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 2pi2_1_C DATA FIRST_RESID 43 DATA SEQUENCE AQHIVPCTIS QLLSATLVDE VFRIGNVEIS QVTIVGIIRH AEKAPTNIVY DATA SEQUENCE KIDDMTAAPM DVRQWVXXXX XXSENTVVPP ETYVKVAGHL RSFQNKKSLV DATA SEQUENCE AFKIMPLEDM NEFTTHILEV INAHMVLSKA N 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 43 A HA 0.000 nan 4.320 nan 0.000 0.244 43 A C 0.000 177.301 177.584 -0.471 0.000 1.274 43 A CA 0.000 51.864 52.037 -0.289 0.000 0.836 43 A CB 0.000 18.923 19.000 -0.129 0.000 0.831 44 Q N 1.491 120.967 119.800 -0.539 0.000 1.868 44 Q HA 0.174 4.514 4.340 0.000 0.000 0.233 44 Q C 0.331 176.173 176.000 -0.263 0.000 0.967 44 Q CA 1.171 56.816 55.803 -0.265 0.000 0.863 44 Q CB -0.116 28.581 28.738 -0.069 0.000 0.907 44 Q HN 0.876 nan 8.270 nan 0.000 0.442 45 H N -0.971 118.112 119.070 0.021 0.000 2.858 45 H HA 0.446 5.003 4.556 0.000 0.000 0.318 45 H C -0.140 175.199 175.328 0.019 0.000 1.419 45 H CA -0.888 55.168 56.048 0.014 0.000 1.373 45 H CB 1.098 30.855 29.762 -0.009 0.000 1.915 45 H HN 0.087 nan 8.280 nan 0.000 0.704 46 I N 2.237 122.908 120.570 0.168 0.000 2.291 46 I HA 0.074 4.244 4.170 0.000 0.000 0.292 46 I C -0.219 175.936 176.117 0.064 0.000 1.064 46 I CA -0.321 61.036 61.300 0.095 0.000 1.269 46 I CB 0.462 38.516 38.000 0.089 0.000 1.418 46 I HN -0.051 nan 8.210 nan 0.000 0.485 47 V N 8.960 128.901 119.914 0.045 0.000 2.370 47 V HA 0.297 4.418 4.120 0.000 0.000 0.279 47 V C -1.988 174.128 176.094 0.036 0.000 1.029 47 V CA -1.829 60.466 62.300 -0.009 0.000 0.870 47 V CB 1.213 32.996 31.823 -0.066 0.000 0.984 47 V HN 0.556 nan 8.190 nan 0.000 0.451 48 P HA 0.293 nan 4.420 nan 0.000 0.276 48 P C -0.732 176.647 177.300 0.132 0.000 1.235 48 P CA -0.072 63.050 63.100 0.037 0.000 0.772 48 P CB 0.894 32.475 31.700 -0.198 0.000 0.871 49 C N 1.788 121.196 119.300 0.179 0.000 2.971 49 C HA 0.664 5.124 4.460 0.000 0.000 0.310 49 C C 0.700 175.767 174.990 0.129 0.000 1.285 49 C CA -0.217 58.894 59.018 0.155 0.000 1.593 49 C CB 2.093 29.920 27.740 0.144 0.000 2.076 49 C HN 0.649 nan 8.230 nan 0.000 0.472 50 T N -1.311 113.255 114.554 0.018 0.000 2.902 50 T HA 0.504 4.854 4.350 0.000 0.000 0.280 50 T C 1.045 175.752 174.700 0.011 0.000 0.992 50 T CA -0.463 61.656 62.100 0.032 0.000 1.015 50 T CB 0.496 69.355 68.868 -0.015 0.000 1.044 50 T HN 0.485 nan 8.240 nan 0.000 0.520 51 I N 1.332 121.909 120.570 0.013 0.000 2.286 51 I HA -0.216 3.954 4.170 0.000 0.000 0.248 51 I C 2.959 179.063 176.117 -0.021 0.000 1.115 51 I CA 1.751 63.046 61.300 -0.008 0.000 1.392 51 I CB -0.473 37.523 38.000 -0.007 0.000 1.065 51 I HN 0.909 nan 8.210 nan 0.000 0.418 52 S N 0.346 116.034 115.700 -0.020 0.000 2.383 52 S HA -0.294 4.176 4.470 0.000 0.000 0.229 52 S C 1.919 176.496 174.600 -0.038 0.000 1.030 52 S CA 1.254 59.437 58.200 -0.027 0.000 1.002 52 S CB -0.605 62.580 63.200 -0.026 0.000 0.829 52 S HN 0.509 nan 8.310 nan 0.000 0.467 53 Q N 0.915 120.683 119.800 -0.055 0.000 2.050 53 Q HA 0.058 4.399 4.340 0.000 0.000 0.202 53 Q C 2.373 178.352 176.000 -0.035 0.000 0.980 53 Q CA 1.646 57.412 55.803 -0.060 0.000 0.840 53 Q CB -0.469 28.198 28.738 -0.119 0.000 0.898 53 Q HN 0.570 nan 8.270 nan 0.000 0.424 54 L N 0.208 121.405 121.223 -0.043 0.000 2.017 54 L HA -0.214 4.127 4.340 0.000 0.000 0.208 54 L C 2.304 179.118 176.870 -0.093 0.000 1.073 54 L CA 1.055 55.847 54.840 -0.080 0.000 0.745 54 L CB -0.559 41.450 42.059 -0.083 0.000 0.894 54 L HN 0.277 nan 8.230 nan 0.000 0.432 55 L N -0.821 120.366 121.223 -0.060 0.000 2.191 55 L HA -0.158 4.182 4.340 0.000 0.000 0.212 55 L C 2.300 179.154 176.870 -0.025 0.000 1.103 55 L CA 0.844 55.657 54.840 -0.045 0.000 0.769 55 L CB -0.375 41.666 42.059 -0.030 0.000 0.908 55 L HN 0.181 nan 8.230 nan 0.000 0.438 56 S N -0.441 115.248 115.700 -0.018 0.000 2.593 56 S HA 0.228 4.698 4.470 0.000 0.000 0.217 56 S C 0.931 175.546 174.600 0.024 0.000 0.966 56 S CA -0.035 58.165 58.200 0.001 0.000 0.914 56 S CB -0.038 63.160 63.200 -0.004 0.000 0.776 56 S HN 0.339 nan 8.310 nan 0.000 0.523 57 A N 2.896 125.730 122.820 0.024 0.000 2.492 57 A HA 0.422 4.743 4.320 0.000 0.000 0.254 57 A C 0.749 178.431 177.584 0.164 0.000 1.091 57 A CA -0.322 51.767 52.037 0.087 0.000 0.768 57 A CB -0.094 18.930 19.000 0.040 0.000 1.028 57 A HN 0.345 nan 8.150 nan 0.000 0.498 58 T N 0.948 115.598 114.554 0.160 0.000 2.806 58 T HA 0.458 4.809 4.350 0.000 0.000 0.290 58 T C -0.281 174.507 174.700 0.145 0.000 0.966 58 T CA -0.535 61.644 62.100 0.131 0.000 1.060 58 T CB 0.843 69.753 68.868 0.070 0.000 0.927 58 T HN 0.601 nan 8.240 nan 0.000 0.485 59 L N 4.846 126.104 121.223 0.058 0.000 2.288 59 L HA 0.523 4.864 4.340 0.000 0.000 0.283 59 L C -0.907 175.886 176.870 -0.129 0.000 1.072 59 L CA -0.337 54.392 54.840 -0.186 0.000 0.862 59 L CB 0.245 42.067 42.059 -0.395 0.000 1.245 59 L HN 0.650 nan 8.230 nan 0.000 0.432 60 V N 4.604 124.461 119.914 -0.095 0.000 2.334 60 V HA 0.377 4.497 4.120 0.000 0.000 0.281 60 V C -0.433 175.624 176.094 -0.062 0.000 1.016 60 V CA -0.672 61.594 62.300 -0.056 0.000 0.832 60 V CB 1.145 32.956 31.823 -0.019 0.000 0.999 60 V HN 0.738 nan 8.190 nan 0.000 0.439 61 D N 3.670 124.036 120.400 -0.056 0.000 2.718 61 D HA -0.167 4.473 4.640 0.000 0.000 0.242 61 D C 0.748 177.009 176.300 -0.064 0.000 1.123 61 D CA 1.306 55.278 54.000 -0.046 0.000 0.690 61 D CB -0.812 39.972 40.800 -0.027 0.000 1.059 61 D HN 0.989 nan 8.370 nan 0.000 0.429 62 E N -1.932 118.207 120.200 -0.100 0.000 2.586 62 E HA -0.218 4.132 4.350 0.000 0.000 0.259 62 E C -1.228 175.269 176.600 -0.171 0.000 1.107 62 E CA 0.860 57.185 56.400 -0.124 0.000 0.754 62 E CB -0.761 28.919 29.700 -0.033 0.000 1.335 62 E HN 0.371 nan 8.360 nan 0.000 0.411 63 V N 0.967 120.746 119.914 -0.225 0.000 2.733 63 V HA 0.486 4.606 4.120 0.000 0.000 0.306 63 V C -0.489 175.489 176.094 -0.193 0.000 1.084 63 V CA -0.777 61.416 62.300 -0.177 0.000 0.905 63 V CB 1.066 32.865 31.823 -0.039 0.000 1.010 63 V HN 0.203 nan 8.190 nan 0.000 0.424 64 F N 5.619 125.596 119.950 0.046 0.000 2.456 64 F HA 0.580 5.107 4.527 0.000 0.000 0.358 64 F C 0.922 176.747 175.800 0.042 0.000 1.095 64 F CA -0.056 57.966 58.000 0.036 0.000 1.216 64 F CB 0.772 39.798 39.000 0.044 0.000 1.125 64 F HN 0.206 nan 8.300 nan 0.000 0.549 65 R N 4.239 124.878 120.500 0.231 0.000 2.575 65 R HA 0.570 4.910 4.340 0.000 0.000 0.293 65 R C -1.340 175.043 176.300 0.138 0.000 0.983 65 R CA -0.862 55.328 56.100 0.151 0.000 0.887 65 R CB 2.268 32.625 30.300 0.095 0.000 1.184 65 R HN 0.594 nan 8.270 nan 0.000 0.445 66 I N 2.711 123.360 120.570 0.131 0.000 2.328 66 I HA 0.320 4.490 4.170 0.000 0.000 0.287 66 I C 1.128 177.309 176.117 0.108 0.000 1.012 66 I CA -0.180 61.189 61.300 0.115 0.000 1.195 66 I CB 1.325 39.410 38.000 0.142 0.000 1.350 66 I HN 0.911 nan 8.210 nan 0.000 0.464 67 G N 6.170 115.015 108.800 0.075 0.000 2.611 67 G HA2 -0.382 3.578 3.960 0.000 0.000 0.301 67 G HA3 -0.382 3.578 3.960 0.000 0.000 0.301 67 G C 0.626 175.563 174.900 0.063 0.000 1.233 67 G CA 0.746 45.884 45.100 0.062 0.000 0.993 67 G HN 0.837 nan 8.290 nan 0.000 0.553 68 N N 0.225 118.959 118.700 0.057 0.000 2.398 68 N HA 0.167 4.907 4.740 0.000 0.000 0.188 68 N C 0.663 176.206 175.510 0.055 0.000 1.122 68 N CA 0.921 54.000 53.050 0.049 0.000 0.866 68 N CB 0.102 38.611 38.487 0.037 0.000 0.970 68 N HN 0.624 nan 8.380 nan 0.000 0.462 69 V N 1.386 121.342 119.914 0.070 0.000 2.408 69 V HA 0.095 4.216 4.120 0.000 0.000 0.267 69 V C 0.535 176.677 176.094 0.080 0.000 1.047 69 V CA -0.759 61.576 62.300 0.060 0.000 0.937 69 V CB 0.550 32.396 31.823 0.039 0.000 0.999 69 V HN 0.248 nan 8.190 nan 0.000 0.472 70 E N 5.280 125.525 120.200 0.075 0.000 2.289 70 E HA 0.499 4.849 4.350 0.000 0.000 0.278 70 E C -0.650 176.016 176.600 0.110 0.000 1.032 70 E CA -0.486 55.971 56.400 0.096 0.000 0.854 70 E CB 0.924 30.668 29.700 0.074 0.000 1.046 70 E HN 0.746 nan 8.360 nan 0.000 0.409 71 I N 1.080 121.745 120.570 0.159 0.000 2.582 71 I HA 0.474 4.644 4.170 0.000 0.000 0.292 71 I C -0.048 176.206 176.117 0.229 0.000 1.066 71 I CA -0.482 60.914 61.300 0.160 0.000 1.053 71 I CB 2.162 40.241 38.000 0.131 0.000 1.241 71 I HN 0.421 nan 8.210 nan 0.000 0.421 72 S N 3.109 118.927 115.700 0.196 0.000 3.730 72 S HA 0.208 4.678 4.470 0.000 0.000 0.218 72 S C 0.302 175.014 174.600 0.187 0.000 1.053 72 S CA 0.062 58.423 58.200 0.267 0.000 0.878 72 S CB -0.046 63.321 63.200 0.279 0.000 1.064 72 S HN 0.786 nan 8.310 nan 0.000 0.583 73 Q N 2.051 121.903 119.800 0.087 0.000 2.279 73 Q HA 0.524 4.865 4.340 0.000 0.000 0.256 73 Q C -0.763 175.222 176.000 -0.025 0.000 0.937 73 Q CA -0.367 55.362 55.803 -0.123 0.000 0.933 73 Q CB 1.294 29.953 28.738 -0.130 0.000 1.189 73 Q HN 0.500 nan 8.270 nan 0.000 0.417 74 V N 0.377 120.263 119.914 -0.046 0.000 3.141 74 V HA 0.835 4.956 4.120 0.000 0.000 0.312 74 V C -0.575 175.516 176.094 -0.006 0.000 1.157 74 V CA -0.728 61.577 62.300 0.008 0.000 1.041 74 V CB 1.950 33.789 31.823 0.026 0.000 1.071 74 V HN 0.825 nan 8.190 nan 0.000 0.441 75 T N 0.537 115.127 114.554 0.060 0.000 2.876 75 T HA 0.836 5.186 4.350 0.000 0.000 0.289 75 T C -0.529 174.258 174.700 0.145 0.000 1.014 75 T CA -0.436 61.704 62.100 0.066 0.000 0.986 75 T CB 1.497 70.436 68.868 0.118 0.000 1.021 75 T HN 1.580 nan 8.240 nan 0.000 0.458 76 I N -0.620 119.930 120.570 -0.032 0.000 2.892 76 I HA 0.912 5.082 4.170 0.000 0.000 0.306 76 I C -1.467 174.429 176.117 -0.367 0.000 1.078 76 I CA -1.592 59.639 61.300 -0.116 0.000 1.032 76 I CB 2.355 40.334 38.000 -0.034 0.000 1.229 76 I HN 0.431 nan 8.210 nan 0.000 0.435 77 V N 3.381 123.024 119.914 -0.452 0.000 2.487 77 V HA 0.947 5.068 4.120 0.000 0.000 0.298 77 V C 0.356 176.468 176.094 0.030 0.000 1.028 77 V CA 0.074 62.243 62.300 -0.217 0.000 0.860 77 V CB 1.003 32.698 31.823 -0.214 0.000 0.991 77 V HN 1.162 nan 8.190 nan 0.000 0.427 78 G N 3.887 112.692 108.800 0.008 0.000 2.548 78 G HA2 0.632 4.592 3.960 0.000 0.000 0.301 78 G HA3 0.632 4.592 3.960 0.000 0.000 0.301 78 G C -1.525 173.122 174.900 -0.421 0.000 1.349 78 G CA -0.794 44.239 45.100 -0.113 0.000 0.792 78 G HN 0.556 nan 8.290 nan 0.000 0.481 79 I N 1.269 121.469 120.570 -0.618 0.000 2.396 79 I HA 0.289 4.460 4.170 0.000 0.000 0.292 79 I C 0.093 176.022 176.117 -0.312 0.000 0.999 79 I CA -0.813 60.101 61.300 -0.643 0.000 1.310 79 I CB 1.498 39.103 38.000 -0.659 0.000 1.404 79 I HN 0.143 nan 8.210 nan 0.000 0.496 80 I N 6.756 127.180 120.570 -0.244 0.000 2.505 80 I HA 0.051 4.221 4.170 0.000 0.000 0.287 80 I C 1.323 177.401 176.117 -0.066 0.000 1.104 80 I CA 0.317 61.542 61.300 -0.125 0.000 1.387 80 I CB 0.320 38.256 38.000 -0.107 0.000 1.404 80 I HN 0.666 nan 8.210 nan 0.000 0.528 81 R N 4.120 124.613 120.500 -0.011 0.000 2.206 81 R HA 0.166 4.506 4.340 0.000 0.000 0.198 81 R C 0.539 176.912 176.300 0.122 0.000 0.986 81 R CA 0.541 56.653 56.100 0.021 0.000 1.029 81 R CB 0.171 30.474 30.300 0.005 0.000 0.966 81 R HN 0.635 nan 8.270 nan 0.000 0.487 82 H N -1.166 117.914 119.070 0.016 0.000 3.085 82 H HA 0.507 5.063 4.556 0.000 0.000 0.356 82 H C -1.822 173.531 175.328 0.042 0.000 1.178 82 H CA -0.472 55.584 56.048 0.014 0.000 1.214 82 H CB 2.401 32.155 29.762 -0.012 0.000 1.881 82 H HN 0.055 nan 8.280 nan 0.000 0.538 83 A N 4.061 126.568 122.820 -0.521 0.000 2.353 83 A HA 0.381 4.701 4.320 0.000 0.000 0.299 83 A C -0.888 176.308 177.584 -0.647 0.000 1.089 83 A CA -0.641 51.096 52.037 -0.500 0.000 0.736 83 A CB 1.305 20.145 19.000 -0.267 0.000 1.195 83 A HN 0.731 nan 8.150 nan 0.000 0.447 84 E N 2.127 122.022 120.200 -0.508 0.000 2.149 84 E HA 0.196 4.546 4.350 0.000 0.000 0.255 84 E C -0.616 175.824 176.600 -0.267 0.000 0.888 84 E CA -0.441 55.769 56.400 -0.316 0.000 0.742 84 E CB 1.280 30.895 29.700 -0.142 0.000 1.164 84 E HN 0.626 nan 8.360 nan 0.000 0.422 85 K N 1.741 122.005 120.400 -0.227 0.000 2.295 85 K HA 0.472 4.792 4.320 0.000 0.000 0.270 85 K C -0.890 175.638 176.600 -0.119 0.000 1.011 85 K CA -0.018 56.161 56.287 -0.181 0.000 0.953 85 K CB 0.808 33.227 32.500 -0.136 0.000 0.956 85 K HN 0.467 nan 8.250 nan 0.000 0.477 86 A N 4.441 127.201 122.820 -0.100 0.000 2.539 86 A HA 0.429 4.749 4.320 0.000 0.000 0.296 86 A C -2.316 175.255 177.584 -0.022 0.000 1.073 86 A CA -1.440 50.566 52.037 -0.052 0.000 0.700 86 A CB 1.390 20.361 19.000 -0.049 0.000 1.296 86 A HN 0.573 nan 8.150 nan 0.000 0.405 87 P HA -0.212 nan 4.420 nan 0.000 0.216 87 P C 1.518 178.850 177.300 0.052 0.000 1.154 87 P CA 2.809 65.922 63.100 0.022 0.000 0.865 87 P CB 0.130 31.845 31.700 0.025 0.000 0.789 88 T N -5.396 109.209 114.554 0.085 0.000 3.044 88 T HA 0.055 4.405 4.350 0.000 0.000 0.255 88 T C 0.727 175.565 174.700 0.229 0.000 1.073 88 T CA 0.012 62.221 62.100 0.181 0.000 1.125 88 T CB -0.438 68.576 68.868 0.244 0.000 0.908 88 T HN 0.161 nan 8.240 nan 0.000 0.480 89 N N 0.439 119.158 118.700 0.030 0.000 2.732 89 N HA 0.439 5.180 4.740 0.000 0.000 0.259 89 N C -1.843 173.535 175.510 -0.220 0.000 1.402 89 N CA -1.026 51.902 53.050 -0.202 0.000 0.829 89 N CB 1.491 39.610 38.487 -0.613 0.000 1.495 89 N HN 0.245 nan 8.380 nan 0.000 0.511 90 I N 0.486 120.882 120.570 -0.291 0.000 2.465 90 I HA 0.377 4.547 4.170 0.000 0.000 0.291 90 I C -0.601 175.265 176.117 -0.419 0.000 1.014 90 I CA -1.165 59.912 61.300 -0.372 0.000 1.093 90 I CB 2.190 39.927 38.000 -0.439 0.000 1.267 90 I HN 0.216 nan 8.210 nan 0.000 0.431 91 V N 6.359 126.027 119.914 -0.410 0.000 2.347 91 V HA 0.368 4.488 4.120 0.000 0.000 0.280 91 V C -0.750 175.144 176.094 -0.334 0.000 1.021 91 V CA -0.668 61.459 62.300 -0.289 0.000 0.847 91 V CB 0.678 32.399 31.823 -0.170 0.000 0.990 91 V HN 0.430 nan 8.190 nan 0.000 0.444 92 Y N 2.690 122.937 120.300 -0.089 0.000 2.361 92 Y HA 0.487 5.037 4.550 0.001 0.000 0.332 92 Y C 0.669 176.549 175.900 -0.033 0.000 1.101 92 Y CA -0.756 57.302 58.100 -0.070 0.000 1.137 92 Y CB 1.619 40.030 38.460 -0.082 0.000 1.207 92 Y HN 0.435 nan 8.280 nan 0.000 0.463 93 K N 4.357 124.860 120.400 0.171 0.000 2.264 93 K HA 0.481 4.801 4.320 0.000 0.000 0.277 93 K C -1.087 175.547 176.600 0.056 0.000 1.067 93 K CA -0.162 56.184 56.287 0.100 0.000 0.900 93 K CB 0.835 33.393 32.500 0.097 0.000 1.124 93 K HN 0.553 nan 8.250 nan 0.000 0.469 94 I N 1.880 122.457 120.570 0.011 0.000 2.441 94 I HA 0.170 4.340 4.170 0.000 0.000 0.295 94 I C -0.571 175.512 176.117 -0.057 0.000 0.994 94 I CA -0.717 60.554 61.300 -0.049 0.000 1.144 94 I CB 1.791 39.747 38.000 -0.074 0.000 1.314 94 I HN 0.490 nan 8.210 nan 0.000 0.445 95 D N 5.149 125.493 120.400 -0.094 0.000 2.469 95 D HA 0.244 4.885 4.640 0.000 0.000 0.251 95 D C -0.680 175.572 176.300 -0.079 0.000 1.173 95 D CA -0.474 53.481 54.000 -0.076 0.000 0.882 95 D CB 1.006 41.756 40.800 -0.082 0.000 1.129 95 D HN 0.506 nan 8.370 nan 0.000 0.549 96 D N 2.125 122.517 120.400 -0.013 0.000 2.453 96 D HA 0.137 4.777 4.640 0.000 0.000 0.282 96 D C 1.097 177.430 176.300 0.056 0.000 1.222 96 D CA -0.299 53.737 54.000 0.059 0.000 1.079 96 D CB 0.424 41.289 40.800 0.108 0.000 1.128 96 D HN 0.210 nan 8.370 nan 0.000 0.568 97 M N -0.381 119.274 119.600 0.092 0.000 2.383 97 M HA 0.064 4.544 4.480 0.000 0.000 0.247 97 M C 1.276 177.599 176.300 0.037 0.000 1.117 97 M CA 0.287 55.624 55.300 0.061 0.000 0.995 97 M CB -0.180 32.469 32.600 0.082 0.000 1.480 97 M HN 0.614 nan 8.290 nan 0.000 0.485 98 T N -1.688 112.885 114.554 0.032 0.000 3.088 98 T HA 0.460 4.810 4.350 0.000 0.000 0.259 98 T C 0.725 175.427 174.700 0.004 0.000 1.122 98 T CA 0.622 62.731 62.100 0.016 0.000 1.095 98 T CB 0.198 69.073 68.868 0.011 0.000 0.930 98 T HN 0.333 nan 8.240 nan 0.000 0.508 99 A N 0.334 123.156 122.820 0.002 0.000 2.483 99 A HA 0.813 5.134 4.320 0.000 0.000 0.306 99 A C -0.477 177.103 177.584 -0.007 0.000 1.137 99 A CA -0.683 51.351 52.037 -0.004 0.000 0.626 99 A CB 0.103 19.098 19.000 -0.009 0.000 1.352 99 A HN 0.785 nan 8.150 nan 0.000 0.508 100 A N 0.360 123.174 122.820 -0.010 0.000 2.492 100 A HA 0.565 4.885 4.320 0.000 0.000 0.236 100 A C -2.321 175.253 177.584 -0.015 0.000 1.078 100 A CA -0.488 51.541 52.037 -0.014 0.000 0.773 100 A CB -1.047 17.944 19.000 -0.015 0.000 1.023 100 A HN 0.478 nan 8.150 nan 0.000 0.504 101 P HA 0.158 nan 4.420 nan 0.000 0.266 101 P C -0.306 176.987 177.300 -0.013 0.000 1.195 101 P CA 0.225 63.314 63.100 -0.018 0.000 0.768 101 P CB 0.384 32.074 31.700 -0.017 0.000 0.838 102 M N 2.409 122.002 119.600 -0.012 0.000 2.404 102 M HA 0.255 4.735 4.480 0.000 0.000 0.338 102 M C -0.613 175.689 176.300 0.003 0.000 1.150 102 M CA -0.624 54.671 55.300 -0.009 0.000 1.016 102 M CB 0.974 33.563 32.600 -0.017 0.000 1.672 102 M HN 0.180 nan 8.290 nan 0.000 0.448 103 D N 3.669 124.072 120.400 0.005 0.000 2.417 103 D HA 0.222 4.863 4.640 0.000 0.000 0.250 103 D C -0.946 175.360 176.300 0.009 0.000 1.166 103 D CA 0.345 54.352 54.000 0.011 0.000 0.881 103 D CB 1.055 41.858 40.800 0.004 0.000 1.164 103 D HN 0.347 nan 8.370 nan 0.000 0.467 104 V N 4.063 123.991 119.914 0.024 0.000 2.409 104 V HA 0.263 4.384 4.120 0.000 0.000 0.290 104 V C 0.312 176.408 176.094 0.004 0.000 1.017 104 V CA -0.802 61.513 62.300 0.026 0.000 0.841 104 V CB 1.883 33.731 31.823 0.042 0.000 1.003 104 V HN 0.336 nan 8.190 nan 0.000 0.426 105 R N 3.479 123.934 120.500 -0.075 0.000 2.265 105 R HA 0.483 4.823 4.340 0.000 0.000 0.319 105 R C -0.493 175.669 176.300 -0.231 0.000 1.006 105 R CA -0.347 55.608 56.100 -0.242 0.000 0.880 105 R CB 1.189 31.240 30.300 -0.414 0.000 1.077 105 R HN 0.787 nan 8.270 nan 0.000 0.454 106 Q N 5.227 124.887 119.800 -0.234 0.000 2.327 106 Q HA 0.193 4.533 4.340 0.000 0.000 0.270 106 Q C -1.235 174.654 176.000 -0.185 0.000 1.022 106 Q CA -0.673 55.070 55.803 -0.099 0.000 0.773 106 Q CB 1.087 29.867 28.738 0.070 0.000 1.251 106 Q HN 0.558 nan 8.270 nan 0.000 0.457 107 W N 4.819 126.163 121.300 0.073 0.000 2.345 107 W HA 0.168 4.827 4.660 -0.000 0.000 0.308 107 W C 0.931 177.489 176.519 0.066 0.000 1.273 107 W CA -0.639 56.739 57.345 0.056 0.000 1.243 107 W CB 0.597 30.087 29.460 0.050 0.000 1.260 107 W HN 0.487 nan 8.180 nan 0.000 0.509 116 E N 1.847 122.056 120.200 0.015 0.000 2.151 116 E HA 0.243 4.593 4.350 0.000 0.000 0.275 116 E C -0.778 175.835 176.600 0.021 0.000 0.936 116 E CA -0.610 55.800 56.400 0.017 0.000 0.777 116 E CB 0.442 30.149 29.700 0.012 0.000 1.108 116 E HN 0.675 nan 8.360 nan 0.000 0.401 117 N N 2.741 121.458 118.700 0.028 0.000 2.292 117 N HA -0.109 4.632 4.740 0.000 0.000 0.284 117 N C -0.187 175.342 175.510 0.032 0.000 1.387 117 N CA 0.309 53.381 53.050 0.036 0.000 0.961 117 N CB 0.147 38.662 38.487 0.047 0.000 1.356 117 N HN 0.269 nan 8.380 nan 0.000 0.491 118 T N 1.338 115.910 114.554 0.031 0.000 2.884 118 T HA 0.223 4.573 4.350 0.000 0.000 0.298 118 T C 0.555 175.286 174.700 0.051 0.000 0.998 118 T CA -1.030 61.087 62.100 0.028 0.000 1.124 118 T CB 0.269 69.149 68.868 0.020 0.000 0.931 118 T HN 0.385 nan 8.240 nan 0.000 0.531 119 V N 4.178 124.121 119.914 0.048 0.000 2.740 119 V HA 0.389 4.510 4.120 0.000 0.000 0.303 119 V C 0.518 176.688 176.094 0.128 0.000 1.054 119 V CA -0.823 61.543 62.300 0.109 0.000 1.106 119 V CB 0.362 32.197 31.823 0.020 0.000 0.957 119 V HN 0.648 nan 8.190 nan 0.000 0.486 120 V N 6.448 126.487 119.914 0.209 0.000 2.529 120 V HA 0.193 4.313 4.120 0.000 0.000 0.292 120 V C -1.743 174.398 176.094 0.078 0.000 1.028 120 V CA -0.806 61.531 62.300 0.062 0.000 1.074 120 V CB 0.324 32.067 31.823 -0.134 0.000 0.958 120 V HN 0.929 nan 8.190 nan 0.000 0.481 121 P HA 0.234 nan 4.420 nan 0.000 0.271 121 P C -2.565 174.734 177.300 -0.002 0.000 1.216 121 P CA -1.242 61.865 63.100 0.012 0.000 0.776 121 P CB -0.082 31.617 31.700 -0.001 0.000 0.881 122 P HA -0.027 nan 4.420 nan 0.000 0.268 122 P C 0.070 177.351 177.300 -0.033 0.000 1.208 122 P CA 0.700 63.794 63.100 -0.010 0.000 0.777 122 P CB 0.111 31.815 31.700 0.006 0.000 0.875 123 E N -2.331 117.831 120.200 -0.063 0.000 3.413 123 E HA -0.136 4.214 4.350 0.000 0.000 0.300 123 E C -0.586 175.965 176.600 -0.081 0.000 0.891 123 E CA 1.017 57.370 56.400 -0.079 0.000 1.050 123 E CB -2.742 26.932 29.700 -0.042 0.000 1.534 123 E HN 0.447 nan 8.360 nan 0.000 0.436 124 T N 0.892 115.387 114.554 -0.097 0.000 2.795 124 T HA 0.450 4.800 4.350 0.000 0.000 0.282 124 T C 0.100 174.722 174.700 -0.130 0.000 0.980 124 T CA -0.395 61.662 62.100 -0.072 0.000 1.012 124 T CB 0.604 69.434 68.868 -0.064 0.000 0.936 124 T HN -0.006 nan 8.240 nan 0.000 0.457 125 Y N 2.684 122.913 120.300 -0.119 0.000 2.402 125 Y HA 0.401 4.952 4.550 0.001 0.000 0.333 125 Y C 0.682 176.510 175.900 -0.121 0.000 1.076 125 Y CA -0.122 57.899 58.100 -0.132 0.000 1.299 125 Y CB 0.569 38.931 38.460 -0.162 0.000 1.197 125 Y HN 0.472 nan 8.280 nan 0.000 0.517 126 V N 1.479 121.388 119.914 -0.009 0.000 3.001 126 V HA 0.602 4.723 4.120 0.000 0.000 0.314 126 V C -1.002 175.054 176.094 -0.064 0.000 1.099 126 V CA -1.562 60.697 62.300 -0.070 0.000 0.989 126 V CB 2.017 33.728 31.823 -0.186 0.000 1.040 126 V HN 0.648 nan 8.190 nan 0.000 0.434 127 K N 1.914 122.264 120.400 -0.084 0.000 2.185 127 K HA 0.750 5.070 4.320 0.000 0.000 0.269 127 K C -1.423 175.089 176.600 -0.147 0.000 0.987 127 K CA -0.569 55.645 56.287 -0.121 0.000 0.865 127 K CB 1.832 34.279 32.500 -0.089 0.000 1.090 127 K HN 0.727 nan 8.250 nan 0.000 0.450 128 V N 3.003 122.815 119.914 -0.170 0.000 2.459 128 V HA 0.589 4.709 4.120 0.000 0.000 0.295 128 V C -0.532 175.431 176.094 -0.218 0.000 1.029 128 V CA -0.882 61.304 62.300 -0.189 0.000 0.874 128 V CB 1.399 33.124 31.823 -0.163 0.000 0.985 128 V HN 0.915 nan 8.190 nan 0.000 0.438 129 A N 3.489 126.095 122.820 -0.357 0.000 2.304 129 A HA 0.987 5.307 4.320 0.000 0.000 0.314 129 A C 0.187 177.259 177.584 -0.854 0.000 1.187 129 A CA 0.205 51.922 52.037 -0.533 0.000 0.810 129 A CB 1.348 19.992 19.000 -0.593 0.000 1.183 129 A HN 1.256 nan 8.150 nan 0.000 0.487 130 G N 0.954 109.488 108.800 -0.442 0.000 2.561 130 G HA2 0.573 4.534 3.960 0.000 0.000 0.310 130 G HA3 0.573 4.534 3.960 0.000 0.000 0.310 130 G C -1.512 173.355 174.900 -0.055 0.000 1.292 130 G CA -0.640 44.376 45.100 -0.140 0.000 0.811 130 G HN 0.745 nan 8.290 nan 0.000 0.482 131 H N -0.532 118.660 119.070 0.204 0.000 2.572 131 H HA 0.461 5.017 4.556 0.000 0.000 0.359 131 H C -0.862 174.550 175.328 0.140 0.000 1.134 131 H CA -0.575 55.592 56.048 0.198 0.000 1.187 131 H CB 2.709 32.616 29.762 0.242 0.000 1.597 131 H HN 0.354 nan 8.280 nan 0.000 0.524 132 L N 3.843 125.174 121.223 0.180 0.000 2.360 132 L HA 0.201 4.541 4.340 0.000 0.000 0.276 132 L C -0.110 176.851 176.870 0.151 0.000 1.121 132 L CA 0.162 54.991 54.840 -0.018 0.000 0.845 132 L CB -0.008 41.837 42.059 -0.358 0.000 1.143 132 L HN 0.520 nan 8.230 nan 0.000 0.452 133 R N 3.248 123.846 120.500 0.163 0.000 2.575 133 R HA 0.281 4.622 4.340 0.000 0.000 0.293 133 R C 0.039 176.447 176.300 0.182 0.000 0.983 133 R CA -0.430 55.939 56.100 0.448 0.000 0.887 133 R CB 1.648 32.334 30.300 0.643 0.000 1.184 133 R HN 0.675 nan 8.270 nan 0.000 0.445 134 S N 2.267 117.935 115.700 -0.053 0.000 2.524 134 S HA 0.184 4.654 4.470 0.000 0.000 0.215 134 S C 0.059 174.587 174.600 -0.121 0.000 0.986 134 S CA -0.282 57.842 58.200 -0.126 0.000 0.911 134 S CB 0.167 63.334 63.200 -0.054 0.000 0.805 134 S HN 0.429 nan 8.310 nan 0.000 0.501 135 F N 3.275 123.326 119.950 0.168 0.000 2.487 135 F HA 0.434 4.961 4.527 0.000 0.000 0.364 135 F C 0.757 176.612 175.800 0.091 0.000 1.126 135 F CA -0.200 57.873 58.000 0.121 0.000 1.135 135 F CB 0.382 39.451 39.000 0.114 0.000 1.127 135 F HN 0.057 nan 8.300 nan 0.000 0.559 136 Q N 2.751 122.652 119.800 0.167 0.000 2.292 136 Q HA 0.242 4.582 4.340 0.000 0.000 0.270 136 Q C 0.038 176.066 176.000 0.046 0.000 1.024 136 Q CA -0.553 55.311 55.803 0.101 0.000 0.768 136 Q CB 1.795 30.605 28.738 0.121 0.000 1.250 136 Q HN 0.765 nan 8.270 nan 0.000 0.447 137 N N 0.775 119.479 118.700 0.007 0.000 2.924 137 N HA -0.213 4.527 4.740 0.000 0.000 0.210 137 N C -0.424 175.094 175.510 0.013 0.000 0.902 137 N CA 1.881 54.937 53.050 0.010 0.000 1.061 137 N CB -0.329 38.168 38.487 0.017 0.000 0.985 137 N HN 0.460 nan 8.380 nan 0.000 0.600 138 K N 1.420 121.834 120.400 0.024 0.000 2.263 138 K HA 0.314 4.635 4.320 0.000 0.000 0.272 138 K C -0.727 175.884 176.600 0.017 0.000 1.033 138 K CA -0.445 55.854 56.287 0.021 0.000 0.884 138 K CB 0.634 33.153 32.500 0.033 0.000 1.107 138 K HN 0.029 nan 8.250 nan 0.000 0.460 139 K N 1.738 122.133 120.400 -0.009 0.000 2.218 139 K HA 0.211 4.531 4.320 0.000 0.000 0.276 139 K C -0.786 175.803 176.600 -0.019 0.000 1.022 139 K CA -0.048 56.216 56.287 -0.039 0.000 0.946 139 K CB 1.155 33.601 32.500 -0.091 0.000 1.000 139 K HN 0.786 nan 8.250 nan 0.000 0.468 140 S N 1.778 117.474 115.700 -0.008 0.000 2.615 140 S HA 0.509 4.979 4.470 0.000 0.000 0.269 140 S C -1.195 173.417 174.600 0.020 0.000 1.161 140 S CA -1.127 57.079 58.200 0.009 0.000 0.817 140 S CB 0.717 63.938 63.200 0.036 0.000 1.131 140 S HN 0.350 nan 8.310 nan 0.000 0.467 141 L N 1.412 122.649 121.223 0.023 0.000 2.317 141 L HA 0.631 4.971 4.340 0.000 0.000 0.281 141 L C -0.959 175.961 176.870 0.083 0.000 1.024 141 L CA -1.123 53.746 54.840 0.048 0.000 0.810 141 L CB 1.894 43.959 42.059 0.010 0.000 1.240 141 L HN 0.581 nan 8.230 nan 0.000 0.427 142 V N 3.074 123.088 119.914 0.166 0.000 2.318 142 V HA 0.393 4.513 4.120 0.000 0.000 0.271 142 V C 0.511 176.742 176.094 0.229 0.000 1.030 142 V CA -0.529 61.898 62.300 0.212 0.000 0.844 142 V CB 1.081 33.111 31.823 0.345 0.000 1.015 142 V HN 0.824 nan 8.190 nan 0.000 0.460 143 A N 4.660 127.555 122.820 0.126 0.000 2.328 143 A HA 0.661 4.982 4.320 0.000 0.000 0.284 143 A C 0.501 178.185 177.584 0.166 0.000 1.160 143 A CA -0.415 51.644 52.037 0.036 0.000 0.818 143 A CB 0.276 19.257 19.000 -0.033 0.000 1.087 143 A HN 0.875 nan 8.150 nan 0.000 0.504 144 F N 0.921 120.959 119.950 0.148 0.000 2.446 144 F HA 0.397 4.924 4.527 0.000 0.000 0.292 144 F C 0.695 176.551 175.800 0.094 0.000 1.096 144 F CA 0.176 58.258 58.000 0.136 0.000 1.438 144 F CB 0.106 39.195 39.000 0.148 0.000 1.107 144 F HN 0.374 nan 8.300 nan 0.000 0.546 145 K N 1.310 121.577 120.400 -0.222 0.000 2.443 145 K HA 0.587 4.908 4.320 0.000 0.000 0.252 145 K C -1.609 174.899 176.600 -0.154 0.000 0.933 145 K CA -0.587 55.635 56.287 -0.109 0.000 0.792 145 K CB 2.051 34.501 32.500 -0.085 0.000 1.185 145 K HN 0.102 nan 8.250 nan 0.000 0.425 146 I N 5.046 125.562 120.570 -0.090 0.000 2.466 146 I HA 0.279 4.449 4.170 0.000 0.000 0.279 146 I C -0.527 175.522 176.117 -0.113 0.000 1.033 146 I CA -0.466 60.751 61.300 -0.138 0.000 1.123 146 I CB 1.625 39.513 38.000 -0.187 0.000 1.237 146 I HN 0.479 nan 8.210 nan 0.000 0.460 147 M N 8.807 128.345 119.600 -0.104 0.000 2.072 147 M HA 0.535 5.016 4.480 0.000 0.000 0.331 147 M C -2.705 173.555 176.300 -0.067 0.000 1.004 147 M CA -1.549 53.712 55.300 -0.065 0.000 0.952 147 M CB 1.772 34.348 32.600 -0.040 0.000 1.511 147 M HN 0.079 nan 8.290 nan 0.000 0.422 148 P HA 0.036 nan 4.420 nan 0.000 0.264 148 P C -0.975 176.316 177.300 -0.014 0.000 1.193 148 P CA -0.237 62.839 63.100 -0.041 0.000 0.763 148 P CB 0.282 31.962 31.700 -0.035 0.000 0.810 149 L N 4.389 125.616 121.223 0.006 0.000 2.361 149 L HA 0.039 4.379 4.340 0.000 0.000 0.278 149 L C 1.628 178.499 176.870 0.002 0.000 1.113 149 L CA 0.869 55.716 54.840 0.012 0.000 0.849 149 L CB -0.117 41.958 42.059 0.027 0.000 1.155 149 L HN 0.385 nan 8.230 nan 0.000 0.452 150 E N 0.903 121.104 120.200 0.000 0.000 2.276 150 E HA 0.015 4.365 4.350 0.000 0.000 0.193 150 E C -0.124 176.473 176.600 -0.005 0.000 0.983 150 E CA 0.442 56.841 56.400 -0.002 0.000 0.861 150 E CB 0.333 30.034 29.700 0.000 0.000 0.817 150 E HN 0.504 nan 8.360 nan 0.000 0.485 151 D N 0.037 120.436 120.400 -0.002 0.000 2.481 151 D HA 0.140 4.781 4.640 0.000 0.000 0.246 151 D C 0.769 177.069 176.300 0.001 0.000 1.109 151 D CA -0.348 53.652 54.000 -0.001 0.000 0.845 151 D CB 0.963 41.767 40.800 0.006 0.000 1.160 151 D HN -0.286 nan 8.370 nan 0.000 0.534 152 M N 2.429 122.019 119.600 -0.016 0.000 2.557 152 M HA -0.016 4.464 4.480 0.000 0.000 0.259 152 M C 1.128 177.479 176.300 0.084 0.000 1.086 152 M CA 0.358 55.645 55.300 -0.021 0.000 1.096 152 M CB -0.532 31.997 32.600 -0.118 0.000 1.424 152 M HN 0.417 nan 8.290 nan 0.000 0.488 153 N N 0.838 119.568 118.700 0.049 0.000 2.364 153 N HA -0.161 4.579 4.740 0.000 0.000 0.183 153 N C 1.359 176.894 175.510 0.041 0.000 1.022 153 N CA 1.037 54.114 53.050 0.044 0.000 0.883 153 N CB -0.087 38.410 38.487 0.018 0.000 0.965 153 N HN 0.555 nan 8.380 nan 0.000 0.438 154 E N 0.133 120.366 120.200 0.055 0.000 2.110 154 E HA -0.160 4.190 4.350 0.000 0.000 0.193 154 E C 1.668 178.322 176.600 0.091 0.000 0.988 154 E CA 0.641 57.076 56.400 0.059 0.000 0.804 154 E CB -0.218 29.514 29.700 0.053 0.000 0.745 154 E HN 0.388 nan 8.360 nan 0.000 0.458 155 F N 1.691 121.608 119.950 -0.055 0.000 2.102 155 F HA -0.195 4.332 4.527 0.001 0.000 0.298 155 F C 2.189 177.984 175.800 -0.009 0.000 1.105 155 F CA 1.685 59.647 58.000 -0.064 0.000 1.239 155 F CB -0.624 38.231 39.000 -0.242 0.000 0.991 155 F HN -0.173 nan 8.300 nan 0.000 0.474 156 T N -0.121 114.179 114.554 -0.423 0.000 2.746 156 T HA -0.175 4.176 4.350 0.000 0.000 0.267 156 T C 1.843 176.388 174.700 -0.259 0.000 1.039 156 T CA 2.112 63.930 62.100 -0.471 0.000 1.142 156 T CB -0.693 68.066 68.868 -0.181 0.000 0.866 156 T HN 0.364 nan 8.240 nan 0.000 0.444 157 T N 0.840 115.321 114.554 -0.121 0.000 2.788 157 T HA -0.140 4.210 4.350 0.000 0.000 0.268 157 T C 1.756 176.424 174.700 -0.054 0.000 1.044 157 T CA 0.965 63.025 62.100 -0.066 0.000 1.139 157 T CB -0.384 68.473 68.868 -0.019 0.000 0.867 157 T HN 0.512 nan 8.240 nan 0.000 0.454 158 H N 0.808 119.805 119.070 -0.121 0.000 2.353 158 H HA -0.003 4.553 4.556 0.001 0.000 0.300 158 H C 2.243 177.504 175.328 -0.112 0.000 1.090 158 H CA 1.289 57.285 56.048 -0.086 0.000 1.327 158 H CB -0.259 29.476 29.762 -0.045 0.000 1.383 158 H HN 0.340 nan 8.280 nan 0.000 0.508 159 I N 0.690 121.170 120.570 -0.151 0.000 2.127 159 I HA -0.340 3.830 4.170 0.000 0.000 0.241 159 I C 2.682 178.697 176.117 -0.170 0.000 1.075 159 I CA 1.069 62.260 61.300 -0.183 0.000 1.334 159 I CB -0.310 37.538 38.000 -0.253 0.000 1.040 159 I HN 0.207 nan 8.210 nan 0.000 0.405 160 L N 0.171 121.302 121.223 -0.153 0.000 2.042 160 L HA -0.241 4.099 4.340 0.000 0.000 0.210 160 L C 2.489 179.292 176.870 -0.112 0.000 1.076 160 L CA 1.546 56.318 54.840 -0.114 0.000 0.749 160 L CB -0.693 41.310 42.059 -0.093 0.000 0.893 160 L HN 0.282 nan 8.230 nan 0.000 0.432 161 E N -0.334 119.779 120.200 -0.145 0.000 2.072 161 E HA -0.178 4.172 4.350 0.000 0.000 0.191 161 E C 2.323 178.834 176.600 -0.147 0.000 0.985 161 E CA 1.208 57.520 56.400 -0.147 0.000 0.801 161 E CB -0.087 29.507 29.700 -0.176 0.000 0.750 161 E HN 0.231 nan 8.360 nan 0.000 0.452 162 V N 1.604 121.384 119.914 -0.224 0.000 2.252 162 V HA -0.313 3.807 4.120 0.000 0.000 0.249 162 V C 2.257 178.373 176.094 0.038 0.000 1.056 162 V CA 1.838 64.079 62.300 -0.100 0.000 1.022 162 V CB -0.414 31.300 31.823 -0.181 0.000 0.641 162 V HN 0.280 nan 8.190 nan 0.000 0.445 163 I N -0.047 120.499 120.570 -0.040 0.000 2.202 163 I HA -0.231 3.940 4.170 0.000 0.000 0.242 163 I C 2.399 178.521 176.117 0.009 0.000 1.091 163 I CA 2.028 63.318 61.300 -0.016 0.000 1.368 163 I CB -0.540 37.433 38.000 -0.045 0.000 1.058 163 I HN 0.368 nan 8.210 nan 0.000 0.410 164 N N 0.994 119.680 118.700 -0.023 0.000 2.120 164 N HA -0.152 4.588 4.740 0.000 0.000 0.188 164 N C 1.811 177.300 175.510 -0.034 0.000 1.024 164 N CA 1.663 54.695 53.050 -0.030 0.000 0.852 164 N CB -0.108 38.351 38.487 -0.047 0.000 1.003 164 N HN 0.333 nan 8.380 nan 0.000 0.424 165 A N 0.034 122.827 122.820 -0.045 0.000 1.877 165 A HA -0.177 4.143 4.320 0.000 0.000 0.216 165 A C 1.958 179.463 177.584 -0.132 0.000 1.186 165 A CA 1.403 53.375 52.037 -0.109 0.000 0.620 165 A CB -1.023 17.890 19.000 -0.145 0.000 0.822 165 A HN 0.503 nan 8.150 nan 0.000 0.443 166 H N -1.549 117.488 119.070 -0.055 0.000 2.423 166 H HA -0.063 4.494 4.556 0.000 0.000 0.297 166 H C 2.118 177.429 175.328 -0.028 0.000 1.075 166 H CA 1.627 57.654 56.048 -0.034 0.000 1.342 166 H CB -0.197 29.546 29.762 -0.031 0.000 1.395 166 H HN 0.540 nan 8.280 nan 0.000 0.530 167 M N 0.267 119.908 119.600 0.068 0.000 2.086 167 M HA -0.139 4.341 4.480 0.000 0.000 0.261 167 M C 2.393 178.693 176.300 0.000 0.000 1.067 167 M CA 1.306 56.622 55.300 0.027 0.000 1.116 167 M CB -0.045 32.560 32.600 0.009 0.000 1.348 167 M HN 0.085 nan 8.290 nan 0.000 0.407 168 V N 0.454 120.354 119.914 -0.024 0.000 2.488 168 V HA -0.172 3.948 4.120 0.000 0.000 0.246 168 V C 2.049 178.118 176.094 -0.041 0.000 1.046 168 V CA 1.278 63.556 62.300 -0.037 0.000 1.053 168 V CB -0.161 31.629 31.823 -0.055 0.000 0.679 168 V HN 0.503 nan 8.190 nan 0.000 0.458 169 L N 0.583 121.768 121.223 -0.063 0.000 2.093 169 L HA -0.103 4.237 4.340 0.000 0.000 0.208 169 L C 2.769 179.632 176.870 -0.012 0.000 1.085 169 L CA 1.870 56.678 54.840 -0.052 0.000 0.755 169 L CB -0.632 41.366 42.059 -0.101 0.000 0.904 169 L HN 0.571 nan 8.230 nan 0.000 0.435 170 S N -0.585 115.115 115.700 -0.001 0.000 2.423 170 S HA -0.161 4.309 4.470 0.000 0.000 0.231 170 S C 1.936 176.545 174.600 0.015 0.000 1.014 170 S CA 0.751 58.963 58.200 0.021 0.000 0.965 170 S CB -0.145 63.080 63.200 0.041 0.000 0.785 170 S HN 0.348 nan 8.310 nan 0.000 0.495 171 K N 1.117 121.521 120.400 0.007 0.000 2.103 171 K HA 0.214 4.534 4.320 0.000 0.000 0.204 171 K C 2.399 179.003 176.600 0.006 0.000 1.052 171 K CA 0.951 57.241 56.287 0.005 0.000 0.945 171 K CB -0.416 32.083 32.500 -0.001 0.000 0.722 171 K HN 0.488 nan 8.250 nan 0.000 0.443 172 A N 1.538 124.361 122.820 0.005 0.000 2.121 172 A HA -0.071 4.249 4.320 0.000 0.000 0.218 172 A C 0.804 178.400 177.584 0.018 0.000 1.154 172 A CA 0.869 52.913 52.037 0.012 0.000 0.679 172 A CB -0.210 18.799 19.000 0.015 0.000 0.795 172 A HN 0.182 nan 8.150 nan 0.000 0.458 173 N N 0.000 118.711 118.700 0.019 0.000 1.763 173 N HA 0.000 4.740 4.740 0.000 0.000 0.220 173 N CA 0.000 53.063 53.050 0.022 0.000 0.885 173 N CB 0.000 38.503 38.487 0.027 0.000 1.341 173 N HN 0.000 nan 8.380 nan 0.000 0.667