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 1m7u_1_B DATA FIRST_RESID 65 DATA SEQUENCE VGPPFELVRD YCPVVESHTG RTLDLRIIPR IDRGFDHIDE EWVGYKRNYF DATA SEQUENCE TLVSTFETAN CDLDTFLKSS FDLLVEDSSV ESRLRVQYFA IKIKAKNDDD DATA SEQUENCE DTEINLVQHT XXXXXXXXXC PSVCPLVPSP LPKHQIIREA SNVRNITKTK DATA SEQUENCE KYDSTFYLHR NHVNYEEYGV DSLLFSYPED SIQKVARYER VQFASSXXXX DATA SEQUENCE XXXXXXKHFS LHVILGAVVD PDTFHGENPG IPYDELALKN GSKGMFVYLQ DATA SEQUENCE EMKTPPLII 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 65 V HA 0.000 nan 4.120 nan 0.000 0.244 65 V C 0.000 176.121 176.094 0.045 0.000 1.182 65 V CA 0.000 62.337 62.300 0.062 0.000 1.235 65 V CB 0.000 31.788 31.823 -0.058 0.000 1.184 66 G N 4.831 113.699 108.800 0.113 0.000 2.788 66 G HA2 0.091 4.051 3.960 -0.000 0.000 0.686 66 G HA3 0.091 4.051 3.960 -0.000 0.000 0.686 66 G C -3.218 171.238 174.900 -0.740 0.000 1.147 66 G CA -0.743 44.282 45.100 -0.125 0.000 0.755 66 G HN 0.685 nan 8.290 nan 0.000 0.634 67 P HA 0.354 nan 4.420 nan 0.000 0.271 67 P C -2.141 174.554 177.300 -1.009 0.000 1.216 67 P CA -0.792 61.231 63.100 -1.794 0.000 0.776 67 P CB 0.493 31.254 31.700 -1.565 0.000 0.881 68 P HA 0.202 nan 4.420 nan 0.000 0.272 68 P C -0.859 176.156 177.300 -0.474 0.000 1.230 68 P CA 0.257 63.123 63.100 -0.390 0.000 0.788 68 P CB 0.389 31.953 31.700 -0.227 0.000 0.949 69 F N -0.367 119.461 119.950 -0.202 0.000 2.523 69 F HA 0.643 5.170 4.527 -0.000 0.000 0.329 69 F C 0.930 176.652 175.800 -0.131 0.000 1.061 69 F CA -0.058 57.835 58.000 -0.178 0.000 0.967 69 F CB 1.497 40.407 39.000 -0.149 0.000 1.218 69 F HN 0.218 nan 8.300 nan 0.000 0.480 70 E N 2.172 122.406 120.200 0.057 0.000 2.308 70 E HA 0.520 4.870 4.350 -0.000 0.000 0.275 70 E C -1.463 175.147 176.600 0.017 0.000 0.890 70 E CA -0.991 55.415 56.400 0.009 0.000 0.754 70 E CB 1.803 31.476 29.700 -0.045 0.000 1.207 70 E HN 0.837 nan 8.360 nan 0.000 0.426 71 L N 2.628 123.858 121.223 0.012 0.000 2.490 71 L HA 0.234 4.574 4.340 -0.000 0.000 0.274 71 L C 0.401 177.269 176.870 -0.003 0.000 1.201 71 L CA 0.191 55.036 54.840 0.010 0.000 0.869 71 L CB 0.890 42.952 42.059 0.004 0.000 1.123 71 L HN 0.607 nan 8.230 nan 0.000 0.484 72 V N 4.620 124.538 119.914 0.006 0.000 2.743 72 V HA 0.290 4.410 4.120 -0.000 0.000 0.237 72 V C 0.861 176.953 176.094 -0.003 0.000 1.113 72 V CA 0.360 62.663 62.300 0.005 0.000 1.141 72 V CB 0.174 32.014 31.823 0.027 0.000 0.873 72 V HN 0.830 nan 8.190 nan 0.000 0.486 73 R N -0.886 119.616 120.500 0.003 0.000 2.728 73 R HA 0.355 4.695 4.340 -0.000 0.000 0.274 73 R C -2.027 174.220 176.300 -0.088 0.000 1.030 73 R CA -0.630 55.404 56.100 -0.109 0.000 0.876 73 R CB 2.110 32.242 30.300 -0.280 0.000 1.259 73 R HN 0.183 nan 8.270 nan 0.000 0.468 74 D N 0.857 121.149 120.400 -0.181 0.000 2.502 74 D HA 0.252 4.892 4.640 -0.000 0.000 0.249 74 D C -0.499 175.708 176.300 -0.155 0.000 1.092 74 D CA -0.057 53.913 54.000 -0.050 0.000 0.839 74 D CB 1.487 42.277 40.800 -0.017 0.000 1.264 74 D HN 0.322 nan 8.370 nan 0.000 0.511 75 Y N 0.364 120.698 120.300 0.057 0.000 2.858 75 Y HA 0.142 4.692 4.550 -0.000 0.000 0.196 75 Y C 1.305 177.233 175.900 0.045 0.000 0.925 75 Y CA -0.190 57.950 58.100 0.065 0.000 1.172 75 Y CB -0.273 38.254 38.460 0.112 0.000 1.050 75 Y HN 0.305 nan 8.280 nan 0.000 0.460 76 C N 3.894 123.349 119.300 0.259 0.000 2.576 76 C HA 0.387 4.846 4.460 -0.000 0.000 0.401 76 C C -2.187 172.865 174.990 0.103 0.000 1.314 76 C CA -1.852 57.248 59.018 0.137 0.000 1.855 76 C CB -0.758 27.043 27.740 0.102 0.000 2.537 76 C HN 0.253 nan 8.230 nan 0.000 0.578 77 P HA 0.321 nan 4.420 nan 0.000 0.272 77 P C -1.182 176.176 177.300 0.095 0.000 1.223 77 P CA -0.047 63.101 63.100 0.080 0.000 0.784 77 P CB 0.556 32.293 31.700 0.061 0.000 0.923 78 V N 3.052 123.041 119.914 0.126 0.000 2.588 78 V HA 0.482 4.602 4.120 -0.000 0.000 0.304 78 V C 0.091 176.313 176.094 0.213 0.000 1.042 78 V CA -0.651 61.758 62.300 0.182 0.000 0.877 78 V CB 2.052 34.025 31.823 0.250 0.000 0.996 78 V HN 0.442 nan 8.190 nan 0.000 0.425 79 V N 0.810 120.860 119.914 0.228 0.000 2.960 79 V HA 0.708 4.828 4.120 -0.000 0.000 0.315 79 V C -0.239 176.016 176.094 0.268 0.000 1.087 79 V CA -0.789 61.637 62.300 0.210 0.000 0.982 79 V CB 2.065 33.954 31.823 0.110 0.000 1.039 79 V HN 0.817 nan 8.190 nan 0.000 0.437 80 E N 2.185 122.496 120.200 0.185 0.000 2.257 80 E HA 0.136 4.486 4.350 -0.000 0.000 0.278 80 E C 1.366 177.925 176.600 -0.069 0.000 1.049 80 E CA 0.807 57.176 56.400 -0.052 0.000 0.876 80 E CB 1.703 31.375 29.700 -0.047 0.000 1.035 80 E HN 1.071 nan 8.360 nan 0.000 0.419 81 S N 4.742 120.361 115.700 -0.134 0.000 2.387 81 S HA -0.287 4.183 4.470 -0.000 0.000 0.230 81 S C 1.774 176.389 174.600 0.025 0.000 1.035 81 S CA 1.734 59.907 58.200 -0.046 0.000 1.014 81 S CB -0.428 62.731 63.200 -0.069 0.000 0.836 81 S HN 0.753 nan 8.310 nan 0.000 0.466 82 H N 2.304 121.308 119.070 -0.111 0.000 2.268 82 H HA -0.001 4.555 4.556 -0.000 0.000 0.304 82 H C 2.566 177.865 175.328 -0.048 0.000 1.064 82 H CA 2.815 58.818 56.048 -0.075 0.000 1.316 82 H CB -1.084 28.628 29.762 -0.084 0.000 1.386 82 H HN 0.617 nan 8.280 nan 0.000 0.496 83 T N -3.207 111.218 114.554 -0.215 0.000 3.014 83 T HA 0.175 4.525 4.350 -0.000 0.000 0.263 83 T C 1.822 176.462 174.700 -0.099 0.000 1.078 83 T CA 1.186 63.129 62.100 -0.261 0.000 1.135 83 T CB -0.381 68.354 68.868 -0.222 0.000 0.895 83 T HN 0.653 nan 8.240 nan 0.000 0.480 84 G N 1.636 110.412 108.800 -0.040 0.000 2.176 84 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.253 84 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.253 84 G C 0.212 175.124 174.900 0.021 0.000 0.979 84 G CA -0.005 45.094 45.100 -0.001 0.000 0.641 84 G HN 0.733 nan 8.290 nan 0.000 0.530 85 R N 0.911 121.423 120.500 0.019 0.000 2.643 85 R HA 0.443 4.783 4.340 -0.000 0.000 0.270 85 R C 0.543 176.897 176.300 0.090 0.000 1.061 85 R CA 0.437 56.562 56.100 0.043 0.000 1.107 85 R CB 0.316 30.637 30.300 0.035 0.000 0.999 85 R HN 0.170 nan 8.270 nan 0.000 0.460 86 T N 2.729 117.333 114.554 0.085 0.000 2.918 86 T HA 0.117 4.467 4.350 -0.000 0.000 0.302 86 T C -0.197 174.584 174.700 0.135 0.000 1.045 86 T CA -0.340 61.826 62.100 0.109 0.000 1.114 86 T CB 0.521 69.436 68.868 0.078 0.000 0.965 86 T HN 0.190 nan 8.240 nan 0.000 0.540 87 L N 3.607 124.931 121.223 0.168 0.000 2.275 87 L HA 0.356 4.696 4.340 -0.000 0.000 0.288 87 L C -0.431 176.493 176.870 0.090 0.000 1.046 87 L CA -0.464 54.472 54.840 0.160 0.000 0.805 87 L CB 0.720 42.884 42.059 0.176 0.000 1.193 87 L HN 0.453 nan 8.230 nan 0.000 0.426 88 D N 6.204 126.643 120.400 0.065 0.000 2.383 88 D HA 0.313 4.953 4.640 -0.000 0.000 0.252 88 D C -0.522 175.795 176.300 0.028 0.000 1.166 88 D CA 0.507 54.530 54.000 0.039 0.000 0.879 88 D CB 0.887 41.701 40.800 0.023 0.000 1.164 88 D HN 0.431 nan 8.370 nan 0.000 0.462 89 L N 2.556 123.800 121.223 0.036 0.000 2.365 89 L HA 0.564 4.904 4.340 -0.000 0.000 0.273 89 L C 0.160 177.058 176.870 0.046 0.000 1.000 89 L CA -0.795 54.074 54.840 0.049 0.000 0.819 89 L CB 2.299 44.372 42.059 0.022 0.000 1.284 89 L HN 0.128 nan 8.230 nan 0.000 0.418 90 R N 3.691 124.235 120.500 0.074 0.000 2.512 90 R HA 0.496 4.836 4.340 -0.000 0.000 0.291 90 R C -1.365 174.973 176.300 0.063 0.000 1.097 90 R CA -0.535 55.590 56.100 0.042 0.000 0.940 90 R CB 1.584 31.890 30.300 0.009 0.000 1.198 90 R HN 0.615 nan 8.270 nan 0.000 0.429 91 I N 5.778 126.364 120.570 0.026 0.000 2.496 91 I HA 0.168 4.338 4.170 -0.000 0.000 0.285 91 I C 0.308 176.393 176.117 -0.052 0.000 1.080 91 I CA -0.064 61.239 61.300 0.004 0.000 1.404 91 I CB 0.990 38.959 38.000 -0.051 0.000 1.403 91 I HN 0.512 nan 8.210 nan 0.000 0.539 92 I N 8.535 129.067 120.570 -0.063 0.000 2.503 92 I HA 0.293 4.463 4.170 -0.000 0.000 0.277 92 I C -2.435 173.573 176.117 -0.182 0.000 1.078 92 I CA -1.710 59.524 61.300 -0.110 0.000 1.184 92 I CB 0.797 38.748 38.000 -0.083 0.000 1.353 92 I HN 0.272 nan 8.210 nan 0.000 0.490 93 P HA 0.615 nan 4.420 nan 0.000 0.283 93 P C -0.931 176.161 177.300 -0.346 0.000 1.278 93 P CA -0.952 61.798 63.100 -0.583 0.000 0.834 93 P CB 1.312 32.080 31.700 -1.554 0.000 1.150 94 R N 0.349 120.729 120.500 -0.200 0.000 2.907 94 R HA 0.399 4.739 4.340 -0.000 0.000 0.246 94 R C -1.745 174.665 176.300 0.184 0.000 1.082 94 R CA -0.474 55.675 56.100 0.082 0.000 1.003 94 R CB 0.881 31.216 30.300 0.059 0.000 1.261 94 R HN 0.380 nan 8.270 nan 0.000 0.474 95 I N 3.574 124.279 120.570 0.226 0.000 2.354 95 I HA 0.239 4.409 4.170 -0.000 0.000 0.286 95 I C -0.324 175.930 176.117 0.229 0.000 1.007 95 I CA -0.496 60.956 61.300 0.254 0.000 1.167 95 I CB 1.822 39.939 38.000 0.195 0.000 1.320 95 I HN 0.565 nan 8.210 nan 0.000 0.458 96 D N 5.547 126.117 120.400 0.283 0.000 2.358 96 D HA 0.212 4.852 4.640 -0.000 0.000 0.224 96 D C 0.259 176.771 176.300 0.353 0.000 1.123 96 D CA 0.404 54.608 54.000 0.341 0.000 0.833 96 D CB 0.325 41.377 40.800 0.420 0.000 0.946 96 D HN 0.348 nan 8.370 nan 0.000 0.505 97 R N -1.549 119.151 120.500 0.333 0.000 3.197 97 R HA 0.415 4.755 4.340 -0.000 0.000 0.261 97 R C -0.256 176.261 176.300 0.361 0.000 1.015 97 R CA 0.293 56.575 56.100 0.304 0.000 0.949 97 R CB 0.708 31.147 30.300 0.232 0.000 1.256 97 R HN 0.110 nan 8.270 nan 0.000 0.514 98 G N 1.297 110.252 108.800 0.258 0.000 2.278 98 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.210 98 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.210 98 G C -0.808 173.889 174.900 -0.338 0.000 1.000 98 G CA 0.092 45.217 45.100 0.041 0.000 0.635 98 G HN 0.332 nan 8.290 nan 0.000 0.495 99 F N 1.072 121.187 119.950 0.275 0.000 2.613 99 F HA 0.751 5.278 4.527 -0.000 0.000 0.314 99 F C -0.587 175.448 175.800 0.391 0.000 1.075 99 F CA -1.165 57.000 58.000 0.276 0.000 0.945 99 F CB 1.936 41.055 39.000 0.199 0.000 1.310 99 F HN -0.138 nan 8.300 nan 0.000 0.467 100 D N -0.776 119.939 120.400 0.526 0.000 2.575 100 D HA 0.147 4.787 4.640 -0.000 0.000 0.236 100 D C -1.240 175.160 176.300 0.166 0.000 1.075 100 D CA -0.486 53.739 54.000 0.376 0.000 0.860 100 D CB 1.954 42.941 40.800 0.312 0.000 1.475 100 D HN 0.522 nan 8.370 nan 0.000 0.474 101 H N 1.702 120.594 119.070 -0.298 0.000 2.745 101 H HA 0.330 4.886 4.556 -0.000 0.000 0.235 101 H C 1.395 176.484 175.328 -0.400 0.000 1.815 101 H CA -0.155 55.386 56.048 -0.844 0.000 1.321 101 H CB -1.030 28.061 29.762 -1.119 0.000 1.716 101 H HN 0.493 nan 8.280 nan 0.000 0.546 102 I N 1.967 122.363 120.570 -0.291 0.000 2.053 102 I HA -0.231 3.939 4.170 -0.000 0.000 0.227 102 I C 1.729 177.667 176.117 -0.299 0.000 1.017 102 I CA 2.976 64.151 61.300 -0.209 0.000 1.315 102 I CB -1.339 36.581 38.000 -0.133 0.000 1.036 102 I HN 0.723 nan 8.210 nan 0.000 0.386 103 D N -1.900 118.299 120.400 -0.335 0.000 3.061 103 D HA 0.483 5.123 4.640 -0.000 0.000 0.243 103 D C 1.872 177.907 176.300 -0.442 0.000 1.572 103 D CA 1.363 55.176 54.000 -0.311 0.000 1.269 103 D CB -0.307 40.382 40.800 -0.185 0.000 1.023 103 D HN 1.090 nan 8.370 nan 0.000 0.280 104 E N 0.193 120.196 120.200 -0.329 0.000 2.603 104 E HA 0.425 4.775 4.350 -0.000 0.000 0.211 104 E C 0.211 176.676 176.600 -0.226 0.000 0.995 104 E CA 0.378 56.612 56.400 -0.276 0.000 0.990 104 E CB -0.062 29.555 29.700 -0.139 0.000 1.036 104 E HN 0.781 nan 8.360 nan 0.000 0.475 105 E N -1.804 118.222 120.200 -0.290 0.000 2.393 105 E HA 0.601 4.951 4.350 -0.000 0.000 0.273 105 E C -1.296 175.187 176.600 -0.196 0.000 0.918 105 E CA -1.325 54.985 56.400 -0.149 0.000 0.773 105 E CB 1.067 30.731 29.700 -0.059 0.000 1.275 105 E HN 0.225 nan 8.360 nan 0.000 0.451 106 W N 1.392 122.726 121.300 0.056 0.000 2.331 106 W HA 0.436 5.096 4.660 -0.000 0.000 0.306 106 W C -0.763 175.788 176.519 0.053 0.000 1.162 106 W CA -0.490 56.901 57.345 0.077 0.000 1.232 106 W CB 1.529 30.977 29.460 -0.020 0.000 1.235 106 W HN 0.200 nan 8.180 nan 0.000 0.479 107 V N 4.304 124.352 119.914 0.225 0.000 2.417 107 V HA 0.765 4.885 4.120 -0.000 0.000 0.291 107 V C 0.567 176.577 176.094 -0.141 0.000 1.024 107 V CA -0.771 61.530 62.300 0.001 0.000 0.861 107 V CB 0.874 32.588 31.823 -0.182 0.000 0.985 107 V HN 0.669 nan 8.190 nan 0.000 0.436 108 G N 2.782 111.454 108.800 -0.214 0.000 2.521 108 G HA2 0.675 4.635 3.960 -0.000 0.000 0.323 108 G HA3 0.675 4.635 3.960 -0.000 0.000 0.323 108 G C -1.729 172.709 174.900 -0.770 0.000 1.211 108 G CA -0.490 44.245 45.100 -0.608 0.000 0.979 108 G HN 0.497 nan 8.290 nan 0.000 0.490 109 Y N -0.649 119.542 120.300 -0.183 0.000 2.409 109 Y HA 0.513 5.063 4.550 -0.000 0.000 0.343 109 Y C 1.491 177.363 175.900 -0.046 0.000 0.973 109 Y CA -0.299 57.756 58.100 -0.075 0.000 1.064 109 Y CB 1.648 40.073 38.460 -0.058 0.000 1.207 109 Y HN 0.787 nan 8.280 nan 0.000 0.452 110 K N 1.790 122.259 120.400 0.115 0.000 1.976 110 K HA -0.249 4.071 4.320 -0.000 0.000 0.233 110 K C 1.676 178.322 176.600 0.078 0.000 1.032 110 K CA 2.596 58.930 56.287 0.078 0.000 1.032 110 K CB -1.551 30.991 32.500 0.070 0.000 0.733 110 K HN 0.853 nan 8.250 nan 0.000 0.448 111 R N 2.055 122.600 120.500 0.075 0.000 3.192 111 R HA 0.281 4.621 4.340 -0.000 0.000 0.264 111 R C 0.185 176.521 176.300 0.059 0.000 1.464 111 R CA 0.312 56.447 56.100 0.058 0.000 1.309 111 R CB -1.386 28.938 30.300 0.041 0.000 1.283 111 R HN 0.778 nan 8.270 nan 0.000 0.584 112 N N -1.271 117.478 118.700 0.082 0.000 2.272 112 N HA 0.601 5.341 4.740 -0.000 0.000 0.305 112 N C -0.980 174.591 175.510 0.102 0.000 1.103 112 N CA -0.471 52.626 53.050 0.077 0.000 0.791 112 N CB 1.683 40.225 38.487 0.093 0.000 1.356 112 N HN 0.437 nan 8.380 nan 0.000 0.486 113 Y N 0.872 121.223 120.300 0.084 0.000 2.376 113 Y HA 0.668 5.218 4.550 -0.000 0.000 0.325 113 Y C -0.446 175.542 175.900 0.147 0.000 1.199 113 Y CA -1.057 57.096 58.100 0.088 0.000 1.206 113 Y CB 0.420 38.878 38.460 -0.004 0.000 1.229 113 Y HN 0.580 nan 8.280 nan 0.000 0.480 114 F N -0.304 119.681 119.950 0.059 0.000 2.613 114 F HA 0.867 5.394 4.527 -0.000 0.000 0.342 114 F C -0.409 175.490 175.800 0.166 0.000 1.066 114 F CA -1.940 56.132 58.000 0.120 0.000 1.002 114 F CB 1.513 40.658 39.000 0.242 0.000 1.319 114 F HN 0.403 nan 8.300 nan 0.000 0.495 115 T N 2.559 117.307 114.554 0.324 0.000 2.890 115 T HA 0.493 4.843 4.350 -0.000 0.000 0.295 115 T C -1.337 173.562 174.700 0.331 0.000 0.993 115 T CA -0.359 61.858 62.100 0.196 0.000 0.979 115 T CB 1.074 70.041 68.868 0.165 0.000 0.967 115 T HN 0.760 nan 8.240 nan 0.000 0.441 116 L N 4.636 126.036 121.223 0.296 0.000 2.333 116 L HA 0.816 5.156 4.340 -0.000 0.000 0.280 116 L C -1.125 175.902 176.870 0.262 0.000 1.004 116 L CA -0.654 54.374 54.840 0.313 0.000 0.820 116 L CB 1.024 43.287 42.059 0.340 0.000 1.247 116 L HN 0.396 nan 8.230 nan 0.000 0.416 117 V N 3.286 123.311 119.914 0.185 0.000 2.864 117 V HA 0.771 4.891 4.120 -0.000 0.000 0.314 117 V C -0.429 175.696 176.094 0.052 0.000 1.073 117 V CA -0.445 61.944 62.300 0.148 0.000 0.956 117 V CB 2.083 33.987 31.823 0.136 0.000 1.023 117 V HN 0.796 nan 8.190 nan 0.000 0.435 118 S N 1.326 117.055 115.700 0.048 0.000 2.578 118 S HA 0.796 5.266 4.470 -0.000 0.000 0.272 118 S C -0.611 173.996 174.600 0.013 0.000 1.145 118 S CA 0.221 58.411 58.200 -0.016 0.000 0.835 118 S CB 2.089 65.257 63.200 -0.054 0.000 1.104 118 S HN 1.305 nan 8.310 nan 0.000 0.458 119 T N 0.011 114.562 114.554 -0.006 0.000 2.590 119 T HA 0.921 5.271 4.350 -0.000 0.000 0.282 119 T C -1.096 173.673 174.700 0.115 0.000 0.989 119 T CA -0.588 61.518 62.100 0.010 0.000 1.091 119 T CB 1.026 69.813 68.868 -0.136 0.000 1.460 119 T HN 1.543 nan 8.240 nan 0.000 0.499 120 F N -1.406 118.458 119.950 -0.143 0.000 2.703 120 F HA 0.851 5.378 4.527 -0.000 0.000 0.308 120 F C -1.450 174.226 175.800 -0.207 0.000 1.126 120 F CA -0.964 56.943 58.000 -0.154 0.000 0.959 120 F CB 1.298 40.219 39.000 -0.132 0.000 1.297 120 F HN 0.764 nan 8.300 nan 0.000 0.441 121 E N 0.571 120.648 120.200 -0.204 0.000 2.299 121 E HA 0.568 4.918 4.350 -0.000 0.000 0.265 121 E C -1.267 175.217 176.600 -0.193 0.000 0.911 121 E CA -1.359 54.840 56.400 -0.335 0.000 0.789 121 E CB 2.533 32.103 29.700 -0.217 0.000 1.246 121 E HN 0.712 nan 8.360 nan 0.000 0.427 122 T N -1.176 113.224 114.554 -0.257 0.000 3.060 122 T HA 0.447 4.797 4.350 -0.000 0.000 0.367 122 T C 0.731 175.375 174.700 -0.093 0.000 1.229 122 T CA -0.549 61.467 62.100 -0.140 0.000 1.104 122 T CB 1.062 69.823 68.868 -0.179 0.000 1.083 122 T HN 0.472 nan 8.240 nan 0.000 0.524 123 A N 3.279 126.065 122.820 -0.058 0.000 2.084 123 A HA -0.137 4.183 4.320 -0.000 0.000 0.221 123 A C 1.901 179.475 177.584 -0.018 0.000 1.161 123 A CA 1.501 53.514 52.037 -0.041 0.000 0.653 123 A CB -0.499 18.485 19.000 -0.027 0.000 0.802 123 A HN 0.872 nan 8.150 nan 0.000 0.457 124 N N -1.558 117.144 118.700 0.005 0.000 2.328 124 N HA 0.199 4.939 4.740 -0.000 0.000 0.247 124 N C -0.564 174.979 175.510 0.055 0.000 1.165 124 N CA 0.165 53.231 53.050 0.028 0.000 0.873 124 N CB -0.358 38.154 38.487 0.040 0.000 1.125 124 N HN 0.336 nan 8.380 nan 0.000 0.513 125 C N 1.766 121.094 119.300 0.047 0.000 2.924 125 C HA 0.309 4.769 4.460 -0.000 0.000 0.400 125 C C -0.986 174.035 174.990 0.052 0.000 1.032 125 C CA -0.939 58.138 59.018 0.097 0.000 1.236 125 C CB 0.101 27.967 27.740 0.210 0.000 1.660 125 C HN 0.562 nan 8.230 nan 0.000 0.510 126 D N 3.889 124.320 120.400 0.052 0.000 2.369 126 D HA 0.029 4.669 4.640 -0.000 0.000 0.241 126 D C 1.235 177.569 176.300 0.056 0.000 1.271 126 D CA -0.532 53.478 54.000 0.017 0.000 0.942 126 D CB 0.532 41.343 40.800 0.018 0.000 1.129 126 D HN 0.584 nan 8.370 nan 0.000 0.476 127 L N -0.509 120.720 121.223 0.010 0.000 1.988 127 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 127 L C 1.964 178.937 176.870 0.172 0.000 1.071 127 L CA 1.962 56.832 54.840 0.050 0.000 0.744 127 L CB -0.449 41.594 42.059 -0.026 0.000 0.893 127 L HN 0.508 nan 8.230 nan 0.000 0.433 128 D N -0.878 119.584 120.400 0.104 0.000 2.127 128 D HA -0.245 4.395 4.640 -0.000 0.000 0.190 128 D C 1.917 178.267 176.300 0.084 0.000 1.000 128 D CA 2.298 56.353 54.000 0.092 0.000 0.839 128 D CB 0.112 40.937 40.800 0.043 0.000 0.955 128 D HN 0.217 nan 8.370 nan 0.000 0.446 129 T N -0.701 113.907 114.554 0.091 0.000 2.684 129 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 129 T C 1.593 176.401 174.700 0.180 0.000 1.036 129 T CA 1.145 63.297 62.100 0.087 0.000 1.148 129 T CB -0.626 68.301 68.868 0.098 0.000 0.863 129 T HN 0.226 nan 8.240 nan 0.000 0.436 130 F N 1.747 121.785 119.950 0.147 0.000 2.091 130 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 130 F C 1.893 177.886 175.800 0.323 0.000 1.103 130 F CA 1.401 59.564 58.000 0.272 0.000 1.228 130 F CB -0.450 38.606 39.000 0.094 0.000 0.984 130 F HN 0.083 nan 8.300 nan 0.000 0.477 131 L N -0.225 121.152 121.223 0.258 0.000 2.201 131 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 131 L C 2.091 179.076 176.870 0.191 0.000 1.105 131 L CA 1.284 56.250 54.840 0.209 0.000 0.775 131 L CB -0.610 41.632 42.059 0.305 0.000 0.913 131 L HN 0.088 nan 8.230 nan 0.000 0.440 132 K N -0.720 119.703 120.400 0.039 0.000 2.426 132 K HA 0.097 4.417 4.320 -0.000 0.000 0.193 132 K C 0.553 177.107 176.600 -0.076 0.000 1.028 132 K CA -0.008 56.194 56.287 -0.141 0.000 1.047 132 K CB 0.323 32.586 32.500 -0.396 0.000 0.821 132 K HN 0.189 nan 8.250 nan 0.000 0.513 133 S N 0.220 115.873 115.700 -0.078 0.000 2.739 133 S HA 0.379 4.849 4.470 -0.000 0.000 0.306 133 S C -0.217 174.220 174.600 -0.271 0.000 1.115 133 S CA -1.025 57.040 58.200 -0.225 0.000 0.985 133 S CB 1.765 64.725 63.200 -0.399 0.000 1.133 133 S HN 0.217 nan 8.310 nan 0.000 0.541 134 S N 0.005 115.453 115.700 -0.419 0.000 2.566 134 S HA 0.848 5.318 4.470 -0.000 0.000 0.298 134 S C -1.371 172.919 174.600 -0.517 0.000 1.083 134 S CA -0.701 57.356 58.200 -0.239 0.000 0.978 134 S CB 0.529 63.680 63.200 -0.082 0.000 1.073 134 S HN 0.442 nan 8.310 nan 0.000 0.491 135 F N 0.287 120.260 119.950 0.039 0.000 2.576 135 F HA 0.559 5.086 4.527 -0.000 0.000 0.313 135 F C -0.191 175.618 175.800 0.015 0.000 1.078 135 F CA -0.720 57.324 58.000 0.073 0.000 0.921 135 F CB 2.044 41.174 39.000 0.217 0.000 1.232 135 F HN 0.519 nan 8.300 nan 0.000 0.459 136 D N 2.052 122.562 120.400 0.185 0.000 2.340 136 D HA 0.481 5.121 4.640 -0.000 0.000 0.240 136 D C -0.555 175.792 176.300 0.079 0.000 1.001 136 D CA -0.395 53.648 54.000 0.071 0.000 0.888 136 D CB 2.545 43.358 40.800 0.022 0.000 1.310 136 D HN 0.295 nan 8.370 nan 0.000 0.474 137 L N 1.070 122.297 121.223 0.006 0.000 2.371 137 L HA 0.232 4.572 4.340 -0.000 0.000 0.272 137 L C 0.007 176.879 176.870 0.002 0.000 1.124 137 L CA -0.768 54.076 54.840 0.007 0.000 0.816 137 L CB 0.668 42.702 42.059 -0.042 0.000 1.129 137 L HN 0.110 nan 8.230 nan 0.000 0.448 138 L N 4.690 125.928 121.223 0.026 0.000 2.270 138 L HA 0.421 4.761 4.340 -0.000 0.000 0.286 138 L C -0.395 176.478 176.870 0.006 0.000 1.059 138 L CA 0.134 54.984 54.840 0.017 0.000 0.839 138 L CB 1.250 43.330 42.059 0.035 0.000 1.221 138 L HN 0.329 nan 8.230 nan 0.000 0.431 139 V N 5.019 124.923 119.914 -0.018 0.000 2.713 139 V HA 0.596 4.716 4.120 -0.000 0.000 0.307 139 V C -0.524 175.564 176.094 -0.011 0.000 1.052 139 V CA -0.475 61.814 62.300 -0.017 0.000 0.967 139 V CB 1.860 33.651 31.823 -0.052 0.000 1.019 139 V HN 0.837 nan 8.190 nan 0.000 0.459 140 E N 3.910 124.110 120.200 0.000 0.000 2.234 140 E HA 0.407 4.757 4.350 -0.000 0.000 0.266 140 E C -1.902 174.701 176.600 0.005 0.000 0.877 140 E CA -0.516 55.886 56.400 0.002 0.000 0.758 140 E CB 2.000 31.705 29.700 0.008 0.000 1.170 140 E HN 0.751 nan 8.360 nan 0.000 0.415 141 D N 2.333 122.734 120.400 0.002 0.000 2.788 141 D HA 0.153 4.793 4.640 -0.000 0.000 0.247 141 D C -0.685 175.618 176.300 0.005 0.000 1.236 141 D CA -0.416 53.587 54.000 0.006 0.000 0.898 141 D CB 1.660 42.462 40.800 0.004 0.000 1.401 141 D HN 0.470 nan 8.370 nan 0.000 0.549 142 S N 0.922 116.626 115.700 0.007 0.000 3.559 142 S HA -0.283 4.187 4.470 -0.000 0.000 0.369 142 S C 1.016 175.618 174.600 0.004 0.000 0.987 142 S CA 1.120 59.324 58.200 0.006 0.000 1.187 142 S CB -1.615 61.588 63.200 0.006 0.000 0.914 142 S HN 0.960 nan 8.310 nan 0.000 0.480 143 S N -4.213 111.490 115.700 0.005 0.000 3.146 143 S HA -0.246 4.224 4.470 -0.000 0.000 0.285 143 S C 0.114 174.715 174.600 0.002 0.000 1.293 143 S CA 0.903 59.105 58.200 0.004 0.000 1.137 143 S CB -2.074 61.128 63.200 0.003 0.000 1.357 143 S HN 1.317 nan 8.310 nan 0.000 0.678 144 V N 2.041 121.956 119.914 0.002 0.000 2.435 144 V HA 0.550 4.670 4.120 -0.000 0.000 0.290 144 V C 0.447 176.539 176.094 -0.003 0.000 1.030 144 V CA -0.672 61.627 62.300 -0.000 0.000 0.881 144 V CB 1.649 33.471 31.823 -0.001 0.000 0.983 144 V HN 0.494 nan 8.190 nan 0.000 0.445 145 E N 2.516 122.714 120.200 -0.003 0.000 2.250 145 E HA 0.772 5.122 4.350 -0.000 0.000 0.269 145 E C -0.589 176.003 176.600 -0.013 0.000 1.018 145 E CA -0.482 55.914 56.400 -0.006 0.000 0.873 145 E CB 1.927 31.626 29.700 -0.002 0.000 1.134 145 E HN 0.809 nan 8.360 nan 0.000 0.403 146 S N 0.829 116.516 115.700 -0.022 0.000 2.615 146 S HA 0.560 5.030 4.470 -0.000 0.000 0.269 146 S C -0.856 173.717 174.600 -0.045 0.000 1.161 146 S CA -1.269 56.911 58.200 -0.032 0.000 0.817 146 S CB 1.534 64.709 63.200 -0.042 0.000 1.131 146 S HN 0.302 nan 8.310 nan 0.000 0.467 147 R N 0.079 120.548 120.500 -0.051 0.000 2.668 147 R HA 0.686 5.026 4.340 -0.000 0.000 0.279 147 R C -1.247 174.987 176.300 -0.111 0.000 0.976 147 R CA -0.776 55.289 56.100 -0.059 0.000 0.978 147 R CB 0.934 31.214 30.300 -0.033 0.000 1.133 147 R HN 0.715 nan 8.270 nan 0.000 0.484 148 L N 2.182 123.329 121.223 -0.127 0.000 2.446 148 L HA 0.373 4.713 4.340 -0.000 0.000 0.268 148 L C -0.104 176.685 176.870 -0.135 0.000 0.975 148 L CA -1.000 53.720 54.840 -0.201 0.000 0.848 148 L CB 1.877 43.745 42.059 -0.318 0.000 1.225 148 L HN 0.296 nan 8.230 nan 0.000 0.410 149 R N 1.964 122.396 120.500 -0.113 0.000 2.538 149 R HA 0.212 4.552 4.340 -0.000 0.000 0.282 149 R C -0.920 175.324 176.300 -0.094 0.000 1.009 149 R CA 0.152 56.209 56.100 -0.071 0.000 1.063 149 R CB 0.468 30.738 30.300 -0.051 0.000 0.945 149 R HN 0.321 nan 8.270 nan 0.000 0.414 150 V N 6.032 125.896 119.914 -0.084 0.000 2.439 150 V HA 0.108 4.228 4.120 -0.000 0.000 0.282 150 V C 0.917 176.907 176.094 -0.174 0.000 1.039 150 V CA -0.557 61.628 62.300 -0.191 0.000 0.913 150 V CB 1.678 33.325 31.823 -0.292 0.000 0.983 150 V HN 0.783 nan 8.190 nan 0.000 0.460 151 Q N 3.349 123.002 119.800 -0.245 0.000 2.033 151 Q HA 0.059 4.399 4.340 -0.000 0.000 0.196 151 Q C -0.042 175.880 176.000 -0.131 0.000 0.970 151 Q CA 1.511 57.233 55.803 -0.135 0.000 0.828 151 Q CB 0.120 28.778 28.738 -0.133 0.000 0.895 151 Q HN 0.891 nan 8.270 nan 0.000 0.440 152 Y N -4.230 115.822 120.300 -0.413 0.000 2.765 152 Y HA 0.491 5.041 4.550 -0.000 0.000 0.350 152 Y C -1.341 174.270 175.900 -0.483 0.000 1.196 152 Y CA -2.176 55.581 58.100 -0.571 0.000 1.119 152 Y CB -0.012 37.748 38.460 -1.168 0.000 1.368 152 Y HN -0.212 nan 8.280 nan 0.000 0.463 153 F N 1.570 121.607 119.950 0.145 0.000 2.377 153 F HA 0.923 5.450 4.527 -0.000 0.000 0.328 153 F C 0.561 176.528 175.800 0.279 0.000 1.094 153 F CA -0.083 57.977 58.000 0.100 0.000 1.093 153 F CB 1.704 40.726 39.000 0.037 0.000 1.214 153 F HN 0.901 nan 8.300 nan 0.000 0.518 154 A N 1.772 124.818 122.820 0.376 0.000 2.588 154 A HA 0.858 5.178 4.320 -0.000 0.000 0.290 154 A C -1.559 176.256 177.584 0.384 0.000 1.136 154 A CA -0.660 51.635 52.037 0.431 0.000 0.681 154 A CB 1.391 20.680 19.000 0.482 0.000 1.282 154 A HN 0.645 nan 8.150 nan 0.000 0.421 155 I N 0.509 121.248 120.570 0.282 0.000 2.647 155 I HA 0.498 4.668 4.170 -0.000 0.000 0.295 155 I C -0.448 175.723 176.117 0.090 0.000 1.078 155 I CA -0.574 60.855 61.300 0.216 0.000 1.048 155 I CB 2.335 40.447 38.000 0.185 0.000 1.239 155 I HN 0.738 nan 8.210 nan 0.000 0.421 156 K N 6.869 127.259 120.400 -0.017 0.000 2.426 156 K HA 0.692 5.012 4.320 -0.000 0.000 0.251 156 K C -1.536 174.960 176.600 -0.174 0.000 0.941 156 K CA -0.588 55.599 56.287 -0.167 0.000 0.808 156 K CB 2.676 34.926 32.500 -0.416 0.000 1.265 156 K HN 0.656 nan 8.250 nan 0.000 0.432 157 I N -0.136 120.265 120.570 -0.281 0.000 2.797 157 I HA 0.627 4.797 4.170 -0.000 0.000 0.307 157 I C -1.329 174.719 176.117 -0.115 0.000 1.033 157 I CA -0.902 60.259 61.300 -0.231 0.000 1.071 157 I CB 1.982 39.739 38.000 -0.405 0.000 1.255 157 I HN 0.634 nan 8.210 nan 0.000 0.445 158 K N 3.116 123.501 120.400 -0.025 0.000 2.572 158 K HA 0.810 5.130 4.320 -0.000 0.000 0.263 158 K C -1.754 174.851 176.600 0.007 0.000 0.932 158 K CA -0.845 55.433 56.287 -0.016 0.000 0.838 158 K CB 1.874 34.344 32.500 -0.049 0.000 1.366 158 K HN 0.826 nan 8.250 nan 0.000 0.425 159 A N 0.953 123.774 122.820 0.001 0.000 2.312 159 A HA 0.872 5.192 4.320 -0.000 0.000 0.328 159 A C -0.819 176.718 177.584 -0.078 0.000 1.158 159 A CA -0.267 51.766 52.037 -0.006 0.000 0.821 159 A CB 1.231 20.250 19.000 0.032 0.000 1.170 159 A HN 1.003 nan 8.150 nan 0.000 0.490 160 K N 1.016 121.358 120.400 -0.097 0.000 2.527 160 K HA 0.627 4.947 4.320 -0.000 0.000 0.260 160 K C -0.845 175.725 176.600 -0.049 0.000 0.937 160 K CA -0.250 55.966 56.287 -0.119 0.000 0.826 160 K CB 1.108 33.443 32.500 -0.275 0.000 1.359 160 K HN 1.440 nan 8.250 nan 0.000 0.434 161 N N -0.749 117.931 118.700 -0.034 0.000 2.479 161 N HA 0.428 5.168 4.740 -0.000 0.000 0.285 161 N C 0.582 176.089 175.510 -0.006 0.000 1.075 161 N CA 0.371 53.414 53.050 -0.013 0.000 0.967 161 N CB 1.862 40.344 38.487 -0.009 0.000 1.137 161 N HN 0.638 nan 8.380 nan 0.000 0.472 162 D N 1.135 121.538 120.400 0.005 0.000 2.340 162 D HA -0.044 4.596 4.640 -0.000 0.000 0.220 162 D C 0.612 176.915 176.300 0.006 0.000 1.039 162 D CA 0.513 54.520 54.000 0.011 0.000 0.866 162 D CB -0.355 40.454 40.800 0.015 0.000 0.913 162 D HN 0.713 nan 8.370 nan 0.000 0.523 163 D N 0.849 121.250 120.400 0.002 0.000 2.213 163 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 163 D C 0.821 177.121 176.300 0.001 0.000 0.961 163 D CA 1.245 55.246 54.000 0.002 0.000 0.853 163 D CB 0.106 40.907 40.800 0.001 0.000 0.967 163 D HN 0.719 nan 8.370 nan 0.000 0.496 164 D N -1.033 119.366 120.400 -0.002 0.000 2.636 164 D HA 0.057 4.697 4.640 -0.000 0.000 0.270 164 D C -0.043 176.254 176.300 -0.005 0.000 1.430 164 D CA 0.314 54.312 54.000 -0.003 0.000 0.796 164 D CB -0.778 40.020 40.800 -0.003 0.000 1.117 164 D HN 0.136 nan 8.370 nan 0.000 0.480 165 D N 0.390 120.786 120.400 -0.005 0.000 2.740 165 D HA -0.149 4.491 4.640 -0.000 0.000 0.231 165 D C -0.141 176.148 176.300 -0.019 0.000 1.194 165 D CA 1.550 55.544 54.000 -0.009 0.000 0.673 165 D CB -2.168 38.632 40.800 -0.001 0.000 0.995 165 D HN 0.322 nan 8.370 nan 0.000 0.411 166 T N -0.941 113.598 114.554 -0.026 0.000 2.893 166 T HA 0.756 5.106 4.350 -0.000 0.000 0.291 166 T C 0.395 175.070 174.700 -0.041 0.000 1.028 166 T CA 0.208 62.291 62.100 -0.028 0.000 0.995 166 T CB 1.674 70.532 68.868 -0.017 0.000 1.051 166 T HN 1.150 nan 8.240 nan 0.000 0.470 167 E N 0.299 120.474 120.200 -0.041 0.000 2.383 167 E HA 0.602 4.952 4.350 -0.000 0.000 0.264 167 E C -0.120 176.464 176.600 -0.026 0.000 1.050 167 E CA -0.233 56.139 56.400 -0.046 0.000 0.896 167 E CB 0.168 29.844 29.700 -0.040 0.000 0.982 167 E HN 0.954 nan 8.360 nan 0.000 0.424 168 I N 2.591 123.148 120.570 -0.021 0.000 2.466 168 I HA 0.416 4.586 4.170 -0.000 0.000 0.279 168 I C 0.266 176.393 176.117 0.016 0.000 1.033 168 I CA -0.943 60.358 61.300 0.002 0.000 1.123 168 I CB 0.638 38.644 38.000 0.009 0.000 1.237 168 I HN 0.786 nan 8.210 nan 0.000 0.460 169 N N 5.895 124.605 118.700 0.017 0.000 2.292 169 N HA 0.299 5.038 4.740 -0.000 0.000 0.242 169 N C -0.725 174.815 175.510 0.050 0.000 1.243 169 N CA 0.477 53.542 53.050 0.025 0.000 0.851 169 N CB 1.340 39.839 38.487 0.021 0.000 1.093 169 N HN 0.742 nan 8.380 nan 0.000 0.450 170 L N 0.335 121.593 121.223 0.059 0.000 2.301 170 L HA 0.615 4.955 4.340 -0.000 0.000 0.264 170 L C -0.260 176.653 176.870 0.072 0.000 1.016 170 L CA -1.390 53.506 54.840 0.093 0.000 0.821 170 L CB 2.034 44.168 42.059 0.126 0.000 1.346 170 L HN 0.550 nan 8.230 nan 0.000 0.429 171 V N -1.469 118.489 119.914 0.074 0.000 2.709 171 V HA 0.487 4.607 4.120 -0.000 0.000 0.308 171 V C -0.915 175.194 176.094 0.025 0.000 1.062 171 V CA -0.756 61.572 62.300 0.046 0.000 0.901 171 V CB 1.792 33.639 31.823 0.041 0.000 1.003 171 V HN 0.707 nan 8.190 nan 0.000 0.425 172 Q N 2.315 122.128 119.800 0.022 0.000 2.360 172 Q HA 0.398 4.738 4.340 -0.000 0.000 0.254 172 Q C 0.169 176.165 176.000 -0.006 0.000 0.975 172 Q CA 0.131 55.937 55.803 0.005 0.000 0.912 172 Q CB 1.303 30.055 28.738 0.022 0.000 1.212 172 Q HN 1.173 nan 8.270 nan 0.000 0.452 173 H N 1.262 120.320 119.070 -0.021 0.000 2.580 173 H HA 0.604 5.160 4.556 -0.000 0.000 0.322 173 H C 0.534 175.849 175.328 -0.021 0.000 1.082 173 H CA 0.067 56.106 56.048 -0.016 0.000 1.383 173 H CB 0.728 30.481 29.762 -0.015 0.000 1.450 173 H HN 0.831 nan 8.280 nan 0.000 0.505 185 P HA -0.150 nan 4.420 nan 0.000 0.231 185 P C 1.552 178.837 177.300 -0.026 0.000 1.154 185 P CA 1.767 64.847 63.100 -0.034 0.000 0.762 185 P CB 0.258 31.916 31.700 -0.069 0.000 0.790 186 S N -1.487 114.229 115.700 0.026 0.000 2.404 186 S HA -0.109 4.361 4.470 -0.000 0.000 0.216 186 S C 1.020 175.673 174.600 0.087 0.000 1.039 186 S CA 0.857 59.105 58.200 0.081 0.000 1.062 186 S CB -1.391 61.830 63.200 0.035 0.000 1.046 186 S HN -0.067 nan 8.310 nan 0.000 0.415 187 V N 1.962 121.870 119.914 -0.009 0.000 2.397 187 V HA 0.219 4.339 4.120 -0.000 0.000 0.262 187 V C 0.451 176.574 176.094 0.048 0.000 1.047 187 V CA -0.551 61.693 62.300 -0.092 0.000 1.003 187 V CB -0.290 31.419 31.823 -0.190 0.000 1.037 187 V HN 0.753 nan 8.190 nan 0.000 0.480 188 C N 9.533 128.898 119.300 0.108 0.000 2.303 188 C HA 0.483 4.943 4.460 -0.000 0.000 0.341 188 C C -2.176 172.944 174.990 0.217 0.000 1.244 188 C CA -2.006 57.087 59.018 0.124 0.000 1.765 188 C CB 0.393 28.175 27.740 0.071 0.000 2.379 188 C HN 0.684 nan 8.230 nan 0.000 0.530 189 P HA 0.337 nan 4.420 nan 0.000 0.267 189 P C -0.589 176.954 177.300 0.404 0.000 1.205 189 P CA 0.419 63.730 63.100 0.351 0.000 0.765 189 P CB 0.533 32.324 31.700 0.152 0.000 0.828 190 L N 3.035 124.607 121.223 0.580 0.000 2.277 190 L HA 0.687 5.027 4.340 -0.000 0.000 0.254 190 L C -0.851 176.366 176.870 0.578 0.000 1.044 190 L CA -0.991 54.147 54.840 0.496 0.000 0.842 190 L CB 2.284 44.659 42.059 0.528 0.000 1.422 190 L HN 0.015 nan 8.230 nan 0.000 0.422 191 V N 1.006 121.061 119.914 0.235 0.000 2.808 191 V HA 0.387 4.507 4.120 -0.000 0.000 0.308 191 V C -2.407 173.334 176.094 -0.588 0.000 1.099 191 V CA -1.625 60.639 62.300 -0.061 0.000 0.920 191 V CB 2.495 34.247 31.823 -0.119 0.000 1.014 191 V HN 0.539 nan 8.190 nan 0.000 0.425 192 P HA 0.198 nan 4.420 nan 0.000 0.264 192 P C -0.635 176.223 177.300 -0.736 0.000 1.179 192 P CA 0.701 62.960 63.100 -1.401 0.000 0.763 192 P CB 0.447 31.365 31.700 -1.304 0.000 0.806 193 S N 1.693 117.034 115.700 -0.599 0.000 2.744 193 S HA 0.342 4.812 4.470 -0.000 0.000 0.284 193 S C -3.308 171.110 174.600 -0.304 0.000 0.979 193 S CA -1.174 56.800 58.200 -0.377 0.000 0.870 193 S CB 0.143 63.148 63.200 -0.324 0.000 1.094 193 S HN 0.010 nan 8.310 nan 0.000 0.458 194 P HA 0.234 nan 4.420 nan 0.000 0.270 194 P C -0.711 176.475 177.300 -0.189 0.000 1.227 194 P CA -0.555 62.435 63.100 -0.184 0.000 0.788 194 P CB 0.331 31.942 31.700 -0.149 0.000 0.926 195 L N 3.531 124.668 121.223 -0.144 0.000 2.255 195 L HA 0.365 4.705 4.340 -0.000 0.000 0.289 195 L C -2.164 174.643 176.870 -0.106 0.000 1.046 195 L CA -2.092 52.669 54.840 -0.130 0.000 0.816 195 L CB 0.948 42.955 42.059 -0.086 0.000 1.197 195 L HN 0.284 nan 8.230 nan 0.000 0.427 196 P HA 0.010 nan 4.420 nan 0.000 0.264 196 P C -0.918 176.390 177.300 0.013 0.000 1.183 196 P CA -0.041 63.012 63.100 -0.078 0.000 0.763 196 P CB 0.365 31.994 31.700 -0.119 0.000 0.807 197 K N 1.887 122.310 120.400 0.037 0.000 2.286 197 K HA -0.039 4.281 4.320 -0.000 0.000 0.256 197 K C 1.049 177.734 176.600 0.142 0.000 0.999 197 K CA -0.186 56.152 56.287 0.084 0.000 0.908 197 K CB 0.113 32.657 32.500 0.074 0.000 0.981 197 K HN 0.370 nan 8.250 nan 0.000 0.500 198 H N 0.769 119.879 119.070 0.066 0.000 2.292 198 H HA -0.288 4.268 4.556 -0.000 0.000 0.292 198 H C 2.661 178.048 175.328 0.098 0.000 1.100 198 H CA 3.671 59.770 56.048 0.084 0.000 1.238 198 H CB -0.510 29.299 29.762 0.078 0.000 1.355 198 H HN 0.773 nan 8.280 nan 0.000 0.484 199 Q N 0.789 120.602 119.800 0.021 0.000 1.985 199 Q HA -0.125 4.215 4.340 -0.000 0.000 0.207 199 Q C 2.777 178.789 176.000 0.020 0.000 0.996 199 Q CA 2.099 57.884 55.803 -0.030 0.000 0.851 199 Q CB -1.242 27.526 28.738 0.049 0.000 0.921 199 Q HN 0.719 nan 8.270 nan 0.000 0.418 200 I N 0.333 120.967 120.570 0.105 0.000 2.248 200 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 200 I C 2.424 178.695 176.117 0.256 0.000 1.107 200 I CA 1.198 62.633 61.300 0.225 0.000 1.373 200 I CB -0.346 37.787 38.000 0.221 0.000 1.055 200 I HN 0.379 nan 8.210 nan 0.000 0.418 201 I N 0.433 121.110 120.570 0.178 0.000 2.202 201 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 201 I C 2.697 178.840 176.117 0.043 0.000 1.091 201 I CA 1.497 62.905 61.300 0.180 0.000 1.368 201 I CB -1.106 36.986 38.000 0.154 0.000 1.058 201 I HN 0.238 nan 8.210 nan 0.000 0.410 202 R N 1.200 121.662 120.500 -0.064 0.000 2.070 202 R HA -0.176 4.164 4.340 -0.000 0.000 0.233 202 R C 2.233 178.495 176.300 -0.064 0.000 1.137 202 R CA 1.586 57.625 56.100 -0.103 0.000 0.945 202 R CB -0.134 30.040 30.300 -0.210 0.000 0.845 202 R HN 0.385 nan 8.270 nan 0.000 0.430 203 E N -0.359 119.827 120.200 -0.023 0.000 2.038 203 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 203 E C 1.999 178.479 176.600 -0.200 0.000 1.000 203 E CA 1.357 57.734 56.400 -0.038 0.000 0.803 203 E CB -0.297 29.476 29.700 0.122 0.000 0.750 203 E HN 0.488 nan 8.360 nan 0.000 0.448 204 A N 1.564 124.245 122.820 -0.231 0.000 1.986 204 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 204 A C 2.318 179.695 177.584 -0.344 0.000 1.171 204 A CA 2.031 53.781 52.037 -0.479 0.000 0.640 204 A CB -0.709 17.990 19.000 -0.502 0.000 0.811 204 A HN 0.350 nan 8.150 nan 0.000 0.451 205 S N -0.429 115.154 115.700 -0.194 0.000 2.447 205 S HA -0.112 4.358 4.470 -0.000 0.000 0.233 205 S C 1.236 175.756 174.600 -0.134 0.000 1.006 205 S CA 1.286 59.404 58.200 -0.137 0.000 0.957 205 S CB -0.463 62.696 63.200 -0.068 0.000 0.773 205 S HN 0.555 nan 8.310 nan 0.000 0.507 206 N N 0.729 119.338 118.700 -0.151 0.000 2.279 206 N HA 0.261 5.001 4.740 -0.000 0.000 0.226 206 N C -0.979 174.435 175.510 -0.160 0.000 1.126 206 N CA -0.130 52.845 53.050 -0.126 0.000 0.846 206 N CB 0.480 38.910 38.487 -0.094 0.000 1.050 206 N HN 0.209 nan 8.380 nan 0.000 0.502 207 V N 0.151 119.934 119.914 -0.219 0.000 2.547 207 V HA 0.537 4.657 4.120 -0.000 0.000 0.299 207 V C 1.522 177.517 176.094 -0.165 0.000 1.040 207 V CA -0.386 61.773 62.300 -0.234 0.000 0.913 207 V CB 1.390 32.979 31.823 -0.389 0.000 0.992 207 V HN 0.311 nan 8.190 nan 0.000 0.449 208 R N 2.863 123.289 120.500 -0.123 0.000 2.078 208 R HA 0.080 4.419 4.340 -0.000 0.000 0.224 208 R C 0.931 177.179 176.300 -0.087 0.000 1.149 208 R CA 1.614 57.660 56.100 -0.089 0.000 0.916 208 R CB -1.273 28.987 30.300 -0.067 0.000 0.821 208 R HN 1.074 nan 8.270 nan 0.000 0.434 209 N N 0.663 119.314 118.700 -0.082 0.000 2.569 209 N HA 0.527 5.267 4.740 -0.000 0.000 0.254 209 N C 0.818 176.286 175.510 -0.071 0.000 1.004 209 N CA -0.024 52.983 53.050 -0.071 0.000 0.904 209 N CB 0.565 39.016 38.487 -0.059 0.000 1.165 209 N HN 0.395 nan 8.380 nan 0.000 0.513 210 I N -0.336 120.189 120.570 -0.075 0.000 2.423 210 I HA -0.163 4.007 4.170 -0.000 0.000 0.254 210 I C 2.445 178.587 176.117 0.041 0.000 1.151 210 I CA 1.275 62.550 61.300 -0.041 0.000 1.421 210 I CB 0.098 38.073 38.000 -0.041 0.000 1.079 210 I HN 0.554 nan 8.210 nan 0.000 0.431 211 T N 0.319 114.850 114.554 -0.038 0.000 3.400 211 T HA -0.047 4.303 4.350 -0.000 0.000 0.254 211 T C 1.300 175.974 174.700 -0.044 0.000 1.153 211 T CA 0.881 62.936 62.100 -0.076 0.000 1.012 211 T CB -0.327 68.403 68.868 -0.230 0.000 0.994 211 T HN 0.300 nan 8.240 nan 0.000 0.555 212 K N -0.343 120.048 120.400 -0.016 0.000 2.517 212 K HA 0.167 4.487 4.320 -0.000 0.000 0.210 212 K C -0.497 176.111 176.600 0.012 0.000 1.166 212 K CA -0.000 56.276 56.287 -0.019 0.000 1.030 212 K CB 1.043 33.523 32.500 -0.032 0.000 0.974 212 K HN 0.081 nan 8.250 nan 0.000 0.585 213 T N 1.367 115.953 114.554 0.054 0.000 2.893 213 T HA 0.175 4.525 4.350 -0.000 0.000 0.324 213 T C 0.788 175.572 174.700 0.139 0.000 1.082 213 T CA -0.084 62.077 62.100 0.103 0.000 0.983 213 T CB 1.573 70.534 68.868 0.155 0.000 1.005 213 T HN 0.187 nan 8.240 nan 0.000 0.475 214 K N 3.170 123.619 120.400 0.081 0.000 2.144 214 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 214 K C 1.949 178.592 176.600 0.072 0.000 1.047 214 K CA 2.317 58.642 56.287 0.064 0.000 0.927 214 K CB -0.780 31.735 32.500 0.024 0.000 0.716 214 K HN 0.649 nan 8.250 nan 0.000 0.454 215 K N -1.765 118.681 120.400 0.078 0.000 2.152 215 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 215 K C 1.518 177.999 176.600 -0.198 0.000 1.048 215 K CA 2.134 58.393 56.287 -0.046 0.000 0.933 215 K CB -0.181 32.313 32.500 -0.010 0.000 0.721 215 K HN 0.661 nan 8.250 nan 0.000 0.447 216 Y N -1.139 119.220 120.300 0.100 0.000 2.589 216 Y HA 0.087 4.637 4.550 -0.000 0.000 0.271 216 Y C 1.634 177.698 175.900 0.274 0.000 1.107 216 Y CA 0.059 58.269 58.100 0.183 0.000 1.273 216 Y CB -0.212 38.297 38.460 0.083 0.000 1.266 216 Y HN 0.087 nan 8.280 nan 0.000 0.504 217 D N 0.407 121.021 120.400 0.357 0.000 2.177 217 D HA -0.242 4.398 4.640 -0.000 0.000 0.189 217 D C 2.047 178.555 176.300 0.346 0.000 1.002 217 D CA 2.657 56.873 54.000 0.360 0.000 0.845 217 D CB 0.003 40.951 40.800 0.246 0.000 0.960 217 D HN 0.180 nan 8.370 nan 0.000 0.447 218 S N -1.005 114.826 115.700 0.218 0.000 2.372 218 S HA -0.264 4.206 4.470 -0.000 0.000 0.227 218 S C 2.143 176.807 174.600 0.107 0.000 1.044 218 S CA 2.169 60.454 58.200 0.142 0.000 1.050 218 S CB -1.207 62.036 63.200 0.072 0.000 0.901 218 S HN 0.652 nan 8.310 nan 0.000 0.447 219 T N -1.703 112.919 114.554 0.113 0.000 3.085 219 T HA 0.174 4.524 4.350 -0.000 0.000 0.263 219 T C 1.116 175.722 174.700 -0.156 0.000 1.127 219 T CA 0.501 62.589 62.100 -0.021 0.000 1.103 219 T CB -0.332 68.508 68.868 -0.047 0.000 0.921 219 T HN 0.332 nan 8.240 nan 0.000 0.510 220 F N -0.341 119.636 119.950 0.045 0.000 2.712 220 F HA 0.474 5.001 4.527 -0.000 0.000 0.297 220 F C 0.069 175.699 175.800 -0.283 0.000 1.114 220 F CA -0.837 57.114 58.000 -0.081 0.000 1.305 220 F CB 0.679 39.680 39.000 0.002 0.000 1.086 220 F HN 0.076 nan 8.300 nan 0.000 0.599 221 Y N -0.419 119.944 120.300 0.105 0.000 2.581 221 Y HA 0.581 5.131 4.550 -0.000 0.000 0.345 221 Y C -0.857 174.959 175.900 -0.140 0.000 1.036 221 Y CA -1.461 56.599 58.100 -0.066 0.000 1.042 221 Y CB 1.982 40.337 38.460 -0.175 0.000 1.289 221 Y HN -0.389 nan 8.280 nan 0.000 0.471 222 L N 2.801 123.994 121.223 -0.050 0.000 2.356 222 L HA 0.508 4.848 4.340 -0.000 0.000 0.277 222 L C -1.318 175.449 176.870 -0.172 0.000 0.996 222 L CA -0.605 54.198 54.840 -0.062 0.000 0.822 222 L CB 0.913 42.935 42.059 -0.062 0.000 1.256 222 L HN 0.707 nan 8.230 nan 0.000 0.413 223 H N 5.641 124.794 119.070 0.138 0.000 2.724 223 H HA 0.176 4.732 4.556 -0.000 0.000 0.278 223 H C 0.650 176.023 175.328 0.076 0.000 1.159 223 H CA -0.223 55.899 56.048 0.124 0.000 1.254 223 H CB 1.435 31.346 29.762 0.249 0.000 1.412 223 H HN 0.686 nan 8.280 nan 0.000 0.488 224 R N 3.397 123.963 120.500 0.111 0.000 2.112 224 R HA -0.230 4.110 4.340 -0.000 0.000 0.242 224 R C 1.232 177.610 176.300 0.130 0.000 1.137 224 R CA 2.464 58.631 56.100 0.111 0.000 0.944 224 R CB 0.004 30.367 30.300 0.105 0.000 0.857 224 R HN 0.622 nan 8.270 nan 0.000 0.435 225 N N -0.669 118.055 118.700 0.040 0.000 2.503 225 N HA -0.189 4.551 4.740 -0.000 0.000 0.189 225 N C 0.815 176.167 175.510 -0.263 0.000 1.048 225 N CA 1.547 54.520 53.050 -0.128 0.000 0.905 225 N CB -0.251 38.110 38.487 -0.210 0.000 0.951 225 N HN 0.417 nan 8.380 nan 0.000 0.446 226 H N -1.049 118.028 119.070 0.013 0.000 2.594 226 H HA 0.346 4.902 4.556 -0.000 0.000 0.279 226 H C -0.271 175.044 175.328 -0.022 0.000 1.042 226 H CA -0.360 55.679 56.048 -0.016 0.000 1.177 226 H CB 0.423 30.203 29.762 0.031 0.000 1.524 226 H HN 0.066 nan 8.280 nan 0.000 0.537 227 V N 1.764 121.711 119.914 0.054 0.000 2.509 227 V HA 0.052 4.172 4.120 -0.000 0.000 0.284 227 V C 0.579 176.656 176.094 -0.028 0.000 1.047 227 V CA -0.878 61.456 62.300 0.055 0.000 0.952 227 V CB 1.630 33.493 31.823 0.066 0.000 0.988 227 V HN 0.233 nan 8.190 nan 0.000 0.469 228 N N 2.746 121.493 118.700 0.078 0.000 2.431 228 N HA 0.113 4.853 4.740 -0.000 0.000 0.265 228 N C 0.244 175.924 175.510 0.283 0.000 1.184 228 N CA 0.012 53.119 53.050 0.094 0.000 0.943 228 N CB 0.305 38.870 38.487 0.131 0.000 1.080 228 N HN 0.540 nan 8.380 nan 0.000 0.477 229 Y N 1.869 122.246 120.300 0.128 0.000 2.561 229 Y HA -0.009 4.541 4.550 -0.000 0.000 0.291 229 Y C 2.303 178.403 175.900 0.332 0.000 1.141 229 Y CA 0.719 58.938 58.100 0.199 0.000 1.303 229 Y CB -1.211 37.377 38.460 0.214 0.000 1.015 229 Y HN 0.746 nan 8.280 nan 0.000 0.547 230 E N 1.150 121.577 120.200 0.379 0.000 2.072 230 E HA -0.344 4.006 4.350 -0.000 0.000 0.218 230 E C 1.855 178.608 176.600 0.255 0.000 1.051 230 E CA 2.328 58.884 56.400 0.261 0.000 0.880 230 E CB -1.140 28.663 29.700 0.172 0.000 0.783 230 E HN 0.598 nan 8.360 nan 0.000 0.473 231 E N -0.568 119.771 120.200 0.232 0.000 2.438 231 E HA 0.340 4.690 4.350 -0.000 0.000 0.192 231 E C -0.110 176.500 176.600 0.017 0.000 1.110 231 E CA 0.037 56.492 56.400 0.092 0.000 0.893 231 E CB -0.721 28.977 29.700 -0.003 0.000 0.990 231 E HN 0.623 nan 8.360 nan 0.000 0.490 232 Y N -0.727 119.652 120.300 0.132 0.000 2.334 232 Y HA 0.550 5.100 4.550 -0.000 0.000 0.328 232 Y C 1.299 177.297 175.900 0.163 0.000 1.130 232 Y CA -0.838 57.336 58.100 0.122 0.000 1.163 232 Y CB 2.095 40.618 38.460 0.104 0.000 1.207 232 Y HN 0.160 nan 8.280 nan 0.000 0.471 233 G N 0.770 109.718 108.800 0.246 0.000 2.451 233 G HA2 0.301 4.261 3.960 -0.000 0.000 0.303 233 G HA3 0.301 4.261 3.960 -0.000 0.000 0.303 233 G C 0.730 175.781 174.900 0.252 0.000 1.166 233 G CA -0.522 44.684 45.100 0.178 0.000 0.884 233 G HN 0.699 nan 8.290 nan 0.000 0.514 234 V N 0.461 120.455 119.914 0.133 0.000 2.370 234 V HA -0.177 3.943 4.120 -0.000 0.000 0.252 234 V C 2.154 178.332 176.094 0.139 0.000 1.068 234 V CA 2.954 65.304 62.300 0.083 0.000 1.061 234 V CB -0.298 31.534 31.823 0.014 0.000 0.656 234 V HN 0.863 nan 8.190 nan 0.000 0.455 235 D N -1.209 119.270 120.400 0.131 0.000 2.349 235 D HA 0.060 4.700 4.640 -0.000 0.000 0.214 235 D C 0.884 177.282 176.300 0.162 0.000 1.063 235 D CA 0.138 54.212 54.000 0.123 0.000 0.847 235 D CB -0.320 40.507 40.800 0.045 0.000 0.933 235 D HN 0.413 nan 8.370 nan 0.000 0.513 236 S N 0.843 116.678 115.700 0.225 0.000 2.593 236 S HA -0.068 4.402 4.470 -0.000 0.000 0.300 236 S C 1.225 175.897 174.600 0.120 0.000 1.267 236 S CA -0.491 57.797 58.200 0.147 0.000 1.065 236 S CB 0.605 63.902 63.200 0.161 0.000 0.807 236 S HN 0.282 nan 8.310 nan 0.000 0.499 237 L N 4.944 126.241 121.223 0.124 0.000 2.129 237 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 237 L C 1.907 178.928 176.870 0.252 0.000 1.087 237 L CA 1.524 56.499 54.840 0.225 0.000 0.757 237 L CB -0.671 41.550 42.059 0.271 0.000 0.896 237 L HN 0.766 nan 8.230 nan 0.000 0.434 238 L N -1.268 119.959 121.223 0.008 0.000 2.187 238 L HA -0.195 4.145 4.340 -0.000 0.000 0.213 238 L C 1.928 178.701 176.870 -0.161 0.000 1.100 238 L CA 1.848 56.584 54.840 -0.173 0.000 0.765 238 L CB -0.671 41.075 42.059 -0.521 0.000 0.904 238 L HN 0.298 nan 8.230 nan 0.000 0.437 239 F N -2.203 117.785 119.950 0.064 0.000 2.664 239 F HA 0.048 4.575 4.527 -0.000 0.000 0.296 239 F C 2.561 178.412 175.800 0.086 0.000 1.125 239 F CA 0.563 58.565 58.000 0.002 0.000 1.444 239 F CB -0.244 38.712 39.000 -0.074 0.000 1.114 239 F HN 0.062 nan 8.300 nan 0.000 0.576 240 S N -0.843 115.042 115.700 0.309 0.000 2.489 240 S HA -0.059 4.411 4.470 -0.000 0.000 0.228 240 S C 0.533 175.241 174.600 0.178 0.000 0.995 240 S CA 0.149 58.490 58.200 0.234 0.000 0.934 240 S CB -0.367 62.957 63.200 0.206 0.000 0.771 240 S HN 0.145 nan 8.310 nan 0.000 0.522 241 Y N 1.915 122.273 120.300 0.098 0.000 2.457 241 Y HA 0.220 4.770 4.550 -0.000 0.000 0.341 241 Y C -1.059 174.768 175.900 -0.122 0.000 1.240 241 Y CA -1.734 56.320 58.100 -0.076 0.000 1.437 241 Y CB -0.056 38.388 38.460 -0.028 0.000 1.328 241 Y HN 0.148 nan 8.280 nan 0.000 0.588 242 P HA -0.105 nan 4.420 nan 0.000 0.212 242 P C -0.452 176.850 177.300 0.004 0.000 1.180 242 P CA 1.528 64.559 63.100 -0.114 0.000 0.906 242 P CB 0.367 31.937 31.700 -0.216 0.000 0.782 243 E N -0.703 119.515 120.200 0.029 0.000 2.222 243 E HA 0.119 4.469 4.350 -0.000 0.000 0.267 243 E C 0.430 177.083 176.600 0.087 0.000 0.963 243 E CA -0.482 55.954 56.400 0.059 0.000 0.837 243 E CB 0.309 30.043 29.700 0.057 0.000 1.183 243 E HN -0.032 nan 8.360 nan 0.000 0.403 244 D N 0.260 120.710 120.400 0.084 0.000 2.264 244 D HA -0.088 4.552 4.640 -0.000 0.000 0.208 244 D C 0.386 176.743 176.300 0.095 0.000 0.966 244 D CA 0.877 54.933 54.000 0.094 0.000 0.864 244 D CB 0.113 40.962 40.800 0.082 0.000 0.933 244 D HN 0.281 nan 8.370 nan 0.000 0.499 245 S N 0.737 116.494 115.700 0.095 0.000 2.592 245 S HA 0.402 4.872 4.470 -0.000 0.000 0.305 245 S C 0.072 174.748 174.600 0.126 0.000 1.118 245 S CA -0.795 57.430 58.200 0.041 0.000 1.075 245 S CB -0.146 63.077 63.200 0.038 0.000 1.107 245 S HN -0.008 nan 8.310 nan 0.000 0.503 246 I N 3.652 124.246 120.570 0.040 0.000 2.416 246 I HA 0.145 4.315 4.170 -0.000 0.000 0.288 246 I C 0.794 176.923 176.117 0.019 0.000 1.051 246 I CA -0.418 60.898 61.300 0.027 0.000 1.375 246 I CB 0.784 38.690 38.000 -0.156 0.000 1.407 246 I HN 0.537 nan 8.210 nan 0.000 0.516 247 Q N 6.411 126.201 119.800 -0.017 0.000 2.332 247 Q HA 0.133 4.472 4.340 -0.000 0.000 0.263 247 Q C 0.286 176.182 176.000 -0.173 0.000 0.979 247 Q CA -0.091 55.561 55.803 -0.252 0.000 0.885 247 Q CB 1.295 29.914 28.738 -0.198 0.000 1.218 247 Q HN 0.553 nan 8.270 nan 0.000 0.405 248 K N 0.649 120.894 120.400 -0.257 0.000 2.379 248 K HA 0.125 4.445 4.320 -0.000 0.000 0.194 248 K C 0.133 176.601 176.600 -0.221 0.000 1.031 248 K CA 0.196 56.351 56.287 -0.221 0.000 1.037 248 K CB 0.775 33.128 32.500 -0.245 0.000 0.824 248 K HN 0.416 nan 8.250 nan 0.000 0.516 249 V N -0.689 119.103 119.914 -0.203 0.000 2.789 249 V HA 0.521 4.641 4.120 -0.000 0.000 0.300 249 V C -1.639 174.432 176.094 -0.039 0.000 1.184 249 V CA -0.966 61.253 62.300 -0.135 0.000 0.930 249 V CB 1.480 33.141 31.823 -0.270 0.000 1.041 249 V HN 0.076 nan 8.190 nan 0.000 0.430 250 A N 6.581 129.423 122.820 0.037 0.000 2.492 250 A HA 0.655 4.975 4.320 -0.000 0.000 0.254 250 A C 0.355 177.974 177.584 0.057 0.000 1.091 250 A CA -0.003 52.068 52.037 0.056 0.000 0.768 250 A CB -0.030 19.124 19.000 0.257 0.000 1.028 250 A HN 0.892 nan 8.150 nan 0.000 0.498 251 R N 2.249 122.691 120.500 -0.097 0.000 2.352 251 R HA 0.284 4.624 4.340 -0.000 0.000 0.304 251 R C -1.793 174.413 176.300 -0.157 0.000 1.104 251 R CA -0.119 55.968 56.100 -0.021 0.000 0.991 251 R CB 0.914 31.228 30.300 0.023 0.000 1.140 251 R HN 0.753 nan 8.270 nan 0.000 0.540 252 Y N 1.256 121.568 120.300 0.019 0.000 2.804 252 Y HA 0.262 4.812 4.550 -0.000 0.000 0.330 252 Y C 0.841 176.698 175.900 -0.072 0.000 1.092 252 Y CA -0.350 57.733 58.100 -0.028 0.000 1.315 252 Y CB 0.977 39.424 38.460 -0.022 0.000 1.188 252 Y HN 0.514 nan 8.280 nan 0.000 0.512 253 E N 0.666 120.873 120.200 0.012 0.000 2.214 253 E HA 0.776 5.126 4.350 -0.000 0.000 0.274 253 E C 0.483 177.035 176.600 -0.079 0.000 0.977 253 E CA -0.628 55.757 56.400 -0.026 0.000 0.827 253 E CB 1.084 30.775 29.700 -0.016 0.000 1.130 253 E HN 0.889 nan 8.360 nan 0.000 0.394 254 R N -0.707 119.729 120.500 -0.106 0.000 2.855 254 R HA 0.114 4.454 4.340 -0.000 0.000 0.288 254 R C -0.446 175.750 176.300 -0.174 0.000 0.942 254 R CA 0.644 56.678 56.100 -0.109 0.000 0.705 254 R CB -2.852 27.414 30.300 -0.056 0.000 1.791 254 R HN 1.563 nan 8.270 nan 0.000 0.478 255 V N 0.322 120.022 119.914 -0.356 0.000 2.656 255 V HA 0.998 5.118 4.120 -0.000 0.000 0.307 255 V C 0.622 176.646 176.094 -0.116 0.000 1.051 255 V CA -0.114 61.946 62.300 -0.400 0.000 0.893 255 V CB 1.539 32.806 31.823 -0.927 0.000 0.999 255 V HN 1.545 nan 8.190 nan 0.000 0.426 256 Q N 1.303 121.143 119.800 0.067 0.000 2.814 256 Q HA 0.942 5.282 4.340 -0.000 0.000 0.283 256 Q C -0.766 175.356 176.000 0.203 0.000 1.071 256 Q CA -0.268 55.638 55.803 0.173 0.000 0.849 256 Q CB 2.235 31.029 28.738 0.093 0.000 1.437 256 Q HN 2.083 nan 8.270 nan 0.000 0.492 257 F N -0.719 119.328 119.950 0.162 0.000 3.256 257 F HA 0.731 5.258 4.527 -0.000 0.000 0.406 257 F C -0.269 175.582 175.800 0.084 0.000 1.157 257 F CA -0.185 57.893 58.000 0.130 0.000 1.278 257 F CB -0.057 39.036 39.000 0.155 0.000 2.424 257 F HN 1.589 nan 8.300 nan 0.000 0.675 258 A N 1.174 124.033 122.820 0.065 0.000 2.550 258 A HA 0.913 5.233 4.320 -0.000 0.000 0.282 258 A C -0.042 177.564 177.584 0.036 0.000 1.071 258 A CA 0.392 52.458 52.037 0.048 0.000 0.838 258 A CB 0.635 19.663 19.000 0.048 0.000 1.361 258 A HN 2.505 nan 8.150 nan 0.000 0.408 259 S N 0.517 116.235 115.700 0.030 0.000 2.530 259 S HA 0.681 5.151 4.470 -0.000 0.000 0.203 259 S C 0.490 175.101 174.600 0.019 0.000 0.787 259 S CA 0.656 58.870 58.200 0.023 0.000 1.015 259 S CB -0.809 62.405 63.200 0.023 0.000 1.687 259 S HN 1.979 nan 8.310 nan 0.000 0.484 272 H N 0.031 119.104 119.070 0.004 0.000 3.004 272 H HA 0.693 5.249 4.556 -0.000 0.000 0.267 272 H C 0.344 175.672 175.328 0.000 0.000 1.165 272 H CA -0.203 55.847 56.048 0.004 0.000 1.450 272 H CB -1.143 28.620 29.762 0.003 0.000 1.488 272 H HN 1.106 nan 8.280 nan 0.000 0.478 273 F N 1.211 121.160 119.950 -0.003 0.000 2.380 273 F HA 0.795 5.322 4.527 -0.000 0.000 0.319 273 F C 0.865 176.645 175.800 -0.034 0.000 1.113 273 F CA -0.488 57.505 58.000 -0.012 0.000 1.056 273 F CB 1.309 40.306 39.000 -0.005 0.000 1.289 273 F HN 0.878 nan 8.300 nan 0.000 0.515 274 S N 0.340 116.027 115.700 -0.021 0.000 2.546 274 S HA 0.680 5.150 4.470 -0.000 0.000 0.272 274 S C -1.414 173.226 174.600 0.067 0.000 1.140 274 S CA -0.409 57.793 58.200 0.004 0.000 0.920 274 S CB 1.032 64.329 63.200 0.161 0.000 1.083 274 S HN 0.821 nan 8.310 nan 0.000 0.476 275 L N 4.574 125.777 121.223 -0.033 0.000 2.282 275 L HA 0.552 4.892 4.340 -0.000 0.000 0.288 275 L C -0.967 176.016 176.870 0.189 0.000 1.033 275 L CA -0.646 54.218 54.840 0.041 0.000 0.807 275 L CB 1.091 43.061 42.059 -0.148 0.000 1.209 275 L HN 0.697 nan 8.230 nan 0.000 0.423 276 H N 1.878 120.961 119.070 0.021 0.000 2.505 276 H HA 0.493 5.049 4.556 -0.000 0.000 0.338 276 H C -0.708 174.641 175.328 0.035 0.000 1.057 276 H CA -0.535 55.546 56.048 0.054 0.000 1.202 276 H CB 1.969 31.737 29.762 0.011 0.000 1.466 276 H HN 0.151 nan 8.280 nan 0.000 0.499 277 V N 5.047 125.033 119.914 0.120 0.000 2.435 277 V HA 0.353 4.473 4.120 -0.000 0.000 0.290 277 V C 0.051 176.130 176.094 -0.025 0.000 1.030 277 V CA -0.752 61.541 62.300 -0.012 0.000 0.881 277 V CB 1.614 33.352 31.823 -0.142 0.000 0.983 277 V HN 0.734 nan 8.190 nan 0.000 0.445 278 I N 5.408 125.952 120.570 -0.043 0.000 2.499 278 I HA 0.494 4.664 4.170 -0.000 0.000 0.288 278 I C -1.475 174.650 176.117 0.013 0.000 1.048 278 I CA -0.665 60.588 61.300 -0.078 0.000 1.062 278 I CB 1.660 39.504 38.000 -0.259 0.000 1.238 278 I HN 0.527 nan 8.210 nan 0.000 0.426 279 L N 7.856 129.045 121.223 -0.056 0.000 2.276 279 L HA 0.770 5.110 4.340 -0.000 0.000 0.286 279 L C -0.202 176.543 176.870 -0.208 0.000 1.061 279 L CA 0.231 55.025 54.840 -0.076 0.000 0.807 279 L CB 0.812 42.767 42.059 -0.172 0.000 1.177 279 L HN 0.916 nan 8.230 nan 0.000 0.429 280 G N 3.323 111.947 108.800 -0.292 0.000 2.733 280 G HA2 0.750 4.710 3.960 -0.000 0.000 0.288 280 G HA3 0.750 4.710 3.960 -0.000 0.000 0.288 280 G C -1.777 172.820 174.900 -0.505 0.000 1.373 280 G CA -0.349 44.256 45.100 -0.825 0.000 0.895 280 G HN 0.857 nan 8.290 nan 0.000 0.479 281 A N -0.392 122.104 122.820 -0.540 0.000 2.342 281 A HA 0.715 5.035 4.320 -0.000 0.000 0.323 281 A C -0.649 176.663 177.584 -0.452 0.000 1.125 281 A CA -0.527 51.198 52.037 -0.521 0.000 0.785 281 A CB 1.770 20.470 19.000 -0.501 0.000 1.221 281 A HN 1.030 nan 8.150 nan 0.000 0.463 282 V N 3.400 122.988 119.914 -0.544 0.000 2.383 282 V HA 0.448 4.568 4.120 -0.000 0.000 0.275 282 V C 0.294 176.168 176.094 -0.367 0.000 1.036 282 V CA -0.291 61.738 62.300 -0.452 0.000 0.889 282 V CB 0.835 32.158 31.823 -0.834 0.000 0.985 282 V HN 0.869 nan 8.190 nan 0.000 0.459 283 V N 1.329 121.142 119.914 -0.167 0.000 2.769 283 V HA 0.638 4.758 4.120 -0.000 0.000 0.312 283 V C -0.279 175.801 176.094 -0.024 0.000 1.058 283 V CA -0.838 61.411 62.300 -0.084 0.000 0.952 283 V CB 2.066 33.906 31.823 0.029 0.000 1.019 283 V HN 0.728 nan 8.190 nan 0.000 0.445 284 D N 3.424 123.818 120.400 -0.011 0.000 2.295 284 D HA 0.375 5.015 4.640 -0.000 0.000 0.248 284 D C -1.769 174.558 176.300 0.045 0.000 1.154 284 D CA -1.814 52.195 54.000 0.014 0.000 0.857 284 D CB 2.160 42.968 40.800 0.013 0.000 1.117 284 D HN 0.335 nan 8.370 nan 0.000 0.468 285 P HA -0.177 nan 4.420 nan 0.000 0.219 285 P C 0.442 177.779 177.300 0.062 0.000 1.153 285 P CA 1.069 64.200 63.100 0.052 0.000 0.865 285 P CB 0.281 31.979 31.700 -0.004 0.000 0.788 286 D N -2.082 118.345 120.400 0.045 0.000 2.403 286 D HA -0.084 4.556 4.640 -0.000 0.000 0.227 286 D C 1.571 177.884 176.300 0.022 0.000 0.995 286 D CA 1.350 55.390 54.000 0.067 0.000 0.928 286 D CB -0.681 40.160 40.800 0.069 0.000 0.887 286 D HN 0.340 nan 8.370 nan 0.000 0.529 287 T N -3.802 110.694 114.554 -0.097 0.000 3.040 287 T HA 0.101 4.451 4.350 -0.000 0.000 0.250 287 T C 1.002 175.316 174.700 -0.643 0.000 1.058 287 T CA -0.312 61.612 62.100 -0.293 0.000 0.988 287 T CB -0.354 68.395 68.868 -0.198 0.000 0.993 287 T HN 0.010 nan 8.240 nan 0.000 0.519 288 F N 2.708 122.375 119.950 -0.472 0.000 2.837 288 F HA 0.294 4.821 4.527 -0.000 0.000 0.298 288 F C 1.702 177.310 175.800 -0.319 0.000 1.161 288 F CA -1.087 56.675 58.000 -0.398 0.000 1.353 288 F CB 0.022 38.864 39.000 -0.263 0.000 0.951 288 F HN 0.189 nan 8.300 nan 0.000 0.508 289 H N -1.001 118.121 119.070 0.088 0.000 2.337 289 H HA -0.234 4.322 4.556 -0.000 0.000 0.288 289 H C 1.894 177.266 175.328 0.074 0.000 1.117 289 H CA 1.088 57.170 56.048 0.057 0.000 1.205 289 H CB -1.324 28.447 29.762 0.015 0.000 1.353 289 H HN 0.331 nan 8.280 nan 0.000 0.480 290 G N 2.363 111.260 108.800 0.161 0.000 3.090 290 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.259 290 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.259 290 G C 0.746 175.746 174.900 0.167 0.000 0.797 290 G CA -0.170 45.012 45.100 0.137 0.000 2.032 290 G HN 0.195 nan 8.290 nan 0.000 0.614 291 E N 1.497 121.758 120.200 0.101 0.000 2.360 291 E HA -0.303 4.047 4.350 -0.000 0.000 0.251 291 E C 1.313 177.831 176.600 -0.137 0.000 1.042 291 E CA 1.445 57.838 56.400 -0.011 0.000 1.063 291 E CB -0.594 29.094 29.700 -0.020 0.000 0.970 291 E HN 0.634 nan 8.360 nan 0.000 0.513 292 N N 2.423 121.081 118.700 -0.069 0.000 2.411 292 N HA -0.037 4.703 4.740 -0.000 0.000 0.282 292 N C -1.962 173.510 175.510 -0.064 0.000 1.322 292 N CA -0.541 52.458 53.050 -0.085 0.000 0.943 292 N CB 0.764 39.251 38.487 0.000 0.000 1.266 292 N HN -0.131 nan 8.380 nan 0.000 0.486 293 P HA -0.073 nan 4.420 nan 0.000 0.216 293 P C 0.626 178.000 177.300 0.123 0.000 1.157 293 P CA 1.966 65.025 63.100 -0.069 0.000 0.880 293 P CB -0.059 31.230 31.700 -0.686 0.000 0.791 294 G N -1.228 107.619 108.800 0.078 0.000 2.132 294 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.234 294 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.234 294 G C 0.094 175.046 174.900 0.087 0.000 0.989 294 G CA 0.190 45.339 45.100 0.082 0.000 0.676 294 G HN 0.542 nan 8.290 nan 0.000 0.522 295 I N -4.182 116.452 120.570 0.108 0.000 2.841 295 I HA 0.593 4.763 4.170 -0.000 0.000 0.298 295 I C -2.781 173.360 176.117 0.039 0.000 1.304 295 I CA -3.074 58.279 61.300 0.088 0.000 1.019 295 I CB 1.700 39.761 38.000 0.101 0.000 1.282 295 I HN -0.159 nan 8.210 nan 0.000 0.432 296 P HA 0.022 nan 4.420 nan 0.000 0.253 296 P C -1.585 175.247 177.300 -0.781 0.000 1.159 296 P CA 0.909 63.658 63.100 -0.585 0.000 0.779 296 P CB -0.395 30.875 31.700 -0.718 0.000 0.745 297 Y N 0.584 120.465 120.300 -0.699 0.000 2.625 297 Y HA 0.747 5.297 4.550 -0.000 0.000 0.338 297 Y C -1.364 174.438 175.900 -0.163 0.000 1.123 297 Y CA -1.483 56.392 58.100 -0.375 0.000 1.046 297 Y CB 1.487 39.803 38.460 -0.240 0.000 1.299 297 Y HN 0.026 nan 8.280 nan 0.000 0.464 298 D N 1.373 121.856 120.400 0.139 0.000 2.649 298 D HA 0.265 4.905 4.640 -0.000 0.000 0.249 298 D C -1.216 175.216 176.300 0.220 0.000 1.112 298 D CA -0.629 53.422 54.000 0.086 0.000 0.850 298 D CB 2.066 43.028 40.800 0.270 0.000 1.399 298 D HN 0.640 nan 8.370 nan 0.000 0.503 299 E N 0.972 121.246 120.200 0.123 0.000 2.413 299 E HA 0.313 4.663 4.350 -0.000 0.000 0.263 299 E C -0.337 176.322 176.600 0.099 0.000 1.015 299 E CA -0.050 56.439 56.400 0.149 0.000 0.916 299 E CB 1.176 30.933 29.700 0.096 0.000 0.947 299 E HN 0.344 nan 8.360 nan 0.000 0.440 300 L N 0.304 121.582 121.223 0.091 0.000 2.393 300 L HA 0.634 4.974 4.340 -0.000 0.000 0.260 300 L C -1.129 175.773 176.870 0.054 0.000 1.002 300 L CA -0.799 54.079 54.840 0.063 0.000 0.818 300 L CB 1.782 43.889 42.059 0.081 0.000 1.369 300 L HN 0.540 nan 8.230 nan 0.000 0.412 301 A N 4.461 127.307 122.820 0.044 0.000 2.545 301 A HA 0.315 4.635 4.320 -0.000 0.000 0.297 301 A C -0.314 177.306 177.584 0.061 0.000 1.340 301 A CA -0.193 51.870 52.037 0.043 0.000 1.016 301 A CB -0.639 18.381 19.000 0.033 0.000 1.122 301 A HN 0.732 nan 8.150 nan 0.000 0.537 302 L N 2.347 123.609 121.223 0.064 0.000 2.397 302 L HA 0.221 4.561 4.340 -0.000 0.000 0.271 302 L C 1.566 178.479 176.870 0.071 0.000 1.148 302 L CA -0.332 54.558 54.840 0.083 0.000 0.825 302 L CB 0.742 42.844 42.059 0.071 0.000 1.117 302 L HN 0.859 nan 8.230 nan 0.000 0.456 303 K N 3.603 124.052 120.400 0.081 0.000 2.015 303 K HA -0.265 4.055 4.320 -0.000 0.000 0.216 303 K C 1.243 177.871 176.600 0.046 0.000 1.052 303 K CA 2.318 58.639 56.287 0.057 0.000 0.937 303 K CB -0.529 32.002 32.500 0.052 0.000 0.719 303 K HN 0.858 nan 8.250 nan 0.000 0.446 304 N N 0.013 118.743 118.700 0.049 0.000 2.780 304 N HA 0.111 4.851 4.740 -0.000 0.000 0.250 304 N C 1.215 176.745 175.510 0.034 0.000 1.409 304 N CA 1.066 54.140 53.050 0.039 0.000 0.965 304 N CB -1.320 37.191 38.487 0.040 0.000 1.314 304 N HN 0.625 nan 8.380 nan 0.000 0.526 305 G N -1.057 107.763 108.800 0.033 0.000 2.746 305 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.236 305 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.236 305 G C 1.019 175.936 174.900 0.029 0.000 1.172 305 G CA 0.879 45.996 45.100 0.028 0.000 0.736 305 G HN 1.005 nan 8.290 nan 0.000 0.519 306 S N 0.419 116.137 115.700 0.031 0.000 2.589 306 S HA 0.342 4.812 4.470 -0.000 0.000 0.256 306 S C 0.539 175.158 174.600 0.030 0.000 1.383 306 S CA 0.428 58.645 58.200 0.028 0.000 0.983 306 S CB 0.743 63.960 63.200 0.028 0.000 0.908 306 S HN 0.524 nan 8.310 nan 0.000 0.572 307 K N 1.220 121.634 120.400 0.023 0.000 2.299 307 K HA 0.375 4.695 4.320 -0.000 0.000 0.268 307 K C 0.559 177.170 176.600 0.017 0.000 1.075 307 K CA -0.390 55.912 56.287 0.025 0.000 0.936 307 K CB 0.393 32.905 32.500 0.019 0.000 1.228 307 K HN 0.696 nan 8.250 nan 0.000 0.454 308 G N 2.315 111.134 108.800 0.031 0.000 2.494 308 G HA2 0.373 4.333 3.960 -0.000 0.000 0.270 308 G HA3 0.373 4.333 3.960 -0.000 0.000 0.270 308 G C -0.686 174.221 174.900 0.012 0.000 1.423 308 G CA -0.470 44.639 45.100 0.016 0.000 1.055 308 G HN 0.417 nan 8.290 nan 0.000 0.536 309 M N -0.750 118.848 119.600 -0.003 0.000 2.327 309 M HA 0.364 4.844 4.480 -0.000 0.000 0.298 309 M C -1.440 174.921 176.300 0.101 0.000 1.065 309 M CA -0.383 54.929 55.300 0.021 0.000 0.916 309 M CB 2.507 34.973 32.600 -0.222 0.000 1.630 309 M HN 0.348 nan 8.290 nan 0.000 0.442 310 F N 4.845 124.826 119.950 0.052 0.000 2.309 310 F HA 0.615 5.142 4.527 -0.000 0.000 0.366 310 F C -0.829 175.051 175.800 0.133 0.000 1.104 310 F CA -0.908 57.115 58.000 0.038 0.000 1.179 310 F CB 0.368 39.408 39.000 0.066 0.000 1.437 310 F HN 0.278 nan 8.300 nan 0.000 0.528 311 V N 7.034 126.815 119.914 -0.223 0.000 2.455 311 V HA 0.076 4.196 4.120 -0.000 0.000 0.273 311 V C 0.343 176.274 176.094 -0.272 0.000 1.045 311 V CA -0.663 61.552 62.300 -0.141 0.000 0.976 311 V CB -0.263 31.519 31.823 -0.069 0.000 0.993 311 V HN 0.567 nan 8.190 nan 0.000 0.475 312 Y N 4.139 124.169 120.300 -0.451 0.000 2.607 312 Y HA 0.085 4.635 4.550 -0.000 0.000 0.348 312 Y C 1.244 176.962 175.900 -0.303 0.000 1.261 312 Y CA -0.410 57.357 58.100 -0.555 0.000 1.480 312 Y CB 0.581 38.467 38.460 -0.956 0.000 1.358 312 Y HN 0.513 nan 8.280 nan 0.000 0.630 313 L N -0.579 120.615 121.223 -0.049 0.000 2.718 313 L HA 0.207 4.547 4.340 -0.000 0.000 0.247 313 L C -0.298 176.696 176.870 0.207 0.000 1.028 313 L CA 0.090 54.981 54.840 0.084 0.000 1.031 313 L CB 0.849 42.904 42.059 -0.006 0.000 1.910 313 L HN 0.584 nan 8.230 nan 0.000 0.526 314 Q N 0.300 120.182 119.800 0.137 0.000 2.534 314 Q HA 0.443 4.783 4.340 -0.000 0.000 0.290 314 Q C -1.792 174.281 176.000 0.121 0.000 0.991 314 Q CA -0.563 55.347 55.803 0.178 0.000 0.783 314 Q CB 3.116 31.894 28.738 0.067 0.000 1.470 314 Q HN 0.093 nan 8.270 nan 0.000 0.406 315 E N 2.395 122.684 120.200 0.148 0.000 2.378 315 E HA 0.471 4.821 4.350 -0.000 0.000 0.283 315 E C -1.806 174.835 176.600 0.067 0.000 0.979 315 E CA -0.423 56.035 56.400 0.096 0.000 0.795 315 E CB 1.684 31.491 29.700 0.178 0.000 1.221 315 E HN 0.634 nan 8.360 nan 0.000 0.428 316 M N 3.149 122.769 119.600 0.032 0.000 2.572 316 M HA 0.496 4.976 4.480 -0.000 0.000 0.299 316 M C -0.609 175.706 176.300 0.025 0.000 1.205 316 M CA -0.878 54.450 55.300 0.047 0.000 0.876 316 M CB 2.489 35.138 32.600 0.081 0.000 1.728 316 M HN 0.558 nan 8.290 nan 0.000 0.458 317 K N -0.062 120.289 120.400 -0.081 0.000 2.349 317 K HA 0.826 5.146 4.320 -0.000 0.000 0.243 317 K C -1.196 175.153 176.600 -0.418 0.000 1.058 317 K CA -0.753 55.308 56.287 -0.378 0.000 0.871 317 K CB 1.964 33.992 32.500 -0.788 0.000 1.337 317 K HN 0.538 nan 8.250 nan 0.000 0.469 318 T N 1.747 115.949 114.554 -0.586 0.000 2.932 318 T HA 0.446 4.796 4.350 -0.000 0.000 0.289 318 T C -2.628 171.799 174.700 -0.455 0.000 1.039 318 T CA -1.505 60.138 62.100 -0.761 0.000 1.024 318 T CB 1.738 70.052 68.868 -0.922 0.000 1.090 318 T HN 0.447 nan 8.240 nan 0.000 0.496 319 P HA 0.258 nan 4.420 nan 0.000 0.272 319 P C -2.561 174.641 177.300 -0.163 0.000 1.240 319 P CA -1.246 61.731 63.100 -0.205 0.000 0.791 319 P CB -0.449 31.183 31.700 -0.112 0.000 0.978 320 P HA 0.010 nan 4.420 nan 0.000 0.259 320 P C -0.509 176.778 177.300 -0.021 0.000 1.163 320 P CA 1.123 64.201 63.100 -0.037 0.000 0.760 320 P CB -0.306 31.393 31.700 -0.002 0.000 0.762 321 L N 2.586 123.777 121.223 -0.053 0.000 2.330 321 L HA 0.908 5.248 4.340 -0.000 0.000 0.271 321 L C 0.211 177.102 176.870 0.036 0.000 1.013 321 L CA -1.075 53.754 54.840 -0.019 0.000 0.816 321 L CB 1.043 42.997 42.059 -0.175 0.000 1.287 321 L HN 0.476 nan 8.230 nan 0.000 0.435 322 I N 1.429 122.047 120.570 0.079 0.000 2.647 322 I HA 0.872 5.042 4.170 -0.000 0.000 0.295 322 I C -0.445 175.679 176.117 0.012 0.000 1.078 322 I CA -0.917 60.406 61.300 0.037 0.000 1.048 322 I CB 1.151 39.159 38.000 0.014 0.000 1.239 322 I HN 0.918 nan 8.210 nan 0.000 0.421 323 I N 0.000 120.563 120.570 -0.012 0.000 2.984 323 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 323 I CA 0.000 61.263 61.300 -0.061 0.000 1.566 323 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 323 I HN 0.000 nan 8.210 nan 0.000 0.494