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 2q6p_1_A DATA FIRST_RESID 4 DATA SEQUENCE GEELFTGVVX ILVELDGDVN GHKFSVSGEG EGDATYGKLT LKFICTTGKL DATA SEQUENCE XVXWXTLVTT LXXXVQCFSR YXDHMKRHDF FKSAMXEGYV QERTIFFKDD DATA SEQUENCE GNYKTRAEVK FEGDTLVNRI ELKGIDFKED GNILGHKLEY NYNSHNVYIM DATA SEQUENCE ADKQKNGIKV NFKIRHNIED GSVQLADHYQ QNTXIGDGXV LLXDNHYLST DATA SEQUENCE QSALSKDXNE KRDHMVLLEF VTAAGI 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 4 G C 0.000 175.038 174.900 0.229 0.000 0.946 4 G CA 0.000 45.190 45.100 0.150 0.000 0.502 5 E N 0.516 120.790 120.200 0.123 0.000 2.108 5 E HA -0.282 4.066 4.350 -0.002 0.000 0.203 5 E C 1.993 178.684 176.600 0.151 0.000 1.022 5 E CA 1.917 58.392 56.400 0.125 0.000 0.823 5 E CB 0.037 29.755 29.700 0.030 0.000 0.744 5 E HN 0.412 nan 8.360 nan 0.000 0.456 6 E N 0.144 120.384 120.200 0.067 0.000 2.265 6 E HA -0.125 4.224 4.350 -0.002 0.000 0.196 6 E C 1.802 178.388 176.600 -0.024 0.000 0.996 6 E CA 0.686 57.098 56.400 0.019 0.000 0.832 6 E CB -0.099 29.590 29.700 -0.019 0.000 0.756 6 E HN 0.340 nan 8.360 nan 0.000 0.491 7 L N -0.720 120.464 121.223 -0.065 0.000 2.465 7 L HA -0.001 4.338 4.340 -0.002 0.000 0.224 7 L C 0.712 177.332 176.870 -0.418 0.000 1.145 7 L CA 0.382 55.027 54.840 -0.326 0.000 0.834 7 L CB -0.007 41.722 42.059 -0.550 0.000 0.944 7 L HN 0.156 nan 8.230 nan 0.000 0.451 8 F N -1.820 118.164 119.950 0.057 0.000 2.654 8 F HA 0.058 4.584 4.527 -0.002 0.000 0.303 8 F C 2.173 178.031 175.800 0.098 0.000 1.099 8 F CA 0.095 58.158 58.000 0.105 0.000 1.270 8 F CB -0.240 38.787 39.000 0.045 0.000 1.024 8 F HN -0.013 nan 8.300 nan 0.000 0.548 9 T N -2.461 112.190 114.554 0.161 0.000 2.867 9 T HA 0.131 4.480 4.350 -0.002 0.000 0.268 9 T C 1.344 176.115 174.700 0.118 0.000 1.057 9 T CA 0.951 63.119 62.100 0.113 0.000 1.136 9 T CB -0.354 68.550 68.868 0.060 0.000 0.874 9 T HN 0.210 nan 8.240 nan 0.000 0.466 10 G N 0.471 109.343 108.800 0.119 0.000 2.938 10 G HA2 0.550 4.508 3.960 -0.002 0.000 0.258 10 G HA3 0.550 4.508 3.960 -0.002 0.000 0.258 10 G C -1.006 173.997 174.900 0.170 0.000 1.356 10 G CA -0.817 44.359 45.100 0.128 0.000 1.052 10 G HN 0.216 nan 8.290 nan 0.000 0.550 11 V N 0.492 120.489 119.914 0.139 0.000 2.479 11 V HA 0.284 4.403 4.120 -0.002 0.000 0.281 11 V C 0.384 176.550 176.094 0.120 0.000 1.031 11 V CA -0.087 62.288 62.300 0.126 0.000 1.038 11 V CB 0.547 32.414 31.823 0.073 0.000 0.981 11 V HN 0.394 nan 8.190 nan 0.000 0.478 15 L N 6.409 127.623 121.223 -0.016 0.000 2.410 15 L HA 0.865 5.204 4.340 -0.002 0.000 0.270 15 L C -1.544 175.349 176.870 0.038 0.000 0.983 15 L CA -0.496 54.342 54.840 -0.003 0.000 0.822 15 L CB 2.002 44.063 42.059 0.005 0.000 1.285 15 L HN 0.346 nan 8.230 nan 0.000 0.409 16 V N 4.141 124.101 119.914 0.077 0.000 2.588 16 V HA 0.676 4.795 4.120 -0.002 0.000 0.304 16 V C -0.840 175.346 176.094 0.153 0.000 1.042 16 V CA -0.589 61.804 62.300 0.156 0.000 0.877 16 V CB 1.917 33.940 31.823 0.332 0.000 0.996 16 V HN 0.743 nan 8.190 nan 0.000 0.425 17 E N 4.030 124.300 120.200 0.117 0.000 2.241 17 E HA 0.538 4.886 4.350 -0.002 0.000 0.263 17 E C -1.497 175.144 176.600 0.069 0.000 0.882 17 E CA -0.652 55.804 56.400 0.093 0.000 0.769 17 E CB 3.048 32.781 29.700 0.056 0.000 1.185 17 E HN 0.520 nan 8.360 nan 0.000 0.415 18 L N 2.505 123.767 121.223 0.063 0.000 2.385 18 L HA 0.523 4.862 4.340 -0.002 0.000 0.273 18 L C -1.291 175.523 176.870 -0.094 0.000 0.990 18 L CA -0.341 54.497 54.840 -0.003 0.000 0.821 18 L CB 1.592 43.664 42.059 0.022 0.000 1.279 18 L HN 0.185 nan 8.230 nan 0.000 0.412 19 D N 3.915 124.216 120.400 -0.165 0.000 2.308 19 D HA 0.711 5.349 4.640 -0.002 0.000 0.242 19 D C -0.357 175.684 176.300 -0.433 0.000 1.059 19 D CA -0.001 53.841 54.000 -0.264 0.000 0.830 19 D CB 2.108 42.812 40.800 -0.160 0.000 1.161 19 D HN 0.813 nan 8.370 nan 0.000 0.494 20 G N 0.639 108.938 108.800 -0.834 0.000 2.574 20 G HA2 0.505 4.463 3.960 -0.002 0.000 0.299 20 G HA3 0.505 4.463 3.960 -0.002 0.000 0.299 20 G C -1.509 172.945 174.900 -0.743 0.000 1.298 20 G CA -0.491 44.024 45.100 -0.975 0.000 0.952 20 G HN 0.284 nan 8.290 nan 0.000 0.477 21 D N 0.202 120.409 120.400 -0.321 0.000 2.616 21 D HA 0.375 5.014 4.640 -0.002 0.000 0.238 21 D C -1.347 174.985 176.300 0.053 0.000 1.354 21 D CA -0.223 53.733 54.000 -0.074 0.000 0.970 21 D CB 2.053 42.815 40.800 -0.064 0.000 1.369 21 D HN 0.172 nan 8.370 nan 0.000 0.585 22 V N 4.621 124.635 119.914 0.167 0.000 2.349 22 V HA 0.293 4.412 4.120 -0.002 0.000 0.284 22 V C 0.210 176.436 176.094 0.220 0.000 1.014 22 V CA -0.753 61.643 62.300 0.159 0.000 0.826 22 V CB 1.006 32.844 31.823 0.024 0.000 1.009 22 V HN 0.684 nan 8.190 nan 0.000 0.431 23 N N 4.216 123.044 118.700 0.214 0.000 2.735 23 N HA -0.212 4.527 4.740 -0.002 0.000 0.248 23 N C 1.181 176.718 175.510 0.046 0.000 1.083 23 N CA 1.823 54.983 53.050 0.183 0.000 0.703 23 N CB -1.044 37.604 38.487 0.268 0.000 1.005 23 N HN 1.393 nan 8.380 nan 0.000 0.550 24 G N -2.010 106.798 108.800 0.013 0.000 2.253 24 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.251 24 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.251 24 G C -0.106 174.718 174.900 -0.127 0.000 0.998 24 G CA 0.373 45.419 45.100 -0.090 0.000 0.621 24 G HN 0.689 nan 8.290 nan 0.000 0.524 25 H N 2.184 121.282 119.070 0.047 0.000 3.089 25 H HA 0.483 5.037 4.556 -0.002 0.000 0.262 25 H C 0.686 176.098 175.328 0.140 0.000 1.160 25 H CA 0.330 56.417 56.048 0.067 0.000 1.482 25 H CB 0.443 30.225 29.762 0.034 0.000 1.511 25 H HN 0.304 nan 8.280 nan 0.000 0.483 26 K N 3.825 124.324 120.400 0.165 0.000 2.174 26 K HA 0.401 4.720 4.320 -0.002 0.000 0.275 26 K C -0.651 176.072 176.600 0.206 0.000 1.015 26 K CA -0.490 55.855 56.287 0.096 0.000 0.933 26 K CB 1.060 33.562 32.500 0.002 0.000 1.025 26 K HN 0.484 nan 8.250 nan 0.000 0.463 27 F N -2.506 117.421 119.950 -0.038 0.000 2.741 27 F HA 0.523 5.049 4.527 -0.002 0.000 0.311 27 F C -1.232 174.544 175.800 -0.042 0.000 1.149 27 F CA -0.994 56.979 58.000 -0.046 0.000 0.930 27 F CB 1.334 40.282 39.000 -0.086 0.000 1.312 27 F HN 0.243 nan 8.300 nan 0.000 0.450 28 S N 0.908 116.678 115.700 0.117 0.000 2.536 28 S HA 0.844 5.313 4.470 -0.002 0.000 0.287 28 S C -1.454 173.265 174.600 0.199 0.000 1.101 28 S CA -0.730 57.496 58.200 0.043 0.000 0.950 28 S CB 2.135 65.350 63.200 0.025 0.000 1.056 28 S HN 0.646 nan 8.310 nan 0.000 0.481 29 V N 1.831 121.858 119.914 0.189 0.000 2.789 29 V HA 0.748 4.867 4.120 -0.002 0.000 0.311 29 V C -0.301 175.946 176.094 0.256 0.000 1.073 29 V CA -0.559 61.917 62.300 0.293 0.000 0.921 29 V CB 2.126 34.168 31.823 0.365 0.000 1.009 29 V HN 0.794 nan 8.190 nan 0.000 0.426 30 S N 2.006 117.878 115.700 0.286 0.000 2.513 30 S HA 0.915 5.383 4.470 -0.002 0.000 0.299 30 S C -0.280 174.476 174.600 0.259 0.000 1.087 30 S CA 0.025 58.356 58.200 0.218 0.000 1.012 30 S CB 1.706 64.987 63.200 0.135 0.000 1.044 30 S HN 1.260 nan 8.310 nan 0.000 0.485 31 G N 2.101 111.005 108.800 0.172 0.000 2.706 31 G HA2 0.635 4.594 3.960 -0.002 0.000 0.297 31 G HA3 0.635 4.594 3.960 -0.002 0.000 0.297 31 G C -1.699 173.092 174.900 -0.180 0.000 1.403 31 G CA -0.748 44.295 45.100 -0.096 0.000 0.954 31 G HN 0.792 nan 8.290 nan 0.000 0.500 32 E N 0.295 120.319 120.200 -0.293 0.000 2.383 32 E HA 0.836 5.185 4.350 -0.002 0.000 0.275 32 E C -0.034 176.410 176.600 -0.261 0.000 0.918 32 E CA -0.651 55.626 56.400 -0.205 0.000 0.764 32 E CB 2.301 31.928 29.700 -0.122 0.000 1.252 32 E HN 1.360 nan 8.360 nan 0.000 0.449 33 G N 1.292 109.968 108.800 -0.206 0.000 2.392 33 G HA2 0.351 4.310 3.960 -0.002 0.000 0.260 33 G HA3 0.351 4.310 3.960 -0.002 0.000 0.260 33 G C -1.660 173.126 174.900 -0.190 0.000 1.226 33 G CA -0.190 44.784 45.100 -0.210 0.000 0.913 33 G HN 0.835 nan 8.290 nan 0.000 0.483 34 E N -1.196 118.869 120.200 -0.224 0.000 2.390 34 E HA 0.617 4.966 4.350 -0.002 0.000 0.277 34 E C -0.517 175.852 176.600 -0.385 0.000 0.939 34 E CA -0.948 55.304 56.400 -0.246 0.000 0.769 34 E CB 2.051 31.668 29.700 -0.138 0.000 1.251 34 E HN 1.151 nan 8.360 nan 0.000 0.450 35 G N 0.550 108.994 108.800 -0.593 0.000 2.495 35 G HA2 0.432 4.391 3.960 -0.002 0.000 0.318 35 G HA3 0.432 4.391 3.960 -0.002 0.000 0.318 35 G C -1.319 173.498 174.900 -0.138 0.000 1.257 35 G CA -0.453 44.165 45.100 -0.803 0.000 0.962 35 G HN 0.458 nan 8.290 nan 0.000 0.483 36 D N 1.742 122.200 120.400 0.098 0.000 2.412 36 D HA 0.386 5.025 4.640 -0.002 0.000 0.276 36 D C 1.366 177.883 176.300 0.362 0.000 1.196 36 D CA -0.191 53.984 54.000 0.291 0.000 0.905 36 D CB 1.141 42.123 40.800 0.304 0.000 1.081 36 D HN 0.354 nan 8.370 nan 0.000 0.502 37 A N 1.660 124.764 122.820 0.473 0.000 2.084 37 A HA -0.171 4.148 4.320 -0.002 0.000 0.221 37 A C 1.978 179.656 177.584 0.157 0.000 1.161 37 A CA 1.615 53.859 52.037 0.346 0.000 0.653 37 A CB -0.323 18.870 19.000 0.320 0.000 0.802 37 A HN 0.473 nan 8.150 nan 0.000 0.457 38 T N -1.644 112.945 114.554 0.058 0.000 2.929 38 T HA -0.095 4.253 4.350 -0.002 0.000 0.271 38 T C 0.708 175.115 174.700 -0.488 0.000 1.085 38 T CA 1.511 63.459 62.100 -0.253 0.000 1.125 38 T CB -0.343 68.279 68.868 -0.411 0.000 0.874 38 T HN 0.689 nan 8.240 nan 0.000 0.494 39 Y N -0.471 119.923 120.300 0.157 0.000 2.641 39 Y HA 0.458 5.007 4.550 -0.002 0.000 0.248 39 Y C 1.620 177.651 175.900 0.218 0.000 1.170 39 Y CA -0.854 57.345 58.100 0.165 0.000 1.201 39 Y CB 0.071 38.638 38.460 0.178 0.000 1.232 39 Y HN 0.165 nan 8.280 nan 0.000 0.537 40 G N 1.472 110.426 108.800 0.257 0.000 2.296 40 G HA2 -0.373 3.586 3.960 -0.002 0.000 0.282 40 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.282 40 G C 0.277 175.315 174.900 0.230 0.000 1.014 40 G CA 0.646 45.883 45.100 0.227 0.000 0.812 40 G HN 0.384 nan 8.290 nan 0.000 0.508 41 K N -0.388 120.143 120.400 0.219 0.000 2.172 41 K HA 0.737 5.056 4.320 -0.002 0.000 0.276 41 K C -0.097 176.409 176.600 -0.156 0.000 1.013 41 K CA -0.768 55.500 56.287 -0.032 0.000 0.913 41 K CB 0.495 33.059 32.500 0.107 0.000 1.055 41 K HN 0.167 nan 8.250 nan 0.000 0.461 42 L N 3.282 124.309 121.223 -0.326 0.000 2.438 42 L HA 0.371 4.710 4.340 -0.002 0.000 0.270 42 L C -0.919 175.771 176.870 -0.299 0.000 0.972 42 L CA -0.777 53.887 54.840 -0.294 0.000 0.831 42 L CB 2.419 44.347 42.059 -0.219 0.000 1.273 42 L HN 0.784 nan 8.230 nan 0.000 0.405 43 T N 1.488 115.886 114.554 -0.259 0.000 2.864 43 T HA 0.722 5.070 4.350 -0.002 0.000 0.299 43 T C -0.758 173.801 174.700 -0.236 0.000 1.011 43 T CA -0.683 61.285 62.100 -0.220 0.000 0.975 43 T CB 1.169 69.930 68.868 -0.180 0.000 0.962 43 T HN 0.137 nan 8.240 nan 0.000 0.448 44 L N 1.930 123.002 121.223 -0.251 0.000 2.350 44 L HA 0.705 5.043 4.340 -0.002 0.000 0.260 44 L C -0.324 176.276 176.870 -0.451 0.000 1.015 44 L CA -0.908 53.681 54.840 -0.418 0.000 0.821 44 L CB 2.383 44.087 42.059 -0.591 0.000 1.370 44 L HN 0.783 nan 8.230 nan 0.000 0.416 45 K N 1.293 121.333 120.400 -0.601 0.000 2.541 45 K HA 0.605 4.924 4.320 -0.002 0.000 0.250 45 K C -1.814 174.463 176.600 -0.539 0.000 0.950 45 K CA -0.343 55.703 56.287 -0.400 0.000 0.805 45 K CB 1.463 33.844 32.500 -0.197 0.000 1.166 45 K HN 0.277 nan 8.250 nan 0.000 0.430 46 F N 4.044 123.924 119.950 -0.116 0.000 2.492 46 F HA 0.533 5.060 4.527 -0.001 0.000 0.327 46 F C 0.228 176.013 175.800 -0.025 0.000 1.079 46 F CA -1.048 56.918 58.000 -0.057 0.000 0.967 46 F CB 1.247 40.225 39.000 -0.037 0.000 1.169 46 F HN 0.153 nan 8.300 nan 0.000 0.472 47 I N 1.785 122.562 120.570 0.345 0.000 2.545 47 I HA 0.160 4.329 4.170 -0.002 0.000 0.292 47 I C -0.721 175.685 176.117 0.483 0.000 1.040 47 I CA -0.815 60.697 61.300 0.353 0.000 1.068 47 I CB 1.657 39.772 38.000 0.192 0.000 1.251 47 I HN 0.612 nan 8.210 nan 0.000 0.424 48 C N 6.021 125.634 119.300 0.523 0.000 2.349 48 C HA 0.265 4.724 4.460 -0.002 0.000 0.348 48 C C 1.825 176.951 174.990 0.228 0.000 1.223 48 C CA -0.090 59.136 59.018 0.347 0.000 1.746 48 C CB -0.915 26.956 27.740 0.218 0.000 2.360 48 C HN 0.965 nan 8.230 nan 0.000 0.533 49 T N 0.762 115.431 114.554 0.191 0.000 3.148 49 T HA -0.049 4.300 4.350 -0.002 0.000 0.253 49 T C 1.106 175.867 174.700 0.102 0.000 1.134 49 T CA 1.202 63.381 62.100 0.131 0.000 1.051 49 T CB -0.377 68.556 68.868 0.109 0.000 0.959 49 T HN 0.834 nan 8.240 nan 0.000 0.525 50 T N -2.376 112.246 114.554 0.113 0.000 3.092 50 T HA 0.645 4.994 4.350 -0.002 0.000 0.258 50 T C 1.234 175.980 174.700 0.076 0.000 1.031 50 T CA 0.060 62.213 62.100 0.089 0.000 0.925 50 T CB 0.310 69.238 68.868 0.101 0.000 1.036 50 T HN 0.800 nan 8.240 nan 0.000 0.544 51 G N 1.677 110.524 108.800 0.079 0.000 2.390 51 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.202 51 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.202 51 G C -1.141 173.786 174.900 0.046 0.000 1.210 51 G CA -0.575 44.560 45.100 0.057 0.000 1.271 51 G HN 0.546 nan 8.290 nan 0.000 0.543 52 K N 0.563 120.965 120.400 0.004 0.000 2.205 52 K HA 0.618 4.937 4.320 -0.002 0.000 0.279 52 K C 0.429 176.947 176.600 -0.138 0.000 1.027 52 K CA -0.643 55.615 56.287 -0.048 0.000 0.932 52 K CB 1.140 33.600 32.500 -0.068 0.000 1.032 52 K HN 0.528 nan 8.250 nan 0.000 0.466 60 L N 1.577 122.971 121.223 0.285 0.000 2.529 60 L HA 0.303 4.642 4.340 -0.002 0.000 0.223 60 L C 2.476 179.414 176.870 0.113 0.000 1.113 60 L CA 0.181 55.133 54.840 0.188 0.000 0.861 60 L CB -0.199 41.908 42.059 0.080 0.000 1.012 60 L HN 0.145 nan 8.230 nan 0.000 0.461 61 V N 0.633 120.615 119.914 0.114 0.000 2.282 61 V HA -0.335 3.784 4.120 -0.002 0.000 0.249 61 V C 2.784 178.880 176.094 0.003 0.000 1.057 61 V CA 2.732 64.989 62.300 -0.073 0.000 1.032 61 V CB -1.008 30.599 31.823 -0.361 0.000 0.645 61 V HN 0.664 nan 8.190 nan 0.000 0.447 62 T N -3.206 111.458 114.554 0.182 0.000 2.821 62 T HA -0.192 4.156 4.350 -0.002 0.000 0.267 62 T C 1.784 176.617 174.700 0.222 0.000 1.046 62 T CA 1.916 64.156 62.100 0.232 0.000 1.139 62 T CB -0.677 68.434 68.868 0.405 0.000 0.871 62 T HN 0.460 nan 8.240 nan 0.000 0.454 63 T N 2.017 116.702 114.554 0.218 0.000 2.737 63 T HA 0.207 4.556 4.350 -0.002 0.000 0.265 63 T C 1.052 175.809 174.700 0.096 0.000 1.038 63 T CA 0.525 62.722 62.100 0.163 0.000 1.144 63 T CB -0.458 68.490 68.868 0.133 0.000 0.866 63 T HN 0.277 nan 8.240 nan 0.000 0.434 69 Q N 0.431 120.146 119.800 -0.143 0.000 2.508 69 Q HA -0.094 4.245 4.340 -0.002 0.000 0.214 69 Q C 2.045 177.702 176.000 -0.571 0.000 0.979 69 Q CA 1.824 57.314 55.803 -0.522 0.000 0.911 69 Q CB -0.088 27.974 28.738 -1.127 0.000 0.969 69 Q HN 1.132 nan 8.270 nan 0.000 0.504 70 C N -1.661 117.437 119.300 -0.337 0.000 2.491 70 C HA 0.044 4.502 4.460 -0.002 0.000 0.277 70 C C 1.378 175.941 174.990 -0.712 0.000 1.455 70 C CA -0.404 58.339 59.018 -0.458 0.000 1.758 70 C CB -1.283 26.160 27.740 -0.495 0.000 1.745 70 C HN 0.224 nan 8.230 nan 0.000 0.558 71 F N 2.016 121.877 119.950 -0.149 0.000 2.660 71 F HA 0.268 4.794 4.527 -0.002 0.000 0.302 71 F C 1.277 177.067 175.800 -0.015 0.000 1.103 71 F CA -0.203 57.777 58.000 -0.033 0.000 1.340 71 F CB -0.331 38.692 39.000 0.040 0.000 1.048 71 F HN 0.051 nan 8.300 nan 0.000 0.551 72 S N 0.570 116.310 115.700 0.067 0.000 2.580 72 S HA 0.250 4.719 4.470 -0.002 0.000 0.274 72 S C 0.360 175.030 174.600 0.118 0.000 1.329 72 S CA -0.714 57.525 58.200 0.066 0.000 1.036 72 S CB 0.985 64.191 63.200 0.010 0.000 0.919 72 S HN 0.274 nan 8.310 nan 0.000 0.515 73 R N 1.868 122.399 120.500 0.053 0.000 2.210 73 R HA 0.254 4.593 4.340 -0.002 0.000 0.338 73 R C -1.249 175.026 176.300 -0.042 0.000 1.062 73 R CA -0.032 56.096 56.100 0.047 0.000 0.902 73 R CB 0.044 30.366 30.300 0.036 0.000 1.050 73 R HN 0.604 nan 8.270 nan 0.000 0.461 77 H N 1.135 120.217 119.070 0.020 0.000 2.568 77 H HA 0.183 4.738 4.556 -0.002 0.000 0.275 77 H C 0.716 176.076 175.328 0.053 0.000 1.028 77 H CA 0.693 56.755 56.048 0.024 0.000 1.173 77 H CB -0.207 29.568 29.762 0.022 0.000 1.335 77 H HN 0.305 nan 8.280 nan 0.000 0.614 78 M N -0.123 119.321 119.600 -0.259 0.000 2.327 78 M HA 0.128 4.607 4.480 -0.002 0.000 0.365 78 M C 1.123 177.430 176.300 0.011 0.000 0.992 78 M CA -0.278 54.974 55.300 -0.080 0.000 0.985 78 M CB 0.819 33.316 32.600 -0.172 0.000 1.673 78 M HN -0.108 nan 8.290 nan 0.000 0.586 79 K N 0.957 121.325 120.400 -0.053 0.000 2.113 79 K HA -0.047 4.272 4.320 -0.002 0.000 0.208 79 K C 1.633 178.118 176.600 -0.192 0.000 1.047 79 K CA 1.157 57.390 56.287 -0.089 0.000 0.928 79 K CB -0.216 32.244 32.500 -0.068 0.000 0.716 79 K HN 0.254 nan 8.250 nan 0.000 0.446 80 R N 0.512 120.851 120.500 -0.269 0.000 2.357 80 R HA -0.046 4.293 4.340 -0.002 0.000 0.202 80 R C 1.092 177.117 176.300 -0.457 0.000 1.047 80 R CA 0.665 56.545 56.100 -0.367 0.000 1.034 80 R CB -0.348 29.700 30.300 -0.421 0.000 0.875 80 R HN 0.402 nan 8.270 nan 0.000 0.473 81 H N -1.371 117.600 119.070 -0.165 0.000 2.672 81 H HA 0.123 4.677 4.556 -0.002 0.000 0.277 81 H C -0.245 174.886 175.328 -0.329 0.000 1.074 81 H CA -0.409 55.520 56.048 -0.197 0.000 1.173 81 H CB 0.633 30.229 29.762 -0.276 0.000 1.558 81 H HN -0.010 nan 8.280 nan 0.000 0.539 82 D N 1.110 121.208 120.400 -0.503 0.000 2.517 82 D HA -0.061 4.578 4.640 -0.002 0.000 0.220 82 D C 1.116 177.172 176.300 -0.406 0.000 1.158 82 D CA -0.427 53.032 54.000 -0.902 0.000 0.992 82 D CB -0.479 39.694 40.800 -1.046 0.000 1.058 82 D HN 0.106 nan 8.370 nan 0.000 0.516 83 F N 3.184 122.860 119.950 -0.457 0.000 2.095 83 F HA -0.217 4.309 4.527 -0.002 0.000 0.298 83 F C 1.284 176.831 175.800 -0.421 0.000 1.104 83 F CA 1.442 59.175 58.000 -0.445 0.000 1.232 83 F CB -0.251 38.404 39.000 -0.575 0.000 0.987 83 F HN 0.175 nan 8.300 nan 0.000 0.475 84 F N 1.288 121.124 119.950 -0.189 0.000 2.043 84 F HA -0.272 4.254 4.527 -0.002 0.000 0.297 84 F C 2.432 178.091 175.800 -0.235 0.000 1.118 84 F CA 2.204 60.054 58.000 -0.250 0.000 1.202 84 F CB -1.215 37.721 39.000 -0.106 0.000 0.965 84 F HN -0.088 nan 8.300 nan 0.000 0.482 85 K N 0.093 120.398 120.400 -0.157 0.000 2.155 85 K HA -0.101 4.217 4.320 -0.002 0.000 0.203 85 K C 2.263 178.817 176.600 -0.077 0.000 1.052 85 K CA 1.406 57.581 56.287 -0.186 0.000 0.948 85 K CB -0.446 31.878 32.500 -0.292 0.000 0.728 85 K HN 0.361 nan 8.250 nan 0.000 0.448 86 S N 1.060 116.635 115.700 -0.209 0.000 2.419 86 S HA -0.093 4.375 4.470 -0.002 0.000 0.233 86 S C 2.128 176.615 174.600 -0.189 0.000 1.016 86 S CA 0.960 59.045 58.200 -0.192 0.000 0.974 86 S CB -0.159 62.898 63.200 -0.238 0.000 0.786 86 S HN 0.271 nan 8.310 nan 0.000 0.492 87 A N 1.014 123.663 122.820 -0.286 0.000 2.206 87 A HA 0.360 4.679 4.320 -0.002 0.000 0.211 87 A C 1.165 178.760 177.584 0.017 0.000 1.158 87 A CA 0.271 52.198 52.037 -0.183 0.000 0.761 87 A CB -0.378 18.474 19.000 -0.247 0.000 0.801 87 A HN 0.479 nan 8.150 nan 0.000 0.473 91 G N 0.087 108.915 108.800 0.048 0.000 2.549 91 G HA2 0.172 4.131 3.960 -0.002 0.000 0.404 91 G HA3 0.172 4.131 3.960 -0.002 0.000 0.404 91 G C -1.326 173.600 174.900 0.043 0.000 1.292 91 G CA -0.317 44.757 45.100 -0.043 0.000 0.935 91 G HN 0.560 nan 8.290 nan 0.000 0.512 92 Y N -3.389 116.958 120.300 0.078 0.000 2.609 92 Y HA 0.753 5.302 4.550 -0.002 0.000 0.336 92 Y C -0.350 175.637 175.900 0.145 0.000 1.129 92 Y CA -1.592 56.583 58.100 0.125 0.000 1.040 92 Y CB 0.957 39.528 38.460 0.185 0.000 1.310 92 Y HN 0.810 nan 8.280 nan 0.000 0.460 93 V N 2.858 123.016 119.914 0.405 0.000 2.439 93 V HA 0.392 4.510 4.120 -0.002 0.000 0.282 93 V C -0.525 175.796 176.094 0.379 0.000 1.039 93 V CA -0.415 62.061 62.300 0.293 0.000 0.913 93 V CB 1.328 33.263 31.823 0.186 0.000 0.983 93 V HN 0.835 nan 8.190 nan 0.000 0.460 94 Q N 3.975 123.975 119.800 0.333 0.000 2.327 94 Q HA 0.495 4.834 4.340 -0.002 0.000 0.270 94 Q C -0.952 175.170 176.000 0.204 0.000 1.022 94 Q CA -0.505 55.486 55.803 0.313 0.000 0.773 94 Q CB 1.592 30.574 28.738 0.407 0.000 1.251 94 Q HN 0.814 nan 8.270 nan 0.000 0.457 95 E N 3.186 123.484 120.200 0.163 0.000 2.227 95 E HA 0.632 4.980 4.350 -0.002 0.000 0.268 95 E C -0.893 175.777 176.600 0.118 0.000 0.907 95 E CA -0.966 55.506 56.400 0.121 0.000 0.786 95 E CB 2.273 32.028 29.700 0.092 0.000 1.191 95 E HN 0.427 nan 8.360 nan 0.000 0.411 96 R N 0.386 120.941 120.500 0.090 0.000 2.764 96 R HA 0.503 4.842 4.340 -0.002 0.000 0.270 96 R C -1.302 174.997 176.300 -0.002 0.000 1.014 96 R CA -0.807 55.334 56.100 0.067 0.000 0.904 96 R CB 2.573 32.929 30.300 0.094 0.000 1.236 96 R HN 0.434 nan 8.270 nan 0.000 0.466 97 T N 2.167 116.676 114.554 -0.075 0.000 2.985 97 T HA 0.446 4.795 4.350 -0.002 0.000 0.315 97 T C -0.340 174.115 174.700 -0.408 0.000 1.001 97 T CA -0.447 61.500 62.100 -0.255 0.000 1.016 97 T CB 0.584 69.255 68.868 -0.329 0.000 0.993 97 T HN 0.299 nan 8.240 nan 0.000 0.454 98 I N 3.848 124.164 120.570 -0.422 0.000 2.307 98 I HA 0.386 4.555 4.170 -0.002 0.000 0.289 98 I C -0.646 175.135 176.117 -0.560 0.000 1.021 98 I CA -0.673 60.269 61.300 -0.597 0.000 1.224 98 I CB 0.686 38.334 38.000 -0.586 0.000 1.376 98 I HN 0.533 nan 8.210 nan 0.000 0.470 99 F N 6.201 125.973 119.950 -0.296 0.000 2.390 99 F HA 0.345 4.871 4.527 -0.002 0.000 0.361 99 F C -0.011 175.599 175.800 -0.318 0.000 1.124 99 F CA -0.413 57.472 58.000 -0.192 0.000 1.149 99 F CB 0.407 39.363 39.000 -0.073 0.000 1.160 99 F HN 0.255 nan 8.300 nan 0.000 0.501 100 F N 3.325 123.276 119.950 0.001 0.000 2.413 100 F HA 0.222 4.747 4.527 -0.002 0.000 0.359 100 F C 0.709 176.508 175.800 -0.001 0.000 1.122 100 F CA -0.967 57.031 58.000 -0.003 0.000 1.160 100 F CB 0.636 39.623 39.000 -0.020 0.000 1.146 100 F HN 0.350 nan 8.300 nan 0.000 0.514 101 K N 3.948 124.419 120.400 0.117 0.000 2.511 101 K HA -0.136 4.183 4.320 -0.002 0.000 0.277 101 K C 0.217 176.859 176.600 0.070 0.000 1.025 101 K CA 0.662 56.990 56.287 0.069 0.000 1.112 101 K CB 0.105 32.633 32.500 0.048 0.000 0.859 101 K HN 0.710 nan 8.250 nan 0.000 0.485 102 D N 1.742 122.160 120.400 0.029 0.000 2.911 102 D HA -0.218 4.420 4.640 -0.002 0.000 0.227 102 D C -0.392 175.909 176.300 0.002 0.000 1.164 102 D CA 1.416 55.424 54.000 0.012 0.000 0.782 102 D CB -0.517 40.295 40.800 0.020 0.000 1.094 102 D HN 0.691 nan 8.370 nan 0.000 0.425 103 D N -2.113 118.276 120.400 -0.019 0.000 3.057 103 D HA 0.521 5.160 4.640 -0.002 0.000 0.328 103 D C 0.757 176.847 176.300 -0.350 0.000 1.317 103 D CA 0.216 54.144 54.000 -0.121 0.000 0.973 103 D CB 0.635 41.419 40.800 -0.026 0.000 1.424 103 D HN 0.001 nan 8.370 nan 0.000 0.569 104 G N -0.650 107.539 108.800 -1.018 0.000 2.525 104 G HA2 0.440 4.399 3.960 -0.002 0.000 0.276 104 G HA3 0.440 4.399 3.960 -0.002 0.000 0.276 104 G C -0.422 173.921 174.900 -0.927 0.000 1.388 104 G CA -0.102 44.090 45.100 -1.515 0.000 1.050 104 G HN 0.655 nan 8.290 nan 0.000 0.520 105 N N -3.004 115.384 118.700 -0.519 0.000 2.277 105 N HA 0.428 5.167 4.740 -0.002 0.000 0.286 105 N C -1.811 173.889 175.510 0.317 0.000 1.140 105 N CA -0.837 52.203 53.050 -0.015 0.000 0.799 105 N CB 1.457 39.838 38.487 -0.177 0.000 1.596 105 N HN 0.322 nan 8.380 nan 0.000 0.473 106 Y N 0.296 120.764 120.300 0.281 0.000 2.352 106 Y HA 0.526 5.075 4.550 -0.002 0.000 0.326 106 Y C 0.129 176.031 175.900 0.003 0.000 1.166 106 Y CA -0.897 57.328 58.100 0.208 0.000 1.182 106 Y CB 1.545 40.160 38.460 0.258 0.000 1.216 106 Y HN 0.406 nan 8.280 nan 0.000 0.474 107 K N 1.927 122.429 120.400 0.171 0.000 2.463 107 K HA 0.496 4.815 4.320 -0.002 0.000 0.255 107 K C -0.912 175.720 176.600 0.053 0.000 0.942 107 K CA -0.609 55.709 56.287 0.051 0.000 0.814 107 K CB 1.884 34.395 32.500 0.018 0.000 1.122 107 K HN 0.790 nan 8.250 nan 0.000 0.425 108 T N -0.006 114.578 114.554 0.050 0.000 2.893 108 T HA 0.547 4.896 4.350 -0.002 0.000 0.291 108 T C -0.600 174.134 174.700 0.057 0.000 1.028 108 T CA -1.011 61.117 62.100 0.046 0.000 0.995 108 T CB 2.170 71.078 68.868 0.066 0.000 1.051 108 T HN 0.571 nan 8.240 nan 0.000 0.470 109 R N 1.079 121.608 120.500 0.048 0.000 2.532 109 R HA 0.738 5.077 4.340 -0.002 0.000 0.297 109 R C -1.582 174.757 176.300 0.064 0.000 0.984 109 R CA -0.617 55.521 56.100 0.063 0.000 0.884 109 R CB 1.560 31.889 30.300 0.047 0.000 1.182 109 R HN 1.047 nan 8.270 nan 0.000 0.442 110 A N 3.361 126.237 122.820 0.093 0.000 2.556 110 A HA 0.545 4.863 4.320 -0.002 0.000 0.294 110 A C -1.481 176.157 177.584 0.089 0.000 1.091 110 A CA -0.765 51.323 52.037 0.084 0.000 0.704 110 A CB 2.003 21.064 19.000 0.101 0.000 1.300 110 A HN 0.765 nan 8.150 nan 0.000 0.406 111 E N 0.328 120.555 120.200 0.044 0.000 2.216 111 E HA 0.457 4.806 4.350 -0.002 0.000 0.260 111 E C -1.329 175.228 176.600 -0.070 0.000 0.880 111 E CA -0.635 55.769 56.400 0.007 0.000 0.765 111 E CB 2.273 31.980 29.700 0.012 0.000 1.174 111 E HN 0.673 nan 8.360 nan 0.000 0.417 112 V N 3.179 122.960 119.914 -0.221 0.000 2.448 112 V HA 0.729 4.848 4.120 -0.002 0.000 0.295 112 V C -0.774 175.086 176.094 -0.389 0.000 1.025 112 V CA -0.123 61.984 62.300 -0.321 0.000 0.859 112 V CB 0.845 32.427 31.823 -0.402 0.000 0.988 112 V HN 0.772 nan 8.190 nan 0.000 0.431 113 K N 4.470 124.723 120.400 -0.246 0.000 2.499 113 K HA 0.557 4.876 4.320 -0.002 0.000 0.284 113 K C -1.787 174.702 176.600 -0.186 0.000 1.039 113 K CA -0.927 55.261 56.287 -0.166 0.000 0.873 113 K CB 1.305 33.773 32.500 -0.053 0.000 1.545 113 K HN 0.417 nan 8.250 nan 0.000 0.402 114 F N 1.156 121.090 119.950 -0.028 0.000 2.422 114 F HA 0.345 4.871 4.527 -0.002 0.000 0.333 114 F C -0.083 175.705 175.800 -0.019 0.000 1.095 114 F CA -0.246 57.739 58.000 -0.025 0.000 1.038 114 F CB 1.653 40.623 39.000 -0.050 0.000 1.156 114 F HN 0.349 nan 8.300 nan 0.000 0.483 115 E N 2.829 123.151 120.200 0.203 0.000 2.593 115 E HA 0.396 4.745 4.350 -0.002 0.000 0.232 115 E C 0.602 177.277 176.600 0.125 0.000 1.026 115 E CA -0.035 56.434 56.400 0.116 0.000 0.772 115 E CB 1.026 30.765 29.700 0.063 0.000 1.310 115 E HN 0.819 nan 8.360 nan 0.000 0.413 116 G N 3.947 112.808 108.800 0.101 0.000 2.531 116 G HA2 -0.344 3.614 3.960 -0.002 0.000 0.274 116 G HA3 -0.344 3.614 3.960 -0.002 0.000 0.274 116 G C 0.526 175.478 174.900 0.088 0.000 1.159 116 G CA 0.316 45.449 45.100 0.056 0.000 0.969 116 G HN 0.450 nan 8.290 nan 0.000 0.554 117 D N 1.176 121.625 120.400 0.082 0.000 2.323 117 D HA 0.191 4.830 4.640 -0.002 0.000 0.209 117 D C 1.325 177.796 176.300 0.285 0.000 0.973 117 D CA 1.303 55.368 54.000 0.109 0.000 0.874 117 D CB -0.106 40.721 40.800 0.045 0.000 0.930 117 D HN 0.397 nan 8.370 nan 0.000 0.521 118 T N 2.160 116.850 114.554 0.226 0.000 2.794 118 T HA 0.152 4.501 4.350 -0.002 0.000 0.296 118 T C 0.217 174.952 174.700 0.058 0.000 0.949 118 T CA -0.549 61.639 62.100 0.147 0.000 1.101 118 T CB 1.405 70.314 68.868 0.069 0.000 0.905 118 T HN -0.066 nan 8.240 nan 0.000 0.516 119 L N 6.007 127.171 121.223 -0.099 0.000 2.278 119 L HA 0.407 4.746 4.340 -0.002 0.000 0.287 119 L C -0.708 176.083 176.870 -0.132 0.000 1.072 119 L CA -0.144 54.455 54.840 -0.402 0.000 0.819 119 L CB 0.309 42.207 42.059 -0.269 0.000 1.176 119 L HN 0.385 nan 8.230 nan 0.000 0.435 120 V N 5.315 125.145 119.914 -0.140 0.000 2.435 120 V HA 0.353 4.472 4.120 -0.002 0.000 0.290 120 V C 0.072 176.138 176.094 -0.046 0.000 1.030 120 V CA -0.827 61.442 62.300 -0.052 0.000 0.881 120 V CB 1.743 33.549 31.823 -0.028 0.000 0.983 120 V HN 0.785 nan 8.190 nan 0.000 0.445 121 N N 4.046 122.752 118.700 0.009 0.000 2.626 121 N HA 0.335 5.074 4.740 -0.002 0.000 0.249 121 N C -0.522 175.015 175.510 0.045 0.000 1.021 121 N CA -0.516 52.552 53.050 0.029 0.000 0.886 121 N CB 0.710 39.245 38.487 0.081 0.000 1.149 121 N HN 0.586 nan 8.380 nan 0.000 0.517 122 R N 2.968 123.483 120.500 0.025 0.000 2.221 122 R HA 0.538 4.877 4.340 -0.002 0.000 0.327 122 R C -0.294 176.023 176.300 0.030 0.000 1.033 122 R CA -0.280 55.836 56.100 0.027 0.000 0.887 122 R CB 0.961 31.269 30.300 0.014 0.000 1.057 122 R HN 0.498 nan 8.270 nan 0.000 0.455 123 I N 1.119 121.704 120.570 0.025 0.000 2.689 123 I HA 0.334 4.503 4.170 -0.002 0.000 0.299 123 I C -0.260 175.843 176.117 -0.023 0.000 1.059 123 I CA -0.739 60.570 61.300 0.016 0.000 1.055 123 I CB 2.464 40.481 38.000 0.028 0.000 1.243 123 I HN 0.411 nan 8.210 nan 0.000 0.425 124 E N 5.385 125.569 120.200 -0.027 0.000 2.191 124 E HA 0.559 4.908 4.350 -0.002 0.000 0.263 124 E C -1.489 175.069 176.600 -0.070 0.000 0.881 124 E CA -0.683 55.680 56.400 -0.062 0.000 0.757 124 E CB 3.101 32.777 29.700 -0.039 0.000 1.147 124 E HN 0.413 nan 8.360 nan 0.000 0.414 125 L N 3.210 124.351 121.223 -0.135 0.000 2.362 125 L HA 0.570 4.909 4.340 -0.002 0.000 0.275 125 L C -1.314 175.472 176.870 -0.139 0.000 0.998 125 L CA -0.755 54.000 54.840 -0.141 0.000 0.820 125 L CB 1.175 43.105 42.059 -0.216 0.000 1.270 125 L HN 0.227 nan 8.230 nan 0.000 0.415 126 K N 3.203 123.573 120.400 -0.050 0.000 2.413 126 K HA 0.729 5.047 4.320 -0.002 0.000 0.257 126 K C -0.728 175.949 176.600 0.127 0.000 0.946 126 K CA -0.340 55.954 56.287 0.011 0.000 0.823 126 K CB 2.000 34.514 32.500 0.024 0.000 1.109 126 K HN 0.670 nan 8.250 nan 0.000 0.427 127 G N 4.634 113.549 108.800 0.191 0.000 2.530 127 G HA2 0.695 4.654 3.960 -0.002 0.000 0.316 127 G HA3 0.695 4.654 3.960 -0.002 0.000 0.316 127 G C -0.819 174.335 174.900 0.423 0.000 1.298 127 G CA -0.756 44.624 45.100 0.467 0.000 0.948 127 G HN 0.703 nan 8.290 nan 0.000 0.486 128 I N -1.483 119.345 120.570 0.429 0.000 3.095 128 I HA 0.651 4.819 4.170 -0.002 0.000 0.310 128 I C -0.508 175.671 176.117 0.103 0.000 1.196 128 I CA -1.070 60.385 61.300 0.258 0.000 0.985 128 I CB 2.627 40.705 38.000 0.130 0.000 1.250 128 I HN 0.443 nan 8.210 nan 0.000 0.446 129 D N 0.978 121.418 120.400 0.067 0.000 2.945 129 D HA -0.195 4.444 4.640 -0.002 0.000 0.225 129 D C -0.643 175.564 176.300 -0.155 0.000 1.158 129 D CA 1.164 55.138 54.000 -0.044 0.000 0.805 129 D CB -1.169 39.578 40.800 -0.088 0.000 1.098 129 D HN 0.409 nan 8.370 nan 0.000 0.426 130 F N 0.729 120.692 119.950 0.021 0.000 2.371 130 F HA 0.252 4.778 4.527 -0.002 0.000 0.329 130 F C 1.568 177.362 175.800 -0.010 0.000 1.107 130 F CA -0.213 57.776 58.000 -0.018 0.000 1.137 130 F CB 0.774 39.742 39.000 -0.054 0.000 1.214 130 F HN -0.404 nan 8.300 nan 0.000 0.536 131 K N 2.735 123.219 120.400 0.141 0.000 2.285 131 K HA 0.088 4.407 4.320 -0.002 0.000 0.286 131 K C 0.659 177.309 176.600 0.083 0.000 1.072 131 K CA -0.358 55.978 56.287 0.082 0.000 0.913 131 K CB 0.824 33.350 32.500 0.043 0.000 1.067 131 K HN 0.543 nan 8.250 nan 0.000 0.479 132 E N 1.939 122.186 120.200 0.078 0.000 2.394 132 E HA -0.212 4.136 4.350 -0.002 0.000 0.202 132 E C 0.093 176.704 176.600 0.019 0.000 1.029 132 E CA 1.355 57.789 56.400 0.058 0.000 0.855 132 E CB -0.093 29.655 29.700 0.079 0.000 0.770 132 E HN 0.681 nan 8.360 nan 0.000 0.527 133 D N -1.218 119.195 120.400 0.022 0.000 2.650 133 D HA 0.214 4.852 4.640 -0.002 0.000 0.265 133 D C 0.675 176.981 176.300 0.009 0.000 1.339 133 D CA -0.244 53.763 54.000 0.011 0.000 0.816 133 D CB 0.146 40.957 40.800 0.017 0.000 1.091 133 D HN 0.015 nan 8.370 nan 0.000 0.483 134 G N -0.177 108.629 108.800 0.009 0.000 2.543 134 G HA2 0.090 4.049 3.960 -0.002 0.000 0.267 134 G HA3 0.090 4.049 3.960 -0.002 0.000 0.267 134 G C 0.823 175.715 174.900 -0.013 0.000 1.406 134 G CA -0.653 44.456 45.100 0.014 0.000 1.048 134 G HN 0.037 nan 8.290 nan 0.000 0.548 135 N N -0.891 117.805 118.700 -0.006 0.000 2.331 135 N HA -0.072 4.667 4.740 -0.002 0.000 0.180 135 N C 2.027 177.468 175.510 -0.114 0.000 1.019 135 N CA 0.715 53.749 53.050 -0.026 0.000 0.881 135 N CB -0.001 38.497 38.487 0.018 0.000 0.972 135 N HN 0.315 nan 8.380 nan 0.000 0.435 136 I N 0.732 121.200 120.570 -0.171 0.000 2.368 136 I HA -0.055 4.114 4.170 -0.002 0.000 0.238 136 I C 2.211 178.031 176.117 -0.494 0.000 1.076 136 I CA 0.574 61.650 61.300 -0.373 0.000 1.397 136 I CB -0.567 37.115 38.000 -0.529 0.000 1.141 136 I HN -0.050 nan 8.210 nan 0.000 0.430 137 L N 0.386 121.384 121.223 -0.374 0.000 2.275 137 L HA -0.079 4.260 4.340 -0.002 0.000 0.215 137 L C 2.157 178.855 176.870 -0.287 0.000 1.119 137 L CA 1.230 55.835 54.840 -0.391 0.000 0.790 137 L CB -0.862 41.068 42.059 -0.215 0.000 0.919 137 L HN 0.432 nan 8.230 nan 0.000 0.443 138 G N -2.916 105.781 108.800 -0.172 0.000 2.985 138 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.209 138 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.209 138 G C 0.264 175.188 174.900 0.040 0.000 1.165 138 G CA -0.268 44.810 45.100 -0.036 0.000 0.776 138 G HN 0.542 nan 8.290 nan 0.000 0.541 139 H N -0.326 118.680 119.070 -0.105 0.000 2.765 139 H HA -0.111 4.444 4.556 -0.002 0.000 0.332 139 H C 0.457 175.760 175.328 -0.041 0.000 1.180 139 H CA 1.220 57.215 56.048 -0.088 0.000 1.142 139 H CB -1.144 28.563 29.762 -0.092 0.000 1.576 139 H HN 0.479 nan 8.280 nan 0.000 0.420 140 K N 0.857 121.274 120.400 0.029 0.000 2.414 140 K HA 0.307 4.626 4.320 -0.002 0.000 0.204 140 K C 0.578 177.208 176.600 0.050 0.000 1.026 140 K CA -0.042 56.271 56.287 0.043 0.000 1.108 140 K CB 1.156 33.673 32.500 0.029 0.000 0.855 140 K HN 0.148 nan 8.250 nan 0.000 0.517 141 L N 1.923 123.175 121.223 0.048 0.000 2.307 141 L HA 0.264 4.603 4.340 -0.002 0.000 0.282 141 L C 0.380 177.320 176.870 0.117 0.000 1.051 141 L CA -0.744 54.138 54.840 0.069 0.000 0.804 141 L CB 1.182 43.251 42.059 0.018 0.000 1.197 141 L HN 0.100 nan 8.230 nan 0.000 0.431 142 E N 0.945 121.222 120.200 0.128 0.000 2.404 142 E HA -0.072 4.277 4.350 -0.002 0.000 0.261 142 E C -0.944 175.785 176.600 0.214 0.000 1.074 142 E CA -0.121 56.373 56.400 0.156 0.000 0.917 142 E CB 0.649 30.424 29.700 0.125 0.000 0.965 142 E HN 0.365 nan 8.360 nan 0.000 0.433 143 Y N 3.807 124.171 120.300 0.106 0.000 2.735 143 Y HA 0.072 4.621 4.550 -0.002 0.000 0.354 143 Y C -0.774 175.203 175.900 0.130 0.000 1.288 143 Y CA -0.275 57.898 58.100 0.122 0.000 1.836 143 Y CB -0.923 37.589 38.460 0.087 0.000 1.920 143 Y HN 0.473 nan 8.280 nan 0.000 0.438 144 N N 0.130 118.831 118.700 0.003 0.000 3.243 144 N HA 0.410 5.148 4.740 -0.002 0.000 0.280 144 N C -2.315 173.294 175.510 0.166 0.000 1.545 144 N CA -1.024 52.041 53.050 0.025 0.000 0.854 144 N CB 1.359 39.888 38.487 0.069 0.000 1.612 144 N HN 0.063 nan 8.380 nan 0.000 0.577 145 Y N -0.765 119.540 120.300 0.008 0.000 2.480 145 Y HA 0.460 5.009 4.550 -0.002 0.000 0.329 145 Y C -1.259 174.666 175.900 0.041 0.000 1.127 145 Y CA -0.753 57.386 58.100 0.064 0.000 1.037 145 Y CB 1.689 40.181 38.460 0.053 0.000 1.320 145 Y HN 0.579 nan 8.280 nan 0.000 0.446 146 N N 1.130 119.754 118.700 -0.126 0.000 2.448 146 N HA 0.406 5.145 4.740 -0.002 0.000 0.274 146 N C -1.024 174.352 175.510 -0.222 0.000 1.239 146 N CA -0.408 52.526 53.050 -0.194 0.000 0.982 146 N CB 1.309 39.574 38.487 -0.370 0.000 1.199 146 N HN 0.481 nan 8.380 nan 0.000 0.576 147 S N -0.386 115.117 115.700 -0.329 0.000 2.508 147 S HA 0.446 4.915 4.470 -0.002 0.000 0.284 147 S C -0.669 173.629 174.600 -0.504 0.000 1.192 147 S CA -0.480 57.584 58.200 -0.227 0.000 1.070 147 S CB 0.503 63.641 63.200 -0.103 0.000 1.004 147 S HN 0.460 nan 8.310 nan 0.000 0.493 148 H N 0.633 119.682 119.070 -0.036 0.000 2.931 148 H HA 0.486 5.041 4.556 -0.002 0.000 0.331 148 H C -0.701 174.543 175.328 -0.139 0.000 1.273 148 H CA -0.891 55.111 56.048 -0.077 0.000 1.171 148 H CB 1.115 30.835 29.762 -0.070 0.000 1.898 148 H HN 0.538 nan 8.280 nan 0.000 0.562 149 N N 0.100 118.769 118.700 -0.052 0.000 2.407 149 N HA 0.390 5.128 4.740 -0.002 0.000 0.277 149 N C -1.467 173.755 175.510 -0.480 0.000 0.995 149 N CA -0.478 52.376 53.050 -0.327 0.000 0.903 149 N CB 2.118 40.268 38.487 -0.562 0.000 1.218 149 N HN 0.066 nan 8.380 nan 0.000 0.487 150 V N 3.777 123.393 119.914 -0.497 0.000 2.348 150 V HA 0.207 4.326 4.120 -0.002 0.000 0.270 150 V C -0.750 175.104 176.094 -0.400 0.000 1.037 150 V CA -0.474 61.526 62.300 -0.501 0.000 0.872 150 V CB -0.352 31.117 31.823 -0.590 0.000 1.002 150 V HN 0.557 nan 8.190 nan 0.000 0.464 151 Y N 5.360 125.685 120.300 0.043 0.000 2.365 151 Y HA 0.514 5.063 4.550 -0.002 0.000 0.340 151 Y C 0.417 176.312 175.900 -0.009 0.000 1.016 151 Y CA -0.312 57.806 58.100 0.031 0.000 1.196 151 Y CB 0.664 39.147 38.460 0.038 0.000 1.167 151 Y HN 0.443 nan 8.280 nan 0.000 0.509 152 I N 4.835 125.387 120.570 -0.031 0.000 2.493 152 I HA 0.466 4.635 4.170 -0.002 0.000 0.298 152 I C -0.338 175.756 176.117 -0.039 0.000 0.998 152 I CA -0.719 60.526 61.300 -0.091 0.000 1.137 152 I CB 1.745 39.585 38.000 -0.267 0.000 1.310 152 I HN 0.553 nan 8.210 nan 0.000 0.445 153 M N 4.226 123.817 119.600 -0.015 0.000 2.484 153 M HA 0.637 5.116 4.480 -0.002 0.000 0.289 153 M C -1.171 175.103 176.300 -0.045 0.000 1.206 153 M CA -0.577 54.724 55.300 0.003 0.000 0.892 153 M CB 2.304 34.917 32.600 0.022 0.000 1.712 153 M HN 0.682 nan 8.290 nan 0.000 0.462 154 A N 1.692 124.498 122.820 -0.023 0.000 2.371 154 A HA 0.388 4.707 4.320 -0.002 0.000 0.257 154 A C -0.613 176.937 177.584 -0.056 0.000 1.089 154 A CA -0.059 51.945 52.037 -0.055 0.000 0.794 154 A CB 0.236 19.232 19.000 -0.005 0.000 1.029 154 A HN 0.757 nan 8.150 nan 0.000 0.488 155 D N 1.129 121.478 120.400 -0.085 0.000 2.613 155 D HA 0.165 4.804 4.640 -0.002 0.000 0.312 155 D C 1.099 177.376 176.300 -0.038 0.000 1.202 155 D CA -0.304 53.662 54.000 -0.057 0.000 0.825 155 D CB 0.266 41.021 40.800 -0.074 0.000 1.113 155 D HN 0.605 nan 8.370 nan 0.000 0.502 156 K N 0.464 120.854 120.400 -0.017 0.000 2.077 156 K HA -0.282 4.037 4.320 -0.002 0.000 0.213 156 K C 1.430 178.032 176.600 0.005 0.000 1.051 156 K CA 1.203 57.490 56.287 -0.000 0.000 0.929 156 K CB -0.153 32.352 32.500 0.008 0.000 0.715 156 K HN 0.336 nan 8.250 nan 0.000 0.451 157 Q N 0.573 120.375 119.800 0.003 0.000 2.234 157 Q HA -0.114 4.225 4.340 -0.002 0.000 0.206 157 Q C 1.571 177.577 176.000 0.010 0.000 0.980 157 Q CA 1.263 57.070 55.803 0.007 0.000 0.869 157 Q CB -0.014 28.728 28.738 0.006 0.000 0.912 157 Q HN 0.134 nan 8.270 nan 0.000 0.436 158 K N 0.247 120.649 120.400 0.003 0.000 2.358 158 K HA 0.039 4.358 4.320 -0.002 0.000 0.197 158 K C -0.205 176.407 176.600 0.021 0.000 1.025 158 K CA 0.016 56.309 56.287 0.010 0.000 1.104 158 K CB 0.261 32.760 32.500 -0.002 0.000 0.855 158 K HN 0.084 nan 8.250 nan 0.000 0.531 159 N N -0.690 118.021 118.700 0.019 0.000 2.740 159 N HA -0.186 4.553 4.740 -0.002 0.000 0.248 159 N C -0.331 175.222 175.510 0.072 0.000 1.062 159 N CA 1.135 54.214 53.050 0.049 0.000 0.704 159 N CB -1.066 37.461 38.487 0.067 0.000 0.968 159 N HN 0.369 nan 8.380 nan 0.000 0.547 160 G N -1.089 107.678 108.800 -0.055 0.000 2.976 160 G HA2 0.723 4.682 3.960 -0.002 0.000 0.276 160 G HA3 0.723 4.682 3.960 -0.002 0.000 0.276 160 G C -0.544 174.045 174.900 -0.518 0.000 1.207 160 G CA -0.328 44.593 45.100 -0.298 0.000 0.803 160 G HN 0.623 nan 8.290 nan 0.000 0.572 161 I N -2.942 117.196 120.570 -0.721 0.000 3.145 161 I HA 0.924 5.093 4.170 -0.002 0.000 0.313 161 I C -1.176 174.778 176.117 -0.272 0.000 1.122 161 I CA -1.272 59.720 61.300 -0.513 0.000 0.987 161 I CB 2.551 40.130 38.000 -0.701 0.000 1.236 161 I HN 0.387 nan 8.210 nan 0.000 0.453 162 K N 1.872 122.185 120.400 -0.145 0.000 2.316 162 K HA 0.804 5.123 4.320 -0.002 0.000 0.251 162 K C -1.744 174.868 176.600 0.019 0.000 0.934 162 K CA -0.565 55.702 56.287 -0.033 0.000 0.802 162 K CB 2.232 34.734 32.500 0.002 0.000 1.171 162 K HN 0.590 nan 8.250 nan 0.000 0.426 163 V N 4.437 124.406 119.914 0.092 0.000 2.760 163 V HA 0.567 4.685 4.120 -0.002 0.000 0.309 163 V C -1.270 174.944 176.094 0.201 0.000 1.077 163 V CA -1.045 61.358 62.300 0.171 0.000 0.910 163 V CB 1.974 33.938 31.823 0.235 0.000 1.008 163 V HN 0.996 nan 8.190 nan 0.000 0.424 164 N N 3.441 122.288 118.700 0.246 0.000 2.308 164 N HA 0.743 5.482 4.740 -0.002 0.000 0.283 164 N C -1.340 174.365 175.510 0.324 0.000 1.105 164 N CA -0.430 52.678 53.050 0.098 0.000 0.840 164 N CB 3.256 41.727 38.487 -0.026 0.000 1.633 164 N HN 0.637 nan 8.380 nan 0.000 0.476 165 F N -1.813 118.096 119.950 -0.070 0.000 2.807 165 F HA 0.575 5.101 4.527 -0.002 0.000 0.316 165 F C -1.742 173.987 175.800 -0.118 0.000 1.162 165 F CA -1.027 56.956 58.000 -0.028 0.000 0.910 165 F CB 1.214 40.173 39.000 -0.068 0.000 1.314 165 F HN 0.299 nan 8.300 nan 0.000 0.454 166 K N 2.381 122.815 120.400 0.056 0.000 2.376 166 K HA 0.615 4.934 4.320 -0.002 0.000 0.257 166 K C -1.335 175.192 176.600 -0.121 0.000 0.939 166 K CA -0.787 55.454 56.287 -0.076 0.000 0.809 166 K CB 2.191 34.677 32.500 -0.023 0.000 1.121 166 K HN 0.446 nan 8.250 nan 0.000 0.425 167 I N 3.561 123.947 120.570 -0.307 0.000 2.385 167 I HA 0.253 4.422 4.170 -0.002 0.000 0.294 167 I C 0.330 176.254 176.117 -0.322 0.000 0.988 167 I CA -0.685 60.258 61.300 -0.595 0.000 1.265 167 I CB 1.346 38.950 38.000 -0.660 0.000 1.388 167 I HN 0.601 nan 8.210 nan 0.000 0.480 168 R N 5.143 125.584 120.500 -0.099 0.000 2.275 168 R HA 0.449 4.788 4.340 -0.002 0.000 0.326 168 R C -0.914 175.281 176.300 -0.175 0.000 0.973 168 R CA -0.614 55.437 56.100 -0.083 0.000 0.854 168 R CB 0.684 30.994 30.300 0.017 0.000 1.156 168 R HN 0.444 nan 8.270 nan 0.000 0.487 169 H N 2.758 121.834 119.070 0.010 0.000 2.604 169 H HA 0.162 4.717 4.556 -0.002 0.000 0.306 169 H C -0.336 175.010 175.328 0.031 0.000 1.075 169 H CA -0.621 55.435 56.048 0.013 0.000 1.357 169 H CB 0.937 30.756 29.762 0.096 0.000 1.426 169 H HN 0.626 nan 8.280 nan 0.000 0.470 170 N N 3.523 122.304 118.700 0.136 0.000 2.483 170 N HA 0.102 4.841 4.740 -0.002 0.000 0.264 170 N C 0.089 175.663 175.510 0.107 0.000 1.197 170 N CA -0.118 52.988 53.050 0.094 0.000 0.927 170 N CB 1.118 39.646 38.487 0.068 0.000 1.065 170 N HN 0.392 nan 8.380 nan 0.000 0.461 171 I N 1.490 122.111 120.570 0.086 0.000 2.488 171 I HA 0.013 4.182 4.170 -0.002 0.000 0.299 171 I C 1.821 177.976 176.117 0.063 0.000 0.984 171 I CA -0.474 60.872 61.300 0.076 0.000 1.250 171 I CB 1.454 39.494 38.000 0.066 0.000 1.389 171 I HN 0.694 nan 8.210 nan 0.000 0.488 172 E N 2.726 122.962 120.200 0.061 0.000 2.273 172 E HA -0.266 4.083 4.350 -0.002 0.000 0.198 172 E C 0.547 177.173 176.600 0.043 0.000 1.002 172 E CA 1.465 57.898 56.400 0.054 0.000 0.828 172 E CB -0.259 29.472 29.700 0.052 0.000 0.747 172 E HN 0.776 nan 8.360 nan 0.000 0.491 173 D N -0.371 120.053 120.400 0.039 0.000 2.328 173 D HA 0.093 4.732 4.640 -0.002 0.000 0.221 173 D C 1.329 177.648 176.300 0.031 0.000 1.072 173 D CA 0.516 54.535 54.000 0.032 0.000 0.850 173 D CB 0.440 41.257 40.800 0.029 0.000 0.922 173 D HN 0.354 nan 8.370 nan 0.000 0.516 174 G N -0.590 108.231 108.800 0.035 0.000 2.217 174 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.246 174 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.246 174 G C 0.477 175.395 174.900 0.030 0.000 0.990 174 G CA 0.361 45.480 45.100 0.031 0.000 0.627 174 G HN 0.619 nan 8.290 nan 0.000 0.522 175 S N -1.253 114.468 115.700 0.034 0.000 2.632 175 S HA 0.716 5.185 4.470 -0.002 0.000 0.267 175 S C 0.299 174.925 174.600 0.044 0.000 1.193 175 S CA 0.373 58.594 58.200 0.035 0.000 1.003 175 S CB 1.292 64.513 63.200 0.035 0.000 1.073 175 S HN 0.982 nan 8.310 nan 0.000 0.553 176 V N 2.167 122.109 119.914 0.047 0.000 2.709 176 V HA 0.448 4.566 4.120 -0.002 0.000 0.308 176 V C -0.889 175.252 176.094 0.079 0.000 1.062 176 V CA -0.710 61.625 62.300 0.059 0.000 0.901 176 V CB 1.661 33.507 31.823 0.037 0.000 1.003 176 V HN 0.826 nan 8.190 nan 0.000 0.425 177 Q N 4.175 124.049 119.800 0.124 0.000 2.430 177 Q HA 0.417 4.756 4.340 -0.002 0.000 0.245 177 Q C -0.980 175.121 176.000 0.168 0.000 1.021 177 Q CA -0.171 55.735 55.803 0.172 0.000 0.867 177 Q CB 1.101 29.985 28.738 0.244 0.000 1.210 177 Q HN 0.689 nan 8.270 nan 0.000 0.487 178 L N 2.969 124.251 121.223 0.098 0.000 2.397 178 L HA 0.677 5.016 4.340 -0.002 0.000 0.271 178 L C -0.937 175.924 176.870 -0.014 0.000 1.148 178 L CA 0.185 55.041 54.840 0.026 0.000 0.825 178 L CB 0.692 42.755 42.059 0.007 0.000 1.117 178 L HN 0.822 nan 8.230 nan 0.000 0.456 179 A N 4.929 127.670 122.820 -0.131 0.000 2.702 179 A HA 0.303 4.622 4.320 -0.002 0.000 0.305 179 A C -0.555 176.904 177.584 -0.208 0.000 1.213 179 A CA -0.706 51.116 52.037 -0.358 0.000 0.745 179 A CB 0.153 18.872 19.000 -0.467 0.000 1.161 179 A HN 0.733 nan 8.150 nan 0.000 0.445 180 D N 1.935 122.237 120.400 -0.163 0.000 2.401 180 D HA 0.153 4.792 4.640 -0.002 0.000 0.254 180 D C -0.541 175.586 176.300 -0.287 0.000 1.192 180 D CA 0.975 54.894 54.000 -0.135 0.000 0.885 180 D CB 0.483 41.344 40.800 0.101 0.000 1.147 180 D HN 0.547 nan 8.370 nan 0.000 0.478 181 H N 1.943 120.587 119.070 -0.709 0.000 2.488 181 H HA 0.261 4.816 4.556 -0.002 0.000 0.322 181 H C -0.759 174.090 175.328 -0.799 0.000 1.078 181 H CA -0.231 55.342 56.048 -0.790 0.000 1.260 181 H CB 0.487 29.335 29.762 -1.522 0.000 1.425 181 H HN 0.292 nan 8.280 nan 0.000 0.471 182 Y N 1.784 122.015 120.300 -0.116 0.000 2.338 182 Y HA 0.280 4.829 4.550 -0.002 0.000 0.328 182 Y C 0.107 176.015 175.900 0.012 0.000 0.965 182 Y CA -0.608 57.487 58.100 -0.008 0.000 1.208 182 Y CB 1.441 39.936 38.460 0.057 0.000 1.132 182 Y HN 0.547 nan 8.280 nan 0.000 0.469 183 Q N 2.839 122.733 119.800 0.157 0.000 2.377 183 Q HA 0.534 4.873 4.340 -0.002 0.000 0.271 183 Q C -1.582 174.493 176.000 0.125 0.000 1.077 183 Q CA -0.976 54.924 55.803 0.162 0.000 0.820 183 Q CB 2.379 31.259 28.738 0.236 0.000 1.347 183 Q HN 0.752 nan 8.270 nan 0.000 0.444 184 Q N 2.437 122.298 119.800 0.102 0.000 2.285 184 Q HA 0.431 4.770 4.340 -0.002 0.000 0.269 184 Q C -1.834 174.191 176.000 0.040 0.000 1.030 184 Q CA -0.566 55.264 55.803 0.045 0.000 0.788 184 Q CB 1.578 30.346 28.738 0.051 0.000 1.266 184 Q HN 0.654 nan 8.270 nan 0.000 0.438 185 N N 1.328 119.987 118.700 -0.068 0.000 2.284 185 N HA 0.588 5.327 4.740 -0.002 0.000 0.300 185 N C -1.215 174.263 175.510 -0.052 0.000 1.047 185 N CA -0.257 52.770 53.050 -0.038 0.000 0.821 185 N CB 2.209 40.590 38.487 -0.178 0.000 1.337 185 N HN 0.661 nan 8.380 nan 0.000 0.482 189 G N 0.417 109.252 108.800 0.059 0.000 2.562 189 G HA2 0.191 4.150 3.960 -0.002 0.000 0.275 189 G HA3 0.191 4.150 3.960 -0.002 0.000 0.275 189 G C -0.203 174.722 174.900 0.041 0.000 1.196 189 G CA 0.240 45.365 45.100 0.042 0.000 0.908 189 G HN 0.137 nan 8.290 nan 0.000 0.524 190 D N -0.971 119.447 120.400 0.031 0.000 2.328 190 D HA 0.202 4.841 4.640 -0.002 0.000 0.221 190 D C 1.476 177.790 176.300 0.023 0.000 1.072 190 D CA 0.313 54.330 54.000 0.029 0.000 0.850 190 D CB -0.175 40.639 40.800 0.024 0.000 0.922 190 D HN 0.454 nan 8.370 nan 0.000 0.516 194 L N 2.272 123.478 121.223 -0.028 0.000 2.260 194 L HA 0.669 5.008 4.340 -0.002 0.000 0.289 194 L C 0.073 177.011 176.870 0.113 0.000 1.057 194 L CA 0.237 55.077 54.840 0.000 0.000 0.811 194 L CB 0.480 42.490 42.059 -0.081 0.000 1.184 194 L HN 0.649 nan 8.230 nan 0.000 0.429 198 N N 1.251 119.983 118.700 0.054 0.000 2.518 198 N HA 0.292 5.031 4.740 -0.002 0.000 0.266 198 N C -0.110 175.507 175.510 0.179 0.000 1.196 198 N CA 0.438 53.558 53.050 0.117 0.000 0.947 198 N CB 0.312 38.856 38.487 0.095 0.000 1.098 198 N HN 0.454 nan 8.380 nan 0.000 0.450 199 H N -0.969 118.125 119.070 0.040 0.000 2.863 199 H HA 0.340 4.894 4.556 -0.002 0.000 0.274 199 H C -1.503 173.880 175.328 0.093 0.000 1.457 199 H CA -0.815 55.234 56.048 0.001 0.000 1.151 199 H CB 0.618 30.290 29.762 -0.151 0.000 1.844 199 H HN 0.532 nan 8.280 nan 0.000 0.562 200 Y N -0.357 119.842 120.300 -0.168 0.000 2.625 200 Y HA 0.692 5.241 4.550 -0.002 0.000 0.338 200 Y C -1.839 173.901 175.900 -0.265 0.000 1.123 200 Y CA -1.485 56.400 58.100 -0.358 0.000 1.046 200 Y CB 1.379 39.529 38.460 -0.517 0.000 1.299 200 Y HN 0.554 nan 8.280 nan 0.000 0.464 201 L N 2.651 123.791 121.223 -0.138 0.000 2.307 201 L HA 0.547 4.886 4.340 -0.002 0.000 0.284 201 L C -0.021 176.828 176.870 -0.036 0.000 1.023 201 L CA -0.987 53.762 54.840 -0.151 0.000 0.810 201 L CB 1.939 43.894 42.059 -0.173 0.000 1.231 201 L HN 0.804 nan 8.230 nan 0.000 0.423 202 S N 1.981 117.679 115.700 -0.002 0.000 2.452 202 S HA 0.507 4.976 4.470 -0.002 0.000 0.284 202 S C -0.050 174.552 174.600 0.004 0.000 1.171 202 S CA -0.522 57.707 58.200 0.047 0.000 1.064 202 S CB 0.491 63.747 63.200 0.093 0.000 0.967 202 S HN 0.707 nan 8.310 nan 0.000 0.484 203 T N 2.257 116.812 114.554 0.003 0.000 2.932 203 T HA 0.752 5.101 4.350 -0.002 0.000 0.289 203 T C -1.042 173.706 174.700 0.080 0.000 1.039 203 T CA -0.835 61.285 62.100 0.034 0.000 1.024 203 T CB 1.552 70.428 68.868 0.012 0.000 1.090 203 T HN 0.777 nan 8.240 nan 0.000 0.496 204 Q N 0.459 120.329 119.800 0.118 0.000 2.352 204 Q HA 0.634 4.973 4.340 -0.002 0.000 0.270 204 Q C -1.860 174.226 176.000 0.144 0.000 1.006 204 Q CA -0.978 54.909 55.803 0.141 0.000 0.880 204 Q CB 1.761 30.580 28.738 0.134 0.000 1.392 204 Q HN 0.622 nan 8.270 nan 0.000 0.401 205 S N 0.691 116.480 115.700 0.149 0.000 2.541 205 S HA 0.909 5.378 4.470 -0.002 0.000 0.280 205 S C -1.364 173.281 174.600 0.075 0.000 1.112 205 S CA -0.580 57.652 58.200 0.053 0.000 0.925 205 S CB 1.928 65.064 63.200 -0.107 0.000 1.067 205 S HN 0.830 nan 8.310 nan 0.000 0.479 206 A N 2.812 125.644 122.820 0.021 0.000 2.330 206 A HA 0.788 5.107 4.320 -0.002 0.000 0.313 206 A C -0.924 176.638 177.584 -0.036 0.000 1.124 206 A CA -0.635 51.416 52.037 0.023 0.000 0.774 206 A CB 0.499 19.530 19.000 0.052 0.000 1.198 206 A HN 0.764 nan 8.150 nan 0.000 0.465 207 L N 2.339 123.512 121.223 -0.082 0.000 2.322 207 L HA 0.769 5.107 4.340 -0.002 0.000 0.279 207 L C 0.479 177.343 176.870 -0.009 0.000 1.036 207 L CA -0.414 54.319 54.840 -0.179 0.000 0.807 207 L CB 1.854 43.565 42.059 -0.581 0.000 1.226 207 L HN 0.909 nan 8.230 nan 0.000 0.433 208 S N 1.337 117.108 115.700 0.119 0.000 2.656 208 S HA 0.707 5.176 4.470 -0.002 0.000 0.273 208 S C -1.129 173.564 174.600 0.154 0.000 1.168 208 S CA -1.096 57.223 58.200 0.199 0.000 0.817 208 S CB 2.444 65.699 63.200 0.091 0.000 1.146 208 S HN 0.434 nan 8.310 nan 0.000 0.475 209 K N 0.596 121.045 120.400 0.082 0.000 2.267 209 K HA 0.642 4.961 4.320 -0.002 0.000 0.246 209 K C -0.817 175.906 176.600 0.204 0.000 0.954 209 K CA -0.605 55.708 56.287 0.045 0.000 0.824 209 K CB 1.445 33.910 32.500 -0.058 0.000 1.167 209 K HN 0.698 nan 8.250 nan 0.000 0.431 213 E N 1.806 121.886 120.200 -0.199 0.000 2.146 213 E HA 0.283 4.632 4.350 -0.002 0.000 0.282 213 E C 0.468 176.953 176.600 -0.192 0.000 0.989 213 E CA -0.270 55.941 56.400 -0.314 0.000 0.799 213 E CB 0.664 29.887 29.700 -0.795 0.000 1.088 213 E HN -0.057 nan 8.360 nan 0.000 0.397 214 K N 3.340 123.679 120.400 -0.101 0.000 2.262 214 K HA 0.140 4.459 4.320 -0.002 0.000 0.200 214 K C 0.257 176.868 176.600 0.017 0.000 1.049 214 K CA 0.324 56.594 56.287 -0.027 0.000 0.979 214 K CB 0.109 32.598 32.500 -0.018 0.000 0.773 214 K HN 0.409 nan 8.250 nan 0.000 0.474 215 R N 1.716 122.223 120.500 0.012 0.000 2.679 215 R HA 0.046 4.385 4.340 -0.002 0.000 0.269 215 R C 0.065 176.491 176.300 0.210 0.000 1.076 215 R CA -0.490 55.663 56.100 0.089 0.000 1.160 215 R CB 0.221 30.571 30.300 0.083 0.000 1.054 215 R HN -0.046 nan 8.270 nan 0.000 0.507 216 D N 1.994 122.547 120.400 0.256 0.000 2.450 216 D HA -0.027 4.612 4.640 -0.002 0.000 0.247 216 D C -0.361 176.288 176.300 0.582 0.000 1.162 216 D CA 0.829 55.065 54.000 0.393 0.000 0.879 216 D CB 0.338 41.331 40.800 0.322 0.000 1.163 216 D HN 0.554 nan 8.370 nan 0.000 0.472 217 H N 1.535 120.734 119.070 0.215 0.000 2.918 217 H HA 0.539 5.094 4.556 -0.001 0.000 0.303 217 H C -1.657 173.153 175.328 -0.864 0.000 1.380 217 H CA -1.112 54.795 56.048 -0.236 0.000 1.134 217 H CB 0.925 30.621 29.762 -0.109 0.000 1.842 217 H HN 0.423 nan 8.280 nan 0.000 0.533 218 M N 2.018 120.997 119.600 -1.036 0.000 2.322 218 M HA 0.452 4.931 4.480 -0.002 0.000 0.286 218 M C -2.141 174.035 176.300 -0.207 0.000 1.111 218 M CA -0.740 54.115 55.300 -0.742 0.000 0.941 218 M CB 2.086 34.134 32.600 -0.920 0.000 1.671 218 M HN 0.372 nan 8.290 nan 0.000 0.470 219 V N 5.263 125.125 119.914 -0.087 0.000 2.370 219 V HA 0.561 4.680 4.120 -0.002 0.000 0.283 219 V C -0.984 175.097 176.094 -0.022 0.000 1.023 219 V CA -0.702 61.584 62.300 -0.025 0.000 0.857 219 V CB 1.523 33.354 31.823 0.013 0.000 0.985 219 V HN 0.749 nan 8.190 nan 0.000 0.443 220 L N 6.583 127.794 121.223 -0.021 0.000 2.341 220 L HA 0.754 5.092 4.340 -0.002 0.000 0.278 220 L C -1.086 175.731 176.870 -0.089 0.000 1.005 220 L CA -0.478 54.346 54.840 -0.027 0.000 0.818 220 L CB 1.643 43.760 42.059 0.096 0.000 1.259 220 L HN 0.605 nan 8.230 nan 0.000 0.418 221 L N 4.804 125.962 121.223 -0.109 0.000 2.343 221 L HA 0.647 4.986 4.340 -0.002 0.000 0.278 221 L C -0.991 175.741 176.870 -0.230 0.000 0.996 221 L CA 0.100 54.828 54.840 -0.186 0.000 0.831 221 L CB 1.391 43.381 42.059 -0.114 0.000 1.232 221 L HN 0.823 nan 8.230 nan 0.000 0.413 222 E N 4.025 123.997 120.200 -0.380 0.000 2.314 222 E HA 0.527 4.876 4.350 -0.002 0.000 0.272 222 E C -1.918 174.390 176.600 -0.486 0.000 0.884 222 E CA -0.613 55.609 56.400 -0.297 0.000 0.753 222 E CB 1.479 31.080 29.700 -0.165 0.000 1.213 222 E HN 0.500 nan 8.360 nan 0.000 0.432 223 F N 2.397 122.352 119.950 0.007 0.000 2.529 223 F HA 0.521 5.047 4.527 -0.002 0.000 0.320 223 F C -0.649 175.153 175.800 0.004 0.000 1.118 223 F CA -0.689 57.322 58.000 0.018 0.000 0.915 223 F CB 2.094 41.108 39.000 0.023 0.000 1.161 223 F HN 0.139 nan 8.300 nan 0.000 0.445 224 V N 1.661 121.679 119.914 0.174 0.000 2.733 224 V HA 0.673 4.792 4.120 -0.002 0.000 0.306 224 V C -0.656 175.454 176.094 0.026 0.000 1.084 224 V CA -0.687 61.650 62.300 0.061 0.000 0.905 224 V CB 2.166 33.984 31.823 -0.007 0.000 1.010 224 V HN 0.777 nan 8.190 nan 0.000 0.424 225 T N 3.013 117.546 114.554 -0.035 0.000 2.921 225 T HA 0.768 5.117 4.350 -0.002 0.000 0.297 225 T C -0.172 174.389 174.700 -0.231 0.000 1.013 225 T CA 0.181 62.218 62.100 -0.104 0.000 0.990 225 T CB 1.509 70.347 68.868 -0.050 0.000 1.023 225 T HN 1.243 nan 8.240 nan 0.000 0.447 226 A N 3.017 125.585 122.820 -0.420 0.000 2.386 226 A HA 0.855 5.174 4.320 -0.002 0.000 0.248 226 A C 0.602 177.928 177.584 -0.430 0.000 1.082 226 A CA 0.194 51.891 52.037 -0.566 0.000 0.789 226 A CB -0.178 18.098 19.000 -1.206 0.000 1.025 226 A HN 1.743 nan 8.150 nan 0.000 0.490 227 A N -0.552 121.952 122.820 -0.527 0.000 2.511 227 A HA 0.762 5.080 4.320 -0.002 0.000 0.293 227 A C 0.495 177.635 177.584 -0.741 0.000 1.098 227 A CA 0.037 51.746 52.037 -0.547 0.000 0.643 227 A CB -0.106 18.594 19.000 -0.500 0.000 1.302 227 A HN 2.647 nan 8.150 nan 0.000 0.446 228 G N -1.355 107.200 108.800 -0.409 0.000 2.163 228 G HA2 -0.036 3.923 3.960 -0.002 0.000 0.213 228 G HA3 -0.036 3.923 3.960 -0.002 0.000 0.213 228 G C -0.038 174.881 174.900 0.031 0.000 0.991 228 G CA 0.346 45.389 45.100 -0.094 0.000 0.653 228 G HN 1.191 nan 8.290 nan 0.000 0.518 229 I N 0.000 120.586 120.570 0.026 0.000 2.984 229 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 229 I CA 0.000 61.352 61.300 0.086 0.000 1.566 229 I CB 0.000 38.018 38.000 0.030 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494