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 2rbb_1_B DATA FIRST_RESID 34 DATA SEQUENCE ADLSYVNIFT RDIVAXSAFY QQVFGFQEIE SIRSPIFRGL DTGKSCIGFN DATA SEQUENCE AHEAYELXQL AQFSETSGIK FLLNFDVDTK EAVDKLVPVA IAAGATLIKA DATA SEQUENCE PYETYYHWYQ AVLLDPERNV FRINNVL 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 34 A HA 0.000 nan 4.320 nan 0.000 0.244 34 A C 0.000 177.575 177.584 -0.016 0.000 1.274 34 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 34 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 35 D N 0.413 120.804 120.400 -0.015 0.000 2.492 35 D HA 0.491 5.131 4.640 -0.000 0.000 0.248 35 D C -0.811 175.480 176.300 -0.016 0.000 1.101 35 D CA -0.278 53.712 54.000 -0.016 0.000 0.840 35 D CB 1.406 42.199 40.800 -0.013 0.000 1.209 35 D HN 0.557 nan 8.370 nan 0.000 0.524 36 L N 4.328 125.536 121.223 -0.025 0.000 2.404 36 L HA 0.236 4.576 4.340 -0.000 0.000 0.277 36 L C 1.157 178.009 176.870 -0.030 0.000 1.184 36 L CA 0.450 55.273 54.840 -0.028 0.000 1.013 36 L CB -0.453 41.581 42.059 -0.043 0.000 1.318 36 L HN 0.548 nan 8.230 nan 0.000 0.435 37 S N 3.144 118.851 115.700 0.013 0.000 2.414 37 S HA 0.048 4.518 4.470 -0.000 0.000 0.227 37 S C 0.370 174.986 174.600 0.027 0.000 1.022 37 S CA 0.459 58.684 58.200 0.042 0.000 0.958 37 S CB -0.164 63.124 63.200 0.147 0.000 0.797 37 S HN 0.488 nan 8.310 nan 0.000 0.493 38 Y N -0.938 119.301 120.300 -0.101 0.000 2.588 38 Y HA 0.656 5.205 4.550 -0.000 0.000 0.343 38 Y C -0.965 174.844 175.900 -0.152 0.000 1.065 38 Y CA -1.187 56.839 58.100 -0.123 0.000 1.038 38 Y CB 2.212 40.614 38.460 -0.096 0.000 1.297 38 Y HN -0.009 nan 8.280 nan 0.000 0.467 39 V N 4.161 124.060 119.914 -0.025 0.000 2.443 39 V HA 0.571 4.691 4.120 -0.000 0.000 0.293 39 V C -1.523 174.466 176.094 -0.175 0.000 1.021 39 V CA -0.467 61.754 62.300 -0.132 0.000 0.848 39 V CB 0.871 32.583 31.823 -0.185 0.000 0.998 39 V HN 0.802 nan 8.190 nan 0.000 0.424 40 N N 6.278 124.859 118.700 -0.199 0.000 2.443 40 N HA 0.634 5.374 4.740 -0.000 0.000 0.295 40 N C -0.817 174.482 175.510 -0.352 0.000 1.076 40 N CA -0.262 52.626 53.050 -0.270 0.000 0.919 40 N CB 2.104 40.431 38.487 -0.267 0.000 1.176 40 N HN 0.648 nan 8.380 nan 0.000 0.487 41 I N 1.797 122.169 120.570 -0.330 0.000 2.406 41 I HA 0.331 4.501 4.170 -0.000 0.000 0.290 41 I C -0.463 175.628 176.117 -0.043 0.000 0.999 41 I CA -0.741 60.494 61.300 -0.108 0.000 1.124 41 I CB 1.002 39.062 38.000 0.100 0.000 1.289 41 I HN 0.241 nan 8.210 nan 0.000 0.441 42 F N 4.174 124.175 119.950 0.086 0.000 2.467 42 F HA 0.299 4.826 4.527 -0.000 0.000 0.362 42 F C 1.022 177.004 175.800 0.303 0.000 1.090 42 F CA 0.007 58.085 58.000 0.129 0.000 1.202 42 F CB 1.122 40.123 39.000 0.003 0.000 1.113 42 F HN 0.415 nan 8.300 nan 0.000 0.541 43 T N 0.526 115.335 114.554 0.426 0.000 2.906 43 T HA 0.467 4.817 4.350 -0.000 0.000 0.295 43 T C 0.758 175.515 174.700 0.095 0.000 1.075 43 T CA -1.024 61.268 62.100 0.320 0.000 1.005 43 T CB 2.033 71.062 68.868 0.268 0.000 1.136 43 T HN 0.608 nan 8.240 nan 0.000 0.498 44 R N -0.020 120.482 120.500 0.003 0.000 2.100 44 R HA 0.128 4.468 4.340 -0.000 0.000 0.220 44 R C -0.031 176.211 176.300 -0.097 0.000 1.091 44 R CA 0.696 56.678 56.100 -0.196 0.000 0.986 44 R CB 0.108 30.363 30.300 -0.074 0.000 0.888 44 R HN 0.648 nan 8.270 nan 0.000 0.444 45 D N 0.528 120.912 120.400 -0.027 0.000 2.375 45 D HA 0.071 4.711 4.640 -0.000 0.000 0.259 45 D C 1.045 177.323 176.300 -0.035 0.000 1.235 45 D CA -0.275 53.709 54.000 -0.028 0.000 0.924 45 D CB 0.872 41.656 40.800 -0.027 0.000 1.143 45 D HN 0.085 nan 8.370 nan 0.000 0.529 46 I N 0.211 120.767 120.570 -0.023 0.000 2.454 46 I HA -0.165 4.005 4.170 -0.000 0.000 0.254 46 I C 1.263 177.298 176.117 -0.136 0.000 1.156 46 I CA 0.564 61.833 61.300 -0.051 0.000 1.433 46 I CB -0.163 37.843 38.000 0.010 0.000 1.082 46 I HN 0.078 nan 8.210 nan 0.000 0.432 47 V N 1.957 121.823 119.914 -0.081 0.000 2.283 47 V HA -0.047 4.073 4.120 -0.000 0.000 0.243 47 V C 2.173 178.209 176.094 -0.097 0.000 1.039 47 V CA 1.343 63.596 62.300 -0.078 0.000 1.016 47 V CB -1.195 30.605 31.823 -0.038 0.000 0.650 47 V HN 0.574 nan 8.190 nan 0.000 0.449 51 A N 1.239 124.006 122.820 -0.088 0.000 1.933 51 A HA 0.093 4.413 4.320 -0.000 0.000 0.218 51 A C 1.770 179.333 177.584 -0.036 0.000 1.175 51 A CA 1.818 53.832 52.037 -0.038 0.000 0.628 51 A CB -1.057 17.922 19.000 -0.035 0.000 0.814 51 A HN 0.794 nan 8.150 nan 0.000 0.444 52 F N -0.546 119.315 119.950 -0.148 0.000 2.075 52 F HA -0.198 4.328 4.527 -0.000 0.000 0.297 52 F C 2.080 177.708 175.800 -0.286 0.000 1.113 52 F CA 1.819 59.682 58.000 -0.227 0.000 1.218 52 F CB -0.571 38.264 39.000 -0.274 0.000 0.984 52 F HN 0.285 nan 8.300 nan 0.000 0.472 53 Y N 0.875 121.095 120.300 -0.134 0.000 2.274 53 Y HA -0.210 4.340 4.550 -0.000 0.000 0.290 53 Y C 2.598 178.386 175.900 -0.187 0.000 1.145 53 Y CA 1.818 59.848 58.100 -0.116 0.000 1.203 53 Y CB -0.725 37.961 38.460 0.377 0.000 0.984 53 Y HN 0.241 nan 8.280 nan 0.000 0.533 54 Q N -0.267 119.528 119.800 -0.008 0.000 2.079 54 Q HA -0.226 4.114 4.340 -0.000 0.000 0.200 54 Q C 2.080 177.927 176.000 -0.254 0.000 0.974 54 Q CA 1.429 57.189 55.803 -0.073 0.000 0.840 54 Q CB -0.254 28.479 28.738 -0.010 0.000 0.898 54 Q HN 0.596 nan 8.270 nan 0.000 0.430 55 Q N -0.195 119.414 119.800 -0.318 0.000 2.224 55 Q HA -0.102 4.238 4.340 -0.000 0.000 0.203 55 Q C 2.009 177.697 176.000 -0.519 0.000 0.970 55 Q CA 1.087 56.676 55.803 -0.356 0.000 0.865 55 Q CB 0.261 28.819 28.738 -0.299 0.000 0.922 55 Q HN 0.186 nan 8.270 nan 0.000 0.445 56 V N -1.082 118.344 119.914 -0.815 0.000 2.492 56 V HA -0.070 4.050 4.120 -0.000 0.000 0.241 56 V C 1.102 176.489 176.094 -1.178 0.000 1.041 56 V CA 1.307 62.948 62.300 -1.099 0.000 1.057 56 V CB -0.094 30.723 31.823 -1.677 0.000 0.711 56 V HN 0.239 nan 8.190 nan 0.000 0.468 57 F N 0.286 119.797 119.950 -0.731 0.000 2.720 57 F HA 0.528 5.055 4.527 0.000 0.000 0.301 57 F C 1.856 177.156 175.800 -0.833 0.000 1.103 57 F CA 0.501 57.956 58.000 -0.908 0.000 1.291 57 F CB -0.024 38.032 39.000 -1.572 0.000 1.086 57 F HN 0.236 nan 8.300 nan 0.000 0.592 58 G N 0.334 108.849 108.800 -0.476 0.000 2.143 58 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.249 58 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.249 58 G C 0.092 174.917 174.900 -0.125 0.000 0.981 58 G CA -0.494 44.451 45.100 -0.260 0.000 0.665 58 G HN 0.086 nan 8.290 nan 0.000 0.528 59 F N 1.354 121.332 119.950 0.047 0.000 2.572 59 F HA 0.390 4.917 4.527 -0.000 0.000 0.370 59 F C 1.269 177.089 175.800 0.034 0.000 1.103 59 F CA -0.212 57.817 58.000 0.048 0.000 1.286 59 F CB 0.465 39.511 39.000 0.078 0.000 1.105 59 F HN 0.237 nan 8.300 nan 0.000 0.583 60 Q N 1.484 121.419 119.800 0.224 0.000 2.235 60 Q HA 0.236 4.575 4.340 -0.000 0.000 0.250 60 Q C -0.157 175.912 176.000 0.115 0.000 0.909 60 Q CA -0.795 55.084 55.803 0.125 0.000 0.910 60 Q CB 1.690 30.479 28.738 0.085 0.000 1.223 60 Q HN 0.593 nan 8.270 nan 0.000 0.432 61 E N 2.138 122.394 120.200 0.094 0.000 2.383 61 E HA 0.095 4.445 4.350 -0.000 0.000 0.264 61 E C -0.836 175.810 176.600 0.077 0.000 1.050 61 E CA -0.235 56.218 56.400 0.089 0.000 0.896 61 E CB 0.631 30.375 29.700 0.074 0.000 0.982 61 E HN 0.483 nan 8.360 nan 0.000 0.424 62 I N 4.624 125.248 120.570 0.090 0.000 2.310 62 I HA 0.049 4.219 4.170 -0.000 0.000 0.287 62 I C 1.103 177.284 176.117 0.107 0.000 1.073 62 I CA -0.097 61.263 61.300 0.100 0.000 1.216 62 I CB 0.713 38.799 38.000 0.142 0.000 1.415 62 I HN 0.664 nan 8.210 nan 0.000 0.480 63 E N 2.497 122.744 120.200 0.079 0.000 2.118 63 E HA -0.205 4.144 4.350 -0.000 0.000 0.195 63 E C 2.071 178.718 176.600 0.079 0.000 0.992 63 E CA 1.712 58.156 56.400 0.072 0.000 0.804 63 E CB 0.107 29.838 29.700 0.052 0.000 0.741 63 E HN 0.774 nan 8.360 nan 0.000 0.458 64 S N 0.453 116.199 115.700 0.076 0.000 2.500 64 S HA -0.138 4.331 4.470 -0.000 0.000 0.239 64 S C 1.667 176.315 174.600 0.081 0.000 0.989 64 S CA 0.697 58.938 58.200 0.068 0.000 0.951 64 S CB 0.054 63.288 63.200 0.057 0.000 0.759 64 S HN 0.173 nan 8.310 nan 0.000 0.523 65 I N 0.516 121.164 120.570 0.131 0.000 4.154 65 I HA 0.388 4.558 4.170 -0.000 0.000 0.334 65 I C 0.568 176.835 176.117 0.250 0.000 1.371 65 I CA -1.039 60.360 61.300 0.164 0.000 1.110 65 I CB 0.154 38.306 38.000 0.253 0.000 1.085 65 I HN 0.121 nan 8.210 nan 0.000 0.398 66 R N 1.170 121.783 120.500 0.189 0.000 2.590 66 R HA 0.358 4.698 4.340 -0.000 0.000 0.274 66 R C -0.203 176.186 176.300 0.149 0.000 1.061 66 R CA 0.823 57.028 56.100 0.174 0.000 1.081 66 R CB 0.415 30.778 30.300 0.105 0.000 0.984 66 R HN 0.395 nan 8.270 nan 0.000 0.448 67 S N 2.797 118.594 115.700 0.163 0.000 2.625 67 S HA 0.368 4.837 4.470 -0.000 0.000 0.271 67 S C -2.440 172.225 174.600 0.107 0.000 1.161 67 S CA -1.202 57.069 58.200 0.119 0.000 0.820 67 S CB 2.014 65.283 63.200 0.116 0.000 1.137 67 S HN 0.467 nan 8.310 nan 0.000 0.470 68 P HA 0.108 nan 4.420 nan 0.000 0.223 68 P C 0.886 178.235 177.300 0.082 0.000 1.144 68 P CA 0.961 64.102 63.100 0.067 0.000 0.783 68 P CB -0.242 31.490 31.700 0.054 0.000 0.771 69 I N -8.252 112.386 120.570 0.114 0.000 3.966 69 I HA 0.446 4.616 4.170 -0.000 0.000 0.324 69 I C -0.332 175.918 176.117 0.221 0.000 1.517 69 I CA -0.495 60.886 61.300 0.135 0.000 1.117 69 I CB 0.386 38.459 38.000 0.122 0.000 1.190 69 I HN -0.279 nan 8.210 nan 0.000 0.466 70 F N 1.783 121.747 119.950 0.024 0.000 2.628 70 F HA 0.697 5.223 4.527 -0.000 0.000 0.309 70 F C -1.389 174.454 175.800 0.072 0.000 1.108 70 F CA -0.558 57.458 58.000 0.026 0.000 0.971 70 F CB 1.605 40.584 39.000 -0.034 0.000 1.279 70 F HN -0.132 nan 8.300 nan 0.000 0.441 71 R N 2.604 122.659 120.500 -0.741 0.000 2.621 71 R HA 0.692 5.032 4.340 -0.000 0.000 0.284 71 R C -0.971 174.969 176.300 -0.600 0.000 0.998 71 R CA -1.017 54.862 56.100 -0.368 0.000 0.895 71 R CB 1.762 32.024 30.300 -0.063 0.000 1.195 71 R HN 0.895 nan 8.270 nan 0.000 0.450 72 G N 2.231 110.936 108.800 -0.158 0.000 2.542 72 G HA2 0.671 4.631 3.960 -0.000 0.000 0.311 72 G HA3 0.671 4.631 3.960 -0.000 0.000 0.311 72 G C -1.027 173.926 174.900 0.087 0.000 1.298 72 G CA -0.520 44.606 45.100 0.042 0.000 0.973 72 G HN 0.278 nan 8.290 nan 0.000 0.487 73 L N 1.600 122.832 121.223 0.015 0.000 2.362 73 L HA 0.396 4.736 4.340 -0.000 0.000 0.275 73 L C -0.860 175.915 176.870 -0.159 0.000 0.998 73 L CA -1.074 53.776 54.840 0.016 0.000 0.820 73 L CB 2.381 44.528 42.059 0.146 0.000 1.270 73 L HN 0.399 nan 8.230 nan 0.000 0.415 74 D N 1.276 121.625 120.400 -0.085 0.000 2.295 74 D HA 0.135 4.775 4.640 -0.000 0.000 0.248 74 D C 0.792 176.975 176.300 -0.196 0.000 1.154 74 D CA -0.044 53.870 54.000 -0.144 0.000 0.857 74 D CB 1.722 42.499 40.800 -0.038 0.000 1.117 74 D HN 0.693 nan 8.370 nan 0.000 0.468 75 T N 0.155 114.490 114.554 -0.366 0.000 3.010 75 T HA 0.347 4.696 4.350 -0.000 0.000 0.257 75 T C 1.328 175.952 174.700 -0.127 0.000 1.020 75 T CA 0.596 62.413 62.100 -0.473 0.000 0.938 75 T CB 0.545 68.949 68.868 -0.773 0.000 1.049 75 T HN 0.529 nan 8.240 nan 0.000 0.522 76 G N 1.274 110.010 108.800 -0.107 0.000 2.254 76 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.225 76 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.225 76 G C 0.369 175.223 174.900 -0.076 0.000 1.003 76 G CA 0.338 45.409 45.100 -0.048 0.000 0.622 76 G HN 0.635 nan 8.290 nan 0.000 0.507 77 K N -0.207 120.119 120.400 -0.125 0.000 3.224 77 K HA 0.572 4.891 4.320 -0.000 0.000 0.302 77 K C 0.320 176.812 176.600 -0.180 0.000 0.977 77 K CA -0.064 56.149 56.287 -0.123 0.000 1.343 77 K CB 0.056 32.493 32.500 -0.105 0.000 3.431 77 K HN 0.098 nan 8.250 nan 0.000 1.096 78 S N 1.251 116.834 115.700 -0.195 0.000 2.549 78 S HA 0.111 4.581 4.470 -0.000 0.000 0.279 78 S C 0.078 174.454 174.600 -0.373 0.000 1.321 78 S CA -0.593 57.462 58.200 -0.242 0.000 1.054 78 S CB 0.182 63.270 63.200 -0.187 0.000 0.899 78 S HN 0.323 nan 8.310 nan 0.000 0.497 79 C N 3.389 122.354 119.300 -0.559 0.000 2.595 79 C HA 0.408 4.868 4.460 -0.000 0.000 0.384 79 C C 0.703 175.318 174.990 -0.624 0.000 1.289 79 C CA -0.729 57.828 59.018 -0.768 0.000 2.372 79 C CB -0.706 26.162 27.740 -1.453 0.000 2.593 79 C HN 0.684 nan 8.230 nan 0.000 0.639 80 I N 1.916 122.175 120.570 -0.518 0.000 2.354 80 I HA 0.499 4.669 4.170 -0.000 0.000 0.292 80 I C 0.716 176.540 176.117 -0.488 0.000 0.989 80 I CA 0.340 61.347 61.300 -0.488 0.000 1.188 80 I CB 1.018 38.695 38.000 -0.539 0.000 1.342 80 I HN 0.813 nan 8.210 nan 0.000 0.457 81 G N 5.372 113.922 108.800 -0.416 0.000 2.432 81 G HA2 0.734 4.693 3.960 -0.000 0.000 0.331 81 G HA3 0.734 4.693 3.960 -0.000 0.000 0.331 81 G C -1.327 173.034 174.900 -0.898 0.000 1.170 81 G CA -0.307 44.551 45.100 -0.403 0.000 0.943 81 G HN 0.339 nan 8.290 nan 0.000 0.483 82 F N 1.021 120.677 119.950 -0.490 0.000 2.496 82 F HA 0.407 4.934 4.527 0.000 0.000 0.341 82 F C 0.085 175.736 175.800 -0.248 0.000 1.134 82 F CA -1.166 56.664 58.000 -0.283 0.000 0.968 82 F CB 2.119 40.995 39.000 -0.207 0.000 1.205 82 F HN 0.192 nan 8.300 nan 0.000 0.436 83 N N 1.981 120.685 118.700 0.006 0.000 2.392 83 N HA 0.634 5.374 4.740 -0.000 0.000 0.283 83 N C -0.402 175.175 175.510 0.113 0.000 1.003 83 N CA -0.212 52.869 53.050 0.053 0.000 0.892 83 N CB 2.150 40.483 38.487 -0.257 0.000 1.193 83 N HN 0.719 nan 8.380 nan 0.000 0.487 84 A N 1.869 124.784 122.820 0.159 0.000 2.386 84 A HA 0.105 4.425 4.320 -0.000 0.000 0.246 84 A C 1.055 178.841 177.584 0.336 0.000 1.089 84 A CA 0.123 52.270 52.037 0.183 0.000 0.790 84 A CB -0.058 19.020 19.000 0.129 0.000 1.042 84 A HN 0.875 nan 8.150 nan 0.000 0.497 85 H N -0.286 118.941 119.070 0.263 0.000 2.518 85 H HA -0.121 4.435 4.556 -0.000 0.000 0.292 85 H C 1.251 176.788 175.328 0.348 0.000 1.068 85 H CA 1.335 57.619 56.048 0.394 0.000 1.275 85 H CB 0.280 30.261 29.762 0.365 0.000 1.375 85 H HN 0.816 nan 8.280 nan 0.000 0.563 86 E N 0.742 121.144 120.200 0.337 0.000 2.265 86 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 86 E C 2.258 178.989 176.600 0.219 0.000 0.996 86 E CA 0.710 57.251 56.400 0.236 0.000 0.832 86 E CB -0.004 29.790 29.700 0.158 0.000 0.756 86 E HN 0.455 nan 8.360 nan 0.000 0.491 87 A N -0.113 122.841 122.820 0.222 0.000 2.019 87 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 87 A C 1.544 179.266 177.584 0.230 0.000 1.164 87 A CA 1.074 53.215 52.037 0.172 0.000 0.644 87 A CB -0.628 18.433 19.000 0.102 0.000 0.805 87 A HN 0.270 nan 8.150 nan 0.000 0.449 88 Y N -0.274 120.195 120.300 0.282 0.000 2.097 88 Y HA -0.210 4.340 4.550 -0.000 0.000 0.282 88 Y C 2.566 178.518 175.900 0.087 0.000 1.152 88 Y CA 1.952 60.123 58.100 0.119 0.000 1.136 88 Y CB -0.499 37.951 38.460 -0.017 0.000 0.975 88 Y HN 0.416 nan 8.280 nan 0.000 0.498 89 E N 0.542 120.892 120.200 0.251 0.000 2.077 89 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 89 E C 0.677 177.345 176.600 0.113 0.000 0.989 89 E CA 0.541 57.029 56.400 0.145 0.000 0.800 89 E CB -0.458 29.311 29.700 0.114 0.000 0.746 89 E HN 0.295 nan 8.360 nan 0.000 0.452 93 L N -0.350 120.997 121.223 0.207 0.000 2.959 93 L HA 0.389 4.729 4.340 -0.000 0.000 0.259 93 L C 1.939 178.941 176.870 0.220 0.000 1.185 93 L CA 0.247 55.295 54.840 0.346 0.000 0.998 93 L CB 0.338 42.612 42.059 0.359 0.000 1.337 93 L HN 0.357 nan 8.230 nan 0.000 0.555 94 A N 1.074 123.934 122.820 0.066 0.000 1.927 94 A HA -0.255 4.064 4.320 -0.000 0.000 0.220 94 A C 2.244 179.682 177.584 -0.244 0.000 1.185 94 A CA 1.985 53.969 52.037 -0.087 0.000 0.639 94 A CB -0.337 18.630 19.000 -0.055 0.000 0.820 94 A HN 0.595 nan 8.150 nan 0.000 0.451 95 Q N -1.408 118.188 119.800 -0.340 0.000 2.508 95 Q HA -0.084 4.256 4.340 -0.000 0.000 0.214 95 Q C 0.524 176.133 176.000 -0.651 0.000 0.979 95 Q CA 1.122 56.609 55.803 -0.527 0.000 0.911 95 Q CB -0.546 27.793 28.738 -0.665 0.000 0.969 95 Q HN 0.668 nan 8.270 nan 0.000 0.504 96 F N 1.128 120.968 119.950 -0.183 0.000 2.661 96 F HA 0.210 4.737 4.527 -0.000 0.000 0.306 96 F C 2.071 177.631 175.800 -0.399 0.000 1.094 96 F CA 0.108 57.989 58.000 -0.198 0.000 1.254 96 F CB 0.283 39.219 39.000 -0.106 0.000 1.040 96 F HN 0.092 nan 8.300 nan 0.000 0.562 97 S N -0.819 114.549 115.700 -0.553 0.000 2.423 97 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 97 S C 0.668 174.952 174.600 -0.527 0.000 1.014 97 S CA 0.591 58.154 58.200 -1.061 0.000 0.965 97 S CB -0.479 62.079 63.200 -1.070 0.000 0.785 97 S HN 0.401 nan 8.310 nan 0.000 0.495 98 E N 2.639 122.669 120.200 -0.284 0.000 2.105 98 E HA 0.320 4.669 4.350 -0.000 0.000 0.285 98 E C -0.108 176.450 176.600 -0.069 0.000 1.055 98 E CA -0.214 56.099 56.400 -0.145 0.000 0.843 98 E CB 0.934 30.571 29.700 -0.105 0.000 1.067 98 E HN 0.597 nan 8.360 nan 0.000 0.398 99 T N -0.226 114.313 114.554 -0.025 0.000 2.940 99 T HA 0.702 5.052 4.350 -0.000 0.000 0.288 99 T C -0.136 174.592 174.700 0.046 0.000 1.045 99 T CA -0.921 61.197 62.100 0.031 0.000 1.018 99 T CB 1.740 70.653 68.868 0.075 0.000 1.151 99 T HN 0.318 nan 8.240 nan 0.000 0.529 100 S N -0.820 114.915 115.700 0.059 0.000 2.556 100 S HA 0.793 5.263 4.470 -0.000 0.000 0.271 100 S C 0.454 175.091 174.600 0.063 0.000 1.135 100 S CA -0.216 58.016 58.200 0.054 0.000 0.858 100 S CB 1.008 64.231 63.200 0.038 0.000 1.114 100 S HN 2.393 nan 8.310 nan 0.000 0.468 101 G N 0.899 109.732 108.800 0.055 0.000 2.692 101 G HA2 0.040 4.000 3.960 -0.000 0.000 0.248 101 G HA3 0.040 4.000 3.960 -0.000 0.000 0.248 101 G C -0.562 174.377 174.900 0.065 0.000 1.340 101 G CA 0.347 45.477 45.100 0.051 0.000 0.896 101 G HN 2.198 nan 8.290 nan 0.000 0.570 102 I N -3.901 116.700 120.570 0.051 0.000 2.647 102 I HA 0.833 5.002 4.170 -0.000 0.000 0.295 102 I C 0.168 176.325 176.117 0.065 0.000 1.078 102 I CA -1.056 60.270 61.300 0.044 0.000 1.048 102 I CB 2.180 40.157 38.000 -0.039 0.000 1.239 102 I HN 0.543 nan 8.210 nan 0.000 0.421 103 K N 4.334 124.822 120.400 0.146 0.000 2.438 103 K HA 0.356 4.676 4.320 -0.000 0.000 0.206 103 K C -0.948 175.805 176.600 0.256 0.000 1.081 103 K CA -0.016 56.375 56.287 0.174 0.000 1.053 103 K CB 0.622 33.229 32.500 0.179 0.000 0.908 103 K HN 0.699 nan 8.250 nan 0.000 0.556 104 F N 0.099 120.093 119.950 0.074 0.000 2.685 104 F HA 0.673 5.200 4.527 -0.000 0.000 0.315 104 F C -1.975 173.882 175.800 0.096 0.000 1.126 104 F CA -1.724 56.317 58.000 0.070 0.000 0.950 104 F CB 1.012 40.050 39.000 0.063 0.000 1.360 104 F HN -0.221 nan 8.300 nan 0.000 0.469 105 L N 0.571 121.810 121.223 0.027 0.000 2.506 105 L HA 0.706 5.046 4.340 -0.000 0.000 0.257 105 L C -2.177 174.784 176.870 0.153 0.000 0.964 105 L CA -1.213 53.603 54.840 -0.040 0.000 0.836 105 L CB 1.936 43.994 42.059 -0.002 0.000 1.384 105 L HN 0.825 nan 8.230 nan 0.000 0.410 106 L N 2.818 124.139 121.223 0.164 0.000 2.282 106 L HA 0.527 4.867 4.340 -0.000 0.000 0.288 106 L C -0.180 176.563 176.870 -0.212 0.000 1.033 106 L CA -0.383 54.420 54.840 -0.063 0.000 0.807 106 L CB 1.407 43.414 42.059 -0.086 0.000 1.209 106 L HN 0.805 nan 8.230 nan 0.000 0.423 107 N N 3.616 122.124 118.700 -0.320 0.000 2.437 107 N HA 0.326 5.066 4.740 -0.000 0.000 0.259 107 N C -1.560 173.728 175.510 -0.369 0.000 0.983 107 N CA -0.396 52.550 53.050 -0.174 0.000 0.937 107 N CB 0.889 39.383 38.487 0.011 0.000 1.122 107 N HN 0.248 nan 8.380 nan 0.000 0.499 108 F N 1.845 121.846 119.950 0.085 0.000 2.411 108 F HA 0.323 4.850 4.527 0.000 0.000 0.352 108 F C 0.519 176.343 175.800 0.039 0.000 1.123 108 F CA -0.822 57.169 58.000 -0.015 0.000 1.044 108 F CB 1.053 39.901 39.000 -0.253 0.000 1.135 108 F HN 0.204 nan 8.300 nan 0.000 0.461 109 D N 2.929 123.417 120.400 0.147 0.000 2.210 109 D HA 0.478 5.117 4.640 -0.000 0.000 0.249 109 D C -0.256 176.104 176.300 0.100 0.000 1.062 109 D CA -0.003 54.032 54.000 0.059 0.000 0.891 109 D CB 2.127 42.897 40.800 -0.050 0.000 1.186 109 D HN 0.303 nan 8.370 nan 0.000 0.432 110 V N -0.790 119.171 119.914 0.077 0.000 3.019 110 V HA 0.338 4.458 4.120 -0.000 0.000 0.317 110 V C 0.926 177.039 176.094 0.031 0.000 1.094 110 V CA -0.812 61.537 62.300 0.081 0.000 1.000 110 V CB 1.905 33.795 31.823 0.112 0.000 1.060 110 V HN 0.298 nan 8.190 nan 0.000 0.443 111 D N 1.192 121.609 120.400 0.028 0.000 2.144 111 D HA -0.016 4.624 4.640 -0.000 0.000 0.199 111 D C 0.903 177.203 176.300 -0.001 0.000 0.984 111 D CA 1.965 55.969 54.000 0.007 0.000 0.834 111 D CB 0.139 40.944 40.800 0.009 0.000 0.955 111 D HN 1.062 nan 8.370 nan 0.000 0.465 112 T N -3.790 110.770 114.554 0.011 0.000 2.887 112 T HA 0.257 4.607 4.350 -0.000 0.000 0.292 112 T C 0.599 175.313 174.700 0.023 0.000 1.087 112 T CA -0.922 61.180 62.100 0.003 0.000 1.009 112 T CB 1.857 70.722 68.868 -0.004 0.000 1.203 112 T HN -0.266 nan 8.240 nan 0.000 0.518 113 K N 0.467 120.859 120.400 -0.013 0.000 2.026 113 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 113 K C 1.558 178.173 176.600 0.024 0.000 1.048 113 K CA 1.861 58.125 56.287 -0.039 0.000 0.929 113 K CB -0.497 31.859 32.500 -0.240 0.000 0.713 113 K HN 0.686 nan 8.250 nan 0.000 0.439 114 E N 0.511 120.707 120.200 -0.007 0.000 2.153 114 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 114 E C 1.813 178.449 176.600 0.060 0.000 0.988 114 E CA 1.211 57.624 56.400 0.023 0.000 0.811 114 E CB -0.347 29.352 29.700 -0.003 0.000 0.746 114 E HN 0.423 nan 8.360 nan 0.000 0.466 115 A N 0.455 123.310 122.820 0.058 0.000 1.933 115 A HA -0.167 4.152 4.320 -0.000 0.000 0.218 115 A C 2.423 180.063 177.584 0.093 0.000 1.175 115 A CA 1.411 53.483 52.037 0.059 0.000 0.628 115 A CB -0.649 18.384 19.000 0.055 0.000 0.814 115 A HN 0.166 nan 8.150 nan 0.000 0.444 116 V N 0.676 120.679 119.914 0.148 0.000 2.295 116 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 116 V C 2.152 178.332 176.094 0.144 0.000 1.049 116 V CA 2.239 64.640 62.300 0.168 0.000 1.024 116 V CB -0.790 31.177 31.823 0.241 0.000 0.648 116 V HN 0.519 nan 8.190 nan 0.000 0.447 117 D N 0.089 120.604 120.400 0.192 0.000 2.144 117 D HA -0.158 4.482 4.640 -0.000 0.000 0.199 117 D C 2.213 178.557 176.300 0.073 0.000 0.984 117 D CA 1.269 55.355 54.000 0.143 0.000 0.834 117 D CB -0.141 40.750 40.800 0.151 0.000 0.955 117 D HN 0.461 nan 8.370 nan 0.000 0.465 118 K N -0.080 120.352 120.400 0.054 0.000 2.167 118 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 118 K C 1.936 178.533 176.600 -0.004 0.000 1.052 118 K CA 0.097 56.395 56.287 0.018 0.000 0.956 118 K CB 0.072 32.575 32.500 0.006 0.000 0.735 118 K HN -0.009 nan 8.250 nan 0.000 0.451 119 L N 0.830 122.055 121.223 0.004 0.000 2.313 119 L HA -0.067 4.273 4.340 -0.000 0.000 0.214 119 L C 1.824 178.679 176.870 -0.026 0.000 1.119 119 L CA 1.033 55.850 54.840 -0.038 0.000 0.809 119 L CB 0.004 42.050 42.059 -0.020 0.000 0.933 119 L HN -0.115 nan 8.230 nan 0.000 0.449 120 V N 1.419 121.345 119.914 0.019 0.000 2.287 120 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 120 V C -0.305 175.795 176.094 0.010 0.000 1.053 120 V CA 2.308 64.624 62.300 0.028 0.000 1.027 120 V CB -1.726 30.114 31.823 0.029 0.000 0.646 120 V HN 0.399 nan 8.190 nan 0.000 0.447 121 P HA -0.061 nan 4.420 nan 0.000 0.221 121 P C 1.871 179.152 177.300 -0.033 0.000 1.150 121 P CA 1.155 64.249 63.100 -0.010 0.000 0.800 121 P CB -0.003 31.691 31.700 -0.009 0.000 0.787 122 V N 0.998 120.872 119.914 -0.066 0.000 2.343 122 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 122 V C 2.838 178.847 176.094 -0.142 0.000 1.051 122 V CA 2.247 64.474 62.300 -0.122 0.000 1.036 122 V CB -1.624 30.091 31.823 -0.181 0.000 0.654 122 V HN 0.106 nan 8.190 nan 0.000 0.451 123 A N -0.077 122.675 122.820 -0.113 0.000 1.898 123 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 123 A C 2.165 179.819 177.584 0.117 0.000 1.181 123 A CA 1.807 53.825 52.037 -0.032 0.000 0.620 123 A CB -0.531 18.560 19.000 0.151 0.000 0.819 123 A HN 0.500 nan 8.150 nan 0.000 0.442 124 I N -0.126 120.490 120.570 0.075 0.000 2.286 124 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 124 I C 2.885 179.032 176.117 0.050 0.000 1.115 124 I CA 1.040 62.383 61.300 0.071 0.000 1.392 124 I CB -0.288 37.732 38.000 0.035 0.000 1.065 124 I HN 0.354 nan 8.210 nan 0.000 0.418 125 A N 0.592 123.420 122.820 0.014 0.000 2.015 125 A HA -0.042 4.277 4.320 -0.000 0.000 0.219 125 A C 2.381 179.971 177.584 0.010 0.000 1.163 125 A CA 1.605 53.640 52.037 -0.002 0.000 0.646 125 A CB -0.564 18.416 19.000 -0.032 0.000 0.806 125 A HN 0.431 nan 8.150 nan 0.000 0.448 126 A N -2.122 120.714 122.820 0.027 0.000 2.208 126 A HA 0.427 4.747 4.320 -0.000 0.000 0.209 126 A C 1.615 179.341 177.584 0.237 0.000 1.161 126 A CA 1.269 53.349 52.037 0.071 0.000 0.782 126 A CB -0.529 18.408 19.000 -0.105 0.000 0.816 126 A HN 1.732 nan 8.150 nan 0.000 0.477 127 G N -2.561 106.347 108.800 0.181 0.000 2.205 127 G HA2 0.224 4.184 3.960 -0.000 0.000 0.180 127 G HA3 0.224 4.184 3.960 -0.000 0.000 0.180 127 G C 0.379 175.288 174.900 0.016 0.000 1.004 127 G CA 0.064 45.212 45.100 0.079 0.000 0.670 127 G HN 1.314 nan 8.290 nan 0.000 0.496 128 A N -0.154 122.766 122.820 0.166 0.000 2.296 128 A HA 0.800 5.120 4.320 -0.000 0.000 0.264 128 A C 0.438 178.059 177.584 0.063 0.000 1.097 128 A CA 0.847 52.964 52.037 0.133 0.000 0.811 128 A CB 0.638 19.899 19.000 0.436 0.000 1.072 128 A HN 0.700 nan 8.150 nan 0.000 0.495 129 T N 1.140 115.711 114.554 0.029 0.000 2.812 129 T HA 0.439 4.789 4.350 -0.000 0.000 0.282 129 T C -0.639 174.042 174.700 -0.031 0.000 0.990 129 T CA -0.250 61.849 62.100 -0.003 0.000 0.960 129 T CB 0.940 69.799 68.868 -0.016 0.000 0.948 129 T HN 0.548 nan 8.240 nan 0.000 0.438 130 L N 5.252 126.459 121.223 -0.027 0.000 2.319 130 L HA 0.376 4.716 4.340 -0.000 0.000 0.280 130 L C 0.486 177.325 176.870 -0.051 0.000 1.099 130 L CA 0.090 54.901 54.840 -0.048 0.000 0.828 130 L CB 0.022 42.066 42.059 -0.026 0.000 1.150 130 L HN 0.600 nan 8.230 nan 0.000 0.442 131 I N 2.924 123.452 120.570 -0.070 0.000 3.039 131 I HA 0.168 4.338 4.170 -0.000 0.000 0.270 131 I C 0.608 176.686 176.117 -0.064 0.000 1.150 131 I CA 0.607 61.870 61.300 -0.061 0.000 1.448 131 I CB -0.329 37.632 38.000 -0.065 0.000 1.197 131 I HN 0.628 nan 8.210 nan 0.000 0.450 132 K N 1.521 121.882 120.400 -0.065 0.000 2.579 132 K HA 0.572 4.892 4.320 -0.000 0.000 0.250 132 K C -0.546 176.034 176.600 -0.033 0.000 0.952 132 K CA -0.373 55.866 56.287 -0.080 0.000 0.857 132 K CB 2.037 34.470 32.500 -0.111 0.000 1.123 132 K HN 0.040 nan 8.250 nan 0.000 0.433 133 A N 4.797 127.597 122.820 -0.033 0.000 2.466 133 A HA 0.258 4.578 4.320 -0.000 0.000 0.238 133 A C -2.247 175.364 177.584 0.045 0.000 1.074 133 A CA -0.836 51.201 52.037 0.000 0.000 0.774 133 A CB -0.459 18.543 19.000 0.003 0.000 1.015 133 A HN 0.527 nan 8.150 nan 0.000 0.498 134 P HA 0.177 nan 4.420 nan 0.000 0.259 134 P C -0.891 176.325 177.300 -0.141 0.000 1.163 134 P CA 1.280 64.229 63.100 -0.253 0.000 0.760 134 P CB -0.231 31.292 31.700 -0.295 0.000 0.762 135 Y N -0.412 119.621 120.300 -0.445 0.000 2.689 135 Y HA 0.547 5.097 4.550 -0.000 0.000 0.333 135 Y C -1.004 174.863 175.900 -0.055 0.000 1.208 135 Y CA -1.466 56.557 58.100 -0.129 0.000 1.055 135 Y CB 1.341 39.760 38.460 -0.068 0.000 1.304 135 Y HN 0.215 nan 8.280 nan 0.000 0.455 136 E N 2.074 122.224 120.200 -0.084 0.000 2.156 136 E HA 0.362 4.712 4.350 -0.000 0.000 0.279 136 E C -0.512 175.913 176.600 -0.292 0.000 0.965 136 E CA -0.731 55.568 56.400 -0.169 0.000 0.789 136 E CB 1.386 31.096 29.700 0.016 0.000 1.098 136 E HN 0.810 nan 8.360 nan 0.000 0.397 137 T N 1.224 115.472 114.554 -0.511 0.000 2.788 137 T HA -0.013 4.337 4.350 -0.000 0.000 0.287 137 T C 1.163 175.531 174.700 -0.553 0.000 1.007 137 T CA -0.126 61.637 62.100 -0.561 0.000 1.005 137 T CB 0.289 68.442 68.868 -1.191 0.000 1.012 137 T HN 0.609 nan 8.240 nan 0.000 0.530 138 Y N 0.188 120.227 120.300 -0.436 0.000 2.497 138 Y HA 0.000 4.550 4.550 -0.001 0.000 0.292 138 Y C 1.451 177.230 175.900 -0.202 0.000 1.137 138 Y CA 0.293 58.239 58.100 -0.257 0.000 1.285 138 Y CB -1.112 37.310 38.460 -0.063 0.000 0.991 138 Y HN 0.730 nan 8.280 nan 0.000 0.556 139 Y N -1.607 118.325 120.300 -0.612 0.000 2.571 139 Y HA 0.442 4.992 4.550 0.000 0.000 0.275 139 Y C -0.414 175.573 175.900 0.146 0.000 1.179 139 Y CA -1.198 56.732 58.100 -0.284 0.000 1.242 139 Y CB -1.423 36.637 38.460 -0.666 0.000 1.126 139 Y HN 0.259 nan 8.280 nan 0.000 0.524 140 H N -2.578 116.404 119.070 -0.146 0.000 2.882 140 H HA -0.160 4.396 4.556 -0.000 0.000 0.314 140 H C -1.610 173.894 175.328 0.293 0.000 1.270 140 H CA 0.385 56.471 56.048 0.063 0.000 1.165 140 H CB -2.143 27.692 29.762 0.121 0.000 1.436 140 H HN 0.505 nan 8.280 nan 0.000 0.431 141 W N 0.652 121.856 121.300 -0.159 0.000 2.587 141 W HA 0.477 5.137 4.660 -0.000 0.000 0.324 141 W C -0.355 176.078 176.519 -0.143 0.000 1.040 141 W CA -1.186 56.120 57.345 -0.063 0.000 1.222 141 W CB 0.642 30.105 29.460 0.006 0.000 1.381 141 W HN 0.218 nan 8.180 nan 0.000 0.483 142 Y N 5.474 125.760 120.300 -0.023 0.000 2.404 142 Y HA 0.413 4.963 4.550 -0.000 0.000 0.344 142 Y C 0.070 175.916 175.900 -0.090 0.000 0.970 142 Y CA -0.389 57.642 58.100 -0.114 0.000 1.180 142 Y CB 0.417 38.841 38.460 -0.060 0.000 1.138 142 Y HN 0.554 nan 8.280 nan 0.000 0.510 143 Q N 4.188 123.678 119.800 -0.517 0.000 2.511 143 Q HA 0.946 5.286 4.340 -0.000 0.000 0.289 143 Q C -2.053 173.816 176.000 -0.218 0.000 1.021 143 Q CA -1.495 54.141 55.803 -0.278 0.000 0.785 143 Q CB 2.029 30.730 28.738 -0.062 0.000 1.472 143 Q HN 0.661 nan 8.270 nan 0.000 0.411 144 A N 0.866 123.658 122.820 -0.047 0.000 2.414 144 A HA 0.719 5.038 4.320 -0.000 0.000 0.306 144 A C -1.131 176.466 177.584 0.022 0.000 1.054 144 A CA -0.700 51.343 52.037 0.011 0.000 0.724 144 A CB 2.092 21.077 19.000 -0.025 0.000 1.267 144 A HN 0.430 nan 8.150 nan 0.000 0.418 145 V N 2.526 122.438 119.914 -0.002 0.000 2.417 145 V HA 0.620 4.740 4.120 -0.000 0.000 0.291 145 V C -0.589 175.393 176.094 -0.187 0.000 1.024 145 V CA -0.196 62.062 62.300 -0.070 0.000 0.861 145 V CB 0.796 32.609 31.823 -0.016 0.000 0.985 145 V HN 0.761 nan 8.190 nan 0.000 0.436 146 L N 5.007 125.983 121.223 -0.412 0.000 2.341 146 L HA 0.673 5.013 4.340 -0.000 0.000 0.254 146 L C -0.702 175.899 176.870 -0.448 0.000 1.040 146 L CA -0.457 54.086 54.840 -0.496 0.000 0.837 146 L CB 1.888 43.504 42.059 -0.739 0.000 1.425 146 L HN 0.371 nan 8.230 nan 0.000 0.414 147 L N 0.811 121.932 121.223 -0.170 0.000 2.346 147 L HA 0.506 4.846 4.340 -0.000 0.000 0.276 147 L C -0.776 176.206 176.870 0.188 0.000 1.006 147 L CA -0.931 53.930 54.840 0.034 0.000 0.817 147 L CB 1.774 43.835 42.059 0.005 0.000 1.272 147 L HN 0.692 nan 8.230 nan 0.000 0.421 148 D N 2.344 122.909 120.400 0.276 0.000 2.414 148 D HA 0.192 4.832 4.640 -0.000 0.000 0.251 148 D C -2.083 174.027 176.300 -0.316 0.000 1.252 148 D CA -1.877 52.011 54.000 -0.187 0.000 0.999 148 D CB 0.134 40.833 40.800 -0.168 0.000 1.093 148 D HN 0.149 nan 8.370 nan 0.000 0.515 149 P HA -0.089 nan 4.420 nan 0.000 0.221 149 P C 0.164 177.401 177.300 -0.104 0.000 1.145 149 P CA 1.204 64.126 63.100 -0.296 0.000 0.795 149 P CB 0.110 31.615 31.700 -0.325 0.000 0.775 150 E N -1.350 118.831 120.200 -0.030 0.000 2.496 150 E HA 0.200 4.550 4.350 -0.000 0.000 0.202 150 E C -0.066 176.595 176.600 0.102 0.000 1.021 150 E CA -0.304 56.136 56.400 0.066 0.000 1.015 150 E CB -0.028 29.750 29.700 0.131 0.000 1.102 150 E HN -0.000 nan 8.360 nan 0.000 0.452 151 R N 1.033 121.573 120.500 0.066 0.000 3.656 151 R HA -0.156 4.184 4.340 -0.000 0.000 0.297 151 R C -1.105 175.252 176.300 0.095 0.000 1.166 151 R CA 0.321 56.463 56.100 0.070 0.000 0.799 151 R CB -1.886 28.451 30.300 0.061 0.000 1.285 151 R HN 0.258 nan 8.270 nan 0.000 0.477 152 N N -0.965 117.826 118.700 0.152 0.000 2.473 152 N HA 0.371 5.111 4.740 -0.000 0.000 0.291 152 N C -0.383 175.211 175.510 0.140 0.000 1.083 152 N CA -0.709 52.414 53.050 0.121 0.000 0.951 152 N CB 1.872 40.547 38.487 0.314 0.000 1.164 152 N HN -0.113 nan 8.380 nan 0.000 0.480 153 V N 2.548 122.433 119.914 -0.048 0.000 2.607 153 V HA 0.502 4.622 4.120 -0.000 0.000 0.289 153 V C -0.336 175.909 176.094 0.252 0.000 1.053 153 V CA -0.229 62.095 62.300 0.040 0.000 0.996 153 V CB -0.301 31.476 31.823 -0.076 0.000 0.995 153 V HN 0.631 nan 8.190 nan 0.000 0.476 154 F N 2.446 122.518 119.950 0.203 0.000 2.645 154 F HA 0.860 5.386 4.527 -0.000 0.000 0.310 154 F C -0.722 175.264 175.800 0.310 0.000 1.102 154 F CA -1.327 56.875 58.000 0.337 0.000 0.952 154 F CB 1.730 41.146 39.000 0.692 0.000 1.326 154 F HN 0.253 nan 8.300 nan 0.000 0.456 155 R N 1.943 122.719 120.500 0.460 0.000 2.750 155 R HA 0.703 5.043 4.340 -0.000 0.000 0.281 155 R C -1.542 175.058 176.300 0.500 0.000 0.972 155 R CA -1.045 55.234 56.100 0.299 0.000 0.912 155 R CB 2.818 33.243 30.300 0.209 0.000 1.187 155 R HN 0.738 nan 8.270 nan 0.000 0.464 156 I N 2.132 122.919 120.570 0.363 0.000 2.354 156 I HA 0.264 4.434 4.170 -0.000 0.000 0.286 156 I C -0.334 175.904 176.117 0.202 0.000 1.007 156 I CA -0.466 61.064 61.300 0.383 0.000 1.167 156 I CB 1.281 39.489 38.000 0.347 0.000 1.320 156 I HN 0.473 nan 8.210 nan 0.000 0.458 157 N N 6.485 125.289 118.700 0.173 0.000 2.262 157 N HA 0.368 5.108 4.740 -0.000 0.000 0.295 157 N C -1.875 173.633 175.510 -0.005 0.000 1.161 157 N CA -0.488 52.603 53.050 0.068 0.000 0.767 157 N CB 2.870 41.400 38.487 0.071 0.000 1.499 157 N HN 0.601 nan 8.380 nan 0.000 0.476 158 N N 2.494 121.169 118.700 -0.042 0.000 2.371 158 N HA 0.181 4.921 4.740 -0.000 0.000 0.291 158 N C -1.537 173.839 175.510 -0.224 0.000 1.053 158 N CA -0.317 52.679 53.050 -0.089 0.000 0.870 158 N CB 1.959 40.472 38.487 0.044 0.000 1.503 158 N HN 0.174 nan 8.380 nan 0.000 0.485 159 V N 4.958 124.637 119.914 -0.392 0.000 2.405 159 V HA 0.203 4.323 4.120 -0.000 0.000 0.264 159 V C 1.215 177.226 176.094 -0.137 0.000 1.048 159 V CA -0.305 61.709 62.300 -0.476 0.000 0.966 159 V CB 0.225 31.736 31.823 -0.520 0.000 1.015 159 V HN 0.525 nan 8.190 nan 0.000 0.477 160 L N 0.000 121.222 121.223 -0.002 0.000 2.949 160 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 160 L CA 0.000 54.865 54.840 0.042 0.000 0.813 160 L CB 0.000 42.124 42.059 0.108 0.000 0.961 160 L HN 0.000 nan 8.230 nan 0.000 0.502