 0.101 0.000 0.866 154 R HN 0.609 nan 8.270 nan 0.000 0.446 155 F N 1.369 121.295 119.950 -0.040 0.000 2.098 155 F HA -0.059 4.468 4.527 0.000 0.000 0.294 155 F C 2.581 178.339 175.800 -0.070 0.000 1.107 155 F CA 1.510 59.487 58.000 -0.040 0.000 1.234 155 F CB -0.428 38.573 39.000 0.002 0.000 1.002 155 F HN 0.232 nan 8.300 nan 0.000 0.472 156 S N 0.540 116.124 115.700 -0.194 0.000 2.369 156 S HA -0.317 4.153 4.470 0.000 0.000 0.225 156 S C 2.322 176.805 174.600 -0.196 0.000 1.043 156 S CA 2.474 60.513 58.200 -0.270 0.000 1.074 156 S CB -1.068 61.906 63.200 -0.376 0.000 0.962 156 S HN 0.520 nan 8.310 nan 0.000 0.433 157 K N 1.084 121.402 120.400 -0.137 0.000 2.160 157 K HA -0.058 4.262 4.320 0.000 0.000 0.206 157 K C 2.377 178.912 176.600 -0.110 0.000 1.047 157 K CA 2.150 58.385 56.287 -0.087 0.000 0.930 157 K CB -1.863 30.610 32.500 -0.045 0.000 0.720 157 K HN 0.583 nan 8.250 nan 0.000 0.450 158 S N 0.162 115.769 115.700 -0.155 0.000 2.383 158 S HA 0.065 4.536 4.470 0.000 0.000 0.229 158 S C 1.925 176.378 174.600 -0.245 0.000 1.030 158 S CA 1.697 59.785 58.200 -0.185 0.000 1.002 158 S CB -0.333 62.746 63.200 -0.202 0.000 0.829 158 S HN 0.400 nan 8.310 nan 0.000 0.467 159 L N 0.901 121.937 121.223 -0.312 0.000 2.688 159 L HA 0.538 4.878 4.340 0.000 0.000 0.234 159 L C 1.500 178.288 176.870 -0.135 0.000 1.192 159 L CA 0.160 54.831 54.840 -0.281 0.000 0.984 159 L CB -1.129 40.730 42.059 -0.335 0.000 1.232 159 L HN 0.971 nan 8.230 nan 0.000 0.465 160 G N 0.415 109.157 108.800 -0.097 0.000 2.256 160 G HA2 -0.254 3.706 3.960 0.000 0.000 0.272 160 G HA3 -0.254 3.706 3.960 0.000 0.000 0.272 160 G C -0.176 174.722 174.900 -0.002 0.000 1.076 160 G CA -0.030 45.042 45.100 -0.047 0.000 0.882 160 G HN 0.477 nan 8.290 nan 0.000 0.497 161 L N 1.569 122.785 121.223 -0.012 0.000 2.316 161 L HA 0.431 4.771 4.340 0.000 0.000 0.280 161 L C -1.513 175.350 176.870 -0.013 0.000 1.006 161 L CA -2.183 52.645 54.840 -0.020 0.000 0.836 161 L CB 2.011 44.060 42.059 -0.016 0.000 1.221 161 L HN 0.039 nan 8.230 nan 0.000 0.418 162 P HA 0.127 nan 4.420 nan 0.000 0.272 162 P C 0.559 177.904 177.300 0.074 0.000 1.240 162 P CA -0.188 62.945 63.100 0.055 0.000 0.791 162 P CB 0.763 32.519 31.700 0.093 0.000 0.978 163 E N 0.915 121.150 120.200 0.059 0.000 2.333 163 E HA -0.263 4.087 4.350 0.000 0.000 0.198 163 E C 1.659 178.298 176.600 0.065 0.000 1.007 163 E CA 1.540 57.977 56.400 0.063 0.000 0.845 163 E CB -1.106 28.636 29.700 0.070 0.000 0.766 163 E HN 0.512 nan 8.360 nan 0.000 0.507 164 N N 0.631 119.370 118.700 0.065 0.000 2.069 164 N HA -0.179 4.561 4.740 0.000 0.000 0.191 164 N C 1.510 176.978 175.510 -0.071 0.000 1.031 164 N CA 1.776 54.827 53.050 0.001 0.000 0.852 164 N CB -0.396 38.092 38.487 0.001 0.000 1.018 164 N HN 0.711 nan 8.380 nan 0.000 0.423 165 H N -1.276 117.778 119.070 -0.027 0.000 2.539 165 H HA 0.157 4.713 4.556 0.000 0.000 0.267 165 H C -0.113 175.175 175.328 -0.067 0.000 0.982 165 H CA -0.048 55.969 56.048 -0.053 0.000 1.146 165 H CB 0.436 30.150 29.762 -0.079 0.000 1.382 165 H HN 0.054 nan 8.280 nan 0.000 0.577 166 I N 1.756 122.345 120.570 0.032 0.000 2.396 166 I HA 0.229 4.399 4.170 0.000 0.000 0.292 166 I C 0.393 176.492 176.117 -0.030 0.000 0.999 166 I CA -0.595 60.677 61.300 -0.048 0.000 1.310 166 I CB 1.528 39.471 38.000 -0.095 0.000 1.404 166 I HN -0.119 nan 8.210 nan 0.000 0.496 167 V N 5.006 124.865 119.914 -0.092 0.000 2.888 167 V HA 0.542 4.662 4.120 0.000 0.000 0.309 167 V C -1.162 174.809 176.094 -0.204 0.000 1.114 167 V CA -0.650 61.628 62.300 -0.037 0.000 0.940 167 V CB 2.188 34.029 31.823 0.030 0.000 1.021 167 V HN 0.693 nan 8.190 nan 0.000 0.426 168 F N 3.712 123.750 119.950 0.147 0.000 2.359 168 F HA 0.525 5.052 4.527 0.000 0.000 0.369 168 F C -2.150 173.704 175.800 0.090 0.000 1.084 168 F CA -2.304 55.765 58.000 0.116 0.000 1.096 168 F CB 1.147 40.210 39.000 0.106 0.000 1.335 168 F HN 0.271 nan 8.300 nan 0.000 0.457 169 P HA 0.050 nan 4.420 nan 0.000 0.264 169 P C -0.033 177.361 177.300 0.158 0.000 1.183 169 P CA 0.010 63.217 63.100 0.178 0.000 0.763 169 P CB 0.467 32.286 31.700 0.197 0.000 0.807 170 V N 5.388 125.379 119.914 0.128 0.000 2.479 170 V HA 0.211 4.331 4.120 0.000 0.000 0.281 170 V C -1.682 174.457 176.094 0.074 0.000 1.031 170 V CA -1.744 60.611 62.300 0.093 0.000 1.038 170 V CB -0.653 31.216 31.823 0.077 0.000 0.981 170 V HN 0.380 nan 8.190 nan 0.000 0.478 171 P HA 0.378 nan 4.420 nan 0.000 0.269 171 P C -0.438 176.863 177.300 0.001 0.000 1.209 171 P CA 0.592 63.689 63.100 -0.005 0.000 0.776 171 P CB 1.058 32.727 31.700 -0.051 0.000 0.876 172 I N -2.401 118.162 120.570 -0.011 0.000 3.322 172 I HA 0.624 4.795 4.170 0.000 0.000 0.313 172 I C 0.433 176.517 176.117 -0.056 0.000 1.129 172 I CA -0.785 60.511 61.300 -0.007 0.000 0.963 172 I CB 1.513 39.542 38.000 0.050 0.000 1.273 172 I HN 0.255 nan 8.210 nan 0.000 0.473 173 D N 0.889 121.244 120.400 -0.075 0.000 2.423 173 D HA 0.196 4.836 4.640 0.000 0.000 0.212 173 D C 0.640 176.856 176.300 -0.141 0.000 1.060 173 D CA 0.087 54.030 54.000 -0.095 0.000 0.872 173 D CB 0.109 40.860 40.800 -0.083 0.000 1.012 173 D HN 0.672 nan 8.370 nan 0.000 0.503 174 Q N -1.016 118.633 119.800 -0.252 0.000 2.288 174 Q HA 0.502 4.842 4.340 0.000 0.000 0.254 174 Q C 1.106 176.909 176.000 -0.328 0.000 0.932 174 Q CA 0.269 55.803 55.803 -0.448 0.000 0.902 174 Q CB 1.382 29.465 28.738 -1.091 0.000 1.203 174 Q HN 0.510 nan 8.270 nan 0.000 0.415 175 c N -0.406 118.056 118.600 -0.230 0.000 5.885 175 c HA -0.315 4.256 4.570 0.000 0.000 0.328 175 c C 2.063 176.156 174.090 0.004 0.000 2.432 175 c CA 1.018 57.294 56.329 -0.088 0.000 2.196 175 c CB -2.598 39.866 42.510 -0.076 0.000 3.235 175 c HN 0.906 nan 8.230 nan 0.000 0.261 176 I N -0.938 119.652 120.570 0.033 0.000 3.176 176 I HA 0.190 4.360 4.170 0.000 0.000 0.275 176 I C 0.699 176.917 176.117 0.168 0.000 1.298 176 I CA 1.462 62.840 61.300 0.131 0.000 1.445 176 I CB -1.030 37.100 38.000 0.218 0.000 1.075 176 I HN 0.550 nan 8.210 nan 0.000 0.482 177 D N 0.000 120.453 120.400 0.088 0.000 6.856 177 D HA 0.000 4.640 4.640 0.000 0.000 0.175 177 D CA 0.000 54.048 54.000 0.079 0.000 0.868 177 D CB 0.000 40.820 40.800 0.033 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683