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 1uy0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVIATIQAED HSQQSGTQQE TTTDTGGGKN VGYIDAGDWL SYAGTPVNIP DATA SEQUENCE SSGSYLIEYR VASQNGGGSL TFEEAGGAPV HGTIAIPATG GWQTWTTIQH DATA SEQUENCE TVNLSAGSHQ FGIKANAGGW NLNWIRINKT H 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 V N 3.818 123.727 119.914 -0.008 0.000 2.470 2 V HA 0.150 4.269 4.120 -0.000 0.000 0.276 2 V C 1.417 177.515 176.094 0.006 0.000 1.040 2 V CA -0.208 62.084 62.300 -0.014 0.000 1.008 2 V CB 0.977 32.769 31.823 -0.051 0.000 0.990 2 V HN 0.419 nan 8.190 nan 0.000 0.477 3 I N 3.383 123.969 120.570 0.026 0.000 2.429 3 I HA 0.260 4.430 4.170 -0.000 0.000 0.247 3 I C 1.012 177.140 176.117 0.017 0.000 1.099 3 I CA 1.165 62.489 61.300 0.040 0.000 1.422 3 I CB -0.272 37.765 38.000 0.061 0.000 1.112 3 I HN 0.715 nan 8.210 nan 0.000 0.430 4 A N -0.132 122.687 122.820 -0.002 0.000 2.566 4 A HA 0.629 4.948 4.320 -0.000 0.000 0.297 4 A C -0.643 176.908 177.584 -0.056 0.000 1.059 4 A CA -0.344 51.687 52.037 -0.009 0.000 0.691 4 A CB 1.008 20.034 19.000 0.044 0.000 1.282 4 A HN 0.058 nan 8.150 nan 0.000 0.401 5 T N 2.149 116.653 114.554 -0.083 0.000 2.779 5 T HA 0.617 4.967 4.350 -0.000 0.000 0.280 5 T C -0.455 174.202 174.700 -0.072 0.000 0.987 5 T CA 0.037 62.059 62.100 -0.129 0.000 0.966 5 T CB 0.469 69.182 68.868 -0.259 0.000 0.933 5 T HN 0.430 nan 8.240 nan 0.000 0.442 6 I N 3.440 123.986 120.570 -0.041 0.000 2.410 6 I HA 0.231 4.401 4.170 -0.000 0.000 0.286 6 I C 0.075 176.222 176.117 0.050 0.000 1.009 6 I CA -1.014 60.267 61.300 -0.032 0.000 1.111 6 I CB 1.649 39.553 38.000 -0.159 0.000 1.262 6 I HN 0.324 nan 8.210 nan 0.000 0.443 7 Q N 3.977 123.833 119.800 0.094 0.000 2.311 7 Q HA 0.151 4.491 4.340 -0.000 0.000 0.272 7 Q C 1.011 177.157 176.000 0.243 0.000 1.012 7 Q CA 0.009 55.922 55.803 0.184 0.000 0.891 7 Q CB 1.419 30.237 28.738 0.133 0.000 1.201 7 Q HN 0.857 nan 8.270 nan 0.000 0.391 8 A N 3.663 126.662 122.820 0.297 0.000 1.972 8 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 8 A C 1.609 179.528 177.584 0.559 0.000 1.169 8 A CA 1.589 53.881 52.037 0.426 0.000 0.635 8 A CB -0.177 19.043 19.000 0.366 0.000 0.810 8 A HN 0.782 nan 8.150 nan 0.000 0.446 9 E N 0.285 120.705 120.200 0.368 0.000 2.418 9 E HA -0.141 4.209 4.350 -0.000 0.000 0.197 9 E C -0.500 176.141 176.600 0.068 0.000 1.026 9 E CA 0.888 57.447 56.400 0.266 0.000 0.862 9 E CB -0.447 29.336 29.700 0.138 0.000 0.799 9 E HN 0.417 nan 8.360 nan 0.000 0.518 10 D N 2.139 122.677 120.400 0.231 0.000 2.870 10 D HA 0.074 4.714 4.640 -0.000 0.000 0.241 10 D C -0.385 176.106 176.300 0.317 0.000 1.234 10 D CA -0.054 54.047 54.000 0.168 0.000 0.844 10 D CB -0.790 40.118 40.800 0.180 0.000 1.051 10 D HN 0.498 nan 8.370 nan 0.000 0.469 11 H N -2.335 116.875 119.070 0.234 0.000 2.562 11 H HA 0.341 4.897 4.556 -0.000 0.000 0.352 11 H C 1.340 176.673 175.328 0.009 0.000 1.125 11 H CA -0.629 55.400 56.048 -0.031 0.000 1.379 11 H CB 0.980 30.581 29.762 -0.267 0.000 1.464 11 H HN -0.170 nan 8.280 nan 0.000 0.563 12 S N 1.087 116.862 115.700 0.126 0.000 2.446 12 S HA -0.037 4.433 4.470 -0.000 0.000 0.225 12 S C 0.636 175.321 174.600 0.141 0.000 1.016 12 S CA 0.333 58.599 58.200 0.110 0.000 0.943 12 S CB 0.054 63.318 63.200 0.105 0.000 0.786 12 S HN 0.793 nan 8.310 nan 0.000 0.508 13 Q N 0.088 120.006 119.800 0.197 0.000 2.462 13 Q HA 0.522 4.862 4.340 -0.000 0.000 0.285 13 Q C -2.001 174.062 176.000 0.105 0.000 1.035 13 Q CA -0.814 55.118 55.803 0.215 0.000 0.799 13 Q CB 1.784 30.718 28.738 0.326 0.000 1.452 13 Q HN 0.445 nan 8.270 nan 0.000 0.404 14 Q N -0.314 119.341 119.800 -0.243 0.000 2.590 14 Q HA 0.750 5.090 4.340 -0.000 0.000 0.295 14 Q C -1.799 173.500 176.000 -1.168 0.000 0.973 14 Q CA -0.766 54.578 55.803 -0.765 0.000 0.768 14 Q CB 2.037 30.354 28.738 -0.701 0.000 1.479 14 Q HN 0.322 nan 8.270 nan 0.000 0.419 15 S N -0.835 114.047 115.700 -1.363 0.000 2.619 15 S HA 0.649 5.119 4.470 -0.000 0.000 0.280 15 S C 0.247 174.502 174.600 -0.576 0.000 1.150 15 S CA 0.328 57.927 58.200 -1.001 0.000 0.978 15 S CB 0.804 63.198 63.200 -1.343 0.000 1.041 15 S HN 1.857 nan 8.310 nan 0.000 0.485 16 G N 2.800 111.392 108.800 -0.347 0.000 2.176 16 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.253 16 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.253 16 G C 0.287 175.085 174.900 -0.170 0.000 0.979 16 G CA 0.796 45.765 45.100 -0.218 0.000 0.641 16 G HN 1.511 nan 8.290 nan 0.000 0.530 17 T N -2.974 111.468 114.554 -0.186 0.000 2.927 17 T HA 0.755 5.104 4.350 -0.000 0.000 0.286 17 T C -0.553 174.116 174.700 -0.051 0.000 1.040 17 T CA 0.248 62.280 62.100 -0.114 0.000 1.010 17 T CB 2.631 71.404 68.868 -0.158 0.000 1.177 17 T HN 0.827 nan 8.240 nan 0.000 0.546 18 Q N 0.513 120.331 119.800 0.030 0.000 2.340 18 Q HA 0.361 4.701 4.340 -0.000 0.000 0.276 18 Q C -1.201 174.862 176.000 0.105 0.000 1.048 18 Q CA -0.817 55.020 55.803 0.055 0.000 0.832 18 Q CB 2.212 30.960 28.738 0.017 0.000 1.373 18 Q HN 0.893 nan 8.270 nan 0.000 0.409 19 Q N 1.986 121.845 119.800 0.098 0.000 2.312 19 Q HA 0.432 4.772 4.340 -0.000 0.000 0.236 19 Q C -0.901 175.156 176.000 0.094 0.000 0.965 19 Q CA -0.389 55.477 55.803 0.106 0.000 0.894 19 Q CB 1.352 30.148 28.738 0.097 0.000 1.225 19 Q HN 0.643 nan 8.270 nan 0.000 0.478 20 E N 0.076 120.334 120.200 0.096 0.000 2.412 20 E HA 0.325 4.675 4.350 -0.000 0.000 0.279 20 E C -1.244 175.411 176.600 0.090 0.000 0.984 20 E CA -1.027 55.427 56.400 0.089 0.000 0.788 20 E CB 1.233 30.990 29.700 0.095 0.000 1.277 20 E HN 0.534 nan 8.360 nan 0.000 0.455 21 T N 1.517 116.119 114.554 0.080 0.000 2.916 21 T HA 0.161 4.511 4.350 -0.000 0.000 0.303 21 T C -0.171 174.597 174.700 0.113 0.000 1.025 21 T CA 0.358 62.505 62.100 0.079 0.000 1.142 21 T CB 0.900 69.807 68.868 0.065 0.000 0.947 21 T HN 0.448 nan 8.240 nan 0.000 0.544 22 T N 1.007 115.619 114.554 0.098 0.000 2.895 22 T HA 0.427 4.777 4.350 -0.000 0.000 0.283 22 T C 1.225 175.987 174.700 0.103 0.000 1.014 22 T CA -0.693 61.488 62.100 0.136 0.000 1.037 22 T CB 0.910 69.775 68.868 -0.006 0.000 1.006 22 T HN 0.679 nan 8.240 nan 0.000 0.468 23 T N 0.630 115.296 114.554 0.187 0.000 3.105 23 T HA 0.217 4.567 4.350 -0.000 0.000 0.253 23 T C 0.477 175.246 174.700 0.116 0.000 1.047 23 T CA -0.477 61.709 62.100 0.144 0.000 0.944 23 T CB -0.130 68.839 68.868 0.168 0.000 1.016 23 T HN 0.541 nan 8.240 nan 0.000 0.544 24 D N 2.795 123.182 120.400 -0.021 0.000 2.364 24 D HA 0.067 4.707 4.640 -0.000 0.000 0.236 24 D C 0.036 176.286 176.300 -0.084 0.000 1.221 24 D CA 0.413 54.282 54.000 -0.218 0.000 0.891 24 D CB 0.712 40.941 40.800 -0.952 0.000 1.190 24 D HN 0.156 nan 8.370 nan 0.000 0.449 25 T N 1.671 116.209 114.554 -0.027 0.000 2.849 25 T HA 0.379 4.729 4.350 -0.000 0.000 0.289 25 T C 1.254 175.953 174.700 -0.002 0.000 1.010 25 T CA 0.785 62.892 62.100 0.010 0.000 1.161 25 T CB 0.221 69.116 68.868 0.044 0.000 0.989 25 T HN 0.632 nan 8.240 nan 0.000 0.523 26 G N 2.087 110.885 108.800 -0.003 0.000 2.217 26 G HA2 0.041 4.001 3.960 -0.000 0.000 0.246 26 G HA3 0.041 4.001 3.960 -0.000 0.000 0.246 26 G C 0.863 175.756 174.900 -0.012 0.000 0.990 26 G CA 0.253 45.346 45.100 -0.011 0.000 0.627 26 G HN 1.781 nan 8.290 nan 0.000 0.522 27 G N -0.375 108.415 108.800 -0.016 0.000 2.574 27 G HA2 0.350 4.310 3.960 -0.000 0.000 0.282 27 G HA3 0.350 4.310 3.960 -0.000 0.000 0.282 27 G C 1.360 176.253 174.900 -0.011 0.000 1.257 27 G CA 1.879 46.974 45.100 -0.009 0.000 0.956 27 G HN 2.799 nan 8.290 nan 0.000 0.560 28 G N -1.551 107.252 108.800 0.005 0.000 2.496 28 G HA2 0.234 4.194 3.960 -0.000 0.000 0.243 28 G HA3 0.234 4.194 3.960 -0.000 0.000 0.243 28 G C -0.210 174.704 174.900 0.024 0.000 1.176 28 G CA 1.072 46.181 45.100 0.014 0.000 0.940 28 G HN 1.563 nan 8.290 nan 0.000 0.573 29 K N 0.927 121.348 120.400 0.034 0.000 2.443 29 K HA 0.608 4.927 4.320 -0.000 0.000 0.251 29 K C -0.103 176.536 176.600 0.065 0.000 0.972 29 K CA -0.374 55.947 56.287 0.056 0.000 0.833 29 K CB 1.952 34.492 32.500 0.066 0.000 1.317 29 K HN 1.064 nan 8.250 nan 0.000 0.441 30 N N -2.189 116.574 118.700 0.105 0.000 2.381 30 N HA 0.440 5.180 4.740 -0.000 0.000 0.294 30 N C -1.020 174.589 175.510 0.165 0.000 1.216 30 N CA -0.874 52.268 53.050 0.153 0.000 0.803 30 N CB 1.150 39.800 38.487 0.271 0.000 1.372 30 N HN 0.079 nan 8.380 nan 0.000 0.500 31 V N 0.175 120.197 119.914 0.179 0.000 2.498 31 V HA 0.677 4.797 4.120 -0.000 0.000 0.279 31 V C 0.950 177.060 176.094 0.026 0.000 1.048 31 V CA 0.078 62.448 62.300 0.117 0.000 0.967 31 V CB 0.350 32.244 31.823 0.118 0.000 0.988 31 V HN 0.914 nan 8.190 nan 0.000 0.473 32 G N 2.052 110.830 108.800 -0.037 0.000 3.140 32 G HA2 0.543 4.503 3.960 -0.000 0.000 0.271 32 G HA3 0.543 4.503 3.960 -0.000 0.000 0.271 32 G C -0.941 173.833 174.900 -0.210 0.000 1.370 32 G CA -0.871 44.093 45.100 -0.226 0.000 1.014 32 G HN 0.616 nan 8.290 nan 0.000 0.541 33 Y N -1.527 118.594 120.300 -0.298 0.000 3.078 33 Y HA -0.185 4.365 4.550 -0.000 0.000 0.202 33 Y C 0.538 176.278 175.900 -0.268 0.000 1.322 33 Y CA 0.134 58.069 58.100 -0.273 0.000 1.118 33 Y CB -1.770 36.562 38.460 -0.214 0.000 1.343 33 Y HN 0.290 nan 8.280 nan 0.000 0.499 34 I N 1.468 121.848 120.570 -0.318 0.000 2.353 34 I HA 0.366 4.536 4.170 -0.000 0.000 0.293 34 I C 0.103 176.059 176.117 -0.268 0.000 0.992 34 I CA -0.200 60.864 61.300 -0.393 0.000 1.268 34 I CB 1.375 38.863 38.000 -0.854 0.000 1.387 34 I HN 0.195 nan 8.210 nan 0.000 0.478 35 D N 3.485 123.798 120.400 -0.146 0.000 2.579 35 D HA 0.520 5.160 4.640 -0.000 0.000 0.257 35 D C -0.575 175.736 176.300 0.018 0.000 1.176 35 D CA -0.628 53.348 54.000 -0.039 0.000 0.914 35 D CB 1.363 42.151 40.800 -0.020 0.000 1.431 35 D HN 0.605 nan 8.370 nan 0.000 0.454 36 A N 0.360 123.216 122.820 0.060 0.000 2.566 36 A HA 0.431 4.751 4.320 -0.000 0.000 0.245 36 A C 1.445 179.073 177.584 0.074 0.000 1.056 36 A CA 1.092 53.180 52.037 0.084 0.000 0.757 36 A CB -0.885 18.160 19.000 0.076 0.000 0.979 36 A HN 1.055 nan 8.150 nan 0.000 0.508 37 G N 2.333 111.197 108.800 0.106 0.000 2.279 37 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.223 37 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.223 37 G C 0.038 175.038 174.900 0.167 0.000 1.015 37 G CA 0.254 45.431 45.100 0.129 0.000 0.621 37 G HN 0.803 nan 8.290 nan 0.000 0.506 38 D N 0.977 121.423 120.400 0.076 0.000 2.368 38 D HA 0.544 5.184 4.640 -0.000 0.000 0.240 38 D C 0.868 177.246 176.300 0.130 0.000 1.169 38 D CA 0.923 54.908 54.000 -0.026 0.000 0.906 38 D CB 0.306 41.041 40.800 -0.109 0.000 1.187 38 D HN 0.676 nan 8.370 nan 0.000 0.435 39 W N -0.227 121.052 121.300 -0.036 0.000 3.066 39 W HA 0.575 5.234 4.660 -0.001 0.000 0.330 39 W C -2.194 174.265 176.519 -0.100 0.000 1.253 39 W CA -0.910 56.424 57.345 -0.020 0.000 1.187 39 W CB 0.499 29.961 29.460 0.004 0.000 1.434 39 W HN 0.100 nan 8.180 nan 0.000 0.572 40 L N 2.693 124.129 121.223 0.354 0.000 2.409 40 L HA 0.436 4.776 4.340 -0.000 0.000 0.272 40 L C -0.086 176.836 176.870 0.086 0.000 0.980 40 L CA -0.594 54.263 54.840 0.029 0.000 0.826 40 L CB 1.984 44.038 42.059 -0.008 0.000 1.268 40 L HN 0.457 nan 8.230 nan 0.000 0.407 41 S N 1.339 117.030 115.700 -0.016 0.000 2.472 41 S HA 0.555 5.025 4.470 -0.000 0.000 0.303 41 S C -0.580 173.801 174.600 -0.364 0.000 1.099 41 S CA -0.295 57.879 58.200 -0.044 0.000 1.077 41 S CB 0.663 63.959 63.200 0.161 0.000 1.031 41 S HN 0.470 nan 8.310 nan 0.000 0.487 42 Y N 2.998 123.465 120.300 0.278 0.000 2.734 42 Y HA 0.389 4.938 4.550 -0.001 0.000 0.278 42 Y C 1.681 177.686 175.900 0.175 0.000 1.108 42 Y CA -0.231 58.022 58.100 0.255 0.000 1.211 42 Y CB -0.146 38.504 38.460 0.317 0.000 1.182 42 Y HN 0.813 nan 8.280 nan 0.000 0.547 43 A N 0.249 123.175 122.820 0.176 0.000 2.019 43 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 43 A C 2.441 180.082 177.584 0.095 0.000 1.164 43 A CA 1.823 53.923 52.037 0.104 0.000 0.644 43 A CB -0.944 18.089 19.000 0.055 0.000 0.805 43 A HN 0.587 nan 8.150 nan 0.000 0.449 44 G N -0.740 108.129 108.800 0.116 0.000 2.509 44 G HA2 0.085 4.045 3.960 -0.000 0.000 0.218 44 G HA3 0.085 4.045 3.960 -0.000 0.000 0.218 44 G C 0.858 175.819 174.900 0.102 0.000 1.124 44 G CA 1.395 46.553 45.100 0.096 0.000 0.776 44 G HN 0.801 nan 8.290 nan 0.000 0.547 45 T N -0.177 114.464 114.554 0.144 0.000 3.327 45 T HA 0.559 4.909 4.350 -0.000 0.000 0.373 45 T C -2.988 171.786 174.700 0.123 0.000 1.589 45 T CA -1.958 60.222 62.100 0.134 0.000 1.497 45 T CB 2.087 71.058 68.868 0.171 0.000 1.032 45 T HN -0.133 nan 8.240 nan 0.000 0.640 46 P HA 0.340 nan 4.420 nan 0.000 0.269 46 P C -0.533 176.785 177.300 0.030 0.000 1.209 46 P CA -0.459 62.650 63.100 0.014 0.000 0.776 46 P CB 0.763 32.451 31.700 -0.020 0.000 0.876 47 V N 3.169 123.084 119.914 0.002 0.000 2.495 47 V HA 0.295 4.414 4.120 -0.000 0.000 0.298 47 V C 0.270 176.385 176.094 0.035 0.000 1.031 47 V CA -0.727 61.613 62.300 0.067 0.000 0.871 47 V CB 1.656 33.617 31.823 0.231 0.000 0.988 47 V HN 0.565 nan 8.190 nan 0.000 0.432 48 N N 4.521 123.245 118.700 0.041 0.000 2.434 48 N HA 0.300 5.040 4.740 -0.000 0.000 0.272 48 N C -1.160 174.366 175.510 0.028 0.000 1.040 48 N CA -0.482 52.589 53.050 0.036 0.000 0.956 48 N CB 1.055 39.558 38.487 0.026 0.000 1.108 48 N HN 0.426 nan 8.380 nan 0.000 0.481 49 I N 6.408 126.998 120.570 0.033 0.000 2.321 49 I HA 0.246 4.416 4.170 -0.000 0.000 0.291 49 I C -1.274 174.865 176.117 0.038 0.000 0.998 49 I CA -2.310 58.954 61.300 -0.060 0.000 1.227 49 I CB 1.263 39.153 38.000 -0.184 0.000 1.368 49 I HN 0.418 nan 8.210 nan 0.000 0.466 50 P HA -0.035 nan 4.420 nan 0.000 0.222 50 P C 0.042 177.410 177.300 0.112 0.000 1.153 50 P CA 0.821 63.979 63.100 0.098 0.000 0.798 50 P CB 0.489 32.253 31.700 0.107 0.000 0.796 51 S N -2.556 113.249 115.700 0.175 0.000 2.550 51 S HA 0.451 4.920 4.470 -0.000 0.000 0.270 51 S C -0.546 174.186 174.600 0.220 0.000 1.145 51 S CA -0.725 57.568 58.200 0.155 0.000 0.852 51 S CB 1.210 64.480 63.200 0.117 0.000 1.119 51 S HN -0.126 nan 8.310 nan 0.000 0.465 52 S N 0.988 116.783 115.700 0.157 0.000 2.549 52 S HA 0.765 5.235 4.470 -0.000 0.000 0.279 52 S C 0.756 175.454 174.600 0.164 0.000 1.321 52 S CA 0.481 58.783 58.200 0.170 0.000 1.054 52 S CB 0.444 63.710 63.200 0.111 0.000 0.899 52 S HN 1.595 nan 8.310 nan 0.000 0.497 53 G N 1.307 110.230 108.800 0.205 0.000 2.356 53 G HA2 0.208 4.168 3.960 -0.000 0.000 0.266 53 G HA3 0.208 4.168 3.960 -0.000 0.000 0.266 53 G C -0.891 174.057 174.900 0.079 0.000 1.312 53 G CA -0.610 44.543 45.100 0.089 0.000 0.922 53 G HN 0.699 nan 8.290 nan 0.000 0.480 54 S N -0.443 115.192 115.700 -0.109 0.000 2.499 54 S HA 0.712 5.182 4.470 -0.000 0.000 0.275 54 S C -1.043 173.316 174.600 -0.402 0.000 1.257 54 S CA -0.286 57.836 58.200 -0.129 0.000 1.050 54 S CB -0.029 63.100 63.200 -0.119 0.000 0.937 54 S HN 0.482 nan 8.310 nan 0.000 0.490 55 Y N 2.818 123.074 120.300 -0.073 0.000 2.499 55 Y HA 0.551 5.101 4.550 0.000 0.000 0.347 55 Y C -0.269 175.556 175.900 -0.124 0.000 0.987 55 Y CA -1.002 57.042 58.100 -0.092 0.000 1.044 55 Y CB 1.477 39.875 38.460 -0.104 0.000 1.245 55 Y HN 0.557 nan 8.280 nan 0.000 0.461 56 L N 4.620 125.841 121.223 -0.003 0.000 2.264 56 L HA 0.534 4.874 4.340 -0.000 0.000 0.289 56 L C -1.303 175.505 176.870 -0.103 0.000 1.044 56 L CA -0.310 54.498 54.840 -0.052 0.000 0.807 56 L CB 0.175 42.209 42.059 -0.041 0.000 1.192 56 L HN 0.366 nan 8.230 nan 0.000 0.425 57 I N 4.569 125.034 120.570 -0.174 0.000 2.339 57 I HA 0.405 4.574 4.170 -0.000 0.000 0.290 57 I C 0.036 175.935 176.117 -0.364 0.000 0.994 57 I CA -0.383 60.688 61.300 -0.382 0.000 1.191 57 I CB 1.087 38.708 38.000 -0.631 0.000 1.343 57 I HN 0.651 nan 8.210 nan 0.000 0.458 58 E N 5.646 125.574 120.200 -0.454 0.000 2.207 58 E HA 0.577 4.927 4.350 -0.000 0.000 0.270 58 E C -1.647 174.614 176.600 -0.565 0.000 0.927 58 E CA -0.618 55.599 56.400 -0.304 0.000 0.799 58 E CB 2.150 31.847 29.700 -0.005 0.000 1.172 58 E HN 0.358 nan 8.360 nan 0.000 0.404 59 Y N 0.576 120.804 120.300 -0.120 0.000 2.373 59 Y HA 0.373 4.923 4.550 -0.000 0.000 0.336 59 Y C -0.207 175.485 175.900 -0.346 0.000 0.979 59 Y CA -1.127 56.856 58.100 -0.195 0.000 1.080 59 Y CB 1.493 39.854 38.460 -0.166 0.000 1.190 59 Y HN 0.299 nan 8.280 nan 0.000 0.446 60 R N 3.104 123.292 120.500 -0.519 0.000 2.205 60 R HA 0.627 4.967 4.340 -0.000 0.000 0.342 60 R C -1.410 174.894 176.300 0.008 0.000 1.058 60 R CA -0.599 55.120 56.100 -0.634 0.000 0.904 60 R CB -0.049 29.178 30.300 -1.788 0.000 1.089 60 R HN 0.594 nan 8.270 nan 0.000 0.471 61 V N 0.684 120.731 119.914 0.222 0.000 3.001 61 V HA 1.025 5.144 4.120 -0.000 0.000 0.314 61 V C -0.791 175.310 176.094 0.011 0.000 1.099 61 V CA -0.947 61.513 62.300 0.268 0.000 0.989 61 V CB 2.003 33.873 31.823 0.078 0.000 1.040 61 V HN 0.747 nan 8.190 nan 0.000 0.434 62 A N 1.628 124.257 122.820 -0.319 0.000 2.486 62 A HA 0.933 5.253 4.320 -0.000 0.000 0.300 62 A C -0.557 176.868 177.584 -0.265 0.000 1.048 62 A CA -0.143 51.524 52.037 -0.617 0.000 0.696 62 A CB 1.931 20.054 19.000 -1.461 0.000 1.278 62 A HN 1.853 nan 8.150 nan 0.000 0.405 63 S N 0.558 116.060 115.700 -0.330 0.000 2.626 63 S HA 0.287 4.757 4.470 -0.000 0.000 0.275 63 S C 0.395 174.612 174.600 -0.639 0.000 1.175 63 S CA -0.181 57.789 58.200 -0.383 0.000 0.982 63 S CB 1.590 64.687 63.200 -0.172 0.000 1.093 63 S HN 0.863 nan 8.310 nan 0.000 0.472 64 Q N 3.262 122.345 119.800 -1.194 0.000 2.046 64 Q HA -0.004 4.335 4.340 -0.000 0.000 0.200 64 Q C 0.630 176.311 176.000 -0.533 0.000 0.975 64 Q CA 1.745 56.955 55.803 -0.989 0.000 0.836 64 Q CB -0.021 27.845 28.738 -1.453 0.000 0.896 64 Q HN 0.740 nan 8.270 nan 0.000 0.428 65 N N -0.933 117.502 118.700 -0.442 0.000 2.171 65 N HA 0.171 4.911 4.740 -0.000 0.000 0.212 65 N C 0.212 175.628 175.510 -0.157 0.000 1.184 65 N CA 0.802 53.713 53.050 -0.232 0.000 0.888 65 N CB 1.505 39.898 38.487 -0.156 0.000 1.038 65 N HN 0.346 nan 8.380 nan 0.000 0.517 66 G N 0.518 109.221 108.800 -0.163 0.000 2.698 66 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.233 66 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.233 66 G C 0.628 175.502 174.900 -0.044 0.000 1.352 66 G CA 0.083 45.121 45.100 -0.104 0.000 0.879 66 G HN 0.797 nan 8.290 nan 0.000 0.567 67 G N -2.085 106.687 108.800 -0.046 0.000 2.175 67 G HA2 0.274 4.234 3.960 -0.000 0.000 0.244 67 G HA3 0.274 4.234 3.960 -0.000 0.000 0.244 67 G C 1.565 176.471 174.900 0.010 0.000 0.982 67 G CA 1.130 46.220 45.100 -0.016 0.000 0.641 67 G HN 2.474 nan 8.290 nan 0.000 0.527 68 G N -0.250 108.553 108.800 0.005 0.000 2.537 68 G HA2 0.756 4.715 3.960 -0.000 0.000 0.273 68 G HA3 0.756 4.715 3.960 -0.000 0.000 0.273 68 G C 0.169 174.943 174.900 -0.210 0.000 1.189 68 G CA 0.901 46.016 45.100 0.025 0.000 0.881 68 G HN 1.740 nan 8.290 nan 0.000 0.535 69 S N -1.065 114.535 115.700 -0.168 0.000 2.565 69 S HA 0.697 5.167 4.470 -0.000 0.000 0.269 69 S C -1.054 173.443 174.600 -0.172 0.000 1.153 69 S CA -0.816 57.224 58.200 -0.267 0.000 0.835 69 S CB 1.615 64.736 63.200 -0.132 0.000 1.122 69 S HN 1.524 nan 8.310 nan 0.000 0.462 70 L N -1.715 119.349 121.223 -0.264 0.000 2.359 70 L HA 0.990 5.330 4.340 -0.000 0.000 0.256 70 L C -0.803 176.045 176.870 -0.036 0.000 1.026 70 L CA -0.576 54.216 54.840 -0.080 0.000 0.828 70 L CB 1.550 43.517 42.059 -0.153 0.000 1.406 70 L HN 0.657 nan 8.230 nan 0.000 0.413 71 T N 1.745 116.358 114.554 0.099 0.000 2.792 71 T HA 0.560 4.910 4.350 -0.000 0.000 0.280 71 T C -1.210 173.659 174.700 0.283 0.000 0.990 71 T CA 0.100 62.294 62.100 0.156 0.000 0.960 71 T CB 0.781 69.721 68.868 0.119 0.000 0.939 71 T HN 0.495 nan 8.240 nan 0.000 0.439 72 F N 4.686 124.752 119.950 0.194 0.000 2.415 72 F HA 0.571 5.098 4.527 -0.000 0.000 0.348 72 F C 0.342 176.278 175.800 0.225 0.000 1.119 72 F CA -0.910 57.258 58.000 0.280 0.000 1.069 72 F CB 0.568 39.809 39.000 0.402 0.000 1.124 72 F HN 0.729 nan 8.300 nan 0.000 0.472 73 E N 3.244 123.268 120.200 -0.293 0.000 2.435 73 E HA 0.353 4.703 4.350 -0.000 0.000 0.272 73 E C -1.450 174.977 176.600 -0.288 0.000 1.031 73 E CA -1.126 55.022 56.400 -0.420 0.000 0.872 73 E CB 1.084 30.666 29.700 -0.197 0.000 1.588 73 E HN 0.304 nan 8.360 nan 0.000 0.460 74 E N 0.283 120.325 120.200 -0.264 0.000 2.343 74 E HA 0.379 4.729 4.350 -0.000 0.000 0.269 74 E C -0.331 176.231 176.600 -0.064 0.000 1.047 74 E CA -0.284 56.086 56.400 -0.051 0.000 0.874 74 E CB 1.362 31.025 29.700 -0.062 0.000 1.033 74 E HN 0.582 nan 8.360 nan 0.000 0.409 75 A N 1.186 123.994 122.820 -0.020 0.000 2.567 75 A HA 0.356 4.676 4.320 -0.000 0.000 0.240 75 A C 1.293 178.792 177.584 -0.141 0.000 1.053 75 A CA 1.033 53.031 52.037 -0.066 0.000 0.755 75 A CB -0.407 18.580 19.000 -0.022 0.000 0.978 75 A HN 0.780 nan 8.150 nan 0.000 0.507 76 G N 0.894 109.549 108.800 -0.240 0.000 2.254 76 G HA2 0.185 4.145 3.960 -0.000 0.000 0.225 76 G HA3 0.185 4.145 3.960 -0.000 0.000 0.225 76 G C 1.518 176.288 174.900 -0.215 0.000 1.003 76 G CA 0.929 45.886 45.100 -0.238 0.000 0.622 76 G HN 2.764 nan 8.290 nan 0.000 0.507 77 G N -1.159 107.531 108.800 -0.183 0.000 2.336 77 G HA2 0.454 4.414 3.960 -0.000 0.000 0.194 77 G HA3 0.454 4.414 3.960 -0.000 0.000 0.194 77 G C 0.406 175.232 174.900 -0.124 0.000 0.999 77 G CA 1.144 46.153 45.100 -0.151 0.000 0.669 77 G HN 2.449 nan 8.290 nan 0.000 0.482 78 A N 0.404 123.150 122.820 -0.123 0.000 2.547 78 A HA 0.835 5.155 4.320 -0.000 0.000 0.297 78 A C -2.812 174.706 177.584 -0.109 0.000 1.056 78 A CA -0.785 51.185 52.037 -0.112 0.000 0.688 78 A CB 1.652 20.608 19.000 -0.075 0.000 1.282 78 A HN 0.323 nan 8.150 nan 0.000 0.400 79 P HA 0.379 nan 4.420 nan 0.000 0.274 79 P C -0.367 176.752 177.300 -0.302 0.000 1.231 79 P CA -0.124 62.901 63.100 -0.125 0.000 0.790 79 P CB 0.801 32.486 31.700 -0.025 0.000 0.951 80 V N 2.901 122.700 119.914 -0.192 0.000 2.583 80 V HA 0.063 4.183 4.120 -0.000 0.000 0.287 80 V C 1.469 177.497 176.094 -0.110 0.000 1.051 80 V CA 0.156 62.343 62.300 -0.189 0.000 1.010 80 V CB 0.170 31.968 31.823 -0.041 0.000 0.988 80 V HN 0.635 nan 8.190 nan 0.000 0.478 81 H N 2.449 121.572 119.070 0.088 0.000 2.439 81 H HA 0.497 5.053 4.556 -0.001 0.000 0.299 81 H C 0.960 176.391 175.328 0.172 0.000 1.033 81 H CA 0.425 56.552 56.048 0.131 0.000 1.348 81 H CB 0.905 30.756 29.762 0.149 0.000 1.449 81 H HN 0.778 nan 8.280 nan 0.000 0.544 82 G N -0.132 108.890 108.800 0.370 0.000 2.466 82 G HA2 0.383 4.343 3.960 -0.000 0.000 0.291 82 G HA3 0.383 4.343 3.960 -0.000 0.000 0.291 82 G C -1.184 173.962 174.900 0.410 0.000 1.460 82 G CA -0.388 44.931 45.100 0.364 0.000 0.791 82 G HN 0.187 nan 8.290 nan 0.000 0.505 83 T N -1.955 112.783 114.554 0.306 0.000 2.916 83 T HA 0.825 5.175 4.350 -0.000 0.000 0.292 83 T C -0.716 173.939 174.700 -0.074 0.000 1.055 83 T CA -0.802 61.357 62.100 0.099 0.000 1.009 83 T CB 2.182 71.080 68.868 0.051 0.000 1.118 83 T HN 1.274 nan 8.240 nan 0.000 0.497 84 I N 0.713 121.116 120.570 -0.278 0.000 2.722 84 I HA 0.637 4.807 4.170 -0.000 0.000 0.292 84 I C -0.845 175.047 176.117 -0.374 0.000 1.267 84 I CA -1.090 59.967 61.300 -0.405 0.000 1.036 84 I CB 1.783 39.325 38.000 -0.764 0.000 1.281 84 I HN 1.106 nan 8.210 nan 0.000 0.423 85 A N 7.380 130.031 122.820 -0.283 0.000 2.363 85 A HA 0.681 5.001 4.320 -0.000 0.000 0.270 85 A C -0.739 176.640 177.584 -0.342 0.000 1.121 85 A CA -0.191 51.682 52.037 -0.272 0.000 0.800 85 A CB 0.261 19.158 19.000 -0.172 0.000 1.052 85 A HN 0.577 nan 8.150 nan 0.000 0.493 86 I N 4.624 124.949 120.570 -0.407 0.000 2.330 86 I HA 0.325 4.495 4.170 -0.000 0.000 0.289 86 I C -1.875 174.087 176.117 -0.258 0.000 1.001 86 I CA -1.736 59.307 61.300 -0.429 0.000 1.193 86 I CB 1.769 39.319 38.000 -0.751 0.000 1.345 86 I HN 0.503 nan 8.210 nan 0.000 0.461 87 P HA 0.266 nan 4.420 nan 0.000 0.276 87 P C -0.645 176.565 177.300 -0.149 0.000 1.252 87 P CA -0.548 62.463 63.100 -0.148 0.000 0.802 87 P CB 0.905 32.531 31.700 -0.123 0.000 1.035 88 A N 1.258 123.994 122.820 -0.141 0.000 2.511 88 A HA 0.312 4.631 4.320 -0.000 0.000 0.242 88 A C 1.289 178.773 177.584 -0.166 0.000 1.069 88 A CA 0.579 52.514 52.037 -0.170 0.000 0.763 88 A CB -0.640 18.267 19.000 -0.156 0.000 1.001 88 A HN 0.678 nan 8.150 nan 0.000 0.498 89 T N -1.149 113.281 114.554 -0.206 0.000 2.985 89 T HA 0.468 4.818 4.350 -0.000 0.000 0.254 89 T C 1.209 175.797 174.700 -0.186 0.000 1.021 89 T CA 0.989 62.980 62.100 -0.183 0.000 0.957 89 T CB 0.331 69.073 68.868 -0.210 0.000 1.047 89 T HN 2.346 nan 8.240 nan 0.000 0.511 90 G N -0.067 108.598 108.800 -0.224 0.000 2.201 90 G HA2 0.277 4.237 3.960 -0.000 0.000 0.212 90 G HA3 0.277 4.237 3.960 -0.000 0.000 0.212 90 G C 0.423 175.178 174.900 -0.241 0.000 0.994 90 G CA -0.410 44.572 45.100 -0.198 0.000 0.644 90 G HN 1.523 nan 8.290 nan 0.000 0.508 91 G N -2.409 106.192 108.800 -0.331 0.000 2.387 91 G HA2 0.414 4.374 3.960 -0.000 0.000 0.294 91 G HA3 0.414 4.374 3.960 -0.000 0.000 0.294 91 G C 0.134 174.789 174.900 -0.409 0.000 1.509 91 G CA 0.115 45.001 45.100 -0.357 0.000 0.806 91 G HN 0.343 nan 8.290 nan 0.000 0.546 92 W N -0.472 120.701 121.300 -0.212 0.000 2.465 92 W HA 0.087 4.747 4.660 -0.000 0.000 0.268 92 W C 1.790 178.069 176.519 -0.400 0.000 1.242 92 W CA 0.582 57.762 57.345 -0.275 0.000 1.248 92 W CB 0.448 29.799 29.460 -0.182 0.000 1.118 92 W HN 0.286 nan 8.180 nan 0.000 0.587 93 Q N -0.303 119.428 119.800 -0.116 0.000 2.129 93 Q HA 0.165 4.505 4.340 -0.000 0.000 0.274 93 Q C -0.513 175.343 176.000 -0.240 0.000 0.854 93 Q CA 0.303 56.021 55.803 -0.143 0.000 1.123 93 Q CB 0.896 29.769 28.738 0.225 0.000 1.226 93 Q HN -0.117 nan 8.270 nan 0.000 0.454 94 T N 0.825 115.120 114.554 -0.432 0.000 2.770 94 T HA 0.389 4.739 4.350 -0.000 0.000 0.297 94 T C -0.666 173.797 174.700 -0.393 0.000 0.997 94 T CA -0.309 61.641 62.100 -0.251 0.000 0.949 94 T CB 0.392 69.158 68.868 -0.171 0.000 0.941 94 T HN 0.115 nan 8.240 nan 0.000 0.457 95 W N 1.728 123.026 121.300 -0.004 0.000 2.512 95 W HA 0.646 5.306 4.660 0.000 0.000 0.335 95 W C 0.639 177.136 176.519 -0.036 0.000 1.088 95 W CA -0.468 56.863 57.345 -0.022 0.000 1.236 95 W CB 1.670 31.119 29.460 -0.017 0.000 1.307 95 W HN 0.428 nan 8.180 nan 0.000 0.567 96 T N 0.725 115.387 114.554 0.180 0.000 2.868 96 T HA 0.509 4.859 4.350 -0.000 0.000 0.306 96 T C -1.066 173.655 174.700 0.035 0.000 1.224 96 T CA -0.538 61.611 62.100 0.081 0.000 1.012 96 T CB 1.189 70.065 68.868 0.014 0.000 1.221 96 T HN 0.202 nan 8.240 nan 0.000 0.499 97 T N 3.630 118.191 114.554 0.011 0.000 2.758 97 T HA 0.616 4.965 4.350 -0.000 0.000 0.285 97 T C 0.119 174.817 174.700 -0.004 0.000 0.981 97 T CA -0.516 61.567 62.100 -0.029 0.000 0.965 97 T CB -0.039 68.843 68.868 0.023 0.000 0.927 97 T HN 0.611 nan 8.240 nan 0.000 0.448 98 I N 1.376 121.944 120.570 -0.003 0.000 2.822 98 I HA 0.813 4.983 4.170 -0.000 0.000 0.312 98 I C -0.600 175.560 176.117 0.073 0.000 1.011 98 I CA -1.198 60.109 61.300 0.011 0.000 1.105 98 I CB 1.857 39.830 38.000 -0.045 0.000 1.291 98 I HN 0.645 nan 8.210 nan 0.000 0.474 99 Q N 2.500 122.343 119.800 0.071 0.000 2.435 99 Q HA 0.589 4.929 4.340 -0.000 0.000 0.282 99 Q C -1.728 174.385 176.000 0.188 0.000 1.020 99 Q CA -0.936 54.939 55.803 0.119 0.000 0.820 99 Q CB 2.374 31.148 28.738 0.060 0.000 1.436 99 Q HN 1.016 nan 8.270 nan 0.000 0.395 100 H N -1.813 117.281 119.070 0.040 0.000 2.990 100 H HA 0.739 5.294 4.556 -0.000 0.000 0.343 100 H C -1.235 174.103 175.328 0.015 0.000 1.270 100 H CA -0.851 55.218 56.048 0.034 0.000 1.118 100 H CB 2.141 31.939 29.762 0.060 0.000 1.861 100 H HN 0.872 nan 8.280 nan 0.000 0.544 101 T N 0.007 114.524 114.554 -0.060 0.000 2.895 101 T HA 0.589 4.938 4.350 -0.000 0.000 0.283 101 T C 0.067 174.636 174.700 -0.219 0.000 1.014 101 T CA -0.244 61.771 62.100 -0.142 0.000 1.037 101 T CB 1.486 70.321 68.868 -0.055 0.000 1.006 101 T HN 0.909 nan 8.240 nan 0.000 0.468 102 V N -0.146 119.681 119.914 -0.146 0.000 3.130 102 V HA 0.648 4.768 4.120 -0.000 0.000 0.310 102 V C -0.678 175.438 176.094 0.036 0.000 1.158 102 V CA -1.306 60.964 62.300 -0.049 0.000 1.029 102 V CB 1.994 33.809 31.823 -0.015 0.000 1.057 102 V HN 1.092 nan 8.190 nan 0.000 0.436 103 N N 1.524 120.265 118.700 0.069 0.000 2.479 103 N HA 0.581 5.321 4.740 -0.000 0.000 0.285 103 N C -1.433 174.124 175.510 0.078 0.000 1.075 103 N CA -0.447 52.662 53.050 0.098 0.000 0.967 103 N CB 1.266 39.809 38.487 0.094 0.000 1.137 103 N HN 0.750 nan 8.380 nan 0.000 0.472 104 L N 1.848 123.135 121.223 0.107 0.000 2.408 104 L HA 0.294 4.634 4.340 -0.000 0.000 0.268 104 L C 0.369 177.311 176.870 0.120 0.000 0.986 104 L CA -0.918 53.911 54.840 -0.017 0.000 0.820 104 L CB 2.041 43.901 42.059 -0.331 0.000 1.303 104 L HN 0.580 nan 8.230 nan 0.000 0.411 105 S N 1.538 117.360 115.700 0.203 0.000 2.585 105 S HA 0.619 5.089 4.470 -0.000 0.000 0.273 105 S C 0.242 174.983 174.600 0.236 0.000 1.339 105 S CA -0.665 57.655 58.200 0.199 0.000 1.028 105 S CB 1.502 64.793 63.200 0.152 0.000 0.906 105 S HN 0.698 nan 8.310 nan 0.000 0.528 106 A N 2.012 124.917 122.820 0.142 0.000 2.445 106 A HA 0.661 4.981 4.320 -0.000 0.000 0.242 106 A C 1.135 178.764 177.584 0.074 0.000 1.075 106 A CA 0.335 52.439 52.037 0.111 0.000 0.777 106 A CB -0.956 18.092 19.000 0.081 0.000 1.013 106 A HN 2.422 nan 8.150 nan 0.000 0.493 107 G N -0.500 108.337 108.800 0.061 0.000 2.362 107 G HA2 0.252 4.212 3.960 -0.000 0.000 0.517 107 G HA3 0.252 4.212 3.960 -0.000 0.000 0.517 107 G C -0.018 174.879 174.900 -0.006 0.000 1.256 107 G CA -0.030 45.068 45.100 -0.004 0.000 1.027 107 G HN 1.735 nan 8.290 nan 0.000 0.491 108 S N 0.231 115.873 115.700 -0.096 0.000 2.474 108 S HA 0.586 5.056 4.470 -0.000 0.000 0.276 108 S C 0.004 174.435 174.600 -0.281 0.000 1.227 108 S CA -0.396 57.739 58.200 -0.108 0.000 1.050 108 S CB -0.077 63.069 63.200 -0.091 0.000 0.939 108 S HN 0.599 nan 8.310 nan 0.000 0.490 109 H N 3.649 122.540 119.070 -0.298 0.000 2.492 109 H HA 0.332 4.888 4.556 0.000 0.000 0.345 109 H C -0.498 174.499 175.328 -0.552 0.000 1.136 109 H CA -0.569 55.162 56.048 -0.528 0.000 1.202 109 H CB 1.468 30.611 29.762 -1.033 0.000 1.524 109 H HN 0.612 nan 8.280 nan 0.000 0.506 110 Q N 2.966 122.562 119.800 -0.341 0.000 2.413 110 Q HA 0.274 4.614 4.340 -0.000 0.000 0.258 110 Q C -0.805 175.132 176.000 -0.105 0.000 1.037 110 Q CA -0.372 55.326 55.803 -0.175 0.000 0.764 110 Q CB 1.250 29.944 28.738 -0.074 0.000 1.217 110 Q HN 0.410 nan 8.270 nan 0.000 0.490 111 F N 0.258 120.328 119.950 0.198 0.000 2.370 111 F HA 0.712 5.240 4.527 0.001 0.000 0.324 111 F C 1.173 177.127 175.800 0.256 0.000 1.116 111 F CA -0.529 57.569 58.000 0.164 0.000 1.123 111 F CB 1.350 40.495 39.000 0.241 0.000 1.238 111 F HN 0.455 nan 8.300 nan 0.000 0.536 112 G N 1.193 110.234 108.800 0.401 0.000 2.690 112 G HA2 0.697 4.657 3.960 -0.000 0.000 0.293 112 G HA3 0.697 4.657 3.960 -0.000 0.000 0.293 112 G C -1.858 173.280 174.900 0.396 0.000 1.399 112 G CA -0.673 44.638 45.100 0.350 0.000 0.890 112 G HN 0.524 nan 8.290 nan 0.000 0.485 113 I N 0.585 121.427 120.570 0.454 0.000 2.465 113 I HA 0.409 4.579 4.170 -0.000 0.000 0.291 113 I C -0.570 175.768 176.117 0.368 0.000 1.014 113 I CA -0.966 60.610 61.300 0.460 0.000 1.093 113 I CB 2.523 40.867 38.000 0.573 0.000 1.267 113 I HN 0.329 nan 8.210 nan 0.000 0.431 114 K N 5.488 126.068 120.400 0.301 0.000 2.274 114 K HA 0.715 5.035 4.320 -0.000 0.000 0.262 114 K C -0.794 175.976 176.600 0.285 0.000 0.961 114 K CA -0.339 56.114 56.287 0.277 0.000 0.833 114 K CB 1.766 34.371 32.500 0.174 0.000 1.102 114 K HN 0.626 nan 8.250 nan 0.000 0.436 115 A N 4.354 127.355 122.820 0.300 0.000 2.354 115 A HA 0.253 4.573 4.320 -0.000 0.000 0.281 115 A C 0.037 177.764 177.584 0.238 0.000 1.174 115 A CA -0.468 51.778 52.037 0.347 0.000 0.828 115 A CB 0.052 19.221 19.000 0.282 0.000 1.099 115 A HN 0.916 nan 8.150 nan 0.000 0.516 116 N N 1.143 119.970 118.700 0.212 0.000 2.409 116 N HA 0.180 4.920 4.740 -0.000 0.000 0.174 116 N C 0.270 175.862 175.510 0.137 0.000 1.037 116 N CA 1.189 54.322 53.050 0.137 0.000 0.898 116 N CB 0.348 38.887 38.487 0.088 0.000 1.010 116 N HN 0.787 nan 8.380 nan 0.000 0.445 117 A N -0.208 122.731 122.820 0.199 0.000 2.547 117 A HA 0.675 4.995 4.320 -0.000 0.000 0.297 117 A C 0.195 177.990 177.584 0.351 0.000 1.056 117 A CA -0.500 51.655 52.037 0.197 0.000 0.688 117 A CB 1.092 20.172 19.000 0.133 0.000 1.282 117 A HN 0.109 nan 8.150 nan 0.000 0.400 118 G N -0.280 108.658 108.800 0.229 0.000 2.494 118 G HA2 0.570 4.530 3.960 -0.000 0.000 0.270 118 G HA3 0.570 4.530 3.960 -0.000 0.000 0.270 118 G C 1.049 176.128 174.900 0.299 0.000 1.423 118 G CA -0.065 45.129 45.100 0.158 0.000 1.055 118 G HN 2.436 nan 8.290 nan 0.000 0.536 119 G N -2.367 106.549 108.800 0.195 0.000 2.148 119 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.203 119 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.203 119 G C 0.105 175.280 174.900 0.459 0.000 0.993 119 G CA 0.539 45.846 45.100 0.345 0.000 0.661 119 G HN 1.392 nan 8.290 nan 0.000 0.518 120 W N -0.169 121.265 121.300 0.223 0.000 3.062 120 W HA 0.736 5.396 4.660 -0.001 0.000 0.336 120 W C -0.773 175.837 176.519 0.151 0.000 1.224 120 W CA -1.746 55.697 57.345 0.163 0.000 1.159 120 W CB 0.316 29.783 29.460 0.011 0.000 1.454 120 W HN 0.036 nan 8.180 nan 0.000 0.569 121 N N 0.694 119.566 118.700 0.288 0.000 2.335 121 N HA 0.680 5.420 4.740 -0.000 0.000 0.304 121 N C -1.804 173.968 175.510 0.438 0.000 1.135 121 N CA -0.808 52.348 53.050 0.177 0.000 0.817 121 N CB 2.504 41.079 38.487 0.146 0.000 1.294 121 N HN 0.288 nan 8.380 nan 0.000 0.497 122 L N 2.006 123.485 121.223 0.427 0.000 2.406 122 L HA 0.434 4.774 4.340 -0.000 0.000 0.272 122 L C 0.049 177.113 176.870 0.324 0.000 0.980 122 L CA -0.325 54.797 54.840 0.469 0.000 0.831 122 L CB 1.554 43.898 42.059 0.475 0.000 1.253 122 L HN 0.548 nan 8.230 nan 0.000 0.406 123 N N 4.438 123.210 118.700 0.121 0.000 2.349 123 N HA 0.168 4.908 4.740 -0.000 0.000 0.180 123 N C -0.916 174.634 175.510 0.067 0.000 1.024 123 N CA 1.061 54.023 53.050 -0.148 0.000 0.869 123 N CB 0.470 38.513 38.487 -0.741 0.000 1.022 123 N HN 0.614 nan 8.380 nan 0.000 0.433 124 W N 0.141 121.473 121.300 0.054 0.000 2.989 124 W HA 0.419 5.079 4.660 -0.000 0.000 0.344 124 W C -1.340 175.187 176.519 0.013 0.000 1.233 124 W CA -1.047 56.310 57.345 0.019 0.000 1.187 124 W CB 0.094 29.529 29.460 -0.042 0.000 1.443 124 W HN -0.155 nan 8.180 nan 0.000 0.573 125 I N 0.279 121.070 120.570 0.369 0.000 2.689 125 I HA 0.837 5.007 4.170 -0.000 0.000 0.299 125 I C -1.003 175.187 176.117 0.122 0.000 1.059 125 I CA -1.226 60.143 61.300 0.115 0.000 1.055 125 I CB 2.623 40.550 38.000 -0.121 0.000 1.243 125 I HN 0.584 nan 8.210 nan 0.000 0.425 126 R N 4.950 125.444 120.500 -0.009 0.000 2.574 126 R HA 0.713 5.053 4.340 -0.000 0.000 0.288 126 R C -1.983 174.213 176.300 -0.172 0.000 1.004 126 R CA -0.629 55.437 56.100 -0.057 0.000 0.895 126 R CB 2.113 32.420 30.300 0.011 0.000 1.191 126 R HN 0.808 nan 8.270 nan 0.000 0.444 127 I N 3.857 124.343 120.570 -0.141 0.000 2.354 127 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 127 I C -0.446 175.659 176.117 -0.021 0.000 0.989 127 I CA -0.551 60.670 61.300 -0.131 0.000 1.188 127 I CB 1.722 39.642 38.000 -0.134 0.000 1.342 127 I HN 0.490 nan 8.210 nan 0.000 0.457 128 N N 5.758 124.473 118.700 0.026 0.000 2.240 128 N HA 0.411 5.151 4.740 -0.000 0.000 0.302 128 N C -0.941 174.636 175.510 0.111 0.000 1.106 128 N CA -1.004 52.077 53.050 0.052 0.000 0.778 128 N CB 2.245 40.729 38.487 -0.005 0.000 1.431 128 N HN 0.420 nan 8.380 nan 0.000 0.479 129 K N 0.042 120.476 120.400 0.057 0.000 2.276 129 K HA 0.102 4.421 4.320 -0.000 0.000 0.259 129 K C 1.159 177.664 176.600 -0.158 0.000 1.001 129 K CA 0.166 56.378 56.287 -0.124 0.000 0.927 129 K CB 0.524 32.976 32.500 -0.080 0.000 0.969 129 K HN 0.661 nan 8.250 nan 0.000 0.490 130 T N -3.196 111.205 114.554 -0.254 0.000 2.990 130 T HA 0.160 4.510 4.350 -0.000 0.000 0.250 130 T C 0.678 175.299 174.700 -0.131 0.000 1.041 130 T CA 0.343 62.342 62.100 -0.167 0.000 1.010 130 T CB -0.150 68.609 68.868 -0.182 0.000 1.003 130 T HN 0.827 nan 8.240 nan 0.000 0.499 131 H N 0.000 118.983 119.070 -0.144 0.000 2.539 131 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 131 H CA 0.000 nan 56.048 nan 0.000 1.023 131 H CB 0.000 nan 29.762 nan 0.000 1.292 131 H HN 0.000 nan 8.280 nan 0.000 0.496