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 1pya_1_D DATA FIRST_RESID 83 DATA SEQUENCE FTGVQGRVIG YDILRSPEVD KAKPLFTETQ WDGSELPIYD AKPLQDALVE DATA SEQUENCE YFGTEQDRRH YPAPGSFIVC ANKGVTAERP KNDADMKPGQ GYGVWSAIAI DATA SEQUENCE SFAKDPTKDS SMFVEDAGVW ETPNEDELLE YLEGRRKAMA KSIAECGQDA DATA SEQUENCE HASFESSWIG FAYTMMEPGQ IGNAITVAPY VSLPIDSIPG GSILTPDKDM DATA SEQUENCE EIMENLTMPE WLEKMGYKSL SANNALKY 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 83 F HA 0.000 nan 4.527 nan 0.000 0.279 83 F C 0.000 175.969 175.800 0.281 0.000 0.967 83 F CA 0.000 58.119 58.000 0.199 0.000 1.383 83 F CB 0.000 39.064 39.000 0.107 0.000 1.145 84 T N 3.873 118.591 114.554 0.274 0.000 2.847 84 T HA 0.398 nan 4.350 nan 0.000 0.291 84 T C -1.113 173.699 174.700 0.186 0.000 0.998 84 T CA -0.838 61.420 62.100 0.263 0.000 0.967 84 T CB 1.702 70.620 68.868 0.084 0.000 0.954 84 T HN 0.406 8.734 8.240 0.147 0.000 0.441 85 G N 2.437 111.345 108.800 0.179 0.000 3.247 85 G HA2 0.080 nan 3.960 nan 0.000 0.163 85 G HA3 0.080 nan 3.960 nan 0.000 0.163 85 G C 0.695 175.658 174.900 0.105 0.000 1.206 85 G CA -0.882 44.296 45.100 0.130 0.000 0.918 85 G HN -0.352 8.053 8.290 0.191 0.000 0.625 86 V N -3.097 116.862 119.914 0.075 0.000 2.867 86 V HA -0.173 nan 4.120 nan 0.000 0.260 86 V C 0.650 176.780 176.094 0.060 0.000 1.099 86 V CA 2.558 64.894 62.300 0.060 0.000 1.122 86 V CB -0.889 30.958 31.823 0.039 0.000 0.708 86 V HN 0.183 8.411 8.190 0.063 0.000 0.490 87 Q N -1.348 118.494 119.800 0.070 0.000 2.392 87 Q HA 0.073 nan 4.340 nan 0.000 0.203 87 Q C 0.493 176.546 176.000 0.089 0.000 0.917 87 Q CA -0.359 55.486 55.803 0.070 0.000 0.939 87 Q CB 0.583 29.362 28.738 0.068 0.000 1.063 87 Q HN 0.300 8.569 8.270 0.077 0.047 0.516 88 G N 0.100 108.965 108.800 0.108 0.000 2.489 88 G HA2 0.266 nan 3.960 nan 0.000 0.327 88 G HA3 0.266 nan 3.960 nan 0.000 0.327 88 G C -1.508 173.446 174.900 0.090 0.000 1.189 88 G CA -0.237 44.937 45.100 0.122 0.000 0.962 88 G HN -0.243 7.961 8.290 0.104 0.149 0.486 89 R N -1.087 119.455 120.500 0.070 0.000 2.771 89 R HA 0.335 nan 4.340 nan 0.000 0.274 89 R C -1.320 174.994 176.300 0.023 0.000 0.987 89 R CA -0.943 55.182 56.100 0.041 0.000 0.908 89 R CB 3.815 34.112 30.300 -0.005 0.000 1.213 89 R HN 0.029 8.342 8.270 0.072 0.000 0.468 90 V N 2.536 122.471 119.914 0.034 0.000 2.448 90 V HA 0.326 nan 4.120 nan 0.000 0.295 90 V C -0.622 175.431 176.094 -0.068 0.000 1.025 90 V CA -1.228 61.076 62.300 0.008 0.000 0.859 90 V CB 2.439 34.328 31.823 0.111 0.000 0.988 90 V HN 0.422 8.902 8.190 0.048 -0.262 0.431 91 I N 7.340 127.816 120.570 -0.155 0.000 2.668 91 I HA -0.340 nan 4.170 nan 0.000 0.285 91 I C 0.670 176.679 176.117 -0.180 0.000 1.168 91 I CA 1.967 63.122 61.300 -0.242 0.000 1.424 91 I CB -0.146 37.645 38.000 -0.349 0.000 1.377 91 I HN 0.602 8.718 8.210 -0.158 0.000 0.560 92 G N 5.234 113.925 108.800 -0.182 0.000 2.234 92 G HA2 -0.299 nan 3.960 nan 0.000 0.235 92 G HA3 -0.299 nan 3.960 nan 0.000 0.235 92 G C -1.443 173.367 174.900 -0.150 0.000 0.997 92 G CA 0.686 45.696 45.100 -0.150 0.000 0.623 92 G HN 0.779 8.938 8.290 -0.217 0.000 0.514 93 Y N 0.507 120.624 120.300 -0.305 0.000 2.846 93 Y HA 0.308 nan 4.550 nan 0.000 0.258 93 Y C -0.728 174.968 175.900 -0.341 0.000 1.077 93 Y CA 2.521 60.374 58.100 -0.410 0.000 1.270 93 Y CB 2.265 40.390 38.460 -0.558 0.000 1.476 93 Y HN -0.423 7.743 8.280 -0.074 0.070 0.460 94 D N -1.969 118.367 120.400 -0.107 0.000 2.338 94 D HA 0.088 nan 4.640 nan 0.000 0.208 94 D C 0.539 176.747 176.300 -0.152 0.000 0.997 94 D CA 2.626 56.545 54.000 -0.135 0.000 0.880 94 D CB 2.654 43.431 40.800 -0.038 0.000 0.980 94 D HN 0.041 8.400 8.370 -0.018 0.000 0.509 95 I N -7.461 113.010 120.570 -0.165 0.000 2.730 95 I HA 0.336 nan 4.170 nan 0.000 0.298 95 I C -1.132 174.847 176.117 -0.229 0.000 1.089 95 I CA -1.598 59.587 61.300 -0.191 0.000 1.041 95 I CB 3.754 41.624 38.000 -0.218 0.000 1.235 95 I HN -0.819 7.294 8.210 -0.161 0.000 0.423 96 L N 0.095 121.188 121.223 -0.217 0.000 3.660 96 L HA -0.426 nan 4.340 nan 0.000 0.440 96 L C -0.818 175.959 176.870 -0.155 0.000 1.262 96 L CA 1.022 55.739 54.840 -0.205 0.000 0.837 96 L CB -1.956 39.874 42.059 -0.381 0.000 1.689 96 L HN 0.365 8.487 8.230 -0.179 0.000 0.890 97 R N -0.691 119.716 120.500 -0.155 0.000 2.538 97 R HA -0.180 nan 4.340 nan 0.000 0.282 97 R C -0.568 175.660 176.300 -0.120 0.000 1.009 97 R CA 0.405 56.397 56.100 -0.180 0.000 1.063 97 R CB 1.039 31.201 30.300 -0.230 0.000 0.945 97 R HN -0.505 7.675 8.270 -0.153 -0.002 0.414 98 S N 6.367 121.992 115.700 -0.125 0.000 2.523 98 S HA 0.250 nan 4.470 nan 0.000 0.275 98 S C -0.343 174.216 174.600 -0.068 0.000 1.281 98 S CA -3.059 55.100 58.200 -0.068 0.000 1.050 98 S CB 0.443 63.606 63.200 -0.060 0.000 0.937 98 S HN 0.137 8.249 8.310 -0.167 0.098 0.492 99 P HA -0.271 nan 4.420 nan 0.000 0.216 99 P C 0.695 177.998 177.300 0.005 0.000 1.150 99 P CA 2.367 65.458 63.100 -0.014 0.000 0.843 99 P CB 0.075 31.780 31.700 0.009 0.000 0.787 100 E N -4.468 115.748 120.200 0.026 0.000 2.409 100 E HA -0.216 nan 4.350 nan 0.000 0.198 100 E C 1.410 178.070 176.600 0.099 0.000 1.024 100 E CA 1.839 58.280 56.400 0.069 0.000 0.861 100 E CB -0.868 28.886 29.700 0.089 0.000 0.788 100 E HN -0.310 8.029 8.360 0.021 0.034 0.521 101 V N -1.157 118.774 119.914 0.027 0.000 2.379 101 V HA -0.234 nan 4.120 nan 0.000 0.245 101 V C 2.223 178.362 176.094 0.075 0.000 1.044 101 V CA 3.801 66.112 62.300 0.017 0.000 1.036 101 V CB -0.312 31.368 31.823 -0.238 0.000 0.664 101 V HN -0.382 7.618 8.190 -0.028 0.173 0.453 102 D N -0.737 119.663 120.400 0.001 0.000 2.234 102 D HA -0.087 nan 4.640 nan 0.000 0.205 102 D C 1.437 177.770 176.300 0.055 0.000 0.962 102 D CA 2.578 56.584 54.000 0.009 0.000 0.855 102 D CB -0.175 40.605 40.800 -0.033 0.000 0.951 102 D HN -0.359 7.992 8.370 -0.031 0.000 0.500 103 K N -2.702 117.740 120.400 0.069 0.000 2.418 103 K HA 0.041 nan 4.320 nan 0.000 0.195 103 K C -0.170 176.503 176.600 0.122 0.000 1.035 103 K CA -0.860 55.475 56.287 0.080 0.000 1.003 103 K CB -0.466 32.075 32.500 0.069 0.000 0.793 103 K HN -0.577 7.708 8.250 0.059 0.000 0.494 104 A N 1.846 124.770 122.820 0.173 0.000 2.483 104 A HA -0.119 nan 4.320 nan 0.000 0.238 104 A C -1.032 176.725 177.584 0.289 0.000 1.070 104 A CA 0.769 52.949 52.037 0.240 0.000 0.770 104 A CB 0.484 19.670 19.000 0.310 0.000 1.008 104 A HN -0.705 7.377 8.150 0.170 0.170 0.497 105 K N 3.362 123.890 120.400 0.214 0.000 2.259 105 K HA 0.349 nan 4.320 nan 0.000 0.249 105 K C -2.391 174.129 176.600 -0.133 0.000 0.942 105 K CA -2.561 53.783 56.287 0.096 0.000 0.816 105 K CB 0.889 33.409 32.500 0.033 0.000 1.155 105 K HN 0.043 8.398 8.250 0.174 0.000 0.428 106 P HA 0.037 nan 4.420 nan 0.000 0.271 106 P C -0.986 176.066 177.300 -0.415 0.000 1.218 106 P CA -0.212 62.398 63.100 -0.816 0.000 0.780 106 P CB 0.535 31.803 31.700 -0.721 0.000 0.901 107 L N -0.287 120.691 121.223 -0.409 0.000 2.162 107 L HA 0.040 nan 4.340 nan 0.000 0.205 107 L C 0.101 176.992 176.870 0.036 0.000 1.086 107 L CA 1.724 56.488 54.840 -0.127 0.000 0.778 107 L CB 0.666 42.699 42.059 -0.045 0.000 0.928 107 L HN 0.636 8.504 8.230 -0.604 0.000 0.446 108 F N -8.558 111.272 119.950 -0.200 0.000 2.858 108 F HA 0.208 nan 4.527 nan 0.000 0.319 108 F C -3.059 172.642 175.800 -0.164 0.000 1.166 108 F CA -1.126 56.784 58.000 -0.149 0.000 0.899 108 F CB 0.353 39.289 39.000 -0.106 0.000 1.332 108 F HN -0.811 7.136 8.300 -0.589 0.000 0.461 109 T N -5.243 109.368 114.554 0.096 0.000 2.924 109 T HA 0.647 nan 4.350 nan 0.000 0.291 109 T C -2.037 172.752 174.700 0.148 0.000 1.045 109 T CA -1.881 60.215 62.100 -0.007 0.000 1.015 109 T CB 2.509 71.361 68.868 -0.026 0.000 1.103 109 T HN -0.078 8.287 8.240 0.209 0.000 0.496 110 E N 0.022 120.270 120.200 0.080 0.000 2.238 110 E HA 0.386 nan 4.350 nan 0.000 0.267 110 E C -1.473 175.166 176.600 0.065 0.000 0.887 110 E CA -2.167 54.302 56.400 0.116 0.000 0.769 110 E CB 3.145 32.920 29.700 0.125 0.000 1.187 110 E HN 0.271 8.533 8.360 0.012 0.105 0.416 111 T N 6.110 120.697 114.554 0.055 0.000 2.882 111 T HA 0.380 nan 4.350 nan 0.000 0.287 111 T C -0.574 174.150 174.700 0.040 0.000 0.992 111 T CA -0.278 61.839 62.100 0.028 0.000 1.076 111 T CB 0.683 69.562 68.868 0.018 0.000 0.961 111 T HN 0.046 8.322 8.240 0.061 0.000 0.490 112 Q N 4.468 124.269 119.800 0.001 0.000 2.195 112 Q HA 0.463 nan 4.340 nan 0.000 0.250 112 Q C 1.359 177.324 176.000 -0.059 0.000 0.988 112 Q CA -2.149 53.661 55.803 0.012 0.000 0.911 112 Q CB 2.489 31.204 28.738 -0.038 0.000 1.258 112 Q HN 0.511 8.758 8.270 -0.038 0.000 0.475 113 W N 1.977 123.290 121.300 0.021 0.000 2.331 113 W HA -0.349 nan 4.660 nan 0.000 0.291 113 W C -0.586 175.953 176.519 0.033 0.000 1.214 113 W CA 2.715 60.074 57.345 0.022 0.000 1.228 113 W CB -0.758 28.704 29.460 0.004 0.000 1.135 113 W HN 0.869 9.254 8.180 0.341 0.000 0.537 114 D N -1.657 117.979 120.400 -1.272 0.000 2.349 114 D HA -0.088 nan 4.640 nan 0.000 0.224 114 D C 1.318 177.340 176.300 -0.463 0.000 1.029 114 D CA -0.585 52.754 54.000 -1.102 0.000 0.879 114 D CB -0.723 39.250 40.800 -1.378 0.000 0.906 114 D HN -0.666 6.711 8.370 -1.611 0.026 0.528 115 G N 0.224 108.848 108.800 -0.293 0.000 2.268 115 G HA2 -0.383 nan 3.960 nan 0.000 0.240 115 G HA3 -0.383 nan 3.960 nan 0.000 0.240 115 G C -0.369 174.449 174.900 -0.137 0.000 1.010 115 G CA 0.099 45.103 45.100 -0.160 0.000 0.618 115 G HN 0.195 8.140 8.290 -0.277 0.179 0.516 116 S N 1.775 117.372 115.700 -0.172 0.000 2.584 116 S HA -0.043 nan 4.470 nan 0.000 0.270 116 S C -0.647 173.919 174.600 -0.057 0.000 1.346 116 S CA -0.054 58.086 58.200 -0.101 0.000 1.018 116 S CB 1.414 64.553 63.200 -0.101 0.000 0.899 116 S HN -0.322 8.064 8.310 -0.261 -0.233 0.542 117 E N 0.143 120.326 120.200 -0.028 0.000 2.249 117 E HA 0.363 nan 4.350 nan 0.000 0.280 117 E C -1.011 175.591 176.600 0.003 0.000 1.016 117 E CA -0.918 55.476 56.400 -0.010 0.000 0.830 117 E CB 0.645 30.337 29.700 -0.013 0.000 1.081 117 E HN 0.182 8.526 8.360 -0.027 0.000 0.395 118 L N 5.219 126.449 121.223 0.011 0.000 2.276 118 L HA 0.488 nan 4.340 nan 0.000 0.286 118 L C -2.653 174.180 176.870 -0.061 0.000 1.024 118 L CA -3.727 51.127 54.840 0.024 0.000 0.826 118 L CB 2.603 44.703 42.059 0.069 0.000 1.211 118 L HN 0.659 8.791 8.230 0.011 0.105 0.422 119 P HA 0.393 nan 4.420 nan 0.000 0.276 119 P C -1.686 175.338 177.300 -0.460 0.000 1.230 119 P CA -0.699 62.227 63.100 -0.291 0.000 0.776 119 P CB 0.601 32.164 31.700 -0.227 0.000 0.888 120 I N 3.578 123.692 120.570 -0.759 0.000 2.404 120 I HA 0.589 nan 4.170 nan 0.000 0.293 120 I C -1.537 174.036 176.117 -0.906 0.000 0.992 120 I CA -0.947 59.877 61.300 -0.794 0.000 1.149 120 I CB 2.487 39.792 38.000 -1.159 0.000 1.315 120 I HN 0.537 8.260 8.210 -0.813 0.000 0.446 121 Y N 4.815 124.702 120.300 -0.688 0.000 2.602 121 Y HA 0.259 nan 4.550 nan 0.000 0.342 121 Y C -1.848 173.841 175.900 -0.353 0.000 1.029 121 Y CA -1.877 55.831 58.100 -0.652 0.000 1.080 121 Y CB 3.679 41.348 38.460 -1.319 0.000 1.284 121 Y HN 0.835 8.839 8.280 -0.460 0.000 0.485 122 D N -0.074 120.352 120.400 0.043 0.000 2.304 122 D HA 0.034 nan 4.640 nan 0.000 0.250 122 D C 0.162 176.634 176.300 0.287 0.000 1.107 122 D CA -1.025 53.057 54.000 0.136 0.000 0.885 122 D CB 1.314 42.206 40.800 0.152 0.000 1.192 122 D HN 0.437 8.847 8.370 0.066 0.000 0.436 123 A N 4.737 127.707 122.820 0.251 0.000 2.259 123 A HA 0.000 nan 4.320 nan 0.000 0.208 123 A C 0.965 178.660 177.584 0.184 0.000 1.201 123 A CA 1.282 53.496 52.037 0.296 0.000 0.824 123 A CB 0.344 19.430 19.000 0.144 0.000 0.838 123 A HN 0.727 8.852 8.150 0.147 0.114 0.485 124 K N 0.351 120.862 120.400 0.186 0.000 2.074 124 K HA -0.197 nan 4.320 nan 0.000 0.209 124 K C -1.305 175.381 176.600 0.143 0.000 1.048 124 K CA 3.737 60.121 56.287 0.163 0.000 0.926 124 K CB -2.353 30.268 32.500 0.202 0.000 0.713 124 K HN 0.424 9.021 8.250 0.212 -0.221 0.444 125 P HA -0.179 nan 4.420 nan 0.000 0.216 125 P C 1.595 178.903 177.300 0.014 0.000 1.150 125 P CA 2.714 65.864 63.100 0.083 0.000 0.837 125 P CB -0.462 31.287 31.700 0.081 0.000 0.786 126 L N -2.401 118.809 121.223 -0.021 0.000 2.095 126 L HA -0.202 nan 4.340 nan 0.000 0.204 126 L C 2.509 179.332 176.870 -0.078 0.000 1.080 126 L CA 2.251 57.042 54.840 -0.081 0.000 0.759 126 L CB -0.913 41.078 42.059 -0.112 0.000 0.914 126 L HN -0.229 7.898 8.230 0.026 0.118 0.439 127 Q N -0.460 119.293 119.800 -0.079 0.000 2.061 127 Q HA -0.441 nan 4.340 nan 0.000 0.204 127 Q C 2.703 178.691 176.000 -0.020 0.000 0.984 127 Q CA 3.375 59.082 55.803 -0.160 0.000 0.846 127 Q CB -0.291 28.212 28.738 -0.392 0.000 0.902 127 Q HN -0.319 7.921 8.270 -0.050 0.000 0.421 128 D N -0.582 119.875 120.400 0.095 0.000 2.144 128 D HA -0.228 nan 4.640 nan 0.000 0.199 128 D C 1.967 178.317 176.300 0.084 0.000 0.984 128 D CA 2.911 57.007 54.000 0.160 0.000 0.834 128 D CB -0.502 40.390 40.800 0.154 0.000 0.955 128 D HN 0.043 8.466 8.370 0.088 0.000 0.465 129 A N -0.687 122.146 122.820 0.022 0.000 1.972 129 A HA -0.195 nan 4.320 nan 0.000 0.219 129 A C 2.097 179.651 177.584 -0.051 0.000 1.169 129 A CA 2.835 54.864 52.037 -0.013 0.000 0.635 129 A CB -0.514 18.442 19.000 -0.072 0.000 0.810 129 A HN -0.233 7.839 8.150 0.008 0.083 0.446 130 L N -2.360 118.799 121.223 -0.107 0.000 2.156 130 L HA -0.182 nan 4.340 nan 0.000 0.208 130 L C 1.394 178.192 176.870 -0.120 0.000 1.095 130 L CA 3.001 57.701 54.840 -0.234 0.000 0.770 130 L CB 0.191 42.050 42.059 -0.333 0.000 0.914 130 L HN -0.491 7.669 8.230 -0.092 0.014 0.439 131 V N -1.934 117.995 119.914 0.025 0.000 2.719 131 V HA -0.253 nan 4.120 nan 0.000 0.252 131 V C 1.738 177.912 176.094 0.133 0.000 1.065 131 V CA 3.090 65.451 62.300 0.102 0.000 1.086 131 V CB -0.811 31.092 31.823 0.133 0.000 0.700 131 V HN -0.689 7.437 8.190 0.045 0.091 0.467 132 E N 1.055 121.345 120.200 0.151 0.000 2.077 132 E HA -0.391 nan 4.350 nan 0.000 0.193 132 E C 1.657 178.472 176.600 0.359 0.000 0.989 132 E CA 3.270 59.816 56.400 0.243 0.000 0.800 132 E CB -0.513 29.353 29.700 0.276 0.000 0.746 132 E HN -0.311 8.121 8.360 0.121 0.000 0.452 133 Y N 0.496 120.876 120.300 0.134 0.000 2.206 133 Y HA -0.301 nan 4.550 nan 0.000 0.292 133 Y C 2.051 178.212 175.900 0.435 0.000 1.123 133 Y CA 3.781 62.008 58.100 0.212 0.000 1.142 133 Y CB 0.543 38.951 38.460 -0.086 0.000 1.006 133 Y HN -0.660 7.666 8.280 0.224 0.089 0.518 134 F N -3.556 116.499 119.950 0.175 0.000 2.416 134 F HA 0.036 nan 4.527 nan 0.000 0.296 134 F C 0.903 176.730 175.800 0.046 0.000 1.099 134 F CA 0.018 58.087 58.000 0.116 0.000 1.427 134 F CB 0.004 39.102 39.000 0.165 0.000 1.079 134 F HN 0.003 8.484 8.300 0.303 0.000 0.536 135 G N -1.439 107.477 108.800 0.193 0.000 2.741 135 G HA2 -0.419 nan 3.960 nan 0.000 0.222 135 G HA3 -0.419 nan 3.960 nan 0.000 0.222 135 G C -1.345 173.589 174.900 0.055 0.000 1.364 135 G CA -0.459 44.668 45.100 0.045 0.000 0.866 135 G HN -0.475 7.814 8.290 0.213 0.129 0.555 136 T N -3.598 110.942 114.554 -0.022 0.000 2.949 136 T HA 0.242 nan 4.350 nan 0.000 0.287 136 T C 0.746 175.384 174.700 -0.104 0.000 1.034 136 T CA -2.335 59.745 62.100 -0.033 0.000 1.018 136 T CB 3.541 72.390 68.868 -0.031 0.000 1.135 136 T HN 0.056 8.152 8.240 -0.060 0.109 0.532 137 E N -0.274 119.862 120.200 -0.106 0.000 2.130 137 E HA -0.321 nan 4.350 nan 0.000 0.196 137 E C 2.079 178.599 176.600 -0.134 0.000 0.998 137 E CA 3.574 59.886 56.400 -0.148 0.000 0.806 137 E CB -0.263 29.375 29.700 -0.104 0.000 0.738 137 E HN 0.426 8.743 8.360 -0.071 0.000 0.459 138 Q N -4.027 115.716 119.800 -0.094 0.000 2.245 138 Q HA -0.123 nan 4.340 nan 0.000 0.201 138 Q C 0.908 176.857 176.000 -0.085 0.000 0.955 138 Q CA 1.320 57.075 55.803 -0.080 0.000 0.870 138 Q CB 0.242 28.946 28.738 -0.058 0.000 0.945 138 Q HN 0.034 8.257 8.270 -0.078 0.000 0.461 139 D N -0.461 119.881 120.400 -0.096 0.000 2.400 139 D HA 0.157 nan 4.640 nan 0.000 0.272 139 D C -1.962 174.258 176.300 -0.133 0.000 1.220 139 D CA -1.049 52.889 54.000 -0.104 0.000 0.897 139 D CB 0.319 41.063 40.800 -0.092 0.000 1.134 139 D HN -0.607 7.596 8.370 -0.098 0.108 0.507 140 R N 2.967 123.382 120.500 -0.142 0.000 2.389 140 R HA 0.152 nan 4.340 nan 0.000 0.295 140 R C -0.294 175.962 176.300 -0.073 0.000 1.075 140 R CA 1.002 57.016 56.100 -0.143 0.000 1.005 140 R CB 0.459 30.603 30.300 -0.260 0.000 0.987 140 R HN 0.201 8.396 8.270 -0.125 0.000 0.452 141 R N 2.270 122.734 120.500 -0.059 0.000 2.228 141 R HA 0.267 nan 4.340 nan 0.000 0.117 141 R C 1.465 177.535 176.300 -0.382 0.000 1.672 141 R CA -0.114 55.781 56.100 -0.342 0.000 1.446 141 R CB 2.164 32.224 30.300 -0.400 0.000 1.215 141 R HN 0.489 8.704 8.270 0.058 0.089 0.451 142 H N 0.572 119.621 119.070 -0.036 0.000 2.498 142 H HA 0.247 nan 4.556 nan 0.000 0.239 142 H C -0.928 174.301 175.328 -0.164 0.000 1.586 142 H CA -1.389 54.556 56.048 -0.171 0.000 1.164 142 H CB -1.422 28.099 29.762 -0.403 0.000 1.597 142 H HN -0.144 8.023 8.280 -0.188 0.000 0.516 143 Y N -0.535 119.645 120.300 -0.200 0.000 2.299 143 Y HA 0.111 nan 4.550 nan 0.000 0.335 143 Y C -2.050 173.604 175.900 -0.410 0.000 1.287 143 Y CA -3.167 54.623 58.100 -0.516 0.000 1.424 143 Y CB -1.343 36.931 38.460 -0.309 0.000 1.326 143 Y HN -0.615 7.605 8.280 0.015 0.069 0.567 144 P HA -0.081 nan 4.420 nan 0.000 0.268 144 P C -1.517 175.656 177.300 -0.212 0.000 1.205 144 P CA -0.292 62.647 63.100 -0.269 0.000 0.771 144 P CB 0.331 31.919 31.700 -0.187 0.000 0.858 145 A N 3.582 126.300 122.820 -0.170 0.000 2.561 145 A HA 0.016 nan 4.320 nan 0.000 0.234 145 A C -1.151 176.410 177.584 -0.038 0.000 1.055 145 A CA -0.973 50.990 52.037 -0.123 0.000 0.756 145 A CB -0.177 18.788 19.000 -0.058 0.000 0.986 145 A HN 0.097 8.167 8.150 -0.134 0.000 0.505 146 P HA -0.057 nan 4.420 nan 0.000 0.271 146 P C 0.163 177.467 177.300 0.008 0.000 1.233 146 P CA 1.265 64.383 63.100 0.029 0.000 0.764 146 P CB -0.507 31.225 31.700 0.053 0.000 0.825 147 G N 4.899 113.687 108.800 -0.019 0.000 2.157 147 G HA2 -0.302 nan 3.960 nan 0.000 0.248 147 G HA3 -0.302 nan 3.960 nan 0.000 0.248 147 G C -0.069 174.817 174.900 -0.024 0.000 0.979 147 G CA -0.222 44.855 45.100 -0.038 0.000 0.650 147 G HN 0.449 8.722 8.290 -0.029 0.000 0.529 148 S N 1.541 117.241 115.700 0.001 0.000 2.596 148 S HA -0.046 nan 4.470 nan 0.000 0.260 148 S C -0.031 174.579 174.600 0.017 0.000 1.336 148 S CA 0.328 58.584 58.200 0.094 0.000 0.993 148 S CB 1.007 64.242 63.200 0.058 0.000 0.923 148 S HN -0.284 7.972 8.310 -0.016 0.044 0.567 149 F N 0.280 120.237 119.950 0.013 0.000 2.402 149 F HA 0.192 nan 4.527 nan 0.000 0.355 149 F C -0.728 175.090 175.800 0.031 0.000 1.123 149 F CA -0.214 57.797 58.000 0.019 0.000 1.021 149 F CB 1.336 40.345 39.000 0.016 0.000 1.160 149 F HN -0.156 8.381 8.300 0.395 0.000 0.451 150 I N 5.595 126.235 120.570 0.117 0.000 2.410 150 I HA 0.166 nan 4.170 nan 0.000 0.286 150 I C -1.536 174.659 176.117 0.131 0.000 1.009 150 I CA -1.500 59.873 61.300 0.122 0.000 1.111 150 I CB 0.824 38.873 38.000 0.081 0.000 1.262 150 I HN 0.151 8.387 8.210 0.044 0.000 0.443 151 V N 8.490 128.499 119.914 0.159 0.000 2.583 151 V HA 0.166 nan 4.120 nan 0.000 0.287 151 V C -1.582 174.651 176.094 0.231 0.000 1.051 151 V CA -0.361 62.024 62.300 0.142 0.000 1.010 151 V CB 1.458 33.324 31.823 0.072 0.000 0.988 151 V HN 0.313 8.603 8.190 0.168 0.000 0.478 152 C N 6.151 125.553 119.300 0.171 0.000 2.609 152 C HA 0.555 nan 4.460 nan 0.000 0.313 152 C C -1.385 173.670 174.990 0.108 0.000 1.175 152 C CA -1.677 57.439 59.018 0.164 0.000 1.434 152 C CB 3.063 30.833 27.740 0.050 0.000 2.005 152 C HN 0.123 8.418 8.230 0.110 0.000 0.471 153 A N 4.550 127.431 122.820 0.101 0.000 2.395 153 A HA 0.119 nan 4.320 nan 0.000 0.286 153 A C -2.442 175.070 177.584 -0.120 0.000 1.193 153 A CA 0.114 52.135 52.037 -0.026 0.000 0.852 153 A CB -0.054 18.856 19.000 -0.150 0.000 1.118 153 A HN 0.560 8.799 8.150 0.149 0.000 0.524 154 N N 2.401 121.060 118.700 -0.069 0.000 2.396 154 N HA 0.647 nan 4.740 nan 0.000 0.275 154 N C -1.825 173.651 175.510 -0.057 0.000 1.218 154 N CA -0.601 52.404 53.050 -0.075 0.000 0.812 154 N CB 3.382 41.840 38.487 -0.047 0.000 1.592 154 N HN -0.085 8.272 8.380 -0.039 0.000 0.480 155 K N -1.913 118.449 120.400 -0.062 0.000 2.522 155 K HA 0.411 nan 4.320 nan 0.000 0.275 155 K C -2.066 174.499 176.600 -0.058 0.000 1.006 155 K CA -1.188 55.066 56.287 -0.055 0.000 0.890 155 K CB 5.012 37.474 32.500 -0.063 0.000 1.475 155 K HN 0.695 8.903 8.250 -0.070 0.000 0.441 156 G N -1.738 107.025 108.800 -0.062 0.000 2.576 156 G HA2 0.541 nan 3.960 nan 0.000 0.290 156 G HA3 0.541 nan 3.960 nan 0.000 0.290 156 G C -2.811 172.043 174.900 -0.077 0.000 1.442 156 G CA 0.151 45.215 45.100 -0.061 0.000 0.792 156 G HN -0.239 8.013 8.290 -0.063 0.000 0.491 157 V N -1.272 118.595 119.914 -0.078 0.000 2.969 157 V HA 0.436 nan 4.120 nan 0.000 0.304 157 V C -2.346 173.719 176.094 -0.047 0.000 1.192 157 V CA -0.827 61.425 62.300 -0.081 0.000 0.962 157 V CB 4.133 35.867 31.823 -0.149 0.000 1.045 157 V HN 0.445 8.597 8.190 -0.063 0.000 0.428 158 T N 8.975 123.508 114.554 -0.034 0.000 2.863 158 T HA 0.842 nan 4.350 nan 0.000 0.285 158 T C -2.159 172.532 174.700 -0.015 0.000 1.009 158 T CA -1.169 60.921 62.100 -0.017 0.000 0.989 158 T CB 1.309 70.167 68.868 -0.017 0.000 1.004 158 T HN 0.014 8.230 8.240 -0.040 0.000 0.455 159 A N 5.843 128.660 122.820 -0.005 0.000 2.566 159 A HA 0.501 nan 4.320 nan 0.000 0.297 159 A C -2.842 174.735 177.584 -0.012 0.000 1.059 159 A CA -0.258 51.773 52.037 -0.010 0.000 0.691 159 A CB 3.394 22.395 19.000 0.001 0.000 1.282 159 A HN 0.333 8.484 8.150 0.002 0.000 0.401 160 E N 1.398 121.579 120.200 -0.031 0.000 2.242 160 E HA 0.663 nan 4.350 nan 0.000 0.275 160 E C -2.072 174.486 176.600 -0.071 0.000 1.002 160 E CA -2.033 54.344 56.400 -0.039 0.000 0.841 160 E CB 3.128 32.804 29.700 -0.039 0.000 1.109 160 E HN -0.058 8.280 8.360 -0.037 0.000 0.394 161 R N 4.817 125.276 120.500 -0.069 0.000 2.288 161 R HA 0.504 nan 4.340 nan 0.000 0.326 161 R C -2.338 173.912 176.300 -0.084 0.000 0.959 161 R CA -3.793 52.236 56.100 -0.119 0.000 0.834 161 R CB 1.087 31.335 30.300 -0.086 0.000 1.157 161 R HN 0.624 8.869 8.270 -0.041 0.000 0.470 162 P HA -0.060 nan 4.420 nan 0.000 0.268 162 P C 0.358 177.635 177.300 -0.039 0.000 1.208 162 P CA -0.348 62.716 63.100 -0.060 0.000 0.777 162 P CB 0.747 32.408 31.700 -0.065 0.000 0.875 163 K N 2.386 122.773 120.400 -0.023 0.000 2.097 163 K HA -0.226 nan 4.320 nan 0.000 0.205 163 K C 0.114 176.711 176.600 -0.005 0.000 1.050 163 K CA 2.088 58.369 56.287 -0.010 0.000 0.938 163 K CB -0.074 32.422 32.500 -0.007 0.000 0.718 163 K HN 0.432 8.668 8.250 -0.023 0.000 0.442 164 N N -1.435 117.260 118.700 -0.009 0.000 2.884 164 N HA 0.034 nan 4.740 nan 0.000 0.211 164 N C -2.260 173.246 175.510 -0.006 0.000 1.442 164 N CA 0.416 53.465 53.050 -0.002 0.000 0.757 164 N CB 0.295 38.783 38.487 0.001 0.000 1.461 164 N HN -0.494 7.877 8.380 -0.015 0.000 0.557 165 D N 1.880 122.273 120.400 -0.011 0.000 2.990 165 D HA 0.185 nan 4.640 nan 0.000 0.227 165 D C -0.883 175.410 176.300 -0.011 0.000 1.249 165 D CA -0.044 53.947 54.000 -0.015 0.000 0.891 165 D CB 2.374 43.158 40.800 -0.027 0.000 1.647 165 D HN -0.153 8.210 8.370 -0.012 0.000 0.530 166 A N 3.523 126.343 122.820 -0.001 0.000 2.021 166 A HA 0.022 nan 4.320 nan 0.000 0.216 166 A C -0.138 177.449 177.584 0.005 0.000 1.163 166 A CA 0.625 52.670 52.037 0.014 0.000 0.676 166 A CB 0.508 19.517 19.000 0.017 0.000 0.818 166 A HN 0.263 8.413 8.150 -0.001 0.000 0.453 167 D N -0.722 119.671 120.400 -0.012 0.000 2.249 167 D HA 0.059 nan 4.640 nan 0.000 0.246 167 D C -1.379 174.895 176.300 -0.042 0.000 1.114 167 D CA -0.247 53.741 54.000 -0.020 0.000 0.854 167 D CB 1.239 42.029 40.800 -0.017 0.000 1.132 167 D HN -0.546 8.023 8.370 -0.014 -0.207 0.461 168 M N 2.977 122.546 119.600 -0.052 0.000 2.129 168 M HA 0.173 nan 4.480 nan 0.000 0.348 168 M C -0.070 176.195 176.300 -0.059 0.000 1.116 168 M CA -1.006 54.245 55.300 -0.082 0.000 1.022 168 M CB 1.441 33.969 32.600 -0.121 0.000 1.599 168 M HN 0.150 8.418 8.290 -0.037 0.000 0.449 169 K N 4.591 124.957 120.400 -0.055 0.000 2.140 169 K HA 0.229 nan 4.320 nan 0.000 0.237 169 K C -0.774 175.800 176.600 -0.042 0.000 1.045 169 K CA -1.106 55.156 56.287 -0.042 0.000 0.896 169 K CB -0.812 31.666 32.500 -0.036 0.000 1.122 169 K HN 0.302 8.892 8.250 -0.062 -0.377 0.503 170 P HA -0.252 nan 4.420 nan 0.000 0.218 170 P C 1.193 178.474 177.300 -0.031 0.000 1.165 170 P CA 2.295 65.378 63.100 -0.028 0.000 0.922 170 P CB 0.135 31.823 31.700 -0.020 0.000 0.794 171 G N -2.733 106.048 108.800 -0.031 0.000 3.562 171 G HA2 0.086 nan 3.960 nan 0.000 0.279 171 G HA3 0.086 nan 3.960 nan 0.000 0.279 171 G C -2.081 172.794 174.900 -0.042 0.000 1.314 171 G CA -0.601 44.480 45.100 -0.031 0.000 1.189 171 G HN 0.354 8.625 8.290 -0.030 0.000 0.562 172 Q N -1.078 118.687 119.800 -0.058 0.000 2.377 172 Q HA 0.682 nan 4.340 nan 0.000 0.271 172 Q C -1.163 174.769 176.000 -0.113 0.000 1.077 172 Q CA -0.874 54.875 55.803 -0.089 0.000 0.820 172 Q CB 3.688 32.362 28.738 -0.107 0.000 1.347 172 Q HN -0.677 7.492 8.270 -0.055 0.068 0.444 173 G N -1.072 107.635 108.800 -0.155 0.000 2.548 173 G HA2 0.382 nan 3.960 nan 0.000 0.301 173 G HA3 0.382 nan 3.960 nan 0.000 0.301 173 G C -2.255 172.501 174.900 -0.242 0.000 1.349 173 G CA 0.581 45.583 45.100 -0.163 0.000 0.792 173 G HN 0.362 8.556 8.290 -0.160 0.000 0.481 174 Y N -2.710 117.613 120.300 0.038 0.000 2.479 174 Y HA 0.129 nan 4.550 nan 0.000 0.283 174 Y C -0.620 175.381 175.900 0.169 0.000 1.109 174 Y CA 1.693 59.847 58.100 0.092 0.000 1.239 174 Y CB 2.460 40.977 38.460 0.096 0.000 1.108 174 Y HN 0.368 8.748 8.280 0.166 0.000 0.548 175 G N -4.956 104.071 108.800 0.379 0.000 2.727 175 G HA2 0.551 nan 3.960 nan 0.000 0.289 175 G HA3 0.551 nan 3.960 nan 0.000 0.289 175 G C -3.038 172.070 174.900 0.347 0.000 1.418 175 G CA -0.724 44.598 45.100 0.371 0.000 0.818 175 G HN -0.714 7.801 8.290 0.375 0.000 0.486 176 V N -0.348 119.770 119.914 0.340 0.000 2.851 176 V HA 0.867 nan 4.120 nan 0.000 0.307 176 V C -2.322 173.991 176.094 0.365 0.000 1.129 176 V CA -1.312 61.142 62.300 0.256 0.000 0.932 176 V CB 3.609 35.513 31.823 0.136 0.000 1.024 176 V HN 0.054 8.461 8.190 0.362 0.000 0.426 177 W N 4.103 125.539 121.300 0.227 0.000 2.962 177 W HA 0.920 nan 4.660 nan 0.000 0.341 177 W C -2.826 173.832 176.519 0.231 0.000 1.155 177 W CA -2.947 54.556 57.345 0.263 0.000 1.165 177 W CB 3.258 32.868 29.460 0.251 0.000 1.435 177 W HN 1.016 9.105 8.180 -0.153 0.000 0.546 178 S N -2.330 113.617 115.700 0.411 0.000 2.595 178 S HA 0.863 nan 4.470 nan 0.000 0.281 178 S C -2.156 172.708 174.600 0.439 0.000 1.117 178 S CA -1.317 57.014 58.200 0.217 0.000 0.873 178 S CB 3.284 66.532 63.200 0.080 0.000 1.108 178 S HN 0.751 9.392 8.310 0.551 0.000 0.477 179 A N -0.693 122.276 122.820 0.248 0.000 2.572 179 A HA 0.949 nan 4.320 nan 0.000 0.295 179 A C -2.894 174.647 177.584 -0.071 0.000 1.072 179 A CA -0.909 51.156 52.037 0.047 0.000 0.691 179 A CB 3.442 22.517 19.000 0.125 0.000 1.291 179 A HN 0.806 9.031 8.150 0.125 0.000 0.404 180 I N -0.469 119.994 120.570 -0.177 0.000 2.686 180 I HA 0.780 nan 4.170 nan 0.000 0.295 180 I C -3.082 172.958 176.117 -0.129 0.000 1.114 180 I CA -1.735 59.493 61.300 -0.120 0.000 1.038 180 I CB 4.468 42.400 38.000 -0.114 0.000 1.238 180 I HN 0.327 8.357 8.210 -0.300 0.000 0.420 181 A N 7.293 130.072 122.820 -0.068 0.000 2.353 181 A HA 0.795 nan 4.320 nan 0.000 0.299 181 A C -2.847 174.661 177.584 -0.127 0.000 1.089 181 A CA -1.615 50.363 52.037 -0.098 0.000 0.736 181 A CB 2.956 21.881 19.000 -0.125 0.000 1.195 181 A HN 0.701 8.836 8.150 -0.024 0.000 0.447 182 I N 3.843 124.278 120.570 -0.224 0.000 2.354 182 I HA 0.689 nan 4.170 nan 0.000 0.292 182 I C -2.631 173.085 176.117 -0.669 0.000 0.989 182 I CA -3.071 57.864 61.300 -0.609 0.000 1.188 182 I CB 3.256 40.807 38.000 -0.748 0.000 1.342 182 I HN 0.019 8.154 8.210 -0.125 0.000 0.457 183 S N 8.254 123.460 115.700 -0.823 0.000 2.561 183 S HA 0.580 nan 4.470 nan 0.000 0.303 183 S C -0.990 173.189 174.600 -0.702 0.000 1.110 183 S CA -1.784 56.002 58.200 -0.690 0.000 1.034 183 S CB 1.839 64.616 63.200 -0.705 0.000 1.010 183 S HN 0.796 8.573 8.310 -0.888 0.000 0.482 184 F N 4.850 124.742 119.950 -0.098 0.000 2.467 184 F HA 0.163 nan 4.527 nan 0.000 0.362 184 F C -0.381 175.596 175.800 0.294 0.000 1.090 184 F CA -0.272 57.739 58.000 0.018 0.000 1.202 184 F CB 0.625 39.580 39.000 -0.074 0.000 1.113 184 F HN 0.012 8.320 8.300 0.013 0.000 0.541 185 A N 5.776 128.882 122.820 0.476 0.000 2.462 185 A HA 0.026 nan 4.320 nan 0.000 0.243 185 A C -0.258 177.472 177.584 0.244 0.000 1.076 185 A CA 0.051 52.311 52.037 0.372 0.000 0.773 185 A CB 0.354 19.495 19.000 0.235 0.000 1.010 185 A HN 0.636 9.013 8.150 0.378 0.000 0.493 186 K N 2.027 122.515 120.400 0.147 0.000 2.062 186 K HA -0.230 nan 4.320 nan 0.000 0.205 186 K C 0.192 176.844 176.600 0.086 0.000 1.051 186 K CA 1.998 58.352 56.287 0.111 0.000 0.941 186 K CB 0.550 33.089 32.500 0.065 0.000 0.719 186 K HN 0.253 8.547 8.250 0.074 0.000 0.440 187 D N -1.763 118.677 120.400 0.066 0.000 2.472 187 D HA 0.441 nan 4.640 nan 0.000 0.234 187 D C -1.878 174.462 176.300 0.067 0.000 1.088 187 D CA -3.467 50.568 54.000 0.057 0.000 0.882 187 D CB 0.354 41.178 40.800 0.041 0.000 1.037 187 D HN -0.294 8.110 8.370 0.056 0.000 0.520 188 P HA 0.054 nan 4.420 nan 0.000 0.242 188 P C -0.267 177.072 177.300 0.064 0.000 1.197 188 P CA 0.464 63.618 63.100 0.090 0.000 0.765 188 P CB 0.164 31.928 31.700 0.106 0.000 0.936 189 T N -7.227 107.356 114.554 0.047 0.000 3.051 189 T HA 0.024 nan 4.350 nan 0.000 0.255 189 T C 1.019 175.735 174.700 0.027 0.000 1.085 189 T CA 1.255 63.376 62.100 0.034 0.000 1.109 189 T CB 0.073 68.957 68.868 0.027 0.000 0.921 189 T HN -0.468 7.964 8.240 0.046 -0.164 0.488 190 K N -0.067 120.350 120.400 0.028 0.000 2.240 190 K HA 0.227 nan 4.320 nan 0.000 0.202 190 K C 0.277 176.886 176.600 0.015 0.000 1.053 190 K CA 0.591 56.888 56.287 0.017 0.000 0.973 190 K CB 1.642 34.152 32.500 0.017 0.000 0.924 190 K HN -0.541 7.730 8.250 0.035 0.000 0.477 191 D N 0.213 120.630 120.400 0.028 0.000 2.228 191 D HA 0.164 nan 4.640 nan 0.000 0.247 191 D C -1.159 175.190 176.300 0.081 0.000 0.995 191 D CA -0.587 53.431 54.000 0.029 0.000 0.903 191 D CB 1.435 42.234 40.800 -0.001 0.000 1.205 191 D HN -0.223 8.171 8.370 0.039 0.000 0.459 192 S N -0.058 115.704 115.700 0.103 0.000 2.601 192 S HA 0.079 nan 4.470 nan 0.000 0.271 192 S C 0.277 175.078 174.600 0.334 0.000 1.305 192 S CA -0.402 57.907 58.200 0.183 0.000 1.022 192 S CB 1.228 64.516 63.200 0.148 0.000 0.940 192 S HN 0.177 8.518 8.310 0.053 0.000 0.525 193 S N 1.973 117.819 115.700 0.244 0.000 2.601 193 S HA 0.374 nan 4.470 nan 0.000 0.271 193 S C -1.334 173.262 174.600 -0.007 0.000 1.305 193 S CA 0.968 59.238 58.200 0.116 0.000 1.022 193 S CB 1.480 64.620 63.200 -0.101 0.000 0.940 193 S HN 0.205 8.622 8.310 0.179 0.000 0.525 194 M N 2.351 121.735 119.600 -0.361 0.000 2.464 194 M HA 0.389 nan 4.480 nan 0.000 0.308 194 M C -2.289 173.593 176.300 -0.696 0.000 1.127 194 M CA -0.658 54.363 55.300 -0.466 0.000 0.913 194 M CB 4.156 36.563 32.600 -0.320 0.000 1.689 194 M HN 0.359 8.284 8.290 -0.607 0.000 0.445 195 F N 2.735 122.388 119.950 -0.495 0.000 2.420 195 F HA 0.643 nan 4.527 nan 0.000 0.342 195 F C -0.536 175.048 175.800 -0.360 0.000 1.113 195 F CA -0.864 56.904 58.000 -0.386 0.000 1.059 195 F CB 0.838 39.663 39.000 -0.291 0.000 1.128 195 F HN -0.245 7.699 8.300 -0.594 0.000 0.475 196 V N 2.563 122.427 119.914 -0.084 0.000 2.680 196 V HA 0.594 nan 4.120 nan 0.000 0.309 196 V C -2.468 173.605 176.094 -0.035 0.000 1.052 196 V CA -2.619 59.638 62.300 -0.072 0.000 0.908 196 V CB 3.899 35.681 31.823 -0.069 0.000 1.001 196 V HN 0.653 8.787 8.190 -0.092 0.000 0.431 197 E N 4.782 124.963 120.200 -0.033 0.000 2.312 197 E HA 0.734 nan 4.350 nan 0.000 0.267 197 E C -1.941 174.659 176.600 0.001 0.000 0.894 197 E CA -1.317 55.063 56.400 -0.033 0.000 0.773 197 E CB 3.264 32.923 29.700 -0.069 0.000 1.241 197 E HN 0.256 8.596 8.360 -0.033 0.000 0.432 198 D N -0.089 120.326 120.400 0.025 0.000 2.609 198 D HA 0.256 nan 4.640 nan 0.000 0.239 198 D C -2.548 173.681 176.300 -0.119 0.000 1.229 198 D CA -1.008 53.017 54.000 0.041 0.000 0.808 198 D CB 3.877 44.821 40.800 0.239 0.000 1.448 198 D HN -0.080 8.303 8.370 0.021 0.000 0.433 199 A N 0.437 123.009 122.820 -0.414 0.000 2.612 199 A HA 0.801 nan 4.320 nan 0.000 0.293 199 A C -2.032 174.921 177.584 -1.052 0.000 1.075 199 A CA -0.812 50.751 52.037 -0.789 0.000 0.680 199 A CB 3.232 22.015 19.000 -0.361 0.000 1.279 199 A HN 0.060 8.031 8.150 -0.298 0.000 0.411 200 G N -1.663 106.322 108.800 -1.358 0.000 2.506 200 G HA2 0.138 nan 3.960 nan 0.000 0.292 200 G HA3 0.138 nan 3.960 nan 0.000 0.292 200 G C -3.095 171.600 174.900 -0.341 0.000 1.425 200 G CA 0.342 45.054 45.100 -0.647 0.000 0.788 200 G HN 0.271 7.670 8.290 -1.486 0.000 0.490 201 V N 0.341 120.293 119.914 0.063 0.000 2.398 201 V HA 0.456 nan 4.120 nan 0.000 0.286 201 V C -0.410 175.874 176.094 0.315 0.000 1.026 201 V CA -1.707 60.691 62.300 0.163 0.000 0.868 201 V CB 1.237 33.096 31.823 0.060 0.000 0.982 201 V HN 0.120 8.368 8.190 0.096 0.000 0.443 202 W N 8.352 129.757 121.300 0.175 0.000 2.338 202 W HA 0.188 nan 4.660 nan 0.000 0.307 202 W C -0.892 175.699 176.519 0.120 0.000 1.167 202 W CA -0.973 56.424 57.345 0.086 0.000 1.208 202 W CB 2.346 31.858 29.460 0.086 0.000 1.228 202 W HN 0.871 9.212 8.180 0.468 0.120 0.499 203 E N 4.261 123.955 120.200 -0.842 0.000 2.465 203 E HA 0.092 nan 4.350 nan 0.000 0.195 203 E C -1.595 174.731 176.600 -0.456 0.000 1.028 203 E CA -0.233 55.896 56.400 -0.452 0.000 0.899 203 E CB 0.471 29.948 29.700 -0.373 0.000 1.032 203 E HN 0.287 7.848 8.360 -1.330 0.000 0.468 204 T N -5.687 108.352 114.554 -0.858 0.000 2.924 204 T HA 0.552 nan 4.350 nan 0.000 0.291 204 T C -2.077 172.277 174.700 -0.577 0.000 1.045 204 T CA -3.662 58.094 62.100 -0.574 0.000 1.015 204 T CB 1.494 70.201 68.868 -0.269 0.000 1.103 204 T HN -0.607 6.633 8.240 -1.665 0.000 0.496 205 P HA -0.006 nan 4.420 nan 0.000 0.241 205 P C -1.185 176.074 177.300 -0.068 0.000 1.191 205 P CA 0.456 63.261 63.100 -0.492 0.000 0.771 205 P CB 0.476 31.864 31.700 -0.521 0.000 0.929 206 N N 1.181 119.885 118.700 0.006 0.000 2.437 206 N HA -0.001 nan 4.740 nan 0.000 0.243 206 N C 0.314 175.849 175.510 0.041 0.000 1.041 206 N CA -1.589 51.484 53.050 0.039 0.000 0.940 206 N CB 0.754 39.256 38.487 0.024 0.000 1.133 206 N HN -0.744 7.547 8.380 -0.011 0.083 0.506 207 E N 6.539 126.737 120.200 -0.003 0.000 2.209 207 E HA -0.407 nan 4.350 nan 0.000 0.196 207 E C 1.048 177.530 176.600 -0.197 0.000 0.993 207 E CA 3.295 59.635 56.400 -0.100 0.000 0.819 207 E CB 0.056 29.758 29.700 0.003 0.000 0.745 207 E HN 0.534 8.909 8.360 0.025 0.000 0.477 208 D N -1.762 118.566 120.400 -0.121 0.000 2.183 208 D HA -0.194 nan 4.640 nan 0.000 0.203 208 D C 2.412 178.599 176.300 -0.187 0.000 0.969 208 D CA 3.362 57.281 54.000 -0.136 0.000 0.842 208 D CB -0.505 40.251 40.800 -0.072 0.000 0.957 208 D HN -0.122 8.412 8.370 -0.066 -0.204 0.484 209 E N 0.187 120.303 120.200 -0.141 0.000 2.106 209 E HA -0.282 nan 4.350 nan 0.000 0.192 209 E C 2.406 178.681 176.600 -0.541 0.000 0.984 209 E CA 2.354 58.688 56.400 -0.111 0.000 0.806 209 E CB -0.124 29.695 29.700 0.200 0.000 0.750 209 E HN -0.810 7.691 8.360 -0.076 -0.186 0.458 210 L N 0.596 121.198 121.223 -1.035 0.000 2.012 210 L HA -0.317 nan 4.340 nan 0.000 0.210 210 L C 1.415 177.698 176.870 -0.978 0.000 1.073 210 L CA 3.257 57.088 54.840 -1.682 0.000 0.748 210 L CB -0.286 40.872 42.059 -1.501 0.000 0.891 210 L HN -0.652 7.166 8.230 -0.686 0.000 0.431 211 L N -3.506 117.299 121.223 -0.695 0.000 2.141 211 L HA -0.485 nan 4.340 nan 0.000 0.209 211 L C 2.088 178.706 176.870 -0.420 0.000 1.094 211 L CA 3.081 57.599 54.840 -0.537 0.000 0.763 211 L CB -0.584 41.260 42.059 -0.358 0.000 0.908 211 L HN -0.135 7.730 8.230 -0.609 0.000 0.437 212 E N -0.596 119.408 120.200 -0.328 0.000 2.106 212 E HA -0.416 nan 4.350 nan 0.000 0.192 212 E C 2.156 178.596 176.600 -0.267 0.000 0.984 212 E CA 2.659 58.916 56.400 -0.238 0.000 0.806 212 E CB -0.854 28.761 29.700 -0.143 0.000 0.750 212 E HN -0.301 7.868 8.360 -0.318 0.000 0.458 213 Y N 1.900 121.926 120.300 -0.457 0.000 2.128 213 Y HA -0.428 nan 4.550 nan 0.000 0.284 213 Y C 1.617 177.178 175.900 -0.565 0.000 1.154 213 Y CA 3.322 61.155 58.100 -0.446 0.000 1.149 213 Y CB 0.232 38.336 38.460 -0.593 0.000 0.976 213 Y HN -0.433 7.662 8.280 -0.308 0.000 0.505 214 L N -2.227 118.561 121.223 -0.726 0.000 2.131 214 L HA -0.391 nan 4.340 nan 0.000 0.210 214 L C 2.378 178.737 176.870 -0.852 0.000 1.092 214 L CA 2.862 57.066 54.840 -1.060 0.000 0.759 214 L CB -0.830 40.543 42.059 -1.143 0.000 0.903 214 L HN 0.184 7.961 8.230 -0.630 0.075 0.435 215 E N -1.756 118.135 120.200 -0.516 0.000 2.208 215 E HA -0.209 nan 4.350 nan 0.000 0.193 215 E C 2.601 179.047 176.600 -0.257 0.000 0.988 215 E CA 2.748 58.980 56.400 -0.279 0.000 0.828 215 E CB -0.522 29.062 29.700 -0.193 0.000 0.763 215 E HN -0.623 7.366 8.360 -0.475 0.085 0.478 216 G N -0.942 107.642 108.800 -0.360 0.000 2.408 216 G HA2 -0.247 nan 3.960 nan 0.000 0.217 216 G HA3 -0.247 nan 3.960 nan 0.000 0.217 216 G C 1.489 176.202 174.900 -0.312 0.000 1.150 216 G CA 1.635 46.534 45.100 -0.335 0.000 0.776 216 G HN -0.709 7.211 8.290 -0.427 0.113 0.542 217 R N 1.260 121.503 120.500 -0.427 0.000 2.152 217 R HA -0.251 nan 4.340 nan 0.000 0.232 217 R C 2.088 178.443 176.300 0.092 0.000 1.117 217 R CA 1.652 57.625 56.100 -0.212 0.000 0.981 217 R CB -0.930 29.177 30.300 -0.321 0.000 0.870 217 R HN -0.186 7.609 8.270 -0.642 0.089 0.451 218 R N -0.454 120.157 120.500 0.185 0.000 2.092 218 R HA -0.273 nan 4.340 nan 0.000 0.231 218 R C 2.147 178.623 176.300 0.292 0.000 1.119 218 R CA 3.943 60.231 56.100 0.315 0.000 0.970 218 R CB -0.221 30.317 30.300 0.397 0.000 0.864 218 R HN -0.491 7.702 8.270 0.062 0.114 0.440 219 K N -1.235 119.217 120.400 0.087 0.000 2.103 219 K HA -0.227 nan 4.320 nan 0.000 0.204 219 K C 1.928 178.547 176.600 0.030 0.000 1.052 219 K CA 3.051 59.321 56.287 -0.029 0.000 0.945 219 K CB -0.304 32.023 32.500 -0.289 0.000 0.722 219 K HN -0.674 7.478 8.250 -0.026 0.082 0.443 220 A N -0.142 122.682 122.820 0.007 0.000 1.902 220 A HA -0.259 nan 4.320 nan 0.000 0.217 220 A C 2.194 179.820 177.584 0.068 0.000 1.181 220 A CA 3.166 55.219 52.037 0.027 0.000 0.623 220 A CB -0.784 18.225 19.000 0.015 0.000 0.818 220 A HN -0.048 8.016 8.150 -0.032 0.066 0.443 221 M N -2.102 117.554 119.600 0.092 0.000 2.117 221 M HA -0.431 nan 4.480 nan 0.000 0.262 221 M C 2.133 178.475 176.300 0.069 0.000 1.065 221 M CA 3.945 59.294 55.300 0.082 0.000 1.114 221 M CB -0.006 32.640 32.600 0.078 0.000 1.361 221 M HN 0.250 8.497 8.290 0.102 0.105 0.408 222 A N -1.362 121.524 122.820 0.110 0.000 1.972 222 A HA -0.321 nan 4.320 nan 0.000 0.219 222 A C 1.694 179.341 177.584 0.106 0.000 1.169 222 A CA 3.207 55.314 52.037 0.115 0.000 0.635 222 A CB -1.102 18.049 19.000 0.252 0.000 0.810 222 A HN -0.184 8.059 8.150 0.155 0.000 0.446 223 K N -1.122 119.335 120.400 0.096 0.000 2.001 223 K HA -0.337 nan 4.320 nan 0.000 0.208 223 K C 2.161 178.807 176.600 0.076 0.000 1.048 223 K CA 3.216 59.550 56.287 0.079 0.000 0.932 223 K CB -0.054 32.480 32.500 0.056 0.000 0.715 223 K HN -0.334 7.878 8.250 0.095 0.095 0.437 224 S N 0.451 116.191 115.700 0.067 0.000 2.368 224 S HA -0.341 nan 4.470 nan 0.000 0.226 224 S C 2.283 176.922 174.600 0.065 0.000 1.044 224 S CA 3.906 62.142 58.200 0.060 0.000 1.062 224 S CB -0.648 62.582 63.200 0.050 0.000 0.931 224 S HN -0.382 7.967 8.310 0.065 0.000 0.440 225 I N 0.484 121.084 120.570 0.051 0.000 2.118 225 I HA -0.556 nan 4.170 nan 0.000 0.241 225 I C 1.334 177.547 176.117 0.160 0.000 1.070 225 I CA 4.311 65.640 61.300 0.049 0.000 1.327 225 I CB -0.368 37.618 38.000 -0.024 0.000 1.034 225 I HN 0.031 8.266 8.210 0.042 0.000 0.405 226 A N -1.613 121.300 122.820 0.155 0.000 1.933 226 A HA -0.348 nan 4.320 nan 0.000 0.218 226 A C 2.178 179.867 177.584 0.175 0.000 1.175 226 A CA 3.274 55.429 52.037 0.196 0.000 0.628 226 A CB -1.012 18.081 19.000 0.154 0.000 0.814 226 A HN -0.292 7.930 8.150 0.120 0.000 0.444 227 E N -1.511 118.762 120.200 0.121 0.000 2.107 227 E HA -0.337 nan 4.350 nan 0.000 0.191 227 E C 2.200 178.843 176.600 0.071 0.000 0.982 227 E CA 2.948 59.398 56.400 0.083 0.000 0.809 227 E CB -0.016 29.722 29.700 0.063 0.000 0.756 227 E HN -0.322 8.103 8.360 0.109 0.000 0.459 228 C N -0.473 118.892 119.300 0.108 0.000 2.425 228 C HA -0.221 nan 4.460 nan 0.000 0.277 228 C C 2.476 177.554 174.990 0.148 0.000 1.280 228 C CA 4.410 63.505 59.018 0.129 0.000 1.744 228 C CB -1.356 26.481 27.740 0.163 0.000 1.989 228 C HN 0.189 8.488 8.230 0.115 0.000 0.491 229 G N -1.023 107.921 108.800 0.240 0.000 2.440 229 G HA2 -0.406 nan 3.960 nan 0.000 0.218 229 G HA3 -0.406 nan 3.960 nan 0.000 0.218 229 G C 0.949 175.779 174.900 -0.116 0.000 1.154 229 G CA 1.938 47.151 45.100 0.188 0.000 0.767 229 G HN 0.246 8.711 8.290 0.293 0.000 0.552 230 Q N 1.773 121.493 119.800 -0.133 0.000 2.084 230 Q HA -0.291 nan 4.340 nan 0.000 0.202 230 Q C 2.872 178.451 176.000 -0.701 0.000 0.978 230 Q CA 3.210 58.707 55.803 -0.510 0.000 0.844 230 Q CB -0.027 28.620 28.738 -0.152 0.000 0.898 230 Q HN -0.265 8.035 8.270 0.050 0.000 0.426 231 D N -0.825 119.372 120.400 -0.337 0.000 2.190 231 D HA -0.241 nan 4.640 nan 0.000 0.200 231 D C 0.475 176.608 176.300 -0.279 0.000 0.992 231 D CA 2.693 56.541 54.000 -0.253 0.000 0.854 231 D CB -0.453 40.293 40.800 -0.090 0.000 0.936 231 D HN -0.127 8.134 8.370 -0.183 0.000 0.462 232 A N -4.634 118.007 122.820 -0.297 0.000 2.508 232 A HA 0.101 nan 4.320 nan 0.000 0.257 232 A C -0.387 177.057 177.584 -0.233 0.000 1.226 232 A CA -1.179 50.746 52.037 -0.186 0.000 0.947 232 A CB 0.662 19.609 19.000 -0.089 0.000 1.079 232 A HN -0.826 7.110 8.150 -0.299 0.035 0.531 233 H N -2.116 116.651 119.070 -0.504 0.000 2.557 233 H HA -0.454 nan 4.556 nan 0.000 0.319 233 H C -1.222 173.962 175.328 -0.240 0.000 1.102 233 H CA 1.232 56.785 56.048 -0.825 0.000 1.126 233 H CB -2.822 26.468 29.762 -0.787 0.000 1.498 233 H HN -0.307 7.137 8.280 -1.063 0.199 0.411 234 A N -0.707 122.046 122.820 -0.112 0.000 2.276 234 A HA 0.252 nan 4.320 nan 0.000 0.316 234 A C -1.531 175.928 177.584 -0.209 0.000 1.229 234 A CA -0.977 50.972 52.037 -0.145 0.000 0.851 234 A CB 1.578 20.405 19.000 -0.288 0.000 1.165 234 A HN -0.186 7.714 8.150 -0.231 0.111 0.513 235 S N 3.067 118.661 115.700 -0.177 0.000 2.489 235 S HA 0.452 nan 4.470 nan 0.000 0.291 235 S C -1.177 173.177 174.600 -0.411 0.000 1.151 235 S CA -1.170 56.903 58.200 -0.213 0.000 1.082 235 S CB 1.202 64.365 63.200 -0.062 0.000 1.019 235 S HN 0.158 8.424 8.310 -0.074 0.000 0.492 236 F N 2.994 123.015 119.950 0.118 0.000 2.470 236 F HA 0.394 nan 4.527 nan 0.000 0.329 236 F C -0.572 175.289 175.800 0.102 0.000 1.072 236 F CA -0.673 57.391 58.000 0.105 0.000 0.989 236 F CB 1.926 40.972 39.000 0.078 0.000 1.193 236 F HN 0.295 8.962 8.300 0.009 -0.362 0.481 237 E N 0.617 121.021 120.200 0.341 0.000 2.166 237 E HA 0.014 nan 4.350 nan 0.000 0.192 237 E C -0.436 176.335 176.600 0.285 0.000 0.967 237 E CA 0.569 57.125 56.400 0.261 0.000 0.840 237 E CB 2.139 31.995 29.700 0.260 0.000 0.795 237 E HN 0.740 9.351 8.360 0.418 0.000 0.470 238 S N -4.584 111.322 115.700 0.343 0.000 2.588 238 S HA 0.335 nan 4.470 nan 0.000 0.269 238 S C -1.829 172.893 174.600 0.203 0.000 1.157 238 S CA -0.961 57.420 58.200 0.301 0.000 0.824 238 S CB 2.846 66.320 63.200 0.457 0.000 1.126 238 S HN -0.717 7.826 8.310 0.388 0.000 0.464 239 S N 0.222 115.925 115.700 0.004 0.000 2.526 239 S HA 0.724 nan 4.470 nan 0.000 0.293 239 S C -1.996 172.496 174.600 -0.179 0.000 1.092 239 S CA -0.362 57.800 58.200 -0.063 0.000 0.980 239 S CB 2.801 65.908 63.200 -0.155 0.000 1.048 239 S HN 0.347 8.613 8.310 -0.074 0.000 0.483 240 W N 1.830 123.078 121.300 -0.087 0.000 2.424 240 W HA 0.397 nan 4.660 nan 0.000 0.318 240 W C -1.260 175.194 176.519 -0.107 0.000 1.016 240 W CA -1.044 56.283 57.345 -0.030 0.000 1.268 240 W CB 1.348 30.793 29.460 -0.026 0.000 1.297 240 W HN 0.700 8.997 8.180 0.194 0.000 0.428 241 I N 3.733 124.301 120.570 -0.003 0.000 2.412 241 I HA 0.698 nan 4.170 nan 0.000 0.296 241 I C -0.610 175.411 176.117 -0.160 0.000 0.987 241 I CA -1.570 59.649 61.300 -0.134 0.000 1.180 241 I CB 2.003 39.893 38.000 -0.183 0.000 1.340 241 I HN 0.698 8.895 8.210 -0.022 0.000 0.455 242 G N 4.036 112.648 108.800 -0.312 0.000 2.660 242 G HA2 0.527 nan 3.960 nan 0.000 0.294 242 G HA3 0.527 nan 3.960 nan 0.000 0.294 242 G C -2.691 171.961 174.900 -0.413 0.000 1.369 242 G CA -0.989 43.983 45.100 -0.213 0.000 0.912 242 G HN 0.301 8.362 8.290 -0.382 0.000 0.479 243 F N -1.108 118.906 119.950 0.107 0.000 2.603 243 F HA 0.808 nan 4.527 nan 0.000 0.317 243 F C -1.153 174.776 175.800 0.215 0.000 1.066 243 F CA -1.678 56.434 58.000 0.188 0.000 0.941 243 F CB 4.332 43.458 39.000 0.209 0.000 1.291 243 F HN -0.163 8.284 8.300 0.245 0.000 0.472 244 A N -0.273 122.841 122.820 0.490 0.000 2.515 244 A HA 0.696 nan 4.320 nan 0.000 0.298 244 A C -2.850 175.016 177.584 0.470 0.000 1.059 244 A CA -0.698 51.554 52.037 0.358 0.000 0.698 244 A CB 3.319 22.455 19.000 0.228 0.000 1.289 244 A HN 0.678 9.184 8.150 0.593 0.000 0.404 245 Y N -3.674 116.768 120.300 0.237 0.000 2.713 245 Y HA 0.688 nan 4.550 nan 0.000 0.335 245 Y C -2.031 173.963 175.900 0.157 0.000 1.222 245 Y CA -1.118 57.115 58.100 0.222 0.000 1.061 245 Y CB 1.262 39.853 38.460 0.218 0.000 1.314 245 Y HN -0.411 7.819 8.280 -0.082 0.000 0.453 246 T N 0.499 115.212 114.554 0.264 0.000 2.900 246 T HA 0.306 nan 4.350 nan 0.000 0.303 246 T C -2.086 172.780 174.700 0.277 0.000 1.142 246 T CA -1.284 60.909 62.100 0.154 0.000 1.007 246 T CB 2.269 71.188 68.868 0.085 0.000 1.156 246 T HN 0.363 8.833 8.240 0.383 0.000 0.490 247 M N 3.534 123.274 119.600 0.233 0.000 2.268 247 M HA 0.621 nan 4.480 nan 0.000 0.344 247 M C -0.428 175.973 176.300 0.169 0.000 1.106 247 M CA -1.745 53.699 55.300 0.240 0.000 1.010 247 M CB 1.517 34.253 32.600 0.227 0.000 1.649 247 M HN 0.242 8.631 8.290 0.166 0.000 0.443 248 M N 3.513 123.210 119.600 0.162 0.000 2.314 248 M HA 0.212 nan 4.480 nan 0.000 0.342 248 M C -0.530 175.830 176.300 0.099 0.000 1.171 248 M CA -0.725 54.639 55.300 0.106 0.000 1.098 248 M CB 1.102 33.747 32.600 0.075 0.000 1.559 248 M HN 0.897 9.305 8.290 0.196 0.000 0.459 249 E N 2.652 122.893 120.200 0.069 0.000 2.345 249 E HA 0.260 nan 4.350 nan 0.000 0.259 249 E C -2.059 174.566 176.600 0.042 0.000 1.117 249 E CA -2.039 54.397 56.400 0.060 0.000 0.913 249 E CB 0.019 29.746 29.700 0.045 0.000 1.057 249 E HN 0.390 9.181 8.360 0.059 -0.396 0.432 250 P HA -0.271 nan 4.420 nan 0.000 0.266 250 P C -0.255 177.048 177.300 0.005 0.000 1.195 250 P CA 0.873 63.982 63.100 0.015 0.000 0.768 250 P CB 0.075 31.788 31.700 0.021 0.000 0.838 251 G N 2.306 111.101 108.800 -0.009 0.000 2.198 251 G HA2 -0.472 nan 3.960 nan 0.000 0.260 251 G HA3 -0.472 nan 3.960 nan 0.000 0.260 251 G C -1.093 173.805 174.900 -0.004 0.000 1.025 251 G CA 0.442 45.537 45.100 -0.009 0.000 0.769 251 G HN 0.310 8.404 8.290 -0.021 0.184 0.507 252 Q N -2.321 117.478 119.800 -0.001 0.000 2.348 252 Q HA 0.311 nan 4.340 nan 0.000 0.271 252 Q C -1.622 174.379 176.000 0.002 0.000 1.067 252 Q CA -1.881 53.926 55.803 0.006 0.000 0.839 252 Q CB 3.655 32.404 28.738 0.019 0.000 1.354 252 Q HN -0.658 7.584 8.270 -0.004 0.025 0.447 253 I N 1.140 121.713 120.570 0.005 0.000 2.377 253 I HA 0.475 nan 4.170 nan 0.000 0.293 253 I C -0.573 175.554 176.117 0.017 0.000 0.987 253 I CA -2.168 59.135 61.300 0.005 0.000 1.185 253 I CB 1.840 39.840 38.000 -0.001 0.000 1.341 253 I HN 0.386 8.600 8.210 0.007 0.000 0.455 254 G N 5.884 114.699 108.800 0.025 0.000 2.432 254 G HA2 0.318 nan 3.960 nan 0.000 0.331 254 G HA3 0.318 nan 3.960 nan 0.000 0.331 254 G C -2.607 172.311 174.900 0.029 0.000 1.170 254 G CA -1.249 43.875 45.100 0.040 0.000 0.943 254 G HN 0.543 8.845 8.290 0.021 0.000 0.483 255 N N 0.170 118.888 118.700 0.030 0.000 2.558 255 N HA 0.226 nan 4.740 nan 0.000 0.285 255 N C -1.775 173.750 175.510 0.025 0.000 1.112 255 N CA -0.195 52.865 53.050 0.016 0.000 0.857 255 N CB 2.457 40.949 38.487 0.007 0.000 1.376 255 N HN -0.174 8.229 8.380 0.038 0.000 0.526 256 A N 6.024 128.856 122.820 0.020 0.000 2.292 256 A HA 0.536 nan 4.320 nan 0.000 0.319 256 A C -2.094 175.489 177.584 -0.001 0.000 1.206 256 A CA -1.638 50.420 52.037 0.036 0.000 0.835 256 A CB 2.210 21.245 19.000 0.058 0.000 1.164 256 A HN 0.706 8.856 8.150 -0.001 0.000 0.505 257 I N -2.104 118.472 120.570 0.010 0.000 2.689 257 I HA 0.823 nan 4.170 nan 0.000 0.299 257 I C -1.442 174.665 176.117 -0.016 0.000 1.059 257 I CA -2.370 58.922 61.300 -0.013 0.000 1.055 257 I CB 3.141 41.135 38.000 -0.010 0.000 1.243 257 I HN 0.064 8.295 8.210 0.033 0.000 0.425 258 T N 5.508 120.035 114.554 -0.045 0.000 2.890 258 T HA 0.368 nan 4.350 nan 0.000 0.295 258 T C -2.515 172.121 174.700 -0.107 0.000 0.993 258 T CA -0.787 61.270 62.100 -0.072 0.000 0.979 258 T CB 1.196 70.024 68.868 -0.067 0.000 0.967 258 T HN 0.469 8.678 8.240 -0.052 0.000 0.441 259 V N 5.573 125.411 119.914 -0.127 0.000 2.577 259 V HA 0.803 nan 4.120 nan 0.000 0.303 259 V C -2.197 173.749 176.094 -0.246 0.000 1.042 259 V CA -2.547 59.660 62.300 -0.154 0.000 0.872 259 V CB 2.792 34.574 31.823 -0.069 0.000 0.998 259 V HN 0.153 8.274 8.190 -0.116 0.000 0.423 260 A N 8.217 130.805 122.820 -0.387 0.000 2.316 260 A HA 0.624 nan 4.320 nan 0.000 0.324 260 A C -2.892 174.451 177.584 -0.401 0.000 1.375 260 A CA -3.462 48.237 52.037 -0.564 0.000 0.882 260 A CB 0.572 18.791 19.000 -1.301 0.000 1.152 260 A HN 0.862 8.789 8.150 -0.370 0.000 0.512 261 P HA 0.310 nan 4.420 nan 0.000 0.275 261 P C -1.594 175.603 177.300 -0.170 0.000 1.228 261 P CA -0.675 62.401 63.100 -0.041 0.000 0.786 261 P CB 0.463 32.251 31.700 0.145 0.000 0.927 262 Y N 1.480 121.825 120.300 0.076 0.000 2.328 262 Y HA 0.108 nan 4.550 nan 0.000 0.333 262 Y C -1.035 174.925 175.900 0.100 0.000 0.958 262 Y CA -0.296 57.857 58.100 0.087 0.000 1.167 262 Y CB 0.666 39.173 38.460 0.079 0.000 1.151 262 Y HN -0.085 8.420 8.280 0.376 0.000 0.470 263 V N -0.834 119.210 119.914 0.217 0.000 3.158 263 V HA 0.538 nan 4.120 nan 0.000 0.311 263 V C -1.294 174.886 176.094 0.143 0.000 1.181 263 V CA -3.103 59.307 62.300 0.183 0.000 1.054 263 V CB 2.559 34.522 31.823 0.232 0.000 1.085 263 V HN -0.146 8.151 8.190 0.179 0.000 0.446 264 S N 0.810 116.585 115.700 0.125 0.000 2.536 264 S HA 0.582 nan 4.470 nan 0.000 0.298 264 S C 0.163 174.831 174.600 0.114 0.000 1.083 264 S CA -0.557 57.701 58.200 0.097 0.000 0.995 264 S CB 1.920 65.166 63.200 0.078 0.000 1.058 264 S HN -0.362 8.024 8.310 0.126 0.000 0.488 265 L N 2.068 123.352 121.223 0.101 0.000 2.309 265 L HA 0.437 nan 4.340 nan 0.000 0.282 265 L C -1.420 175.514 176.870 0.107 0.000 1.036 265 L CA -1.946 52.980 54.840 0.144 0.000 0.806 265 L CB 0.172 42.292 42.059 0.102 0.000 1.220 265 L HN 0.330 8.603 8.230 0.072 0.000 0.429 266 P HA 0.171 nan 4.420 nan 0.000 0.278 266 P C 0.506 177.832 177.300 0.044 0.000 1.238 266 P CA -0.925 62.211 63.100 0.061 0.000 0.794 266 P CB 0.989 32.727 31.700 0.062 0.000 0.955 267 I N 2.610 123.205 120.570 0.041 0.000 2.208 267 I HA -0.409 nan 4.170 nan 0.000 0.245 267 I C 1.352 177.493 176.117 0.039 0.000 1.097 267 I CA 2.083 63.407 61.300 0.039 0.000 1.363 267 I CB -0.846 37.174 38.000 0.034 0.000 1.051 267 I HN 0.450 8.684 8.210 0.040 0.000 0.413 268 D N -3.167 117.258 120.400 0.042 0.000 2.378 268 D HA -0.163 nan 4.640 nan 0.000 0.222 268 D C 0.743 177.068 176.300 0.041 0.000 0.980 268 D CA 2.182 56.215 54.000 0.056 0.000 0.907 268 D CB -1.074 39.781 40.800 0.092 0.000 0.899 268 D HN 0.195 8.592 8.370 0.046 0.000 0.527 269 S N -1.662 114.002 115.700 -0.061 0.000 2.575 269 S HA -0.008 nan 4.470 nan 0.000 0.215 269 S C -0.441 174.311 174.600 0.254 0.000 0.966 269 S CA 0.860 59.008 58.200 -0.086 0.000 0.911 269 S CB 1.101 64.044 63.200 -0.428 0.000 0.780 269 S HN -0.499 7.718 8.310 -0.043 0.067 0.514 270 I N 3.450 124.107 120.570 0.146 0.000 2.371 270 I HA 0.410 nan 4.170 nan 0.000 0.282 270 I C -2.072 174.108 176.117 0.105 0.000 1.031 270 I CA -3.207 58.185 61.300 0.153 0.000 1.180 270 I CB 1.148 39.200 38.000 0.088 0.000 1.336 270 I HN -0.022 8.049 8.210 0.082 0.187 0.467 271 P HA -0.030 nan 4.420 nan 0.000 0.271 271 P C 0.062 177.385 177.300 0.038 0.000 1.233 271 P CA 0.818 63.944 63.100 0.044 0.000 0.764 271 P CB -0.332 31.383 31.700 0.026 0.000 0.825 272 G N 4.155 112.968 108.800 0.021 0.000 2.159 272 G HA2 -0.322 nan 3.960 nan 0.000 0.256 272 G HA3 -0.322 nan 3.960 nan 0.000 0.256 272 G C -0.435 174.478 174.900 0.022 0.000 0.977 272 G CA -0.347 44.764 45.100 0.018 0.000 0.652 272 G HN 0.487 8.785 8.290 0.014 0.000 0.531 273 G N -1.443 107.375 108.800 0.029 0.000 2.504 273 G HA2 0.110 nan 3.960 nan 0.000 0.288 273 G HA3 0.110 nan 3.960 nan 0.000 0.288 273 G C -1.912 173.002 174.900 0.023 0.000 1.182 273 G CA -0.816 44.301 45.100 0.029 0.000 0.894 273 G HN -0.476 7.798 8.290 0.034 0.036 0.521 274 S N -1.016 114.696 115.700 0.021 0.000 2.588 274 S HA 0.217 nan 4.470 nan 0.000 0.275 274 S C 0.408 175.019 174.600 0.018 0.000 1.130 274 S CA -1.164 57.046 58.200 0.018 0.000 0.855 274 S CB 2.117 65.325 63.200 0.014 0.000 1.116 274 S HN -0.331 8.254 8.310 0.021 -0.262 0.472 275 I N 6.062 126.643 120.570 0.018 0.000 2.676 275 I HA -0.125 nan 4.170 nan 0.000 0.259 275 I C -0.608 175.518 176.117 0.015 0.000 1.194 275 I CA 1.383 62.693 61.300 0.017 0.000 1.473 275 I CB 0.307 38.317 38.000 0.017 0.000 1.096 275 I HN 0.553 8.773 8.210 0.017 0.000 0.443 276 L N -2.709 118.521 121.223 0.013 0.000 2.492 276 L HA 0.089 nan 4.340 nan 0.000 0.223 276 L C 0.123 177.000 176.870 0.010 0.000 1.132 276 L CA 0.076 54.922 54.840 0.011 0.000 0.850 276 L CB 0.036 42.100 42.059 0.009 0.000 0.966 276 L HN -0.607 7.598 8.230 0.013 0.033 0.454 277 T N -4.675 109.886 114.554 0.012 0.000 3.444 277 T HA 0.565 nan 4.350 nan 0.000 0.265 277 T C -1.644 173.063 174.700 0.012 0.000 1.537 277 T CA -3.076 59.031 62.100 0.011 0.000 1.530 277 T CB -0.165 68.710 68.868 0.011 0.000 0.958 277 T HN -0.685 7.411 8.240 0.013 0.152 0.684 278 P HA -0.236 nan 4.420 nan 0.000 0.215 278 P C 0.732 178.039 177.300 0.011 0.000 1.153 278 P CA 3.036 66.144 63.100 0.014 0.000 0.853 278 P CB 0.138 31.846 31.700 0.014 0.000 0.788 279 D N -3.615 116.790 120.400 0.009 0.000 2.117 279 D HA -0.300 nan 4.640 nan 0.000 0.198 279 D C 1.755 178.058 176.300 0.005 0.000 0.982 279 D CA 3.208 57.212 54.000 0.007 0.000 0.828 279 D CB -0.168 40.636 40.800 0.006 0.000 0.967 279 D HN 0.263 8.638 8.370 0.009 0.000 0.464 280 K N -0.767 119.637 120.400 0.006 0.000 2.057 280 K HA -0.339 nan 4.320 nan 0.000 0.207 280 K C 1.998 178.603 176.600 0.008 0.000 1.049 280 K CA 2.980 59.271 56.287 0.006 0.000 0.931 280 K CB -0.192 32.313 32.500 0.008 0.000 0.714 280 K HN -0.683 7.571 8.250 0.007 0.000 0.440 281 D N -1.033 119.373 120.400 0.011 0.000 2.133 281 D HA -0.278 nan 4.640 nan 0.000 0.195 281 D C 2.419 178.723 176.300 0.007 0.000 0.997 281 D CA 3.350 57.359 54.000 0.015 0.000 0.840 281 D CB -0.492 40.319 40.800 0.019 0.000 0.947 281 D HN 0.174 8.552 8.370 0.012 0.000 0.452 282 M N -1.899 117.700 119.600 -0.000 0.000 2.288 282 M HA -0.069 nan 4.480 nan 0.000 0.266 282 M C 2.267 178.556 176.300 -0.018 0.000 1.072 282 M CA 1.169 56.461 55.300 -0.013 0.000 1.132 282 M CB -0.763 31.831 32.600 -0.010 0.000 1.386 282 M HN -0.712 7.468 8.290 0.003 0.112 0.432 283 E N 0.900 121.094 120.200 -0.010 0.000 2.110 283 E HA -0.319 nan 4.350 nan 0.000 0.193 283 E C 2.638 179.231 176.600 -0.011 0.000 0.988 283 E CA 3.034 59.426 56.400 -0.013 0.000 0.804 283 E CB -0.148 29.547 29.700 -0.008 0.000 0.745 283 E HN -0.372 7.915 8.360 -0.005 0.070 0.458 284 I N 0.357 120.927 120.570 0.000 0.000 2.163 284 I HA -0.528 nan 4.170 nan 0.000 0.243 284 I C 1.986 178.107 176.117 0.008 0.000 1.085 284 I CA 4.072 65.380 61.300 0.013 0.000 1.347 284 I CB 0.009 38.027 38.000 0.030 0.000 1.044 284 I HN 0.214 8.426 8.210 0.003 0.000 0.408 285 M N -2.640 116.952 119.600 -0.013 0.000 2.296 285 M HA -0.353 nan 4.480 nan 0.000 0.265 285 M C 2.437 178.688 176.300 -0.083 0.000 1.064 285 M CA 1.362 56.627 55.300 -0.059 0.000 1.109 285 M CB -1.582 30.957 32.600 -0.102 0.000 1.396 285 M HN -0.704 7.579 8.290 -0.012 0.000 0.430 286 E N -0.146 120.014 120.200 -0.067 0.000 2.072 286 E HA -0.335 nan 4.350 nan 0.000 0.191 286 E C 1.980 178.538 176.600 -0.070 0.000 0.985 286 E CA 2.730 59.084 56.400 -0.077 0.000 0.801 286 E CB -0.272 29.391 29.700 -0.062 0.000 0.750 286 E HN -0.227 8.004 8.360 -0.051 0.098 0.452 287 N N -3.397 115.277 118.700 -0.043 0.000 2.446 287 N HA -0.033 nan 4.740 nan 0.000 0.179 287 N C 0.316 175.815 175.510 -0.017 0.000 1.054 287 N CA 0.813 53.843 53.050 -0.032 0.000 0.905 287 N CB 0.778 39.256 38.487 -0.016 0.000 0.973 287 N HN -0.537 7.824 8.380 -0.032 0.000 0.448 288 L N -0.371 120.851 121.223 -0.003 0.000 2.326 288 L HA 0.057 nan 4.340 nan 0.000 0.278 288 L C -0.948 175.925 176.870 0.005 0.000 1.092 288 L CA -0.220 54.642 54.840 0.036 0.000 0.810 288 L CB 0.734 42.859 42.059 0.109 0.000 1.153 288 L HN -0.707 7.485 8.230 -0.012 0.031 0.439 289 T N 2.247 116.818 114.554 0.028 0.000 2.902 289 T HA 0.256 nan 4.350 nan 0.000 0.280 289 T C 0.618 175.367 174.700 0.082 0.000 0.992 289 T CA -0.381 61.725 62.100 0.010 0.000 1.015 289 T CB 1.992 70.861 68.868 0.001 0.000 1.044 289 T HN -0.526 7.906 8.240 0.045 -0.165 0.520 290 M N 4.518 124.160 119.600 0.070 0.000 2.108 290 M HA -0.066 nan 4.480 nan 0.000 0.261 290 M C -1.582 174.864 176.300 0.244 0.000 1.066 290 M CA 4.400 59.802 55.300 0.169 0.000 1.107 290 M CB -2.358 30.300 32.600 0.098 0.000 1.356 290 M HN 0.513 8.703 8.290 0.014 0.109 0.406 291 P HA -0.280 nan 4.420 nan 0.000 0.215 291 P C 1.859 179.227 177.300 0.114 0.000 1.157 291 P CA 3.153 66.327 63.100 0.123 0.000 0.874 291 P CB -0.831 30.915 31.700 0.076 0.000 0.790 292 E N -1.503 118.763 120.200 0.111 0.000 2.077 292 E HA -0.375 nan 4.350 nan 0.000 0.193 292 E C 1.987 178.664 176.600 0.128 0.000 0.989 292 E CA 3.182 59.637 56.400 0.092 0.000 0.800 292 E CB -0.620 29.130 29.700 0.083 0.000 0.746 292 E HN -0.076 8.345 8.360 0.103 0.000 0.452 293 W N 1.085 122.398 121.300 0.022 0.000 2.355 293 W HA -0.339 nan 4.660 nan 0.000 0.309 293 W C 1.802 178.340 176.519 0.030 0.000 1.206 293 W CA 4.220 61.585 57.345 0.034 0.000 1.284 293 W CB 0.099 29.604 29.460 0.076 0.000 1.145 293 W HN 0.062 8.455 8.180 0.354 0.000 0.502 294 L N -2.117 119.144 121.223 0.062 0.000 2.012 294 L HA -0.503 nan 4.340 nan 0.000 0.210 294 L C 2.383 179.136 176.870 -0.195 0.000 1.073 294 L CA 3.142 57.918 54.840 -0.107 0.000 0.748 294 L CB -0.951 41.191 42.059 0.138 0.000 0.891 294 L HN 0.070 8.510 8.230 0.350 0.000 0.431 295 E N -0.504 119.642 120.200 -0.091 0.000 2.023 295 E HA -0.429 nan 4.350 nan 0.000 0.196 295 E C 3.014 179.514 176.600 -0.166 0.000 1.003 295 E CA 3.467 59.811 56.400 -0.094 0.000 0.809 295 E CB -0.309 29.368 29.700 -0.038 0.000 0.755 295 E HN -0.046 8.306 8.360 -0.013 0.000 0.449 296 K N -0.482 119.812 120.400 -0.177 0.000 2.113 296 K HA -0.278 nan 4.320 nan 0.000 0.208 296 K C 2.134 178.533 176.600 -0.334 0.000 1.047 296 K CA 2.549 58.716 56.287 -0.201 0.000 0.928 296 K CB -0.103 32.310 32.500 -0.146 0.000 0.716 296 K HN 0.025 8.199 8.250 -0.126 0.000 0.446 297 M N -5.647 113.601 119.600 -0.588 0.000 2.506 297 M HA 0.061 nan 4.480 nan 0.000 0.260 297 M C 0.767 176.635 176.300 -0.719 0.000 1.104 297 M CA -0.551 54.248 55.300 -0.835 0.000 1.112 297 M CB 0.466 32.112 32.600 -1.588 0.000 1.401 297 M HN -0.154 7.652 8.290 -0.637 0.101 0.473 298 G N -2.028 106.504 108.800 -0.448 0.000 2.182 298 G HA2 -0.350 nan 3.960 nan 0.000 0.248 298 G HA3 -0.350 nan 3.960 nan 0.000 0.248 298 G C -0.564 174.254 174.900 -0.137 0.000 1.042 298 G CA 0.442 45.397 45.100 -0.242 0.000 0.775 298 G HN -0.438 7.460 8.290 -0.384 0.162 0.501 299 Y N -0.522 119.685 120.300 -0.154 0.000 2.361 299 Y HA 0.033 nan 4.550 nan 0.000 0.332 299 Y C -0.266 175.600 175.900 -0.056 0.000 1.101 299 Y CA -2.265 55.767 58.100 -0.114 0.000 1.137 299 Y CB 1.291 39.659 38.460 -0.153 0.000 1.207 299 Y HN -0.209 7.910 8.280 -0.269 0.000 0.463 300 K N 3.051 123.538 120.400 0.146 0.000 2.295 300 K HA 0.048 nan 4.320 nan 0.000 0.270 300 K C -0.111 176.547 176.600 0.097 0.000 1.011 300 K CA -0.147 56.191 56.287 0.085 0.000 0.953 300 K CB 0.832 33.362 32.500 0.049 0.000 0.956 300 K HN 0.344 8.681 8.250 0.145 0.000 0.477 301 S N 1.010 116.763 115.700 0.088 0.000 2.510 301 S HA -0.010 nan 4.470 nan 0.000 0.279 301 S C 0.881 175.521 174.600 0.068 0.000 1.284 301 S CA -0.180 58.079 58.200 0.098 0.000 1.059 301 S CB 0.131 63.385 63.200 0.090 0.000 0.901 301 S HN 0.274 8.627 8.310 0.073 0.000 0.491 302 L N 7.387 128.651 121.223 0.069 0.000 2.341 302 L HA -0.001 nan 4.340 nan 0.000 0.214 302 L C 0.687 177.583 176.870 0.043 0.000 1.115 302 L CA 1.397 56.262 54.840 0.043 0.000 0.820 302 L CB 0.108 42.190 42.059 0.038 0.000 0.944 302 L HN 0.325 8.978 8.230 0.091 -0.368 0.452 303 S N -2.600 113.138 115.700 0.065 0.000 2.446 303 S HA -0.067 nan 4.470 nan 0.000 0.225 303 S C 1.598 176.228 174.600 0.051 0.000 1.016 303 S CA 2.021 60.258 58.200 0.063 0.000 0.943 303 S CB 0.787 64.039 63.200 0.086 0.000 0.786 303 S HN -0.461 8.196 8.310 0.084 -0.297 0.508 304 A N 2.415 125.266 122.820 0.052 0.000 1.827 304 A HA -0.389 nan 4.320 nan 0.000 0.262 304 A C 0.189 177.797 177.584 0.040 0.000 2.408 304 A CA 2.889 54.954 52.037 0.046 0.000 0.827 304 A CB -0.532 18.492 19.000 0.039 0.000 0.840 304 A HN -0.350 7.834 8.150 0.057 0.000 0.513 305 N N -1.178 117.540 118.700 0.030 0.000 2.886 305 N HA 0.040 nan 4.740 nan 0.000 0.285 305 N C -1.025 174.499 175.510 0.024 0.000 1.706 305 N CA -0.799 52.268 53.050 0.027 0.000 0.904 305 N CB -0.842 37.658 38.487 0.021 0.000 1.224 305 N HN 0.117 8.512 8.380 0.025 0.000 0.488 306 N N -0.945 117.774 118.700 0.032 0.000 2.696 306 N HA -0.373 nan 4.740 nan 0.000 0.249 306 N C 0.591 176.101 175.510 0.000 0.000 1.090 306 N CA 1.151 54.218 53.050 0.028 0.000 0.716 306 N CB -0.321 38.185 38.487 0.032 0.000 1.020 306 N HN -0.005 8.357 8.380 0.041 0.043 0.548 307 A N -1.217 121.599 122.820 -0.007 0.000 1.902 307 A HA -0.192 nan 4.320 nan 0.000 0.217 307 A C -0.019 177.516 177.584 -0.081 0.000 1.181 307 A CA 2.072 54.090 52.037 -0.032 0.000 0.623 307 A CB 0.290 19.279 19.000 -0.020 0.000 0.818 307 A HN -0.486 7.641 8.150 0.008 0.029 0.443 308 L N -0.227 120.931 121.223 -0.110 0.000 2.360 308 L HA -0.014 nan 4.340 nan 0.000 0.276 308 L C -1.000 175.613 176.870 -0.427 0.000 1.121 308 L CA 0.158 54.833 54.840 -0.275 0.000 0.845 308 L CB -0.394 41.516 42.059 -0.247 0.000 1.143 308 L HN -0.187 8.009 8.230 -0.056 0.000 0.452 309 K N 3.792 123.882 120.400 -0.517 0.000 2.316 309 K HA 0.212 nan 4.320 nan 0.000 0.251 309 K C -1.606 174.648 176.600 -0.577 0.000 0.934 309 K CA -1.507 54.533 56.287 -0.411 0.000 0.802 309 K CB 2.336 34.719 32.500 -0.195 0.000 1.171 309 K HN -0.124 7.836 8.250 -0.483 0.000 0.426 310 Y N 0.000 120.284 120.300 -0.026 0.000 2.660 310 Y HA 0.000 nan 4.550 nan 0.000 0.201 310 Y CA 0.000 58.082 58.100 -0.030 0.000 1.940 310 Y CB 0.000 38.479 38.460 0.031 0.000 1.050 310 Y HN 0.000 8.274 8.280 -0.010 0.000 0.758