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 1g5r_1_A DATA FIRST_RESID 27 DATA SEQUENCE ERGIIIVFTG NGKGKTTAAF GTAARAVGHG KNVGVVQFIK GTWPNGERNL DATA SEQUENCE LEPHGVEFQV XATGFTWETQ NREADTAACX AVWQHGKRXL ADPLLDXVVL DATA SEQUENCE DELTYXVAYD YLPLEEVISA LNARPGHQTV IITGRGCHRD ILDLADTVSE DATA SEQUENCE LRPVKHA 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 27 E HA 0.000 nan 4.350 nan 0.000 0.291 27 E C 0.000 176.630 176.600 0.049 0.000 1.382 27 E CA 0.000 56.417 56.400 0.028 0.000 0.976 27 E CB 0.000 29.705 29.700 0.008 0.000 0.812 28 R N 0.310 120.830 120.500 0.034 0.000 2.265 28 R HA 0.503 4.824 4.340 -0.030 0.000 0.314 28 R C 0.178 176.502 176.300 0.040 0.000 1.053 28 R CA 0.166 56.289 56.100 0.040 0.000 0.931 28 R CB 0.798 31.111 30.300 0.022 0.000 1.024 28 R HN 0.544 nan 8.270 nan 0.000 0.457 29 G N 5.257 114.094 108.800 0.061 0.000 2.406 29 G HA2 0.399 4.341 3.960 -0.030 0.000 0.251 29 G HA3 0.399 4.341 3.960 -0.030 0.000 0.251 29 G C 0.007 174.921 174.900 0.024 0.000 1.271 29 G CA -0.482 44.648 45.100 0.049 0.000 0.859 29 G HN 0.744 nan 8.290 nan 0.000 0.540 30 I N -0.943 119.631 120.570 0.007 0.000 3.133 30 I HA 0.719 4.871 4.170 -0.030 0.000 0.311 30 I C -0.668 175.438 176.117 -0.019 0.000 1.072 30 I CA -1.608 59.687 61.300 -0.008 0.000 1.015 30 I CB 2.254 40.242 38.000 -0.021 0.000 1.233 30 I HN 0.229 nan 8.210 nan 0.000 0.473 31 I N 2.782 123.332 120.570 -0.034 0.000 2.362 31 I HA 0.447 4.598 4.170 -0.030 0.000 0.289 31 I C -0.621 175.437 176.117 -0.099 0.000 0.994 31 I CA -0.299 60.971 61.300 -0.050 0.000 1.158 31 I CB 1.627 39.606 38.000 -0.035 0.000 1.315 31 I HN 0.391 nan 8.210 nan 0.000 0.451 32 I N 6.665 127.144 120.570 -0.152 0.000 2.474 32 I HA 0.496 4.648 4.170 -0.030 0.000 0.294 32 I C -0.772 175.134 176.117 -0.353 0.000 1.005 32 I CA -0.939 60.189 61.300 -0.286 0.000 1.113 32 I CB 2.162 39.941 38.000 -0.368 0.000 1.289 32 I HN 0.125 nan 8.210 nan 0.000 0.436 33 V N 6.041 125.718 119.914 -0.396 0.000 2.540 33 V HA 0.418 4.520 4.120 -0.030 0.000 0.302 33 V C -0.850 175.024 176.094 -0.365 0.000 1.035 33 V CA -0.516 61.609 62.300 -0.292 0.000 0.873 33 V CB 1.779 33.525 31.823 -0.129 0.000 0.992 33 V HN 0.425 nan 8.190 nan 0.000 0.428 34 F N 3.201 123.154 119.950 0.005 0.000 2.366 34 F HA 0.577 5.086 4.527 -0.031 0.000 0.366 34 F C 0.582 176.390 175.800 0.014 0.000 1.096 34 F CA -0.191 57.816 58.000 0.012 0.000 1.060 34 F CB 1.884 40.895 39.000 0.018 0.000 1.282 34 F HN 0.538 nan 8.300 nan 0.000 0.450 35 T N 1.519 116.176 114.554 0.171 0.000 2.678 35 T HA 0.870 5.202 4.350 -0.030 0.000 0.260 35 T C -0.026 174.725 174.700 0.084 0.000 0.932 35 T CA 0.266 62.423 62.100 0.094 0.000 1.043 35 T CB 1.292 70.179 68.868 0.031 0.000 1.413 35 T HN 1.025 nan 8.240 nan 0.000 0.568 36 G N 0.955 109.782 108.800 0.045 0.000 2.712 36 G HA2 -0.137 3.805 3.960 -0.030 0.000 0.683 36 G HA3 -0.137 3.805 3.960 -0.030 0.000 0.683 36 G C 0.009 174.932 174.900 0.038 0.000 1.320 36 G CA 0.043 45.165 45.100 0.037 0.000 0.847 36 G HN 0.687 nan 8.290 nan 0.000 0.553 37 N N 0.444 119.160 118.700 0.026 0.000 2.336 37 N HA 0.126 4.847 4.740 -0.030 0.000 0.189 37 N C 1.420 176.938 175.510 0.012 0.000 1.113 37 N CA 0.896 53.957 53.050 0.018 0.000 0.858 37 N CB 0.442 38.926 38.487 -0.004 0.000 0.970 37 N HN 0.992 nan 8.380 nan 0.000 0.471 38 G N 0.807 109.621 108.800 0.024 0.000 2.544 38 G HA2 0.074 4.015 3.960 -0.030 0.000 0.242 38 G HA3 0.074 4.015 3.960 -0.030 0.000 0.242 38 G C 0.308 175.225 174.900 0.028 0.000 1.247 38 G CA -0.271 44.843 45.100 0.024 0.000 0.840 38 G HN -0.058 nan 8.290 nan 0.000 0.578 39 K N -0.108 120.306 120.400 0.024 0.000 2.237 39 K HA 0.427 4.729 4.320 -0.030 0.000 0.270 39 K C 1.016 177.621 176.600 0.010 0.000 1.015 39 K CA 0.793 57.094 56.287 0.023 0.000 0.949 39 K CB 1.344 33.858 32.500 0.023 0.000 0.976 39 K HN 1.043 nan 8.250 nan 0.000 0.472 40 G N 1.922 110.725 108.800 0.004 0.000 2.192 40 G HA2 -0.226 3.716 3.960 -0.030 0.000 0.193 40 G HA3 -0.226 3.716 3.960 -0.030 0.000 0.193 40 G C 0.865 175.718 174.900 -0.079 0.000 0.999 40 G CA 0.142 45.222 45.100 -0.035 0.000 0.659 40 G HN 0.600 nan 8.290 nan 0.000 0.503 41 K N 0.016 120.409 120.400 -0.013 0.000 2.032 41 K HA -0.063 4.239 4.320 -0.030 0.000 0.209 41 K C 2.543 179.144 176.600 0.002 0.000 1.048 41 K CA 1.953 58.245 56.287 0.008 0.000 0.927 41 K CB -0.335 32.245 32.500 0.132 0.000 0.712 41 K HN 0.324 nan 8.250 nan 0.000 0.441 42 T N 0.690 115.298 114.554 0.091 0.000 2.777 42 T HA -0.126 4.206 4.350 -0.030 0.000 0.266 42 T C 2.114 176.936 174.700 0.202 0.000 1.040 42 T CA 1.902 64.113 62.100 0.186 0.000 1.141 42 T CB -0.453 68.576 68.868 0.268 0.000 0.868 42 T HN 0.501 nan 8.240 nan 0.000 0.444 43 T N 1.363 115.981 114.554 0.105 0.000 2.746 43 T HA -0.017 4.315 4.350 -0.030 0.000 0.267 43 T C 2.278 176.963 174.700 -0.024 0.000 1.039 43 T CA 1.127 63.277 62.100 0.083 0.000 1.142 43 T CB -0.683 68.197 68.868 0.020 0.000 0.866 43 T HN 0.334 nan 8.240 nan 0.000 0.444 44 A N 2.350 125.027 122.820 -0.238 0.000 1.865 44 A HA 0.203 4.505 4.320 -0.030 0.000 0.217 44 A C 2.892 180.299 177.584 -0.296 0.000 1.191 44 A CA 2.330 54.049 52.037 -0.530 0.000 0.623 44 A CB -1.565 16.576 19.000 -1.432 0.000 0.826 44 A HN 0.765 nan 8.150 nan 0.000 0.444 45 A N -1.235 121.486 122.820 -0.165 0.000 1.883 45 A HA -0.075 4.227 4.320 -0.030 0.000 0.217 45 A C 2.003 179.493 177.584 -0.157 0.000 1.186 45 A CA 1.663 53.697 52.037 -0.005 0.000 0.624 45 A CB -0.851 18.116 19.000 -0.055 0.000 0.822 45 A HN 0.509 nan 8.150 nan 0.000 0.444 46 F N 0.189 120.164 119.950 0.042 0.000 2.293 46 F HA 0.015 4.523 4.527 -0.031 0.000 0.300 46 F C 2.570 178.384 175.800 0.023 0.000 1.086 46 F CA 0.806 58.833 58.000 0.045 0.000 1.375 46 F CB -0.449 38.590 39.000 0.066 0.000 1.045 46 F HN 0.309 nan 8.300 nan 0.000 0.516 47 G N -0.688 108.190 108.800 0.130 0.000 2.402 47 G HA2 -0.196 3.746 3.960 -0.030 0.000 0.216 47 G HA3 -0.196 3.746 3.960 -0.030 0.000 0.216 47 G C 1.708 176.641 174.900 0.054 0.000 1.162 47 G CA 1.381 46.520 45.100 0.065 0.000 0.777 47 G HN 0.258 nan 8.290 nan 0.000 0.539 48 T N 1.695 116.286 114.554 0.062 0.000 2.746 48 T HA 0.022 4.354 4.350 -0.030 0.000 0.267 48 T C 2.815 177.544 174.700 0.048 0.000 1.039 48 T CA 1.458 63.603 62.100 0.076 0.000 1.142 48 T CB -0.341 68.602 68.868 0.125 0.000 0.866 48 T HN 0.359 nan 8.240 nan 0.000 0.444 49 A N 1.499 124.340 122.820 0.035 0.000 1.902 49 A HA 0.156 4.458 4.320 -0.030 0.000 0.217 49 A C 2.657 180.268 177.584 0.046 0.000 1.181 49 A CA 1.820 53.877 52.037 0.033 0.000 0.623 49 A CB -1.123 17.894 19.000 0.029 0.000 0.818 49 A HN 0.503 nan 8.150 nan 0.000 0.443 50 A N -0.121 122.736 122.820 0.061 0.000 1.902 50 A HA -0.193 4.108 4.320 -0.030 0.000 0.217 50 A C 2.273 179.818 177.584 -0.064 0.000 1.181 50 A CA 1.851 53.892 52.037 0.007 0.000 0.623 50 A CB -0.538 18.476 19.000 0.022 0.000 0.818 50 A HN 0.593 nan 8.150 nan 0.000 0.443 51 R N -0.296 120.171 120.500 -0.055 0.000 2.073 51 R HA -0.098 4.223 4.340 -0.030 0.000 0.234 51 R C 2.310 178.528 176.300 -0.136 0.000 1.134 51 R CA 1.590 57.610 56.100 -0.134 0.000 0.952 51 R CB -0.516 29.766 30.300 -0.029 0.000 0.850 51 R HN 0.399 nan 8.270 nan 0.000 0.433 52 A N 0.626 123.450 122.820 0.008 0.000 1.865 52 A HA -0.146 4.156 4.320 -0.030 0.000 0.217 52 A C 2.334 179.928 177.584 0.016 0.000 1.191 52 A CA 1.931 54.003 52.037 0.058 0.000 0.623 52 A CB -0.810 18.215 19.000 0.041 0.000 0.826 52 A HN 0.253 nan 8.150 nan 0.000 0.444 53 V N -0.018 119.884 119.914 -0.021 0.000 2.343 53 V HA -0.198 3.904 4.120 -0.030 0.000 0.247 53 V C 2.802 178.857 176.094 -0.066 0.000 1.051 53 V CA 1.963 64.243 62.300 -0.033 0.000 1.036 53 V CB -1.513 30.268 31.823 -0.070 0.000 0.654 53 V HN 0.647 nan 8.190 nan 0.000 0.451 54 G N -0.986 107.728 108.800 -0.145 0.000 2.450 54 G HA2 -0.257 3.685 3.960 -0.030 0.000 0.220 54 G HA3 -0.257 3.685 3.960 -0.030 0.000 0.220 54 G C 1.190 175.999 174.900 -0.151 0.000 1.130 54 G CA 0.953 45.941 45.100 -0.186 0.000 0.760 54 G HN 0.692 nan 8.290 nan 0.000 0.557 55 H N -0.660 118.407 119.070 -0.005 0.000 2.539 55 H HA 0.345 4.883 4.556 -0.029 0.000 0.267 55 H C 2.026 177.354 175.328 0.001 0.000 0.982 55 H CA 0.120 56.167 56.048 -0.002 0.000 1.146 55 H CB 0.488 30.247 29.762 -0.004 0.000 1.382 55 H HN 0.422 nan 8.280 nan 0.000 0.577 56 G N 0.538 109.391 108.800 0.089 0.000 2.157 56 G HA2 -0.281 3.660 3.960 -0.030 0.000 0.239 56 G HA3 -0.281 3.660 3.960 -0.030 0.000 0.239 56 G C 0.139 175.068 174.900 0.048 0.000 0.982 56 G CA -0.231 44.908 45.100 0.066 0.000 0.650 56 G HN 0.134 nan 8.290 nan 0.000 0.527 57 K N 1.012 121.439 120.400 0.046 0.000 2.168 57 K HA 0.472 4.774 4.320 -0.030 0.000 0.258 57 K C 0.455 177.061 176.600 0.011 0.000 1.010 57 K CA -0.524 55.770 56.287 0.011 0.000 0.929 57 K CB 0.281 32.785 32.500 0.007 0.000 0.998 57 K HN 0.233 nan 8.250 nan 0.000 0.479 58 N N 0.650 119.344 118.700 -0.009 0.000 2.426 58 N HA 0.279 5.001 4.740 -0.030 0.000 0.275 58 N C -1.009 174.500 175.510 -0.001 0.000 1.019 58 N CA -0.356 52.698 53.050 0.007 0.000 0.941 58 N CB 1.339 39.833 38.487 0.011 0.000 1.123 58 N HN 0.067 nan 8.380 nan 0.000 0.486 59 V N 0.009 119.930 119.914 0.012 0.000 2.823 59 V HA 0.805 4.907 4.120 -0.030 0.000 0.312 59 V C 0.499 176.581 176.094 -0.020 0.000 1.072 59 V CA -0.949 61.347 62.300 -0.006 0.000 0.937 59 V CB 2.144 33.967 31.823 -0.000 0.000 1.013 59 V HN 0.719 nan 8.190 nan 0.000 0.430 60 G N 1.264 110.031 108.800 -0.055 0.000 2.591 60 G HA2 0.691 4.633 3.960 -0.030 0.000 0.306 60 G HA3 0.691 4.633 3.960 -0.030 0.000 0.306 60 G C -1.661 173.141 174.900 -0.164 0.000 1.334 60 G CA -0.575 44.472 45.100 -0.089 0.000 0.981 60 G HN 0.581 nan 8.290 nan 0.000 0.491 61 V N 1.112 120.859 119.914 -0.278 0.000 2.656 61 V HA 0.656 4.758 4.120 -0.030 0.000 0.307 61 V C -0.548 175.379 176.094 -0.277 0.000 1.051 61 V CA -0.733 61.345 62.300 -0.370 0.000 0.893 61 V CB 2.011 33.336 31.823 -0.830 0.000 0.999 61 V HN 0.605 nan 8.190 nan 0.000 0.426 62 V N 4.204 124.000 119.914 -0.197 0.000 2.531 62 V HA 0.474 4.576 4.120 -0.030 0.000 0.301 62 V C -0.637 175.294 176.094 -0.271 0.000 1.034 62 V CA -0.557 61.587 62.300 -0.261 0.000 0.865 62 V CB 1.857 33.475 31.823 -0.341 0.000 0.995 62 V HN 0.944 nan 8.190 nan 0.000 0.424 63 Q N 3.903 123.552 119.800 -0.252 0.000 2.381 63 Q HA 0.431 4.752 4.340 -0.030 0.000 0.263 63 Q C -0.141 175.719 176.000 -0.233 0.000 1.030 63 Q CA -0.436 55.320 55.803 -0.077 0.000 0.772 63 Q CB 1.518 30.325 28.738 0.115 0.000 1.232 63 Q HN 0.749 nan 8.270 nan 0.000 0.476 64 F N 1.024 121.002 119.950 0.047 0.000 2.604 64 F HA 0.046 4.556 4.527 -0.028 0.000 0.298 64 F C 0.754 176.459 175.800 -0.159 0.000 1.131 64 F CA 0.666 58.630 58.000 -0.060 0.000 1.457 64 F CB 0.450 39.420 39.000 -0.050 0.000 1.095 64 F HN 0.369 nan 8.300 nan 0.000 0.574 65 I N 0.493 121.115 120.570 0.087 0.000 2.410 65 I HA 0.159 4.311 4.170 -0.030 0.000 0.286 65 I C -0.101 176.045 176.117 0.049 0.000 1.009 65 I CA -0.836 60.489 61.300 0.041 0.000 1.111 65 I CB 1.556 39.616 38.000 0.101 0.000 1.262 65 I HN -0.240 nan 8.210 nan 0.000 0.443 66 K N 5.096 125.507 120.400 0.018 0.000 2.312 66 K HA 0.363 4.665 4.320 -0.030 0.000 0.287 66 K C 0.173 176.800 176.600 0.046 0.000 1.062 66 K CA -0.204 56.100 56.287 0.029 0.000 0.934 66 K CB 1.038 33.542 32.500 0.008 0.000 1.027 66 K HN 0.831 nan 8.250 nan 0.000 0.478 67 G N 1.835 110.673 108.800 0.063 0.000 2.444 67 G HA2 0.051 3.993 3.960 -0.030 0.000 0.268 67 G HA3 0.051 3.993 3.960 -0.030 0.000 0.268 67 G C 0.356 175.237 174.900 -0.031 0.000 1.203 67 G CA -0.473 44.684 45.100 0.095 0.000 0.835 67 G HN 0.637 nan 8.290 nan 0.000 0.543 68 T N 1.712 116.130 114.554 -0.225 0.000 3.272 68 T HA 0.112 4.444 4.350 -0.030 0.000 0.250 68 T C 0.039 174.231 174.700 -0.846 0.000 1.082 68 T CA 0.219 61.956 62.100 -0.605 0.000 0.968 68 T CB -0.260 68.162 68.868 -0.745 0.000 1.015 68 T HN 0.435 nan 8.240 nan 0.000 0.563 69 W N 1.136 122.431 121.300 -0.009 0.000 3.164 69 W HA 0.415 5.055 4.660 -0.033 0.000 0.325 69 W C -2.425 174.075 176.519 -0.031 0.000 1.228 69 W CA -2.162 55.172 57.345 -0.019 0.000 1.024 69 W CB -0.398 29.050 29.460 -0.020 0.000 1.534 69 W HN -0.158 nan 8.180 nan 0.000 0.614 70 P HA 0.070 nan 4.420 nan 0.000 0.275 70 P C -0.331 176.998 177.300 0.048 0.000 1.227 70 P CA -0.032 63.121 63.100 0.088 0.000 0.781 70 P CB 0.499 32.243 31.700 0.075 0.000 0.906 71 N N 1.518 120.200 118.700 -0.029 0.000 2.602 71 N HA 0.111 4.833 4.740 -0.030 0.000 0.238 71 N C 1.522 176.945 175.510 -0.145 0.000 1.084 71 N CA 0.103 53.099 53.050 -0.090 0.000 0.952 71 N CB 0.343 38.744 38.487 -0.144 0.000 1.244 71 N HN 0.481 nan 8.380 nan 0.000 0.512 72 G N 2.653 111.383 108.800 -0.117 0.000 2.459 72 G HA2 -0.280 3.662 3.960 -0.030 0.000 0.217 72 G HA3 -0.280 3.662 3.960 -0.030 0.000 0.217 72 G C 1.193 175.987 174.900 -0.176 0.000 1.183 72 G CA 0.801 45.828 45.100 -0.121 0.000 0.776 72 G HN 0.534 nan 8.290 nan 0.000 0.552 73 E N -0.157 119.888 120.200 -0.258 0.000 2.058 73 E HA -0.113 4.219 4.350 -0.030 0.000 0.194 73 E C 2.422 178.835 176.600 -0.311 0.000 0.997 73 E CA 1.223 57.424 56.400 -0.332 0.000 0.801 73 E CB -0.237 28.966 29.700 -0.829 0.000 0.746 73 E HN 0.470 nan 8.360 nan 0.000 0.450 74 R N 0.575 120.755 120.500 -0.532 0.000 2.081 74 R HA -0.129 4.193 4.340 -0.030 0.000 0.235 74 R C 1.785 177.750 176.300 -0.558 0.000 1.131 74 R CA 1.449 56.904 56.100 -1.076 0.000 0.960 74 R CB -0.088 29.532 30.300 -1.134 0.000 0.856 74 R HN 0.114 nan 8.270 nan 0.000 0.436 75 N N 0.789 119.295 118.700 -0.325 0.000 2.149 75 N HA -0.194 4.528 4.740 -0.030 0.000 0.188 75 N C 1.594 177.036 175.510 -0.112 0.000 1.019 75 N CA 1.094 54.032 53.050 -0.188 0.000 0.857 75 N CB -0.215 38.197 38.487 -0.126 0.000 0.997 75 N HN 0.203 nan 8.380 nan 0.000 0.426 76 L N 0.546 121.713 121.223 -0.092 0.000 2.034 76 L HA 0.063 4.385 4.340 -0.030 0.000 0.203 76 L C 2.019 178.957 176.870 0.113 0.000 1.074 76 L CA 1.222 56.064 54.840 0.003 0.000 0.748 76 L CB -0.482 41.569 42.059 -0.013 0.000 0.905 76 L HN 0.065 nan 8.230 nan 0.000 0.439 77 L N -0.786 120.494 121.223 0.095 0.000 2.072 77 L HA -0.140 4.182 4.340 -0.030 0.000 0.205 77 L C 2.521 179.559 176.870 0.280 0.000 1.079 77 L CA 1.321 56.299 54.840 0.230 0.000 0.752 77 L CB -0.678 41.607 42.059 0.376 0.000 0.906 77 L HN 0.397 nan 8.230 nan 0.000 0.436 78 E N 0.809 121.072 120.200 0.105 0.000 2.065 78 E HA -0.254 4.078 4.350 -0.030 0.000 0.201 78 E C -0.695 175.953 176.600 0.081 0.000 1.016 78 E CA 1.911 58.355 56.400 0.074 0.000 0.818 78 E CB -0.715 28.898 29.700 -0.144 0.000 0.749 78 E HN 0.294 nan 8.360 nan 0.000 0.453 79 P HA -0.107 nan 4.420 nan 0.000 0.226 79 P C -0.129 177.087 177.300 -0.140 0.000 1.146 79 P CA 1.256 64.318 63.100 -0.063 0.000 0.773 79 P CB -0.099 31.530 31.700 -0.119 0.000 0.772 80 H N -1.838 117.254 119.070 0.037 0.000 2.538 80 H HA 0.371 4.925 4.556 -0.004 0.000 0.286 80 H C 1.471 176.830 175.328 0.052 0.000 1.035 80 H CA 0.637 56.710 56.048 0.042 0.000 1.169 80 H CB -0.482 29.311 29.762 0.052 0.000 1.417 80 H HN 0.055 nan 8.280 nan 0.000 0.567 81 G N 0.162 109.037 108.800 0.125 0.000 2.143 81 G HA2 -0.282 3.660 3.960 -0.030 0.000 0.249 81 G HA3 -0.282 3.660 3.960 -0.030 0.000 0.249 81 G C 0.004 174.978 174.900 0.124 0.000 0.981 81 G CA 0.261 45.422 45.100 0.101 0.000 0.665 81 G HN 0.243 nan 8.290 nan 0.000 0.528 82 V N 1.541 121.567 119.914 0.187 0.000 2.405 82 V HA 0.348 4.449 4.120 -0.030 0.000 0.264 82 V C 0.911 177.150 176.094 0.241 0.000 1.048 82 V CA -0.084 62.338 62.300 0.203 0.000 0.966 82 V CB 1.339 33.340 31.823 0.298 0.000 1.015 82 V HN 0.508 nan 8.190 nan 0.000 0.477 83 E N 4.208 124.478 120.200 0.117 0.000 2.384 83 E HA 0.185 4.517 4.350 -0.030 0.000 0.266 83 E C -1.369 175.291 176.600 0.100 0.000 1.012 83 E CA -0.215 56.247 56.400 0.104 0.000 0.901 83 E CB 0.499 30.207 29.700 0.013 0.000 0.967 83 E HN 0.478 nan 8.360 nan 0.000 0.435 84 F N 2.551 122.497 119.950 -0.007 0.000 2.520 84 F HA 0.302 4.812 4.527 -0.030 0.000 0.322 84 F C -0.206 175.569 175.800 -0.041 0.000 1.103 84 F CA -0.672 57.330 58.000 0.003 0.000 0.926 84 F CB 2.076 41.084 39.000 0.014 0.000 1.154 84 F HN 0.343 nan 8.300 nan 0.000 0.453 85 Q N 3.481 123.314 119.800 0.054 0.000 2.303 85 Q HA 0.562 4.883 4.340 -0.030 0.000 0.267 85 Q C -0.863 175.134 176.000 -0.006 0.000 1.011 85 Q CA -0.398 55.405 55.803 -0.001 0.000 0.740 85 Q CB 2.459 31.172 28.738 -0.041 0.000 1.250 85 Q HN 0.442 nan 8.270 nan 0.000 0.458 89 T N 1.050 115.621 114.554 0.028 0.000 2.833 89 T HA -0.059 4.273 4.350 -0.030 0.000 0.269 89 T C 2.034 176.760 174.700 0.044 0.000 1.054 89 T CA 2.517 64.633 62.100 0.027 0.000 1.135 89 T CB -0.321 68.549 68.868 0.005 0.000 0.869 89 T HN 1.304 nan 8.240 nan 0.000 0.466 90 G N 0.648 109.470 108.800 0.036 0.000 2.479 90 G HA2 -0.129 3.813 3.960 -0.030 0.000 0.220 90 G HA3 -0.129 3.813 3.960 -0.030 0.000 0.220 90 G C 0.470 175.381 174.900 0.019 0.000 1.115 90 G CA -0.234 44.878 45.100 0.020 0.000 0.757 90 G HN 0.514 nan 8.290 nan 0.000 0.560 91 F N 2.417 122.297 119.950 -0.116 0.000 2.612 91 F HA 0.195 4.704 4.527 -0.030 0.000 0.389 91 F C 1.935 177.634 175.800 -0.167 0.000 1.055 91 F CA 0.944 58.813 58.000 -0.219 0.000 1.232 91 F CB 1.117 39.911 39.000 -0.344 0.000 1.044 91 F HN 0.008 nan 8.300 nan 0.000 0.560 92 T N 1.145 115.447 114.554 -0.421 0.000 3.023 92 T HA -0.000 4.332 4.350 -0.030 0.000 0.249 92 T C 0.769 175.504 174.700 0.060 0.000 1.050 92 T CA 0.685 62.709 62.100 -0.127 0.000 1.088 92 T CB -0.467 68.336 68.868 -0.108 0.000 0.946 92 T HN 0.858 nan 8.240 nan 0.000 0.480 93 W N 1.404 122.490 121.300 -0.357 0.000 2.869 93 W HA -0.151 4.490 4.660 -0.031 0.000 0.285 93 W C -0.130 176.420 176.519 0.052 0.000 1.098 93 W CA 0.091 57.428 57.345 -0.014 0.000 0.571 93 W CB -2.146 27.389 29.460 0.126 0.000 2.131 93 W HN 0.377 nan 8.180 nan 0.000 1.367 94 E N -0.180 120.107 120.200 0.145 0.000 2.227 94 E HA 0.237 4.569 4.350 -0.030 0.000 0.282 94 E C 1.288 177.961 176.600 0.122 0.000 1.015 94 E CA 0.318 56.797 56.400 0.132 0.000 0.823 94 E CB 0.919 30.656 29.700 0.062 0.000 1.081 94 E HN -0.038 nan 8.360 nan 0.000 0.396 95 T N 2.989 117.625 114.554 0.137 0.000 2.721 95 T HA -0.249 4.083 4.350 -0.030 0.000 0.268 95 T C 1.178 175.918 174.700 0.066 0.000 1.038 95 T CA 1.521 63.687 62.100 0.109 0.000 1.145 95 T CB -0.130 68.792 68.868 0.089 0.000 0.858 95 T HN 0.456 nan 8.240 nan 0.000 0.459 96 Q N 0.962 120.790 119.800 0.048 0.000 2.365 96 Q HA 0.227 4.549 4.340 -0.030 0.000 0.203 96 Q C 0.871 176.879 176.000 0.013 0.000 0.929 96 Q CA 0.361 56.180 55.803 0.027 0.000 0.948 96 Q CB -0.109 28.642 28.738 0.021 0.000 1.043 96 Q HN 0.317 nan 8.270 nan 0.000 0.505 97 N N 0.107 118.812 118.700 0.008 0.000 2.200 97 N HA 0.166 4.888 4.740 -0.030 0.000 0.224 97 N C 0.522 176.013 175.510 -0.033 0.000 1.179 97 N CA -0.083 52.949 53.050 -0.031 0.000 0.877 97 N CB 0.372 38.814 38.487 -0.075 0.000 1.072 97 N HN 0.188 nan 8.380 nan 0.000 0.519 98 R N 0.943 121.462 120.500 0.032 0.000 2.153 98 R HA -0.178 4.144 4.340 -0.030 0.000 0.252 98 R C 1.230 177.571 176.300 0.069 0.000 1.158 98 R CA 1.420 57.576 56.100 0.094 0.000 0.975 98 R CB -0.008 30.338 30.300 0.077 0.000 0.871 98 R HN 0.373 nan 8.270 nan 0.000 0.450 99 E N 0.036 120.251 120.200 0.025 0.000 2.072 99 E HA -0.122 4.210 4.350 -0.030 0.000 0.191 99 E C 2.016 178.619 176.600 0.005 0.000 0.985 99 E CA 1.207 57.620 56.400 0.021 0.000 0.801 99 E CB -0.023 29.685 29.700 0.013 0.000 0.750 99 E HN 0.392 nan 8.360 nan 0.000 0.452 100 A N 1.105 123.906 122.820 -0.031 0.000 1.874 100 A HA -0.157 4.145 4.320 -0.030 0.000 0.214 100 A C 1.660 179.183 177.584 -0.101 0.000 1.189 100 A CA 1.453 53.458 52.037 -0.054 0.000 0.615 100 A CB -0.292 18.667 19.000 -0.068 0.000 0.830 100 A HN 0.075 nan 8.150 nan 0.000 0.443 101 D N -0.400 119.866 120.400 -0.222 0.000 2.144 101 D HA -0.085 4.537 4.640 -0.030 0.000 0.199 101 D C 1.985 178.186 176.300 -0.165 0.000 0.984 101 D CA 1.782 55.473 54.000 -0.515 0.000 0.834 101 D CB -0.524 39.642 40.800 -1.058 0.000 0.955 101 D HN 0.379 nan 8.370 nan 0.000 0.465 102 T N 0.411 115.004 114.554 0.066 0.000 2.708 102 T HA -0.112 4.220 4.350 -0.030 0.000 0.266 102 T C 2.001 176.780 174.700 0.131 0.000 1.037 102 T CA 1.519 63.752 62.100 0.221 0.000 1.146 102 T CB -0.323 68.669 68.868 0.207 0.000 0.865 102 T HN 0.187 nan 8.240 nan 0.000 0.435 103 A N 1.430 124.294 122.820 0.073 0.000 1.940 103 A HA 0.074 4.376 4.320 -0.030 0.000 0.219 103 A C 2.611 180.237 177.584 0.070 0.000 1.176 103 A CA 1.967 54.042 52.037 0.062 0.000 0.631 103 A CB -1.068 17.953 19.000 0.035 0.000 0.814 103 A HN 0.517 nan 8.150 nan 0.000 0.446 104 A N -1.096 121.765 122.820 0.068 0.000 1.898 104 A HA -0.031 4.270 4.320 -0.030 0.000 0.216 104 A C 1.792 179.452 177.584 0.127 0.000 1.181 104 A CA 1.074 53.167 52.037 0.093 0.000 0.620 104 A CB -1.323 17.750 19.000 0.122 0.000 0.819 104 A HN 0.750 nan 8.150 nan 0.000 0.442 108 V N 0.475 120.394 119.914 0.009 0.000 2.407 108 V HA -0.176 3.926 4.120 -0.030 0.000 0.248 108 V C 1.888 178.052 176.094 0.117 0.000 1.055 108 V CA 2.493 64.827 62.300 0.056 0.000 1.049 108 V CB -0.349 31.517 31.823 0.071 0.000 0.662 108 V HN 0.712 nan 8.190 nan 0.000 0.455 109 W N -0.286 121.050 121.300 0.060 0.000 2.465 109 W HA -0.167 4.475 4.660 -0.031 0.000 0.268 109 W C 2.032 178.564 176.519 0.021 0.000 1.242 109 W CA 0.776 58.212 57.345 0.153 0.000 1.248 109 W CB 0.082 29.654 29.460 0.185 0.000 1.118 109 W HN 0.319 nan 8.180 nan 0.000 0.587 110 Q N 0.017 119.686 119.800 -0.219 0.000 2.124 110 Q HA -0.195 4.127 4.340 -0.030 0.000 0.202 110 Q C 1.966 177.778 176.000 -0.313 0.000 0.977 110 Q CA 1.649 57.233 55.803 -0.365 0.000 0.850 110 Q CB -1.103 27.441 28.738 -0.323 0.000 0.901 110 Q HN 0.409 nan 8.270 nan 0.000 0.429 111 H N -1.188 117.819 119.070 -0.105 0.000 2.321 111 H HA -0.025 4.514 4.556 -0.028 0.000 0.300 111 H C 1.948 177.195 175.328 -0.136 0.000 1.087 111 H CA 1.427 57.419 56.048 -0.093 0.000 1.319 111 H CB -0.783 28.948 29.762 -0.051 0.000 1.379 111 H HN 0.390 nan 8.280 nan 0.000 0.501 112 G N 0.971 109.758 108.800 -0.023 0.000 2.446 112 G HA2 -0.256 3.686 3.960 -0.030 0.000 0.217 112 G HA3 -0.256 3.686 3.960 -0.030 0.000 0.217 112 G C 1.803 176.483 174.900 -0.366 0.000 1.168 112 G CA 0.702 45.755 45.100 -0.079 0.000 0.771 112 G HN 0.336 nan 8.290 nan 0.000 0.551 113 K N 0.010 119.968 120.400 -0.737 0.000 2.097 113 K HA -0.011 4.291 4.320 -0.030 0.000 0.205 113 K C 1.844 178.267 176.600 -0.294 0.000 1.050 113 K CA 0.121 56.023 56.287 -0.640 0.000 0.938 113 K CB -0.045 32.020 32.500 -0.725 0.000 0.718 113 K HN 0.261 nan 8.250 nan 0.000 0.442 117 A N -1.251 121.542 122.820 -0.044 0.000 2.431 117 A HA 0.197 4.499 4.320 -0.030 0.000 0.239 117 A C 0.262 177.833 177.584 -0.022 0.000 1.230 117 A CA 0.118 52.131 52.037 -0.039 0.000 0.928 117 A CB 0.159 19.127 19.000 -0.054 0.000 1.006 117 A HN 0.160 nan 8.150 nan 0.000 0.520 118 D N 0.842 121.238 120.400 -0.006 0.000 2.313 118 D HA 0.288 4.910 4.640 -0.030 0.000 0.239 118 D C -1.762 174.563 176.300 0.041 0.000 1.142 118 D CA -2.053 51.954 54.000 0.012 0.000 0.847 118 D CB 1.629 42.440 40.800 0.018 0.000 1.082 118 D HN 0.029 nan 8.370 nan 0.000 0.480 119 P HA -0.042 nan 4.420 nan 0.000 0.226 119 P C 1.211 178.595 177.300 0.140 0.000 1.153 119 P CA 0.673 63.770 63.100 -0.006 0.000 0.777 119 P CB 0.299 31.969 31.700 -0.050 0.000 0.794 120 L N -1.884 119.413 121.223 0.124 0.000 2.567 120 L HA 0.159 4.480 4.340 -0.030 0.000 0.225 120 L C 1.170 178.109 176.870 0.116 0.000 1.119 120 L CA -0.066 54.857 54.840 0.138 0.000 0.871 120 L CB -0.188 41.914 42.059 0.072 0.000 1.036 120 L HN -0.085 nan 8.230 nan 0.000 0.459 121 L N 1.008 122.307 121.223 0.126 0.000 2.265 121 L HA 0.241 4.562 4.340 -0.030 0.000 0.288 121 L C -0.080 176.814 176.870 0.040 0.000 1.058 121 L CA -0.270 54.606 54.840 0.060 0.000 0.809 121 L CB 1.010 43.096 42.059 0.046 0.000 1.179 121 L HN 0.114 nan 8.230 nan 0.000 0.429 125 V N 5.685 125.549 119.914 -0.084 0.000 2.370 125 V HA 0.534 4.636 4.120 -0.030 0.000 0.283 125 V C -0.242 175.833 176.094 -0.033 0.000 1.023 125 V CA -0.424 61.803 62.300 -0.122 0.000 0.857 125 V CB 1.606 33.230 31.823 -0.332 0.000 0.985 125 V HN 0.663 nan 8.190 nan 0.000 0.443 126 L N 3.971 125.238 121.223 0.073 0.000 2.435 126 L HA 0.445 4.767 4.340 -0.030 0.000 0.253 126 L C -0.270 176.758 176.870 0.264 0.000 1.087 126 L CA -0.397 54.600 54.840 0.263 0.000 0.950 126 L CB 0.927 43.207 42.059 0.368 0.000 1.304 126 L HN 0.537 nan 8.230 nan 0.000 0.453 127 D N 3.461 123.991 120.400 0.218 0.000 2.343 127 D HA 0.081 4.703 4.640 -0.030 0.000 0.255 127 D C 0.598 177.138 176.300 0.401 0.000 1.187 127 D CA 0.490 54.638 54.000 0.247 0.000 0.875 127 D CB 0.705 41.637 40.800 0.220 0.000 1.136 127 D HN 0.377 nan 8.370 nan 0.000 0.469 128 E N 1.887 122.304 120.200 0.362 0.000 3.070 128 E HA -0.243 4.089 4.350 -0.030 0.000 0.285 128 E C 1.161 177.986 176.600 0.375 0.000 0.972 128 E CA 0.297 56.967 56.400 0.449 0.000 0.915 128 E CB -1.888 28.069 29.700 0.429 0.000 1.466 128 E HN 0.603 nan 8.360 nan 0.000 0.432 129 L N 0.696 122.041 121.223 0.203 0.000 2.131 129 L HA -0.151 4.171 4.340 -0.030 0.000 0.210 129 L C 2.529 179.280 176.870 -0.198 0.000 1.092 129 L CA 2.639 57.344 54.840 -0.225 0.000 0.759 129 L CB -0.469 41.459 42.059 -0.220 0.000 0.903 129 L HN 0.386 nan 8.230 nan 0.000 0.435 130 T N -2.269 112.224 114.554 -0.102 0.000 2.699 130 T HA -0.247 4.085 4.350 -0.030 0.000 0.268 130 T C 0.934 175.536 174.700 -0.162 0.000 1.036 130 T CA 1.185 63.174 62.100 -0.184 0.000 1.147 130 T CB -1.089 67.614 68.868 -0.274 0.000 0.862 130 T HN 0.350 nan 8.240 nan 0.000 0.446 134 A N -0.923 121.987 122.820 0.150 0.000 2.121 134 A HA -0.026 4.276 4.320 -0.030 0.000 0.218 134 A C 1.482 179.162 177.584 0.160 0.000 1.154 134 A CA 1.778 53.914 52.037 0.165 0.000 0.679 134 A CB -0.417 18.684 19.000 0.169 0.000 0.795 134 A HN 0.658 nan 8.150 nan 0.000 0.458 135 Y N -1.198 119.142 120.300 0.067 0.000 2.584 135 Y HA 0.248 4.780 4.550 -0.030 0.000 0.254 135 Y C 0.438 176.122 175.900 -0.361 0.000 1.177 135 Y CA -0.696 57.365 58.100 -0.065 0.000 1.216 135 Y CB 0.124 38.621 38.460 0.062 0.000 1.172 135 Y HN 0.413 nan 8.280 nan 0.000 0.529 136 D N -0.926 119.427 120.400 -0.080 0.000 2.772 136 D HA -0.299 4.323 4.640 -0.030 0.000 0.233 136 D C 0.214 176.396 176.300 -0.198 0.000 1.143 136 D CA 0.806 54.720 54.000 -0.143 0.000 0.700 136 D CB -1.487 39.230 40.800 -0.137 0.000 1.076 136 D HN 0.553 nan 8.370 nan 0.000 0.430 137 Y N -1.004 119.331 120.300 0.058 0.000 2.500 137 Y HA 0.230 4.762 4.550 -0.030 0.000 0.270 137 Y C 0.898 176.775 175.900 -0.038 0.000 1.134 137 Y CA 0.002 58.125 58.100 0.039 0.000 1.293 137 Y CB 0.456 38.960 38.460 0.074 0.000 1.063 137 Y HN 0.220 nan 8.280 nan 0.000 0.534 138 L N -2.565 118.658 121.223 0.001 0.000 2.526 138 L HA 0.617 4.939 4.340 -0.030 0.000 0.263 138 L C -3.344 173.407 176.870 -0.198 0.000 0.943 138 L CA -2.805 51.934 54.840 -0.167 0.000 0.859 138 L CB 1.175 42.978 42.059 -0.428 0.000 1.313 138 L HN -0.360 nan 8.230 nan 0.000 0.406 139 P HA 0.110 nan 4.420 nan 0.000 0.266 139 P C 0.898 178.092 177.300 -0.176 0.000 1.215 139 P CA -0.226 62.805 63.100 -0.116 0.000 0.763 139 P CB 1.111 32.791 31.700 -0.034 0.000 0.806 140 L N 3.851 124.955 121.223 -0.197 0.000 2.081 140 L HA -0.244 4.077 4.340 -0.030 0.000 0.212 140 L C 1.828 178.597 176.870 -0.168 0.000 1.080 140 L CA 1.994 56.681 54.840 -0.256 0.000 0.754 140 L CB -0.658 41.161 42.059 -0.401 0.000 0.893 140 L HN 0.161 nan 8.230 nan 0.000 0.433 141 E N 0.200 120.336 120.200 -0.107 0.000 2.118 141 E HA -0.261 4.071 4.350 -0.030 0.000 0.195 141 E C 2.075 178.683 176.600 0.013 0.000 0.992 141 E CA 1.652 58.024 56.400 -0.046 0.000 0.804 141 E CB -0.573 29.112 29.700 -0.025 0.000 0.741 141 E HN 0.696 nan 8.360 nan 0.000 0.458 142 E N 0.410 120.639 120.200 0.047 0.000 2.150 142 E HA -0.086 4.246 4.350 -0.030 0.000 0.193 142 E C 2.116 178.890 176.600 0.290 0.000 0.985 142 E CA 0.792 57.311 56.400 0.198 0.000 0.814 142 E CB 0.151 30.059 29.700 0.348 0.000 0.752 142 E HN 0.074 nan 8.360 nan 0.000 0.466 143 V N 1.676 121.642 119.914 0.087 0.000 2.283 143 V HA -0.242 3.860 4.120 -0.030 0.000 0.243 143 V C 2.296 178.447 176.094 0.094 0.000 1.039 143 V CA 1.116 63.459 62.300 0.071 0.000 1.016 143 V CB -0.319 31.381 31.823 -0.205 0.000 0.650 143 V HN 0.264 nan 8.190 nan 0.000 0.449 144 I N 0.413 120.991 120.570 0.014 0.000 2.151 144 I HA -0.255 3.897 4.170 -0.030 0.000 0.243 144 I C 2.762 178.906 176.117 0.045 0.000 1.080 144 I CA 2.260 63.567 61.300 0.011 0.000 1.339 144 I CB -1.451 36.535 38.000 -0.023 0.000 1.039 144 I HN 0.429 nan 8.210 nan 0.000 0.409 145 S N 0.773 116.509 115.700 0.059 0.000 2.353 145 S HA -0.176 4.276 4.470 -0.030 0.000 0.222 145 S C 2.269 176.913 174.600 0.075 0.000 1.035 145 S CA 1.750 59.986 58.200 0.060 0.000 1.025 145 S CB -0.270 62.969 63.200 0.065 0.000 0.902 145 S HN 0.476 nan 8.310 nan 0.000 0.440 146 A N 1.413 124.313 122.820 0.134 0.000 1.940 146 A HA 0.015 4.316 4.320 -0.030 0.000 0.219 146 A C 2.290 179.929 177.584 0.093 0.000 1.176 146 A CA 1.589 53.697 52.037 0.117 0.000 0.631 146 A CB -0.833 18.278 19.000 0.185 0.000 0.814 146 A HN 0.600 nan 8.150 nan 0.000 0.446 147 L N -0.570 120.719 121.223 0.110 0.000 2.027 147 L HA -0.194 4.128 4.340 -0.030 0.000 0.206 147 L C 2.345 179.241 176.870 0.043 0.000 1.074 147 L CA 1.335 56.220 54.840 0.076 0.000 0.745 147 L CB -0.667 41.429 42.059 0.063 0.000 0.898 147 L HN 0.354 nan 8.230 nan 0.000 0.433 148 N N 0.397 119.118 118.700 0.036 0.000 2.166 148 N HA -0.128 4.594 4.740 -0.030 0.000 0.186 148 N C 1.614 177.132 175.510 0.013 0.000 1.019 148 N CA 1.536 54.598 53.050 0.020 0.000 0.856 148 N CB -0.228 38.269 38.487 0.016 0.000 0.993 148 N HN 0.283 nan 8.380 nan 0.000 0.426 149 A N 1.273 124.101 122.820 0.014 0.000 2.251 149 A HA 0.008 4.309 4.320 -0.030 0.000 0.209 149 A C 0.841 178.422 177.584 -0.005 0.000 1.187 149 A CA -0.273 51.765 52.037 0.002 0.000 0.823 149 A CB -0.340 18.660 19.000 0.001 0.000 0.846 149 A HN 0.364 nan 8.150 nan 0.000 0.486 150 R N 0.024 120.526 120.500 0.004 0.000 2.827 150 R HA 0.275 4.597 4.340 -0.030 0.000 0.269 150 R C -2.660 173.630 176.300 -0.017 0.000 1.048 150 R CA -1.105 54.995 56.100 0.000 0.000 1.173 150 R CB -0.822 29.491 30.300 0.021 0.000 1.070 150 R HN -0.057 nan 8.270 nan 0.000 0.498 151 P HA 0.019 nan 4.420 nan 0.000 0.267 151 P C 0.679 177.933 177.300 -0.078 0.000 1.209 151 P CA 0.382 63.420 63.100 -0.103 0.000 0.763 151 P CB 0.931 32.525 31.700 -0.177 0.000 0.816 152 G N 2.950 111.696 108.800 -0.090 0.000 2.596 152 G HA2 -0.309 3.633 3.960 -0.030 0.000 0.223 152 G HA3 -0.309 3.633 3.960 -0.030 0.000 0.223 152 G C 1.095 176.020 174.900 0.042 0.000 1.120 152 G CA 0.953 46.034 45.100 -0.032 0.000 0.752 152 G HN 0.814 nan 8.290 nan 0.000 0.596 153 H N -1.081 117.988 119.070 -0.002 0.000 2.547 153 H HA 0.294 4.832 4.556 -0.029 0.000 0.266 153 H C 1.167 176.494 175.328 -0.001 0.000 0.988 153 H CA -0.054 55.993 56.048 -0.002 0.000 1.147 153 H CB 0.108 29.870 29.762 -0.000 0.000 1.365 153 H HN 0.380 nan 8.280 nan 0.000 0.589 154 Q N 2.185 122.191 119.800 0.343 0.000 2.288 154 Q HA 0.164 4.485 4.340 -0.030 0.000 0.258 154 Q C -0.807 175.244 176.000 0.085 0.000 0.957 154 Q CA -0.312 55.618 55.803 0.212 0.000 0.919 154 Q CB 1.173 30.022 28.738 0.184 0.000 1.185 154 Q HN 0.226 nan 8.270 nan 0.000 0.408 155 T N 3.015 117.594 114.554 0.042 0.000 2.829 155 T HA 0.507 4.839 4.350 -0.030 0.000 0.282 155 T C -0.924 173.781 174.700 0.010 0.000 0.990 155 T CA -0.489 61.620 62.100 0.016 0.000 1.028 155 T CB 1.173 70.041 68.868 0.000 0.000 0.951 155 T HN 0.389 nan 8.240 nan 0.000 0.460 156 V N 4.583 124.498 119.914 0.001 0.000 2.656 156 V HA 0.548 4.649 4.120 -0.030 0.000 0.307 156 V C -0.428 175.652 176.094 -0.024 0.000 1.051 156 V CA -0.877 61.425 62.300 0.004 0.000 0.893 156 V CB 1.867 33.708 31.823 0.030 0.000 0.999 156 V HN 0.773 nan 8.190 nan 0.000 0.426 157 I N 5.289 125.845 120.570 -0.022 0.000 2.362 157 I HA 0.520 4.672 4.170 -0.030 0.000 0.289 157 I C -0.736 175.379 176.117 -0.002 0.000 0.994 157 I CA -0.364 60.912 61.300 -0.040 0.000 1.158 157 I CB 1.719 39.713 38.000 -0.009 0.000 1.315 157 I HN 0.419 nan 8.210 nan 0.000 0.451 158 I N 5.566 126.126 120.570 -0.016 0.000 2.404 158 I HA 0.371 4.522 4.170 -0.030 0.000 0.293 158 I C 0.194 176.352 176.117 0.068 0.000 0.992 158 I CA -0.321 60.998 61.300 0.030 0.000 1.149 158 I CB 2.181 40.182 38.000 0.002 0.000 1.315 158 I HN 0.584 nan 8.210 nan 0.000 0.446 159 T N 1.784 116.410 114.554 0.121 0.000 2.908 159 T HA 0.932 5.264 4.350 -0.030 0.000 0.290 159 T C -0.279 174.509 174.700 0.146 0.000 1.034 159 T CA -0.804 61.397 62.100 0.169 0.000 1.010 159 T CB 2.134 71.128 68.868 0.210 0.000 1.068 159 T HN 1.117 nan 8.240 nan 0.000 0.481 160 G N 1.130 110.009 108.800 0.133 0.000 2.326 160 G HA2 0.244 4.186 3.960 -0.030 0.000 0.478 160 G HA3 0.244 4.186 3.960 -0.030 0.000 0.478 160 G C -1.047 173.819 174.900 -0.057 0.000 1.551 160 G CA -1.240 43.897 45.100 0.062 0.000 0.946 160 G HN 0.840 nan 8.290 nan 0.000 0.671 161 R N -0.168 120.265 120.500 -0.111 0.000 2.694 161 R HA 0.468 4.790 4.340 -0.030 0.000 0.268 161 R C 1.456 177.632 176.300 -0.206 0.000 1.061 161 R CA 1.046 57.092 56.100 -0.089 0.000 1.133 161 R CB 0.473 30.779 30.300 0.009 0.000 1.020 161 R HN 2.218 nan 8.270 nan 0.000 0.475 162 G N 1.829 110.566 108.800 -0.106 0.000 2.371 162 G HA2 -0.305 3.636 3.960 -0.030 0.000 0.299 162 G HA3 -0.305 3.636 3.960 -0.030 0.000 0.299 162 G C 0.209 175.043 174.900 -0.110 0.000 1.014 162 G CA 0.264 45.302 45.100 -0.104 0.000 1.097 162 G HN 0.716 nan 8.290 nan 0.000 0.512 163 C N 1.972 121.222 119.300 -0.084 0.000 2.634 163 C HA 0.312 4.754 4.460 -0.030 0.000 0.418 163 C C 1.431 176.405 174.990 -0.026 0.000 1.373 163 C CA -1.020 57.966 59.018 -0.054 0.000 1.756 163 C CB -0.495 27.223 27.740 -0.036 0.000 2.589 163 C HN 0.641 nan 8.230 nan 0.000 0.602 164 H N 5.075 124.095 119.070 -0.085 0.000 3.094 164 H HA -0.015 4.523 4.556 -0.030 0.000 0.320 164 H C 1.482 176.776 175.328 -0.058 0.000 1.000 164 H CA 1.253 57.258 56.048 -0.071 0.000 1.413 164 H CB 0.435 30.150 29.762 -0.078 0.000 1.405 164 H HN 0.903 nan 8.280 nan 0.000 0.586 165 R N 3.392 123.789 120.500 -0.173 0.000 2.105 165 R HA -0.166 4.156 4.340 -0.030 0.000 0.239 165 R C 0.789 177.157 176.300 0.114 0.000 1.135 165 R CA 1.936 58.015 56.100 -0.035 0.000 0.967 165 R CB 0.085 30.323 30.300 -0.103 0.000 0.861 165 R HN 0.629 nan 8.270 nan 0.000 0.442 166 D N 0.527 121.136 120.400 0.347 0.000 2.144 166 D HA -0.134 4.488 4.640 -0.030 0.000 0.199 166 D C 1.914 178.268 176.300 0.090 0.000 0.984 166 D CA 1.179 55.291 54.000 0.187 0.000 0.834 166 D CB -0.115 40.763 40.800 0.129 0.000 0.955 166 D HN 0.362 nan 8.370 nan 0.000 0.465 167 I N 0.349 120.986 120.570 0.112 0.000 2.315 167 I HA -0.195 3.956 4.170 -0.030 0.000 0.248 167 I C 2.230 178.356 176.117 0.014 0.000 1.117 167 I CA 0.559 61.874 61.300 0.025 0.000 1.404 167 I CB -0.059 37.943 38.000 0.003 0.000 1.071 167 I HN -0.009 nan 8.210 nan 0.000 0.419 168 L N 0.174 121.411 121.223 0.023 0.000 2.141 168 L HA -0.206 4.116 4.340 -0.030 0.000 0.209 168 L C 1.924 178.791 176.870 -0.005 0.000 1.094 168 L CA 1.037 55.874 54.840 -0.004 0.000 0.763 168 L CB -0.649 41.404 42.059 -0.010 0.000 0.908 168 L HN 0.248 nan 8.230 nan 0.000 0.437 169 D N -0.051 120.354 120.400 0.008 0.000 2.178 169 D HA -0.135 4.487 4.640 -0.030 0.000 0.202 169 D C 2.067 178.365 176.300 -0.002 0.000 0.974 169 D CA 0.946 54.948 54.000 0.003 0.000 0.841 169 D CB 0.106 40.912 40.800 0.011 0.000 0.953 169 D HN 0.157 nan 8.370 nan 0.000 0.478 170 L N 0.419 121.640 121.223 -0.002 0.000 2.270 170 L HA 0.213 4.535 4.340 -0.030 0.000 0.210 170 L C 0.733 177.595 176.870 -0.013 0.000 1.104 170 L CA 0.287 55.123 54.840 -0.006 0.000 0.804 170 L CB -0.405 41.652 42.059 -0.004 0.000 0.937 170 L HN -0.178 nan 8.230 nan 0.000 0.450 171 A N -0.542 122.265 122.820 -0.022 0.000 2.462 171 A HA 0.046 4.347 4.320 -0.030 0.000 0.243 171 A C 0.894 178.454 177.584 -0.040 0.000 1.076 171 A CA 0.157 52.170 52.037 -0.038 0.000 0.773 171 A CB -0.019 18.947 19.000 -0.056 0.000 1.010 171 A HN 0.405 nan 8.150 nan 0.000 0.493 172 D N 0.511 120.882 120.400 -0.047 0.000 2.183 172 D HA 0.012 4.634 4.640 -0.030 0.000 0.205 172 D C 0.047 176.316 176.300 -0.051 0.000 0.962 172 D CA 1.494 55.470 54.000 -0.041 0.000 0.849 172 D CB 0.207 40.987 40.800 -0.034 0.000 0.978 172 D HN 0.532 nan 8.370 nan 0.000 0.488 173 T N 0.549 115.054 114.554 -0.082 0.000 2.886 173 T HA 0.466 4.798 4.350 -0.030 0.000 0.292 173 T C -0.589 174.030 174.700 -0.134 0.000 1.012 173 T CA -0.561 61.481 62.100 -0.096 0.000 0.982 173 T CB 3.053 71.851 68.868 -0.116 0.000 1.018 173 T HN -0.325 nan 8.240 nan 0.000 0.451 174 V N 2.671 122.528 119.914 -0.095 0.000 2.488 174 V HA 0.521 4.622 4.120 -0.030 0.000 0.293 174 V C -0.420 175.652 176.094 -0.036 0.000 1.027 174 V CA -0.741 61.506 62.300 -0.088 0.000 0.862 174 V CB 1.876 33.667 31.823 -0.054 0.000 1.008 174 V HN 0.945 nan 8.190 nan 0.000 0.428 175 S N 3.582 119.274 115.700 -0.014 0.000 2.449 175 S HA 0.457 4.909 4.470 -0.030 0.000 0.310 175 S C -0.404 174.274 174.600 0.129 0.000 1.096 175 S CA -0.560 57.700 58.200 0.101 0.000 1.095 175 S CB 1.596 64.942 63.200 0.244 0.000 1.007 175 S HN 0.810 nan 8.310 nan 0.000 0.474 176 E N 3.506 123.761 120.200 0.091 0.000 2.092 176 E HA 0.235 4.567 4.350 -0.030 0.000 0.271 176 E C -1.202 175.444 176.600 0.077 0.000 0.919 176 E CA -0.719 55.727 56.400 0.076 0.000 0.760 176 E CB 0.468 30.193 29.700 0.041 0.000 1.106 176 E HN 0.374 nan 8.360 nan 0.000 0.408 177 L N 5.031 126.306 121.223 0.086 0.000 2.536 177 L HA 0.106 4.428 4.340 -0.030 0.000 0.282 177 L C 0.352 177.249 176.870 0.044 0.000 1.147 177 L CA 0.335 55.212 54.840 0.063 0.000 0.936 177 L CB -0.253 41.841 42.059 0.058 0.000 1.279 177 L HN 0.349 nan 8.230 nan 0.000 0.461 178 R N 6.988 127.511 120.500 0.040 0.000 2.254 178 R HA 0.447 4.768 4.340 -0.030 0.000 0.318 178 R C -2.559 173.763 176.300 0.036 0.000 1.031 178 R CA -2.016 54.104 56.100 0.033 0.000 0.905 178 R CB 0.501 30.819 30.300 0.030 0.000 1.050 178 R HN 0.179 nan 8.270 nan 0.000 0.456 179 P HA 0.063 nan 4.420 nan 0.000 0.277 179 P C 0.050 177.394 177.300 0.073 0.000 1.354 179 P CA -0.230 62.903 63.100 0.056 0.000 0.891 179 P CB 1.058 32.786 31.700 0.046 0.000 1.058 180 V N 3.118 123.069 119.914 0.061 0.000 2.488 180 V HA -0.042 4.059 4.120 -0.030 0.000 0.246 180 V C 1.109 177.240 176.094 0.061 0.000 1.046 180 V CA 1.672 64.003 62.300 0.051 0.000 1.053 180 V CB -0.573 31.270 31.823 0.034 0.000 0.679 180 V HN 0.513 nan 8.190 nan 0.000 0.458 181 K N -0.630 119.815 120.400 0.074 0.000 2.551 181 K HA 0.450 4.752 4.320 -0.030 0.000 0.269 181 K C -1.461 175.203 176.600 0.107 0.000 0.949 181 K CA -0.689 55.626 56.287 0.047 0.000 0.849 181 K CB 2.347 34.847 32.500 -0.000 0.000 1.411 181 K HN 0.456 nan 8.250 nan 0.000 0.432 182 H N -0.613 118.458 119.070 0.001 0.000 2.954 182 H HA 0.654 5.191 4.556 -0.031 0.000 0.361 182 H C -1.514 173.812 175.328 -0.004 0.000 1.122 182 H CA -0.871 55.176 56.048 -0.001 0.000 1.217 182 H CB 1.581 31.345 29.762 0.003 0.000 1.776 182 H HN 0.674 nan 8.280 nan 0.000 0.533 183 A N 0.000 122.838 122.820 0.031 0.000 2.254 183 A HA 0.000 4.302 4.320 -0.030 0.000 0.244 183 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 183 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 183 A HN 0.000 nan 8.150 nan 0.000 0.486