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 1vj9_1_U DATA FIRST_RESID 16 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RSVTYVcGGS LISPcWVISA THcFPKEDYI DATA SEQUENCE VYLGRSRLNS NTQGEMKFEV ENLILHKDYS ALAHHNDIAL LKIRRcAQPS DATA SEQUENCE RTIQTISLPS MYNDPQFGTS cEITGFGKEN STDYLYPEQL KMTVVKLISH DATA SEQUENCE REcQHYYGSE VTTKMLcAAQ WKTDScQGDS GGPLVcSLQG RMTLTGIVSW DATA SEQUENCE GRXGcALDKP GVYTRVSHFL PWIRSHTKE 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 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.077 176.117 -0.066 0.000 1.063 16 I CA 0.000 61.260 61.300 -0.067 0.000 1.566 16 I CB 0.000 37.920 38.000 -0.133 0.000 1.214 17 I N 4.545 125.096 120.570 -0.031 0.000 2.441 17 I HA 0.523 4.689 4.170 -0.007 0.000 0.287 17 I C 1.317 177.403 176.117 -0.052 0.000 1.049 17 I CA 0.861 62.147 61.300 -0.024 0.000 1.381 17 I CB 0.582 38.589 38.000 0.011 0.000 1.409 17 I HN 0.884 nan 8.210 nan 0.000 0.523 18 G N 4.733 113.491 108.800 -0.069 0.000 2.552 18 G HA2 0.080 4.036 3.960 -0.007 0.000 0.265 18 G HA3 0.080 4.036 3.960 -0.007 0.000 0.265 18 G C 0.405 175.220 174.900 -0.141 0.000 1.234 18 G CA 0.166 45.216 45.100 -0.084 0.000 0.944 18 G HN 1.667 nan 8.290 nan 0.000 0.568 19 G N -1.294 107.435 108.800 -0.119 0.000 2.562 19 G HA2 0.255 4.211 3.960 -0.007 0.000 0.250 19 G HA3 0.255 4.211 3.960 -0.007 0.000 0.250 19 G C -0.195 174.591 174.900 -0.190 0.000 1.269 19 G CA 1.504 46.518 45.100 -0.144 0.000 0.919 19 G HN 1.887 nan 8.290 nan 0.000 0.574 20 E N -1.533 118.528 120.200 -0.231 0.000 2.413 20 E HA 0.600 4.946 4.350 -0.007 0.000 0.277 20 E C -1.001 175.413 176.600 -0.309 0.000 0.958 20 E CA -0.879 55.380 56.400 -0.235 0.000 0.779 20 E CB 1.471 31.116 29.700 -0.092 0.000 1.278 20 E HN 0.384 nan 8.360 nan 0.000 0.456 21 F N 0.753 120.663 119.950 -0.068 0.000 2.418 21 F HA 0.436 4.961 4.527 -0.003 0.000 0.341 21 F C 1.024 176.768 175.800 -0.094 0.000 1.120 21 F CA 0.480 58.428 58.000 -0.086 0.000 1.232 21 F CB 1.482 40.447 39.000 -0.060 0.000 1.175 21 F HN 0.294 nan 8.300 nan 0.000 0.569 22 T N 0.067 114.656 114.554 0.059 0.000 2.654 22 T HA 0.654 5.000 4.350 -0.007 0.000 0.289 22 T C -0.848 173.825 174.700 -0.045 0.000 1.062 22 T CA -0.455 61.630 62.100 -0.024 0.000 1.041 22 T CB 1.353 70.161 68.868 -0.100 0.000 1.417 22 T HN 0.712 nan 8.240 nan 0.000 0.510 23 T N 0.053 114.563 114.554 -0.073 0.000 2.916 23 T HA 0.521 4.868 4.350 -0.007 0.000 0.292 23 T C 1.081 175.715 174.700 -0.109 0.000 1.055 23 T CA -0.650 61.409 62.100 -0.067 0.000 1.009 23 T CB 1.274 70.121 68.868 -0.036 0.000 1.118 23 T HN 0.428 nan 8.240 nan 0.000 0.497 24 I N 1.151 121.676 120.570 -0.076 0.000 2.399 24 I HA -0.133 4.033 4.170 -0.007 0.000 0.254 24 I C 2.216 178.259 176.117 -0.122 0.000 1.146 24 I CA 1.542 62.791 61.300 -0.084 0.000 1.412 24 I CB -0.584 37.429 38.000 0.021 0.000 1.076 24 I HN 0.808 nan 8.210 nan 0.000 0.432 25 E N 0.066 120.215 120.200 -0.084 0.000 2.209 25 E HA -0.215 4.131 4.350 -0.007 0.000 0.196 25 E C 1.345 177.868 176.600 -0.129 0.000 0.993 25 E CA 1.195 57.547 56.400 -0.079 0.000 0.819 25 E CB -0.300 29.375 29.700 -0.042 0.000 0.745 25 E HN 0.614 nan 8.360 nan 0.000 0.477 26 N N 0.329 118.933 118.700 -0.159 0.000 2.373 26 N HA -0.021 4.715 4.740 -0.007 0.000 0.181 26 N C 0.231 175.526 175.510 -0.358 0.000 1.082 26 N CA 0.522 53.465 53.050 -0.178 0.000 0.885 26 N CB 0.622 39.041 38.487 -0.113 0.000 0.977 26 N HN 0.123 nan 8.380 nan 0.000 0.462 27 Q N 0.245 119.741 119.800 -0.506 0.000 2.506 27 Q HA 0.228 4.564 4.340 -0.007 0.000 0.380 27 Q C -1.968 173.455 176.000 -0.963 0.000 0.867 27 Q CA -1.221 54.029 55.803 -0.922 0.000 1.093 27 Q CB 1.311 29.734 28.738 -0.524 0.000 1.388 27 Q HN 0.191 nan 8.270 nan 0.000 0.400 28 P HA -0.154 nan 4.420 nan 0.000 0.222 28 P C 0.522 177.718 177.300 -0.174 0.000 1.142 28 P CA 1.268 64.150 63.100 -0.363 0.000 0.788 28 P CB -0.167 31.431 31.700 -0.170 0.000 0.767 29 W N -2.246 119.137 121.300 0.138 0.000 3.290 29 W HA 0.374 5.032 4.660 -0.004 0.000 0.287 29 W C 0.413 177.025 176.519 0.154 0.000 1.288 29 W CA -1.184 56.234 57.345 0.123 0.000 1.725 29 W CB -1.504 28.014 29.460 0.096 0.000 1.103 29 W HN -0.265 nan 8.180 nan 0.000 0.670 30 F N 3.050 122.940 119.950 -0.100 0.000 2.467 30 F HA 0.526 5.049 4.527 -0.007 0.000 0.362 30 F C 0.268 176.148 175.800 0.134 0.000 1.090 30 F CA -0.956 57.076 58.000 0.054 0.000 1.202 30 F CB 0.572 39.530 39.000 -0.069 0.000 1.113 30 F HN -0.019 nan 8.300 nan 0.000 0.541 31 A N 5.354 127.797 122.820 -0.628 0.000 2.318 31 A HA 0.803 5.119 4.320 -0.007 0.000 0.324 31 A C -0.992 176.298 177.584 -0.489 0.000 1.170 31 A CA -0.416 51.421 52.037 -0.333 0.000 0.810 31 A CB 0.716 19.631 19.000 -0.142 0.000 1.198 31 A HN 1.084 nan 8.150 nan 0.000 0.484 32 A N 3.139 125.992 122.820 0.054 0.000 2.249 32 A HA 0.670 4.986 4.320 -0.007 0.000 0.314 32 A C -0.383 177.343 177.584 0.238 0.000 1.290 32 A CA -0.335 51.887 52.037 0.308 0.000 0.893 32 A CB -0.074 19.352 19.000 0.709 0.000 1.165 32 A HN 0.732 nan 8.150 nan 0.000 0.530 33 I N 2.759 123.283 120.570 -0.078 0.000 2.336 33 I HA 0.409 4.575 4.170 -0.007 0.000 0.292 33 I C -0.837 175.160 176.117 -0.199 0.000 0.991 33 I CA -0.363 60.930 61.300 -0.012 0.000 1.227 33 I CB 0.920 38.917 38.000 -0.004 0.000 1.366 33 I HN 0.658 nan 8.210 nan 0.000 0.466 34 Y N 4.435 124.846 120.300 0.184 0.000 2.630 34 Y HA 0.654 5.201 4.550 -0.005 0.000 0.337 34 Y C -0.003 176.021 175.900 0.207 0.000 1.051 34 Y CA -0.965 57.248 58.100 0.187 0.000 1.121 34 Y CB 1.833 40.438 38.460 0.242 0.000 1.299 34 Y HN 0.432 nan 8.280 nan 0.000 0.498 35 R N 1.312 121.981 120.500 0.282 0.000 2.561 35 R HA 0.477 4.813 4.340 -0.007 0.000 0.297 35 R C -1.123 175.191 176.300 0.023 0.000 0.969 35 R CA -0.790 55.330 56.100 0.033 0.000 0.879 35 R CB 1.158 31.432 30.300 -0.043 0.000 1.178 35 R HN 0.751 nan 8.270 nan 0.000 0.445 36 R N 1.935 122.402 120.500 -0.054 0.000 2.490 36 R HA 0.117 4.453 4.340 -0.007 0.000 0.280 36 R C -0.048 176.228 176.300 -0.039 0.000 1.077 36 R CA 0.172 56.257 56.100 -0.025 0.000 1.065 36 R CB 1.057 31.334 30.300 -0.039 0.000 1.003 36 R HN 0.973 nan 8.270 nan 0.000 0.470 37 S N 0.276 115.986 115.700 0.017 0.000 3.599 37 S HA -0.177 4.289 4.470 -0.007 0.000 0.432 37 S C 0.039 174.665 174.600 0.045 0.000 1.126 37 S CA -0.288 57.929 58.200 0.029 0.000 0.866 37 S CB -0.177 63.044 63.200 0.035 0.000 0.817 37 S HN 0.358 nan 8.310 nan 0.000 0.420 38 V N 4.338 124.290 119.914 0.064 0.000 2.357 38 V HA 0.663 4.779 4.120 -0.007 0.000 0.284 38 V C 0.769 176.987 176.094 0.207 0.000 1.018 38 V CA -0.039 62.328 62.300 0.112 0.000 0.841 38 V CB 1.347 33.217 31.823 0.078 0.000 0.991 38 V HN 1.236 nan 8.190 nan 0.000 0.437 39 T N 1.976 116.673 114.554 0.239 0.000 2.895 39 T HA 0.577 4.923 4.350 -0.007 0.000 0.283 39 T C -0.588 174.342 174.700 0.383 0.000 1.014 39 T CA -0.567 61.709 62.100 0.292 0.000 1.037 39 T CB 1.255 70.236 68.868 0.187 0.000 1.006 39 T HN 0.426 nan 8.240 nan 0.000 0.468 40 Y N 2.674 123.109 120.300 0.225 0.000 2.511 40 Y HA 0.382 4.928 4.550 -0.006 0.000 0.332 40 Y C 0.565 176.493 175.900 0.046 0.000 1.177 40 Y CA 0.049 58.110 58.100 -0.066 0.000 1.422 40 Y CB 0.502 38.893 38.460 -0.116 0.000 1.271 40 Y HN 0.541 nan 8.280 nan 0.000 0.550 41 V N 3.225 122.762 119.914 -0.628 0.000 2.939 41 V HA 0.126 4.242 4.120 -0.007 0.000 0.228 41 V C 0.016 175.730 176.094 -0.633 0.000 1.162 41 V CA 0.381 62.445 62.300 -0.394 0.000 1.222 41 V CB 0.503 32.231 31.823 -0.158 0.000 1.053 41 V HN 0.810 nan 8.190 nan 0.000 0.504 42 c N -1.030 117.065 118.600 -0.841 0.000 3.291 42 c HA 0.761 5.328 4.570 -0.007 0.000 0.316 42 c C 0.546 174.402 174.090 -0.391 0.000 1.391 42 c CA -0.602 55.398 56.329 -0.548 0.000 1.394 42 c CB 1.074 43.310 42.510 -0.458 0.000 1.744 42 c HN 0.619 nan 8.230 nan 0.000 0.461 43 G N -0.282 108.481 108.800 -0.061 0.000 2.522 43 G HA2 0.738 4.694 3.960 -0.007 0.000 0.304 43 G HA3 0.738 4.694 3.960 -0.007 0.000 0.304 43 G C -0.256 174.554 174.900 -0.150 0.000 1.210 43 G CA 0.294 45.379 45.100 -0.026 0.000 0.960 43 G HN 1.387 nan 8.290 nan 0.000 0.497 44 G N -1.747 106.870 108.800 -0.305 0.000 2.550 44 G HA2 0.541 4.497 3.960 -0.007 0.000 0.293 44 G HA3 0.541 4.497 3.960 -0.007 0.000 0.293 44 G C -1.350 173.487 174.900 -0.105 0.000 1.402 44 G CA -0.330 44.692 45.100 -0.130 0.000 0.784 44 G HN 0.888 nan 8.290 nan 0.000 0.482 45 S N -0.726 114.995 115.700 0.035 0.000 2.538 45 S HA 0.515 4.982 4.470 -0.007 0.000 0.288 45 S C -0.928 173.745 174.600 0.121 0.000 1.108 45 S CA -0.502 57.783 58.200 0.142 0.000 0.971 45 S CB 1.783 65.091 63.200 0.179 0.000 1.041 45 S HN 0.763 nan 8.310 nan 0.000 0.483 46 L N 4.782 126.101 121.223 0.160 0.000 2.325 46 L HA 0.440 4.776 4.340 -0.007 0.000 0.284 46 L C 0.603 177.553 176.870 0.134 0.000 1.089 46 L CA 0.168 55.080 54.840 0.120 0.000 0.836 46 L CB -0.004 42.120 42.059 0.110 0.000 1.184 46 L HN 0.816 nan 8.230 nan 0.000 0.444 47 I N 1.166 121.807 120.570 0.119 0.000 3.968 47 I HA 0.365 4.531 4.170 -0.007 0.000 0.328 47 I C 0.316 176.492 176.117 0.098 0.000 1.290 47 I CA 0.187 61.543 61.300 0.092 0.000 1.163 47 I CB -0.052 37.990 38.000 0.071 0.000 1.024 47 I HN 0.602 nan 8.210 nan 0.000 0.413 48 S N -0.875 114.905 115.700 0.134 0.000 2.595 48 S HA 0.461 4.927 4.470 -0.007 0.000 0.270 48 S C -2.538 172.124 174.600 0.104 0.000 1.145 48 S CA -0.836 57.445 58.200 0.135 0.000 0.825 48 S CB 1.368 64.686 63.200 0.196 0.000 1.107 48 S HN -0.228 nan 8.310 nan 0.000 0.461 49 P HA -0.054 nan 4.420 nan 0.000 0.218 49 P C 0.761 178.000 177.300 -0.103 0.000 1.152 49 P CA 1.562 64.661 63.100 -0.002 0.000 0.857 49 P CB -0.135 31.577 31.700 0.020 0.000 0.787 50 c N -4.818 113.723 118.600 -0.100 0.000 2.974 50 c HA 0.268 4.834 4.570 -0.007 0.000 0.282 50 c C 0.187 173.911 174.090 -0.610 0.000 1.292 50 c CA -0.677 55.435 56.329 -0.361 0.000 1.710 50 c CB -1.676 40.592 42.510 -0.404 0.000 2.036 50 c HN 0.200 nan 8.230 nan 0.000 0.629 51 W N -0.277 120.957 121.300 -0.111 0.000 2.883 51 W HA 0.636 5.292 4.660 -0.006 0.000 0.335 51 W C -0.817 175.651 176.519 -0.086 0.000 1.083 51 W CA -0.572 56.716 57.345 -0.094 0.000 1.233 51 W CB 1.070 30.493 29.460 -0.061 0.000 1.412 51 W HN -0.348 nan 8.180 nan 0.000 0.490 52 V N 4.915 124.928 119.914 0.165 0.000 2.604 52 V HA 0.486 4.602 4.120 -0.007 0.000 0.305 52 V C -0.557 175.615 176.094 0.130 0.000 1.043 52 V CA -1.167 61.183 62.300 0.085 0.000 0.888 52 V CB 1.869 33.681 31.823 -0.018 0.000 0.995 52 V HN 0.528 nan 8.190 nan 0.000 0.429 53 I N 3.302 123.938 120.570 0.109 0.000 2.493 53 I HA 0.746 4.912 4.170 -0.007 0.000 0.298 53 I C 0.133 176.298 176.117 0.081 0.000 0.998 53 I CA 0.583 61.951 61.300 0.113 0.000 1.137 53 I CB 1.902 39.969 38.000 0.112 0.000 1.310 53 I HN 0.776 nan 8.210 nan 0.000 0.445 54 S N 4.540 120.292 115.700 0.087 0.000 3.341 54 S HA 0.846 5.312 4.470 -0.007 0.000 0.326 54 S C -1.382 173.230 174.600 0.020 0.000 1.178 54 S CA -0.135 58.102 58.200 0.062 0.000 1.002 54 S CB 1.150 64.430 63.200 0.133 0.000 1.385 54 S HN 0.817 nan 8.310 nan 0.000 0.710 55 A N 0.752 123.535 122.820 -0.061 0.000 2.330 55 A HA 0.624 4.940 4.320 -0.007 0.000 0.327 55 A C 0.734 178.190 177.584 -0.213 0.000 1.155 55 A CA -0.209 51.725 52.037 -0.172 0.000 0.803 55 A CB 0.904 19.725 19.000 -0.298 0.000 1.208 55 A HN 0.696 nan 8.150 nan 0.000 0.477 56 T N 0.909 115.355 114.554 -0.181 0.000 2.788 56 T HA -0.142 4.204 4.350 -0.007 0.000 0.268 56 T C 1.703 176.129 174.700 -0.457 0.000 1.044 56 T CA 1.992 63.964 62.100 -0.212 0.000 1.139 56 T CB -0.485 68.218 68.868 -0.275 0.000 0.867 56 T HN 0.880 nan 8.240 nan 0.000 0.454 57 H N -0.528 118.188 119.070 -0.590 0.000 2.543 57 H HA -0.013 4.539 4.556 -0.006 0.000 0.286 57 H C 1.876 176.978 175.328 -0.377 0.000 1.037 57 H CA 0.931 56.680 56.048 -0.498 0.000 1.250 57 H CB -0.892 28.746 29.762 -0.207 0.000 1.373 57 H HN 0.377 nan 8.280 nan 0.000 0.580 58 c N 0.517 118.561 118.600 -0.928 0.000 2.446 58 c HA 0.111 4.677 4.570 -0.007 0.000 0.279 58 c C 0.754 174.252 174.090 -0.988 0.000 1.366 58 c CA 0.077 55.753 56.329 -1.090 0.000 1.763 58 c CB -1.035 40.502 42.510 -1.621 0.000 1.929 58 c HN 0.361 nan 8.230 nan 0.000 0.509 59 F N 0.140 119.966 119.950 -0.206 0.000 2.661 59 F HA 0.574 5.097 4.527 -0.007 0.000 0.347 59 F C -1.768 174.007 175.800 -0.041 0.000 1.086 59 F CA -1.710 56.220 58.000 -0.118 0.000 1.016 59 F CB -0.304 38.544 39.000 -0.253 0.000 1.368 59 F HN -0.234 nan 8.300 nan 0.000 0.505 60 P HA 0.231 nan 4.420 nan 0.000 0.411 60 P C -0.598 176.803 177.300 0.168 0.000 1.293 60 P CA -0.280 62.925 63.100 0.175 0.000 1.635 60 P CB 0.987 32.756 31.700 0.114 0.000 1.656 61 K N 0.822 121.342 120.400 0.199 0.000 2.318 61 K HA 0.113 4.429 4.320 -0.007 0.000 0.243 61 K C 0.821 177.543 176.600 0.203 0.000 1.047 61 K CA -0.303 56.066 56.287 0.135 0.000 0.937 61 K CB 0.400 32.938 32.500 0.063 0.000 1.225 61 K HN -0.271 nan 8.250 nan 0.000 0.506 62 E N 0.073 120.306 120.200 0.055 0.000 3.729 62 E HA -0.310 4.036 4.350 -0.007 0.000 0.234 62 E C 0.484 177.064 176.600 -0.033 0.000 0.708 62 E CA 2.023 58.430 56.400 0.011 0.000 0.924 62 E CB -0.780 28.918 29.700 -0.003 0.000 1.497 62 E HN 0.620 nan 8.360 nan 0.000 0.422 63 D N -0.903 119.426 120.400 -0.118 0.000 2.340 63 D HA 0.020 4.656 4.640 -0.007 0.000 0.220 63 D C 0.314 176.348 176.300 -0.443 0.000 1.039 63 D CA 0.341 54.170 54.000 -0.284 0.000 0.866 63 D CB -0.049 40.523 40.800 -0.379 0.000 0.913 63 D HN 0.282 nan 8.370 nan 0.000 0.523 64 Y N -0.067 120.256 120.300 0.038 0.000 2.457 64 Y HA 0.519 5.065 4.550 -0.007 0.000 0.333 64 Y C 0.484 176.414 175.900 0.050 0.000 1.119 64 Y CA -0.807 57.330 58.100 0.060 0.000 1.143 64 Y CB 1.816 40.295 38.460 0.031 0.000 1.230 64 Y HN -0.331 nan 8.280 nan 0.000 0.469 65 I N 2.153 122.885 120.570 0.269 0.000 2.569 65 I HA 0.408 4.574 4.170 -0.007 0.000 0.290 65 I C -1.397 174.856 176.117 0.226 0.000 1.088 65 I CA -0.928 60.465 61.300 0.155 0.000 1.047 65 I CB 2.031 40.088 38.000 0.095 0.000 1.237 65 I HN 0.207 nan 8.210 nan 0.000 0.421 66 V N 6.110 126.096 119.914 0.120 0.000 2.495 66 V HA 0.433 4.549 4.120 -0.007 0.000 0.298 66 V C -1.134 175.043 176.094 0.138 0.000 1.031 66 V CA -0.641 61.765 62.300 0.177 0.000 0.871 66 V CB 1.829 33.713 31.823 0.103 0.000 0.988 66 V HN 0.417 nan 8.190 nan 0.000 0.432 67 Y N 4.450 124.948 120.300 0.330 0.000 2.393 67 Y HA 0.737 5.283 4.550 -0.006 0.000 0.341 67 Y C -0.106 175.968 175.900 0.290 0.000 0.988 67 Y CA -0.606 57.688 58.100 0.322 0.000 1.078 67 Y CB 1.914 40.582 38.460 0.346 0.000 1.203 67 Y HN 0.423 nan 8.280 nan 0.000 0.453 68 L N 1.294 122.803 121.223 0.475 0.000 2.370 68 L HA 0.628 4.964 4.340 -0.007 0.000 0.266 68 L C 0.633 177.696 176.870 0.321 0.000 1.002 68 L CA -0.844 54.203 54.840 0.345 0.000 0.818 68 L CB 2.233 44.473 42.059 0.302 0.000 1.325 68 L HN 0.851 nan 8.230 nan 0.000 0.418 69 G N 1.380 110.327 108.800 0.245 0.000 2.160 69 G HA2 -0.296 3.660 3.960 -0.007 0.000 0.251 69 G HA3 -0.296 3.660 3.960 -0.007 0.000 0.251 69 G C 0.010 175.024 174.900 0.190 0.000 1.008 69 G CA 0.318 45.529 45.100 0.184 0.000 0.724 69 G HN 0.579 nan 8.290 nan 0.000 0.514 70 R N -0.012 120.644 120.500 0.260 0.000 2.295 70 R HA 0.683 5.019 4.340 -0.007 0.000 0.324 70 R C 1.229 177.705 176.300 0.293 0.000 0.968 70 R CA 0.207 56.450 56.100 0.239 0.000 0.837 70 R CB 0.891 31.348 30.300 0.261 0.000 1.133 70 R HN 0.023 nan 8.270 nan 0.000 0.450 71 S N 3.102 118.925 115.700 0.206 0.000 2.492 71 S HA 0.263 4.730 4.470 -0.007 0.000 0.218 71 S C 0.191 174.995 174.600 0.339 0.000 1.016 71 S CA 0.088 58.409 58.200 0.201 0.000 0.916 71 S CB 0.261 63.510 63.200 0.082 0.000 0.791 71 S HN 0.499 nan 8.310 nan 0.000 0.513 72 R N 0.554 121.202 120.500 0.246 0.000 2.711 72 R HA 0.415 4.751 4.340 -0.007 0.000 0.284 72 R C 0.597 176.817 176.300 -0.135 0.000 0.968 72 R CA -0.550 55.640 56.100 0.150 0.000 0.924 72 R CB 1.182 31.501 30.300 0.031 0.000 1.162 72 R HN 0.100 nan 8.270 nan 0.000 0.465 73 L N 1.250 122.246 121.223 -0.379 0.000 1.976 73 L HA -0.147 4.190 4.340 -0.007 0.000 0.209 73 L C 0.635 177.386 176.870 -0.198 0.000 1.071 73 L CA 1.605 56.074 54.840 -0.618 0.000 0.746 73 L CB 0.011 41.765 42.059 -0.510 0.000 0.890 73 L HN 0.598 nan 8.230 nan 0.000 0.432 74 N N -0.361 118.261 118.700 -0.129 0.000 2.282 74 N HA 0.091 4.827 4.740 -0.007 0.000 0.240 74 N C -0.614 174.831 175.510 -0.108 0.000 1.182 74 N CA 0.166 53.161 53.050 -0.091 0.000 0.874 74 N CB 0.903 39.365 38.487 -0.043 0.000 1.126 74 N HN 0.213 nan 8.380 nan 0.000 0.516 75 S N -0.596 115.030 115.700 -0.124 0.000 2.564 75 S HA 0.454 4.920 4.470 -0.007 0.000 0.274 75 S C -0.511 174.012 174.600 -0.129 0.000 1.124 75 S CA -1.002 57.134 58.200 -0.106 0.000 0.869 75 S CB 1.967 65.127 63.200 -0.066 0.000 1.105 75 S HN -0.069 nan 8.310 nan 0.000 0.472 76 N N 1.058 119.692 118.700 -0.109 0.000 2.399 76 N HA 0.439 5.176 4.740 -0.007 0.000 0.250 76 N C -0.673 174.808 175.510 -0.048 0.000 1.272 76 N CA 0.178 53.169 53.050 -0.098 0.000 0.928 76 N CB 0.775 39.225 38.487 -0.062 0.000 1.158 76 N HN 0.728 nan 8.380 nan 0.000 0.463 77 T N 0.377 114.918 114.554 -0.021 0.000 2.921 77 T HA 0.142 4.488 4.350 -0.007 0.000 0.297 77 T C -0.404 174.311 174.700 0.025 0.000 1.013 77 T CA -0.839 61.267 62.100 0.010 0.000 0.990 77 T CB 1.552 70.442 68.868 0.035 0.000 1.023 77 T HN 0.407 nan 8.240 nan 0.000 0.447 78 Q N 1.372 121.184 119.800 0.020 0.000 2.283 78 Q HA 0.378 4.714 4.340 -0.007 0.000 0.301 78 Q C 1.066 177.088 176.000 0.038 0.000 1.063 78 Q CA 0.554 56.371 55.803 0.024 0.000 0.952 78 Q CB -0.094 28.654 28.738 0.016 0.000 1.166 78 Q HN 1.063 nan 8.270 nan 0.000 0.381 79 G N 1.694 110.520 108.800 0.043 0.000 2.175 79 G HA2 -0.321 3.635 3.960 -0.007 0.000 0.244 79 G HA3 -0.321 3.635 3.960 -0.007 0.000 0.244 79 G C -0.087 174.864 174.900 0.086 0.000 0.982 79 G CA 0.216 45.350 45.100 0.057 0.000 0.641 79 G HN 0.937 nan 8.290 nan 0.000 0.527 80 E N 0.278 120.539 120.200 0.100 0.000 2.392 80 E HA 0.656 5.002 4.350 -0.007 0.000 0.259 80 E C 0.065 176.755 176.600 0.150 0.000 1.108 80 E CA -0.417 56.083 56.400 0.165 0.000 0.916 80 E CB 0.676 30.491 29.700 0.191 0.000 0.989 80 E HN 0.113 nan 8.360 nan 0.000 0.432 81 M N 1.834 121.549 119.600 0.191 0.000 2.327 81 M HA 0.305 4.781 4.480 -0.007 0.000 0.298 81 M C -0.727 175.474 176.300 -0.166 0.000 1.065 81 M CA -0.693 54.595 55.300 -0.020 0.000 0.916 81 M CB 1.808 34.412 32.600 0.007 0.000 1.630 81 M HN 0.624 nan 8.290 nan 0.000 0.442 82 K N 2.145 122.260 120.400 -0.474 0.000 2.130 82 K HA 0.752 5.068 4.320 -0.007 0.000 0.268 82 K C -1.734 174.393 176.600 -0.788 0.000 0.983 82 K CA -0.089 55.805 56.287 -0.654 0.000 0.893 82 K CB 1.048 33.244 32.500 -0.506 0.000 1.066 82 K HN 0.470 nan 8.250 nan 0.000 0.450 83 F N 1.282 121.073 119.950 -0.265 0.000 2.599 83 F HA 0.321 4.845 4.527 -0.005 0.000 0.311 83 F C 0.092 175.812 175.800 -0.134 0.000 1.076 83 F CA -0.953 56.952 58.000 -0.158 0.000 0.937 83 F CB 1.843 40.770 39.000 -0.122 0.000 1.282 83 F HN 0.394 nan 8.300 nan 0.000 0.460 84 E N 0.734 120.993 120.200 0.098 0.000 2.254 84 E HA 0.492 4.838 4.350 -0.007 0.000 0.261 84 E C -1.044 175.571 176.600 0.025 0.000 1.051 84 E CA -0.763 55.658 56.400 0.035 0.000 0.902 84 E CB 2.348 32.050 29.700 0.003 0.000 1.168 84 E HN 0.230 nan 8.360 nan 0.000 0.423 85 V N 1.975 121.891 119.914 0.003 0.000 2.318 85 V HA 0.033 4.149 4.120 -0.007 0.000 0.271 85 V C 1.448 177.498 176.094 -0.074 0.000 1.030 85 V CA -0.028 62.238 62.300 -0.057 0.000 0.844 85 V CB 0.935 32.727 31.823 -0.052 0.000 1.015 85 V HN 0.715 nan 8.190 nan 0.000 0.460 86 E N 4.549 124.675 120.200 -0.123 0.000 2.150 86 E HA -0.075 4.271 4.350 -0.007 0.000 0.193 86 E C 0.731 177.264 176.600 -0.111 0.000 0.985 86 E CA 0.758 57.087 56.400 -0.117 0.000 0.814 86 E CB 0.279 29.881 29.700 -0.162 0.000 0.752 86 E HN 0.788 nan 8.360 nan 0.000 0.466 87 N N -0.530 118.081 118.700 -0.148 0.000 2.455 87 N HA 0.196 4.932 4.740 -0.007 0.000 0.285 87 N C -2.189 173.259 175.510 -0.103 0.000 1.080 87 N CA -0.578 52.415 53.050 -0.095 0.000 0.932 87 N CB 1.223 39.675 38.487 -0.059 0.000 1.610 87 N HN -0.044 nan 8.380 nan 0.000 0.493 88 L N 5.615 126.781 121.223 -0.094 0.000 2.276 88 L HA 0.598 4.935 4.340 -0.007 0.000 0.286 88 L C -1.285 175.534 176.870 -0.085 0.000 1.024 88 L CA -0.352 54.389 54.840 -0.166 0.000 0.826 88 L CB 0.778 42.697 42.059 -0.234 0.000 1.211 88 L HN 0.489 nan 8.230 nan 0.000 0.422 89 I N 6.553 127.093 120.570 -0.050 0.000 2.354 89 I HA 0.322 4.488 4.170 -0.007 0.000 0.286 89 I C -0.492 175.667 176.117 0.069 0.000 1.007 89 I CA -0.420 60.870 61.300 -0.015 0.000 1.167 89 I CB 1.009 38.957 38.000 -0.087 0.000 1.320 89 I HN 0.471 nan 8.210 nan 0.000 0.458 90 L N 4.905 126.181 121.223 0.088 0.000 2.352 90 L HA 0.432 4.768 4.340 -0.007 0.000 0.269 90 L C -0.011 177.006 176.870 0.244 0.000 1.034 90 L CA -0.929 53.999 54.840 0.146 0.000 0.806 90 L CB 1.089 43.205 42.059 0.096 0.000 1.244 90 L HN 0.502 nan 8.230 nan 0.000 0.447 91 H N 0.655 119.789 119.070 0.108 0.000 2.690 91 H HA 0.034 4.586 4.556 -0.007 0.000 0.314 91 H C 0.779 176.204 175.328 0.160 0.000 1.069 91 H CA 0.110 56.202 56.048 0.074 0.000 1.436 91 H CB 1.105 30.694 29.762 -0.288 0.000 1.462 91 H HN 0.495 nan 8.280 nan 0.000 0.511 92 K N 2.696 123.202 120.400 0.176 0.000 2.211 92 K HA -0.122 4.194 4.320 -0.007 0.000 0.204 92 K C 0.031 176.806 176.600 0.293 0.000 1.047 92 K CA 1.616 58.035 56.287 0.219 0.000 0.935 92 K CB 0.318 32.913 32.500 0.158 0.000 0.728 92 K HN 0.684 nan 8.250 nan 0.000 0.452 93 D N -0.046 120.644 120.400 0.484 0.000 2.491 93 D HA -0.037 4.599 4.640 -0.007 0.000 0.228 93 D C -0.684 175.737 176.300 0.202 0.000 1.183 93 D CA -0.208 53.973 54.000 0.302 0.000 0.827 93 D CB -0.094 40.868 40.800 0.270 0.000 0.989 93 D HN 0.206 nan 8.370 nan 0.000 0.494 94 Y N 2.711 123.102 120.300 0.150 0.000 2.411 94 Y HA 0.244 4.790 4.550 -0.006 0.000 0.333 94 Y C 0.220 176.167 175.900 0.079 0.000 1.186 94 Y CA -0.418 57.731 58.100 0.081 0.000 1.381 94 Y CB 0.590 39.105 38.460 0.092 0.000 1.273 94 Y HN -0.074 nan 8.280 nan 0.000 0.546 95 S N 3.848 118.965 115.700 -0.972 0.000 2.565 95 S HA 0.910 5.376 4.470 -0.007 0.000 0.269 95 S C -1.407 172.707 174.600 -0.810 0.000 1.153 95 S CA -0.579 57.193 58.200 -0.712 0.000 0.835 95 S CB 1.081 64.123 63.200 -0.264 0.000 1.122 95 S HN 1.245 nan 8.310 nan 0.000 0.462 96 A N 1.393 123.871 122.820 -0.569 0.000 2.430 96 A HA 0.802 5.119 4.320 -0.007 0.000 0.300 96 A C 0.970 178.297 177.584 -0.429 0.000 1.124 96 A CA -1.175 50.483 52.037 -0.631 0.000 0.766 96 A CB 0.465 19.115 19.000 -0.584 0.000 1.328 96 A HN 1.040 nan 8.150 nan 0.000 0.424 97 L N 0.643 121.621 121.223 -0.408 0.000 2.058 97 L HA -0.294 4.042 4.340 -0.007 0.000 0.226 97 L C 1.902 178.001 176.870 -1.285 0.000 1.089 97 L CA 1.877 56.374 54.840 -0.573 0.000 0.799 97 L CB -0.790 41.042 42.059 -0.378 0.000 0.900 97 L HN 0.834 nan 8.230 nan 0.000 0.442 98 A N -0.406 121.524 122.820 -1.484 0.000 2.498 98 A HA 0.110 4.426 4.320 -0.007 0.000 0.239 98 A C -0.191 176.482 177.584 -1.518 0.000 1.068 98 A CA 0.133 51.021 52.037 -1.916 0.000 0.766 98 A CB -0.146 18.202 19.000 -1.086 0.000 1.003 98 A HN 0.307 nan 8.150 nan 0.000 0.497 99 H N 2.256 120.525 119.070 -1.335 0.000 2.587 99 H HA 0.264 4.816 4.556 -0.006 0.000 0.325 99 H C -0.704 174.330 175.328 -0.490 0.000 1.012 99 H CA -0.406 55.248 56.048 -0.657 0.000 1.213 99 H CB 0.838 30.457 29.762 -0.237 0.000 1.431 99 H HN 0.743 nan 8.280 nan 0.000 0.492 100 H N 3.086 122.052 119.070 -0.173 0.000 2.473 100 H HA 0.060 4.612 4.556 -0.006 0.000 0.327 100 H C 0.568 175.879 175.328 -0.029 0.000 1.105 100 H CA -0.460 55.544 56.048 -0.073 0.000 1.280 100 H CB 1.071 30.749 29.762 -0.140 0.000 1.450 100 H HN 0.700 nan 8.280 nan 0.000 0.492 101 N N 1.667 120.431 118.700 0.106 0.000 2.740 101 N HA -0.196 4.540 4.740 -0.007 0.000 0.248 101 N C -0.546 174.881 175.510 -0.140 0.000 1.062 101 N CA 0.571 53.522 53.050 -0.164 0.000 0.704 101 N CB -0.958 37.251 38.487 -0.464 0.000 0.968 101 N HN 0.643 nan 8.380 nan 0.000 0.547 102 D N 1.188 121.595 120.400 0.012 0.000 2.545 102 D HA 0.385 5.021 4.640 -0.007 0.000 0.227 102 D C 0.151 176.349 176.300 -0.170 0.000 1.150 102 D CA 0.183 54.234 54.000 0.085 0.000 1.046 102 D CB -0.234 40.706 40.800 0.233 0.000 1.098 102 D HN 0.483 nan 8.370 nan 0.000 0.502 103 I N 0.709 121.103 120.570 -0.293 0.000 2.841 103 I HA 0.653 4.819 4.170 -0.007 0.000 0.298 103 I C -1.878 174.131 176.117 -0.181 0.000 1.304 103 I CA -0.581 60.515 61.300 -0.341 0.000 1.019 103 I CB 1.805 39.363 38.000 -0.737 0.000 1.282 103 I HN 0.227 nan 8.210 nan 0.000 0.432 104 A N 6.840 129.679 122.820 0.032 0.000 2.604 104 A HA 0.782 5.098 4.320 -0.007 0.000 0.295 104 A C -2.213 175.509 177.584 0.230 0.000 1.067 104 A CA -0.503 51.657 52.037 0.204 0.000 0.683 104 A CB 1.673 20.767 19.000 0.157 0.000 1.281 104 A HN 0.603 nan 8.150 nan 0.000 0.407 105 L N 1.204 122.563 121.223 0.226 0.000 2.341 105 L HA 0.610 4.946 4.340 -0.007 0.000 0.278 105 L C -1.349 175.604 176.870 0.139 0.000 1.005 105 L CA -0.653 54.306 54.840 0.198 0.000 0.818 105 L CB 1.752 43.895 42.059 0.140 0.000 1.259 105 L HN 0.592 nan 8.230 nan 0.000 0.418 106 L N 4.172 125.459 121.223 0.106 0.000 2.319 106 L HA 0.423 4.759 4.340 -0.007 0.000 0.281 106 L C -0.055 176.716 176.870 -0.164 0.000 1.005 106 L CA -0.133 54.655 54.840 -0.087 0.000 0.828 106 L CB 1.428 43.363 42.059 -0.208 0.000 1.227 106 L HN 0.404 nan 8.230 nan 0.000 0.415 107 K N 4.866 125.021 120.400 -0.408 0.000 2.258 107 K HA 0.590 4.907 4.320 -0.007 0.000 0.284 107 K C -0.484 175.804 176.600 -0.520 0.000 1.051 107 K CA -0.441 55.290 56.287 -0.928 0.000 0.923 107 K CB 0.771 32.573 32.500 -1.162 0.000 1.046 107 K HN 0.675 nan 8.250 nan 0.000 0.474 108 I N 1.158 121.423 120.570 -0.509 0.000 2.863 108 I HA 0.678 4.844 4.170 -0.007 0.000 0.311 108 I C -0.681 175.307 176.117 -0.215 0.000 1.026 108 I CA -1.115 59.992 61.300 -0.321 0.000 1.077 108 I CB 1.896 39.632 38.000 -0.440 0.000 1.262 108 I HN 0.738 nan 8.210 nan 0.000 0.461 109 R N 1.520 122.048 120.500 0.046 0.000 2.741 109 R HA 0.507 4.843 4.340 -0.007 0.000 0.276 109 R C -1.072 175.396 176.300 0.279 0.000 1.028 109 R CA -1.121 55.077 56.100 0.163 0.000 0.865 109 R CB 0.703 31.006 30.300 0.004 0.000 1.268 109 R HN 0.739 nan 8.270 nan 0.000 0.475 110 R N -0.077 120.449 120.500 0.043 0.000 2.212 110 R HA -0.235 4.101 4.340 -0.007 0.000 0.323 110 R C -0.233 176.159 176.300 0.154 0.000 0.986 110 R CA 1.326 57.469 56.100 0.072 0.000 1.031 110 R CB -0.441 29.900 30.300 0.068 0.000 0.772 110 R HN 0.630 nan 8.270 nan 0.000 0.427 111 c N -0.090 118.576 118.600 0.111 0.000 2.548 111 c HA 0.656 5.223 4.570 -0.007 0.000 0.412 111 c C 0.865 175.050 174.090 0.159 0.000 1.588 111 c CA -0.365 55.998 56.329 0.057 0.000 1.861 111 c CB 0.962 43.435 42.510 -0.063 0.000 1.983 111 c HN 0.862 nan 8.230 nan 0.000 0.497 112 A N 0.869 123.668 122.820 -0.036 0.000 2.483 112 A HA 0.373 4.689 4.320 -0.007 0.000 0.238 112 A C -0.288 177.371 177.584 0.125 0.000 1.070 112 A CA 0.377 52.477 52.037 0.104 0.000 0.770 112 A CB 0.103 19.063 19.000 -0.066 0.000 1.008 112 A HN 0.767 nan 8.150 nan 0.000 0.497 113 Q N 1.467 121.364 119.800 0.161 0.000 2.348 113 Q HA 0.379 4.715 4.340 -0.007 0.000 0.265 113 Q C -2.527 173.533 176.000 0.099 0.000 0.998 113 Q CA -1.834 54.034 55.803 0.108 0.000 0.831 113 Q CB 1.069 29.866 28.738 0.097 0.000 1.251 113 Q HN 0.462 nan 8.270 nan 0.000 0.456 114 P HA 0.005 nan 4.420 nan 0.000 0.264 114 P C -0.346 176.998 177.300 0.073 0.000 1.193 114 P CA 0.448 63.596 63.100 0.080 0.000 0.763 114 P CB 0.748 32.491 31.700 0.071 0.000 0.810 115 S N 2.013 117.758 115.700 0.075 0.000 2.998 115 S HA 0.439 4.905 4.470 -0.007 0.000 0.321 115 S C 0.807 175.442 174.600 0.058 0.000 1.171 115 S CA -0.843 57.395 58.200 0.063 0.000 0.882 115 S CB 1.402 64.642 63.200 0.066 0.000 1.301 115 S HN 0.306 nan 8.310 nan 0.000 0.629 116 R N 0.073 120.601 120.500 0.046 0.000 2.240 116 R HA 0.097 4.433 4.340 -0.007 0.000 0.203 116 R C 1.261 177.577 176.300 0.027 0.000 1.011 116 R CA 1.503 57.624 56.100 0.036 0.000 1.007 116 R CB -0.349 29.967 30.300 0.027 0.000 0.911 116 R HN 0.858 nan 8.270 nan 0.000 0.468 117 T N -2.610 111.967 114.554 0.037 0.000 3.044 117 T HA 0.356 4.702 4.350 -0.007 0.000 0.260 117 T C 0.497 175.229 174.700 0.052 0.000 1.019 117 T CA -0.297 61.821 62.100 0.031 0.000 0.921 117 T CB 0.201 69.097 68.868 0.046 0.000 1.053 117 T HN -0.019 nan 8.240 nan 0.000 0.533 118 I N 1.546 122.159 120.570 0.071 0.000 2.529 118 I HA 0.441 4.607 4.170 -0.007 0.000 0.284 118 I C -1.112 175.070 176.117 0.110 0.000 1.088 118 I CA -0.687 60.672 61.300 0.100 0.000 1.062 118 I CB 1.950 40.025 38.000 0.126 0.000 1.218 118 I HN 0.108 nan 8.210 nan 0.000 0.442 119 Q N 3.009 122.895 119.800 0.143 0.000 2.511 119 Q HA 0.511 4.847 4.340 -0.007 0.000 0.289 119 Q C -0.658 175.492 176.000 0.251 0.000 1.021 119 Q CA -1.043 54.870 55.803 0.184 0.000 0.785 119 Q CB 2.979 31.847 28.738 0.216 0.000 1.472 119 Q HN 0.682 nan 8.270 nan 0.000 0.411 120 T N -1.598 113.080 114.554 0.207 0.000 2.918 120 T HA 0.683 5.029 4.350 -0.007 0.000 0.283 120 T C -0.341 174.468 174.700 0.181 0.000 1.001 120 T CA -0.612 61.600 62.100 0.187 0.000 1.041 120 T CB 0.896 69.831 68.868 0.112 0.000 1.028 120 T HN 0.440 nan 8.240 nan 0.000 0.511 121 I N 0.730 121.349 120.570 0.081 0.000 2.562 121 I HA 0.522 4.688 4.170 -0.007 0.000 0.301 121 I C -0.110 175.942 176.117 -0.109 0.000 1.003 121 I CA -0.349 60.859 61.300 -0.154 0.000 1.127 121 I CB 2.070 39.815 38.000 -0.425 0.000 1.304 121 I HN 0.795 nan 8.210 nan 0.000 0.446 122 S N 6.329 121.942 115.700 -0.146 0.000 2.565 122 S HA 0.525 4.991 4.470 -0.007 0.000 0.274 122 S C -0.182 174.370 174.600 -0.080 0.000 1.309 122 S CA -0.532 57.616 58.200 -0.086 0.000 1.043 122 S CB 0.511 63.664 63.200 -0.078 0.000 0.939 122 S HN 0.479 nan 8.310 nan 0.000 0.504 123 L N 4.346 125.545 121.223 -0.040 0.000 2.399 123 L HA 0.438 4.774 4.340 -0.007 0.000 0.266 123 L C -1.618 175.243 176.870 -0.016 0.000 1.114 123 L CA -1.860 52.969 54.840 -0.018 0.000 0.804 123 L CB 0.585 42.645 42.059 0.002 0.000 1.146 123 L HN 0.434 nan 8.230 nan 0.000 0.451 124 P HA 0.172 nan 4.420 nan 0.000 0.279 124 P C -0.914 176.390 177.300 0.007 0.000 1.282 124 P CA -0.516 62.588 63.100 0.006 0.000 0.788 124 P CB 0.942 32.661 31.700 0.032 0.000 1.139 125 S N 0.178 115.880 115.700 0.003 0.000 2.610 125 S HA 0.293 4.759 4.470 -0.007 0.000 0.273 125 S C 0.665 175.255 174.600 -0.016 0.000 1.274 125 S CA -0.528 57.664 58.200 -0.012 0.000 1.023 125 S CB 0.041 63.233 63.200 -0.014 0.000 0.962 125 S HN 0.376 nan 8.310 nan 0.000 0.523 126 M N 3.050 122.602 119.600 -0.080 0.000 2.394 126 M HA -0.046 4.430 4.480 -0.007 0.000 0.394 126 M C -0.160 176.082 176.300 -0.096 0.000 1.611 126 M CA 1.048 56.222 55.300 -0.210 0.000 0.941 126 M CB -1.487 30.927 32.600 -0.310 0.000 2.094 126 M HN 0.831 nan 8.290 nan 0.000 0.485 127 Y N 0.417 120.691 120.300 -0.043 0.000 3.305 127 Y HA -0.316 4.230 4.550 -0.007 0.000 0.212 127 Y C 0.355 176.251 175.900 -0.007 0.000 1.248 127 Y CA -0.075 57.999 58.100 -0.043 0.000 1.359 127 Y CB -1.523 36.859 38.460 -0.130 0.000 1.407 127 Y HN 0.719 nan 8.280 nan 0.000 0.572 128 N N 1.881 120.668 118.700 0.146 0.000 2.746 128 N HA 0.210 4.946 4.740 -0.007 0.000 0.250 128 N C -1.320 174.214 175.510 0.040 0.000 1.146 128 N CA -0.395 52.693 53.050 0.063 0.000 0.828 128 N CB 0.617 39.121 38.487 0.028 0.000 1.158 128 N HN 0.135 nan 8.380 nan 0.000 0.519 129 D N 1.332 121.741 120.400 0.015 0.000 2.340 129 D HA 0.451 5.087 4.640 -0.007 0.000 0.243 129 D C -2.131 174.114 176.300 -0.092 0.000 0.988 129 D CA -1.188 52.798 54.000 -0.024 0.000 0.959 129 D CB 1.248 42.038 40.800 -0.017 0.000 1.226 129 D HN 0.295 nan 8.370 nan 0.000 0.509 130 P HA 0.069 nan 4.420 nan 0.000 0.272 130 P C -0.166 177.011 177.300 -0.205 0.000 1.240 130 P CA -0.357 62.677 63.100 -0.111 0.000 0.791 130 P CB 0.560 32.217 31.700 -0.071 0.000 0.978 131 Q N 0.735 120.435 119.800 -0.168 0.000 2.373 131 Q HA 0.184 4.520 4.340 -0.007 0.000 0.255 131 Q C -0.040 175.878 176.000 -0.137 0.000 0.980 131 Q CA 0.214 55.889 55.803 -0.213 0.000 0.882 131 Q CB 0.100 28.780 28.738 -0.097 0.000 1.249 131 Q HN 0.422 nan 8.270 nan 0.000 0.438 132 F N 0.019 119.966 119.950 -0.005 0.000 2.572 132 F HA 0.202 4.725 4.527 -0.007 0.000 0.370 132 F C 1.609 177.399 175.800 -0.017 0.000 1.103 132 F CA 1.004 58.999 58.000 -0.008 0.000 1.286 132 F CB 0.523 39.524 39.000 0.002 0.000 1.105 132 F HN 0.819 nan 8.300 nan 0.000 0.583 133 G N 1.549 110.458 108.800 0.181 0.000 2.179 133 G HA2 -0.233 3.723 3.960 -0.007 0.000 0.220 133 G HA3 -0.233 3.723 3.960 -0.007 0.000 0.220 133 G C 0.095 175.014 174.900 0.032 0.000 0.990 133 G CA -0.203 44.941 45.100 0.074 0.000 0.646 133 G HN 0.644 nan 8.290 nan 0.000 0.517 134 T N 1.812 116.387 114.554 0.034 0.000 2.913 134 T HA 0.532 4.878 4.350 -0.007 0.000 0.297 134 T C 0.563 175.253 174.700 -0.015 0.000 1.029 134 T CA 0.588 62.688 62.100 -0.001 0.000 1.104 134 T CB 1.412 70.271 68.868 -0.015 0.000 0.964 134 T HN 0.267 nan 8.240 nan 0.000 0.532 135 S N 1.269 116.953 115.700 -0.027 0.000 2.525 135 S HA 0.549 5.015 4.470 -0.007 0.000 0.278 135 S C -0.222 174.352 174.600 -0.044 0.000 1.234 135 S CA -0.789 57.388 58.200 -0.038 0.000 1.058 135 S CB 0.243 63.422 63.200 -0.034 0.000 0.983 135 S HN 0.789 nan 8.310 nan 0.000 0.495 136 c N 1.781 120.345 118.600 -0.059 0.000 3.154 136 c HA 0.720 5.286 4.570 -0.007 0.000 0.312 136 c C -0.191 173.864 174.090 -0.058 0.000 1.349 136 c CA -1.078 55.212 56.329 -0.065 0.000 1.518 136 c CB 1.470 43.918 42.510 -0.103 0.000 1.934 136 c HN 0.987 nan 8.230 nan 0.000 0.462 137 E N 1.174 121.354 120.200 -0.035 0.000 2.263 137 E HA 0.850 5.196 4.350 -0.007 0.000 0.264 137 E C -1.272 175.329 176.600 0.002 0.000 0.923 137 E CA -0.561 55.833 56.400 -0.010 0.000 0.802 137 E CB 1.718 31.437 29.700 0.032 0.000 1.228 137 E HN 0.752 nan 8.360 nan 0.000 0.417 138 I N -1.469 119.107 120.570 0.010 0.000 2.828 138 I HA 0.641 4.807 4.170 -0.007 0.000 0.302 138 I C -1.018 175.104 176.117 0.008 0.000 1.101 138 I CA -0.815 60.513 61.300 0.048 0.000 1.031 138 I CB 2.565 40.613 38.000 0.079 0.000 1.231 138 I HN 0.470 nan 8.210 nan 0.000 0.427 139 T N 2.102 116.663 114.554 0.012 0.000 2.903 139 T HA 0.887 5.233 4.350 -0.007 0.000 0.299 139 T C -0.265 174.304 174.700 -0.218 0.000 1.093 139 T CA -0.791 61.199 62.100 -0.183 0.000 1.002 139 T CB 1.960 70.650 68.868 -0.297 0.000 1.127 139 T HN 1.256 nan 8.240 nan 0.000 0.488 140 G N 0.008 108.539 108.800 -0.448 0.000 2.387 140 G HA2 0.478 4.434 3.960 -0.007 0.000 0.294 140 G HA3 0.478 4.434 3.960 -0.007 0.000 0.294 140 G C -1.362 173.265 174.900 -0.456 0.000 1.509 140 G CA -0.719 44.190 45.100 -0.319 0.000 0.806 140 G HN 0.508 nan 8.290 nan 0.000 0.546 141 F N 1.481 121.312 119.950 -0.197 0.000 2.668 141 F HA 0.406 4.929 4.527 -0.006 0.000 0.297 141 F C 1.649 177.198 175.800 -0.419 0.000 1.124 141 F CA -0.039 57.750 58.000 -0.353 0.000 1.353 141 F CB 0.731 39.312 39.000 -0.697 0.000 0.992 141 F HN 0.623 nan 8.300 nan 0.000 0.524 142 G N 0.272 108.978 108.800 -0.156 0.000 2.616 142 G HA2 0.175 4.131 3.960 -0.007 0.000 0.268 142 G HA3 0.175 4.131 3.960 -0.007 0.000 0.268 142 G C -0.058 174.859 174.900 0.028 0.000 1.213 142 G CA -0.699 44.297 45.100 -0.173 0.000 0.926 142 G HN 0.095 nan 8.290 nan 0.000 0.523 143 K N -0.216 120.285 120.400 0.168 0.000 2.518 143 K HA -0.004 4.312 4.320 -0.007 0.000 0.276 143 K C 0.883 177.535 176.600 0.086 0.000 0.974 143 K CA 0.476 56.879 56.287 0.193 0.000 0.986 143 K CB 0.885 33.505 32.500 0.200 0.000 0.901 143 K HN 0.593 nan 8.250 nan 0.000 0.497 144 E N 0.794 121.037 120.200 0.072 0.000 2.452 144 E HA -0.014 4.332 4.350 -0.007 0.000 0.197 144 E C 0.047 176.665 176.600 0.030 0.000 1.022 144 E CA 0.160 56.575 56.400 0.025 0.000 0.890 144 E CB 0.326 30.044 29.700 0.029 0.000 0.918 144 E HN 0.378 nan 8.360 nan 0.000 0.496 145 N N -0.826 117.905 118.700 0.052 0.000 2.555 145 N HA 0.058 4.794 4.740 -0.007 0.000 0.265 145 N C -0.072 175.477 175.510 0.065 0.000 1.135 145 N CA -0.101 52.978 53.050 0.050 0.000 0.925 145 N CB 1.836 40.350 38.487 0.044 0.000 1.662 145 N HN -0.264 nan 8.380 nan 0.000 0.489 146 S N 0.204 115.940 115.700 0.061 0.000 2.402 146 S HA -0.141 4.325 4.470 -0.007 0.000 0.233 146 S C 1.642 176.286 174.600 0.074 0.000 1.030 146 S CA 2.143 60.384 58.200 0.068 0.000 1.003 146 S CB -0.214 63.019 63.200 0.055 0.000 0.813 146 S HN 0.802 nan 8.310 nan 0.000 0.477 147 T N -0.601 113.995 114.554 0.070 0.000 3.148 147 T HA 0.091 4.437 4.350 -0.007 0.000 0.253 147 T C 0.139 174.907 174.700 0.114 0.000 1.134 147 T CA -0.093 62.056 62.100 0.082 0.000 1.051 147 T CB -0.136 68.773 68.868 0.068 0.000 0.959 147 T HN 0.051 nan 8.240 nan 0.000 0.525 148 D N 1.543 122.001 120.400 0.098 0.000 2.313 148 D HA 0.220 4.856 4.640 -0.007 0.000 0.247 148 D C 0.397 176.767 176.300 0.116 0.000 1.094 148 D CA -0.344 53.702 54.000 0.076 0.000 0.925 148 D CB 0.883 41.694 40.800 0.017 0.000 1.188 148 D HN 0.541 nan 8.370 nan 0.000 0.430 149 Y N -1.026 119.265 120.300 -0.015 0.000 2.527 149 Y HA 0.439 4.985 4.550 -0.007 0.000 0.247 149 Y C -0.243 175.571 175.900 -0.143 0.000 1.138 149 Y CA -0.561 57.502 58.100 -0.061 0.000 1.228 149 Y CB 0.211 38.645 38.460 -0.044 0.000 1.252 149 Y HN 0.054 nan 8.280 nan 0.000 0.531 150 L N 0.702 121.619 121.223 -0.510 0.000 2.341 150 L HA 0.471 4.807 4.340 -0.007 0.000 0.267 150 L C -1.161 175.594 176.870 -0.192 0.000 1.009 150 L CA -1.387 53.188 54.840 -0.441 0.000 0.819 150 L CB 1.584 43.344 42.059 -0.499 0.000 1.323 150 L HN -0.115 nan 8.230 nan 0.000 0.425 151 Y N 1.392 121.661 120.300 -0.052 0.000 2.352 151 Y HA 0.366 4.911 4.550 -0.007 0.000 0.326 151 Y C -1.778 174.122 175.900 0.000 0.000 1.166 151 Y CA -3.065 55.029 58.100 -0.010 0.000 1.182 151 Y CB 0.035 38.485 38.460 -0.016 0.000 1.216 151 Y HN 0.312 nan 8.280 nan 0.000 0.474 152 P HA -0.022 nan 4.420 nan 0.000 0.268 152 P C 0.155 177.577 177.300 0.203 0.000 1.208 152 P CA 0.023 63.253 63.100 0.216 0.000 0.777 152 P CB 1.333 33.211 31.700 0.295 0.000 0.875 153 E N 0.738 121.017 120.200 0.133 0.000 2.216 153 E HA -0.107 4.239 4.350 -0.007 0.000 0.192 153 E C 0.691 177.393 176.600 0.170 0.000 0.988 153 E CA 1.053 57.499 56.400 0.075 0.000 0.834 153 E CB 0.019 29.718 29.700 -0.001 0.000 0.772 153 E HN 0.450 nan 8.360 nan 0.000 0.479 154 Q N 0.081 120.013 119.800 0.219 0.000 2.282 154 Q HA 0.372 4.708 4.340 -0.007 0.000 0.260 154 Q C -0.967 175.214 176.000 0.301 0.000 0.964 154 Q CA -0.844 55.111 55.803 0.254 0.000 0.880 154 Q CB 1.121 29.874 28.738 0.025 0.000 1.286 154 Q HN 0.198 nan 8.270 nan 0.000 0.445 155 L N 2.970 124.215 121.223 0.035 0.000 2.516 155 L HA 0.131 4.467 4.340 -0.007 0.000 0.288 155 L C -0.889 175.819 176.870 -0.271 0.000 1.246 155 L CA 1.314 55.796 54.840 -0.598 0.000 0.844 155 L CB 0.268 41.883 42.059 -0.739 0.000 1.106 155 L HN 0.737 nan 8.230 nan 0.000 0.509 156 K N 3.790 123.933 120.400 -0.428 0.000 2.509 156 K HA 0.750 5.066 4.320 -0.007 0.000 0.266 156 K C -1.267 175.136 176.600 -0.328 0.000 0.987 156 K CA -0.839 55.240 56.287 -0.346 0.000 0.868 156 K CB 2.253 34.508 32.500 -0.407 0.000 1.421 156 K HN 0.674 nan 8.250 nan 0.000 0.444 157 M N -1.762 117.687 119.600 -0.252 0.000 2.644 157 M HA 0.628 5.104 4.480 -0.007 0.000 0.273 157 M C -0.894 175.323 176.300 -0.138 0.000 1.253 157 M CA -0.497 54.697 55.300 -0.177 0.000 0.852 157 M CB 2.379 34.894 32.600 -0.143 0.000 1.708 157 M HN 0.486 nan 8.290 nan 0.000 0.471 158 T N -0.010 114.490 114.554 -0.091 0.000 2.739 158 T HA 0.765 5.111 4.350 -0.007 0.000 0.303 158 T C -1.963 172.707 174.700 -0.050 0.000 1.389 158 T CA -0.571 61.485 62.100 -0.073 0.000 1.001 158 T CB 1.826 70.650 68.868 -0.073 0.000 1.436 158 T HN 0.759 nan 8.240 nan 0.000 0.500 159 V N 2.690 122.574 119.914 -0.050 0.000 2.555 159 V HA 0.842 4.958 4.120 -0.007 0.000 0.302 159 V C 0.023 176.081 176.094 -0.059 0.000 1.038 159 V CA -0.505 61.766 62.300 -0.049 0.000 0.887 159 V CB 1.331 33.128 31.823 -0.044 0.000 0.991 159 V HN 0.883 nan 8.190 nan 0.000 0.434 160 V N 1.604 121.478 119.914 -0.067 0.000 3.160 160 V HA 0.726 4.842 4.120 -0.007 0.000 0.310 160 V C -0.831 175.212 176.094 -0.085 0.000 1.181 160 V CA -1.124 61.128 62.300 -0.081 0.000 1.047 160 V CB 2.318 34.102 31.823 -0.065 0.000 1.068 160 V HN 0.748 nan 8.190 nan 0.000 0.441 161 K N 1.252 121.595 120.400 -0.094 0.000 2.207 161 K HA 0.630 4.947 4.320 -0.007 0.000 0.255 161 K C -1.504 175.072 176.600 -0.041 0.000 0.941 161 K CA -0.896 55.350 56.287 -0.068 0.000 0.825 161 K CB 2.083 34.536 32.500 -0.079 0.000 1.119 161 K HN 0.478 nan 8.250 nan 0.000 0.430 162 L N 3.450 124.680 121.223 0.011 0.000 2.367 162 L HA 0.264 4.600 4.340 -0.007 0.000 0.275 162 L C -0.052 176.875 176.870 0.096 0.000 1.129 162 L CA 0.359 55.250 54.840 0.086 0.000 0.839 162 L CB 0.230 42.397 42.059 0.180 0.000 1.133 162 L HN 0.465 nan 8.230 nan 0.000 0.453 163 I N 2.484 123.059 120.570 0.008 0.000 2.392 163 I HA 0.258 4.425 4.170 -0.007 0.000 0.295 163 I C 0.543 176.331 176.117 -0.548 0.000 0.985 163 I CA -0.586 60.630 61.300 -0.140 0.000 1.221 163 I CB 1.745 39.721 38.000 -0.040 0.000 1.366 163 I HN 0.732 nan 8.210 nan 0.000 0.467 164 S N 4.613 119.798 115.700 -0.858 0.000 2.569 164 S HA -0.060 4.406 4.470 -0.007 0.000 0.274 164 S C 1.204 175.326 174.600 -0.797 0.000 1.353 164 S CA -0.059 57.179 58.200 -1.603 0.000 1.023 164 S CB 0.524 63.272 63.200 -0.754 0.000 0.876 164 S HN 0.766 nan 8.310 nan 0.000 0.540 165 H N 2.095 120.752 119.070 -0.688 0.000 2.423 165 H HA -0.045 4.507 4.556 -0.007 0.000 0.297 165 H C 2.246 177.472 175.328 -0.170 0.000 1.075 165 H CA 1.751 57.659 56.048 -0.234 0.000 1.342 165 H CB -0.020 29.716 29.762 -0.043 0.000 1.395 165 H HN 0.801 nan 8.280 nan 0.000 0.530 166 R N 0.758 121.167 120.500 -0.151 0.000 2.075 166 R HA -0.118 4.218 4.340 -0.007 0.000 0.232 166 R C 2.384 178.532 176.300 -0.253 0.000 1.126 166 R CA 1.588 57.599 56.100 -0.147 0.000 0.963 166 R CB -0.082 30.174 30.300 -0.074 0.000 0.858 166 R HN 0.423 nan 8.270 nan 0.000 0.435 167 E N -0.331 119.682 120.200 -0.311 0.000 2.072 167 E HA -0.214 4.132 4.350 -0.007 0.000 0.191 167 E C 1.779 177.990 176.600 -0.649 0.000 0.985 167 E CA 1.237 57.370 56.400 -0.445 0.000 0.801 167 E CB -0.137 29.347 29.700 -0.360 0.000 0.750 167 E HN 0.394 nan 8.360 nan 0.000 0.452 168 c N 0.993 119.364 118.600 -0.381 0.000 2.437 168 c HA -0.015 4.551 4.570 -0.007 0.000 0.283 168 c C 1.816 175.840 174.090 -0.111 0.000 1.424 168 c CA 0.357 56.600 56.329 -0.144 0.000 1.782 168 c CB -0.933 41.566 42.510 -0.017 0.000 1.833 168 c HN 0.404 nan 8.230 nan 0.000 0.532 169 Q N -0.152 119.497 119.800 -0.251 0.000 3.207 169 Q HA 0.067 4.403 4.340 -0.007 0.000 0.335 169 Q C 0.716 176.648 176.000 -0.114 0.000 1.374 169 Q CA -0.172 55.527 55.803 -0.173 0.000 1.023 169 Q CB -0.479 28.099 28.738 -0.267 0.000 1.576 169 Q HN 0.640 nan 8.270 nan 0.000 0.515 170 H N -0.367 118.751 119.070 0.080 0.000 3.212 170 H HA -0.318 4.234 4.556 -0.007 0.000 0.320 170 H C -0.083 175.251 175.328 0.010 0.000 0.904 170 H CA 1.811 57.887 56.048 0.047 0.000 1.212 170 H CB -0.414 29.375 29.762 0.044 0.000 1.384 170 H HN 0.562 nan 8.280 nan 0.000 0.346 171 Y N -1.579 118.664 120.300 -0.095 0.000 2.732 171 Y HA 0.055 4.602 4.550 -0.006 0.000 0.208 171 Y C 1.722 177.394 175.900 -0.379 0.000 0.957 171 Y CA 0.603 58.516 58.100 -0.311 0.000 1.169 171 Y CB -0.493 37.824 38.460 -0.239 0.000 1.045 171 Y HN -0.073 nan 8.280 nan 0.000 0.467 172 Y N -0.538 119.907 120.300 0.242 0.000 2.432 172 Y HA 0.399 4.945 4.550 -0.007 0.000 0.252 172 Y C 1.261 177.235 175.900 0.123 0.000 1.097 172 Y CA -0.150 58.060 58.100 0.184 0.000 1.250 172 Y CB 0.276 38.879 38.460 0.238 0.000 1.245 172 Y HN 0.491 nan 8.280 nan 0.000 0.522 173 G N 0.560 109.477 108.800 0.195 0.000 2.547 173 G HA2 -0.324 3.632 3.960 -0.007 0.000 0.271 173 G HA3 -0.324 3.632 3.960 -0.007 0.000 0.271 173 G C 1.036 175.999 174.900 0.106 0.000 1.209 173 G CA 0.400 45.562 45.100 0.104 0.000 0.959 173 G HN 0.198 nan 8.290 nan 0.000 0.563 174 S N 1.344 117.097 115.700 0.089 0.000 2.650 174 S HA 0.136 4.602 4.470 -0.007 0.000 0.219 174 S C 1.719 176.395 174.600 0.127 0.000 0.960 174 S CA 1.088 59.345 58.200 0.094 0.000 0.925 174 S CB 0.146 63.386 63.200 0.067 0.000 0.775 174 S HN 0.513 nan 8.310 nan 0.000 0.525 175 E N 1.432 121.726 120.200 0.156 0.000 2.150 175 E HA -0.052 4.294 4.350 -0.007 0.000 0.193 175 E C 1.092 177.827 176.600 0.224 0.000 0.985 175 E CA 0.611 57.093 56.400 0.137 0.000 0.814 175 E CB -0.338 29.431 29.700 0.116 0.000 0.752 175 E HN 0.532 nan 8.360 nan 0.000 0.466 176 V N 0.896 120.983 119.914 0.288 0.000 2.498 176 V HA 0.376 4.492 4.120 -0.007 0.000 0.279 176 V C 0.364 176.648 176.094 0.317 0.000 1.048 176 V CA -0.471 62.016 62.300 0.311 0.000 0.967 176 V CB 1.029 32.988 31.823 0.227 0.000 0.988 176 V HN 0.098 nan 8.190 nan 0.000 0.473 177 T N 0.751 115.519 114.554 0.356 0.000 2.870 177 T HA 0.424 4.770 4.350 -0.007 0.000 0.277 177 T C 1.161 176.030 174.700 0.281 0.000 1.000 177 T CA 0.159 62.469 62.100 0.349 0.000 0.982 177 T CB 1.273 70.283 68.868 0.237 0.000 1.249 177 T HN 1.051 nan 8.240 nan 0.000 0.589 178 T N -2.148 112.418 114.554 0.020 0.000 3.118 178 T HA 0.138 4.484 4.350 -0.007 0.000 0.260 178 T C 1.202 175.828 174.700 -0.123 0.000 1.139 178 T CA 0.350 62.346 62.100 -0.173 0.000 1.085 178 T CB -0.396 68.349 68.868 -0.205 0.000 0.934 178 T HN 0.637 nan 8.240 nan 0.000 0.518 179 K N 0.419 120.823 120.400 0.006 0.000 2.458 179 K HA 0.337 4.653 4.320 -0.007 0.000 0.194 179 K C 0.135 176.808 176.600 0.121 0.000 1.024 179 K CA 0.151 56.447 56.287 0.016 0.000 1.108 179 K CB 0.012 32.587 32.500 0.125 0.000 0.846 179 K HN 0.487 nan 8.250 nan 0.000 0.518 180 M N 0.591 120.262 119.600 0.118 0.000 2.658 180 M HA 0.450 4.926 4.480 -0.007 0.000 0.295 180 M C -0.999 175.389 176.300 0.147 0.000 1.248 180 M CA -0.837 54.558 55.300 0.159 0.000 0.843 180 M CB 2.272 34.991 32.600 0.197 0.000 1.749 180 M HN -0.186 nan 8.290 nan 0.000 0.464 181 L N 0.808 122.126 121.223 0.158 0.000 2.410 181 L HA 0.593 4.930 4.340 -0.007 0.000 0.270 181 L C -1.302 175.684 176.870 0.192 0.000 0.983 181 L CA -0.761 54.187 54.840 0.180 0.000 0.822 181 L CB 2.239 44.397 42.059 0.166 0.000 1.285 181 L HN 0.790 nan 8.230 nan 0.000 0.409 182 c N 2.424 121.111 118.600 0.145 0.000 2.364 182 c HA 0.957 5.523 4.570 -0.007 0.000 0.356 182 c C 0.424 174.598 174.090 0.140 0.000 1.201 182 c CA -0.452 55.967 56.329 0.150 0.000 2.227 182 c CB 0.948 43.533 42.510 0.125 0.000 2.387 182 c HN 0.903 nan 8.230 nan 0.000 0.546 183 A N 1.054 123.983 122.820 0.181 0.000 2.594 183 A HA 0.957 5.273 4.320 -0.007 0.000 0.296 183 A C -0.580 177.057 177.584 0.088 0.000 1.061 183 A CA 0.366 52.449 52.037 0.077 0.000 0.689 183 A CB 1.057 20.020 19.000 -0.062 0.000 1.280 183 A HN 1.897 nan 8.150 nan 0.000 0.406 184 A N -0.004 122.791 122.820 -0.042 0.000 5.810 184 A HA 0.605 4.921 4.320 -0.007 0.000 0.151 184 A C 0.414 177.846 177.584 -0.253 0.000 0.903 184 A CA 0.529 52.494 52.037 -0.121 0.000 1.207 184 A CB -0.768 18.114 19.000 -0.197 0.000 2.339 184 A HN 1.180 nan 8.150 nan 0.000 1.102 185 Q N -1.477 118.129 119.800 -0.323 0.000 2.045 185 Q HA -0.353 3.983 4.340 -0.007 0.000 0.199 185 Q C -0.474 175.538 176.000 0.021 0.000 0.862 185 Q CA 2.178 57.911 55.803 -0.117 0.000 1.297 185 Q CB -1.043 27.671 28.738 -0.040 0.000 2.032 185 Q HN 0.755 nan 8.270 nan 0.000 0.582 186 W N -2.348 118.935 121.300 -0.027 0.000 4.141 186 W HA -0.303 4.353 4.660 -0.007 0.000 0.336 186 W C 1.108 177.609 176.519 -0.030 0.000 1.258 186 W CA 0.721 58.044 57.345 -0.037 0.000 0.747 186 W CB -1.351 28.076 29.460 -0.055 0.000 2.338 186 W HN 0.111 nan 8.180 nan 0.000 1.410 187 K N -1.029 119.426 120.400 0.093 0.000 2.168 187 K HA 0.128 4.444 4.320 -0.007 0.000 0.201 187 K C 1.192 177.813 176.600 0.035 0.000 1.049 187 K CA 1.232 57.554 56.287 0.059 0.000 0.974 187 K CB 0.049 32.561 32.500 0.020 0.000 0.792 187 K HN 0.093 nan 8.250 nan 0.000 0.463 188 T N 0.609 115.168 114.554 0.008 0.000 2.918 188 T HA 0.412 4.758 4.350 -0.007 0.000 0.286 188 T C -1.571 173.139 174.700 0.016 0.000 1.026 188 T CA -0.502 61.596 62.100 -0.004 0.000 1.031 188 T CB 1.350 70.197 68.868 -0.035 0.000 1.046 188 T HN 0.083 nan 8.240 nan 0.000 0.479 189 D N 0.323 120.737 120.400 0.022 0.000 2.755 189 D HA 0.316 4.952 4.640 -0.007 0.000 0.277 189 D C -0.829 175.498 176.300 0.045 0.000 1.261 189 D CA -0.300 53.731 54.000 0.052 0.000 0.759 189 D CB 1.335 42.187 40.800 0.086 0.000 1.279 189 D HN 0.605 nan 8.370 nan 0.000 0.420 190 S N -0.201 115.542 115.700 0.071 0.000 2.632 190 S HA 0.742 5.208 4.470 -0.007 0.000 0.267 190 S C 0.109 174.730 174.600 0.035 0.000 1.276 190 S CA -0.480 57.753 58.200 0.054 0.000 0.998 190 S CB 1.415 64.670 63.200 0.091 0.000 0.953 190 S HN 0.708 nan 8.310 nan 0.000 0.547 191 c N 0.178 118.797 118.600 0.031 0.000 3.311 191 c HA 0.499 5.065 4.570 -0.007 0.000 0.366 191 c C -0.703 173.423 174.090 0.059 0.000 1.694 191 c CA -0.575 55.782 56.329 0.046 0.000 1.244 191 c CB 1.130 43.675 42.510 0.059 0.000 2.038 191 c HN 1.065 nan 8.230 nan 0.000 0.436 192 Q N 0.395 120.252 119.800 0.095 0.000 2.286 192 Q HA 0.377 4.714 4.340 -0.007 0.000 0.290 192 Q C 1.021 177.113 176.000 0.153 0.000 1.049 192 Q CA 1.739 57.624 55.803 0.136 0.000 0.923 192 Q CB 0.218 29.061 28.738 0.175 0.000 1.183 192 Q HN 1.585 nan 8.270 nan 0.000 0.383 193 G N 3.929 112.790 108.800 0.102 0.000 2.232 193 G HA2 -0.202 3.754 3.960 -0.007 0.000 0.226 193 G HA3 -0.202 3.754 3.960 -0.007 0.000 0.226 193 G C 0.354 175.243 174.900 -0.019 0.000 0.996 193 G CA 0.212 45.262 45.100 -0.083 0.000 0.626 193 G HN 0.746 nan 8.290 nan 0.000 0.509 194 D N 1.120 121.536 120.400 0.026 0.000 2.349 194 D HA 0.192 4.828 4.640 -0.007 0.000 0.215 194 D C 1.318 177.668 176.300 0.084 0.000 1.016 194 D CA 0.661 54.704 54.000 0.072 0.000 0.870 194 D CB 0.157 40.987 40.800 0.049 0.000 0.917 194 D HN 0.365 nan 8.370 nan 0.000 0.524 195 S N -0.383 115.342 115.700 0.041 0.000 2.561 195 S HA 0.241 4.707 4.470 -0.007 0.000 0.294 195 S C 1.618 176.179 174.600 -0.065 0.000 1.294 195 S CA 0.866 59.064 58.200 -0.003 0.000 1.055 195 S CB 0.866 64.061 63.200 -0.009 0.000 0.819 195 S HN 0.486 nan 8.310 nan 0.000 0.503 196 G N 2.069 110.828 108.800 -0.068 0.000 2.267 196 G HA2 -0.216 3.740 3.960 -0.007 0.000 0.257 196 G HA3 -0.216 3.740 3.960 -0.007 0.000 0.257 196 G C 0.489 175.415 174.900 0.042 0.000 0.998 196 G CA 0.089 45.149 45.100 -0.065 0.000 0.620 196 G HN 1.172 nan 8.290 nan 0.000 0.529 197 G N 1.139 110.013 108.800 0.123 0.000 2.699 197 G HA2 0.510 4.466 3.960 -0.007 0.000 0.246 197 G HA3 0.510 4.466 3.960 -0.007 0.000 0.246 197 G C -1.790 173.254 174.900 0.241 0.000 1.219 197 G CA 0.057 45.307 45.100 0.250 0.000 0.866 197 G HN 0.432 nan 8.290 nan 0.000 0.572 198 P HA 0.265 nan 4.420 nan 0.000 0.288 198 P C -0.950 176.453 177.300 0.172 0.000 1.267 198 P CA -0.595 62.643 63.100 0.230 0.000 0.815 198 P CB 1.923 33.801 31.700 0.297 0.000 0.989 199 L N 4.786 126.052 121.223 0.072 0.000 2.313 199 L HA 0.333 4.669 4.340 -0.007 0.000 0.273 199 L C -1.047 175.777 176.870 -0.076 0.000 1.028 199 L CA -0.600 54.193 54.840 -0.079 0.000 0.871 199 L CB 0.752 42.621 42.059 -0.316 0.000 1.242 199 L HN 0.024 nan 8.230 nan 0.000 0.434 200 V N 4.316 124.202 119.914 -0.048 0.000 2.407 200 V HA 0.477 4.593 4.120 -0.007 0.000 0.278 200 V C -0.099 175.945 176.094 -0.082 0.000 1.037 200 V CA -0.329 61.917 62.300 -0.089 0.000 0.900 200 V CB 1.143 32.915 31.823 -0.085 0.000 0.983 200 V HN 0.879 nan 8.190 nan 0.000 0.459 201 c N 2.797 121.339 118.600 -0.097 0.000 2.634 201 c HA 0.580 5.146 4.570 -0.007 0.000 0.313 201 c C 0.599 174.645 174.090 -0.074 0.000 1.198 201 c CA -0.784 55.500 56.329 -0.075 0.000 1.605 201 c CB 1.743 44.211 42.510 -0.070 0.000 2.196 201 c HN 0.801 nan 8.230 nan 0.000 0.486 202 S N 2.064 117.733 115.700 -0.053 0.000 2.400 202 S HA 0.486 4.953 4.470 -0.007 0.000 0.295 202 S C -0.706 173.868 174.600 -0.043 0.000 1.113 202 S CA -0.281 57.892 58.200 -0.046 0.000 1.064 202 S CB -0.303 62.881 63.200 -0.027 0.000 0.990 202 S HN 0.626 nan 8.310 nan 0.000 0.502 203 L N 5.465 126.660 121.223 -0.047 0.000 2.280 203 L HA 0.392 4.728 4.340 -0.007 0.000 0.287 203 L C 0.079 176.928 176.870 -0.033 0.000 1.023 203 L CA -0.424 54.391 54.840 -0.041 0.000 0.819 203 L CB 0.852 42.886 42.059 -0.043 0.000 1.212 203 L HN 0.836 nan 8.230 nan 0.000 0.420 204 Q N 3.348 123.131 119.800 -0.028 0.000 2.431 204 Q HA -0.214 4.123 4.340 -0.007 0.000 0.344 204 Q C 0.726 176.714 176.000 -0.020 0.000 1.384 204 Q CA 0.771 56.561 55.803 -0.022 0.000 0.984 204 Q CB -1.442 27.284 28.738 -0.021 0.000 1.204 204 Q HN 1.056 nan 8.270 nan 0.000 0.392 205 G N 0.643 109.432 108.800 -0.018 0.000 2.363 205 G HA2 -0.283 3.673 3.960 -0.007 0.000 0.286 205 G HA3 -0.283 3.673 3.960 -0.007 0.000 0.286 205 G C -0.221 174.669 174.900 -0.017 0.000 0.975 205 G CA 0.761 45.853 45.100 -0.013 0.000 1.309 205 G HN 0.614 nan 8.290 nan 0.000 0.491 206 R N 0.748 121.232 120.500 -0.026 0.000 3.971 206 R HA 0.240 4.576 4.340 -0.007 0.000 0.243 206 R C -0.107 176.153 176.300 -0.067 0.000 1.054 206 R CA -1.050 55.028 56.100 -0.038 0.000 1.243 206 R CB 0.242 30.520 30.300 -0.036 0.000 1.244 206 R HN 0.188 nan 8.270 nan 0.000 0.547 207 M N 3.541 123.084 119.600 -0.095 0.000 2.251 207 M HA 0.197 4.673 4.480 -0.007 0.000 0.346 207 M C -0.463 175.701 176.300 -0.227 0.000 1.499 207 M CA 0.530 55.722 55.300 -0.180 0.000 1.128 207 M CB 0.483 32.919 32.600 -0.274 0.000 1.809 207 M HN 0.570 nan 8.290 nan 0.000 0.464 208 T N 3.900 118.336 114.554 -0.196 0.000 2.841 208 T HA 0.439 4.785 4.350 -0.007 0.000 0.283 208 T C 0.081 174.672 174.700 -0.181 0.000 1.000 208 T CA -0.727 61.273 62.100 -0.167 0.000 0.977 208 T CB 2.064 70.876 68.868 -0.094 0.000 0.979 208 T HN 0.592 nan 8.240 nan 0.000 0.446 209 L N 3.515 124.639 121.223 -0.165 0.000 2.454 209 L HA 0.154 4.490 4.340 -0.007 0.000 0.284 209 L C 0.963 177.806 176.870 -0.046 0.000 1.139 209 L CA 0.267 55.034 54.840 -0.121 0.000 0.911 209 L CB 0.089 42.097 42.059 -0.085 0.000 1.262 209 L HN 0.814 nan 8.230 nan 0.000 0.453 210 T N 2.658 117.182 114.554 -0.049 0.000 2.937 210 T HA 0.158 4.505 4.350 -0.007 0.000 0.260 210 T C 0.659 175.372 174.700 0.022 0.000 1.051 210 T CA 0.780 62.870 62.100 -0.016 0.000 1.141 210 T CB 0.326 69.165 68.868 -0.048 0.000 0.879 210 T HN 0.736 nan 8.240 nan 0.000 0.459 211 G N -0.180 108.629 108.800 0.015 0.000 2.682 211 G HA2 0.668 4.624 3.960 -0.007 0.000 0.290 211 G HA3 0.668 4.624 3.960 -0.007 0.000 0.290 211 G C -1.894 173.095 174.900 0.149 0.000 1.425 211 G CA -0.809 44.346 45.100 0.090 0.000 0.807 211 G HN 0.238 nan 8.290 nan 0.000 0.482 212 I N 0.601 121.302 120.570 0.218 0.000 2.465 212 I HA 0.280 4.446 4.170 -0.007 0.000 0.291 212 I C -0.019 176.241 176.117 0.239 0.000 1.014 212 I CA -1.086 60.331 61.300 0.194 0.000 1.093 212 I CB 2.309 40.353 38.000 0.073 0.000 1.267 212 I HN 0.129 nan 8.210 nan 0.000 0.431 213 V N 5.237 125.280 119.914 0.216 0.000 2.458 213 V HA -0.030 4.086 4.120 -0.007 0.000 0.287 213 V C 0.838 176.879 176.094 -0.090 0.000 1.009 213 V CA 0.788 63.059 62.300 -0.048 0.000 1.091 213 V CB 0.690 32.536 31.823 0.040 0.000 0.960 213 V HN 0.979 nan 8.190 nan 0.000 0.476 214 S N 5.303 120.872 115.700 -0.218 0.000 3.142 214 S HA 0.337 4.803 4.470 -0.007 0.000 0.223 214 S C 0.034 174.611 174.600 -0.038 0.000 0.939 214 S CA -0.094 58.096 58.200 -0.017 0.000 0.826 214 S CB 0.526 63.788 63.200 0.103 0.000 0.823 214 S HN 0.849 nan 8.310 nan 0.000 0.612 215 W N 0.246 121.366 121.300 -0.300 0.000 3.003 215 W HA 0.694 5.350 4.660 -0.007 0.000 0.362 215 W C -0.515 175.876 176.519 -0.214 0.000 1.213 215 W CA -0.633 56.553 57.345 -0.266 0.000 1.157 215 W CB 0.440 29.794 29.460 -0.176 0.000 1.493 215 W HN 0.643 nan 8.180 nan 0.000 0.589 216 G N 1.236 110.128 108.800 0.153 0.000 2.404 216 G HA2 0.383 4.339 3.960 -0.007 0.000 0.298 216 G HA3 0.383 4.339 3.960 -0.007 0.000 0.298 216 G C -1.973 173.066 174.900 0.232 0.000 1.577 216 G CA -1.150 43.986 45.100 0.060 0.000 0.847 216 G HN 0.653 nan 8.290 nan 0.000 0.598 220 c N 0.113 118.746 118.600 0.056 0.000 2.505 220 c HA 0.732 5.298 4.570 -0.007 0.000 0.342 220 c C 0.884 175.012 174.090 0.064 0.000 1.121 220 c CA 0.605 56.971 56.329 0.062 0.000 1.306 220 c CB 0.048 42.593 42.510 0.058 0.000 1.897 220 c HN 2.482 nan 8.230 nan 0.000 0.446 221 A N 3.373 126.249 122.820 0.094 0.000 2.869 221 A HA -0.160 4.157 4.320 -0.007 0.000 0.280 221 A C 0.409 178.052 177.584 0.099 0.000 1.458 221 A CA 1.281 53.397 52.037 0.132 0.000 0.776 221 A CB -1.970 17.089 19.000 0.098 0.000 1.028 221 A HN 0.830 nan 8.150 nan 0.000 0.547 222 L N -1.038 120.200 121.223 0.025 0.000 2.497 222 L HA 0.183 4.519 4.340 -0.007 0.000 0.192 222 L C 1.568 178.204 176.870 -0.390 0.000 1.323 222 L CA 0.146 54.911 54.840 -0.124 0.000 2.901 222 L CB -0.529 41.454 42.059 -0.126 0.000 2.761 222 L HN 0.453 nan 8.230 nan 0.000 1.096 223 D N 0.901 119.892 120.400 -2.348 0.000 3.171 223 D HA -0.193 4.443 4.640 -0.007 0.000 0.198 223 D C -0.048 175.504 176.300 -1.248 0.000 1.181 223 D CA 1.221 54.218 54.000 -1.672 0.000 0.695 223 D CB -0.625 39.501 40.800 -1.123 0.000 1.020 223 D HN 0.193 nan 8.370 nan 0.000 0.396 224 K N 0.163 120.054 120.400 -0.849 0.000 2.679 224 K HA 0.312 4.628 4.320 -0.007 0.000 0.188 224 K C -2.469 174.131 176.600 0.000 0.000 1.055 224 K CA -1.665 54.355 56.287 -0.446 0.000 1.006 224 K CB 1.529 33.890 32.500 -0.232 0.000 1.317 224 K HN 0.039 nan 8.250 nan 0.000 0.584 225 P HA 0.034 nan 4.420 nan 0.000 0.271 225 P C 0.499 177.932 177.300 0.222 0.000 1.244 225 P CA -0.205 63.075 63.100 0.300 0.000 0.793 225 P CB 0.662 32.537 31.700 0.292 0.000 0.984 226 G N -0.325 108.562 108.800 0.144 0.000 2.444 226 G HA2 0.475 4.431 3.960 -0.007 0.000 0.268 226 G HA3 0.475 4.431 3.960 -0.007 0.000 0.268 226 G C -0.977 173.798 174.900 -0.208 0.000 1.203 226 G CA -0.332 44.725 45.100 -0.072 0.000 0.835 226 G HN 0.336 nan 8.290 nan 0.000 0.543 227 V N 1.737 121.224 119.914 -0.711 0.000 2.495 227 V HA 0.481 4.597 4.120 -0.007 0.000 0.298 227 V C -1.070 174.569 176.094 -0.759 0.000 1.031 227 V CA -0.687 61.163 62.300 -0.749 0.000 0.871 227 V CB 1.106 31.960 31.823 -1.614 0.000 0.988 227 V HN 0.634 nan 8.190 nan 0.000 0.432 228 Y N 0.637 120.825 120.300 -0.187 0.000 2.485 228 Y HA 0.495 5.041 4.550 -0.007 0.000 0.345 228 Y C 0.772 176.673 175.900 0.003 0.000 0.998 228 Y CA -1.004 57.056 58.100 -0.066 0.000 1.059 228 Y CB 1.707 40.152 38.460 -0.025 0.000 1.234 228 Y HN 0.519 nan 8.280 nan 0.000 0.461 229 T N 3.015 117.665 114.554 0.159 0.000 2.853 229 T HA 0.095 4.441 4.350 -0.007 0.000 0.298 229 T C 0.339 175.147 174.700 0.180 0.000 0.978 229 T CA -0.345 61.833 62.100 0.131 0.000 1.152 229 T CB -0.034 68.816 68.868 -0.031 0.000 0.914 229 T HN 0.409 nan 8.240 nan 0.000 0.539 230 R N 3.967 124.609 120.500 0.237 0.000 2.351 230 R HA 0.159 4.495 4.340 -0.007 0.000 0.321 230 R C 1.110 177.618 176.300 0.346 0.000 1.182 230 R CA -0.274 55.943 56.100 0.194 0.000 1.011 230 R CB -0.284 30.011 30.300 -0.008 0.000 1.048 230 R HN 0.532 nan 8.270 nan 0.000 0.490 231 V N 2.555 122.627 119.914 0.263 0.000 2.380 231 V HA -0.321 3.795 4.120 -0.007 0.000 0.251 231 V C 2.254 178.554 176.094 0.344 0.000 1.063 231 V CA 2.300 64.775 62.300 0.292 0.000 1.055 231 V CB -0.487 31.433 31.823 0.161 0.000 0.657 231 V HN 0.887 nan 8.190 nan 0.000 0.455 232 S N -0.549 115.334 115.700 0.305 0.000 2.440 232 S HA -0.243 4.223 4.470 -0.007 0.000 0.238 232 S C 1.545 176.387 174.600 0.403 0.000 1.010 232 S CA 1.494 59.887 58.200 0.321 0.000 0.972 232 S CB -0.777 62.632 63.200 0.348 0.000 0.774 232 S HN 0.812 nan 8.310 nan 0.000 0.501 233 H N -1.022 118.176 119.070 0.213 0.000 2.524 233 H HA 0.295 4.847 4.556 -0.006 0.000 0.280 233 H C -0.209 174.969 175.328 -0.250 0.000 1.018 233 H CA 0.005 56.099 56.048 0.077 0.000 1.165 233 H CB 0.041 29.803 29.762 -0.000 0.000 1.411 233 H HN 0.488 nan 8.280 nan 0.000 0.569 234 F N -0.443 119.652 119.950 0.242 0.000 2.781 234 F HA 0.136 4.659 4.527 -0.006 0.000 0.322 234 F C 1.573 177.520 175.800 0.244 0.000 1.108 234 F CA -0.101 58.041 58.000 0.238 0.000 1.179 234 F CB 0.414 39.532 39.000 0.197 0.000 1.072 234 F HN 0.032 nan 8.300 nan 0.000 0.545 235 L N 0.883 122.257 121.223 0.252 0.000 2.043 235 L HA -0.191 4.145 4.340 -0.007 0.000 0.212 235 L C -0.495 176.449 176.870 0.123 0.000 1.075 235 L CA 1.787 56.715 54.840 0.146 0.000 0.752 235 L CB -1.689 40.385 42.059 0.026 0.000 0.891 235 L HN 0.096 nan 8.230 nan 0.000 0.432 236 P HA -0.208 nan 4.420 nan 0.000 0.215 236 P C 1.249 178.641 177.300 0.153 0.000 1.157 236 P CA 1.231 64.378 63.100 0.079 0.000 0.863 236 P CB -0.122 31.611 31.700 0.055 0.000 0.787 237 W N 0.435 121.811 121.300 0.126 0.000 2.358 237 W HA -0.142 4.513 4.660 -0.007 0.000 0.303 237 W C 1.909 178.547 176.519 0.199 0.000 1.208 237 W CA 1.374 58.850 57.345 0.218 0.000 1.274 237 W CB -0.708 28.991 29.460 0.398 0.000 1.138 237 W HN -0.204 nan 8.180 nan 0.000 0.515 238 I N 0.248 121.027 120.570 0.348 0.000 2.179 238 I HA -0.300 3.866 4.170 -0.007 0.000 0.242 238 I C 2.688 178.692 176.117 -0.188 0.000 1.088 238 I CA 1.490 62.826 61.300 0.061 0.000 1.357 238 I CB -0.715 37.384 38.000 0.165 0.000 1.051 238 I HN -0.071 nan 8.210 nan 0.000 0.409 239 R N 0.714 121.145 120.500 -0.116 0.000 2.081 239 R HA -0.144 4.193 4.340 -0.007 0.000 0.235 239 R C 2.592 178.745 176.300 -0.245 0.000 1.131 239 R CA 1.903 57.898 56.100 -0.175 0.000 0.960 239 R CB -0.347 29.889 30.300 -0.108 0.000 0.856 239 R HN 0.464 nan 8.270 nan 0.000 0.436 240 S N -0.178 115.361 115.700 -0.268 0.000 2.447 240 S HA -0.128 4.338 4.470 -0.007 0.000 0.233 240 S C 1.574 175.857 174.600 -0.528 0.000 1.006 240 S CA 0.892 58.873 58.200 -0.365 0.000 0.957 240 S CB -0.272 62.699 63.200 -0.382 0.000 0.773 240 S HN 0.399 nan 8.310 nan 0.000 0.507 241 H N 1.344 120.111 119.070 -0.504 0.000 2.547 241 H HA 0.151 4.703 4.556 -0.006 0.000 0.272 241 H C 1.999 176.980 175.328 -0.579 0.000 0.971 241 H CA 1.565 57.276 56.048 -0.562 0.000 1.245 241 H CB -0.032 29.205 29.762 -0.875 0.000 1.440 241 H HN 0.724 nan 8.280 nan 0.000 0.540 242 T N -1.868 112.327 114.554 -0.598 0.000 3.129 242 T HA 0.111 4.457 4.350 -0.007 0.000 0.251 242 T C 1.523 176.034 174.700 -0.314 0.000 1.117 242 T CA -0.069 61.505 62.100 -0.877 0.000 1.034 242 T CB 0.606 68.832 68.868 -1.069 0.000 0.968 242 T HN 0.140 nan 8.240 nan 0.000 0.526 243 K N 0.995 121.276 120.400 -0.197 0.000 2.051 243 K HA 0.303 4.619 4.320 -0.007 0.000 0.212 243 K C 0.866 177.473 176.600 0.012 0.000 1.032 243 K CA 0.547 56.785 56.287 -0.081 0.000 0.982 243 K CB 0.105 32.541 32.500 -0.107 0.000 1.002 243 K HN 0.386 nan 8.250 nan 0.000 0.452 244 E N 0.000 120.196 120.200 -0.006 0.000 2.725 244 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 244 E CA 0.000 56.416 56.400 0.027 0.000 0.976 244 E CB 0.000 29.710 29.700 0.017 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440