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 1ibt_1_F 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 0.000 175.992 175.800 0.321 0.000 0.967 83 F CA 0.000 58.148 58.000 0.247 0.000 1.383 83 F CB 0.000 39.083 39.000 0.139 0.000 1.145 84 T N 1.069 115.864 114.554 0.400 0.000 2.985 84 T HA 0.617 4.966 4.350 -0.001 0.000 0.315 84 T C 0.087 174.928 174.700 0.234 0.000 1.001 84 T CA -0.548 61.744 62.100 0.321 0.000 1.016 84 T CB 1.418 70.409 68.868 0.205 0.000 0.993 84 T HN 0.952 nan 8.240 nan 0.000 0.454 85 G N 0.979 109.895 108.800 0.194 0.000 3.134 85 G HA2 0.455 4.415 3.960 -0.001 0.000 0.158 85 G HA3 0.455 4.415 3.960 -0.001 0.000 0.158 85 G C 1.469 176.430 174.900 0.102 0.000 1.334 85 G CA -0.032 45.146 45.100 0.130 0.000 1.001 85 G HN 0.654 nan 8.290 nan 0.000 0.600 86 V N -1.611 118.343 119.914 0.067 0.000 2.867 86 V HA -0.064 4.055 4.120 -0.001 0.000 0.260 86 V C 1.886 178.013 176.094 0.055 0.000 1.099 86 V CA 2.146 64.477 62.300 0.051 0.000 1.122 86 V CB -0.854 30.987 31.823 0.030 0.000 0.708 86 V HN 0.553 nan 8.190 nan 0.000 0.490 87 Q N 0.936 120.777 119.800 0.068 0.000 2.280 87 Q HA 0.444 4.784 4.340 -0.001 0.000 0.201 87 Q C 0.926 176.980 176.000 0.089 0.000 0.890 87 Q CA 0.431 56.274 55.803 0.067 0.000 0.947 87 Q CB 0.806 29.582 28.738 0.063 0.000 1.081 87 Q HN 0.775 nan 8.270 nan 0.000 0.502 88 G N 0.142 109.007 108.800 0.108 0.000 2.569 88 G HA2 0.741 4.701 3.960 -0.001 0.000 0.300 88 G HA3 0.741 4.701 3.960 -0.001 0.000 0.300 88 G C -1.112 173.846 174.900 0.097 0.000 1.269 88 G CA -0.630 44.547 45.100 0.128 0.000 0.959 88 G HN -0.025 nan 8.290 nan 0.000 0.478 89 R N -0.850 119.697 120.500 0.077 0.000 2.771 89 R HA 0.617 4.957 4.340 -0.001 0.000 0.274 89 R C -1.366 174.955 176.300 0.035 0.000 0.987 89 R CA -0.735 55.388 56.100 0.038 0.000 0.908 89 R CB 2.840 33.129 30.300 -0.019 0.000 1.213 89 R HN 0.360 nan 8.270 nan 0.000 0.468 90 V N 3.579 123.517 119.914 0.040 0.000 2.495 90 V HA 0.405 4.525 4.120 -0.001 0.000 0.298 90 V C 0.380 176.440 176.094 -0.057 0.000 1.031 90 V CA -0.848 61.470 62.300 0.031 0.000 0.871 90 V CB 1.731 33.641 31.823 0.146 0.000 0.988 90 V HN 0.616 nan 8.190 nan 0.000 0.432 91 I N 4.189 124.680 120.570 -0.131 0.000 2.683 91 I HA 0.342 4.511 4.170 -0.001 0.000 0.286 91 I C 1.500 177.512 176.117 -0.175 0.000 1.175 91 I CA 1.573 62.739 61.300 -0.223 0.000 1.429 91 I CB 0.360 38.180 38.000 -0.300 0.000 1.371 91 I HN 0.985 nan 8.210 nan 0.000 0.569 92 G N 4.659 113.344 108.800 -0.192 0.000 2.258 92 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.233 92 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.233 92 G C 0.436 175.236 174.900 -0.166 0.000 1.006 92 G CA 0.635 45.639 45.100 -0.160 0.000 0.620 92 G HN 0.645 nan 8.290 nan 0.000 0.511 93 Y N 0.637 120.740 120.300 -0.328 0.000 2.583 93 Y HA 0.333 4.883 4.550 -0.000 0.000 0.270 93 Y C 2.223 177.894 175.900 -0.381 0.000 1.113 93 Y CA 1.618 59.455 58.100 -0.440 0.000 1.307 93 Y CB 0.316 38.422 38.460 -0.590 0.000 1.369 93 Y HN 0.119 nan 8.280 nan 0.000 0.506 94 D N 0.966 121.215 120.400 -0.252 0.000 2.216 94 D HA 0.084 4.723 4.640 -0.001 0.000 0.208 94 D C 0.243 176.402 176.300 -0.235 0.000 0.960 94 D CA 1.343 55.178 54.000 -0.275 0.000 0.861 94 D CB 0.497 41.226 40.800 -0.118 0.000 0.985 94 D HN 0.388 nan 8.370 nan 0.000 0.493 95 I N -2.974 117.468 120.570 -0.214 0.000 2.740 95 I HA 0.283 4.452 4.170 -0.001 0.000 0.303 95 I C -0.278 175.684 176.117 -0.257 0.000 1.044 95 I CA -0.955 60.209 61.300 -0.228 0.000 1.064 95 I CB 2.417 40.270 38.000 -0.246 0.000 1.249 95 I HN -0.299 nan 8.210 nan 0.000 0.433 96 L N 1.867 122.946 121.223 -0.240 0.000 3.839 96 L HA -0.202 4.138 4.340 -0.001 0.000 0.416 96 L C 0.850 177.630 176.870 -0.151 0.000 1.195 96 L CA 1.161 55.873 54.840 -0.213 0.000 0.946 96 L CB -1.736 40.093 42.059 -0.383 0.000 1.891 96 L HN 0.916 nan 8.230 nan 0.000 0.963 97 R N 0.148 120.550 120.500 -0.163 0.000 2.566 97 R HA 0.131 4.471 4.340 -0.001 0.000 0.273 97 R C 0.593 176.838 176.300 -0.092 0.000 0.981 97 R CA 0.899 56.900 56.100 -0.166 0.000 1.091 97 R CB 0.505 30.670 30.300 -0.225 0.000 0.924 97 R HN 0.303 nan 8.270 nan 0.000 0.411 98 S N 4.579 120.228 115.700 -0.086 0.000 2.523 98 S HA 0.204 4.674 4.470 -0.001 0.000 0.275 98 S C -1.640 172.950 174.600 -0.017 0.000 1.281 98 S CA -1.738 56.447 58.200 -0.026 0.000 1.050 98 S CB 1.323 64.514 63.200 -0.015 0.000 0.937 98 S HN 0.573 nan 8.310 nan 0.000 0.492 99 P HA -0.110 nan 4.420 nan 0.000 0.216 99 P C 1.001 178.328 177.300 0.046 0.000 1.153 99 P CA 1.051 64.164 63.100 0.022 0.000 0.858 99 P CB 0.108 31.827 31.700 0.032 0.000 0.789 100 E N -0.640 119.598 120.200 0.064 0.000 2.187 100 E HA -0.147 4.203 4.350 -0.001 0.000 0.199 100 E C 1.998 178.688 176.600 0.150 0.000 1.004 100 E CA 0.843 57.306 56.400 0.104 0.000 0.813 100 E CB -1.486 28.281 29.700 0.112 0.000 0.736 100 E HN 0.079 nan 8.360 nan 0.000 0.468 101 V N 1.428 121.405 119.914 0.106 0.000 2.261 101 V HA -0.258 3.862 4.120 -0.001 0.000 0.246 101 V C 1.710 177.919 176.094 0.193 0.000 1.047 101 V CA 2.177 64.564 62.300 0.145 0.000 1.015 101 V CB -0.413 31.356 31.823 -0.090 0.000 0.642 101 V HN 0.265 nan 8.190 nan 0.000 0.446 102 D N -0.308 120.144 120.400 0.086 0.000 2.224 102 D HA -0.107 4.532 4.640 -0.001 0.000 0.205 102 D C 2.077 178.443 176.300 0.111 0.000 0.965 102 D CA 0.855 54.904 54.000 0.082 0.000 0.852 102 D CB -0.071 40.743 40.800 0.023 0.000 0.947 102 D HN 0.451 nan 8.370 nan 0.000 0.494 103 K N 0.848 121.313 120.400 0.109 0.000 2.432 103 K HA 0.114 4.434 4.320 -0.001 0.000 0.196 103 K C 0.927 177.615 176.600 0.146 0.000 1.038 103 K CA -0.189 56.163 56.287 0.107 0.000 0.986 103 K CB 0.366 32.917 32.500 0.086 0.000 0.782 103 K HN -0.014 nan 8.250 nan 0.000 0.485 104 A N 1.792 124.743 122.820 0.217 0.000 2.466 104 A HA 0.162 4.481 4.320 -0.001 0.000 0.238 104 A C -0.136 177.604 177.584 0.259 0.000 1.074 104 A CA 0.206 52.405 52.037 0.271 0.000 0.774 104 A CB 0.293 19.541 19.000 0.415 0.000 1.015 104 A HN -0.010 nan 8.150 nan 0.000 0.498 105 K N 1.187 121.680 120.400 0.155 0.000 2.378 105 K HA 0.555 4.875 4.320 -0.001 0.000 0.252 105 K C -2.814 173.649 176.600 -0.229 0.000 0.931 105 K CA -2.070 54.228 56.287 0.018 0.000 0.794 105 K CB 1.797 34.302 32.500 0.008 0.000 1.181 105 K HN 0.496 nan 8.250 nan 0.000 0.425 106 P HA 0.090 nan 4.420 nan 0.000 0.276 106 P C 0.349 177.375 177.300 -0.456 0.000 1.230 106 P CA -0.152 62.389 63.100 -0.933 0.000 0.776 106 P CB 0.818 31.985 31.700 -0.887 0.000 0.888 107 L N 2.379 123.347 121.223 -0.426 0.000 2.156 107 L HA -0.017 4.323 4.340 -0.001 0.000 0.208 107 L C 1.007 177.958 176.870 0.134 0.000 1.095 107 L CA 1.501 56.286 54.840 -0.092 0.000 0.770 107 L CB -0.609 41.452 42.059 0.003 0.000 0.914 107 L HN 0.510 nan 8.230 nan 0.000 0.439 108 F N -3.075 116.732 119.950 -0.238 0.000 3.569 108 F HA 0.469 4.996 4.527 -0.000 0.000 0.328 108 F C -0.850 174.846 175.800 -0.173 0.000 1.077 108 F CA -1.196 56.702 58.000 -0.170 0.000 0.832 108 F CB 0.842 39.771 39.000 -0.117 0.000 1.588 108 F HN -0.261 nan 8.300 nan 0.000 0.482 109 T N -1.826 112.780 114.554 0.087 0.000 2.900 109 T HA 0.690 5.040 4.350 -0.001 0.000 0.295 109 T C -1.514 173.264 174.700 0.130 0.000 1.044 109 T CA -0.539 61.536 62.100 -0.042 0.000 0.995 109 T CB 2.431 71.290 68.868 -0.015 0.000 1.072 109 T HN 0.931 nan 8.240 nan 0.000 0.473 110 E N 0.933 121.167 120.200 0.056 0.000 2.266 110 E HA 0.485 4.834 4.350 -0.001 0.000 0.268 110 E C -0.566 176.073 176.600 0.065 0.000 0.879 110 E CA -0.814 55.657 56.400 0.118 0.000 0.762 110 E CB 1.856 31.645 29.700 0.149 0.000 1.199 110 E HN 0.766 nan 8.360 nan 0.000 0.422 111 T N 3.043 117.635 114.554 0.063 0.000 2.926 111 T HA 0.084 4.434 4.350 -0.001 0.000 0.307 111 T C -0.026 174.707 174.700 0.055 0.000 1.059 111 T CA -0.108 62.016 62.100 0.040 0.000 1.122 111 T CB 0.600 69.490 68.868 0.037 0.000 0.972 111 T HN 0.417 nan 8.240 nan 0.000 0.545 112 Q N 1.665 121.475 119.800 0.017 0.000 2.587 112 Q HA 0.313 4.653 4.340 -0.001 0.000 0.293 112 Q C 1.122 177.102 176.000 -0.034 0.000 1.083 112 Q CA -1.226 54.613 55.803 0.061 0.000 0.792 112 Q CB 0.878 29.675 28.738 0.098 0.000 1.484 112 Q HN 0.841 nan 8.270 nan 0.000 0.446 113 W N 1.480 122.820 121.300 0.068 0.000 2.361 113 W HA -0.210 4.449 4.660 -0.001 0.000 0.270 113 W C 0.028 176.560 176.519 0.022 0.000 1.210 113 W CA 1.926 59.300 57.345 0.048 0.000 1.174 113 W CB -0.569 28.930 29.460 0.066 0.000 1.131 113 W HN 0.855 nan 8.180 nan 0.000 0.575 114 D N -0.881 118.949 120.400 -0.951 0.000 2.366 114 D HA 0.180 4.819 4.640 -0.001 0.000 0.205 114 D C 1.752 177.823 176.300 -0.383 0.000 1.022 114 D CA 0.807 54.289 54.000 -0.864 0.000 0.868 114 D CB -0.660 39.371 40.800 -1.281 0.000 0.953 114 D HN 0.219 nan 8.370 nan 0.000 0.514 115 G N 0.624 109.256 108.800 -0.280 0.000 2.215 115 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.198 115 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.198 115 G C -0.019 174.802 174.900 -0.133 0.000 1.047 115 G CA 0.104 45.118 45.100 -0.143 0.000 0.747 115 G HN 0.747 nan 8.290 nan 0.000 0.495 116 S N -0.771 114.836 115.700 -0.155 0.000 2.549 116 S HA 0.734 5.204 4.470 -0.001 0.000 0.297 116 S C -0.316 174.254 174.600 -0.050 0.000 1.115 116 S CA -0.880 57.260 58.200 -0.101 0.000 1.059 116 S CB 2.556 65.683 63.200 -0.121 0.000 1.046 116 S HN 0.114 nan 8.310 nan 0.000 0.506 117 E N 2.038 122.223 120.200 -0.026 0.000 1.941 117 E HA 0.197 4.547 4.350 -0.001 0.000 0.275 117 E C -0.598 175.999 176.600 -0.005 0.000 1.113 117 E CA -0.544 55.850 56.400 -0.010 0.000 0.878 117 E CB 0.763 30.458 29.700 -0.008 0.000 1.070 117 E HN 0.665 nan 8.360 nan 0.000 0.399 118 L N 6.739 127.965 121.223 0.006 0.000 2.600 118 L HA 0.131 4.471 4.340 -0.001 0.000 0.278 118 L C -2.171 174.661 176.870 -0.063 0.000 1.139 118 L CA -1.046 53.802 54.840 0.013 0.000 0.933 118 L CB -0.060 42.029 42.059 0.050 0.000 1.266 118 L HN 0.145 nan 8.230 nan 0.000 0.471 119 P HA 0.071 nan 4.420 nan 0.000 0.268 119 P C -0.896 176.205 177.300 -0.332 0.000 1.208 119 P CA 0.025 62.999 63.100 -0.211 0.000 0.777 119 P CB 0.976 32.622 31.700 -0.091 0.000 0.875 120 I N 2.098 122.244 120.570 -0.706 0.000 2.582 120 I HA 0.385 4.554 4.170 -0.001 0.000 0.292 120 I C -0.189 175.432 176.117 -0.826 0.000 1.066 120 I CA -0.815 60.057 61.300 -0.712 0.000 1.053 120 I CB 1.384 38.706 38.000 -1.130 0.000 1.241 120 I HN 0.351 nan 8.210 nan 0.000 0.421 121 Y N 1.615 121.505 120.300 -0.684 0.000 2.634 121 Y HA 0.383 4.933 4.550 -0.000 0.000 0.340 121 Y C -0.056 175.621 175.900 -0.373 0.000 1.058 121 Y CA -1.143 56.567 58.100 -0.649 0.000 1.081 121 Y CB 1.149 38.825 38.460 -1.307 0.000 1.295 121 Y HN 0.485 nan 8.280 nan 0.000 0.487 122 D N 0.097 120.491 120.400 -0.010 0.000 2.256 122 D HA 0.482 5.122 4.640 -0.001 0.000 0.250 122 D C 0.277 176.710 176.300 0.222 0.000 1.093 122 D CA -0.014 54.038 54.000 0.086 0.000 0.882 122 D CB 1.442 42.311 40.800 0.115 0.000 1.185 122 D HN 0.674 nan 8.370 nan 0.000 0.437 123 A N 3.683 126.621 122.820 0.196 0.000 2.252 123 A HA -0.013 4.306 4.320 -0.001 0.000 0.207 123 A C 1.833 179.531 177.584 0.189 0.000 1.194 123 A CA 0.358 52.555 52.037 0.266 0.000 0.809 123 A CB -0.351 18.710 19.000 0.101 0.000 0.814 123 A HN 0.547 nan 8.150 nan 0.000 0.482 124 K N 1.118 121.635 120.400 0.194 0.000 2.063 124 K HA -0.104 4.216 4.320 -0.001 0.000 0.208 124 K C -1.037 175.667 176.600 0.174 0.000 1.048 124 K CA 1.985 58.387 56.287 0.191 0.000 0.928 124 K CB -1.154 31.469 32.500 0.204 0.000 0.713 124 K HN 0.342 nan 8.250 nan 0.000 0.442 125 P HA -0.181 nan 4.420 nan 0.000 0.215 125 P C 1.065 178.386 177.300 0.035 0.000 1.163 125 P CA 1.142 64.309 63.100 0.112 0.000 0.894 125 P CB 0.008 31.781 31.700 0.122 0.000 0.791 126 L N -0.814 120.401 121.223 -0.014 0.000 2.079 126 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 126 L C 2.498 179.320 176.870 -0.079 0.000 1.081 126 L CA 1.829 56.618 54.840 -0.084 0.000 0.752 126 L CB -1.714 40.269 42.059 -0.127 0.000 0.896 126 L HN 0.066 nan 8.230 nan 0.000 0.433 127 Q N -0.949 118.808 119.800 -0.073 0.000 2.049 127 Q HA -0.185 4.154 4.340 -0.001 0.000 0.198 127 Q C 1.830 177.812 176.000 -0.029 0.000 0.971 127 Q CA 1.474 57.169 55.803 -0.179 0.000 0.833 127 Q CB -0.221 28.262 28.738 -0.425 0.000 0.896 127 Q HN 0.426 nan 8.270 nan 0.000 0.434 128 D N 0.983 121.462 120.400 0.131 0.000 2.123 128 D HA -0.143 4.496 4.640 -0.001 0.000 0.196 128 D C 1.827 178.184 176.300 0.095 0.000 0.992 128 D CA 1.379 55.492 54.000 0.189 0.000 0.833 128 D CB -0.294 40.609 40.800 0.172 0.000 0.954 128 D HN 0.284 nan 8.370 nan 0.000 0.455 129 A N 0.602 123.445 122.820 0.038 0.000 1.884 129 A HA -0.222 4.097 4.320 -0.001 0.000 0.219 129 A C 2.148 179.710 177.584 -0.036 0.000 1.197 129 A CA 1.556 53.591 52.037 -0.004 0.000 0.637 129 A CB -1.035 17.926 19.000 -0.066 0.000 0.827 129 A HN 0.311 nan 8.150 nan 0.000 0.450 130 L N -0.171 120.986 121.223 -0.109 0.000 2.265 130 L HA -0.097 4.242 4.340 -0.001 0.000 0.215 130 L C 2.219 179.010 176.870 -0.133 0.000 1.117 130 L CA 1.536 56.242 54.840 -0.223 0.000 0.782 130 L CB -0.148 41.704 42.059 -0.344 0.000 0.914 130 L HN 0.187 nan 8.230 nan 0.000 0.441 131 V N -0.991 118.925 119.914 0.004 0.000 2.453 131 V HA -0.140 3.979 4.120 -0.001 0.000 0.247 131 V C 2.505 178.673 176.094 0.122 0.000 1.048 131 V CA 1.309 63.658 62.300 0.081 0.000 1.049 131 V CB -0.662 31.239 31.823 0.130 0.000 0.672 131 V HN 0.387 nan 8.190 nan 0.000 0.457 132 E N -0.266 120.028 120.200 0.156 0.000 2.058 132 E HA -0.238 4.111 4.350 -0.001 0.000 0.194 132 E C 2.072 178.917 176.600 0.408 0.000 0.997 132 E CA 1.769 58.331 56.400 0.269 0.000 0.801 132 E CB -0.375 29.531 29.700 0.344 0.000 0.746 132 E HN 0.709 nan 8.360 nan 0.000 0.450 133 Y N 0.349 120.740 120.300 0.151 0.000 2.130 133 Y HA -0.111 4.438 4.550 -0.001 0.000 0.287 133 Y C 2.259 178.385 175.900 0.377 0.000 1.124 133 Y CA 1.438 59.648 58.100 0.182 0.000 1.118 133 Y CB -0.671 37.721 38.460 -0.112 0.000 0.994 133 Y HN -0.031 nan 8.280 nan 0.000 0.497 134 F N -0.142 119.860 119.950 0.086 0.000 2.259 134 F HA 0.116 4.642 4.527 -0.001 0.000 0.298 134 F C 1.648 177.451 175.800 0.005 0.000 1.088 134 F CA 0.324 58.339 58.000 0.025 0.000 1.358 134 F CB -0.539 38.519 39.000 0.096 0.000 1.040 134 F HN 0.297 nan 8.300 nan 0.000 0.505 135 G N 0.624 109.542 108.800 0.197 0.000 2.698 135 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.225 135 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.225 135 G C -0.422 174.514 174.900 0.060 0.000 1.345 135 G CA -0.447 44.687 45.100 0.057 0.000 0.871 135 G HN 0.426 nan 8.290 nan 0.000 0.540 136 T N -3.134 111.415 114.554 -0.009 0.000 2.927 136 T HA 0.703 5.052 4.350 -0.001 0.000 0.286 136 T C 1.092 175.742 174.700 -0.084 0.000 1.040 136 T CA 0.628 62.716 62.100 -0.020 0.000 1.010 136 T CB 2.116 70.977 68.868 -0.011 0.000 1.177 136 T HN 0.755 nan 8.240 nan 0.000 0.546 137 E N -0.095 120.052 120.200 -0.089 0.000 2.147 137 E HA -0.208 4.142 4.350 -0.001 0.000 0.199 137 E C 1.721 178.253 176.600 -0.113 0.000 1.005 137 E CA 1.600 57.922 56.400 -0.129 0.000 0.810 137 E CB -0.005 29.642 29.700 -0.088 0.000 0.736 137 E HN 0.581 nan 8.360 nan 0.000 0.460 138 Q N -0.207 119.548 119.800 -0.074 0.000 2.331 138 Q HA -0.015 4.325 4.340 -0.001 0.000 0.203 138 Q C 0.138 176.103 176.000 -0.058 0.000 0.944 138 Q CA 0.683 56.452 55.803 -0.057 0.000 0.892 138 Q CB 0.224 28.939 28.738 -0.038 0.000 0.983 138 Q HN 0.120 nan 8.270 nan 0.000 0.482 139 D N 0.124 120.483 120.400 -0.068 0.000 2.613 139 D HA 0.163 4.803 4.640 -0.001 0.000 0.312 139 D C -0.915 175.328 176.300 -0.095 0.000 1.202 139 D CA -0.155 53.800 54.000 -0.076 0.000 0.825 139 D CB 0.414 41.170 40.800 -0.074 0.000 1.113 139 D HN -0.174 nan 8.370 nan 0.000 0.502 140 R N 1.561 122.005 120.500 -0.093 0.000 2.404 140 R HA 0.340 4.680 4.340 -0.001 0.000 0.315 140 R C 0.933 177.227 176.300 -0.009 0.000 1.032 140 R CA 0.491 56.545 56.100 -0.077 0.000 0.992 140 R CB 0.946 31.164 30.300 -0.137 0.000 0.959 140 R HN 0.295 nan 8.270 nan 0.000 0.428 141 R N 0.834 121.323 120.500 -0.018 0.000 2.051 141 R HA 0.247 4.587 4.340 -0.001 0.000 0.121 141 R C 0.122 176.204 176.300 -0.363 0.000 1.832 141 R CA -0.644 55.285 56.100 -0.286 0.000 1.595 141 R CB 0.220 30.284 30.300 -0.394 0.000 1.315 141 R HN 0.507 nan 8.270 nan 0.000 0.472 142 H N 1.727 120.757 119.070 -0.067 0.000 2.483 142 H HA 0.125 4.680 4.556 -0.001 0.000 0.224 142 H C -0.780 174.384 175.328 -0.273 0.000 1.690 142 H CA -0.322 55.577 56.048 -0.248 0.000 1.217 142 H CB -0.673 28.795 29.762 -0.489 0.000 1.619 142 H HN 0.318 nan 8.280 nan 0.000 0.528 143 Y N -0.314 119.829 120.300 -0.261 0.000 2.289 143 Y HA 0.545 5.094 4.550 -0.001 0.000 0.332 143 Y C -2.441 173.156 175.900 -0.505 0.000 1.324 143 Y CA -3.175 54.584 58.100 -0.568 0.000 1.478 143 Y CB -0.583 37.679 38.460 -0.330 0.000 1.378 143 Y HN 0.004 nan 8.280 nan 0.000 0.558 144 P HA 0.266 nan 4.420 nan 0.000 0.275 144 P C -0.962 176.243 177.300 -0.160 0.000 1.228 144 P CA -0.171 62.771 63.100 -0.264 0.000 0.786 144 P CB 0.772 32.346 31.700 -0.210 0.000 0.927 145 A N 4.886 127.611 122.820 -0.157 0.000 2.540 145 A HA 0.187 4.507 4.320 -0.001 0.000 0.239 145 A C -1.914 175.663 177.584 -0.011 0.000 1.061 145 A CA -0.742 51.230 52.037 -0.108 0.000 0.758 145 A CB -1.305 17.658 19.000 -0.061 0.000 0.991 145 A HN 0.432 nan 8.150 nan 0.000 0.502 146 P HA 0.164 nan 4.420 nan 0.000 0.255 146 P C 1.004 178.318 177.300 0.023 0.000 1.173 146 P CA 2.154 65.281 63.100 0.046 0.000 0.780 146 P CB 0.158 31.892 31.700 0.056 0.000 0.758 147 G N 2.235 111.033 108.800 -0.005 0.000 2.157 147 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.248 147 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.248 147 G C 0.416 175.327 174.900 0.019 0.000 0.979 147 G CA 0.182 45.273 45.100 -0.016 0.000 0.650 147 G HN 0.705 nan 8.290 nan 0.000 0.529 148 S N -0.602 115.115 115.700 0.028 0.000 2.608 148 S HA 0.686 5.156 4.470 -0.001 0.000 0.261 148 S C -0.197 174.461 174.600 0.097 0.000 1.314 148 S CA -0.340 57.935 58.200 0.125 0.000 0.992 148 S CB 1.065 64.304 63.200 0.066 0.000 0.935 148 S HN 0.465 nan 8.310 nan 0.000 0.564 149 F N 1.151 121.109 119.950 0.014 0.000 2.325 149 F HA 0.446 4.973 4.527 -0.001 0.000 0.369 149 F C -0.274 175.546 175.800 0.033 0.000 1.095 149 F CA -1.296 56.716 58.000 0.020 0.000 1.082 149 F CB 0.856 39.865 39.000 0.016 0.000 1.289 149 F HN 0.343 nan 8.300 nan 0.000 0.462 150 I N 4.365 124.996 120.570 0.101 0.000 2.304 150 I HA 0.225 4.395 4.170 -0.001 0.000 0.291 150 I C 0.062 176.255 176.117 0.127 0.000 1.018 150 I CA -0.766 60.605 61.300 0.119 0.000 1.260 150 I CB 1.078 39.131 38.000 0.088 0.000 1.390 150 I HN 0.138 nan 8.210 nan 0.000 0.475 151 V N 7.107 127.116 119.914 0.159 0.000 2.583 151 V HA 0.338 4.458 4.120 -0.001 0.000 0.287 151 V C -0.159 176.084 176.094 0.248 0.000 1.051 151 V CA 0.173 62.556 62.300 0.139 0.000 1.010 151 V CB 1.175 33.038 31.823 0.066 0.000 0.988 151 V HN 0.962 nan 8.190 nan 0.000 0.478 152 C N 5.075 124.484 119.300 0.181 0.000 2.802 152 C HA 0.809 5.269 4.460 -0.001 0.000 0.307 152 C C 0.397 175.460 174.990 0.122 0.000 1.222 152 C CA -0.992 58.133 59.018 0.179 0.000 1.580 152 C CB 1.232 28.999 27.740 0.045 0.000 2.119 152 C HN 1.053 nan 8.230 nan 0.000 0.479 153 A N 3.627 126.486 122.820 0.066 0.000 2.309 153 A HA 0.695 5.014 4.320 -0.001 0.000 0.290 153 A C -0.172 177.331 177.584 -0.136 0.000 1.206 153 A CA -0.044 51.959 52.037 -0.057 0.000 0.850 153 A CB -0.022 18.857 19.000 -0.202 0.000 1.118 153 A HN 1.003 nan 8.150 nan 0.000 0.523 154 N N 1.989 120.635 118.700 -0.090 0.000 2.405 154 N HA 0.490 5.229 4.740 -0.001 0.000 0.274 154 N C -1.610 173.855 175.510 -0.074 0.000 1.170 154 N CA -0.692 52.303 53.050 -0.093 0.000 0.848 154 N CB 1.427 39.875 38.487 -0.066 0.000 1.629 154 N HN 0.468 nan 8.380 nan 0.000 0.481 155 K N -0.011 120.339 120.400 -0.083 0.000 2.502 155 K HA 0.769 5.088 4.320 -0.001 0.000 0.257 155 K C -0.830 175.719 176.600 -0.084 0.000 0.938 155 K CA -0.917 55.323 56.287 -0.079 0.000 0.819 155 K CB 2.711 35.158 32.500 -0.090 0.000 1.333 155 K HN 0.764 nan 8.250 nan 0.000 0.434 156 G N 0.074 108.826 108.800 -0.081 0.000 2.725 156 G HA2 0.731 4.690 3.960 -0.001 0.000 0.288 156 G HA3 0.731 4.690 3.960 -0.001 0.000 0.288 156 G C -1.806 173.037 174.900 -0.094 0.000 1.399 156 G CA -0.581 44.471 45.100 -0.080 0.000 0.859 156 G HN 0.370 nan 8.290 nan 0.000 0.479 157 V N -1.017 118.842 119.914 -0.090 0.000 3.023 157 V HA 0.793 4.912 4.120 -0.001 0.000 0.294 157 V C -1.163 174.899 176.094 -0.053 0.000 1.324 157 V CA -0.111 62.138 62.300 -0.085 0.000 0.979 157 V CB 2.113 33.850 31.823 -0.143 0.000 1.093 157 V HN 1.202 nan 8.190 nan 0.000 0.434 158 T N 4.149 118.684 114.554 -0.033 0.000 2.900 158 T HA 0.932 5.281 4.350 -0.001 0.000 0.295 158 T C -0.916 173.780 174.700 -0.006 0.000 1.044 158 T CA 0.301 62.393 62.100 -0.014 0.000 0.995 158 T CB 1.525 70.386 68.868 -0.012 0.000 1.072 158 T HN 1.973 nan 8.240 nan 0.000 0.473 159 A N 3.240 126.062 122.820 0.004 0.000 2.566 159 A HA 0.691 5.011 4.320 -0.001 0.000 0.297 159 A C -0.914 176.669 177.584 -0.002 0.000 1.059 159 A CA -0.786 51.253 52.037 0.003 0.000 0.691 159 A CB 1.329 20.340 19.000 0.018 0.000 1.282 159 A HN 0.791 nan 8.150 nan 0.000 0.401 160 E N 0.896 121.084 120.200 -0.019 0.000 2.319 160 E HA 0.484 4.834 4.350 -0.001 0.000 0.268 160 E C -0.411 176.151 176.600 -0.063 0.000 1.050 160 E CA -0.793 55.589 56.400 -0.030 0.000 0.878 160 E CB 1.155 30.834 29.700 -0.036 0.000 1.066 160 E HN 0.389 nan 8.360 nan 0.000 0.406 161 R N 3.024 123.483 120.500 -0.068 0.000 2.407 161 R HA 0.279 4.619 4.340 -0.001 0.000 0.298 161 R C -2.724 173.517 176.300 -0.098 0.000 1.166 161 R CA -2.398 53.627 56.100 -0.126 0.000 1.006 161 R CB 0.608 30.872 30.300 -0.060 0.000 1.145 161 R HN 0.375 nan 8.270 nan 0.000 0.538 162 P HA 0.013 nan 4.420 nan 0.000 0.269 162 P C 0.668 177.942 177.300 -0.043 0.000 1.217 162 P CA -0.316 62.742 63.100 -0.071 0.000 0.783 162 P CB 0.969 32.623 31.700 -0.077 0.000 0.898 163 K N 1.219 121.603 120.400 -0.028 0.000 2.127 163 K HA -0.247 4.073 4.320 -0.001 0.000 0.212 163 K C 1.352 177.948 176.600 -0.007 0.000 1.050 163 K CA 2.104 58.383 56.287 -0.014 0.000 0.929 163 K CB -0.134 32.358 32.500 -0.012 0.000 0.715 163 K HN 0.615 nan 8.250 nan 0.000 0.457 164 N N -0.431 118.262 118.700 -0.010 0.000 2.500 164 N HA -0.129 4.610 4.740 -0.001 0.000 0.292 164 N C -0.793 174.712 175.510 -0.008 0.000 0.775 164 N CA 0.027 53.076 53.050 -0.001 0.000 1.052 164 N CB -0.216 38.271 38.487 -0.000 0.000 1.737 164 N HN -0.148 nan 8.380 nan 0.000 1.182 165 D N 1.707 122.097 120.400 -0.017 0.000 5.044 165 D HA -0.067 4.573 4.640 -0.001 0.000 0.263 165 D C 0.142 176.418 176.300 -0.038 0.000 1.567 165 D CA 0.508 54.493 54.000 -0.025 0.000 1.204 165 D CB -0.380 40.402 40.800 -0.030 0.000 1.347 165 D HN 0.431 nan 8.370 nan 0.000 0.758 166 A N 4.036 126.845 122.820 -0.019 0.000 2.728 166 A HA 0.149 4.469 4.320 -0.001 0.000 0.258 166 A C -0.377 177.188 177.584 -0.031 0.000 1.454 166 A CA -0.396 51.631 52.037 -0.016 0.000 1.146 166 A CB -0.101 18.929 19.000 0.050 0.000 0.985 166 A HN 0.431 nan 8.150 nan 0.000 0.603 167 D N 0.239 120.602 120.400 -0.061 0.000 2.620 167 D HA 0.320 4.960 4.640 -0.001 0.000 0.252 167 D C -0.528 175.718 176.300 -0.091 0.000 1.207 167 D CA -0.561 53.403 54.000 -0.060 0.000 0.884 167 D CB 0.880 41.660 40.800 -0.034 0.000 1.262 167 D HN -0.031 nan 8.370 nan 0.000 0.552 168 M N 1.672 121.203 119.600 -0.115 0.000 2.383 168 M HA 0.141 4.620 4.480 -0.001 0.000 0.337 168 M C 0.175 176.428 176.300 -0.077 0.000 1.422 168 M CA -0.159 55.062 55.300 -0.131 0.000 1.333 168 M CB -0.428 32.066 32.600 -0.176 0.000 1.488 168 M HN 0.070 nan 8.290 nan 0.000 0.454 169 K N 4.488 124.849 120.400 -0.064 0.000 2.363 169 K HA 0.134 4.454 4.320 -0.001 0.000 0.289 169 K C -1.501 175.075 176.600 -0.039 0.000 1.063 169 K CA -1.234 55.027 56.287 -0.043 0.000 0.967 169 K CB 0.333 32.812 32.500 -0.036 0.000 0.987 169 K HN 0.305 nan 8.250 nan 0.000 0.473 170 P HA -0.105 nan 4.420 nan 0.000 0.231 170 P C 0.741 178.031 177.300 -0.017 0.000 1.158 170 P CA 0.600 63.685 63.100 -0.025 0.000 0.763 170 P CB 0.218 31.910 31.700 -0.013 0.000 0.805 171 G N -0.697 108.093 108.800 -0.017 0.000 3.374 171 G HA2 0.011 3.971 3.960 -0.001 0.000 0.252 171 G HA3 0.011 3.971 3.960 -0.001 0.000 0.252 171 G C 0.210 175.099 174.900 -0.019 0.000 1.326 171 G CA -0.068 45.026 45.100 -0.010 0.000 1.133 171 G HN 0.295 nan 8.290 nan 0.000 0.528 172 Q N -1.419 118.359 119.800 -0.036 0.000 2.458 172 Q HA 0.715 5.055 4.340 -0.001 0.000 0.282 172 Q C -0.244 175.710 176.000 -0.077 0.000 1.106 172 Q CA -0.782 54.983 55.803 -0.065 0.000 0.814 172 Q CB 2.725 31.405 28.738 -0.097 0.000 1.425 172 Q HN 0.271 nan 8.270 nan 0.000 0.437 173 G N -0.690 108.043 108.800 -0.112 0.000 2.451 173 G HA2 0.273 4.233 3.960 -0.001 0.000 0.292 173 G HA3 0.273 4.233 3.960 -0.001 0.000 0.292 173 G C -1.363 173.462 174.900 -0.125 0.000 1.427 173 G CA -0.473 44.571 45.100 -0.094 0.000 0.792 173 G HN 0.597 nan 8.290 nan 0.000 0.498 174 Y N 0.040 120.362 120.300 0.038 0.000 2.389 174 Y HA 0.390 4.939 4.550 -0.001 0.000 0.292 174 Y C 1.942 177.901 175.900 0.098 0.000 1.117 174 Y CA 0.990 59.117 58.100 0.044 0.000 1.195 174 Y CB 0.452 38.914 38.460 0.004 0.000 1.076 174 Y HN 0.699 nan 8.280 nan 0.000 0.548 175 G N -0.554 108.466 108.800 0.366 0.000 2.600 175 G HA2 0.566 4.525 3.960 -0.001 0.000 0.303 175 G HA3 0.566 4.525 3.960 -0.001 0.000 0.303 175 G C -1.835 173.245 174.900 0.299 0.000 1.253 175 G CA -0.530 44.743 45.100 0.288 0.000 0.974 175 G HN -0.141 nan 8.290 nan 0.000 0.483 176 V N 1.211 121.269 119.914 0.239 0.000 2.808 176 V HA 0.846 4.965 4.120 -0.001 0.000 0.308 176 V C -1.491 174.787 176.094 0.307 0.000 1.099 176 V CA -0.694 61.744 62.300 0.231 0.000 0.920 176 V CB 1.864 33.756 31.823 0.115 0.000 1.014 176 V HN 0.908 nan 8.190 nan 0.000 0.425 177 W N 3.980 125.378 121.300 0.162 0.000 3.032 177 W HA 0.893 5.552 4.660 -0.001 0.000 0.341 177 W C -1.101 175.528 176.519 0.183 0.000 1.202 177 W CA -0.649 56.826 57.345 0.217 0.000 1.132 177 W CB 1.173 30.760 29.460 0.213 0.000 1.465 177 W HN 0.708 nan 8.180 nan 0.000 0.576 178 S N 0.618 116.506 115.700 0.315 0.000 2.588 178 S HA 0.905 5.374 4.470 -0.001 0.000 0.275 178 S C -1.143 173.647 174.600 0.316 0.000 1.130 178 S CA -0.682 57.580 58.200 0.104 0.000 0.855 178 S CB 1.894 65.103 63.200 0.015 0.000 1.116 178 S HN 1.345 nan 8.310 nan 0.000 0.472 179 A N 0.873 123.775 122.820 0.135 0.000 2.572 179 A HA 0.898 5.217 4.320 -0.001 0.000 0.295 179 A C -1.468 176.017 177.584 -0.166 0.000 1.072 179 A CA -0.740 51.247 52.037 -0.083 0.000 0.691 179 A CB 1.342 20.303 19.000 -0.065 0.000 1.291 179 A HN 1.231 nan 8.150 nan 0.000 0.404 180 I N 0.298 120.706 120.570 -0.270 0.000 2.692 180 I HA 0.713 4.883 4.170 -0.001 0.000 0.293 180 I C -0.495 175.519 176.117 -0.171 0.000 1.200 180 I CA -0.371 60.826 61.300 -0.171 0.000 1.036 180 I CB 1.993 39.907 38.000 -0.144 0.000 1.258 180 I HN 1.081 nan 8.210 nan 0.000 0.421 181 A N 6.693 129.450 122.820 -0.106 0.000 2.414 181 A HA 0.855 5.175 4.320 -0.001 0.000 0.306 181 A C -1.721 175.758 177.584 -0.174 0.000 1.054 181 A CA -0.476 51.471 52.037 -0.151 0.000 0.724 181 A CB 1.677 20.564 19.000 -0.187 0.000 1.267 181 A HN 0.620 nan 8.150 nan 0.000 0.418 182 I N 0.881 121.250 120.570 -0.336 0.000 2.498 182 I HA 0.646 4.815 4.170 -0.001 0.000 0.290 182 I C -0.798 174.855 176.117 -0.772 0.000 1.032 182 I CA -0.051 60.819 61.300 -0.717 0.000 1.073 182 I CB 2.307 39.753 38.000 -0.922 0.000 1.251 182 I HN 0.397 nan 8.210 nan 0.000 0.426 183 S N 7.314 122.496 115.700 -0.863 0.000 2.707 183 S HA 0.549 5.018 4.470 -0.001 0.000 0.312 183 S C -0.841 173.468 174.600 -0.484 0.000 1.116 183 S CA -0.323 57.426 58.200 -0.751 0.000 1.078 183 S CB 0.333 62.812 63.200 -1.203 0.000 0.997 183 S HN 0.361 nan 8.310 nan 0.000 0.477 184 F N 2.639 122.578 119.950 -0.017 0.000 2.438 184 F HA 0.475 5.001 4.527 -0.000 0.000 0.356 184 F C 1.079 177.051 175.800 0.287 0.000 1.099 184 F CA -0.777 57.251 58.000 0.045 0.000 1.185 184 F CB 0.325 39.261 39.000 -0.107 0.000 1.115 184 F HN 0.646 nan 8.300 nan 0.000 0.526 185 A N 4.475 127.563 122.820 0.447 0.000 2.445 185 A HA 0.132 4.451 4.320 -0.001 0.000 0.242 185 A C 1.671 179.368 177.584 0.188 0.000 1.075 185 A CA -0.365 51.822 52.037 0.251 0.000 0.777 185 A CB 0.301 19.381 19.000 0.133 0.000 1.013 185 A HN 0.943 nan 8.150 nan 0.000 0.493 186 K N 0.193 120.650 120.400 0.096 0.000 2.025 186 K HA -0.128 4.191 4.320 -0.001 0.000 0.207 186 K C -0.333 176.307 176.600 0.067 0.000 1.049 186 K CA 1.613 57.952 56.287 0.087 0.000 0.933 186 K CB 0.084 32.611 32.500 0.046 0.000 0.714 186 K HN 0.740 nan 8.250 nan 0.000 0.438 187 D N 0.655 121.082 120.400 0.045 0.000 2.479 187 D HA 0.192 4.832 4.640 -0.001 0.000 0.247 187 D C -2.278 174.048 176.300 0.043 0.000 1.119 187 D CA -2.558 51.466 54.000 0.039 0.000 0.922 187 D CB 1.589 42.407 40.800 0.030 0.000 1.014 187 D HN -0.006 nan 8.370 nan 0.000 0.510 188 P HA 0.028 nan 4.420 nan 0.000 0.239 188 P C 0.837 178.163 177.300 0.044 0.000 1.184 188 P CA 0.578 63.718 63.100 0.067 0.000 0.760 188 P CB 0.498 32.247 31.700 0.082 0.000 0.884 189 T N -1.380 113.192 114.554 0.030 0.000 3.010 189 T HA -0.001 4.349 4.350 -0.001 0.000 0.252 189 T C 1.632 176.339 174.700 0.012 0.000 1.047 189 T CA 0.766 62.877 62.100 0.019 0.000 1.140 189 T CB -0.001 68.876 68.868 0.016 0.000 0.885 189 T HN 0.188 nan 8.240 nan 0.000 0.464 190 K N 0.402 120.809 120.400 0.012 0.000 2.202 190 K HA 0.038 4.358 4.320 -0.001 0.000 0.201 190 K C -0.351 176.243 176.600 -0.011 0.000 1.051 190 K CA 0.714 57.001 56.287 0.001 0.000 0.977 190 K CB 0.488 32.993 32.500 0.009 0.000 0.792 190 K HN 0.172 nan 8.250 nan 0.000 0.469 191 D N 0.344 120.741 120.400 -0.004 0.000 2.433 191 D HA 0.110 4.749 4.640 -0.001 0.000 0.236 191 D C -1.181 175.133 176.300 0.024 0.000 1.026 191 D CA -0.316 53.672 54.000 -0.020 0.000 0.884 191 D CB 2.145 42.909 40.800 -0.060 0.000 1.384 191 D HN -0.032 nan 8.370 nan 0.000 0.477 192 S N -0.066 115.656 115.700 0.038 0.000 2.616 192 S HA 0.384 4.854 4.470 -0.001 0.000 0.277 192 S C -0.000 174.766 174.600 0.277 0.000 1.234 192 S CA -0.445 57.839 58.200 0.140 0.000 1.028 192 S CB 0.679 63.948 63.200 0.115 0.000 0.988 192 S HN 0.309 nan 8.310 nan 0.000 0.522 193 S N 3.106 118.970 115.700 0.274 0.000 2.592 193 S HA 0.455 4.924 4.470 -0.001 0.000 0.271 193 S C -0.185 174.542 174.600 0.212 0.000 1.326 193 S CA -0.451 57.899 58.200 0.250 0.000 1.024 193 S CB 0.753 63.997 63.200 0.073 0.000 0.921 193 S HN 0.766 nan 8.310 nan 0.000 0.527 194 M N 2.120 121.713 119.600 -0.012 0.000 2.591 194 M HA 0.601 5.081 4.480 -0.001 0.000 0.306 194 M C -2.060 173.951 176.300 -0.482 0.000 1.190 194 M CA -0.597 54.587 55.300 -0.195 0.000 0.889 194 M CB 1.230 33.797 32.600 -0.055 0.000 1.728 194 M HN 0.539 nan 8.290 nan 0.000 0.458 195 F N 2.171 121.891 119.950 -0.384 0.000 2.480 195 F HA 0.707 5.233 4.527 -0.001 0.000 0.329 195 F C -0.641 174.969 175.800 -0.318 0.000 1.091 195 F CA -0.521 57.283 58.000 -0.326 0.000 0.972 195 F CB 2.109 40.956 39.000 -0.255 0.000 1.150 195 F HN 0.195 nan 8.300 nan 0.000 0.467 196 V N 2.744 122.636 119.914 -0.037 0.000 2.638 196 V HA 0.492 4.612 4.120 -0.001 0.000 0.306 196 V C -0.942 175.116 176.094 -0.060 0.000 1.052 196 V CA -0.932 61.322 62.300 -0.076 0.000 0.885 196 V CB 2.017 33.781 31.823 -0.099 0.000 0.999 196 V HN 0.721 nan 8.190 nan 0.000 0.424 197 E N 2.612 122.776 120.200 -0.060 0.000 2.293 197 E HA 0.707 5.056 4.350 -0.001 0.000 0.270 197 E C -1.490 175.090 176.600 -0.033 0.000 0.879 197 E CA -0.788 55.571 56.400 -0.068 0.000 0.756 197 E CB 2.952 32.590 29.700 -0.104 0.000 1.208 197 E HN 0.654 nan 8.360 nan 0.000 0.428 198 D N 0.317 120.715 120.400 -0.004 0.000 2.579 198 D HA 0.774 5.413 4.640 -0.001 0.000 0.257 198 D C -1.831 174.358 176.300 -0.186 0.000 1.176 198 D CA -0.640 53.368 54.000 0.014 0.000 0.914 198 D CB 2.164 43.100 40.800 0.227 0.000 1.431 198 D HN 0.540 nan 8.370 nan 0.000 0.454 199 A N -0.135 122.376 122.820 -0.514 0.000 2.599 199 A HA 0.801 5.121 4.320 -0.001 0.000 0.294 199 A C -0.578 176.331 177.584 -1.126 0.000 1.055 199 A CA 0.052 51.482 52.037 -1.012 0.000 0.683 199 A CB 1.444 20.158 19.000 -0.477 0.000 1.278 199 A HN 0.850 nan 8.150 nan 0.000 0.412 200 G N -0.877 107.021 108.800 -1.503 0.000 2.548 200 G HA2 0.695 4.654 3.960 -0.001 0.000 0.301 200 G HA3 0.695 4.654 3.960 -0.001 0.000 0.301 200 G C -1.283 173.480 174.900 -0.229 0.000 1.349 200 G CA 0.213 45.023 45.100 -0.484 0.000 0.792 200 G HN 1.549 nan 8.290 nan 0.000 0.481 201 V N -0.851 119.193 119.914 0.218 0.000 2.975 201 V HA 0.694 4.814 4.120 -0.001 0.000 0.318 201 V C -0.769 175.687 176.094 0.603 0.000 1.077 201 V CA -0.818 61.673 62.300 0.319 0.000 1.000 201 V CB 2.280 34.215 31.823 0.186 0.000 1.066 201 V HN 0.734 nan 8.190 nan 0.000 0.452 202 W N 1.479 122.908 121.300 0.215 0.000 2.424 202 W HA 0.443 5.103 4.660 -0.000 0.000 0.318 202 W C -0.396 176.217 176.519 0.156 0.000 1.016 202 W CA -0.676 56.762 57.345 0.155 0.000 1.268 202 W CB 1.730 31.269 29.460 0.132 0.000 1.297 202 W HN 0.590 nan 8.180 nan 0.000 0.428 203 E N 4.532 124.581 120.200 -0.252 0.000 2.122 203 E HA 0.202 4.551 4.350 -0.001 0.000 0.288 203 E C -0.205 176.077 176.600 -0.531 0.000 1.260 203 E CA 0.185 56.431 56.400 -0.257 0.000 1.344 203 E CB 1.012 30.592 29.700 -0.200 0.000 1.337 203 E HN 0.297 nan 8.360 nan 0.000 0.484 204 T N 0.325 114.566 114.554 -0.521 0.000 2.717 204 T HA 0.285 4.635 4.350 -0.001 0.000 0.315 204 T C -2.740 171.472 174.700 -0.812 0.000 1.746 204 T CA -0.784 60.885 62.100 -0.719 0.000 1.001 204 T CB 1.441 69.816 68.868 -0.823 0.000 1.673 204 T HN -0.079 nan 8.240 nan 0.000 0.498 205 P HA 0.280 nan 4.420 nan 0.000 0.291 205 P C -0.287 176.892 177.300 -0.203 0.000 1.341 205 P CA -0.158 62.599 63.100 -0.572 0.000 0.999 205 P CB 0.187 31.446 31.700 -0.736 0.000 1.501 206 N N 1.476 120.091 118.700 -0.141 0.000 2.415 206 N HA 0.006 4.745 4.740 -0.001 0.000 0.246 206 N C 0.989 176.556 175.510 0.095 0.000 1.078 206 N CA 0.099 53.135 53.050 -0.024 0.000 0.942 206 N CB 0.835 39.303 38.487 -0.031 0.000 1.140 206 N HN 0.016 nan 8.380 nan 0.000 0.501 207 E N 3.480 123.705 120.200 0.041 0.000 2.055 207 E HA -0.293 4.057 4.350 -0.001 0.000 0.209 207 E C 0.317 176.933 176.600 0.025 0.000 1.036 207 E CA 2.222 58.626 56.400 0.006 0.000 0.849 207 E CB 0.122 29.812 29.700 -0.016 0.000 0.767 207 E HN 0.594 nan 8.360 nan 0.000 0.461 208 D N 0.139 120.559 120.400 0.033 0.000 2.149 208 D HA -0.215 4.425 4.640 -0.001 0.000 0.194 208 D C 1.800 178.130 176.300 0.050 0.000 1.001 208 D CA 1.449 55.469 54.000 0.033 0.000 0.849 208 D CB -0.262 40.552 40.800 0.023 0.000 0.939 208 D HN 0.357 nan 8.370 nan 0.000 0.449 209 E N -0.454 119.809 120.200 0.105 0.000 2.077 209 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 209 E C 1.991 178.743 176.600 0.253 0.000 0.989 209 E CA 0.413 56.924 56.400 0.185 0.000 0.800 209 E CB -0.072 29.752 29.700 0.207 0.000 0.746 209 E HN 0.143 nan 8.360 nan 0.000 0.452 210 L N 0.907 122.246 121.223 0.195 0.000 2.012 210 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 210 L C 2.116 178.790 176.870 -0.326 0.000 1.073 210 L CA 1.536 56.098 54.840 -0.464 0.000 0.748 210 L CB -0.609 41.044 42.059 -0.678 0.000 0.891 210 L HN 0.203 nan 8.230 nan 0.000 0.431 211 L N -0.455 120.685 121.223 -0.138 0.000 2.012 211 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 211 L C 2.664 179.436 176.870 -0.164 0.000 1.073 211 L CA 1.821 56.591 54.840 -0.117 0.000 0.748 211 L CB -1.504 40.544 42.059 -0.019 0.000 0.891 211 L HN 0.385 nan 8.230 nan 0.000 0.431 212 E N -0.757 119.392 120.200 -0.085 0.000 2.070 212 E HA -0.287 4.062 4.350 -0.001 0.000 0.197 212 E C 2.119 178.656 176.600 -0.105 0.000 1.004 212 E CA 1.509 57.870 56.400 -0.065 0.000 0.805 212 E CB -0.419 29.285 29.700 0.008 0.000 0.744 212 E HN 0.436 nan 8.360 nan 0.000 0.451 213 Y N 0.079 120.215 120.300 -0.273 0.000 2.181 213 Y HA -0.204 4.345 4.550 -0.001 0.000 0.288 213 Y C 1.781 177.371 175.900 -0.516 0.000 1.146 213 Y CA 1.192 59.069 58.100 -0.372 0.000 1.164 213 Y CB -0.408 37.706 38.460 -0.577 0.000 0.982 213 Y HN 0.068 nan 8.280 nan 0.000 0.515 214 L N 0.725 121.491 121.223 -0.762 0.000 2.012 214 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 214 L C 2.389 178.761 176.870 -0.831 0.000 1.073 214 L CA 1.867 56.034 54.840 -1.121 0.000 0.748 214 L CB -1.262 40.090 42.059 -1.179 0.000 0.891 214 L HN 0.233 nan 8.230 nan 0.000 0.431 215 E N -0.542 119.367 120.200 -0.485 0.000 2.463 215 E HA -0.109 4.241 4.350 -0.001 0.000 0.201 215 E C 1.949 178.416 176.600 -0.221 0.000 1.045 215 E CA 0.797 57.045 56.400 -0.253 0.000 0.872 215 E CB -0.039 29.566 29.700 -0.158 0.000 0.797 215 E HN 0.546 nan 8.360 nan 0.000 0.538 216 G N 0.494 109.108 108.800 -0.309 0.000 2.437 216 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.212 216 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.212 216 G C 1.611 176.357 174.900 -0.258 0.000 1.174 216 G CA -0.177 44.773 45.100 -0.252 0.000 0.811 216 G HN 0.094 nan 8.290 nan 0.000 0.537 217 R N 0.670 120.902 120.500 -0.446 0.000 2.117 217 R HA 0.021 4.361 4.340 -0.001 0.000 0.243 217 R C 2.468 178.770 176.300 0.003 0.000 1.143 217 R CA 0.687 56.598 56.100 -0.314 0.000 0.968 217 R CB -0.841 29.156 30.300 -0.505 0.000 0.863 217 R HN 0.322 nan 8.270 nan 0.000 0.444 218 R N 1.009 121.592 120.500 0.139 0.000 2.136 218 R HA -0.183 4.156 4.340 -0.001 0.000 0.242 218 R C 2.135 178.553 176.300 0.197 0.000 1.131 218 R CA 2.105 58.352 56.100 0.244 0.000 0.937 218 R CB -0.218 30.263 30.300 0.302 0.000 0.863 218 R HN 0.283 nan 8.270 nan 0.000 0.435 219 K N -0.479 119.997 120.400 0.126 0.000 2.211 219 K HA -0.045 4.275 4.320 -0.001 0.000 0.203 219 K C 2.047 178.693 176.600 0.076 0.000 1.050 219 K CA 1.029 57.384 56.287 0.113 0.000 0.945 219 K CB -0.029 32.371 32.500 -0.167 0.000 0.732 219 K HN 0.188 nan 8.250 nan 0.000 0.451 220 A N 1.619 124.458 122.820 0.032 0.000 1.855 220 A HA -0.143 4.176 4.320 -0.001 0.000 0.215 220 A C 2.178 179.795 177.584 0.056 0.000 1.191 220 A CA 1.348 53.406 52.037 0.034 0.000 0.613 220 A CB -0.445 18.564 19.000 0.015 0.000 0.829 220 A HN 0.138 nan 8.150 nan 0.000 0.442 221 M N -0.372 119.264 119.600 0.060 0.000 2.108 221 M HA -0.195 4.285 4.480 -0.001 0.000 0.261 221 M C 2.549 178.862 176.300 0.021 0.000 1.066 221 M CA 1.509 56.831 55.300 0.037 0.000 1.107 221 M CB -0.541 32.067 32.600 0.014 0.000 1.356 221 M HN 0.496 nan 8.290 nan 0.000 0.406 222 A N 0.444 123.296 122.820 0.053 0.000 1.892 222 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 222 A C 2.136 179.757 177.584 0.062 0.000 1.188 222 A CA 2.286 54.351 52.037 0.047 0.000 0.631 222 A CB -0.742 18.351 19.000 0.155 0.000 0.822 222 A HN 0.456 nan 8.150 nan 0.000 0.447 223 K N -0.767 119.682 120.400 0.081 0.000 2.057 223 K HA -0.118 4.202 4.320 -0.001 0.000 0.207 223 K C 2.384 179.028 176.600 0.073 0.000 1.049 223 K CA 1.427 57.762 56.287 0.079 0.000 0.931 223 K CB -0.230 32.312 32.500 0.069 0.000 0.714 223 K HN 0.419 nan 8.250 nan 0.000 0.440 224 S N 0.266 116.000 115.700 0.057 0.000 2.402 224 S HA -0.056 4.414 4.470 -0.001 0.000 0.229 224 S C 1.767 176.396 174.600 0.049 0.000 1.021 224 S CA 0.873 59.105 58.200 0.053 0.000 0.974 224 S CB -0.165 63.059 63.200 0.040 0.000 0.800 224 S HN 0.260 nan 8.310 nan 0.000 0.484 225 I N 1.234 121.813 120.570 0.014 0.000 2.133 225 I HA -0.148 4.021 4.170 -0.001 0.000 0.238 225 I C 2.771 178.961 176.117 0.121 0.000 1.074 225 I CA 1.155 62.439 61.300 -0.027 0.000 1.342 225 I CB -0.584 37.319 38.000 -0.161 0.000 1.053 225 I HN 0.331 nan 8.210 nan 0.000 0.404 226 A N 0.449 123.352 122.820 0.138 0.000 1.917 226 A HA -0.228 4.092 4.320 -0.001 0.000 0.219 226 A C 2.186 179.909 177.584 0.231 0.000 1.182 226 A CA 1.663 53.831 52.037 0.219 0.000 0.633 226 A CB -0.528 18.570 19.000 0.163 0.000 0.819 226 A HN 0.412 nan 8.150 nan 0.000 0.448 227 E N -0.292 120.005 120.200 0.163 0.000 2.005 227 E HA -0.216 4.133 4.350 -0.001 0.000 0.198 227 E C 2.255 178.944 176.600 0.149 0.000 1.010 227 E CA 1.465 57.948 56.400 0.138 0.000 0.825 227 E CB -1.092 28.669 29.700 0.100 0.000 0.769 227 E HN 0.613 nan 8.360 nan 0.000 0.456 228 C N 0.886 120.278 119.300 0.153 0.000 2.385 228 C HA -0.169 4.291 4.460 -0.001 0.000 0.275 228 C C 2.770 177.889 174.990 0.215 0.000 1.207 228 C CA 1.145 60.265 59.018 0.170 0.000 1.760 228 C CB -1.520 26.333 27.740 0.189 0.000 2.051 228 C HN 0.668 nan 8.230 nan 0.000 0.467 229 G N -0.508 108.505 108.800 0.354 0.000 2.529 229 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.219 229 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.219 229 G C 1.593 176.553 174.900 0.100 0.000 1.177 229 G CA 1.287 46.624 45.100 0.395 0.000 0.773 229 G HN 0.617 nan 8.290 nan 0.000 0.573 230 Q N 0.966 120.819 119.800 0.089 0.000 2.224 230 Q HA -0.109 4.231 4.340 -0.001 0.000 0.203 230 Q C 1.902 177.767 176.000 -0.225 0.000 0.970 230 Q CA 1.961 57.631 55.803 -0.221 0.000 0.865 230 Q CB -0.556 28.232 28.738 0.083 0.000 0.922 230 Q HN 0.454 nan 8.270 nan 0.000 0.445 231 D N 0.508 120.835 120.400 -0.121 0.000 2.149 231 D HA -0.109 4.530 4.640 -0.001 0.000 0.198 231 D C 1.024 177.116 176.300 -0.347 0.000 0.990 231 D CA 1.869 55.772 54.000 -0.161 0.000 0.839 231 D CB 0.051 40.821 40.800 -0.049 0.000 0.948 231 D HN 0.426 nan 8.370 nan 0.000 0.460 232 A N -0.836 121.771 122.820 -0.355 0.000 2.508 232 A HA 0.145 4.465 4.320 -0.001 0.000 0.257 232 A C -0.371 176.917 177.584 -0.493 0.000 1.226 232 A CA -0.269 51.513 52.037 -0.424 0.000 0.947 232 A CB -0.140 18.734 19.000 -0.210 0.000 1.079 232 A HN 0.196 nan 8.150 nan 0.000 0.531 233 H N -0.990 117.768 119.070 -0.519 0.000 2.655 233 H HA -0.222 4.333 4.556 -0.001 0.000 0.313 233 H C 0.444 175.660 175.328 -0.187 0.000 1.141 233 H CA 0.560 56.092 56.048 -0.859 0.000 1.138 233 H CB -2.130 27.139 29.762 -0.821 0.000 1.446 233 H HN 0.729 nan 8.280 nan 0.000 0.415 234 A N 0.997 123.797 122.820 -0.033 0.000 2.582 234 A HA 0.520 4.840 4.320 -0.001 0.000 0.336 234 A C 0.434 177.925 177.584 -0.155 0.000 1.445 234 A CA -0.199 51.765 52.037 -0.122 0.000 0.997 234 A CB 0.398 19.201 19.000 -0.328 0.000 1.148 234 A HN 0.292 nan 8.150 nan 0.000 0.514 235 S N 1.733 117.493 115.700 0.099 0.000 2.564 235 S HA 0.607 5.076 4.470 -0.001 0.000 0.278 235 S C -0.288 174.164 174.600 -0.246 0.000 1.333 235 S CA -0.088 58.104 58.200 -0.012 0.000 1.048 235 S CB 0.291 63.458 63.200 -0.056 0.000 0.900 235 S HN 0.431 nan 8.310 nan 0.000 0.505 236 F N 1.054 121.075 119.950 0.118 0.000 2.461 236 F HA 0.454 4.980 4.527 -0.001 0.000 0.332 236 F C 1.721 177.572 175.800 0.086 0.000 1.073 236 F CA -0.814 57.245 58.000 0.099 0.000 1.017 236 F CB 0.717 39.758 39.000 0.068 0.000 1.301 236 F HN 0.656 nan 8.300 nan 0.000 0.492 237 E N -0.062 120.337 120.200 0.330 0.000 2.453 237 E HA 0.119 4.469 4.350 -0.001 0.000 0.211 237 E C -0.453 176.291 176.600 0.241 0.000 0.897 237 E CA 0.572 57.111 56.400 0.232 0.000 1.063 237 E CB 0.653 30.477 29.700 0.208 0.000 1.080 237 E HN 0.595 nan 8.360 nan 0.000 0.512 238 S N -0.871 114.997 115.700 0.280 0.000 2.656 238 S HA 0.736 5.206 4.470 -0.001 0.000 0.273 238 S C -0.774 173.864 174.600 0.064 0.000 1.168 238 S CA -0.743 57.579 58.200 0.204 0.000 0.817 238 S CB 1.951 65.319 63.200 0.281 0.000 1.146 238 S HN -0.005 nan 8.310 nan 0.000 0.475 239 S N -0.068 115.561 115.700 -0.118 0.000 2.546 239 S HA 0.724 5.194 4.470 -0.001 0.000 0.274 239 S C -2.129 172.252 174.600 -0.366 0.000 1.121 239 S CA -0.642 57.434 58.200 -0.207 0.000 0.887 239 S CB 0.850 63.891 63.200 -0.264 0.000 1.094 239 S HN 0.676 nan 8.310 nan 0.000 0.474 240 W N 2.533 123.712 121.300 -0.202 0.000 2.647 240 W HA 0.675 5.335 4.660 -0.000 0.000 0.328 240 W C -0.854 175.563 176.519 -0.171 0.000 1.018 240 W CA -0.410 56.864 57.345 -0.119 0.000 1.245 240 W CB 0.686 30.061 29.460 -0.141 0.000 1.356 240 W HN 0.339 nan 8.180 nan 0.000 0.443 241 I N 3.186 123.734 120.570 -0.037 0.000 2.608 241 I HA 0.917 5.086 4.170 -0.001 0.000 0.295 241 I C 0.429 176.440 176.117 -0.175 0.000 1.049 241 I CA -1.029 60.177 61.300 -0.157 0.000 1.063 241 I CB 2.185 40.068 38.000 -0.194 0.000 1.248 241 I HN 0.509 nan 8.210 nan 0.000 0.424 242 G N 4.060 112.653 108.800 -0.345 0.000 2.692 242 G HA2 0.788 4.748 3.960 -0.001 0.000 0.291 242 G HA3 0.788 4.748 3.960 -0.001 0.000 0.291 242 G C -1.746 172.885 174.900 -0.449 0.000 1.423 242 G CA -0.419 44.540 45.100 -0.234 0.000 0.843 242 G HN 0.381 nan 8.290 nan 0.000 0.486 243 F N -0.342 119.597 119.950 -0.017 0.000 2.629 243 F HA 0.863 5.390 4.527 -0.001 0.000 0.316 243 F C 0.428 176.204 175.800 -0.039 0.000 1.081 243 F CA -0.664 57.338 58.000 0.004 0.000 0.954 243 F CB 2.646 41.647 39.000 0.003 0.000 1.337 243 F HN 0.803 nan 8.300 nan 0.000 0.474 244 A N 0.871 123.822 122.820 0.220 0.000 2.594 244 A HA 0.930 5.249 4.320 -0.001 0.000 0.291 244 A C -1.699 176.058 177.584 0.288 0.000 1.105 244 A CA -0.626 51.478 52.037 0.111 0.000 0.694 244 A CB 1.849 20.948 19.000 0.165 0.000 1.291 244 A HN 1.095 nan 8.150 nan 0.000 0.410 245 Y N -2.495 117.932 120.300 0.211 0.000 2.952 245 Y HA 0.802 5.351 4.550 -0.001 0.000 0.333 245 Y C -0.565 175.423 175.900 0.148 0.000 1.505 245 Y CA -0.474 57.747 58.100 0.201 0.000 1.102 245 Y CB 0.675 39.267 38.460 0.221 0.000 2.289 245 Y HN 1.175 nan 8.280 nan 0.000 0.401 246 T N 0.585 115.311 114.554 0.287 0.000 2.770 246 T HA 0.454 4.804 4.350 -0.001 0.000 0.323 246 T C -2.334 172.341 174.700 -0.041 0.000 1.683 246 T CA -0.603 61.570 62.100 0.122 0.000 1.024 246 T CB 1.877 70.837 68.868 0.152 0.000 1.557 246 T HN 0.723 nan 8.240 nan 0.000 0.494 247 M N 3.609 123.194 119.600 -0.024 0.000 2.085 247 M HA 0.677 5.156 4.480 -0.001 0.000 0.309 247 M C -1.105 175.232 176.300 0.061 0.000 0.947 247 M CA -0.503 54.804 55.300 0.012 0.000 0.918 247 M CB 0.784 33.367 32.600 -0.028 0.000 1.504 247 M HN 0.632 nan 8.290 nan 0.000 0.420 248 M N 2.509 122.162 119.600 0.090 0.000 2.245 248 M HA 0.698 5.178 4.480 -0.001 0.000 0.292 248 M C -0.138 176.218 176.300 0.092 0.000 1.176 248 M CA -0.045 55.301 55.300 0.077 0.000 1.035 248 M CB 0.758 33.396 32.600 0.063 0.000 1.440 248 M HN 0.584 nan 8.290 nan 0.000 0.494 249 E N -2.201 118.040 120.200 0.068 0.000 2.435 249 E HA 0.617 4.967 4.350 -0.001 0.000 0.272 249 E C -2.668 173.955 176.600 0.038 0.000 1.031 249 E CA -1.765 54.678 56.400 0.072 0.000 0.872 249 E CB -0.527 29.216 29.700 0.072 0.000 1.588 249 E HN 0.246 nan 8.360 nan 0.000 0.460 250 P HA -0.222 nan 4.420 nan 0.000 0.014 250 P C 0.433 177.736 177.300 0.005 0.000 0.585 250 P CA 2.360 65.469 63.100 0.015 0.000 1.035 250 P CB -1.129 30.584 31.700 0.020 0.000 1.909 251 G N -2.301 106.496 108.800 -0.005 0.000 2.148 251 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.254 251 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.254 251 G C 0.016 174.915 174.900 -0.002 0.000 0.981 251 G CA 0.152 45.246 45.100 -0.010 0.000 0.670 251 G HN 0.521 nan 8.290 nan 0.000 0.528 252 Q N -0.306 119.498 119.800 0.007 0.000 2.288 252 Q HA 0.629 4.969 4.340 -0.001 0.000 0.258 252 Q C 0.604 176.612 176.000 0.013 0.000 0.957 252 Q CA -0.400 55.411 55.803 0.013 0.000 0.919 252 Q CB 1.944 30.696 28.738 0.023 0.000 1.185 252 Q HN 0.527 nan 8.270 nan 0.000 0.408 253 I N 1.384 121.961 120.570 0.011 0.000 2.581 253 I HA 0.407 4.577 4.170 -0.001 0.000 0.288 253 I C 0.088 176.219 176.117 0.022 0.000 1.047 253 I CA 0.006 61.312 61.300 0.011 0.000 1.374 253 I CB 0.777 38.780 38.000 0.004 0.000 1.423 253 I HN 0.683 nan 8.210 nan 0.000 0.549 254 G N 5.223 114.039 108.800 0.028 0.000 2.495 254 G HA2 0.345 4.305 3.960 -0.001 0.000 0.318 254 G HA3 0.345 4.305 3.960 -0.001 0.000 0.318 254 G C -1.424 173.495 174.900 0.033 0.000 1.257 254 G CA -0.493 44.633 45.100 0.043 0.000 0.962 254 G HN 0.579 nan 8.290 nan 0.000 0.483 255 N N -0.010 118.712 118.700 0.037 0.000 2.430 255 N HA 0.603 5.342 4.740 -0.001 0.000 0.290 255 N C -0.993 174.536 175.510 0.031 0.000 1.063 255 N CA -0.320 52.742 53.050 0.020 0.000 0.883 255 N CB 2.212 40.707 38.487 0.013 0.000 1.465 255 N HN 0.701 nan 8.380 nan 0.000 0.493 256 A N 3.708 126.533 122.820 0.008 0.000 2.331 256 A HA 0.762 5.081 4.320 -0.001 0.000 0.320 256 A C -0.302 177.268 177.584 -0.023 0.000 1.138 256 A CA -0.693 51.355 52.037 0.019 0.000 0.790 256 A CB 0.413 19.419 19.000 0.009 0.000 1.206 256 A HN 0.645 nan 8.150 nan 0.000 0.470 257 I N -0.694 119.870 120.570 -0.010 0.000 2.647 257 I HA 0.810 4.979 4.170 -0.001 0.000 0.295 257 I C -0.593 175.496 176.117 -0.046 0.000 1.078 257 I CA -0.456 60.822 61.300 -0.037 0.000 1.048 257 I CB 2.453 40.437 38.000 -0.027 0.000 1.239 257 I HN 0.436 nan 8.210 nan 0.000 0.421 258 T N 4.726 119.234 114.554 -0.077 0.000 2.824 258 T HA 0.692 5.041 4.350 -0.001 0.000 0.282 258 T C -1.403 173.219 174.700 -0.131 0.000 0.993 258 T CA -0.505 61.532 62.100 -0.106 0.000 0.967 258 T CB 1.575 70.378 68.868 -0.108 0.000 0.960 258 T HN 0.849 nan 8.240 nan 0.000 0.441 259 V N 3.743 123.556 119.914 -0.167 0.000 2.823 259 V HA 0.809 4.929 4.120 -0.001 0.000 0.296 259 V C -1.359 174.564 176.094 -0.285 0.000 1.250 259 V CA -0.412 61.772 62.300 -0.193 0.000 0.939 259 V CB 1.529 33.290 31.823 -0.104 0.000 1.062 259 V HN 1.198 nan 8.190 nan 0.000 0.433 260 A N 9.094 131.644 122.820 -0.450 0.000 2.273 260 A HA 0.927 5.247 4.320 -0.001 0.000 0.320 260 A C -2.775 174.491 177.584 -0.530 0.000 1.358 260 A CA -1.594 50.040 52.037 -0.671 0.000 0.910 260 A CB 0.897 18.974 19.000 -1.539 0.000 1.159 260 A HN 0.688 nan 8.150 nan 0.000 0.526 261 P HA 0.386 nan 4.420 nan 0.000 0.282 261 P C -1.423 175.705 177.300 -0.287 0.000 1.259 261 P CA -0.268 62.754 63.100 -0.130 0.000 0.826 261 P CB 0.757 32.512 31.700 0.091 0.000 1.064 262 Y N 0.652 121.000 120.300 0.080 0.000 2.464 262 Y HA 0.353 4.902 4.550 -0.001 0.000 0.326 262 Y C 0.745 176.710 175.900 0.109 0.000 0.969 262 Y CA -0.619 57.538 58.100 0.095 0.000 1.270 262 Y CB 1.331 39.839 38.460 0.080 0.000 1.103 262 Y HN 0.170 nan 8.280 nan 0.000 0.491 263 V N -0.345 119.710 119.914 0.234 0.000 3.177 263 V HA 0.919 5.039 4.120 -0.001 0.000 0.319 263 V C -0.251 175.940 176.094 0.162 0.000 1.125 263 V CA -1.074 61.347 62.300 0.201 0.000 1.029 263 V CB 1.895 33.872 31.823 0.255 0.000 1.119 263 V HN 0.573 nan 8.190 nan 0.000 0.452 264 S N 0.937 116.720 115.700 0.139 0.000 2.538 264 S HA 0.734 5.203 4.470 -0.001 0.000 0.288 264 S C -0.761 173.911 174.600 0.120 0.000 1.108 264 S CA -0.836 57.428 58.200 0.106 0.000 0.971 264 S CB 1.210 64.459 63.200 0.081 0.000 1.041 264 S HN 0.854 nan 8.310 nan 0.000 0.483 265 L N 3.404 124.692 121.223 0.109 0.000 2.349 265 L HA 0.454 4.794 4.340 -0.001 0.000 0.275 265 L C -1.740 175.187 176.870 0.094 0.000 1.115 265 L CA -1.689 53.240 54.840 0.148 0.000 0.820 265 L CB 0.019 42.139 42.059 0.101 0.000 1.135 265 L HN 0.539 nan 8.230 nan 0.000 0.445 266 P HA 0.118 nan 4.420 nan 0.000 0.274 266 P C 0.753 178.057 177.300 0.008 0.000 1.231 266 P CA -0.535 62.577 63.100 0.020 0.000 0.790 266 P CB 1.536 33.233 31.700 -0.004 0.000 0.951 267 I N 1.917 122.495 120.570 0.013 0.000 2.315 267 I HA -0.182 3.988 4.170 -0.001 0.000 0.248 267 I C 1.644 177.771 176.117 0.016 0.000 1.117 267 I CA 1.665 62.976 61.300 0.019 0.000 1.404 267 I CB -1.319 36.693 38.000 0.019 0.000 1.071 267 I HN 0.463 nan 8.210 nan 0.000 0.419 268 D N -0.166 120.239 120.400 0.009 0.000 2.378 268 D HA -0.109 4.530 4.640 -0.001 0.000 0.227 268 D C 1.797 178.102 176.300 0.008 0.000 1.012 268 D CA 0.926 54.945 54.000 0.033 0.000 0.905 268 D CB -0.401 40.447 40.800 0.081 0.000 0.895 268 D HN 0.340 nan 8.370 nan 0.000 0.532 269 S N -0.245 115.376 115.700 -0.133 0.000 2.528 269 S HA 0.093 4.562 4.470 -0.001 0.000 0.219 269 S C 0.877 175.645 174.600 0.279 0.000 0.985 269 S CA -0.519 57.629 58.200 -0.086 0.000 0.914 269 S CB -0.447 62.566 63.200 -0.313 0.000 0.776 269 S HN 0.259 nan 8.310 nan 0.000 0.526 270 I N 3.018 123.681 120.570 0.155 0.000 2.307 270 I HA 0.363 4.533 4.170 -0.001 0.000 0.289 270 I C -2.822 173.369 176.117 0.123 0.000 1.021 270 I CA -2.661 58.737 61.300 0.163 0.000 1.224 270 I CB 1.289 39.339 38.000 0.082 0.000 1.376 270 I HN -0.079 nan 8.210 nan 0.000 0.470 271 P HA 0.097 nan 4.420 nan 0.000 0.264 271 P C 0.748 178.073 177.300 0.041 0.000 1.236 271 P CA 0.406 63.540 63.100 0.056 0.000 0.811 271 P CB 0.409 32.136 31.700 0.045 0.000 0.840 272 G N 2.528 111.343 108.800 0.024 0.000 2.171 272 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.238 272 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.238 272 G C 0.467 175.380 174.900 0.020 0.000 1.039 272 G CA -0.349 44.761 45.100 0.016 0.000 0.759 272 G HN 0.818 nan 8.290 nan 0.000 0.501 273 G N -1.311 107.505 108.800 0.027 0.000 2.531 273 G HA2 0.841 4.800 3.960 -0.001 0.000 0.313 273 G HA3 0.841 4.800 3.960 -0.001 0.000 0.313 273 G C -0.212 174.698 174.900 0.018 0.000 1.238 273 G CA 0.378 45.492 45.100 0.024 0.000 0.994 273 G HN 1.352 nan 8.290 nan 0.000 0.493 274 S N -1.438 114.271 115.700 0.015 0.000 2.547 274 S HA 0.247 4.716 4.470 -0.001 0.000 0.270 274 S C 0.453 175.060 174.600 0.012 0.000 1.150 274 S CA -0.586 57.621 58.200 0.012 0.000 0.850 274 S CB 1.574 64.779 63.200 0.009 0.000 1.118 274 S HN 0.666 nan 8.310 nan 0.000 0.461 275 I N 3.584 124.161 120.570 0.011 0.000 3.083 275 I HA 0.150 4.320 4.170 -0.001 0.000 0.273 275 I C 1.029 177.151 176.117 0.009 0.000 1.297 275 I CA 1.309 62.616 61.300 0.011 0.000 1.452 275 I CB -0.128 37.878 38.000 0.010 0.000 1.078 275 I HN 0.701 nan 8.210 nan 0.000 0.484 276 L N -0.519 120.709 121.223 0.007 0.000 2.640 276 L HA 0.157 4.496 4.340 -0.001 0.000 0.230 276 L C 0.779 177.652 176.870 0.005 0.000 1.123 276 L CA 0.474 55.318 54.840 0.006 0.000 0.900 276 L CB -0.277 41.785 42.059 0.005 0.000 1.146 276 L HN 0.292 nan 8.230 nan 0.000 0.484 277 T N -4.582 109.976 114.554 0.006 0.000 3.316 277 T HA 0.278 4.627 4.350 -0.001 0.000 0.253 277 T C -1.977 172.726 174.700 0.005 0.000 0.995 277 T CA -1.272 60.830 62.100 0.005 0.000 1.031 277 T CB 0.330 69.201 68.868 0.005 0.000 1.125 277 T HN -0.118 nan 8.240 nan 0.000 0.539 278 P HA -0.184 nan 4.420 nan 0.000 0.215 278 P C 1.242 178.544 177.300 0.003 0.000 1.157 278 P CA 1.756 64.860 63.100 0.006 0.000 0.874 278 P CB -0.009 31.696 31.700 0.007 0.000 0.790 279 D N -0.830 119.570 120.400 0.001 0.000 2.194 279 D HA -0.138 4.501 4.640 -0.001 0.000 0.204 279 D C 1.895 178.192 176.300 -0.005 0.000 0.964 279 D CA 0.709 54.708 54.000 -0.002 0.000 0.846 279 D CB -0.698 40.100 40.800 -0.002 0.000 0.962 279 D HN 0.031 nan 8.370 nan 0.000 0.490 280 K N 0.377 120.775 120.400 -0.003 0.000 2.148 280 K HA -0.164 4.155 4.320 -0.001 0.000 0.204 280 K C 1.073 177.671 176.600 -0.003 0.000 1.050 280 K CA 1.333 57.618 56.287 -0.004 0.000 0.942 280 K CB -0.056 32.443 32.500 -0.001 0.000 0.724 280 K HN 0.121 nan 8.250 nan 0.000 0.446 281 D N 0.712 121.112 120.400 0.000 0.000 2.123 281 D HA -0.196 4.444 4.640 -0.001 0.000 0.196 281 D C 1.919 178.214 176.300 -0.009 0.000 0.992 281 D CA 1.196 55.198 54.000 0.003 0.000 0.833 281 D CB -0.024 40.781 40.800 0.007 0.000 0.954 281 D HN 0.213 nan 8.370 nan 0.000 0.455 282 M N 0.808 120.399 119.600 -0.016 0.000 2.117 282 M HA -0.078 4.402 4.480 -0.001 0.000 0.262 282 M C 1.986 178.263 176.300 -0.039 0.000 1.065 282 M CA 1.127 56.408 55.300 -0.032 0.000 1.114 282 M CB -1.115 31.469 32.600 -0.026 0.000 1.361 282 M HN 0.086 nan 8.290 nan 0.000 0.408 283 E N 0.057 120.240 120.200 -0.029 0.000 2.153 283 E HA -0.127 4.223 4.350 -0.001 0.000 0.194 283 E C 2.130 178.713 176.600 -0.028 0.000 0.988 283 E CA 0.874 57.255 56.400 -0.032 0.000 0.811 283 E CB -0.175 29.511 29.700 -0.023 0.000 0.746 283 E HN 0.489 nan 8.360 nan 0.000 0.466 284 I N 0.838 121.399 120.570 -0.015 0.000 2.142 284 I HA -0.294 3.876 4.170 -0.001 0.000 0.240 284 I C 2.463 178.573 176.117 -0.011 0.000 1.078 284 I CA 0.921 62.221 61.300 -0.000 0.000 1.343 284 I CB -0.243 37.770 38.000 0.021 0.000 1.046 284 I HN 0.153 nan 8.210 nan 0.000 0.405 285 M N 0.582 120.160 119.600 -0.036 0.000 2.108 285 M HA -0.203 4.277 4.480 -0.001 0.000 0.261 285 M C 2.050 178.282 176.300 -0.114 0.000 1.066 285 M CA 1.700 56.944 55.300 -0.094 0.000 1.107 285 M CB -1.336 31.172 32.600 -0.153 0.000 1.356 285 M HN 0.391 nan 8.290 nan 0.000 0.406 286 E N -1.052 119.088 120.200 -0.101 0.000 2.511 286 E HA -0.072 4.278 4.350 -0.001 0.000 0.196 286 E C 0.757 177.298 176.600 -0.098 0.000 1.066 286 E CA 0.586 56.916 56.400 -0.116 0.000 0.871 286 E CB -0.292 29.341 29.700 -0.111 0.000 0.863 286 E HN 0.421 nan 8.360 nan 0.000 0.520 287 N N 0.107 118.768 118.700 -0.065 0.000 2.197 287 N HA 0.215 4.955 4.740 -0.001 0.000 0.201 287 N C -0.316 175.178 175.510 -0.027 0.000 1.148 287 N CA 0.031 53.053 53.050 -0.048 0.000 0.883 287 N CB 0.622 39.090 38.487 -0.031 0.000 1.012 287 N HN 0.104 nan 8.380 nan 0.000 0.507 288 L N 0.656 121.871 121.223 -0.014 0.000 2.379 288 L HA 0.359 4.699 4.340 -0.001 0.000 0.269 288 L C 0.790 177.665 176.870 0.009 0.000 1.084 288 L CA -0.572 54.286 54.840 0.030 0.000 0.802 288 L CB 1.145 43.267 42.059 0.106 0.000 1.175 288 L HN 0.095 nan 8.230 nan 0.000 0.448 289 T N -1.431 113.145 114.554 0.037 0.000 2.902 289 T HA 0.204 4.553 4.350 -0.001 0.000 0.280 289 T C 0.781 175.540 174.700 0.099 0.000 0.992 289 T CA -0.789 61.326 62.100 0.025 0.000 1.015 289 T CB 1.224 70.103 68.868 0.019 0.000 1.044 289 T HN 0.571 nan 8.240 nan 0.000 0.520 290 M N 1.369 121.023 119.600 0.090 0.000 2.202 290 M HA 0.088 4.567 4.480 -0.001 0.000 0.262 290 M C -1.430 175.017 176.300 0.245 0.000 1.063 290 M CA 1.073 56.490 55.300 0.195 0.000 1.097 290 M CB -1.679 30.996 32.600 0.126 0.000 1.382 290 M HN 0.481 nan 8.290 nan 0.000 0.413 291 P HA -0.100 nan 4.420 nan 0.000 0.215 291 P C 1.007 178.373 177.300 0.110 0.000 1.157 291 P CA 1.455 64.627 63.100 0.120 0.000 0.859 291 P CB -0.040 31.706 31.700 0.077 0.000 0.786 292 E N -1.532 118.731 120.200 0.106 0.000 2.058 292 E HA -0.229 4.121 4.350 -0.001 0.000 0.194 292 E C 1.822 178.487 176.600 0.110 0.000 0.997 292 E CA 1.101 57.552 56.400 0.085 0.000 0.801 292 E CB -0.676 29.071 29.700 0.078 0.000 0.746 292 E HN 0.241 nan 8.360 nan 0.000 0.450 293 W N 1.400 122.717 121.300 0.028 0.000 2.335 293 W HA -0.214 4.445 4.660 -0.001 0.000 0.311 293 W C 1.682 178.239 176.519 0.063 0.000 1.213 293 W CA 1.536 58.910 57.345 0.048 0.000 1.274 293 W CB -0.425 29.085 29.460 0.083 0.000 1.148 293 W HN -0.006 nan 8.180 nan 0.000 0.498 294 L N 0.258 121.481 121.223 -0.000 0.000 2.017 294 L HA -0.232 4.108 4.340 -0.001 0.000 0.208 294 L C 2.808 179.556 176.870 -0.204 0.000 1.073 294 L CA 2.047 56.791 54.840 -0.161 0.000 0.745 294 L CB -1.148 40.965 42.059 0.089 0.000 0.894 294 L HN 0.053 nan 8.230 nan 0.000 0.432 295 E N 0.948 121.091 120.200 -0.094 0.000 2.058 295 E HA -0.265 4.084 4.350 -0.001 0.000 0.194 295 E C 2.081 178.594 176.600 -0.145 0.000 0.997 295 E CA 1.571 57.920 56.400 -0.085 0.000 0.801 295 E CB 0.049 29.730 29.700 -0.032 0.000 0.746 295 E HN 0.436 nan 8.360 nan 0.000 0.450 296 K N -0.518 119.784 120.400 -0.164 0.000 2.211 296 K HA -0.023 4.296 4.320 -0.001 0.000 0.203 296 K C 1.998 178.409 176.600 -0.314 0.000 1.050 296 K CA 0.958 57.137 56.287 -0.181 0.000 0.945 296 K CB 0.021 32.450 32.500 -0.118 0.000 0.732 296 K HN 0.216 nan 8.250 nan 0.000 0.451 297 M N -0.689 118.577 119.600 -0.556 0.000 2.556 297 M HA 0.098 4.578 4.480 -0.001 0.000 0.245 297 M C 0.837 176.695 176.300 -0.736 0.000 1.128 297 M CA 0.628 55.434 55.300 -0.824 0.000 1.069 297 M CB 0.283 31.954 32.600 -1.549 0.000 1.469 297 M HN 0.356 nan 8.290 nan 0.000 0.494 298 G N 1.160 109.703 108.800 -0.427 0.000 2.182 298 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.248 298 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.248 298 G C -0.686 174.157 174.900 -0.094 0.000 1.042 298 G CA -0.180 44.788 45.100 -0.220 0.000 0.775 298 G HN 0.390 nan 8.290 nan 0.000 0.501 299 Y N 0.760 120.957 120.300 -0.173 0.000 2.331 299 Y HA 0.455 5.005 4.550 -0.000 0.000 0.338 299 Y C 1.051 176.903 175.900 -0.079 0.000 0.992 299 Y CA -2.030 55.984 58.100 -0.143 0.000 1.121 299 Y CB 1.131 39.451 38.460 -0.233 0.000 1.184 299 Y HN 0.363 nan 8.280 nan 0.000 0.469 300 K N 0.404 120.882 120.400 0.131 0.000 2.401 300 K HA 0.254 4.574 4.320 -0.001 0.000 0.278 300 K C 0.292 176.938 176.600 0.077 0.000 1.018 300 K CA -0.333 55.998 56.287 0.073 0.000 0.981 300 K CB 0.870 33.397 32.500 0.046 0.000 0.933 300 K HN 0.490 nan 8.250 nan 0.000 0.477 301 S N 3.284 119.029 115.700 0.075 0.000 2.488 301 S HA 0.086 4.556 4.470 -0.001 0.000 0.278 301 S C 0.880 175.518 174.600 0.064 0.000 1.259 301 S CA -0.726 57.527 58.200 0.087 0.000 1.061 301 S CB 0.006 63.255 63.200 0.082 0.000 0.910 301 S HN 0.636 nan 8.310 nan 0.000 0.491 302 L N 4.341 125.605 121.223 0.068 0.000 2.591 302 L HA 0.060 4.400 4.340 -0.001 0.000 0.228 302 L C 1.871 178.766 176.870 0.043 0.000 1.133 302 L CA 0.288 55.155 54.840 0.044 0.000 0.880 302 L CB -0.288 41.795 42.059 0.041 0.000 1.033 302 L HN 0.759 nan 8.230 nan 0.000 0.450 303 S N -1.022 114.713 115.700 0.059 0.000 3.036 303 S HA 0.371 4.840 4.470 -0.001 0.000 0.194 303 S C 1.721 176.346 174.600 0.043 0.000 0.797 303 S CA 0.423 58.652 58.200 0.050 0.000 0.822 303 S CB 0.170 63.414 63.200 0.075 0.000 0.810 303 S HN 0.211 nan 8.310 nan 0.000 0.629 304 A N 3.137 125.990 122.820 0.054 0.000 1.520 304 A HA -0.298 4.022 4.320 -0.001 0.000 0.366 304 A C 0.731 178.338 177.584 0.040 0.000 1.703 304 A CA 2.033 54.099 52.037 0.048 0.000 1.083 304 A CB -2.194 16.831 19.000 0.043 0.000 1.474 304 A HN 0.667 nan 8.150 nan 0.000 0.718 305 N N 1.238 119.956 118.700 0.030 0.000 3.271 305 N HA 0.291 5.031 4.740 -0.001 0.000 0.303 305 N C 0.224 175.744 175.510 0.018 0.000 1.415 305 N CA 0.417 53.482 53.050 0.025 0.000 1.159 305 N CB 0.311 38.809 38.487 0.020 0.000 1.432 305 N HN 0.613 nan 8.380 nan 0.000 0.521 306 N N 0.631 119.345 118.700 0.023 0.000 2.666 306 N HA -0.257 4.482 4.740 -0.001 0.000 0.248 306 N C 0.817 176.319 175.510 -0.014 0.000 1.118 306 N CA 0.684 53.742 53.050 0.013 0.000 0.722 306 N CB -0.729 37.768 38.487 0.017 0.000 1.050 306 N HN 0.553 nan 8.380 nan 0.000 0.550 307 A N -1.432 121.381 122.820 -0.012 0.000 2.259 307 A HA 0.021 4.340 4.320 -0.001 0.000 0.212 307 A C 0.624 178.168 177.584 -0.068 0.000 1.178 307 A CA 0.589 52.609 52.037 -0.028 0.000 0.734 307 A CB 0.078 19.071 19.000 -0.011 0.000 0.774 307 A HN 0.237 nan 8.150 nan 0.000 0.481 308 L N 0.745 121.905 121.223 -0.106 0.000 2.296 308 L HA 0.373 4.713 4.340 -0.001 0.000 0.286 308 L C 0.106 176.717 176.870 -0.431 0.000 1.023 308 L CA -0.657 54.043 54.840 -0.233 0.000 0.812 308 L CB 1.577 43.539 42.059 -0.163 0.000 1.223 308 L HN 0.276 nan 8.230 nan 0.000 0.421 309 K N 3.677 123.782 120.400 -0.492 0.000 2.164 309 K HA 0.475 4.794 4.320 -0.001 0.000 0.258 309 K C -1.502 174.684 176.600 -0.689 0.000 0.951 309 K CA -0.194 55.830 56.287 -0.438 0.000 0.844 309 K CB 1.500 33.889 32.500 -0.186 0.000 1.099 309 K HN 0.290 nan 8.250 nan 0.000 0.435 310 Y N 0.000 120.290 120.300 -0.017 0.000 2.660 310 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 310 Y CA 0.000 58.088 58.100 -0.021 0.000 1.940 310 Y CB 0.000 38.446 38.460 -0.023 0.000 1.050 310 Y HN 0.000 nan 8.280 nan 0.000 0.758