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 2xla_1_B DATA FIRST_RESID 64 DATA SEQUENCE IHTFDDIPMP KLADPLLIYT PANEIFDIAS cSAKDIGFAI AHAQIPPGGG DATA SEQUENCE PMPHIHYFIN EWFWTPEGGI ELFHSTKQYP NMDELPVVGG AGRGDLYSIQ DATA SEQUENCE SEPKQLIYSP NHYMHGFVNP TDKTLPIVFV WMRNEVAPDF PYHDGGMREY DATA SEQUENCE FQAVGPRITD LNNLPELTNA QRAAFASEAP KYGINQSSYF MEYVNTISDK DATA SEQUENCE LPAQIAKLKN DKDLERMVEV IEAFNRGDKS VTcS 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 64 I HA 0.000 nan 4.170 nan 0.000 0.288 64 I C 0.000 176.178 176.117 0.102 0.000 1.063 64 I CA 0.000 61.336 61.300 0.060 0.000 1.566 64 I CB 0.000 38.018 38.000 0.030 0.000 1.214 65 H N 5.108 124.202 119.070 0.039 0.000 2.742 65 H HA 0.599 5.155 4.556 -0.000 0.000 0.302 65 H C 0.042 175.439 175.328 0.115 0.000 1.069 65 H CA 0.496 56.585 56.048 0.069 0.000 1.446 65 H CB 0.855 30.657 29.762 0.067 0.000 1.462 65 H HN 0.706 nan 8.280 nan 0.000 0.499 66 T N 1.528 115.929 114.554 -0.254 0.000 2.910 66 T HA 0.545 4.895 4.350 -0.000 0.000 0.287 66 T C -1.006 173.663 174.700 -0.052 0.000 1.050 66 T CA -0.871 61.198 62.100 -0.053 0.000 1.011 66 T CB 1.488 70.365 68.868 0.015 0.000 1.195 66 T HN 0.360 nan 8.240 nan 0.000 0.540 67 F N 0.044 119.990 119.950 -0.007 0.000 2.596 67 F HA 0.438 4.965 4.527 -0.000 0.000 0.311 67 F C 0.510 176.298 175.800 -0.020 0.000 1.116 67 F CA -1.121 56.796 58.000 -0.138 0.000 0.957 67 F CB 2.410 41.203 39.000 -0.344 0.000 1.250 67 F HN 0.800 nan 8.300 nan 0.000 0.444 68 D N 1.430 121.527 120.400 -0.506 0.000 2.149 68 D HA -0.016 4.624 4.640 -0.000 0.000 0.201 68 D C -0.555 175.690 176.300 -0.092 0.000 0.972 68 D CA 1.538 55.407 54.000 -0.217 0.000 0.835 68 D CB 0.284 40.898 40.800 -0.309 0.000 0.966 68 D HN 0.509 nan 8.370 nan 0.000 0.476 69 D N -1.485 118.671 120.400 -0.407 0.000 2.836 69 D HA 0.252 4.892 4.640 -0.000 0.000 0.215 69 D C -1.589 174.385 176.300 -0.544 0.000 1.255 69 D CA -0.479 53.271 54.000 -0.417 0.000 0.822 69 D CB 1.103 41.831 40.800 -0.121 0.000 1.656 69 D HN -0.034 nan 8.370 nan 0.000 0.511 70 I N 4.267 124.383 120.570 -0.757 0.000 2.437 70 I HA 0.348 4.518 4.170 -0.000 0.000 0.279 70 I C -2.134 173.999 176.117 0.026 0.000 1.028 70 I CA -1.827 59.251 61.300 -0.371 0.000 1.142 70 I CB 1.590 39.291 38.000 -0.498 0.000 1.266 70 I HN 0.139 nan 8.210 nan 0.000 0.461 71 P HA 0.174 nan 4.420 nan 0.000 0.274 71 P C -0.725 176.602 177.300 0.045 0.000 1.246 71 P CA -0.550 62.606 63.100 0.094 0.000 0.795 71 P CB 0.972 32.693 31.700 0.034 0.000 1.006 72 M N 2.508 121.993 119.600 -0.193 0.000 2.238 72 M HA 0.431 4.911 4.480 -0.000 0.000 0.350 72 M C -2.503 173.751 176.300 -0.076 0.000 1.138 72 M CA -2.944 52.158 55.300 -0.330 0.000 1.040 72 M CB 1.073 33.221 32.600 -0.753 0.000 1.639 72 M HN 0.076 nan 8.290 nan 0.000 0.451 73 P HA 0.070 nan 4.420 nan 0.000 0.271 73 P C -1.287 176.080 177.300 0.112 0.000 1.226 73 P CA -0.126 63.032 63.100 0.098 0.000 0.765 73 P CB 0.271 31.912 31.700 -0.099 0.000 0.835 74 K N 5.689 126.234 120.400 0.241 0.000 2.250 74 K HA 0.277 4.597 4.320 -0.000 0.000 0.280 74 K C -0.012 176.749 176.600 0.268 0.000 1.098 74 K CA -0.509 55.878 56.287 0.167 0.000 0.916 74 K CB -1.116 31.443 32.500 0.098 0.000 1.209 74 K HN 0.415 nan 8.250 nan 0.000 0.461 75 L N 3.296 124.625 121.223 0.176 0.000 2.418 75 L HA 0.395 4.735 4.340 -0.000 0.000 0.265 75 L C 2.007 178.953 176.870 0.126 0.000 1.143 75 L CA -0.149 54.799 54.840 0.180 0.000 0.809 75 L CB 1.028 43.138 42.059 0.084 0.000 1.124 75 L HN 0.764 nan 8.230 nan 0.000 0.456 76 A N 1.335 124.230 122.820 0.126 0.000 1.908 76 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 76 A C 0.824 178.447 177.584 0.064 0.000 1.181 76 A CA 1.624 53.710 52.037 0.081 0.000 0.627 76 A CB -0.315 18.731 19.000 0.077 0.000 0.818 76 A HN 0.805 nan 8.150 nan 0.000 0.445 77 D N -0.509 119.931 120.400 0.067 0.000 2.432 77 D HA 0.454 5.094 4.640 -0.000 0.000 0.265 77 D C -2.880 173.449 176.300 0.050 0.000 1.160 77 D CA -2.190 51.842 54.000 0.054 0.000 0.911 77 D CB 0.701 41.533 40.800 0.054 0.000 1.052 77 D HN 0.031 nan 8.370 nan 0.000 0.508 78 P HA 0.099 nan 4.420 nan 0.000 0.267 78 P C -0.741 176.582 177.300 0.040 0.000 1.200 78 P CA -0.567 62.558 63.100 0.041 0.000 0.772 78 P CB 0.557 32.282 31.700 0.042 0.000 0.855 79 L N 4.489 125.733 121.223 0.034 0.000 2.259 79 L HA 0.308 4.648 4.340 -0.000 0.000 0.288 79 L C -1.056 175.858 176.870 0.073 0.000 1.051 79 L CA 0.068 54.932 54.840 0.040 0.000 0.824 79 L CB -0.481 41.585 42.059 0.012 0.000 1.206 79 L HN 0.195 nan 8.230 nan 0.000 0.429 80 L N 6.659 127.930 121.223 0.080 0.000 2.287 80 L HA 0.573 4.912 4.340 -0.000 0.000 0.287 80 L C -0.491 176.446 176.870 0.112 0.000 1.022 80 L CA -0.389 54.517 54.840 0.109 0.000 0.814 80 L CB 1.454 43.566 42.059 0.088 0.000 1.217 80 L HN 0.513 nan 8.230 nan 0.000 0.420 81 I N 2.568 123.228 120.570 0.151 0.000 2.647 81 I HA 0.279 4.449 4.170 -0.000 0.000 0.295 81 I C -1.290 174.903 176.117 0.127 0.000 1.078 81 I CA -0.778 60.587 61.300 0.109 0.000 1.048 81 I CB 2.824 40.867 38.000 0.072 0.000 1.239 81 I HN 0.409 nan 8.210 nan 0.000 0.421 82 Y N 5.693 125.956 120.300 -0.062 0.000 2.434 82 Y HA 0.339 4.889 4.550 -0.000 0.000 0.341 82 Y C 0.519 176.305 175.900 -0.190 0.000 0.965 82 Y CA -1.148 56.890 58.100 -0.103 0.000 1.205 82 Y CB 0.797 39.221 38.460 -0.060 0.000 1.121 82 Y HN 0.627 nan 8.280 nan 0.000 0.507 83 T N 4.130 118.355 114.554 -0.548 0.000 2.898 83 T HA 0.235 4.585 4.350 -0.000 0.000 0.301 83 T C -1.975 172.245 174.700 -0.798 0.000 1.049 83 T CA -1.726 59.999 62.100 -0.625 0.000 1.095 83 T CB 1.457 69.900 68.868 -0.708 0.000 0.976 83 T HN 0.463 nan 8.240 nan 0.000 0.539 84 P HA 0.106 nan 4.420 nan 0.000 0.228 84 P C 0.860 177.658 177.300 -0.836 0.000 1.151 84 P CA 0.621 63.270 63.100 -0.751 0.000 0.770 84 P CB -0.159 31.140 31.700 -0.668 0.000 0.786 85 A N -0.780 121.448 122.820 -0.987 0.000 2.337 85 A HA 0.126 4.446 4.320 -0.000 0.000 0.227 85 A C 0.234 177.593 177.584 -0.375 0.000 1.259 85 A CA -0.108 51.569 52.037 -0.600 0.000 0.870 85 A CB -1.337 17.382 19.000 -0.468 0.000 0.927 85 A HN 0.159 nan 8.150 nan 0.000 0.497 86 N N 0.055 118.450 118.700 -0.509 0.000 2.771 86 N HA -0.144 4.596 4.740 -0.000 0.000 0.249 86 N C -1.091 174.383 175.510 -0.061 0.000 1.069 86 N CA 1.057 53.906 53.050 -0.335 0.000 0.688 86 N CB -1.092 37.344 38.487 -0.086 0.000 0.928 86 N HN 0.782 nan 8.380 nan 0.000 0.551 87 E N 0.236 120.349 120.200 -0.144 0.000 2.272 87 E HA 0.517 4.867 4.350 -0.000 0.000 0.269 87 E C -0.457 176.265 176.600 0.205 0.000 0.877 87 E CA -0.773 55.707 56.400 0.134 0.000 0.755 87 E CB 1.988 31.786 29.700 0.163 0.000 1.192 87 E HN 0.159 nan 8.360 nan 0.000 0.422 88 I N 3.170 123.973 120.570 0.389 0.000 2.291 88 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 88 I C -0.830 175.595 176.117 0.513 0.000 1.050 88 I CA -0.447 61.083 61.300 0.382 0.000 1.245 88 I CB 0.116 38.273 38.000 0.261 0.000 1.405 88 I HN 0.284 nan 8.210 nan 0.000 0.478 89 F N 4.128 124.167 119.950 0.149 0.000 2.420 89 F HA 0.321 4.848 4.527 -0.000 0.000 0.342 89 F C 0.383 176.249 175.800 0.109 0.000 1.113 89 F CA -1.253 56.821 58.000 0.122 0.000 1.059 89 F CB 1.171 40.178 39.000 0.012 0.000 1.128 89 F HN 0.352 nan 8.300 nan 0.000 0.475 90 D N 4.390 124.934 120.400 0.239 0.000 2.414 90 D HA 0.392 5.032 4.640 -0.000 0.000 0.232 90 D C -1.038 175.325 176.300 0.105 0.000 1.070 90 D CA -0.090 53.999 54.000 0.149 0.000 0.839 90 D CB 0.814 41.683 40.800 0.115 0.000 1.079 90 D HN 0.512 nan 8.370 nan 0.000 0.521 91 I N 2.156 122.783 120.570 0.096 0.000 2.785 91 I HA 0.805 4.975 4.170 -0.000 0.000 0.302 91 I C -1.481 174.648 176.117 0.020 0.000 1.069 91 I CA -0.595 60.755 61.300 0.084 0.000 1.045 91 I CB 1.776 39.859 38.000 0.138 0.000 1.236 91 I HN 0.512 nan 8.210 nan 0.000 0.429 92 A N 3.895 126.716 122.820 0.001 0.000 2.606 92 A HA 0.791 5.110 4.320 -0.000 0.000 0.293 92 A C -1.437 176.070 177.584 -0.128 0.000 1.082 92 A CA -0.498 51.477 52.037 -0.104 0.000 0.685 92 A CB 1.813 20.735 19.000 -0.130 0.000 1.284 92 A HN 0.551 nan 8.150 nan 0.000 0.408 93 S N -0.417 115.141 115.700 -0.237 0.000 2.472 93 S HA 0.666 5.136 4.470 -0.000 0.000 0.303 93 S C -0.686 173.709 174.600 -0.343 0.000 1.099 93 S CA -0.374 57.681 58.200 -0.242 0.000 1.077 93 S CB 0.963 64.049 63.200 -0.190 0.000 1.031 93 S HN 0.849 nan 8.310 nan 0.000 0.487 94 c N 2.395 120.630 118.600 -0.608 0.000 2.712 94 c HA 0.952 5.522 4.570 -0.000 0.000 0.308 94 c C 0.032 173.802 174.090 -0.533 0.000 1.201 94 c CA -0.820 55.105 56.329 -0.672 0.000 1.554 94 c CB 1.252 43.178 42.510 -0.975 0.000 2.117 94 c HN 0.980 nan 8.230 nan 0.000 0.480 95 S N 0.768 116.347 115.700 -0.202 0.000 2.570 95 S HA 0.957 5.427 4.470 -0.000 0.000 0.270 95 S C -0.917 173.710 174.600 0.045 0.000 1.149 95 S CA -0.285 57.900 58.200 -0.026 0.000 0.837 95 S CB 1.711 64.957 63.200 0.077 0.000 1.124 95 S HN 1.641 nan 8.310 nan 0.000 0.465 96 A N 1.011 123.881 122.820 0.085 0.000 2.552 96 A HA 0.781 5.100 4.320 -0.000 0.000 0.288 96 A C 0.700 178.321 177.584 0.062 0.000 1.193 96 A CA -0.699 51.387 52.037 0.081 0.000 0.713 96 A CB 0.365 19.432 19.000 0.111 0.000 1.305 96 A HN 0.820 nan 8.150 nan 0.000 0.424 97 K N 0.648 121.077 120.400 0.049 0.000 2.113 97 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 97 K C 0.957 177.582 176.600 0.042 0.000 1.047 97 K CA 2.200 58.506 56.287 0.032 0.000 0.928 97 K CB -0.547 31.970 32.500 0.028 0.000 0.716 97 K HN 0.854 nan 8.250 nan 0.000 0.446 98 D N -1.566 118.871 120.400 0.061 0.000 2.398 98 D HA 0.214 4.854 4.640 -0.000 0.000 0.210 98 D C 0.433 176.789 176.300 0.094 0.000 1.094 98 D CA -0.109 53.931 54.000 0.066 0.000 0.839 98 D CB 0.205 41.039 40.800 0.056 0.000 0.963 98 D HN 0.377 nan 8.370 nan 0.000 0.506 99 I N -0.639 120.006 120.570 0.124 0.000 2.882 99 I HA 0.530 4.700 4.170 -0.000 0.000 0.298 99 I C -1.733 174.524 176.117 0.233 0.000 1.462 99 I CA -0.598 60.815 61.300 0.188 0.000 1.000 99 I CB 2.244 40.363 38.000 0.198 0.000 1.340 99 I HN -0.021 nan 8.210 nan 0.000 0.462 100 G N 4.871 113.849 108.800 0.297 0.000 2.706 100 G HA2 0.766 4.726 3.960 -0.000 0.000 0.297 100 G HA3 0.766 4.726 3.960 -0.000 0.000 0.297 100 G C -1.759 173.376 174.900 0.392 0.000 1.403 100 G CA -0.497 44.757 45.100 0.256 0.000 0.954 100 G HN 0.760 nan 8.290 nan 0.000 0.500 101 F N -0.689 119.345 119.950 0.140 0.000 2.741 101 F HA 0.877 5.404 4.527 -0.000 0.000 0.311 101 F C -0.446 175.452 175.800 0.163 0.000 1.149 101 F CA -1.592 56.504 58.000 0.160 0.000 0.930 101 F CB 1.062 40.123 39.000 0.102 0.000 1.312 101 F HN 0.897 nan 8.300 nan 0.000 0.450 102 A N 1.698 124.773 122.820 0.425 0.000 2.354 102 A HA 0.908 5.228 4.320 -0.000 0.000 0.321 102 A C -1.488 176.451 177.584 0.591 0.000 1.125 102 A CA -0.942 51.330 52.037 0.391 0.000 0.799 102 A CB 1.564 20.799 19.000 0.393 0.000 1.293 102 A HN 1.266 nan 8.150 nan 0.000 0.452 103 I N 0.111 120.933 120.570 0.420 0.000 2.656 103 I HA 0.721 4.891 4.170 -0.000 0.000 0.292 103 I C -0.692 175.566 176.117 0.234 0.000 1.144 103 I CA -0.588 60.872 61.300 0.266 0.000 1.038 103 I CB 1.970 40.109 38.000 0.231 0.000 1.244 103 I HN 0.874 nan 8.210 nan 0.000 0.420 104 A N 5.117 128.003 122.820 0.109 0.000 2.374 104 A HA 0.682 5.002 4.320 -0.000 0.000 0.305 104 A C -1.722 175.904 177.584 0.069 0.000 1.053 104 A CA -0.440 51.618 52.037 0.035 0.000 0.726 104 A CB 0.823 19.639 19.000 -0.308 0.000 1.229 104 A HN 0.787 nan 8.150 nan 0.000 0.431 105 H N 0.993 120.030 119.070 -0.056 0.000 2.604 105 H HA 0.659 5.215 4.556 -0.000 0.000 0.306 105 H C 0.310 175.640 175.328 0.003 0.000 1.075 105 H CA 0.707 56.738 56.048 -0.029 0.000 1.357 105 H CB 1.444 31.219 29.762 0.022 0.000 1.426 105 H HN 0.902 nan 8.280 nan 0.000 0.470 106 A N 3.460 126.314 122.820 0.058 0.000 2.413 106 A HA 0.611 4.931 4.320 -0.000 0.000 0.307 106 A C -0.831 176.847 177.584 0.158 0.000 1.087 106 A CA -0.868 51.292 52.037 0.206 0.000 0.750 106 A CB 1.407 20.651 19.000 0.407 0.000 1.296 106 A HN 0.745 nan 8.150 nan 0.000 0.423 107 Q N 1.034 120.973 119.800 0.232 0.000 2.333 107 Q HA 0.528 4.868 4.340 -0.000 0.000 0.267 107 Q C -1.174 174.969 176.000 0.238 0.000 1.012 107 Q CA -0.557 55.347 55.803 0.170 0.000 0.824 107 Q CB 2.355 31.171 28.738 0.131 0.000 1.290 107 Q HN 0.580 nan 8.270 nan 0.000 0.449 108 I N 3.944 124.636 120.570 0.204 0.000 2.359 108 I HA 0.345 4.514 4.170 -0.000 0.000 0.284 108 I C -2.364 173.859 176.117 0.178 0.000 1.018 108 I CA -2.687 58.767 61.300 0.256 0.000 1.173 108 I CB 0.550 38.750 38.000 0.333 0.000 1.326 108 I HN 0.286 nan 8.210 nan 0.000 0.462 109 P HA 0.214 nan 4.420 nan 0.000 0.272 109 P C -2.522 174.845 177.300 0.110 0.000 1.240 109 P CA -1.288 61.884 63.100 0.120 0.000 0.791 109 P CB -0.309 31.464 31.700 0.122 0.000 0.978 110 P HA -0.017 nan 4.420 nan 0.000 0.261 110 P C 1.001 178.344 177.300 0.071 0.000 1.173 110 P CA 1.771 64.912 63.100 0.068 0.000 0.760 110 P CB -0.252 31.475 31.700 0.046 0.000 0.783 111 G N 1.936 110.780 108.800 0.074 0.000 2.179 111 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.260 111 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.260 111 G C 0.629 175.571 174.900 0.070 0.000 0.977 111 G CA -0.130 45.007 45.100 0.062 0.000 0.641 111 G HN 0.890 nan 8.290 nan 0.000 0.533 112 G N -0.472 108.391 108.800 0.106 0.000 2.539 112 G HA2 0.788 4.748 3.960 -0.000 0.000 0.258 112 G HA3 0.788 4.748 3.960 -0.000 0.000 0.258 112 G C 0.512 175.469 174.900 0.095 0.000 1.202 112 G CA 0.703 45.865 45.100 0.102 0.000 0.851 112 G HN 1.901 nan 8.290 nan 0.000 0.556 113 G N 0.577 109.350 108.800 -0.044 0.000 2.348 113 G HA2 0.318 4.278 3.960 -0.000 0.000 0.606 113 G HA3 0.318 4.278 3.960 -0.000 0.000 0.606 113 G C -3.249 171.478 174.900 -0.288 0.000 1.466 113 G CA -0.555 44.287 45.100 -0.430 0.000 0.950 113 G HN 0.673 nan 8.290 nan 0.000 0.657 114 P HA 0.392 nan 4.420 nan 0.000 0.275 114 P C 0.249 177.654 177.300 0.175 0.000 1.228 114 P CA -0.394 62.768 63.100 0.102 0.000 0.786 114 P CB 0.713 32.620 31.700 0.345 0.000 0.927 115 M N 2.441 122.160 119.600 0.198 0.000 2.240 115 M HA 0.196 4.676 4.480 -0.000 0.000 0.317 115 M C -1.992 174.379 176.300 0.119 0.000 1.087 115 M CA -2.114 53.258 55.300 0.121 0.000 1.176 115 M CB -1.322 31.279 32.600 0.002 0.000 1.439 115 M HN 0.178 nan 8.290 nan 0.000 0.452 116 P HA -0.013 nan 4.420 nan 0.000 0.263 116 P C -0.807 176.489 177.300 -0.006 0.000 1.175 116 P CA 0.833 63.867 63.100 -0.109 0.000 0.761 116 P CB 0.239 31.745 31.700 -0.323 0.000 0.794 117 H N 1.322 120.372 119.070 -0.034 0.000 2.960 117 H HA 0.644 5.200 4.556 -0.000 0.000 0.323 117 H C -1.377 173.790 175.328 -0.268 0.000 1.326 117 H CA -1.020 54.975 56.048 -0.089 0.000 1.124 117 H CB 0.859 30.520 29.762 -0.168 0.000 1.853 117 H HN 0.154 nan 8.280 nan 0.000 0.536 118 I N 1.637 122.074 120.570 -0.222 0.000 2.569 118 I HA 0.224 4.394 4.170 -0.000 0.000 0.290 118 I C -0.540 175.315 176.117 -0.437 0.000 1.088 118 I CA -0.606 60.472 61.300 -0.370 0.000 1.047 118 I CB 2.326 40.142 38.000 -0.307 0.000 1.237 118 I HN 0.445 nan 8.210 nan 0.000 0.421 119 H N 5.098 123.969 119.070 -0.332 0.000 2.479 119 H HA 0.291 4.847 4.556 -0.000 0.000 0.335 119 H C -0.733 174.245 175.328 -0.584 0.000 1.142 119 H CA -0.143 55.735 56.048 -0.283 0.000 1.234 119 H CB 2.040 31.771 29.762 -0.050 0.000 1.503 119 H HN 0.593 nan 8.280 nan 0.000 0.510 120 Y N -0.001 120.332 120.300 0.055 0.000 2.430 120 Y HA 0.055 4.604 4.550 -0.000 0.000 0.254 120 Y C 0.987 177.076 175.900 0.314 0.000 1.088 120 Y CA 0.009 58.176 58.100 0.113 0.000 1.267 120 Y CB 0.692 39.088 38.460 -0.107 0.000 1.204 120 Y HN 0.421 nan 8.280 nan 0.000 0.515 121 F N -0.178 119.938 119.950 0.277 0.000 2.706 121 F HA 0.363 4.890 4.527 -0.000 0.000 0.308 121 F C 0.130 176.046 175.800 0.193 0.000 1.095 121 F CA -0.982 57.160 58.000 0.238 0.000 1.244 121 F CB 0.023 39.176 39.000 0.256 0.000 1.063 121 F HN -0.160 nan 8.300 nan 0.000 0.582 122 I N -3.063 117.700 120.570 0.322 0.000 3.095 122 I HA 0.528 4.698 4.170 -0.000 0.000 0.310 122 I C -0.896 175.294 176.117 0.121 0.000 1.196 122 I CA -1.170 60.274 61.300 0.240 0.000 0.985 122 I CB 1.672 39.821 38.000 0.249 0.000 1.250 122 I HN -0.288 nan 8.210 nan 0.000 0.446 123 N N 2.120 120.906 118.700 0.142 0.000 2.405 123 N HA 0.446 5.186 4.740 -0.000 0.000 0.299 123 N C -1.331 174.192 175.510 0.021 0.000 1.075 123 N CA -0.477 52.558 53.050 -0.026 0.000 0.884 123 N CB 2.218 40.693 38.487 -0.021 0.000 1.194 123 N HN 0.802 nan 8.380 nan 0.000 0.491 124 E N 1.091 121.165 120.200 -0.210 0.000 2.238 124 E HA 0.379 4.729 4.350 -0.000 0.000 0.267 124 E C -1.120 175.328 176.600 -0.254 0.000 0.887 124 E CA -0.677 55.639 56.400 -0.141 0.000 0.769 124 E CB 1.750 31.334 29.700 -0.193 0.000 1.187 124 E HN 0.418 nan 8.360 nan 0.000 0.416 125 W N 4.349 125.460 121.300 -0.315 0.000 2.666 125 W HA 0.429 5.089 4.660 -0.000 0.000 0.334 125 W C -1.000 175.245 176.519 -0.457 0.000 1.051 125 W CA -0.767 56.457 57.345 -0.201 0.000 1.224 125 W CB 1.324 30.695 29.460 -0.150 0.000 1.405 125 W HN 0.476 nan 8.180 nan 0.000 0.513 126 F N 1.543 121.555 119.950 0.104 0.000 2.482 126 F HA 0.331 4.858 4.527 -0.000 0.000 0.331 126 F C -0.596 175.209 175.800 0.009 0.000 1.115 126 F CA -0.727 57.227 58.000 -0.077 0.000 0.955 126 F CB 1.489 40.414 39.000 -0.125 0.000 1.136 126 F HN 0.176 nan 8.300 nan 0.000 0.452 127 W N 3.646 124.847 121.300 -0.165 0.000 2.619 127 W HA 0.542 5.202 4.660 0.000 0.000 0.327 127 W C -0.927 175.456 176.519 -0.227 0.000 1.027 127 W CA -1.367 55.884 57.345 -0.157 0.000 1.233 127 W CB 1.910 31.265 29.460 -0.174 0.000 1.370 127 W HN 0.476 nan 8.180 nan 0.000 0.453 128 T N 4.448 118.659 114.554 -0.572 0.000 3.149 128 T HA 0.313 4.663 4.350 -0.000 0.000 0.373 128 T C -2.160 172.084 174.700 -0.760 0.000 1.364 128 T CA -1.956 59.794 62.100 -0.583 0.000 1.110 128 T CB 1.499 70.156 68.868 -0.351 0.000 1.127 128 T HN 0.157 nan 8.240 nan 0.000 0.576 129 P HA -0.101 nan 4.420 nan 0.000 0.216 129 P C 1.127 178.161 177.300 -0.442 0.000 1.150 129 P CA 1.111 63.693 63.100 -0.863 0.000 0.843 129 P CB 0.211 31.452 31.700 -0.766 0.000 0.787 130 E N -1.440 118.556 120.200 -0.339 0.000 2.548 130 E HA 0.227 4.577 4.350 -0.000 0.000 0.206 130 E C 1.314 177.806 176.600 -0.180 0.000 1.005 130 E CA 0.273 56.546 56.400 -0.211 0.000 0.951 130 E CB -0.052 29.553 29.700 -0.158 0.000 1.035 130 E HN 0.082 nan 8.360 nan 0.000 0.470 131 G N 1.139 109.809 108.800 -0.216 0.000 2.582 131 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.288 131 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.288 131 G C 0.997 175.811 174.900 -0.143 0.000 1.247 131 G CA 0.889 45.886 45.100 -0.170 0.000 0.972 131 G HN 0.752 nan 8.290 nan 0.000 0.557 132 G N -1.731 107.007 108.800 -0.104 0.000 2.609 132 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.235 132 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.235 132 G C 0.755 175.614 174.900 -0.069 0.000 1.177 132 G CA 0.971 46.026 45.100 -0.075 0.000 0.707 132 G HN 1.649 nan 8.290 nan 0.000 0.513 133 I N 2.271 122.781 120.570 -0.099 0.000 2.752 133 I HA 0.183 4.353 4.170 -0.000 0.000 0.289 133 I C 0.778 176.826 176.117 -0.116 0.000 1.197 133 I CA 0.273 61.519 61.300 -0.090 0.000 1.432 133 I CB 0.865 38.750 38.000 -0.191 0.000 1.359 133 I HN 0.482 nan 8.210 nan 0.000 0.571 134 E N 6.570 126.710 120.200 -0.101 0.000 2.109 134 E HA 0.443 4.793 4.350 -0.000 0.000 0.278 134 E C -1.342 175.009 176.600 -0.416 0.000 0.954 134 E CA -0.699 55.554 56.400 -0.245 0.000 0.779 134 E CB 0.912 30.467 29.700 -0.241 0.000 1.093 134 E HN 0.356 nan 8.360 nan 0.000 0.401 135 L N 4.139 125.108 121.223 -0.423 0.000 2.375 135 L HA 0.496 4.836 4.340 -0.000 0.000 0.268 135 L C -0.735 175.815 176.870 -0.533 0.000 1.058 135 L CA -0.441 54.160 54.840 -0.398 0.000 0.803 135 L CB 0.776 42.637 42.059 -0.329 0.000 1.212 135 L HN 0.483 nan 8.230 nan 0.000 0.451 136 F N 0.598 120.640 119.950 0.154 0.000 2.520 136 F HA 0.571 5.097 4.527 -0.000 0.000 0.322 136 F C -0.009 175.914 175.800 0.206 0.000 1.103 136 F CA -0.553 57.557 58.000 0.184 0.000 0.926 136 F CB 1.332 40.453 39.000 0.202 0.000 1.154 136 F HN 0.347 nan 8.300 nan 0.000 0.453 137 H N 0.573 119.836 119.070 0.321 0.000 2.974 137 H HA 0.390 4.946 4.556 -0.000 0.000 0.366 137 H C -1.024 174.512 175.328 0.345 0.000 1.155 137 H CA -0.557 55.655 56.048 0.272 0.000 1.186 137 H CB 2.514 32.367 29.762 0.153 0.000 1.799 137 H HN 0.701 nan 8.280 nan 0.000 0.541 138 S N 1.493 117.386 115.700 0.322 0.000 2.632 138 S HA 0.124 4.594 4.470 -0.000 0.000 0.271 138 S C 1.247 176.219 174.600 0.619 0.000 1.260 138 S CA 0.176 58.650 58.200 0.456 0.000 1.010 138 S CB 1.434 64.856 63.200 0.370 0.000 0.965 138 S HN 0.724 nan 8.310 nan 0.000 0.534 139 T N -1.751 113.113 114.554 0.517 0.000 3.044 139 T HA 0.180 4.530 4.350 -0.000 0.000 0.255 139 T C 0.585 175.461 174.700 0.293 0.000 1.073 139 T CA 0.108 62.443 62.100 0.391 0.000 1.125 139 T CB -0.315 68.678 68.868 0.207 0.000 0.908 139 T HN 0.690 nan 8.240 nan 0.000 0.480 140 K N 1.448 121.945 120.400 0.162 0.000 2.237 140 K HA 0.238 4.558 4.320 -0.000 0.000 0.270 140 K C -0.474 175.920 176.600 -0.344 0.000 1.015 140 K CA -0.391 55.812 56.287 -0.139 0.000 0.949 140 K CB 0.637 32.983 32.500 -0.258 0.000 0.976 140 K HN 0.301 nan 8.250 nan 0.000 0.472 141 Q N 2.017 121.485 119.800 -0.554 0.000 2.266 141 Q HA 0.262 4.602 4.340 -0.000 0.000 0.261 141 Q C -1.464 174.156 176.000 -0.633 0.000 0.985 141 Q CA -0.708 54.758 55.803 -0.562 0.000 0.873 141 Q CB 1.618 30.051 28.738 -0.510 0.000 1.306 141 Q HN 0.525 nan 8.270 nan 0.000 0.447 142 Y N 1.326 121.528 120.300 -0.163 0.000 2.787 142 Y HA 0.230 4.780 4.550 -0.000 0.000 0.352 142 Y C -1.700 174.132 175.900 -0.113 0.000 1.027 142 Y CA -1.781 56.248 58.100 -0.118 0.000 1.219 142 Y CB 1.047 39.444 38.460 -0.106 0.000 1.110 142 Y HN 0.568 nan 8.280 nan 0.000 0.614 143 P HA -0.059 nan 4.420 nan 0.000 0.241 143 P C -0.097 177.080 177.300 -0.205 0.000 1.191 143 P CA 0.736 63.584 63.100 -0.419 0.000 0.771 143 P CB 0.629 32.173 31.700 -0.261 0.000 0.929 144 N N 0.424 119.075 118.700 -0.082 0.000 2.518 144 N HA 0.190 4.930 4.740 -0.000 0.000 0.254 144 N C 0.720 176.048 175.510 -0.304 0.000 0.979 144 N CA -0.415 52.533 53.050 -0.170 0.000 0.930 144 N CB 0.847 39.262 38.487 -0.120 0.000 1.152 144 N HN -0.206 nan 8.380 nan 0.000 0.505 145 M N 1.970 121.151 119.600 -0.699 0.000 2.358 145 M HA -0.080 4.400 4.480 -0.000 0.000 0.264 145 M C -0.002 176.037 176.300 -0.435 0.000 1.064 145 M CA 1.453 56.177 55.300 -0.960 0.000 1.093 145 M CB 0.299 32.146 32.600 -1.255 0.000 1.401 145 M HN 0.375 nan 8.290 nan 0.000 0.440 146 D N 0.780 121.004 120.400 -0.294 0.000 2.347 146 D HA -0.016 4.624 4.640 -0.000 0.000 0.215 146 D C -0.134 176.078 176.300 -0.147 0.000 0.976 146 D CA 0.734 54.622 54.000 -0.186 0.000 0.884 146 D CB 0.028 40.745 40.800 -0.139 0.000 0.915 146 D HN 0.524 nan 8.370 nan 0.000 0.526 147 E N 0.913 121.024 120.200 -0.149 0.000 2.063 147 E HA 0.289 4.639 4.350 -0.000 0.000 0.265 147 E C -0.226 176.292 176.600 -0.137 0.000 0.919 147 E CA -0.338 55.996 56.400 -0.109 0.000 0.756 147 E CB 1.547 31.203 29.700 -0.072 0.000 1.120 147 E HN 0.065 nan 8.360 nan 0.000 0.414 148 L N 4.809 125.935 121.223 -0.161 0.000 2.380 148 L HA 0.193 4.532 4.340 -0.000 0.000 0.273 148 L C -1.651 175.046 176.870 -0.289 0.000 1.138 148 L CA -1.743 52.937 54.840 -0.267 0.000 0.832 148 L CB 0.289 42.233 42.059 -0.193 0.000 1.124 148 L HN 0.314 nan 8.230 nan 0.000 0.454 149 P HA 0.075 nan 4.420 nan 0.000 0.226 149 P C -0.597 176.546 177.300 -0.262 0.000 1.783 149 P CA 0.041 62.899 63.100 -0.403 0.000 0.980 149 P CB -0.146 31.094 31.700 -0.767 0.000 1.967 150 V N -0.924 118.914 119.914 -0.127 0.000 3.103 150 V HA 0.363 4.483 4.120 -0.000 0.000 0.318 150 V C 1.762 177.853 176.094 -0.005 0.000 1.114 150 V CA -0.650 61.636 62.300 -0.023 0.000 1.020 150 V CB 1.348 33.181 31.823 0.017 0.000 1.085 150 V HN -0.001 nan 8.190 nan 0.000 0.446 151 V N -1.083 118.844 119.914 0.022 0.000 2.407 151 V HA 0.034 4.154 4.120 -0.000 0.000 0.248 151 V C 2.222 178.324 176.094 0.014 0.000 1.055 151 V CA 2.349 64.662 62.300 0.021 0.000 1.049 151 V CB -1.641 30.203 31.823 0.036 0.000 0.662 151 V HN 1.178 nan 8.190 nan 0.000 0.455 152 G N -0.073 108.735 108.800 0.014 0.000 2.464 152 G HA2 0.317 4.277 3.960 -0.000 0.000 0.217 152 G HA3 0.317 4.277 3.960 -0.000 0.000 0.217 152 G C 0.911 175.809 174.900 -0.003 0.000 1.138 152 G CA 0.742 45.847 45.100 0.007 0.000 0.793 152 G HN 0.875 nan 8.290 nan 0.000 0.539 153 G N -0.293 108.501 108.800 -0.011 0.000 3.410 153 G HA2 0.431 4.391 3.960 -0.000 0.000 0.189 153 G HA3 0.431 4.391 3.960 -0.000 0.000 0.189 153 G C 1.555 176.444 174.900 -0.019 0.000 1.404 153 G CA 0.668 45.756 45.100 -0.020 0.000 0.898 153 G HN 0.339 nan 8.290 nan 0.000 0.650 154 A N -1.264 121.541 122.820 -0.025 0.000 2.019 154 A HA 0.458 4.778 4.320 -0.000 0.000 0.219 154 A C 1.428 179.016 177.584 0.006 0.000 1.164 154 A CA 2.005 54.035 52.037 -0.011 0.000 0.644 154 A CB -0.911 18.087 19.000 -0.004 0.000 0.805 154 A HN 2.405 nan 8.150 nan 0.000 0.449 155 G N -1.789 107.011 108.800 -0.001 0.000 2.592 155 G HA2 0.073 4.033 3.960 -0.000 0.000 0.685 155 G HA3 0.073 4.033 3.960 -0.000 0.000 0.685 155 G C -0.592 174.318 174.900 0.016 0.000 1.278 155 G CA -0.557 44.550 45.100 0.012 0.000 0.822 155 G HN 0.538 nan 8.290 nan 0.000 0.652 156 R N -0.246 120.258 120.500 0.007 0.000 2.637 156 R HA 0.580 4.920 4.340 -0.000 0.000 0.269 156 R C 1.028 177.348 176.300 0.032 0.000 1.089 156 R CA 0.318 56.413 56.100 -0.009 0.000 1.177 156 R CB 0.863 31.158 30.300 -0.009 0.000 1.091 156 R HN 0.875 nan 8.270 nan 0.000 0.540 157 G N 0.168 108.979 108.800 0.018 0.000 2.441 157 G HA2 0.202 4.162 3.960 -0.000 0.000 0.334 157 G HA3 0.202 4.162 3.960 -0.000 0.000 0.334 157 G C -0.996 173.919 174.900 0.026 0.000 1.161 157 G CA -0.571 44.588 45.100 0.098 0.000 0.935 157 G HN 0.442 nan 8.290 nan 0.000 0.488 158 D N 0.770 121.195 120.400 0.043 0.000 2.295 158 D HA 0.324 4.964 4.640 -0.000 0.000 0.248 158 D C 0.241 176.462 176.300 -0.131 0.000 1.154 158 D CA 0.273 54.228 54.000 -0.074 0.000 0.857 158 D CB 1.933 42.702 40.800 -0.052 0.000 1.117 158 D HN 0.069 nan 8.370 nan 0.000 0.468 159 L N 2.079 123.156 121.223 -0.242 0.000 2.322 159 L HA 0.470 4.810 4.340 -0.000 0.000 0.269 159 L C -0.722 175.893 176.870 -0.425 0.000 1.012 159 L CA -1.034 53.720 54.840 -0.143 0.000 0.815 159 L CB 1.023 43.093 42.059 0.019 0.000 1.295 159 L HN 0.289 nan 8.230 nan 0.000 0.438 160 Y N -0.613 119.834 120.300 0.245 0.000 2.446 160 Y HA 0.351 4.901 4.550 -0.000 0.000 0.345 160 Y C 0.333 176.389 175.900 0.260 0.000 0.984 160 Y CA -0.878 57.353 58.100 0.219 0.000 1.058 160 Y CB 2.175 40.726 38.460 0.152 0.000 1.220 160 Y HN 0.517 nan 8.280 nan 0.000 0.455 161 S N 2.856 118.763 115.700 0.346 0.000 2.554 161 S HA 0.772 5.242 4.470 -0.000 0.000 0.278 161 S C -0.751 173.893 174.600 0.073 0.000 1.242 161 S CA -0.603 57.712 58.200 0.192 0.000 1.051 161 S CB 0.675 63.996 63.200 0.201 0.000 0.986 161 S HN 0.558 nan 8.310 nan 0.000 0.502 162 I N 2.230 122.767 120.570 -0.055 0.000 2.418 162 I HA 0.250 4.420 4.170 -0.000 0.000 0.287 162 I C -0.592 175.461 176.117 -0.105 0.000 1.008 162 I CA -0.758 60.505 61.300 -0.061 0.000 1.104 162 I CB 1.933 39.883 38.000 -0.084 0.000 1.264 162 I HN 0.504 nan 8.210 nan 0.000 0.438 163 Q N 5.093 124.854 119.800 -0.066 0.000 2.441 163 Q HA 0.212 4.552 4.340 -0.000 0.000 0.234 163 Q C 0.138 176.093 176.000 -0.076 0.000 1.078 163 Q CA -0.293 55.468 55.803 -0.070 0.000 0.907 163 Q CB 1.038 29.753 28.738 -0.038 0.000 1.269 163 Q HN 0.752 nan 8.270 nan 0.000 0.502 164 S N 1.136 116.773 115.700 -0.104 0.000 2.568 164 S HA 0.288 4.758 4.470 -0.000 0.000 0.282 164 S C 0.184 174.726 174.600 -0.097 0.000 1.338 164 S CA -0.526 57.608 58.200 -0.110 0.000 1.045 164 S CB 1.298 64.406 63.200 -0.154 0.000 0.873 164 S HN 0.343 nan 8.310 nan 0.000 0.516 165 E N 1.603 121.750 120.200 -0.089 0.000 2.281 165 E HA 0.516 4.865 4.350 -0.000 0.000 0.262 165 E C -2.983 173.549 176.600 -0.115 0.000 0.933 165 E CA -2.252 54.099 56.400 -0.082 0.000 0.809 165 E CB 1.338 31.008 29.700 -0.050 0.000 1.242 165 E HN 0.683 nan 8.360 nan 0.000 0.418 166 P HA 0.067 nan 4.420 nan 0.000 0.262 166 P C -0.338 176.879 177.300 -0.138 0.000 1.199 166 P CA 0.652 63.661 63.100 -0.152 0.000 0.763 166 P CB 0.020 31.654 31.700 -0.111 0.000 0.790 167 K N -0.051 120.192 120.400 -0.262 0.000 3.281 167 K HA -0.263 4.057 4.320 -0.000 0.000 0.295 167 K C 0.369 177.021 176.600 0.087 0.000 1.233 167 K CA 0.585 56.785 56.287 -0.145 0.000 0.866 167 K CB -1.425 31.166 32.500 0.151 0.000 1.265 167 K HN 0.593 nan 8.250 nan 0.000 0.482 168 Q N 1.062 120.846 119.800 -0.028 0.000 2.364 168 Q HA 0.272 4.612 4.340 -0.000 0.000 0.267 168 Q C -0.828 175.303 176.000 0.218 0.000 0.999 168 Q CA -0.032 55.814 55.803 0.073 0.000 0.886 168 Q CB 0.545 29.283 28.738 0.001 0.000 1.243 168 Q HN 0.260 nan 8.270 nan 0.000 0.415 169 L N 5.436 126.831 121.223 0.287 0.000 2.319 169 L HA 0.488 4.828 4.340 -0.000 0.000 0.281 169 L C -1.598 175.453 176.870 0.302 0.000 1.005 169 L CA -0.304 54.753 54.840 0.361 0.000 0.828 169 L CB 1.483 43.756 42.059 0.356 0.000 1.227 169 L HN 0.603 nan 8.230 nan 0.000 0.415 170 I N 5.743 126.476 120.570 0.270 0.000 2.378 170 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 170 I C -1.106 175.158 176.117 0.246 0.000 0.992 170 I CA -0.374 61.046 61.300 0.200 0.000 1.154 170 I CB 1.377 39.448 38.000 0.118 0.000 1.315 170 I HN 0.465 nan 8.210 nan 0.000 0.448 171 Y N 5.580 125.829 120.300 -0.085 0.000 2.331 171 Y HA 0.603 5.153 4.550 -0.000 0.000 0.338 171 Y C -0.084 175.683 175.900 -0.223 0.000 0.992 171 Y CA -0.714 57.187 58.100 -0.332 0.000 1.121 171 Y CB 1.688 39.855 38.460 -0.490 0.000 1.184 171 Y HN 0.511 nan 8.280 nan 0.000 0.469 172 S N 9.042 124.358 115.700 -0.641 0.000 2.653 172 S HA 0.500 4.970 4.470 -0.000 0.000 0.272 172 S C -2.848 171.429 174.600 -0.537 0.000 1.221 172 S CA -1.713 56.315 58.200 -0.286 0.000 1.149 172 S CB 0.279 63.757 63.200 0.464 0.000 1.029 172 S HN 0.475 nan 8.310 nan 0.000 0.481 173 P HA 0.065 nan 4.420 nan 0.000 0.269 173 P C -0.245 177.029 177.300 -0.044 0.000 1.215 173 P CA -0.258 62.635 63.100 -0.346 0.000 0.780 173 P CB 0.229 31.896 31.700 -0.056 0.000 0.898 174 N N 2.154 120.758 118.700 -0.160 0.000 2.232 174 N HA -0.175 4.565 4.740 -0.000 0.000 0.251 174 N C -0.062 175.245 175.510 -0.339 0.000 1.242 174 N CA 0.047 52.931 53.050 -0.277 0.000 0.837 174 N CB -0.383 37.842 38.487 -0.437 0.000 1.079 174 N HN 0.684 nan 8.380 nan 0.000 0.461 175 H N -2.400 116.531 119.070 -0.232 0.000 4.059 175 H HA -0.190 4.366 4.556 -0.000 0.000 0.139 175 H C -0.755 174.465 175.328 -0.179 0.000 0.756 175 H CA 0.679 56.555 56.048 -0.287 0.000 1.257 175 H CB -1.404 28.241 29.762 -0.195 0.000 0.775 175 H HN 0.581 nan 8.280 nan 0.000 0.511 176 Y N 1.355 121.653 120.300 -0.005 0.000 2.326 176 Y HA 0.241 4.790 4.550 -0.000 0.000 0.333 176 Y C 0.838 176.620 175.900 -0.197 0.000 1.240 176 Y CA -0.094 57.992 58.100 -0.024 0.000 1.365 176 Y CB 0.634 39.079 38.460 -0.025 0.000 1.289 176 Y HN 0.105 nan 8.280 nan 0.000 0.548 177 M N 5.398 124.996 119.600 -0.003 0.000 2.209 177 M HA 0.306 4.785 4.480 -0.000 0.000 0.355 177 M C -0.966 175.189 176.300 -0.242 0.000 1.171 177 M CA -0.035 55.137 55.300 -0.214 0.000 1.069 177 M CB 0.446 32.937 32.600 -0.181 0.000 1.622 177 M HN 0.895 nan 8.290 nan 0.000 0.459 178 H N 1.820 120.752 119.070 -0.230 0.000 2.990 178 H HA 0.890 5.446 4.556 -0.000 0.000 0.336 178 H C -1.276 173.987 175.328 -0.108 0.000 1.306 178 H CA -1.107 54.853 56.048 -0.147 0.000 1.118 178 H CB 1.746 31.456 29.762 -0.087 0.000 1.856 178 H HN 0.807 nan 8.280 nan 0.000 0.538 179 G N 0.113 109.145 108.800 0.387 0.000 0.000 179 G HA2 0.492 4.451 3.960 -0.000 0.000 0.000 179 G HA3 0.492 4.451 3.960 -0.000 0.000 0.000 179 G C -1.992 173.214 174.900 0.510 0.000 0.000 179 G CA -0.541 44.830 45.100 0.451 0.000 0.000 179 G HN 0.791 nan 8.290 nan 0.000 0.000 180 F N -2.134 118.066 119.950 0.416 0.000 2.741 180 F HA 0.869 5.395 4.527 -0.000 0.000 0.313 180 F C -1.631 174.359 175.800 0.316 0.000 1.153 180 F CA -1.392 56.739 58.000 0.217 0.000 0.931 180 F CB 1.658 40.687 39.000 0.048 0.000 1.335 180 F HN 0.779 nan 8.300 nan 0.000 0.460 181 V N 1.359 121.513 119.914 0.399 0.000 3.049 181 V HA 0.506 4.625 4.120 -0.000 0.000 0.309 181 V C -1.688 174.589 176.094 0.305 0.000 1.148 181 V CA -0.685 61.799 62.300 0.306 0.000 0.990 181 V CB 2.134 34.115 31.823 0.263 0.000 1.039 181 V HN 0.996 nan 8.190 nan 0.000 0.430 182 N N 6.179 125.031 118.700 0.253 0.000 2.500 182 N HA 0.468 5.208 4.740 -0.000 0.000 0.236 182 N C -1.839 173.732 175.510 0.102 0.000 1.022 182 N CA -2.107 51.039 53.050 0.161 0.000 0.935 182 N CB 1.714 40.298 38.487 0.163 0.000 1.147 182 N HN 0.473 nan 8.380 nan 0.000 0.512 183 P HA 0.056 nan 4.420 nan 0.000 0.255 183 P C 0.206 177.526 177.300 0.033 0.000 1.248 183 P CA 0.213 63.342 63.100 0.049 0.000 0.807 183 P CB 0.098 31.823 31.700 0.043 0.000 1.150 184 T N -3.257 111.316 114.554 0.031 0.000 2.880 184 T HA 0.288 4.638 4.350 -0.000 0.000 0.279 184 T C 0.635 175.348 174.700 0.022 0.000 0.990 184 T CA -0.390 61.721 62.100 0.019 0.000 0.938 184 T CB 0.857 69.731 68.868 0.009 0.000 1.206 184 T HN -0.270 nan 8.240 nan 0.000 0.573 185 D N -0.278 120.132 120.400 0.015 0.000 2.349 185 D HA 0.207 4.846 4.640 -0.000 0.000 0.214 185 D C 0.252 176.561 176.300 0.015 0.000 1.063 185 D CA 0.170 54.179 54.000 0.016 0.000 0.847 185 D CB 0.332 41.138 40.800 0.010 0.000 0.933 185 D HN 0.476 nan 8.370 nan 0.000 0.513 186 K N 0.105 120.513 120.400 0.013 0.000 2.087 186 K HA 0.357 4.677 4.320 -0.000 0.000 0.255 186 K C 0.011 176.624 176.600 0.022 0.000 0.988 186 K CA -0.273 56.019 56.287 0.010 0.000 0.915 186 K CB 1.220 33.718 32.500 -0.003 0.000 1.043 186 K HN -0.266 nan 8.250 nan 0.000 0.457 187 T N 2.534 117.100 114.554 0.021 0.000 2.762 187 T HA 0.312 4.662 4.350 -0.000 0.000 0.303 187 T C -0.311 174.403 174.700 0.022 0.000 0.977 187 T CA -0.508 61.614 62.100 0.037 0.000 0.961 187 T CB -0.033 68.859 68.868 0.041 0.000 0.944 187 T HN 0.223 nan 8.240 nan 0.000 0.481 188 L N 6.642 127.880 121.223 0.026 0.000 2.322 188 L HA 0.497 4.837 4.340 -0.000 0.000 0.279 188 L C -1.919 174.929 176.870 -0.037 0.000 1.036 188 L CA -2.467 52.361 54.840 -0.021 0.000 0.807 188 L CB 1.653 43.693 42.059 -0.032 0.000 1.226 188 L HN 0.331 nan 8.230 nan 0.000 0.433 189 P HA 0.361 nan 4.420 nan 0.000 0.278 189 P C -1.022 176.125 177.300 -0.256 0.000 1.238 189 P CA -0.249 62.764 63.100 -0.146 0.000 0.794 189 P CB 2.255 33.848 31.700 -0.178 0.000 0.955 190 I N 0.976 121.362 120.570 -0.307 0.000 2.842 190 I HA 0.344 4.514 4.170 -0.000 0.000 0.297 190 I C -1.665 174.088 176.117 -0.607 0.000 1.380 190 I CA -1.070 59.923 61.300 -0.512 0.000 1.018 190 I CB 2.364 39.979 38.000 -0.643 0.000 1.311 190 I HN -0.013 nan 8.210 nan 0.000 0.439 191 V N 6.635 126.178 119.914 -0.619 0.000 2.555 191 V HA 0.531 4.651 4.120 -0.000 0.000 0.302 191 V C -0.891 174.755 176.094 -0.746 0.000 1.038 191 V CA -0.404 61.561 62.300 -0.559 0.000 0.887 191 V CB 1.701 33.360 31.823 -0.274 0.000 0.991 191 V HN 0.450 nan 8.190 nan 0.000 0.434 192 F N 2.923 122.590 119.950 -0.472 0.000 2.469 192 F HA 0.743 5.270 4.527 -0.000 0.000 0.332 192 F C -0.062 175.205 175.800 -0.888 0.000 1.103 192 F CA -0.967 56.519 58.000 -0.857 0.000 0.979 192 F CB 2.029 40.152 39.000 -1.463 0.000 1.137 192 F HN 0.142 nan 8.300 nan 0.000 0.463 193 V N 2.238 121.812 119.914 -0.565 0.000 2.531 193 V HA 0.334 4.454 4.120 -0.000 0.000 0.301 193 V C -1.210 174.784 176.094 -0.166 0.000 1.034 193 V CA -0.977 61.125 62.300 -0.330 0.000 0.865 193 V CB 1.821 33.431 31.823 -0.357 0.000 0.995 193 V HN 0.694 nan 8.190 nan 0.000 0.424 194 W N 5.721 127.164 121.300 0.237 0.000 2.391 194 W HA 0.516 5.176 4.660 -0.000 0.000 0.312 194 W C -0.243 176.453 176.519 0.295 0.000 1.003 194 W CA -0.849 56.633 57.345 0.229 0.000 1.375 194 W CB 1.665 31.215 29.460 0.150 0.000 1.253 194 W HN 0.479 nan 8.180 nan 0.000 0.416 195 M N 3.944 123.867 119.600 0.538 0.000 2.157 195 M HA 0.346 4.826 4.480 -0.000 0.000 0.354 195 M C 0.673 177.206 176.300 0.388 0.000 1.170 195 M CA -0.508 55.069 55.300 0.461 0.000 1.060 195 M CB 1.281 34.161 32.600 0.467 0.000 1.615 195 M HN 0.345 nan 8.290 nan 0.000 0.460 196 R N 4.142 124.851 120.500 0.348 0.000 2.502 196 R HA -0.038 4.302 4.340 -0.000 0.000 0.292 196 R C -0.231 176.222 176.300 0.256 0.000 0.998 196 R CA 0.154 56.428 56.100 0.291 0.000 1.056 196 R CB 0.214 30.672 30.300 0.262 0.000 0.939 196 R HN 0.860 nan 8.270 nan 0.000 0.411 197 N N 2.954 121.799 118.700 0.242 0.000 2.431 197 N HA -0.011 4.729 4.740 -0.000 0.000 0.289 197 N C -0.106 175.503 175.510 0.165 0.000 1.277 197 N CA -0.225 52.944 53.050 0.199 0.000 0.972 197 N CB 0.339 38.937 38.487 0.186 0.000 1.143 197 N HN 0.456 nan 8.380 nan 0.000 0.578 198 E N -1.149 119.135 120.200 0.140 0.000 2.489 198 E HA 0.050 4.399 4.350 -0.000 0.000 0.193 198 E C 0.891 177.551 176.600 0.101 0.000 1.057 198 E CA 0.310 56.777 56.400 0.112 0.000 0.866 198 E CB -0.430 29.328 29.700 0.096 0.000 0.916 198 E HN 0.533 nan 8.360 nan 0.000 0.500 199 V N -3.122 116.869 119.914 0.128 0.000 3.477 199 V HA 0.526 4.645 4.120 -0.000 0.000 0.297 199 V C 0.887 177.004 176.094 0.038 0.000 1.433 199 V CA -0.241 62.125 62.300 0.109 0.000 1.052 199 V CB -0.119 31.811 31.823 0.178 0.000 0.895 199 V HN -0.002 nan 8.190 nan 0.000 0.438 200 A N 2.700 125.531 122.820 0.017 0.000 2.477 200 A HA 0.628 4.947 4.320 -0.000 0.000 0.246 200 A C -1.657 175.764 177.584 -0.271 0.000 1.078 200 A CA -0.681 51.219 52.037 -0.227 0.000 0.770 200 A CB -0.503 18.510 19.000 0.022 0.000 1.011 200 A HN 0.498 nan 8.150 nan 0.000 0.494 201 P HA 0.180 nan 4.420 nan 0.000 0.272 201 P C -0.710 176.450 177.300 -0.233 0.000 1.240 201 P CA -0.352 62.528 63.100 -0.366 0.000 0.791 201 P CB 0.386 31.764 31.700 -0.537 0.000 0.978 202 D N 0.155 120.443 120.400 -0.187 0.000 2.325 202 D HA 0.232 4.872 4.640 -0.000 0.000 0.251 202 D C -0.800 175.413 176.300 -0.145 0.000 1.196 202 D CA 0.022 54.004 54.000 -0.030 0.000 0.866 202 D CB -0.404 40.413 40.800 0.027 0.000 1.101 202 D HN 0.038 nan 8.370 nan 0.000 0.476 203 F N 3.551 123.522 119.950 0.034 0.000 2.411 203 F HA 0.334 4.861 4.527 -0.000 0.000 0.324 203 F C -0.980 174.748 175.800 -0.120 0.000 1.086 203 F CA -2.061 55.949 58.000 0.016 0.000 1.028 203 F CB 0.921 39.980 39.000 0.099 0.000 1.284 203 F HN 0.318 nan 8.300 nan 0.000 0.501 204 P HA -0.200 nan 4.420 nan 0.000 0.216 204 P C 0.609 177.515 177.300 -0.657 0.000 1.150 204 P CA 1.853 64.791 63.100 -0.270 0.000 0.843 204 P CB -0.066 31.518 31.700 -0.192 0.000 0.787 205 Y N -2.700 117.438 120.300 -0.269 0.000 2.466 205 Y HA 0.081 4.631 4.550 -0.000 0.000 0.272 205 Y C 0.748 176.500 175.900 -0.246 0.000 1.169 205 Y CA 0.056 57.984 58.100 -0.286 0.000 1.285 205 Y CB -0.852 37.548 38.460 -0.101 0.000 1.078 205 Y HN 0.134 nan 8.280 nan 0.000 0.523 206 H N -0.544 118.654 119.070 0.213 0.000 2.862 206 H HA -0.169 4.387 4.556 -0.000 0.000 0.290 206 H C 0.224 175.655 175.328 0.171 0.000 1.211 206 H CA 1.032 57.179 56.048 0.165 0.000 1.140 206 H CB -1.912 27.905 29.762 0.093 0.000 1.341 206 H HN 0.623 nan 8.280 nan 0.000 0.392 207 D N -0.923 119.624 120.400 0.245 0.000 2.398 207 D HA 0.266 4.906 4.640 -0.000 0.000 0.210 207 D C 1.806 178.236 176.300 0.218 0.000 1.094 207 D CA 0.649 54.766 54.000 0.195 0.000 0.839 207 D CB 0.258 41.127 40.800 0.114 0.000 0.963 207 D HN 0.517 nan 8.370 nan 0.000 0.506 208 G N -0.309 108.643 108.800 0.253 0.000 2.176 208 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.232 208 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.232 208 G C 1.173 176.112 174.900 0.065 0.000 0.986 208 G CA 0.345 45.605 45.100 0.267 0.000 0.643 208 G HN 1.382 nan 8.290 nan 0.000 0.522 209 G N -1.325 107.281 108.800 -0.324 0.000 2.211 209 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.201 209 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.201 209 G C 1.255 175.898 174.900 -0.429 0.000 0.997 209 G CA 0.834 45.348 45.100 -0.977 0.000 0.652 209 G HN 0.580 nan 8.290 nan 0.000 0.500 210 M N 0.324 119.770 119.600 -0.256 0.000 2.156 210 M HA 0.150 4.630 4.480 -0.000 0.000 0.264 210 M C 2.369 178.516 176.300 -0.255 0.000 1.067 210 M CA 1.545 56.620 55.300 -0.374 0.000 1.131 210 M CB -0.972 31.280 32.600 -0.580 0.000 1.368 210 M HN 0.383 nan 8.290 nan 0.000 0.416 211 R N 1.122 121.550 120.500 -0.120 0.000 2.092 211 R HA -0.155 4.185 4.340 -0.000 0.000 0.231 211 R C 1.597 177.818 176.300 -0.132 0.000 1.119 211 R CA 1.557 57.628 56.100 -0.049 0.000 0.970 211 R CB -0.143 30.081 30.300 -0.127 0.000 0.864 211 R HN 0.318 nan 8.270 nan 0.000 0.440 212 E N -0.342 119.755 120.200 -0.171 0.000 2.077 212 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 212 E C 1.643 177.949 176.600 -0.490 0.000 0.989 212 E CA 1.580 57.905 56.400 -0.125 0.000 0.800 212 E CB -0.543 29.236 29.700 0.131 0.000 0.746 212 E HN 0.391 nan 8.360 nan 0.000 0.452 213 Y N 0.240 119.878 120.300 -1.104 0.000 2.070 213 Y HA -0.266 4.284 4.550 -0.000 0.000 0.280 213 Y C 1.719 177.128 175.900 -0.819 0.000 1.148 213 Y CA 1.612 58.798 58.100 -1.522 0.000 1.125 213 Y CB -0.518 37.097 38.460 -1.409 0.000 0.975 213 Y HN 0.002 nan 8.280 nan 0.000 0.492 214 F N 0.633 120.241 119.950 -0.570 0.000 2.186 214 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 214 F C 2.768 178.374 175.800 -0.324 0.000 1.090 214 F CA 1.838 59.550 58.000 -0.481 0.000 1.307 214 F CB -0.964 37.927 39.000 -0.181 0.000 1.019 214 F HN 0.168 nan 8.300 nan 0.000 0.489 215 Q N 0.067 119.821 119.800 -0.076 0.000 2.167 215 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 215 Q C 2.268 178.217 176.000 -0.087 0.000 0.970 215 Q CA 1.303 57.075 55.803 -0.053 0.000 0.855 215 Q CB -0.166 28.553 28.738 -0.033 0.000 0.911 215 Q HN 0.361 nan 8.270 nan 0.000 0.438 216 A N -0.110 122.608 122.820 -0.170 0.000 1.968 216 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 216 A C 1.897 179.402 177.584 -0.132 0.000 1.169 216 A CA 1.392 53.364 52.037 -0.109 0.000 0.638 216 A CB -0.204 18.756 19.000 -0.066 0.000 0.812 216 A HN 0.402 nan 8.150 nan 0.000 0.446 217 V N -3.984 115.776 119.914 -0.256 0.000 3.621 217 V HA 0.486 4.606 4.120 -0.000 0.000 0.263 217 V C 0.973 176.996 176.094 -0.118 0.000 1.272 217 V CA 0.401 62.583 62.300 -0.197 0.000 1.080 217 V CB -0.381 31.244 31.823 -0.331 0.000 0.816 217 V HN 0.424 nan 8.190 nan 0.000 0.451 218 G N 2.255 110.987 108.800 -0.113 0.000 2.415 218 G HA2 0.680 4.640 3.960 -0.000 0.000 0.327 218 G HA3 0.680 4.640 3.960 -0.000 0.000 0.327 218 G C -3.022 171.854 174.900 -0.040 0.000 1.182 218 G CA -1.652 43.392 45.100 -0.093 0.000 0.924 218 G HN 0.214 nan 8.290 nan 0.000 0.470 219 P HA 0.170 nan 4.420 nan 0.000 0.271 219 P C -0.070 177.258 177.300 0.047 0.000 1.216 219 P CA -0.491 62.623 63.100 0.023 0.000 0.776 219 P CB 1.315 33.042 31.700 0.045 0.000 0.881 220 R N 2.853 123.378 120.500 0.041 0.000 2.537 220 R HA 0.187 4.527 4.340 -0.000 0.000 0.280 220 R C 0.110 176.442 176.300 0.053 0.000 1.058 220 R CA -0.064 56.065 56.100 0.048 0.000 1.057 220 R CB -0.307 30.016 30.300 0.039 0.000 0.973 220 R HN 0.447 nan 8.270 nan 0.000 0.438 221 I N 5.274 125.880 120.570 0.060 0.000 2.278 221 I HA 0.027 4.197 4.170 -0.000 0.000 0.296 221 I C 1.308 177.444 176.117 0.031 0.000 1.121 221 I CA -0.072 61.252 61.300 0.041 0.000 1.267 221 I CB 1.054 39.081 38.000 0.044 0.000 1.447 221 I HN 0.857 nan 8.210 nan 0.000 0.509 222 T N -0.212 114.355 114.554 0.022 0.000 3.057 222 T HA 0.018 4.367 4.350 -0.000 0.000 0.254 222 T C 0.494 175.201 174.700 0.011 0.000 1.094 222 T CA 0.099 62.211 62.100 0.019 0.000 1.088 222 T CB 0.093 68.972 68.868 0.018 0.000 0.934 222 T HN 0.423 nan 8.240 nan 0.000 0.497 223 D N 0.635 121.037 120.400 0.002 0.000 2.469 223 D HA 0.512 5.152 4.640 -0.000 0.000 0.251 223 D C 1.287 177.579 176.300 -0.014 0.000 1.173 223 D CA -0.367 53.630 54.000 -0.005 0.000 0.882 223 D CB 1.127 41.921 40.800 -0.010 0.000 1.129 223 D HN 0.109 nan 8.370 nan 0.000 0.549 224 L N 3.931 125.150 121.223 -0.006 0.000 2.127 224 L HA -0.108 4.232 4.340 -0.000 0.000 0.211 224 L C 1.614 178.469 176.870 -0.024 0.000 1.089 224 L CA 1.740 56.574 54.840 -0.009 0.000 0.757 224 L CB -1.056 41.005 42.059 0.003 0.000 0.899 224 L HN 0.509 nan 8.230 nan 0.000 0.434 225 N N -0.202 118.484 118.700 -0.023 0.000 2.336 225 N HA 0.053 4.793 4.740 -0.000 0.000 0.189 225 N C -0.385 175.100 175.510 -0.041 0.000 1.113 225 N CA 0.180 53.213 53.050 -0.028 0.000 0.858 225 N CB 0.223 38.700 38.487 -0.017 0.000 0.970 225 N HN 0.706 nan 8.380 nan 0.000 0.471 226 N N 0.903 119.572 118.700 -0.052 0.000 2.594 226 N HA 0.222 4.962 4.740 -0.000 0.000 0.280 226 N C -0.753 174.700 175.510 -0.095 0.000 1.156 226 N CA -0.252 52.760 53.050 -0.064 0.000 0.831 226 N CB 2.028 40.492 38.487 -0.039 0.000 1.379 226 N HN -0.020 nan 8.380 nan 0.000 0.536 227 L N 2.719 123.842 121.223 -0.166 0.000 2.456 227 L HA 0.251 4.591 4.340 -0.000 0.000 0.272 227 L C -1.421 175.351 176.870 -0.164 0.000 1.189 227 L CA -1.097 53.572 54.840 -0.284 0.000 0.846 227 L CB -0.010 41.675 42.059 -0.623 0.000 1.111 227 L HN 0.213 nan 8.230 nan 0.000 0.475 228 P HA 0.118 nan 4.420 nan 0.000 0.270 228 P C -0.439 176.912 177.300 0.084 0.000 1.223 228 P CA -0.251 62.867 63.100 0.029 0.000 0.785 228 P CB 0.317 32.065 31.700 0.080 0.000 0.923 229 E N 2.116 122.353 120.200 0.061 0.000 2.373 229 E HA 0.284 4.634 4.350 -0.000 0.000 0.267 229 E C -0.343 176.304 176.600 0.078 0.000 1.032 229 E CA -0.416 56.023 56.400 0.066 0.000 0.889 229 E CB -0.022 29.698 29.700 0.033 0.000 0.984 229 E HN 0.479 nan 8.360 nan 0.000 0.425 230 L N 2.535 123.801 121.223 0.072 0.000 2.295 230 L HA 0.548 4.888 4.340 -0.000 0.000 0.285 230 L C 0.900 177.766 176.870 -0.005 0.000 1.035 230 L CA -0.762 54.083 54.840 0.009 0.000 0.806 230 L CB 2.025 44.055 42.059 -0.049 0.000 1.214 230 L HN 0.879 nan 8.230 nan 0.000 0.426 231 T N -1.914 112.631 114.554 -0.016 0.000 2.948 231 T HA 0.287 4.637 4.350 -0.000 0.000 0.285 231 T C 0.869 175.559 174.700 -0.017 0.000 1.019 231 T CA -0.867 61.227 62.100 -0.010 0.000 1.013 231 T CB 1.298 70.164 68.868 -0.003 0.000 1.117 231 T HN 0.403 nan 8.240 nan 0.000 0.533 232 N N 0.605 119.300 118.700 -0.009 0.000 2.120 232 N HA -0.064 4.676 4.740 -0.000 0.000 0.188 232 N C 2.181 177.691 175.510 -0.000 0.000 1.024 232 N CA 1.551 54.598 53.050 -0.006 0.000 0.852 232 N CB -1.009 37.476 38.487 -0.002 0.000 1.003 232 N HN 0.817 nan 8.380 nan 0.000 0.424 233 A N 1.140 123.961 122.820 0.002 0.000 1.902 233 A HA -0.175 4.144 4.320 -0.000 0.000 0.217 233 A C 2.180 179.770 177.584 0.010 0.000 1.181 233 A CA 1.356 53.398 52.037 0.008 0.000 0.623 233 A CB -0.585 18.419 19.000 0.008 0.000 0.818 233 A HN 0.339 nan 8.150 nan 0.000 0.443 234 Q N -0.817 118.981 119.800 -0.003 0.000 2.079 234 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 234 Q C 2.366 178.364 176.000 -0.005 0.000 0.974 234 Q CA 1.398 57.194 55.803 -0.012 0.000 0.840 234 Q CB -0.147 28.566 28.738 -0.042 0.000 0.898 234 Q HN 0.608 nan 8.270 nan 0.000 0.430 235 R N 0.153 120.639 120.500 -0.024 0.000 2.081 235 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 235 R C 2.265 178.604 176.300 0.065 0.000 1.131 235 R CA 1.190 57.282 56.100 -0.014 0.000 0.960 235 R CB -0.322 29.953 30.300 -0.041 0.000 0.856 235 R HN 0.200 nan 8.270 nan 0.000 0.436 236 A N 1.086 123.935 122.820 0.048 0.000 1.930 236 A HA -0.060 4.259 4.320 -0.000 0.000 0.217 236 A C 2.325 179.953 177.584 0.073 0.000 1.175 236 A CA 1.533 53.604 52.037 0.057 0.000 0.627 236 A CB -0.515 18.507 19.000 0.036 0.000 0.815 236 A HN 0.388 nan 8.150 nan 0.000 0.443 237 A N -1.339 121.523 122.820 0.070 0.000 1.969 237 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 237 A C 1.955 179.600 177.584 0.101 0.000 1.169 237 A CA 1.427 53.506 52.037 0.070 0.000 0.635 237 A CB -0.695 18.332 19.000 0.046 0.000 0.810 237 A HN 0.594 nan 8.150 nan 0.000 0.445 238 F N 1.001 120.923 119.950 -0.046 0.000 2.120 238 F HA -0.176 4.351 4.527 0.000 0.000 0.300 238 F C 2.456 178.287 175.800 0.053 0.000 1.095 238 F CA 1.246 59.217 58.000 -0.047 0.000 1.249 238 F CB -0.344 38.605 39.000 -0.085 0.000 0.995 238 F HN 0.258 nan 8.300 nan 0.000 0.480 239 A N -0.658 122.205 122.820 0.072 0.000 1.874 239 A HA -0.088 4.232 4.320 -0.000 0.000 0.214 239 A C 2.322 179.889 177.584 -0.028 0.000 1.189 239 A CA 1.605 53.623 52.037 -0.033 0.000 0.615 239 A CB -1.316 17.690 19.000 0.010 0.000 0.830 239 A HN 0.449 nan 8.150 nan 0.000 0.443 240 S N -0.328 115.383 115.700 0.018 0.000 2.406 240 S HA -0.085 4.385 4.470 -0.000 0.000 0.228 240 S C 1.398 176.015 174.600 0.029 0.000 1.020 240 S CA 1.225 59.436 58.200 0.018 0.000 0.965 240 S CB -0.265 62.951 63.200 0.027 0.000 0.798 240 S HN 0.495 nan 8.310 nan 0.000 0.488 241 E N 1.538 121.780 120.200 0.070 0.000 2.371 241 E HA 0.234 4.584 4.350 -0.000 0.000 0.194 241 E C 2.236 178.949 176.600 0.189 0.000 1.012 241 E CA 0.730 57.217 56.400 0.145 0.000 0.860 241 E CB -0.457 29.374 29.700 0.218 0.000 0.811 241 E HN 0.673 nan 8.360 nan 0.000 0.502 242 A N 2.280 125.130 122.820 0.050 0.000 1.908 242 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 242 A C -0.285 177.197 177.584 -0.171 0.000 1.181 242 A CA 1.292 53.208 52.037 -0.202 0.000 0.627 242 A CB -1.462 17.268 19.000 -0.449 0.000 0.818 242 A HN 0.156 nan 8.150 nan 0.000 0.445 243 P HA -0.137 nan 4.420 nan 0.000 0.219 243 P C 1.006 178.229 177.300 -0.128 0.000 1.146 243 P CA 1.334 64.346 63.100 -0.146 0.000 0.808 243 P CB -0.085 31.546 31.700 -0.116 0.000 0.779 244 K N -1.606 118.723 120.400 -0.118 0.000 2.211 244 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 244 K C 0.723 177.154 176.600 -0.282 0.000 1.047 244 K CA 1.241 57.385 56.287 -0.239 0.000 0.935 244 K CB -0.360 31.895 32.500 -0.407 0.000 0.728 244 K HN 0.323 nan 8.250 nan 0.000 0.452 245 Y N -0.233 120.084 120.300 0.029 0.000 2.658 245 Y HA 0.253 4.803 4.550 -0.000 0.000 0.276 245 Y C 0.912 176.669 175.900 -0.240 0.000 1.167 245 Y CA -0.271 57.834 58.100 0.009 0.000 1.230 245 Y CB 0.780 39.093 38.460 -0.245 0.000 1.144 245 Y HN 0.108 nan 8.280 nan 0.000 0.529 246 G N 1.396 109.911 108.800 -0.475 0.000 2.246 246 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.273 246 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.273 246 G C -0.389 174.243 174.900 -0.447 0.000 1.055 246 G CA 0.149 44.558 45.100 -1.151 0.000 0.851 246 G HN 0.397 nan 8.290 nan 0.000 0.500 247 I N -0.247 120.121 120.570 -0.337 0.000 2.498 247 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 247 I C -0.676 175.314 176.117 -0.212 0.000 1.032 247 I CA -1.139 59.957 61.300 -0.340 0.000 1.073 247 I CB 1.963 39.561 38.000 -0.670 0.000 1.251 247 I HN -0.084 nan 8.210 nan 0.000 0.426 248 N N 5.020 123.676 118.700 -0.074 0.000 2.462 248 N HA 0.243 4.983 4.740 -0.000 0.000 0.242 248 N C -0.754 174.791 175.510 0.058 0.000 1.010 248 N CA -0.400 52.642 53.050 -0.014 0.000 0.939 248 N CB 1.416 39.899 38.487 -0.007 0.000 1.127 248 N HN 0.468 nan 8.380 nan 0.000 0.509 249 Q N 1.582 121.357 119.800 -0.042 0.000 2.348 249 Q HA 0.325 4.665 4.340 -0.000 0.000 0.265 249 Q C -0.478 175.396 176.000 -0.210 0.000 0.998 249 Q CA -0.716 55.011 55.803 -0.127 0.000 0.831 249 Q CB 0.756 29.291 28.738 -0.337 0.000 1.251 249 Q HN 0.580 nan 8.270 nan 0.000 0.456 250 S N 2.043 117.415 115.700 -0.547 0.000 2.579 250 S HA 0.193 4.663 4.470 -0.000 0.000 0.275 250 S C 0.747 175.110 174.600 -0.395 0.000 1.345 250 S CA 0.067 57.721 58.200 -0.910 0.000 1.031 250 S CB 1.092 63.383 63.200 -1.514 0.000 0.892 250 S HN 0.782 nan 8.310 nan 0.000 0.529 251 S N 0.147 115.662 115.700 -0.308 0.000 2.517 251 S HA 0.230 4.700 4.470 -0.000 0.000 0.214 251 S C -0.002 174.647 174.600 0.082 0.000 0.991 251 S CA -0.397 57.782 58.200 -0.035 0.000 0.906 251 S CB -0.727 62.516 63.200 0.072 0.000 0.789 251 S HN 0.995 nan 8.310 nan 0.000 0.513 252 Y N -3.281 116.946 120.300 -0.121 0.000 2.597 252 Y HA 0.686 5.236 4.550 -0.000 0.000 0.340 252 Y C 0.381 176.235 175.900 -0.076 0.000 1.097 252 Y CA -2.153 55.915 58.100 -0.053 0.000 1.037 252 Y CB 0.113 38.555 38.460 -0.031 0.000 1.305 252 Y HN -0.122 nan 8.280 nan 0.000 0.463 253 F N 1.814 121.768 119.950 0.007 0.000 2.134 253 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 253 F C 1.619 177.320 175.800 -0.164 0.000 1.097 253 F CA 1.864 59.798 58.000 -0.110 0.000 1.264 253 F CB 0.191 39.145 39.000 -0.078 0.000 1.001 253 F HN 0.502 nan 8.300 nan 0.000 0.479 254 M N 0.028 119.670 119.600 0.069 0.000 2.563 254 M HA -0.007 4.473 4.480 -0.000 0.000 0.231 254 M C 1.789 177.995 176.300 -0.157 0.000 1.136 254 M CA 0.474 55.773 55.300 -0.002 0.000 1.026 254 M CB -1.108 31.610 32.600 0.196 0.000 1.597 254 M HN 0.332 nan 8.290 nan 0.000 0.495 255 E N 0.351 120.157 120.200 -0.657 0.000 2.051 255 E HA -0.203 4.146 4.350 -0.000 0.000 0.192 255 E C 0.713 177.195 176.600 -0.197 0.000 0.991 255 E CA 1.450 57.389 56.400 -0.768 0.000 0.799 255 E CB 0.255 29.061 29.700 -1.490 0.000 0.748 255 E HN 0.403 nan 8.360 nan 0.000 0.449 256 Y N -0.692 119.365 120.300 -0.405 0.000 2.458 256 Y HA 0.264 4.814 4.550 0.000 0.000 0.256 256 Y C -0.040 175.691 175.900 -0.283 0.000 1.159 256 Y CA -0.361 57.541 58.100 -0.331 0.000 1.261 256 Y CB 0.670 38.901 38.460 -0.381 0.000 1.119 256 Y HN -0.186 nan 8.280 nan 0.000 0.524 257 V N 0.775 120.606 119.914 -0.140 0.000 2.417 257 V HA 0.234 4.354 4.120 -0.000 0.000 0.291 257 V C 0.531 176.581 176.094 -0.073 0.000 1.024 257 V CA -0.613 61.591 62.300 -0.159 0.000 0.861 257 V CB 1.866 33.499 31.823 -0.317 0.000 0.985 257 V HN 0.055 nan 8.190 nan 0.000 0.436 258 N N 2.669 121.340 118.700 -0.049 0.000 2.333 258 N HA 0.050 4.790 4.740 -0.000 0.000 0.183 258 N C 0.566 176.062 175.510 -0.022 0.000 1.030 258 N CA 1.201 54.239 53.050 -0.020 0.000 0.867 258 N CB 0.543 39.026 38.487 -0.008 0.000 1.027 258 N HN 0.866 nan 8.380 nan 0.000 0.435 259 T N -1.973 112.552 114.554 -0.048 0.000 2.883 259 T HA 0.555 4.905 4.350 -0.000 0.000 0.301 259 T C -0.977 173.670 174.700 -0.089 0.000 1.158 259 T CA -0.850 61.219 62.100 -0.053 0.000 1.007 259 T CB 1.667 70.499 68.868 -0.059 0.000 1.186 259 T HN -0.101 nan 8.240 nan 0.000 0.499 260 I N 2.218 122.756 120.570 -0.053 0.000 2.439 260 I HA 0.509 4.679 4.170 -0.000 0.000 0.285 260 I C -0.051 176.059 176.117 -0.011 0.000 1.021 260 I CA -0.443 60.840 61.300 -0.029 0.000 1.091 260 I CB 1.430 39.453 38.000 0.037 0.000 1.242 260 I HN 0.910 nan 8.210 nan 0.000 0.439 261 S N 4.013 119.677 115.700 -0.060 0.000 2.578 261 S HA 0.429 4.899 4.470 -0.000 0.000 0.301 261 S C 0.450 175.152 174.600 0.171 0.000 1.091 261 S CA -0.575 57.651 58.200 0.042 0.000 1.032 261 S CB 1.509 64.726 63.200 0.028 0.000 1.064 261 S HN 0.652 nan 8.310 nan 0.000 0.508 262 D N 1.305 121.804 120.400 0.164 0.000 2.349 262 D HA 0.156 4.796 4.640 -0.000 0.000 0.214 262 D C 0.435 176.833 176.300 0.163 0.000 1.063 262 D CA 0.045 54.142 54.000 0.160 0.000 0.847 262 D CB -0.373 40.493 40.800 0.110 0.000 0.933 262 D HN 0.503 nan 8.370 nan 0.000 0.513 263 K N 1.068 121.589 120.400 0.203 0.000 2.266 263 K HA 0.448 4.768 4.320 -0.000 0.000 0.274 263 K C -0.393 176.289 176.600 0.137 0.000 1.090 263 K CA -0.782 55.594 56.287 0.148 0.000 0.925 263 K CB -0.117 32.458 32.500 0.124 0.000 1.225 263 K HN 0.204 nan 8.250 nan 0.000 0.458 264 L N 4.414 125.674 121.223 0.062 0.000 2.369 264 L HA 0.369 4.709 4.340 -0.000 0.000 0.279 264 L C -2.328 174.450 176.870 -0.153 0.000 1.108 264 L CA -1.965 52.860 54.840 -0.025 0.000 0.852 264 L CB 0.873 42.936 42.059 0.006 0.000 1.169 264 L HN 0.460 nan 8.230 nan 0.000 0.452 265 P HA 0.186 nan 4.420 nan 0.000 0.271 265 P C 0.155 177.360 177.300 -0.159 0.000 1.216 265 P CA -0.111 62.833 63.100 -0.258 0.000 0.776 265 P CB 1.002 32.478 31.700 -0.373 0.000 0.881 266 A N 3.215 125.973 122.820 -0.104 0.000 1.978 266 A HA -0.234 4.085 4.320 -0.000 0.000 0.220 266 A C 1.987 179.524 177.584 -0.079 0.000 1.170 266 A CA 1.522 53.514 52.037 -0.075 0.000 0.636 266 A CB -0.975 17.995 19.000 -0.050 0.000 0.810 266 A HN 0.719 nan 8.150 nan 0.000 0.448 267 Q N -0.037 119.717 119.800 -0.077 0.000 2.084 267 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 267 Q C 2.044 177.985 176.000 -0.098 0.000 0.978 267 Q CA 1.866 57.633 55.803 -0.060 0.000 0.844 267 Q CB -0.627 28.097 28.738 -0.024 0.000 0.898 267 Q HN 0.651 nan 8.270 nan 0.000 0.426 268 I N 1.838 122.323 120.570 -0.141 0.000 2.163 268 I HA -0.230 3.940 4.170 -0.000 0.000 0.240 268 I C 2.703 178.674 176.117 -0.244 0.000 1.081 268 I CA 1.124 62.274 61.300 -0.251 0.000 1.353 268 I CB -0.534 37.319 38.000 -0.246 0.000 1.054 268 I HN 0.269 nan 8.210 nan 0.000 0.407 269 A N 0.947 123.667 122.820 -0.166 0.000 1.948 269 A HA -0.306 4.014 4.320 -0.000 0.000 0.220 269 A C 2.482 180.004 177.584 -0.104 0.000 1.177 269 A CA 2.630 54.595 52.037 -0.121 0.000 0.636 269 A CB -0.932 18.020 19.000 -0.080 0.000 0.815 269 A HN 0.429 nan 8.150 nan 0.000 0.449 270 K N -0.360 119.979 120.400 -0.102 0.000 2.418 270 K HA 0.419 4.739 4.320 -0.000 0.000 0.195 270 K C 0.746 177.281 176.600 -0.107 0.000 1.035 270 K CA 0.622 56.855 56.287 -0.090 0.000 1.003 270 K CB -0.920 31.540 32.500 -0.066 0.000 0.793 270 K HN 0.554 nan 8.250 nan 0.000 0.494 271 L N 1.793 122.944 121.223 -0.120 0.000 2.540 271 L HA 0.092 4.432 4.340 -0.000 0.000 0.276 271 L C 0.408 177.252 176.870 -0.044 0.000 1.212 271 L CA 0.327 55.121 54.840 -0.076 0.000 0.893 271 L CB 0.428 42.391 42.059 -0.160 0.000 1.138 271 L HN 0.597 nan 8.230 nan 0.000 0.491 272 K N 1.974 122.350 120.400 -0.040 0.000 2.575 272 K HA 0.486 4.806 4.320 -0.000 0.000 0.279 272 K C -1.124 175.237 176.600 -0.398 0.000 0.969 272 K CA -1.059 55.102 56.287 -0.210 0.000 0.868 272 K CB 1.585 33.862 32.500 -0.371 0.000 1.457 272 K HN 0.250 nan 8.250 nan 0.000 0.426 273 N N 1.216 119.579 118.700 -0.561 0.000 2.785 273 N HA 0.136 4.876 4.740 -0.000 0.000 0.224 273 N C -1.120 174.351 175.510 -0.064 0.000 1.448 273 N CA -0.186 52.586 53.050 -0.463 0.000 0.748 273 N CB 0.836 38.678 38.487 -1.074 0.000 1.385 273 N HN 0.676 nan 8.380 nan 0.000 0.538 274 D N 0.494 120.881 120.400 -0.022 0.000 2.224 274 D HA -0.108 4.532 4.640 -0.000 0.000 0.205 274 D C 1.748 178.027 176.300 -0.034 0.000 0.965 274 D CA 0.621 54.635 54.000 0.024 0.000 0.852 274 D CB 0.440 41.336 40.800 0.160 0.000 0.947 274 D HN 0.556 nan 8.370 nan 0.000 0.494 275 K N 1.127 121.513 120.400 -0.023 0.000 2.032 275 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 275 K C 1.027 177.583 176.600 -0.073 0.000 1.048 275 K CA 1.378 57.647 56.287 -0.030 0.000 0.927 275 K CB 0.003 32.496 32.500 -0.013 0.000 0.712 275 K HN -0.073 nan 8.250 nan 0.000 0.441 276 D N 1.029 121.395 120.400 -0.057 0.000 2.144 276 D HA -0.135 4.505 4.640 -0.000 0.000 0.200 276 D C 1.945 177.998 176.300 -0.412 0.000 0.978 276 D CA 0.627 54.561 54.000 -0.111 0.000 0.833 276 D CB -0.180 40.684 40.800 0.107 0.000 0.961 276 D HN 0.168 nan 8.370 nan 0.000 0.470 277 L N 1.483 122.351 121.223 -0.593 0.000 2.046 277 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 277 L C 1.867 178.390 176.870 -0.578 0.000 1.077 277 L CA 1.762 56.021 54.840 -0.968 0.000 0.747 277 L CB -0.471 40.827 42.059 -1.269 0.000 0.896 277 L HN -0.051 nan 8.230 nan 0.000 0.432 278 E N -1.002 119.019 120.200 -0.299 0.000 2.110 278 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 278 E C 2.234 178.748 176.600 -0.144 0.000 0.988 278 E CA 1.015 57.349 56.400 -0.110 0.000 0.804 278 E CB -0.147 29.551 29.700 -0.003 0.000 0.745 278 E HN 0.254 nan 8.360 nan 0.000 0.458 279 R N 1.002 121.399 120.500 -0.171 0.000 2.081 279 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 279 R C 1.965 178.147 176.300 -0.197 0.000 1.131 279 R CA 1.552 57.569 56.100 -0.138 0.000 0.960 279 R CB -0.236 30.003 30.300 -0.102 0.000 0.856 279 R HN 0.176 nan 8.270 nan 0.000 0.436 280 M N -0.748 118.602 119.600 -0.416 0.000 2.254 280 M HA -0.094 4.386 4.480 -0.000 0.000 0.265 280 M C 1.977 178.048 176.300 -0.383 0.000 1.066 280 M CA 1.043 55.930 55.300 -0.689 0.000 1.123 280 M CB 0.017 31.776 32.600 -1.402 0.000 1.388 280 M HN -0.029 nan 8.290 nan 0.000 0.425 281 V N 0.604 120.338 119.914 -0.301 0.000 2.427 281 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 281 V C 1.978 178.045 176.094 -0.046 0.000 1.051 281 V CA 1.819 64.033 62.300 -0.144 0.000 1.048 281 V CB -0.668 31.092 31.823 -0.105 0.000 0.666 281 V HN 0.480 nan 8.190 nan 0.000 0.456 282 E N -0.194 119.980 120.200 -0.045 0.000 2.110 282 E HA -0.178 4.171 4.350 -0.000 0.000 0.193 282 E C 2.243 178.875 176.600 0.054 0.000 0.988 282 E CA 1.445 57.846 56.400 0.002 0.000 0.804 282 E CB -0.200 29.497 29.700 -0.004 0.000 0.745 282 E HN 0.448 nan 8.360 nan 0.000 0.458 283 V N 1.326 121.292 119.914 0.086 0.000 2.295 283 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 283 V C 2.219 178.446 176.094 0.221 0.000 1.049 283 V CA 1.578 63.988 62.300 0.183 0.000 1.024 283 V CB -0.364 31.651 31.823 0.320 0.000 0.648 283 V HN 0.262 nan 8.190 nan 0.000 0.447 284 I N -0.216 120.489 120.570 0.226 0.000 2.179 284 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 284 I C 2.563 178.795 176.117 0.192 0.000 1.088 284 I CA 1.745 63.175 61.300 0.217 0.000 1.357 284 I CB -0.436 37.660 38.000 0.160 0.000 1.051 284 I HN 0.374 nan 8.210 nan 0.000 0.409 285 E N 0.843 121.111 120.200 0.113 0.000 2.077 285 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 285 E C 2.348 178.994 176.600 0.077 0.000 0.989 285 E CA 1.268 57.713 56.400 0.075 0.000 0.800 285 E CB -0.186 29.533 29.700 0.032 0.000 0.746 285 E HN 0.526 nan 8.360 nan 0.000 0.452 286 A N 1.159 124.036 122.820 0.094 0.000 1.877 286 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 286 A C 2.004 179.644 177.584 0.094 0.000 1.186 286 A CA 1.275 53.361 52.037 0.081 0.000 0.620 286 A CB -0.836 18.217 19.000 0.089 0.000 0.822 286 A HN 0.368 nan 8.150 nan 0.000 0.443 287 F N 1.589 121.558 119.950 0.032 0.000 2.126 287 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 287 F C 1.825 177.635 175.800 0.018 0.000 1.096 287 F CA 2.159 60.176 58.000 0.027 0.000 1.255 287 F CB -0.281 38.737 39.000 0.030 0.000 0.997 287 F HN 0.208 nan 8.300 nan 0.000 0.479 288 N N 0.501 119.201 118.700 0.000 0.000 2.453 288 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 288 N C 1.527 176.948 175.510 -0.148 0.000 1.041 288 N CA 0.826 53.815 53.050 -0.101 0.000 0.900 288 N CB -0.316 38.201 38.487 0.050 0.000 0.961 288 N HN 0.438 nan 8.380 nan 0.000 0.443 289 R N -0.659 119.775 120.500 -0.110 0.000 2.317 289 R HA 0.151 4.491 4.340 -0.000 0.000 0.208 289 R C 0.820 177.048 176.300 -0.120 0.000 0.914 289 R CA 0.501 56.547 56.100 -0.089 0.000 1.060 289 R CB 0.389 30.663 30.300 -0.042 0.000 1.015 289 R HN 0.167 nan 8.270 nan 0.000 0.498 290 G N 1.465 110.143 108.800 -0.202 0.000 2.157 290 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.239 290 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.239 290 G C -0.220 174.615 174.900 -0.108 0.000 0.982 290 G CA 0.003 44.986 45.100 -0.195 0.000 0.650 290 G HN 0.386 nan 8.290 nan 0.000 0.527 291 D N 0.652 121.014 120.400 -0.063 0.000 2.472 291 D HA 0.175 4.815 4.640 -0.000 0.000 0.248 291 D C 1.276 177.594 176.300 0.030 0.000 1.174 291 D CA 0.140 54.139 54.000 -0.002 0.000 0.883 291 D CB 0.605 41.420 40.800 0.027 0.000 1.149 291 D HN 0.173 nan 8.370 nan 0.000 0.488 292 K N 1.834 122.252 120.400 0.031 0.000 2.404 292 K HA -0.004 4.316 4.320 -0.000 0.000 0.194 292 K C 1.557 178.195 176.600 0.064 0.000 1.023 292 K CA 0.102 56.421 56.287 0.052 0.000 1.094 292 K CB 0.188 32.708 32.500 0.033 0.000 0.841 292 K HN 0.438 nan 8.250 nan 0.000 0.523 293 S N -0.066 115.670 115.700 0.060 0.000 2.522 293 S HA -0.006 4.464 4.470 -0.000 0.000 0.227 293 S C 1.028 175.673 174.600 0.075 0.000 0.986 293 S CA -0.201 58.033 58.200 0.057 0.000 0.929 293 S CB -0.527 62.701 63.200 0.046 0.000 0.769 293 S HN 0.034 nan 8.310 nan 0.000 0.529 294 V N -0.496 119.483 119.914 0.108 0.000 2.960 294 V HA 0.912 5.032 4.120 -0.000 0.000 0.315 294 V C -0.493 175.699 176.094 0.163 0.000 1.087 294 V CA -0.329 62.047 62.300 0.126 0.000 0.982 294 V CB 1.496 33.410 31.823 0.151 0.000 1.039 294 V HN 0.389 nan 8.190 nan 0.000 0.437 295 T N -0.394 114.225 114.554 0.107 0.000 2.886 295 T HA 0.712 5.062 4.350 -0.000 0.000 0.292 295 T C -0.684 173.943 174.700 -0.122 0.000 1.012 295 T CA -0.466 61.691 62.100 0.095 0.000 0.982 295 T CB 0.886 69.808 68.868 0.090 0.000 1.018 295 T HN 1.022 nan 8.240 nan 0.000 0.451 296 c N 2.928 121.272 118.600 -0.427 0.000 2.498 296 c HA 1.002 5.572 4.570 -0.000 0.000 0.316 296 c C 0.311 174.139 174.090 -0.437 0.000 1.209 296 c CA -0.408 55.482 56.329 -0.732 0.000 1.518 296 c CB 0.969 42.599 42.510 -1.468 0.000 2.147 296 c HN 1.299 nan 8.230 nan 0.000 0.483 297 S N 0.000 115.574 115.700 -0.209 0.000 2.498 297 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 297 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 297 S CB 0.000 63.300 63.200 0.166 0.000 0.593 297 S HN 0.000 nan 8.310 nan 0.000 0.517