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 2h16_1_A DATA FIRST_RESID 15 DATA SEQUENCE QEHKVIIVGL DNAGKTTILY QFSMNEVVHT XXXXXXNVEE IVINNTRFLM DATA SEQUENCE WDIGXXXXXX XXWNTYYTNT EFVIVVVDST DRERISVTRE ELYKMLAHED DATA SEQUENCE LRKAGLLIFA NKQDVKECMT VAEISQFLKL TSIKDHQWHI QACCALTGEG DATA SEQUENCE LCQGLEWMMS RLK 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 15 Q HA 0.000 nan 4.340 nan 0.000 0.214 15 Q C 0.000 175.855 176.000 -0.242 0.000 1.003 15 Q CA 0.000 55.707 55.803 -0.159 0.000 1.022 15 Q CB 0.000 28.621 28.738 -0.194 0.000 1.108 16 E N 2.461 122.539 120.200 -0.202 0.000 2.283 16 E HA 0.354 4.703 4.350 -0.002 0.000 0.278 16 E C -0.677 175.765 176.600 -0.264 0.000 1.027 16 E CA -0.528 55.782 56.400 -0.149 0.000 0.843 16 E CB 0.814 30.507 29.700 -0.012 0.000 1.062 16 E HN 0.677 nan 8.360 nan 0.000 0.401 17 H N 2.001 121.044 119.070 -0.045 0.000 2.581 17 H HA 0.183 4.737 4.556 -0.003 0.000 0.308 17 H C 0.120 175.608 175.328 0.266 0.000 1.040 17 H CA -0.421 55.657 56.048 0.050 0.000 1.231 17 H CB 1.405 31.091 29.762 -0.128 0.000 1.396 17 H HN 0.239 nan 8.280 nan 0.000 0.467 18 K N 3.355 123.971 120.400 0.360 0.000 2.297 18 K HA 0.338 4.657 4.320 -0.002 0.000 0.286 18 K C -0.954 175.931 176.600 0.475 0.000 1.053 18 K CA -0.449 56.090 56.287 0.419 0.000 0.940 18 K CB 0.582 33.277 32.500 0.324 0.000 1.019 18 K HN 0.252 nan 8.250 nan 0.000 0.475 19 V N 6.628 126.861 119.914 0.531 0.000 2.588 19 V HA 0.403 4.522 4.120 -0.002 0.000 0.304 19 V C -0.119 176.256 176.094 0.467 0.000 1.042 19 V CA -0.950 61.640 62.300 0.484 0.000 0.877 19 V CB 1.432 33.516 31.823 0.434 0.000 0.996 19 V HN 0.753 nan 8.190 nan 0.000 0.425 20 I N 2.341 123.125 120.570 0.357 0.000 2.493 20 I HA 0.707 4.876 4.170 -0.002 0.000 0.298 20 I C -0.902 175.380 176.117 0.275 0.000 0.998 20 I CA -0.671 60.824 61.300 0.324 0.000 1.137 20 I CB 1.900 40.042 38.000 0.236 0.000 1.310 20 I HN 0.434 nan 8.210 nan 0.000 0.445 21 I N 6.711 127.442 120.570 0.269 0.000 2.362 21 I HA 0.500 4.669 4.170 -0.002 0.000 0.289 21 I C -0.230 175.990 176.117 0.172 0.000 0.994 21 I CA -0.873 60.560 61.300 0.222 0.000 1.158 21 I CB 1.813 39.943 38.000 0.217 0.000 1.315 21 I HN 0.564 nan 8.210 nan 0.000 0.451 22 V N 2.674 122.671 119.914 0.138 0.000 2.962 22 V HA 1.117 5.236 4.120 -0.002 0.000 0.313 22 V C -0.205 175.936 176.094 0.078 0.000 1.099 22 V CA -0.405 61.959 62.300 0.107 0.000 0.971 22 V CB 1.610 33.493 31.823 0.100 0.000 1.028 22 V HN 0.957 nan 8.190 nan 0.000 0.430 23 G N 1.345 110.183 108.800 0.062 0.000 2.316 23 G HA2 0.404 4.363 3.960 -0.002 0.000 0.296 23 G HA3 0.404 4.363 3.960 -0.002 0.000 0.296 23 G C -1.371 173.549 174.900 0.034 0.000 1.399 23 G CA -0.899 44.226 45.100 0.042 0.000 0.833 23 G HN 0.979 nan 8.290 nan 0.000 0.565 24 L N 1.046 122.282 121.223 0.022 0.000 2.474 24 L HA 0.226 4.565 4.340 -0.002 0.000 0.259 24 L C 0.796 177.673 176.870 0.011 0.000 1.232 24 L CA -0.651 54.198 54.840 0.016 0.000 0.821 24 L CB 0.256 42.319 42.059 0.008 0.000 1.108 24 L HN 0.752 nan 8.230 nan 0.000 0.495 25 D N 0.736 121.141 120.400 0.008 0.000 2.443 25 D HA -0.094 4.545 4.640 -0.002 0.000 0.239 25 D C 0.384 176.680 176.300 -0.006 0.000 1.136 25 D CA -0.055 53.946 54.000 0.002 0.000 0.879 25 D CB 0.542 41.343 40.800 0.001 0.000 1.195 25 D HN 0.664 nan 8.370 nan 0.000 0.443 26 N N 0.064 118.757 118.700 -0.012 0.000 2.909 26 N HA -0.250 4.489 4.740 -0.002 0.000 0.242 26 N C 0.924 176.420 175.510 -0.023 0.000 0.975 26 N CA 1.328 54.366 53.050 -0.021 0.000 0.921 26 N CB -1.180 37.295 38.487 -0.021 0.000 1.112 26 N HN 0.559 nan 8.380 nan 0.000 0.581 27 A N -0.336 122.474 122.820 -0.016 0.000 1.968 27 A HA 0.444 4.763 4.320 -0.002 0.000 0.217 27 A C 1.862 179.429 177.584 -0.028 0.000 1.169 27 A CA 2.011 54.039 52.037 -0.015 0.000 0.638 27 A CB -0.344 18.657 19.000 0.001 0.000 0.812 27 A HN 1.450 nan 8.150 nan 0.000 0.446 28 G N -1.623 107.153 108.800 -0.039 0.000 2.200 28 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.145 28 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.145 28 G C 0.760 175.609 174.900 -0.084 0.000 1.021 28 G CA 0.462 45.520 45.100 -0.070 0.000 0.720 28 G HN 0.393 nan 8.290 nan 0.000 0.494 29 K N 0.111 120.483 120.400 -0.046 0.000 2.032 29 K HA -0.080 4.239 4.320 -0.002 0.000 0.209 29 K C 2.539 179.104 176.600 -0.058 0.000 1.048 29 K CA 1.992 58.258 56.287 -0.035 0.000 0.927 29 K CB -0.316 32.195 32.500 0.018 0.000 0.712 29 K HN 0.303 nan 8.250 nan 0.000 0.441 30 T N 0.747 115.275 114.554 -0.044 0.000 2.708 30 T HA -0.121 4.228 4.350 -0.002 0.000 0.266 30 T C 1.970 176.635 174.700 -0.058 0.000 1.037 30 T CA 1.876 63.953 62.100 -0.037 0.000 1.146 30 T CB -0.405 68.439 68.868 -0.040 0.000 0.865 30 T HN 0.303 nan 8.240 nan 0.000 0.435 31 T N 2.078 116.573 114.554 -0.099 0.000 2.821 31 T HA 0.090 4.439 4.350 -0.002 0.000 0.267 31 T C 2.007 176.628 174.700 -0.131 0.000 1.046 31 T CA 0.755 62.790 62.100 -0.108 0.000 1.139 31 T CB -0.342 68.448 68.868 -0.130 0.000 0.871 31 T HN 0.309 nan 8.240 nan 0.000 0.454 32 I N 0.504 120.916 120.570 -0.264 0.000 2.252 32 I HA -0.115 4.054 4.170 -0.002 0.000 0.245 32 I C 2.317 177.968 176.117 -0.776 0.000 1.102 32 I CA 0.819 61.789 61.300 -0.551 0.000 1.385 32 I CB -0.293 37.332 38.000 -0.625 0.000 1.064 32 I HN 0.167 nan 8.210 nan 0.000 0.414 33 L N 0.383 121.336 121.223 -0.451 0.000 2.027 33 L HA -0.262 4.077 4.340 -0.002 0.000 0.206 33 L C 2.490 179.317 176.870 -0.072 0.000 1.074 33 L CA 1.876 56.559 54.840 -0.262 0.000 0.745 33 L CB -1.107 40.935 42.059 -0.028 0.000 0.898 33 L HN 0.267 nan 8.230 nan 0.000 0.433 34 Y N -0.050 120.165 120.300 -0.141 0.000 2.114 34 Y HA -0.326 4.224 4.550 -0.001 0.000 0.282 34 Y C 2.492 178.350 175.900 -0.070 0.000 1.165 34 Y CA 2.244 60.297 58.100 -0.078 0.000 1.148 34 Y CB -0.174 38.240 38.460 -0.077 0.000 0.972 34 Y HN 0.314 nan 8.280 nan 0.000 0.504 35 Q N -0.640 119.159 119.800 -0.001 0.000 2.224 35 Q HA -0.136 4.202 4.340 -0.002 0.000 0.203 35 Q C 2.100 178.096 176.000 -0.007 0.000 0.970 35 Q CA 1.047 56.813 55.803 -0.061 0.000 0.865 35 Q CB -0.484 28.226 28.738 -0.048 0.000 0.922 35 Q HN 0.510 nan 8.270 nan 0.000 0.445 36 F N 1.169 121.071 119.950 -0.079 0.000 2.120 36 F HA -0.175 4.352 4.527 0.000 0.000 0.300 36 F C 2.527 178.273 175.800 -0.089 0.000 1.095 36 F CA 0.927 58.884 58.000 -0.072 0.000 1.249 36 F CB -1.023 37.950 39.000 -0.044 0.000 0.995 36 F HN -0.026 nan 8.300 nan 0.000 0.480 37 S N -0.679 115.058 115.700 0.062 0.000 2.440 37 S HA -0.162 4.306 4.470 -0.002 0.000 0.238 37 S C 1.866 176.416 174.600 -0.085 0.000 1.010 37 S CA 1.020 59.194 58.200 -0.042 0.000 0.972 37 S CB -0.161 62.955 63.200 -0.140 0.000 0.774 37 S HN 0.184 nan 8.310 nan 0.000 0.501 38 M N 0.847 120.379 119.600 -0.113 0.000 2.441 38 M HA 0.217 4.696 4.480 -0.002 0.000 0.244 38 M C 0.580 176.859 176.300 -0.034 0.000 1.122 38 M CA -0.046 55.196 55.300 -0.097 0.000 1.041 38 M CB -1.110 31.410 32.600 -0.133 0.000 1.438 38 M HN 0.161 nan 8.290 nan 0.000 0.484 39 N N 2.145 120.847 118.700 0.003 0.000 2.518 39 N HA -0.062 4.677 4.740 -0.002 0.000 0.266 39 N C 0.987 176.489 175.510 -0.014 0.000 1.196 39 N CA 0.226 53.285 53.050 0.015 0.000 0.947 39 N CB 1.345 39.867 38.487 0.059 0.000 1.098 39 N HN 0.164 nan 8.380 nan 0.000 0.450 40 E N 2.630 122.819 120.200 -0.017 0.000 2.114 40 E HA -0.191 4.158 4.350 -0.002 0.000 0.199 40 E C 1.517 178.081 176.600 -0.060 0.000 1.008 40 E CA 1.688 58.067 56.400 -0.034 0.000 0.810 40 E CB 0.067 29.753 29.700 -0.024 0.000 0.739 40 E HN 0.602 nan 8.360 nan 0.000 0.456 41 V N -1.272 118.608 119.914 -0.057 0.000 3.217 41 V HA 0.059 4.178 4.120 -0.002 0.000 0.264 41 V C 1.215 177.246 176.094 -0.105 0.000 1.135 41 V CA 0.116 62.366 62.300 -0.083 0.000 1.142 41 V CB 0.068 31.848 31.823 -0.071 0.000 0.754 41 V HN -0.116 nan 8.190 nan 0.000 0.484 42 V N 2.164 122.030 119.914 -0.080 0.000 2.465 42 V HA 0.342 4.461 4.120 -0.002 0.000 0.279 42 V C 0.423 176.483 176.094 -0.056 0.000 1.045 42 V CA -0.675 61.596 62.300 -0.047 0.000 0.938 42 V CB 0.671 32.486 31.823 -0.013 0.000 0.986 42 V HN 0.505 nan 8.190 nan 0.000 0.467 43 H N 2.778 121.850 119.070 0.003 0.000 3.001 43 H HA 0.056 4.609 4.556 -0.005 0.000 0.334 43 H C 0.720 176.046 175.328 -0.003 0.000 1.034 43 H CA 0.348 56.397 56.048 0.002 0.000 1.420 43 H CB 0.792 30.558 29.762 0.007 0.000 1.405 43 H HN 0.669 nan 8.280 nan 0.000 0.593 52 V N 1.628 121.471 119.914 -0.119 0.000 2.380 52 V HA 0.739 4.858 4.120 -0.002 0.000 0.286 52 V C -1.013 174.924 176.094 -0.262 0.000 1.015 52 V CA -0.644 61.436 62.300 -0.367 0.000 0.834 52 V CB 1.105 32.507 31.823 -0.702 0.000 1.009 52 V HN 0.447 nan 8.190 nan 0.000 0.428 53 E N 2.386 122.472 120.200 -0.189 0.000 2.222 53 E HA 0.425 4.774 4.350 -0.002 0.000 0.267 53 E C -0.651 175.920 176.600 -0.049 0.000 0.884 53 E CA -0.503 55.850 56.400 -0.078 0.000 0.764 53 E CB 1.982 31.686 29.700 0.006 0.000 1.169 53 E HN 0.720 nan 8.360 nan 0.000 0.413 54 E N 4.058 124.243 120.200 -0.026 0.000 2.259 54 E HA 0.218 4.567 4.350 -0.002 0.000 0.281 54 E C -0.599 176.044 176.600 0.072 0.000 1.037 54 E CA -0.384 56.032 56.400 0.026 0.000 0.854 54 E CB 0.552 30.258 29.700 0.009 0.000 1.051 54 E HN 0.353 nan 8.360 nan 0.000 0.409 55 I N 5.367 126.017 120.570 0.134 0.000 2.410 55 I HA 0.233 4.402 4.170 -0.002 0.000 0.286 55 I C -0.467 175.778 176.117 0.214 0.000 1.009 55 I CA -0.747 60.638 61.300 0.143 0.000 1.111 55 I CB 1.421 39.477 38.000 0.094 0.000 1.262 55 I HN 0.268 nan 8.210 nan 0.000 0.443 56 V N 7.676 127.694 119.914 0.173 0.000 2.398 56 V HA 0.515 4.634 4.120 -0.002 0.000 0.286 56 V C 0.114 176.355 176.094 0.244 0.000 1.026 56 V CA -0.480 61.940 62.300 0.201 0.000 0.868 56 V CB 2.279 34.181 31.823 0.132 0.000 0.982 56 V HN 0.440 nan 8.190 nan 0.000 0.443 57 I N 5.360 126.078 120.570 0.247 0.000 2.418 57 I HA 0.469 4.638 4.170 -0.002 0.000 0.287 57 I C 0.496 176.708 176.117 0.160 0.000 1.008 57 I CA -0.321 61.078 61.300 0.166 0.000 1.104 57 I CB 1.637 39.717 38.000 0.133 0.000 1.264 57 I HN 0.707 nan 8.210 nan 0.000 0.438 58 N N 4.219 123.000 118.700 0.135 0.000 1.518 58 N HA -0.308 4.431 4.740 -0.002 0.000 0.146 58 N C 0.522 176.160 175.510 0.214 0.000 0.621 58 N CA 1.947 55.096 53.050 0.165 0.000 1.108 58 N CB -0.629 37.898 38.487 0.067 0.000 1.310 58 N HN 0.647 nan 8.380 nan 0.000 0.457 59 N N 0.656 119.414 118.700 0.096 0.000 2.205 59 N HA 0.095 4.834 4.740 -0.002 0.000 0.201 59 N C -0.525 174.994 175.510 0.014 0.000 1.128 59 N CA 0.373 53.449 53.050 0.043 0.000 0.867 59 N CB 0.436 38.936 38.487 0.021 0.000 0.996 59 N HN 0.400 nan 8.380 nan 0.000 0.503 60 T N 1.705 116.266 114.554 0.013 0.000 2.771 60 T HA 0.334 4.683 4.350 -0.002 0.000 0.291 60 T C 0.468 175.105 174.700 -0.106 0.000 0.954 60 T CA -0.367 61.678 62.100 -0.092 0.000 1.045 60 T CB 1.341 70.086 68.868 -0.206 0.000 0.917 60 T HN -0.056 nan 8.240 nan 0.000 0.484 61 R N 2.379 122.803 120.500 -0.126 0.000 2.294 61 R HA 0.475 4.814 4.340 -0.002 0.000 0.319 61 R C -0.972 175.217 176.300 -0.186 0.000 0.984 61 R CA -0.457 55.603 56.100 -0.067 0.000 0.861 61 R CB 0.851 31.138 30.300 -0.022 0.000 1.104 61 R HN 0.484 nan 8.270 nan 0.000 0.451 62 F N 2.539 122.560 119.950 0.118 0.000 2.443 62 F HA 0.338 4.864 4.527 -0.003 0.000 0.335 62 F C -0.073 175.788 175.800 0.100 0.000 1.104 62 F CA -1.087 56.999 58.000 0.142 0.000 1.013 62 F CB 1.331 40.377 39.000 0.076 0.000 1.136 62 F HN 0.200 nan 8.300 nan 0.000 0.470 63 L N 5.173 126.575 121.223 0.299 0.000 2.277 63 L HA 0.506 4.844 4.340 -0.002 0.000 0.284 63 L C -0.862 176.107 176.870 0.166 0.000 1.028 63 L CA -0.404 54.519 54.840 0.139 0.000 0.835 63 L CB 0.466 42.602 42.059 0.129 0.000 1.215 63 L HN 0.506 nan 8.230 nan 0.000 0.425 64 M N 4.567 124.200 119.600 0.055 0.000 2.205 64 M HA 0.314 4.793 4.480 -0.002 0.000 0.344 64 M C -1.515 174.791 176.300 0.011 0.000 1.085 64 M CA -0.272 55.125 55.300 0.162 0.000 1.001 64 M CB 1.176 33.916 32.600 0.233 0.000 1.626 64 M HN 0.469 nan 8.290 nan 0.000 0.442 65 W N 1.774 123.175 121.300 0.170 0.000 2.417 65 W HA 0.315 4.973 4.660 -0.002 0.000 0.315 65 W C -0.157 176.439 176.519 0.129 0.000 1.045 65 W CA -0.432 56.994 57.345 0.135 0.000 1.221 65 W CB 0.630 30.166 29.460 0.126 0.000 1.309 65 W HN 0.458 nan 8.180 nan 0.000 0.453 66 D N 3.621 124.192 120.400 0.285 0.000 2.339 66 D HA 0.135 4.774 4.640 -0.002 0.000 0.241 66 D C -0.435 175.988 176.300 0.205 0.000 1.183 66 D CA -0.272 53.849 54.000 0.202 0.000 0.859 66 D CB 0.718 41.593 40.800 0.125 0.000 1.067 66 D HN 0.112 nan 8.370 nan 0.000 0.484 67 I N 4.192 124.873 120.570 0.186 0.000 2.294 67 I HA 0.416 4.585 4.170 -0.002 0.000 0.295 67 I C 1.439 177.617 176.117 0.102 0.000 1.098 67 I CA 0.202 61.591 61.300 0.148 0.000 1.277 67 I CB -0.354 37.732 38.000 0.144 0.000 1.434 67 I HN 0.645 nan 8.210 nan 0.000 0.498 78 N N 0.979 119.766 118.700 0.145 0.000 2.515 78 N HA 0.655 5.394 4.740 -0.002 0.000 0.279 78 N C -0.222 175.263 175.510 -0.042 0.000 1.164 78 N CA 0.869 53.947 53.050 0.046 0.000 0.982 78 N CB 1.382 39.877 38.487 0.013 0.000 1.170 78 N HN -0.060 nan 8.380 nan 0.000 0.474 79 T N 0.059 114.562 114.554 -0.085 0.000 2.881 79 T HA 0.380 4.729 4.350 -0.002 0.000 0.290 79 T C 0.458 175.015 174.700 -0.239 0.000 1.000 79 T CA -0.374 61.605 62.100 -0.202 0.000 0.978 79 T CB 0.096 68.848 68.868 -0.193 0.000 0.997 79 T HN 0.485 nan 8.240 nan 0.000 0.443 80 Y N 2.616 122.720 120.300 -0.327 0.000 2.497 80 Y HA -0.017 4.531 4.550 -0.002 0.000 0.292 80 Y C 1.856 177.675 175.900 -0.135 0.000 1.137 80 Y CA 0.167 58.087 58.100 -0.299 0.000 1.285 80 Y CB -0.772 37.547 38.460 -0.235 0.000 0.991 80 Y HN 0.849 nan 8.280 nan 0.000 0.556 81 Y N -0.105 120.060 120.300 -0.225 0.000 2.509 81 Y HA -0.005 4.544 4.550 -0.002 0.000 0.293 81 Y C 1.464 177.284 175.900 -0.134 0.000 1.133 81 Y CA -0.190 57.780 58.100 -0.217 0.000 1.283 81 Y CB -1.514 36.695 38.460 -0.419 0.000 1.001 81 Y HN 0.066 nan 8.280 nan 0.000 0.555 82 T N 2.919 117.489 114.554 0.026 0.000 2.867 82 T HA -0.034 4.315 4.350 -0.002 0.000 0.297 82 T C 0.637 175.346 174.700 0.015 0.000 0.989 82 T CA 0.192 62.307 62.100 0.026 0.000 1.159 82 T CB -0.044 68.822 68.868 -0.004 0.000 0.928 82 T HN 0.356 nan 8.240 nan 0.000 0.538 83 N N 0.561 119.284 118.700 0.038 0.000 2.800 83 N HA -0.144 4.595 4.740 -0.002 0.000 0.250 83 N C -0.091 175.453 175.510 0.056 0.000 1.078 83 N CA 0.965 54.039 53.050 0.039 0.000 0.804 83 N CB -1.770 36.738 38.487 0.036 0.000 1.135 83 N HN 0.637 nan 8.380 nan 0.000 0.565 84 T N 0.569 115.156 114.554 0.055 0.000 2.853 84 T HA 0.053 4.402 4.350 -0.002 0.000 0.298 84 T C 1.551 176.278 174.700 0.044 0.000 0.978 84 T CA 0.182 62.328 62.100 0.078 0.000 1.152 84 T CB 1.691 70.592 68.868 0.056 0.000 0.914 84 T HN 0.211 nan 8.240 nan 0.000 0.539 85 E N 2.045 122.286 120.200 0.068 0.000 2.201 85 E HA 0.114 4.463 4.350 -0.002 0.000 0.193 85 E C -0.502 175.854 176.600 -0.407 0.000 0.957 85 E CA 0.408 56.727 56.400 -0.135 0.000 0.858 85 E CB 0.379 30.061 29.700 -0.029 0.000 0.816 85 E HN 0.571 nan 8.360 nan 0.000 0.475 86 F N 0.277 120.348 119.950 0.201 0.000 2.556 86 F HA 0.376 4.901 4.527 -0.003 0.000 0.314 86 F C -0.694 175.198 175.800 0.154 0.000 1.106 86 F CA -1.050 57.064 58.000 0.191 0.000 0.911 86 F CB 2.037 41.163 39.000 0.209 0.000 1.190 86 F HN -0.334 nan 8.300 nan 0.000 0.448 87 V N 4.695 124.783 119.914 0.290 0.000 2.370 87 V HA 0.410 4.529 4.120 -0.002 0.000 0.283 87 V C -0.039 176.165 176.094 0.183 0.000 1.023 87 V CA -0.650 61.751 62.300 0.168 0.000 0.857 87 V CB 1.433 33.268 31.823 0.019 0.000 0.985 87 V HN 0.545 nan 8.190 nan 0.000 0.443 88 I N 5.369 126.053 120.570 0.190 0.000 2.312 88 I HA 0.366 4.535 4.170 -0.002 0.000 0.290 88 I C -0.419 175.780 176.117 0.136 0.000 1.008 88 I CA -0.533 60.871 61.300 0.173 0.000 1.226 88 I CB 1.670 39.847 38.000 0.295 0.000 1.371 88 I HN 0.296 nan 8.210 nan 0.000 0.468 89 V N 7.584 127.540 119.914 0.070 0.000 2.370 89 V HA 0.292 4.411 4.120 -0.002 0.000 0.279 89 V C 0.125 176.276 176.094 0.095 0.000 1.029 89 V CA -0.677 61.654 62.300 0.051 0.000 0.870 89 V CB 1.761 33.568 31.823 -0.026 0.000 0.984 89 V HN 0.367 nan 8.190 nan 0.000 0.451 90 V N 6.028 126.007 119.914 0.108 0.000 2.370 90 V HA 0.413 4.532 4.120 -0.002 0.000 0.279 90 V C -0.055 176.074 176.094 0.059 0.000 1.029 90 V CA -0.482 61.889 62.300 0.117 0.000 0.870 90 V CB 1.580 33.457 31.823 0.090 0.000 0.984 90 V HN 0.607 nan 8.190 nan 0.000 0.451 91 V N 3.664 123.611 119.914 0.054 0.000 2.384 91 V HA 0.322 4.441 4.120 -0.002 0.000 0.287 91 V C -0.087 176.012 176.094 0.008 0.000 1.020 91 V CA -0.661 61.650 62.300 0.018 0.000 0.850 91 V CB 1.838 33.665 31.823 0.007 0.000 0.987 91 V HN 0.891 nan 8.190 nan 0.000 0.436 92 D N 3.326 123.720 120.400 -0.010 0.000 2.342 92 D HA 0.088 4.727 4.640 -0.002 0.000 0.260 92 D C 1.181 177.462 176.300 -0.032 0.000 1.278 92 D CA 0.278 54.265 54.000 -0.022 0.000 0.910 92 D CB 1.380 42.164 40.800 -0.027 0.000 1.079 92 D HN 0.497 nan 8.370 nan 0.000 0.496 93 S N 1.940 117.624 115.700 -0.027 0.000 2.507 93 S HA -0.128 4.341 4.470 -0.002 0.000 0.235 93 S C 1.882 176.454 174.600 -0.045 0.000 0.988 93 S CA 1.162 59.341 58.200 -0.034 0.000 0.944 93 S CB -0.117 63.071 63.200 -0.020 0.000 0.762 93 S HN 0.766 nan 8.310 nan 0.000 0.526 94 T N -1.173 113.356 114.554 -0.042 0.000 3.067 94 T HA 0.043 4.392 4.350 -0.002 0.000 0.257 94 T C 0.517 175.184 174.700 -0.054 0.000 1.105 94 T CA 0.219 62.293 62.100 -0.044 0.000 1.104 94 T CB -0.160 68.687 68.868 -0.035 0.000 0.925 94 T HN 0.037 nan 8.240 nan 0.000 0.498 95 D N 1.457 121.821 120.400 -0.061 0.000 2.558 95 D HA 0.253 4.892 4.640 -0.002 0.000 0.221 95 D C 1.141 177.380 176.300 -0.101 0.000 1.143 95 D CA -0.336 53.624 54.000 -0.067 0.000 1.010 95 D CB 0.322 41.090 40.800 -0.054 0.000 1.068 95 D HN 0.322 nan 8.370 nan 0.000 0.511 96 R N 0.211 120.648 120.500 -0.104 0.000 2.148 96 R HA -0.071 4.268 4.340 -0.002 0.000 0.223 96 R C 1.855 178.069 176.300 -0.142 0.000 1.088 96 R CA 0.690 56.702 56.100 -0.146 0.000 0.985 96 R CB 0.294 30.525 30.300 -0.114 0.000 0.880 96 R HN 0.168 nan 8.270 nan 0.000 0.451 97 E N 0.381 120.527 120.200 -0.090 0.000 2.152 97 E HA -0.045 4.304 4.350 -0.002 0.000 0.192 97 E C 1.603 178.169 176.600 -0.058 0.000 0.983 97 E CA 0.903 57.265 56.400 -0.062 0.000 0.818 97 E CB -0.039 29.638 29.700 -0.039 0.000 0.758 97 E HN 0.411 nan 8.360 nan 0.000 0.467 98 R N -0.688 119.772 120.500 -0.066 0.000 2.397 98 R HA 0.399 4.738 4.340 -0.002 0.000 0.241 98 R C 2.127 178.396 176.300 -0.052 0.000 0.914 98 R CA -0.076 55.999 56.100 -0.041 0.000 1.071 98 R CB 0.023 30.308 30.300 -0.025 0.000 1.116 98 R HN 0.263 nan 8.270 nan 0.000 0.524 99 I N 1.658 122.146 120.570 -0.137 0.000 2.361 99 I HA -0.278 3.891 4.170 -0.002 0.000 0.251 99 I C 1.939 178.064 176.117 0.013 0.000 1.133 99 I CA 1.482 62.677 61.300 -0.175 0.000 1.413 99 I CB 0.091 37.831 38.000 -0.432 0.000 1.073 99 I HN 0.160 nan 8.210 nan 0.000 0.424 100 S N -0.002 115.738 115.700 0.067 0.000 2.368 100 S HA -0.153 4.316 4.470 -0.002 0.000 0.225 100 S C 1.876 176.586 174.600 0.183 0.000 1.030 100 S CA 1.367 59.755 58.200 0.314 0.000 0.999 100 S CB -1.082 62.271 63.200 0.254 0.000 0.844 100 S HN 0.334 nan 8.310 nan 0.000 0.459 101 V N 2.333 122.304 119.914 0.095 0.000 2.295 101 V HA -0.175 3.944 4.120 -0.002 0.000 0.246 101 V C 2.886 179.022 176.094 0.070 0.000 1.049 101 V CA 2.308 64.648 62.300 0.067 0.000 1.024 101 V CB -1.634 30.211 31.823 0.037 0.000 0.648 101 V HN 0.573 nan 8.190 nan 0.000 0.447 102 T N -0.408 114.184 114.554 0.063 0.000 2.746 102 T HA -0.244 4.105 4.350 -0.002 0.000 0.267 102 T C 2.049 176.787 174.700 0.065 0.000 1.039 102 T CA 1.869 63.998 62.100 0.048 0.000 1.142 102 T CB -0.282 68.602 68.868 0.027 0.000 0.866 102 T HN 0.401 nan 8.240 nan 0.000 0.444 103 R N 1.100 121.687 120.500 0.146 0.000 2.083 103 R HA -0.141 4.198 4.340 -0.002 0.000 0.237 103 R C 2.589 178.999 176.300 0.182 0.000 1.137 103 R CA 1.764 57.973 56.100 0.182 0.000 0.951 103 R CB -0.140 30.328 30.300 0.281 0.000 0.851 103 R HN 0.301 nan 8.270 nan 0.000 0.434 104 E N 0.453 120.739 120.200 0.144 0.000 2.051 104 E HA -0.155 4.193 4.350 -0.002 0.000 0.192 104 E C 1.896 178.557 176.600 0.101 0.000 0.991 104 E CA 1.399 57.872 56.400 0.122 0.000 0.799 104 E CB -0.271 29.479 29.700 0.084 0.000 0.748 104 E HN 0.482 nan 8.360 nan 0.000 0.449 105 E N 0.198 120.438 120.200 0.066 0.000 2.110 105 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 105 E C 2.230 178.829 176.600 -0.002 0.000 0.988 105 E CA 0.798 57.224 56.400 0.044 0.000 0.804 105 E CB -0.590 29.134 29.700 0.039 0.000 0.745 105 E HN 0.281 nan 8.360 nan 0.000 0.458 106 L N 0.206 121.389 121.223 -0.066 0.000 1.970 106 L HA -0.212 4.127 4.340 -0.002 0.000 0.212 106 L C 2.196 178.891 176.870 -0.291 0.000 1.071 106 L CA 1.829 56.527 54.840 -0.237 0.000 0.751 106 L CB -0.935 40.888 42.059 -0.392 0.000 0.889 106 L HN 0.021 nan 8.230 nan 0.000 0.432 107 Y N 0.035 120.303 120.300 -0.055 0.000 2.314 107 Y HA -0.158 4.391 4.550 -0.002 0.000 0.293 107 Y C 2.665 178.554 175.900 -0.018 0.000 1.129 107 Y CA 1.681 59.749 58.100 -0.052 0.000 1.201 107 Y CB -0.523 37.904 38.460 -0.055 0.000 0.999 107 Y HN 0.287 nan 8.280 nan 0.000 0.541 108 K N 0.513 120.989 120.400 0.127 0.000 2.057 108 K HA -0.253 4.066 4.320 -0.002 0.000 0.207 108 K C 2.230 178.889 176.600 0.098 0.000 1.049 108 K CA 1.765 58.115 56.287 0.104 0.000 0.931 108 K CB -0.272 32.285 32.500 0.095 0.000 0.714 108 K HN 0.343 nan 8.250 nan 0.000 0.440 109 M N 0.665 120.289 119.600 0.041 0.000 2.132 109 M HA -0.113 4.366 4.480 -0.002 0.000 0.263 109 M C 1.648 177.906 176.300 -0.070 0.000 1.065 109 M CA 1.395 56.679 55.300 -0.026 0.000 1.122 109 M CB 0.015 32.541 32.600 -0.123 0.000 1.365 109 M HN 0.168 nan 8.290 nan 0.000 0.411 110 L N 0.288 121.456 121.223 -0.092 0.000 2.265 110 L HA -0.105 4.233 4.340 -0.002 0.000 0.215 110 L C 2.398 179.323 176.870 0.092 0.000 1.117 110 L CA 0.827 55.615 54.840 -0.087 0.000 0.782 110 L CB -0.841 41.111 42.059 -0.179 0.000 0.914 110 L HN 0.449 nan 8.230 nan 0.000 0.441 111 A N -2.254 120.630 122.820 0.107 0.000 2.218 111 A HA -0.054 4.265 4.320 -0.002 0.000 0.209 111 A C 0.956 178.611 177.584 0.118 0.000 1.168 111 A CA -0.062 52.045 52.037 0.116 0.000 0.804 111 A CB -0.493 18.564 19.000 0.096 0.000 0.834 111 A HN 0.288 nan 8.150 nan 0.000 0.482 112 H N 1.041 120.146 119.070 0.059 0.000 2.764 112 H HA 0.054 4.609 4.556 -0.002 0.000 0.341 112 H C 1.299 176.671 175.328 0.074 0.000 1.072 112 H CA 0.984 57.084 56.048 0.088 0.000 1.444 112 H CB 0.882 30.733 29.762 0.147 0.000 1.458 112 H HN 0.670 nan 8.280 nan 0.000 0.572 113 E N 3.132 123.333 120.200 0.002 0.000 2.153 113 E HA -0.193 4.156 4.350 -0.002 0.000 0.194 113 E C 0.480 177.195 176.600 0.191 0.000 0.988 113 E CA 1.277 57.721 56.400 0.074 0.000 0.811 113 E CB 0.126 29.820 29.700 -0.010 0.000 0.746 113 E HN 0.585 nan 8.360 nan 0.000 0.466 114 D N 0.848 121.499 120.400 0.417 0.000 2.218 114 D HA -0.078 4.561 4.640 -0.002 0.000 0.204 114 D C 1.701 178.091 176.300 0.151 0.000 0.976 114 D CA 0.912 55.081 54.000 0.282 0.000 0.853 114 D CB 0.121 41.105 40.800 0.306 0.000 0.939 114 D HN 0.342 nan 8.370 nan 0.000 0.481 115 L N 0.002 121.312 121.223 0.145 0.000 2.700 115 L HA 0.240 4.579 4.340 -0.002 0.000 0.234 115 L C 1.966 178.938 176.870 0.169 0.000 1.156 115 L CA -0.116 54.757 54.840 0.055 0.000 0.946 115 L CB 0.276 42.266 42.059 -0.114 0.000 1.216 115 L HN -0.210 nan 8.230 nan 0.000 0.493 116 R N -0.026 120.562 120.500 0.146 0.000 2.189 116 R HA -0.071 4.268 4.340 -0.002 0.000 0.218 116 R C 1.797 178.076 176.300 -0.034 0.000 1.074 116 R CA 0.720 56.886 56.100 0.111 0.000 0.991 116 R CB 0.036 30.366 30.300 0.049 0.000 0.883 116 R HN 0.044 nan 8.270 nan 0.000 0.457 117 K N -0.332 120.071 120.400 0.005 0.000 2.374 117 K HA 0.329 4.648 4.320 -0.002 0.000 0.196 117 K C 0.280 176.885 176.600 0.010 0.000 1.023 117 K CA 0.341 56.605 56.287 -0.039 0.000 1.103 117 K CB 1.076 33.555 32.500 -0.035 0.000 0.848 117 K HN 0.270 nan 8.250 nan 0.000 0.528 118 A N 1.091 123.978 122.820 0.112 0.000 2.440 118 A HA 0.578 4.896 4.320 -0.002 0.000 0.251 118 A C 0.848 178.539 177.584 0.179 0.000 1.089 118 A CA 0.102 52.179 52.037 0.067 0.000 0.779 118 A CB 0.057 19.090 19.000 0.056 0.000 1.022 118 A HN 0.406 nan 8.150 nan 0.000 0.492 119 G N 0.131 108.948 108.800 0.029 0.000 2.483 119 G HA2 0.474 4.433 3.960 -0.002 0.000 0.248 119 G HA3 0.474 4.433 3.960 -0.002 0.000 0.248 119 G C -0.640 174.555 174.900 0.491 0.000 1.248 119 G CA -0.253 45.066 45.100 0.365 0.000 0.838 119 G HN 0.931 nan 8.290 nan 0.000 0.566 120 L N 2.423 123.952 121.223 0.511 0.000 2.319 120 L HA 0.640 4.979 4.340 -0.002 0.000 0.281 120 L C -0.996 175.964 176.870 0.150 0.000 1.005 120 L CA -1.025 53.975 54.840 0.266 0.000 0.828 120 L CB 1.695 43.821 42.059 0.111 0.000 1.227 120 L HN 0.384 nan 8.230 nan 0.000 0.415 121 L N 6.739 128.010 121.223 0.079 0.000 2.298 121 L HA 0.615 4.954 4.340 -0.002 0.000 0.284 121 L C -1.070 175.665 176.870 -0.225 0.000 1.013 121 L CA -0.073 54.665 54.840 -0.171 0.000 0.824 121 L CB 1.108 43.083 42.059 -0.139 0.000 1.221 121 L HN 0.548 nan 8.230 nan 0.000 0.418 122 I N 5.517 125.922 120.570 -0.274 0.000 2.321 122 I HA 0.273 4.441 4.170 -0.002 0.000 0.291 122 I C -0.880 175.091 176.117 -0.242 0.000 0.998 122 I CA -0.343 60.843 61.300 -0.190 0.000 1.227 122 I CB 0.907 38.830 38.000 -0.128 0.000 1.368 122 I HN 0.445 nan 8.210 nan 0.000 0.466 123 F N 4.884 124.830 119.950 -0.007 0.000 2.391 123 F HA 0.414 4.939 4.527 -0.003 0.000 0.359 123 F C 0.756 176.543 175.800 -0.023 0.000 1.122 123 F CA -0.669 57.327 58.000 -0.006 0.000 1.120 123 F CB 1.398 40.408 39.000 0.016 0.000 1.142 123 F HN 0.448 nan 8.300 nan 0.000 0.483 124 A N 4.266 127.188 122.820 0.169 0.000 2.666 124 A HA 0.293 4.612 4.320 -0.002 0.000 0.312 124 A C 0.192 177.827 177.584 0.083 0.000 1.471 124 A CA -0.410 51.677 52.037 0.084 0.000 1.134 124 A CB -0.647 18.375 19.000 0.037 0.000 1.129 124 A HN 0.695 nan 8.150 nan 0.000 0.539 125 N N 1.323 120.058 118.700 0.060 0.000 2.434 125 N HA 0.255 4.994 4.740 -0.002 0.000 0.266 125 N C 0.149 175.653 175.510 -0.011 0.000 1.223 125 N CA -0.027 53.028 53.050 0.008 0.000 0.972 125 N CB 0.282 38.756 38.487 -0.021 0.000 1.207 125 N HN 0.520 nan 8.380 nan 0.000 0.525 126 K N -0.215 120.168 120.400 -0.028 0.000 3.129 126 K HA -0.194 4.124 4.320 -0.002 0.000 0.273 126 K C 0.027 176.616 176.600 -0.019 0.000 1.123 126 K CA 0.243 56.513 56.287 -0.028 0.000 0.800 126 K CB -1.111 31.371 32.500 -0.030 0.000 1.238 126 K HN 0.608 nan 8.250 nan 0.000 0.492 127 Q N 0.852 120.646 119.800 -0.011 0.000 2.437 127 Q HA -0.127 4.212 4.340 -0.002 0.000 0.210 127 Q C 1.599 177.594 176.000 -0.007 0.000 0.972 127 Q CA 1.682 57.483 55.803 -0.004 0.000 0.903 127 Q CB -0.008 28.734 28.738 0.007 0.000 0.967 127 Q HN 0.634 nan 8.270 nan 0.000 0.486 128 D N -0.521 119.872 120.400 -0.012 0.000 2.269 128 D HA -0.071 4.568 4.640 -0.002 0.000 0.208 128 D C 0.537 176.829 176.300 -0.014 0.000 0.963 128 D CA 0.167 54.160 54.000 -0.012 0.000 0.864 128 D CB 0.010 40.800 40.800 -0.016 0.000 0.936 128 D HN -0.070 nan 8.370 nan 0.000 0.505 129 V N 1.383 121.287 119.914 -0.016 0.000 2.508 129 V HA 0.359 4.478 4.120 -0.002 0.000 0.281 129 V C 1.065 177.150 176.094 -0.015 0.000 1.041 129 V CA -0.504 61.786 62.300 -0.017 0.000 1.016 129 V CB 0.416 32.226 31.823 -0.021 0.000 0.984 129 V HN 0.378 nan 8.190 nan 0.000 0.478 130 K N 3.553 123.945 120.400 -0.014 0.000 2.489 130 K HA 0.150 4.469 4.320 -0.002 0.000 0.278 130 K C 0.910 177.501 176.600 -0.014 0.000 1.000 130 K CA 0.163 56.442 56.287 -0.012 0.000 1.012 130 K CB -0.324 32.169 32.500 -0.011 0.000 0.903 130 K HN 0.885 nan 8.250 nan 0.000 0.485 131 E N -2.310 117.882 120.200 -0.013 0.000 3.413 131 E HA -0.173 4.176 4.350 -0.002 0.000 0.300 131 E C 0.614 177.202 176.600 -0.020 0.000 0.891 131 E CA 1.032 57.423 56.400 -0.015 0.000 1.050 131 E CB -3.236 26.454 29.700 -0.015 0.000 1.534 131 E HN 1.126 nan 8.360 nan 0.000 0.436 132 C N -1.067 118.221 119.300 -0.020 0.000 2.649 132 C HA 0.546 5.005 4.460 -0.002 0.000 0.377 132 C C 1.708 176.682 174.990 -0.026 0.000 1.321 132 C CA -1.001 58.002 59.018 -0.026 0.000 2.368 132 C CB -0.003 27.723 27.740 -0.022 0.000 2.597 132 C HN 0.327 nan 8.230 nan 0.000 0.678 133 M N 2.991 122.569 119.600 -0.037 0.000 2.249 133 M HA 0.210 4.689 4.480 -0.002 0.000 0.340 133 M C 1.141 177.429 176.300 -0.019 0.000 1.166 133 M CA 0.632 55.910 55.300 -0.036 0.000 1.115 133 M CB 0.487 33.050 32.600 -0.062 0.000 1.606 133 M HN 0.997 nan 8.290 nan 0.000 0.448 134 T N -0.530 114.018 114.554 -0.009 0.000 2.868 134 T HA 0.242 4.591 4.350 -0.002 0.000 0.292 134 T C 1.124 175.827 174.700 0.005 0.000 1.028 134 T CA -1.120 60.980 62.100 0.001 0.000 1.059 134 T CB 0.858 69.730 68.868 0.007 0.000 0.991 134 T HN 0.436 nan 8.240 nan 0.000 0.531 135 V N 2.030 121.949 119.914 0.008 0.000 2.392 135 V HA -0.132 3.987 4.120 -0.002 0.000 0.249 135 V C 3.109 179.214 176.094 0.018 0.000 1.059 135 V CA 2.220 64.525 62.300 0.008 0.000 1.051 135 V CB -1.759 30.066 31.823 0.003 0.000 0.658 135 V HN 1.075 nan 8.190 nan 0.000 0.455 136 A N -0.298 122.537 122.820 0.024 0.000 1.898 136 A HA -0.233 4.086 4.320 -0.002 0.000 0.216 136 A C 2.194 179.804 177.584 0.043 0.000 1.181 136 A CA 1.803 53.861 52.037 0.036 0.000 0.620 136 A CB -0.480 18.540 19.000 0.034 0.000 0.819 136 A HN 0.606 nan 8.150 nan 0.000 0.442 137 E N -0.299 119.923 120.200 0.036 0.000 2.085 137 E HA -0.195 4.154 4.350 -0.002 0.000 0.194 137 E C 1.869 178.512 176.600 0.071 0.000 0.994 137 E CA 1.431 57.860 56.400 0.048 0.000 0.801 137 E CB -0.330 29.384 29.700 0.023 0.000 0.743 137 E HN 0.715 nan 8.360 nan 0.000 0.453 138 I N 0.485 121.080 120.570 0.042 0.000 2.226 138 I HA -0.270 3.899 4.170 -0.002 0.000 0.245 138 I C 2.677 178.834 176.117 0.068 0.000 1.100 138 I CA 0.813 62.143 61.300 0.050 0.000 1.374 138 I CB -0.289 37.715 38.000 0.007 0.000 1.057 138 I HN 0.068 nan 8.210 nan 0.000 0.413 139 S N 0.175 115.897 115.700 0.036 0.000 2.359 139 S HA -0.306 4.163 4.470 -0.002 0.000 0.224 139 S C 2.095 176.700 174.600 0.008 0.000 1.035 139 S CA 1.903 60.104 58.200 0.002 0.000 1.018 139 S CB -0.255 62.980 63.200 0.059 0.000 0.876 139 S HN 0.445 nan 8.310 nan 0.000 0.448 140 Q N -0.939 118.892 119.800 0.052 0.000 2.050 140 Q HA -0.137 4.202 4.340 -0.002 0.000 0.202 140 Q C 1.947 177.977 176.000 0.051 0.000 0.980 140 Q CA 1.909 57.740 55.803 0.046 0.000 0.840 140 Q CB -0.333 28.441 28.738 0.060 0.000 0.898 140 Q HN 0.695 nan 8.270 nan 0.000 0.424 141 F N 0.568 120.503 119.950 -0.025 0.000 2.102 141 F HA -0.162 4.364 4.527 -0.002 0.000 0.298 141 F C 1.561 177.352 175.800 -0.016 0.000 1.105 141 F CA 1.255 59.243 58.000 -0.020 0.000 1.239 141 F CB 0.036 39.026 39.000 -0.016 0.000 0.991 141 F HN 0.046 nan 8.300 nan 0.000 0.474 142 L N 0.267 121.573 121.223 0.137 0.000 2.551 142 L HA -0.071 4.268 4.340 -0.002 0.000 0.228 142 L C 0.756 177.627 176.870 0.001 0.000 1.153 142 L CA 0.627 55.507 54.840 0.066 0.000 0.851 142 L CB -0.717 41.353 42.059 0.018 0.000 0.959 142 L HN 0.139 nan 8.230 nan 0.000 0.451 143 K N -0.544 119.808 120.400 -0.080 0.000 3.071 143 K HA -0.207 4.111 4.320 -0.002 0.000 0.265 143 K C 0.963 177.483 176.600 -0.133 0.000 1.060 143 K CA 0.081 56.309 56.287 -0.098 0.000 0.767 143 K CB -1.832 30.584 32.500 -0.138 0.000 1.241 143 K HN 0.317 nan 8.250 nan 0.000 0.486 144 L N -0.161 120.878 121.223 -0.308 0.000 2.083 144 L HA -0.158 4.181 4.340 -0.002 0.000 0.209 144 L C 2.500 179.036 176.870 -0.556 0.000 1.083 144 L CA 2.090 56.453 54.840 -0.795 0.000 0.752 144 L CB -0.770 40.411 42.059 -1.464 0.000 0.899 144 L HN 0.497 nan 8.230 nan 0.000 0.433 145 T N -4.889 109.619 114.554 -0.077 0.000 3.163 145 T HA -0.024 4.325 4.350 -0.002 0.000 0.260 145 T C 1.553 176.334 174.700 0.135 0.000 1.156 145 T CA 0.817 63.056 62.100 0.232 0.000 1.072 145 T CB -0.069 68.936 68.868 0.229 0.000 0.937 145 T HN 0.143 nan 8.240 nan 0.000 0.528 146 S N 0.405 116.123 115.700 0.029 0.000 2.535 146 S HA 0.377 4.846 4.470 -0.002 0.000 0.214 146 S C 0.651 175.287 174.600 0.060 0.000 0.980 146 S CA -0.494 57.723 58.200 0.028 0.000 0.907 146 S CB -0.179 62.998 63.200 -0.037 0.000 0.790 146 S HN 0.546 nan 8.310 nan 0.000 0.510 147 I N 2.177 122.789 120.570 0.071 0.000 2.598 147 I HA -0.004 4.165 4.170 -0.002 0.000 0.284 147 I C 1.150 177.398 176.117 0.218 0.000 1.140 147 I CA -0.003 61.380 61.300 0.138 0.000 1.420 147 I CB 0.900 38.916 38.000 0.027 0.000 1.387 147 I HN -0.051 nan 8.210 nan 0.000 0.553 148 K N 2.277 122.790 120.400 0.189 0.000 2.399 148 K HA 0.088 4.406 4.320 -0.002 0.000 0.196 148 K C 0.503 177.180 176.600 0.128 0.000 1.103 148 K CA 0.205 56.582 56.287 0.150 0.000 0.986 148 K CB 0.185 32.742 32.500 0.095 0.000 0.952 148 K HN 0.647 nan 8.250 nan 0.000 0.541 149 D N -0.182 120.294 120.400 0.128 0.000 2.398 149 D HA 0.124 4.763 4.640 -0.002 0.000 0.210 149 D C -0.205 175.958 176.300 -0.227 0.000 1.094 149 D CA 0.106 54.077 54.000 -0.048 0.000 0.839 149 D CB 0.371 41.094 40.800 -0.128 0.000 0.963 149 D HN 0.410 nan 8.370 nan 0.000 0.506 150 H N 0.643 119.814 119.070 0.168 0.000 2.806 150 H HA 0.217 4.772 4.556 -0.002 0.000 0.367 150 H C 0.116 175.630 175.328 0.309 0.000 1.136 150 H CA -0.573 55.595 56.048 0.201 0.000 1.178 150 H CB 1.749 31.626 29.762 0.191 0.000 1.718 150 H HN -0.164 nan 8.280 nan 0.000 0.540 151 Q N 2.519 122.561 119.800 0.405 0.000 2.337 151 Q HA 0.054 4.392 4.340 -0.002 0.000 0.270 151 Q C -0.088 176.313 176.000 0.669 0.000 1.002 151 Q CA 0.351 56.435 55.803 0.468 0.000 0.888 151 Q CB 1.332 30.307 28.738 0.394 0.000 1.222 151 Q HN 0.607 nan 8.270 nan 0.000 0.400 152 W N 2.200 123.725 121.300 0.376 0.000 3.118 152 W HA 0.552 5.212 4.660 -0.000 0.000 0.328 152 W C -1.796 174.480 176.519 -0.405 0.000 1.239 152 W CA -0.732 56.604 57.345 -0.016 0.000 1.176 152 W CB 0.897 30.332 29.460 -0.043 0.000 1.433 152 W HN 0.709 nan 8.180 nan 0.000 0.562 153 H N 2.096 120.675 119.070 -0.818 0.000 2.954 153 H HA 0.602 5.158 4.556 -0.000 0.000 0.361 153 H C -1.809 173.284 175.328 -0.391 0.000 1.122 153 H CA -0.633 54.796 56.048 -1.032 0.000 1.217 153 H CB 2.174 30.646 29.762 -2.150 0.000 1.776 153 H HN 0.625 nan 8.280 nan 0.000 0.533 154 I N 3.697 123.892 120.570 -0.626 0.000 2.460 154 I HA 0.407 4.576 4.170 -0.002 0.000 0.298 154 I C -1.223 174.476 176.117 -0.697 0.000 0.989 154 I CA -0.699 60.346 61.300 -0.426 0.000 1.173 154 I CB 1.243 39.208 38.000 -0.057 0.000 1.338 154 I HN 0.665 nan 8.210 nan 0.000 0.456 155 Q N 5.956 125.532 119.800 -0.374 0.000 2.269 155 Q HA 0.562 4.901 4.340 -0.002 0.000 0.263 155 Q C -1.169 174.885 176.000 0.089 0.000 0.983 155 Q CA -0.499 55.221 55.803 -0.138 0.000 0.777 155 Q CB 1.983 30.708 28.738 -0.023 0.000 1.273 155 Q HN 0.756 nan 8.270 nan 0.000 0.440 156 A N 2.333 125.196 122.820 0.071 0.000 2.498 156 A HA 0.543 4.862 4.320 -0.002 0.000 0.239 156 A C 0.149 177.818 177.584 0.141 0.000 1.068 156 A CA 0.479 52.572 52.037 0.093 0.000 0.766 156 A CB -0.574 18.456 19.000 0.051 0.000 1.003 156 A HN 1.210 nan 8.150 nan 0.000 0.497 157 C N -0.063 119.298 119.300 0.103 0.000 3.311 157 C HA 0.768 5.227 4.460 -0.002 0.000 0.325 157 C C -0.633 174.345 174.990 -0.020 0.000 1.352 157 C CA -0.702 58.338 59.018 0.038 0.000 1.308 157 C CB 0.836 28.558 27.740 -0.030 0.000 1.619 157 C HN 1.552 nan 8.230 nan 0.000 0.469 158 C N 2.217 121.487 119.300 -0.051 0.000 2.442 158 C HA 0.786 5.245 4.460 -0.002 0.000 0.335 158 C C 1.252 176.190 174.990 -0.087 0.000 1.134 158 C CA 0.570 59.554 59.018 -0.056 0.000 1.344 158 C CB 0.347 28.069 27.740 -0.030 0.000 1.956 158 C HN 1.619 nan 8.230 nan 0.000 0.438 159 A N 4.622 127.374 122.820 -0.114 0.000 2.167 159 A HA 0.119 4.437 4.320 -0.002 0.000 0.214 159 A C 1.747 179.285 177.584 -0.077 0.000 1.151 159 A CA 0.879 52.836 52.037 -0.134 0.000 0.735 159 A CB -0.240 18.657 19.000 -0.171 0.000 0.802 159 A HN 0.930 nan 8.150 nan 0.000 0.467 160 L N -0.308 120.880 121.223 -0.059 0.000 2.201 160 L HA -0.103 4.236 4.340 -0.002 0.000 0.212 160 L C 2.504 179.365 176.870 -0.015 0.000 1.105 160 L CA 1.746 56.563 54.840 -0.039 0.000 0.775 160 L CB -0.366 41.670 42.059 -0.038 0.000 0.913 160 L HN 0.654 nan 8.230 nan 0.000 0.440 161 T N -5.983 108.560 114.554 -0.019 0.000 2.975 161 T HA 0.278 4.627 4.350 -0.002 0.000 0.257 161 T C 1.434 176.130 174.700 -0.007 0.000 1.003 161 T CA 0.481 62.578 62.100 -0.006 0.000 0.932 161 T CB 1.016 69.879 68.868 -0.007 0.000 1.087 161 T HN 0.321 nan 8.240 nan 0.000 0.512 162 G N 1.295 110.079 108.800 -0.027 0.000 2.184 162 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.264 162 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.264 162 G C -0.075 174.815 174.900 -0.017 0.000 0.975 162 G CA 0.216 45.297 45.100 -0.032 0.000 0.642 162 G HN 0.717 nan 8.290 nan 0.000 0.536 163 E N -0.397 119.797 120.200 -0.011 0.000 2.415 163 E HA 0.417 4.766 4.350 -0.002 0.000 0.263 163 E C 1.550 178.165 176.600 0.026 0.000 0.995 163 E CA 0.994 57.401 56.400 0.012 0.000 0.915 163 E CB 0.767 30.473 29.700 0.011 0.000 0.951 163 E HN 2.020 nan 8.360 nan 0.000 0.449 164 G N 1.562 110.403 108.800 0.070 0.000 2.268 164 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.240 164 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.240 164 G C 1.053 176.095 174.900 0.237 0.000 1.010 164 G CA 0.334 45.520 45.100 0.143 0.000 0.618 164 G HN 0.536 nan 8.290 nan 0.000 0.516 165 L N 0.161 121.466 121.223 0.136 0.000 2.093 165 L HA -0.047 4.292 4.340 -0.002 0.000 0.208 165 L C 3.085 180.119 176.870 0.273 0.000 1.085 165 L CA 1.573 56.541 54.840 0.214 0.000 0.755 165 L CB -0.967 41.161 42.059 0.114 0.000 0.904 165 L HN 0.552 nan 8.230 nan 0.000 0.435 166 C N 0.102 119.492 119.300 0.149 0.000 2.413 166 C HA -0.225 4.234 4.460 -0.002 0.000 0.276 166 C C 2.954 177.997 174.990 0.088 0.000 1.236 166 C CA 1.418 60.484 59.018 0.081 0.000 1.735 166 C CB -0.624 27.144 27.740 0.046 0.000 2.031 166 C HN 0.572 nan 8.230 nan 0.000 0.474 167 Q N -0.146 119.732 119.800 0.130 0.000 2.124 167 Q HA -0.083 4.256 4.340 -0.002 0.000 0.202 167 Q C 2.232 178.315 176.000 0.137 0.000 0.977 167 Q CA 1.944 57.820 55.803 0.121 0.000 0.850 167 Q CB -0.500 28.326 28.738 0.147 0.000 0.901 167 Q HN 0.804 nan 8.270 nan 0.000 0.429 168 G N 0.809 109.760 108.800 0.252 0.000 2.421 168 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.216 168 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.216 168 G C 1.376 176.322 174.900 0.076 0.000 1.171 168 G CA 0.672 45.880 45.100 0.179 0.000 0.775 168 G HN 0.296 nan 8.290 nan 0.000 0.543 169 L N 0.223 121.459 121.223 0.023 0.000 2.046 169 L HA -0.055 4.284 4.340 -0.002 0.000 0.208 169 L C 2.915 179.666 176.870 -0.199 0.000 1.077 169 L CA 1.022 55.724 54.840 -0.230 0.000 0.747 169 L CB -0.299 41.569 42.059 -0.320 0.000 0.896 169 L HN 0.134 nan 8.230 nan 0.000 0.432 170 E N -0.793 119.354 120.200 -0.089 0.000 2.150 170 E HA -0.243 4.106 4.350 -0.002 0.000 0.193 170 E C 1.792 178.333 176.600 -0.097 0.000 0.985 170 E CA 1.045 57.393 56.400 -0.086 0.000 0.814 170 E CB -0.253 29.418 29.700 -0.047 0.000 0.752 170 E HN 0.572 nan 8.360 nan 0.000 0.466 171 W N 1.343 122.486 121.300 -0.261 0.000 2.355 171 W HA -0.161 4.500 4.660 0.001 0.000 0.309 171 W C 2.210 178.575 176.519 -0.257 0.000 1.206 171 W CA 1.713 58.872 57.345 -0.310 0.000 1.284 171 W CB -0.263 28.894 29.460 -0.504 0.000 1.145 171 W HN -0.030 nan 8.180 nan 0.000 0.502 172 M N -0.249 119.210 119.600 -0.235 0.000 2.080 172 M HA -0.332 4.147 4.480 -0.002 0.000 0.260 172 M C 2.183 178.169 176.300 -0.524 0.000 1.068 172 M CA 1.777 56.652 55.300 -0.709 0.000 1.109 172 M CB -0.738 31.261 32.600 -1.003 0.000 1.342 172 M HN -0.010 nan 8.290 nan 0.000 0.405 173 M N 0.161 119.575 119.600 -0.310 0.000 2.089 173 M HA -0.187 4.292 4.480 -0.002 0.000 0.257 173 M C 2.453 178.650 176.300 -0.171 0.000 1.071 173 M CA 2.291 57.511 55.300 -0.134 0.000 1.096 173 M CB -1.729 30.816 32.600 -0.091 0.000 1.330 173 M HN 0.442 nan 8.290 nan 0.000 0.403 174 S N -0.846 114.689 115.700 -0.275 0.000 2.515 174 S HA -0.057 4.412 4.470 -0.002 0.000 0.231 174 S C 1.769 176.180 174.600 -0.316 0.000 0.987 174 S CA 0.659 58.691 58.200 -0.279 0.000 0.936 174 S CB -0.168 62.842 63.200 -0.317 0.000 0.766 174 S HN 0.305 nan 8.310 nan 0.000 0.528 175 R N 0.469 120.748 120.500 -0.368 0.000 2.362 175 R HA 0.495 4.834 4.340 -0.002 0.000 0.227 175 R C -0.037 176.284 176.300 0.034 0.000 0.905 175 R CA -0.211 55.746 56.100 -0.239 0.000 1.067 175 R CB -0.361 29.695 30.300 -0.406 0.000 1.078 175 R HN 0.430 nan 8.270 nan 0.000 0.516 176 L N 1.605 122.855 121.223 0.044 0.000 2.456 176 L HA 0.026 4.365 4.340 -0.002 0.000 0.272 176 L C 0.727 177.595 176.870 -0.004 0.000 1.189 176 L CA 0.021 54.887 54.840 0.044 0.000 0.846 176 L CB 0.330 42.355 42.059 -0.057 0.000 1.111 176 L HN -0.022 nan 8.230 nan 0.000 0.475 177 K N 0.000 120.408 120.400 0.014 0.000 2.780 177 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 177 K CA 0.000 56.289 56.287 0.004 0.000 0.838 177 K CB 0.000 32.511 32.500 0.017 0.000 1.064 177 K HN 0.000 nan 8.250 nan 0.000 0.543