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 1hq6_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 0.000 176.001 175.800 0.335 0.000 0.967 83 F CA 0.000 58.151 58.000 0.251 0.000 1.383 83 F CB 0.000 39.078 39.000 0.130 0.000 1.145 84 T N 0.860 115.687 114.554 0.456 0.000 2.848 84 T HA 0.810 5.160 4.350 0.000 0.000 0.285 84 T C -0.234 174.619 174.700 0.255 0.000 0.995 84 T CA 0.279 62.621 62.100 0.404 0.000 0.970 84 T CB 1.330 70.408 68.868 0.350 0.000 0.976 84 T HN 1.008 nan 8.240 nan 0.000 0.441 85 G N 1.917 110.836 108.800 0.199 0.000 3.340 85 G HA2 0.411 4.371 3.960 0.000 0.000 0.176 85 G HA3 0.411 4.371 3.960 0.000 0.000 0.176 85 G C 1.324 176.285 174.900 0.101 0.000 1.103 85 G CA 0.155 45.333 45.100 0.131 0.000 0.779 85 G HN 1.152 nan 8.290 nan 0.000 0.673 86 V N -1.282 118.671 119.914 0.064 0.000 2.688 86 V HA -0.071 4.050 4.120 0.000 0.000 0.256 86 V C 1.817 177.944 176.094 0.057 0.000 1.084 86 V CA 2.404 64.734 62.300 0.051 0.000 1.103 86 V CB -0.821 31.018 31.823 0.028 0.000 0.688 86 V HN 0.521 nan 8.190 nan 0.000 0.480 87 Q N 0.883 120.725 119.800 0.069 0.000 2.220 87 Q HA 0.494 4.834 4.340 0.000 0.000 0.205 87 Q C 0.798 176.853 176.000 0.092 0.000 0.865 87 Q CA 0.423 56.267 55.803 0.068 0.000 0.960 87 Q CB 0.933 29.708 28.738 0.062 0.000 1.097 87 Q HN 0.775 nan 8.270 nan 0.000 0.493 88 G N -0.005 108.862 108.800 0.111 0.000 2.605 88 G HA2 0.735 4.695 3.960 0.000 0.000 0.296 88 G HA3 0.735 4.695 3.960 0.000 0.000 0.296 88 G C -1.079 173.881 174.900 0.101 0.000 1.304 88 G CA -0.645 44.534 45.100 0.131 0.000 0.941 88 G HN -0.023 nan 8.290 nan 0.000 0.475 89 R N -0.858 119.689 120.500 0.079 0.000 2.837 89 R HA 0.660 5.000 4.340 0.000 0.000 0.271 89 R C -1.426 174.893 176.300 0.032 0.000 0.993 89 R CA -0.796 55.329 56.100 0.042 0.000 0.931 89 R CB 2.809 33.102 30.300 -0.012 0.000 1.206 89 R HN 0.331 nan 8.270 nan 0.000 0.474 90 V N 3.357 123.287 119.914 0.026 0.000 2.487 90 V HA 0.377 4.497 4.120 0.000 0.000 0.298 90 V C 0.220 176.269 176.094 -0.076 0.000 1.028 90 V CA -0.796 61.509 62.300 0.008 0.000 0.860 90 V CB 1.779 33.668 31.823 0.109 0.000 0.991 90 V HN 0.601 nan 8.190 nan 0.000 0.427 91 I N 4.672 125.155 120.570 -0.147 0.000 2.662 91 I HA 0.340 4.510 4.170 0.000 0.000 0.285 91 I C 1.437 177.448 176.117 -0.176 0.000 1.161 91 I CA 1.409 62.572 61.300 -0.228 0.000 1.415 91 I CB 0.174 37.986 38.000 -0.315 0.000 1.385 91 I HN 0.981 nan 8.210 nan 0.000 0.552 92 G N 4.826 113.518 108.800 -0.180 0.000 2.213 92 G HA2 -0.346 3.614 3.960 0.000 0.000 0.226 92 G HA3 -0.346 3.614 3.960 0.000 0.000 0.226 92 G C 0.286 175.093 174.900 -0.155 0.000 0.992 92 G CA 0.460 45.469 45.100 -0.151 0.000 0.632 92 G HN 0.655 nan 8.290 nan 0.000 0.511 93 Y N 0.286 120.390 120.300 -0.327 0.000 2.817 93 Y HA 0.302 4.852 4.550 0.000 0.000 0.257 93 Y C 2.016 177.690 175.900 -0.376 0.000 1.055 93 Y CA 1.391 59.222 58.100 -0.449 0.000 1.319 93 Y CB 0.437 38.498 38.460 -0.666 0.000 1.481 93 Y HN 0.096 nan 8.280 nan 0.000 0.471 94 D N 1.180 121.506 120.400 -0.124 0.000 2.240 94 D HA 0.105 4.745 4.640 0.000 0.000 0.206 94 D C 0.118 176.315 176.300 -0.172 0.000 0.963 94 D CA 1.294 55.197 54.000 -0.161 0.000 0.863 94 D CB 0.697 41.464 40.800 -0.056 0.000 0.973 94 D HN 0.402 nan 8.370 nan 0.000 0.501 95 I N -2.955 117.511 120.570 -0.173 0.000 2.647 95 I HA 0.287 4.457 4.170 0.000 0.000 0.295 95 I C -0.319 175.664 176.117 -0.223 0.000 1.078 95 I CA -0.964 60.219 61.300 -0.194 0.000 1.048 95 I CB 2.567 40.435 38.000 -0.220 0.000 1.239 95 I HN -0.313 nan 8.210 nan 0.000 0.421 96 L N 2.029 123.130 121.223 -0.204 0.000 4.232 96 L HA -0.192 4.148 4.340 0.000 0.000 0.415 96 L C 0.912 177.703 176.870 -0.131 0.000 1.168 96 L CA 1.133 55.862 54.840 -0.185 0.000 0.966 96 L CB -1.802 40.063 42.059 -0.323 0.000 2.052 96 L HN 0.933 nan 8.230 nan 0.000 0.887 97 R N 0.970 121.382 120.500 -0.146 0.000 2.523 97 R HA 0.185 4.525 4.340 0.000 0.000 0.281 97 R C 0.630 176.879 176.300 -0.085 0.000 0.969 97 R CA 0.964 56.973 56.100 -0.153 0.000 1.093 97 R CB 0.428 30.601 30.300 -0.212 0.000 0.917 97 R HN 0.474 nan 8.270 nan 0.000 0.408 98 S N 5.426 121.087 115.700 -0.066 0.000 2.537 98 S HA 0.236 4.706 4.470 0.000 0.000 0.275 98 S C -1.515 173.080 174.600 -0.007 0.000 1.272 98 S CA -1.364 56.830 58.200 -0.010 0.000 1.050 98 S CB 1.774 64.983 63.200 0.015 0.000 0.961 98 S HN 0.586 nan 8.310 nan 0.000 0.496 99 P HA -0.209 nan 4.420 nan 0.000 0.217 99 P C 0.905 178.230 177.300 0.041 0.000 1.148 99 P CA 1.404 64.515 63.100 0.018 0.000 0.834 99 P CB 0.049 31.766 31.700 0.027 0.000 0.783 100 E N -0.295 119.941 120.200 0.060 0.000 2.171 100 E HA -0.130 4.220 4.350 0.000 0.000 0.197 100 E C 2.038 178.715 176.600 0.129 0.000 0.997 100 E CA 1.039 57.496 56.400 0.096 0.000 0.810 100 E CB -0.712 29.052 29.700 0.108 0.000 0.738 100 E HN 0.090 nan 8.360 nan 0.000 0.467 101 V N 1.676 121.641 119.914 0.085 0.000 2.594 101 V HA -0.237 3.883 4.120 0.000 0.000 0.253 101 V C 1.426 177.600 176.094 0.133 0.000 1.069 101 V CA 1.833 64.200 62.300 0.110 0.000 1.082 101 V CB -0.339 31.433 31.823 -0.086 0.000 0.680 101 V HN 0.300 nan 8.190 nan 0.000 0.469 102 D N -0.268 120.173 120.400 0.068 0.000 2.240 102 D HA -0.054 4.586 4.640 0.000 0.000 0.206 102 D C 2.088 178.442 176.300 0.091 0.000 0.963 102 D CA 0.581 54.617 54.000 0.059 0.000 0.863 102 D CB 0.049 40.858 40.800 0.016 0.000 0.973 102 D HN 0.419 nan 8.370 nan 0.000 0.501 103 K N 1.215 121.674 120.400 0.099 0.000 2.217 103 K HA 0.063 4.383 4.320 0.000 0.000 0.202 103 K C 1.008 177.690 176.600 0.136 0.000 1.051 103 K CA 0.200 56.548 56.287 0.101 0.000 0.952 103 K CB 0.132 32.687 32.500 0.091 0.000 0.736 103 K HN -0.038 nan 8.250 nan 0.000 0.453 104 A N 3.190 126.126 122.820 0.194 0.000 2.522 104 A HA -0.008 4.312 4.320 0.000 0.000 0.256 104 A C -0.184 177.572 177.584 0.287 0.000 1.086 104 A CA -0.026 52.166 52.037 0.257 0.000 0.763 104 A CB -0.276 18.941 19.000 0.362 0.000 1.024 104 A HN 0.262 nan 8.150 nan 0.000 0.502 105 K N 4.328 124.822 120.400 0.156 0.000 2.205 105 K HA 0.531 4.851 4.320 0.000 0.000 0.279 105 K C -2.725 173.766 176.600 -0.181 0.000 1.027 105 K CA -1.712 54.594 56.287 0.032 0.000 0.932 105 K CB 0.881 33.385 32.500 0.006 0.000 1.032 105 K HN 0.414 nan 8.250 nan 0.000 0.466 106 P HA -0.023 nan 4.420 nan 0.000 0.269 106 P C 0.316 177.353 177.300 -0.438 0.000 1.209 106 P CA -0.249 62.273 63.100 -0.964 0.000 0.776 106 P CB 0.817 31.891 31.700 -1.043 0.000 0.876 107 L N 1.378 122.355 121.223 -0.410 0.000 2.095 107 L HA 0.031 4.371 4.340 0.000 0.000 0.204 107 L C 0.824 177.749 176.870 0.092 0.000 1.080 107 L CA 1.416 56.194 54.840 -0.104 0.000 0.759 107 L CB -0.438 41.599 42.059 -0.037 0.000 0.914 107 L HN 0.484 nan 8.230 nan 0.000 0.439 108 F N -3.180 116.642 119.950 -0.213 0.000 2.900 108 F HA 0.404 4.931 4.527 0.000 0.000 0.321 108 F C -0.786 174.915 175.800 -0.166 0.000 1.160 108 F CA -1.438 56.466 58.000 -0.159 0.000 0.890 108 F CB 0.871 39.806 39.000 -0.109 0.000 1.334 108 F HN -0.261 nan 8.300 nan 0.000 0.459 109 T N -1.112 113.462 114.554 0.033 0.000 2.977 109 T HA 0.535 4.885 4.350 0.000 0.000 0.346 109 T C -0.864 173.868 174.700 0.054 0.000 1.140 109 T CA -0.451 61.610 62.100 -0.066 0.000 1.040 109 T CB 0.888 69.717 68.868 -0.064 0.000 1.046 109 T HN 0.685 nan 8.240 nan 0.000 0.494 110 E N 2.431 122.674 120.200 0.071 0.000 2.360 110 E HA 0.298 4.648 4.350 0.000 0.000 0.269 110 E C 0.044 176.685 176.600 0.069 0.000 1.022 110 E CA 0.056 56.526 56.400 0.117 0.000 0.887 110 E CB 0.659 30.448 29.700 0.150 0.000 0.990 110 E HN 0.620 nan 8.360 nan 0.000 0.426 111 T N 4.935 119.529 114.554 0.068 0.000 2.761 111 T HA 0.019 4.369 4.350 0.000 0.000 0.287 111 T C -0.073 174.668 174.700 0.069 0.000 0.931 111 T CA -0.131 61.998 62.100 0.049 0.000 1.164 111 T CB -0.252 68.642 68.868 0.045 0.000 0.876 111 T HN 0.360 nan 8.240 nan 0.000 0.534 112 Q N 4.862 124.685 119.800 0.038 0.000 2.243 112 Q HA 0.156 4.497 4.340 0.000 0.000 0.252 112 Q C 1.597 177.558 176.000 -0.064 0.000 0.909 112 Q CA -1.178 54.667 55.803 0.070 0.000 0.922 112 Q CB 0.886 29.657 28.738 0.055 0.000 1.215 112 Q HN 0.851 nan 8.270 nan 0.000 0.427 113 W N 4.524 125.869 121.300 0.075 0.000 2.159 113 W HA -0.381 4.279 4.660 -0.000 0.000 0.334 113 W C 0.362 176.915 176.519 0.056 0.000 1.387 113 W CA 2.335 59.719 57.345 0.065 0.000 1.454 113 W CB -1.241 28.264 29.460 0.075 0.000 1.080 113 W HN 0.882 nan 8.180 nan 0.000 0.498 114 D N -0.423 119.499 120.400 -0.797 0.000 2.363 114 D HA 0.217 4.857 4.640 0.000 0.000 0.226 114 D C 1.951 178.082 176.300 -0.281 0.000 1.020 114 D CA 1.512 55.141 54.000 -0.620 0.000 0.892 114 D CB -0.498 39.645 40.800 -1.095 0.000 0.900 114 D HN 0.473 nan 8.370 nan 0.000 0.531 115 G N -0.351 108.327 108.800 -0.203 0.000 2.316 115 G HA2 -0.228 3.733 3.960 0.000 0.000 0.203 115 G HA3 -0.228 3.733 3.960 0.000 0.000 0.203 115 G C 0.344 175.182 174.900 -0.104 0.000 0.999 115 G CA 0.069 45.106 45.100 -0.104 0.000 0.649 115 G HN 0.403 nan 8.290 nan 0.000 0.489 116 S N 1.761 117.367 115.700 -0.158 0.000 2.568 116 S HA 0.465 4.935 4.470 0.000 0.000 0.282 116 S C -0.065 174.501 174.600 -0.058 0.000 1.338 116 S CA -0.119 58.020 58.200 -0.102 0.000 1.045 116 S CB 1.383 64.511 63.200 -0.120 0.000 0.873 116 S HN 0.357 nan 8.310 nan 0.000 0.516 117 E N 1.466 121.650 120.200 -0.025 0.000 2.200 117 E HA 0.233 4.583 4.350 0.000 0.000 0.283 117 E C -0.751 175.850 176.600 0.001 0.000 1.015 117 E CA -0.670 55.725 56.400 -0.008 0.000 0.819 117 E CB 1.343 31.039 29.700 -0.007 0.000 1.081 117 E HN 0.393 nan 8.360 nan 0.000 0.397 118 L N 6.539 127.766 121.223 0.007 0.000 2.270 118 L HA 0.308 4.648 4.340 0.000 0.000 0.286 118 L C -2.391 174.448 176.870 -0.052 0.000 1.059 118 L CA -2.007 52.844 54.840 0.019 0.000 0.839 118 L CB 0.597 42.686 42.059 0.050 0.000 1.221 118 L HN 0.158 nan 8.230 nan 0.000 0.431 119 P HA 0.080 nan 4.420 nan 0.000 0.269 119 P C -0.868 176.237 177.300 -0.324 0.000 1.209 119 P CA -0.035 62.930 63.100 -0.225 0.000 0.776 119 P CB 0.993 32.603 31.700 -0.150 0.000 0.876 120 I N 3.216 123.416 120.570 -0.617 0.000 2.474 120 I HA 0.379 4.549 4.170 0.000 0.000 0.294 120 I C 0.023 175.721 176.117 -0.699 0.000 1.005 120 I CA -0.930 60.001 61.300 -0.616 0.000 1.113 120 I CB 0.756 38.185 38.000 -0.952 0.000 1.289 120 I HN 0.342 nan 8.210 nan 0.000 0.436 121 Y N 1.919 121.846 120.300 -0.622 0.000 2.576 121 Y HA 0.330 4.880 4.550 0.000 0.000 0.346 121 Y C 0.111 175.850 175.900 -0.268 0.000 1.018 121 Y CA -1.235 56.519 58.100 -0.578 0.000 1.050 121 Y CB 1.127 38.874 38.460 -1.189 0.000 1.280 121 Y HN 0.458 nan 8.280 nan 0.000 0.474 122 D N 0.917 121.368 120.400 0.084 0.000 2.348 122 D HA 0.297 4.937 4.640 0.000 0.000 0.253 122 D C 0.457 176.943 176.300 0.310 0.000 1.161 122 D CA 0.077 54.183 54.000 0.176 0.000 0.876 122 D CB 1.553 42.455 40.800 0.169 0.000 1.160 122 D HN 0.681 nan 8.370 nan 0.000 0.459 123 A N 5.067 128.070 122.820 0.304 0.000 2.252 123 A HA -0.058 4.262 4.320 0.000 0.000 0.207 123 A C 1.913 179.631 177.584 0.223 0.000 1.194 123 A CA 0.144 52.386 52.037 0.341 0.000 0.809 123 A CB -0.435 18.690 19.000 0.208 0.000 0.814 123 A HN 0.551 nan 8.150 nan 0.000 0.482 124 K N 0.621 121.159 120.400 0.230 0.000 2.209 124 K HA -0.105 4.215 4.320 0.000 0.000 0.204 124 K C -0.969 175.754 176.600 0.206 0.000 1.048 124 K CA 1.309 57.733 56.287 0.227 0.000 0.940 124 K CB -0.805 31.853 32.500 0.264 0.000 0.729 124 K HN 0.391 nan 8.250 nan 0.000 0.451 125 P HA -0.192 nan 4.420 nan 0.000 0.212 125 P C 1.590 178.926 177.300 0.060 0.000 1.178 125 P CA 1.142 64.325 63.100 0.139 0.000 0.915 125 P CB -0.091 31.712 31.700 0.172 0.000 0.788 126 L N -0.371 120.859 121.223 0.013 0.000 2.042 126 L HA -0.186 4.155 4.340 0.000 0.000 0.210 126 L C 2.939 179.777 176.870 -0.054 0.000 1.076 126 L CA 1.855 56.656 54.840 -0.065 0.000 0.749 126 L CB -1.810 40.185 42.059 -0.106 0.000 0.893 126 L HN 0.003 nan 8.230 nan 0.000 0.432 127 Q N -0.880 118.898 119.800 -0.037 0.000 2.050 127 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 127 Q C 1.935 177.943 176.000 0.012 0.000 0.980 127 Q CA 1.675 57.413 55.803 -0.108 0.000 0.840 127 Q CB -0.234 28.349 28.738 -0.258 0.000 0.898 127 Q HN 0.432 nan 8.270 nan 0.000 0.424 128 D N 0.176 120.658 120.400 0.137 0.000 2.149 128 D HA -0.149 4.491 4.640 0.000 0.000 0.198 128 D C 1.721 178.073 176.300 0.086 0.000 0.990 128 D CA 1.305 55.407 54.000 0.170 0.000 0.839 128 D CB -0.191 40.705 40.800 0.159 0.000 0.948 128 D HN 0.298 nan 8.370 nan 0.000 0.460 129 A N 0.381 123.218 122.820 0.028 0.000 1.902 129 A HA -0.149 4.171 4.320 0.000 0.000 0.217 129 A C 2.140 179.692 177.584 -0.053 0.000 1.181 129 A CA 1.025 53.053 52.037 -0.014 0.000 0.623 129 A CB -0.720 18.237 19.000 -0.072 0.000 0.818 129 A HN 0.275 nan 8.150 nan 0.000 0.443 130 L N -0.024 121.128 121.223 -0.118 0.000 2.083 130 L HA -0.105 4.235 4.340 0.000 0.000 0.209 130 L C 2.370 179.145 176.870 -0.158 0.000 1.083 130 L CA 1.788 56.481 54.840 -0.245 0.000 0.752 130 L CB -0.457 41.402 42.059 -0.333 0.000 0.899 130 L HN 0.160 nan 8.230 nan 0.000 0.433 131 V N -0.330 119.573 119.914 -0.019 0.000 2.343 131 V HA -0.230 3.890 4.120 0.000 0.000 0.247 131 V C 2.628 178.783 176.094 0.101 0.000 1.051 131 V CA 1.664 64.005 62.300 0.067 0.000 1.036 131 V CB -0.691 31.210 31.823 0.129 0.000 0.654 131 V HN 0.446 nan 8.190 nan 0.000 0.451 132 E N -0.473 119.801 120.200 0.123 0.000 2.038 132 E HA -0.262 4.088 4.350 0.000 0.000 0.195 132 E C 2.103 178.891 176.600 0.314 0.000 1.000 132 E CA 1.945 58.474 56.400 0.214 0.000 0.803 132 E CB -0.452 29.401 29.700 0.255 0.000 0.750 132 E HN 0.723 nan 8.360 nan 0.000 0.448 133 Y N 0.243 120.593 120.300 0.084 0.000 2.163 133 Y HA -0.133 4.417 4.550 0.000 0.000 0.288 133 Y C 2.216 178.341 175.900 0.376 0.000 1.136 133 Y CA 1.479 59.669 58.100 0.150 0.000 1.147 133 Y CB -0.503 37.906 38.460 -0.084 0.000 0.987 133 Y HN -0.007 nan 8.280 nan 0.000 0.509 134 F N -0.366 119.651 119.950 0.112 0.000 2.293 134 F HA 0.167 4.694 4.527 0.000 0.000 0.297 134 F C 1.641 177.422 175.800 -0.032 0.000 1.089 134 F CA 0.193 58.212 58.000 0.032 0.000 1.377 134 F CB -0.386 38.673 39.000 0.098 0.000 1.051 134 F HN 0.249 nan 8.300 nan 0.000 0.511 135 G N 0.812 109.706 108.800 0.157 0.000 2.698 135 G HA2 -0.161 3.800 3.960 0.000 0.000 0.225 135 G HA3 -0.161 3.800 3.960 0.000 0.000 0.225 135 G C -0.483 174.434 174.900 0.029 0.000 1.345 135 G CA -0.475 44.633 45.100 0.013 0.000 0.871 135 G HN 0.361 nan 8.290 nan 0.000 0.540 136 T N -2.902 111.630 114.554 -0.036 0.000 2.942 136 T HA 0.705 5.055 4.350 0.000 0.000 0.289 136 T C 0.973 175.615 174.700 -0.096 0.000 1.044 136 T CA 0.477 62.554 62.100 -0.037 0.000 1.023 136 T CB 2.190 71.043 68.868 -0.026 0.000 1.123 136 T HN 0.721 nan 8.240 nan 0.000 0.512 137 E N -0.029 120.115 120.200 -0.093 0.000 2.273 137 E HA -0.187 4.163 4.350 0.000 0.000 0.198 137 E C 1.286 177.811 176.600 -0.125 0.000 1.002 137 E CA 1.407 57.729 56.400 -0.130 0.000 0.828 137 E CB 0.107 29.754 29.700 -0.088 0.000 0.747 137 E HN 0.574 nan 8.360 nan 0.000 0.491 138 Q N -0.544 119.200 119.800 -0.093 0.000 2.317 138 Q HA 0.057 4.397 4.340 0.000 0.000 0.220 138 Q C -0.122 175.828 176.000 -0.083 0.000 0.873 138 Q CA 0.252 56.008 55.803 -0.080 0.000 0.936 138 Q CB 0.826 29.530 28.738 -0.056 0.000 1.105 138 Q HN 0.032 nan 8.270 nan 0.000 0.520 139 D N 0.577 120.918 120.400 -0.098 0.000 2.621 139 D HA 0.153 4.793 4.640 0.000 0.000 0.274 139 D C -0.841 175.373 176.300 -0.144 0.000 1.215 139 D CA -0.195 53.741 54.000 -0.107 0.000 0.810 139 D CB 0.351 41.096 40.800 -0.092 0.000 1.248 139 D HN -0.128 nan 8.370 nan 0.000 0.517 140 R N 1.645 122.046 120.500 -0.164 0.000 2.347 140 R HA 0.448 4.788 4.340 0.000 0.000 0.304 140 R C 1.040 177.263 176.300 -0.129 0.000 1.072 140 R CA 0.098 56.077 56.100 -0.201 0.000 0.980 140 R CB 1.669 31.730 30.300 -0.399 0.000 0.986 140 R HN 0.225 nan 8.270 nan 0.000 0.448 141 R N 0.803 121.221 120.500 -0.137 0.000 2.051 141 R HA 0.233 4.573 4.340 0.000 0.000 0.121 141 R C 0.243 176.344 176.300 -0.331 0.000 1.832 141 R CA -0.651 55.233 56.100 -0.360 0.000 1.595 141 R CB 0.145 30.115 30.300 -0.550 0.000 1.315 141 R HN 0.524 nan 8.270 nan 0.000 0.472 142 H N 1.938 120.989 119.070 -0.031 0.000 2.638 142 H HA 0.093 4.649 4.556 0.000 0.000 0.232 142 H C -0.767 174.444 175.328 -0.196 0.000 1.756 142 H CA -0.307 55.635 56.048 -0.176 0.000 1.234 142 H CB -1.078 28.367 29.762 -0.528 0.000 1.616 142 H HN 0.293 nan 8.280 nan 0.000 0.510 143 Y N 0.209 120.365 120.300 -0.240 0.000 2.326 143 Y HA 0.402 4.952 4.550 0.000 0.000 0.333 143 Y C -2.273 173.386 175.900 -0.401 0.000 1.240 143 Y CA -3.621 54.203 58.100 -0.460 0.000 1.365 143 Y CB -0.332 37.966 38.460 -0.270 0.000 1.289 143 Y HN 0.048 nan 8.280 nan 0.000 0.548 144 P HA 0.111 nan 4.420 nan 0.000 0.268 144 P C -0.553 176.593 177.300 -0.256 0.000 1.204 144 P CA 0.054 62.966 63.100 -0.313 0.000 0.768 144 P CB 0.631 32.181 31.700 -0.251 0.000 0.842 145 A N 6.612 129.287 122.820 -0.242 0.000 2.580 145 A HA 0.136 4.456 4.320 0.000 0.000 0.244 145 A C -1.573 175.964 177.584 -0.079 0.000 1.045 145 A CA -0.817 51.103 52.037 -0.195 0.000 0.761 145 A CB -1.315 17.617 19.000 -0.113 0.000 0.962 145 A HN 0.444 nan 8.150 nan 0.000 0.512 146 P HA 0.079 nan 4.420 nan 0.000 0.255 146 P C 0.911 178.215 177.300 0.007 0.000 1.173 146 P CA 1.665 64.778 63.100 0.021 0.000 0.780 146 P CB 0.115 31.847 31.700 0.054 0.000 0.758 147 G N 2.344 111.139 108.800 -0.009 0.000 2.176 147 G HA2 -0.228 3.732 3.960 0.000 0.000 0.232 147 G HA3 -0.228 3.732 3.960 0.000 0.000 0.232 147 G C 0.340 175.253 174.900 0.023 0.000 0.986 147 G CA 0.164 45.262 45.100 -0.004 0.000 0.643 147 G HN 0.784 nan 8.290 nan 0.000 0.522 148 S N -0.430 115.281 115.700 0.018 0.000 2.608 148 S HA 0.703 5.173 4.470 0.000 0.000 0.261 148 S C -0.213 174.419 174.600 0.053 0.000 1.314 148 S CA -0.308 57.958 58.200 0.110 0.000 0.992 148 S CB 1.041 64.273 63.200 0.054 0.000 0.935 148 S HN 0.473 nan 8.310 nan 0.000 0.564 149 F N 0.866 120.819 119.950 0.004 0.000 2.347 149 F HA 0.492 5.020 4.527 0.000 0.000 0.366 149 F C -0.265 175.549 175.800 0.024 0.000 1.107 149 F CA -1.140 56.868 58.000 0.012 0.000 1.058 149 F CB 1.085 40.091 39.000 0.011 0.000 1.236 149 F HN 0.332 nan 8.300 nan 0.000 0.456 150 I N 4.658 125.287 120.570 0.098 0.000 2.362 150 I HA 0.263 4.433 4.170 0.000 0.000 0.289 150 I C -0.244 175.943 176.117 0.117 0.000 0.994 150 I CA -0.903 60.462 61.300 0.108 0.000 1.158 150 I CB 1.391 39.429 38.000 0.064 0.000 1.315 150 I HN 0.152 nan 8.210 nan 0.000 0.451 151 V N 6.769 126.775 119.914 0.153 0.000 2.498 151 V HA 0.368 4.488 4.120 0.000 0.000 0.279 151 V C -0.287 175.933 176.094 0.210 0.000 1.048 151 V CA 0.173 62.556 62.300 0.138 0.000 0.967 151 V CB 1.141 33.020 31.823 0.093 0.000 0.988 151 V HN 0.938 nan 8.190 nan 0.000 0.473 152 C N 5.280 124.665 119.300 0.142 0.000 2.712 152 C HA 0.808 5.269 4.460 0.000 0.000 0.308 152 C C 0.424 175.462 174.990 0.080 0.000 1.201 152 C CA -0.905 58.184 59.018 0.119 0.000 1.554 152 C CB 1.350 29.105 27.740 0.025 0.000 2.117 152 C HN 1.025 nan 8.230 nan 0.000 0.480 153 A N 4.071 126.911 122.820 0.033 0.000 2.279 153 A HA 0.678 4.998 4.320 0.000 0.000 0.306 153 A C -0.188 177.316 177.584 -0.134 0.000 1.300 153 A CA -0.161 51.841 52.037 -0.058 0.000 0.925 153 A CB -0.033 18.866 19.000 -0.167 0.000 1.152 153 A HN 0.958 nan 8.150 nan 0.000 0.544 154 N N 2.220 120.865 118.700 -0.092 0.000 2.308 154 N HA 0.490 5.230 4.740 0.000 0.000 0.283 154 N C -1.533 173.927 175.510 -0.083 0.000 1.105 154 N CA -0.676 52.314 53.050 -0.098 0.000 0.840 154 N CB 1.714 40.157 38.487 -0.074 0.000 1.633 154 N HN 0.448 nan 8.380 nan 0.000 0.476 155 K N 0.094 120.436 120.400 -0.095 0.000 2.482 155 K HA 0.810 5.130 4.320 0.000 0.000 0.257 155 K C -0.905 175.637 176.600 -0.096 0.000 0.969 155 K CA -1.017 55.215 56.287 -0.091 0.000 0.842 155 K CB 2.673 35.111 32.500 -0.104 0.000 1.359 155 K HN 0.792 nan 8.250 nan 0.000 0.441 156 G N 0.172 108.916 108.800 -0.093 0.000 2.655 156 G HA2 0.448 4.408 3.960 0.000 0.000 0.296 156 G HA3 0.448 4.408 3.960 0.000 0.000 0.296 156 G C -2.162 172.686 174.900 -0.087 0.000 1.485 156 G CA -0.434 44.612 45.100 -0.089 0.000 0.869 156 G HN 0.331 nan 8.290 nan 0.000 0.540 157 V N 0.661 120.520 119.914 -0.092 0.000 2.735 157 V HA 0.888 5.008 4.120 0.000 0.000 0.310 157 V C -0.503 175.566 176.094 -0.042 0.000 1.061 157 V CA -0.386 61.866 62.300 -0.079 0.000 0.913 157 V CB 2.395 34.137 31.823 -0.136 0.000 1.005 157 V HN 0.963 nan 8.190 nan 0.000 0.428 158 T N 5.452 119.992 114.554 -0.025 0.000 2.824 158 T HA 0.886 5.236 4.350 0.000 0.000 0.282 158 T C -0.471 174.230 174.700 0.003 0.000 0.993 158 T CA -0.107 61.989 62.100 -0.007 0.000 0.967 158 T CB 1.512 70.374 68.868 -0.010 0.000 0.960 158 T HN 1.221 nan 8.240 nan 0.000 0.441 159 A N 2.459 125.289 122.820 0.016 0.000 2.572 159 A HA 0.800 5.120 4.320 0.000 0.000 0.295 159 A C -0.969 176.622 177.584 0.012 0.000 1.072 159 A CA -0.887 51.162 52.037 0.020 0.000 0.691 159 A CB 1.708 20.735 19.000 0.046 0.000 1.291 159 A HN 0.806 nan 8.150 nan 0.000 0.404 160 E N 0.266 120.462 120.200 -0.006 0.000 2.235 160 E HA 0.658 5.008 4.350 0.000 0.000 0.265 160 E C -0.544 176.018 176.600 -0.063 0.000 0.940 160 E CA -0.774 55.611 56.400 -0.026 0.000 0.819 160 E CB 1.437 31.121 29.700 -0.027 0.000 1.206 160 E HN 0.589 nan 8.360 nan 0.000 0.409 161 R N 3.965 124.413 120.500 -0.088 0.000 2.409 161 R HA 0.416 4.756 4.340 0.000 0.000 0.313 161 R C -2.484 173.735 176.300 -0.134 0.000 0.953 161 R CA -1.956 54.036 56.100 -0.179 0.000 0.849 161 R CB 1.309 31.485 30.300 -0.205 0.000 1.171 161 R HN 0.367 nan 8.270 nan 0.000 0.458 162 P HA 0.085 nan 4.420 nan 0.000 0.274 162 P C -1.118 176.140 177.300 -0.070 0.000 1.256 162 P CA -0.399 62.652 63.100 -0.081 0.000 0.795 162 P CB 0.824 32.481 31.700 -0.071 0.000 1.038 163 K N 1.581 121.956 120.400 -0.041 0.000 2.228 163 K HA 0.055 4.376 4.320 0.000 0.000 0.284 163 K C 0.367 176.955 176.600 -0.020 0.000 1.088 163 K CA 0.337 56.609 56.287 -0.026 0.000 0.941 163 K CB -0.977 31.514 32.500 -0.015 0.000 1.158 163 K HN 0.405 nan 8.250 nan 0.000 0.438 164 N N 1.065 119.752 118.700 -0.021 0.000 2.758 164 N HA -0.275 4.465 4.740 0.000 0.000 0.245 164 N C -0.068 175.446 175.510 0.006 0.000 1.059 164 N CA 1.311 54.362 53.050 0.001 0.000 0.900 164 N CB -0.655 37.841 38.487 0.016 0.000 1.145 164 N HN 0.680 nan 8.380 nan 0.000 0.590 165 D N -1.058 119.333 120.400 -0.014 0.000 2.370 165 D HA 0.299 4.939 4.640 0.000 0.000 0.235 165 D C 0.905 177.217 176.300 0.021 0.000 1.228 165 D CA 0.943 54.940 54.000 -0.004 0.000 0.884 165 D CB 0.594 41.382 40.800 -0.021 0.000 1.201 165 D HN 0.266 nan 8.370 nan 0.000 0.456 166 A N 1.812 124.653 122.820 0.034 0.000 2.080 166 A HA 0.093 4.413 4.320 0.000 0.000 0.211 166 A C 0.711 178.333 177.584 0.063 0.000 1.708 166 A CA -0.038 52.040 52.037 0.068 0.000 0.825 166 A CB 0.086 19.116 19.000 0.051 0.000 1.261 166 A HN 0.631 nan 8.150 nan 0.000 0.573 167 D N 2.190 122.610 120.400 0.032 0.000 2.688 167 D HA 0.298 4.938 4.640 0.000 0.000 0.228 167 D C -0.256 176.053 176.300 0.015 0.000 1.116 167 D CA 0.186 54.200 54.000 0.024 0.000 1.023 167 D CB -0.071 40.735 40.800 0.011 0.000 1.100 167 D HN 0.419 nan 8.370 nan 0.000 0.487 168 M N 0.035 119.646 119.600 0.017 0.000 2.240 168 M HA 0.051 4.531 4.480 0.000 0.000 0.317 168 M C 0.806 177.101 176.300 -0.008 0.000 1.087 168 M CA 0.083 55.377 55.300 -0.009 0.000 1.176 168 M CB 0.393 32.967 32.600 -0.044 0.000 1.439 168 M HN -0.171 nan 8.290 nan 0.000 0.452 169 K N 1.622 122.013 120.400 -0.015 0.000 2.542 169 K HA -0.035 4.286 4.320 0.000 0.000 0.276 169 K C -1.670 174.926 176.600 -0.006 0.000 0.963 169 K CA -0.565 55.716 56.287 -0.010 0.000 0.975 169 K CB -0.335 32.157 32.500 -0.013 0.000 0.901 169 K HN 0.375 nan 8.250 nan 0.000 0.506 170 P HA -0.101 nan 4.420 nan 0.000 0.229 170 P C 0.183 177.486 177.300 0.005 0.000 1.150 170 P CA 0.936 64.037 63.100 0.002 0.000 0.765 170 P CB 0.302 32.003 31.700 0.002 0.000 0.783 171 G N -0.950 107.851 108.800 0.002 0.000 4.828 171 G HA2 0.257 4.217 3.960 0.000 0.000 0.294 171 G HA3 0.257 4.217 3.960 0.000 0.000 0.294 171 G C -0.328 174.574 174.900 0.003 0.000 1.288 171 G CA -0.108 44.996 45.100 0.006 0.000 0.987 171 G HN 0.140 nan 8.290 nan 0.000 0.587 172 Q N -0.900 118.901 119.800 0.001 0.000 2.501 172 Q HA 0.759 5.099 4.340 0.000 0.000 0.288 172 Q C -0.337 175.664 176.000 0.003 0.000 1.051 172 Q CA -0.894 54.900 55.803 -0.015 0.000 0.788 172 Q CB 2.916 31.625 28.738 -0.047 0.000 1.469 172 Q HN 0.408 nan 8.270 nan 0.000 0.416 173 G N -0.641 108.152 108.800 -0.012 0.000 2.489 173 G HA2 0.293 4.253 3.960 0.000 0.000 0.305 173 G HA3 0.293 4.253 3.960 0.000 0.000 0.305 173 G C -1.397 173.506 174.900 0.004 0.000 1.311 173 G CA -0.395 44.745 45.100 0.068 0.000 0.813 173 G HN 0.612 nan 8.290 nan 0.000 0.480 174 Y N -0.118 120.230 120.300 0.081 0.000 2.507 174 Y HA 0.452 5.002 4.550 0.000 0.000 0.263 174 Y C 1.660 177.684 175.900 0.207 0.000 1.093 174 Y CA 0.683 58.853 58.100 0.118 0.000 1.285 174 Y CB 1.273 39.787 38.460 0.090 0.000 1.115 174 Y HN 0.752 nan 8.280 nan 0.000 0.533 175 G N -0.668 108.395 108.800 0.438 0.000 2.708 175 G HA2 0.567 4.528 3.960 0.000 0.000 0.289 175 G HA3 0.567 4.528 3.960 0.000 0.000 0.289 175 G C -2.049 173.107 174.900 0.425 0.000 1.416 175 G CA -0.536 44.825 45.100 0.435 0.000 0.829 175 G HN -0.197 nan 8.290 nan 0.000 0.480 176 V N 0.684 120.837 119.914 0.399 0.000 3.012 176 V HA 0.915 5.035 4.120 0.000 0.000 0.307 176 V C -1.621 174.736 176.094 0.439 0.000 1.166 176 V CA -0.621 61.890 62.300 0.353 0.000 0.974 176 V CB 2.161 34.099 31.823 0.192 0.000 1.040 176 V HN 1.006 nan 8.190 nan 0.000 0.428 177 W N 3.413 124.835 121.300 0.204 0.000 3.118 177 W HA 0.858 5.518 4.660 0.000 0.000 0.328 177 W C -1.221 175.396 176.519 0.162 0.000 1.239 177 W CA -0.604 56.867 57.345 0.210 0.000 1.176 177 W CB 1.036 30.621 29.460 0.208 0.000 1.433 177 W HN 0.733 nan 8.180 nan 0.000 0.562 178 S N 0.833 116.694 115.700 0.268 0.000 2.588 178 S HA 0.939 5.409 4.470 0.000 0.000 0.275 178 S C -1.067 173.603 174.600 0.115 0.000 1.130 178 S CA -0.642 57.571 58.200 0.022 0.000 0.855 178 S CB 2.061 65.231 63.200 -0.051 0.000 1.116 178 S HN 1.425 nan 8.310 nan 0.000 0.472 179 A N 0.830 123.604 122.820 -0.076 0.000 2.594 179 A HA 0.885 5.206 4.320 0.000 0.000 0.295 179 A C -1.468 175.938 177.584 -0.297 0.000 1.071 179 A CA -0.725 51.092 52.037 -0.367 0.000 0.685 179 A CB 1.284 19.903 19.000 -0.635 0.000 1.285 179 A HN 1.139 nan 8.150 nan 0.000 0.405 180 I N 0.054 120.415 120.570 -0.348 0.000 2.827 180 I HA 0.737 4.907 4.170 0.000 0.000 0.298 180 I C -0.782 175.235 176.117 -0.166 0.000 1.235 180 I CA -0.692 60.492 61.300 -0.194 0.000 1.021 180 I CB 2.189 40.102 38.000 -0.145 0.000 1.259 180 I HN 1.102 nan 8.210 nan 0.000 0.427 181 A N 6.634 129.405 122.820 -0.082 0.000 2.408 181 A HA 0.705 5.026 4.320 0.000 0.000 0.295 181 A C -1.733 175.772 177.584 -0.133 0.000 1.040 181 A CA -0.375 51.604 52.037 -0.096 0.000 0.707 181 A CB 1.450 20.373 19.000 -0.127 0.000 1.235 181 A HN 0.537 nan 8.150 nan 0.000 0.418 182 I N 1.758 122.182 120.570 -0.243 0.000 2.404 182 I HA 0.677 4.847 4.170 0.000 0.000 0.293 182 I C -0.481 175.213 176.117 -0.704 0.000 0.992 182 I CA -0.194 60.713 61.300 -0.654 0.000 1.149 182 I CB 1.987 39.476 38.000 -0.852 0.000 1.315 182 I HN 0.416 nan 8.210 nan 0.000 0.446 183 S N 7.344 122.549 115.700 -0.826 0.000 2.552 183 S HA 0.547 5.017 4.470 0.000 0.000 0.314 183 S C -0.790 173.457 174.600 -0.589 0.000 1.099 183 S CA -0.345 57.422 58.200 -0.723 0.000 1.070 183 S CB 0.463 63.069 63.200 -0.990 0.000 0.998 183 S HN 0.354 nan 8.310 nan 0.000 0.474 184 F N 2.544 122.482 119.950 -0.019 0.000 2.445 184 F HA 0.482 5.009 4.527 0.000 0.000 0.359 184 F C 1.033 177.020 175.800 0.311 0.000 1.101 184 F CA -0.756 57.275 58.000 0.051 0.000 1.177 184 F CB 0.330 39.264 39.000 -0.111 0.000 1.110 184 F HN 0.659 nan 8.300 nan 0.000 0.522 185 A N 3.880 126.971 122.820 0.451 0.000 2.445 185 A HA 0.209 4.529 4.320 0.000 0.000 0.242 185 A C 1.485 179.176 177.584 0.179 0.000 1.075 185 A CA -0.445 51.744 52.037 0.254 0.000 0.777 185 A CB 0.425 19.491 19.000 0.111 0.000 1.013 185 A HN 0.871 nan 8.150 nan 0.000 0.493 186 K N 0.300 120.750 120.400 0.083 0.000 2.002 186 K HA -0.109 4.211 4.320 0.000 0.000 0.209 186 K C 0.033 176.667 176.600 0.056 0.000 1.048 186 K CA 1.940 58.270 56.287 0.072 0.000 0.930 186 K CB 0.089 32.599 32.500 0.017 0.000 0.714 186 K HN 0.760 nan 8.250 nan 0.000 0.438 187 D N -0.663 119.755 120.400 0.030 0.000 2.462 187 D HA 0.204 4.844 4.640 0.000 0.000 0.249 187 D C -2.354 173.966 176.300 0.035 0.000 1.117 187 D CA -2.467 51.550 54.000 0.028 0.000 0.900 187 D CB 1.270 42.078 40.800 0.013 0.000 1.039 187 D HN -0.055 nan 8.370 nan 0.000 0.516 188 P HA 0.006 nan 4.420 nan 0.000 0.247 188 P C 0.984 178.308 177.300 0.040 0.000 1.225 188 P CA 0.617 63.755 63.100 0.063 0.000 0.768 188 P CB 0.099 31.852 31.700 0.088 0.000 1.020 189 T N -4.946 109.623 114.554 0.026 0.000 3.037 189 T HA 0.174 4.524 4.350 0.000 0.000 0.251 189 T C 1.595 176.299 174.700 0.008 0.000 1.079 189 T CA 0.497 62.607 62.100 0.016 0.000 1.067 189 T CB -0.030 68.846 68.868 0.013 0.000 0.948 189 T HN 0.031 nan 8.240 nan 0.000 0.496 190 K N 0.007 120.410 120.400 0.006 0.000 2.443 190 K HA 0.204 4.524 4.320 0.000 0.000 0.200 190 K C -0.476 176.115 176.600 -0.014 0.000 1.278 190 K CA 0.093 56.379 56.287 -0.003 0.000 0.925 190 K CB 0.833 33.334 32.500 0.002 0.000 1.225 190 K HN 0.228 nan 8.250 nan 0.000 0.514 191 D N -0.112 120.280 120.400 -0.013 0.000 2.419 191 D HA 0.144 4.785 4.640 0.000 0.000 0.234 191 D C -1.034 175.263 176.300 -0.005 0.000 1.014 191 D CA -0.226 53.753 54.000 -0.034 0.000 0.919 191 D CB 2.194 42.956 40.800 -0.063 0.000 1.366 191 D HN -0.083 nan 8.370 nan 0.000 0.490 192 S N -0.398 115.297 115.700 -0.007 0.000 2.687 192 S HA 0.501 4.971 4.470 0.000 0.000 0.283 192 S C -0.230 174.515 174.600 0.242 0.000 1.170 192 S CA -0.454 57.797 58.200 0.086 0.000 1.008 192 S CB 0.809 64.014 63.200 0.008 0.000 1.026 192 S HN 0.304 nan 8.310 nan 0.000 0.541 193 S N 2.349 118.212 115.700 0.271 0.000 2.616 193 S HA 0.524 4.994 4.470 0.000 0.000 0.277 193 S C -0.363 174.381 174.600 0.240 0.000 1.234 193 S CA -0.596 57.755 58.200 0.253 0.000 1.028 193 S CB 1.052 64.288 63.200 0.060 0.000 0.988 193 S HN 0.755 nan 8.310 nan 0.000 0.522 194 M N 2.421 122.042 119.600 0.035 0.000 2.602 194 M HA 0.609 5.089 4.480 0.000 0.000 0.312 194 M C -2.055 173.972 176.300 -0.455 0.000 1.181 194 M CA -0.624 54.582 55.300 -0.157 0.000 0.910 194 M CB 1.149 33.754 32.600 0.008 0.000 1.723 194 M HN 0.558 nan 8.290 nan 0.000 0.459 195 F N 2.205 121.961 119.950 -0.325 0.000 2.469 195 F HA 0.652 5.179 4.527 0.000 0.000 0.332 195 F C -0.504 175.130 175.800 -0.276 0.000 1.103 195 F CA -0.564 57.270 58.000 -0.278 0.000 0.979 195 F CB 2.050 40.922 39.000 -0.212 0.000 1.137 195 F HN 0.176 nan 8.300 nan 0.000 0.463 196 V N 2.845 122.749 119.914 -0.016 0.000 2.540 196 V HA 0.473 4.594 4.120 0.000 0.000 0.302 196 V C -0.702 175.360 176.094 -0.054 0.000 1.035 196 V CA -0.775 61.487 62.300 -0.062 0.000 0.873 196 V CB 1.908 33.682 31.823 -0.083 0.000 0.992 196 V HN 0.719 nan 8.190 nan 0.000 0.428 197 E N 2.667 122.826 120.200 -0.069 0.000 2.293 197 E HA 0.647 4.998 4.350 0.000 0.000 0.270 197 E C -1.574 174.981 176.600 -0.076 0.000 0.879 197 E CA -0.677 55.666 56.400 -0.095 0.000 0.756 197 E CB 2.847 32.475 29.700 -0.120 0.000 1.208 197 E HN 0.691 nan 8.360 nan 0.000 0.428 198 D N 0.323 120.673 120.400 -0.083 0.000 2.615 198 D HA 0.766 5.406 4.640 0.000 0.000 0.267 198 D C -1.899 174.269 176.300 -0.220 0.000 1.236 198 D CA -0.396 53.556 54.000 -0.080 0.000 0.839 198 D CB 2.132 42.965 40.800 0.054 0.000 1.380 198 D HN 0.525 nan 8.370 nan 0.000 0.433 199 A N -0.216 122.339 122.820 -0.443 0.000 2.597 199 A HA 0.808 5.128 4.320 0.000 0.000 0.292 199 A C -0.693 176.313 177.584 -0.964 0.000 1.057 199 A CA 0.031 51.562 52.037 -0.843 0.000 0.674 199 A CB 1.388 20.120 19.000 -0.445 0.000 1.278 199 A HN 0.882 nan 8.150 nan 0.000 0.416 200 G N -0.950 107.007 108.800 -1.405 0.000 2.550 200 G HA2 0.664 4.624 3.960 0.000 0.000 0.293 200 G HA3 0.664 4.624 3.960 0.000 0.000 0.293 200 G C -1.448 173.233 174.900 -0.364 0.000 1.402 200 G CA 0.042 44.773 45.100 -0.615 0.000 0.784 200 G HN 1.353 nan 8.290 nan 0.000 0.482 201 V N 0.004 120.005 119.914 0.145 0.000 2.966 201 V HA 0.717 4.837 4.120 0.000 0.000 0.317 201 V C -0.700 175.751 176.094 0.594 0.000 1.070 201 V CA -0.690 61.785 62.300 0.293 0.000 1.008 201 V CB 2.158 34.084 31.823 0.172 0.000 1.070 201 V HN 0.726 nan 8.190 nan 0.000 0.457 202 W N 1.493 122.972 121.300 0.298 0.000 2.683 202 W HA 0.411 5.071 4.660 0.000 0.000 0.329 202 W C 0.318 176.943 176.519 0.177 0.000 1.037 202 W CA -0.689 56.791 57.345 0.225 0.000 1.232 202 W CB 2.319 31.913 29.460 0.224 0.000 1.390 202 W HN 0.714 nan 8.180 nan 0.000 0.465 203 E N 1.804 121.765 120.200 -0.399 0.000 2.075 203 E HA -0.051 4.299 4.350 0.000 0.000 0.190 203 E C 1.361 177.687 176.600 -0.457 0.000 0.969 203 E CA 0.897 57.108 56.400 -0.315 0.000 0.815 203 E CB -0.331 29.172 29.700 -0.329 0.000 0.776 203 E HN 0.458 nan 8.360 nan 0.000 0.457 204 T N 0.591 114.570 114.554 -0.958 0.000 2.813 204 T HA 0.112 4.462 4.350 0.000 0.000 0.297 204 T C -1.868 172.566 174.700 -0.444 0.000 1.036 204 T CA -1.400 60.314 62.100 -0.643 0.000 1.044 204 T CB 1.574 70.148 68.868 -0.489 0.000 0.993 204 T HN -0.155 nan 8.240 nan 0.000 0.535 205 P HA 0.091 nan 4.420 nan 0.000 0.257 205 P C -0.055 177.273 177.300 0.047 0.000 1.281 205 P CA -0.094 62.882 63.100 -0.206 0.000 0.826 205 P CB 0.003 31.476 31.700 -0.379 0.000 1.237 206 N N 1.546 120.313 118.700 0.111 0.000 2.469 206 N HA 0.002 4.742 4.740 0.000 0.000 0.239 206 N C 0.996 176.624 175.510 0.197 0.000 1.053 206 N CA 0.004 53.136 53.050 0.136 0.000 0.937 206 N CB 0.685 39.231 38.487 0.098 0.000 1.163 206 N HN 0.079 nan 8.380 nan 0.000 0.509 207 E N 2.749 123.018 120.200 0.115 0.000 2.085 207 E HA -0.214 4.136 4.350 0.000 0.000 0.194 207 E C 0.239 176.792 176.600 -0.079 0.000 0.994 207 E CA 1.454 57.873 56.400 0.031 0.000 0.801 207 E CB 0.312 30.058 29.700 0.077 0.000 0.743 207 E HN 0.574 nan 8.360 nan 0.000 0.453 208 D N 0.283 120.666 120.400 -0.029 0.000 2.218 208 D HA -0.165 4.475 4.640 0.000 0.000 0.204 208 D C 1.681 177.932 176.300 -0.082 0.000 0.976 208 D CA 0.764 54.728 54.000 -0.061 0.000 0.853 208 D CB -0.192 40.595 40.800 -0.023 0.000 0.939 208 D HN 0.370 nan 8.370 nan 0.000 0.481 209 E N -0.076 120.118 120.200 -0.011 0.000 2.046 209 E HA -0.121 4.229 4.350 0.000 0.000 0.190 209 E C 2.051 178.526 176.600 -0.207 0.000 0.982 209 E CA 0.098 56.524 56.400 0.043 0.000 0.800 209 E CB 0.029 29.912 29.700 0.304 0.000 0.756 209 E HN 0.033 nan 8.360 nan 0.000 0.449 210 L N 1.305 122.228 121.223 -0.501 0.000 1.971 210 L HA -0.232 4.108 4.340 0.000 0.000 0.215 210 L C 2.199 178.597 176.870 -0.787 0.000 1.072 210 L CA 1.715 55.831 54.840 -1.207 0.000 0.758 210 L CB -0.832 40.536 42.059 -1.152 0.000 0.889 210 L HN 0.201 nan 8.230 nan 0.000 0.433 211 L N -0.688 120.165 121.223 -0.616 0.000 2.051 211 L HA -0.281 4.059 4.340 0.000 0.000 0.214 211 L C 2.562 179.186 176.870 -0.409 0.000 1.076 211 L CA 1.596 56.123 54.840 -0.522 0.000 0.758 211 L CB -0.494 41.340 42.059 -0.377 0.000 0.890 211 L HN 0.340 nan 8.230 nan 0.000 0.433 212 E N -1.305 118.712 120.200 -0.306 0.000 2.107 212 E HA -0.221 4.129 4.350 0.000 0.000 0.191 212 E C 1.846 178.304 176.600 -0.237 0.000 0.982 212 E CA 0.843 57.106 56.400 -0.228 0.000 0.809 212 E CB -0.297 29.322 29.700 -0.135 0.000 0.756 212 E HN 0.436 nan 8.360 nan 0.000 0.459 213 Y N 0.392 120.438 120.300 -0.423 0.000 2.165 213 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 213 Y C 1.671 177.255 175.900 -0.527 0.000 1.155 213 Y CA 1.165 59.007 58.100 -0.430 0.000 1.164 213 Y CB -0.307 37.809 38.460 -0.575 0.000 0.978 213 Y HN 0.041 nan 8.280 nan 0.000 0.513 214 L N 0.600 121.356 121.223 -0.779 0.000 2.056 214 L HA -0.140 4.201 4.340 0.000 0.000 0.207 214 L C 2.482 178.820 176.870 -0.887 0.000 1.078 214 L CA 2.133 56.367 54.840 -1.010 0.000 0.749 214 L CB -1.234 40.255 42.059 -0.950 0.000 0.901 214 L HN 0.270 nan 8.230 nan 0.000 0.433 215 E N -0.375 119.465 120.200 -0.600 0.000 2.110 215 E HA -0.146 4.205 4.350 0.000 0.000 0.193 215 E C 2.203 178.608 176.600 -0.325 0.000 0.988 215 E CA 1.389 57.541 56.400 -0.414 0.000 0.804 215 E CB -0.644 28.891 29.700 -0.276 0.000 0.745 215 E HN 0.370 nan 8.360 nan 0.000 0.458 216 G N -0.013 108.588 108.800 -0.331 0.000 2.422 216 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 216 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 216 G C 1.849 176.596 174.900 -0.255 0.000 1.146 216 G CA 0.777 45.731 45.100 -0.243 0.000 0.769 216 G HN 0.197 nan 8.290 nan 0.000 0.547 217 R N 0.549 120.789 120.500 -0.434 0.000 2.115 217 R HA 0.121 4.461 4.340 0.000 0.000 0.226 217 R C 2.458 178.734 176.300 -0.040 0.000 1.100 217 R CA 1.191 57.091 56.100 -0.332 0.000 0.980 217 R CB -0.526 29.382 30.300 -0.654 0.000 0.875 217 R HN 0.419 nan 8.270 nan 0.000 0.445 218 R N 0.225 120.702 120.500 -0.040 0.000 2.070 218 R HA -0.167 4.173 4.340 0.000 0.000 0.233 218 R C 1.907 178.325 176.300 0.197 0.000 1.137 218 R CA 2.130 58.364 56.100 0.222 0.000 0.945 218 R CB -0.251 30.107 30.300 0.097 0.000 0.845 218 R HN 0.053 nan 8.270 nan 0.000 0.430 219 K N -0.012 120.459 120.400 0.119 0.000 2.147 219 K HA -0.070 4.250 4.320 0.000 0.000 0.205 219 K C 1.877 178.538 176.600 0.102 0.000 1.049 219 K CA 1.408 57.783 56.287 0.146 0.000 0.936 219 K CB -0.161 32.278 32.500 -0.101 0.000 0.722 219 K HN 0.353 nan 8.250 nan 0.000 0.446 220 A N 0.549 123.395 122.820 0.043 0.000 1.855 220 A HA -0.167 4.153 4.320 0.000 0.000 0.215 220 A C 2.149 179.775 177.584 0.070 0.000 1.191 220 A CA 1.808 53.871 52.037 0.042 0.000 0.613 220 A CB -0.506 18.504 19.000 0.016 0.000 0.829 220 A HN 0.334 nan 8.150 nan 0.000 0.442 221 M N -0.435 119.216 119.600 0.085 0.000 2.080 221 M HA -0.158 4.322 4.480 0.000 0.000 0.260 221 M C 2.509 178.841 176.300 0.053 0.000 1.068 221 M CA 1.480 56.822 55.300 0.069 0.000 1.109 221 M CB -0.443 32.202 32.600 0.075 0.000 1.342 221 M HN 0.480 nan 8.290 nan 0.000 0.405 222 A N 0.461 123.329 122.820 0.081 0.000 1.940 222 A HA -0.264 4.057 4.320 0.000 0.000 0.221 222 A C 2.128 179.760 177.584 0.080 0.000 1.190 222 A CA 2.162 54.238 52.037 0.066 0.000 0.647 222 A CB -0.674 18.426 19.000 0.167 0.000 0.821 222 A HN 0.484 nan 8.150 nan 0.000 0.457 223 K N -0.249 120.211 120.400 0.100 0.000 2.062 223 K HA -0.084 4.236 4.320 0.000 0.000 0.205 223 K C 2.490 179.140 176.600 0.084 0.000 1.051 223 K CA 1.376 57.720 56.287 0.094 0.000 0.941 223 K CB -0.209 32.340 32.500 0.082 0.000 0.719 223 K HN 0.695 nan 8.250 nan 0.000 0.440 224 S N 1.629 117.369 115.700 0.067 0.000 2.368 224 S HA -0.158 4.312 4.470 0.000 0.000 0.225 224 S C 2.081 176.723 174.600 0.070 0.000 1.030 224 S CA 0.945 59.182 58.200 0.061 0.000 0.999 224 S CB -0.692 62.537 63.200 0.048 0.000 0.844 224 S HN 0.164 nan 8.310 nan 0.000 0.459 225 I N 2.826 123.426 120.570 0.050 0.000 2.069 225 I HA -0.270 3.901 4.170 0.000 0.000 0.237 225 I C 3.147 179.366 176.117 0.170 0.000 1.053 225 I CA 1.473 62.801 61.300 0.046 0.000 1.311 225 I CB -0.993 36.959 38.000 -0.079 0.000 1.030 225 I HN 0.418 nan 8.210 nan 0.000 0.398 226 A N 0.062 122.984 122.820 0.171 0.000 1.958 226 A HA -0.286 4.035 4.320 0.000 0.000 0.221 226 A C 2.063 179.843 177.584 0.327 0.000 1.178 226 A CA 2.269 54.468 52.037 0.269 0.000 0.642 226 A CB -0.607 18.506 19.000 0.189 0.000 0.816 226 A HN 0.454 nan 8.150 nan 0.000 0.453 227 E N -1.246 119.072 120.200 0.197 0.000 2.012 227 E HA -0.094 4.256 4.350 0.000 0.000 0.192 227 E C 2.045 178.686 176.600 0.069 0.000 0.977 227 E CA 0.979 57.462 56.400 0.137 0.000 0.832 227 E CB -0.980 28.773 29.700 0.087 0.000 0.790 227 E HN 0.508 nan 8.360 nan 0.000 0.466 228 C N 1.118 120.453 119.300 0.058 0.000 2.397 228 C HA -0.184 4.276 4.460 0.000 0.000 0.282 228 C C 2.631 177.626 174.990 0.008 0.000 1.252 228 C CA 1.454 60.484 59.018 0.022 0.000 1.811 228 C CB -1.529 26.246 27.740 0.058 0.000 2.027 228 C HN 0.615 nan 8.230 nan 0.000 0.503 229 G N -0.720 108.157 108.800 0.129 0.000 2.442 229 G HA2 -0.340 3.620 3.960 0.000 0.000 0.219 229 G HA3 -0.340 3.620 3.960 0.000 0.000 0.219 229 G C 1.415 176.084 174.900 -0.384 0.000 1.141 229 G CA 1.238 46.426 45.100 0.147 0.000 0.763 229 G HN 0.672 nan 8.290 nan 0.000 0.554 230 Q N 1.083 120.308 119.800 -0.958 0.000 2.096 230 Q HA -0.195 4.145 4.340 0.000 0.000 0.208 230 Q C 1.985 177.420 176.000 -0.942 0.000 0.993 230 Q CA 2.505 57.430 55.803 -1.464 0.000 0.862 230 Q CB -0.837 27.373 28.738 -0.881 0.000 0.915 230 Q HN 0.512 nan 8.270 nan 0.000 0.416 231 D N -1.086 118.980 120.400 -0.557 0.000 2.158 231 D HA -0.171 4.469 4.640 0.000 0.000 0.197 231 D C 0.945 176.917 176.300 -0.548 0.000 0.995 231 D CA 1.804 55.534 54.000 -0.450 0.000 0.846 231 D CB -0.276 40.389 40.800 -0.225 0.000 0.941 231 D HN 0.413 nan 8.370 nan 0.000 0.456 232 A N -1.419 121.139 122.820 -0.437 0.000 2.430 232 A HA 0.186 4.507 4.320 0.000 0.000 0.243 232 A C -0.092 177.344 177.584 -0.246 0.000 1.254 232 A CA -0.025 51.827 52.037 -0.309 0.000 0.914 232 A CB -0.217 18.704 19.000 -0.131 0.000 0.998 232 A HN 0.418 nan 8.150 nan 0.000 0.515 233 H N -1.377 117.528 119.070 -0.275 0.000 2.776 233 H HA -0.217 4.339 4.556 0.000 0.000 0.300 233 H C 0.575 175.995 175.328 0.152 0.000 1.161 233 H CA 0.691 56.587 56.048 -0.253 0.000 1.147 233 H CB -2.077 27.630 29.762 -0.092 0.000 1.366 233 H HN 0.756 nan 8.280 nan 0.000 0.397 234 A N 0.748 123.643 122.820 0.125 0.000 2.366 234 A HA 0.487 4.807 4.320 0.000 0.000 0.272 234 A C 0.628 178.276 177.584 0.106 0.000 1.135 234 A CA 0.297 52.329 52.037 -0.008 0.000 0.804 234 A CB 0.941 19.780 19.000 -0.267 0.000 1.064 234 A HN 0.286 nan 8.150 nan 0.000 0.499 235 S N 1.660 117.306 115.700 -0.089 0.000 2.449 235 S HA 0.751 5.221 4.470 0.000 0.000 0.310 235 S C -0.754 173.675 174.600 -0.285 0.000 1.096 235 S CA -0.432 57.688 58.200 -0.133 0.000 1.095 235 S CB -0.091 63.030 63.200 -0.132 0.000 1.007 235 S HN 0.425 nan 8.310 nan 0.000 0.474 236 F N 1.943 121.949 119.950 0.093 0.000 2.525 236 F HA 0.499 5.027 4.527 0.001 0.000 0.346 236 F C 1.396 177.243 175.800 0.079 0.000 1.072 236 F CA -0.785 57.272 58.000 0.094 0.000 1.033 236 F CB 1.102 40.154 39.000 0.086 0.000 1.324 236 F HN 0.645 nan 8.300 nan 0.000 0.491 237 E N -1.295 119.110 120.200 0.341 0.000 2.536 237 E HA 0.285 4.635 4.350 0.000 0.000 0.220 237 E C -0.552 176.199 176.600 0.252 0.000 0.876 237 E CA -0.026 56.518 56.400 0.240 0.000 1.190 237 E CB 0.753 30.585 29.700 0.219 0.000 1.191 237 E HN 0.391 nan 8.360 nan 0.000 0.557 238 S N -0.709 115.165 115.700 0.289 0.000 2.565 238 S HA 0.727 5.198 4.470 0.000 0.000 0.269 238 S C -0.880 173.795 174.600 0.125 0.000 1.153 238 S CA -0.897 57.446 58.200 0.238 0.000 0.835 238 S CB 1.770 65.188 63.200 0.364 0.000 1.122 238 S HN -0.027 nan 8.310 nan 0.000 0.462 239 S N 0.520 116.184 115.700 -0.060 0.000 2.538 239 S HA 0.682 5.152 4.470 0.000 0.000 0.288 239 S C -1.913 172.575 174.600 -0.186 0.000 1.108 239 S CA -0.673 57.461 58.200 -0.110 0.000 0.971 239 S CB 0.642 63.725 63.200 -0.196 0.000 1.041 239 S HN 0.684 nan 8.310 nan 0.000 0.483 240 W N 2.851 124.077 121.300 -0.124 0.000 2.424 240 W HA 0.621 5.281 4.660 0.000 0.000 0.318 240 W C -0.673 175.797 176.519 -0.082 0.000 1.016 240 W CA -0.471 56.849 57.345 -0.041 0.000 1.268 240 W CB 0.441 29.871 29.460 -0.051 0.000 1.297 240 W HN 0.352 nan 8.180 nan 0.000 0.428 241 I N 3.378 124.004 120.570 0.093 0.000 2.441 241 I HA 0.833 5.003 4.170 0.000 0.000 0.295 241 I C 0.660 176.824 176.117 0.078 0.000 0.994 241 I CA -0.871 60.447 61.300 0.030 0.000 1.144 241 I CB 1.743 39.780 38.000 0.062 0.000 1.314 241 I HN 0.500 nan 8.210 nan 0.000 0.445 242 G N 4.791 113.552 108.800 -0.065 0.000 2.612 242 G HA2 0.775 4.735 3.960 0.000 0.000 0.298 242 G HA3 0.775 4.735 3.960 0.000 0.000 0.298 242 G C -1.593 173.168 174.900 -0.233 0.000 1.336 242 G CA -0.323 44.782 45.100 0.007 0.000 0.953 242 G HN 0.354 nan 8.290 nan 0.000 0.482 243 F N -0.067 119.937 119.950 0.090 0.000 2.620 243 F HA 0.834 5.361 4.527 0.000 0.000 0.320 243 F C 0.349 176.256 175.800 0.180 0.000 1.069 243 F CA -0.589 57.496 58.000 0.141 0.000 0.953 243 F CB 2.928 42.012 39.000 0.140 0.000 1.322 243 F HN 0.761 nan 8.300 nan 0.000 0.479 244 A N 1.595 124.667 122.820 0.420 0.000 2.547 244 A HA 0.784 5.105 4.320 0.000 0.000 0.297 244 A C -2.242 175.596 177.584 0.424 0.000 1.056 244 A CA -0.653 51.587 52.037 0.339 0.000 0.688 244 A CB 1.287 20.404 19.000 0.195 0.000 1.282 244 A HN 0.978 nan 8.150 nan 0.000 0.400 245 Y N -1.473 118.953 120.300 0.212 0.000 2.592 245 Y HA 0.864 5.414 4.550 0.000 0.000 0.334 245 Y C -0.755 175.236 175.900 0.151 0.000 1.136 245 Y CA -0.699 57.524 58.100 0.204 0.000 1.042 245 Y CB 1.281 39.849 38.460 0.181 0.000 1.325 245 Y HN 0.712 nan 8.280 nan 0.000 0.457 246 T N 4.749 119.480 114.554 0.295 0.000 2.952 246 T HA 0.550 4.900 4.350 0.000 0.000 0.305 246 T C -1.140 173.731 174.700 0.284 0.000 1.064 246 T CA -0.776 61.430 62.100 0.177 0.000 1.008 246 T CB 0.828 69.752 68.868 0.092 0.000 1.078 246 T HN 0.655 nan 8.240 nan 0.000 0.459 247 M N 3.715 123.472 119.600 0.263 0.000 2.233 247 M HA 0.490 4.970 4.480 0.000 0.000 0.355 247 M C -0.327 176.083 176.300 0.182 0.000 1.191 247 M CA -0.645 54.813 55.300 0.262 0.000 1.101 247 M CB 0.953 33.705 32.600 0.253 0.000 1.592 247 M HN 0.530 nan 8.290 nan 0.000 0.461 248 M N 1.581 121.283 119.600 0.170 0.000 2.314 248 M HA 0.294 4.774 4.480 0.000 0.000 0.342 248 M C 0.205 176.563 176.300 0.097 0.000 1.171 248 M CA -0.120 55.242 55.300 0.104 0.000 1.098 248 M CB 0.633 33.270 32.600 0.062 0.000 1.559 248 M HN 0.452 nan 8.290 nan 0.000 0.459 249 E N 2.367 122.607 120.200 0.066 0.000 2.322 249 E HA 0.453 4.804 4.350 0.000 0.000 0.257 249 E C -2.389 174.226 176.600 0.025 0.000 1.155 249 E CA -1.487 54.948 56.400 0.058 0.000 0.936 249 E CB 0.437 30.166 29.700 0.048 0.000 1.130 249 E HN 0.296 nan 8.360 nan 0.000 0.465 250 P HA 0.159 nan 4.420 nan 0.000 0.271 250 P C -0.227 177.061 177.300 -0.020 0.000 1.216 250 P CA 0.448 63.536 63.100 -0.020 0.000 0.776 250 P CB 0.703 32.402 31.700 -0.002 0.000 0.881 251 G N 0.988 109.765 108.800 -0.038 0.000 2.198 251 G HA2 -0.239 3.721 3.960 0.000 0.000 0.257 251 G HA3 -0.239 3.721 3.960 0.000 0.000 0.257 251 G C -0.275 174.615 174.900 -0.016 0.000 1.042 251 G CA -0.254 44.830 45.100 -0.026 0.000 0.791 251 G HN 0.598 nan 8.290 nan 0.000 0.502 252 Q N -0.949 118.842 119.800 -0.016 0.000 2.359 252 Q HA 0.631 4.971 4.340 0.000 0.000 0.274 252 Q C 0.002 176.000 176.000 -0.002 0.000 1.074 252 Q CA -1.032 54.770 55.803 -0.003 0.000 0.810 252 Q CB 2.277 31.022 28.738 0.010 0.000 1.342 252 Q HN 0.679 nan 8.270 nan 0.000 0.427 253 I N -1.729 118.843 120.570 0.003 0.000 2.460 253 I HA 0.821 4.991 4.170 0.000 0.000 0.298 253 I C 0.107 176.237 176.117 0.022 0.000 0.989 253 I CA -0.502 60.803 61.300 0.008 0.000 1.173 253 I CB 1.739 39.740 38.000 0.002 0.000 1.338 253 I HN 0.486 nan 8.210 nan 0.000 0.456 254 G N 3.869 112.690 108.800 0.035 0.000 2.416 254 G HA2 0.394 4.355 3.960 0.000 0.000 0.329 254 G HA3 0.394 4.355 3.960 0.000 0.000 0.329 254 G C -1.488 173.435 174.900 0.038 0.000 1.173 254 G CA -0.749 44.381 45.100 0.050 0.000 0.929 254 G HN 0.826 nan 8.290 nan 0.000 0.475 255 N N 0.296 119.015 118.700 0.033 0.000 2.296 255 N HA 0.618 5.358 4.740 0.000 0.000 0.294 255 N C -1.123 174.400 175.510 0.022 0.000 1.033 255 N CA -0.479 52.581 53.050 0.016 0.000 0.839 255 N CB 2.239 40.730 38.487 0.006 0.000 1.395 255 N HN 0.635 nan 8.380 nan 0.000 0.479 256 A N 3.806 126.629 122.820 0.004 0.000 2.398 256 A HA 0.636 4.956 4.320 0.000 0.000 0.301 256 A C -0.682 176.882 177.584 -0.032 0.000 1.041 256 A CA -0.709 51.333 52.037 0.008 0.000 0.711 256 A CB 0.632 19.644 19.000 0.020 0.000 1.240 256 A HN 0.673 nan 8.150 nan 0.000 0.420 257 I N -0.848 119.704 120.570 -0.030 0.000 2.785 257 I HA 0.886 5.056 4.170 0.000 0.000 0.302 257 I C -0.469 175.604 176.117 -0.074 0.000 1.069 257 I CA -0.585 60.681 61.300 -0.056 0.000 1.045 257 I CB 2.546 40.520 38.000 -0.044 0.000 1.236 257 I HN 0.446 nan 8.210 nan 0.000 0.429 258 T N 4.215 118.708 114.554 -0.101 0.000 2.881 258 T HA 0.650 5.000 4.350 0.000 0.000 0.291 258 T C -1.519 173.094 174.700 -0.145 0.000 0.990 258 T CA -0.494 61.528 62.100 -0.130 0.000 0.976 258 T CB 1.394 70.177 68.868 -0.143 0.000 0.970 258 T HN 0.774 nan 8.240 nan 0.000 0.438 259 V N 3.995 123.809 119.914 -0.167 0.000 2.851 259 V HA 0.905 5.025 4.120 0.000 0.000 0.307 259 V C -1.373 174.560 176.094 -0.268 0.000 1.129 259 V CA -0.413 61.778 62.300 -0.183 0.000 0.932 259 V CB 1.807 33.569 31.823 -0.102 0.000 1.024 259 V HN 1.212 nan 8.190 nan 0.000 0.426 260 A N 8.548 131.134 122.820 -0.389 0.000 2.340 260 A HA 0.945 5.265 4.320 0.000 0.000 0.297 260 A C -3.024 174.285 177.584 -0.458 0.000 1.195 260 A CA -1.541 50.154 52.037 -0.571 0.000 0.769 260 A CB 1.625 19.865 19.000 -1.266 0.000 1.163 260 A HN 0.662 nan 8.150 nan 0.000 0.472 261 P HA 0.461 nan 4.420 nan 0.000 0.287 261 P C -1.509 175.641 177.300 -0.250 0.000 1.270 261 P CA -0.331 62.703 63.100 -0.110 0.000 0.844 261 P CB 0.950 32.702 31.700 0.086 0.000 1.068 262 Y N 0.954 121.293 120.300 0.065 0.000 2.345 262 Y HA 0.385 4.935 4.550 0.000 0.000 0.331 262 Y C 0.790 176.747 175.900 0.095 0.000 0.959 262 Y CA -0.428 57.721 58.100 0.081 0.000 1.204 262 Y CB 1.506 40.008 38.460 0.071 0.000 1.135 262 Y HN 0.194 nan 8.280 nan 0.000 0.477 263 V N -0.437 119.600 119.914 0.204 0.000 3.164 263 V HA 0.916 5.036 4.120 0.000 0.000 0.313 263 V C -0.350 175.831 176.094 0.145 0.000 1.188 263 V CA -1.126 61.280 62.300 0.177 0.000 1.058 263 V CB 1.827 33.780 31.823 0.216 0.000 1.110 263 V HN 0.577 nan 8.190 nan 0.000 0.453 264 S N 0.572 116.347 115.700 0.125 0.000 2.566 264 S HA 0.797 5.267 4.470 0.000 0.000 0.298 264 S C -0.806 173.863 174.600 0.115 0.000 1.083 264 S CA -0.874 57.385 58.200 0.098 0.000 0.978 264 S CB 1.437 64.683 63.200 0.076 0.000 1.073 264 S HN 0.866 nan 8.310 nan 0.000 0.491 265 L N 2.576 123.859 121.223 0.100 0.000 2.289 265 L HA 0.523 4.863 4.340 0.000 0.000 0.285 265 L C -1.927 175.002 176.870 0.097 0.000 1.049 265 L CA -1.943 52.983 54.840 0.142 0.000 0.804 265 L CB 0.570 42.687 42.059 0.097 0.000 1.195 265 L HN 0.560 nan 8.230 nan 0.000 0.428 266 P HA 0.114 nan 4.420 nan 0.000 0.272 266 P C 0.820 178.133 177.300 0.023 0.000 1.223 266 P CA -0.507 62.611 63.100 0.030 0.000 0.784 266 P CB 1.452 33.156 31.700 0.006 0.000 0.923 267 I N 1.455 122.041 120.570 0.026 0.000 2.179 267 I HA -0.158 4.012 4.170 0.000 0.000 0.242 267 I C 1.205 177.344 176.117 0.038 0.000 1.088 267 I CA 1.466 62.786 61.300 0.033 0.000 1.357 267 I CB -1.326 36.690 38.000 0.028 0.000 1.051 267 I HN 0.482 nan 8.210 nan 0.000 0.409 268 D N 0.530 120.951 120.400 0.036 0.000 2.745 268 D HA 0.037 4.677 4.640 0.000 0.000 0.229 268 D C 0.674 177.003 176.300 0.048 0.000 1.088 268 D CA 0.254 54.288 54.000 0.057 0.000 1.054 268 D CB 0.562 41.410 40.800 0.081 0.000 1.132 268 D HN 0.094 nan 8.370 nan 0.000 0.464 269 S N -0.365 115.376 115.700 0.068 0.000 2.227 269 S HA 0.146 4.617 4.470 0.000 0.000 0.267 269 S C 0.432 175.247 174.600 0.358 0.000 0.987 269 S CA -0.407 57.904 58.200 0.185 0.000 1.448 269 S CB 0.551 63.752 63.200 0.003 0.000 1.118 269 S HN 0.320 nan 8.310 nan 0.000 0.555 270 I N 3.478 124.162 120.570 0.190 0.000 2.354 270 I HA 0.359 4.529 4.170 0.000 0.000 0.286 270 I C -2.933 173.259 176.117 0.126 0.000 1.007 270 I CA -2.283 59.119 61.300 0.170 0.000 1.167 270 I CB 1.543 39.599 38.000 0.093 0.000 1.320 270 I HN -0.128 nan 8.210 nan 0.000 0.458 271 P HA 0.111 nan 4.420 nan 0.000 0.266 271 P C 0.835 178.163 177.300 0.047 0.000 1.215 271 P CA 0.606 63.740 63.100 0.056 0.000 0.763 271 P CB 0.700 32.424 31.700 0.041 0.000 0.806 272 G N 2.485 111.302 108.800 0.028 0.000 2.157 272 G HA2 -0.150 3.811 3.960 0.000 0.000 0.248 272 G HA3 -0.150 3.811 3.960 0.000 0.000 0.248 272 G C 0.564 175.478 174.900 0.024 0.000 0.979 272 G CA -0.292 44.821 45.100 0.021 0.000 0.650 272 G HN 0.851 nan 8.290 nan 0.000 0.529 273 G N -0.609 108.211 108.800 0.033 0.000 2.448 273 G HA2 0.668 4.628 3.960 0.000 0.000 0.285 273 G HA3 0.668 4.628 3.960 0.000 0.000 0.285 273 G C -0.168 174.747 174.900 0.025 0.000 1.176 273 G CA 0.778 45.897 45.100 0.032 0.000 0.852 273 G HN 1.195 nan 8.290 nan 0.000 0.530 274 S N 0.240 115.952 115.700 0.021 0.000 2.564 274 S HA 0.301 4.771 4.470 0.000 0.000 0.274 274 S C 0.829 175.439 174.600 0.017 0.000 1.124 274 S CA -0.656 57.554 58.200 0.017 0.000 0.869 274 S CB 1.614 64.822 63.200 0.013 0.000 1.105 274 S HN 0.551 nan 8.310 nan 0.000 0.472 275 I N 3.451 124.030 120.570 0.015 0.000 2.614 275 I HA 0.076 4.247 4.170 0.000 0.000 0.258 275 I C 1.486 177.610 176.117 0.012 0.000 1.189 275 I CA 1.436 62.745 61.300 0.015 0.000 1.462 275 I CB -0.143 37.866 38.000 0.013 0.000 1.092 275 I HN 0.741 nan 8.210 nan 0.000 0.442 276 L N -0.234 120.995 121.223 0.011 0.000 2.554 276 L HA 0.012 4.352 4.340 0.000 0.000 0.226 276 L C 0.853 177.728 176.870 0.009 0.000 1.137 276 L CA 0.954 55.799 54.840 0.009 0.000 0.863 276 L CB -0.616 41.447 42.059 0.008 0.000 0.985 276 L HN 0.365 nan 8.230 nan 0.000 0.451 277 T N -4.894 109.666 114.554 0.010 0.000 3.316 277 T HA 0.275 4.625 4.350 0.000 0.000 0.253 277 T C -1.928 172.778 174.700 0.010 0.000 0.995 277 T CA -1.348 60.758 62.100 0.009 0.000 1.031 277 T CB 0.357 69.230 68.868 0.009 0.000 1.125 277 T HN -0.098 nan 8.240 nan 0.000 0.539 278 P HA -0.221 nan 4.420 nan 0.000 0.214 278 P C 1.598 178.904 177.300 0.009 0.000 1.169 278 P CA 1.638 64.745 63.100 0.011 0.000 0.908 278 P CB 0.057 31.764 31.700 0.011 0.000 0.791 279 D N -0.444 119.960 120.400 0.007 0.000 2.144 279 D HA -0.201 4.440 4.640 0.000 0.000 0.199 279 D C 1.817 178.118 176.300 0.002 0.000 0.984 279 D CA 1.122 55.125 54.000 0.004 0.000 0.834 279 D CB -0.643 40.159 40.800 0.003 0.000 0.955 279 D HN 0.237 nan 8.370 nan 0.000 0.465 280 K N 0.686 121.088 120.400 0.003 0.000 2.103 280 K HA -0.120 4.201 4.320 0.000 0.000 0.204 280 K C 1.462 178.064 176.600 0.004 0.000 1.052 280 K CA 0.856 57.145 56.287 0.003 0.000 0.945 280 K CB 0.102 32.605 32.500 0.005 0.000 0.722 280 K HN -0.069 nan 8.250 nan 0.000 0.443 281 D N 0.785 121.190 120.400 0.008 0.000 2.149 281 D HA -0.218 4.422 4.640 0.000 0.000 0.194 281 D C 1.879 178.180 176.300 0.002 0.000 1.001 281 D CA 1.243 55.250 54.000 0.012 0.000 0.849 281 D CB -0.021 40.788 40.800 0.016 0.000 0.939 281 D HN 0.198 nan 8.370 nan 0.000 0.449 282 M N 0.281 119.878 119.600 -0.006 0.000 2.132 282 M HA -0.075 4.406 4.480 0.000 0.000 0.263 282 M C 2.146 178.430 176.300 -0.027 0.000 1.065 282 M CA 0.996 56.283 55.300 -0.021 0.000 1.122 282 M CB -1.131 31.459 32.600 -0.016 0.000 1.365 282 M HN 0.067 nan 8.290 nan 0.000 0.411 283 E N 0.509 120.699 120.200 -0.018 0.000 2.160 283 E HA -0.166 4.184 4.350 0.000 0.000 0.195 283 E C 2.006 178.595 176.600 -0.018 0.000 0.991 283 E CA 1.011 57.398 56.400 -0.021 0.000 0.810 283 E CB -0.035 29.657 29.700 -0.013 0.000 0.742 283 E HN 0.462 nan 8.360 nan 0.000 0.466 284 I N 0.240 120.806 120.570 -0.006 0.000 2.179 284 I HA -0.291 3.879 4.170 0.000 0.000 0.242 284 I C 2.289 178.407 176.117 0.001 0.000 1.088 284 I CA 0.798 62.103 61.300 0.009 0.000 1.357 284 I CB -0.227 37.791 38.000 0.029 0.000 1.051 284 I HN 0.237 nan 8.210 nan 0.000 0.409 285 M N -0.024 119.563 119.600 -0.022 0.000 2.296 285 M HA -0.175 4.306 4.480 0.000 0.000 0.265 285 M C 2.159 178.402 176.300 -0.096 0.000 1.064 285 M CA 1.406 56.663 55.300 -0.071 0.000 1.109 285 M CB -1.204 31.325 32.600 -0.117 0.000 1.396 285 M HN 0.321 nan 8.290 nan 0.000 0.430 286 E N 0.223 120.376 120.200 -0.079 0.000 2.274 286 E HA -0.153 4.197 4.350 0.000 0.000 0.194 286 E C 1.323 177.874 176.600 -0.082 0.000 0.996 286 E CA 0.834 57.180 56.400 -0.089 0.000 0.840 286 E CB 0.253 29.910 29.700 -0.071 0.000 0.772 286 E HN 0.444 nan 8.360 nan 0.000 0.491 287 N N -0.175 118.493 118.700 -0.053 0.000 2.414 287 N HA 0.098 4.839 4.740 0.000 0.000 0.177 287 N C 0.178 175.675 175.510 -0.022 0.000 1.062 287 N CA 0.099 53.125 53.050 -0.040 0.000 0.890 287 N CB 0.448 38.922 38.487 -0.022 0.000 1.070 287 N HN 0.120 nan 8.380 nan 0.000 0.454 288 L N 1.894 123.117 121.223 -0.001 0.000 2.397 288 L HA 0.156 4.496 4.340 0.000 0.000 0.271 288 L C 1.036 177.918 176.870 0.021 0.000 1.148 288 L CA -0.229 54.637 54.840 0.042 0.000 0.825 288 L CB 0.680 42.812 42.059 0.122 0.000 1.117 288 L HN 0.104 nan 8.230 nan 0.000 0.456 289 T N -0.965 113.615 114.554 0.043 0.000 2.847 289 T HA 0.193 4.543 4.350 0.000 0.000 0.279 289 T C 0.824 175.584 174.700 0.100 0.000 0.984 289 T CA -0.789 61.330 62.100 0.031 0.000 0.988 289 T CB 1.203 70.086 68.868 0.026 0.000 1.040 289 T HN 0.559 nan 8.240 nan 0.000 0.528 290 M N 1.262 120.915 119.600 0.088 0.000 2.117 290 M HA 0.110 4.590 4.480 0.000 0.000 0.262 290 M C -1.305 175.136 176.300 0.236 0.000 1.065 290 M CA 1.178 56.587 55.300 0.181 0.000 1.114 290 M CB -1.582 31.095 32.600 0.127 0.000 1.361 290 M HN 0.477 nan 8.290 nan 0.000 0.408 291 P HA -0.098 nan 4.420 nan 0.000 0.216 291 P C 1.011 178.382 177.300 0.117 0.000 1.153 291 P CA 1.310 64.485 63.100 0.126 0.000 0.844 291 P CB -0.118 31.631 31.700 0.082 0.000 0.787 292 E N -1.420 118.848 120.200 0.114 0.000 2.070 292 E HA -0.240 4.110 4.350 0.000 0.000 0.197 292 E C 1.874 178.553 176.600 0.131 0.000 1.004 292 E CA 1.212 57.671 56.400 0.098 0.000 0.805 292 E CB -0.649 29.106 29.700 0.092 0.000 0.744 292 E HN 0.278 nan 8.360 nan 0.000 0.451 293 W N 1.227 122.550 121.300 0.038 0.000 2.358 293 W HA -0.187 4.473 4.660 0.000 0.000 0.303 293 W C 1.762 178.320 176.519 0.065 0.000 1.208 293 W CA 0.883 58.262 57.345 0.057 0.000 1.274 293 W CB -0.166 29.353 29.460 0.098 0.000 1.138 293 W HN 0.014 nan 8.180 nan 0.000 0.515 294 L N 0.925 122.204 121.223 0.094 0.000 2.046 294 L HA -0.175 4.166 4.340 0.000 0.000 0.208 294 L C 2.259 179.037 176.870 -0.155 0.000 1.077 294 L CA 2.024 56.828 54.840 -0.060 0.000 0.747 294 L CB -1.732 40.399 42.059 0.120 0.000 0.896 294 L HN 0.167 nan 8.230 nan 0.000 0.432 295 E N -0.594 119.562 120.200 -0.073 0.000 2.017 295 E HA -0.215 4.135 4.350 0.000 0.000 0.193 295 E C 2.143 178.654 176.600 -0.148 0.000 0.997 295 E CA 0.949 57.301 56.400 -0.079 0.000 0.804 295 E CB -0.082 29.598 29.700 -0.033 0.000 0.757 295 E HN 0.282 nan 8.360 nan 0.000 0.448 296 K N 0.261 120.567 120.400 -0.156 0.000 2.089 296 K HA -0.135 4.185 4.320 0.000 0.000 0.210 296 K C 1.906 178.321 176.600 -0.309 0.000 1.048 296 K CA 1.193 57.372 56.287 -0.180 0.000 0.926 296 K CB -0.153 32.268 32.500 -0.131 0.000 0.714 296 K HN 0.226 nan 8.250 nan 0.000 0.448 297 M N -0.837 118.434 119.600 -0.548 0.000 2.556 297 M HA 0.070 4.550 4.480 0.000 0.000 0.245 297 M C 0.753 176.635 176.300 -0.697 0.000 1.128 297 M CA 0.669 55.491 55.300 -0.796 0.000 1.069 297 M CB -0.411 31.287 32.600 -1.504 0.000 1.469 297 M HN 0.351 nan 8.290 nan 0.000 0.494 298 G N 1.346 109.901 108.800 -0.409 0.000 2.246 298 G HA2 -0.261 3.699 3.960 0.000 0.000 0.273 298 G HA3 -0.261 3.699 3.960 0.000 0.000 0.273 298 G C -0.726 174.108 174.900 -0.111 0.000 1.055 298 G CA -0.064 44.906 45.100 -0.217 0.000 0.851 298 G HN 0.386 nan 8.290 nan 0.000 0.500 299 Y N -0.760 119.443 120.300 -0.161 0.000 2.377 299 Y HA 0.652 5.202 4.550 0.000 0.000 0.339 299 Y C 0.567 176.430 175.900 -0.061 0.000 1.011 299 Y CA -2.243 55.782 58.100 -0.125 0.000 1.093 299 Y CB 1.609 39.958 38.460 -0.185 0.000 1.201 299 Y HN 0.006 nan 8.280 nan 0.000 0.455 300 K N 1.064 121.545 120.400 0.135 0.000 2.349 300 K HA 0.151 4.471 4.320 0.000 0.000 0.289 300 K C 0.205 176.854 176.600 0.082 0.000 1.064 300 K CA -0.217 56.115 56.287 0.076 0.000 0.947 300 K CB 0.691 33.218 32.500 0.045 0.000 1.007 300 K HN 0.511 nan 8.250 nan 0.000 0.478 301 S N 4.587 120.340 115.700 0.088 0.000 2.643 301 S HA -0.013 4.458 4.470 0.000 0.000 0.329 301 S C 1.159 175.803 174.600 0.073 0.000 1.193 301 S CA -0.286 57.974 58.200 0.101 0.000 1.293 301 S CB -0.412 62.844 63.200 0.094 0.000 1.205 301 S HN 0.576 nan 8.310 nan 0.000 0.550 302 L N 4.200 125.466 121.223 0.072 0.000 2.353 302 L HA -0.092 4.248 4.340 0.000 0.000 0.220 302 L C 2.469 179.368 176.870 0.048 0.000 1.133 302 L CA 0.852 55.720 54.840 0.047 0.000 0.798 302 L CB -0.637 41.447 42.059 0.042 0.000 0.922 302 L HN 0.607 nan 8.230 nan 0.000 0.445 303 S N -0.263 115.479 115.700 0.070 0.000 2.383 303 S HA -0.019 4.451 4.470 0.000 0.000 0.227 303 S C 1.639 176.264 174.600 0.041 0.000 1.026 303 S CA 0.565 58.802 58.200 0.062 0.000 0.981 303 S CB -0.172 63.077 63.200 0.082 0.000 0.818 303 S HN 0.549 nan 8.310 nan 0.000 0.472 304 A N 2.089 124.936 122.820 0.045 0.000 5.395 304 A HA -0.304 4.016 4.320 0.000 0.000 0.332 304 A C 0.098 177.703 177.584 0.034 0.000 1.754 304 A CA 1.666 53.725 52.037 0.036 0.000 0.716 304 A CB -1.590 17.423 19.000 0.022 0.000 1.411 304 A HN 0.582 nan 8.150 nan 0.000 0.398 305 N N 1.030 119.745 118.700 0.025 0.000 2.524 305 N HA 0.537 5.277 4.740 0.000 0.000 0.261 305 N C -0.548 174.971 175.510 0.015 0.000 0.998 305 N CA 0.134 53.199 53.050 0.026 0.000 0.915 305 N CB 1.004 39.505 38.487 0.023 0.000 1.187 305 N HN 0.628 nan 8.380 nan 0.000 0.507 306 N N 0.688 119.399 118.700 0.018 0.000 2.702 306 N HA -0.262 4.478 4.740 0.000 0.000 0.255 306 N C 0.496 175.987 175.510 -0.031 0.000 0.983 306 N CA 0.808 53.858 53.050 0.000 0.000 0.768 306 N CB -0.621 37.870 38.487 0.007 0.000 0.918 306 N HN 0.712 nan 8.380 nan 0.000 0.540 307 A N -1.224 121.578 122.820 -0.031 0.000 2.168 307 A HA 0.114 4.435 4.320 0.000 0.000 0.215 307 A C 0.507 178.033 177.584 -0.096 0.000 1.152 307 A CA 0.697 52.706 52.037 -0.047 0.000 0.716 307 A CB 0.322 19.307 19.000 -0.025 0.000 0.794 307 A HN 0.224 nan 8.150 nan 0.000 0.465 308 L N 0.599 121.732 121.223 -0.150 0.000 2.313 308 L HA 0.485 4.826 4.340 0.000 0.000 0.283 308 L C -0.369 176.201 176.870 -0.500 0.000 1.013 308 L CA -0.763 53.891 54.840 -0.311 0.000 0.816 308 L CB 1.709 43.596 42.059 -0.287 0.000 1.236 308 L HN 0.333 nan 8.230 nan 0.000 0.419 309 K N 2.545 122.631 120.400 -0.523 0.000 2.259 309 K HA 0.798 5.118 4.320 0.000 0.000 0.249 309 K C -1.306 174.955 176.600 -0.564 0.000 0.942 309 K CA -0.524 55.499 56.287 -0.440 0.000 0.816 309 K CB 1.488 33.861 32.500 -0.212 0.000 1.155 309 K HN 0.178 nan 8.250 nan 0.000 0.428 310 Y N 0.000 120.289 120.300 -0.018 0.000 2.660 310 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 310 Y CA 0.000 58.091 58.100 -0.015 0.000 1.940 310 Y CB 0.000 38.481 38.460 0.035 0.000 1.050 310 Y HN 0.000 nan 8.280 nan 0.000 0.758