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 1tu4_1_D DATA FIRST_RESID 16 DATA SEQUENCE NKICQFKLVL LGESAVGKSS LVLRFVKGQF HEXXXSTIGA AFLTQTVCLD DATA SEQUENCE DTTVKFEIWD TAGQERYHSL APXYYRGAQA AIVVYDITNE ESFARAKNWV DATA SEQUENCE KELQRQASPN IVIALSGNKA DLANKRAVDF QEAQSYADDN SLLFXETSAK DATA SEQUENCE TSXNVNEIFX AIAKKLP 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 16 N HA 0.000 nan 4.740 nan 0.000 0.220 16 N C 0.000 175.518 175.510 0.013 0.000 1.280 16 N CA 0.000 53.057 53.050 0.011 0.000 0.885 16 N CB 0.000 38.493 38.487 0.010 0.000 1.341 17 K N 1.738 122.147 120.400 0.015 0.000 2.299 17 K HA 0.461 4.781 4.320 -0.000 0.000 0.268 17 K C -0.354 176.260 176.600 0.023 0.000 1.075 17 K CA -0.485 55.812 56.287 0.017 0.000 0.936 17 K CB 0.830 33.340 32.500 0.016 0.000 1.228 17 K HN 0.317 nan 8.250 nan 0.000 0.454 18 I N 2.128 122.713 120.570 0.024 0.000 2.433 18 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 18 I C -0.143 175.995 176.117 0.035 0.000 1.001 18 I CA -0.768 60.551 61.300 0.032 0.000 1.119 18 I CB 1.672 39.690 38.000 0.029 0.000 1.289 18 I HN 0.488 nan 8.210 nan 0.000 0.438 19 C N 6.715 126.043 119.300 0.046 0.000 2.626 19 C HA 0.923 5.383 4.460 -0.000 0.000 0.310 19 C C -1.110 173.928 174.990 0.081 0.000 1.191 19 C CA -0.159 58.892 59.018 0.054 0.000 1.517 19 C CB 1.308 29.071 27.740 0.039 0.000 2.102 19 C HN 0.952 nan 8.230 nan 0.000 0.479 20 Q N 3.466 123.325 119.800 0.098 0.000 2.379 20 Q HA 0.850 5.190 4.340 -0.000 0.000 0.278 20 Q C -1.352 174.763 176.000 0.190 0.000 1.068 20 Q CA -0.567 55.299 55.803 0.106 0.000 0.816 20 Q CB 2.125 30.896 28.738 0.054 0.000 1.387 20 Q HN 1.078 nan 8.270 nan 0.000 0.413 21 F N -1.299 118.603 119.950 -0.081 0.000 2.613 21 F HA 0.627 5.155 4.527 0.000 0.000 0.310 21 F C -1.361 174.448 175.800 0.016 0.000 1.085 21 F CA -1.237 56.736 58.000 -0.045 0.000 0.945 21 F CB 1.832 40.771 39.000 -0.102 0.000 1.298 21 F HN 0.596 nan 8.300 nan 0.000 0.455 22 K N 3.449 123.921 120.400 0.120 0.000 2.258 22 K HA 0.610 4.930 4.320 -0.000 0.000 0.284 22 K C -1.743 174.960 176.600 0.172 0.000 1.051 22 K CA -0.574 55.782 56.287 0.116 0.000 0.923 22 K CB 1.081 33.724 32.500 0.239 0.000 1.046 22 K HN 0.941 nan 8.250 nan 0.000 0.474 23 L N 5.150 126.432 121.223 0.099 0.000 2.386 23 L HA 0.511 4.851 4.340 -0.000 0.000 0.271 23 L C -1.415 175.598 176.870 0.238 0.000 0.993 23 L CA -0.882 54.075 54.840 0.195 0.000 0.819 23 L CB 1.926 44.092 42.059 0.179 0.000 1.294 23 L HN 0.476 nan 8.230 nan 0.000 0.414 24 V N 6.187 126.246 119.914 0.242 0.000 2.555 24 V HA 0.530 4.650 4.120 -0.000 0.000 0.302 24 V C -0.666 175.498 176.094 0.116 0.000 1.038 24 V CA -0.548 61.894 62.300 0.237 0.000 0.887 24 V CB 1.979 33.978 31.823 0.294 0.000 0.991 24 V HN 0.655 nan 8.190 nan 0.000 0.434 25 L N 7.461 128.724 121.223 0.067 0.000 2.280 25 L HA 0.582 4.922 4.340 -0.000 0.000 0.287 25 L C -0.744 176.039 176.870 -0.145 0.000 1.023 25 L CA -0.364 54.458 54.840 -0.029 0.000 0.819 25 L CB 1.346 43.403 42.059 -0.004 0.000 1.212 25 L HN 0.425 nan 8.230 nan 0.000 0.420 26 L N 3.027 124.080 121.223 -0.282 0.000 2.346 26 L HA 0.985 5.325 4.340 -0.000 0.000 0.274 26 L C 0.282 176.694 176.870 -0.763 0.000 1.007 26 L CA -0.515 53.919 54.840 -0.677 0.000 0.818 26 L CB 2.053 43.610 42.059 -0.837 0.000 1.284 26 L HN 0.761 nan 8.230 nan 0.000 0.424 27 G N 1.101 109.327 108.800 -0.956 0.000 2.325 27 G HA2 0.274 4.234 3.960 -0.000 0.000 0.297 27 G HA3 0.274 4.234 3.960 -0.000 0.000 0.297 27 G C -1.891 172.956 174.900 -0.088 0.000 1.448 27 G CA -0.689 44.129 45.100 -0.471 0.000 0.838 27 G HN 0.394 nan 8.290 nan 0.000 0.579 28 E N 0.054 120.366 120.200 0.188 0.000 2.392 28 E HA 0.587 4.937 4.350 -0.000 0.000 0.256 28 E C 0.796 177.529 176.600 0.222 0.000 1.145 28 E CA 0.039 56.626 56.400 0.312 0.000 0.929 28 E CB 0.705 30.593 29.700 0.313 0.000 0.998 28 E HN 0.463 nan 8.360 nan 0.000 0.442 29 S N 1.501 117.349 115.700 0.247 0.000 2.558 29 S HA 0.261 4.731 4.470 -0.000 0.000 0.288 29 S C 0.305 174.986 174.600 0.134 0.000 1.318 29 S CA 0.552 58.860 58.200 0.180 0.000 1.056 29 S CB 0.323 63.621 63.200 0.165 0.000 0.853 29 S HN 0.792 nan 8.310 nan 0.000 0.505 30 A N 1.118 124.001 122.820 0.106 0.000 2.860 30 A HA -0.178 4.142 4.320 -0.000 0.000 0.267 30 A C 1.190 178.824 177.584 0.083 0.000 1.421 30 A CA 0.937 53.024 52.037 0.085 0.000 0.831 30 A CB -2.500 16.548 19.000 0.080 0.000 1.041 30 A HN 1.671 nan 8.150 nan 0.000 0.623 31 V N -3.763 116.203 119.914 0.087 0.000 3.306 31 V HA 0.510 4.630 4.120 -0.000 0.000 0.264 31 V C 1.859 177.978 176.094 0.042 0.000 1.149 31 V CA 1.220 63.566 62.300 0.077 0.000 1.143 31 V CB -0.347 31.532 31.823 0.094 0.000 0.767 31 V HN 2.506 nan 8.190 nan 0.000 0.476 32 G N 0.433 109.257 108.800 0.041 0.000 2.131 32 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.201 32 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.201 32 G C 0.592 175.507 174.900 0.025 0.000 1.000 32 G CA 0.396 45.514 45.100 0.030 0.000 0.680 32 G HN 0.485 nan 8.290 nan 0.000 0.514 33 K N 0.388 120.800 120.400 0.020 0.000 2.020 33 K HA -0.110 4.210 4.320 -0.000 0.000 0.212 33 K C 2.661 179.283 176.600 0.037 0.000 1.050 33 K CA 1.849 58.145 56.287 0.015 0.000 0.929 33 K CB -0.300 32.196 32.500 -0.007 0.000 0.714 33 K HN 0.330 nan 8.250 nan 0.000 0.443 34 S N 0.664 116.383 115.700 0.032 0.000 2.356 34 S HA -0.116 4.354 4.470 -0.000 0.000 0.223 34 S C 2.125 176.747 174.600 0.036 0.000 1.032 34 S CA 1.523 59.741 58.200 0.030 0.000 1.005 34 S CB -0.158 63.060 63.200 0.029 0.000 0.867 34 S HN 0.243 nan 8.310 nan 0.000 0.449 35 S N 1.498 117.220 115.700 0.037 0.000 2.383 35 S HA -0.015 4.455 4.470 -0.000 0.000 0.227 35 S C 1.765 176.397 174.600 0.054 0.000 1.026 35 S CA 0.680 58.903 58.200 0.038 0.000 0.981 35 S CB -0.432 62.787 63.200 0.032 0.000 0.818 35 S HN 0.311 nan 8.310 nan 0.000 0.472 36 L N 1.626 122.890 121.223 0.069 0.000 1.971 36 L HA -0.058 4.282 4.340 -0.000 0.000 0.215 36 L C 2.352 179.333 176.870 0.185 0.000 1.072 36 L CA 1.746 56.659 54.840 0.121 0.000 0.758 36 L CB -0.862 41.261 42.059 0.107 0.000 0.889 36 L HN 0.216 nan 8.230 nan 0.000 0.433 37 V N -0.790 119.216 119.914 0.154 0.000 2.407 37 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 37 V C 2.419 178.489 176.094 -0.040 0.000 1.041 37 V CA 1.581 63.930 62.300 0.082 0.000 1.040 37 V CB -0.155 31.711 31.823 0.072 0.000 0.671 37 V HN 0.484 nan 8.190 nan 0.000 0.455 38 L N -0.059 121.156 121.223 -0.013 0.000 2.447 38 L HA -0.126 4.214 4.340 -0.000 0.000 0.225 38 L C 2.570 179.426 176.870 -0.023 0.000 1.148 38 L CA 1.304 56.130 54.840 -0.023 0.000 0.808 38 L CB -0.450 41.621 42.059 0.020 0.000 0.928 38 L HN 0.268 nan 8.230 nan 0.000 0.448 39 R N -0.771 119.729 120.500 0.001 0.000 2.173 39 R HA -0.051 4.289 4.340 -0.000 0.000 0.208 39 R C 1.882 178.168 176.300 -0.025 0.000 1.035 39 R CA 0.763 56.868 56.100 0.008 0.000 1.004 39 R CB -0.190 30.141 30.300 0.051 0.000 0.917 39 R HN 0.222 nan 8.270 nan 0.000 0.462 40 F N -0.352 119.439 119.950 -0.264 0.000 2.219 40 F HA 0.237 4.764 4.527 0.000 0.000 0.294 40 F C 0.319 175.858 175.800 -0.434 0.000 1.086 40 F CA 0.236 57.970 58.000 -0.444 0.000 1.330 40 F CB 0.107 38.503 39.000 -1.006 0.000 1.047 40 F HN -0.300 nan 8.300 nan 0.000 0.495 41 V N 2.675 122.315 119.914 -0.456 0.000 2.881 41 V HA 0.159 4.279 4.120 -0.000 0.000 0.303 41 V C -0.211 175.641 176.094 -0.404 0.000 1.070 41 V CA -0.484 61.518 62.300 -0.496 0.000 1.074 41 V CB 1.049 32.664 31.823 -0.346 0.000 1.012 41 V HN -0.021 nan 8.190 nan 0.000 0.482 42 K N 2.365 122.512 120.400 -0.421 0.000 2.270 42 K HA 0.584 4.904 4.320 -0.000 0.000 0.255 42 K C 0.576 176.895 176.600 -0.468 0.000 0.936 42 K CA 0.253 56.319 56.287 -0.368 0.000 0.809 42 K CB 1.353 33.660 32.500 -0.323 0.000 1.131 42 K HN 0.960 nan 8.250 nan 0.000 0.427 43 G N 2.419 110.842 108.800 -0.628 0.000 2.602 43 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.317 43 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.317 43 G C -0.752 173.465 174.900 -1.140 0.000 1.327 43 G CA 0.683 45.137 45.100 -1.077 0.000 0.971 43 G HN 0.730 nan 8.290 nan 0.000 0.540 44 Q N -2.081 117.289 119.800 -0.717 0.000 2.459 44 Q HA -0.186 4.154 4.340 -0.000 0.000 0.322 44 Q C 0.681 176.437 176.000 -0.408 0.000 1.427 44 Q CA 0.781 56.300 55.803 -0.473 0.000 0.861 44 Q CB -1.552 26.962 28.738 -0.372 0.000 1.137 44 Q HN 0.523 nan 8.270 nan 0.000 0.394 45 F N -0.282 119.643 119.950 -0.041 0.000 2.262 45 F HA -0.016 4.511 4.527 0.000 0.000 0.292 45 F C 2.108 177.940 175.800 0.054 0.000 1.081 45 F CA 1.178 59.196 58.000 0.029 0.000 1.355 45 F CB -0.076 38.981 39.000 0.095 0.000 1.069 45 F HN 0.462 nan 8.300 nan 0.000 0.506 46 H N 0.153 119.313 119.070 0.151 0.000 2.595 46 H HA 0.546 5.102 4.556 0.000 0.000 0.264 46 H C -0.658 174.698 175.328 0.047 0.000 1.503 46 H CA -0.090 56.009 56.048 0.086 0.000 1.142 46 H CB -0.980 28.825 29.762 0.071 0.000 1.554 46 H HN 0.321 nan 8.280 nan 0.000 0.501 52 T N -0.320 114.398 114.554 0.272 0.000 2.678 52 T HA 0.802 5.152 4.350 -0.000 0.000 0.260 52 T C -0.083 174.667 174.700 0.083 0.000 0.932 52 T CA -1.014 61.179 62.100 0.156 0.000 1.043 52 T CB 0.213 69.175 68.868 0.157 0.000 1.413 52 T HN 0.451 nan 8.240 nan 0.000 0.568 53 I N 1.346 121.934 120.570 0.030 0.000 2.416 53 I HA 0.509 4.679 4.170 -0.000 0.000 0.288 53 I C 1.506 177.575 176.117 -0.081 0.000 1.051 53 I CA 0.317 61.560 61.300 -0.095 0.000 1.375 53 I CB 0.446 38.387 38.000 -0.100 0.000 1.407 53 I HN 1.131 nan 8.210 nan 0.000 0.516 54 G N 4.266 112.936 108.800 -0.217 0.000 2.213 54 G HA2 0.012 3.972 3.960 -0.000 0.000 0.226 54 G HA3 0.012 3.972 3.960 -0.000 0.000 0.226 54 G C 0.041 174.896 174.900 -0.076 0.000 0.992 54 G CA -0.112 44.963 45.100 -0.041 0.000 0.632 54 G HN 1.250 nan 8.290 nan 0.000 0.511 55 A N -1.195 121.532 122.820 -0.154 0.000 2.594 55 A HA 0.962 5.282 4.320 -0.000 0.000 0.296 55 A C -0.317 177.325 177.584 0.095 0.000 1.056 55 A CA 0.449 52.366 52.037 -0.199 0.000 0.693 55 A CB 0.561 19.024 19.000 -0.896 0.000 1.278 55 A HN 2.113 nan 8.150 nan 0.000 0.408 56 A N 0.780 123.659 122.820 0.098 0.000 2.306 56 A HA 0.764 5.084 4.320 -0.000 0.000 0.314 56 A C -0.779 176.806 177.584 0.001 0.000 1.164 56 A CA -0.354 51.737 52.037 0.091 0.000 0.822 56 A CB 0.416 19.424 19.000 0.012 0.000 1.130 56 A HN 1.671 nan 8.150 nan 0.000 0.496 57 F N 2.465 122.233 119.950 -0.303 0.000 2.415 57 F HA 0.670 5.197 4.527 -0.000 0.000 0.348 57 F C -1.031 174.506 175.800 -0.439 0.000 1.119 57 F CA -0.738 56.813 58.000 -0.747 0.000 1.069 57 F CB 0.829 39.232 39.000 -0.995 0.000 1.124 57 F HN 0.385 nan 8.300 nan 0.000 0.472 58 L N 3.961 124.412 121.223 -1.286 0.000 2.327 58 L HA 0.743 5.083 4.340 -0.000 0.000 0.258 58 L C -0.352 175.854 176.870 -1.107 0.000 1.024 58 L CA -0.656 53.633 54.840 -0.918 0.000 0.825 58 L CB 2.296 44.056 42.059 -0.498 0.000 1.386 58 L HN 0.590 nan 8.230 nan 0.000 0.417 59 T N 0.588 114.757 114.554 -0.642 0.000 2.956 59 T HA 0.650 5.000 4.350 -0.000 0.000 0.312 59 T C -1.884 172.651 174.700 -0.276 0.000 1.151 59 T CA -0.415 61.428 62.100 -0.429 0.000 1.024 59 T CB 1.403 70.099 68.868 -0.287 0.000 1.140 59 T HN 0.528 nan 8.240 nan 0.000 0.473 60 Q N 2.347 122.047 119.800 -0.167 0.000 2.269 60 Q HA 0.517 4.857 4.340 -0.000 0.000 0.263 60 Q C -1.233 174.765 176.000 -0.004 0.000 0.983 60 Q CA -0.331 55.357 55.803 -0.192 0.000 0.777 60 Q CB 1.815 30.316 28.738 -0.397 0.000 1.273 60 Q HN 0.678 nan 8.270 nan 0.000 0.440 61 T N 3.471 118.002 114.554 -0.039 0.000 2.771 61 T HA 0.656 5.006 4.350 -0.000 0.000 0.291 61 T C -0.141 174.571 174.700 0.019 0.000 0.954 61 T CA -0.180 61.945 62.100 0.043 0.000 1.045 61 T CB 0.570 69.442 68.868 0.007 0.000 0.917 61 T HN 0.520 nan 8.240 nan 0.000 0.484 62 V N -0.041 119.946 119.914 0.122 0.000 3.119 62 V HA 0.820 4.940 4.120 -0.000 0.000 0.311 62 V C -0.727 175.437 176.094 0.117 0.000 1.259 62 V CA -1.000 61.357 62.300 0.095 0.000 1.067 62 V CB 1.797 33.724 31.823 0.172 0.000 1.123 62 V HN 0.875 nan 8.190 nan 0.000 0.463 63 C N 1.343 120.700 119.300 0.096 0.000 2.408 63 C HA 0.868 5.328 4.460 -0.000 0.000 0.321 63 C C -0.879 174.172 174.990 0.103 0.000 1.245 63 C CA -0.319 58.751 59.018 0.086 0.000 1.523 63 C CB 0.429 28.197 27.740 0.048 0.000 2.178 63 C HN 0.956 nan 8.230 nan 0.000 0.488 64 L N 5.657 126.940 121.223 0.101 0.000 2.404 64 L HA 0.578 4.918 4.340 -0.000 0.000 0.272 64 L C 0.212 177.117 176.870 0.059 0.000 0.980 64 L CA 0.704 55.600 54.840 0.093 0.000 0.836 64 L CB 1.105 43.237 42.059 0.121 0.000 1.238 64 L HN 0.922 nan 8.230 nan 0.000 0.408 65 D N 2.200 122.628 120.400 0.047 0.000 3.821 65 D HA -0.265 4.375 4.640 -0.000 0.000 0.204 65 D C 0.490 176.806 176.300 0.027 0.000 1.303 65 D CA 2.178 56.197 54.000 0.032 0.000 2.340 65 D CB -0.605 40.210 40.800 0.025 0.000 1.233 65 D HN 0.839 nan 8.370 nan 0.000 0.420 66 D N -1.969 118.449 120.400 0.029 0.000 3.899 66 D HA 0.061 4.701 4.640 -0.000 0.000 0.270 66 D C -1.190 175.125 176.300 0.026 0.000 0.842 66 D CA 0.902 54.917 54.000 0.025 0.000 0.782 66 D CB 0.099 40.910 40.800 0.018 0.000 1.750 66 D HN 0.266 nan 8.370 nan 0.000 0.244 67 T N -0.215 114.359 114.554 0.033 0.000 2.807 67 T HA 0.540 4.890 4.350 -0.000 0.000 0.279 67 T C -0.259 174.472 174.700 0.052 0.000 0.993 67 T CA -0.139 61.982 62.100 0.035 0.000 0.970 67 T CB 1.249 70.135 68.868 0.029 0.000 0.950 67 T HN -0.080 nan 8.240 nan 0.000 0.441 68 T N 4.590 119.173 114.554 0.049 0.000 2.799 68 T HA 0.395 4.745 4.350 -0.000 0.000 0.296 68 T C -0.188 174.560 174.700 0.079 0.000 0.947 68 T CA -0.258 61.878 62.100 0.061 0.000 1.141 68 T CB 0.337 69.231 68.868 0.043 0.000 0.891 68 T HN 0.507 nan 8.240 nan 0.000 0.533 69 V N 5.175 125.162 119.914 0.122 0.000 2.409 69 V HA 0.383 4.503 4.120 -0.000 0.000 0.291 69 V C 0.229 176.434 176.094 0.187 0.000 1.020 69 V CA -0.846 61.542 62.300 0.147 0.000 0.848 69 V CB 1.654 33.589 31.823 0.187 0.000 0.990 69 V HN 0.695 nan 8.190 nan 0.000 0.430 70 K N 4.678 125.143 120.400 0.108 0.000 2.281 70 K HA 0.475 4.795 4.320 -0.000 0.000 0.272 70 K C -1.151 175.425 176.600 -0.040 0.000 1.048 70 K CA -0.532 55.812 56.287 0.095 0.000 0.898 70 K CB 0.547 33.076 32.500 0.048 0.000 1.128 70 K HN 0.440 nan 8.250 nan 0.000 0.460 71 F N 3.013 122.859 119.950 -0.173 0.000 2.467 71 F HA 0.126 4.653 4.527 0.000 0.000 0.362 71 F C 0.719 176.306 175.800 -0.355 0.000 1.090 71 F CA -0.112 57.624 58.000 -0.440 0.000 1.202 71 F CB 0.722 39.564 39.000 -0.264 0.000 1.113 71 F HN 0.351 nan 8.300 nan 0.000 0.541 72 E N 5.100 125.158 120.200 -0.236 0.000 2.109 72 E HA 0.465 4.815 4.350 -0.000 0.000 0.278 72 E C -0.761 175.689 176.600 -0.249 0.000 0.954 72 E CA -0.383 55.909 56.400 -0.181 0.000 0.779 72 E CB 1.704 31.468 29.700 0.107 0.000 1.093 72 E HN 0.464 nan 8.360 nan 0.000 0.401 73 I N 2.406 122.666 120.570 -0.516 0.000 2.389 73 I HA 0.303 4.473 4.170 -0.000 0.000 0.288 73 I C -0.820 175.003 176.117 -0.489 0.000 0.999 73 I CA -0.821 60.285 61.300 -0.323 0.000 1.129 73 I CB 1.059 38.926 38.000 -0.221 0.000 1.288 73 I HN 0.401 nan 8.210 nan 0.000 0.444 74 W N 4.865 126.156 121.300 -0.016 0.000 2.314 74 W HA 0.291 4.951 4.660 -0.000 0.000 0.310 74 W C -0.027 176.426 176.519 -0.109 0.000 1.075 74 W CA -0.363 56.945 57.345 -0.061 0.000 1.253 74 W CB 0.916 30.343 29.460 -0.056 0.000 1.238 74 W HN 0.359 nan 8.180 nan 0.000 0.440 75 D N 3.507 123.941 120.400 0.058 0.000 2.456 75 D HA 0.114 4.754 4.640 -0.000 0.000 0.219 75 D C 0.405 176.699 176.300 -0.009 0.000 1.126 75 D CA -0.195 53.813 54.000 0.013 0.000 0.890 75 D CB 0.556 41.347 40.800 -0.016 0.000 1.025 75 D HN 0.249 nan 8.370 nan 0.000 0.511 76 T N 0.651 115.180 114.554 -0.041 0.000 2.860 76 T HA 0.522 4.872 4.350 -0.000 0.000 0.299 76 T C 0.744 175.447 174.700 0.004 0.000 1.045 76 T CA -0.840 61.218 62.100 -0.070 0.000 1.071 76 T CB 1.172 70.009 68.868 -0.051 0.000 0.985 76 T HN 0.417 nan 8.240 nan 0.000 0.537 77 A N 1.379 124.235 122.820 0.059 0.000 2.483 77 A HA 0.528 4.848 4.320 -0.000 0.000 0.238 77 A C 1.563 179.300 177.584 0.255 0.000 1.070 77 A CA -0.109 52.016 52.037 0.148 0.000 0.770 77 A CB -0.401 18.694 19.000 0.158 0.000 1.008 77 A HN 1.135 nan 8.150 nan 0.000 0.497 78 G N 0.273 109.226 108.800 0.255 0.000 2.408 78 G HA2 0.030 3.990 3.960 -0.000 0.000 0.213 78 G HA3 0.030 3.990 3.960 -0.000 0.000 0.213 78 G C 0.578 175.746 174.900 0.447 0.000 1.177 78 G CA 0.068 45.352 45.100 0.308 0.000 0.802 78 G HN 0.842 nan 8.290 nan 0.000 0.533 79 Q N 0.820 120.818 119.800 0.329 0.000 2.320 79 Q HA 0.029 4.369 4.340 -0.000 0.000 0.311 79 Q C 1.069 177.050 176.000 -0.032 0.000 1.083 79 Q CA 0.052 55.954 55.803 0.165 0.000 1.001 79 Q CB 0.948 29.767 28.738 0.135 0.000 1.074 79 Q HN 0.407 nan 8.270 nan 0.000 0.379 80 E N 3.882 123.880 120.200 -0.338 0.000 2.284 80 E HA -0.274 4.076 4.350 -0.000 0.000 0.200 80 E C 1.674 177.919 176.600 -0.593 0.000 1.008 80 E CA 1.998 57.797 56.400 -1.002 0.000 0.829 80 E CB 0.057 29.471 29.700 -0.476 0.000 0.744 80 E HN 0.665 nan 8.360 nan 0.000 0.491 81 R N -1.069 119.202 120.500 -0.382 0.000 2.148 81 R HA -0.139 4.201 4.340 -0.000 0.000 0.227 81 R C 1.017 177.149 176.300 -0.280 0.000 1.103 81 R CA 1.465 57.340 56.100 -0.374 0.000 0.983 81 R CB -0.524 29.452 30.300 -0.539 0.000 0.874 81 R HN 0.225 nan 8.270 nan 0.000 0.451 82 Y N 0.477 120.836 120.300 0.098 0.000 2.457 82 Y HA 0.225 4.775 4.550 -0.000 0.000 0.263 82 Y C 1.402 177.513 175.900 0.351 0.000 1.164 82 Y CA -0.446 57.775 58.100 0.202 0.000 1.274 82 Y CB -0.272 38.312 38.460 0.208 0.000 1.097 82 Y HN 0.201 nan 8.280 nan 0.000 0.523 83 H N -1.242 118.017 119.070 0.315 0.000 2.457 83 H HA -0.103 4.453 4.556 0.000 0.000 0.294 83 H C 2.056 177.588 175.328 0.340 0.000 1.064 83 H CA 1.060 57.358 56.048 0.417 0.000 1.330 83 H CB 0.301 30.274 29.762 0.352 0.000 1.395 83 H HN 0.311 nan 8.280 nan 0.000 0.541 84 S N 0.602 116.498 115.700 0.327 0.000 2.607 84 S HA 0.021 4.491 4.470 -0.000 0.000 0.224 84 S C 1.666 176.362 174.600 0.160 0.000 0.969 84 S CA 0.128 58.449 58.200 0.201 0.000 0.927 84 S CB -0.253 63.014 63.200 0.113 0.000 0.772 84 S HN 0.322 nan 8.310 nan 0.000 0.533 85 L N 0.456 121.811 121.223 0.220 0.000 2.509 85 L HA 0.297 4.637 4.340 -0.000 0.000 0.222 85 L C 2.807 179.726 176.870 0.082 0.000 1.123 85 L CA 0.535 55.450 54.840 0.125 0.000 0.856 85 L CB -0.579 41.611 42.059 0.218 0.000 0.985 85 L HN 0.423 nan 8.230 nan 0.000 0.456 86 A N 0.431 123.403 122.820 0.254 0.000 1.978 86 A HA -0.031 4.289 4.320 -0.000 0.000 0.220 86 A C -1.242 176.275 177.584 -0.111 0.000 1.170 86 A CA 0.785 53.021 52.037 0.332 0.000 0.636 86 A CB -1.451 17.909 19.000 0.600 0.000 0.810 86 A HN 0.221 nan 8.150 nan 0.000 0.448 90 Y N -1.111 119.250 120.300 0.103 0.000 2.430 90 Y HA 0.477 5.027 4.550 0.000 0.000 0.248 90 Y C 1.865 177.810 175.900 0.075 0.000 1.108 90 Y CA -0.357 57.812 58.100 0.114 0.000 1.264 90 Y CB -0.379 38.157 38.460 0.126 0.000 1.172 90 Y HN -0.133 nan 8.280 nan 0.000 0.520 91 R N 1.673 122.169 120.500 -0.008 0.000 2.120 91 R HA 0.034 4.374 4.340 -0.000 0.000 0.234 91 R C 1.927 178.285 176.300 0.095 0.000 1.123 91 R CA 1.760 57.889 56.100 0.050 0.000 0.975 91 R CB -0.822 29.411 30.300 -0.112 0.000 0.866 91 R HN 0.536 nan 8.270 nan 0.000 0.446 92 G N -1.702 107.149 108.800 0.085 0.000 3.277 92 G HA2 0.378 4.338 3.960 -0.000 0.000 0.243 92 G HA3 0.378 4.338 3.960 -0.000 0.000 0.243 92 G C -0.204 174.789 174.900 0.155 0.000 1.107 92 G CA 0.158 45.319 45.100 0.101 0.000 0.771 92 G HN 0.421 nan 8.290 nan 0.000 0.544 93 A N 0.067 123.008 122.820 0.201 0.000 2.407 93 A HA 0.521 4.841 4.320 -0.000 0.000 0.248 93 A C 1.044 178.746 177.584 0.196 0.000 1.082 93 A CA -0.119 52.056 52.037 0.231 0.000 0.785 93 A CB 0.655 19.816 19.000 0.269 0.000 1.020 93 A HN 0.186 nan 8.150 nan 0.000 0.489 94 Q N -0.040 119.894 119.800 0.223 0.000 2.424 94 Q HA 0.452 4.792 4.340 -0.000 0.000 0.204 94 Q C 0.255 176.350 176.000 0.159 0.000 0.933 94 Q CA 1.218 57.128 55.803 0.179 0.000 0.929 94 Q CB 0.439 29.295 28.738 0.197 0.000 1.037 94 Q HN 0.956 nan 8.270 nan 0.000 0.511 95 A N -0.850 122.100 122.820 0.218 0.000 2.608 95 A HA 0.867 5.187 4.320 -0.000 0.000 0.292 95 A C -1.692 175.996 177.584 0.173 0.000 1.066 95 A CA -0.249 51.892 52.037 0.172 0.000 0.676 95 A CB 0.926 20.044 19.000 0.196 0.000 1.277 95 A HN 0.056 nan 8.150 nan 0.000 0.413 96 A N 0.364 123.247 122.820 0.105 0.000 2.498 96 A HA 0.818 5.138 4.320 -0.000 0.000 0.298 96 A C -1.232 176.363 177.584 0.019 0.000 1.075 96 A CA -0.389 51.692 52.037 0.073 0.000 0.714 96 A CB 0.999 20.024 19.000 0.043 0.000 1.299 96 A HN 0.922 nan 8.150 nan 0.000 0.407 97 I N 2.046 122.604 120.570 -0.019 0.000 2.382 97 I HA 0.293 4.463 4.170 -0.000 0.000 0.285 97 I C -0.686 175.392 176.117 -0.065 0.000 1.007 97 I CA -0.780 60.480 61.300 -0.067 0.000 1.142 97 I CB 1.746 39.647 38.000 -0.165 0.000 1.289 97 I HN 0.322 nan 8.210 nan 0.000 0.453 98 V N 7.524 127.428 119.914 -0.017 0.000 2.455 98 V HA 0.233 4.353 4.120 -0.000 0.000 0.273 98 V C 0.238 176.360 176.094 0.048 0.000 1.045 98 V CA -0.424 61.870 62.300 -0.010 0.000 0.976 98 V CB 1.338 33.219 31.823 0.096 0.000 0.993 98 V HN 0.372 nan 8.190 nan 0.000 0.475 99 V N 6.605 126.515 119.914 -0.006 0.000 2.513 99 V HA 0.582 4.702 4.120 -0.000 0.000 0.299 99 V C -0.488 175.684 176.094 0.130 0.000 1.035 99 V CA -0.623 61.680 62.300 0.005 0.000 0.889 99 V CB 1.377 33.169 31.823 -0.051 0.000 0.988 99 V HN 0.869 nan 8.190 nan 0.000 0.440 100 Y N 1.018 121.400 120.300 0.137 0.000 2.662 100 Y HA 0.786 5.336 4.550 -0.000 0.000 0.335 100 Y C -0.660 175.323 175.900 0.139 0.000 1.066 100 Y CA -1.645 56.552 58.100 0.161 0.000 1.116 100 Y CB 1.239 39.850 38.460 0.251 0.000 1.308 100 Y HN 0.516 nan 8.280 nan 0.000 0.502 101 D N 1.289 121.894 120.400 0.342 0.000 2.177 101 D HA 0.185 4.825 4.640 -0.000 0.000 0.247 101 D C 0.781 177.295 176.300 0.357 0.000 1.063 101 D CA -0.482 53.645 54.000 0.211 0.000 0.867 101 D CB 1.588 42.491 40.800 0.172 0.000 1.168 101 D HN 0.815 nan 8.370 nan 0.000 0.445 102 I N 1.093 121.790 120.570 0.213 0.000 2.761 102 I HA -0.022 4.148 4.170 -0.000 0.000 0.261 102 I C 1.510 177.719 176.117 0.153 0.000 1.198 102 I CA 0.791 62.242 61.300 0.251 0.000 1.482 102 I CB -0.247 37.858 38.000 0.175 0.000 1.100 102 I HN 0.314 nan 8.210 nan 0.000 0.445 103 T N -1.636 112.990 114.554 0.120 0.000 3.219 103 T HA 0.118 4.468 4.350 -0.000 0.000 0.249 103 T C 0.555 175.310 174.700 0.092 0.000 1.099 103 T CA -0.308 61.844 62.100 0.086 0.000 0.988 103 T CB -0.624 68.284 68.868 0.067 0.000 0.999 103 T HN 0.418 nan 8.240 nan 0.000 0.550 104 N N 1.557 120.333 118.700 0.127 0.000 2.609 104 N HA 0.102 4.842 4.740 -0.000 0.000 0.268 104 N C 0.835 176.428 175.510 0.137 0.000 1.106 104 N CA -0.248 52.876 53.050 0.123 0.000 0.823 104 N CB 1.844 40.412 38.487 0.135 0.000 1.263 104 N HN 0.594 nan 8.380 nan 0.000 0.533 105 E N 1.371 121.626 120.200 0.092 0.000 2.110 105 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 105 E C 0.972 177.634 176.600 0.103 0.000 0.988 105 E CA 1.029 57.481 56.400 0.087 0.000 0.804 105 E CB 0.031 29.762 29.700 0.052 0.000 0.745 105 E HN 0.646 nan 8.360 nan 0.000 0.458 106 E N 1.030 121.278 120.200 0.080 0.000 2.118 106 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 106 E C 2.020 178.672 176.600 0.087 0.000 0.992 106 E CA 1.440 57.877 56.400 0.062 0.000 0.804 106 E CB 0.042 29.777 29.700 0.058 0.000 0.741 106 E HN 0.224 nan 8.360 nan 0.000 0.458 107 S N 0.378 116.166 115.700 0.146 0.000 2.359 107 S HA -0.201 4.269 4.470 -0.000 0.000 0.223 107 S C 1.543 176.265 174.600 0.203 0.000 1.039 107 S CA 1.373 59.702 58.200 0.215 0.000 1.042 107 S CB -0.535 62.837 63.200 0.287 0.000 0.915 107 S HN 0.404 nan 8.310 nan 0.000 0.439 108 F N 2.612 122.508 119.950 -0.090 0.000 2.171 108 F HA -0.081 4.446 4.527 -0.000 0.000 0.300 108 F C 2.265 177.881 175.800 -0.307 0.000 1.090 108 F CA 0.645 58.377 58.000 -0.446 0.000 1.293 108 F CB -0.923 37.659 39.000 -0.698 0.000 1.013 108 F HN 0.160 nan 8.300 nan 0.000 0.486 109 A N 1.136 123.826 122.820 -0.217 0.000 1.851 109 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 109 A C 2.377 179.812 177.584 -0.249 0.000 1.195 109 A CA 1.830 53.699 52.037 -0.280 0.000 0.622 109 A CB -0.675 18.255 19.000 -0.117 0.000 0.831 109 A HN 0.324 nan 8.150 nan 0.000 0.444 110 R N -0.336 120.111 120.500 -0.089 0.000 2.096 110 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 110 R C 2.347 178.679 176.300 0.053 0.000 1.127 110 R CA 1.357 57.438 56.100 -0.032 0.000 0.968 110 R CB -1.433 28.925 30.300 0.096 0.000 0.861 110 R HN 0.546 nan 8.270 nan 0.000 0.440 111 A N 1.823 124.718 122.820 0.124 0.000 2.032 111 A HA -0.191 4.129 4.320 -0.000 0.000 0.221 111 A C 2.027 179.651 177.584 0.066 0.000 1.165 111 A CA 1.528 53.703 52.037 0.230 0.000 0.645 111 A CB -0.321 18.798 19.000 0.198 0.000 0.807 111 A HN 0.287 nan 8.150 nan 0.000 0.453 112 K N -0.394 119.868 120.400 -0.230 0.000 2.155 112 K HA -0.075 4.245 4.320 -0.000 0.000 0.203 112 K C 1.403 177.973 176.600 -0.051 0.000 1.052 112 K CA 1.148 57.302 56.287 -0.222 0.000 0.948 112 K CB -0.165 32.008 32.500 -0.544 0.000 0.728 112 K HN 0.455 nan 8.250 nan 0.000 0.448 113 N N 0.239 118.877 118.700 -0.104 0.000 2.207 113 N HA -0.109 4.631 4.740 -0.000 0.000 0.182 113 N C 1.571 177.014 175.510 -0.112 0.000 1.020 113 N CA 0.933 53.898 53.050 -0.143 0.000 0.858 113 N CB -0.270 38.068 38.487 -0.250 0.000 0.991 113 N HN 0.281 nan 8.380 nan 0.000 0.427 114 W N 1.548 122.826 121.300 -0.036 0.000 2.321 114 W HA -0.154 4.506 4.660 -0.000 0.000 0.306 114 W C 2.274 178.757 176.519 -0.060 0.000 1.217 114 W CA 0.571 57.891 57.345 -0.042 0.000 1.257 114 W CB -0.515 28.929 29.460 -0.028 0.000 1.145 114 W HN -0.174 nan 8.180 nan 0.000 0.509 115 V N 0.528 120.573 119.914 0.218 0.000 2.295 115 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 115 V C 2.119 178.240 176.094 0.044 0.000 1.049 115 V CA 1.957 64.328 62.300 0.118 0.000 1.024 115 V CB -0.874 31.040 31.823 0.151 0.000 0.648 115 V HN 0.176 nan 8.190 nan 0.000 0.447 116 K N -0.035 120.385 120.400 0.033 0.000 2.020 116 K HA -0.280 4.040 4.320 -0.000 0.000 0.212 116 K C 2.253 178.840 176.600 -0.021 0.000 1.050 116 K CA 2.090 58.374 56.287 -0.005 0.000 0.929 116 K CB -0.275 32.211 32.500 -0.023 0.000 0.714 116 K HN 0.560 nan 8.250 nan 0.000 0.443 117 E N 1.186 121.369 120.200 -0.029 0.000 2.049 117 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 117 E C 2.097 178.643 176.600 -0.091 0.000 1.007 117 E CA 1.219 57.598 56.400 -0.036 0.000 0.809 117 E CB -0.070 29.617 29.700 -0.023 0.000 0.749 117 E HN 0.201 nan 8.360 nan 0.000 0.450 118 L N 0.436 121.565 121.223 -0.156 0.000 1.990 118 L HA -0.289 4.051 4.340 -0.000 0.000 0.213 118 L C 2.818 179.621 176.870 -0.111 0.000 1.072 118 L CA 1.802 56.486 54.840 -0.260 0.000 0.755 118 L CB -0.570 41.379 42.059 -0.183 0.000 0.889 118 L HN 0.278 nan 8.230 nan 0.000 0.432 119 Q N -0.503 119.262 119.800 -0.058 0.000 2.181 119 Q HA -0.208 4.132 4.340 -0.000 0.000 0.205 119 Q C 2.325 178.316 176.000 -0.014 0.000 0.980 119 Q CA 1.418 57.202 55.803 -0.031 0.000 0.862 119 Q CB -0.080 28.641 28.738 -0.029 0.000 0.905 119 Q HN 0.497 nan 8.270 nan 0.000 0.429 120 R N -0.418 120.076 120.500 -0.009 0.000 2.100 120 R HA -0.001 4.339 4.340 -0.000 0.000 0.220 120 R C 1.717 178.042 176.300 0.040 0.000 1.091 120 R CA 0.731 56.837 56.100 0.011 0.000 0.986 120 R CB 0.272 30.578 30.300 0.010 0.000 0.888 120 R HN 0.124 nan 8.270 nan 0.000 0.444 121 Q N -0.863 118.974 119.800 0.063 0.000 2.246 121 Q HA 0.334 4.674 4.340 -0.000 0.000 0.222 121 Q C -0.065 176.076 176.000 0.234 0.000 0.851 121 Q CA 0.124 56.023 55.803 0.161 0.000 0.945 121 Q CB 1.653 30.554 28.738 0.272 0.000 1.122 121 Q HN 0.165 nan 8.270 nan 0.000 0.508 122 A N 0.492 123.394 122.820 0.136 0.000 2.288 122 A HA 0.536 4.856 4.320 -0.000 0.000 0.328 122 A C -0.009 177.637 177.584 0.103 0.000 1.123 122 A CA -0.427 51.715 52.037 0.174 0.000 0.861 122 A CB 0.895 19.938 19.000 0.072 0.000 1.272 122 A HN 0.047 nan 8.150 nan 0.000 0.490 123 S N 0.942 116.707 115.700 0.108 0.000 2.593 123 S HA 0.080 4.550 4.470 -0.000 0.000 0.300 123 S C -1.005 173.622 174.600 0.046 0.000 1.267 123 S CA -0.159 58.084 58.200 0.071 0.000 1.065 123 S CB 0.329 63.574 63.200 0.075 0.000 0.807 123 S HN 0.486 nan 8.310 nan 0.000 0.499 124 P HA 0.027 nan 4.420 nan 0.000 0.237 124 P C 0.011 177.317 177.300 0.011 0.000 1.178 124 P CA 0.630 63.740 63.100 0.017 0.000 0.766 124 P CB -0.036 31.672 31.700 0.013 0.000 0.876 125 N N -0.475 118.235 118.700 0.017 0.000 2.230 125 N HA 0.149 4.889 4.740 -0.000 0.000 0.202 125 N C 0.555 176.073 175.510 0.013 0.000 1.119 125 N CA -0.303 52.753 53.050 0.010 0.000 0.851 125 N CB -0.123 38.371 38.487 0.012 0.000 0.990 125 N HN 0.226 nan 8.380 nan 0.000 0.497 126 I N 1.453 122.037 120.570 0.024 0.000 2.618 126 I HA 0.002 4.172 4.170 -0.000 0.000 0.284 126 I C -0.400 175.726 176.117 0.014 0.000 1.146 126 I CA -0.228 61.093 61.300 0.035 0.000 1.425 126 I CB 0.616 38.645 38.000 0.048 0.000 1.383 126 I HN -0.253 nan 8.210 nan 0.000 0.562 127 V N 9.121 129.043 119.914 0.013 0.000 2.389 127 V HA 0.221 4.341 4.120 -0.000 0.000 0.264 127 V C 0.400 176.499 176.094 0.009 0.000 1.049 127 V CA -0.160 62.137 62.300 -0.005 0.000 0.932 127 V CB 0.515 32.318 31.823 -0.034 0.000 1.011 127 V HN 0.450 nan 8.190 nan 0.000 0.475 128 I N 4.683 125.252 120.570 -0.000 0.000 2.336 128 I HA 0.680 4.850 4.170 -0.000 0.000 0.292 128 I C 0.429 176.552 176.117 0.010 0.000 0.991 128 I CA -0.230 61.074 61.300 0.006 0.000 1.227 128 I CB 1.555 39.553 38.000 -0.003 0.000 1.366 128 I HN 0.651 nan 8.210 nan 0.000 0.466 129 A N 6.796 129.624 122.820 0.013 0.000 2.355 129 A HA 0.831 5.151 4.320 -0.000 0.000 0.324 129 A C -1.216 176.410 177.584 0.069 0.000 1.117 129 A CA -0.528 51.523 52.037 0.024 0.000 0.785 129 A CB 1.673 20.651 19.000 -0.037 0.000 1.254 129 A HN 0.609 nan 8.150 nan 0.000 0.453 130 L N 1.628 122.952 121.223 0.168 0.000 2.341 130 L HA 0.729 5.069 4.340 -0.000 0.000 0.278 130 L C -0.046 177.025 176.870 0.335 0.000 1.005 130 L CA 0.094 55.114 54.840 0.300 0.000 0.818 130 L CB 2.089 44.404 42.059 0.427 0.000 1.259 130 L HN 0.592 nan 8.230 nan 0.000 0.418 131 S N 3.659 119.457 115.700 0.162 0.000 2.667 131 S HA 0.661 5.131 4.470 -0.000 0.000 0.304 131 S C 0.054 174.460 174.600 -0.323 0.000 1.135 131 S CA -0.296 57.874 58.200 -0.050 0.000 1.125 131 S CB 0.285 63.405 63.200 -0.133 0.000 0.996 131 S HN 1.009 nan 8.310 nan 0.000 0.474 132 G N 4.140 112.780 108.800 -0.267 0.000 2.389 132 G HA2 0.268 4.228 3.960 -0.000 0.000 0.287 132 G HA3 0.268 4.228 3.960 -0.000 0.000 0.287 132 G C -0.067 174.629 174.900 -0.340 0.000 1.126 132 G CA -0.361 44.319 45.100 -0.700 0.000 1.073 132 G HN 0.700 nan 8.290 nan 0.000 0.429 133 N N 0.943 119.444 118.700 -0.331 0.000 2.525 133 N HA 0.382 5.122 4.740 -0.000 0.000 0.288 133 N C 0.607 176.082 175.510 -0.058 0.000 1.242 133 N CA -0.832 52.133 53.050 -0.142 0.000 0.905 133 N CB 0.851 39.272 38.487 -0.110 0.000 1.258 133 N HN 0.439 nan 8.380 nan 0.000 0.551 134 K N -0.995 119.391 120.400 -0.024 0.000 3.160 134 K HA -0.223 4.097 4.320 -0.000 0.000 0.280 134 K C 0.538 177.144 176.600 0.009 0.000 1.154 134 K CA 0.551 56.840 56.287 0.004 0.000 0.822 134 K CB -1.917 30.596 32.500 0.023 0.000 1.239 134 K HN 0.530 nan 8.250 nan 0.000 0.489 135 A N 1.829 124.647 122.820 -0.003 0.000 2.032 135 A HA -0.238 4.082 4.320 -0.000 0.000 0.221 135 A C 1.891 179.477 177.584 0.002 0.000 1.165 135 A CA 2.002 54.042 52.037 0.005 0.000 0.645 135 A CB -0.343 18.650 19.000 -0.011 0.000 0.807 135 A HN 0.637 nan 8.150 nan 0.000 0.453 136 D N 0.010 120.409 120.400 -0.001 0.000 2.310 136 D HA -0.106 4.534 4.640 -0.000 0.000 0.212 136 D C 1.084 177.387 176.300 0.005 0.000 0.965 136 D CA 0.632 54.631 54.000 -0.001 0.000 0.879 136 D CB -0.357 40.443 40.800 -0.001 0.000 0.921 136 D HN 0.498 nan 8.370 nan 0.000 0.510 137 L N 0.781 122.011 121.223 0.012 0.000 2.928 137 L HA 0.319 4.659 4.340 -0.000 0.000 0.236 137 L C 2.083 178.966 176.870 0.021 0.000 1.290 137 L CA -0.318 54.533 54.840 0.017 0.000 1.099 137 L CB 0.089 42.162 42.059 0.024 0.000 1.437 137 L HN -0.039 nan 8.230 nan 0.000 0.493 138 A N 1.271 124.100 122.820 0.015 0.000 2.084 138 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 138 A C 1.924 179.518 177.584 0.018 0.000 1.161 138 A CA 1.712 53.760 52.037 0.018 0.000 0.653 138 A CB -0.526 18.476 19.000 0.003 0.000 0.802 138 A HN 0.747 nan 8.150 nan 0.000 0.457 139 N N -0.517 118.191 118.700 0.014 0.000 2.567 139 N HA -0.067 4.673 4.740 -0.000 0.000 0.195 139 N C 0.273 175.794 175.510 0.018 0.000 1.242 139 N CA 0.763 53.821 53.050 0.013 0.000 0.884 139 N CB -0.094 38.398 38.487 0.009 0.000 1.007 139 N HN 0.584 nan 8.380 nan 0.000 0.450 140 K N 0.110 120.525 120.400 0.025 0.000 2.684 140 K HA 0.109 4.429 4.320 -0.000 0.000 0.189 140 K C -0.219 176.403 176.600 0.037 0.000 1.154 140 K CA -0.530 55.775 56.287 0.029 0.000 1.109 140 K CB 1.116 33.634 32.500 0.030 0.000 0.826 140 K HN 0.049 nan 8.250 nan 0.000 0.501 141 R N 1.074 121.598 120.500 0.039 0.000 2.583 141 R HA 0.043 4.383 4.340 -0.000 0.000 0.274 141 R C 0.419 176.742 176.300 0.039 0.000 0.998 141 R CA 0.903 57.032 56.100 0.049 0.000 1.081 141 R CB 0.511 30.842 30.300 0.053 0.000 0.940 141 R HN 0.253 nan 8.270 nan 0.000 0.413 142 A N 4.174 127.017 122.820 0.038 0.000 2.474 142 A HA 0.214 4.534 4.320 -0.000 0.000 0.221 142 A C -0.535 177.036 177.584 -0.021 0.000 1.298 142 A CA -0.234 51.815 52.037 0.019 0.000 1.008 142 A CB 0.763 19.783 19.000 0.033 0.000 1.217 142 A HN 0.395 nan 8.150 nan 0.000 0.553 143 V N 2.569 122.458 119.914 -0.041 0.000 2.293 143 V HA 0.204 4.324 4.120 -0.000 0.000 0.275 143 V C -0.554 175.466 176.094 -0.123 0.000 1.021 143 V CA -1.031 61.147 62.300 -0.202 0.000 0.815 143 V CB 1.107 32.694 31.823 -0.394 0.000 1.025 143 V HN 0.479 nan 8.190 nan 0.000 0.448 144 D N 3.047 123.382 120.400 -0.109 0.000 2.487 144 D HA -0.103 4.537 4.640 -0.000 0.000 0.243 144 D C 0.940 177.251 176.300 0.019 0.000 1.154 144 D CA 0.155 54.149 54.000 -0.009 0.000 0.876 144 D CB 0.726 41.519 40.800 -0.012 0.000 1.161 144 D HN 0.400 nan 8.370 nan 0.000 0.478 145 F N 4.083 124.041 119.950 0.013 0.000 2.043 145 F HA -0.314 4.213 4.527 -0.000 0.000 0.297 145 F C 2.228 178.081 175.800 0.088 0.000 1.118 145 F CA 1.672 59.733 58.000 0.101 0.000 1.202 145 F CB -0.055 39.010 39.000 0.109 0.000 0.965 145 F HN 0.430 nan 8.300 nan 0.000 0.482 146 Q N 0.413 120.295 119.800 0.136 0.000 2.096 146 Q HA -0.274 4.066 4.340 -0.000 0.000 0.204 146 Q C 2.239 178.191 176.000 -0.080 0.000 0.982 146 Q CA 1.918 57.734 55.803 0.022 0.000 0.850 146 Q CB -0.991 27.810 28.738 0.105 0.000 0.901 146 Q HN 0.664 nan 8.270 nan 0.000 0.422 147 E N 0.211 120.366 120.200 -0.075 0.000 2.097 147 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 147 E C 1.785 178.303 176.600 -0.137 0.000 1.000 147 E CA 1.298 57.643 56.400 -0.091 0.000 0.804 147 E CB 0.042 29.671 29.700 -0.120 0.000 0.740 147 E HN 0.334 nan 8.360 nan 0.000 0.454 148 A N 0.522 123.129 122.820 -0.354 0.000 1.898 148 A HA -0.187 4.133 4.320 -0.000 0.000 0.214 148 A C 2.079 179.357 177.584 -0.511 0.000 1.183 148 A CA 1.459 53.211 52.037 -0.475 0.000 0.622 148 A CB -0.546 17.967 19.000 -0.812 0.000 0.824 148 A HN 0.275 nan 8.150 nan 0.000 0.444 149 Q N 0.683 120.154 119.800 -0.549 0.000 2.135 149 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 149 Q C 2.071 177.982 176.000 -0.148 0.000 0.981 149 Q CA 2.412 58.006 55.803 -0.348 0.000 0.856 149 Q CB -0.619 27.936 28.738 -0.305 0.000 0.902 149 Q HN 0.531 nan 8.270 nan 0.000 0.425 150 S N -0.489 115.157 115.700 -0.089 0.000 2.343 150 S HA -0.166 4.304 4.470 -0.000 0.000 0.219 150 S C 1.460 176.059 174.600 -0.002 0.000 1.033 150 S CA 1.122 59.309 58.200 -0.021 0.000 1.014 150 S CB -0.843 62.362 63.200 0.009 0.000 0.915 150 S HN 0.609 nan 8.310 nan 0.000 0.435 151 Y N 2.633 122.881 120.300 -0.086 0.000 2.062 151 Y HA -0.366 4.184 4.550 0.000 0.000 0.273 151 Y C 2.428 178.273 175.900 -0.092 0.000 1.206 151 Y CA 1.422 59.476 58.100 -0.077 0.000 1.125 151 Y CB -1.029 37.409 38.460 -0.036 0.000 0.951 151 Y HN 0.210 nan 8.280 nan 0.000 0.501 152 A N -0.070 122.635 122.820 -0.191 0.000 1.940 152 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 152 A C 1.988 179.469 177.584 -0.172 0.000 1.176 152 A CA 2.004 53.907 52.037 -0.223 0.000 0.631 152 A CB -0.770 18.176 19.000 -0.090 0.000 0.814 152 A HN 0.646 nan 8.150 nan 0.000 0.446 153 D N 0.222 120.554 120.400 -0.113 0.000 2.123 153 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 153 D C 1.205 177.444 176.300 -0.102 0.000 0.976 153 D CA 1.223 55.179 54.000 -0.075 0.000 0.831 153 D CB -0.466 40.313 40.800 -0.035 0.000 0.974 153 D HN 0.405 nan 8.370 nan 0.000 0.469 154 D N 1.156 121.480 120.400 -0.127 0.000 2.116 154 D HA -0.128 4.512 4.640 -0.000 0.000 0.193 154 D C 1.452 177.649 176.300 -0.171 0.000 0.998 154 D CA 0.871 54.795 54.000 -0.127 0.000 0.836 154 D CB -0.292 40.439 40.800 -0.115 0.000 0.951 154 D HN 0.236 nan 8.370 nan 0.000 0.449 155 N N 0.115 118.641 118.700 -0.291 0.000 2.336 155 N HA -0.022 4.718 4.740 -0.000 0.000 0.189 155 N C -0.342 175.056 175.510 -0.187 0.000 1.113 155 N CA 0.167 53.048 53.050 -0.282 0.000 0.858 155 N CB 0.594 38.788 38.487 -0.490 0.000 0.970 155 N HN -0.131 nan 8.380 nan 0.000 0.471 156 S N 0.728 116.337 115.700 -0.151 0.000 3.697 156 S HA -0.135 4.335 4.470 -0.000 0.000 0.388 156 S C -0.130 174.425 174.600 -0.075 0.000 0.941 156 S CA 0.311 58.458 58.200 -0.089 0.000 1.247 156 S CB -1.626 61.535 63.200 -0.065 0.000 0.904 156 S HN 0.296 nan 8.310 nan 0.000 0.518 157 L N 0.715 121.890 121.223 -0.080 0.000 2.331 157 L HA 0.572 4.912 4.340 -0.000 0.000 0.275 157 L C 0.612 177.508 176.870 0.043 0.000 1.022 157 L CA -0.744 54.081 54.840 -0.026 0.000 0.812 157 L CB 1.220 43.257 42.059 -0.036 0.000 1.257 157 L HN 0.343 nan 8.230 nan 0.000 0.435 158 L N 3.085 124.340 121.223 0.055 0.000 2.404 158 L HA 0.237 4.577 4.340 -0.000 0.000 0.277 158 L C -0.333 176.616 176.870 0.131 0.000 1.184 158 L CA -0.172 54.707 54.840 0.065 0.000 1.013 158 L CB -0.097 41.971 42.059 0.015 0.000 1.318 158 L HN 0.403 nan 8.230 nan 0.000 0.435 162 T N -1.041 113.442 114.554 -0.118 0.000 2.883 162 T HA 0.833 5.183 4.350 -0.000 0.000 0.301 162 T C -1.070 173.602 174.700 -0.047 0.000 1.158 162 T CA -0.796 61.256 62.100 -0.081 0.000 1.007 162 T CB 1.746 70.560 68.868 -0.090 0.000 1.186 162 T HN 0.298 nan 8.240 nan 0.000 0.499 163 S N -0.227 115.459 115.700 -0.022 0.000 2.736 163 S HA 0.611 5.081 4.470 -0.000 0.000 0.285 163 S C 0.836 175.442 174.600 0.010 0.000 1.163 163 S CA -0.151 58.045 58.200 -0.007 0.000 1.025 163 S CB 0.849 64.045 63.200 -0.007 0.000 1.030 163 S HN 1.250 nan 8.310 nan 0.000 0.486 164 A N 4.465 127.295 122.820 0.017 0.000 2.235 164 A HA 0.135 4.455 4.320 -0.000 0.000 0.208 164 A C 1.826 179.424 177.584 0.022 0.000 1.172 164 A CA 0.849 52.904 52.037 0.030 0.000 0.786 164 A CB -0.201 18.820 19.000 0.035 0.000 0.804 164 A HN 0.776 nan 8.150 nan 0.000 0.479 165 K N -0.432 119.977 120.400 0.014 0.000 2.141 165 K HA -0.071 4.249 4.320 -0.000 0.000 0.202 165 K C 2.045 178.650 176.600 0.007 0.000 1.045 165 K CA 1.558 57.851 56.287 0.010 0.000 0.971 165 K CB -0.060 32.445 32.500 0.007 0.000 0.795 165 K HN 0.494 nan 8.250 nan 0.000 0.459 166 T N -1.908 112.649 114.554 0.006 0.000 3.057 166 T HA 0.173 4.523 4.350 -0.000 0.000 0.254 166 T C 0.396 175.101 174.700 0.008 0.000 1.094 166 T CA 0.257 62.359 62.100 0.003 0.000 1.088 166 T CB -0.041 68.825 68.868 -0.002 0.000 0.934 166 T HN 0.203 nan 8.240 nan 0.000 0.497 170 V N 1.466 121.423 119.914 0.072 0.000 2.237 170 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 170 V C 1.971 178.232 176.094 0.277 0.000 1.046 170 V CA 1.718 64.123 62.300 0.174 0.000 1.007 170 V CB -0.275 31.663 31.823 0.192 0.000 0.638 170 V HN 0.354 nan 8.190 nan 0.000 0.445 171 N N -0.117 118.732 118.700 0.247 0.000 2.166 171 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 171 N C 1.832 177.448 175.510 0.177 0.000 1.019 171 N CA 1.285 54.513 53.050 0.296 0.000 0.856 171 N CB -0.206 38.416 38.487 0.226 0.000 0.993 171 N HN 0.504 nan 8.380 nan 0.000 0.426 172 E N 1.387 121.645 120.200 0.098 0.000 2.038 172 E HA -0.077 4.273 4.350 -0.000 0.000 0.195 172 E C 1.994 178.600 176.600 0.011 0.000 1.000 172 E CA 0.512 56.940 56.400 0.048 0.000 0.803 172 E CB -0.314 29.393 29.700 0.012 0.000 0.750 172 E HN 0.340 nan 8.360 nan 0.000 0.448 173 I N -0.465 120.071 120.570 -0.056 0.000 2.233 173 I HA -0.141 4.029 4.170 -0.000 0.000 0.243 173 I C 0.465 176.461 176.117 -0.201 0.000 1.093 173 I CA 0.272 61.473 61.300 -0.165 0.000 1.380 173 I CB 0.130 37.958 38.000 -0.287 0.000 1.067 173 I HN -0.055 nan 8.210 nan 0.000 0.413 177 I N 1.030 121.610 120.570 0.018 0.000 2.163 177 I HA -0.165 4.005 4.170 -0.000 0.000 0.240 177 I C 2.948 178.986 176.117 -0.132 0.000 1.081 177 I CA 1.411 62.699 61.300 -0.021 0.000 1.353 177 I CB -0.329 37.704 38.000 0.056 0.000 1.054 177 I HN 0.397 nan 8.210 nan 0.000 0.407 178 A N 0.657 123.436 122.820 -0.069 0.000 1.948 178 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 178 A C 2.372 179.819 177.584 -0.228 0.000 1.177 178 A CA 2.101 53.940 52.037 -0.330 0.000 0.636 178 A CB -0.649 18.367 19.000 0.026 0.000 0.815 178 A HN 0.372 nan 8.150 nan 0.000 0.449 179 K N -0.725 119.630 120.400 -0.075 0.000 2.147 179 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 179 K C 1.801 178.347 176.600 -0.089 0.000 1.049 179 K CA 1.241 57.495 56.287 -0.055 0.000 0.936 179 K CB -0.081 32.415 32.500 -0.007 0.000 0.722 179 K HN 0.167 nan 8.250 nan 0.000 0.446 180 K N 0.807 121.142 120.400 -0.110 0.000 2.362 180 K HA -0.000 4.320 4.320 -0.000 0.000 0.200 180 K C 0.498 177.019 176.600 -0.132 0.000 1.046 180 K CA 0.495 56.721 56.287 -0.102 0.000 0.952 180 K CB -0.141 32.304 32.500 -0.091 0.000 0.753 180 K HN 0.188 nan 8.250 nan 0.000 0.466 181 L N 1.706 122.807 121.223 -0.205 0.000 2.357 181 L HA 0.212 4.552 4.340 -0.000 0.000 0.273 181 L C -1.539 175.242 176.870 -0.147 0.000 1.080 181 L CA -2.002 52.706 54.840 -0.220 0.000 0.803 181 L CB 0.059 41.873 42.059 -0.408 0.000 1.174 181 L HN -0.028 nan 8.230 nan 0.000 0.443 182 P HA 0.000 nan 4.420 nan 0.000 0.216 182 P CA 0.000 63.061 63.100 -0.066 0.000 0.800 182 P CB 0.000 31.672 31.700 -0.047 0.000 0.726