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 2g16_1_B DATA FIRST_RESID 68 DATA SEQUENCE VQCFSRYPDH MKQHDFFKSA MPEGYVQERT ISFKDDGNYK TRAEVKFEGD DATA SEQUENCE TLVNRIELKG IDFKEDGNIL GHKLEYNYNS HNVYITADKQ KNGIKANFKI DATA SEQUENCE RHNIEDGSVQ LADHYQQNTP IGDGPVLLPD NHYLSTQSAL SKDPNEKRDH DATA SEQUENCE MVLLEFVTAA GIT 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 68 V HA 0.000 nan 4.120 nan 0.000 0.244 68 V C 0.000 176.155 176.094 0.102 0.000 1.182 68 V CA 0.000 62.385 62.300 0.142 0.000 1.235 68 V CB 0.000 31.954 31.823 0.219 0.000 1.184 69 Q N 0.405 120.135 119.800 -0.116 0.000 2.541 69 Q HA -0.050 4.288 4.340 -0.004 0.000 0.215 69 Q C 1.927 177.631 176.000 -0.494 0.000 0.977 69 Q CA 1.556 57.079 55.803 -0.467 0.000 0.934 69 Q CB -0.054 28.058 28.738 -1.043 0.000 0.988 69 Q HN 1.117 nan 8.270 nan 0.000 0.521 70 C N -1.871 117.309 119.300 -0.200 0.000 2.522 70 C HA 0.106 4.564 4.460 -0.004 0.000 0.271 70 C C 1.295 176.065 174.990 -0.366 0.000 1.425 70 C CA -0.480 58.438 59.018 -0.166 0.000 1.751 70 C CB -1.265 26.397 27.740 -0.130 0.000 1.775 70 C HN 0.245 nan 8.230 nan 0.000 0.557 71 F N 1.714 121.665 119.950 0.001 0.000 2.641 71 F HA 0.265 4.791 4.527 -0.003 0.000 0.302 71 F C 1.303 177.124 175.800 0.035 0.000 1.098 71 F CA -0.166 57.844 58.000 0.017 0.000 1.318 71 F CB -0.263 38.721 39.000 -0.026 0.000 1.035 71 F HN 0.003 nan 8.300 nan 0.000 0.551 72 S N 1.019 116.816 115.700 0.162 0.000 2.564 72 S HA 0.159 4.626 4.470 -0.004 0.000 0.278 72 S C 0.476 175.212 174.600 0.227 0.000 1.333 72 S CA -0.604 57.691 58.200 0.159 0.000 1.048 72 S CB 0.688 63.991 63.200 0.171 0.000 0.900 72 S HN 0.262 nan 8.310 nan 0.000 0.505 73 R N 2.367 122.941 120.500 0.124 0.000 2.248 73 R HA 0.154 4.491 4.340 -0.004 0.000 0.337 73 R C -1.517 174.814 176.300 0.051 0.000 1.085 73 R CA -0.128 56.042 56.100 0.116 0.000 0.934 73 R CB 0.040 30.384 30.300 0.074 0.000 1.034 73 R HN 0.564 nan 8.270 nan 0.000 0.465 74 Y N 6.116 126.419 120.300 0.005 0.000 2.341 74 Y HA 0.295 4.843 4.550 -0.003 0.000 0.340 74 Y C -1.730 174.130 175.900 -0.067 0.000 0.997 74 Y CA -2.263 55.815 58.100 -0.037 0.000 1.149 74 Y CB 1.336 39.781 38.460 -0.025 0.000 1.171 74 Y HN 0.591 nan 8.280 nan 0.000 0.494 75 P HA -0.034 nan 4.420 nan 0.000 0.268 75 P C 0.436 177.703 177.300 -0.054 0.000 1.208 75 P CA 0.152 63.214 63.100 -0.064 0.000 0.777 75 P CB 0.866 32.461 31.700 -0.175 0.000 0.875 76 D N 0.673 121.093 120.400 0.033 0.000 2.133 76 D HA -0.264 4.373 4.640 -0.004 0.000 0.195 76 D C 1.533 177.861 176.300 0.047 0.000 0.997 76 D CA 1.322 55.350 54.000 0.048 0.000 0.840 76 D CB -0.170 40.674 40.800 0.073 0.000 0.947 76 D HN 0.566 nan 8.370 nan 0.000 0.452 77 H N -0.714 118.378 119.070 0.036 0.000 2.561 77 H HA 0.008 4.561 4.556 -0.005 0.000 0.278 77 H C 1.186 176.562 175.328 0.080 0.000 1.014 77 H CA 0.644 56.716 56.048 0.040 0.000 1.211 77 H CB -0.263 29.515 29.762 0.028 0.000 1.365 77 H HN 0.335 nan 8.280 nan 0.000 0.594 78 M N 0.210 119.653 119.600 -0.262 0.000 2.347 78 M HA 0.146 4.623 4.480 -0.004 0.000 0.302 78 M C 1.477 177.828 176.300 0.085 0.000 1.051 78 M CA -0.106 55.170 55.300 -0.039 0.000 0.988 78 M CB 0.694 33.170 32.600 -0.207 0.000 1.475 78 M HN 0.004 nan 8.290 nan 0.000 0.530 79 K N 1.256 121.655 120.400 -0.003 0.000 2.281 79 K HA -0.152 4.166 4.320 -0.004 0.000 0.203 79 K C 1.893 178.394 176.600 -0.165 0.000 1.046 79 K CA 1.029 57.284 56.287 -0.052 0.000 0.938 79 K CB 0.027 32.501 32.500 -0.043 0.000 0.737 79 K HN 0.464 nan 8.250 nan 0.000 0.458 80 Q N -0.088 119.561 119.800 -0.251 0.000 2.444 80 Q HA -0.100 4.238 4.340 -0.004 0.000 0.206 80 Q C 0.350 176.039 176.000 -0.518 0.000 0.948 80 Q CA 1.106 56.687 55.803 -0.370 0.000 0.946 80 Q CB 0.126 28.634 28.738 -0.383 0.000 1.027 80 Q HN 0.479 nan 8.270 nan 0.000 0.513 81 H N 0.144 119.131 119.070 -0.137 0.000 2.594 81 H HA 0.212 4.766 4.556 -0.003 0.000 0.279 81 H C -0.498 174.669 175.328 -0.268 0.000 1.042 81 H CA -0.282 55.669 56.048 -0.162 0.000 1.177 81 H CB 0.704 30.325 29.762 -0.235 0.000 1.524 81 H HN 0.210 nan 8.280 nan 0.000 0.537 82 D N 0.999 121.145 120.400 -0.424 0.000 2.494 82 D HA -0.041 4.597 4.640 -0.004 0.000 0.217 82 D C 0.942 177.012 176.300 -0.383 0.000 1.153 82 D CA -0.439 53.105 54.000 -0.759 0.000 0.954 82 D CB -0.199 40.059 40.800 -0.904 0.000 1.034 82 D HN 0.067 nan 8.370 nan 0.000 0.518 83 F N 3.776 123.442 119.950 -0.474 0.000 2.084 83 F HA -0.148 4.376 4.527 -0.005 0.000 0.296 83 F C 1.354 176.928 175.800 -0.376 0.000 1.111 83 F CA 1.319 59.045 58.000 -0.457 0.000 1.224 83 F CB -0.308 38.316 39.000 -0.626 0.000 0.991 83 F HN 0.204 nan 8.300 nan 0.000 0.471 84 F N 1.287 121.049 119.950 -0.314 0.000 2.063 84 F HA -0.260 4.265 4.527 -0.003 0.000 0.298 84 F C 2.429 178.109 175.800 -0.200 0.000 1.109 84 F CA 2.126 59.944 58.000 -0.303 0.000 1.212 84 F CB -1.282 37.680 39.000 -0.062 0.000 0.973 84 F HN -0.064 nan 8.300 nan 0.000 0.480 85 K N 0.040 120.424 120.400 -0.027 0.000 2.155 85 K HA -0.082 4.236 4.320 -0.004 0.000 0.203 85 K C 2.234 178.758 176.600 -0.126 0.000 1.052 85 K CA 1.358 57.604 56.287 -0.069 0.000 0.948 85 K CB -0.379 32.059 32.500 -0.102 0.000 0.728 85 K HN 0.350 nan 8.250 nan 0.000 0.448 86 S N 0.726 116.291 115.700 -0.225 0.000 2.447 86 S HA -0.037 4.431 4.470 -0.004 0.000 0.233 86 S C 2.051 176.520 174.600 -0.217 0.000 1.006 86 S CA 0.804 58.874 58.200 -0.216 0.000 0.957 86 S CB -0.030 63.033 63.200 -0.229 0.000 0.773 86 S HN 0.253 nan 8.310 nan 0.000 0.507 87 A N 1.052 123.695 122.820 -0.295 0.000 2.169 87 A HA 0.400 4.717 4.320 -0.004 0.000 0.212 87 A C 1.014 178.573 177.584 -0.042 0.000 1.153 87 A CA 0.169 52.085 52.037 -0.201 0.000 0.756 87 A CB -0.329 18.504 19.000 -0.279 0.000 0.813 87 A HN 0.473 nan 8.150 nan 0.000 0.471 88 M N 0.239 119.829 119.600 -0.016 0.000 2.255 88 M HA 0.206 4.683 4.480 -0.004 0.000 0.336 88 M C -1.344 174.946 176.300 -0.017 0.000 1.135 88 M CA -2.312 53.021 55.300 0.055 0.000 1.145 88 M CB 0.070 32.758 32.600 0.148 0.000 1.473 88 M HN 0.022 nan 8.290 nan 0.000 0.462 89 P HA -0.045 nan 4.420 nan 0.000 0.229 89 P C 0.463 177.830 177.300 0.112 0.000 1.160 89 P CA 1.048 64.187 63.100 0.066 0.000 0.777 89 P CB 0.296 31.948 31.700 -0.080 0.000 0.814 90 E N 0.455 120.683 120.200 0.046 0.000 2.153 90 E HA 0.108 4.455 4.350 -0.004 0.000 0.194 90 E C 1.433 178.051 176.600 0.030 0.000 0.988 90 E CA 1.251 57.673 56.400 0.036 0.000 0.811 90 E CB -0.857 28.857 29.700 0.023 0.000 0.746 90 E HN 0.394 nan 8.360 nan 0.000 0.466 91 G N -0.570 108.247 108.800 0.028 0.000 2.660 91 G HA2 -0.149 3.808 3.960 -0.004 0.000 0.215 91 G HA3 -0.149 3.808 3.960 -0.004 0.000 0.215 91 G C -0.821 174.117 174.900 0.063 0.000 1.345 91 G CA -0.378 44.704 45.100 -0.031 0.000 0.877 91 G HN 0.308 nan 8.290 nan 0.000 0.549 92 Y N -3.343 116.996 120.300 0.066 0.000 2.609 92 Y HA 0.769 5.316 4.550 -0.005 0.000 0.342 92 Y C -0.183 175.799 175.900 0.137 0.000 1.058 92 Y CA -1.573 56.607 58.100 0.133 0.000 1.055 92 Y CB 1.243 39.848 38.460 0.241 0.000 1.292 92 Y HN 0.737 nan 8.280 nan 0.000 0.476 93 V N 2.536 122.671 119.914 0.368 0.000 2.370 93 V HA 0.358 4.475 4.120 -0.004 0.000 0.279 93 V C -0.559 175.743 176.094 0.346 0.000 1.029 93 V CA -0.551 61.901 62.300 0.253 0.000 0.870 93 V CB 1.131 33.054 31.823 0.166 0.000 0.984 93 V HN 0.834 nan 8.190 nan 0.000 0.451 94 Q N 3.878 123.871 119.800 0.321 0.000 2.333 94 Q HA 0.483 4.821 4.340 -0.004 0.000 0.265 94 Q C -0.818 175.297 176.000 0.192 0.000 0.989 94 Q CA -0.446 55.542 55.803 0.308 0.000 0.842 94 Q CB 1.469 30.448 28.738 0.401 0.000 1.262 94 Q HN 0.790 nan 8.270 nan 0.000 0.451 95 E N 3.371 123.660 120.200 0.149 0.000 2.199 95 E HA 0.525 4.873 4.350 -0.004 0.000 0.269 95 E C -0.991 175.673 176.600 0.106 0.000 0.899 95 E CA -0.757 55.714 56.400 0.118 0.000 0.772 95 E CB 1.908 31.670 29.700 0.104 0.000 1.155 95 E HN 0.399 nan 8.360 nan 0.000 0.408 96 R N 1.121 121.689 120.500 0.113 0.000 2.771 96 R HA 0.493 4.830 4.340 -0.004 0.000 0.274 96 R C -1.150 175.206 176.300 0.093 0.000 0.987 96 R CA -0.794 55.365 56.100 0.099 0.000 0.908 96 R CB 2.512 32.877 30.300 0.108 0.000 1.213 96 R HN 0.399 nan 8.270 nan 0.000 0.468 97 T N 2.948 117.546 114.554 0.072 0.000 2.864 97 T HA 0.463 4.811 4.350 -0.004 0.000 0.299 97 T C -0.059 174.569 174.700 -0.120 0.000 1.011 97 T CA -0.447 61.673 62.100 0.034 0.000 0.975 97 T CB 0.634 69.543 68.868 0.068 0.000 0.962 97 T HN 0.317 nan 8.240 nan 0.000 0.448 98 I N 2.969 123.425 120.570 -0.190 0.000 2.328 98 I HA 0.302 4.469 4.170 -0.004 0.000 0.287 98 I C 0.181 176.017 176.117 -0.468 0.000 1.012 98 I CA -0.487 60.494 61.300 -0.531 0.000 1.195 98 I CB 1.201 38.841 38.000 -0.600 0.000 1.350 98 I HN 0.475 nan 8.210 nan 0.000 0.464 99 S N 6.534 121.952 115.700 -0.470 0.000 2.420 99 S HA 0.486 4.953 4.470 -0.004 0.000 0.313 99 S C -0.402 173.953 174.600 -0.408 0.000 1.079 99 S CA -0.498 57.502 58.200 -0.333 0.000 1.104 99 S CB 0.246 63.324 63.200 -0.202 0.000 0.969 99 S HN 0.247 nan 8.310 nan 0.000 0.471 100 F N 2.805 122.650 119.950 -0.175 0.000 2.424 100 F HA 0.286 4.811 4.527 -0.004 0.000 0.356 100 F C 0.977 176.713 175.800 -0.107 0.000 1.110 100 F CA -0.657 57.278 58.000 -0.108 0.000 1.161 100 F CB 0.620 39.574 39.000 -0.075 0.000 1.115 100 F HN 0.377 nan 8.300 nan 0.000 0.507 101 K N 4.168 124.610 120.400 0.069 0.000 2.472 101 K HA -0.091 4.227 4.320 -0.004 0.000 0.280 101 K C 0.133 176.753 176.600 0.034 0.000 1.028 101 K CA 0.433 56.734 56.287 0.024 0.000 1.045 101 K CB 0.137 32.647 32.500 0.016 0.000 0.902 101 K HN 0.743 nan 8.250 nan 0.000 0.478 102 D N 1.897 122.294 120.400 -0.004 0.000 2.945 102 D HA -0.215 4.423 4.640 -0.004 0.000 0.225 102 D C -0.305 175.982 176.300 -0.022 0.000 1.158 102 D CA 1.269 55.262 54.000 -0.013 0.000 0.805 102 D CB -0.389 40.411 40.800 -0.000 0.000 1.098 102 D HN 0.685 nan 8.370 nan 0.000 0.426 103 D N -1.859 118.512 120.400 -0.048 0.000 3.344 103 D HA 0.537 5.175 4.640 -0.004 0.000 0.308 103 D C 0.653 176.763 176.300 -0.317 0.000 1.356 103 D CA 0.308 54.238 54.000 -0.118 0.000 0.998 103 D CB 0.627 41.411 40.800 -0.028 0.000 1.370 103 D HN 0.014 nan 8.370 nan 0.000 0.610 104 G N -0.828 107.483 108.800 -0.815 0.000 2.510 104 G HA2 0.509 4.466 3.960 -0.004 0.000 0.280 104 G HA3 0.509 4.466 3.960 -0.004 0.000 0.280 104 G C -0.591 173.795 174.900 -0.856 0.000 1.386 104 G CA -0.319 44.012 45.100 -1.282 0.000 1.047 104 G HN 0.657 nan 8.290 nan 0.000 0.527 105 N N -2.824 115.521 118.700 -0.592 0.000 2.242 105 N HA 0.464 5.201 4.740 -0.004 0.000 0.292 105 N C -1.899 173.820 175.510 0.349 0.000 1.125 105 N CA -0.815 52.211 53.050 -0.040 0.000 0.783 105 N CB 1.768 40.217 38.487 -0.063 0.000 1.558 105 N HN 0.309 nan 8.380 nan 0.000 0.472 106 Y N 0.323 120.813 120.300 0.315 0.000 2.342 106 Y HA 0.486 5.033 4.550 -0.005 0.000 0.334 106 Y C -0.067 175.902 175.900 0.116 0.000 1.067 106 Y CA -1.038 57.222 58.100 0.267 0.000 1.128 106 Y CB 1.665 40.289 38.460 0.274 0.000 1.200 106 Y HN 0.453 nan 8.280 nan 0.000 0.464 107 K N 2.262 122.820 120.400 0.262 0.000 2.450 107 K HA 0.479 4.797 4.320 -0.004 0.000 0.257 107 K C -0.601 176.072 176.600 0.121 0.000 0.953 107 K CA -0.576 55.803 56.287 0.154 0.000 0.844 107 K CB 1.481 34.051 32.500 0.117 0.000 1.103 107 K HN 0.759 nan 8.250 nan 0.000 0.429 108 T N 0.065 114.686 114.554 0.111 0.000 2.912 108 T HA 0.529 4.876 4.350 -0.004 0.000 0.288 108 T C -0.468 174.285 174.700 0.088 0.000 1.030 108 T CA -1.012 61.141 62.100 0.088 0.000 1.020 108 T CB 1.945 70.870 68.868 0.095 0.000 1.056 108 T HN 0.524 nan 8.240 nan 0.000 0.480 109 R N 0.956 121.501 120.500 0.075 0.000 2.502 109 R HA 0.665 5.003 4.340 -0.004 0.000 0.298 109 R C -1.579 174.763 176.300 0.070 0.000 1.018 109 R CA -0.570 55.577 56.100 0.078 0.000 0.899 109 R CB 1.420 31.759 30.300 0.066 0.000 1.181 109 R HN 1.007 nan 8.270 nan 0.000 0.444 110 A N 3.554 126.427 122.820 0.088 0.000 2.413 110 A HA 0.544 4.862 4.320 -0.004 0.000 0.307 110 A C -1.195 176.424 177.584 0.058 0.000 1.087 110 A CA -0.706 51.372 52.037 0.069 0.000 0.750 110 A CB 1.785 20.835 19.000 0.083 0.000 1.296 110 A HN 0.759 nan 8.150 nan 0.000 0.423 111 E N 0.800 121.004 120.200 0.008 0.000 2.185 111 E HA 0.495 4.842 4.350 -0.004 0.000 0.261 111 E C -1.473 175.057 176.600 -0.117 0.000 0.879 111 E CA -0.521 55.858 56.400 -0.034 0.000 0.756 111 E CB 2.108 31.798 29.700 -0.017 0.000 1.152 111 E HN 0.364 nan 8.360 nan 0.000 0.416 112 V N 4.970 124.722 119.914 -0.269 0.000 2.357 112 V HA 0.431 4.548 4.120 -0.004 0.000 0.284 112 V C -0.147 175.708 176.094 -0.397 0.000 1.018 112 V CA -0.464 61.595 62.300 -0.401 0.000 0.841 112 V CB 0.853 32.261 31.823 -0.691 0.000 0.991 112 V HN 0.660 nan 8.190 nan 0.000 0.437 113 K N 3.387 123.635 120.400 -0.254 0.000 2.571 113 K HA 0.607 4.924 4.320 -0.004 0.000 0.289 113 K C -1.647 174.864 176.600 -0.150 0.000 1.028 113 K CA -0.943 55.257 56.287 -0.145 0.000 0.895 113 K CB 1.500 33.968 32.500 -0.054 0.000 1.534 113 K HN 0.190 nan 8.250 nan 0.000 0.421 114 F N 1.326 121.243 119.950 -0.056 0.000 2.394 114 F HA 0.279 4.804 4.527 -0.003 0.000 0.340 114 F C 0.141 175.929 175.800 -0.021 0.000 1.105 114 F CA -0.029 57.954 58.000 -0.029 0.000 1.124 114 F CB 1.363 40.346 39.000 -0.027 0.000 1.145 114 F HN 0.356 nan 8.300 nan 0.000 0.505 115 E N 3.185 123.482 120.200 0.161 0.000 2.593 115 E HA 0.397 4.745 4.350 -0.004 0.000 0.232 115 E C 0.605 177.283 176.600 0.129 0.000 1.026 115 E CA -0.031 56.429 56.400 0.100 0.000 0.772 115 E CB 0.976 30.699 29.700 0.038 0.000 1.310 115 E HN 0.837 nan 8.360 nan 0.000 0.413 116 G N 3.653 112.537 108.800 0.140 0.000 2.527 116 G HA2 -0.291 3.666 3.960 -0.004 0.000 0.262 116 G HA3 -0.291 3.666 3.960 -0.004 0.000 0.262 116 G C 0.287 175.302 174.900 0.190 0.000 1.153 116 G CA 0.089 45.257 45.100 0.113 0.000 0.954 116 G HN 0.444 nan 8.290 nan 0.000 0.552 117 D N 1.504 122.011 120.400 0.178 0.000 2.340 117 D HA 0.277 4.915 4.640 -0.004 0.000 0.217 117 D C 0.686 177.201 176.300 0.359 0.000 1.081 117 D CA 0.974 55.117 54.000 0.240 0.000 0.842 117 D CB 0.307 41.181 40.800 0.123 0.000 0.934 117 D HN 0.340 nan 8.370 nan 0.000 0.511 118 T N 1.589 116.302 114.554 0.266 0.000 2.794 118 T HA 0.241 4.588 4.350 -0.004 0.000 0.280 118 T C -0.027 174.598 174.700 -0.126 0.000 0.987 118 T CA -0.611 61.544 62.100 0.091 0.000 0.993 118 T CB 2.075 70.966 68.868 0.039 0.000 0.939 118 T HN -0.076 nan 8.240 nan 0.000 0.449 119 L N 5.353 126.371 121.223 -0.340 0.000 2.281 119 L HA 0.513 4.851 4.340 -0.004 0.000 0.285 119 L C -0.825 175.890 176.870 -0.259 0.000 1.074 119 L CA -0.204 54.273 54.840 -0.603 0.000 0.817 119 L CB 0.586 42.334 42.059 -0.519 0.000 1.168 119 L HN 0.402 nan 8.230 nan 0.000 0.434 120 V N 5.252 125.025 119.914 -0.235 0.000 2.513 120 V HA 0.397 4.514 4.120 -0.004 0.000 0.299 120 V C -0.102 175.916 176.094 -0.126 0.000 1.035 120 V CA -0.845 61.376 62.300 -0.133 0.000 0.889 120 V CB 1.943 33.714 31.823 -0.088 0.000 0.988 120 V HN 0.785 nan 8.190 nan 0.000 0.440 121 N N 3.735 122.385 118.700 -0.083 0.000 2.626 121 N HA 0.338 5.075 4.740 -0.004 0.000 0.249 121 N C -0.602 174.886 175.510 -0.038 0.000 1.021 121 N CA -0.465 52.547 53.050 -0.064 0.000 0.886 121 N CB 0.851 39.316 38.487 -0.036 0.000 1.149 121 N HN 0.573 nan 8.380 nan 0.000 0.517 122 R N 3.331 123.810 120.500 -0.035 0.000 2.207 122 R HA 0.504 4.841 4.340 -0.004 0.000 0.334 122 R C -0.362 175.936 176.300 -0.003 0.000 1.013 122 R CA -0.404 55.686 56.100 -0.018 0.000 0.858 122 R CB 0.860 31.150 30.300 -0.017 0.000 1.094 122 R HN 0.509 nan 8.270 nan 0.000 0.457 123 I N 1.194 121.765 120.570 0.002 0.000 2.569 123 I HA 0.327 4.494 4.170 -0.004 0.000 0.296 123 I C -0.204 175.916 176.117 0.004 0.000 1.028 123 I CA -0.722 60.585 61.300 0.012 0.000 1.082 123 I CB 2.405 40.414 38.000 0.016 0.000 1.264 123 I HN 0.364 nan 8.210 nan 0.000 0.429 124 E N 5.351 125.558 120.200 0.012 0.000 2.185 124 E HA 0.519 4.867 4.350 -0.004 0.000 0.261 124 E C -1.427 175.175 176.600 0.004 0.000 0.879 124 E CA -0.648 55.755 56.400 0.006 0.000 0.756 124 E CB 2.847 32.556 29.700 0.016 0.000 1.152 124 E HN 0.416 nan 8.360 nan 0.000 0.416 125 L N 3.346 124.554 121.223 -0.026 0.000 2.322 125 L HA 0.541 4.879 4.340 -0.004 0.000 0.281 125 L C -1.118 175.731 176.870 -0.034 0.000 1.014 125 L CA -0.686 54.123 54.840 -0.052 0.000 0.815 125 L CB 0.948 42.911 42.059 -0.159 0.000 1.247 125 L HN 0.206 nan 8.230 nan 0.000 0.421 126 K N 3.235 123.648 120.400 0.022 0.000 2.502 126 K HA 0.680 4.997 4.320 -0.004 0.000 0.254 126 K C -0.757 175.949 176.600 0.176 0.000 0.947 126 K CA -0.342 55.987 56.287 0.071 0.000 0.834 126 K CB 1.903 34.449 32.500 0.076 0.000 1.112 126 K HN 0.644 nan 8.250 nan 0.000 0.427 127 G N 4.953 113.886 108.800 0.222 0.000 2.478 127 G HA2 0.644 4.601 3.960 -0.004 0.000 0.317 127 G HA3 0.644 4.601 3.960 -0.004 0.000 0.317 127 G C -0.678 174.495 174.900 0.455 0.000 1.259 127 G CA -0.727 44.682 45.100 0.515 0.000 0.933 127 G HN 0.697 nan 8.290 nan 0.000 0.478 128 I N -1.157 119.659 120.570 0.410 0.000 3.042 128 I HA 0.652 4.820 4.170 -0.004 0.000 0.310 128 I C -0.315 175.817 176.117 0.024 0.000 1.117 128 I CA -1.060 60.371 61.300 0.219 0.000 1.003 128 I CB 2.532 40.595 38.000 0.105 0.000 1.228 128 I HN 0.426 nan 8.210 nan 0.000 0.443 129 D N 1.098 121.506 120.400 0.013 0.000 2.945 129 D HA -0.205 4.432 4.640 -0.004 0.000 0.225 129 D C -0.621 175.567 176.300 -0.186 0.000 1.158 129 D CA 1.145 55.090 54.000 -0.091 0.000 0.805 129 D CB -1.162 39.557 40.800 -0.136 0.000 1.098 129 D HN 0.405 nan 8.370 nan 0.000 0.426 130 F N 0.870 120.817 119.950 -0.004 0.000 2.399 130 F HA 0.219 4.743 4.527 -0.005 0.000 0.342 130 F C 1.622 177.401 175.800 -0.034 0.000 1.106 130 F CA -0.125 57.853 58.000 -0.036 0.000 1.196 130 F CB 0.754 39.719 39.000 -0.059 0.000 1.163 130 F HN -0.415 nan 8.300 nan 0.000 0.547 131 K N 2.541 123.023 120.400 0.137 0.000 2.276 131 K HA 0.080 4.397 4.320 -0.004 0.000 0.283 131 K C 0.758 177.400 176.600 0.070 0.000 1.044 131 K CA -0.180 56.150 56.287 0.071 0.000 0.944 131 K CB 1.008 33.529 32.500 0.036 0.000 1.012 131 K HN 0.638 nan 8.250 nan 0.000 0.472 132 E N 1.196 121.425 120.200 0.048 0.000 2.097 132 E HA -0.238 4.110 4.350 -0.004 0.000 0.196 132 E C 0.337 176.951 176.600 0.023 0.000 1.000 132 E CA 1.530 57.950 56.400 0.033 0.000 0.804 132 E CB 0.044 29.760 29.700 0.027 0.000 0.740 132 E HN 0.473 nan 8.360 nan 0.000 0.454 133 D N -0.239 120.174 120.400 0.021 0.000 2.892 133 D HA 0.203 4.840 4.640 -0.004 0.000 0.291 133 D C -0.068 176.240 176.300 0.013 0.000 1.341 133 D CA -0.095 53.915 54.000 0.017 0.000 0.844 133 D CB 0.112 40.923 40.800 0.017 0.000 1.093 133 D HN 0.147 nan 8.370 nan 0.000 0.480 134 G N -0.449 108.358 108.800 0.012 0.000 2.525 134 G HA2 0.014 3.971 3.960 -0.004 0.000 0.287 134 G HA3 0.014 3.971 3.960 -0.004 0.000 0.287 134 G C 1.053 175.944 174.900 -0.016 0.000 1.350 134 G CA -0.445 44.660 45.100 0.010 0.000 1.039 134 G HN 0.139 nan 8.290 nan 0.000 0.513 135 N N -0.890 117.796 118.700 -0.023 0.000 2.331 135 N HA -0.072 4.665 4.740 -0.004 0.000 0.180 135 N C 2.024 177.453 175.510 -0.135 0.000 1.019 135 N CA 0.677 53.699 53.050 -0.047 0.000 0.881 135 N CB -0.024 38.454 38.487 -0.014 0.000 0.972 135 N HN 0.350 nan 8.380 nan 0.000 0.435 136 I N 0.702 121.152 120.570 -0.201 0.000 2.272 136 I HA -0.065 4.102 4.170 -0.004 0.000 0.235 136 I C 2.169 178.033 176.117 -0.422 0.000 1.071 136 I CA 0.611 61.681 61.300 -0.382 0.000 1.374 136 I CB -0.481 37.180 38.000 -0.565 0.000 1.121 136 I HN -0.049 nan 8.210 nan 0.000 0.420 137 L N 0.321 121.367 121.223 -0.296 0.000 2.275 137 L HA -0.056 4.282 4.340 -0.004 0.000 0.215 137 L C 2.119 178.916 176.870 -0.122 0.000 1.119 137 L CA 1.129 55.824 54.840 -0.241 0.000 0.790 137 L CB -0.848 41.145 42.059 -0.111 0.000 0.919 137 L HN 0.425 nan 8.230 nan 0.000 0.443 138 G N -2.848 105.906 108.800 -0.076 0.000 2.985 138 G HA2 -0.052 3.906 3.960 -0.004 0.000 0.209 138 G HA3 -0.052 3.906 3.960 -0.004 0.000 0.209 138 G C 0.333 175.296 174.900 0.105 0.000 1.165 138 G CA -0.285 44.834 45.100 0.031 0.000 0.776 138 G HN 0.550 nan 8.290 nan 0.000 0.541 139 H N -0.245 118.796 119.070 -0.048 0.000 2.672 139 H HA -0.119 4.435 4.556 -0.004 0.000 0.325 139 H C 0.633 175.949 175.328 -0.018 0.000 1.158 139 H CA 1.207 57.232 56.048 -0.039 0.000 1.134 139 H CB -1.067 28.675 29.762 -0.034 0.000 1.553 139 H HN 0.485 nan 8.280 nan 0.000 0.419 140 K N 0.687 121.113 120.400 0.042 0.000 2.372 140 K HA 0.266 4.584 4.320 -0.004 0.000 0.200 140 K C 0.694 177.321 176.600 0.044 0.000 1.022 140 K CA 0.041 56.353 56.287 0.043 0.000 1.125 140 K CB 0.927 33.443 32.500 0.026 0.000 0.855 140 K HN 0.186 nan 8.250 nan 0.000 0.524 141 L N 1.838 123.085 121.223 0.041 0.000 2.307 141 L HA 0.243 4.581 4.340 -0.004 0.000 0.282 141 L C 0.285 177.218 176.870 0.104 0.000 1.051 141 L CA -0.697 54.179 54.840 0.060 0.000 0.804 141 L CB 1.133 43.199 42.059 0.012 0.000 1.197 141 L HN 0.071 nan 8.230 nan 0.000 0.431 142 E N 1.062 121.331 120.200 0.114 0.000 2.398 142 E HA -0.060 4.288 4.350 -0.004 0.000 0.263 142 E C -0.999 175.716 176.600 0.192 0.000 1.046 142 E CA -0.078 56.405 56.400 0.139 0.000 0.908 142 E CB 0.664 30.430 29.700 0.111 0.000 0.963 142 E HN 0.345 nan 8.360 nan 0.000 0.431 143 Y N 4.486 124.828 120.300 0.069 0.000 2.636 143 Y HA 0.098 4.645 4.550 -0.004 0.000 0.334 143 Y C -0.810 175.147 175.900 0.095 0.000 1.286 143 Y CA -0.242 57.902 58.100 0.074 0.000 1.688 143 Y CB -0.809 37.674 38.460 0.038 0.000 1.662 143 Y HN 0.493 nan 8.280 nan 0.000 0.465 144 N N 1.223 119.894 118.700 -0.048 0.000 3.179 144 N HA 0.341 5.078 4.740 -0.004 0.000 0.250 144 N C -2.364 173.227 175.510 0.136 0.000 1.507 144 N CA -1.065 51.978 53.050 -0.012 0.000 0.883 144 N CB 1.201 39.718 38.487 0.050 0.000 1.435 144 N HN 0.166 nan 8.380 nan 0.000 0.532 145 Y N -0.368 119.918 120.300 -0.023 0.000 2.401 145 Y HA 0.465 5.012 4.550 -0.005 0.000 0.330 145 Y C -1.258 174.666 175.900 0.040 0.000 1.071 145 Y CA -0.824 57.290 58.100 0.025 0.000 1.049 145 Y CB 1.632 40.104 38.460 0.020 0.000 1.239 145 Y HN 0.553 nan 8.280 nan 0.000 0.437 146 N N 2.081 120.648 118.700 -0.222 0.000 2.483 146 N HA 0.258 4.995 4.740 -0.004 0.000 0.269 146 N C -0.712 174.807 175.510 0.015 0.000 1.209 146 N CA -0.204 52.787 53.050 -0.099 0.000 0.969 146 N CB 1.438 39.837 38.487 -0.147 0.000 1.173 146 N HN 0.505 nan 8.380 nan 0.000 0.475 147 S N 0.852 116.587 115.700 0.057 0.000 2.580 147 S HA 0.215 4.683 4.470 -0.004 0.000 0.274 147 S C 0.069 174.721 174.600 0.087 0.000 1.329 147 S CA -0.471 57.769 58.200 0.067 0.000 1.036 147 S CB 0.217 63.429 63.200 0.021 0.000 0.919 147 S HN 0.667 nan 8.310 nan 0.000 0.515 148 H N 0.354 119.402 119.070 -0.038 0.000 2.948 148 H HA 0.473 5.026 4.556 -0.004 0.000 0.315 148 H C -1.760 173.489 175.328 -0.132 0.000 1.360 148 H CA -1.140 54.865 56.048 -0.071 0.000 1.125 148 H CB 0.763 30.493 29.762 -0.053 0.000 1.844 148 H HN 0.451 nan 8.280 nan 0.000 0.529 149 N N 0.380 119.005 118.700 -0.125 0.000 2.342 149 N HA 0.309 5.046 4.740 -0.004 0.000 0.293 149 N C -0.861 174.371 175.510 -0.463 0.000 1.026 149 N CA -0.610 52.201 53.050 -0.398 0.000 0.857 149 N CB 2.952 40.998 38.487 -0.735 0.000 1.256 149 N HN 0.322 nan 8.380 nan 0.000 0.484 150 V N 3.378 122.974 119.914 -0.529 0.000 2.333 150 V HA 0.244 4.361 4.120 -0.004 0.000 0.274 150 V C -0.709 175.174 176.094 -0.351 0.000 1.028 150 V CA -0.584 61.391 62.300 -0.541 0.000 0.851 150 V CB -0.482 30.943 31.823 -0.664 0.000 1.000 150 V HN 0.467 nan 8.190 nan 0.000 0.456 151 Y N 5.445 125.767 120.300 0.038 0.000 2.452 151 Y HA 0.486 5.033 4.550 -0.005 0.000 0.348 151 Y C 0.466 176.365 175.900 -0.002 0.000 0.985 151 Y CA -0.290 57.832 58.100 0.037 0.000 1.214 151 Y CB 0.432 38.925 38.460 0.055 0.000 1.136 151 Y HN 0.457 nan 8.280 nan 0.000 0.523 152 I N 2.689 123.246 120.570 -0.020 0.000 2.437 152 I HA 0.457 4.624 4.170 -0.004 0.000 0.298 152 I C 0.234 176.324 176.117 -0.045 0.000 0.984 152 I CA -0.475 60.767 61.300 -0.097 0.000 1.214 152 I CB 1.963 39.784 38.000 -0.298 0.000 1.365 152 I HN 0.491 nan 8.210 nan 0.000 0.469 153 T N 3.872 118.412 114.554 -0.023 0.000 2.900 153 T HA 0.706 5.053 4.350 -0.004 0.000 0.303 153 T C -0.794 173.879 174.700 -0.045 0.000 1.142 153 T CA -0.458 61.644 62.100 0.003 0.000 1.007 153 T CB 1.517 70.401 68.868 0.027 0.000 1.156 153 T HN 0.679 nan 8.240 nan 0.000 0.490 154 A N 2.136 124.940 122.820 -0.027 0.000 2.322 154 A HA 0.584 4.902 4.320 -0.004 0.000 0.269 154 A C -0.198 177.344 177.584 -0.071 0.000 1.094 154 A CA -0.251 51.744 52.037 -0.070 0.000 0.807 154 A CB 0.348 19.334 19.000 -0.025 0.000 1.047 154 A HN 0.750 nan 8.150 nan 0.000 0.487 155 D N 0.762 121.095 120.400 -0.110 0.000 2.412 155 D HA 0.256 4.893 4.640 -0.004 0.000 0.276 155 D C 0.635 176.897 176.300 -0.065 0.000 1.196 155 D CA -0.255 53.699 54.000 -0.077 0.000 0.905 155 D CB 0.415 41.155 40.800 -0.100 0.000 1.081 155 D HN 0.518 nan 8.370 nan 0.000 0.502 156 K N 0.648 121.028 120.400 -0.034 0.000 2.283 156 K HA -0.114 4.203 4.320 -0.004 0.000 0.202 156 K C 1.632 178.227 176.600 -0.007 0.000 1.048 156 K CA 0.612 56.889 56.287 -0.016 0.000 0.948 156 K CB 0.428 32.926 32.500 -0.003 0.000 0.742 156 K HN 0.391 nan 8.250 nan 0.000 0.458 157 Q N 1.118 120.914 119.800 -0.006 0.000 2.172 157 Q HA -0.078 4.259 4.340 -0.004 0.000 0.200 157 Q C 0.946 176.948 176.000 0.004 0.000 0.964 157 Q CA 1.226 57.030 55.803 0.003 0.000 0.855 157 Q CB 0.342 29.084 28.738 0.006 0.000 0.918 157 Q HN 0.185 nan 8.270 nan 0.000 0.444 158 K N -0.013 120.383 120.400 -0.006 0.000 2.373 158 K HA 0.115 4.433 4.320 -0.004 0.000 0.202 158 K C -0.049 176.551 176.600 -0.001 0.000 1.025 158 K CA -0.120 56.167 56.287 -0.000 0.000 1.115 158 K CB 0.235 32.731 32.500 -0.006 0.000 0.858 158 K HN 0.230 nan 8.250 nan 0.000 0.525 159 N N 0.579 119.276 118.700 -0.005 0.000 2.725 159 N HA -0.186 4.551 4.740 -0.004 0.000 0.249 159 N C -0.207 175.303 175.510 -0.000 0.000 1.103 159 N CA 0.423 53.483 53.050 0.016 0.000 0.707 159 N CB -0.425 38.094 38.487 0.053 0.000 1.043 159 N HN 0.458 nan 8.380 nan 0.000 0.553 160 G N -0.302 108.406 108.800 -0.153 0.000 3.085 160 G HA2 0.734 4.692 3.960 -0.004 0.000 0.264 160 G HA3 0.734 4.692 3.960 -0.004 0.000 0.264 160 G C -0.541 173.983 174.900 -0.628 0.000 1.206 160 G CA -0.194 44.608 45.100 -0.495 0.000 0.809 160 G HN 0.338 nan 8.290 nan 0.000 0.592 161 I N -3.059 117.039 120.570 -0.786 0.000 3.145 161 I HA 0.842 5.010 4.170 -0.004 0.000 0.313 161 I C -1.172 174.745 176.117 -0.333 0.000 1.122 161 I CA -1.225 59.753 61.300 -0.538 0.000 0.987 161 I CB 2.587 40.190 38.000 -0.661 0.000 1.236 161 I HN 0.283 nan 8.210 nan 0.000 0.453 162 K N 1.714 121.981 120.400 -0.222 0.000 2.426 162 K HA 0.889 5.206 4.320 -0.004 0.000 0.251 162 K C -1.400 175.128 176.600 -0.120 0.000 0.941 162 K CA -0.931 55.237 56.287 -0.198 0.000 0.808 162 K CB 2.466 34.886 32.500 -0.134 0.000 1.265 162 K HN 0.867 nan 8.250 nan 0.000 0.432 163 A N 2.141 124.893 122.820 -0.114 0.000 2.486 163 A HA 0.648 4.965 4.320 -0.004 0.000 0.300 163 A C -1.575 176.106 177.584 0.161 0.000 1.048 163 A CA -0.834 51.250 52.037 0.079 0.000 0.696 163 A CB 1.111 20.218 19.000 0.180 0.000 1.278 163 A HN 0.796 nan 8.150 nan 0.000 0.405 164 N N 0.257 119.151 118.700 0.325 0.000 2.249 164 N HA 0.844 5.581 4.740 -0.004 0.000 0.296 164 N C -1.098 174.765 175.510 0.589 0.000 1.051 164 N CA -0.280 52.986 53.050 0.361 0.000 0.815 164 N CB 2.074 40.716 38.487 0.259 0.000 1.487 164 N HN 0.692 nan 8.380 nan 0.000 0.475 165 F N -1.536 118.522 119.950 0.179 0.000 2.741 165 F HA 0.600 5.124 4.527 -0.004 0.000 0.311 165 F C -1.596 174.235 175.800 0.052 0.000 1.149 165 F CA -1.169 56.920 58.000 0.148 0.000 0.930 165 F CB 1.262 40.322 39.000 0.100 0.000 1.312 165 F HN 0.038 nan 8.300 nan 0.000 0.450 166 K N 2.321 122.817 120.400 0.160 0.000 2.345 166 K HA 0.677 4.995 4.320 -0.004 0.000 0.255 166 K C -1.488 175.048 176.600 -0.107 0.000 0.934 166 K CA -0.825 55.449 56.287 -0.022 0.000 0.801 166 K CB 2.440 34.941 32.500 0.002 0.000 1.137 166 K HN 0.463 nan 8.250 nan 0.000 0.424 167 I N 2.820 123.245 120.570 -0.242 0.000 2.404 167 I HA 0.331 4.499 4.170 -0.004 0.000 0.293 167 I C -0.173 175.712 176.117 -0.385 0.000 0.992 167 I CA -0.680 60.371 61.300 -0.415 0.000 1.149 167 I CB 1.563 39.243 38.000 -0.534 0.000 1.315 167 I HN 0.498 nan 8.210 nan 0.000 0.446 168 R N 5.193 125.464 120.500 -0.382 0.000 2.272 168 R HA 0.341 4.678 4.340 -0.004 0.000 0.323 168 R C -0.580 175.547 176.300 -0.287 0.000 1.002 168 R CA -0.639 55.312 56.100 -0.249 0.000 0.900 168 R CB 0.809 31.031 30.300 -0.131 0.000 1.151 168 R HN 0.490 nan 8.270 nan 0.000 0.507 169 H N 1.805 120.855 119.070 -0.035 0.000 2.610 169 H HA 0.144 4.697 4.556 -0.004 0.000 0.336 169 H C -0.065 175.269 175.328 0.011 0.000 1.087 169 H CA -0.206 55.840 56.048 -0.004 0.000 1.405 169 H CB 0.979 30.795 29.762 0.090 0.000 1.460 169 H HN 0.365 nan 8.280 nan 0.000 0.538 170 N N 3.536 122.315 118.700 0.131 0.000 2.458 170 N HA 0.159 4.897 4.740 -0.004 0.000 0.270 170 N C 0.354 175.921 175.510 0.095 0.000 1.102 170 N CA -0.177 52.924 53.050 0.086 0.000 0.967 170 N CB 1.333 39.857 38.487 0.063 0.000 1.078 170 N HN 0.424 nan 8.380 nan 0.000 0.471 171 I N 1.148 121.763 120.570 0.076 0.000 2.532 171 I HA 0.065 4.233 4.170 -0.004 0.000 0.292 171 I C 1.672 177.822 176.117 0.054 0.000 1.014 171 I CA -0.423 60.916 61.300 0.064 0.000 1.340 171 I CB 1.028 39.060 38.000 0.053 0.000 1.422 171 I HN 0.419 nan 8.210 nan 0.000 0.528 172 E N 2.121 122.352 120.200 0.052 0.000 2.267 172 E HA -0.241 4.106 4.350 -0.004 0.000 0.197 172 E C 0.909 177.531 176.600 0.037 0.000 0.998 172 E CA 1.248 57.676 56.400 0.047 0.000 0.830 172 E CB -0.059 29.669 29.700 0.046 0.000 0.751 172 E HN 0.706 nan 8.360 nan 0.000 0.491 173 D N -1.215 119.205 120.400 0.033 0.000 2.355 173 D HA -0.004 4.633 4.640 -0.004 0.000 0.218 173 D C 1.340 177.655 176.300 0.026 0.000 1.004 173 D CA 0.884 54.900 54.000 0.027 0.000 0.880 173 D CB 0.341 41.155 40.800 0.024 0.000 0.911 173 D HN 0.192 nan 8.370 nan 0.000 0.528 174 G N -0.853 107.965 108.800 0.030 0.000 2.231 174 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.206 174 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.206 174 G C 0.407 175.323 174.900 0.026 0.000 0.996 174 G CA 0.236 45.352 45.100 0.027 0.000 0.645 174 G HN 0.573 nan 8.290 nan 0.000 0.498 175 S N -0.720 114.997 115.700 0.029 0.000 2.652 175 S HA 0.770 5.237 4.470 -0.004 0.000 0.267 175 S C 0.465 175.086 174.600 0.036 0.000 1.201 175 S CA 0.406 58.623 58.200 0.028 0.000 0.996 175 S CB 1.202 64.418 63.200 0.027 0.000 1.054 175 S HN 1.633 nan 8.310 nan 0.000 0.561 176 V N 0.985 120.921 119.914 0.036 0.000 2.709 176 V HA 0.711 4.828 4.120 -0.004 0.000 0.308 176 V C -1.072 175.060 176.094 0.064 0.000 1.062 176 V CA -0.963 61.364 62.300 0.045 0.000 0.901 176 V CB 1.410 33.244 31.823 0.019 0.000 1.003 176 V HN 0.767 nan 8.190 nan 0.000 0.425 177 Q N 3.210 123.077 119.800 0.112 0.000 2.372 177 Q HA 0.593 4.931 4.340 -0.004 0.000 0.259 177 Q C -1.066 175.035 176.000 0.169 0.000 0.993 177 Q CA -0.405 55.495 55.803 0.161 0.000 0.854 177 Q CB 1.395 30.266 28.738 0.222 0.000 1.231 177 Q HN 0.962 nan 8.270 nan 0.000 0.462 178 L N 3.356 124.636 121.223 0.096 0.000 2.380 178 L HA 0.700 5.037 4.340 -0.004 0.000 0.273 178 L C -0.957 175.919 176.870 0.010 0.000 1.138 178 L CA 0.341 55.194 54.840 0.022 0.000 0.832 178 L CB 1.031 43.084 42.059 -0.011 0.000 1.124 178 L HN 0.744 nan 8.230 nan 0.000 0.454 179 A N 4.578 127.335 122.820 -0.105 0.000 2.466 179 A HA 0.429 4.747 4.320 -0.004 0.000 0.291 179 A C -1.053 176.410 177.584 -0.201 0.000 1.234 179 A CA -0.740 51.101 52.037 -0.325 0.000 0.752 179 A CB 0.110 18.898 19.000 -0.355 0.000 1.153 179 A HN 0.696 nan 8.150 nan 0.000 0.458 180 D N 2.040 122.296 120.400 -0.241 0.000 2.312 180 D HA 0.297 4.935 4.640 -0.004 0.000 0.252 180 D C -0.636 175.525 176.300 -0.230 0.000 1.150 180 D CA 0.701 54.607 54.000 -0.157 0.000 0.870 180 D CB 0.772 41.494 40.800 -0.130 0.000 1.153 180 D HN 0.561 nan 8.370 nan 0.000 0.457 181 H N 1.268 120.075 119.070 -0.439 0.000 2.459 181 H HA 0.282 4.835 4.556 -0.005 0.000 0.332 181 H C -0.942 174.237 175.328 -0.249 0.000 1.094 181 H CA -0.481 55.251 56.048 -0.527 0.000 1.224 181 H CB 0.929 29.894 29.762 -1.328 0.000 1.449 181 H HN 0.330 nan 8.280 nan 0.000 0.484 182 Y N 2.275 122.497 120.300 -0.130 0.000 2.361 182 Y HA 0.360 4.907 4.550 -0.004 0.000 0.337 182 Y C -0.937 174.985 175.900 0.036 0.000 0.965 182 Y CA -0.639 57.447 58.100 -0.024 0.000 1.091 182 Y CB 1.416 39.856 38.460 -0.034 0.000 1.182 182 Y HN 0.637 nan 8.280 nan 0.000 0.450 183 Q N 4.824 124.378 119.800 -0.410 0.000 2.394 183 Q HA 0.472 4.810 4.340 -0.004 0.000 0.273 183 Q C -1.906 173.869 176.000 -0.375 0.000 1.089 183 Q CA -0.906 54.773 55.803 -0.206 0.000 0.812 183 Q CB 2.259 31.056 28.738 0.098 0.000 1.353 183 Q HN 0.837 nan 8.270 nan 0.000 0.438 184 Q N 2.509 122.208 119.800 -0.169 0.000 2.271 184 Q HA 0.428 4.765 4.340 -0.004 0.000 0.268 184 Q C -1.860 174.124 176.000 -0.026 0.000 1.021 184 Q CA -0.542 55.178 55.803 -0.139 0.000 0.802 184 Q CB 1.608 30.295 28.738 -0.086 0.000 1.282 184 Q HN 0.673 nan 8.270 nan 0.000 0.431 185 N N 1.260 119.905 118.700 -0.092 0.000 2.284 185 N HA 0.578 5.315 4.740 -0.004 0.000 0.300 185 N C -1.666 173.807 175.510 -0.062 0.000 1.047 185 N CA -0.417 52.625 53.050 -0.014 0.000 0.821 185 N CB 2.233 40.670 38.487 -0.084 0.000 1.337 185 N HN 0.507 nan 8.380 nan 0.000 0.482 186 T N -1.629 113.026 114.554 0.169 0.000 2.916 186 T HA 0.567 4.914 4.350 -0.004 0.000 0.298 186 T C -3.076 171.833 174.700 0.350 0.000 1.031 186 T CA -2.004 60.212 62.100 0.194 0.000 0.993 186 T CB 2.257 71.194 68.868 0.115 0.000 1.045 186 T HN 0.166 nan 8.240 nan 0.000 0.454 187 P HA 0.319 nan 4.420 nan 0.000 0.271 187 P C 0.482 177.885 177.300 0.171 0.000 1.218 187 P CA -0.517 62.748 63.100 0.275 0.000 0.780 187 P CB 1.260 33.082 31.700 0.204 0.000 0.901 188 I N 0.964 121.616 120.570 0.136 0.000 2.400 188 I HA 0.012 4.179 4.170 -0.004 0.000 0.248 188 I C 1.725 177.879 176.117 0.063 0.000 1.109 188 I CA 0.867 62.219 61.300 0.088 0.000 1.425 188 I CB -0.572 37.466 38.000 0.064 0.000 1.094 188 I HN 0.433 nan 8.210 nan 0.000 0.425 189 G N -0.058 108.774 108.800 0.054 0.000 2.580 189 G HA2 0.049 4.006 3.960 -0.004 0.000 0.278 189 G HA3 0.049 4.006 3.960 -0.004 0.000 0.278 189 G C 0.052 174.974 174.900 0.036 0.000 1.212 189 G CA -0.233 44.888 45.100 0.035 0.000 0.939 189 G HN 0.114 nan 8.290 nan 0.000 0.513 190 D N -0.380 120.034 120.400 0.024 0.000 2.367 190 D HA 0.075 4.713 4.640 -0.004 0.000 0.207 190 D C 1.656 177.965 176.300 0.015 0.000 1.034 190 D CA 0.276 54.289 54.000 0.022 0.000 0.861 190 D CB 0.296 41.106 40.800 0.017 0.000 0.943 190 D HN 0.419 nan 8.370 nan 0.000 0.515 191 G N 2.655 111.459 108.800 0.007 0.000 2.614 191 G HA2 0.238 4.196 3.960 -0.004 0.000 0.239 191 G HA3 0.238 4.196 3.960 -0.004 0.000 0.239 191 G C -2.011 172.887 174.900 -0.003 0.000 1.240 191 G CA -0.634 44.463 45.100 -0.004 0.000 0.842 191 G HN -0.031 nan 8.290 nan 0.000 0.584 192 P HA 0.257 nan 4.420 nan 0.000 0.271 192 P C -0.053 177.233 177.300 -0.024 0.000 1.216 192 P CA -0.102 62.993 63.100 -0.009 0.000 0.776 192 P CB 1.281 32.972 31.700 -0.015 0.000 0.881 193 V N 0.509 120.421 119.914 -0.003 0.000 3.113 193 V HA 0.550 4.668 4.120 -0.004 0.000 0.316 193 V C -0.234 175.864 176.094 0.006 0.000 1.125 193 V CA -1.336 60.951 62.300 -0.023 0.000 1.026 193 V CB 1.585 33.424 31.823 0.028 0.000 1.080 193 V HN 0.287 nan 8.190 nan 0.000 0.444 194 L N 2.217 123.433 121.223 -0.012 0.000 2.265 194 L HA 0.484 4.822 4.340 -0.004 0.000 0.288 194 L C -0.549 176.370 176.870 0.083 0.000 1.058 194 L CA -0.266 54.568 54.840 -0.011 0.000 0.809 194 L CB 1.115 43.116 42.059 -0.097 0.000 1.179 194 L HN 0.498 nan 8.230 nan 0.000 0.429 195 L N 6.586 127.841 121.223 0.052 0.000 2.259 195 L HA 0.416 4.753 4.340 -0.004 0.000 0.288 195 L C -1.814 175.100 176.870 0.073 0.000 1.051 195 L CA -1.680 53.189 54.840 0.049 0.000 0.824 195 L CB 0.880 42.954 42.059 0.026 0.000 1.206 195 L HN 0.410 nan 8.230 nan 0.000 0.429 196 P HA 0.239 nan 4.420 nan 0.000 0.276 196 P C -1.059 176.368 177.300 0.212 0.000 1.252 196 P CA -0.567 62.688 63.100 0.259 0.000 0.802 196 P CB 1.435 33.311 31.700 0.293 0.000 1.035 197 D N 0.285 120.808 120.400 0.205 0.000 2.387 197 D HA 0.184 4.821 4.640 -0.004 0.000 0.251 197 D C 0.147 176.514 176.300 0.112 0.000 1.141 197 D CA -0.138 53.906 54.000 0.074 0.000 0.987 197 D CB 0.077 40.855 40.800 -0.037 0.000 1.116 197 D HN 0.235 nan 8.370 nan 0.000 0.491 198 N N 1.531 120.288 118.700 0.095 0.000 2.447 198 N HA 0.085 4.823 4.740 -0.004 0.000 0.263 198 N C -0.011 175.611 175.510 0.186 0.000 1.226 198 N CA 0.444 53.572 53.050 0.131 0.000 0.906 198 N CB 0.099 38.646 38.487 0.100 0.000 1.060 198 N HN 0.450 nan 8.380 nan 0.000 0.468 199 H N -0.477 118.628 119.070 0.059 0.000 2.918 199 H HA 0.409 4.962 4.556 -0.004 0.000 0.303 199 H C -1.323 174.075 175.328 0.117 0.000 1.380 199 H CA -0.856 55.206 56.048 0.024 0.000 1.134 199 H CB 0.674 30.361 29.762 -0.125 0.000 1.842 199 H HN 0.498 nan 8.280 nan 0.000 0.533 200 Y N -0.447 119.768 120.300 -0.142 0.000 2.609 200 Y HA 0.704 5.252 4.550 -0.004 0.000 0.342 200 Y C -1.673 174.066 175.900 -0.269 0.000 1.058 200 Y CA -1.516 56.385 58.100 -0.333 0.000 1.055 200 Y CB 1.652 39.808 38.460 -0.507 0.000 1.292 200 Y HN 0.492 nan 8.280 nan 0.000 0.476 201 L N 2.641 123.772 121.223 -0.153 0.000 2.319 201 L HA 0.433 4.771 4.340 -0.004 0.000 0.281 201 L C -0.130 176.649 176.870 -0.153 0.000 1.005 201 L CA -0.883 53.840 54.840 -0.194 0.000 0.828 201 L CB 1.926 43.872 42.059 -0.189 0.000 1.227 201 L HN 0.811 nan 8.230 nan 0.000 0.415 202 S N 2.147 117.785 115.700 -0.104 0.000 2.422 202 S HA 0.359 4.826 4.470 -0.004 0.000 0.283 202 S C -0.023 174.484 174.600 -0.156 0.000 1.163 202 S CA -0.346 57.810 58.200 -0.074 0.000 1.054 202 S CB 0.160 63.368 63.200 0.013 0.000 0.967 202 S HN 0.572 nan 8.310 nan 0.000 0.499 203 T N 5.273 119.652 114.554 -0.292 0.000 2.859 203 T HA 0.456 4.804 4.350 -0.004 0.000 0.281 203 T C -0.663 173.944 174.700 -0.155 0.000 1.005 203 T CA -0.619 61.306 62.100 -0.291 0.000 1.025 203 T CB 1.469 69.978 68.868 -0.597 0.000 0.977 203 T HN 0.674 nan 8.240 nan 0.000 0.458 204 Q N 1.729 121.528 119.800 -0.003 0.000 2.263 204 Q HA 0.521 4.858 4.340 -0.004 0.000 0.266 204 Q C -1.601 174.482 176.000 0.139 0.000 1.002 204 Q CA -0.492 55.366 55.803 0.093 0.000 0.790 204 Q CB 1.330 30.142 28.738 0.124 0.000 1.272 204 Q HN 0.712 nan 8.270 nan 0.000 0.435 205 S N 1.295 117.094 115.700 0.165 0.000 2.568 205 S HA 0.950 5.418 4.470 -0.004 0.000 0.293 205 S C -1.375 173.291 174.600 0.111 0.000 1.089 205 S CA -0.666 57.600 58.200 0.111 0.000 0.945 205 S CB 1.952 65.195 63.200 0.072 0.000 1.077 205 S HN 0.698 nan 8.310 nan 0.000 0.485 206 A N 2.143 124.985 122.820 0.037 0.000 2.408 206 A HA 0.740 5.058 4.320 -0.004 0.000 0.295 206 A C -1.253 176.308 177.584 -0.038 0.000 1.040 206 A CA -0.629 51.425 52.037 0.028 0.000 0.707 206 A CB 0.675 19.711 19.000 0.060 0.000 1.235 206 A HN 0.722 nan 8.150 nan 0.000 0.418 207 L N 2.182 123.352 121.223 -0.088 0.000 2.325 207 L HA 0.811 5.148 4.340 -0.004 0.000 0.278 207 L C 0.489 177.350 176.870 -0.016 0.000 1.023 207 L CA -0.482 54.249 54.840 -0.182 0.000 0.811 207 L CB 1.974 43.677 42.059 -0.594 0.000 1.249 207 L HN 0.920 nan 8.230 nan 0.000 0.431 208 S N 1.092 116.872 115.700 0.134 0.000 2.688 208 S HA 0.686 5.153 4.470 -0.004 0.000 0.275 208 S C -1.334 173.413 174.600 0.244 0.000 1.175 208 S CA -1.158 57.183 58.200 0.235 0.000 0.818 208 S CB 2.517 65.793 63.200 0.126 0.000 1.157 208 S HN 0.362 nan 8.310 nan 0.000 0.482 209 K N 0.943 121.438 120.400 0.157 0.000 2.318 209 K HA 0.495 4.812 4.320 -0.004 0.000 0.249 209 K C -1.604 175.148 176.600 0.253 0.000 0.942 209 K CA -0.535 55.828 56.287 0.127 0.000 0.808 209 K CB 1.753 34.248 32.500 -0.009 0.000 1.189 209 K HN 0.795 nan 8.250 nan 0.000 0.428 210 D N 3.570 124.263 120.400 0.489 0.000 2.347 210 D HA 0.134 4.771 4.640 -0.004 0.000 0.235 210 D C -1.368 174.992 176.300 0.099 0.000 1.149 210 D CA -2.093 52.006 54.000 0.165 0.000 0.850 210 D CB 1.205 41.997 40.800 -0.012 0.000 1.061 210 D HN 0.104 nan 8.370 nan 0.000 0.487 211 P HA -0.116 nan 4.420 nan 0.000 0.221 211 P C 0.346 177.645 177.300 -0.000 0.000 1.145 211 P CA 0.687 63.808 63.100 0.035 0.000 0.795 211 P CB 0.469 32.185 31.700 0.027 0.000 0.775 212 N N -0.194 118.490 118.700 -0.028 0.000 2.322 212 N HA 0.022 4.760 4.740 -0.004 0.000 0.194 212 N C 0.292 175.747 175.510 -0.091 0.000 1.126 212 N CA 0.311 53.332 53.050 -0.048 0.000 0.845 212 N CB 0.164 38.627 38.487 -0.041 0.000 0.976 212 N HN 0.268 nan 8.380 nan 0.000 0.475 213 E N 0.611 120.719 120.200 -0.152 0.000 2.175 213 E HA 0.251 4.598 4.350 -0.004 0.000 0.278 213 E C 0.176 176.687 176.600 -0.148 0.000 0.969 213 E CA -0.219 56.025 56.400 -0.260 0.000 0.796 213 E CB 1.206 30.496 29.700 -0.682 0.000 1.104 213 E HN -0.135 nan 8.360 nan 0.000 0.395 214 K N 2.550 122.892 120.400 -0.097 0.000 2.354 214 K HA 0.254 4.571 4.320 -0.004 0.000 0.194 214 K C 0.135 176.729 176.600 -0.010 0.000 1.038 214 K CA -0.032 56.234 56.287 -0.035 0.000 1.052 214 K CB 0.547 33.028 32.500 -0.032 0.000 0.861 214 K HN 0.295 nan 8.250 nan 0.000 0.535 215 R N 1.454 121.939 120.500 -0.024 0.000 2.531 215 R HA 0.072 4.409 4.340 -0.004 0.000 0.273 215 R C -0.419 175.946 176.300 0.108 0.000 1.070 215 R CA -0.610 55.499 56.100 0.014 0.000 1.112 215 R CB 0.486 30.781 30.300 -0.009 0.000 1.049 215 R HN -0.059 nan 8.270 nan 0.000 0.508 216 D N 2.532 122.981 120.400 0.082 0.000 2.412 216 D HA -0.028 4.609 4.640 -0.004 0.000 0.257 216 D C -0.348 176.042 176.300 0.149 0.000 1.217 216 D CA 0.737 54.789 54.000 0.087 0.000 0.897 216 D CB 0.294 41.108 40.800 0.024 0.000 1.132 216 D HN 0.513 nan 8.370 nan 0.000 0.493 217 H N 1.670 120.731 119.070 -0.015 0.000 2.943 217 H HA 0.650 5.203 4.556 -0.004 0.000 0.323 217 H C -1.408 173.953 175.328 0.055 0.000 1.296 217 H CA -1.209 54.845 56.048 0.011 0.000 1.155 217 H CB 1.196 30.959 29.762 0.002 0.000 1.882 217 H HN 0.410 nan 8.280 nan 0.000 0.553 218 M N 1.850 121.471 119.600 0.035 0.000 2.294 218 M HA 0.371 4.849 4.480 -0.004 0.000 0.280 218 M C -2.248 174.120 176.300 0.113 0.000 1.085 218 M CA -0.628 54.715 55.300 0.071 0.000 0.969 218 M CB 1.948 34.623 32.600 0.125 0.000 1.770 218 M HN 0.372 nan 8.290 nan 0.000 0.485 219 V N 5.176 125.165 119.914 0.125 0.000 2.398 219 V HA 0.576 4.693 4.120 -0.004 0.000 0.286 219 V C -0.862 175.243 176.094 0.018 0.000 1.026 219 V CA -0.696 61.655 62.300 0.085 0.000 0.868 219 V CB 1.472 33.361 31.823 0.110 0.000 0.982 219 V HN 0.749 nan 8.190 nan 0.000 0.443 220 L N 6.435 127.638 121.223 -0.034 0.000 2.341 220 L HA 0.760 5.097 4.340 -0.004 0.000 0.278 220 L C -1.088 175.711 176.870 -0.119 0.000 1.005 220 L CA -0.446 54.341 54.840 -0.089 0.000 0.818 220 L CB 1.654 43.641 42.059 -0.120 0.000 1.259 220 L HN 0.612 nan 8.230 nan 0.000 0.418 221 L N 4.623 125.770 121.223 -0.128 0.000 2.325 221 L HA 0.651 4.989 4.340 -0.004 0.000 0.281 221 L C -0.951 175.771 176.870 -0.247 0.000 1.004 221 L CA 0.147 54.869 54.840 -0.196 0.000 0.823 221 L CB 1.415 43.412 42.059 -0.104 0.000 1.236 221 L HN 0.827 nan 8.230 nan 0.000 0.415 222 E N 3.957 123.909 120.200 -0.412 0.000 2.314 222 E HA 0.512 4.859 4.350 -0.004 0.000 0.272 222 E C -1.889 174.368 176.600 -0.572 0.000 0.884 222 E CA -0.605 55.591 56.400 -0.341 0.000 0.753 222 E CB 1.518 31.093 29.700 -0.209 0.000 1.213 222 E HN 0.536 nan 8.360 nan 0.000 0.432 223 F N 2.644 122.570 119.950 -0.040 0.000 2.507 223 F HA 0.449 4.973 4.527 -0.005 0.000 0.328 223 F C -0.671 175.093 175.800 -0.059 0.000 1.136 223 F CA -0.787 57.190 58.000 -0.037 0.000 0.930 223 F CB 1.887 40.869 39.000 -0.030 0.000 1.166 223 F HN 0.117 nan 8.300 nan 0.000 0.436 224 V N 2.306 122.283 119.914 0.104 0.000 2.531 224 V HA 0.640 4.757 4.120 -0.004 0.000 0.301 224 V C -0.553 175.541 176.094 -0.001 0.000 1.034 224 V CA -0.594 61.710 62.300 0.006 0.000 0.865 224 V CB 2.073 33.870 31.823 -0.044 0.000 0.995 224 V HN 0.782 nan 8.190 nan 0.000 0.424 225 T N 3.383 117.897 114.554 -0.067 0.000 2.881 225 T HA 0.704 5.051 4.350 -0.004 0.000 0.290 225 T C -0.031 174.520 174.700 -0.249 0.000 1.000 225 T CA -0.330 61.698 62.100 -0.120 0.000 0.978 225 T CB 1.808 70.629 68.868 -0.079 0.000 0.997 225 T HN 0.968 nan 8.240 nan 0.000 0.443 226 A N 2.252 124.826 122.820 -0.409 0.000 2.354 226 A HA 0.900 5.217 4.320 -0.004 0.000 0.269 226 A C 0.288 177.580 177.584 -0.487 0.000 1.109 226 A CA -0.249 51.442 52.037 -0.577 0.000 0.800 226 A CB 0.154 18.436 19.000 -1.197 0.000 1.045 226 A HN 1.249 nan 8.150 nan 0.000 0.489 227 A N 0.103 122.553 122.820 -0.617 0.000 2.515 227 A HA 0.817 5.134 4.320 -0.004 0.000 0.299 227 A C 0.622 177.756 177.584 -0.751 0.000 1.179 227 A CA -0.032 51.613 52.037 -0.653 0.000 0.656 227 A CB 0.144 18.728 19.000 -0.693 0.000 1.306 227 A HN 2.608 nan 8.150 nan 0.000 0.459 228 G N -1.487 107.059 108.800 -0.423 0.000 2.195 228 G HA2 -0.091 3.866 3.960 -0.004 0.000 0.224 228 G HA3 -0.091 3.866 3.960 -0.004 0.000 0.224 228 G C -0.108 174.799 174.900 0.011 0.000 0.990 228 G CA 0.269 45.322 45.100 -0.079 0.000 0.639 228 G HN 1.099 nan 8.290 nan 0.000 0.514 229 I N 2.011 122.567 120.570 -0.024 0.000 2.499 229 I HA 0.517 4.684 4.170 -0.004 0.000 0.288 229 I C 0.623 176.836 176.117 0.159 0.000 1.048 229 I CA -0.342 60.970 61.300 0.020 0.000 1.062 229 I CB 2.237 40.178 38.000 -0.099 0.000 1.238 229 I HN 0.253 nan 8.210 nan 0.000 0.426 230 T N 0.000 114.624 114.554 0.116 0.000 3.816 230 T HA 0.000 4.347 4.350 -0.004 0.000 0.228 230 T CA 0.000 62.126 62.100 0.043 0.000 1.349 230 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658