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 1jke_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIALIQRVTR ASVTVEGEVT GEIGAGLLVL LGVEKDDDEQ KANRLCERVL DATA SEQUENCE GYRIFSDAEG KMNLNVQQAG GSVLVVSQFT LAADTERGMR PSFSKGASPD DATA SEQUENCE RAEALYDYFV ERCRQQEMNT QTGRFAADMQ VSLVNDGPVT FWLQV 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 0.000 176.235 176.300 -0.108 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 I N 2.750 123.195 120.570 -0.209 0.000 2.530 2 I HA 0.819 4.989 4.170 -0.000 0.000 0.297 2 I C -0.386 175.460 176.117 -0.452 0.000 1.011 2 I CA -0.724 60.331 61.300 -0.408 0.000 1.107 2 I CB 2.193 39.837 38.000 -0.593 0.000 1.285 2 I HN 0.722 nan 8.210 nan 0.000 0.436 3 A N 6.845 129.373 122.820 -0.488 0.000 2.410 3 A HA 0.527 4.846 4.320 -0.000 0.000 0.289 3 A C -1.090 176.269 177.584 -0.374 0.000 1.200 3 A CA -0.426 51.388 52.037 -0.371 0.000 0.751 3 A CB 1.041 19.899 19.000 -0.237 0.000 1.161 3 A HN 0.609 nan 8.150 nan 0.000 0.459 4 L N 5.962 126.984 121.223 -0.335 0.000 2.268 4 L HA 0.574 4.914 4.340 -0.000 0.000 0.289 4 L C -0.415 176.415 176.870 -0.068 0.000 1.064 4 L CA -0.214 54.506 54.840 -0.200 0.000 0.824 4 L CB 0.178 42.137 42.059 -0.166 0.000 1.202 4 L HN 0.717 nan 8.230 nan 0.000 0.433 5 I N 2.465 123.039 120.570 0.007 0.000 2.460 5 I HA 0.528 4.698 4.170 -0.000 0.000 0.298 5 I C -0.838 175.331 176.117 0.087 0.000 0.989 5 I CA -0.709 60.627 61.300 0.060 0.000 1.173 5 I CB 2.039 40.094 38.000 0.091 0.000 1.338 5 I HN 0.586 nan 8.210 nan 0.000 0.456 6 Q N 4.686 124.529 119.800 0.071 0.000 2.337 6 Q HA 0.433 4.773 4.340 -0.000 0.000 0.270 6 Q C -0.995 175.036 176.000 0.053 0.000 1.043 6 Q CA -0.845 54.986 55.803 0.047 0.000 0.794 6 Q CB 3.087 31.842 28.738 0.028 0.000 1.281 6 Q HN 0.611 nan 8.270 nan 0.000 0.446 7 R N 2.078 122.581 120.500 0.005 0.000 2.347 7 R HA 0.354 4.694 4.340 -0.000 0.000 0.304 7 R C -0.511 175.801 176.300 0.020 0.000 1.072 7 R CA -0.145 55.925 56.100 -0.049 0.000 0.980 7 R CB 0.396 30.553 30.300 -0.238 0.000 0.986 7 R HN 0.495 nan 8.270 nan 0.000 0.448 8 V N 1.001 120.972 119.914 0.095 0.000 3.001 8 V HA 0.476 4.596 4.120 -0.000 0.000 0.314 8 V C 0.647 176.808 176.094 0.113 0.000 1.099 8 V CA -0.260 62.093 62.300 0.088 0.000 0.989 8 V CB 1.867 33.739 31.823 0.082 0.000 1.040 8 V HN 0.894 nan 8.190 nan 0.000 0.434 9 T N -1.102 113.500 114.554 0.080 0.000 3.037 9 T HA 0.356 4.706 4.350 -0.000 0.000 0.251 9 T C 0.549 175.288 174.700 0.065 0.000 1.079 9 T CA 0.528 62.674 62.100 0.077 0.000 1.067 9 T CB -0.209 68.693 68.868 0.056 0.000 0.948 9 T HN 1.159 nan 8.240 nan 0.000 0.496 10 R N -0.483 120.052 120.500 0.059 0.000 2.739 10 R HA 0.724 5.064 4.340 -0.000 0.000 0.266 10 R C -2.186 174.143 176.300 0.048 0.000 1.044 10 R CA -1.072 55.058 56.100 0.050 0.000 0.885 10 R CB 0.671 30.994 30.300 0.038 0.000 1.260 10 R HN 0.217 nan 8.270 nan 0.000 0.477 11 A N 0.850 123.698 122.820 0.046 0.000 2.589 11 A HA 0.783 5.103 4.320 -0.000 0.000 0.296 11 A C -1.307 176.301 177.584 0.040 0.000 1.062 11 A CA -0.231 51.831 52.037 0.043 0.000 0.686 11 A CB 2.012 21.043 19.000 0.052 0.000 1.282 11 A HN 1.272 nan 8.150 nan 0.000 0.404 12 S N -0.126 115.595 115.700 0.035 0.000 2.533 12 S HA 0.753 5.223 4.470 -0.000 0.000 0.271 12 S C -1.245 173.374 174.600 0.031 0.000 1.143 12 S CA -0.679 57.540 58.200 0.033 0.000 0.891 12 S CB 1.380 64.597 63.200 0.027 0.000 1.105 12 S HN 1.395 nan 8.310 nan 0.000 0.468 13 V N 2.489 122.423 119.914 0.034 0.000 2.495 13 V HA 0.803 4.923 4.120 -0.000 0.000 0.298 13 V C 0.142 176.252 176.094 0.026 0.000 1.031 13 V CA -0.290 62.029 62.300 0.031 0.000 0.871 13 V CB 1.602 33.450 31.823 0.041 0.000 0.988 13 V HN 1.170 nan 8.190 nan 0.000 0.432 14 T N 1.457 116.023 114.554 0.019 0.000 2.887 14 T HA 0.804 5.154 4.350 -0.000 0.000 0.288 14 T C -0.920 173.787 174.700 0.011 0.000 1.021 14 T CA -0.798 61.311 62.100 0.016 0.000 1.000 14 T CB 1.922 70.798 68.868 0.013 0.000 1.034 14 T HN 0.291 nan 8.240 nan 0.000 0.467 15 V N 2.766 122.686 119.914 0.011 0.000 2.380 15 V HA 0.416 4.536 4.120 -0.000 0.000 0.286 15 V C 0.253 176.350 176.094 0.005 0.000 1.015 15 V CA -0.679 61.624 62.300 0.005 0.000 0.834 15 V CB 0.466 32.294 31.823 0.008 0.000 1.009 15 V HN 1.160 nan 8.190 nan 0.000 0.428 16 E N 3.536 123.737 120.200 0.002 0.000 2.971 16 E HA -0.302 4.048 4.350 -0.000 0.000 0.278 16 E C 1.266 177.868 176.600 0.005 0.000 1.009 16 E CA 0.768 57.169 56.400 0.002 0.000 0.862 16 E CB -1.247 28.454 29.700 0.002 0.000 1.436 16 E HN 1.463 nan 8.360 nan 0.000 0.434 17 G N -0.451 108.353 108.800 0.006 0.000 2.254 17 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.225 17 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.225 17 G C -0.028 174.878 174.900 0.010 0.000 1.003 17 G CA 0.146 45.251 45.100 0.007 0.000 0.622 17 G HN 0.183 nan 8.290 nan 0.000 0.507 18 E N 0.956 121.162 120.200 0.011 0.000 2.289 18 E HA 0.445 4.794 4.350 -0.000 0.000 0.278 18 E C 0.317 176.927 176.600 0.017 0.000 1.032 18 E CA -0.386 56.022 56.400 0.014 0.000 0.854 18 E CB 2.159 31.868 29.700 0.014 0.000 1.046 18 E HN 0.185 nan 8.360 nan 0.000 0.409 19 V N 3.505 123.430 119.914 0.018 0.000 2.470 19 V HA -0.022 4.098 4.120 -0.000 0.000 0.276 19 V C 1.664 177.775 176.094 0.027 0.000 1.040 19 V CA 0.539 62.852 62.300 0.022 0.000 1.008 19 V CB 0.733 32.569 31.823 0.021 0.000 0.990 19 V HN 0.840 nan 8.190 nan 0.000 0.477 20 T N 1.142 115.716 114.554 0.034 0.000 3.037 20 T HA 0.356 4.705 4.350 -0.000 0.000 0.252 20 T C 0.693 175.422 174.700 0.048 0.000 1.073 20 T CA 0.522 62.648 62.100 0.043 0.000 1.091 20 T CB 0.433 69.333 68.868 0.052 0.000 0.935 20 T HN 0.974 nan 8.240 nan 0.000 0.488 21 G N -0.168 108.659 108.800 0.046 0.000 2.702 21 G HA2 0.543 4.503 3.960 -0.000 0.000 0.296 21 G HA3 0.543 4.503 3.960 -0.000 0.000 0.296 21 G C -2.176 172.750 174.900 0.042 0.000 1.463 21 G CA -0.697 44.432 45.100 0.048 0.000 0.890 21 G HN 0.361 nan 8.290 nan 0.000 0.534 22 E N 0.262 120.485 120.200 0.037 0.000 2.363 22 E HA 0.609 4.959 4.350 -0.000 0.000 0.281 22 E C -1.035 175.585 176.600 0.033 0.000 0.953 22 E CA -0.885 55.536 56.400 0.035 0.000 0.778 22 E CB 2.340 32.057 29.700 0.028 0.000 1.220 22 E HN 0.827 nan 8.360 nan 0.000 0.431 23 I N -0.037 120.555 120.570 0.037 0.000 3.174 23 I HA 0.853 5.023 4.170 -0.000 0.000 0.313 23 I C 0.268 176.408 176.117 0.039 0.000 1.155 23 I CA -0.896 60.426 61.300 0.037 0.000 0.977 23 I CB 1.851 39.878 38.000 0.046 0.000 1.248 23 I HN 0.565 nan 8.210 nan 0.000 0.453 24 G N 1.043 109.864 108.800 0.036 0.000 3.182 24 G HA2 0.646 4.605 3.960 -0.000 0.000 0.167 24 G HA3 0.646 4.605 3.960 -0.000 0.000 0.167 24 G C -0.017 174.918 174.900 0.058 0.000 1.537 24 G CA -0.183 44.941 45.100 0.039 0.000 1.046 24 G HN 1.010 nan 8.290 nan 0.000 0.580 25 A N -1.292 121.565 122.820 0.062 0.000 2.483 25 A HA 0.606 4.926 4.320 -0.000 0.000 0.238 25 A C 0.871 178.522 177.584 0.112 0.000 1.070 25 A CA 1.236 53.335 52.037 0.103 0.000 0.770 25 A CB -0.255 18.804 19.000 0.098 0.000 1.008 25 A HN 2.251 nan 8.150 nan 0.000 0.497 26 G N -0.130 108.810 108.800 0.232 0.000 2.439 26 G HA2 0.349 4.309 3.960 -0.000 0.000 0.186 26 G HA3 0.349 4.309 3.960 -0.000 0.000 0.186 26 G C -1.310 173.827 174.900 0.396 0.000 1.260 26 G CA -0.429 44.824 45.100 0.255 0.000 1.020 26 G HN 1.017 nan 8.290 nan 0.000 0.470 27 L N 0.440 121.828 121.223 0.276 0.000 2.386 27 L HA 0.708 5.048 4.340 -0.000 0.000 0.271 27 L C -0.860 176.099 176.870 0.148 0.000 0.993 27 L CA -0.918 54.062 54.840 0.234 0.000 0.819 27 L CB 2.075 44.288 42.059 0.256 0.000 1.294 27 L HN 0.588 nan 8.230 nan 0.000 0.414 28 L N 4.099 125.391 121.223 0.116 0.000 2.264 28 L HA 0.526 4.865 4.340 -0.000 0.000 0.289 28 L C -0.766 176.151 176.870 0.079 0.000 1.044 28 L CA -0.077 54.815 54.840 0.087 0.000 0.807 28 L CB 1.472 43.569 42.059 0.064 0.000 1.192 28 L HN 0.294 nan 8.230 nan 0.000 0.425 29 V N 7.090 127.054 119.914 0.083 0.000 2.334 29 V HA 0.359 4.479 4.120 -0.000 0.000 0.281 29 V C 0.101 176.204 176.094 0.015 0.000 1.016 29 V CA -0.506 61.828 62.300 0.056 0.000 0.832 29 V CB 1.217 33.111 31.823 0.118 0.000 0.999 29 V HN 0.609 nan 8.190 nan 0.000 0.439 30 L N 5.801 127.000 121.223 -0.039 0.000 2.265 30 L HA 0.475 4.815 4.340 -0.000 0.000 0.288 30 L C -0.408 176.377 176.870 -0.143 0.000 1.058 30 L CA -0.421 54.380 54.840 -0.064 0.000 0.809 30 L CB 1.372 43.387 42.059 -0.073 0.000 1.179 30 L HN 0.473 nan 8.230 nan 0.000 0.429 31 L N 3.521 124.671 121.223 -0.121 0.000 2.282 31 L HA 0.658 4.998 4.340 -0.000 0.000 0.288 31 L C 0.227 177.020 176.870 -0.129 0.000 1.033 31 L CA 0.138 54.855 54.840 -0.205 0.000 0.807 31 L CB 1.497 43.419 42.059 -0.230 0.000 1.209 31 L HN 0.507 nan 8.230 nan 0.000 0.423 32 G N 5.095 113.788 108.800 -0.178 0.000 2.533 32 G HA2 0.535 4.495 3.960 -0.000 0.000 0.310 32 G HA3 0.535 4.495 3.960 -0.000 0.000 0.310 32 G C -1.150 173.721 174.900 -0.049 0.000 1.266 32 G CA -0.399 44.648 45.100 -0.090 0.000 0.967 32 G HN 0.456 nan 8.290 nan 0.000 0.493 33 V N 2.925 122.858 119.914 0.032 0.000 2.498 33 V HA 0.259 4.379 4.120 -0.000 0.000 0.279 33 V C 0.337 176.474 176.094 0.072 0.000 1.048 33 V CA -0.369 61.962 62.300 0.052 0.000 0.967 33 V CB 1.152 33.034 31.823 0.099 0.000 0.988 33 V HN 0.741 nan 8.190 nan 0.000 0.473 34 E N 2.848 123.082 120.200 0.058 0.000 2.232 34 E HA 0.279 4.629 4.350 -0.000 0.000 0.265 34 E C 0.723 177.362 176.600 0.065 0.000 1.001 34 E CA -0.753 55.689 56.400 0.070 0.000 0.870 34 E CB 1.637 31.375 29.700 0.063 0.000 1.175 34 E HN 0.573 nan 8.360 nan 0.000 0.407 35 K N 1.194 121.635 120.400 0.069 0.000 2.052 35 K HA -0.243 4.077 4.320 -0.000 0.000 0.215 35 K C 0.310 176.935 176.600 0.042 0.000 1.053 35 K CA 2.020 58.342 56.287 0.057 0.000 0.934 35 K CB 0.050 32.584 32.500 0.056 0.000 0.717 35 K HN 0.438 nan 8.250 nan 0.000 0.450 36 D N 1.164 121.587 120.400 0.038 0.000 2.427 36 D HA 0.063 4.703 4.640 -0.000 0.000 0.224 36 D C -0.470 175.843 176.300 0.023 0.000 1.157 36 D CA 0.005 54.022 54.000 0.027 0.000 0.828 36 D CB 0.136 40.952 40.800 0.026 0.000 0.974 36 D HN 0.219 nan 8.370 nan 0.000 0.498 37 D N 1.798 122.214 120.400 0.026 0.000 2.360 37 D HA 0.191 4.831 4.640 -0.000 0.000 0.242 37 D C 0.438 176.739 176.300 0.001 0.000 1.184 37 D CA 0.429 54.442 54.000 0.021 0.000 0.930 37 D CB 1.067 41.886 40.800 0.032 0.000 1.161 37 D HN 0.164 nan 8.370 nan 0.000 0.447 38 D N -2.558 117.835 120.400 -0.012 0.000 2.759 38 D HA 0.132 4.772 4.640 -0.000 0.000 0.321 38 D C 0.303 176.544 176.300 -0.099 0.000 1.267 38 D CA -0.592 53.373 54.000 -0.058 0.000 0.933 38 D CB 0.395 41.164 40.800 -0.051 0.000 1.431 38 D HN 0.184 nan 8.370 nan 0.000 0.504 39 E N -0.948 119.115 120.200 -0.228 0.000 2.153 39 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 39 E C 1.502 178.049 176.600 -0.088 0.000 0.988 39 E CA 0.772 56.923 56.400 -0.415 0.000 0.811 39 E CB 0.051 29.289 29.700 -0.770 0.000 0.746 39 E HN 0.406 nan 8.360 nan 0.000 0.466 40 Q N 1.861 121.636 119.800 -0.041 0.000 2.084 40 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 40 Q C 1.741 177.777 176.000 0.060 0.000 0.978 40 Q CA 1.599 57.417 55.803 0.025 0.000 0.844 40 Q CB 0.041 28.785 28.738 0.010 0.000 0.898 40 Q HN 0.209 nan 8.270 nan 0.000 0.426 41 K N -0.115 120.315 120.400 0.051 0.000 2.097 41 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 41 K C 2.122 178.801 176.600 0.131 0.000 1.050 41 K CA 1.069 57.400 56.287 0.073 0.000 0.938 41 K CB -0.151 32.380 32.500 0.052 0.000 0.718 41 K HN 0.227 nan 8.250 nan 0.000 0.442 42 A N 1.845 124.773 122.820 0.180 0.000 1.902 42 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 42 A C 1.735 179.503 177.584 0.305 0.000 1.181 42 A CA 1.671 53.914 52.037 0.344 0.000 0.623 42 A CB -0.695 18.594 19.000 0.481 0.000 0.818 42 A HN 0.357 nan 8.150 nan 0.000 0.443 43 N N -1.000 117.848 118.700 0.248 0.000 2.069 43 N HA -0.221 4.519 4.740 -0.000 0.000 0.191 43 N C 2.052 177.616 175.510 0.091 0.000 1.031 43 N CA 1.401 54.537 53.050 0.144 0.000 0.852 43 N CB -0.146 38.422 38.487 0.135 0.000 1.018 43 N HN 0.363 nan 8.380 nan 0.000 0.423 44 R N 1.462 122.023 120.500 0.101 0.000 2.075 44 R HA -0.029 4.311 4.340 -0.000 0.000 0.232 44 R C 1.977 178.334 176.300 0.095 0.000 1.126 44 R CA 1.009 57.157 56.100 0.080 0.000 0.963 44 R CB -0.923 29.418 30.300 0.069 0.000 0.858 44 R HN 0.202 nan 8.270 nan 0.000 0.435 45 L N 0.058 121.368 121.223 0.145 0.000 2.046 45 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 45 L C 2.395 179.409 176.870 0.240 0.000 1.077 45 L CA 1.932 56.879 54.840 0.177 0.000 0.747 45 L CB -1.068 41.116 42.059 0.208 0.000 0.896 45 L HN 0.422 nan 8.230 nan 0.000 0.432 46 C N 0.003 119.441 119.300 0.231 0.000 2.413 46 C HA -0.179 4.281 4.460 -0.000 0.000 0.276 46 C C 2.622 177.606 174.990 -0.010 0.000 1.236 46 C CA 1.389 60.389 59.018 -0.030 0.000 1.735 46 C CB -0.875 26.651 27.740 -0.357 0.000 2.031 46 C HN 0.663 nan 8.230 nan 0.000 0.474 47 E N -0.078 120.128 120.200 0.010 0.000 2.077 47 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 47 E C 2.451 179.082 176.600 0.052 0.000 0.989 47 E CA 1.196 57.607 56.400 0.018 0.000 0.800 47 E CB -0.240 29.474 29.700 0.024 0.000 0.746 47 E HN 0.664 nan 8.360 nan 0.000 0.452 48 R N 0.518 121.058 120.500 0.066 0.000 2.075 48 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 48 R C 2.500 178.845 176.300 0.074 0.000 1.126 48 R CA 1.038 57.183 56.100 0.075 0.000 0.963 48 R CB -0.461 29.852 30.300 0.022 0.000 0.858 48 R HN 0.059 nan 8.270 nan 0.000 0.435 49 V N 1.838 121.791 119.914 0.064 0.000 2.295 49 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 49 V C 2.308 178.479 176.094 0.128 0.000 1.049 49 V CA 1.649 64.001 62.300 0.087 0.000 1.024 49 V CB -0.379 31.541 31.823 0.162 0.000 0.648 49 V HN 0.284 nan 8.190 nan 0.000 0.447 50 L N 0.175 121.450 121.223 0.087 0.000 2.376 50 L HA 0.025 4.364 4.340 -0.000 0.000 0.219 50 L C 2.207 179.126 176.870 0.082 0.000 1.133 50 L CA 1.253 56.132 54.840 0.065 0.000 0.816 50 L CB -0.651 41.408 42.059 -0.000 0.000 0.933 50 L HN 0.488 nan 8.230 nan 0.000 0.449 51 G N -2.262 106.602 108.800 0.108 0.000 3.020 51 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.217 51 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.217 51 G C 0.099 175.089 174.900 0.151 0.000 1.144 51 G CA -0.312 44.850 45.100 0.103 0.000 0.760 51 G HN 0.060 nan 8.290 nan 0.000 0.548 52 Y N 2.380 122.691 120.300 0.019 0.000 2.650 52 Y HA 0.183 4.733 4.550 -0.000 0.000 0.331 52 Y C 1.037 176.949 175.900 0.020 0.000 1.165 52 Y CA -0.506 57.578 58.100 -0.026 0.000 1.473 52 Y CB 0.369 38.782 38.460 -0.078 0.000 1.224 52 Y HN 0.003 nan 8.280 nan 0.000 0.533 53 R N 7.558 127.922 120.500 -0.226 0.000 2.893 53 R HA 0.182 4.522 4.340 -0.000 0.000 0.243 53 R C 0.478 176.703 176.300 -0.125 0.000 1.481 53 R CA 0.123 56.160 56.100 -0.105 0.000 1.250 53 R CB -0.473 29.747 30.300 -0.132 0.000 1.213 53 R HN 0.757 nan 8.270 nan 0.000 0.609 54 I N -2.852 117.724 120.570 0.010 0.000 4.050 54 I HA 0.334 4.503 4.170 -0.000 0.000 0.327 54 I C -0.701 175.320 176.117 -0.160 0.000 1.473 54 I CA -0.457 60.808 61.300 -0.058 0.000 1.124 54 I CB 0.417 38.411 38.000 -0.009 0.000 1.129 54 I HN 0.012 nan 8.210 nan 0.000 0.428 55 F N 1.599 121.575 119.950 0.044 0.000 2.422 55 F HA 0.506 5.033 4.527 -0.000 0.000 0.333 55 F C 1.034 176.851 175.800 0.028 0.000 1.095 55 F CA -0.591 57.436 58.000 0.045 0.000 1.038 55 F CB 1.710 40.733 39.000 0.038 0.000 1.156 55 F HN -0.120 nan 8.300 nan 0.000 0.483 56 S N 1.782 117.589 115.700 0.178 0.000 2.560 56 S HA 0.129 4.599 4.470 -0.000 0.000 0.284 56 S C -0.225 174.437 174.600 0.102 0.000 1.327 56 S CA -0.775 57.489 58.200 0.108 0.000 1.055 56 S CB 0.329 63.577 63.200 0.081 0.000 0.868 56 S HN 0.619 nan 8.310 nan 0.000 0.506 57 D N 1.555 121.995 120.400 0.066 0.000 2.511 57 D HA 0.544 5.183 4.640 -0.000 0.000 0.283 57 D C 1.201 177.524 176.300 0.039 0.000 1.198 57 D CA -0.314 53.715 54.000 0.048 0.000 1.097 57 D CB -0.357 40.463 40.800 0.033 0.000 1.160 57 D HN 0.373 nan 8.370 nan 0.000 0.589 58 A N -0.855 121.981 122.820 0.027 0.000 1.969 58 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 58 A C 1.717 179.314 177.584 0.021 0.000 1.169 58 A CA 1.119 53.169 52.037 0.022 0.000 0.635 58 A CB -0.844 18.165 19.000 0.016 0.000 0.810 58 A HN 0.604 nan 8.150 nan 0.000 0.445 59 E N -0.969 119.242 120.200 0.019 0.000 2.494 59 E HA 0.251 4.601 4.350 -0.000 0.000 0.193 59 E C 0.972 177.584 176.600 0.019 0.000 1.074 59 E CA 0.190 56.600 56.400 0.017 0.000 0.867 59 E CB -0.239 29.469 29.700 0.013 0.000 0.924 59 E HN 0.714 nan 8.360 nan 0.000 0.502 60 G N 2.075 110.890 108.800 0.026 0.000 2.160 60 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.251 60 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.251 60 G C -0.016 174.900 174.900 0.027 0.000 1.008 60 G CA 0.425 45.542 45.100 0.028 0.000 0.724 60 G HN 0.189 nan 8.290 nan 0.000 0.514 61 K N -0.629 119.787 120.400 0.027 0.000 2.208 61 K HA 0.614 4.934 4.320 -0.000 0.000 0.247 61 K C 0.629 177.246 176.600 0.029 0.000 0.953 61 K CA -1.064 55.237 56.287 0.023 0.000 0.837 61 K CB 1.197 33.707 32.500 0.016 0.000 1.131 61 K HN 0.137 nan 8.250 nan 0.000 0.431 62 M N 2.819 122.432 119.600 0.023 0.000 2.435 62 M HA 0.029 4.509 4.480 -0.000 0.000 0.338 62 M C 0.191 176.493 176.300 0.003 0.000 1.628 62 M CA 0.525 55.837 55.300 0.019 0.000 1.215 62 M CB -0.061 32.544 32.600 0.007 0.000 1.905 62 M HN 0.548 nan 8.290 nan 0.000 0.457 63 N N 2.673 121.388 118.700 0.026 0.000 1.952 63 N HA 0.278 5.018 4.740 -0.000 0.000 0.228 63 N C -0.814 174.714 175.510 0.029 0.000 1.398 63 N CA 0.157 53.212 53.050 0.010 0.000 0.817 63 N CB 1.145 39.638 38.487 0.009 0.000 1.101 63 N HN 0.459 nan 8.380 nan 0.000 0.498 64 L N 1.890 123.163 121.223 0.083 0.000 2.342 64 L HA 0.442 4.782 4.340 -0.000 0.000 0.271 64 L C -0.053 176.923 176.870 0.177 0.000 1.008 64 L CA -1.000 53.898 54.840 0.096 0.000 0.818 64 L CB 1.656 43.769 42.059 0.090 0.000 1.296 64 L HN 0.054 nan 8.230 nan 0.000 0.427 65 N N 0.244 119.005 118.700 0.101 0.000 2.447 65 N HA 0.156 4.896 4.740 -0.000 0.000 0.271 65 N C 0.503 175.994 175.510 -0.031 0.000 1.226 65 N CA -0.826 52.314 53.050 0.149 0.000 0.980 65 N CB 0.856 39.391 38.487 0.081 0.000 1.206 65 N HN 0.312 nan 8.380 nan 0.000 0.558 66 V N -0.182 119.692 119.914 -0.068 0.000 2.469 66 V HA -0.268 3.852 4.120 -0.000 0.000 0.251 66 V C 1.937 177.813 176.094 -0.362 0.000 1.064 66 V CA 1.973 63.963 62.300 -0.517 0.000 1.066 66 V CB -0.785 30.959 31.823 -0.131 0.000 0.667 66 V HN 0.659 nan 8.190 nan 0.000 0.461 67 Q N -0.956 118.743 119.800 -0.169 0.000 2.083 67 Q HA -0.228 4.112 4.340 -0.000 0.000 0.198 67 Q C 2.270 178.192 176.000 -0.129 0.000 0.969 67 Q CA 1.822 57.548 55.803 -0.128 0.000 0.838 67 Q CB -0.197 28.497 28.738 -0.073 0.000 0.900 67 Q HN 0.714 nan 8.270 nan 0.000 0.436 68 Q N 0.290 120.024 119.800 -0.111 0.000 2.170 68 Q HA -0.092 4.248 4.340 -0.000 0.000 0.203 68 Q C 1.832 177.764 176.000 -0.114 0.000 0.976 68 Q CA 1.239 56.992 55.803 -0.084 0.000 0.858 68 Q CB -0.118 28.593 28.738 -0.045 0.000 0.907 68 Q HN 0.318 nan 8.270 nan 0.000 0.433 69 A N 0.219 122.912 122.820 -0.212 0.000 2.206 69 A HA 0.229 4.549 4.320 -0.000 0.000 0.211 69 A C 1.509 178.966 177.584 -0.212 0.000 1.158 69 A CA 0.741 52.633 52.037 -0.243 0.000 0.761 69 A CB -0.454 18.235 19.000 -0.518 0.000 0.801 69 A HN 0.461 nan 8.150 nan 0.000 0.473 70 G N -1.532 107.154 108.800 -0.190 0.000 2.176 70 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.252 70 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.252 70 G C 0.655 175.468 174.900 -0.146 0.000 1.024 70 G CA 0.538 45.558 45.100 -0.133 0.000 0.755 70 G HN 1.301 nan 8.290 nan 0.000 0.507 71 G N -0.986 107.672 108.800 -0.237 0.000 2.557 71 G HA2 0.706 4.666 3.960 -0.000 0.000 0.292 71 G HA3 0.706 4.666 3.960 -0.000 0.000 0.292 71 G C 0.153 174.989 174.900 -0.107 0.000 1.237 71 G CA 0.505 45.491 45.100 -0.190 0.000 0.978 71 G HN 0.781 nan 8.290 nan 0.000 0.498 72 S N -2.232 113.443 115.700 -0.041 0.000 2.726 72 S HA 0.712 5.182 4.470 -0.000 0.000 0.308 72 S C -0.770 173.848 174.600 0.030 0.000 1.115 72 S CA -0.516 57.679 58.200 -0.009 0.000 0.965 72 S CB 2.000 65.204 63.200 0.006 0.000 1.145 72 S HN 0.471 nan 8.310 nan 0.000 0.532 73 V N 1.935 121.870 119.914 0.036 0.000 2.638 73 V HA 0.526 4.646 4.120 -0.000 0.000 0.306 73 V C -1.345 174.792 176.094 0.072 0.000 1.052 73 V CA -0.648 61.693 62.300 0.069 0.000 0.885 73 V CB 1.601 33.463 31.823 0.064 0.000 0.999 73 V HN 0.648 nan 8.190 nan 0.000 0.424 74 L N 6.463 127.741 121.223 0.092 0.000 2.319 74 L HA 0.702 5.042 4.340 -0.000 0.000 0.281 74 L C -0.615 176.327 176.870 0.119 0.000 1.005 74 L CA -0.055 54.840 54.840 0.093 0.000 0.828 74 L CB 1.651 43.758 42.059 0.080 0.000 1.227 74 L HN 0.446 nan 8.230 nan 0.000 0.415 75 V N 5.951 125.952 119.914 0.146 0.000 2.394 75 V HA 0.608 4.728 4.120 -0.000 0.000 0.282 75 V C -0.316 175.924 176.094 0.243 0.000 1.031 75 V CA -0.579 61.841 62.300 0.199 0.000 0.881 75 V CB 1.621 33.593 31.823 0.249 0.000 0.982 75 V HN 0.520 nan 8.190 nan 0.000 0.451 76 V N 3.746 123.779 119.914 0.198 0.000 2.577 76 V HA 0.400 4.520 4.120 -0.000 0.000 0.303 76 V C 0.179 176.337 176.094 0.107 0.000 1.042 76 V CA -0.738 61.658 62.300 0.159 0.000 0.872 76 V CB 2.373 34.237 31.823 0.068 0.000 0.998 76 V HN 0.975 nan 8.190 nan 0.000 0.423 77 S N 3.494 119.194 115.700 0.000 0.000 2.537 77 S HA 0.409 4.879 4.470 -0.000 0.000 0.286 77 S C -0.308 174.246 174.600 -0.077 0.000 1.299 77 S CA -0.335 57.801 58.200 -0.106 0.000 1.067 77 S CB 0.901 63.839 63.200 -0.437 0.000 0.864 77 S HN 0.802 nan 8.310 nan 0.000 0.494 78 Q N 2.107 121.886 119.800 -0.035 0.000 2.589 78 Q HA 0.374 4.714 4.340 -0.000 0.000 0.245 78 Q C -0.112 175.867 176.000 -0.036 0.000 0.931 78 Q CA -0.763 55.007 55.803 -0.056 0.000 0.730 78 Q CB 0.290 28.971 28.738 -0.094 0.000 1.315 78 Q HN 0.751 nan 8.270 nan 0.000 0.469 79 F N 1.169 121.079 119.950 -0.067 0.000 2.365 79 F HA 0.034 4.561 4.527 -0.000 0.000 0.300 79 F C 1.500 177.365 175.800 0.109 0.000 1.090 79 F CA 1.313 59.303 58.000 -0.016 0.000 1.408 79 F CB -0.463 38.474 39.000 -0.104 0.000 1.060 79 F HN 0.457 nan 8.300 nan 0.000 0.534 80 T N -0.879 113.177 114.554 -0.831 0.000 2.962 80 T HA -0.068 4.282 4.350 -0.000 0.000 0.270 80 T C 1.798 176.469 174.700 -0.049 0.000 1.088 80 T CA 1.291 63.135 62.100 -0.426 0.000 1.127 80 T CB -0.938 67.635 68.868 -0.492 0.000 0.883 80 T HN 0.512 nan 8.240 nan 0.000 0.493 81 L N 0.633 121.829 121.223 -0.044 0.000 2.141 81 L HA 0.116 4.456 4.340 -0.000 0.000 0.209 81 L C 3.008 179.981 176.870 0.172 0.000 1.094 81 L CA 1.085 55.958 54.840 0.054 0.000 0.763 81 L CB -0.598 41.366 42.059 -0.158 0.000 0.908 81 L HN 0.377 nan 8.230 nan 0.000 0.437 82 A N 0.040 122.942 122.820 0.138 0.000 2.259 82 A HA 0.399 4.719 4.320 -0.000 0.000 0.208 82 A C 1.241 178.909 177.584 0.140 0.000 1.201 82 A CA 0.300 52.437 52.037 0.167 0.000 0.824 82 A CB -0.473 18.625 19.000 0.163 0.000 0.838 82 A HN 0.264 nan 8.150 nan 0.000 0.485 83 A N 0.210 123.077 122.820 0.077 0.000 2.425 83 A HA 0.366 4.686 4.320 -0.000 0.000 0.242 83 A C 0.023 177.522 177.584 -0.141 0.000 1.077 83 A CA -0.093 51.835 52.037 -0.182 0.000 0.781 83 A CB 0.127 18.872 19.000 -0.424 0.000 1.020 83 A HN 0.319 nan 8.150 nan 0.000 0.494 84 D N 1.028 121.299 120.400 -0.216 0.000 2.359 84 D HA 0.267 4.906 4.640 -0.000 0.000 0.230 84 D C 0.705 176.905 176.300 -0.167 0.000 1.118 84 D CA 0.436 54.355 54.000 -0.137 0.000 0.844 84 D CB 0.788 41.523 40.800 -0.109 0.000 1.059 84 D HN 0.499 nan 8.370 nan 0.000 0.493 85 T N 0.498 114.976 114.554 -0.127 0.000 3.228 85 T HA 0.168 4.518 4.350 -0.000 0.000 0.278 85 T C 1.037 175.681 174.700 -0.093 0.000 1.014 85 T CA -0.378 61.651 62.100 -0.118 0.000 0.904 85 T CB 0.350 69.152 68.868 -0.109 0.000 1.110 85 T HN 0.097 nan 8.240 nan 0.000 0.541 86 E N 2.420 122.570 120.200 -0.084 0.000 2.033 86 E HA -0.016 4.334 4.350 -0.000 0.000 0.199 86 E C 0.740 177.305 176.600 -0.059 0.000 1.011 86 E CA 1.434 57.793 56.400 -0.069 0.000 0.815 86 E CB 0.033 29.698 29.700 -0.058 0.000 0.755 86 E HN 0.658 nan 8.360 nan 0.000 0.451 87 R N -1.662 118.806 120.500 -0.054 0.000 2.771 87 R HA 0.634 4.974 4.340 -0.000 0.000 0.274 87 R C -0.205 176.071 176.300 -0.041 0.000 0.987 87 R CA -0.332 55.742 56.100 -0.043 0.000 0.908 87 R CB 2.150 32.429 30.300 -0.034 0.000 1.213 87 R HN 0.267 nan 8.270 nan 0.000 0.468 88 G N 1.218 109.999 108.800 -0.033 0.000 2.746 88 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.685 88 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.685 88 G C 0.046 174.929 174.900 -0.028 0.000 1.350 88 G CA -0.668 44.416 45.100 -0.027 0.000 0.837 88 G HN 0.423 nan 8.290 nan 0.000 0.564 89 M N 0.196 119.785 119.600 -0.018 0.000 2.431 89 M HA 0.182 4.662 4.480 -0.000 0.000 0.237 89 M C 1.143 177.439 176.300 -0.008 0.000 1.130 89 M CA 0.706 55.998 55.300 -0.013 0.000 1.002 89 M CB -0.403 32.194 32.600 -0.006 0.000 1.524 89 M HN 0.444 nan 8.290 nan 0.000 0.482 90 R N 1.896 122.388 120.500 -0.013 0.000 2.388 90 R HA 0.425 4.765 4.340 -0.000 0.000 0.314 90 R C -2.304 173.968 176.300 -0.046 0.000 0.959 90 R CA -1.365 54.734 56.100 -0.001 0.000 0.851 90 R CB 1.126 31.437 30.300 0.018 0.000 1.168 90 R HN 0.039 nan 8.270 nan 0.000 0.472 91 P HA 0.035 nan 4.420 nan 0.000 0.272 91 P C -0.645 176.423 177.300 -0.386 0.000 1.223 91 P CA -0.270 62.669 63.100 -0.269 0.000 0.784 91 P CB 1.190 32.692 31.700 -0.330 0.000 0.923 92 S N 0.525 115.924 115.700 -0.503 0.000 2.536 92 S HA 0.681 5.150 4.470 -0.000 0.000 0.298 92 S C -0.849 173.410 174.600 -0.569 0.000 1.083 92 S CA -0.720 57.272 58.200 -0.346 0.000 0.995 92 S CB 0.883 64.011 63.200 -0.121 0.000 1.058 92 S HN 0.237 nan 8.310 nan 0.000 0.488 93 F N 1.388 121.384 119.950 0.075 0.000 2.451 93 F HA 0.498 5.025 4.527 0.000 0.000 0.367 93 F C 0.984 176.825 175.800 0.068 0.000 1.100 93 F CA -0.730 57.326 58.000 0.094 0.000 1.171 93 F CB 1.175 40.264 39.000 0.148 0.000 1.405 93 F HN 0.644 nan 8.300 nan 0.000 0.482 94 S N 0.254 116.045 115.700 0.152 0.000 2.575 94 S HA 0.064 4.534 4.470 -0.000 0.000 0.230 94 S C 1.573 176.232 174.600 0.099 0.000 1.062 94 S CA -0.144 58.122 58.200 0.110 0.000 0.913 94 S CB 0.216 63.454 63.200 0.064 0.000 0.837 94 S HN 0.469 nan 8.310 nan 0.000 0.487 95 K N 1.902 122.361 120.400 0.098 0.000 2.444 95 K HA 0.183 4.503 4.320 -0.000 0.000 0.193 95 K C 0.904 177.575 176.600 0.119 0.000 1.024 95 K CA -0.078 56.263 56.287 0.090 0.000 1.077 95 K CB 0.253 32.797 32.500 0.074 0.000 0.833 95 K HN 0.244 nan 8.250 nan 0.000 0.517 96 G N 0.970 109.868 108.800 0.164 0.000 2.476 96 G HA2 0.437 4.397 3.960 -0.000 0.000 0.269 96 G HA3 0.437 4.397 3.960 -0.000 0.000 0.269 96 G C -0.338 174.639 174.900 0.127 0.000 1.195 96 G CA -0.598 44.611 45.100 0.182 0.000 0.843 96 G HN 0.207 nan 8.290 nan 0.000 0.545 97 A N 1.196 124.083 122.820 0.113 0.000 2.366 97 A HA 0.562 4.882 4.320 -0.000 0.000 0.249 97 A C 1.203 178.831 177.584 0.075 0.000 1.084 97 A CA 0.268 52.356 52.037 0.085 0.000 0.794 97 A CB 0.034 19.084 19.000 0.084 0.000 1.034 97 A HN 1.678 nan 8.150 nan 0.000 0.491 98 S N 1.520 117.253 115.700 0.055 0.000 2.587 98 S HA 0.215 4.685 4.470 -0.000 0.000 0.260 98 S C -1.898 172.731 174.600 0.048 0.000 1.353 98 S CA -0.328 57.897 58.200 0.041 0.000 0.995 98 S CB -0.057 63.161 63.200 0.029 0.000 0.912 98 S HN 0.467 nan 8.310 nan 0.000 0.568 99 P HA -0.079 nan 4.420 nan 0.000 0.215 99 P C 0.762 178.092 177.300 0.050 0.000 1.157 99 P CA 1.313 64.448 63.100 0.059 0.000 0.868 99 P CB -0.092 31.629 31.700 0.035 0.000 0.788 100 D N -1.187 119.225 120.400 0.021 0.000 2.104 100 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 100 D C 2.079 178.375 176.300 -0.007 0.000 0.994 100 D CA 1.166 55.164 54.000 -0.003 0.000 0.830 100 D CB -0.546 40.252 40.800 -0.003 0.000 0.959 100 D HN 0.083 nan 8.370 nan 0.000 0.452 101 R N 0.429 120.937 120.500 0.014 0.000 2.075 101 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 101 R C 2.097 178.424 176.300 0.045 0.000 1.126 101 R CA 1.397 57.509 56.100 0.020 0.000 0.963 101 R CB -0.178 30.138 30.300 0.027 0.000 0.858 101 R HN 0.115 nan 8.270 nan 0.000 0.435 102 A N 1.014 123.883 122.820 0.081 0.000 1.883 102 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 102 A C 2.111 179.755 177.584 0.102 0.000 1.186 102 A CA 1.634 53.764 52.037 0.156 0.000 0.624 102 A CB -0.625 18.518 19.000 0.238 0.000 0.822 102 A HN 0.437 nan 8.150 nan 0.000 0.444 103 E N 0.040 120.166 120.200 -0.123 0.000 2.047 103 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 103 E C 2.296 178.752 176.600 -0.240 0.000 0.987 103 E CA 1.231 57.246 56.400 -0.641 0.000 0.799 103 E CB -0.331 28.970 29.700 -0.664 0.000 0.752 103 E HN 0.460 nan 8.360 nan 0.000 0.449 104 A N 1.145 123.908 122.820 -0.096 0.000 1.902 104 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 104 A C 2.401 180.023 177.584 0.064 0.000 1.181 104 A CA 1.111 53.137 52.037 -0.019 0.000 0.623 104 A CB -0.647 18.340 19.000 -0.021 0.000 0.818 104 A HN 0.281 nan 8.150 nan 0.000 0.443 105 L N -1.892 119.383 121.223 0.086 0.000 2.313 105 L HA -0.101 4.239 4.340 -0.000 0.000 0.214 105 L C 2.505 179.524 176.870 0.248 0.000 1.119 105 L CA 1.144 56.080 54.840 0.161 0.000 0.809 105 L CB -0.516 41.610 42.059 0.111 0.000 0.933 105 L HN 0.647 nan 8.230 nan 0.000 0.449 106 Y N 1.279 121.634 120.300 0.091 0.000 2.133 106 Y HA -0.249 4.301 4.550 -0.000 0.000 0.287 106 Y C 2.168 178.155 175.900 0.146 0.000 1.134 106 Y CA 1.664 59.840 58.100 0.127 0.000 1.133 106 Y CB -0.227 38.305 38.460 0.120 0.000 0.987 106 Y HN 0.135 nan 8.280 nan 0.000 0.502 107 D N -0.540 119.829 120.400 -0.052 0.000 2.123 107 D HA -0.247 4.393 4.640 -0.000 0.000 0.196 107 D C 1.961 178.218 176.300 -0.071 0.000 0.992 107 D CA 1.869 55.786 54.000 -0.138 0.000 0.833 107 D CB -0.818 39.972 40.800 -0.017 0.000 0.954 107 D HN 0.530 nan 8.370 nan 0.000 0.455 108 Y N 0.014 120.280 120.300 -0.057 0.000 2.145 108 Y HA -0.224 4.326 4.550 -0.000 0.000 0.286 108 Y C 2.179 178.062 175.900 -0.028 0.000 1.145 108 Y CA 1.353 59.434 58.100 -0.032 0.000 1.148 108 Y CB -0.541 37.923 38.460 0.007 0.000 0.981 108 Y HN -0.047 nan 8.280 nan 0.000 0.507 109 F N -0.329 119.607 119.950 -0.024 0.000 2.095 109 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 109 F C 2.156 177.829 175.800 -0.211 0.000 1.104 109 F CA 1.924 59.868 58.000 -0.092 0.000 1.232 109 F CB -0.721 38.271 39.000 -0.013 0.000 0.987 109 F HN -0.093 nan 8.300 nan 0.000 0.475 110 V N 0.248 120.086 119.914 -0.128 0.000 2.295 110 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 110 V C 2.344 178.274 176.094 -0.273 0.000 1.049 110 V CA 2.246 64.415 62.300 -0.218 0.000 1.024 110 V CB -0.724 30.913 31.823 -0.311 0.000 0.648 110 V HN 0.323 nan 8.190 nan 0.000 0.447 111 E N 0.464 120.492 120.200 -0.286 0.000 2.110 111 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 111 E C 2.184 178.573 176.600 -0.351 0.000 0.988 111 E CA 1.296 57.530 56.400 -0.277 0.000 0.804 111 E CB -0.283 29.265 29.700 -0.253 0.000 0.745 111 E HN 0.395 nan 8.360 nan 0.000 0.458 112 R N -0.243 119.953 120.500 -0.506 0.000 2.081 112 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 112 R C 2.466 178.522 176.300 -0.408 0.000 1.131 112 R CA 1.591 57.386 56.100 -0.509 0.000 0.960 112 R CB -1.312 28.614 30.300 -0.623 0.000 0.856 112 R HN 0.395 nan 8.270 nan 0.000 0.436 113 C N 0.281 119.296 119.300 -0.475 0.000 2.432 113 C HA 0.000 4.460 4.460 -0.000 0.000 0.277 113 C C 2.510 177.365 174.990 -0.226 0.000 1.249 113 C CA 0.985 59.781 59.018 -0.370 0.000 1.725 113 C CB -0.786 26.730 27.740 -0.374 0.000 2.028 113 C HN 0.525 nan 8.230 nan 0.000 0.477 114 R N -0.002 120.376 120.500 -0.204 0.000 2.120 114 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 114 R C 2.337 178.559 176.300 -0.131 0.000 1.123 114 R CA 1.540 57.555 56.100 -0.142 0.000 0.975 114 R CB -0.351 29.873 30.300 -0.126 0.000 0.866 114 R HN 0.707 nan 8.270 nan 0.000 0.446 115 Q N -0.273 119.433 119.800 -0.157 0.000 2.291 115 Q HA -0.133 4.206 4.340 -0.000 0.000 0.205 115 Q C 1.788 177.721 176.000 -0.111 0.000 0.970 115 Q CA 0.905 56.630 55.803 -0.130 0.000 0.876 115 Q CB 0.219 28.868 28.738 -0.149 0.000 0.935 115 Q HN 0.335 nan 8.270 nan 0.000 0.455 116 Q N -0.059 119.666 119.800 -0.125 0.000 2.387 116 Q HA 0.053 4.393 4.340 -0.000 0.000 0.212 116 Q C 0.174 176.122 176.000 -0.086 0.000 0.925 116 Q CA 0.625 56.368 55.803 -0.101 0.000 0.901 116 Q CB 0.674 29.344 28.738 -0.112 0.000 1.020 116 Q HN 0.068 nan 8.270 nan 0.000 0.545 117 E N 1.441 121.585 120.200 -0.095 0.000 2.267 117 E HA 0.138 4.488 4.350 -0.000 0.000 0.248 117 E C 0.798 177.356 176.600 -0.071 0.000 0.899 117 E CA -0.128 56.227 56.400 -0.076 0.000 0.764 117 E CB 0.598 30.255 29.700 -0.071 0.000 1.227 117 E HN 0.185 nan 8.360 nan 0.000 0.421 118 M N 2.164 121.728 119.600 -0.060 0.000 2.267 118 M HA -0.060 4.420 4.480 -0.000 0.000 0.263 118 M C -0.297 175.978 176.300 -0.042 0.000 1.063 118 M CA 1.482 56.751 55.300 -0.052 0.000 1.090 118 M CB -0.409 32.165 32.600 -0.043 0.000 1.392 118 M HN 0.237 nan 8.290 nan 0.000 0.422 119 N N 1.701 120.377 118.700 -0.039 0.000 3.245 119 N HA 0.161 4.901 4.740 -0.000 0.000 0.296 119 N C -1.217 174.281 175.510 -0.020 0.000 1.254 119 N CA -0.194 52.840 53.050 -0.027 0.000 1.190 119 N CB 0.393 38.863 38.487 -0.028 0.000 1.460 119 N HN 0.223 nan 8.380 nan 0.000 0.538 120 T N 0.893 115.434 114.554 -0.022 0.000 2.792 120 T HA 0.309 4.659 4.350 -0.000 0.000 0.280 120 T C -0.322 174.380 174.700 0.003 0.000 0.990 120 T CA -0.687 61.405 62.100 -0.013 0.000 0.960 120 T CB 1.638 70.480 68.868 -0.043 0.000 0.939 120 T HN 0.137 nan 8.240 nan 0.000 0.439 121 Q N 1.508 121.325 119.800 0.028 0.000 2.416 121 Q HA 0.764 5.104 4.340 -0.000 0.000 0.279 121 Q C -0.144 175.899 176.000 0.071 0.000 1.101 121 Q CA -0.888 54.940 55.803 0.042 0.000 0.830 121 Q CB 2.483 31.247 28.738 0.044 0.000 1.402 121 Q HN 0.846 nan 8.270 nan 0.000 0.445 122 T N -3.298 111.310 114.554 0.090 0.000 2.812 122 T HA 0.743 5.093 4.350 -0.000 0.000 0.294 122 T C 0.084 174.872 174.700 0.147 0.000 1.159 122 T CA -0.322 61.867 62.100 0.148 0.000 1.008 122 T CB 1.528 70.512 68.868 0.192 0.000 1.289 122 T HN 0.601 nan 8.240 nan 0.000 0.514 123 G N -0.319 108.594 108.800 0.189 0.000 2.641 123 G HA2 0.639 4.599 3.960 -0.000 0.000 0.239 123 G HA3 0.639 4.599 3.960 -0.000 0.000 0.239 123 G C -0.830 174.159 174.900 0.150 0.000 1.402 123 G CA -1.026 44.149 45.100 0.125 0.000 1.046 123 G HN 0.791 nan 8.290 nan 0.000 0.565 124 R N -0.588 119.963 120.500 0.085 0.000 2.409 124 R HA 0.232 4.572 4.340 -0.000 0.000 0.313 124 R C -1.279 175.041 176.300 0.032 0.000 0.953 124 R CA -0.644 55.515 56.100 0.098 0.000 0.849 124 R CB 1.707 32.046 30.300 0.065 0.000 1.171 124 R HN 0.405 nan 8.270 nan 0.000 0.458 125 F N 2.630 122.529 119.950 -0.085 0.000 2.612 125 F HA -0.031 4.496 4.527 -0.000 0.000 0.389 125 F C 1.102 176.828 175.800 -0.124 0.000 1.055 125 F CA 1.705 59.572 58.000 -0.221 0.000 1.232 125 F CB 0.525 39.401 39.000 -0.207 0.000 1.044 125 F HN 0.888 nan 8.300 nan 0.000 0.560 126 A N 3.144 125.511 122.820 -0.755 0.000 2.979 126 A HA -0.098 4.222 4.320 -0.000 0.000 0.260 126 A C 0.512 177.965 177.584 -0.219 0.000 1.282 126 A CA 0.837 52.583 52.037 -0.485 0.000 0.971 126 A CB -2.394 16.437 19.000 -0.281 0.000 1.124 126 A HN 1.768 nan 8.150 nan 0.000 0.826 127 A N -0.237 122.487 122.820 -0.160 0.000 2.279 127 A HA 0.553 4.873 4.320 -0.000 0.000 0.303 127 A C 0.145 177.679 177.584 -0.084 0.000 1.108 127 A CA 0.305 52.292 52.037 -0.084 0.000 0.830 127 A CB 0.307 19.285 19.000 -0.037 0.000 1.106 127 A HN 0.571 nan 8.150 nan 0.000 0.493 128 D N 1.624 121.991 120.400 -0.055 0.000 2.336 128 D HA 0.390 5.030 4.640 -0.000 0.000 0.249 128 D C -0.480 175.803 176.300 -0.029 0.000 1.213 128 D CA 0.452 54.426 54.000 -0.043 0.000 0.870 128 D CB 0.146 40.927 40.800 -0.031 0.000 1.076 128 D HN 0.402 nan 8.370 nan 0.000 0.483 129 M N 2.346 121.929 119.600 -0.028 0.000 2.578 129 M HA 0.274 4.754 4.480 -0.000 0.000 0.321 129 M C -0.295 176.001 176.300 -0.008 0.000 1.182 129 M CA -0.935 54.355 55.300 -0.016 0.000 0.965 129 M CB 2.305 34.895 32.600 -0.018 0.000 1.694 129 M HN 0.038 nan 8.290 nan 0.000 0.461 130 Q N 2.186 121.985 119.800 -0.001 0.000 2.341 130 Q HA 0.470 4.810 4.340 -0.000 0.000 0.268 130 Q C -1.305 174.699 176.000 0.007 0.000 1.013 130 Q CA -0.445 55.359 55.803 0.002 0.000 0.798 130 Q CB 2.107 30.847 28.738 0.004 0.000 1.253 130 Q HN 0.518 nan 8.270 nan 0.000 0.457 131 V N 2.210 122.128 119.914 0.007 0.000 2.311 131 V HA 0.326 4.446 4.120 -0.000 0.000 0.275 131 V C 0.060 176.163 176.094 0.014 0.000 1.022 131 V CA -0.441 61.867 62.300 0.013 0.000 0.830 131 V CB 1.253 33.084 31.823 0.013 0.000 1.012 131 V HN 0.602 nan 8.190 nan 0.000 0.452 132 S N 6.637 122.348 115.700 0.018 0.000 2.525 132 S HA 0.881 5.351 4.470 -0.000 0.000 0.278 132 S C -0.304 174.309 174.600 0.022 0.000 1.234 132 S CA -0.524 57.686 58.200 0.017 0.000 1.058 132 S CB 1.150 64.360 63.200 0.017 0.000 0.983 132 S HN 0.715 nan 8.310 nan 0.000 0.495 133 L N -0.579 120.656 121.223 0.021 0.000 2.775 133 L HA 0.839 5.179 4.340 -0.000 0.000 0.263 133 L C -1.702 175.182 176.870 0.022 0.000 1.017 133 L CA -1.192 53.664 54.840 0.026 0.000 0.891 133 L CB 1.580 43.656 42.059 0.029 0.000 1.482 133 L HN 0.309 nan 8.230 nan 0.000 0.410 134 V N 1.969 121.899 119.914 0.027 0.000 2.380 134 V HA 0.393 4.513 4.120 -0.000 0.000 0.286 134 V C -0.454 175.655 176.094 0.024 0.000 1.015 134 V CA -0.342 61.972 62.300 0.023 0.000 0.834 134 V CB 1.169 33.006 31.823 0.024 0.000 1.009 134 V HN 0.784 nan 8.190 nan 0.000 0.428 135 N N 3.521 122.230 118.700 0.014 0.000 2.411 135 N HA 0.051 4.791 4.740 -0.000 0.000 0.259 135 N C -0.535 174.976 175.510 0.002 0.000 1.103 135 N CA -0.101 52.953 53.050 0.007 0.000 0.954 135 N CB 1.277 39.762 38.487 -0.003 0.000 1.085 135 N HN 0.675 nan 8.380 nan 0.000 0.485 136 D N 3.054 123.455 120.400 0.003 0.000 2.393 136 D HA 0.416 5.056 4.640 -0.000 0.000 0.232 136 D C 0.848 177.137 176.300 -0.019 0.000 1.192 136 D CA 0.462 54.462 54.000 0.001 0.000 0.882 136 D CB -0.193 40.618 40.800 0.018 0.000 1.038 136 D HN 0.776 nan 8.370 nan 0.000 0.499 137 G N 4.494 113.284 108.800 -0.017 0.000 3.826 137 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.194 137 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.194 137 G C -1.871 173.012 174.900 -0.028 0.000 2.087 137 G CA -0.132 44.952 45.100 -0.025 0.000 1.230 137 G HN 0.598 nan 8.290 nan 0.000 0.393 138 P HA 0.728 nan 4.420 nan 0.000 0.276 138 P C -1.184 176.070 177.300 -0.077 0.000 1.261 138 P CA -0.301 62.771 63.100 -0.048 0.000 0.800 138 P CB 2.178 33.850 31.700 -0.046 0.000 1.066 139 V N 0.579 120.440 119.914 -0.089 0.000 2.524 139 V HA 0.394 4.514 4.120 -0.000 0.000 0.297 139 V C -0.472 175.534 176.094 -0.146 0.000 1.035 139 V CA -0.249 61.969 62.300 -0.137 0.000 0.867 139 V CB 1.903 33.684 31.823 -0.071 0.000 1.004 139 V HN 0.760 nan 8.190 nan 0.000 0.426 140 T N 5.399 119.767 114.554 -0.310 0.000 2.991 140 T HA 0.705 5.055 4.350 -0.000 0.000 0.303 140 T C -1.053 173.419 174.700 -0.380 0.000 1.015 140 T CA -0.304 61.672 62.100 -0.206 0.000 1.007 140 T CB 1.091 69.888 68.868 -0.118 0.000 1.034 140 T HN 0.272 nan 8.240 nan 0.000 0.446 141 F N 1.584 121.573 119.950 0.065 0.000 2.551 141 F HA 0.566 5.093 4.527 -0.001 0.000 0.316 141 F C -0.588 175.269 175.800 0.096 0.000 1.089 141 F CA -1.085 56.970 58.000 0.092 0.000 0.915 141 F CB 1.824 40.871 39.000 0.078 0.000 1.186 141 F HN 0.521 nan 8.300 nan 0.000 0.456 142 W N 6.709 128.099 121.300 0.150 0.000 2.291 142 W HA 0.616 5.277 4.660 0.000 0.000 0.312 142 W C -2.071 174.455 176.519 0.012 0.000 1.061 142 W CA -0.862 56.512 57.345 0.049 0.000 1.296 142 W CB 0.784 30.260 29.460 0.027 0.000 1.223 142 W HN 0.388 nan 8.180 nan 0.000 0.421 143 L N 5.872 127.012 121.223 -0.139 0.000 2.329 143 L HA 0.486 4.826 4.340 -0.000 0.000 0.279 143 L C -0.060 176.693 176.870 -0.194 0.000 1.014 143 L CA -0.620 54.135 54.840 -0.140 0.000 0.814 143 L CB 2.131 44.030 42.059 -0.265 0.000 1.257 143 L HN 0.413 nan 8.230 nan 0.000 0.424 144 Q N 2.217 122.006 119.800 -0.018 0.000 2.377 144 Q HA 0.687 5.027 4.340 -0.000 0.000 0.279 144 Q C -1.653 174.374 176.000 0.044 0.000 1.049 144 Q CA -0.663 55.144 55.803 0.006 0.000 0.825 144 Q CB 3.146 31.997 28.738 0.188 0.000 1.401 144 Q HN 0.507 nan 8.270 nan 0.000 0.404 145 V N 0.000 119.934 119.914 0.033 0.000 2.409 145 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 145 V CA 0.000 62.328 62.300 0.046 0.000 1.235 145 V CB 0.000 31.851 31.823 0.046 0.000 1.184 145 V HN 0.000 nan 8.190 nan 0.000 0.556