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 3kkq_1_A DATA FIRST_RESID 9 DATA SEQUENCE ENLPTYKLVV VGDGGVGKSA LTIQFFQKIF VDDYDPTIED SYLKHTEIDN DATA SEQUENCE QWAILDVLDT AGQEEFSAMR EQYMRTGDGF LIVYSVTDKA SFEHVDRFHQ DATA SEQUENCE LILRVKDRES FPMILVANKV DLMHLRKVTR DQGKEMATKY NIPYIETSAK DATA SEQUENCE DPPLNVDKTF HDLVRVIRQQ 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.609 176.600 0.015 0.000 1.382 9 E CA 0.000 56.410 56.400 0.017 0.000 0.976 9 E CB 0.000 29.715 29.700 0.025 0.000 0.812 10 N N 2.505 121.216 118.700 0.018 0.000 2.546 10 N HA 0.268 5.049 4.740 0.067 0.000 0.238 10 N C -1.234 174.280 175.510 0.007 0.000 0.984 10 N CA -0.571 52.484 53.050 0.008 0.000 0.935 10 N CB 1.045 39.535 38.487 0.004 0.000 1.122 10 N HN 0.412 nan 8.380 nan 0.000 0.510 11 L N 4.846 126.072 121.223 0.005 0.000 2.278 11 L HA 0.379 4.760 4.340 0.067 0.000 0.287 11 L C -1.734 175.090 176.870 -0.077 0.000 1.072 11 L CA -1.503 53.337 54.840 0.000 0.000 0.819 11 L CB 0.323 42.407 42.059 0.041 0.000 1.176 11 L HN 0.365 nan 8.230 nan 0.000 0.435 12 P HA 0.278 nan 4.420 nan 0.000 0.281 12 P C -0.950 176.102 177.300 -0.413 0.000 1.249 12 P CA -0.500 62.425 63.100 -0.293 0.000 0.810 12 P CB 0.940 32.390 31.700 -0.416 0.000 1.008 13 T N 1.980 116.321 114.554 -0.356 0.000 2.795 13 T HA 0.365 4.756 4.350 0.067 0.000 0.282 13 T C -0.717 173.784 174.700 -0.333 0.000 0.980 13 T CA 0.057 61.987 62.100 -0.283 0.000 1.012 13 T CB 0.056 68.853 68.868 -0.118 0.000 0.936 13 T HN 0.165 nan 8.240 nan 0.000 0.457 14 Y N 2.228 122.560 120.300 0.052 0.000 2.369 14 Y HA 0.403 4.993 4.550 0.066 0.000 0.337 14 Y C 0.537 176.489 175.900 0.088 0.000 0.961 14 Y CA -1.183 56.953 58.100 0.059 0.000 1.186 14 Y CB 0.940 39.436 38.460 0.060 0.000 1.139 14 Y HN 0.427 nan 8.280 nan 0.000 0.494 15 K N 5.279 125.804 120.400 0.208 0.000 2.267 15 K HA 0.530 4.891 4.320 0.067 0.000 0.282 15 K C -1.427 175.259 176.600 0.143 0.000 1.078 15 K CA -0.204 56.191 56.287 0.180 0.000 0.903 15 K CB 0.235 32.790 32.500 0.092 0.000 1.111 15 K HN 0.713 nan 8.250 nan 0.000 0.475 16 L N 4.473 125.801 121.223 0.175 0.000 2.346 16 L HA 0.529 4.909 4.340 0.067 0.000 0.276 16 L C -0.783 176.107 176.870 0.034 0.000 1.006 16 L CA -1.354 53.527 54.840 0.067 0.000 0.817 16 L CB 1.931 44.084 42.059 0.157 0.000 1.272 16 L HN 0.274 nan 8.230 nan 0.000 0.421 17 V N 3.312 123.138 119.914 -0.147 0.000 2.487 17 V HA 0.378 4.539 4.120 0.067 0.000 0.298 17 V C -0.086 176.022 176.094 0.023 0.000 1.028 17 V CA -0.701 61.551 62.300 -0.079 0.000 0.860 17 V CB 2.216 33.947 31.823 -0.154 0.000 0.991 17 V HN 0.440 nan 8.190 nan 0.000 0.427 18 V N 6.016 125.957 119.914 0.045 0.000 2.350 18 V HA 0.574 4.735 4.120 0.067 0.000 0.276 18 V C 0.076 176.178 176.094 0.014 0.000 1.028 18 V CA -0.376 61.936 62.300 0.020 0.000 0.860 18 V CB 1.348 33.192 31.823 0.035 0.000 0.990 18 V HN 0.765 nan 8.190 nan 0.000 0.453 19 V N 2.151 122.038 119.914 -0.044 0.000 3.074 19 V HA 1.165 5.325 4.120 0.067 0.000 0.314 19 V C 0.070 175.853 176.094 -0.518 0.000 1.117 19 V CA -0.097 62.083 62.300 -0.201 0.000 1.014 19 V CB 1.670 33.422 31.823 -0.119 0.000 1.057 19 V HN 1.384 nan 8.190 nan 0.000 0.438 20 G N 0.821 109.082 108.800 -0.899 0.000 2.353 20 G HA2 0.299 4.299 3.960 0.067 0.000 0.308 20 G HA3 0.299 4.299 3.960 0.067 0.000 0.308 20 G C -1.627 173.174 174.900 -0.165 0.000 1.418 20 G CA -0.655 43.953 45.100 -0.819 0.000 0.966 20 G HN 0.929 nan 8.290 nan 0.000 0.638 21 D N -0.157 120.345 120.400 0.170 0.000 2.390 21 D HA 0.442 5.122 4.640 0.067 0.000 0.236 21 D C 1.391 177.798 176.300 0.178 0.000 1.189 21 D CA 1.260 55.439 54.000 0.298 0.000 0.887 21 D CB 0.559 41.566 40.800 0.346 0.000 1.198 21 D HN 0.792 nan 8.370 nan 0.000 0.444 22 G N -0.727 108.178 108.800 0.175 0.000 2.414 22 G HA2 0.363 4.364 3.960 0.067 0.000 0.236 22 G HA3 0.363 4.364 3.960 0.067 0.000 0.236 22 G C 1.059 176.035 174.900 0.126 0.000 1.293 22 G CA 0.066 45.248 45.100 0.136 0.000 0.869 22 G HN 0.790 nan 8.290 nan 0.000 0.556 23 G N -0.176 108.692 108.800 0.112 0.000 2.176 23 G HA2 -0.229 3.771 3.960 0.067 0.000 0.253 23 G HA3 -0.229 3.771 3.960 0.067 0.000 0.253 23 G C 1.273 176.234 174.900 0.100 0.000 0.979 23 G CA 0.909 46.071 45.100 0.105 0.000 0.641 23 G HN 1.968 nan 8.290 nan 0.000 0.530 24 V N -2.354 117.618 119.914 0.095 0.000 2.871 24 V HA 0.542 4.702 4.120 0.067 0.000 0.256 24 V C 1.909 178.035 176.094 0.053 0.000 1.082 24 V CA 1.848 64.195 62.300 0.079 0.000 1.105 24 V CB -0.047 31.824 31.823 0.081 0.000 0.713 24 V HN 2.252 nan 8.190 nan 0.000 0.473 25 G N 0.012 108.851 108.800 0.065 0.000 2.151 25 G HA2 -0.180 3.821 3.960 0.067 0.000 0.140 25 G HA3 -0.180 3.821 3.960 0.067 0.000 0.140 25 G C 0.539 175.469 174.900 0.050 0.000 1.020 25 G CA 0.224 45.366 45.100 0.070 0.000 0.688 25 G HN 0.451 nan 8.290 nan 0.000 0.500 26 K N 0.590 121.014 120.400 0.040 0.000 2.032 26 K HA -0.066 4.295 4.320 0.067 0.000 0.209 26 K C 2.588 179.209 176.600 0.036 0.000 1.048 26 K CA 1.816 58.122 56.287 0.031 0.000 0.927 26 K CB -0.240 32.278 32.500 0.029 0.000 0.712 26 K HN 0.306 nan 8.250 nan 0.000 0.441 27 S N 0.880 116.595 115.700 0.025 0.000 2.355 27 S HA -0.117 4.394 4.470 0.067 0.000 0.222 27 S C 2.188 176.731 174.600 -0.096 0.000 1.031 27 S CA 1.145 59.293 58.200 -0.087 0.000 0.993 27 S CB -0.252 62.873 63.200 -0.124 0.000 0.859 27 S HN 0.438 nan 8.310 nan 0.000 0.453 28 A N 1.499 124.322 122.820 0.006 0.000 1.908 28 A HA -0.040 4.321 4.320 0.067 0.000 0.218 28 A C 2.132 179.783 177.584 0.112 0.000 1.181 28 A CA 1.228 53.315 52.037 0.083 0.000 0.627 28 A CB -0.770 18.371 19.000 0.234 0.000 0.818 28 A HN 0.444 nan 8.150 nan 0.000 0.445 29 L N -0.903 120.381 121.223 0.100 0.000 2.056 29 L HA -0.152 4.228 4.340 0.067 0.000 0.207 29 L C 2.807 179.783 176.870 0.176 0.000 1.078 29 L CA 1.782 56.701 54.840 0.132 0.000 0.749 29 L CB -0.804 41.315 42.059 0.100 0.000 0.901 29 L HN 0.351 nan 8.230 nan 0.000 0.433 30 T N 0.000 114.625 114.554 0.118 0.000 2.777 30 T HA -0.103 4.288 4.350 0.067 0.000 0.266 30 T C 1.900 176.538 174.700 -0.104 0.000 1.040 30 T CA 1.248 63.365 62.100 0.028 0.000 1.141 30 T CB -0.163 68.664 68.868 -0.067 0.000 0.868 30 T HN 0.179 nan 8.240 nan 0.000 0.444 31 I N 0.933 121.430 120.570 -0.122 0.000 2.315 31 I HA -0.165 4.046 4.170 0.067 0.000 0.248 31 I C 2.793 178.910 176.117 -0.000 0.000 1.117 31 I CA 1.022 62.272 61.300 -0.083 0.000 1.404 31 I CB -0.335 37.604 38.000 -0.103 0.000 1.071 31 I HN 0.163 nan 8.210 nan 0.000 0.419 32 Q N 1.016 120.842 119.800 0.042 0.000 2.096 32 Q HA -0.259 4.121 4.340 0.067 0.000 0.204 32 Q C 2.075 178.076 176.000 0.001 0.000 0.982 32 Q CA 2.018 57.855 55.803 0.057 0.000 0.850 32 Q CB -0.566 28.232 28.738 0.101 0.000 0.901 32 Q HN 0.531 nan 8.270 nan 0.000 0.422 33 F N -1.030 118.787 119.950 -0.222 0.000 2.102 33 F HA -0.177 4.391 4.527 0.067 0.000 0.298 33 F C 1.334 176.825 175.800 -0.514 0.000 1.105 33 F CA 1.379 59.094 58.000 -0.475 0.000 1.239 33 F CB -0.092 38.325 39.000 -0.970 0.000 0.991 33 F HN 0.137 nan 8.300 nan 0.000 0.474 34 F N -0.407 119.292 119.950 -0.417 0.000 2.335 34 F HA -0.019 4.547 4.527 0.066 0.000 0.296 34 F C 2.116 177.787 175.800 -0.215 0.000 1.091 34 F CA 0.756 58.521 58.000 -0.392 0.000 1.399 34 F CB -0.213 38.618 39.000 -0.283 0.000 1.067 34 F HN -0.025 nan 8.300 nan 0.000 0.520 35 Q N -0.210 119.603 119.800 0.021 0.000 2.214 35 Q HA 0.105 4.486 4.340 0.067 0.000 0.229 35 Q C 0.178 176.178 176.000 -0.000 0.000 0.835 35 Q CA 0.142 55.964 55.803 0.031 0.000 0.953 35 Q CB 0.544 29.324 28.738 0.070 0.000 1.131 35 Q HN 0.304 nan 8.270 nan 0.000 0.501 36 K N 1.012 121.396 120.400 -0.028 0.000 3.071 36 K HA -0.189 4.172 4.320 0.067 0.000 0.265 36 K C -0.004 176.612 176.600 0.028 0.000 1.060 36 K CA 0.728 57.006 56.287 -0.015 0.000 0.767 36 K CB -2.194 30.285 32.500 -0.035 0.000 1.241 36 K HN 0.389 nan 8.250 nan 0.000 0.486 37 I N -3.639 116.963 120.570 0.054 0.000 2.828 37 I HA 0.575 4.785 4.170 0.067 0.000 0.302 37 I C -0.331 175.878 176.117 0.155 0.000 1.101 37 I CA -1.411 59.942 61.300 0.089 0.000 1.031 37 I CB 1.478 39.515 38.000 0.063 0.000 1.231 37 I HN -0.131 nan 8.210 nan 0.000 0.427 38 F N 5.730 125.687 119.950 0.012 0.000 2.404 38 F HA 0.645 5.211 4.527 0.066 0.000 0.358 38 F C -0.838 174.980 175.800 0.031 0.000 1.120 38 F CA -0.757 57.252 58.000 0.016 0.000 1.144 38 F CB 1.197 40.205 39.000 0.013 0.000 1.133 38 F HN 0.248 nan 8.300 nan 0.000 0.495 39 V N 7.262 126.928 119.914 -0.413 0.000 2.370 39 V HA 0.195 4.355 4.120 0.067 0.000 0.283 39 V C 0.070 175.773 176.094 -0.652 0.000 1.023 39 V CA -0.525 61.541 62.300 -0.391 0.000 0.857 39 V CB 1.380 33.143 31.823 -0.100 0.000 0.985 39 V HN 0.756 nan 8.190 nan 0.000 0.443 40 D N 2.251 122.288 120.400 -0.606 0.000 2.369 40 D HA -0.003 4.678 4.640 0.067 0.000 0.211 40 D C 0.508 176.717 176.300 -0.151 0.000 1.077 40 D CA 0.140 53.843 54.000 -0.494 0.000 0.842 40 D CB 0.347 40.903 40.800 -0.406 0.000 0.947 40 D HN 0.627 nan 8.370 nan 0.000 0.509 41 D N -1.025 119.328 120.400 -0.079 0.000 2.740 41 D HA 0.032 4.712 4.640 0.067 0.000 0.301 41 D C -0.604 175.714 176.300 0.031 0.000 1.408 41 D CA -0.860 53.133 54.000 -0.013 0.000 0.808 41 D CB -1.433 39.352 40.800 -0.025 0.000 1.128 41 D HN 0.087 nan 8.370 nan 0.000 0.465 42 Y N 2.131 122.400 120.300 -0.051 0.000 2.544 42 Y HA 0.153 4.738 4.550 0.059 0.000 0.330 42 Y C 0.712 176.614 175.900 0.004 0.000 1.136 42 Y CA -0.349 57.741 58.100 -0.017 0.000 1.417 42 Y CB 0.474 38.931 38.460 -0.004 0.000 1.229 42 Y HN -0.043 nan 8.280 nan 0.000 0.532 43 D N 8.319 128.479 120.400 -0.399 0.000 2.662 43 D HA -0.084 4.597 4.640 0.067 0.000 0.233 43 D C -1.761 174.498 176.300 -0.069 0.000 1.129 43 D CA -0.665 53.197 54.000 -0.230 0.000 0.851 43 D CB 1.356 41.973 40.800 -0.306 0.000 1.152 43 D HN 0.442 nan 8.370 nan 0.000 0.507 44 P HA -0.094 nan 4.420 nan 0.000 0.223 44 P C 1.052 178.403 177.300 0.086 0.000 1.144 44 P CA 1.230 64.378 63.100 0.081 0.000 0.783 44 P CB 0.155 31.897 31.700 0.070 0.000 0.771 45 T N -4.983 109.600 114.554 0.047 0.000 3.040 45 T HA 0.206 4.596 4.350 0.067 0.000 0.250 45 T C 0.623 175.361 174.700 0.063 0.000 1.058 45 T CA -0.112 62.026 62.100 0.064 0.000 0.988 45 T CB -0.479 68.419 68.868 0.050 0.000 0.993 45 T HN -0.066 nan 8.240 nan 0.000 0.519 46 I N 2.145 122.739 120.570 0.040 0.000 2.352 46 I HA 0.343 4.554 4.170 0.067 0.000 0.290 46 I C 0.148 176.367 176.117 0.170 0.000 1.036 46 I CA -0.551 60.779 61.300 0.049 0.000 1.336 46 I CB 1.237 39.181 38.000 -0.094 0.000 1.407 46 I HN 0.252 nan 8.210 nan 0.000 0.497 47 E N 6.431 126.704 120.200 0.122 0.000 2.175 47 E HA 0.316 4.706 4.350 0.067 0.000 0.278 47 E C -1.365 175.280 176.600 0.076 0.000 0.969 47 E CA -0.581 55.886 56.400 0.112 0.000 0.796 47 E CB 1.185 30.930 29.700 0.074 0.000 1.104 47 E HN 0.497 nan 8.360 nan 0.000 0.395 48 D N 2.068 122.508 120.400 0.067 0.000 2.601 48 D HA 0.246 4.927 4.640 0.067 0.000 0.230 48 D C -0.903 175.321 176.300 -0.126 0.000 1.106 48 D CA -0.521 53.437 54.000 -0.071 0.000 0.873 48 D CB 2.045 42.757 40.800 -0.147 0.000 1.515 48 D HN 0.463 nan 8.370 nan 0.000 0.468 49 S N 0.206 115.749 115.700 -0.262 0.000 2.607 49 S HA 0.746 5.256 4.470 0.067 0.000 0.303 49 S C -1.256 173.068 174.600 -0.460 0.000 1.086 49 S CA -0.587 57.495 58.200 -0.198 0.000 0.995 49 S CB 1.366 64.514 63.200 -0.087 0.000 1.084 49 S HN 0.413 nan 8.310 nan 0.000 0.507 50 Y N 0.273 120.411 120.300 -0.270 0.000 2.492 50 Y HA 0.698 5.286 4.550 0.063 0.000 0.346 50 Y C -0.615 175.116 175.900 -0.282 0.000 0.997 50 Y CA -1.191 56.587 58.100 -0.536 0.000 1.025 50 Y CB 1.920 39.501 38.460 -1.465 0.000 1.263 50 Y HN 0.661 nan 8.280 nan 0.000 0.454 51 L N 4.871 126.077 121.223 -0.028 0.000 2.438 51 L HA 0.642 5.022 4.340 0.067 0.000 0.270 51 L C -1.435 175.565 176.870 0.217 0.000 0.972 51 L CA -0.578 54.342 54.840 0.134 0.000 0.831 51 L CB 1.726 43.843 42.059 0.097 0.000 1.273 51 L HN 0.953 nan 8.230 nan 0.000 0.405 52 K N 2.219 122.813 120.400 0.323 0.000 2.562 52 K HA 0.464 4.824 4.320 0.067 0.000 0.267 52 K C -1.540 175.242 176.600 0.304 0.000 0.938 52 K CA -0.791 55.699 56.287 0.338 0.000 0.840 52 K CB 1.530 34.265 32.500 0.393 0.000 1.390 52 K HN 0.497 nan 8.250 nan 0.000 0.428 53 H N 0.553 119.758 119.070 0.225 0.000 2.764 53 H HA 0.354 4.951 4.556 0.068 0.000 0.341 53 H C -0.457 175.102 175.328 0.385 0.000 1.072 53 H CA 0.847 57.076 56.048 0.302 0.000 1.444 53 H CB 1.567 31.481 29.762 0.252 0.000 1.458 53 H HN 0.675 nan 8.280 nan 0.000 0.572 54 T N 1.826 116.653 114.554 0.454 0.000 2.853 54 T HA 0.251 4.641 4.350 0.067 0.000 0.311 54 T C -1.325 173.226 174.700 -0.248 0.000 1.307 54 T CA -0.898 61.288 62.100 0.144 0.000 1.019 54 T CB 1.262 70.172 68.868 0.071 0.000 1.264 54 T HN 0.689 nan 8.240 nan 0.000 0.497 55 E N 2.561 122.298 120.200 -0.771 0.000 2.151 55 E HA 0.624 5.014 4.350 0.067 0.000 0.275 55 E C -1.042 175.229 176.600 -0.548 0.000 0.936 55 E CA -0.570 55.233 56.400 -0.995 0.000 0.777 55 E CB 0.746 29.513 29.700 -1.556 0.000 1.108 55 E HN 0.495 nan 8.360 nan 0.000 0.401 56 I N 4.123 124.446 120.570 -0.413 0.000 2.447 56 I HA 0.171 4.382 4.170 0.067 0.000 0.287 56 I C -0.693 175.263 176.117 -0.269 0.000 1.023 56 I CA -0.728 60.327 61.300 -0.409 0.000 1.083 56 I CB 1.794 39.587 38.000 -0.345 0.000 1.245 56 I HN 0.604 nan 8.210 nan 0.000 0.434 57 D N 4.728 124.981 120.400 -0.245 0.000 2.686 57 D HA -0.242 4.438 4.640 0.067 0.000 0.235 57 D C 0.149 176.371 176.300 -0.129 0.000 1.160 57 D CA 1.048 54.959 54.000 -0.149 0.000 0.645 57 D CB -1.132 39.604 40.800 -0.106 0.000 1.039 57 D HN 0.902 nan 8.370 nan 0.000 0.423 58 N N -1.115 117.478 118.700 -0.177 0.000 2.741 58 N HA -0.260 4.520 4.740 0.067 0.000 0.250 58 N C -0.684 174.762 175.510 -0.107 0.000 1.115 58 N CA 1.231 54.194 53.050 -0.144 0.000 0.724 58 N CB -0.566 37.881 38.487 -0.066 0.000 1.090 58 N HN 0.548 nan 8.380 nan 0.000 0.558 59 Q N -0.699 119.009 119.800 -0.153 0.000 2.292 59 Q HA 0.384 4.764 4.340 0.067 0.000 0.270 59 Q C -1.036 174.917 176.000 -0.079 0.000 1.024 59 Q CA -0.630 55.151 55.803 -0.036 0.000 0.768 59 Q CB 1.219 29.970 28.738 0.022 0.000 1.250 59 Q HN 0.228 nan 8.270 nan 0.000 0.447 60 W N 1.649 122.979 121.300 0.049 0.000 2.218 60 W HA 0.583 5.283 4.660 0.067 0.000 0.326 60 W C 0.258 176.809 176.519 0.053 0.000 1.276 60 W CA 0.081 57.464 57.345 0.063 0.000 1.210 60 W CB 1.033 30.539 29.460 0.077 0.000 1.143 60 W HN 0.656 nan 8.180 nan 0.000 0.563 61 A N 2.821 125.821 122.820 0.300 0.000 2.609 61 A HA 0.767 5.127 4.320 0.067 0.000 0.291 61 A C -1.585 176.032 177.584 0.054 0.000 1.096 61 A CA -0.900 51.208 52.037 0.118 0.000 0.684 61 A CB 1.018 20.127 19.000 0.183 0.000 1.282 61 A HN 0.509 nan 8.150 nan 0.000 0.412 62 I N 1.219 121.718 120.570 -0.119 0.000 2.336 62 I HA 0.333 4.543 4.170 0.067 0.000 0.292 62 I C -0.753 175.398 176.117 0.056 0.000 0.991 62 I CA -0.291 60.927 61.300 -0.138 0.000 1.227 62 I CB 1.259 39.094 38.000 -0.276 0.000 1.366 62 I HN 0.425 nan 8.210 nan 0.000 0.466 63 L N 5.682 127.021 121.223 0.194 0.000 2.282 63 L HA 0.420 4.800 4.340 0.067 0.000 0.288 63 L C -0.573 176.486 176.870 0.315 0.000 1.033 63 L CA -0.423 54.602 54.840 0.309 0.000 0.807 63 L CB 1.267 43.572 42.059 0.409 0.000 1.209 63 L HN 0.527 nan 8.230 nan 0.000 0.423 64 D N 3.363 123.937 120.400 0.290 0.000 2.462 64 D HA 0.395 5.076 4.640 0.067 0.000 0.245 64 D C -1.145 175.375 176.300 0.366 0.000 1.122 64 D CA -0.248 53.927 54.000 0.292 0.000 0.864 64 D CB 1.731 42.664 40.800 0.221 0.000 1.098 64 D HN 0.067 nan 8.370 nan 0.000 0.541 65 V N 4.291 124.409 119.914 0.339 0.000 2.448 65 V HA 0.405 4.565 4.120 0.067 0.000 0.295 65 V C -0.221 175.940 176.094 0.111 0.000 1.025 65 V CA -0.955 61.523 62.300 0.297 0.000 0.859 65 V CB 1.616 33.706 31.823 0.445 0.000 0.988 65 V HN 0.479 nan 8.190 nan 0.000 0.431 66 L N 4.143 125.300 121.223 -0.111 0.000 2.272 66 L HA 0.585 4.965 4.340 0.067 0.000 0.289 66 L C -0.240 176.597 176.870 -0.056 0.000 1.032 66 L CA -0.004 54.640 54.840 -0.327 0.000 0.810 66 L CB 1.330 42.845 42.059 -0.907 0.000 1.205 66 L HN 0.716 nan 8.230 nan 0.000 0.422 67 D N 3.339 123.766 120.400 0.046 0.000 2.441 67 D HA 0.172 4.852 4.640 0.067 0.000 0.221 67 D C -0.109 176.228 176.300 0.061 0.000 1.156 67 D CA -0.152 53.901 54.000 0.089 0.000 0.896 67 D CB 0.544 41.441 40.800 0.162 0.000 1.028 67 D HN 0.650 nan 8.370 nan 0.000 0.509 68 T N 0.817 115.399 114.554 0.047 0.000 2.918 68 T HA 0.625 5.016 4.350 0.067 0.000 0.302 68 T C 0.050 174.806 174.700 0.094 0.000 1.045 68 T CA -0.675 61.463 62.100 0.062 0.000 1.114 68 T CB 1.444 70.361 68.868 0.081 0.000 0.965 68 T HN 0.456 nan 8.240 nan 0.000 0.540 69 A N 1.312 124.194 122.820 0.105 0.000 2.589 69 A HA 0.849 5.209 4.320 0.067 0.000 0.296 69 A C 0.447 178.101 177.584 0.117 0.000 1.062 69 A CA -0.132 51.977 52.037 0.120 0.000 0.686 69 A CB 0.915 20.000 19.000 0.141 0.000 1.282 69 A HN 2.361 nan 8.150 nan 0.000 0.404 70 G N 0.610 109.482 108.800 0.120 0.000 2.645 70 G HA2 0.033 4.033 3.960 0.067 0.000 0.246 70 G HA3 0.033 4.033 3.960 0.067 0.000 0.246 70 G C -0.322 174.636 174.900 0.098 0.000 1.322 70 G CA 0.366 45.541 45.100 0.125 0.000 0.898 70 G HN 1.328 nan 8.290 nan 0.000 0.573 71 Q N 0.885 120.738 119.800 0.087 0.000 2.288 71 Q HA 0.439 4.820 4.340 0.067 0.000 0.254 71 Q C 1.659 177.606 176.000 -0.087 0.000 0.932 71 Q CA 0.571 56.334 55.803 -0.068 0.000 0.902 71 Q CB 1.157 29.711 28.738 -0.306 0.000 1.203 71 Q HN 0.824 nan 8.270 nan 0.000 0.415 72 E N 2.463 122.610 120.200 -0.088 0.000 2.118 72 E HA -0.300 4.090 4.350 0.067 0.000 0.195 72 E C 0.901 177.443 176.600 -0.096 0.000 0.992 72 E CA 1.522 57.892 56.400 -0.050 0.000 0.804 72 E CB -0.038 29.642 29.700 -0.033 0.000 0.741 72 E HN 0.724 nan 8.360 nan 0.000 0.458 73 E N 0.510 120.550 120.200 -0.266 0.000 2.418 73 E HA -0.144 4.247 4.350 0.067 0.000 0.197 73 E C 0.755 177.260 176.600 -0.159 0.000 1.026 73 E CA 0.594 56.821 56.400 -0.288 0.000 0.862 73 E CB -0.154 29.294 29.700 -0.421 0.000 0.799 73 E HN 0.416 nan 8.360 nan 0.000 0.518 74 F N 1.065 121.031 119.950 0.027 0.000 2.661 74 F HA 0.288 4.853 4.527 0.063 0.000 0.306 74 F C 0.784 176.602 175.800 0.030 0.000 1.094 74 F CA -1.010 57.005 58.000 0.025 0.000 1.254 74 F CB 0.313 39.327 39.000 0.022 0.000 1.040 74 F HN -0.161 nan 8.300 nan 0.000 0.562 75 S N 0.400 116.201 115.700 0.167 0.000 2.457 75 S HA 0.648 5.159 4.470 0.067 0.000 0.289 75 S C 1.186 175.851 174.600 0.108 0.000 1.163 75 S CA 0.019 58.294 58.200 0.125 0.000 1.078 75 S CB 1.332 64.592 63.200 0.099 0.000 0.987 75 S HN 0.223 nan 8.310 nan 0.000 0.482 76 A N 5.477 128.356 122.820 0.100 0.000 1.930 76 A HA 0.027 4.387 4.320 0.067 0.000 0.217 76 A C 1.905 179.553 177.584 0.106 0.000 1.175 76 A CA 1.181 53.271 52.037 0.089 0.000 0.627 76 A CB -0.379 18.665 19.000 0.074 0.000 0.815 76 A HN 0.869 nan 8.150 nan 0.000 0.443 77 M N -2.374 117.305 119.600 0.132 0.000 2.516 77 M HA 0.120 4.641 4.480 0.067 0.000 0.259 77 M C 2.065 178.526 176.300 0.267 0.000 1.146 77 M CA 0.429 55.860 55.300 0.218 0.000 1.122 77 M CB 0.151 32.893 32.600 0.236 0.000 1.341 77 M HN 0.317 nan 8.290 nan 0.000 0.478 78 R N 1.464 122.067 120.500 0.172 0.000 2.083 78 R HA -0.164 4.216 4.340 0.067 0.000 0.237 78 R C 2.102 178.510 176.300 0.180 0.000 1.137 78 R CA 1.770 57.971 56.100 0.168 0.000 0.951 78 R CB -0.421 29.946 30.300 0.112 0.000 0.851 78 R HN 0.258 nan 8.270 nan 0.000 0.434 79 E N 0.419 120.694 120.200 0.126 0.000 2.058 79 E HA -0.274 4.116 4.350 0.067 0.000 0.194 79 E C 1.797 178.453 176.600 0.094 0.000 0.997 79 E CA 2.060 58.515 56.400 0.091 0.000 0.801 79 E CB -0.056 29.679 29.700 0.057 0.000 0.746 79 E HN 0.633 nan 8.360 nan 0.000 0.450 80 Q N -0.851 119.003 119.800 0.090 0.000 2.079 80 Q HA -0.148 4.232 4.340 0.067 0.000 0.200 80 Q C 2.061 178.060 176.000 -0.001 0.000 0.974 80 Q CA 1.698 57.511 55.803 0.017 0.000 0.840 80 Q CB -1.033 27.682 28.738 -0.038 0.000 0.898 80 Q HN 0.310 nan 8.270 nan 0.000 0.430 81 Y N 0.051 120.381 120.300 0.051 0.000 2.181 81 Y HA -0.107 4.486 4.550 0.072 0.000 0.288 81 Y C 2.244 178.189 175.900 0.075 0.000 1.146 81 Y CA 1.335 59.464 58.100 0.048 0.000 1.164 81 Y CB -0.111 38.381 38.460 0.053 0.000 0.982 81 Y HN 0.144 nan 8.280 nan 0.000 0.515 82 M N -0.453 119.314 119.600 0.278 0.000 2.117 82 M HA -0.208 4.312 4.480 0.067 0.000 0.262 82 M C 2.261 178.683 176.300 0.204 0.000 1.065 82 M CA 1.599 57.080 55.300 0.302 0.000 1.114 82 M CB -1.087 31.636 32.600 0.206 0.000 1.361 82 M HN 0.229 nan 8.290 nan 0.000 0.408 83 R N 0.068 120.629 120.500 0.102 0.000 2.073 83 R HA -0.095 4.286 4.340 0.067 0.000 0.229 83 R C 1.884 178.201 176.300 0.029 0.000 1.120 83 R CA 1.929 58.052 56.100 0.038 0.000 0.967 83 R CB -0.052 30.259 30.300 0.018 0.000 0.862 83 R HN 0.475 nan 8.270 nan 0.000 0.436 84 T N -2.834 111.735 114.554 0.025 0.000 3.069 84 T HA 0.265 4.656 4.350 0.067 0.000 0.252 84 T C 0.784 175.507 174.700 0.039 0.000 1.053 84 T CA -0.009 62.098 62.100 0.013 0.000 0.964 84 T CB 0.564 69.406 68.868 -0.043 0.000 1.005 84 T HN 0.243 nan 8.240 nan 0.000 0.532 85 G N 0.813 109.641 108.800 0.046 0.000 2.484 85 G HA2 0.229 4.229 3.960 0.067 0.000 0.235 85 G HA3 0.229 4.229 3.960 0.067 0.000 0.235 85 G C 0.197 175.196 174.900 0.164 0.000 1.282 85 G CA -0.358 44.742 45.100 -0.001 0.000 0.857 85 G HN 0.276 nan 8.290 nan 0.000 0.571 86 D N 0.703 121.195 120.400 0.153 0.000 2.346 86 D HA 0.151 4.831 4.640 0.067 0.000 0.206 86 D C 1.242 177.644 176.300 0.171 0.000 1.001 86 D CA 1.189 55.333 54.000 0.241 0.000 0.871 86 D CB 0.857 41.774 40.800 0.194 0.000 0.943 86 D HN 0.587 nan 8.370 nan 0.000 0.518 87 G N -0.172 108.665 108.800 0.063 0.000 2.601 87 G HA2 0.470 4.471 3.960 0.067 0.000 0.291 87 G HA3 0.470 4.471 3.960 0.067 0.000 0.291 87 G C -1.878 172.900 174.900 -0.204 0.000 1.456 87 G CA -0.768 44.370 45.100 0.062 0.000 0.804 87 G HN -0.080 nan 8.290 nan 0.000 0.499 88 F N -0.155 119.878 119.950 0.138 0.000 2.540 88 F HA 0.591 5.155 4.527 0.062 0.000 0.317 88 F C 0.164 175.953 175.800 -0.018 0.000 1.104 88 F CA -0.799 57.246 58.000 0.076 0.000 0.913 88 F CB 2.416 41.478 39.000 0.103 0.000 1.170 88 F HN 0.166 nan 8.300 nan 0.000 0.450 89 L N 4.689 125.951 121.223 0.066 0.000 2.264 89 L HA 0.493 4.874 4.340 0.067 0.000 0.289 89 L C -0.549 176.315 176.870 -0.009 0.000 1.044 89 L CA -0.444 54.361 54.840 -0.058 0.000 0.807 89 L CB 1.002 42.906 42.059 -0.258 0.000 1.192 89 L HN 0.515 nan 8.230 nan 0.000 0.425 90 I N 4.501 125.076 120.570 0.008 0.000 2.306 90 I HA 0.265 4.476 4.170 0.067 0.000 0.288 90 I C -0.270 175.843 176.117 -0.007 0.000 1.036 90 I CA -0.565 60.720 61.300 -0.024 0.000 1.221 90 I CB 1.418 39.456 38.000 0.063 0.000 1.385 90 I HN 0.235 nan 8.210 nan 0.000 0.472 91 V N 7.316 127.181 119.914 -0.082 0.000 2.427 91 V HA 0.407 4.567 4.120 0.067 0.000 0.286 91 V C -0.471 175.668 176.094 0.074 0.000 1.034 91 V CA -0.626 61.644 62.300 -0.052 0.000 0.893 91 V CB 1.146 32.909 31.823 -0.099 0.000 0.982 91 V HN 0.609 nan 8.190 nan 0.000 0.452 92 Y N 1.751 122.074 120.300 0.038 0.000 2.602 92 Y HA 0.819 5.406 4.550 0.062 0.000 0.342 92 Y C -0.054 175.892 175.900 0.077 0.000 1.029 92 Y CA -1.302 56.854 58.100 0.093 0.000 1.080 92 Y CB 1.791 40.370 38.460 0.198 0.000 1.284 92 Y HN 0.475 nan 8.280 nan 0.000 0.485 93 S N 0.934 116.761 115.700 0.211 0.000 2.462 93 S HA 0.319 4.830 4.470 0.067 0.000 0.294 93 S C 0.780 175.496 174.600 0.195 0.000 1.144 93 S CA -0.267 57.984 58.200 0.085 0.000 1.088 93 S CB 0.938 64.196 63.200 0.098 0.000 1.009 93 S HN 1.258 nan 8.310 nan 0.000 0.484 94 V N 2.970 122.916 119.914 0.054 0.000 3.078 94 V HA 0.020 4.181 4.120 0.067 0.000 0.265 94 V C 1.717 177.852 176.094 0.068 0.000 1.122 94 V CA 1.908 64.273 62.300 0.109 0.000 1.141 94 V CB -1.714 30.123 31.823 0.023 0.000 0.735 94 V HN 0.985 nan 8.190 nan 0.000 0.498 95 T N -3.451 111.138 114.554 0.060 0.000 3.086 95 T HA 0.157 4.547 4.350 0.067 0.000 0.250 95 T C 0.447 175.179 174.700 0.053 0.000 1.074 95 T CA 0.511 62.632 62.100 0.036 0.000 0.988 95 T CB -0.116 68.770 68.868 0.030 0.000 0.988 95 T HN 0.527 nan 8.240 nan 0.000 0.530 96 D N 0.748 121.206 120.400 0.096 0.000 2.408 96 D HA 0.334 5.014 4.640 0.067 0.000 0.261 96 D C 0.809 177.174 176.300 0.109 0.000 1.190 96 D CA -0.586 53.471 54.000 0.097 0.000 0.910 96 D CB 1.673 42.544 40.800 0.117 0.000 1.097 96 D HN 0.001 nan 8.370 nan 0.000 0.522 97 K N 2.450 122.886 120.400 0.060 0.000 2.103 97 K HA -0.081 4.279 4.320 0.067 0.000 0.207 97 K C 1.767 178.387 176.600 0.033 0.000 1.048 97 K CA 1.641 57.965 56.287 0.062 0.000 0.930 97 K CB 0.025 32.540 32.500 0.025 0.000 0.716 97 K HN 0.377 nan 8.250 nan 0.000 0.444 98 A N 0.338 123.125 122.820 -0.055 0.000 1.908 98 A HA -0.206 4.155 4.320 0.067 0.000 0.218 98 A C 2.152 179.479 177.584 -0.428 0.000 1.181 98 A CA 2.299 54.160 52.037 -0.293 0.000 0.627 98 A CB -1.066 17.819 19.000 -0.191 0.000 0.818 98 A HN 0.545 nan 8.150 nan 0.000 0.445 99 S N -1.127 114.544 115.700 -0.048 0.000 2.399 99 S HA -0.185 4.325 4.470 0.067 0.000 0.231 99 S C 1.826 176.518 174.600 0.154 0.000 1.022 99 S CA 1.474 59.756 58.200 0.136 0.000 0.983 99 S CB -0.702 62.643 63.200 0.242 0.000 0.803 99 S HN 0.599 nan 8.310 nan 0.000 0.480 100 F N 2.738 122.621 119.950 -0.112 0.000 2.084 100 F HA 0.051 4.618 4.527 0.066 0.000 0.296 100 F C 2.245 177.901 175.800 -0.239 0.000 1.111 100 F CA 1.809 59.558 58.000 -0.419 0.000 1.224 100 F CB -0.677 38.005 39.000 -0.529 0.000 0.991 100 F HN 0.220 nan 8.300 nan 0.000 0.471 101 E N -0.713 119.305 120.200 -0.303 0.000 2.097 101 E HA -0.281 4.109 4.350 0.067 0.000 0.196 101 E C 1.876 178.396 176.600 -0.133 0.000 1.000 101 E CA 1.910 58.119 56.400 -0.319 0.000 0.804 101 E CB -0.540 29.041 29.700 -0.199 0.000 0.740 101 E HN 0.674 nan 8.360 nan 0.000 0.454 102 H N -0.434 118.622 119.070 -0.024 0.000 2.546 102 H HA -0.014 4.586 4.556 0.073 0.000 0.277 102 H C 2.015 177.442 175.328 0.164 0.000 1.004 102 H CA -0.049 56.027 56.048 0.047 0.000 1.231 102 H CB 0.269 30.107 29.762 0.127 0.000 1.382 102 H HN -0.024 nan 8.280 nan 0.000 0.580 103 V N 1.051 121.099 119.914 0.223 0.000 2.380 103 V HA -0.320 3.840 4.120 0.067 0.000 0.251 103 V C 2.043 178.254 176.094 0.196 0.000 1.063 103 V CA 2.263 64.717 62.300 0.257 0.000 1.055 103 V CB -0.374 31.498 31.823 0.081 0.000 0.657 103 V HN 0.511 nan 8.190 nan 0.000 0.455 104 D N -0.447 120.010 120.400 0.095 0.000 2.144 104 D HA -0.175 4.505 4.640 0.067 0.000 0.199 104 D C 2.349 178.664 176.300 0.025 0.000 0.984 104 D CA 1.264 55.316 54.000 0.086 0.000 0.834 104 D CB -0.060 40.782 40.800 0.071 0.000 0.955 104 D HN 0.377 nan 8.370 nan 0.000 0.465 105 R N -0.964 119.511 120.500 -0.041 0.000 2.073 105 R HA -0.115 4.266 4.340 0.067 0.000 0.234 105 R C 2.318 178.457 176.300 -0.268 0.000 1.134 105 R CA 1.372 57.343 56.100 -0.215 0.000 0.952 105 R CB -0.497 29.562 30.300 -0.402 0.000 0.850 105 R HN 0.289 nan 8.270 nan 0.000 0.433 106 F N -0.444 119.483 119.950 -0.039 0.000 2.146 106 F HA -0.201 4.344 4.527 0.029 0.000 0.298 106 F C 2.700 178.410 175.800 -0.149 0.000 1.096 106 F CA 1.385 59.339 58.000 -0.078 0.000 1.275 106 F CB -0.520 38.465 39.000 -0.024 0.000 1.008 106 F HN 0.200 nan 8.300 nan 0.000 0.480 107 H N 0.779 119.803 119.070 -0.077 0.000 2.319 107 H HA -0.169 4.426 4.556 0.065 0.000 0.299 107 H C 2.028 177.211 175.328 -0.241 0.000 1.092 107 H CA 2.162 58.044 56.048 -0.276 0.000 1.302 107 H CB -0.176 29.212 29.762 -0.624 0.000 1.373 107 H HN 0.350 nan 8.280 nan 0.000 0.497 108 Q N -0.045 119.674 119.800 -0.135 0.000 2.084 108 Q HA -0.148 4.232 4.340 0.067 0.000 0.202 108 Q C 2.618 178.494 176.000 -0.205 0.000 0.978 108 Q CA 1.401 57.111 55.803 -0.155 0.000 0.844 108 Q CB -0.085 28.604 28.738 -0.081 0.000 0.898 108 Q HN 0.322 nan 8.270 nan 0.000 0.426 109 L N 0.734 121.837 121.223 -0.199 0.000 2.017 109 L HA -0.184 4.197 4.340 0.067 0.000 0.208 109 L C 2.010 178.722 176.870 -0.262 0.000 1.073 109 L CA 1.627 56.347 54.840 -0.199 0.000 0.745 109 L CB -0.351 41.602 42.059 -0.176 0.000 0.894 109 L HN 0.171 nan 8.230 nan 0.000 0.432 110 I N -0.890 119.459 120.570 -0.368 0.000 2.179 110 I HA -0.333 3.878 4.170 0.067 0.000 0.242 110 I C 2.359 178.209 176.117 -0.444 0.000 1.088 110 I CA 1.461 62.421 61.300 -0.566 0.000 1.357 110 I CB -0.353 37.159 38.000 -0.813 0.000 1.051 110 I HN 0.265 nan 8.210 nan 0.000 0.409 111 L N 0.031 121.021 121.223 -0.387 0.000 2.141 111 L HA -0.183 4.198 4.340 0.067 0.000 0.209 111 L C 2.721 179.469 176.870 -0.203 0.000 1.094 111 L CA 1.108 55.778 54.840 -0.283 0.000 0.763 111 L CB -0.581 41.302 42.059 -0.294 0.000 0.908 111 L HN 0.246 nan 8.230 nan 0.000 0.437 112 R N 0.119 120.504 120.500 -0.193 0.000 2.066 112 R HA -0.121 4.259 4.340 0.067 0.000 0.232 112 R C 2.239 178.458 176.300 -0.136 0.000 1.131 112 R CA 1.388 57.405 56.100 -0.139 0.000 0.955 112 R CB -0.145 30.081 30.300 -0.124 0.000 0.851 112 R HN 0.092 nan 8.270 nan 0.000 0.432 113 V N 1.487 121.302 119.914 -0.165 0.000 2.358 113 V HA -0.194 3.967 4.120 0.067 0.000 0.246 113 V C 2.083 178.082 176.094 -0.158 0.000 1.047 113 V CA 1.630 63.847 62.300 -0.139 0.000 1.035 113 V CB -0.318 31.427 31.823 -0.130 0.000 0.658 113 V HN 0.263 nan 8.190 nan 0.000 0.452 114 K N -0.586 119.665 120.400 -0.247 0.000 2.366 114 K HA -0.023 4.337 4.320 0.067 0.000 0.198 114 K C 0.882 177.398 176.600 -0.140 0.000 1.044 114 K CA 0.707 56.824 56.287 -0.284 0.000 0.973 114 K CB -0.490 31.636 32.500 -0.625 0.000 0.767 114 K HN 0.530 nan 8.250 nan 0.000 0.475 115 D N 0.602 120.933 120.400 -0.114 0.000 2.746 115 D HA -0.157 4.524 4.640 0.067 0.000 0.236 115 D C -0.898 175.388 176.300 -0.024 0.000 1.129 115 D CA 0.600 54.564 54.000 -0.060 0.000 0.691 115 D CB -0.276 40.499 40.800 -0.041 0.000 1.077 115 D HN 0.011 nan 8.370 nan 0.000 0.432 116 R N -0.351 120.137 120.500 -0.020 0.000 2.836 116 R HA 0.335 4.715 4.340 0.067 0.000 0.269 116 R C 1.105 177.417 176.300 0.020 0.000 1.010 116 R CA -0.700 55.420 56.100 0.033 0.000 0.930 116 R CB 0.779 31.148 30.300 0.116 0.000 1.218 116 R HN -0.048 nan 8.270 nan 0.000 0.473 117 E N 0.576 120.800 120.200 0.039 0.000 2.216 117 E HA -0.010 4.380 4.350 0.067 0.000 0.192 117 E C 0.217 176.847 176.600 0.051 0.000 0.988 117 E CA 0.874 57.296 56.400 0.036 0.000 0.834 117 E CB 0.322 30.047 29.700 0.042 0.000 0.772 117 E HN 0.574 nan 8.360 nan 0.000 0.479 118 S N -1.004 114.744 115.700 0.080 0.000 2.607 118 S HA 0.674 5.185 4.470 0.067 0.000 0.273 118 S C -0.984 173.734 174.600 0.197 0.000 1.148 118 S CA -0.969 57.294 58.200 0.104 0.000 0.833 118 S CB 2.126 65.380 63.200 0.091 0.000 1.130 118 S HN 0.064 nan 8.310 nan 0.000 0.470 119 F N 0.543 120.495 119.950 0.003 0.000 2.650 119 F HA 0.564 5.132 4.527 0.069 0.000 0.310 119 F C -2.939 172.908 175.800 0.078 0.000 1.112 119 F CA -1.529 56.495 58.000 0.041 0.000 0.986 119 F CB 1.782 40.802 39.000 0.033 0.000 1.285 119 F HN 0.473 nan 8.300 nan 0.000 0.440 120 P HA 0.170 nan 4.420 nan 0.000 0.260 120 P C -1.072 176.296 177.300 0.113 0.000 1.185 120 P CA 0.573 63.558 63.100 -0.192 0.000 0.763 120 P CB 0.102 31.587 31.700 -0.358 0.000 0.776 121 M N 1.605 121.271 119.600 0.110 0.000 2.534 121 M HA 0.576 5.097 4.480 0.067 0.000 0.280 121 M C -1.707 174.647 176.300 0.090 0.000 1.217 121 M CA -0.834 54.563 55.300 0.162 0.000 0.893 121 M CB 2.005 34.734 32.600 0.215 0.000 1.730 121 M HN -0.057 nan 8.290 nan 0.000 0.483 122 I N 2.304 122.910 120.570 0.060 0.000 2.545 122 I HA 0.443 4.654 4.170 0.067 0.000 0.292 122 I C -1.372 174.778 176.117 0.055 0.000 1.040 122 I CA -1.077 60.240 61.300 0.028 0.000 1.068 122 I CB 2.466 40.427 38.000 -0.065 0.000 1.251 122 I HN 0.664 nan 8.210 nan 0.000 0.424 123 L N 7.912 129.207 121.223 0.119 0.000 2.278 123 L HA 0.394 4.775 4.340 0.067 0.000 0.287 123 L C -0.648 176.251 176.870 0.048 0.000 1.072 123 L CA 0.013 54.968 54.840 0.192 0.000 0.819 123 L CB 1.022 43.309 42.059 0.378 0.000 1.176 123 L HN 0.286 nan 8.230 nan 0.000 0.435 124 V N 5.699 125.596 119.914 -0.030 0.000 2.334 124 V HA 0.630 4.790 4.120 0.067 0.000 0.281 124 V C 0.362 176.218 176.094 -0.396 0.000 1.016 124 V CA -0.566 61.597 62.300 -0.229 0.000 0.832 124 V CB 1.115 32.800 31.823 -0.229 0.000 0.999 124 V HN 0.919 nan 8.190 nan 0.000 0.439 125 A N 4.303 126.786 122.820 -0.562 0.000 2.366 125 A HA 0.592 4.952 4.320 0.067 0.000 0.322 125 A C -0.000 177.287 177.584 -0.495 0.000 1.397 125 A CA -0.285 51.254 52.037 -0.830 0.000 0.984 125 A CB -0.161 18.552 19.000 -0.478 0.000 1.149 125 A HN 0.778 nan 8.150 nan 0.000 0.540 126 N N 1.316 119.760 118.700 -0.427 0.000 2.482 126 N HA 0.382 5.163 4.740 0.067 0.000 0.279 126 N C -0.040 175.377 175.510 -0.155 0.000 1.182 126 N CA -0.182 52.730 53.050 -0.231 0.000 0.969 126 N CB 0.427 38.819 38.487 -0.158 0.000 1.201 126 N HN 0.525 nan 8.380 nan 0.000 0.523 127 K N -0.686 119.651 120.400 -0.105 0.000 3.338 127 K HA -0.121 4.239 4.320 0.067 0.000 0.292 127 K C 0.634 177.193 176.600 -0.068 0.000 1.268 127 K CA 0.741 56.988 56.287 -0.067 0.000 0.853 127 K CB -2.486 29.999 32.500 -0.024 0.000 1.342 127 K HN 0.418 nan 8.250 nan 0.000 0.501 128 V N -1.286 118.575 119.914 -0.088 0.000 3.444 128 V HA -0.152 4.009 4.120 0.067 0.000 0.271 128 V C 1.954 178.014 176.094 -0.056 0.000 1.188 128 V CA 1.744 64.004 62.300 -0.068 0.000 1.168 128 V CB -0.346 31.432 31.823 -0.074 0.000 0.810 128 V HN 0.384 nan 8.190 nan 0.000 0.500 129 D N 0.896 121.256 120.400 -0.067 0.000 2.310 129 D HA -0.080 4.601 4.640 0.067 0.000 0.212 129 D C 0.804 177.084 176.300 -0.035 0.000 0.965 129 D CA 0.362 54.325 54.000 -0.061 0.000 0.879 129 D CB -0.054 40.691 40.800 -0.091 0.000 0.921 129 D HN 0.509 nan 8.370 nan 0.000 0.510 130 L N 0.839 122.047 121.223 -0.024 0.000 2.276 130 L HA 0.182 4.563 4.340 0.067 0.000 0.286 130 L C 1.342 178.216 176.870 0.006 0.000 1.061 130 L CA -0.639 54.202 54.840 0.002 0.000 0.807 130 L CB 1.646 43.711 42.059 0.011 0.000 1.177 130 L HN -0.170 nan 8.230 nan 0.000 0.429 131 M N 1.051 120.668 119.600 0.028 0.000 2.755 131 M HA -0.009 4.511 4.480 0.067 0.000 0.247 131 M C 1.975 178.303 176.300 0.047 0.000 1.275 131 M CA 1.042 56.360 55.300 0.031 0.000 1.252 131 M CB -1.007 31.615 32.600 0.036 0.000 1.215 131 M HN 0.723 nan 8.290 nan 0.000 0.527 132 H N 1.235 120.303 119.070 -0.004 0.000 2.353 132 H HA -0.031 4.565 4.556 0.068 0.000 0.298 132 H C 1.693 177.022 175.328 0.001 0.000 1.103 132 H CA 1.905 57.952 56.048 -0.001 0.000 1.293 132 H CB -0.188 29.575 29.762 0.001 0.000 1.372 132 H HN 0.245 nan 8.280 nan 0.000 0.501 133 L N 0.169 121.342 121.223 -0.084 0.000 2.599 133 L HA 0.070 4.450 4.340 0.067 0.000 0.230 133 L C 1.130 177.944 176.870 -0.092 0.000 1.141 133 L CA -0.000 54.766 54.840 -0.124 0.000 0.877 133 L CB -0.116 41.944 42.059 0.002 0.000 1.009 133 L HN 0.130 nan 8.230 nan 0.000 0.447 134 R N 1.116 121.572 120.500 -0.074 0.000 2.449 134 R HA 0.007 4.388 4.340 0.067 0.000 0.296 134 R C 0.644 176.903 176.300 -0.069 0.000 1.047 134 R CA 0.206 56.276 56.100 -0.050 0.000 1.018 134 R CB 0.532 30.811 30.300 -0.035 0.000 0.962 134 R HN -0.031 nan 8.270 nan 0.000 0.428 135 K N 2.869 123.236 120.400 -0.055 0.000 2.425 135 K HA 0.155 4.515 4.320 0.067 0.000 0.201 135 K C -0.452 176.085 176.600 -0.105 0.000 1.128 135 K CA 0.212 56.457 56.287 -0.069 0.000 1.000 135 K CB 1.172 33.644 32.500 -0.047 0.000 0.961 135 K HN 0.318 nan 8.250 nan 0.000 0.555 136 V N 3.124 122.967 119.914 -0.118 0.000 2.409 136 V HA 0.190 4.351 4.120 0.067 0.000 0.291 136 V C 0.344 176.337 176.094 -0.169 0.000 1.020 136 V CA -0.951 61.195 62.300 -0.256 0.000 0.848 136 V CB 1.385 32.986 31.823 -0.370 0.000 0.990 136 V HN 0.261 nan 8.190 nan 0.000 0.430 137 T N 1.871 116.311 114.554 -0.189 0.000 2.828 137 T HA 0.223 4.614 4.350 0.067 0.000 0.290 137 T C 1.235 175.882 174.700 -0.089 0.000 1.019 137 T CA -0.373 61.660 62.100 -0.110 0.000 1.031 137 T CB 1.200 70.007 68.868 -0.102 0.000 1.001 137 T HN 0.572 nan 8.240 nan 0.000 0.531 138 R N 0.758 121.241 120.500 -0.029 0.000 2.103 138 R HA -0.150 4.230 4.340 0.067 0.000 0.242 138 R C 1.270 177.482 176.300 -0.146 0.000 1.142 138 R CA 2.205 58.309 56.100 0.007 0.000 0.960 138 R CB -1.072 29.257 30.300 0.049 0.000 0.858 138 R HN 0.769 nan 8.270 nan 0.000 0.439 139 D N 0.537 120.861 120.400 -0.127 0.000 2.178 139 D HA -0.131 4.550 4.640 0.067 0.000 0.201 139 D C 2.086 178.281 176.300 -0.176 0.000 0.980 139 D CA 0.985 54.895 54.000 -0.149 0.000 0.842 139 D CB -0.154 40.588 40.800 -0.097 0.000 0.948 139 D HN 0.404 nan 8.370 nan 0.000 0.472 140 Q N -0.070 119.623 119.800 -0.177 0.000 2.084 140 Q HA -0.062 4.318 4.340 0.067 0.000 0.202 140 Q C 2.268 178.200 176.000 -0.113 0.000 0.978 140 Q CA 1.378 57.081 55.803 -0.168 0.000 0.844 140 Q CB -0.260 28.285 28.738 -0.322 0.000 0.898 140 Q HN 0.300 nan 8.270 nan 0.000 0.426 141 G N 1.184 109.863 108.800 -0.202 0.000 2.421 141 G HA2 -0.293 3.707 3.960 0.067 0.000 0.216 141 G HA3 -0.293 3.707 3.960 0.067 0.000 0.216 141 G C 1.483 176.057 174.900 -0.544 0.000 1.171 141 G CA 1.067 46.105 45.100 -0.103 0.000 0.775 141 G HN 0.137 nan 8.290 nan 0.000 0.543 142 K N 0.871 120.738 120.400 -0.888 0.000 2.097 142 K HA -0.052 4.309 4.320 0.067 0.000 0.206 142 K C 2.270 178.705 176.600 -0.275 0.000 1.049 142 K CA 1.782 57.672 56.287 -0.662 0.000 0.933 142 K CB -0.349 31.872 32.500 -0.465 0.000 0.717 142 K HN 0.456 nan 8.250 nan 0.000 0.442 143 E N -0.219 119.857 120.200 -0.206 0.000 2.077 143 E HA -0.210 4.181 4.350 0.067 0.000 0.193 143 E C 2.019 178.517 176.600 -0.169 0.000 0.989 143 E CA 1.402 57.716 56.400 -0.144 0.000 0.800 143 E CB -0.172 29.463 29.700 -0.109 0.000 0.746 143 E HN 0.423 nan 8.360 nan 0.000 0.452 144 M N 0.283 119.793 119.600 -0.151 0.000 2.080 144 M HA -0.189 4.332 4.480 0.067 0.000 0.260 144 M C 2.239 178.340 176.300 -0.331 0.000 1.068 144 M CA 2.019 57.146 55.300 -0.288 0.000 1.109 144 M CB -0.164 32.348 32.600 -0.146 0.000 1.342 144 M HN 0.231 nan 8.290 nan 0.000 0.405 145 A N -0.248 122.526 122.820 -0.078 0.000 1.902 145 A HA -0.155 4.206 4.320 0.067 0.000 0.217 145 A C 2.064 179.645 177.584 -0.004 0.000 1.181 145 A CA 2.307 54.379 52.037 0.057 0.000 0.623 145 A CB -1.315 17.790 19.000 0.175 0.000 0.818 145 A HN 0.616 nan 8.150 nan 0.000 0.443 146 T N -0.353 114.161 114.554 -0.067 0.000 2.746 146 T HA -0.158 4.232 4.350 0.067 0.000 0.267 146 T C 1.976 176.624 174.700 -0.086 0.000 1.039 146 T CA 1.650 63.715 62.100 -0.057 0.000 1.142 146 T CB -0.197 68.630 68.868 -0.068 0.000 0.866 146 T HN 0.622 nan 8.240 nan 0.000 0.444 147 K N 0.039 120.320 120.400 -0.198 0.000 2.032 147 K HA -0.159 4.202 4.320 0.067 0.000 0.209 147 K C 1.699 178.208 176.600 -0.152 0.000 1.048 147 K CA 1.534 57.672 56.287 -0.249 0.000 0.927 147 K CB -0.212 32.016 32.500 -0.453 0.000 0.712 147 K HN 0.355 nan 8.250 nan 0.000 0.441 148 Y N 0.448 120.692 120.300 -0.093 0.000 2.546 148 Y HA 0.056 4.647 4.550 0.068 0.000 0.287 148 Y C 0.591 176.509 175.900 0.029 0.000 1.158 148 Y CA 0.189 58.236 58.100 -0.088 0.000 1.307 148 Y CB -0.612 37.728 38.460 -0.199 0.000 1.036 148 Y HN 0.257 nan 8.280 nan 0.000 0.532 149 N N 0.626 119.411 118.700 0.142 0.000 2.738 149 N HA -0.203 4.578 4.740 0.067 0.000 0.249 149 N C -0.739 174.848 175.510 0.129 0.000 1.047 149 N CA 0.874 53.990 53.050 0.109 0.000 0.707 149 N CB -1.433 37.111 38.487 0.094 0.000 0.937 149 N HN 0.597 nan 8.380 nan 0.000 0.545 150 I N -3.853 116.809 120.570 0.154 0.000 2.934 150 I HA 0.799 5.009 4.170 0.067 0.000 0.306 150 I C -2.362 173.836 176.117 0.136 0.000 1.110 150 I CA -2.485 58.904 61.300 0.149 0.000 1.019 150 I CB 2.216 40.334 38.000 0.198 0.000 1.227 150 I HN -0.229 nan 8.210 nan 0.000 0.434 151 P HA 0.126 nan 4.420 nan 0.000 0.272 151 P C -1.726 175.675 177.300 0.169 0.000 1.223 151 P CA 0.326 63.489 63.100 0.105 0.000 0.784 151 P CB 0.163 31.889 31.700 0.042 0.000 0.923 152 Y N 2.948 123.269 120.300 0.034 0.000 2.364 152 Y HA 0.692 5.282 4.550 0.066 0.000 0.340 152 Y C -1.039 174.864 175.900 0.005 0.000 0.975 152 Y CA -0.950 57.176 58.100 0.043 0.000 1.089 152 Y CB 0.907 39.402 38.460 0.058 0.000 1.192 152 Y HN 0.278 nan 8.280 nan 0.000 0.454 153 I N 5.396 125.602 120.570 -0.606 0.000 2.686 153 I HA 0.379 4.590 4.170 0.067 0.000 0.295 153 I C -1.412 174.287 176.117 -0.696 0.000 1.114 153 I CA -0.605 60.377 61.300 -0.531 0.000 1.038 153 I CB 1.927 39.760 38.000 -0.279 0.000 1.238 153 I HN 0.690 nan 8.210 nan 0.000 0.420 154 E N 4.725 124.621 120.200 -0.507 0.000 2.191 154 E HA 0.483 4.874 4.350 0.067 0.000 0.278 154 E C -0.974 175.478 176.600 -0.248 0.000 0.972 154 E CA -0.575 55.601 56.400 -0.373 0.000 0.804 154 E CB 1.923 31.485 29.700 -0.230 0.000 1.110 154 E HN 0.630 nan 8.360 nan 0.000 0.394 155 T N -1.076 113.342 114.554 -0.227 0.000 2.901 155 T HA 0.594 4.985 4.350 0.067 0.000 0.293 155 T C -0.543 174.071 174.700 -0.143 0.000 1.084 155 T CA -0.925 61.072 62.100 -0.172 0.000 1.008 155 T CB 1.864 70.628 68.868 -0.174 0.000 1.170 155 T HN 0.240 nan 8.240 nan 0.000 0.509 156 S N -0.623 115.004 115.700 -0.123 0.000 2.619 156 S HA 0.629 5.140 4.470 0.067 0.000 0.280 156 S C 0.750 175.271 174.600 -0.131 0.000 1.150 156 S CA -0.173 57.948 58.200 -0.131 0.000 0.978 156 S CB 1.118 64.232 63.200 -0.144 0.000 1.041 156 S HN 1.199 nan 8.310 nan 0.000 0.485 157 A N 4.059 126.805 122.820 -0.124 0.000 2.123 157 A HA 0.270 4.631 4.320 0.067 0.000 0.214 157 A C 1.019 178.390 177.584 -0.355 0.000 1.152 157 A CA 0.381 52.375 52.037 -0.071 0.000 0.728 157 A CB -0.203 18.877 19.000 0.133 0.000 0.814 157 A HN 0.720 nan 8.150 nan 0.000 0.464 158 K N 1.429 121.374 120.400 -0.759 0.000 2.382 158 K HA 0.077 4.437 4.320 0.067 0.000 0.275 158 K C -1.104 175.170 176.600 -0.543 0.000 1.009 158 K CA -0.413 55.111 56.287 -1.272 0.000 0.970 158 K CB 0.273 32.231 32.500 -0.905 0.000 0.934 158 K HN 0.174 nan 8.250 nan 0.000 0.479 159 D N 4.964 125.135 120.400 -0.381 0.000 2.424 159 D HA 0.095 4.776 4.640 0.067 0.000 0.244 159 D C -2.006 174.219 176.300 -0.125 0.000 1.134 159 D CA -0.823 53.091 54.000 -0.142 0.000 0.881 159 D CB 0.767 41.550 40.800 -0.029 0.000 1.191 159 D HN 0.412 nan 8.370 nan 0.000 0.445 160 P HA 0.272 nan 4.420 nan 0.000 0.286 160 P C -2.630 174.616 177.300 -0.091 0.000 1.269 160 P CA -1.339 61.719 63.100 -0.070 0.000 0.787 160 P CB 0.412 32.084 31.700 -0.048 0.000 0.920 161 P HA 0.146 nan 4.420 nan 0.000 0.272 161 P C -0.881 176.376 177.300 -0.072 0.000 1.223 161 P CA -0.290 62.760 63.100 -0.084 0.000 0.784 161 P CB 0.654 32.327 31.700 -0.047 0.000 0.923 162 L N 3.126 124.300 121.223 -0.082 0.000 2.349 162 L HA 0.439 4.820 4.340 0.067 0.000 0.278 162 L C 0.257 177.077 176.870 -0.083 0.000 0.996 162 L CA 0.016 54.810 54.840 -0.078 0.000 0.825 162 L CB 0.244 42.252 42.059 -0.086 0.000 1.243 162 L HN 0.342 nan 8.230 nan 0.000 0.412 163 N N 2.516 121.171 118.700 -0.075 0.000 2.741 163 N HA -0.194 4.586 4.740 0.067 0.000 0.251 163 N C 0.958 176.413 175.510 -0.091 0.000 1.112 163 N CA 1.123 54.120 53.050 -0.089 0.000 0.750 163 N CB -1.291 37.126 38.487 -0.116 0.000 1.119 163 N HN 0.442 nan 8.380 nan 0.000 0.561 164 V N 0.214 120.098 119.914 -0.049 0.000 2.255 164 V HA -0.185 3.976 4.120 0.067 0.000 0.243 164 V C 1.898 178.009 176.094 0.027 0.000 1.038 164 V CA 2.102 64.409 62.300 0.011 0.000 1.008 164 V CB -0.256 31.607 31.823 0.066 0.000 0.645 164 V HN 0.197 nan 8.190 nan 0.000 0.449 165 D N -0.032 120.365 120.400 -0.004 0.000 2.123 165 D HA -0.191 4.489 4.640 0.067 0.000 0.196 165 D C 2.145 178.200 176.300 -0.409 0.000 0.992 165 D CA 1.450 55.355 54.000 -0.159 0.000 0.833 165 D CB -0.260 40.445 40.800 -0.159 0.000 0.954 165 D HN 0.393 nan 8.370 nan 0.000 0.455 166 K N 0.012 120.295 120.400 -0.196 0.000 2.103 166 K HA -0.125 4.235 4.320 0.067 0.000 0.207 166 K C 1.869 178.379 176.600 -0.150 0.000 1.048 166 K CA 1.404 57.617 56.287 -0.123 0.000 0.930 166 K CB -0.022 32.435 32.500 -0.072 0.000 0.716 166 K HN 0.018 nan 8.250 nan 0.000 0.444 167 T N 0.475 114.906 114.554 -0.205 0.000 2.674 167 T HA -0.117 4.273 4.350 0.067 0.000 0.265 167 T C 1.493 175.960 174.700 -0.389 0.000 1.039 167 T CA 1.639 63.558 62.100 -0.300 0.000 1.150 167 T CB -0.342 68.297 68.868 -0.381 0.000 0.864 167 T HN 0.166 nan 8.240 nan 0.000 0.427 168 F N 0.922 120.581 119.950 -0.486 0.000 2.134 168 F HA -0.047 4.519 4.527 0.065 0.000 0.299 168 F C 2.440 178.085 175.800 -0.259 0.000 1.097 168 F CA 1.271 58.932 58.000 -0.565 0.000 1.264 168 F CB -0.616 37.581 39.000 -1.339 0.000 1.001 168 F HN 0.385 nan 8.300 nan 0.000 0.479 169 H N -0.972 118.056 119.070 -0.070 0.000 2.353 169 H HA -0.166 4.431 4.556 0.068 0.000 0.300 169 H C 1.617 176.883 175.328 -0.103 0.000 1.090 169 H CA 0.950 56.964 56.048 -0.057 0.000 1.327 169 H CB -0.102 29.646 29.762 -0.024 0.000 1.383 169 H HN 0.135 nan 8.280 nan 0.000 0.508 170 D N 0.602 121.005 120.400 0.004 0.000 2.178 170 D HA -0.118 4.562 4.640 0.067 0.000 0.201 170 D C 2.144 178.388 176.300 -0.093 0.000 0.980 170 D CA 0.422 54.390 54.000 -0.053 0.000 0.842 170 D CB -0.219 40.537 40.800 -0.074 0.000 0.948 170 D HN 0.183 nan 8.370 nan 0.000 0.472 171 L N 0.462 121.609 121.223 -0.127 0.000 2.046 171 L HA -0.121 4.259 4.340 0.067 0.000 0.208 171 L C 2.193 178.960 176.870 -0.172 0.000 1.077 171 L CA 1.259 56.015 54.840 -0.139 0.000 0.747 171 L CB -0.514 41.447 42.059 -0.162 0.000 0.896 171 L HN -0.126 nan 8.230 nan 0.000 0.432 172 V N -0.028 119.772 119.914 -0.191 0.000 2.332 172 V HA -0.319 3.841 4.120 0.067 0.000 0.248 172 V C 2.722 178.616 176.094 -0.332 0.000 1.055 172 V CA 2.134 64.207 62.300 -0.377 0.000 1.038 172 V CB -0.695 30.936 31.823 -0.319 0.000 0.651 172 V HN 0.464 nan 8.190 nan 0.000 0.450 173 R N -0.488 119.900 120.500 -0.186 0.000 2.091 173 R HA -0.134 4.246 4.340 0.067 0.000 0.238 173 R C 2.239 178.463 176.300 -0.128 0.000 1.136 173 R CA 1.508 57.527 56.100 -0.136 0.000 0.959 173 R CB -0.670 29.581 30.300 -0.082 0.000 0.856 173 R HN 0.404 nan 8.270 nan 0.000 0.437 174 V N 1.460 121.300 119.914 -0.123 0.000 2.287 174 V HA -0.265 3.895 4.120 0.067 0.000 0.248 174 V C 2.248 178.258 176.094 -0.140 0.000 1.053 174 V CA 1.869 64.104 62.300 -0.108 0.000 1.027 174 V CB -0.422 31.346 31.823 -0.091 0.000 0.646 174 V HN 0.279 nan 8.190 nan 0.000 0.447 175 I N -0.452 120.001 120.570 -0.196 0.000 2.163 175 I HA -0.277 3.934 4.170 0.067 0.000 0.243 175 I C 2.722 178.753 176.117 -0.144 0.000 1.085 175 I CA 1.721 62.898 61.300 -0.205 0.000 1.347 175 I CB -0.439 37.395 38.000 -0.276 0.000 1.044 175 I HN 0.201 nan 8.210 nan 0.000 0.408 176 R N 0.278 120.678 120.500 -0.168 0.000 2.148 176 R HA -0.155 4.226 4.340 0.067 0.000 0.227 176 R C 2.067 178.339 176.300 -0.047 0.000 1.103 176 R CA 1.091 57.145 56.100 -0.076 0.000 0.983 176 R CB -0.172 30.079 30.300 -0.082 0.000 0.874 176 R HN 0.499 nan 8.270 nan 0.000 0.451 177 Q N 0.355 120.118 119.800 -0.063 0.000 2.408 177 Q HA -0.023 4.358 4.340 0.067 0.000 0.205 177 Q C 0.480 176.458 176.000 -0.037 0.000 0.919 177 Q CA 0.045 55.822 55.803 -0.042 0.000 0.932 177 Q CB 0.431 29.143 28.738 -0.043 0.000 1.058 177 Q HN 0.409 nan 8.270 nan 0.000 0.517 178 Q N 0.000 119.769 119.800 -0.052 0.000 2.315 178 Q HA 0.000 4.380 4.340 0.067 0.000 0.214 178 Q CA 0.000 55.772 55.803 -0.051 0.000 1.022 178 Q CB 0.000 28.683 28.738 -0.092 0.000 1.108 178 Q HN 0.000 nan 8.270 nan 0.000 0.481