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 1sp4_1_B DATA FIRST_RESID 49 DATA SEQUENCE RVNVEVSAED MLTccGGEcG DGCNGGFPSG AWNFWTKKGL VSGGLYNSHV DATA SEQUENCE GcRPYSIPPc EHHVNGSRPP cTGEGDTPKc NKTcEPGYSP SYKEDKHFGc DATA SEQUENCE SSYSVANNEK EIMAEIYKNG PVEGAFSVYS DFLLYKSGVY QHVSGEIMGG DATA SEQUENCE HAIRILGWGV ENGTPYWLVG NSWNTDWGDN GFFKILRGQD HCGIESEIVA DATA SEQUENCE GMPcT 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 49 R HA 0.000 nan 4.340 nan 0.000 0.208 49 R C 0.000 176.339 176.300 0.065 0.000 0.893 49 R CA 0.000 56.131 56.100 0.052 0.000 0.921 49 R CB 0.000 30.335 30.300 0.058 0.000 0.687 50 V N 1.836 121.782 119.914 0.054 0.000 2.610 50 V HA 0.319 4.439 4.120 -0.000 0.000 0.288 50 V C -1.320 174.774 176.094 0.001 0.000 1.055 50 V CA -0.969 61.356 62.300 0.042 0.000 0.902 50 V CB 1.256 33.112 31.823 0.056 0.000 1.030 50 V HN 0.251 nan 8.190 nan 0.000 0.448 51 N N 3.017 121.715 118.700 -0.003 0.000 2.706 51 N HA 0.573 5.313 4.740 -0.000 0.000 0.240 51 N C -1.192 174.297 175.510 -0.036 0.000 1.039 51 N CA -0.310 52.729 53.050 -0.019 0.000 0.888 51 N CB 1.722 40.208 38.487 -0.002 0.000 1.128 51 N HN 0.608 nan 8.380 nan 0.000 0.512 52 V N 2.225 122.085 119.914 -0.091 0.000 2.680 52 V HA 0.478 4.598 4.120 -0.000 0.000 0.309 52 V C -0.503 175.516 176.094 -0.124 0.000 1.052 52 V CA -0.845 61.388 62.300 -0.112 0.000 0.908 52 V CB 1.834 33.526 31.823 -0.219 0.000 1.001 52 V HN 0.612 nan 8.190 nan 0.000 0.431 53 E N 4.001 124.147 120.200 -0.090 0.000 1.941 53 E HA 0.361 4.711 4.350 -0.000 0.000 0.275 53 E C -0.575 175.951 176.600 -0.123 0.000 1.113 53 E CA -0.162 56.180 56.400 -0.096 0.000 0.878 53 E CB 0.881 30.545 29.700 -0.061 0.000 1.070 53 E HN 0.627 nan 8.360 nan 0.000 0.399 54 V N 3.620 123.433 119.914 -0.169 0.000 2.655 54 V HA -0.041 4.079 4.120 -0.000 0.000 0.300 54 V C 0.613 176.617 176.094 -0.150 0.000 1.044 54 V CA -0.031 62.160 62.300 -0.182 0.000 1.095 54 V CB 1.397 33.057 31.823 -0.273 0.000 0.952 54 V HN 0.618 nan 8.190 nan 0.000 0.485 55 S N 3.948 119.583 115.700 -0.108 0.000 2.488 55 S HA 0.320 4.790 4.470 -0.000 0.000 0.278 55 S C 1.194 175.751 174.600 -0.071 0.000 1.259 55 S CA -0.121 58.038 58.200 -0.069 0.000 1.061 55 S CB 0.935 64.118 63.200 -0.030 0.000 0.910 55 S HN 0.957 nan 8.310 nan 0.000 0.491 56 A N 4.364 127.136 122.820 -0.081 0.000 2.014 56 A HA 0.044 4.364 4.320 -0.000 0.000 0.218 56 A C 1.920 179.527 177.584 0.039 0.000 1.163 56 A CA 1.373 53.349 52.037 -0.102 0.000 0.652 56 A CB -0.623 18.211 19.000 -0.277 0.000 0.808 56 A HN 0.864 nan 8.150 nan 0.000 0.449 57 E N 0.551 120.835 120.200 0.140 0.000 2.051 57 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 57 E C 1.597 178.248 176.600 0.085 0.000 0.991 57 E CA 1.626 58.126 56.400 0.167 0.000 0.799 57 E CB -0.254 29.526 29.700 0.134 0.000 0.748 57 E HN 0.493 nan 8.360 nan 0.000 0.449 58 D N -0.915 119.535 120.400 0.083 0.000 2.117 58 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 58 D C 1.883 178.231 176.300 0.080 0.000 0.987 58 D CA 1.391 55.468 54.000 0.128 0.000 0.829 58 D CB -0.133 40.755 40.800 0.146 0.000 0.961 58 D HN 0.252 nan 8.370 nan 0.000 0.460 59 M N -0.334 119.273 119.600 0.012 0.000 2.099 59 M HA -0.035 4.445 4.480 -0.000 0.000 0.262 59 M C 1.855 178.033 176.300 -0.202 0.000 1.067 59 M CA 1.149 56.378 55.300 -0.117 0.000 1.124 59 M CB -0.536 32.001 32.600 -0.104 0.000 1.353 59 M HN 0.146 nan 8.290 nan 0.000 0.410 60 L N -0.293 120.873 121.223 -0.094 0.000 2.046 60 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 60 L C 2.314 179.129 176.870 -0.092 0.000 1.077 60 L CA 2.574 57.369 54.840 -0.075 0.000 0.747 60 L CB -1.154 40.923 42.059 0.030 0.000 0.896 60 L HN 0.663 nan 8.230 nan 0.000 0.432 61 T N -5.160 109.357 114.554 -0.063 0.000 3.009 61 T HA -0.067 4.283 4.350 -0.000 0.000 0.258 61 T C 1.739 176.394 174.700 -0.074 0.000 1.063 61 T CA 0.928 62.994 62.100 -0.056 0.000 1.139 61 T CB -1.041 67.814 68.868 -0.022 0.000 0.890 61 T HN 0.392 nan 8.240 nan 0.000 0.471 62 c N 0.532 119.077 118.600 -0.093 0.000 2.912 62 c HA 0.394 4.964 4.570 -0.000 0.000 0.274 62 c C 2.952 176.882 174.090 -0.266 0.000 1.248 62 c CA -0.720 55.572 56.329 -0.061 0.000 1.694 62 c CB -1.518 41.088 42.510 0.160 0.000 2.024 62 c HN 0.794 nan 8.230 nan 0.000 0.605 63 c N 1.100 119.293 118.600 -0.679 0.000 2.429 63 c HA 0.340 4.910 4.570 -0.000 0.000 0.277 63 c C 1.864 175.791 174.090 -0.271 0.000 1.262 63 c CA 1.857 57.642 56.329 -0.907 0.000 1.733 63 c CB -1.506 40.434 42.510 -0.952 0.000 2.010 63 c HN 0.807 nan 8.230 nan 0.000 0.483 64 G N -0.830 107.865 108.800 -0.175 0.000 2.542 64 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.235 64 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.235 64 G C 0.784 175.668 174.900 -0.025 0.000 1.286 64 G CA 0.107 45.169 45.100 -0.063 0.000 0.904 64 G HN 1.174 nan 8.290 nan 0.000 0.577 65 G N -0.160 108.655 108.800 0.025 0.000 2.462 65 G HA2 0.022 3.982 3.960 -0.000 0.000 0.220 65 G HA3 0.022 3.982 3.960 -0.000 0.000 0.220 65 G C 1.409 176.392 174.900 0.140 0.000 1.121 65 G CA 1.942 47.084 45.100 0.070 0.000 0.758 65 G HN 1.297 nan 8.290 nan 0.000 0.559 66 E N -0.583 119.692 120.200 0.126 0.000 2.268 66 E HA -0.080 4.270 4.350 -0.000 0.000 0.195 66 E C 1.788 178.543 176.600 0.259 0.000 0.995 66 E CA 1.229 57.737 56.400 0.179 0.000 0.836 66 E CB -0.503 29.296 29.700 0.166 0.000 0.763 66 E HN 0.290 nan 8.360 nan 0.000 0.491 67 c N -0.195 118.490 118.600 0.142 0.000 2.906 67 c HA 0.664 5.234 4.570 -0.000 0.000 0.274 67 c C 1.260 175.238 174.090 -0.187 0.000 1.257 67 c CA 0.233 56.608 56.329 0.077 0.000 1.695 67 c CB -0.823 41.635 42.510 -0.086 0.000 1.958 67 c HN 0.756 nan 8.230 nan 0.000 0.619 68 G N 1.133 109.842 108.800 -0.151 0.000 2.785 68 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.218 68 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.218 68 G C -0.809 173.950 174.900 -0.235 0.000 1.251 68 G CA 0.344 45.131 45.100 -0.521 0.000 1.129 68 G HN 0.213 nan 8.290 nan 0.000 0.573 69 D N 0.902 121.142 120.400 -0.267 0.000 2.879 69 D HA 0.567 5.207 4.640 -0.000 0.000 0.351 69 D C 1.203 177.426 176.300 -0.128 0.000 1.239 69 D CA 1.743 55.653 54.000 -0.149 0.000 0.771 69 D CB -0.060 40.673 40.800 -0.112 0.000 1.176 69 D HN 1.689 nan 8.370 nan 0.000 0.496 70 G N 0.437 109.158 108.800 -0.131 0.000 2.672 70 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.324 70 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.324 70 G C 1.545 176.395 174.900 -0.082 0.000 1.286 70 G CA 0.459 45.499 45.100 -0.099 0.000 1.004 70 G HN 0.497 nan 8.290 nan 0.000 0.548 71 C N 1.139 120.405 119.300 -0.057 0.000 2.466 71 C HA 0.104 4.564 4.460 -0.000 0.000 0.283 71 C C 2.125 177.085 174.990 -0.050 0.000 1.472 71 C CA 1.202 60.196 59.018 -0.041 0.000 1.765 71 C CB -1.959 25.760 27.740 -0.034 0.000 1.724 71 C HN 0.567 nan 8.230 nan 0.000 0.560 72 N N 0.290 118.948 118.700 -0.069 0.000 2.295 72 N HA 0.386 5.126 4.740 -0.000 0.000 0.221 72 N C 0.527 175.979 175.510 -0.097 0.000 1.129 72 N CA 0.570 53.577 53.050 -0.072 0.000 0.836 72 N CB 0.285 38.732 38.487 -0.066 0.000 1.040 72 N HN 0.528 nan 8.380 nan 0.000 0.494 73 G N -1.196 107.537 108.800 -0.112 0.000 2.699 73 G HA2 0.253 4.213 3.960 -0.000 0.000 0.686 73 G HA3 0.253 4.213 3.960 -0.000 0.000 0.686 73 G C -0.283 174.447 174.900 -0.283 0.000 1.301 73 G CA -0.740 44.270 45.100 -0.151 0.000 0.816 73 G HN 0.471 nan 8.290 nan 0.000 0.595 74 G N -1.292 107.294 108.800 -0.356 0.000 2.650 74 G HA2 0.809 4.769 3.960 -0.000 0.000 0.310 74 G HA3 0.809 4.769 3.960 -0.000 0.000 0.310 74 G C -1.539 172.993 174.900 -0.613 0.000 1.270 74 G CA -0.402 44.288 45.100 -0.683 0.000 0.810 74 G HN 1.174 nan 8.290 nan 0.000 0.493 75 F N 0.480 120.434 119.950 0.006 0.000 2.427 75 F HA 0.500 5.027 4.527 -0.000 0.000 0.348 75 F C -1.710 174.122 175.800 0.054 0.000 1.125 75 F CA -2.513 55.502 58.000 0.024 0.000 0.989 75 F CB 2.014 41.032 39.000 0.030 0.000 1.165 75 F HN 0.118 nan 8.300 nan 0.000 0.442 76 P HA -0.206 nan 4.420 nan 0.000 0.214 76 P C 1.759 179.254 177.300 0.324 0.000 1.163 76 P CA 2.288 65.521 63.100 0.222 0.000 0.889 76 P CB 0.131 31.921 31.700 0.150 0.000 0.790 77 S N -1.181 114.659 115.700 0.234 0.000 2.419 77 S HA -0.080 4.390 4.470 -0.000 0.000 0.233 77 S C 2.295 177.063 174.600 0.280 0.000 1.016 77 S CA 1.339 59.667 58.200 0.214 0.000 0.974 77 S CB -1.869 61.391 63.200 0.100 0.000 0.786 77 S HN 0.213 nan 8.310 nan 0.000 0.492 78 G N 1.452 110.422 108.800 0.284 0.000 2.422 78 G HA2 0.088 4.048 3.960 -0.000 0.000 0.218 78 G HA3 0.088 4.048 3.960 -0.000 0.000 0.218 78 G C 1.647 176.708 174.900 0.268 0.000 1.146 78 G CA 0.737 46.004 45.100 0.278 0.000 0.769 78 G HN 0.770 nan 8.290 nan 0.000 0.547 79 A N 0.214 123.177 122.820 0.238 0.000 1.898 79 A HA 0.000 4.320 4.320 -0.000 0.000 0.216 79 A C 2.156 179.850 177.584 0.184 0.000 1.181 79 A CA 1.417 53.539 52.037 0.141 0.000 0.620 79 A CB -0.656 18.348 19.000 0.007 0.000 0.819 79 A HN 0.472 nan 8.150 nan 0.000 0.442 80 W N 0.401 121.787 121.300 0.144 0.000 2.402 80 W HA -0.080 4.580 4.660 0.000 0.000 0.286 80 W C 2.050 178.738 176.519 0.282 0.000 1.221 80 W CA 1.124 58.593 57.345 0.206 0.000 1.257 80 W CB -0.434 29.091 29.460 0.109 0.000 1.120 80 W HN 0.305 nan 8.180 nan 0.000 0.551 81 N N -0.366 118.588 118.700 0.422 0.000 2.166 81 N HA -0.193 4.547 4.740 -0.000 0.000 0.186 81 N C 1.522 177.222 175.510 0.318 0.000 1.019 81 N CA 1.276 54.514 53.050 0.314 0.000 0.856 81 N CB -1.015 37.624 38.487 0.253 0.000 0.993 81 N HN 0.090 nan 8.380 nan 0.000 0.426 82 F N -0.078 119.979 119.950 0.179 0.000 2.134 82 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 82 F C 2.125 178.030 175.800 0.175 0.000 1.097 82 F CA 1.116 59.200 58.000 0.141 0.000 1.264 82 F CB -0.476 38.580 39.000 0.093 0.000 1.001 82 F HN 0.134 nan 8.300 nan 0.000 0.479 83 W N 1.658 122.982 121.300 0.040 0.000 2.342 83 W HA -0.228 4.432 4.660 -0.000 0.000 0.297 83 W C 2.574 179.054 176.519 -0.065 0.000 1.213 83 W CA 3.039 60.318 57.345 -0.110 0.000 1.251 83 W CB -0.969 28.424 29.460 -0.111 0.000 1.136 83 W HN 0.181 nan 8.180 nan 0.000 0.526 84 T N -2.626 111.968 114.554 0.067 0.000 3.014 84 T HA 0.023 4.373 4.350 -0.000 0.000 0.263 84 T C 1.720 176.450 174.700 0.051 0.000 1.078 84 T CA 1.260 63.333 62.100 -0.044 0.000 1.135 84 T CB -0.092 68.781 68.868 0.007 0.000 0.895 84 T HN 0.023 nan 8.240 nan 0.000 0.480 85 K N 0.587 121.007 120.400 0.033 0.000 2.099 85 K HA 0.258 4.578 4.320 -0.000 0.000 0.203 85 K C 2.246 178.868 176.600 0.037 0.000 1.047 85 K CA 0.639 56.946 56.287 0.034 0.000 0.963 85 K CB 0.273 32.800 32.500 0.045 0.000 0.759 85 K HN 0.055 nan 8.250 nan 0.000 0.451 86 K N -0.485 119.756 120.400 -0.265 0.000 2.360 86 K HA 0.237 4.557 4.320 -0.000 0.000 0.196 86 K C 0.334 176.558 176.600 -0.626 0.000 1.049 86 K CA 0.634 56.703 56.287 -0.364 0.000 1.049 86 K CB 1.248 33.267 32.500 -0.801 0.000 0.881 86 K HN 0.332 nan 8.250 nan 0.000 0.542 87 G N 1.694 110.025 108.800 -0.782 0.000 2.860 87 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.553 87 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.553 87 G C -0.899 173.699 174.900 -0.503 0.000 1.439 87 G CA -0.740 43.753 45.100 -1.012 0.000 0.879 87 G HN 0.114 nan 8.290 nan 0.000 0.545 88 L N -0.282 120.797 121.223 -0.241 0.000 2.422 88 L HA 0.689 5.029 4.340 -0.000 0.000 0.264 88 L C 0.915 177.728 176.870 -0.095 0.000 0.984 88 L CA -1.306 53.480 54.840 -0.090 0.000 0.819 88 L CB 2.089 44.145 42.059 -0.005 0.000 1.330 88 L HN 0.976 nan 8.230 nan 0.000 0.410 89 V N -0.806 119.024 119.914 -0.139 0.000 3.295 89 V HA 0.631 4.751 4.120 -0.000 0.000 0.308 89 V C 0.565 176.639 176.094 -0.033 0.000 1.068 89 V CA -0.613 61.619 62.300 -0.114 0.000 1.062 89 V CB 1.413 33.086 31.823 -0.250 0.000 1.162 89 V HN 0.877 nan 8.190 nan 0.000 0.456 90 S N 0.143 115.831 115.700 -0.020 0.000 2.603 90 S HA 0.767 5.237 4.470 -0.000 0.000 0.268 90 S C 0.193 174.716 174.600 -0.129 0.000 1.317 90 S CA 0.094 58.256 58.200 -0.063 0.000 1.012 90 S CB 0.846 64.031 63.200 -0.026 0.000 0.926 90 S HN 2.365 nan 8.310 nan 0.000 0.539 91 G N -0.093 108.641 108.800 -0.110 0.000 2.289 91 G HA2 0.529 4.488 3.960 -0.000 0.000 0.315 91 G HA3 0.529 4.488 3.960 -0.000 0.000 0.315 91 G C -0.258 174.605 174.900 -0.062 0.000 1.587 91 G CA -0.365 44.676 45.100 -0.097 0.000 0.949 91 G HN 0.993 nan 8.290 nan 0.000 0.626 92 G N 0.121 108.892 108.800 -0.048 0.000 2.574 92 G HA2 0.652 4.612 3.960 -0.000 0.000 0.248 92 G HA3 0.652 4.612 3.960 -0.000 0.000 0.248 92 G C 0.560 175.470 174.900 0.017 0.000 1.422 92 G CA -1.030 44.058 45.100 -0.021 0.000 1.051 92 G HN 0.749 nan 8.290 nan 0.000 0.560 93 L N -0.862 120.381 121.223 0.033 0.000 2.474 93 L HA 0.145 4.485 4.340 -0.000 0.000 0.259 93 L C 0.404 177.357 176.870 0.138 0.000 1.232 93 L CA -0.720 54.176 54.840 0.093 0.000 0.821 93 L CB 0.296 42.407 42.059 0.086 0.000 1.108 93 L HN 0.510 nan 8.230 nan 0.000 0.495 94 Y N 3.865 124.224 120.300 0.099 0.000 2.805 94 Y HA -0.154 4.397 4.550 0.000 0.000 0.331 94 Y C 0.952 176.857 175.900 0.007 0.000 1.241 94 Y CA -0.259 57.877 58.100 0.060 0.000 1.546 94 Y CB -0.239 38.265 38.460 0.073 0.000 1.248 94 Y HN 0.761 nan 8.280 nan 0.000 0.559 95 N N 2.510 120.842 118.700 -0.612 0.000 2.689 95 N HA -0.308 4.432 4.740 -0.000 0.000 0.263 95 N C -0.106 175.294 175.510 -0.184 0.000 0.987 95 N CA 1.278 54.010 53.050 -0.530 0.000 0.782 95 N CB -1.654 36.424 38.487 -0.682 0.000 0.903 95 N HN 0.671 nan 8.380 nan 0.000 0.547 96 S N -2.063 113.570 115.700 -0.111 0.000 2.492 96 S HA 0.007 4.477 4.470 -0.000 0.000 0.218 96 S C 0.592 175.256 174.600 0.106 0.000 1.016 96 S CA 0.324 58.536 58.200 0.020 0.000 0.916 96 S CB -0.475 62.736 63.200 0.017 0.000 0.791 96 S HN 0.604 nan 8.310 nan 0.000 0.513 97 H N -0.053 118.988 119.070 -0.048 0.000 2.820 97 H HA -0.104 4.451 4.556 -0.000 0.000 0.295 97 H C -0.891 174.434 175.328 -0.005 0.000 1.187 97 H CA 0.754 56.784 56.048 -0.030 0.000 1.144 97 H CB -2.050 27.701 29.762 -0.017 0.000 1.354 97 H HN 0.320 nan 8.280 nan 0.000 0.395 98 V N 0.207 120.147 119.914 0.044 0.000 2.370 98 V HA 0.588 4.708 4.120 -0.000 0.000 0.283 98 V C 1.102 177.163 176.094 -0.056 0.000 1.023 98 V CA 0.613 62.933 62.300 0.033 0.000 0.857 98 V CB 1.552 33.392 31.823 0.028 0.000 0.985 98 V HN 0.850 nan 8.190 nan 0.000 0.443 99 G N 3.336 112.073 108.800 -0.105 0.000 2.796 99 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.571 99 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.571 99 G C 0.801 175.186 174.900 -0.858 0.000 1.370 99 G CA -0.081 44.752 45.100 -0.445 0.000 0.856 99 G HN 1.064 nan 8.290 nan 0.000 0.538 100 c N -0.083 117.891 118.600 -1.045 0.000 2.453 100 c HA 0.266 4.836 4.570 -0.000 0.000 0.277 100 c C 1.509 175.452 174.090 -0.245 0.000 1.262 100 c CA 1.803 57.714 56.329 -0.696 0.000 1.718 100 c CB -0.933 41.361 42.510 -0.360 0.000 2.031 100 c HN 0.595 nan 8.230 nan 0.000 0.480 101 R N 0.385 120.789 120.500 -0.160 0.000 2.629 101 R HA 0.313 4.653 4.340 -0.000 0.000 0.275 101 R C -2.793 173.484 176.300 -0.039 0.000 1.719 101 R CA -1.325 54.744 56.100 -0.052 0.000 1.472 101 R CB 1.303 31.625 30.300 0.037 0.000 1.237 101 R HN 0.327 nan 8.270 nan 0.000 0.589 102 P HA -0.113 nan 4.420 nan 0.000 0.271 102 P C -0.794 176.548 177.300 0.069 0.000 1.233 102 P CA -0.233 62.852 63.100 -0.025 0.000 0.789 102 P CB 0.434 32.069 31.700 -0.108 0.000 0.951 103 Y N 1.240 121.528 120.300 -0.021 0.000 2.526 103 Y HA 0.081 4.631 4.550 -0.000 0.000 0.330 103 Y C 1.500 177.463 175.900 0.105 0.000 1.156 103 Y CA 0.326 58.445 58.100 0.032 0.000 1.419 103 Y CB 0.305 38.796 38.460 0.052 0.000 1.250 103 Y HN 0.329 nan 8.280 nan 0.000 0.540 104 S N 4.337 119.884 115.700 -0.255 0.000 2.556 104 S HA 0.288 4.757 4.470 -0.000 0.000 0.216 104 S C 0.069 174.564 174.600 -0.175 0.000 0.970 104 S CA -0.178 57.947 58.200 -0.124 0.000 0.912 104 S CB -0.445 62.680 63.200 -0.125 0.000 0.790 104 S HN 0.492 nan 8.310 nan 0.000 0.504 105 I N 3.473 123.680 120.570 -0.605 0.000 2.321 105 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 105 I C -2.487 173.353 176.117 -0.461 0.000 0.998 105 I CA -2.796 58.208 61.300 -0.494 0.000 1.227 105 I CB 1.523 39.182 38.000 -0.567 0.000 1.368 105 I HN -0.001 nan 8.210 nan 0.000 0.466 106 P HA 0.107 nan 4.420 nan 0.000 0.267 106 P C -2.458 174.584 177.300 -0.430 0.000 1.200 106 P CA -0.944 61.525 63.100 -1.051 0.000 0.772 106 P CB -0.475 30.747 31.700 -0.796 0.000 0.855 107 P HA 0.154 nan 4.420 nan 0.000 0.274 107 P C -0.501 176.723 177.300 -0.127 0.000 1.231 107 P CA -0.081 62.977 63.100 -0.071 0.000 0.790 107 P CB 0.510 32.221 31.700 0.017 0.000 0.951 108 c N -0.750 117.767 118.600 -0.139 0.000 3.340 108 c HA 0.529 5.099 4.570 -0.000 0.000 0.333 108 c C -0.541 173.381 174.090 -0.279 0.000 1.464 108 c CA -0.914 55.267 56.329 -0.247 0.000 1.337 108 c CB 1.251 43.544 42.510 -0.362 0.000 1.740 108 c HN 0.409 nan 8.230 nan 0.000 0.450 109 E N 1.244 121.276 120.200 -0.281 0.000 2.152 109 E HA 0.249 4.599 4.350 -0.000 0.000 0.285 109 E C -0.524 175.846 176.600 -0.383 0.000 1.043 109 E CA 0.216 56.497 56.400 -0.199 0.000 0.839 109 E CB 0.171 29.800 29.700 -0.118 0.000 1.069 109 E HN 0.614 nan 8.360 nan 0.000 0.399 110 H N 4.068 123.000 119.070 -0.230 0.000 2.787 110 H HA 0.099 4.655 4.556 -0.000 0.000 0.275 110 H C 0.092 175.194 175.328 -0.377 0.000 1.183 110 H CA -0.247 55.452 56.048 -0.583 0.000 1.290 110 H CB 0.082 29.430 29.762 -0.691 0.000 1.438 110 H HN 0.576 nan 8.280 nan 0.000 0.487 111 H N -0.263 118.741 119.070 -0.110 0.000 2.899 111 H HA -0.159 4.397 4.556 -0.000 0.000 0.282 111 H C 0.163 175.568 175.328 0.128 0.000 1.198 111 H CA 0.916 56.966 56.048 0.002 0.000 1.140 111 H CB -2.090 27.678 29.762 0.012 0.000 1.317 111 H HN 0.419 nan 8.280 nan 0.000 0.375 112 V N -3.414 116.586 119.914 0.142 0.000 3.202 112 V HA 0.620 4.740 4.120 -0.000 0.000 0.306 112 V C 0.044 176.168 176.094 0.051 0.000 1.283 112 V CA -1.321 61.056 62.300 0.128 0.000 1.065 112 V CB 2.697 34.628 31.823 0.181 0.000 1.079 112 V HN 0.060 nan 8.190 nan 0.000 0.448 113 N N 0.822 119.546 118.700 0.041 0.000 2.408 113 N HA 0.820 5.560 4.740 -0.000 0.000 0.280 113 N C 0.020 175.544 175.510 0.023 0.000 1.002 113 N CA 0.509 53.569 53.050 0.017 0.000 0.907 113 N CB 1.925 40.419 38.487 0.011 0.000 1.161 113 N HN 1.267 nan 8.380 nan 0.000 0.488 114 G N -0.483 108.324 108.800 0.011 0.000 2.947 114 G HA2 0.264 4.224 3.960 -0.000 0.000 0.293 114 G HA3 0.264 4.224 3.960 -0.000 0.000 0.293 114 G C 0.258 175.162 174.900 0.006 0.000 1.243 114 G CA -0.367 44.745 45.100 0.019 0.000 0.802 114 G HN 0.365 nan 8.290 nan 0.000 0.560 115 S N -1.160 114.546 115.700 0.010 0.000 2.503 115 S HA 0.248 4.718 4.470 -0.000 0.000 0.215 115 S C 1.003 175.599 174.600 -0.006 0.000 1.003 115 S CA -0.137 58.065 58.200 0.004 0.000 0.910 115 S CB 0.080 63.288 63.200 0.014 0.000 0.790 115 S HN 0.458 nan 8.310 nan 0.000 0.514 116 R N 1.940 122.433 120.500 -0.012 0.000 2.543 116 R HA 0.484 4.824 4.340 -0.000 0.000 0.268 116 R C -2.770 173.493 176.300 -0.061 0.000 1.067 116 R CA -2.093 53.988 56.100 -0.032 0.000 1.142 116 R CB -0.249 30.032 30.300 -0.033 0.000 1.110 116 R HN 0.183 nan 8.270 nan 0.000 0.549 117 P HA 0.103 nan 4.420 nan 0.000 0.272 117 P C -2.508 174.708 177.300 -0.141 0.000 1.230 117 P CA -1.350 61.691 63.100 -0.098 0.000 0.788 117 P CB -0.059 31.578 31.700 -0.104 0.000 0.949 118 P HA 0.091 nan 4.420 nan 0.000 0.275 118 P C -0.391 176.755 177.300 -0.257 0.000 1.227 118 P CA -0.177 62.804 63.100 -0.199 0.000 0.781 118 P CB 0.333 31.940 31.700 -0.155 0.000 0.906 119 c N 2.204 120.573 118.600 -0.385 0.000 2.676 119 c HA 0.206 4.776 4.570 -0.000 0.000 0.416 119 c C 1.724 175.636 174.090 -0.298 0.000 1.299 119 c CA 0.356 56.432 56.329 -0.422 0.000 2.048 119 c CB -0.587 41.508 42.510 -0.693 0.000 2.713 119 c HN 0.653 nan 8.230 nan 0.000 0.624 120 T N -1.179 113.239 114.554 -0.227 0.000 3.268 120 T HA 0.446 4.796 4.350 -0.000 0.000 0.258 120 T C 0.682 175.298 174.700 -0.140 0.000 0.966 120 T CA 0.391 62.392 62.100 -0.165 0.000 0.952 120 T CB -0.359 68.432 68.868 -0.128 0.000 1.132 120 T HN 1.595 nan 8.240 nan 0.000 0.536 121 G N 3.733 112.437 108.800 -0.160 0.000 2.261 121 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.220 121 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.220 121 G C -0.032 174.817 174.900 -0.084 0.000 0.572 121 G CA 0.209 45.240 45.100 -0.115 0.000 1.011 121 G HN 1.260 nan 8.290 nan 0.000 0.328 122 E N -0.504 119.654 120.200 -0.070 0.000 5.554 122 E HA -0.072 4.278 4.350 -0.000 0.000 0.416 122 E C 0.676 177.241 176.600 -0.059 0.000 0.455 122 E CA 1.334 57.703 56.400 -0.052 0.000 1.025 122 E CB -1.243 28.433 29.700 -0.040 0.000 0.733 122 E HN 1.701 nan 8.360 nan 0.000 0.361 123 G N 2.878 111.642 108.800 -0.060 0.000 3.135 123 G HA2 0.397 4.357 3.960 -0.000 0.000 0.159 123 G HA3 0.397 4.357 3.960 -0.000 0.000 0.159 123 G C -0.626 174.240 174.900 -0.057 0.000 1.244 123 G CA -0.318 44.744 45.100 -0.063 0.000 0.965 123 G HN 0.589 nan 8.290 nan 0.000 0.599 124 D N 0.738 121.102 120.400 -0.061 0.000 2.264 124 D HA 0.341 4.981 4.640 -0.000 0.000 0.249 124 D C -0.164 176.100 176.300 -0.060 0.000 1.070 124 D CA 0.338 54.304 54.000 -0.056 0.000 0.912 124 D CB 1.256 42.024 40.800 -0.053 0.000 1.193 124 D HN 0.080 nan 8.370 nan 0.000 0.427 125 T N 2.889 117.410 114.554 -0.054 0.000 2.814 125 T HA 0.308 4.658 4.350 -0.000 0.000 0.297 125 T C -1.902 172.763 174.700 -0.057 0.000 0.956 125 T CA -1.001 61.066 62.100 -0.055 0.000 1.123 125 T CB 0.805 69.642 68.868 -0.053 0.000 0.902 125 T HN 0.191 nan 8.240 nan 0.000 0.528 126 P HA 0.296 nan 4.420 nan 0.000 0.274 126 P C -0.105 177.165 177.300 -0.049 0.000 1.256 126 P CA -0.756 62.306 63.100 -0.064 0.000 0.795 126 P CB 0.632 32.282 31.700 -0.084 0.000 1.038 127 K N -0.243 120.130 120.400 -0.045 0.000 2.380 127 K HA 0.131 4.451 4.320 -0.000 0.000 0.267 127 K C 0.058 176.637 176.600 -0.035 0.000 0.990 127 K CA -0.207 56.056 56.287 -0.039 0.000 0.946 127 K CB 0.154 32.632 32.500 -0.038 0.000 0.937 127 K HN 0.444 nan 8.250 nan 0.000 0.491 128 c N 3.722 122.302 118.600 -0.033 0.000 2.252 128 c HA 0.209 4.779 4.570 -0.000 0.000 0.342 128 c C -0.239 173.817 174.090 -0.056 0.000 1.110 128 c CA -0.550 55.763 56.329 -0.026 0.000 1.581 128 c CB -2.070 40.431 42.510 -0.014 0.000 2.087 128 c HN 0.699 nan 8.230 nan 0.000 0.500 129 N N 3.445 122.103 118.700 -0.069 0.000 2.444 129 N HA 0.305 5.045 4.740 -0.000 0.000 0.262 129 N C -0.120 175.247 175.510 -0.238 0.000 0.974 129 N CA -0.227 52.754 53.050 -0.114 0.000 0.933 129 N CB 0.651 39.095 38.487 -0.071 0.000 1.137 129 N HN 0.604 nan 8.380 nan 0.000 0.498 130 K N 2.399 122.555 120.400 -0.407 0.000 3.006 130 K HA 0.122 4.442 4.320 -0.000 0.000 0.262 130 K C -0.467 175.719 176.600 -0.691 0.000 1.289 130 K CA -0.106 55.582 56.287 -0.998 0.000 1.245 130 K CB -0.397 31.570 32.500 -0.888 0.000 1.614 130 K HN 0.653 nan 8.250 nan 0.000 0.322 131 T N -3.208 111.178 114.554 -0.280 0.000 2.900 131 T HA 0.378 4.728 4.350 -0.000 0.000 0.303 131 T C 0.042 174.818 174.700 0.126 0.000 1.142 131 T CA -0.911 61.186 62.100 -0.005 0.000 1.007 131 T CB 1.047 69.908 68.868 -0.011 0.000 1.156 131 T HN 0.117 nan 8.240 nan 0.000 0.490 132 c N 2.247 120.952 118.600 0.175 0.000 2.362 132 c HA 0.632 5.202 4.570 -0.000 0.000 0.363 132 c C 1.081 175.231 174.090 0.101 0.000 1.220 132 c CA -0.769 55.646 56.329 0.144 0.000 2.379 132 c CB 0.310 42.963 42.510 0.238 0.000 2.351 132 c HN 1.092 nan 8.230 nan 0.000 0.582 133 E N 2.263 122.500 120.200 0.061 0.000 2.422 133 E HA 0.202 4.552 4.350 -0.000 0.000 0.260 133 E C -2.453 174.221 176.600 0.124 0.000 1.108 133 E CA -0.765 55.676 56.400 0.068 0.000 0.943 133 E CB -0.229 29.496 29.700 0.041 0.000 0.961 133 E HN 0.390 nan 8.360 nan 0.000 0.443 134 P HA 0.070 nan 4.420 nan 0.000 0.271 134 P C 0.593 177.964 177.300 0.118 0.000 1.220 134 P CA 0.799 63.959 63.100 0.100 0.000 0.768 134 P CB 0.895 32.638 31.700 0.071 0.000 0.848 135 G N 1.861 110.724 108.800 0.106 0.000 2.213 135 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.226 135 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.226 135 G C -0.243 174.729 174.900 0.119 0.000 0.992 135 G CA -0.254 44.900 45.100 0.090 0.000 0.632 135 G HN 0.574 nan 8.290 nan 0.000 0.511 136 Y N 2.131 122.457 120.300 0.044 0.000 2.299 136 Y HA 0.631 5.181 4.550 0.001 0.000 0.326 136 Y C 0.164 176.088 175.900 0.040 0.000 1.164 136 Y CA 0.190 58.316 58.100 0.045 0.000 1.234 136 Y CB 1.551 40.044 38.460 0.054 0.000 1.219 136 Y HN 0.140 nan 8.280 nan 0.000 0.497 137 S N 7.121 122.358 115.700 -0.771 0.000 2.541 137 S HA 0.472 4.942 4.470 -0.000 0.000 0.280 137 S C -2.592 171.505 174.600 -0.838 0.000 1.112 137 S CA -1.159 56.737 58.200 -0.508 0.000 0.925 137 S CB 2.038 65.075 63.200 -0.271 0.000 1.067 137 S HN 0.594 nan 8.310 nan 0.000 0.479 138 P HA 0.318 nan 4.420 nan 0.000 0.312 138 P C -0.228 177.119 177.300 0.078 0.000 1.308 138 P CA -0.492 62.559 63.100 -0.081 0.000 0.743 138 P CB 0.192 31.875 31.700 -0.029 0.000 1.364 139 S N -1.900 113.856 115.700 0.094 0.000 2.634 139 S HA 0.038 4.508 4.470 -0.000 0.000 0.261 139 S C 1.290 176.007 174.600 0.195 0.000 1.271 139 S CA -0.321 57.972 58.200 0.155 0.000 0.985 139 S CB -0.383 62.889 63.200 0.120 0.000 0.968 139 S HN 0.499 nan 8.310 nan 0.000 0.568 140 Y N 1.269 121.625 120.300 0.093 0.000 2.053 140 Y HA -0.203 4.347 4.550 -0.000 0.000 0.277 140 Y C 2.570 178.503 175.900 0.055 0.000 1.159 140 Y CA 2.344 60.487 58.100 0.072 0.000 1.125 140 Y CB -0.309 38.182 38.460 0.052 0.000 0.969 140 Y HN 0.697 nan 8.280 nan 0.000 0.492 141 K N 0.289 120.826 120.400 0.228 0.000 2.074 141 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 141 K C 1.589 178.199 176.600 0.017 0.000 1.048 141 K CA 2.195 58.553 56.287 0.117 0.000 0.926 141 K CB -0.201 32.394 32.500 0.158 0.000 0.713 141 K HN 0.612 nan 8.250 nan 0.000 0.444 142 E N -0.430 119.784 120.200 0.024 0.000 2.478 142 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 142 E C 0.670 177.239 176.600 -0.051 0.000 1.045 142 E CA 0.295 56.695 56.400 -0.001 0.000 0.868 142 E CB 0.164 29.873 29.700 0.014 0.000 0.885 142 E HN 0.213 nan 8.360 nan 0.000 0.505 143 D N 0.819 121.180 120.400 -0.065 0.000 2.328 143 D HA -0.006 4.634 4.640 -0.000 0.000 0.221 143 D C -0.100 176.053 176.300 -0.245 0.000 1.072 143 D CA 0.144 54.101 54.000 -0.071 0.000 0.850 143 D CB 0.286 41.142 40.800 0.092 0.000 0.922 143 D HN -0.213 nan 8.370 nan 0.000 0.516 144 K N 0.990 121.204 120.400 -0.310 0.000 2.339 144 K HA 0.127 4.447 4.320 -0.000 0.000 0.286 144 K C -0.319 175.983 176.600 -0.497 0.000 1.050 144 K CA -0.125 55.903 56.287 -0.432 0.000 0.956 144 K CB 0.656 32.859 32.500 -0.495 0.000 0.990 144 K HN 0.346 nan 8.250 nan 0.000 0.475 145 H N 3.272 122.181 119.070 -0.268 0.000 2.459 145 H HA 0.275 4.831 4.556 0.000 0.000 0.332 145 H C -0.410 174.778 175.328 -0.233 0.000 1.094 145 H CA -0.415 55.590 56.048 -0.072 0.000 1.224 145 H CB 0.701 30.519 29.762 0.093 0.000 1.449 145 H HN 0.313 nan 8.280 nan 0.000 0.484 146 F N 0.374 120.302 119.950 -0.035 0.000 2.458 146 F HA 0.408 4.935 4.527 -0.000 0.000 0.330 146 F C 1.149 176.455 175.800 -0.824 0.000 1.082 146 F CA -0.659 57.123 58.000 -0.362 0.000 0.995 146 F CB 1.673 40.509 39.000 -0.274 0.000 1.170 146 F HN 0.499 nan 8.300 nan 0.000 0.478 147 G N 0.135 108.053 108.800 -1.470 0.000 2.389 147 G HA2 0.354 4.314 3.960 -0.000 0.000 0.317 147 G HA3 0.354 4.314 3.960 -0.000 0.000 0.317 147 G C -0.212 174.289 174.900 -0.665 0.000 1.137 147 G CA -0.426 43.546 45.100 -1.880 0.000 0.870 147 G HN 0.907 nan 8.290 nan 0.000 0.496 148 c N 0.522 118.883 118.600 -0.398 0.000 2.926 148 c HA 0.485 5.055 4.570 -0.000 0.000 0.272 148 c C 1.228 175.285 174.090 -0.055 0.000 1.249 148 c CA 0.304 56.535 56.329 -0.163 0.000 1.691 148 c CB -1.515 40.940 42.510 -0.091 0.000 1.983 148 c HN 0.853 nan 8.230 nan 0.000 0.615 149 S N -1.050 114.643 115.700 -0.010 0.000 2.570 149 S HA 0.655 5.125 4.470 -0.000 0.000 0.270 149 S C -1.026 173.674 174.600 0.167 0.000 1.149 149 S CA -0.371 57.904 58.200 0.125 0.000 0.837 149 S CB 1.695 65.038 63.200 0.239 0.000 1.124 149 S HN 0.122 nan 8.310 nan 0.000 0.465 150 S N 1.150 116.955 115.700 0.175 0.000 2.619 150 S HA 0.798 5.268 4.470 -0.000 0.000 0.280 150 S C -1.501 173.147 174.600 0.080 0.000 1.150 150 S CA -0.682 57.578 58.200 0.100 0.000 0.978 150 S CB 0.429 63.757 63.200 0.213 0.000 1.041 150 S HN 1.274 nan 8.310 nan 0.000 0.485 151 Y N 0.314 120.606 120.300 -0.014 0.000 2.670 151 Y HA 0.809 5.359 4.550 -0.000 0.000 0.334 151 Y C -0.617 175.210 175.900 -0.122 0.000 1.185 151 Y CA -1.190 56.881 58.100 -0.049 0.000 1.053 151 Y CB 0.769 39.207 38.460 -0.036 0.000 1.298 151 Y HN 0.374 nan 8.280 nan 0.000 0.459 152 S N 0.980 116.774 115.700 0.157 0.000 2.509 152 S HA 0.689 5.159 4.470 -0.000 0.000 0.297 152 S C -0.900 173.760 174.600 0.100 0.000 1.118 152 S CA -0.781 57.447 58.200 0.046 0.000 1.074 152 S CB 1.711 64.921 63.200 0.016 0.000 1.038 152 S HN 0.527 nan 8.310 nan 0.000 0.498 153 V N 2.475 122.413 119.914 0.040 0.000 2.532 153 V HA 0.635 4.755 4.120 -0.000 0.000 0.295 153 V C 0.603 176.696 176.094 -0.002 0.000 1.041 153 V CA -0.863 61.456 62.300 0.031 0.000 0.926 153 V CB 1.379 33.211 31.823 0.015 0.000 0.992 153 V HN 1.033 nan 8.190 nan 0.000 0.457 154 A N 3.157 125.975 122.820 -0.002 0.000 2.406 154 A HA 0.216 4.536 4.320 -0.000 0.000 0.243 154 A C 0.709 178.293 177.584 0.000 0.000 1.082 154 A CA -0.175 51.860 52.037 -0.002 0.000 0.786 154 A CB -0.078 18.920 19.000 -0.004 0.000 1.029 154 A HN 0.838 nan 8.150 nan 0.000 0.495 155 N N 2.267 120.971 118.700 0.007 0.000 2.744 155 N HA -0.020 4.720 4.740 -0.000 0.000 0.290 155 N C -0.896 174.633 175.510 0.031 0.000 1.206 155 N CA 0.277 53.340 53.050 0.021 0.000 1.119 155 N CB -0.690 37.812 38.487 0.026 0.000 1.449 155 N HN 0.620 nan 8.380 nan 0.000 0.514 156 N N 1.758 120.479 118.700 0.035 0.000 2.572 156 N HA -0.022 4.718 4.740 -0.000 0.000 0.287 156 N C 0.731 176.272 175.510 0.052 0.000 1.136 156 N CA -0.217 52.851 53.050 0.030 0.000 0.900 156 N CB 1.041 39.531 38.487 0.006 0.000 1.484 156 N HN 0.513 nan 8.380 nan 0.000 0.526 157 E N 2.832 123.077 120.200 0.074 0.000 2.171 157 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 157 E C 0.817 177.420 176.600 0.005 0.000 0.997 157 E CA 1.052 57.527 56.400 0.124 0.000 0.810 157 E CB 0.185 29.893 29.700 0.013 0.000 0.738 157 E HN 0.381 nan 8.360 nan 0.000 0.467 158 K N 0.540 120.900 120.400 -0.065 0.000 2.116 158 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 158 K C 1.913 178.463 176.600 -0.083 0.000 1.052 158 K CA 1.264 57.475 56.287 -0.125 0.000 0.952 158 K CB 0.081 32.515 32.500 -0.110 0.000 0.729 158 K HN 0.234 nan 8.250 nan 0.000 0.446 159 E N 0.254 120.434 120.200 -0.034 0.000 2.208 159 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 159 E C 1.913 178.516 176.600 0.005 0.000 0.988 159 E CA 0.546 56.935 56.400 -0.017 0.000 0.828 159 E CB 0.109 29.800 29.700 -0.013 0.000 0.763 159 E HN 0.244 nan 8.360 nan 0.000 0.478 160 I N 0.251 120.837 120.570 0.027 0.000 2.286 160 I HA -0.249 3.920 4.170 -0.000 0.000 0.245 160 I C 2.211 178.375 176.117 0.078 0.000 1.104 160 I CA 0.897 62.218 61.300 0.035 0.000 1.397 160 I CB -0.111 37.894 38.000 0.007 0.000 1.072 160 I HN 0.151 nan 8.210 nan 0.000 0.417 161 M N 0.432 120.035 119.600 0.005 0.000 2.117 161 M HA -0.177 4.303 4.480 -0.000 0.000 0.262 161 M C 2.550 178.849 176.300 -0.002 0.000 1.065 161 M CA 2.017 57.151 55.300 -0.277 0.000 1.114 161 M CB -0.540 31.483 32.600 -0.960 0.000 1.361 161 M HN 0.297 nan 8.290 nan 0.000 0.408 162 A N 0.091 122.911 122.820 -0.001 0.000 1.902 162 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 162 A C 1.980 179.680 177.584 0.193 0.000 1.181 162 A CA 2.108 54.207 52.037 0.102 0.000 0.623 162 A CB -0.662 18.356 19.000 0.031 0.000 0.818 162 A HN 0.465 nan 8.150 nan 0.000 0.443 163 E N 0.439 120.722 120.200 0.140 0.000 2.051 163 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 163 E C 1.704 178.421 176.600 0.194 0.000 0.991 163 E CA 1.627 58.114 56.400 0.146 0.000 0.799 163 E CB -0.418 29.347 29.700 0.108 0.000 0.748 163 E HN 0.627 nan 8.360 nan 0.000 0.449 164 I N -0.222 120.495 120.570 0.244 0.000 2.252 164 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 164 I C 2.165 178.472 176.117 0.317 0.000 1.102 164 I CA 1.326 62.797 61.300 0.284 0.000 1.385 164 I CB -0.396 37.853 38.000 0.415 0.000 1.064 164 I HN 0.214 nan 8.210 nan 0.000 0.414 165 Y N 1.668 122.157 120.300 0.315 0.000 2.181 165 Y HA -0.283 4.267 4.550 0.000 0.000 0.288 165 Y C 2.636 178.628 175.900 0.153 0.000 1.146 165 Y CA 1.803 60.064 58.100 0.268 0.000 1.164 165 Y CB 0.012 38.686 38.460 0.355 0.000 0.982 165 Y HN -0.045 nan 8.280 nan 0.000 0.515 166 K N -0.551 119.975 120.400 0.210 0.000 2.099 166 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 166 K C 0.866 177.504 176.600 0.065 0.000 1.047 166 K CA 1.174 57.522 56.287 0.101 0.000 0.963 166 K CB 0.058 32.658 32.500 0.168 0.000 0.759 166 K HN 0.310 nan 8.250 nan 0.000 0.451 167 N N -0.231 118.535 118.700 0.109 0.000 2.197 167 N HA 0.117 4.857 4.740 -0.000 0.000 0.201 167 N C 0.205 175.780 175.510 0.109 0.000 1.148 167 N CA 0.773 53.892 53.050 0.115 0.000 0.883 167 N CB 1.543 40.127 38.487 0.162 0.000 1.012 167 N HN 0.353 nan 8.380 nan 0.000 0.507 168 G N 1.163 110.021 108.800 0.098 0.000 2.525 168 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.685 168 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.685 168 G C -3.031 171.929 174.900 0.100 0.000 1.290 168 G CA -1.175 43.978 45.100 0.087 0.000 0.915 168 G HN -0.076 nan 8.290 nan 0.000 0.548 169 P HA 0.382 nan 4.420 nan 0.000 0.266 169 P C 0.483 177.823 177.300 0.067 0.000 1.193 169 P CA 0.427 63.572 63.100 0.075 0.000 0.770 169 P CB 0.904 32.642 31.700 0.062 0.000 0.836 170 V N -0.912 119.013 119.914 0.017 0.000 3.155 170 V HA 0.635 4.755 4.120 -0.000 0.000 0.313 170 V C -0.474 175.608 176.094 -0.021 0.000 1.162 170 V CA -1.044 61.231 62.300 -0.043 0.000 1.048 170 V CB 1.921 33.666 31.823 -0.128 0.000 1.092 170 V HN 0.495 nan 8.190 nan 0.000 0.447 171 E N 0.048 120.229 120.200 -0.032 0.000 2.191 171 E HA 0.729 5.079 4.350 -0.000 0.000 0.274 171 E C -0.236 176.315 176.600 -0.082 0.000 0.948 171 E CA -0.205 56.203 56.400 0.014 0.000 0.802 171 E CB 1.745 31.579 29.700 0.222 0.000 1.137 171 E HN 1.232 nan 8.360 nan 0.000 0.397 172 G N 1.441 110.189 108.800 -0.087 0.000 2.949 172 G HA2 0.775 4.735 3.960 -0.000 0.000 0.285 172 G HA3 0.775 4.735 3.960 -0.000 0.000 0.285 172 G C -1.551 173.331 174.900 -0.029 0.000 1.395 172 G CA -0.377 44.668 45.100 -0.093 0.000 0.901 172 G HN 0.677 nan 8.290 nan 0.000 0.519 173 A N -0.945 121.886 122.820 0.019 0.000 2.539 173 A HA 0.939 5.259 4.320 -0.000 0.000 0.296 173 A C -1.190 176.514 177.584 0.200 0.000 1.073 173 A CA -0.668 51.415 52.037 0.077 0.000 0.700 173 A CB 1.331 20.342 19.000 0.019 0.000 1.296 173 A HN 2.003 nan 8.150 nan 0.000 0.405 174 F N -0.724 119.174 119.950 -0.087 0.000 2.686 174 F HA 0.752 5.279 4.527 -0.000 0.000 0.311 174 F C -0.446 175.270 175.800 -0.140 0.000 1.128 174 F CA -0.755 57.190 58.000 -0.091 0.000 0.946 174 F CB 1.242 40.196 39.000 -0.077 0.000 1.336 174 F HN 0.349 nan 8.300 nan 0.000 0.457 175 S N 1.771 117.351 115.700 -0.200 0.000 2.474 175 S HA 0.506 4.976 4.470 -0.000 0.000 0.276 175 S C -0.449 173.745 174.600 -0.677 0.000 1.227 175 S CA -0.641 57.288 58.200 -0.452 0.000 1.050 175 S CB 1.142 64.123 63.200 -0.365 0.000 0.939 175 S HN 0.507 nan 8.310 nan 0.000 0.490 176 V N 5.074 124.494 119.914 -0.823 0.000 2.432 176 V HA 0.343 4.463 4.120 -0.000 0.000 0.275 176 V C -0.743 175.035 176.094 -0.526 0.000 1.043 176 V CA -0.435 61.439 62.300 -0.711 0.000 0.925 176 V CB 0.093 31.541 31.823 -0.626 0.000 0.985 176 V HN 0.742 nan 8.190 nan 0.000 0.466 177 Y N 1.792 121.997 120.300 -0.160 0.000 2.528 177 Y HA 0.269 4.819 4.550 -0.000 0.000 0.335 177 Y C 1.681 177.630 175.900 0.081 0.000 1.093 177 Y CA 0.123 58.167 58.100 -0.093 0.000 1.134 177 Y CB 1.881 40.140 38.460 -0.336 0.000 1.253 177 Y HN 0.580 nan 8.280 nan 0.000 0.478 178 S N 0.668 116.526 115.700 0.263 0.000 2.392 178 S HA -0.255 4.214 4.470 -0.000 0.000 0.232 178 S C 1.586 176.344 174.600 0.263 0.000 1.041 178 S CA 2.325 60.647 58.200 0.202 0.000 1.026 178 S CB -0.470 62.836 63.200 0.177 0.000 0.845 178 S HN 0.892 nan 8.310 nan 0.000 0.465 179 D N -0.122 120.509 120.400 0.384 0.000 2.310 179 D HA -0.115 4.524 4.640 -0.000 0.000 0.212 179 D C 1.604 178.184 176.300 0.465 0.000 0.965 179 D CA 0.526 54.771 54.000 0.409 0.000 0.879 179 D CB -0.965 40.106 40.800 0.451 0.000 0.921 179 D HN 0.618 nan 8.370 nan 0.000 0.510 180 F N 1.293 121.394 119.950 0.251 0.000 2.259 180 F HA 0.028 4.555 4.527 -0.000 0.000 0.298 180 F C 2.016 177.930 175.800 0.189 0.000 1.088 180 F CA 0.668 58.645 58.000 -0.039 0.000 1.358 180 F CB 0.004 38.837 39.000 -0.278 0.000 1.040 180 F HN -0.148 nan 8.300 nan 0.000 0.505 181 L N 0.190 121.518 121.223 0.174 0.000 2.129 181 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 181 L C 1.918 178.956 176.870 0.280 0.000 1.087 181 L CA 1.189 56.141 54.840 0.187 0.000 0.757 181 L CB -0.808 41.240 42.059 -0.018 0.000 0.896 181 L HN 0.250 nan 8.230 nan 0.000 0.434 182 L N -1.644 119.666 121.223 0.144 0.000 2.611 182 L HA 0.036 4.376 4.340 -0.000 0.000 0.229 182 L C 0.684 177.521 176.870 -0.054 0.000 1.137 182 L CA -0.575 54.303 54.840 0.064 0.000 0.901 182 L CB -0.468 41.632 42.059 0.069 0.000 1.098 182 L HN 0.116 nan 8.230 nan 0.000 0.456 183 Y N 1.687 121.845 120.300 -0.236 0.000 2.904 183 Y HA -0.192 4.358 4.550 -0.000 0.000 0.336 183 Y C 1.215 176.831 175.900 -0.473 0.000 1.263 183 Y CA 0.967 58.866 58.100 -0.335 0.000 1.547 183 Y CB 0.470 38.611 38.460 -0.531 0.000 1.272 183 Y HN -0.052 nan 8.280 nan 0.000 0.596 184 K N 2.629 122.361 120.400 -1.114 0.000 2.485 184 K HA 0.186 4.506 4.320 -0.000 0.000 0.200 184 K C -0.352 175.727 176.600 -0.869 0.000 1.352 184 K CA 0.967 56.784 56.287 -0.784 0.000 0.953 184 K CB 0.297 32.541 32.500 -0.427 0.000 1.387 184 K HN 0.702 nan 8.250 nan 0.000 0.512 185 S N -1.596 113.476 115.700 -1.047 0.000 2.655 185 S HA 0.616 5.086 4.470 -0.000 0.000 0.266 185 S C 0.182 174.616 174.600 -0.276 0.000 1.149 185 S CA 0.037 57.924 58.200 -0.522 0.000 0.818 185 S CB 1.374 64.431 63.200 -0.239 0.000 1.130 185 S HN 0.515 nan 8.310 nan 0.000 0.476 186 G N -0.478 108.305 108.800 -0.027 0.000 2.642 186 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.231 186 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.231 186 G C -0.764 174.259 174.900 0.205 0.000 1.338 186 G CA -0.373 44.757 45.100 0.049 0.000 0.883 186 G HN 1.772 nan 8.290 nan 0.000 0.570 187 V N 1.070 121.094 119.914 0.183 0.000 2.350 187 V HA 0.456 4.576 4.120 -0.000 0.000 0.276 187 V C 0.334 176.644 176.094 0.361 0.000 1.028 187 V CA -0.282 62.166 62.300 0.247 0.000 0.860 187 V CB 0.961 32.883 31.823 0.166 0.000 0.990 187 V HN 0.825 nan 8.190 nan 0.000 0.453 188 Y N 5.037 125.572 120.300 0.391 0.000 2.511 188 Y HA 0.295 4.845 4.550 0.000 0.000 0.332 188 Y C 0.381 176.480 175.900 0.332 0.000 1.177 188 Y CA 0.435 58.782 58.100 0.411 0.000 1.422 188 Y CB 0.485 39.199 38.460 0.423 0.000 1.271 188 Y HN 0.612 nan 8.280 nan 0.000 0.550 189 Q N 4.793 124.256 119.800 -0.560 0.000 2.275 189 Q HA 0.074 4.414 4.340 -0.000 0.000 0.258 189 Q C -1.621 174.088 176.000 -0.485 0.000 0.960 189 Q CA -0.982 54.562 55.803 -0.431 0.000 0.801 189 Q CB 1.172 29.766 28.738 -0.241 0.000 1.302 189 Q HN 0.778 nan 8.270 nan 0.000 0.433 190 H N 2.420 121.333 119.070 -0.262 0.000 3.091 190 H HA 0.060 4.616 4.556 -0.000 0.000 0.289 190 H C -0.064 175.231 175.328 -0.055 0.000 0.995 190 H CA 0.656 56.634 56.048 -0.117 0.000 1.461 190 H CB 0.407 30.144 29.762 -0.041 0.000 1.510 190 H HN 0.423 nan 8.280 nan 0.000 0.546 191 V N 3.770 123.544 119.914 -0.233 0.000 2.743 191 V HA 0.128 4.248 4.120 -0.000 0.000 0.237 191 V C 0.593 176.452 176.094 -0.392 0.000 1.113 191 V CA 1.248 63.381 62.300 -0.278 0.000 1.141 191 V CB 0.031 31.810 31.823 -0.074 0.000 0.873 191 V HN 0.909 nan 8.190 nan 0.000 0.486 192 S N -1.716 113.878 115.700 -0.176 0.000 2.688 192 S HA 0.794 5.264 4.470 -0.000 0.000 0.275 192 S C -0.332 174.415 174.600 0.244 0.000 1.175 192 S CA -0.139 58.037 58.200 -0.039 0.000 0.818 192 S CB 1.827 65.029 63.200 0.003 0.000 1.157 192 S HN 1.609 nan 8.310 nan 0.000 0.482 193 G N 0.488 109.424 108.800 0.227 0.000 2.525 193 G HA2 0.302 4.262 3.960 -0.000 0.000 0.685 193 G HA3 0.302 4.262 3.960 -0.000 0.000 0.685 193 G C -0.931 174.162 174.900 0.322 0.000 1.285 193 G CA -0.332 44.930 45.100 0.271 0.000 0.849 193 G HN 1.286 nan 8.290 nan 0.000 0.653 194 E N 0.296 120.638 120.200 0.237 0.000 2.349 194 E HA 0.604 4.954 4.350 -0.000 0.000 0.265 194 E C 0.495 177.221 176.600 0.209 0.000 1.064 194 E CA -0.956 55.575 56.400 0.218 0.000 0.886 194 E CB 1.731 31.502 29.700 0.118 0.000 1.036 194 E HN 1.074 nan 8.360 nan 0.000 0.413 195 I N 2.764 123.416 120.570 0.135 0.000 2.683 195 I HA -0.089 4.081 4.170 -0.000 0.000 0.286 195 I C 0.449 176.479 176.117 -0.145 0.000 1.175 195 I CA 0.481 61.680 61.300 -0.167 0.000 1.429 195 I CB 0.321 38.209 38.000 -0.187 0.000 1.371 195 I HN 0.756 nan 8.210 nan 0.000 0.569 196 M N 5.700 125.165 119.600 -0.225 0.000 2.421 196 M HA 0.395 4.875 4.480 -0.000 0.000 0.258 196 M C 0.764 176.956 176.300 -0.180 0.000 1.122 196 M CA 0.427 55.632 55.300 -0.158 0.000 1.078 196 M CB 0.271 32.790 32.600 -0.135 0.000 1.380 196 M HN 0.850 nan 8.290 nan 0.000 0.499 197 G N -0.168 108.480 108.800 -0.254 0.000 2.359 197 G HA2 0.199 4.159 3.960 -0.000 0.000 0.303 197 G HA3 0.199 4.159 3.960 -0.000 0.000 0.303 197 G C -0.917 173.815 174.900 -0.280 0.000 1.293 197 G CA -0.730 44.241 45.100 -0.215 0.000 0.964 197 G HN 0.309 nan 8.290 nan 0.000 0.531 198 G N -1.238 107.440 108.800 -0.204 0.000 2.451 198 G HA2 0.647 4.607 3.960 -0.000 0.000 0.303 198 G HA3 0.647 4.607 3.960 -0.000 0.000 0.303 198 G C -0.612 174.190 174.900 -0.164 0.000 1.166 198 G CA 0.025 44.997 45.100 -0.214 0.000 0.884 198 G HN 1.012 nan 8.290 nan 0.000 0.514 199 H N -0.267 118.573 119.070 -0.382 0.000 2.947 199 H HA 0.522 5.078 4.556 -0.000 0.000 0.354 199 H C -0.899 174.330 175.328 -0.164 0.000 1.085 199 H CA -0.693 55.160 56.048 -0.326 0.000 1.253 199 H CB 1.856 31.268 29.762 -0.583 0.000 1.757 199 H HN 0.737 nan 8.280 nan 0.000 0.523 200 A N 4.639 127.265 122.820 -0.322 0.000 2.305 200 A HA 0.642 4.962 4.320 -0.000 0.000 0.322 200 A C -0.680 176.664 177.584 -0.400 0.000 1.187 200 A CA -0.374 51.520 52.037 -0.238 0.000 0.825 200 A CB 0.307 19.233 19.000 -0.125 0.000 1.164 200 A HN 0.533 nan 8.150 nan 0.000 0.498 201 I N -1.338 119.101 120.570 -0.219 0.000 3.352 201 I HA 0.682 4.852 4.170 -0.000 0.000 0.316 201 I C -0.364 175.675 176.117 -0.129 0.000 1.214 201 I CA -1.115 60.060 61.300 -0.210 0.000 0.934 201 I CB 1.494 39.415 38.000 -0.130 0.000 1.310 201 I HN 0.621 nan 8.210 nan 0.000 0.475 202 R N 1.308 121.732 120.500 -0.126 0.000 2.338 202 R HA 0.782 5.122 4.340 -0.000 0.000 0.317 202 R C -1.547 174.699 176.300 -0.090 0.000 0.968 202 R CA -0.516 55.535 56.100 -0.081 0.000 0.849 202 R CB 0.913 31.177 30.300 -0.061 0.000 1.128 202 R HN 0.744 nan 8.270 nan 0.000 0.448 203 I N 7.189 127.705 120.570 -0.089 0.000 2.336 203 I HA 0.170 4.340 4.170 -0.000 0.000 0.292 203 I C 0.599 176.731 176.117 0.025 0.000 0.991 203 I CA -0.510 60.740 61.300 -0.084 0.000 1.227 203 I CB 1.632 39.486 38.000 -0.243 0.000 1.366 203 I HN 0.674 nan 8.210 nan 0.000 0.466 204 L N 3.533 124.811 121.223 0.092 0.000 3.184 204 L HA 0.817 5.157 4.340 -0.000 0.000 0.283 204 L C 0.274 177.215 176.870 0.118 0.000 1.218 204 L CA -0.286 54.617 54.840 0.105 0.000 1.028 204 L CB 0.471 42.585 42.059 0.093 0.000 1.400 204 L HN 0.670 nan 8.230 nan 0.000 0.591 205 G N -0.461 108.476 108.800 0.228 0.000 2.317 205 G HA2 0.404 4.364 3.960 -0.000 0.000 0.293 205 G HA3 0.404 4.364 3.960 -0.000 0.000 0.293 205 G C -2.546 172.616 174.900 0.436 0.000 1.287 205 G CA -0.144 45.056 45.100 0.167 0.000 0.850 205 G HN 0.444 nan 8.290 nan 0.000 0.515 206 W N -1.584 119.765 121.300 0.082 0.000 3.005 206 W HA 0.878 5.538 4.660 -0.000 0.000 0.343 206 W C 0.039 176.308 176.519 -0.417 0.000 1.243 206 W CA -0.711 56.534 57.345 -0.166 0.000 1.186 206 W CB 0.932 30.229 29.460 -0.272 0.000 1.453 206 W HN 1.802 nan 8.180 nan 0.000 0.575 207 G N -0.469 107.901 108.800 -0.718 0.000 2.490 207 G HA2 0.557 4.517 3.960 -0.000 0.000 0.308 207 G HA3 0.557 4.517 3.960 -0.000 0.000 0.308 207 G C -2.502 171.923 174.900 -0.791 0.000 1.286 207 G CA -0.664 44.003 45.100 -0.721 0.000 0.825 207 G HN 1.012 nan 8.290 nan 0.000 0.479 208 V N 0.495 120.262 119.914 -0.245 0.000 2.525 208 V HA 0.658 4.778 4.120 -0.000 0.000 0.299 208 V C -0.654 175.583 176.094 0.238 0.000 1.034 208 V CA -0.536 61.759 62.300 -0.009 0.000 0.863 208 V CB 1.554 33.368 31.823 -0.015 0.000 0.999 208 V HN 0.842 nan 8.190 nan 0.000 0.423 209 E N 3.758 124.161 120.200 0.338 0.000 2.216 209 E HA 0.455 4.804 4.350 -0.000 0.000 0.260 209 E C 0.089 176.763 176.600 0.123 0.000 0.880 209 E CA -0.434 56.106 56.400 0.233 0.000 0.765 209 E CB 0.785 30.596 29.700 0.184 0.000 1.174 209 E HN 0.742 nan 8.360 nan 0.000 0.417 210 N N 3.332 122.078 118.700 0.076 0.000 2.747 210 N HA -0.274 4.466 4.740 -0.000 0.000 0.249 210 N C 0.639 176.172 175.510 0.039 0.000 1.107 210 N CA 0.773 53.850 53.050 0.045 0.000 0.707 210 N CB -0.827 37.682 38.487 0.037 0.000 1.054 210 N HN 0.910 nan 8.380 nan 0.000 0.555 211 G N -2.304 106.521 108.800 0.041 0.000 2.225 211 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.254 211 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.254 211 G C 0.182 175.095 174.900 0.022 0.000 0.988 211 G CA 0.587 45.700 45.100 0.022 0.000 0.625 211 G HN 0.420 nan 8.290 nan 0.000 0.527 212 T N 4.290 118.876 114.554 0.052 0.000 2.728 212 T HA 0.547 4.897 4.350 -0.000 0.000 0.296 212 T C -2.308 172.446 174.700 0.091 0.000 0.940 212 T CA -0.796 61.337 62.100 0.054 0.000 1.013 212 T CB 2.215 71.125 68.868 0.069 0.000 0.912 212 T HN 0.211 nan 8.240 nan 0.000 0.484 213 P HA 0.279 nan 4.420 nan 0.000 0.276 213 P C -1.177 176.087 177.300 -0.061 0.000 1.230 213 P CA -0.336 62.700 63.100 -0.108 0.000 0.776 213 P CB 0.204 31.793 31.700 -0.186 0.000 0.888 214 Y N -0.700 119.536 120.300 -0.106 0.000 2.644 214 Y HA 0.748 5.297 4.550 -0.000 0.000 0.338 214 Y C -1.524 174.328 175.900 -0.080 0.000 1.119 214 Y CA -1.564 56.500 58.100 -0.060 0.000 1.060 214 Y CB 0.950 39.454 38.460 0.073 0.000 1.294 214 Y HN 0.260 nan 8.280 nan 0.000 0.472 215 W N 2.433 123.931 121.300 0.329 0.000 2.520 215 W HA 0.587 5.247 4.660 0.000 0.000 0.323 215 W C -1.074 175.626 176.519 0.302 0.000 1.062 215 W CA -0.926 56.559 57.345 0.233 0.000 1.215 215 W CB 1.959 31.481 29.460 0.103 0.000 1.340 215 W HN 0.501 nan 8.180 nan 0.000 0.516 216 L N 4.897 126.435 121.223 0.525 0.000 2.281 216 L HA 0.585 4.925 4.340 -0.000 0.000 0.285 216 L C -0.636 176.295 176.870 0.102 0.000 1.074 216 L CA -0.238 54.778 54.840 0.293 0.000 0.817 216 L CB 0.385 42.581 42.059 0.229 0.000 1.168 216 L HN 0.197 nan 8.230 nan 0.000 0.434 217 V N 4.196 124.041 119.914 -0.116 0.000 2.709 217 V HA 0.695 4.815 4.120 -0.000 0.000 0.308 217 V C 0.376 176.341 176.094 -0.215 0.000 1.062 217 V CA -0.541 61.553 62.300 -0.344 0.000 0.901 217 V CB 1.682 32.904 31.823 -1.001 0.000 1.003 217 V HN 0.872 nan 8.190 nan 0.000 0.425 218 G N 1.916 110.651 108.800 -0.108 0.000 2.335 218 G HA2 0.434 4.394 3.960 -0.000 0.000 0.314 218 G HA3 0.434 4.394 3.960 -0.000 0.000 0.314 218 G C -0.501 174.280 174.900 -0.198 0.000 1.129 218 G CA -0.297 44.678 45.100 -0.207 0.000 0.912 218 G HN 0.531 nan 8.290 nan 0.000 0.443 219 N N 0.351 118.967 118.700 -0.139 0.000 2.447 219 N HA 0.333 5.073 4.740 -0.000 0.000 0.271 219 N C 0.868 176.224 175.510 -0.256 0.000 1.226 219 N CA -0.487 52.464 53.050 -0.165 0.000 0.980 219 N CB 1.532 39.885 38.487 -0.224 0.000 1.206 219 N HN 0.350 nan 8.380 nan 0.000 0.558 220 S N -0.085 115.428 115.700 -0.311 0.000 2.525 220 S HA 0.273 4.743 4.470 -0.000 0.000 0.242 220 S C -0.506 174.066 174.600 -0.048 0.000 1.164 220 S CA -0.683 57.419 58.200 -0.164 0.000 1.154 220 S CB -0.525 62.599 63.200 -0.127 0.000 0.875 220 S HN 0.516 nan 8.310 nan 0.000 0.482 221 W N 2.387 123.480 121.300 -0.345 0.000 2.570 221 W HA 0.509 5.169 4.660 -0.000 0.000 0.410 221 W C 0.508 176.964 176.519 -0.105 0.000 0.889 221 W CA -1.841 55.152 57.345 -0.587 0.000 2.386 221 W CB -1.650 27.379 29.460 -0.719 0.000 1.228 221 W HN 0.575 nan 8.180 nan 0.000 0.692 222 N N -0.865 117.926 118.700 0.153 0.000 6.584 222 N HA -0.273 4.467 4.740 -0.000 0.000 0.411 222 N C 1.101 176.733 175.510 0.203 0.000 0.981 222 N CA 1.677 54.831 53.050 0.174 0.000 1.762 222 N CB -0.344 38.278 38.487 0.225 0.000 0.760 222 N HN 0.038 nan 8.380 nan 0.000 0.447 223 T N -2.838 111.819 114.554 0.171 0.000 3.065 223 T HA 0.037 4.387 4.350 -0.000 0.000 0.252 223 T C 0.915 175.731 174.700 0.194 0.000 1.099 223 T CA 1.105 63.306 62.100 0.168 0.000 1.063 223 T CB -0.145 68.798 68.868 0.125 0.000 0.948 223 T HN 0.609 nan 8.240 nan 0.000 0.506 224 D N -0.660 119.865 120.400 0.208 0.000 2.340 224 D HA 0.015 4.655 4.640 -0.000 0.000 0.220 224 D C 0.218 176.660 176.300 0.237 0.000 1.039 224 D CA -0.552 53.556 54.000 0.179 0.000 0.866 224 D CB -0.445 40.438 40.800 0.139 0.000 0.913 224 D HN 0.650 nan 8.370 nan 0.000 0.523 225 W N 1.635 123.029 121.300 0.158 0.000 2.469 225 W HA 0.462 5.122 4.660 -0.000 0.000 0.320 225 W C 1.035 177.668 176.519 0.190 0.000 1.086 225 W CA 0.890 58.354 57.345 0.199 0.000 1.211 225 W CB 1.146 30.799 29.460 0.322 0.000 1.298 225 W HN 0.250 nan 8.180 nan 0.000 0.525 226 G N 3.978 112.185 108.800 -0.987 0.000 2.566 226 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.280 226 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.280 226 G C -0.461 174.326 174.900 -0.189 0.000 1.225 226 G CA 0.560 45.136 45.100 -0.872 0.000 0.966 226 G HN 0.763 nan 8.290 nan 0.000 0.560 227 D N 2.048 122.498 120.400 0.084 0.000 2.563 227 D HA 0.358 4.998 4.640 -0.000 0.000 0.222 227 D C 0.964 177.425 176.300 0.269 0.000 1.145 227 D CA 0.310 54.402 54.000 0.154 0.000 1.001 227 D CB -1.126 39.805 40.800 0.220 0.000 1.049 227 D HN 0.492 nan 8.370 nan 0.000 0.515 228 N N 2.668 121.490 118.700 0.204 0.000 2.740 228 N HA -0.205 4.535 4.740 -0.000 0.000 0.248 228 N C 1.018 176.693 175.510 0.273 0.000 1.062 228 N CA 1.162 54.359 53.050 0.245 0.000 0.704 228 N CB -1.189 37.463 38.487 0.274 0.000 0.968 228 N HN 0.718 nan 8.380 nan 0.000 0.547 229 G N -2.157 106.804 108.800 0.269 0.000 2.225 229 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.254 229 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.254 229 G C 0.073 175.022 174.900 0.083 0.000 0.988 229 G CA 0.547 45.760 45.100 0.189 0.000 0.625 229 G HN 0.400 nan 8.290 nan 0.000 0.527 230 F N 0.183 120.313 119.950 0.300 0.000 2.509 230 F HA 0.842 5.369 4.527 -0.000 0.000 0.334 230 F C 0.422 176.447 175.800 0.375 0.000 1.060 230 F CA -0.630 57.513 58.000 0.239 0.000 0.997 230 F CB 1.314 40.374 39.000 0.099 0.000 1.271 230 F HN 0.263 nan 8.300 nan 0.000 0.488 231 F N -1.422 118.723 119.950 0.326 0.000 2.713 231 F HA 0.733 5.260 4.527 -0.000 0.000 0.311 231 F C -1.950 173.892 175.800 0.068 0.000 1.141 231 F CA -1.531 56.496 58.000 0.045 0.000 0.939 231 F CB 1.439 40.170 39.000 -0.449 0.000 1.325 231 F HN 0.256 nan 8.300 nan 0.000 0.453 232 K N 2.284 122.811 120.400 0.212 0.000 2.259 232 K HA 0.778 5.098 4.320 -0.000 0.000 0.252 232 K C -1.586 175.254 176.600 0.400 0.000 0.936 232 K CA -0.850 55.539 56.287 0.169 0.000 0.810 232 K CB 2.905 35.318 32.500 -0.146 0.000 1.143 232 K HN 0.803 nan 8.250 nan 0.000 0.427 233 I N 2.370 123.200 120.570 0.432 0.000 2.769 233 I HA 0.253 4.423 4.170 -0.000 0.000 0.298 233 I C -1.151 175.212 176.117 0.410 0.000 1.128 233 I CA -1.474 60.124 61.300 0.496 0.000 1.031 233 I CB 1.474 39.767 38.000 0.489 0.000 1.235 233 I HN 0.513 nan 8.210 nan 0.000 0.423 234 L N 6.711 128.114 121.223 0.300 0.000 2.640 234 L HA 0.062 4.402 4.340 -0.000 0.000 0.280 234 L C -0.031 176.934 176.870 0.160 0.000 1.229 234 L CA 1.129 56.045 54.840 0.126 0.000 0.919 234 L CB -0.075 41.895 42.059 -0.147 0.000 1.168 234 L HN 0.685 nan 8.230 nan 0.000 0.496 235 R N 3.416 123.891 120.500 -0.041 0.000 2.664 235 R HA 0.658 4.998 4.340 -0.000 0.000 0.286 235 R C 0.716 176.919 176.300 -0.162 0.000 0.967 235 R CA 0.150 56.087 56.100 -0.273 0.000 0.933 235 R CB 1.246 30.975 30.300 -0.952 0.000 1.146 235 R HN 0.862 nan 8.270 nan 0.000 0.468 236 G N 1.904 110.662 108.800 -0.070 0.000 2.232 236 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.226 236 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.226 236 G C 0.072 174.990 174.900 0.030 0.000 0.996 236 G CA 0.374 45.445 45.100 -0.048 0.000 0.626 236 G HN 0.621 nan 8.290 nan 0.000 0.509 237 Q N 0.033 119.883 119.800 0.083 0.000 2.106 237 Q HA 0.450 4.790 4.340 -0.000 0.000 0.273 237 Q C 0.200 176.297 176.000 0.161 0.000 0.853 237 Q CA 0.147 56.010 55.803 0.100 0.000 1.118 237 Q CB 0.565 29.346 28.738 0.072 0.000 1.240 237 Q HN 0.198 nan 8.270 nan 0.000 0.445 238 D N 1.860 122.372 120.400 0.188 0.000 2.701 238 D HA -0.232 4.408 4.640 -0.000 0.000 0.235 238 D C -0.642 175.799 176.300 0.235 0.000 1.155 238 D CA 0.863 54.980 54.000 0.195 0.000 0.649 238 D CB -1.233 39.647 40.800 0.134 0.000 1.050 238 D HN 0.623 nan 8.370 nan 0.000 0.425 239 H N -0.143 119.030 119.070 0.172 0.000 3.046 239 H HA 0.186 4.742 4.556 -0.000 0.000 0.303 239 H C 1.163 176.634 175.328 0.238 0.000 1.002 239 H CA 0.730 56.891 56.048 0.187 0.000 1.460 239 H CB 0.021 29.891 29.762 0.179 0.000 1.493 239 H HN 0.338 nan 8.280 nan 0.000 0.559 240 C N 3.473 122.731 119.300 -0.070 0.000 4.233 240 C HA -0.177 4.283 4.460 -0.000 0.000 0.292 240 C C 1.708 176.794 174.990 0.160 0.000 1.469 240 C CA 1.237 60.305 59.018 0.083 0.000 2.013 240 C CB -2.380 25.476 27.740 0.193 0.000 1.282 240 C HN 1.394 nan 8.230 nan 0.000 0.796 241 G N -0.738 108.148 108.800 0.143 0.000 2.143 241 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.248 241 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.248 241 G C 0.461 175.438 174.900 0.129 0.000 0.991 241 G CA 0.449 45.623 45.100 0.124 0.000 0.689 241 G HN 1.025 nan 8.290 nan 0.000 0.522 242 I N 0.031 120.693 120.570 0.154 0.000 2.530 242 I HA 0.022 4.192 4.170 -0.000 0.000 0.257 242 I C 1.917 178.020 176.117 -0.024 0.000 1.179 242 I CA 2.323 63.666 61.300 0.072 0.000 1.440 242 I CB 0.068 38.111 38.000 0.072 0.000 1.087 242 I HN 0.405 nan 8.210 nan 0.000 0.440 243 E N -1.378 118.855 120.200 0.055 0.000 2.498 243 E HA 0.052 4.402 4.350 -0.000 0.000 0.203 243 E C 1.915 178.521 176.600 0.010 0.000 1.013 243 E CA 0.576 56.989 56.400 0.022 0.000 0.927 243 E CB 0.186 29.974 29.700 0.146 0.000 1.012 243 E HN 0.522 nan 8.360 nan 0.000 0.482 244 S N 0.018 115.732 115.700 0.023 0.000 2.528 244 S HA 0.080 4.550 4.470 -0.000 0.000 0.219 244 S C 0.982 175.583 174.600 0.001 0.000 0.985 244 S CA 0.144 58.356 58.200 0.020 0.000 0.914 244 S CB 0.229 63.452 63.200 0.038 0.000 0.776 244 S HN 0.079 nan 8.310 nan 0.000 0.526 245 E N 1.098 121.288 120.200 -0.016 0.000 4.017 245 E HA 0.282 4.632 4.350 -0.000 0.000 0.205 245 E C -1.116 175.449 176.600 -0.059 0.000 1.054 245 E CA -0.329 56.058 56.400 -0.022 0.000 1.398 245 E CB 0.677 30.377 29.700 0.000 0.000 1.164 245 E HN 0.374 nan 8.360 nan 0.000 0.445 246 I N 2.680 123.197 120.570 -0.087 0.000 2.471 246 I HA 0.094 4.264 4.170 -0.000 0.000 0.286 246 I C 0.585 176.602 176.117 -0.166 0.000 1.079 246 I CA -0.165 61.052 61.300 -0.138 0.000 1.398 246 I CB 0.405 38.313 38.000 -0.152 0.000 1.403 246 I HN -0.062 nan 8.210 nan 0.000 0.530 247 V N 3.444 123.197 119.914 -0.267 0.000 2.962 247 V HA 1.066 5.186 4.120 -0.000 0.000 0.313 247 V C -0.349 175.201 176.094 -0.906 0.000 1.099 247 V CA -0.566 61.449 62.300 -0.475 0.000 0.971 247 V CB 1.654 33.217 31.823 -0.433 0.000 1.028 247 V HN 0.934 nan 8.190 nan 0.000 0.430 248 A N 1.364 123.422 122.820 -1.271 0.000 2.594 248 A HA 1.095 5.415 4.320 -0.000 0.000 0.307 248 A C -0.066 176.483 177.584 -1.725 0.000 1.203 248 A CA -0.308 50.703 52.037 -1.709 0.000 0.644 248 A CB 1.058 19.604 19.000 -0.756 0.000 1.349 248 A HN 2.624 nan 8.150 nan 0.000 0.510 249 G N -1.278 106.930 108.800 -0.986 0.000 2.368 249 G HA2 0.577 4.537 3.960 -0.000 0.000 0.293 249 G HA3 0.577 4.537 3.960 -0.000 0.000 0.293 249 G C -1.696 173.432 174.900 0.380 0.000 1.467 249 G CA -0.603 44.365 45.100 -0.220 0.000 0.804 249 G HN 0.638 nan 8.290 nan 0.000 0.535 250 M N 0.812 120.659 119.600 0.413 0.000 2.393 250 M HA 0.435 4.915 4.480 -0.000 0.000 0.316 250 M C -2.665 173.742 176.300 0.178 0.000 1.087 250 M CA -2.346 53.175 55.300 0.369 0.000 0.937 250 M CB 1.707 34.472 32.600 0.276 0.000 1.668 250 M HN 0.206 nan 8.290 nan 0.000 0.438 251 P HA 0.216 nan 4.420 nan 0.000 0.274 251 P C -0.738 176.555 177.300 -0.011 0.000 1.231 251 P CA -0.469 62.682 63.100 0.085 0.000 0.790 251 P CB 0.463 32.367 31.700 0.340 0.000 0.951 252 c N 1.934 120.487 118.600 -0.080 0.000 2.482 252 c HA 0.299 4.869 4.570 -0.000 0.000 0.378 252 c C 1.451 175.564 174.090 0.038 0.000 1.284 252 c CA 0.261 56.570 56.329 -0.033 0.000 1.826 252 c CB -0.749 41.730 42.510 -0.051 0.000 2.473 252 c HN 0.589 nan 8.230 nan 0.000 0.562 253 T N 0.000 114.577 114.554 0.038 0.000 3.816 253 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 253 T CA 0.000 62.132 62.100 0.053 0.000 1.349 253 T CB 0.000 68.897 68.868 0.048 0.000 0.612 253 T HN 0.000 nan 8.240 nan 0.000 0.658