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 2bm3_1_A DATA FIRST_RESID 5 DATA SEQUENCE KASSIELKFD RNKGEVGDIL IGTVRINNIK NFAGFQVNIV YDPKVLMAVD DATA SEQUENCE PETGKEFTSS TFPPGRTVLK NNAYGPIQIA DNDPEKGILN FALAYSYIAG DATA SEQUENCE YKETGVAEES GIIAKIGFKI LQKKSTAVKF QDTLSMPGAI SGTQLFDWDG DATA SEQUENCE EVITGYEVIQ PD 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.588 176.600 -0.019 0.000 0.988 5 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 5 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 6 A N 1.525 124.335 122.820 -0.017 0.000 2.477 6 A HA 0.559 4.887 4.320 0.013 0.000 0.246 6 A C 0.457 178.031 177.584 -0.017 0.000 1.078 6 A CA 0.485 52.514 52.037 -0.013 0.000 0.770 6 A CB 0.075 19.070 19.000 -0.009 0.000 1.011 6 A HN 0.620 nan 8.150 nan 0.000 0.494 7 S N 1.305 117.002 115.700 -0.004 0.000 2.523 7 S HA 0.571 5.048 4.470 0.013 0.000 0.275 7 S C 0.286 174.904 174.600 0.031 0.000 1.281 7 S CA 0.111 58.309 58.200 -0.003 0.000 1.050 7 S CB 0.516 63.734 63.200 0.031 0.000 0.937 7 S HN 1.359 nan 8.310 nan 0.000 0.492 8 S N 2.464 118.143 115.700 -0.034 0.000 2.567 8 S HA 0.651 5.129 4.470 0.013 0.000 0.270 8 S C -1.092 173.419 174.600 -0.147 0.000 1.152 8 S CA -0.938 57.255 58.200 -0.011 0.000 0.835 8 S CB 0.949 64.145 63.200 -0.006 0.000 1.115 8 S HN 0.671 nan 8.310 nan 0.000 0.459 9 I N 1.505 121.998 120.570 -0.130 0.000 2.474 9 I HA 0.622 4.800 4.170 0.013 0.000 0.294 9 I C -0.861 175.219 176.117 -0.061 0.000 1.005 9 I CA -0.536 60.634 61.300 -0.217 0.000 1.113 9 I CB 1.414 39.165 38.000 -0.415 0.000 1.289 9 I HN 0.995 nan 8.210 nan 0.000 0.436 10 E N 6.989 127.210 120.200 0.035 0.000 2.293 10 E HA 0.442 4.799 4.350 0.013 0.000 0.270 10 E C -1.796 174.953 176.600 0.248 0.000 0.879 10 E CA -1.006 55.491 56.400 0.162 0.000 0.756 10 E CB 2.669 32.406 29.700 0.061 0.000 1.208 10 E HN 0.455 nan 8.360 nan 0.000 0.428 11 L N 2.431 123.815 121.223 0.269 0.000 2.280 11 L HA 0.462 4.809 4.340 0.013 0.000 0.287 11 L C -1.599 175.275 176.870 0.007 0.000 1.023 11 L CA -0.422 54.424 54.840 0.011 0.000 0.819 11 L CB 0.691 42.573 42.059 -0.295 0.000 1.212 11 L HN 0.532 nan 8.230 nan 0.000 0.420 12 K N 5.330 125.682 120.400 -0.081 0.000 2.345 12 K HA 0.612 4.939 4.320 0.013 0.000 0.255 12 K C -1.287 175.221 176.600 -0.153 0.000 0.934 12 K CA -0.154 56.119 56.287 -0.023 0.000 0.801 12 K CB 1.685 34.173 32.500 -0.021 0.000 1.137 12 K HN 0.262 nan 8.250 nan 0.000 0.424 13 F N 0.901 120.826 119.950 -0.041 0.000 2.458 13 F HA 0.204 4.739 4.527 0.014 0.000 0.330 13 F C 1.090 176.876 175.800 -0.025 0.000 1.082 13 F CA -0.482 57.496 58.000 -0.037 0.000 0.995 13 F CB 1.680 40.642 39.000 -0.064 0.000 1.170 13 F HN 0.622 nan 8.300 nan 0.000 0.478 14 D N 0.820 121.301 120.400 0.135 0.000 2.277 14 D HA -0.007 4.641 4.640 0.013 0.000 0.208 14 D C 0.109 176.463 176.300 0.090 0.000 0.962 14 D CA 0.909 54.958 54.000 0.081 0.000 0.865 14 D CB 0.297 41.120 40.800 0.039 0.000 0.939 14 D HN 0.514 nan 8.370 nan 0.000 0.510 15 R N -0.928 119.650 120.500 0.130 0.000 2.629 15 R HA 0.366 4.713 4.340 0.013 0.000 0.266 15 R C -0.668 175.658 176.300 0.044 0.000 1.051 15 R CA -0.770 55.372 56.100 0.070 0.000 0.895 15 R CB 0.291 30.616 30.300 0.042 0.000 1.246 15 R HN -0.231 nan 8.270 nan 0.000 0.459 16 N N -0.721 117.953 118.700 -0.043 0.000 2.177 16 N HA 0.112 4.860 4.740 0.013 0.000 0.218 16 N C -1.078 174.340 175.510 -0.153 0.000 1.182 16 N CA -0.609 52.338 53.050 -0.171 0.000 0.882 16 N CB 1.092 39.457 38.487 -0.204 0.000 1.052 16 N HN 0.296 nan 8.380 nan 0.000 0.519 17 K N -0.786 119.565 120.400 -0.082 0.000 2.426 17 K HA 0.924 5.252 4.320 0.013 0.000 0.251 17 K C -0.248 176.329 176.600 -0.039 0.000 0.941 17 K CA -0.486 55.760 56.287 -0.068 0.000 0.808 17 K CB 1.831 34.298 32.500 -0.055 0.000 1.265 17 K HN 0.390 nan 8.250 nan 0.000 0.432 18 G N 0.127 108.907 108.800 -0.034 0.000 2.606 18 G HA2 0.479 4.446 3.960 0.013 0.000 0.300 18 G HA3 0.479 4.446 3.960 0.013 0.000 0.300 18 G C -1.403 173.487 174.900 -0.016 0.000 1.360 18 G CA -0.863 44.227 45.100 -0.017 0.000 0.783 18 G HN 0.705 nan 8.290 nan 0.000 0.484 19 E N -0.432 119.763 120.200 -0.009 0.000 2.319 19 E HA 0.523 4.881 4.350 0.013 0.000 0.268 19 E C -0.281 176.316 176.600 -0.005 0.000 1.050 19 E CA -0.769 55.626 56.400 -0.008 0.000 0.878 19 E CB 1.865 31.562 29.700 -0.005 0.000 1.066 19 E HN 0.187 nan 8.360 nan 0.000 0.406 20 V N 2.246 122.158 119.914 -0.004 0.000 2.644 20 V HA 0.176 4.304 4.120 0.013 0.000 0.305 20 V C 1.442 177.537 176.094 0.002 0.000 1.053 20 V CA 1.742 64.042 62.300 -0.001 0.000 1.186 20 V CB -0.108 31.715 31.823 0.000 0.000 0.895 20 V HN 1.083 nan 8.190 nan 0.000 0.490 21 G N 3.715 112.518 108.800 0.005 0.000 2.254 21 G HA2 -0.184 3.784 3.960 0.013 0.000 0.225 21 G HA3 -0.184 3.784 3.960 0.013 0.000 0.225 21 G C -0.035 174.868 174.900 0.005 0.000 1.003 21 G CA 0.013 45.116 45.100 0.005 0.000 0.622 21 G HN 0.670 nan 8.290 nan 0.000 0.507 22 D N 0.501 120.905 120.400 0.006 0.000 2.368 22 D HA 0.518 5.165 4.640 0.013 0.000 0.240 22 D C 0.756 177.065 176.300 0.015 0.000 1.169 22 D CA 0.254 54.259 54.000 0.009 0.000 0.906 22 D CB 0.852 41.657 40.800 0.009 0.000 1.187 22 D HN 0.348 nan 8.370 nan 0.000 0.435 23 I N 1.764 122.345 120.570 0.020 0.000 2.355 23 I HA 0.175 4.352 4.170 0.013 0.000 0.288 23 I C -0.221 175.936 176.117 0.067 0.000 0.999 23 I CA -0.620 60.698 61.300 0.030 0.000 1.163 23 I CB 0.881 38.881 38.000 0.000 0.000 1.316 23 I HN 0.021 nan 8.210 nan 0.000 0.454 24 L N 7.123 128.424 121.223 0.130 0.000 2.305 24 L HA 0.459 4.807 4.340 0.013 0.000 0.281 24 L C -0.182 176.869 176.870 0.302 0.000 1.085 24 L CA -0.399 54.577 54.840 0.227 0.000 0.813 24 L CB 0.919 43.119 42.059 0.235 0.000 1.157 24 L HN 0.471 nan 8.230 nan 0.000 0.436 25 I N 2.571 123.260 120.570 0.199 0.000 2.312 25 I HA 0.315 4.493 4.170 0.013 0.000 0.290 25 I C 0.727 176.686 176.117 -0.263 0.000 1.008 25 I CA -0.201 61.113 61.300 0.022 0.000 1.226 25 I CB 1.457 39.440 38.000 -0.028 0.000 1.371 25 I HN 0.609 nan 8.210 nan 0.000 0.468 26 G N 3.910 112.394 108.800 -0.527 0.000 2.332 26 G HA2 0.528 4.496 3.960 0.013 0.000 0.310 26 G HA3 0.528 4.496 3.960 0.013 0.000 0.310 26 G C -0.518 174.101 174.900 -0.468 0.000 1.123 26 G CA -0.176 44.249 45.100 -1.124 0.000 0.873 26 G HN 0.472 nan 8.290 nan 0.000 0.460 27 T N 1.517 115.838 114.554 -0.389 0.000 2.779 27 T HA 0.424 4.782 4.350 0.013 0.000 0.280 27 T C -0.044 174.577 174.700 -0.131 0.000 0.987 27 T CA -0.269 61.718 62.100 -0.188 0.000 0.966 27 T CB 1.640 70.431 68.868 -0.129 0.000 0.933 27 T HN 0.295 nan 8.240 nan 0.000 0.442 28 V N 4.561 124.438 119.914 -0.062 0.000 2.370 28 V HA 0.591 4.718 4.120 0.013 0.000 0.279 28 V C 0.264 176.331 176.094 -0.046 0.000 1.029 28 V CA -0.714 61.589 62.300 0.006 0.000 0.870 28 V CB 1.164 33.038 31.823 0.085 0.000 0.984 28 V HN 0.702 nan 8.190 nan 0.000 0.451 29 R N 4.339 124.805 120.500 -0.055 0.000 2.744 29 R HA 0.773 5.121 4.340 0.013 0.000 0.279 29 R C -0.980 175.213 176.300 -0.179 0.000 0.977 29 R CA -0.700 55.335 56.100 -0.108 0.000 0.906 29 R CB 1.921 32.176 30.300 -0.074 0.000 1.197 29 R HN 0.823 nan 8.270 nan 0.000 0.463 30 I N 0.371 120.777 120.570 -0.274 0.000 2.648 30 I HA 0.590 4.768 4.170 0.013 0.000 0.304 30 I C -0.997 174.948 176.117 -0.288 0.000 1.009 30 I CA -0.936 60.135 61.300 -0.383 0.000 1.114 30 I CB 2.217 39.787 38.000 -0.717 0.000 1.293 30 I HN 0.421 nan 8.210 nan 0.000 0.449 31 N N 4.052 122.596 118.700 -0.259 0.000 2.454 31 N HA 0.240 4.988 4.740 0.013 0.000 0.291 31 N C -1.211 174.203 175.510 -0.159 0.000 1.079 31 N CA -0.527 52.422 53.050 -0.168 0.000 0.893 31 N CB 1.470 39.893 38.487 -0.108 0.000 1.512 31 N HN 0.760 nan 8.380 nan 0.000 0.497 32 N N 0.947 119.566 118.700 -0.135 0.000 2.725 32 N HA -0.153 4.595 4.740 0.013 0.000 0.251 32 N C -0.739 174.699 175.510 -0.119 0.000 1.031 32 N CA 0.672 53.661 53.050 -0.102 0.000 0.720 32 N CB -0.743 37.704 38.487 -0.065 0.000 0.930 32 N HN 0.537 nan 8.380 nan 0.000 0.543 33 I N 0.633 121.096 120.570 -0.178 0.000 2.291 33 I HA 0.098 4.276 4.170 0.013 0.000 0.290 33 I C 1.174 177.237 176.117 -0.090 0.000 1.050 33 I CA -0.468 60.730 61.300 -0.169 0.000 1.245 33 I CB 0.971 38.775 38.000 -0.326 0.000 1.405 33 I HN 0.009 nan 8.210 nan 0.000 0.478 34 K N 7.281 127.629 120.400 -0.087 0.000 2.436 34 K HA -0.026 4.302 4.320 0.013 0.000 0.282 34 K C 0.273 176.732 176.600 -0.235 0.000 1.044 34 K CA 0.214 56.418 56.287 -0.138 0.000 1.028 34 K CB 0.210 32.647 32.500 -0.104 0.000 0.919 34 K HN 0.524 nan 8.250 nan 0.000 0.474 35 N N 2.335 120.762 118.700 -0.455 0.000 2.741 35 N HA -0.265 4.483 4.740 0.013 0.000 0.250 35 N C -0.519 174.722 175.510 -0.448 0.000 1.115 35 N CA 0.822 53.282 53.050 -0.985 0.000 0.724 35 N CB -1.888 35.763 38.487 -1.393 0.000 1.090 35 N HN 0.533 nan 8.380 nan 0.000 0.558 36 F N 0.848 120.650 119.950 -0.247 0.000 2.612 36 F HA 0.178 4.712 4.527 0.011 0.000 0.389 36 F C 1.274 177.188 175.800 0.191 0.000 1.055 36 F CA 0.748 58.730 58.000 -0.030 0.000 1.232 36 F CB 0.413 39.395 39.000 -0.031 0.000 1.044 36 F HN 0.205 nan 8.300 nan 0.000 0.560 37 A N 3.956 126.568 122.820 -0.347 0.000 2.600 37 A HA 0.672 4.999 4.320 0.013 0.000 0.252 37 A C 0.491 177.766 177.584 -0.514 0.000 1.200 37 A CA 0.431 52.352 52.037 -0.193 0.000 0.981 37 A CB -0.337 18.831 19.000 0.281 0.000 1.207 37 A HN 1.328 nan 8.150 nan 0.000 0.577 38 G N -0.795 107.559 108.800 -0.744 0.000 2.356 38 G HA2 0.584 4.552 3.960 0.013 0.000 0.294 38 G HA3 0.584 4.552 3.960 0.013 0.000 0.294 38 G C -1.156 173.833 174.900 0.147 0.000 1.423 38 G CA 0.035 44.954 45.100 -0.303 0.000 0.806 38 G HN 1.265 nan 8.290 nan 0.000 0.527 39 F N -1.901 118.203 119.950 0.256 0.000 2.713 39 F HA 0.873 5.408 4.527 0.012 0.000 0.311 39 F C -1.188 174.804 175.800 0.319 0.000 1.141 39 F CA -1.149 57.011 58.000 0.268 0.000 0.939 39 F CB 2.021 41.173 39.000 0.253 0.000 1.325 39 F HN 0.707 nan 8.300 nan 0.000 0.453 40 Q N 2.376 122.412 119.800 0.394 0.000 2.331 40 Q HA 0.740 5.088 4.340 0.013 0.000 0.272 40 Q C -1.950 174.189 176.000 0.231 0.000 1.062 40 Q CA -0.980 54.972 55.803 0.248 0.000 0.806 40 Q CB 3.028 31.897 28.738 0.219 0.000 1.312 40 Q HN 1.128 nan 8.270 nan 0.000 0.431 41 V N 0.542 120.496 119.914 0.068 0.000 3.040 41 V HA 0.701 4.829 4.120 0.013 0.000 0.312 41 V C -1.357 174.700 176.094 -0.063 0.000 1.115 41 V CA -0.899 61.401 62.300 0.001 0.000 0.998 41 V CB 2.157 34.001 31.823 0.034 0.000 1.042 41 V HN 0.899 nan 8.190 nan 0.000 0.433 42 N N 2.151 120.913 118.700 0.103 0.000 2.448 42 N HA 0.589 5.337 4.740 0.013 0.000 0.279 42 N C -1.725 173.902 175.510 0.195 0.000 1.025 42 N CA -0.411 52.711 53.050 0.121 0.000 0.898 42 N CB 1.827 40.383 38.487 0.114 0.000 1.303 42 N HN 0.831 nan 8.380 nan 0.000 0.495 43 I N 3.044 123.726 120.570 0.185 0.000 2.509 43 I HA 0.370 4.548 4.170 0.013 0.000 0.293 43 I C -0.020 176.231 176.117 0.224 0.000 1.020 43 I CA -1.026 60.371 61.300 0.162 0.000 1.088 43 I CB 2.036 40.126 38.000 0.149 0.000 1.267 43 I HN 0.227 nan 8.210 nan 0.000 0.430 44 V N 3.948 123.963 119.914 0.168 0.000 2.960 44 V HA 0.778 4.906 4.120 0.013 0.000 0.315 44 V C -1.225 174.986 176.094 0.195 0.000 1.087 44 V CA -0.597 61.785 62.300 0.137 0.000 0.982 44 V CB 1.736 33.582 31.823 0.039 0.000 1.039 44 V HN 0.795 nan 8.190 nan 0.000 0.437 45 Y N -0.556 119.765 120.300 0.035 0.000 2.689 45 Y HA 0.743 5.301 4.550 0.013 0.000 0.333 45 Y C -1.301 174.610 175.900 0.017 0.000 1.208 45 Y CA -1.159 56.940 58.100 -0.001 0.000 1.055 45 Y CB 1.309 39.792 38.460 0.038 0.000 1.304 45 Y HN 0.677 nan 8.280 nan 0.000 0.455 46 D N 3.019 123.492 120.400 0.123 0.000 2.347 46 D HA 0.326 4.974 4.640 0.013 0.000 0.235 46 D C -1.947 174.420 176.300 0.112 0.000 1.149 46 D CA -2.715 51.302 54.000 0.028 0.000 0.850 46 D CB 1.740 42.556 40.800 0.026 0.000 1.061 46 D HN 0.413 nan 8.370 nan 0.000 0.487 47 P HA -0.005 nan 4.420 nan 0.000 0.241 47 P C 0.621 177.985 177.300 0.106 0.000 1.191 47 P CA 0.465 63.628 63.100 0.104 0.000 0.771 47 P CB 0.454 32.135 31.700 -0.031 0.000 0.929 48 K N -0.466 119.971 120.400 0.062 0.000 2.228 48 K HA 0.043 4.370 4.320 0.013 0.000 0.202 48 K C 1.692 178.326 176.600 0.056 0.000 1.051 48 K CA 0.855 57.170 56.287 0.047 0.000 0.960 48 K CB -0.005 32.509 32.500 0.024 0.000 0.743 48 K HN 0.046 nan 8.250 nan 0.000 0.458 49 V N 0.673 120.631 119.914 0.073 0.000 3.048 49 V HA 0.141 4.268 4.120 0.013 0.000 0.241 49 V C 0.675 176.814 176.094 0.076 0.000 1.129 49 V CA 0.411 62.744 62.300 0.055 0.000 1.128 49 V CB 0.157 31.996 31.823 0.027 0.000 0.849 49 V HN 0.092 nan 8.190 nan 0.000 0.475 50 L N 0.653 121.967 121.223 0.151 0.000 2.381 50 L HA 0.626 4.974 4.340 0.013 0.000 0.268 50 L C -0.766 176.235 176.870 0.218 0.000 0.997 50 L CA -0.269 54.670 54.840 0.165 0.000 0.818 50 L CB 2.257 44.413 42.059 0.160 0.000 1.310 50 L HN 0.189 nan 8.230 nan 0.000 0.416 51 M N 2.504 122.158 119.600 0.091 0.000 2.243 51 M HA 0.640 5.128 4.480 0.013 0.000 0.324 51 M C -0.628 175.523 176.300 -0.249 0.000 1.031 51 M CA -0.493 54.822 55.300 0.025 0.000 0.949 51 M CB 1.835 34.448 32.600 0.023 0.000 1.615 51 M HN 0.717 nan 8.290 nan 0.000 0.430 52 A N 4.885 127.436 122.820 -0.447 0.000 2.451 52 A HA 0.552 4.880 4.320 0.013 0.000 0.266 52 A C -0.405 176.706 177.584 -0.790 0.000 1.119 52 A CA -0.324 51.122 52.037 -0.986 0.000 0.786 52 A CB -0.264 18.110 19.000 -1.043 0.000 1.061 52 A HN 1.008 nan 8.150 nan 0.000 0.503 53 V N 0.471 119.875 119.914 -0.850 0.000 3.130 53 V HA 0.612 4.740 4.120 0.013 0.000 0.310 53 V C -0.520 175.416 176.094 -0.263 0.000 1.158 53 V CA -1.055 61.022 62.300 -0.371 0.000 1.029 53 V CB 1.663 33.377 31.823 -0.181 0.000 1.057 53 V HN 0.819 nan 8.190 nan 0.000 0.436 54 D N 2.550 122.997 120.400 0.079 0.000 2.425 54 D HA 0.368 5.016 4.640 0.013 0.000 0.247 54 D C -1.677 174.617 176.300 -0.011 0.000 1.147 54 D CA -1.113 52.962 54.000 0.124 0.000 0.879 54 D CB 1.865 42.730 40.800 0.109 0.000 1.179 54 D HN 0.428 nan 8.370 nan 0.000 0.456 55 P HA -0.173 nan 4.420 nan 0.000 0.216 55 P C 0.879 178.167 177.300 -0.021 0.000 1.150 55 P CA 0.861 63.933 63.100 -0.047 0.000 0.843 55 P CB 0.249 31.921 31.700 -0.046 0.000 0.787 56 E N -1.297 118.899 120.200 -0.007 0.000 2.075 56 E HA -0.056 4.302 4.350 0.013 0.000 0.190 56 E C 1.952 178.552 176.600 0.000 0.000 0.969 56 E CA 1.760 58.159 56.400 -0.002 0.000 0.815 56 E CB -0.594 29.107 29.700 0.002 0.000 0.776 56 E HN 0.278 nan 8.360 nan 0.000 0.457 57 T N -3.509 111.048 114.554 0.005 0.000 3.051 57 T HA 0.196 4.553 4.350 0.013 0.000 0.255 57 T C 1.510 176.213 174.700 0.005 0.000 1.085 57 T CA 1.084 63.188 62.100 0.007 0.000 1.109 57 T CB 0.347 69.222 68.868 0.012 0.000 0.921 57 T HN 0.221 nan 8.240 nan 0.000 0.488 58 G N 1.094 109.894 108.800 -0.001 0.000 2.162 58 G HA2 -0.082 3.886 3.960 0.013 0.000 0.260 58 G HA3 -0.082 3.886 3.960 0.013 0.000 0.260 58 G C 0.249 175.151 174.900 0.003 0.000 0.976 58 G CA 0.482 45.575 45.100 -0.011 0.000 0.655 58 G HN 1.109 nan 8.290 nan 0.000 0.533 59 K N 0.854 121.270 120.400 0.026 0.000 2.379 59 K HA 0.603 4.931 4.320 0.013 0.000 0.284 59 K C 0.494 177.145 176.600 0.085 0.000 1.044 59 K CA 0.482 56.796 56.287 0.045 0.000 0.974 59 K CB 0.352 32.878 32.500 0.042 0.000 0.962 59 K HN 0.658 nan 8.250 nan 0.000 0.474 60 E N 1.735 121.978 120.200 0.072 0.000 2.529 60 E HA 0.036 4.394 4.350 0.013 0.000 0.259 60 E C -0.748 175.983 176.600 0.219 0.000 0.966 60 E CA -0.208 56.254 56.400 0.103 0.000 0.937 60 E CB 0.088 29.832 29.700 0.074 0.000 0.923 60 E HN 0.436 nan 8.360 nan 0.000 0.468 61 F N 2.548 122.465 119.950 -0.055 0.000 2.563 61 F HA 0.016 4.550 4.527 0.012 0.000 0.363 61 F C 1.299 177.100 175.800 0.002 0.000 1.123 61 F CA -0.108 57.866 58.000 -0.044 0.000 1.307 61 F CB 0.633 39.593 39.000 -0.067 0.000 1.115 61 F HN 0.392 nan 8.300 nan 0.000 0.592 62 T N -1.732 112.886 114.554 0.107 0.000 2.844 62 T HA 0.330 4.688 4.350 0.013 0.000 0.274 62 T C 1.184 175.926 174.700 0.069 0.000 0.991 62 T CA -0.022 62.127 62.100 0.082 0.000 0.983 62 T CB 0.947 69.838 68.868 0.038 0.000 1.310 62 T HN 0.435 nan 8.240 nan 0.000 0.596 63 S N 0.510 116.250 115.700 0.067 0.000 2.399 63 S HA -0.122 4.356 4.470 0.013 0.000 0.231 63 S C 1.917 176.551 174.600 0.058 0.000 1.022 63 S CA 1.191 59.437 58.200 0.076 0.000 0.983 63 S CB -1.040 62.201 63.200 0.067 0.000 0.803 63 S HN 1.003 nan 8.310 nan 0.000 0.480 64 S N 0.216 115.929 115.700 0.021 0.000 2.577 64 S HA 0.184 4.662 4.470 0.013 0.000 0.219 64 S C 0.318 174.896 174.600 -0.037 0.000 0.962 64 S CA -0.478 57.731 58.200 0.014 0.000 0.921 64 S CB -0.513 62.693 63.200 0.010 0.000 0.789 64 S HN 0.335 nan 8.310 nan 0.000 0.497 65 T N 3.468 117.937 114.554 -0.142 0.000 2.752 65 T HA 0.294 4.652 4.350 0.013 0.000 0.295 65 T C -0.768 173.690 174.700 -0.405 0.000 0.923 65 T CA -0.128 61.749 62.100 -0.371 0.000 1.112 65 T CB -0.241 68.159 68.868 -0.780 0.000 0.884 65 T HN 0.388 nan 8.240 nan 0.000 0.525 66 F N 7.093 126.821 119.950 -0.371 0.000 2.411 66 F HA 0.406 4.940 4.527 0.012 0.000 0.350 66 F C -1.858 173.684 175.800 -0.429 0.000 1.114 66 F CA -2.547 55.258 58.000 -0.325 0.000 1.135 66 F CB 0.912 39.824 39.000 -0.147 0.000 1.120 66 F HN 0.344 nan 8.300 nan 0.000 0.495 67 P HA 0.183 nan 4.420 nan 0.000 0.271 67 P C -2.748 174.440 177.300 -0.187 0.000 1.218 67 P CA -1.031 61.749 63.100 -0.534 0.000 0.780 67 P CB 0.271 31.596 31.700 -0.626 0.000 0.901 68 P HA 0.206 nan 4.420 nan 0.000 0.282 68 P C 0.597 177.918 177.300 0.036 0.000 1.287 68 P CA 0.079 63.201 63.100 0.036 0.000 0.792 68 P CB 0.476 32.190 31.700 0.022 0.000 1.163 69 G N -0.892 107.942 108.800 0.057 0.000 2.195 69 G HA2 -0.189 3.779 3.960 0.013 0.000 0.224 69 G HA3 -0.189 3.779 3.960 0.013 0.000 0.224 69 G C 0.334 175.270 174.900 0.060 0.000 0.990 69 G CA 0.154 45.278 45.100 0.040 0.000 0.639 69 G HN 0.918 nan 8.290 nan 0.000 0.514 70 R N 0.225 120.791 120.500 0.110 0.000 2.734 70 R HA 0.502 4.850 4.340 0.013 0.000 0.266 70 R C 1.075 177.436 176.300 0.102 0.000 1.044 70 R CA 0.845 57.023 56.100 0.129 0.000 1.128 70 R CB 0.329 30.762 30.300 0.222 0.000 1.010 70 R HN 0.469 nan 8.270 nan 0.000 0.461 71 T N -1.587 113.023 114.554 0.093 0.000 3.040 71 T HA 0.218 4.576 4.350 0.013 0.000 0.266 71 T C 0.526 175.293 174.700 0.111 0.000 1.005 71 T CA 0.069 62.220 62.100 0.085 0.000 0.906 71 T CB 0.041 68.943 68.868 0.058 0.000 1.082 71 T HN 0.498 nan 8.240 nan 0.000 0.531 72 V N -2.003 117.996 119.914 0.141 0.000 3.158 72 V HA 0.645 4.773 4.120 0.013 0.000 0.311 72 V C 0.264 176.448 176.094 0.151 0.000 1.181 72 V CA -1.778 60.626 62.300 0.174 0.000 1.054 72 V CB 1.352 33.307 31.823 0.220 0.000 1.085 72 V HN 0.219 nan 8.190 nan 0.000 0.446 73 L N -0.907 120.350 121.223 0.057 0.000 3.634 73 L HA -0.190 4.157 4.340 0.013 0.000 0.423 73 L C 1.095 177.972 176.870 0.012 0.000 1.253 73 L CA 0.946 55.620 54.840 -0.276 0.000 0.885 73 L CB -1.429 40.435 42.059 -0.325 0.000 1.789 73 L HN 0.951 nan 8.230 nan 0.000 0.904 74 K N -0.906 119.610 120.400 0.194 0.000 2.374 74 K HA 0.151 4.479 4.320 0.013 0.000 0.202 74 K C 0.824 177.535 176.600 0.186 0.000 1.040 74 K CA -0.336 56.050 56.287 0.165 0.000 1.085 74 K CB 0.381 32.954 32.500 0.122 0.000 0.873 74 K HN 0.197 nan 8.250 nan 0.000 0.539 75 N N 2.126 121.001 118.700 0.291 0.000 2.399 75 N HA 0.042 4.790 4.740 0.013 0.000 0.259 75 N C -0.010 175.461 175.510 -0.064 0.000 1.160 75 N CA 0.283 53.377 53.050 0.073 0.000 0.946 75 N CB 0.441 38.951 38.487 0.040 0.000 1.156 75 N HN 0.122 nan 8.380 nan 0.000 0.489 76 N N 2.268 120.919 118.700 -0.082 0.000 2.443 76 N HA -0.117 4.630 4.740 0.013 0.000 0.184 76 N C 1.275 176.665 175.510 -0.201 0.000 1.037 76 N CA 0.797 53.789 53.050 -0.096 0.000 0.896 76 N CB 0.150 38.597 38.487 -0.066 0.000 0.959 76 N HN 0.609 nan 8.380 nan 0.000 0.442 77 A N -0.098 122.491 122.820 -0.385 0.000 2.172 77 A HA -0.093 4.234 4.320 0.013 0.000 0.216 77 A C 0.503 177.774 177.584 -0.522 0.000 1.154 77 A CA 0.972 52.707 52.037 -0.503 0.000 0.701 77 A CB -0.267 18.323 19.000 -0.683 0.000 0.789 77 A HN 0.351 nan 8.150 nan 0.000 0.465 78 Y N -1.094 119.072 120.300 -0.224 0.000 2.612 78 Y HA 0.424 4.982 4.550 0.013 0.000 0.250 78 Y C 1.413 177.225 175.900 -0.146 0.000 1.175 78 Y CA -0.941 56.967 58.100 -0.321 0.000 1.205 78 Y CB -0.388 37.392 38.460 -1.133 0.000 1.201 78 Y HN 0.327 nan 8.280 nan 0.000 0.532 79 G N 2.078 110.903 108.800 0.042 0.000 2.324 79 G HA2 -0.219 3.749 3.960 0.013 0.000 0.292 79 G HA3 -0.219 3.749 3.960 0.013 0.000 0.292 79 G C -2.589 172.413 174.900 0.170 0.000 1.079 79 G CA -0.660 44.492 45.100 0.087 0.000 1.026 79 G HN 0.128 nan 8.290 nan 0.000 0.506 80 P HA 0.377 nan 4.420 nan 0.000 0.268 80 P C 0.219 177.512 177.300 -0.012 0.000 1.204 80 P CA 0.216 63.410 63.100 0.156 0.000 0.768 80 P CB 1.000 32.775 31.700 0.124 0.000 0.842 81 I N 3.110 123.633 120.570 -0.079 0.000 2.418 81 I HA 0.251 4.429 4.170 0.013 0.000 0.287 81 I C 0.455 176.440 176.117 -0.220 0.000 1.008 81 I CA -0.646 60.578 61.300 -0.127 0.000 1.104 81 I CB 1.827 39.774 38.000 -0.089 0.000 1.264 81 I HN 0.172 nan 8.210 nan 0.000 0.438 82 Q N 5.983 125.597 119.800 -0.310 0.000 2.241 82 Q HA 0.609 4.957 4.340 0.013 0.000 0.254 82 Q C -0.994 174.897 176.000 -0.182 0.000 0.917 82 Q CA -0.594 54.915 55.803 -0.490 0.000 0.919 82 Q CB 2.535 30.751 28.738 -0.870 0.000 1.237 82 Q HN 0.414 nan 8.270 nan 0.000 0.434 83 I N 1.644 122.219 120.570 0.008 0.000 2.499 83 I HA 0.556 4.734 4.170 0.013 0.000 0.288 83 I C -0.732 175.566 176.117 0.301 0.000 1.048 83 I CA -0.597 60.769 61.300 0.110 0.000 1.062 83 I CB 1.463 39.500 38.000 0.062 0.000 1.238 83 I HN 0.622 nan 8.210 nan 0.000 0.426 84 A N 3.971 126.949 122.820 0.262 0.000 2.350 84 A HA 0.736 5.064 4.320 0.013 0.000 0.324 84 A C -0.679 177.013 177.584 0.179 0.000 1.118 84 A CA -0.327 51.879 52.037 0.280 0.000 0.783 84 A CB 1.337 20.468 19.000 0.219 0.000 1.236 84 A HN 0.655 nan 8.150 nan 0.000 0.457 85 D N 1.365 121.880 120.400 0.191 0.000 2.968 85 D HA 0.159 4.807 4.640 0.013 0.000 0.301 85 D C -0.793 175.602 176.300 0.158 0.000 1.226 85 D CA -0.311 53.774 54.000 0.141 0.000 0.746 85 D CB -0.107 40.762 40.800 0.115 0.000 1.278 85 D HN 0.463 nan 8.370 nan 0.000 0.544 86 N N 0.639 119.444 118.700 0.175 0.000 2.445 86 N HA 0.225 4.973 4.740 0.013 0.000 0.264 86 N C -0.505 175.095 175.510 0.150 0.000 1.227 86 N CA -0.042 53.131 53.050 0.204 0.000 0.963 86 N CB 1.004 39.643 38.487 0.253 0.000 1.188 86 N HN 0.209 nan 8.380 nan 0.000 0.491 87 D N 0.228 120.713 120.400 0.142 0.000 2.443 87 D HA 0.303 4.951 4.640 0.013 0.000 0.281 87 D C -2.012 174.342 176.300 0.090 0.000 1.210 87 D CA -1.870 52.187 54.000 0.096 0.000 0.875 87 D CB 0.983 41.819 40.800 0.060 0.000 1.125 87 D HN 0.104 nan 8.370 nan 0.000 0.503 88 P HA -0.089 nan 4.420 nan 0.000 0.218 88 P C 1.193 178.542 177.300 0.082 0.000 1.149 88 P CA 0.698 63.907 63.100 0.181 0.000 0.817 88 P CB 0.481 32.316 31.700 0.226 0.000 0.785 89 E N 0.074 120.308 120.200 0.057 0.000 2.265 89 E HA -0.165 4.193 4.350 0.013 0.000 0.196 89 E C 1.133 177.722 176.600 -0.019 0.000 0.996 89 E CA 0.903 57.320 56.400 0.028 0.000 0.832 89 E CB -0.098 29.621 29.700 0.032 0.000 0.756 89 E HN 0.225 nan 8.360 nan 0.000 0.491 90 K N -0.962 119.412 120.400 -0.043 0.000 2.372 90 K HA 0.135 4.462 4.320 0.013 0.000 0.200 90 K C 0.494 176.975 176.600 -0.197 0.000 1.022 90 K CA 0.430 56.669 56.287 -0.080 0.000 1.125 90 K CB 1.079 33.555 32.500 -0.040 0.000 0.855 90 K HN 0.176 nan 8.250 nan 0.000 0.524 91 G N 2.401 110.986 108.800 -0.358 0.000 2.272 91 G HA2 -0.252 3.715 3.960 0.013 0.000 0.280 91 G HA3 -0.252 3.715 3.960 0.013 0.000 0.280 91 G C -0.180 174.312 174.900 -0.680 0.000 1.067 91 G CA 0.012 44.509 45.100 -1.006 0.000 0.902 91 G HN 0.275 nan 8.290 nan 0.000 0.500 92 I N -0.146 120.300 120.570 -0.208 0.000 2.466 92 I HA 0.515 4.693 4.170 0.013 0.000 0.289 92 I C 0.275 176.544 176.117 0.254 0.000 1.026 92 I CA -0.971 60.363 61.300 0.056 0.000 1.078 92 I CB 1.805 39.838 38.000 0.055 0.000 1.249 92 I HN -0.032 nan 8.210 nan 0.000 0.429 93 L N 6.262 127.702 121.223 0.361 0.000 2.322 93 L HA 0.572 4.920 4.340 0.013 0.000 0.281 93 L C -0.423 176.654 176.870 0.344 0.000 1.014 93 L CA -0.504 54.598 54.840 0.437 0.000 0.815 93 L CB 1.616 44.013 42.059 0.563 0.000 1.247 93 L HN 0.578 nan 8.230 nan 0.000 0.421 94 N N 4.054 122.965 118.700 0.352 0.000 2.519 94 N HA 0.494 5.242 4.740 0.013 0.000 0.291 94 N C -1.688 173.995 175.510 0.288 0.000 1.107 94 N CA -0.235 52.930 53.050 0.192 0.000 0.904 94 N CB 1.964 40.539 38.487 0.147 0.000 1.500 94 N HN 0.468 nan 8.380 nan 0.000 0.510 95 F N 0.866 120.935 119.950 0.200 0.000 2.668 95 F HA 0.921 5.455 4.527 0.012 0.000 0.309 95 F C -1.343 174.596 175.800 0.232 0.000 1.117 95 F CA -1.041 57.079 58.000 0.200 0.000 0.951 95 F CB 1.145 40.183 39.000 0.063 0.000 1.323 95 F HN 0.399 nan 8.300 nan 0.000 0.451 96 A N 2.040 125.062 122.820 0.336 0.000 2.572 96 A HA 0.904 5.231 4.320 0.013 0.000 0.295 96 A C -2.389 175.090 177.584 -0.175 0.000 1.072 96 A CA -0.804 51.163 52.037 -0.117 0.000 0.691 96 A CB 2.002 20.974 19.000 -0.046 0.000 1.291 96 A HN 1.711 nan 8.150 nan 0.000 0.404 97 L N 0.405 121.232 121.223 -0.660 0.000 2.549 97 L HA 0.903 5.251 4.340 0.013 0.000 0.259 97 L C -0.715 175.910 176.870 -0.409 0.000 0.934 97 L CA 0.392 54.972 54.840 -0.433 0.000 0.865 97 L CB 1.664 43.569 42.059 -0.256 0.000 1.352 97 L HN 1.952 nan 8.230 nan 0.000 0.410 98 A N 2.800 125.451 122.820 -0.282 0.000 2.594 98 A HA 0.711 5.039 4.320 0.013 0.000 0.295 98 A C -1.993 175.507 177.584 -0.140 0.000 1.071 98 A CA -0.501 51.385 52.037 -0.251 0.000 0.685 98 A CB 0.918 19.791 19.000 -0.212 0.000 1.285 98 A HN 0.530 nan 8.150 nan 0.000 0.405 99 Y N 1.512 121.739 120.300 -0.122 0.000 2.442 99 Y HA 0.237 4.794 4.550 0.011 0.000 0.330 99 Y C 1.788 177.681 175.900 -0.011 0.000 1.129 99 Y CA 0.080 58.141 58.100 -0.065 0.000 1.365 99 Y CB 1.062 39.446 38.460 -0.127 0.000 1.233 99 Y HN 0.688 nan 8.280 nan 0.000 0.529 100 S N 2.082 117.899 115.700 0.195 0.000 2.377 100 S HA -0.169 4.309 4.470 0.013 0.000 0.223 100 S C 0.724 175.455 174.600 0.218 0.000 1.030 100 S CA 0.589 58.871 58.200 0.137 0.000 0.970 100 S CB -0.302 62.952 63.200 0.089 0.000 0.830 100 S HN 0.599 nan 8.310 nan 0.000 0.473 101 Y N 2.218 122.565 120.300 0.078 0.000 2.830 101 Y HA 0.366 4.925 4.550 0.015 0.000 0.371 101 Y C 0.931 176.885 175.900 0.091 0.000 1.246 101 Y CA -2.069 56.074 58.100 0.070 0.000 1.890 101 Y CB -1.035 37.471 38.460 0.076 0.000 1.995 101 Y HN 0.059 nan 8.280 nan 0.000 0.430 102 I N 1.531 122.150 120.570 0.082 0.000 2.361 102 I HA -0.258 3.920 4.170 0.013 0.000 0.251 102 I C 2.273 178.281 176.117 -0.181 0.000 1.133 102 I CA 1.740 63.082 61.300 0.070 0.000 1.413 102 I CB -0.338 37.748 38.000 0.144 0.000 1.073 102 I HN 0.491 nan 8.210 nan 0.000 0.424 103 A N -0.092 122.545 122.820 -0.305 0.000 1.877 103 A HA -0.103 4.225 4.320 0.013 0.000 0.216 103 A C 2.441 179.639 177.584 -0.643 0.000 1.186 103 A CA 1.727 53.517 52.037 -0.412 0.000 0.620 103 A CB -1.600 17.240 19.000 -0.268 0.000 0.822 103 A HN 0.460 nan 8.150 nan 0.000 0.443 104 G N -1.976 106.097 108.800 -1.211 0.000 2.408 104 G HA2 -0.218 3.749 3.960 0.013 0.000 0.217 104 G HA3 -0.218 3.749 3.960 0.013 0.000 0.217 104 G C 1.552 176.163 174.900 -0.481 0.000 1.150 104 G CA 1.204 45.773 45.100 -0.885 0.000 0.776 104 G HN 0.510 nan 8.290 nan 0.000 0.542 105 Y N 1.483 121.282 120.300 -0.836 0.000 2.145 105 Y HA -0.069 4.490 4.550 0.015 0.000 0.286 105 Y C 2.668 178.140 175.900 -0.713 0.000 1.145 105 Y CA 1.936 59.395 58.100 -1.068 0.000 1.148 105 Y CB -0.350 37.655 38.460 -0.758 0.000 0.981 105 Y HN 0.198 nan 8.280 nan 0.000 0.507 106 K N 0.318 120.195 120.400 -0.873 0.000 2.057 106 K HA -0.218 4.110 4.320 0.013 0.000 0.206 106 K C 2.222 178.194 176.600 -1.046 0.000 1.050 106 K CA 1.525 56.855 56.287 -1.596 0.000 0.935 106 K CB -0.302 31.349 32.500 -1.416 0.000 0.715 106 K HN 0.465 nan 8.250 nan 0.000 0.439 107 E N -0.075 119.748 120.200 -0.628 0.000 2.130 107 E HA -0.215 4.142 4.350 0.013 0.000 0.196 107 E C 1.717 178.143 176.600 -0.290 0.000 0.998 107 E CA 1.578 57.746 56.400 -0.387 0.000 0.806 107 E CB -0.074 29.464 29.700 -0.269 0.000 0.738 107 E HN 0.274 nan 8.360 nan 0.000 0.459 108 T N -1.368 113.028 114.554 -0.264 0.000 2.833 108 T HA -0.094 4.264 4.350 0.013 0.000 0.269 108 T C 1.341 175.964 174.700 -0.130 0.000 1.054 108 T CA 1.926 63.956 62.100 -0.117 0.000 1.135 108 T CB -0.472 68.410 68.868 0.023 0.000 0.869 108 T HN 0.539 nan 8.240 nan 0.000 0.466 109 G N -0.144 108.481 108.800 -0.291 0.000 2.184 109 G HA2 -0.220 3.748 3.960 0.013 0.000 0.264 109 G HA3 -0.220 3.748 3.960 0.013 0.000 0.264 109 G C 0.329 175.315 174.900 0.144 0.000 0.975 109 G CA 0.387 45.394 45.100 -0.154 0.000 0.642 109 G HN 0.881 nan 8.290 nan 0.000 0.536 110 V N 1.097 121.103 119.914 0.153 0.000 2.328 110 V HA 0.795 4.923 4.120 0.013 0.000 0.278 110 V C 0.493 176.768 176.094 0.301 0.000 1.021 110 V CA 0.122 62.555 62.300 0.221 0.000 0.838 110 V CB 0.867 32.802 31.823 0.186 0.000 0.999 110 V HN 1.340 nan 8.190 nan 0.000 0.447 111 A N 5.249 128.182 122.820 0.187 0.000 2.301 111 A HA 0.653 4.981 4.320 0.013 0.000 0.312 111 A C 0.032 177.734 177.584 0.196 0.000 1.182 111 A CA -0.604 51.459 52.037 0.044 0.000 0.826 111 A CB 0.493 19.214 19.000 -0.464 0.000 1.134 111 A HN 0.868 nan 8.150 nan 0.000 0.501 112 E N 2.073 122.503 120.200 0.383 0.000 1.936 112 E HA 0.146 4.504 4.350 0.013 0.000 0.267 112 E C -0.290 176.461 176.600 0.252 0.000 1.076 112 E CA -0.010 56.582 56.400 0.320 0.000 0.870 112 E CB 0.529 30.463 29.700 0.390 0.000 1.093 112 E HN 0.752 nan 8.360 nan 0.000 0.411 113 E N 0.884 121.140 120.200 0.093 0.000 2.452 113 E HA 0.072 4.430 4.350 0.013 0.000 0.197 113 E C -0.189 176.328 176.600 -0.138 0.000 1.022 113 E CA 0.204 56.593 56.400 -0.018 0.000 0.890 113 E CB 0.669 30.342 29.700 -0.045 0.000 0.918 113 E HN 0.133 nan 8.360 nan 0.000 0.496 114 S N -0.437 115.206 115.700 -0.095 0.000 2.546 114 S HA 0.742 5.220 4.470 0.013 0.000 0.274 114 S C -0.242 174.309 174.600 -0.081 0.000 1.121 114 S CA -0.407 57.717 58.200 -0.127 0.000 0.887 114 S CB 2.244 65.397 63.200 -0.079 0.000 1.094 114 S HN 0.313 nan 8.310 nan 0.000 0.474 115 G N 0.877 109.614 108.800 -0.106 0.000 2.359 115 G HA2 0.295 4.263 3.960 0.013 0.000 0.293 115 G HA3 0.295 4.263 3.960 0.013 0.000 0.293 115 G C -1.937 172.923 174.900 -0.067 0.000 1.300 115 G CA -1.015 44.055 45.100 -0.049 0.000 0.888 115 G HN 0.672 nan 8.290 nan 0.000 0.541 116 I N 1.281 121.839 120.570 -0.020 0.000 2.365 116 I HA 0.348 4.526 4.170 0.013 0.000 0.291 116 I C 1.508 177.632 176.117 0.012 0.000 1.004 116 I CA -0.538 60.750 61.300 -0.021 0.000 1.311 116 I CB 1.404 39.402 38.000 -0.003 0.000 1.401 116 I HN 0.603 nan 8.210 nan 0.000 0.491 117 I N 2.679 123.233 120.570 -0.027 0.000 4.035 117 I HA 0.604 4.781 4.170 0.013 0.000 0.321 117 I C 0.617 176.798 176.117 0.106 0.000 1.289 117 I CA -0.006 61.315 61.300 0.035 0.000 1.236 117 I CB 0.441 38.297 38.000 -0.240 0.000 1.076 117 I HN 0.506 nan 8.210 nan 0.000 0.418 118 A N 1.034 123.871 122.820 0.029 0.000 2.594 118 A HA 0.692 5.020 4.320 0.013 0.000 0.296 118 A C -1.391 176.165 177.584 -0.048 0.000 1.061 118 A CA -0.735 51.288 52.037 -0.022 0.000 0.689 118 A CB 1.381 20.344 19.000 -0.061 0.000 1.280 118 A HN 0.141 nan 8.150 nan 0.000 0.406 119 K N 1.082 121.440 120.400 -0.070 0.000 2.397 119 K HA 0.731 5.059 4.320 0.013 0.000 0.253 119 K C -1.554 174.977 176.600 -0.116 0.000 0.932 119 K CA -0.327 55.907 56.287 -0.089 0.000 0.795 119 K CB 2.156 34.619 32.500 -0.062 0.000 1.159 119 K HN 0.583 nan 8.250 nan 0.000 0.424 120 I N 1.315 121.773 120.570 -0.187 0.000 2.499 120 I HA 0.265 4.442 4.170 0.013 0.000 0.288 120 I C 0.321 176.169 176.117 -0.449 0.000 1.048 120 I CA -0.871 60.203 61.300 -0.377 0.000 1.062 120 I CB 2.182 39.896 38.000 -0.478 0.000 1.238 120 I HN 0.629 nan 8.210 nan 0.000 0.426 121 G N 5.000 113.490 108.800 -0.517 0.000 2.415 121 G HA2 0.556 4.524 3.960 0.013 0.000 0.269 121 G HA3 0.556 4.524 3.960 0.013 0.000 0.269 121 G C -1.092 173.422 174.900 -0.645 0.000 1.209 121 G CA -0.078 44.798 45.100 -0.373 0.000 0.835 121 G HN 0.386 nan 8.290 nan 0.000 0.534 122 F N 1.067 120.929 119.950 -0.147 0.000 2.430 122 F HA 0.351 4.885 4.527 0.012 0.000 0.362 122 F C 0.580 176.318 175.800 -0.104 0.000 1.103 122 F CA -0.830 57.069 58.000 -0.168 0.000 1.045 122 F CB 2.111 41.052 39.000 -0.098 0.000 1.276 122 F HN 0.317 nan 8.300 nan 0.000 0.444 123 K N 4.317 124.714 120.400 -0.006 0.000 2.322 123 K HA 0.444 4.771 4.320 0.013 0.000 0.283 123 K C -0.368 176.252 176.600 0.033 0.000 1.042 123 K CA -0.269 56.023 56.287 0.008 0.000 0.958 123 K CB 0.618 33.105 32.500 -0.022 0.000 0.984 123 K HN 0.608 nan 8.250 nan 0.000 0.473 124 I N 6.672 127.257 120.570 0.026 0.000 2.416 124 I HA -0.004 4.174 4.170 0.013 0.000 0.288 124 I C 0.815 176.943 176.117 0.017 0.000 1.051 124 I CA -0.113 61.198 61.300 0.018 0.000 1.375 124 I CB 0.808 38.809 38.000 0.002 0.000 1.407 124 I HN 0.670 nan 8.210 nan 0.000 0.516 125 L N 5.231 126.468 121.223 0.023 0.000 2.575 125 L HA 0.275 4.623 4.340 0.013 0.000 0.228 125 L C 0.510 177.389 176.870 0.015 0.000 1.075 125 L CA 0.300 55.154 54.840 0.023 0.000 0.867 125 L CB 0.014 42.095 42.059 0.037 0.000 1.097 125 L HN 0.631 nan 8.230 nan 0.000 0.485 126 Q N -0.190 119.616 119.800 0.010 0.000 2.416 126 Q HA 0.288 4.636 4.340 0.013 0.000 0.281 126 Q C -1.034 174.962 176.000 -0.006 0.000 1.067 126 Q CA -0.687 55.117 55.803 0.003 0.000 0.809 126 Q CB 3.043 31.784 28.738 0.004 0.000 1.418 126 Q HN -0.110 nan 8.270 nan 0.000 0.411 127 K N 2.387 122.782 120.400 -0.009 0.000 2.219 127 K HA 0.230 4.558 4.320 0.013 0.000 0.280 127 K C -1.182 175.407 176.600 -0.018 0.000 1.104 127 K CA 0.274 56.552 56.287 -0.015 0.000 0.925 127 K CB 0.188 32.681 32.500 -0.013 0.000 1.261 127 K HN 0.401 nan 8.250 nan 0.000 0.445 128 K N 2.051 122.436 120.400 -0.025 0.000 2.575 128 K HA 0.123 4.451 4.320 0.013 0.000 0.255 128 K C -1.294 175.282 176.600 -0.041 0.000 0.953 128 K CA -0.489 55.782 56.287 -0.027 0.000 0.840 128 K CB 1.639 34.128 32.500 -0.018 0.000 1.303 128 K HN 0.328 nan 8.250 nan 0.000 0.438 129 S N 1.778 117.452 115.700 -0.044 0.000 2.537 129 S HA 0.172 4.650 4.470 0.013 0.000 0.286 129 S C -0.270 174.292 174.600 -0.063 0.000 1.299 129 S CA 0.357 58.521 58.200 -0.059 0.000 1.067 129 S CB 0.911 64.079 63.200 -0.053 0.000 0.864 129 S HN 0.566 nan 8.310 nan 0.000 0.494 130 T N 1.262 115.762 114.554 -0.091 0.000 2.821 130 T HA 0.686 5.043 4.350 0.013 0.000 0.306 130 T C -1.771 172.848 174.700 -0.135 0.000 1.313 130 T CA -0.359 61.686 62.100 -0.091 0.000 1.012 130 T CB 1.371 70.196 68.868 -0.072 0.000 1.298 130 T HN 0.720 nan 8.240 nan 0.000 0.502 131 A N 1.765 124.514 122.820 -0.118 0.000 2.414 131 A HA 0.823 5.151 4.320 0.013 0.000 0.306 131 A C -1.279 176.217 177.584 -0.147 0.000 1.054 131 A CA -0.535 51.415 52.037 -0.145 0.000 0.724 131 A CB 1.691 20.637 19.000 -0.091 0.000 1.267 131 A HN 0.729 nan 8.150 nan 0.000 0.418 132 V N 2.569 122.354 119.914 -0.215 0.000 2.555 132 V HA 0.719 4.847 4.120 0.013 0.000 0.302 132 V C -0.227 175.789 176.094 -0.130 0.000 1.038 132 V CA -0.498 61.686 62.300 -0.193 0.000 0.887 132 V CB 1.554 33.123 31.823 -0.422 0.000 0.991 132 V HN 1.073 nan 8.190 nan 0.000 0.434 133 K N 2.840 123.185 120.400 -0.091 0.000 2.568 133 K HA 0.601 4.928 4.320 0.013 0.000 0.273 133 K C -1.496 175.057 176.600 -0.078 0.000 0.951 133 K CA -0.873 55.362 56.287 -0.088 0.000 0.854 133 K CB 1.483 33.984 32.500 0.001 0.000 1.424 133 K HN 0.227 nan 8.250 nan 0.000 0.427 134 F N 1.551 121.536 119.950 0.060 0.000 2.529 134 F HA 0.194 4.728 4.527 0.013 0.000 0.365 134 F C 0.620 176.444 175.800 0.041 0.000 1.102 134 F CA 0.476 58.507 58.000 0.051 0.000 1.271 134 F CB 0.888 39.912 39.000 0.039 0.000 1.120 134 F HN 0.516 nan 8.300 nan 0.000 0.579 135 Q N 2.377 122.315 119.800 0.230 0.000 2.309 135 Q HA 0.222 4.570 4.340 0.013 0.000 0.273 135 Q C -1.436 174.629 176.000 0.109 0.000 1.040 135 Q CA -0.981 54.903 55.803 0.134 0.000 0.834 135 Q CB 1.829 30.622 28.738 0.091 0.000 1.345 135 Q HN 0.525 nan 8.270 nan 0.000 0.414 136 D N 1.662 122.107 120.400 0.076 0.000 2.419 136 D HA 0.110 4.758 4.640 0.013 0.000 0.236 136 D C -0.430 175.902 176.300 0.054 0.000 1.165 136 D CA 0.959 54.993 54.000 0.057 0.000 0.882 136 D CB 1.292 42.113 40.800 0.036 0.000 1.201 136 D HN 0.465 nan 8.370 nan 0.000 0.443 137 T N 0.533 115.118 114.554 0.051 0.000 2.916 137 T HA 0.275 4.633 4.350 0.013 0.000 0.305 137 T C 1.242 175.968 174.700 0.042 0.000 1.119 137 T CA -0.756 61.372 62.100 0.047 0.000 1.008 137 T CB 0.761 69.663 68.868 0.056 0.000 1.129 137 T HN 0.228 nan 8.240 nan 0.000 0.480 138 L N 2.748 123.992 121.223 0.036 0.000 2.265 138 L HA -0.000 4.348 4.340 0.013 0.000 0.215 138 L C 2.656 179.548 176.870 0.037 0.000 1.117 138 L CA 1.484 56.344 54.840 0.032 0.000 0.782 138 L CB -0.367 41.708 42.059 0.027 0.000 0.914 138 L HN 0.822 nan 8.230 nan 0.000 0.441 139 S N -1.132 114.593 115.700 0.043 0.000 2.561 139 S HA 0.029 4.506 4.470 0.013 0.000 0.225 139 S C 1.000 175.634 174.600 0.056 0.000 0.977 139 S CA 0.263 58.491 58.200 0.047 0.000 0.926 139 S CB -0.122 63.109 63.200 0.051 0.000 0.769 139 S HN 0.385 nan 8.310 nan 0.000 0.533 140 M N 2.860 122.494 119.600 0.057 0.000 2.746 140 M HA 0.376 4.863 4.480 0.013 0.000 0.209 140 M C -2.876 173.457 176.300 0.055 0.000 1.077 140 M CA -1.784 53.556 55.300 0.066 0.000 0.695 140 M CB 1.501 34.145 32.600 0.072 0.000 1.416 140 M HN -0.021 nan 8.290 nan 0.000 0.459 141 P HA 0.163 nan 4.420 nan 0.000 0.271 141 P C 0.861 178.188 177.300 0.045 0.000 1.218 141 P CA 0.761 63.886 63.100 0.041 0.000 0.780 141 P CB 0.881 32.604 31.700 0.039 0.000 0.901 142 G N 0.669 109.487 108.800 0.030 0.000 2.136 142 G HA2 -0.062 3.906 3.960 0.013 0.000 0.242 142 G HA3 -0.062 3.906 3.960 0.013 0.000 0.242 142 G C 0.309 175.218 174.900 0.015 0.000 0.989 142 G CA 0.064 45.178 45.100 0.024 0.000 0.682 142 G HN 0.887 nan 8.290 nan 0.000 0.522 143 A N -0.587 122.241 122.820 0.013 0.000 2.264 143 A HA 0.837 5.165 4.320 0.013 0.000 0.304 143 A C 0.287 177.855 177.584 -0.027 0.000 1.100 143 A CA -0.518 51.520 52.037 0.003 0.000 0.839 143 A CB 0.718 19.732 19.000 0.023 0.000 1.121 143 A HN 0.764 nan 8.150 nan 0.000 0.496 144 I N 1.585 122.126 120.570 -0.048 0.000 2.337 144 I HA 0.220 4.398 4.170 0.013 0.000 0.285 144 I C 0.816 176.889 176.117 -0.073 0.000 1.041 144 I CA -0.030 61.206 61.300 -0.107 0.000 1.199 144 I CB 1.091 38.930 38.000 -0.268 0.000 1.370 144 I HN 0.763 nan 8.210 nan 0.000 0.470 145 S N 5.262 120.939 115.700 -0.038 0.000 3.559 145 S HA -0.208 4.270 4.470 0.013 0.000 0.369 145 S C 1.166 175.794 174.600 0.048 0.000 0.987 145 S CA 0.865 59.071 58.200 0.010 0.000 1.187 145 S CB -1.120 62.086 63.200 0.010 0.000 0.914 145 S HN 1.467 nan 8.310 nan 0.000 0.480 146 G N -0.247 108.580 108.800 0.046 0.000 2.143 146 G HA2 -0.213 3.755 3.960 0.013 0.000 0.248 146 G HA3 -0.213 3.755 3.960 0.013 0.000 0.248 146 G C 0.208 175.137 174.900 0.048 0.000 0.991 146 G CA 0.780 45.930 45.100 0.083 0.000 0.689 146 G HN 2.198 nan 8.290 nan 0.000 0.522 147 T N -2.724 111.815 114.554 -0.024 0.000 2.876 147 T HA 0.752 5.110 4.350 0.013 0.000 0.289 147 T C -0.757 173.942 174.700 -0.003 0.000 1.014 147 T CA -0.589 61.474 62.100 -0.061 0.000 0.986 147 T CB 2.585 71.320 68.868 -0.222 0.000 1.021 147 T HN 0.327 nan 8.240 nan 0.000 0.458 148 Q N 2.066 121.840 119.800 -0.042 0.000 2.304 148 Q HA 0.586 4.934 4.340 0.013 0.000 0.270 148 Q C -1.176 174.565 176.000 -0.432 0.000 1.035 148 Q CA -0.785 54.888 55.803 -0.217 0.000 0.781 148 Q CB 2.711 31.291 28.738 -0.263 0.000 1.261 148 Q HN 0.655 nan 8.270 nan 0.000 0.444 149 L N 2.395 123.327 121.223 -0.485 0.000 2.346 149 L HA 0.656 5.004 4.340 0.013 0.000 0.274 149 L C -0.943 175.581 176.870 -0.576 0.000 1.007 149 L CA -0.777 53.836 54.840 -0.379 0.000 0.818 149 L CB 0.934 42.858 42.059 -0.225 0.000 1.284 149 L HN 0.488 nan 8.230 nan 0.000 0.424 150 F N 0.025 120.021 119.950 0.077 0.000 2.546 150 F HA 0.443 4.977 4.527 0.012 0.000 0.320 150 F C 0.137 175.934 175.800 -0.005 0.000 1.076 150 F CA -0.922 57.093 58.000 0.025 0.000 0.928 150 F CB 1.619 40.611 39.000 -0.014 0.000 1.189 150 F HN 0.494 nan 8.300 nan 0.000 0.465 151 D N -0.323 120.204 120.400 0.212 0.000 2.494 151 D HA 0.157 4.805 4.640 0.013 0.000 0.259 151 D C 0.345 176.779 176.300 0.223 0.000 1.109 151 D CA -0.811 53.254 54.000 0.107 0.000 1.040 151 D CB 0.373 41.177 40.800 0.007 0.000 1.175 151 D HN 0.563 nan 8.370 nan 0.000 0.584 152 W N -0.475 120.872 121.300 0.079 0.000 3.077 152 W HA 0.282 4.945 4.660 0.005 0.000 0.245 152 W C -0.114 176.411 176.519 0.009 0.000 1.316 152 W CA -0.309 57.068 57.345 0.053 0.000 1.537 152 W CB -0.913 28.486 29.460 -0.102 0.000 1.131 152 W HN 0.142 nan 8.180 nan 0.000 0.695 153 D N 0.085 120.730 120.400 0.409 0.000 2.349 153 D HA 0.150 4.798 4.640 0.013 0.000 0.214 153 D C 1.888 178.282 176.300 0.156 0.000 1.063 153 D CA 0.980 55.114 54.000 0.223 0.000 0.847 153 D CB 0.038 40.959 40.800 0.202 0.000 0.933 153 D HN 0.305 nan 8.370 nan 0.000 0.513 154 G N 1.705 110.609 108.800 0.174 0.000 2.147 154 G HA2 -0.267 3.700 3.960 0.013 0.000 0.244 154 G HA3 -0.267 3.700 3.960 0.013 0.000 0.244 154 G C 0.053 175.046 174.900 0.154 0.000 1.005 154 G CA -0.034 45.139 45.100 0.121 0.000 0.713 154 G HN 0.339 nan 8.290 nan 0.000 0.515 155 E N -0.781 119.538 120.200 0.198 0.000 2.212 155 E HA 0.541 4.898 4.350 0.013 0.000 0.270 155 E C 0.186 176.945 176.600 0.264 0.000 0.956 155 E CA -1.040 55.481 56.400 0.201 0.000 0.825 155 E CB 2.321 32.102 29.700 0.136 0.000 1.167 155 E HN 0.058 nan 8.360 nan 0.000 0.400 156 V N 3.217 123.269 119.914 0.229 0.000 2.555 156 V HA 0.088 4.215 4.120 0.013 0.000 0.286 156 V C 0.310 176.443 176.094 0.065 0.000 1.044 156 V CA 0.114 62.487 62.300 0.123 0.000 1.026 156 V CB 0.191 32.075 31.823 0.102 0.000 0.981 156 V HN 0.495 nan 8.190 nan 0.000 0.480 157 I N 5.296 125.884 120.570 0.030 0.000 2.428 157 I HA 0.407 4.585 4.170 0.013 0.000 0.289 157 I C 0.750 176.968 176.117 0.168 0.000 1.019 157 I CA 0.155 61.509 61.300 0.090 0.000 1.351 157 I CB 1.520 39.566 38.000 0.076 0.000 1.412 157 I HN 0.823 nan 8.210 nan 0.000 0.513 158 T N 0.658 115.277 114.554 0.109 0.000 2.883 158 T HA 0.691 5.048 4.350 0.013 0.000 0.284 158 T C 0.716 175.409 174.700 -0.012 0.000 1.041 158 T CA -0.147 61.953 62.100 0.001 0.000 1.007 158 T CB 1.693 70.530 68.868 -0.053 0.000 1.220 158 T HN 0.967 nan 8.240 nan 0.000 0.552 159 G N 0.025 108.720 108.800 -0.176 0.000 2.176 159 G HA2 -0.178 3.789 3.960 0.013 0.000 0.253 159 G HA3 -0.178 3.789 3.960 0.013 0.000 0.253 159 G C -0.111 174.730 174.900 -0.098 0.000 0.979 159 G CA 0.415 45.445 45.100 -0.117 0.000 0.641 159 G HN 1.398 nan 8.290 nan 0.000 0.530 160 Y N 0.627 120.883 120.300 -0.074 0.000 2.403 160 Y HA 0.762 5.320 4.550 0.013 0.000 0.323 160 Y C 0.317 176.163 175.900 -0.089 0.000 1.226 160 Y CA -1.407 56.641 58.100 -0.087 0.000 1.235 160 Y CB 0.796 39.190 38.460 -0.110 0.000 1.248 160 Y HN 0.432 nan 8.280 nan 0.000 0.489 161 E N 0.925 121.162 120.200 0.062 0.000 2.301 161 E HA 0.498 4.856 4.350 0.013 0.000 0.275 161 E C -1.421 175.220 176.600 0.068 0.000 1.030 161 E CA -0.962 55.437 56.400 -0.001 0.000 0.852 161 E CB 1.754 31.453 29.700 -0.001 0.000 1.060 161 E HN 0.514 nan 8.360 nan 0.000 0.401 162 V N 5.140 125.052 119.914 -0.004 0.000 2.348 162 V HA 0.215 4.343 4.120 0.013 0.000 0.270 162 V C 0.011 176.142 176.094 0.061 0.000 1.037 162 V CA -0.464 61.831 62.300 -0.008 0.000 0.872 162 V CB 0.311 32.089 31.823 -0.076 0.000 1.002 162 V HN 0.635 nan 8.190 nan 0.000 0.464 163 I N 5.648 126.280 120.570 0.104 0.000 2.297 163 I HA 0.313 4.491 4.170 0.013 0.000 0.291 163 I C 0.324 176.573 176.117 0.220 0.000 1.033 163 I CA -0.294 61.082 61.300 0.127 0.000 1.253 163 I CB 0.916 38.966 38.000 0.083 0.000 1.396 163 I HN 0.524 nan 8.210 nan 0.000 0.476 164 Q N 7.146 127.050 119.800 0.174 0.000 2.260 164 Q HA 0.426 4.774 4.340 0.013 0.000 0.238 164 Q C -2.266 173.787 176.000 0.089 0.000 0.948 164 Q CA -1.803 54.089 55.803 0.149 0.000 0.895 164 Q CB 0.774 29.577 28.738 0.108 0.000 1.218 164 Q HN 0.302 nan 8.270 nan 0.000 0.470 165 P HA 0.066 nan 4.420 nan 0.000 0.271 165 P C -0.531 176.775 177.300 0.010 0.000 1.218 165 P CA -0.120 63.027 63.100 0.078 0.000 0.780 165 P CB 0.574 32.353 31.700 0.132 0.000 0.901 166 D N 0.000 120.403 120.400 0.006 0.000 6.856 166 D HA 0.000 4.648 4.640 0.013 0.000 0.175 166 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 166 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 166 D HN 0.000 nan 8.370 nan 0.000 0.683