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 2wwa_1_I DATA FIRST_RESID 1 DATA SEQUENCE MARYGATSTN PAKSASARGS YLRVSFKNTR ETAQAINGWE LTKAQKYLEQ DATA SEQUENCE VLDHQRAIPF RRFNSSIGRT AQGKEFGVTK ARWPAKSVKF VQGLLQNAAA DATA SEQUENCE NAEAKGLDAT KLYVSHIQVN QAPKQRRRTY RAHGRINKYE SSPSHIELVV DATA SEQUENCE TEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 A N 2.182 125.005 122.820 0.004 0.000 2.257 2 A HA 0.772 5.092 4.320 0.000 0.000 0.290 2 A C -0.069 177.515 177.584 -0.000 0.000 1.201 2 A CA 0.443 52.474 52.037 -0.009 0.000 0.863 2 A CB 0.372 19.354 19.000 -0.029 0.000 1.256 2 A HN 0.714 nan 8.150 nan 0.000 0.506 3 R N -2.699 117.794 120.500 -0.012 0.000 3.777 3 R HA -0.278 4.063 4.340 0.000 0.000 0.525 3 R C -0.006 176.319 176.300 0.042 0.000 0.241 3 R CA 1.252 57.343 56.100 -0.016 0.000 1.635 3 R CB -1.573 28.690 30.300 -0.062 0.000 1.033 3 R HN 1.045 nan 8.270 nan 0.000 0.552 4 Y N 0.277 120.525 120.300 -0.087 0.000 2.163 4 Y HA 0.050 4.600 4.550 0.000 0.000 0.288 4 Y C 2.436 178.192 175.900 -0.240 0.000 1.136 4 Y CA 2.993 61.020 58.100 -0.122 0.000 1.147 4 Y CB -0.490 37.894 38.460 -0.127 0.000 0.987 4 Y HN 0.728 nan 8.280 nan 0.000 0.509 5 G N -1.086 107.540 108.800 -0.290 0.000 2.880 5 G HA2 0.175 4.135 3.960 0.000 0.000 0.209 5 G HA3 0.175 4.135 3.960 0.000 0.000 0.209 5 G C 0.296 175.108 174.900 -0.146 0.000 1.157 5 G CA 0.277 45.290 45.100 -0.145 0.000 0.779 5 G HN 0.440 nan 8.290 nan 0.000 0.539 6 A N 1.354 124.032 122.820 -0.238 0.000 2.666 6 A HA 0.486 4.806 4.320 0.000 0.000 0.312 6 A C 1.758 179.224 177.584 -0.197 0.000 1.471 6 A CA 0.457 52.419 52.037 -0.126 0.000 1.134 6 A CB -0.227 18.749 19.000 -0.040 0.000 1.129 6 A HN 0.290 nan 8.150 nan 0.000 0.539 7 T N 0.207 114.654 114.554 -0.179 0.000 2.759 7 T HA -0.098 4.252 4.350 0.000 0.000 0.269 7 T C 1.286 175.736 174.700 -0.417 0.000 1.042 7 T CA 1.446 63.410 62.100 -0.226 0.000 1.140 7 T CB -0.430 68.373 68.868 -0.108 0.000 0.864 7 T HN 0.573 nan 8.240 nan 0.000 0.455 8 S N 0.672 116.171 115.700 -0.335 0.000 2.549 8 S HA 0.349 4.820 4.470 0.000 0.000 0.286 8 S C 0.760 175.098 174.600 -0.436 0.000 1.314 8 S CA 0.385 58.410 58.200 -0.292 0.000 1.062 8 S CB 0.609 63.703 63.200 -0.176 0.000 0.865 8 S HN 0.663 nan 8.310 nan 0.000 0.498 9 T N 3.955 118.328 114.554 -0.301 0.000 3.517 9 T HA 0.290 4.641 4.350 0.000 0.000 0.190 9 T C -0.127 174.520 174.700 -0.089 0.000 0.906 9 T CA -0.149 61.815 62.100 -0.226 0.000 1.009 9 T CB -0.401 68.314 68.868 -0.256 0.000 1.158 9 T HN 0.544 nan 8.240 nan 0.000 0.312 10 N N 0.795 119.463 118.700 -0.053 0.000 2.619 10 N HA 0.570 5.310 4.740 0.000 0.000 0.294 10 N C -2.284 173.223 175.510 -0.004 0.000 1.279 10 N CA -1.984 51.036 53.050 -0.050 0.000 0.867 10 N CB 2.035 40.498 38.487 -0.040 0.000 1.329 10 N HN 0.111 nan 8.380 nan 0.000 0.557 11 P HA 0.082 nan 4.420 nan 0.000 0.242 11 P C -0.180 177.140 177.300 0.034 0.000 1.197 11 P CA 0.592 63.716 63.100 0.040 0.000 0.765 11 P CB 0.160 31.884 31.700 0.039 0.000 0.936 12 A N 0.020 122.853 122.820 0.021 0.000 2.307 12 A HA 0.134 4.454 4.320 0.000 0.000 0.218 12 A C 1.231 178.828 177.584 0.022 0.000 1.228 12 A CA 0.279 52.328 52.037 0.019 0.000 0.857 12 A CB -0.310 18.697 19.000 0.011 0.000 0.897 12 A HN 0.075 nan 8.150 nan 0.000 0.495 13 K N -0.385 120.032 120.400 0.029 0.000 2.895 13 K HA 0.261 4.582 4.320 0.000 0.000 0.200 13 K C -0.560 176.074 176.600 0.057 0.000 1.133 13 K CA 0.050 56.358 56.287 0.035 0.000 1.060 13 K CB 0.742 33.256 32.500 0.023 0.000 0.735 13 K HN 0.186 nan 8.250 nan 0.000 0.451 14 S N 0.089 115.829 115.700 0.067 0.000 2.627 14 S HA 0.874 5.344 4.470 0.000 0.000 0.283 14 S C -1.769 172.877 174.600 0.076 0.000 1.127 14 S CA -0.506 57.754 58.200 0.099 0.000 0.863 14 S CB 1.836 65.119 63.200 0.138 0.000 1.121 14 S HN 0.286 nan 8.310 nan 0.000 0.479 15 A N 1.357 124.222 122.820 0.076 0.000 2.587 15 A HA 0.887 5.207 4.320 0.000 0.000 0.293 15 A C -1.126 176.477 177.584 0.032 0.000 1.087 15 A CA -0.565 51.500 52.037 0.047 0.000 0.692 15 A CB 1.773 20.794 19.000 0.035 0.000 1.291 15 A HN 0.755 nan 8.150 nan 0.000 0.407 16 S N -0.868 114.838 115.700 0.011 0.000 2.541 16 S HA 0.893 5.363 4.470 0.000 0.000 0.271 16 S C -0.700 173.887 174.600 -0.021 0.000 1.133 16 S CA 0.060 58.249 58.200 -0.019 0.000 0.876 16 S CB 1.873 65.066 63.200 -0.012 0.000 1.105 16 S HN 2.109 nan 8.310 nan 0.000 0.470 17 A N 2.184 124.979 122.820 -0.041 0.000 2.594 17 A HA 0.897 5.217 4.320 0.000 0.000 0.295 17 A C -1.391 176.165 177.584 -0.047 0.000 1.071 17 A CA -0.941 51.075 52.037 -0.034 0.000 0.685 17 A CB 1.468 20.448 19.000 -0.034 0.000 1.285 17 A HN 0.738 nan 8.150 nan 0.000 0.405 18 R N 0.447 120.927 120.500 -0.033 0.000 2.626 18 R HA 0.572 4.912 4.340 0.000 0.000 0.274 18 R C 0.273 176.550 176.300 -0.038 0.000 1.031 18 R CA -0.423 55.658 56.100 -0.031 0.000 0.898 18 R CB 2.279 32.582 30.300 0.006 0.000 1.222 18 R HN 1.029 nan 8.270 nan 0.000 0.455 19 G N 0.018 108.793 108.800 -0.041 0.000 2.563 19 G HA2 0.415 4.375 3.960 0.000 0.000 0.283 19 G HA3 0.415 4.375 3.960 0.000 0.000 0.283 19 G C -0.689 174.050 174.900 -0.269 0.000 1.309 19 G CA -0.258 44.828 45.100 -0.024 0.000 1.022 19 G HN 0.357 nan 8.290 nan 0.000 0.501 20 S N -1.657 113.792 115.700 -0.418 0.000 2.388 20 S HA 0.311 4.781 4.470 0.000 0.000 0.279 20 S C -0.999 173.312 174.600 -0.482 0.000 0.987 20 S CA -0.594 56.985 58.200 -1.036 0.000 0.993 20 S CB -0.619 62.213 63.200 -0.613 0.000 1.207 20 S HN 1.028 nan 8.310 nan 0.000 0.425 21 Y N 2.387 122.507 120.300 -0.301 0.000 3.125 21 Y HA -0.219 4.331 4.550 0.000 0.000 0.200 21 Y C 0.075 175.903 175.900 -0.120 0.000 1.373 21 Y CA 0.388 58.427 58.100 -0.102 0.000 1.180 21 Y CB -1.687 36.742 38.460 -0.052 0.000 1.381 21 Y HN 0.590 nan 8.280 nan 0.000 0.501 22 L N 0.143 121.312 121.223 -0.089 0.000 2.352 22 L HA 0.554 4.894 4.340 0.000 0.000 0.269 22 L C 0.841 177.553 176.870 -0.263 0.000 1.034 22 L CA -1.042 53.678 54.840 -0.200 0.000 0.806 22 L CB 1.400 43.248 42.059 -0.351 0.000 1.244 22 L HN 0.142 nan 8.230 nan 0.000 0.447 23 R N 1.369 121.723 120.500 -0.243 0.000 3.559 23 R HA 0.455 4.795 4.340 0.000 0.000 0.273 23 R C -1.360 174.801 176.300 -0.232 0.000 1.423 23 R CA -0.204 55.785 56.100 -0.186 0.000 1.581 23 R CB 0.518 30.752 30.300 -0.109 0.000 1.338 23 R HN 0.268 nan 8.270 nan 0.000 0.667 24 V N 0.240 119.938 119.914 -0.360 0.000 2.760 24 V HA 0.157 4.277 4.120 0.000 0.000 0.309 24 V C 0.378 176.399 176.094 -0.121 0.000 1.077 24 V CA -0.935 61.191 62.300 -0.290 0.000 0.910 24 V CB 2.168 33.693 31.823 -0.496 0.000 1.008 24 V HN 0.505 nan 8.190 nan 0.000 0.424 25 S N 1.873 117.593 115.700 0.033 0.000 2.691 25 S HA -0.099 4.371 4.470 0.000 0.000 0.320 25 S C 0.665 175.398 174.600 0.221 0.000 1.241 25 S CA 0.488 58.755 58.200 0.112 0.000 1.028 25 S CB -0.092 63.174 63.200 0.110 0.000 0.726 25 S HN 0.700 nan 8.310 nan 0.000 0.488 26 F N 4.335 124.287 119.950 0.003 0.000 2.262 26 F HA 0.222 4.749 4.527 0.000 0.000 0.292 26 F C 1.854 177.620 175.800 -0.057 0.000 1.081 26 F CA 1.205 59.203 58.000 -0.003 0.000 1.355 26 F CB -0.504 38.477 39.000 -0.032 0.000 1.069 26 F HN 0.643 nan 8.300 nan 0.000 0.506 27 K N -0.028 120.284 120.400 -0.146 0.000 2.097 27 K HA -0.112 4.208 4.320 0.000 0.000 0.205 27 K C 1.152 177.556 176.600 -0.327 0.000 1.050 27 K CA 1.775 57.781 56.287 -0.468 0.000 0.938 27 K CB -0.254 31.841 32.500 -0.675 0.000 0.718 27 K HN 0.272 nan 8.250 nan 0.000 0.442 28 N N -0.860 117.809 118.700 -0.051 0.000 2.236 28 N HA 0.020 4.760 4.740 0.000 0.000 0.196 28 N C 0.375 175.969 175.510 0.139 0.000 1.114 28 N CA 0.383 53.531 53.050 0.163 0.000 0.859 28 N CB 1.024 39.667 38.487 0.260 0.000 0.982 28 N HN -0.027 nan 8.380 nan 0.000 0.493 29 T N -0.375 114.232 114.554 0.087 0.000 3.001 29 T HA 0.055 4.405 4.350 0.000 0.000 0.251 29 T C 1.699 176.392 174.700 -0.011 0.000 1.040 29 T CA -0.042 62.107 62.100 0.082 0.000 0.985 29 T CB 0.305 69.302 68.868 0.215 0.000 1.011 29 T HN 0.309 nan 8.240 nan 0.000 0.509 30 R N 1.580 122.042 120.500 -0.063 0.000 2.115 30 R HA 0.135 4.475 4.340 0.000 0.000 0.226 30 R C 1.688 177.926 176.300 -0.104 0.000 1.100 30 R CA 0.919 56.948 56.100 -0.119 0.000 0.980 30 R CB -0.222 29.944 30.300 -0.223 0.000 0.875 30 R HN 0.175 nan 8.270 nan 0.000 0.445 31 E N 1.052 121.218 120.200 -0.057 0.000 2.112 31 E HA -0.057 4.293 4.350 0.000 0.000 0.190 31 E C 1.937 178.439 176.600 -0.163 0.000 0.979 31 E CA 1.552 57.916 56.400 -0.060 0.000 0.814 31 E CB -0.233 29.526 29.700 0.099 0.000 0.762 31 E HN 0.356 nan 8.360 nan 0.000 0.460 32 T N 1.503 115.975 114.554 -0.137 0.000 2.821 32 T HA -0.071 4.279 4.350 0.000 0.000 0.267 32 T C 1.991 176.589 174.700 -0.170 0.000 1.046 32 T CA 1.341 63.348 62.100 -0.153 0.000 1.139 32 T CB -0.160 68.662 68.868 -0.076 0.000 0.871 32 T HN 0.244 nan 8.240 nan 0.000 0.454 33 A N 1.230 123.955 122.820 -0.158 0.000 1.933 33 A HA -0.128 4.192 4.320 0.000 0.000 0.218 33 A C 2.245 179.703 177.584 -0.209 0.000 1.175 33 A CA 1.676 53.604 52.037 -0.182 0.000 0.628 33 A CB -0.602 18.298 19.000 -0.166 0.000 0.814 33 A HN 0.399 nan 8.150 nan 0.000 0.444 34 Q N -0.660 119.023 119.800 -0.196 0.000 2.378 34 Q HA 0.221 4.561 4.340 0.000 0.000 0.205 34 Q C 1.281 177.131 176.000 -0.251 0.000 0.954 34 Q CA 1.371 57.054 55.803 -0.201 0.000 0.901 34 Q CB -0.272 28.374 28.738 -0.153 0.000 0.981 34 Q HN 0.534 nan 8.270 nan 0.000 0.483 35 A N -0.831 121.817 122.820 -0.286 0.000 2.538 35 A HA 0.274 4.594 4.320 0.000 0.000 0.269 35 A C 1.287 178.585 177.584 -0.477 0.000 1.231 35 A CA -0.212 51.604 52.037 -0.369 0.000 0.948 35 A CB -0.216 18.581 19.000 -0.338 0.000 1.110 35 A HN 0.369 nan 8.150 nan 0.000 0.529 36 I N -0.808 119.519 120.570 -0.405 0.000 2.163 36 I HA -0.120 4.050 4.170 0.000 0.000 0.243 36 I C 0.184 175.992 176.117 -0.515 0.000 1.085 36 I CA 0.849 61.943 61.300 -0.343 0.000 1.347 36 I CB -0.320 37.556 38.000 -0.208 0.000 1.044 36 I HN 0.293 nan 8.210 nan 0.000 0.408 37 N N -0.325 117.833 118.700 -0.903 0.000 5.988 37 N HA 0.332 5.072 4.740 0.000 0.000 0.133 37 N C -0.991 173.745 175.510 -1.289 0.000 0.983 37 N CA 0.267 52.857 53.050 -0.766 0.000 1.191 37 N CB 1.255 39.386 38.487 -0.593 0.000 1.440 37 N HN 0.258 nan 8.380 nan 0.000 1.002 38 G N 1.754 110.044 108.800 -0.851 0.000 2.460 38 G HA2 0.529 4.489 3.960 0.000 0.000 0.299 38 G HA3 0.529 4.489 3.960 0.000 0.000 0.299 38 G C -1.758 173.115 174.900 -0.045 0.000 1.592 38 G CA -0.386 44.428 45.100 -0.476 0.000 1.008 38 G HN 0.455 nan 8.290 nan 0.000 0.513 39 W N -0.106 121.155 121.300 -0.064 0.000 3.078 39 W HA -0.121 4.539 4.660 0.000 0.000 0.458 39 W C 0.032 176.504 176.519 -0.077 0.000 1.788 39 W CA -1.273 56.023 57.345 -0.081 0.000 0.459 39 W CB -0.961 28.428 29.460 -0.119 0.000 2.859 39 W HN 0.698 nan 8.180 nan 0.000 0.416 40 E N 1.768 122.076 120.200 0.180 0.000 2.359 40 E HA 0.556 4.906 4.350 0.000 0.000 0.255 40 E C 1.278 177.929 176.600 0.084 0.000 1.191 40 E CA -0.638 55.820 56.400 0.097 0.000 0.952 40 E CB 0.230 29.962 29.700 0.053 0.000 1.152 40 E HN 0.368 nan 8.360 nan 0.000 0.496 41 L N -0.165 121.088 121.223 0.051 0.000 2.083 41 L HA -0.190 4.150 4.340 0.000 0.000 0.209 41 L C 2.339 179.232 176.870 0.038 0.000 1.083 41 L CA 1.484 56.348 54.840 0.040 0.000 0.752 41 L CB -0.513 41.561 42.059 0.026 0.000 0.899 41 L HN 0.617 nan 8.230 nan 0.000 0.433 42 T N -0.801 113.766 114.554 0.022 0.000 2.777 42 T HA -0.143 4.207 4.350 0.000 0.000 0.266 42 T C 2.051 176.743 174.700 -0.013 0.000 1.040 42 T CA 1.153 63.254 62.100 0.002 0.000 1.141 42 T CB 0.070 68.931 68.868 -0.012 0.000 0.868 42 T HN 0.079 nan 8.240 nan 0.000 0.444 43 K N 0.940 121.320 120.400 -0.034 0.000 2.057 43 K HA 0.132 4.452 4.320 0.000 0.000 0.206 43 K C 2.478 179.095 176.600 0.028 0.000 1.050 43 K CA 1.235 57.438 56.287 -0.139 0.000 0.935 43 K CB -0.804 31.498 32.500 -0.329 0.000 0.715 43 K HN 0.429 nan 8.250 nan 0.000 0.439 44 A N 1.184 124.124 122.820 0.199 0.000 1.898 44 A HA -0.211 4.109 4.320 0.000 0.000 0.216 44 A C 2.218 179.914 177.584 0.186 0.000 1.181 44 A CA 1.674 53.871 52.037 0.267 0.000 0.620 44 A CB -0.461 18.634 19.000 0.158 0.000 0.819 44 A HN 0.430 nan 8.150 nan 0.000 0.442 45 Q N -0.717 119.145 119.800 0.103 0.000 2.046 45 Q HA -0.216 4.124 4.340 0.000 0.000 0.200 45 Q C 1.751 177.792 176.000 0.068 0.000 0.975 45 Q CA 1.862 57.708 55.803 0.071 0.000 0.836 45 Q CB -0.064 28.697 28.738 0.038 0.000 0.896 45 Q HN 0.420 nan 8.270 nan 0.000 0.428 46 K N -0.552 119.876 120.400 0.048 0.000 2.228 46 K HA -0.087 4.233 4.320 0.000 0.000 0.202 46 K C 1.553 178.167 176.600 0.024 0.000 1.051 46 K CA 0.733 57.028 56.287 0.013 0.000 0.960 46 K CB -0.400 32.084 32.500 -0.027 0.000 0.743 46 K HN 0.312 nan 8.250 nan 0.000 0.458 47 Y N 0.551 120.846 120.300 -0.010 0.000 2.200 47 Y HA -0.098 4.452 4.550 0.000 0.000 0.290 47 Y C 1.407 177.342 175.900 0.058 0.000 1.137 47 Y CA 1.497 59.618 58.100 0.035 0.000 1.163 47 Y CB 0.065 38.621 38.460 0.161 0.000 0.988 47 Y HN -0.082 nan 8.280 nan 0.000 0.518 48 L N -0.328 121.000 121.223 0.175 0.000 2.395 48 L HA -0.084 4.256 4.340 0.000 0.000 0.218 48 L C 2.019 178.909 176.870 0.033 0.000 1.130 48 L CA 0.835 55.745 54.840 0.115 0.000 0.826 48 L CB -0.294 41.848 42.059 0.138 0.000 0.941 48 L HN 0.258 nan 8.230 nan 0.000 0.451 49 E N -0.131 120.074 120.200 0.009 0.000 2.076 49 E HA -0.188 4.162 4.350 0.000 0.000 0.190 49 E C 2.037 178.614 176.600 -0.038 0.000 0.979 49 E CA 0.778 57.175 56.400 -0.006 0.000 0.807 49 E CB 0.076 29.773 29.700 -0.005 0.000 0.761 49 E HN 0.523 nan 8.360 nan 0.000 0.454 50 Q N 0.177 119.920 119.800 -0.095 0.000 2.311 50 Q HA -0.052 4.288 4.340 0.000 0.000 0.203 50 Q C 2.187 178.107 176.000 -0.134 0.000 0.954 50 Q CA 0.419 56.148 55.803 -0.122 0.000 0.885 50 Q CB 0.323 28.950 28.738 -0.186 0.000 0.963 50 Q HN 0.111 nan 8.270 nan 0.000 0.471 51 V N 1.210 121.025 119.914 -0.164 0.000 2.343 51 V HA -0.247 3.873 4.120 0.000 0.000 0.247 51 V C 2.091 178.184 176.094 -0.001 0.000 1.051 51 V CA 1.300 63.544 62.300 -0.093 0.000 1.036 51 V CB -0.398 31.404 31.823 -0.035 0.000 0.654 51 V HN 0.453 nan 8.190 nan 0.000 0.451 52 L N 0.040 121.269 121.223 0.011 0.000 2.046 52 L HA -0.173 4.167 4.340 0.000 0.000 0.208 52 L C 2.283 179.169 176.870 0.028 0.000 1.077 52 L CA 2.263 57.122 54.840 0.032 0.000 0.747 52 L CB -1.113 40.964 42.059 0.030 0.000 0.896 52 L HN 0.434 nan 8.230 nan 0.000 0.432 53 D N -1.547 118.865 120.400 0.019 0.000 2.103 53 D HA -0.178 4.462 4.640 0.000 0.000 0.199 53 D C 1.099 177.461 176.300 0.104 0.000 0.978 53 D CA 1.669 55.690 54.000 0.035 0.000 0.829 53 D CB 0.275 41.082 40.800 0.013 0.000 0.981 53 D HN 0.521 nan 8.370 nan 0.000 0.464 54 H N -1.996 117.043 119.070 -0.052 0.000 3.452 54 H HA 0.066 4.622 4.556 0.000 0.000 0.249 54 H C -0.558 174.748 175.328 -0.037 0.000 1.086 54 H CA -0.032 55.985 56.048 -0.051 0.000 1.130 54 H CB 0.080 29.811 29.762 -0.053 0.000 1.728 54 H HN -0.179 nan 8.280 nan 0.000 0.830 55 Q N 2.187 121.971 119.800 -0.026 0.000 2.824 55 Q HA 0.370 4.710 4.340 0.000 0.000 0.371 55 Q C -0.042 175.934 176.000 -0.041 0.000 1.071 55 Q CA -0.420 55.336 55.803 -0.079 0.000 1.064 55 Q CB -0.207 28.405 28.738 -0.209 0.000 1.332 55 Q HN 0.267 nan 8.270 nan 0.000 0.445 56 R N -0.227 120.297 120.500 0.041 0.000 3.878 56 R HA -0.247 4.093 4.340 0.000 0.000 0.446 56 R C 0.291 176.713 176.300 0.204 0.000 0.241 56 R CA 1.064 57.276 56.100 0.187 0.000 1.411 56 R CB -2.355 28.081 30.300 0.227 0.000 1.019 56 R HN 1.193 nan 8.270 nan 0.000 0.555 57 A N 0.141 123.103 122.820 0.236 0.000 6.861 57 A HA -0.096 4.224 4.320 0.000 0.000 0.278 57 A C 0.066 177.758 177.584 0.180 0.000 2.084 57 A CA 0.981 53.149 52.037 0.217 0.000 0.701 57 A CB -0.777 18.426 19.000 0.338 0.000 1.283 57 A HN 1.038 nan 8.150 nan 0.000 0.398 58 I N 0.215 120.779 120.570 -0.009 0.000 2.656 58 I HA 0.555 4.725 4.170 0.000 0.000 0.292 58 I C -2.484 173.423 176.117 -0.350 0.000 1.144 58 I CA -2.522 58.757 61.300 -0.035 0.000 1.038 58 I CB 2.309 40.285 38.000 -0.039 0.000 1.244 58 I HN 0.577 nan 8.210 nan 0.000 0.420 59 P HA 0.011 nan 4.420 nan 0.000 0.263 59 P C -1.414 175.703 177.300 -0.305 0.000 1.175 59 P CA 0.681 63.685 63.100 -0.159 0.000 0.761 59 P CB 0.037 31.702 31.700 -0.058 0.000 0.794 60 F N 2.831 122.785 119.950 0.007 0.000 2.375 60 F HA 0.334 4.861 4.527 0.000 0.000 0.361 60 F C 1.518 177.317 175.800 -0.002 0.000 1.117 60 F CA -0.434 57.571 58.000 0.008 0.000 1.037 60 F CB 1.478 40.476 39.000 -0.003 0.000 1.192 60 F HN 0.140 nan 8.300 nan 0.000 0.452 61 R N 0.919 121.501 120.500 0.137 0.000 2.062 61 R HA 0.010 4.350 4.340 0.000 0.000 0.229 61 R C 1.792 178.144 176.300 0.087 0.000 1.128 61 R CA 1.109 57.255 56.100 0.076 0.000 0.960 61 R CB -0.096 30.218 30.300 0.024 0.000 0.855 61 R HN 0.433 nan 8.270 nan 0.000 0.432 62 R N -1.997 118.579 120.500 0.126 0.000 2.573 62 R HA 0.203 4.543 4.340 0.000 0.000 0.224 62 R C -0.764 175.633 176.300 0.161 0.000 0.904 62 R CA -0.053 56.107 56.100 0.101 0.000 0.995 62 R CB 0.301 30.642 30.300 0.069 0.000 1.430 62 R HN 0.068 nan 8.270 nan 0.000 0.631 63 F N 2.962 122.930 119.950 0.030 0.000 2.425 63 F HA 0.306 4.833 4.527 0.000 0.000 0.354 63 F C -0.317 175.424 175.800 -0.098 0.000 1.162 63 F CA -1.101 56.882 58.000 -0.028 0.000 1.250 63 F CB 0.005 39.002 39.000 -0.005 0.000 1.579 63 F HN 0.211 nan 8.300 nan 0.000 0.589 64 N N 0.339 118.877 118.700 -0.270 0.000 2.241 64 N HA 0.099 4.839 4.740 0.000 0.000 0.238 64 N C -0.455 174.847 175.510 -0.346 0.000 1.244 64 N CA -0.281 52.593 53.050 -0.294 0.000 0.880 64 N CB -0.024 38.404 38.487 -0.098 0.000 1.179 64 N HN 0.141 nan 8.380 nan 0.000 0.513 65 S N -0.495 114.925 115.700 -0.466 0.000 2.558 65 S HA 0.070 4.540 4.470 0.000 0.000 0.288 65 S C 0.372 174.776 174.600 -0.327 0.000 1.318 65 S CA -0.718 57.276 58.200 -0.343 0.000 1.056 65 S CB 0.981 63.988 63.200 -0.320 0.000 0.853 65 S HN 0.223 nan 8.310 nan 0.000 0.505 66 S N 2.867 118.444 115.700 -0.206 0.000 2.510 66 S HA 0.417 4.887 4.470 0.000 0.000 0.279 66 S C 0.391 174.892 174.600 -0.165 0.000 1.284 66 S CA -0.420 57.679 58.200 -0.168 0.000 1.059 66 S CB -1.130 62.005 63.200 -0.109 0.000 0.901 66 S HN 0.803 nan 8.310 nan 0.000 0.491 67 I N 1.837 122.305 120.570 -0.170 0.000 9.256 67 I HA -0.232 3.938 4.170 0.000 0.000 0.140 67 I C 0.921 176.974 176.117 -0.107 0.000 1.871 67 I CA 0.513 61.712 61.300 -0.169 0.000 2.039 67 I CB -0.592 37.264 38.000 -0.241 0.000 3.985 67 I HN 0.768 nan 8.210 nan 0.000 0.170 68 G N 2.093 110.843 108.800 -0.084 0.000 2.975 68 G HA2 0.647 4.607 3.960 0.000 0.000 0.159 68 G HA3 0.647 4.607 3.960 0.000 0.000 0.159 68 G C -0.803 174.070 174.900 -0.044 0.000 1.525 68 G CA -0.198 44.874 45.100 -0.045 0.000 1.075 68 G HN 0.604 nan 8.290 nan 0.000 0.574 69 R N -0.217 120.271 120.500 -0.020 0.000 2.494 69 R HA 0.625 4.965 4.340 0.000 0.000 0.305 69 R C -0.664 175.637 176.300 0.002 0.000 0.959 69 R CA -0.290 55.802 56.100 -0.014 0.000 0.864 69 R CB 1.859 32.156 30.300 -0.005 0.000 1.159 69 R HN 0.738 nan 8.270 nan 0.000 0.446 70 T N -0.951 113.603 114.554 0.001 0.000 2.923 70 T HA 0.907 5.258 4.350 0.000 0.000 0.311 70 T C -0.459 174.259 174.700 0.029 0.000 1.183 70 T CA -0.402 61.709 62.100 0.019 0.000 1.020 70 T CB 2.255 71.114 68.868 -0.015 0.000 1.165 70 T HN 0.585 nan 8.240 nan 0.000 0.482 71 A N 1.182 124.034 122.820 0.054 0.000 5.274 71 A HA 0.829 5.149 4.320 0.000 0.000 0.127 71 A C -1.724 175.910 177.584 0.084 0.000 1.033 71 A CA -0.575 51.512 52.037 0.083 0.000 1.722 71 A CB 0.291 19.365 19.000 0.124 0.000 2.569 71 A HN 1.172 nan 8.150 nan 0.000 1.155 72 Q N -0.472 119.390 119.800 0.103 0.000 2.456 72 Q HA 0.709 5.049 4.340 0.000 0.000 0.284 72 Q C -0.144 175.926 176.000 0.115 0.000 1.061 72 Q CA -0.155 55.706 55.803 0.096 0.000 0.799 72 Q CB 1.272 30.057 28.738 0.078 0.000 1.445 72 Q HN 1.993 nan 8.270 nan 0.000 0.411 73 G N 0.122 108.994 108.800 0.121 0.000 2.696 73 G HA2 0.440 4.400 3.960 0.000 0.000 0.151 73 G HA3 0.440 4.400 3.960 0.000 0.000 0.151 73 G C -0.906 174.081 174.900 0.146 0.000 1.197 73 G CA -0.019 45.167 45.100 0.143 0.000 1.053 73 G HN 0.614 nan 8.290 nan 0.000 0.546 74 K N -1.001 119.508 120.400 0.182 0.000 1.939 74 K HA -0.201 4.119 4.320 0.000 0.000 0.165 74 K C 0.053 176.834 176.600 0.303 0.000 1.508 74 K CA 1.784 58.220 56.287 0.248 0.000 0.525 74 K CB -1.262 31.366 32.500 0.214 0.000 0.615 74 K HN 1.260 nan 8.250 nan 0.000 0.888 75 E N -1.433 118.932 120.200 0.275 0.000 2.386 75 E HA -0.184 4.166 4.350 0.000 0.000 0.263 75 E C -0.746 175.992 176.600 0.230 0.000 1.080 75 E CA 0.823 57.349 56.400 0.211 0.000 0.761 75 E CB -2.272 27.509 29.700 0.134 0.000 1.311 75 E HN 0.345 nan 8.360 nan 0.000 0.396 76 F N 1.134 121.113 119.950 0.048 0.000 2.404 76 F HA 0.450 4.977 4.527 0.000 0.000 0.359 76 F C 1.752 177.559 175.800 0.013 0.000 1.134 76 F CA 0.732 58.751 58.000 0.032 0.000 1.160 76 F CB 1.057 40.077 39.000 0.034 0.000 1.186 76 F HN 0.315 nan 8.300 nan 0.000 0.526 77 G N 2.441 111.243 108.800 0.004 0.000 2.184 77 G HA2 -0.152 3.808 3.960 0.000 0.000 0.264 77 G HA3 -0.152 3.808 3.960 0.000 0.000 0.264 77 G C -0.234 174.679 174.900 0.022 0.000 0.975 77 G CA 0.281 45.381 45.100 0.001 0.000 0.642 77 G HN 1.167 nan 8.290 nan 0.000 0.536 78 V N -5.146 114.796 119.914 0.046 0.000 3.165 78 V HA 0.982 5.102 4.120 0.000 0.000 0.309 78 V C 0.390 176.518 176.094 0.056 0.000 1.267 78 V CA 0.428 62.764 62.300 0.060 0.000 1.067 78 V CB 1.638 33.520 31.823 0.099 0.000 1.082 78 V HN 0.549 nan 8.190 nan 0.000 0.451 79 T N -0.807 113.779 114.554 0.054 0.000 3.328 79 T HA 0.318 4.668 4.350 0.000 0.000 0.297 79 T C -0.166 174.555 174.700 0.036 0.000 0.882 79 T CA -0.195 61.931 62.100 0.043 0.000 0.906 79 T CB -0.038 68.840 68.868 0.017 0.000 1.210 79 T HN 0.657 nan 8.240 nan 0.000 0.631 80 K N 2.526 122.949 120.400 0.038 0.000 2.530 80 K HA 0.779 5.099 4.320 0.000 0.000 0.230 80 K C -0.416 176.210 176.600 0.045 0.000 1.002 80 K CA -0.102 56.172 56.287 -0.022 0.000 1.014 80 K CB 1.304 33.737 32.500 -0.110 0.000 1.286 80 K HN 0.326 nan 8.250 nan 0.000 0.480 81 A N 2.647 125.509 122.820 0.071 0.000 2.279 81 A HA 0.725 5.046 4.320 0.000 0.000 0.303 81 A C -0.014 177.509 177.584 -0.102 0.000 1.108 81 A CA -0.456 51.683 52.037 0.169 0.000 0.830 81 A CB 0.711 19.836 19.000 0.208 0.000 1.106 81 A HN 0.666 nan 8.150 nan 0.000 0.493 82 R N -0.971 119.491 120.500 -0.063 0.000 3.460 82 R HA 0.581 4.921 4.340 0.000 0.000 0.219 82 R C -1.586 174.538 176.300 -0.292 0.000 1.633 82 R CA -0.351 55.397 56.100 -0.587 0.000 0.940 82 R CB 0.812 30.767 30.300 -0.574 0.000 1.845 82 R HN 0.956 nan 8.270 nan 0.000 0.528 83 W N 0.588 121.975 121.300 0.145 0.000 1.328 83 W HA 0.359 5.019 4.660 0.000 0.000 0.320 83 W C -2.818 173.779 176.519 0.131 0.000 0.959 83 W CA -1.351 56.073 57.345 0.131 0.000 1.207 83 W CB -0.730 28.770 29.460 0.066 0.000 1.304 83 W HN 0.202 nan 8.180 nan 0.000 0.408 84 P HA 0.515 nan 4.420 nan 0.000 0.297 84 P C 0.346 177.775 177.300 0.214 0.000 1.342 84 P CA -0.115 63.115 63.100 0.217 0.000 0.801 84 P CB 1.941 33.764 31.700 0.206 0.000 0.920 85 A N 3.048 125.982 122.820 0.189 0.000 2.308 85 A HA 0.043 4.363 4.320 0.000 0.000 0.217 85 A C 1.936 179.600 177.584 0.134 0.000 1.216 85 A CA 0.322 52.451 52.037 0.154 0.000 0.864 85 A CB -0.243 18.836 19.000 0.132 0.000 0.902 85 A HN 0.393 nan 8.150 nan 0.000 0.499 86 K N 0.481 120.963 120.400 0.137 0.000 2.057 86 K HA 0.004 4.324 4.320 0.000 0.000 0.206 86 K C 1.848 178.536 176.600 0.147 0.000 1.050 86 K CA 2.082 58.440 56.287 0.118 0.000 0.935 86 K CB -0.246 32.317 32.500 0.106 0.000 0.715 86 K HN 0.315 nan 8.250 nan 0.000 0.439 87 S N -0.377 115.431 115.700 0.179 0.000 2.496 87 S HA 0.000 4.470 4.470 0.000 0.000 0.224 87 S C 1.740 176.459 174.600 0.199 0.000 0.996 87 S CA 0.594 58.932 58.200 0.229 0.000 0.927 87 S CB 0.080 63.403 63.200 0.206 0.000 0.774 87 S HN 0.056 nan 8.310 nan 0.000 0.524 88 V N 2.007 122.016 119.914 0.158 0.000 2.358 88 V HA -0.123 3.997 4.120 0.000 0.000 0.246 88 V C 2.381 178.551 176.094 0.128 0.000 1.047 88 V CA 1.587 63.964 62.300 0.128 0.000 1.035 88 V CB -0.422 31.472 31.823 0.118 0.000 0.658 88 V HN 0.400 nan 8.190 nan 0.000 0.452 89 K N -0.652 119.833 120.400 0.141 0.000 2.097 89 K HA -0.188 4.132 4.320 0.000 0.000 0.205 89 K C 2.150 178.865 176.600 0.191 0.000 1.050 89 K CA 1.470 57.837 56.287 0.134 0.000 0.938 89 K CB -0.231 32.334 32.500 0.108 0.000 0.718 89 K HN 0.347 nan 8.250 nan 0.000 0.442 90 F N 1.072 121.040 119.950 0.030 0.000 2.134 90 F HA -0.133 4.395 4.527 0.000 0.000 0.299 90 F C 1.716 177.524 175.800 0.013 0.000 1.097 90 F CA 1.033 59.044 58.000 0.020 0.000 1.264 90 F CB -0.455 38.559 39.000 0.024 0.000 1.001 90 F HN -0.200 nan 8.300 nan 0.000 0.479 91 V N 0.148 120.077 119.914 0.025 0.000 2.788 91 V HA -0.153 3.967 4.120 0.000 0.000 0.251 91 V C 2.312 178.387 176.094 -0.032 0.000 1.068 91 V CA 1.135 63.365 62.300 -0.117 0.000 1.090 91 V CB -0.474 31.288 31.823 -0.101 0.000 0.710 91 V HN 0.266 nan 8.190 nan 0.000 0.467 92 Q N 0.561 120.382 119.800 0.035 0.000 2.172 92 Q HA -0.063 4.277 4.340 0.000 0.000 0.200 92 Q C 2.318 178.340 176.000 0.037 0.000 0.964 92 Q CA 1.654 57.481 55.803 0.040 0.000 0.855 92 Q CB -0.454 28.318 28.738 0.057 0.000 0.918 92 Q HN 0.661 nan 8.270 nan 0.000 0.444 93 G N 0.070 108.905 108.800 0.060 0.000 2.712 93 G HA2 -0.060 3.901 3.960 0.000 0.000 0.212 93 G HA3 -0.060 3.901 3.960 0.000 0.000 0.212 93 G C 1.386 176.306 174.900 0.034 0.000 1.142 93 G CA -0.105 45.032 45.100 0.063 0.000 0.789 93 G HN 0.213 nan 8.290 nan 0.000 0.535 94 L N -0.383 120.833 121.223 -0.013 0.000 2.168 94 L HA 0.273 4.613 4.340 0.000 0.000 0.203 94 L C 2.686 179.530 176.870 -0.043 0.000 1.078 94 L CA 0.427 55.231 54.840 -0.060 0.000 0.780 94 L CB -0.030 41.929 42.059 -0.166 0.000 0.939 94 L HN 0.169 nan 8.230 nan 0.000 0.451 95 L N -0.232 120.972 121.223 -0.032 0.000 2.093 95 L HA -0.233 4.107 4.340 0.000 0.000 0.208 95 L C 2.740 179.609 176.870 -0.003 0.000 1.085 95 L CA 1.370 56.199 54.840 -0.017 0.000 0.755 95 L CB -0.452 41.605 42.059 -0.003 0.000 0.904 95 L HN 0.445 nan 8.230 nan 0.000 0.435 96 Q N -0.302 119.502 119.800 0.005 0.000 2.119 96 Q HA -0.232 4.108 4.340 0.000 0.000 0.201 96 Q C 1.834 177.838 176.000 0.007 0.000 0.972 96 Q CA 1.776 57.585 55.803 0.010 0.000 0.847 96 Q CB -0.576 28.172 28.738 0.016 0.000 0.903 96 Q HN 0.520 nan 8.270 nan 0.000 0.433 97 N N 0.603 119.305 118.700 0.004 0.000 2.270 97 N HA -0.083 4.657 4.740 0.000 0.000 0.181 97 N C 1.559 177.068 175.510 -0.001 0.000 1.016 97 N CA 1.069 54.120 53.050 0.002 0.000 0.870 97 N CB 0.015 38.502 38.487 -0.000 0.000 0.979 97 N HN 0.404 nan 8.380 nan 0.000 0.431 98 A N 0.018 122.833 122.820 -0.007 0.000 2.123 98 A HA 0.282 4.602 4.320 0.000 0.000 0.214 98 A C 1.806 179.391 177.584 0.003 0.000 1.152 98 A CA 0.966 52.999 52.037 -0.007 0.000 0.728 98 A CB -0.081 18.908 19.000 -0.018 0.000 0.814 98 A HN 0.382 nan 8.150 nan 0.000 0.464 99 A N -1.586 121.238 122.820 0.005 0.000 2.390 99 A HA 0.639 4.959 4.320 0.000 0.000 0.232 99 A C 1.538 179.129 177.584 0.010 0.000 1.233 99 A CA 0.862 52.905 52.037 0.010 0.000 0.907 99 A CB -0.067 18.939 19.000 0.010 0.000 0.967 99 A HN 0.887 nan 8.150 nan 0.000 0.512 100 A N -0.697 122.129 122.820 0.009 0.000 2.508 100 A HA 0.274 4.594 4.320 0.000 0.000 0.250 100 A C 0.905 178.495 177.584 0.010 0.000 1.208 100 A CA 0.115 52.158 52.037 0.010 0.000 0.960 100 A CB 0.099 19.105 19.000 0.009 0.000 1.099 100 A HN 0.285 nan 8.150 nan 0.000 0.542 101 N N 0.220 118.926 118.700 0.010 0.000 2.220 101 N HA 0.241 4.981 4.740 0.000 0.000 0.195 101 N C 0.400 175.919 175.510 0.015 0.000 1.123 101 N CA 0.800 53.857 53.050 0.011 0.000 0.874 101 N CB 0.736 39.228 38.487 0.010 0.000 0.995 101 N HN 0.335 nan 8.380 nan 0.000 0.498 102 A N 0.532 123.361 122.820 0.015 0.000 3.158 102 A HA 0.510 4.830 4.320 0.000 0.000 0.319 102 A C 0.487 178.081 177.584 0.016 0.000 1.204 102 A CA -0.077 51.971 52.037 0.018 0.000 0.992 102 A CB 0.125 19.137 19.000 0.021 0.000 1.110 102 A HN 0.007 nan 8.150 nan 0.000 0.519 103 E N -0.525 119.684 120.200 0.014 0.000 2.490 103 E HA 0.259 4.609 4.350 0.000 0.000 0.184 103 E C 0.617 177.224 176.600 0.012 0.000 0.927 103 E CA 0.950 57.357 56.400 0.013 0.000 1.387 103 E CB 0.264 29.970 29.700 0.011 0.000 1.570 103 E HN 0.519 nan 8.360 nan 0.000 0.762 104 A N 0.938 123.766 122.820 0.013 0.000 2.571 104 A HA 0.170 4.490 4.320 0.000 0.000 0.274 104 A C 1.599 179.191 177.584 0.014 0.000 1.196 104 A CA 0.175 52.220 52.037 0.012 0.000 0.957 104 A CB -0.018 18.989 19.000 0.012 0.000 1.150 104 A HN 0.082 nan 8.150 nan 0.000 0.539 105 K N 0.038 120.448 120.400 0.016 0.000 2.057 105 K HA -0.045 4.275 4.320 0.000 0.000 0.206 105 K C 1.377 177.988 176.600 0.018 0.000 1.050 105 K CA 2.157 58.456 56.287 0.019 0.000 0.935 105 K CB -0.893 31.621 32.500 0.023 0.000 0.715 105 K HN 0.269 nan 8.250 nan 0.000 0.439 106 G N 0.365 109.174 108.800 0.016 0.000 2.944 106 G HA2 0.214 4.175 3.960 0.000 0.000 0.220 106 G HA3 0.214 4.175 3.960 0.000 0.000 0.220 106 G C 0.755 175.664 174.900 0.016 0.000 1.100 106 G CA 0.016 45.125 45.100 0.015 0.000 0.780 106 G HN 0.105 nan 8.290 nan 0.000 0.539 107 L N 1.214 122.447 121.223 0.017 0.000 4.126 107 L HA -0.290 4.050 4.340 0.000 0.000 0.053 107 L C 0.808 177.689 176.870 0.018 0.000 3.562 107 L CA 2.689 57.541 54.840 0.019 0.000 1.410 107 L CB -1.786 40.288 42.059 0.025 0.000 3.052 107 L HN 0.941 nan 8.230 nan 0.000 0.756 108 D N -3.994 116.418 120.400 0.021 0.000 10.737 108 D HA 0.293 4.933 4.640 0.000 0.000 0.342 108 D C -0.203 176.108 176.300 0.019 0.000 3.138 108 D CA 1.373 55.385 54.000 0.020 0.000 2.684 108 D CB -0.950 39.860 40.800 0.016 0.000 1.221 108 D HN 1.175 nan 8.370 nan 0.000 0.944 109 A N 0.860 123.692 122.820 0.020 0.000 2.533 109 A HA 0.415 4.735 4.320 0.000 0.000 0.180 109 A C 1.561 179.158 177.584 0.022 0.000 1.566 109 A CA 1.259 53.308 52.037 0.019 0.000 1.153 109 A CB -0.275 18.733 19.000 0.014 0.000 1.462 109 A HN 1.193 nan 8.150 nan 0.000 0.523 110 T N -1.742 112.826 114.554 0.024 0.000 3.311 110 T HA 0.318 4.668 4.350 0.000 0.000 0.202 110 T C 1.224 175.949 174.700 0.041 0.000 0.880 110 T CA 1.164 63.281 62.100 0.028 0.000 2.029 110 T CB -0.335 68.547 68.868 0.023 0.000 1.693 110 T HN 0.221 nan 8.240 nan 0.000 0.438 111 K N 0.087 120.515 120.400 0.046 0.000 1.824 111 K HA -0.175 4.145 4.320 0.000 0.000 0.120 111 K C 0.736 177.389 176.600 0.089 0.000 1.268 111 K CA 1.124 57.446 56.287 0.059 0.000 0.420 111 K CB -1.642 30.888 32.500 0.050 0.000 0.586 111 K HN 0.635 nan 8.250 nan 0.000 0.907 112 L N -2.468 118.814 121.223 0.099 0.000 7.603 112 L HA -0.281 4.059 4.340 0.000 0.000 0.092 112 L C 0.186 177.189 176.870 0.223 0.000 1.252 112 L CA 2.138 57.055 54.840 0.128 0.000 1.482 112 L CB -1.098 41.020 42.059 0.098 0.000 2.830 112 L HN 1.132 nan 8.230 nan 0.000 1.159 113 Y N -2.362 117.976 120.300 0.063 0.000 2.644 113 Y HA -0.066 4.484 4.550 0.000 0.000 0.022 113 Y C -0.342 175.590 175.900 0.054 0.000 1.899 113 Y CA 0.389 58.525 58.100 0.060 0.000 1.331 113 Y CB -0.330 38.160 38.460 0.050 0.000 1.992 113 Y HN 0.332 nan 8.280 nan 0.000 0.267 114 V N 8.216 127.911 119.914 -0.364 0.000 2.356 114 V HA 0.110 4.230 4.120 0.000 0.000 0.258 114 V C 1.039 177.054 176.094 -0.131 0.000 1.065 114 V CA 0.958 63.135 62.300 -0.205 0.000 0.935 114 V CB 0.859 32.532 31.823 -0.251 0.000 1.061 114 V HN 0.869 nan 8.190 nan 0.000 0.484 115 S N 3.223 119.046 115.700 0.206 0.000 2.355 115 S HA -0.079 4.391 4.470 0.000 0.000 0.222 115 S C 0.730 175.540 174.600 0.349 0.000 1.031 115 S CA 0.995 59.435 58.200 0.400 0.000 0.993 115 S CB -0.036 63.432 63.200 0.447 0.000 0.859 115 S HN 0.864 nan 8.310 nan 0.000 0.453 116 H N -1.021 118.114 119.070 0.108 0.000 3.079 116 H HA 0.560 5.117 4.556 0.000 0.000 0.356 116 H C -1.710 173.563 175.328 -0.091 0.000 1.221 116 H CA -0.603 55.468 56.048 0.037 0.000 1.185 116 H CB 1.543 31.381 29.762 0.126 0.000 1.882 116 H HN 0.368 nan 8.280 nan 0.000 0.543 117 I N 3.505 123.872 120.570 -0.337 0.000 2.775 117 I HA 0.282 4.452 4.170 0.000 0.000 0.295 117 I C -1.939 174.000 176.117 -0.296 0.000 1.287 117 I CA -0.383 60.786 61.300 -0.219 0.000 1.029 117 I CB 2.282 40.160 38.000 -0.203 0.000 1.282 117 I HN 0.722 nan 8.210 nan 0.000 0.426 118 Q N 6.071 125.807 119.800 -0.107 0.000 2.377 118 Q HA 0.666 5.006 4.340 0.000 0.000 0.279 118 Q C -2.158 173.839 176.000 -0.005 0.000 1.049 118 Q CA -0.874 54.902 55.803 -0.045 0.000 0.825 118 Q CB 2.966 31.770 28.738 0.110 0.000 1.401 118 Q HN 0.480 nan 8.270 nan 0.000 0.404 119 V N 1.673 121.612 119.914 0.042 0.000 2.680 119 V HA 0.575 4.695 4.120 0.000 0.000 0.309 119 V C -1.499 174.718 176.094 0.206 0.000 1.052 119 V CA -0.539 61.835 62.300 0.123 0.000 0.908 119 V CB 2.150 34.069 31.823 0.161 0.000 1.001 119 V HN 0.944 nan 8.190 nan 0.000 0.431 120 N N 3.485 122.267 118.700 0.136 0.000 2.362 120 N HA 0.472 5.212 4.740 0.000 0.000 0.299 120 N C -1.293 174.090 175.510 -0.211 0.000 1.170 120 N CA -0.730 52.319 53.050 -0.001 0.000 0.825 120 N CB 1.635 40.031 38.487 -0.151 0.000 1.299 120 N HN 0.742 nan 8.380 nan 0.000 0.502 121 Q N 1.026 120.559 119.800 -0.445 0.000 2.349 121 Q HA 0.408 4.748 4.340 0.000 0.000 0.254 121 Q C -0.101 175.686 176.000 -0.355 0.000 0.980 121 Q CA -0.478 54.833 55.803 -0.820 0.000 0.924 121 Q CB 0.939 29.235 28.738 -0.736 0.000 1.209 121 Q HN 0.867 nan 8.270 nan 0.000 0.445 122 A N 5.766 128.436 122.820 -0.249 0.000 1.861 122 A HA 0.183 4.504 4.320 0.000 0.000 0.212 122 A C -1.613 176.017 177.584 0.076 0.000 1.199 122 A CA 1.063 53.109 52.037 0.015 0.000 0.613 122 A CB -0.225 18.833 19.000 0.096 0.000 0.846 122 A HN 0.781 nan 8.150 nan 0.000 0.446 123 P HA 0.416 nan 4.420 nan 0.000 0.267 123 P C -1.428 175.785 177.300 -0.144 0.000 1.052 123 P CA -0.142 62.894 63.100 -0.108 0.000 0.631 123 P CB 0.588 32.253 31.700 -0.058 0.000 1.684 124 K N -0.109 120.232 120.400 -0.099 0.000 2.397 124 K HA 0.462 4.782 4.320 0.000 0.000 0.253 124 K C -0.421 176.128 176.600 -0.085 0.000 0.932 124 K CA -0.303 55.932 56.287 -0.087 0.000 0.795 124 K CB 1.493 33.954 32.500 -0.065 0.000 1.159 124 K HN 0.169 nan 8.250 nan 0.000 0.424 125 Q N 2.561 122.301 119.800 -0.101 0.000 2.364 125 Q HA 0.138 4.478 4.340 0.000 0.000 0.267 125 Q C -0.259 175.660 176.000 -0.135 0.000 0.999 125 Q CA 0.191 55.925 55.803 -0.115 0.000 0.886 125 Q CB 0.671 29.327 28.738 -0.137 0.000 1.243 125 Q HN 0.401 nan 8.270 nan 0.000 0.415 126 R N 1.913 122.348 120.500 -0.108 0.000 2.439 126 R HA 0.677 5.018 4.340 0.000 0.000 0.310 126 R C -0.699 175.550 176.300 -0.086 0.000 0.955 126 R CA -0.712 55.332 56.100 -0.092 0.000 0.853 126 R CB 1.715 31.981 30.300 -0.057 0.000 1.171 126 R HN 0.578 nan 8.270 nan 0.000 0.449 127 R N 1.540 121.986 120.500 -0.090 0.000 2.810 127 R HA 0.572 4.912 4.340 0.000 0.000 0.266 127 R C -0.788 175.535 176.300 0.038 0.000 1.061 127 R CA -1.136 54.942 56.100 -0.036 0.000 0.943 127 R CB 2.367 32.620 30.300 -0.079 0.000 1.237 127 R HN 0.585 nan 8.270 nan 0.000 0.459 128 R N -0.433 120.106 120.500 0.066 0.000 2.808 128 R HA 0.492 4.832 4.340 0.000 0.000 0.272 128 R C -1.194 175.006 176.300 -0.167 0.000 0.995 128 R CA -0.874 55.201 56.100 -0.042 0.000 0.917 128 R CB 2.450 32.660 30.300 -0.149 0.000 1.217 128 R HN 0.478 nan 8.270 nan 0.000 0.471 129 T N 1.274 115.680 114.554 -0.247 0.000 2.881 129 T HA 0.422 4.772 4.350 0.000 0.000 0.291 129 T C -1.012 173.498 174.700 -0.317 0.000 0.990 129 T CA -0.573 61.324 62.100 -0.338 0.000 0.976 129 T CB 0.308 69.040 68.868 -0.226 0.000 0.970 129 T HN 0.308 nan 8.240 nan 0.000 0.438 130 Y N 3.498 123.782 120.300 -0.026 0.000 2.578 130 Y HA 0.413 4.963 4.550 0.000 0.000 0.339 130 Y C 1.577 177.462 175.900 -0.025 0.000 1.231 130 Y CA -0.170 57.918 58.100 -0.020 0.000 1.461 130 Y CB 0.616 39.060 38.460 -0.027 0.000 1.323 130 Y HN 0.685 nan 8.280 nan 0.000 0.590 131 R N 0.816 121.396 120.500 0.133 0.000 4.948 131 R HA 0.732 5.072 4.340 0.000 0.000 0.106 131 R C -1.234 175.089 176.300 0.038 0.000 1.250 131 R CA 0.175 56.316 56.100 0.068 0.000 0.850 131 R CB 0.491 30.817 30.300 0.043 0.000 1.132 131 R HN 0.672 nan 8.270 nan 0.000 0.391 132 A N -0.015 122.828 122.820 0.039 0.000 2.488 132 A HA 0.538 4.858 4.320 0.000 0.000 0.298 132 A C -1.342 176.273 177.584 0.051 0.000 1.044 132 A CA -0.380 51.644 52.037 -0.022 0.000 0.693 132 A CB 0.793 19.829 19.000 0.061 0.000 1.272 132 A HN 0.794 nan 8.150 nan 0.000 0.402 133 H N 0.701 119.788 119.070 0.029 0.000 2.791 133 H HA -0.169 4.387 4.556 0.000 0.000 0.302 133 H C 1.453 176.799 175.328 0.029 0.000 1.198 133 H CA 1.966 58.028 56.048 0.024 0.000 1.145 133 H CB -1.267 28.506 29.762 0.018 0.000 1.385 133 H HN 2.514 nan 8.280 nan 0.000 0.409 134 G N -0.670 108.184 108.800 0.091 0.000 2.184 134 G HA2 -0.390 3.570 3.960 0.000 0.000 0.264 134 G HA3 -0.390 3.570 3.960 0.000 0.000 0.264 134 G C 0.444 175.396 174.900 0.085 0.000 0.975 134 G CA 0.382 45.532 45.100 0.084 0.000 0.642 134 G HN 0.636 nan 8.290 nan 0.000 0.536 135 R N -0.448 120.107 120.500 0.092 0.000 2.486 135 R HA 0.808 5.148 4.340 0.000 0.000 0.286 135 R C -0.272 176.067 176.300 0.065 0.000 0.999 135 R CA -0.492 55.652 56.100 0.072 0.000 0.993 135 R CB 1.701 32.045 30.300 0.073 0.000 1.084 135 R HN 0.324 nan 8.270 nan 0.000 0.487 136 I N 1.270 121.864 120.570 0.041 0.000 2.752 136 I HA 0.258 4.428 4.170 0.000 0.000 0.295 136 I C -1.441 174.676 176.117 -0.001 0.000 1.219 136 I CA -0.786 60.522 61.300 0.014 0.000 1.030 136 I CB 2.457 40.458 38.000 0.002 0.000 1.259 136 I HN 0.584 nan 8.210 nan 0.000 0.423 137 N N 4.087 122.777 118.700 -0.016 0.000 2.459 137 N HA 0.463 5.203 4.740 0.000 0.000 0.288 137 N C -1.259 174.252 175.510 0.001 0.000 1.186 137 N CA -0.538 52.512 53.050 -0.001 0.000 0.917 137 N CB 1.296 39.787 38.487 0.007 0.000 1.219 137 N HN 0.318 nan 8.380 nan 0.000 0.525 138 K N 0.975 121.389 120.400 0.024 0.000 2.319 138 K HA 0.170 4.490 4.320 0.000 0.000 0.265 138 K C -1.093 175.576 176.600 0.115 0.000 1.000 138 K CA 0.264 56.578 56.287 0.045 0.000 0.943 138 K CB 0.188 32.708 32.500 0.033 0.000 0.950 138 K HN 0.551 nan 8.250 nan 0.000 0.485 139 Y N 0.452 120.726 120.300 -0.044 0.000 2.479 139 Y HA 0.236 4.786 4.550 0.000 0.000 0.338 139 Y C -1.368 174.517 175.900 -0.026 0.000 1.055 139 Y CA -0.815 57.263 58.100 -0.038 0.000 1.023 139 Y CB 1.651 40.075 38.460 -0.061 0.000 1.287 139 Y HN 0.768 nan 8.280 nan 0.000 0.447 140 E N 3.329 123.363 120.200 -0.276 0.000 2.248 140 E HA 0.588 4.939 4.350 0.000 0.000 0.267 140 E C -1.625 174.658 176.600 -0.528 0.000 0.877 140 E CA -1.227 54.956 56.400 -0.361 0.000 0.759 140 E CB 2.242 31.867 29.700 -0.124 0.000 1.182 140 E HN 0.418 nan 8.360 nan 0.000 0.418 141 S N 1.768 117.183 115.700 -0.475 0.000 2.498 141 S HA 0.304 4.774 4.470 0.000 0.000 0.324 141 S C -0.682 173.824 174.600 -0.156 0.000 1.071 141 S CA -0.748 57.276 58.200 -0.294 0.000 1.113 141 S CB 1.327 64.364 63.200 -0.272 0.000 0.976 141 S HN 0.479 nan 8.310 nan 0.000 0.462 142 S N 5.826 121.481 115.700 -0.076 0.000 2.513 142 S HA 0.566 5.036 4.470 0.000 0.000 0.276 142 S C -2.204 172.374 174.600 -0.037 0.000 1.254 142 S CA -0.828 57.353 58.200 -0.032 0.000 1.053 142 S CB 0.873 64.094 63.200 0.036 0.000 0.958 142 S HN 0.527 nan 8.310 nan 0.000 0.491 143 P HA 0.686 nan 4.420 nan 0.000 0.293 143 P C -1.141 176.132 177.300 -0.045 0.000 1.303 143 P CA -0.907 62.148 63.100 -0.075 0.000 0.972 143 P CB 1.988 33.650 31.700 -0.063 0.000 1.377 144 S N -1.850 113.824 115.700 -0.043 0.000 2.565 144 S HA 0.410 4.880 4.470 0.000 0.000 0.269 144 S C -1.812 172.882 174.600 0.157 0.000 1.153 144 S CA -0.480 57.773 58.200 0.089 0.000 0.835 144 S CB 0.986 64.393 63.200 0.345 0.000 1.122 144 S HN 0.690 nan 8.310 nan 0.000 0.462 145 H N 0.946 120.031 119.070 0.026 0.000 2.609 145 H HA 0.803 5.359 4.556 0.000 0.000 0.344 145 H C -1.199 174.136 175.328 0.011 0.000 1.040 145 H CA -0.568 55.434 56.048 -0.076 0.000 1.216 145 H CB 0.876 30.383 29.762 -0.426 0.000 1.529 145 H HN 0.557 nan 8.280 nan 0.000 0.519 146 I N 3.499 124.229 120.570 0.266 0.000 3.042 146 I HA 0.386 4.556 4.170 0.000 0.000 0.310 146 I C -1.341 174.803 176.117 0.044 0.000 1.117 146 I CA -0.588 60.757 61.300 0.076 0.000 1.003 146 I CB 2.227 40.121 38.000 -0.177 0.000 1.228 146 I HN 0.733 nan 8.210 nan 0.000 0.443 147 E N 5.167 125.350 120.200 -0.027 0.000 2.308 147 E HA 0.528 4.878 4.350 0.000 0.000 0.275 147 E C -1.805 174.741 176.600 -0.091 0.000 0.890 147 E CA -0.721 55.655 56.400 -0.041 0.000 0.754 147 E CB 3.133 32.818 29.700 -0.025 0.000 1.207 147 E HN 0.319 nan 8.360 nan 0.000 0.426 148 L N 2.644 123.798 121.223 -0.116 0.000 2.455 148 L HA 0.665 5.006 4.340 0.000 0.000 0.264 148 L C -1.716 175.056 176.870 -0.163 0.000 0.968 148 L CA -0.752 54.006 54.840 -0.136 0.000 0.827 148 L CB 2.109 44.093 42.059 -0.124 0.000 1.317 148 L HN 0.478 nan 8.230 nan 0.000 0.407 149 V N 2.555 122.350 119.914 -0.199 0.000 3.120 149 V HA 0.950 5.070 4.120 0.000 0.000 0.303 149 V C -0.927 175.127 176.094 -0.067 0.000 1.238 149 V CA -0.374 61.779 62.300 -0.245 0.000 1.008 149 V CB 1.294 32.647 31.823 -0.784 0.000 1.064 149 V HN 1.026 nan 8.190 nan 0.000 0.434 150 V N -0.828 119.127 119.914 0.069 0.000 3.160 150 V HA 1.030 5.150 4.120 0.000 0.000 0.310 150 V C -0.446 175.777 176.094 0.215 0.000 1.181 150 V CA -0.419 61.964 62.300 0.139 0.000 1.047 150 V CB 2.016 33.887 31.823 0.080 0.000 1.068 150 V HN 1.166 nan 8.190 nan 0.000 0.441 151 T N 0.771 115.447 114.554 0.204 0.000 2.956 151 T HA 0.435 4.785 4.350 0.000 0.000 0.312 151 T C -0.833 173.944 174.700 0.129 0.000 1.151 151 T CA -0.602 61.595 62.100 0.162 0.000 1.024 151 T CB 1.753 70.709 68.868 0.147 0.000 1.140 151 T HN 0.901 nan 8.240 nan 0.000 0.473 152 E N 1.708 121.959 120.200 0.085 0.000 2.415 152 E HA 0.262 4.612 4.350 0.000 0.000 0.263 152 E C -0.318 176.312 176.600 0.050 0.000 0.995 152 E CA 0.036 56.475 56.400 0.065 0.000 0.915 152 E CB 0.605 30.330 29.700 0.042 0.000 0.951 152 E HN 0.179 nan 8.360 nan 0.000 0.449 153 K N 0.000 120.430 120.400 0.049 0.000 2.780 153 K HA 0.000 4.320 4.320 0.000 0.000 0.191 153 K CA 0.000 56.295 56.287 0.013 0.000 0.838 153 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 153 K HN 0.000 nan 8.250 nan 0.000 0.543