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 2pn8_1_H DATA FIRST_RESID 79 DATA SEQUENCE YFQSMPAPYW EGTAVIDGEF KELKLTDYRG KYLVFFFYPL DFTFVCPTEI DATA SEQUENCE IAFGDRLEEF RSINTEVVAC SVDSQFTHLA WINTPRRQGG LGPIRIPLLS DATA SEQUENCE DLTHQISKDY GVYLEDSGHT LRGLFIIDDK GILRQITLND LPVGRSVDET DATA SEQUENCE LRLVQAFQYT DKHGEVCPAG WKPGSETIIP DPAGKLKYFD 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 79 Y HA 0.000 nan 4.550 nan 0.000 0.201 79 Y C 0.000 175.869 175.900 -0.052 0.000 1.272 79 Y CA 0.000 58.163 58.100 0.105 0.000 1.940 79 Y CB 0.000 38.493 38.460 0.056 0.000 1.050 80 F N 0.783 120.743 119.950 0.017 0.000 2.650 80 F HA 0.645 5.171 4.527 -0.001 0.000 0.320 80 F C 0.099 175.911 175.800 0.020 0.000 1.091 80 F CA -1.188 56.822 58.000 0.016 0.000 0.962 80 F CB 2.477 41.483 39.000 0.009 0.000 1.363 80 F HN 0.793 nan 8.300 nan 0.000 0.482 81 Q N 0.349 120.281 119.800 0.220 0.000 2.293 81 Q HA 0.277 4.616 4.340 -0.001 0.000 0.251 81 Q C 0.218 176.291 176.000 0.121 0.000 0.930 81 Q CA 0.319 56.203 55.803 0.135 0.000 0.893 81 Q CB 1.163 29.963 28.738 0.103 0.000 1.215 81 Q HN 0.769 nan 8.270 nan 0.000 0.425 82 S N 2.650 118.400 115.700 0.083 0.000 3.783 82 S HA -0.168 4.301 4.470 -0.001 0.000 0.360 82 S C -0.468 174.153 174.600 0.035 0.000 1.006 82 S CA 0.342 58.572 58.200 0.049 0.000 1.115 82 S CB -0.957 62.269 63.200 0.042 0.000 0.893 82 S HN 0.633 nan 8.310 nan 0.000 0.475 83 M N 2.185 121.812 119.600 0.045 0.000 2.185 83 M HA 0.345 4.824 4.480 -0.001 0.000 0.357 83 M C -2.055 174.244 176.300 -0.002 0.000 1.260 83 M CA -1.820 53.495 55.300 0.024 0.000 1.124 83 M CB 0.578 33.207 32.600 0.049 0.000 1.600 83 M HN 0.163 nan 8.290 nan 0.000 0.467 84 P HA 0.131 nan 4.420 nan 0.000 0.271 84 P C -0.924 176.354 177.300 -0.037 0.000 1.216 84 P CA -0.309 62.772 63.100 -0.031 0.000 0.776 84 P CB 0.473 32.149 31.700 -0.040 0.000 0.881 85 A N 5.429 128.236 122.820 -0.021 0.000 2.546 85 A HA 0.260 4.579 4.320 -0.001 0.000 0.243 85 A C -1.907 175.639 177.584 -0.063 0.000 1.063 85 A CA -0.779 51.243 52.037 -0.025 0.000 0.757 85 A CB -1.392 17.668 19.000 0.100 0.000 0.991 85 A HN 0.421 nan 8.150 nan 0.000 0.503 86 P HA 0.012 nan 4.420 nan 0.000 0.265 86 P C -0.303 177.061 177.300 0.106 0.000 1.193 86 P CA 0.313 63.345 63.100 -0.114 0.000 0.765 86 P CB 0.112 31.615 31.700 -0.327 0.000 0.823 87 Y N 4.876 125.163 120.300 -0.021 0.000 2.683 87 Y HA 0.177 4.726 4.550 -0.001 0.000 0.340 87 Y C 0.009 175.968 175.900 0.099 0.000 1.245 87 Y CA 0.338 58.396 58.100 -0.069 0.000 1.485 87 Y CB 0.261 38.669 38.460 -0.086 0.000 1.328 87 Y HN 0.422 nan 8.280 nan 0.000 0.603 88 W N 5.882 126.671 121.300 -0.852 0.000 3.107 88 W HA 0.580 5.239 4.660 -0.002 0.000 0.331 88 W C -1.861 174.102 176.519 -0.925 0.000 1.204 88 W CA -0.949 55.998 57.345 -0.662 0.000 1.184 88 W CB 1.108 30.373 29.460 -0.324 0.000 1.421 88 W HN 0.722 nan 8.180 nan 0.000 0.544 89 E N 1.648 121.795 120.200 -0.088 0.000 2.390 89 E HA 0.815 5.164 4.350 -0.001 0.000 0.277 89 E C -0.689 176.018 176.600 0.177 0.000 0.939 89 E CA -0.888 55.547 56.400 0.058 0.000 0.769 89 E CB 2.352 32.062 29.700 0.016 0.000 1.251 89 E HN 0.859 nan 8.360 nan 0.000 0.450 90 G N 0.521 109.428 108.800 0.178 0.000 2.340 90 G HA2 0.327 4.287 3.960 -0.001 0.000 0.299 90 G HA3 0.327 4.287 3.960 -0.001 0.000 0.299 90 G C -1.266 173.677 174.900 0.071 0.000 1.291 90 G CA -0.691 44.465 45.100 0.094 0.000 0.841 90 G HN 0.419 nan 8.290 nan 0.000 0.500 91 T N 0.907 115.466 114.554 0.007 0.000 2.780 91 T HA 0.646 4.996 4.350 -0.001 0.000 0.294 91 T C 0.385 175.083 174.700 -0.003 0.000 0.949 91 T CA 0.703 62.790 62.100 -0.022 0.000 1.074 91 T CB 1.094 69.879 68.868 -0.138 0.000 0.910 91 T HN 1.204 nan 8.240 nan 0.000 0.501 92 A N 3.030 125.884 122.820 0.057 0.000 2.354 92 A HA 0.774 5.093 4.320 -0.001 0.000 0.321 92 A C -0.447 177.226 177.584 0.149 0.000 1.125 92 A CA -0.738 51.352 52.037 0.088 0.000 0.799 92 A CB 1.226 20.277 19.000 0.086 0.000 1.293 92 A HN 0.640 nan 8.150 nan 0.000 0.452 93 V N 2.127 122.142 119.914 0.170 0.000 2.406 93 V HA 0.393 4.512 4.120 -0.001 0.000 0.272 93 V C -0.380 175.772 176.094 0.096 0.000 1.043 93 V CA 0.197 62.617 62.300 0.200 0.000 0.915 93 V CB 0.327 32.286 31.823 0.227 0.000 0.988 93 V HN 0.609 nan 8.190 nan 0.000 0.466 94 I N 3.864 124.482 120.570 0.080 0.000 2.478 94 I HA 0.426 4.595 4.170 -0.001 0.000 0.287 94 I C -0.296 175.834 176.117 0.022 0.000 1.042 94 I CA -0.634 60.694 61.300 0.047 0.000 1.067 94 I CB 1.958 39.992 38.000 0.058 0.000 1.233 94 I HN 0.537 nan 8.210 nan 0.000 0.431 95 D N 5.121 125.527 120.400 0.010 0.000 2.708 95 D HA -0.198 4.441 4.640 -0.001 0.000 0.236 95 D C 1.153 177.441 176.300 -0.020 0.000 1.146 95 D CA 1.765 55.762 54.000 -0.004 0.000 0.662 95 D CB -0.989 39.809 40.800 -0.002 0.000 1.059 95 D HN 1.165 nan 8.370 nan 0.000 0.428 96 G N -0.593 108.195 108.800 -0.020 0.000 2.168 96 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.263 96 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.263 96 G C 0.095 174.922 174.900 -0.121 0.000 0.977 96 G CA 0.805 45.877 45.100 -0.046 0.000 0.659 96 G HN 0.536 nan 8.290 nan 0.000 0.533 97 E N -1.003 119.135 120.200 -0.104 0.000 2.336 97 E HA 0.644 4.993 4.350 -0.001 0.000 0.267 97 E C -0.816 175.755 176.600 -0.049 0.000 0.906 97 E CA -1.149 55.134 56.400 -0.195 0.000 0.781 97 E CB 1.090 30.726 29.700 -0.106 0.000 1.261 97 E HN 0.016 nan 8.360 nan 0.000 0.436 98 F N 1.715 121.645 119.950 -0.033 0.000 2.420 98 F HA 0.371 4.897 4.527 -0.001 0.000 0.352 98 F C 0.354 176.141 175.800 -0.021 0.000 1.108 98 F CA -0.692 57.279 58.000 -0.049 0.000 1.162 98 F CB 0.406 39.346 39.000 -0.100 0.000 1.118 98 F HN -0.022 nan 8.300 nan 0.000 0.510 99 K N 2.134 122.646 120.400 0.187 0.000 2.464 99 K HA 0.312 4.632 4.320 -0.001 0.000 0.253 99 K C -0.596 176.059 176.600 0.091 0.000 0.933 99 K CA -0.911 55.442 56.287 0.109 0.000 0.801 99 K CB 2.231 34.780 32.500 0.081 0.000 1.271 99 K HN 0.391 nan 8.250 nan 0.000 0.430 100 E N 1.658 121.900 120.200 0.071 0.000 2.338 100 E HA 0.231 4.580 4.350 -0.001 0.000 0.272 100 E C -0.457 176.190 176.600 0.079 0.000 1.029 100 E CA -0.545 55.897 56.400 0.069 0.000 0.872 100 E CB 0.756 30.488 29.700 0.053 0.000 1.015 100 E HN 0.304 nan 8.360 nan 0.000 0.417 101 L N 2.661 123.959 121.223 0.124 0.000 2.401 101 L HA 0.413 4.753 4.340 -0.001 0.000 0.266 101 L C -1.020 175.942 176.870 0.153 0.000 0.991 101 L CA -0.397 54.545 54.840 0.171 0.000 0.818 101 L CB 1.553 43.791 42.059 0.298 0.000 1.321 101 L HN 0.344 nan 8.230 nan 0.000 0.413 102 K N 3.744 124.082 120.400 -0.103 0.000 2.435 102 K HA 0.351 4.671 4.320 -0.001 0.000 0.251 102 K C 0.147 176.154 176.600 -0.989 0.000 0.954 102 K CA -0.896 55.092 56.287 -0.499 0.000 0.820 102 K CB 2.328 34.705 32.500 -0.206 0.000 1.292 102 K HN 0.501 nan 8.250 nan 0.000 0.436 103 L N 1.933 122.102 121.223 -1.756 0.000 2.079 103 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 103 L C 1.974 178.557 176.870 -0.478 0.000 1.081 103 L CA 2.379 56.349 54.840 -1.451 0.000 0.752 103 L CB -0.723 40.413 42.059 -1.539 0.000 0.896 103 L HN 0.956 nan 8.230 nan 0.000 0.433 104 T N -4.626 109.748 114.554 -0.299 0.000 3.007 104 T HA -0.106 4.243 4.350 -0.001 0.000 0.270 104 T C 1.468 176.078 174.700 -0.150 0.000 1.107 104 T CA 0.879 62.902 62.100 -0.128 0.000 1.118 104 T CB -0.645 68.204 68.868 -0.031 0.000 0.889 104 T HN 0.315 nan 8.240 nan 0.000 0.506 105 D N 0.862 121.122 120.400 -0.233 0.000 2.263 105 D HA -0.054 4.586 4.640 -0.001 0.000 0.208 105 D C 0.820 176.832 176.300 -0.480 0.000 0.971 105 D CA 0.993 54.782 54.000 -0.352 0.000 0.867 105 D CB -0.294 40.221 40.800 -0.475 0.000 0.929 105 D HN 0.589 nan 8.370 nan 0.000 0.492 106 Y N 0.205 120.430 120.300 -0.126 0.000 2.457 106 Y HA 0.145 4.695 4.550 -0.001 0.000 0.263 106 Y C 0.840 176.704 175.900 -0.060 0.000 1.164 106 Y CA -0.379 57.679 58.100 -0.071 0.000 1.274 106 Y CB 0.236 38.658 38.460 -0.064 0.000 1.097 106 Y HN -0.334 nan 8.280 nan 0.000 0.523 107 R N 0.533 121.035 120.500 0.004 0.000 2.640 107 R HA 0.150 4.490 4.340 -0.001 0.000 0.270 107 R C 1.348 177.654 176.300 0.009 0.000 1.024 107 R CA 0.885 56.981 56.100 -0.007 0.000 1.085 107 R CB -0.176 30.102 30.300 -0.037 0.000 0.963 107 R HN 0.588 nan 8.270 nan 0.000 0.426 108 G N 1.440 110.252 108.800 0.021 0.000 2.195 108 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.246 108 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.246 108 G C -0.093 174.862 174.900 0.091 0.000 0.984 108 G CA 0.340 45.465 45.100 0.043 0.000 0.633 108 G HN 0.491 nan 8.290 nan 0.000 0.525 109 K N -0.660 119.812 120.400 0.119 0.000 2.385 109 K HA 0.589 4.908 4.320 -0.001 0.000 0.248 109 K C -0.779 175.944 176.600 0.206 0.000 0.955 109 K CA -1.090 55.317 56.287 0.200 0.000 0.816 109 K CB 1.689 34.324 32.500 0.226 0.000 1.250 109 K HN 0.025 nan 8.250 nan 0.000 0.434 110 Y N 1.194 121.573 120.300 0.131 0.000 2.480 110 Y HA 0.142 4.691 4.550 -0.001 0.000 0.338 110 Y C -0.105 175.869 175.900 0.124 0.000 1.220 110 Y CA 0.176 58.355 58.100 0.130 0.000 1.430 110 Y CB 0.479 39.035 38.460 0.160 0.000 1.311 110 Y HN 0.314 nan 8.280 nan 0.000 0.575 111 L N 3.469 124.786 121.223 0.156 0.000 2.409 111 L HA 0.552 4.891 4.340 -0.001 0.000 0.272 111 L C -1.507 175.429 176.870 0.110 0.000 0.980 111 L CA -0.716 54.160 54.840 0.060 0.000 0.826 111 L CB 1.687 43.697 42.059 -0.083 0.000 1.268 111 L HN 0.312 nan 8.230 nan 0.000 0.407 112 V N 5.906 125.849 119.914 0.048 0.000 2.353 112 V HA 0.280 4.400 4.120 -0.001 0.000 0.264 112 V C -0.541 175.569 176.094 0.027 0.000 1.049 112 V CA -0.194 62.119 62.300 0.022 0.000 0.896 112 V CB 0.461 32.176 31.823 -0.180 0.000 1.025 112 V HN 0.596 nan 8.190 nan 0.000 0.475 113 F N 8.742 128.661 119.950 -0.052 0.000 2.375 113 F HA 0.743 5.269 4.527 -0.001 0.000 0.361 113 F C -0.605 175.153 175.800 -0.071 0.000 1.117 113 F CA -2.027 55.857 58.000 -0.193 0.000 1.037 113 F CB 0.981 39.875 39.000 -0.176 0.000 1.192 113 F HN 0.441 nan 8.300 nan 0.000 0.452 114 F N 4.886 124.377 119.950 -0.765 0.000 2.565 114 F HA 0.759 5.286 4.527 -0.001 0.000 0.313 114 F C -2.015 173.351 175.800 -0.723 0.000 1.091 114 F CA -1.744 55.914 58.000 -0.570 0.000 0.915 114 F CB 0.863 39.653 39.000 -0.351 0.000 1.208 114 F HN 0.187 nan 8.300 nan 0.000 0.453 115 F N 3.053 122.852 119.950 -0.252 0.000 2.397 115 F HA 0.551 5.077 4.527 -0.002 0.000 0.331 115 F C -0.404 175.448 175.800 0.087 0.000 1.090 115 F CA -0.857 56.988 58.000 -0.258 0.000 1.065 115 F CB 1.311 40.184 39.000 -0.212 0.000 1.184 115 F HN 0.604 nan 8.300 nan 0.000 0.499 116 Y N 0.919 121.303 120.300 0.139 0.000 2.499 116 Y HA 0.577 5.127 4.550 -0.001 0.000 0.347 116 Y C -2.663 173.296 175.900 0.098 0.000 0.987 116 Y CA -3.292 54.906 58.100 0.163 0.000 1.044 116 Y CB 0.750 39.325 38.460 0.192 0.000 1.245 116 Y HN 0.225 nan 8.280 nan 0.000 0.461 117 P HA -0.134 nan 4.420 nan 0.000 0.211 117 P C -0.642 176.526 177.300 -0.219 0.000 1.181 117 P CA 1.830 64.864 63.100 -0.110 0.000 0.929 117 P CB 0.321 31.876 31.700 -0.241 0.000 0.789 118 L N -2.504 118.664 121.223 -0.091 0.000 2.549 118 L HA 0.294 4.633 4.340 -0.001 0.000 0.259 118 L C -0.877 175.879 176.870 -0.190 0.000 0.934 118 L CA -1.146 53.602 54.840 -0.154 0.000 0.865 118 L CB 2.196 44.093 42.059 -0.270 0.000 1.352 118 L HN -0.246 nan 8.230 nan 0.000 0.410 119 D N 1.603 121.800 120.400 -0.339 0.000 2.423 119 D HA 0.229 4.868 4.640 -0.001 0.000 0.238 119 D C 0.231 175.896 176.300 -1.059 0.000 1.142 119 D CA 0.681 53.941 54.000 -1.234 0.000 0.884 119 D CB 0.270 40.608 40.800 -0.770 0.000 1.199 119 D HN 0.390 nan 8.370 nan 0.000 0.438 120 F N -1.934 116.980 119.950 -1.727 0.000 3.018 120 F HA -0.287 4.239 4.527 -0.001 0.000 0.287 120 F C 1.298 176.759 175.800 -0.565 0.000 0.813 120 F CA 0.932 58.468 58.000 -0.774 0.000 1.209 120 F CB -2.271 36.427 39.000 -0.503 0.000 1.321 120 F HN 0.421 nan 8.300 nan 0.000 0.477 121 T N -3.788 110.455 114.554 -0.518 0.000 2.766 121 T HA 0.746 5.095 4.350 -0.001 0.000 0.245 121 T C 0.843 175.150 174.700 -0.655 0.000 1.045 121 T CA 0.336 61.844 62.100 -0.988 0.000 1.038 121 T CB 0.716 69.101 68.868 -0.806 0.000 2.089 121 T HN -0.121 nan 8.240 nan 0.000 0.546 122 F N -0.731 119.285 119.950 0.110 0.000 2.444 122 F HA 0.413 4.939 4.527 -0.001 0.000 0.263 122 F C 2.592 178.451 175.800 0.098 0.000 0.912 122 F CA -0.288 57.773 58.000 0.101 0.000 1.122 122 F CB -0.845 38.195 39.000 0.068 0.000 1.246 122 F HN 0.219 nan 8.300 nan 0.000 0.752 123 V N -0.176 119.906 119.914 0.279 0.000 2.427 123 V HA -0.241 3.879 4.120 -0.001 0.000 0.248 123 V C 2.308 178.488 176.094 0.144 0.000 1.051 123 V CA 1.544 63.949 62.300 0.174 0.000 1.048 123 V CB -0.892 31.022 31.823 0.152 0.000 0.666 123 V HN 0.567 nan 8.190 nan 0.000 0.456 124 C N 0.666 120.064 119.300 0.163 0.000 2.393 124 C HA -0.120 4.339 4.460 -0.001 0.000 0.276 124 C C 0.825 175.860 174.990 0.075 0.000 1.215 124 C CA 1.710 60.824 59.018 0.160 0.000 1.743 124 C CB -2.196 25.691 27.740 0.245 0.000 2.044 124 C HN 0.507 nan 8.230 nan 0.000 0.464 125 P HA -0.121 nan 4.420 nan 0.000 0.218 125 P C 1.525 178.767 177.300 -0.097 0.000 1.149 125 P CA 2.862 65.897 63.100 -0.107 0.000 0.817 125 P CB -0.532 31.142 31.700 -0.045 0.000 0.785 126 T N -2.061 112.490 114.554 -0.006 0.000 2.788 126 T HA -0.152 4.197 4.350 -0.001 0.000 0.268 126 T C 1.776 176.462 174.700 -0.024 0.000 1.044 126 T CA 1.231 63.322 62.100 -0.015 0.000 1.139 126 T CB -0.824 68.053 68.868 0.015 0.000 0.867 126 T HN 0.218 nan 8.240 nan 0.000 0.454 127 E N 0.712 120.918 120.200 0.010 0.000 2.076 127 E HA 0.080 4.430 4.350 -0.001 0.000 0.190 127 E C 2.270 178.958 176.600 0.145 0.000 0.979 127 E CA 1.030 57.454 56.400 0.039 0.000 0.807 127 E CB -0.230 29.508 29.700 0.062 0.000 0.761 127 E HN 0.533 nan 8.360 nan 0.000 0.454 128 I N 1.120 121.751 120.570 0.101 0.000 2.179 128 I HA -0.275 3.894 4.170 -0.001 0.000 0.242 128 I C 2.360 178.498 176.117 0.034 0.000 1.088 128 I CA 1.135 62.496 61.300 0.102 0.000 1.357 128 I CB -0.185 37.671 38.000 -0.241 0.000 1.051 128 I HN 0.090 nan 8.210 nan 0.000 0.409 129 I N 0.600 121.129 120.570 -0.068 0.000 2.315 129 I HA -0.260 3.909 4.170 -0.001 0.000 0.248 129 I C 2.772 178.871 176.117 -0.030 0.000 1.117 129 I CA 1.219 62.475 61.300 -0.074 0.000 1.404 129 I CB -0.423 37.510 38.000 -0.112 0.000 1.071 129 I HN 0.177 nan 8.210 nan 0.000 0.419 130 A N 0.684 123.476 122.820 -0.047 0.000 1.902 130 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 130 A C 2.077 179.588 177.584 -0.122 0.000 1.181 130 A CA 1.585 53.549 52.037 -0.122 0.000 0.623 130 A CB -0.898 17.968 19.000 -0.223 0.000 0.818 130 A HN 0.312 nan 8.150 nan 0.000 0.443 131 F N 0.167 120.108 119.950 -0.016 0.000 2.128 131 F HA 0.044 4.570 4.527 -0.001 0.000 0.295 131 F C 2.692 178.527 175.800 0.058 0.000 1.100 131 F CA 1.191 59.204 58.000 0.021 0.000 1.260 131 F CB -0.901 38.065 39.000 -0.056 0.000 1.009 131 F HN 0.274 nan 8.300 nan 0.000 0.476 132 G N -0.508 108.414 108.800 0.205 0.000 2.418 132 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.217 132 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.217 132 G C 1.231 176.183 174.900 0.087 0.000 1.158 132 G CA 1.181 46.348 45.100 0.112 0.000 0.771 132 G HN 0.215 nan 8.290 nan 0.000 0.545 133 D N 0.049 120.481 120.400 0.054 0.000 2.310 133 D HA 0.017 4.656 4.640 -0.001 0.000 0.212 133 D C 2.135 178.467 176.300 0.054 0.000 0.965 133 D CA 0.503 54.522 54.000 0.032 0.000 0.879 133 D CB 0.020 40.818 40.800 -0.004 0.000 0.921 133 D HN 0.282 nan 8.370 nan 0.000 0.510 134 R N -0.001 120.560 120.500 0.102 0.000 2.586 134 R HA 0.164 4.503 4.340 -0.001 0.000 0.336 134 R C 1.286 177.744 176.300 0.263 0.000 1.060 134 R CA -0.244 55.933 56.100 0.128 0.000 1.079 134 R CB 0.317 30.669 30.300 0.086 0.000 1.317 134 R HN 0.002 nan 8.270 nan 0.000 0.568 135 L N 1.444 122.824 121.223 0.261 0.000 2.127 135 L HA -0.165 4.175 4.340 -0.001 0.000 0.211 135 L C 1.728 178.775 176.870 0.296 0.000 1.089 135 L CA 1.905 56.945 54.840 0.333 0.000 0.757 135 L CB -0.037 42.141 42.059 0.198 0.000 0.899 135 L HN 0.106 nan 8.230 nan 0.000 0.434 136 E N -0.167 120.134 120.200 0.169 0.000 2.268 136 E HA -0.199 4.150 4.350 -0.001 0.000 0.195 136 E C 1.992 178.634 176.600 0.070 0.000 0.995 136 E CA 0.895 57.362 56.400 0.112 0.000 0.836 136 E CB -0.111 29.627 29.700 0.064 0.000 0.763 136 E HN 0.670 nan 8.360 nan 0.000 0.491 137 E N -0.600 119.609 120.200 0.015 0.000 2.268 137 E HA -0.090 4.259 4.350 -0.001 0.000 0.195 137 E C 1.380 177.806 176.600 -0.290 0.000 0.995 137 E CA 0.537 56.837 56.400 -0.166 0.000 0.836 137 E CB -0.046 29.480 29.700 -0.289 0.000 0.763 137 E HN 0.244 nan 8.360 nan 0.000 0.491 138 F N 0.115 120.125 119.950 0.100 0.000 2.243 138 F HA 0.117 4.644 4.527 -0.001 0.000 0.287 138 F C 2.350 178.216 175.800 0.111 0.000 1.067 138 F CA 0.242 58.315 58.000 0.122 0.000 1.304 138 F CB -0.067 39.030 39.000 0.162 0.000 1.087 138 F HN -0.223 nan 8.300 nan 0.000 0.513 139 R N 0.462 121.136 120.500 0.290 0.000 2.127 139 R HA -0.138 4.201 4.340 -0.001 0.000 0.238 139 R C 2.208 178.588 176.300 0.134 0.000 1.134 139 R CA 1.617 57.836 56.100 0.197 0.000 0.975 139 R CB -0.797 29.602 30.300 0.164 0.000 0.865 139 R HN 0.354 nan 8.270 nan 0.000 0.447 140 S N 0.992 116.751 115.700 0.099 0.000 2.515 140 S HA -0.049 4.420 4.470 -0.001 0.000 0.231 140 S C 1.517 176.154 174.600 0.061 0.000 0.987 140 S CA 0.587 58.825 58.200 0.063 0.000 0.936 140 S CB -0.364 62.856 63.200 0.034 0.000 0.766 140 S HN 0.504 nan 8.310 nan 0.000 0.528 141 I N -2.163 118.454 120.570 0.078 0.000 3.283 141 I HA 0.512 4.681 4.170 -0.001 0.000 0.342 141 I C 0.076 176.261 176.117 0.112 0.000 1.510 141 I CA -0.646 60.699 61.300 0.073 0.000 1.006 141 I CB -0.639 37.386 38.000 0.041 0.000 1.596 141 I HN 0.058 nan 8.210 nan 0.000 0.509 142 N N 1.441 120.222 118.700 0.134 0.000 2.735 142 N HA -0.168 4.571 4.740 -0.001 0.000 0.248 142 N C -0.885 174.766 175.510 0.235 0.000 1.083 142 N CA 1.450 54.598 53.050 0.164 0.000 0.703 142 N CB -1.038 37.538 38.487 0.147 0.000 1.005 142 N HN 0.705 nan 8.380 nan 0.000 0.550 143 T N 0.265 114.977 114.554 0.263 0.000 2.861 143 T HA 0.463 4.812 4.350 -0.001 0.000 0.287 143 T C -0.480 174.399 174.700 0.299 0.000 1.003 143 T CA -0.803 61.496 62.100 0.332 0.000 0.977 143 T CB 2.202 71.322 68.868 0.419 0.000 0.996 143 T HN 0.011 nan 8.240 nan 0.000 0.448 144 E N 1.285 121.623 120.200 0.231 0.000 2.264 144 E HA 0.731 5.080 4.350 -0.001 0.000 0.260 144 E C -0.905 175.683 176.600 -0.022 0.000 0.961 144 E CA -0.839 55.655 56.400 0.156 0.000 0.834 144 E CB 2.343 32.203 29.700 0.266 0.000 1.230 144 E HN 0.324 nan 8.360 nan 0.000 0.412 145 V N 0.966 120.834 119.914 -0.077 0.000 2.638 145 V HA 0.433 4.552 4.120 -0.001 0.000 0.306 145 V C -0.547 175.443 176.094 -0.174 0.000 1.052 145 V CA -0.820 61.369 62.300 -0.186 0.000 0.885 145 V CB 2.059 33.740 31.823 -0.237 0.000 0.999 145 V HN 0.347 nan 8.190 nan 0.000 0.424 146 V N 3.180 122.950 119.914 -0.241 0.000 2.638 146 V HA 0.870 4.989 4.120 -0.001 0.000 0.306 146 V C 0.125 175.855 176.094 -0.608 0.000 1.052 146 V CA -0.470 61.660 62.300 -0.284 0.000 0.885 146 V CB 2.017 33.731 31.823 -0.182 0.000 0.999 146 V HN 1.049 nan 8.190 nan 0.000 0.424 147 A N 3.157 125.538 122.820 -0.731 0.000 2.325 147 A HA 0.843 5.162 4.320 -0.001 0.000 0.333 147 A C -0.604 176.569 177.584 -0.685 0.000 1.155 147 A CA -0.459 50.919 52.037 -1.099 0.000 0.814 147 A CB 1.475 19.912 19.000 -0.939 0.000 1.206 147 A HN 1.089 nan 8.150 nan 0.000 0.482 148 C N 1.951 120.788 119.300 -0.773 0.000 2.686 148 C HA 0.877 5.337 4.460 -0.001 0.000 0.318 148 C C 0.019 174.618 174.990 -0.652 0.000 1.160 148 C CA 0.326 58.949 59.018 -0.658 0.000 1.396 148 C CB 0.666 27.781 27.740 -1.042 0.000 1.924 148 C HN 1.509 nan 8.230 nan 0.000 0.471 149 S N 3.015 118.423 115.700 -0.488 0.000 2.697 149 S HA 0.564 5.033 4.470 -0.001 0.000 0.289 149 S C 0.626 175.159 174.600 -0.111 0.000 1.149 149 S CA 0.068 57.993 58.200 -0.458 0.000 0.850 149 S CB 1.025 63.705 63.200 -0.866 0.000 1.151 149 S HN 1.898 nan 8.310 nan 0.000 0.491 150 V N -1.539 118.350 119.914 -0.042 0.000 3.305 150 V HA 0.130 4.250 4.120 -0.001 0.000 0.269 150 V C 0.373 176.472 176.094 0.009 0.000 1.157 150 V CA 0.638 62.981 62.300 0.072 0.000 1.157 150 V CB -1.376 30.553 31.823 0.176 0.000 0.772 150 V HN 0.742 nan 8.190 nan 0.000 0.498 151 D N 2.343 122.698 120.400 -0.076 0.000 2.368 151 D HA 0.181 4.820 4.640 -0.001 0.000 0.240 151 D C 0.738 176.836 176.300 -0.336 0.000 1.169 151 D CA 0.946 54.851 54.000 -0.158 0.000 0.906 151 D CB 1.418 42.134 40.800 -0.140 0.000 1.187 151 D HN 0.618 nan 8.370 nan 0.000 0.435 152 S N 0.497 116.057 115.700 -0.233 0.000 2.600 152 S HA -0.051 4.418 4.470 -0.001 0.000 0.265 152 S C 1.262 175.607 174.600 -0.426 0.000 1.325 152 S CA -0.517 57.554 58.200 -0.215 0.000 1.002 152 S CB 1.332 64.561 63.200 0.047 0.000 0.921 152 S HN 0.497 nan 8.310 nan 0.000 0.554 153 Q N 0.843 120.369 119.800 -0.458 0.000 2.224 153 Q HA -0.114 4.225 4.340 -0.001 0.000 0.203 153 Q C 1.424 177.229 176.000 -0.326 0.000 0.970 153 Q CA 1.425 56.916 55.803 -0.520 0.000 0.865 153 Q CB -0.750 27.391 28.738 -0.994 0.000 0.922 153 Q HN 0.786 nan 8.270 nan 0.000 0.445 154 F N 2.139 122.043 119.950 -0.077 0.000 2.186 154 F HA -0.044 4.482 4.527 -0.002 0.000 0.299 154 F C 2.489 178.403 175.800 0.191 0.000 1.090 154 F CA 1.583 59.679 58.000 0.159 0.000 1.307 154 F CB -0.705 38.350 39.000 0.091 0.000 1.019 154 F HN 0.025 nan 8.300 nan 0.000 0.489 155 T N -1.620 113.105 114.554 0.284 0.000 2.812 155 T HA -0.154 4.196 4.350 -0.001 0.000 0.264 155 T C 1.721 176.648 174.700 0.379 0.000 1.042 155 T CA 1.435 63.715 62.100 0.301 0.000 1.140 155 T CB -0.356 68.624 68.868 0.187 0.000 0.870 155 T HN 0.184 nan 8.240 nan 0.000 0.445 156 H N 0.812 120.019 119.070 0.228 0.000 2.319 156 H HA -0.032 4.523 4.556 -0.001 0.000 0.297 156 H C 2.182 177.662 175.328 0.254 0.000 1.097 156 H CA 1.103 57.301 56.048 0.249 0.000 1.285 156 H CB -0.863 28.999 29.762 0.166 0.000 1.368 156 H HN 0.164 nan 8.280 nan 0.000 0.495 157 L N 0.587 122.047 121.223 0.396 0.000 2.056 157 L HA -0.032 4.307 4.340 -0.001 0.000 0.207 157 L C 2.463 179.499 176.870 0.277 0.000 1.078 157 L CA 1.796 56.815 54.840 0.299 0.000 0.749 157 L CB -1.001 41.245 42.059 0.312 0.000 0.901 157 L HN 0.218 nan 8.230 nan 0.000 0.433 158 A N -1.274 121.757 122.820 0.352 0.000 1.908 158 A HA -0.289 4.030 4.320 -0.001 0.000 0.218 158 A C 2.142 179.997 177.584 0.451 0.000 1.181 158 A CA 1.907 54.180 52.037 0.393 0.000 0.627 158 A CB -1.418 17.857 19.000 0.458 0.000 0.818 158 A HN 0.722 nan 8.150 nan 0.000 0.445 159 W N 0.435 121.790 121.300 0.091 0.000 2.409 159 W HA -0.047 4.612 4.660 -0.001 0.000 0.299 159 W C 1.865 178.291 176.519 -0.155 0.000 1.203 159 W CA 1.037 58.185 57.345 -0.329 0.000 1.298 159 W CB -0.557 28.529 29.460 -0.623 0.000 1.127 159 W HN 0.318 nan 8.180 nan 0.000 0.528 160 I N 1.039 121.621 120.570 0.021 0.000 2.208 160 I HA -0.362 3.807 4.170 -0.001 0.000 0.245 160 I C 1.544 177.641 176.117 -0.032 0.000 1.097 160 I CA 1.455 62.700 61.300 -0.090 0.000 1.363 160 I CB -0.646 37.338 38.000 -0.026 0.000 1.051 160 I HN -0.108 nan 8.210 nan 0.000 0.413 161 N N 0.307 119.046 118.700 0.065 0.000 2.515 161 N HA -0.002 4.737 4.740 -0.001 0.000 0.191 161 N C -0.028 175.543 175.510 0.102 0.000 1.182 161 N CA 0.465 53.563 53.050 0.080 0.000 0.879 161 N CB -0.121 38.434 38.487 0.114 0.000 0.984 161 N HN 0.233 nan 8.380 nan 0.000 0.453 162 T N 2.234 116.852 114.554 0.108 0.000 2.795 162 T HA 0.343 4.693 4.350 -0.001 0.000 0.282 162 T C -2.511 172.215 174.700 0.045 0.000 0.980 162 T CA -1.473 60.714 62.100 0.144 0.000 1.012 162 T CB 2.133 71.186 68.868 0.309 0.000 0.936 162 T HN -0.077 nan 8.240 nan 0.000 0.457 163 P HA 0.207 nan 4.420 nan 0.000 0.269 163 P C 0.813 178.111 177.300 -0.002 0.000 1.215 163 P CA -0.354 62.755 63.100 0.015 0.000 0.780 163 P CB 0.708 32.427 31.700 0.032 0.000 0.898 164 R N 1.791 122.270 120.500 -0.036 0.000 2.127 164 R HA -0.148 4.191 4.340 -0.001 0.000 0.238 164 R C 1.914 178.216 176.300 0.003 0.000 1.134 164 R CA 1.483 57.556 56.100 -0.046 0.000 0.975 164 R CB -0.276 29.988 30.300 -0.060 0.000 0.865 164 R HN 0.460 nan 8.270 nan 0.000 0.447 165 R N 0.355 120.865 120.500 0.018 0.000 2.285 165 R HA -0.083 4.256 4.340 -0.001 0.000 0.213 165 R C 1.310 177.647 176.300 0.062 0.000 1.068 165 R CA 0.862 56.983 56.100 0.035 0.000 1.004 165 R CB 0.119 30.436 30.300 0.029 0.000 0.873 165 R HN 0.322 nan 8.270 nan 0.000 0.467 166 Q N -0.828 119.020 119.800 0.080 0.000 2.220 166 Q HA 0.165 4.505 4.340 -0.001 0.000 0.205 166 Q C 0.416 176.520 176.000 0.174 0.000 0.865 166 Q CA 0.287 56.164 55.803 0.123 0.000 0.960 166 Q CB 1.454 30.273 28.738 0.135 0.000 1.097 166 Q HN 0.452 nan 8.270 nan 0.000 0.493 167 G N 0.308 109.194 108.800 0.144 0.000 2.136 167 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.242 167 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.242 167 G C 0.365 175.392 174.900 0.213 0.000 0.989 167 G CA -0.191 45.022 45.100 0.189 0.000 0.682 167 G HN 0.516 nan 8.290 nan 0.000 0.522 168 G N -1.301 107.542 108.800 0.071 0.000 2.543 168 G HA2 0.607 4.566 3.960 -0.001 0.000 0.290 168 G HA3 0.607 4.566 3.960 -0.001 0.000 0.290 168 G C 1.114 175.717 174.900 -0.494 0.000 1.310 168 G CA -0.298 44.694 45.100 -0.179 0.000 1.025 168 G HN 0.442 nan 8.290 nan 0.000 0.502 169 L N 0.061 120.847 121.223 -0.727 0.000 2.408 169 L HA 0.235 4.574 4.340 -0.001 0.000 0.215 169 L C 2.131 178.804 176.870 -0.328 0.000 1.081 169 L CA 0.728 55.186 54.840 -0.637 0.000 0.840 169 L CB -0.761 40.805 42.059 -0.820 0.000 1.002 169 L HN 0.946 nan 8.230 nan 0.000 0.468 170 G N 0.821 109.485 108.800 -0.228 0.000 2.596 170 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.295 170 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.295 170 G C -2.242 172.588 174.900 -0.117 0.000 1.240 170 G CA -0.450 44.573 45.100 -0.128 0.000 0.985 170 G HN 0.176 nan 8.290 nan 0.000 0.555 171 P HA 0.412 nan 4.420 nan 0.000 0.258 171 P C -0.257 176.994 177.300 -0.082 0.000 1.187 171 P CA 0.628 63.688 63.100 -0.066 0.000 0.767 171 P CB 0.348 32.020 31.700 -0.046 0.000 0.770 172 I N 4.031 124.557 120.570 -0.074 0.000 2.534 172 I HA 0.286 4.455 4.170 -0.001 0.000 0.288 172 I C 0.699 176.792 176.117 -0.040 0.000 1.077 172 I CA -0.740 60.514 61.300 -0.075 0.000 1.051 172 I CB 1.996 39.919 38.000 -0.127 0.000 1.234 172 I HN 0.212 nan 8.210 nan 0.000 0.425 173 R N 6.352 126.841 120.500 -0.019 0.000 2.476 173 R HA 0.322 4.661 4.340 -0.001 0.000 0.276 173 R C -0.095 176.216 176.300 0.018 0.000 0.941 173 R CA -0.075 56.029 56.100 0.008 0.000 1.088 173 R CB 0.427 30.742 30.300 0.026 0.000 1.216 173 R HN 0.550 nan 8.270 nan 0.000 0.533 174 I N -0.988 119.579 120.570 -0.004 0.000 2.392 174 I HA 0.522 4.691 4.170 -0.001 0.000 0.295 174 I C -2.636 173.455 176.117 -0.042 0.000 0.985 174 I CA -2.996 58.298 61.300 -0.010 0.000 1.221 174 I CB 1.226 39.213 38.000 -0.021 0.000 1.366 174 I HN -0.315 nan 8.210 nan 0.000 0.467 175 P HA 0.202 nan 4.420 nan 0.000 0.268 175 P C -0.970 176.259 177.300 -0.119 0.000 1.204 175 P CA 0.062 63.148 63.100 -0.023 0.000 0.768 175 P CB 0.511 32.242 31.700 0.053 0.000 0.842 176 L N 3.654 124.804 121.223 -0.123 0.000 2.277 176 L HA 0.319 4.659 4.340 -0.001 0.000 0.284 176 L C 0.061 176.866 176.870 -0.108 0.000 1.028 176 L CA -1.032 53.658 54.840 -0.250 0.000 0.835 176 L CB 0.876 42.663 42.059 -0.455 0.000 1.215 176 L HN 0.267 nan 8.230 nan 0.000 0.425 177 L N 2.938 124.080 121.223 -0.135 0.000 2.349 177 L HA 0.299 4.638 4.340 -0.001 0.000 0.275 177 L C 0.393 177.312 176.870 0.083 0.000 1.115 177 L CA 0.625 55.418 54.840 -0.077 0.000 0.820 177 L CB 1.652 43.528 42.059 -0.305 0.000 1.135 177 L HN 0.508 nan 8.230 nan 0.000 0.445 178 S N 2.730 118.464 115.700 0.058 0.000 2.480 178 S HA 0.336 4.805 4.470 -0.001 0.000 0.286 178 S C -0.308 174.263 174.600 -0.048 0.000 1.180 178 S CA -0.551 57.632 58.200 -0.029 0.000 1.075 178 S CB 0.549 63.643 63.200 -0.177 0.000 0.996 178 S HN 0.723 nan 8.310 nan 0.000 0.487 179 D N 4.688 125.072 120.400 -0.027 0.000 3.010 179 D HA 0.269 4.908 4.640 -0.001 0.000 0.347 179 D C 1.240 177.568 176.300 0.046 0.000 1.340 179 D CA -0.233 53.780 54.000 0.022 0.000 0.858 179 D CB -0.274 40.573 40.800 0.079 0.000 1.111 179 D HN 0.560 nan 8.370 nan 0.000 0.482 180 L N -0.098 121.109 121.223 -0.027 0.000 2.043 180 L HA -0.186 4.154 4.340 -0.001 0.000 0.212 180 L C 2.381 179.129 176.870 -0.203 0.000 1.075 180 L CA 1.908 56.709 54.840 -0.066 0.000 0.752 180 L CB -0.527 41.483 42.059 -0.083 0.000 0.891 180 L HN 0.377 nan 8.230 nan 0.000 0.432 181 T N -4.987 109.466 114.554 -0.169 0.000 3.085 181 T HA -0.125 4.224 4.350 -0.001 0.000 0.263 181 T C 0.788 175.309 174.700 -0.299 0.000 1.127 181 T CA 0.893 62.840 62.100 -0.255 0.000 1.103 181 T CB -0.388 68.407 68.868 -0.120 0.000 0.921 181 T HN 0.625 nan 8.240 nan 0.000 0.510 182 H N -1.243 117.746 119.070 -0.135 0.000 3.641 182 H HA -0.199 4.357 4.556 -0.001 0.000 0.193 182 H C 1.418 176.629 175.328 -0.196 0.000 1.013 182 H CA 0.551 56.448 56.048 -0.252 0.000 1.212 182 H CB -1.541 27.849 29.762 -0.620 0.000 1.089 182 H HN 0.357 nan 8.280 nan 0.000 0.339 183 Q N 1.332 121.139 119.800 0.011 0.000 2.119 183 Q HA 0.002 4.341 4.340 -0.001 0.000 0.201 183 Q C 2.076 178.134 176.000 0.097 0.000 0.972 183 Q CA 2.023 57.843 55.803 0.029 0.000 0.847 183 Q CB -0.053 28.708 28.738 0.039 0.000 0.903 183 Q HN 0.728 nan 8.270 nan 0.000 0.433 184 I N -0.614 120.042 120.570 0.142 0.000 2.202 184 I HA -0.259 3.910 4.170 -0.001 0.000 0.242 184 I C 2.151 178.438 176.117 0.284 0.000 1.091 184 I CA 1.181 62.638 61.300 0.261 0.000 1.368 184 I CB -0.382 37.749 38.000 0.219 0.000 1.058 184 I HN 0.070 nan 8.210 nan 0.000 0.410 185 S N 0.708 116.488 115.700 0.132 0.000 2.370 185 S HA -0.209 4.261 4.470 -0.001 0.000 0.226 185 S C 1.969 176.531 174.600 -0.062 0.000 1.033 185 S CA 1.440 59.547 58.200 -0.156 0.000 1.011 185 S CB -0.241 62.917 63.200 -0.070 0.000 0.852 185 S HN 0.369 nan 8.310 nan 0.000 0.457 186 K N 0.794 121.193 120.400 -0.002 0.000 2.057 186 K HA -0.079 4.240 4.320 -0.001 0.000 0.206 186 K C 1.604 178.231 176.600 0.044 0.000 1.050 186 K CA 1.364 57.660 56.287 0.016 0.000 0.935 186 K CB -0.216 32.262 32.500 -0.037 0.000 0.715 186 K HN 0.196 nan 8.250 nan 0.000 0.439 187 D N -0.196 120.258 120.400 0.090 0.000 2.218 187 D HA -0.144 4.495 4.640 -0.001 0.000 0.204 187 D C 1.181 177.459 176.300 -0.037 0.000 0.976 187 D CA 1.228 55.271 54.000 0.071 0.000 0.853 187 D CB -0.019 40.875 40.800 0.156 0.000 0.939 187 D HN 0.240 nan 8.370 nan 0.000 0.481 188 Y N -0.472 119.796 120.300 -0.053 0.000 2.457 188 Y HA 0.276 4.825 4.550 -0.002 0.000 0.263 188 Y C 1.738 177.606 175.900 -0.054 0.000 1.164 188 Y CA 0.325 58.337 58.100 -0.147 0.000 1.274 188 Y CB 0.558 38.833 38.460 -0.308 0.000 1.097 188 Y HN 0.002 nan 8.280 nan 0.000 0.523 189 G N 0.459 109.290 108.800 0.051 0.000 2.160 189 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.251 189 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.251 189 G C 0.708 175.640 174.900 0.054 0.000 1.008 189 G CA 0.673 45.811 45.100 0.064 0.000 0.724 189 G HN 0.590 nan 8.290 nan 0.000 0.514 190 V N -3.620 116.276 119.914 -0.030 0.000 3.528 190 V HA 0.551 4.670 4.120 -0.001 0.000 0.294 190 V C 0.874 176.901 176.094 -0.111 0.000 1.404 190 V CA -0.065 62.178 62.300 -0.095 0.000 1.065 190 V CB -0.310 31.361 31.823 -0.253 0.000 0.904 190 V HN 0.587 nan 8.190 nan 0.000 0.435 191 Y N 2.288 122.471 120.300 -0.194 0.000 2.377 191 Y HA 0.599 5.149 4.550 -0.001 0.000 0.330 191 Y C -0.031 175.769 175.900 -0.167 0.000 1.108 191 Y CA -1.048 56.931 58.100 -0.202 0.000 1.308 191 Y CB 0.775 39.125 38.460 -0.183 0.000 1.216 191 Y HN 0.226 nan 8.280 nan 0.000 0.518 192 L N 7.111 127.805 121.223 -0.882 0.000 2.255 192 L HA 0.253 4.593 4.340 -0.001 0.000 0.289 192 L C 1.097 177.416 176.870 -0.919 0.000 1.046 192 L CA -0.471 53.954 54.840 -0.692 0.000 0.816 192 L CB 1.128 42.858 42.059 -0.550 0.000 1.197 192 L HN 0.684 nan 8.230 nan 0.000 0.427 193 E N 1.957 121.870 120.200 -0.479 0.000 2.153 193 E HA -0.189 4.160 4.350 -0.001 0.000 0.194 193 E C 1.224 177.703 176.600 -0.202 0.000 0.988 193 E CA 1.342 57.602 56.400 -0.235 0.000 0.811 193 E CB 0.186 29.875 29.700 -0.018 0.000 0.746 193 E HN 0.784 nan 8.360 nan 0.000 0.466 194 D N -0.281 119.987 120.400 -0.220 0.000 2.194 194 D HA -0.034 4.605 4.640 -0.001 0.000 0.204 194 D C 1.605 177.791 176.300 -0.190 0.000 0.964 194 D CA 0.703 54.610 54.000 -0.155 0.000 0.846 194 D CB -0.303 40.427 40.800 -0.117 0.000 0.962 194 D HN -0.074 nan 8.370 nan 0.000 0.490 195 S N -0.896 114.599 115.700 -0.341 0.000 2.483 195 S HA 0.360 4.830 4.470 -0.001 0.000 0.221 195 S C 1.715 176.101 174.600 -0.358 0.000 1.030 195 S CA 0.351 58.321 58.200 -0.384 0.000 0.925 195 S CB 0.573 63.352 63.200 -0.703 0.000 0.795 195 S HN 0.621 nan 8.310 nan 0.000 0.511 196 G N 2.251 110.777 108.800 -0.456 0.000 2.147 196 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.244 196 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.244 196 G C -0.130 174.656 174.900 -0.191 0.000 1.005 196 G CA 0.596 45.564 45.100 -0.219 0.000 0.713 196 G HN 0.853 nan 8.290 nan 0.000 0.515 197 H N -2.686 116.178 119.070 -0.344 0.000 2.933 197 H HA 0.814 5.369 4.556 -0.001 0.000 0.310 197 H C 0.186 175.352 175.328 -0.270 0.000 1.351 197 H CA -0.212 55.712 56.048 -0.207 0.000 1.137 197 H CB 0.307 30.002 29.762 -0.111 0.000 1.853 197 H HN 0.561 nan 8.280 nan 0.000 0.539 198 T N -0.266 114.345 114.554 0.096 0.000 2.874 198 T HA 0.488 4.837 4.350 -0.001 0.000 0.281 198 T C 0.427 175.201 174.700 0.124 0.000 0.994 198 T CA -0.559 61.544 62.100 0.005 0.000 1.015 198 T CB 0.601 69.446 68.868 -0.038 0.000 1.028 198 T HN 0.676 nan 8.240 nan 0.000 0.523 199 L N -0.483 120.757 121.223 0.028 0.000 2.600 199 L HA 0.547 4.887 4.340 -0.001 0.000 0.221 199 L C 0.730 177.668 176.870 0.114 0.000 1.197 199 L CA -0.946 53.939 54.840 0.076 0.000 0.838 199 L CB -0.329 41.748 42.059 0.029 0.000 1.474 199 L HN 0.593 nan 8.230 nan 0.000 0.514 200 R N 0.233 120.804 120.500 0.118 0.000 2.870 200 R HA 0.430 4.769 4.340 -0.001 0.000 0.254 200 R C -0.301 176.072 176.300 0.122 0.000 1.392 200 R CA 0.041 56.233 56.100 0.154 0.000 1.322 200 R CB -0.191 30.186 30.300 0.128 0.000 1.205 200 R HN 0.875 nan 8.270 nan 0.000 0.597 201 G N 2.532 111.437 108.800 0.175 0.000 2.335 201 G HA2 0.420 4.380 3.960 -0.001 0.000 0.314 201 G HA3 0.420 4.380 3.960 -0.001 0.000 0.314 201 G C -0.967 174.023 174.900 0.149 0.000 1.129 201 G CA -0.490 44.679 45.100 0.115 0.000 0.912 201 G HN 0.383 nan 8.290 nan 0.000 0.443 202 L N 2.295 123.425 121.223 -0.154 0.000 2.346 202 L HA 0.843 5.182 4.340 -0.001 0.000 0.276 202 L C -1.427 175.214 176.870 -0.382 0.000 1.006 202 L CA -1.013 53.778 54.840 -0.082 0.000 0.817 202 L CB 1.481 43.516 42.059 -0.041 0.000 1.272 202 L HN 0.405 nan 8.230 nan 0.000 0.421 203 F N 5.245 125.300 119.950 0.175 0.000 2.518 203 F HA 0.497 5.024 4.527 -0.001 0.000 0.323 203 F C -0.178 175.736 175.800 0.191 0.000 1.129 203 F CA -0.519 57.622 58.000 0.235 0.000 0.920 203 F CB 1.727 40.971 39.000 0.407 0.000 1.160 203 F HN 0.188 nan 8.300 nan 0.000 0.440 204 I N 5.228 125.963 120.570 0.275 0.000 2.297 204 I HA 0.365 4.534 4.170 -0.001 0.000 0.291 204 I C -0.512 175.678 176.117 0.122 0.000 1.033 204 I CA -0.283 61.145 61.300 0.214 0.000 1.253 204 I CB 0.787 38.914 38.000 0.212 0.000 1.396 204 I HN 0.456 nan 8.210 nan 0.000 0.476 205 I N 5.825 126.446 120.570 0.086 0.000 2.378 205 I HA 0.213 4.383 4.170 -0.001 0.000 0.291 205 I C -0.123 175.769 176.117 -0.374 0.000 0.992 205 I CA -0.824 60.441 61.300 -0.058 0.000 1.154 205 I CB 1.573 39.596 38.000 0.038 0.000 1.315 205 I HN 0.557 nan 8.210 nan 0.000 0.448 206 D N 4.625 124.667 120.400 -0.597 0.000 2.411 206 D HA -0.020 4.619 4.640 -0.001 0.000 0.251 206 D C 0.851 176.803 176.300 -0.581 0.000 1.201 206 D CA -0.469 52.818 54.000 -1.188 0.000 0.996 206 D CB 0.577 40.891 40.800 -0.809 0.000 1.101 206 D HN 0.644 nan 8.370 nan 0.000 0.504 207 D N -0.217 119.929 120.400 -0.422 0.000 2.311 207 D HA -0.225 4.414 4.640 -0.001 0.000 0.212 207 D C 0.758 177.016 176.300 -0.069 0.000 0.972 207 D CA 0.908 54.853 54.000 -0.091 0.000 0.887 207 D CB -0.150 40.690 40.800 0.066 0.000 0.915 207 D HN 0.470 nan 8.370 nan 0.000 0.497 208 K N -0.368 119.974 120.400 -0.097 0.000 2.404 208 K HA 0.254 4.573 4.320 -0.001 0.000 0.194 208 K C 1.174 177.729 176.600 -0.074 0.000 1.023 208 K CA 0.410 56.658 56.287 -0.065 0.000 1.094 208 K CB 0.615 33.086 32.500 -0.049 0.000 0.841 208 K HN 0.244 nan 8.250 nan 0.000 0.523 209 G N 1.589 110.329 108.800 -0.099 0.000 2.143 209 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.249 209 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.249 209 G C 0.030 174.887 174.900 -0.071 0.000 0.981 209 G CA -0.328 44.724 45.100 -0.081 0.000 0.665 209 G HN 0.138 nan 8.290 nan 0.000 0.528 210 I N 0.688 121.201 120.570 -0.095 0.000 2.396 210 I HA 0.436 4.605 4.170 -0.001 0.000 0.292 210 I C 0.653 176.723 176.117 -0.078 0.000 0.999 210 I CA -1.552 59.705 61.300 -0.071 0.000 1.310 210 I CB 1.243 39.205 38.000 -0.064 0.000 1.404 210 I HN 0.077 nan 8.210 nan 0.000 0.496 211 L N 8.109 129.320 121.223 -0.020 0.000 2.361 211 L HA 0.212 4.551 4.340 -0.001 0.000 0.278 211 L C 1.162 178.000 176.870 -0.053 0.000 1.113 211 L CA 0.569 55.425 54.840 0.026 0.000 0.849 211 L CB 0.072 42.199 42.059 0.113 0.000 1.155 211 L HN 0.449 nan 8.230 nan 0.000 0.452 212 R N 2.337 122.740 120.500 -0.162 0.000 2.279 212 R HA 0.314 4.653 4.340 -0.001 0.000 0.195 212 R C -0.153 175.954 176.300 -0.322 0.000 0.905 212 R CA 0.170 56.002 56.100 -0.447 0.000 1.044 212 R CB 0.151 29.820 30.300 -1.051 0.000 1.056 212 R HN 0.615 nan 8.270 nan 0.000 0.535 213 Q N 0.356 120.111 119.800 -0.076 0.000 2.352 213 Q HA 0.440 4.779 4.340 -0.001 0.000 0.270 213 Q C -1.633 174.412 176.000 0.075 0.000 1.006 213 Q CA -0.369 55.480 55.803 0.076 0.000 0.880 213 Q CB 2.445 31.296 28.738 0.188 0.000 1.392 213 Q HN 0.066 nan 8.270 nan 0.000 0.401 214 I N 1.929 122.514 120.570 0.025 0.000 2.499 214 I HA 0.408 4.577 4.170 -0.001 0.000 0.288 214 I C -0.563 175.476 176.117 -0.129 0.000 1.048 214 I CA -0.508 60.697 61.300 -0.158 0.000 1.062 214 I CB 2.489 40.443 38.000 -0.077 0.000 1.238 214 I HN 0.371 nan 8.210 nan 0.000 0.426 215 T N 7.278 121.704 114.554 -0.213 0.000 2.847 215 T HA 0.578 4.927 4.350 -0.001 0.000 0.291 215 T C -0.465 174.156 174.700 -0.131 0.000 0.998 215 T CA -0.426 61.613 62.100 -0.102 0.000 0.967 215 T CB 0.907 69.754 68.868 -0.036 0.000 0.954 215 T HN 0.268 nan 8.240 nan 0.000 0.441 216 L N 4.001 125.182 121.223 -0.070 0.000 2.319 216 L HA 0.562 4.901 4.340 -0.001 0.000 0.281 216 L C -0.398 176.473 176.870 0.001 0.000 1.005 216 L CA -1.020 53.798 54.840 -0.037 0.000 0.828 216 L CB 1.207 43.252 42.059 -0.023 0.000 1.227 216 L HN 0.423 nan 8.230 nan 0.000 0.415 217 N N 1.341 120.052 118.700 0.019 0.000 2.399 217 N HA 0.238 4.977 4.740 -0.001 0.000 0.295 217 N C -0.585 174.950 175.510 0.042 0.000 1.048 217 N CA -0.584 52.485 53.050 0.032 0.000 0.886 217 N CB 1.532 40.044 38.487 0.041 0.000 1.185 217 N HN 0.467 nan 8.380 nan 0.000 0.487 218 D N 0.700 121.122 120.400 0.037 0.000 2.390 218 D HA 0.016 4.655 4.640 -0.001 0.000 0.236 218 D C 1.409 177.745 176.300 0.060 0.000 1.189 218 D CA 0.036 54.061 54.000 0.042 0.000 0.887 218 D CB 0.791 41.610 40.800 0.031 0.000 1.198 218 D HN 0.378 nan 8.370 nan 0.000 0.444 219 L N 2.271 123.538 121.223 0.073 0.000 2.081 219 L HA -0.119 4.220 4.340 -0.001 0.000 0.212 219 L C -0.559 176.367 176.870 0.093 0.000 1.080 219 L CA 0.914 55.812 54.840 0.097 0.000 0.754 219 L CB -1.571 40.557 42.059 0.115 0.000 0.893 219 L HN 0.512 nan 8.230 nan 0.000 0.433 220 P HA 0.044 nan 4.420 nan 0.000 0.249 220 P C -0.044 177.290 177.300 0.058 0.000 1.229 220 P CA 0.727 63.866 63.100 0.066 0.000 0.788 220 P CB 0.308 32.034 31.700 0.043 0.000 1.072 221 V N 0.131 120.079 119.914 0.056 0.000 2.483 221 V HA 0.571 4.690 4.120 -0.001 0.000 0.297 221 V C 0.794 176.917 176.094 0.050 0.000 1.027 221 V CA -0.868 61.459 62.300 0.045 0.000 0.855 221 V CB 1.535 33.378 31.823 0.033 0.000 0.995 221 V HN 0.038 nan 8.190 nan 0.000 0.424 222 G N 3.993 112.820 108.800 0.044 0.000 2.572 222 G HA2 0.473 4.432 3.960 -0.001 0.000 0.261 222 G HA3 0.473 4.432 3.960 -0.001 0.000 0.261 222 G C -0.052 174.861 174.900 0.021 0.000 1.197 222 G CA -0.445 44.679 45.100 0.039 0.000 0.870 222 G HN 0.665 nan 8.290 nan 0.000 0.548 223 R N -0.719 119.791 120.500 0.015 0.000 2.531 223 R HA 0.525 4.865 4.340 -0.001 0.000 0.260 223 R C 0.077 176.360 176.300 -0.028 0.000 1.144 223 R CA -0.389 55.718 56.100 0.011 0.000 1.171 223 R CB 0.847 31.164 30.300 0.029 0.000 1.199 223 R HN 0.465 nan 8.270 nan 0.000 0.594 224 S N -0.453 115.234 115.700 -0.022 0.000 2.498 224 S HA 0.180 4.649 4.470 -0.001 0.000 0.317 224 S C 0.885 175.412 174.600 -0.120 0.000 1.090 224 S CA -0.817 57.339 58.200 -0.073 0.000 1.089 224 S CB 1.502 64.686 63.200 -0.026 0.000 0.997 224 S HN 0.381 nan 8.310 nan 0.000 0.470 225 V N 4.503 124.223 119.914 -0.323 0.000 2.427 225 V HA -0.099 4.020 4.120 -0.001 0.000 0.248 225 V C 2.054 178.107 176.094 -0.067 0.000 1.051 225 V CA 1.939 63.992 62.300 -0.412 0.000 1.048 225 V CB -0.450 31.032 31.823 -0.569 0.000 0.666 225 V HN 0.822 nan 8.190 nan 0.000 0.456 226 D N -0.287 120.064 120.400 -0.082 0.000 2.117 226 D HA -0.182 4.457 4.640 -0.001 0.000 0.198 226 D C 2.182 178.489 176.300 0.012 0.000 0.982 226 D CA 1.514 55.487 54.000 -0.046 0.000 0.828 226 D CB 0.069 40.833 40.800 -0.061 0.000 0.967 226 D HN 0.489 nan 8.370 nan 0.000 0.464 227 E N 0.765 120.984 120.200 0.031 0.000 2.106 227 E HA -0.114 4.235 4.350 -0.001 0.000 0.192 227 E C 1.883 178.567 176.600 0.140 0.000 0.984 227 E CA 1.361 57.804 56.400 0.072 0.000 0.806 227 E CB -0.267 29.471 29.700 0.063 0.000 0.750 227 E HN 0.032 nan 8.360 nan 0.000 0.458 228 T N 0.978 115.648 114.554 0.194 0.000 2.746 228 T HA -0.126 4.223 4.350 -0.001 0.000 0.267 228 T C 1.842 176.758 174.700 0.360 0.000 1.039 228 T CA 1.423 63.718 62.100 0.326 0.000 1.142 228 T CB -0.307 68.864 68.868 0.505 0.000 0.866 228 T HN 0.122 nan 8.240 nan 0.000 0.444 229 L N 0.444 121.826 121.223 0.266 0.000 2.046 229 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 229 L C 2.893 179.834 176.870 0.118 0.000 1.077 229 L CA 1.362 56.260 54.840 0.097 0.000 0.747 229 L CB -0.475 41.496 42.059 -0.146 0.000 0.896 229 L HN 0.158 nan 8.230 nan 0.000 0.432 230 R N 0.436 121.005 120.500 0.115 0.000 2.083 230 R HA -0.200 4.140 4.340 -0.001 0.000 0.237 230 R C 2.328 178.760 176.300 0.220 0.000 1.137 230 R CA 1.621 57.812 56.100 0.151 0.000 0.951 230 R CB -0.291 30.073 30.300 0.107 0.000 0.851 230 R HN 0.308 nan 8.270 nan 0.000 0.434 231 L N -0.020 121.332 121.223 0.214 0.000 2.017 231 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 231 L C 2.503 179.572 176.870 0.331 0.000 1.073 231 L CA 1.005 55.992 54.840 0.246 0.000 0.745 231 L CB -0.390 41.865 42.059 0.327 0.000 0.894 231 L HN 0.076 nan 8.230 nan 0.000 0.432 232 V N -0.406 119.703 119.914 0.325 0.000 2.287 232 V HA -0.337 3.782 4.120 -0.001 0.000 0.248 232 V C 2.474 178.625 176.094 0.095 0.000 1.053 232 V CA 1.817 64.262 62.300 0.241 0.000 1.027 232 V CB -0.596 31.377 31.823 0.251 0.000 0.646 232 V HN 0.497 nan 8.190 nan 0.000 0.447 233 Q N -0.235 119.656 119.800 0.151 0.000 2.096 233 Q HA -0.205 4.134 4.340 -0.001 0.000 0.204 233 Q C 2.405 178.502 176.000 0.163 0.000 0.982 233 Q CA 1.960 57.888 55.803 0.209 0.000 0.850 233 Q CB -0.454 28.473 28.738 0.316 0.000 0.901 233 Q HN 0.691 nan 8.270 nan 0.000 0.422 234 A N 0.225 123.063 122.820 0.030 0.000 1.873 234 A HA -0.158 4.162 4.320 -0.001 0.000 0.215 234 A C 1.772 179.115 177.584 -0.402 0.000 1.186 234 A CA 1.161 52.868 52.037 -0.550 0.000 0.616 234 A CB -0.731 17.957 19.000 -0.520 0.000 0.823 234 A HN 0.303 nan 8.150 nan 0.000 0.442 235 F N 0.330 120.246 119.950 -0.056 0.000 2.134 235 F HA -0.177 4.349 4.527 -0.001 0.000 0.299 235 F C 2.745 178.544 175.800 -0.001 0.000 1.097 235 F CA 1.769 59.784 58.000 0.025 0.000 1.264 235 F CB -0.585 38.531 39.000 0.194 0.000 1.001 235 F HN 0.300 nan 8.300 nan 0.000 0.479 236 Q N -1.432 118.386 119.800 0.031 0.000 2.124 236 Q HA -0.252 4.087 4.340 -0.001 0.000 0.202 236 Q C 2.071 178.094 176.000 0.038 0.000 0.977 236 Q CA 1.801 57.589 55.803 -0.026 0.000 0.850 236 Q CB -0.532 28.130 28.738 -0.127 0.000 0.901 236 Q HN 0.518 nan 8.270 nan 0.000 0.429 237 Y N 1.414 121.672 120.300 -0.070 0.000 2.163 237 Y HA -0.245 4.304 4.550 -0.001 0.000 0.288 237 Y C 2.706 178.595 175.900 -0.019 0.000 1.136 237 Y CA 1.973 60.066 58.100 -0.011 0.000 1.147 237 Y CB -0.307 38.062 38.460 -0.150 0.000 0.987 237 Y HN 0.218 nan 8.280 nan 0.000 0.509 238 T N -2.758 111.825 114.554 0.049 0.000 2.821 238 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 238 T C 1.548 176.253 174.700 0.008 0.000 1.046 238 T CA 1.461 63.569 62.100 0.013 0.000 1.139 238 T CB -0.508 68.337 68.868 -0.039 0.000 0.871 238 T HN 0.234 nan 8.240 nan 0.000 0.454 239 D N 1.439 121.866 120.400 0.044 0.000 2.123 239 D HA -0.060 4.579 4.640 -0.001 0.000 0.196 239 D C 2.034 178.291 176.300 -0.072 0.000 0.992 239 D CA 1.212 55.237 54.000 0.042 0.000 0.833 239 D CB -0.216 40.654 40.800 0.116 0.000 0.954 239 D HN 0.538 nan 8.370 nan 0.000 0.455 240 K N -0.839 119.437 120.400 -0.206 0.000 2.186 240 K HA -0.055 4.264 4.320 -0.001 0.000 0.202 240 K C 1.509 177.783 176.600 -0.544 0.000 1.052 240 K CA 0.837 56.868 56.287 -0.427 0.000 0.965 240 K CB 0.292 32.397 32.500 -0.659 0.000 0.746 240 K HN 0.206 nan 8.250 nan 0.000 0.457 241 H N -1.980 116.941 119.070 -0.247 0.000 2.855 241 H HA 0.190 4.745 4.556 -0.001 0.000 0.259 241 H C 1.121 176.381 175.328 -0.113 0.000 0.972 241 H CA 0.858 56.765 56.048 -0.236 0.000 1.213 241 H CB 1.401 30.889 29.762 -0.456 0.000 1.451 241 H HN 0.442 nan 8.280 nan 0.000 0.484 242 G N 1.641 110.450 108.800 0.015 0.000 2.168 242 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.263 242 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.263 242 G C 0.172 175.092 174.900 0.033 0.000 0.977 242 G CA 0.509 45.622 45.100 0.021 0.000 0.659 242 G HN 0.430 nan 8.290 nan 0.000 0.533 243 E N -0.438 119.796 120.200 0.056 0.000 2.312 243 E HA 0.565 4.914 4.350 -0.001 0.000 0.259 243 E C 0.569 177.168 176.600 -0.000 0.000 1.122 243 E CA -0.154 56.270 56.400 0.040 0.000 0.922 243 E CB 2.032 31.782 29.700 0.085 0.000 1.109 243 E HN 0.726 nan 8.360 nan 0.000 0.442 244 V N -2.136 117.735 119.914 -0.071 0.000 2.919 244 V HA 0.472 4.591 4.120 -0.001 0.000 0.316 244 V C -0.517 175.429 176.094 -0.248 0.000 1.077 244 V CA -0.994 61.222 62.300 -0.141 0.000 0.977 244 V CB 1.558 33.316 31.823 -0.107 0.000 1.039 244 V HN 0.716 nan 8.190 nan 0.000 0.441 245 C N 4.399 123.497 119.300 -0.337 0.000 2.255 245 C HA 0.651 5.110 4.460 -0.001 0.000 0.326 245 C C -1.729 173.130 174.990 -0.219 0.000 1.258 245 C CA -0.574 58.178 59.018 -0.444 0.000 1.676 245 C CB -0.007 27.260 27.740 -0.789 0.000 2.314 245 C HN 0.871 nan 8.230 nan 0.000 0.509 246 P HA 0.223 nan 4.420 nan 0.000 0.271 246 P C -0.195 177.124 177.300 0.032 0.000 1.244 246 P CA -0.073 62.985 63.100 -0.070 0.000 0.793 246 P CB 0.439 32.106 31.700 -0.056 0.000 0.984 247 A N 1.102 123.947 122.820 0.041 0.000 2.598 247 A HA 0.333 4.652 4.320 -0.001 0.000 0.239 247 A C 1.535 179.168 177.584 0.081 0.000 1.032 247 A CA 0.776 52.848 52.037 0.059 0.000 0.760 247 A CB -1.604 17.432 19.000 0.061 0.000 0.946 247 A HN 0.953 nan 8.150 nan 0.000 0.512 248 G N 1.041 109.888 108.800 0.079 0.000 2.166 248 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.260 248 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.260 248 G C 0.255 175.205 174.900 0.083 0.000 0.986 248 G CA 0.575 45.715 45.100 0.067 0.000 0.683 248 G HN 1.755 nan 8.290 nan 0.000 0.527 249 W N 1.545 122.799 121.300 -0.076 0.000 2.314 249 W HA 0.466 5.125 4.660 -0.001 0.000 0.339 249 W C 0.556 177.010 176.519 -0.109 0.000 1.293 249 W CA 0.622 57.902 57.345 -0.109 0.000 1.288 249 W CB 0.430 29.798 29.460 -0.154 0.000 1.186 249 W HN 0.190 nan 8.180 nan 0.000 0.566 250 K N 6.200 126.052 120.400 -0.912 0.000 2.444 250 K HA 0.389 4.708 4.320 -0.001 0.000 0.252 250 K C -2.482 172.975 176.600 -1.905 0.000 0.993 250 K CA -2.119 53.514 56.287 -1.089 0.000 0.847 250 K CB 1.654 33.843 32.500 -0.517 0.000 1.340 250 K HN 0.092 nan 8.250 nan 0.000 0.446 251 P HA -0.085 nan 4.420 nan 0.000 0.260 251 P C 0.448 177.389 177.300 -0.598 0.000 1.172 251 P CA 1.298 63.878 63.100 -0.867 0.000 0.760 251 P CB 0.305 31.800 31.700 -0.342 0.000 0.773 252 G N 1.702 110.233 108.800 -0.448 0.000 2.232 252 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.226 252 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.226 252 G C 0.481 175.207 174.900 -0.290 0.000 0.996 252 G CA -0.069 44.863 45.100 -0.281 0.000 0.626 252 G HN 0.567 nan 8.290 nan 0.000 0.509 253 S N 1.378 116.778 115.700 -0.501 0.000 2.593 253 S HA 0.477 4.946 4.470 -0.001 0.000 0.269 253 S C 0.364 174.929 174.600 -0.059 0.000 1.334 253 S CA -0.540 57.462 58.200 -0.330 0.000 1.015 253 S CB 1.068 63.957 63.200 -0.517 0.000 0.912 253 S HN 0.375 nan 8.310 nan 0.000 0.541 254 E N 2.107 122.338 120.200 0.052 0.000 2.392 254 E HA 0.181 4.531 4.350 -0.001 0.000 0.264 254 E C 0.469 177.188 176.600 0.199 0.000 1.024 254 E CA 0.127 56.619 56.400 0.153 0.000 0.903 254 E CB 0.632 30.463 29.700 0.218 0.000 0.963 254 E HN 0.744 nan 8.360 nan 0.000 0.432 255 T N -1.038 113.587 114.554 0.117 0.000 2.927 255 T HA 0.765 5.114 4.350 -0.001 0.000 0.286 255 T C 0.417 175.029 174.700 -0.147 0.000 1.040 255 T CA -0.842 61.239 62.100 -0.033 0.000 1.010 255 T CB 0.884 69.762 68.868 0.017 0.000 1.177 255 T HN 0.305 nan 8.240 nan 0.000 0.546 256 I N 0.566 120.981 120.570 -0.259 0.000 2.509 256 I HA 0.428 4.598 4.170 -0.001 0.000 0.293 256 I C -0.408 175.648 176.117 -0.101 0.000 1.020 256 I CA -1.329 59.804 61.300 -0.279 0.000 1.088 256 I CB 2.019 39.729 38.000 -0.483 0.000 1.267 256 I HN 0.542 nan 8.210 nan 0.000 0.430 257 I N 7.066 127.615 120.570 -0.035 0.000 2.379 257 I HA 0.178 4.347 4.170 -0.001 0.000 0.290 257 I C -1.776 174.353 176.117 0.019 0.000 1.063 257 I CA -1.485 59.820 61.300 0.008 0.000 1.351 257 I CB 0.764 38.784 38.000 0.033 0.000 1.410 257 I HN 0.308 nan 8.210 nan 0.000 0.505 258 P HA 0.127 nan 4.420 nan 0.000 0.225 258 P C -0.941 176.385 177.300 0.043 0.000 1.768 258 P CA 0.163 63.280 63.100 0.028 0.000 0.943 258 P CB -0.239 31.471 31.700 0.017 0.000 1.936 259 D N 0.568 121.002 120.400 0.057 0.000 2.819 259 D HA 0.333 4.972 4.640 -0.001 0.000 0.232 259 D C -1.866 174.478 176.300 0.074 0.000 1.160 259 D CA -2.369 51.664 54.000 0.056 0.000 0.858 259 D CB 1.925 42.754 40.800 0.049 0.000 1.610 259 D HN -0.245 nan 8.370 nan 0.000 0.481 260 P HA -0.073 nan 4.420 nan 0.000 0.219 260 P C 0.458 177.802 177.300 0.073 0.000 1.146 260 P CA 1.185 64.324 63.100 0.064 0.000 0.808 260 P CB 0.247 31.972 31.700 0.042 0.000 0.779 261 A N -0.519 122.340 122.820 0.065 0.000 1.871 261 A HA 0.180 4.499 4.320 -0.001 0.000 0.211 261 A C 2.455 180.088 177.584 0.081 0.000 1.207 261 A CA 1.317 53.393 52.037 0.066 0.000 0.620 261 A CB -1.640 17.389 19.000 0.048 0.000 0.860 261 A HN 0.224 nan 8.150 nan 0.000 0.450 262 G N 1.066 109.910 108.800 0.074 0.000 2.462 262 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.220 262 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.220 262 G C 1.565 176.525 174.900 0.101 0.000 1.121 262 G CA 1.312 46.456 45.100 0.074 0.000 0.758 262 G HN 0.742 nan 8.290 nan 0.000 0.559 263 K N 0.336 120.820 120.400 0.140 0.000 2.211 263 K HA 0.054 4.373 4.320 -0.001 0.000 0.204 263 K C 2.116 178.898 176.600 0.304 0.000 1.047 263 K CA 0.912 57.330 56.287 0.218 0.000 0.935 263 K CB -0.392 32.321 32.500 0.354 0.000 0.728 263 K HN 0.355 nan 8.250 nan 0.000 0.452 264 L N 0.855 122.230 121.223 0.253 0.000 2.291 264 L HA -0.092 4.247 4.340 -0.001 0.000 0.214 264 L C 3.098 180.061 176.870 0.155 0.000 1.120 264 L CA 1.288 56.275 54.840 0.244 0.000 0.799 264 L CB -0.831 41.323 42.059 0.157 0.000 0.925 264 L HN 0.395 nan 8.230 nan 0.000 0.446 265 K N 0.183 120.650 120.400 0.112 0.000 2.103 265 K HA -0.277 4.042 4.320 -0.001 0.000 0.207 265 K C 1.867 178.499 176.600 0.053 0.000 1.048 265 K CA 2.085 58.415 56.287 0.071 0.000 0.930 265 K CB -1.342 31.196 32.500 0.062 0.000 0.716 265 K HN 0.489 nan 8.250 nan 0.000 0.444 266 Y N -0.678 119.563 120.300 -0.099 0.000 2.176 266 Y HA 0.065 4.614 4.550 -0.001 0.000 0.291 266 Y C 2.101 177.870 175.900 -0.217 0.000 1.122 266 Y CA 1.529 59.491 58.100 -0.231 0.000 1.128 266 Y CB 0.063 38.256 38.460 -0.445 0.000 1.005 266 Y HN 0.151 nan 8.280 nan 0.000 0.509 267 F N 0.471 120.470 119.950 0.083 0.000 2.206 267 F HA -0.056 4.470 4.527 -0.001 0.000 0.298 267 F C 1.513 177.267 175.800 -0.076 0.000 1.090 267 F CA 1.287 59.277 58.000 -0.016 0.000 1.323 267 F CB -0.524 38.543 39.000 0.111 0.000 1.028 267 F HN 0.062 nan 8.300 nan 0.000 0.492 268 D N 0.000 120.474 120.400 0.124 0.000 6.856 268 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 268 D CA 0.000 54.038 54.000 0.063 0.000 0.868 268 D CB 0.000 40.844 40.800 0.073 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683