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 3knh_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYESLSKR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.309 177.300 0.015 0.000 1.155 2 P CA 0.000 63.105 63.100 0.008 0.000 0.800 2 P CB 0.000 31.704 31.700 0.007 0.000 0.726 3 K N 0.946 121.353 120.400 0.012 0.000 2.404 3 K HA -0.021 4.299 4.320 0.001 0.000 0.271 3 K C 0.337 176.963 176.600 0.043 0.000 1.130 3 K CA 0.235 56.533 56.287 0.019 0.000 1.181 3 K CB 0.128 32.635 32.500 0.011 0.000 0.840 3 K HN 0.287 nan 8.250 nan 0.000 0.483 4 K N 2.760 123.207 120.400 0.078 0.000 2.412 4 K HA 0.052 4.372 4.320 0.001 0.000 0.284 4 K C -0.798 175.867 176.600 0.109 0.000 1.046 4 K CA -0.104 56.245 56.287 0.103 0.000 0.999 4 K CB 0.537 33.137 32.500 0.166 0.000 0.941 4 K HN 0.250 nan 8.250 nan 0.000 0.474 5 V N 6.970 126.903 119.914 0.033 0.000 2.384 5 V HA 0.407 4.527 4.120 0.001 0.000 0.287 5 V C -0.413 175.638 176.094 -0.072 0.000 1.020 5 V CA -0.863 61.432 62.300 -0.009 0.000 0.850 5 V CB 0.897 32.713 31.823 -0.011 0.000 0.987 5 V HN 0.578 nan 8.190 nan 0.000 0.436 6 L N 3.650 124.781 121.223 -0.154 0.000 2.267 6 L HA 0.943 5.283 4.340 0.001 0.000 0.264 6 L C 0.377 177.139 176.870 -0.179 0.000 1.021 6 L CA -0.378 54.347 54.840 -0.193 0.000 0.861 6 L CB 2.060 43.920 42.059 -0.331 0.000 1.443 6 L HN 0.797 nan 8.230 nan 0.000 0.475 7 T N -2.502 111.954 114.554 -0.162 0.000 2.933 7 T HA 0.905 5.256 4.350 0.001 0.000 0.305 7 T C -0.494 174.131 174.700 -0.126 0.000 1.092 7 T CA -0.283 61.735 62.100 -0.137 0.000 1.008 7 T CB 1.825 70.636 68.868 -0.095 0.000 1.102 7 T HN 1.076 nan 8.240 nan 0.000 0.469 8 G N 0.540 109.267 108.800 -0.122 0.000 2.430 8 G HA2 0.561 4.522 3.960 0.001 0.000 0.300 8 G HA3 0.561 4.522 3.960 0.001 0.000 0.300 8 G C -1.311 173.533 174.900 -0.093 0.000 1.330 8 G CA -0.178 44.864 45.100 -0.096 0.000 0.813 8 G HN 1.510 nan 8.290 nan 0.000 0.487 9 V N -1.114 118.754 119.914 -0.077 0.000 2.532 9 V HA 0.720 4.840 4.120 0.001 0.000 0.295 9 V C 0.374 176.416 176.094 -0.086 0.000 1.041 9 V CA -1.065 61.191 62.300 -0.073 0.000 0.926 9 V CB 1.481 33.271 31.823 -0.055 0.000 0.992 9 V HN 0.638 nan 8.190 nan 0.000 0.457 10 V N 4.942 124.817 119.914 -0.066 0.000 2.405 10 V HA 0.115 4.236 4.120 0.001 0.000 0.264 10 V C 1.004 177.055 176.094 -0.071 0.000 1.048 10 V CA 0.327 62.593 62.300 -0.056 0.000 0.966 10 V CB 1.271 33.090 31.823 -0.006 0.000 1.015 10 V HN 0.888 nan 8.190 nan 0.000 0.477 11 V N 2.111 121.945 119.914 -0.135 0.000 3.621 11 V HA 0.317 4.438 4.120 0.001 0.000 0.285 11 V C 0.763 176.803 176.094 -0.090 0.000 1.346 11 V CA 0.216 62.417 62.300 -0.165 0.000 1.104 11 V CB 0.485 32.041 31.823 -0.446 0.000 0.913 11 V HN 0.652 nan 8.190 nan 0.000 0.432 12 S N 2.088 117.756 115.700 -0.053 0.000 2.789 12 S HA 0.423 4.893 4.470 0.001 0.000 0.286 12 S C 0.080 174.692 174.600 0.019 0.000 1.153 12 S CA -0.115 58.083 58.200 -0.004 0.000 1.084 12 S CB 1.247 64.449 63.200 0.002 0.000 1.036 12 S HN 0.650 nan 8.310 nan 0.000 0.484 13 D N 3.332 123.748 120.400 0.027 0.000 2.398 13 D HA 0.086 4.726 4.640 0.001 0.000 0.210 13 D C 0.353 176.674 176.300 0.034 0.000 1.094 13 D CA -0.106 53.914 54.000 0.034 0.000 0.839 13 D CB -0.010 40.809 40.800 0.031 0.000 0.963 13 D HN 0.433 nan 8.370 nan 0.000 0.506 14 K N 0.341 120.761 120.400 0.034 0.000 3.319 14 K HA 0.189 4.510 4.320 0.001 0.000 0.296 14 K C 0.005 176.627 176.600 0.036 0.000 0.916 14 K CA 0.334 56.641 56.287 0.034 0.000 1.103 14 K CB -0.322 32.200 32.500 0.037 0.000 1.142 14 K HN 0.240 nan 8.250 nan 0.000 0.416 15 M N 0.100 119.724 119.600 0.039 0.000 2.520 15 M HA 0.160 4.640 4.480 0.001 0.000 0.283 15 M C -1.121 175.207 176.300 0.047 0.000 1.237 15 M CA -0.700 54.626 55.300 0.044 0.000 0.885 15 M CB 2.887 35.518 32.600 0.052 0.000 1.727 15 M HN 0.018 nan 8.290 nan 0.000 0.468 16 Q N 1.645 121.473 119.800 0.047 0.000 2.288 16 Q HA 0.252 4.592 4.340 0.001 0.000 0.258 16 Q C -0.203 175.843 176.000 0.076 0.000 0.957 16 Q CA -0.069 55.763 55.803 0.050 0.000 0.919 16 Q CB 0.817 29.580 28.738 0.042 0.000 1.185 16 Q HN 0.552 nan 8.270 nan 0.000 0.408 17 K N 0.198 120.645 120.400 0.077 0.000 3.086 17 K HA -0.223 4.098 4.320 0.001 0.000 0.288 17 K C -0.652 176.064 176.600 0.193 0.000 1.127 17 K CA 1.116 57.475 56.287 0.120 0.000 0.854 17 K CB -0.824 31.787 32.500 0.185 0.000 1.213 17 K HN 0.629 nan 8.250 nan 0.000 0.456 18 T N -0.538 114.100 114.554 0.140 0.000 2.909 18 T HA 0.635 4.986 4.350 0.001 0.000 0.299 18 T C -0.599 174.166 174.700 0.108 0.000 1.073 18 T CA -0.305 61.886 62.100 0.152 0.000 0.999 18 T CB 2.406 71.347 68.868 0.120 0.000 1.098 18 T HN 0.134 nan 8.240 nan 0.000 0.477 19 V N -0.814 119.166 119.914 0.110 0.000 3.181 19 V HA 0.895 5.015 4.120 0.001 0.000 0.307 19 V C -0.971 175.164 176.094 0.069 0.000 1.310 19 V CA -1.034 61.314 62.300 0.079 0.000 1.067 19 V CB 1.937 33.808 31.823 0.080 0.000 1.081 19 V HN 0.811 nan 8.190 nan 0.000 0.453 20 T N 1.098 115.672 114.554 0.033 0.000 2.809 20 T HA 0.724 5.075 4.350 0.001 0.000 0.284 20 T C -0.569 174.115 174.700 -0.026 0.000 0.992 20 T CA -0.366 61.741 62.100 0.012 0.000 0.957 20 T CB 1.360 70.214 68.868 -0.023 0.000 0.942 20 T HN 0.752 nan 8.240 nan 0.000 0.439 21 V N 3.925 123.833 119.914 -0.010 0.000 2.581 21 V HA 0.544 4.665 4.120 0.001 0.000 0.303 21 V C -0.535 175.534 176.094 -0.043 0.000 1.041 21 V CA -0.978 61.290 62.300 -0.053 0.000 0.907 21 V CB 1.913 33.684 31.823 -0.086 0.000 0.994 21 V HN 0.615 nan 8.190 nan 0.000 0.442 22 L N 4.604 125.781 121.223 -0.076 0.000 2.307 22 L HA 0.606 4.947 4.340 0.001 0.000 0.284 22 L C -0.323 176.530 176.870 -0.028 0.000 1.023 22 L CA 0.001 54.810 54.840 -0.052 0.000 0.810 22 L CB 1.803 43.801 42.059 -0.102 0.000 1.231 22 L HN 0.461 nan 8.230 nan 0.000 0.423 23 V N 4.760 124.688 119.914 0.023 0.000 2.266 23 V HA 0.329 4.449 4.120 0.001 0.000 0.271 23 V C -0.058 176.059 176.094 0.038 0.000 1.032 23 V CA -0.769 61.537 62.300 0.010 0.000 0.806 23 V CB 0.742 32.572 31.823 0.011 0.000 1.052 23 V HN 0.686 nan 8.190 nan 0.000 0.449 24 E N 4.077 124.290 120.200 0.021 0.000 2.217 24 E HA 0.312 4.663 4.350 0.001 0.000 0.279 24 E C 0.034 176.655 176.600 0.035 0.000 1.068 24 E CA -0.258 56.162 56.400 0.033 0.000 0.882 24 E CB 1.299 31.010 29.700 0.019 0.000 1.039 24 E HN 0.466 nan 8.360 nan 0.000 0.418 25 R N 3.737 124.276 120.500 0.065 0.000 2.360 25 R HA 0.108 4.449 4.340 0.001 0.000 0.318 25 R C -0.727 175.638 176.300 0.109 0.000 0.950 25 R CA -0.545 55.612 56.100 0.094 0.000 0.837 25 R CB 0.758 31.139 30.300 0.135 0.000 1.165 25 R HN 0.537 nan 8.270 nan 0.000 0.458 26 Q N 4.837 124.683 119.800 0.077 0.000 2.293 26 Q HA 0.396 4.736 4.340 0.001 0.000 0.261 26 Q C -1.095 174.969 176.000 0.107 0.000 0.960 26 Q CA -0.729 55.083 55.803 0.015 0.000 0.882 26 Q CB 1.595 30.322 28.738 -0.018 0.000 1.275 26 Q HN 0.502 nan 8.270 nan 0.000 0.445 27 F N -0.683 119.282 119.950 0.024 0.000 2.726 27 F HA 0.856 5.383 4.527 0.001 0.000 0.324 27 F C -3.138 172.687 175.800 0.041 0.000 1.140 27 F CA -3.088 54.927 58.000 0.025 0.000 0.964 27 F CB 0.559 39.569 39.000 0.017 0.000 1.399 27 F HN 0.292 nan 8.300 nan 0.000 0.491 28 P HA 0.210 nan 4.420 nan 0.000 0.284 28 P C -1.513 176.068 177.300 0.469 0.000 1.258 28 P CA -0.065 63.209 63.100 0.289 0.000 0.824 28 P CB 0.700 32.526 31.700 0.209 0.000 1.038 29 H N 4.390 123.563 119.070 0.173 0.000 2.594 29 H HA 0.200 4.756 4.556 0.001 0.000 0.304 29 H C -1.647 173.733 175.328 0.086 0.000 1.068 29 H CA -2.559 53.585 56.048 0.161 0.000 1.308 29 H CB 1.004 30.801 29.762 0.058 0.000 1.409 29 H HN 0.237 nan 8.280 nan 0.000 0.460 30 P HA -0.151 nan 4.420 nan 0.000 0.229 30 P C 0.830 178.244 177.300 0.190 0.000 1.150 30 P CA 0.622 63.820 63.100 0.164 0.000 0.765 30 P CB 0.613 32.325 31.700 0.019 0.000 0.783 31 L N -2.490 118.955 121.223 0.370 0.000 2.678 31 L HA 0.245 4.585 4.340 0.001 0.000 0.211 31 L C 1.881 178.808 176.870 0.094 0.000 1.043 31 L CA 0.792 55.692 54.840 0.101 0.000 0.881 31 L CB -0.300 41.692 42.059 -0.111 0.000 1.361 31 L HN -0.214 nan 8.230 nan 0.000 0.484 32 Y N -0.826 119.198 120.300 -0.460 0.000 2.555 32 Y HA 0.334 4.884 4.550 0.001 0.000 0.259 32 Y C 1.864 177.580 175.900 -0.306 0.000 1.179 32 Y CA -0.117 57.687 58.100 -0.493 0.000 1.230 32 Y CB 0.204 38.231 38.460 -0.721 0.000 1.146 32 Y HN 0.280 nan 8.280 nan 0.000 0.526 33 G N 1.921 110.721 108.800 0.001 0.000 2.375 33 G HA2 -0.451 3.510 3.960 0.001 0.000 0.266 33 G HA3 -0.451 3.510 3.960 0.001 0.000 0.266 33 G C 0.687 175.623 174.900 0.060 0.000 1.020 33 G CA 1.161 46.308 45.100 0.079 0.000 0.664 33 G HN 0.491 nan 8.290 nan 0.000 0.574 34 K N 0.378 120.788 120.400 0.016 0.000 2.527 34 K HA 0.228 4.548 4.320 0.001 0.000 0.278 34 K C 0.501 177.107 176.600 0.010 0.000 0.981 34 K CA -0.196 56.097 56.287 0.010 0.000 1.009 34 K CB 0.368 32.865 32.500 -0.005 0.000 0.895 34 K HN 0.046 nan 8.250 nan 0.000 0.493 35 V N 7.060 126.969 119.914 -0.008 0.000 2.415 35 V HA 0.112 4.232 4.120 0.001 0.000 0.267 35 V C 0.555 176.598 176.094 -0.085 0.000 1.042 35 V CA -0.086 62.194 62.300 -0.033 0.000 1.000 35 V CB -0.745 31.069 31.823 -0.015 0.000 1.015 35 V HN 0.659 nan 8.190 nan 0.000 0.478 36 I N 2.200 122.655 120.570 -0.191 0.000 2.982 36 I HA 0.731 4.901 4.170 0.001 0.000 0.312 36 I C -0.395 175.559 176.117 -0.273 0.000 1.041 36 I CA -1.159 60.001 61.300 -0.234 0.000 1.053 36 I CB 2.223 40.037 38.000 -0.310 0.000 1.248 36 I HN 0.339 nan 8.210 nan 0.000 0.471 37 K N 2.898 123.186 120.400 -0.186 0.000 2.559 37 K HA 0.489 4.809 4.320 0.001 0.000 0.249 37 K C -0.940 175.612 176.600 -0.081 0.000 0.958 37 K CA -0.624 55.591 56.287 -0.119 0.000 0.901 37 K CB 1.994 34.461 32.500 -0.054 0.000 1.124 37 K HN 0.472 nan 8.250 nan 0.000 0.437 38 R N 1.030 121.499 120.500 -0.051 0.000 2.643 38 R HA 0.447 4.788 4.340 0.001 0.000 0.272 38 R C -0.493 175.854 176.300 0.077 0.000 0.995 38 R CA -0.157 55.967 56.100 0.040 0.000 1.032 38 R CB 1.231 31.619 30.300 0.147 0.000 1.126 38 R HN 0.757 nan 8.270 nan 0.000 0.505 39 S N 0.945 116.696 115.700 0.084 0.000 2.740 39 S HA 0.697 5.167 4.470 0.001 0.000 0.300 39 S C -1.283 173.373 174.600 0.093 0.000 1.147 39 S CA -0.904 57.349 58.200 0.087 0.000 0.871 39 S CB 1.845 65.093 63.200 0.080 0.000 1.173 39 S HN 0.572 nan 8.310 nan 0.000 0.510 40 K N 0.452 120.909 120.400 0.095 0.000 2.584 40 K HA 0.264 4.584 4.320 0.001 0.000 0.260 40 K C -1.642 175.008 176.600 0.082 0.000 0.949 40 K CA -0.484 55.842 56.287 0.065 0.000 0.888 40 K CB 1.305 33.832 32.500 0.045 0.000 1.330 40 K HN 0.737 nan 8.250 nan 0.000 0.432 41 K N 2.099 122.508 120.400 0.016 0.000 2.120 41 K HA 0.337 4.658 4.320 0.001 0.000 0.245 41 K C -0.857 175.723 176.600 -0.034 0.000 1.024 41 K CA -0.275 56.029 56.287 0.027 0.000 0.906 41 K CB 0.415 32.918 32.500 0.005 0.000 1.051 41 K HN 0.376 nan 8.250 nan 0.000 0.491 42 Y N -0.442 119.823 120.300 -0.058 0.000 2.609 42 Y HA 0.308 4.859 4.550 0.001 0.000 0.336 42 Y C -0.884 175.016 175.900 -0.000 0.000 1.129 42 Y CA -0.882 57.191 58.100 -0.045 0.000 1.040 42 Y CB 1.465 39.831 38.460 -0.158 0.000 1.310 42 Y HN 0.212 nan 8.280 nan 0.000 0.460 43 L N 2.754 124.120 121.223 0.237 0.000 2.301 43 L HA 0.760 5.101 4.340 0.001 0.000 0.278 43 L C -0.544 176.466 176.870 0.232 0.000 1.022 43 L CA -0.761 54.185 54.840 0.178 0.000 0.854 43 L CB 0.934 43.071 42.059 0.131 0.000 1.226 43 L HN 0.697 nan 8.230 nan 0.000 0.429 44 A N 1.816 124.751 122.820 0.192 0.000 2.303 44 A HA 0.437 4.758 4.320 0.001 0.000 0.320 44 A C -0.699 177.016 177.584 0.219 0.000 1.192 44 A CA -0.563 51.602 52.037 0.214 0.000 0.821 44 A CB 0.558 19.643 19.000 0.141 0.000 1.188 44 A HN 0.695 nan 8.150 nan 0.000 0.492 45 H N 1.370 120.510 119.070 0.116 0.000 2.964 45 H HA 0.333 4.890 4.556 0.001 0.000 0.328 45 H C -0.947 174.444 175.328 0.106 0.000 1.030 45 H CA 0.878 56.981 56.048 0.092 0.000 1.445 45 H CB 0.695 30.500 29.762 0.071 0.000 1.449 45 H HN 0.585 nan 8.280 nan 0.000 0.581 46 D N 6.827 127.130 120.400 -0.161 0.000 2.429 46 D HA 0.168 4.809 4.640 0.001 0.000 0.255 46 D C -2.257 173.886 176.300 -0.262 0.000 1.257 46 D CA -1.769 52.136 54.000 -0.159 0.000 0.890 46 D CB 1.122 41.966 40.800 0.073 0.000 1.267 46 D HN 0.353 nan 8.370 nan 0.000 0.521 47 P HA -0.036 nan 4.420 nan 0.000 0.229 47 P C 0.310 177.554 177.300 -0.093 0.000 1.160 47 P CA 0.666 63.644 63.100 -0.205 0.000 0.777 47 P CB 0.429 32.019 31.700 -0.185 0.000 0.814 48 E N -0.004 120.122 120.200 -0.123 0.000 2.463 48 E HA 0.057 4.408 4.350 0.001 0.000 0.193 48 E C -0.161 176.366 176.600 -0.122 0.000 1.041 48 E CA -0.408 55.928 56.400 -0.106 0.000 0.879 48 E CB -0.264 29.363 29.700 -0.121 0.000 0.997 48 E HN 0.195 nan 8.360 nan 0.000 0.478 49 E N 1.852 121.986 120.200 -0.110 0.000 2.235 49 E HA -0.239 4.111 4.350 0.001 0.000 0.176 49 E C 0.246 176.749 176.600 -0.160 0.000 1.687 49 E CA 0.879 57.220 56.400 -0.098 0.000 0.617 49 E CB -0.477 29.195 29.700 -0.046 0.000 1.030 49 E HN 0.519 nan 8.360 nan 0.000 0.307 50 K N 0.699 120.920 120.400 -0.299 0.000 2.378 50 K HA 0.056 4.377 4.320 0.001 0.000 0.222 50 K C 0.436 176.829 176.600 -0.344 0.000 1.178 50 K CA -0.195 55.851 56.287 -0.401 0.000 0.827 50 K CB -0.131 31.976 32.500 -0.655 0.000 1.412 50 K HN 0.139 nan 8.250 nan 0.000 0.443 51 Y N 5.046 125.333 120.300 -0.020 0.000 2.804 51 Y HA -0.092 4.459 4.550 0.001 0.000 0.338 51 Y C 0.744 176.636 175.900 -0.014 0.000 1.252 51 Y CA -0.267 57.822 58.100 -0.018 0.000 1.576 51 Y CB -0.067 38.380 38.460 -0.021 0.000 1.223 51 Y HN 0.124 nan 8.280 nan 0.000 0.536 52 K N 2.830 123.287 120.400 0.095 0.000 2.288 52 K HA 0.507 4.828 4.320 0.001 0.000 0.234 52 K C -0.584 176.047 176.600 0.052 0.000 1.037 52 K CA -1.259 55.060 56.287 0.053 0.000 0.914 52 K CB 1.035 33.549 32.500 0.023 0.000 1.197 52 K HN 0.491 nan 8.250 nan 0.000 0.471 53 L N 0.860 122.103 121.223 0.032 0.000 2.573 53 L HA 0.094 4.434 4.340 0.001 0.000 0.290 53 L C 1.088 177.970 176.870 0.020 0.000 1.247 53 L CA 2.579 57.432 54.840 0.021 0.000 0.876 53 L CB -0.662 41.409 42.059 0.019 0.000 1.123 53 L HN 1.032 nan 8.230 nan 0.000 0.505 54 G N 2.124 110.930 108.800 0.009 0.000 2.143 54 G HA2 -0.253 3.708 3.960 0.001 0.000 0.248 54 G HA3 -0.253 3.708 3.960 0.001 0.000 0.248 54 G C -0.050 174.855 174.900 0.008 0.000 0.991 54 G CA 0.301 45.406 45.100 0.007 0.000 0.689 54 G HN 0.735 nan 8.290 nan 0.000 0.522 55 D N -0.766 119.642 120.400 0.013 0.000 2.193 55 D HA 0.569 5.210 4.640 0.001 0.000 0.249 55 D C 0.209 176.494 176.300 -0.025 0.000 1.034 55 D CA -0.248 53.762 54.000 0.016 0.000 0.902 55 D CB 1.911 42.753 40.800 0.071 0.000 1.182 55 D HN 0.100 nan 8.370 nan 0.000 0.436 56 V N 2.981 122.873 119.914 -0.036 0.000 2.294 56 V HA 0.415 4.536 4.120 0.001 0.000 0.272 56 V C 0.273 176.295 176.094 -0.120 0.000 1.027 56 V CA -0.468 61.791 62.300 -0.069 0.000 0.823 56 V CB 0.563 32.357 31.823 -0.047 0.000 1.030 56 V HN 0.440 nan 8.190 nan 0.000 0.457 57 V N 2.191 121.997 119.914 -0.181 0.000 3.139 57 V HA 0.777 4.897 4.120 0.001 0.000 0.310 57 V C -0.609 175.350 176.094 -0.225 0.000 1.260 57 V CA -0.961 61.170 62.300 -0.282 0.000 1.064 57 V CB 2.307 33.809 31.823 -0.534 0.000 1.160 57 V HN 0.659 nan 8.190 nan 0.000 0.470 58 E N 0.566 120.622 120.200 -0.240 0.000 2.336 58 E HA 0.700 5.051 4.350 0.001 0.000 0.267 58 E C -1.558 174.949 176.600 -0.155 0.000 0.906 58 E CA -0.895 55.400 56.400 -0.176 0.000 0.781 58 E CB 2.543 32.168 29.700 -0.126 0.000 1.261 58 E HN 0.673 nan 8.360 nan 0.000 0.436 59 I N 0.702 121.191 120.570 -0.134 0.000 2.608 59 I HA 0.522 4.693 4.170 0.001 0.000 0.295 59 I C -0.446 175.715 176.117 0.073 0.000 1.049 59 I CA -0.868 60.407 61.300 -0.042 0.000 1.063 59 I CB 1.318 39.225 38.000 -0.155 0.000 1.248 59 I HN 0.588 nan 8.210 nan 0.000 0.424 60 I N 3.103 123.779 120.570 0.175 0.000 2.530 60 I HA 0.346 4.517 4.170 0.001 0.000 0.297 60 I C 0.333 176.574 176.117 0.207 0.000 1.011 60 I CA -0.447 60.953 61.300 0.167 0.000 1.107 60 I CB 2.175 40.216 38.000 0.068 0.000 1.285 60 I HN 0.851 nan 8.210 nan 0.000 0.436 61 E N 5.154 125.430 120.200 0.126 0.000 2.465 61 E HA 0.100 4.450 4.350 0.001 0.000 0.260 61 E C -1.089 175.357 176.600 -0.256 0.000 0.980 61 E CA 0.301 56.532 56.400 -0.283 0.000 0.927 61 E CB 0.664 30.287 29.700 -0.128 0.000 0.934 61 E HN 0.668 nan 8.360 nan 0.000 0.459 62 S N 3.237 118.705 115.700 -0.387 0.000 2.851 62 S HA 0.404 4.874 4.470 0.001 0.000 0.317 62 S C -0.591 173.908 174.600 -0.169 0.000 1.144 62 S CA -0.929 57.158 58.200 -0.189 0.000 0.862 62 S CB 1.213 64.352 63.200 -0.102 0.000 1.259 62 S HN 0.604 nan 8.310 nan 0.000 0.564 63 R N 1.229 121.672 120.500 -0.095 0.000 2.594 63 R HA 0.277 4.618 4.340 0.001 0.000 0.272 63 R C -2.632 173.621 176.300 -0.078 0.000 1.074 63 R CA -1.393 54.663 56.100 -0.074 0.000 1.105 63 R CB -0.135 30.138 30.300 -0.044 0.000 1.008 63 R HN 0.267 nan 8.270 nan 0.000 0.472 64 P HA -0.063 nan 4.420 nan 0.000 0.266 64 P C -0.189 177.077 177.300 -0.056 0.000 1.193 64 P CA 0.554 63.618 63.100 -0.060 0.000 0.770 64 P CB 0.429 32.102 31.700 -0.046 0.000 0.836 65 I N -0.314 120.222 120.570 -0.058 0.000 4.774 65 I HA 0.107 4.277 4.170 0.001 0.000 0.330 65 I C 0.146 176.219 176.117 -0.073 0.000 1.287 65 I CA 0.280 61.531 61.300 -0.082 0.000 1.311 65 I CB 0.645 38.570 38.000 -0.125 0.000 1.315 65 I HN 0.451 nan 8.210 nan 0.000 0.459 66 S N 0.792 116.466 115.700 -0.043 0.000 2.714 66 S HA 0.149 4.619 4.470 0.001 0.000 0.297 66 S C -0.833 173.762 174.600 -0.010 0.000 0.993 66 S CA -0.947 57.236 58.200 -0.028 0.000 0.844 66 S CB 0.951 64.133 63.200 -0.030 0.000 1.043 66 S HN 0.147 nan 8.310 nan 0.000 0.457 67 K N 1.524 121.921 120.400 -0.006 0.000 2.476 67 K HA -0.056 4.264 4.320 0.001 0.000 0.273 67 K C 0.981 177.589 176.600 0.013 0.000 1.056 67 K CA 1.344 57.632 56.287 0.002 0.000 1.150 67 K CB -0.032 32.468 32.500 0.001 0.000 0.838 67 K HN 0.987 nan 8.250 nan 0.000 0.486 68 R N 1.922 122.435 120.500 0.023 0.000 3.426 68 R HA -0.146 4.194 4.340 0.001 0.000 0.478 68 R C -0.981 175.370 176.300 0.086 0.000 0.673 68 R CA 1.897 58.023 56.100 0.043 0.000 1.455 68 R CB -1.224 29.096 30.300 0.032 0.000 2.122 68 R HN 0.657 nan 8.270 nan 0.000 0.418 69 K N 0.771 121.213 120.400 0.069 0.000 2.357 69 K HA 0.314 4.634 4.320 0.001 0.000 0.251 69 K C -0.452 176.184 176.600 0.060 0.000 1.069 69 K CA -0.557 55.789 56.287 0.099 0.000 0.994 69 K CB 0.695 33.227 32.500 0.055 0.000 1.411 69 K HN 0.014 nan 8.250 nan 0.000 0.450 70 R N 2.056 122.611 120.500 0.093 0.000 2.700 70 R HA 0.299 4.639 4.340 0.001 0.000 0.399 70 R C -1.277 174.653 176.300 -0.617 0.000 1.115 70 R CA -0.091 55.887 56.100 -0.204 0.000 1.058 70 R CB 0.219 30.356 30.300 -0.272 0.000 1.389 70 R HN 0.293 nan 8.270 nan 0.000 0.582 71 F N -1.030 118.970 119.950 0.084 0.000 2.654 71 F HA 0.541 5.068 4.527 0.001 0.000 0.308 71 F C -0.037 175.806 175.800 0.073 0.000 1.108 71 F CA -0.950 57.083 58.000 0.055 0.000 0.957 71 F CB 1.781 40.794 39.000 0.022 0.000 1.309 71 F HN -0.282 nan 8.300 nan 0.000 0.446 72 R N 0.827 121.465 120.500 0.230 0.000 2.750 72 R HA 0.703 5.044 4.340 0.001 0.000 0.281 72 R C -1.624 174.732 176.300 0.094 0.000 0.972 72 R CA -1.253 54.942 56.100 0.158 0.000 0.912 72 R CB 2.382 32.753 30.300 0.119 0.000 1.187 72 R HN 0.342 nan 8.270 nan 0.000 0.464 73 V N 3.835 123.781 119.914 0.052 0.000 2.485 73 V HA -0.064 4.057 4.120 0.001 0.000 0.287 73 V C 1.396 177.467 176.094 -0.037 0.000 1.022 73 V CA 0.178 62.448 62.300 -0.049 0.000 1.067 73 V CB 0.791 32.549 31.823 -0.107 0.000 0.967 73 V HN 0.661 nan 8.190 nan 0.000 0.479 74 L N 6.117 127.293 121.223 -0.077 0.000 2.341 74 L HA 0.225 4.566 4.340 0.001 0.000 0.214 74 L C 0.944 177.784 176.870 -0.049 0.000 1.115 74 L CA 1.332 56.147 54.840 -0.042 0.000 0.820 74 L CB -0.370 41.666 42.059 -0.039 0.000 0.944 74 L HN 1.001 nan 8.230 nan 0.000 0.452 75 R N -2.089 118.331 120.500 -0.135 0.000 3.452 75 R HA 0.152 4.492 4.340 0.001 0.000 0.279 75 R C -1.734 174.422 176.300 -0.241 0.000 0.955 75 R CA -0.935 55.109 56.100 -0.095 0.000 0.835 75 R CB -0.002 30.281 30.300 -0.030 0.000 1.357 75 R HN -0.113 nan 8.270 nan 0.000 0.536 76 L N 1.531 122.702 121.223 -0.087 0.000 2.326 76 L HA 0.457 4.798 4.340 0.001 0.000 0.278 76 L C 0.199 177.038 176.870 -0.050 0.000 1.092 76 L CA -0.121 54.667 54.840 -0.087 0.000 0.810 76 L CB 1.872 44.027 42.059 0.160 0.000 1.153 76 L HN 0.668 nan 8.230 nan 0.000 0.439 77 V N 2.225 122.098 119.914 -0.068 0.000 3.605 77 V HA 0.375 4.495 4.120 0.001 0.000 0.284 77 V C -0.001 176.078 176.094 -0.024 0.000 1.386 77 V CA 0.368 62.641 62.300 -0.045 0.000 1.053 77 V CB -0.950 30.836 31.823 -0.062 0.000 0.857 77 V HN 0.897 nan 8.190 nan 0.000 0.436 78 E N -0.561 119.630 120.200 -0.015 0.000 2.935 78 E HA 0.273 4.624 4.350 0.001 0.000 0.321 78 E C -0.531 176.074 176.600 0.008 0.000 1.070 78 E CA -0.001 56.397 56.400 -0.003 0.000 0.882 78 E CB 0.882 30.576 29.700 -0.011 0.000 1.224 78 E HN -0.009 nan 8.360 nan 0.000 0.445 79 S N 2.550 118.260 115.700 0.017 0.000 2.629 79 S HA 0.442 4.912 4.470 0.001 0.000 0.250 79 S C 0.888 175.498 174.600 0.016 0.000 1.318 79 S CA 0.374 58.589 58.200 0.024 0.000 0.970 79 S CB -0.192 63.021 63.200 0.021 0.000 0.996 79 S HN 1.171 nan 8.310 nan 0.000 0.563 80 G N 0.512 109.322 108.800 0.016 0.000 2.572 80 G HA2 -0.062 3.898 3.960 0.001 0.000 0.254 80 G HA3 -0.062 3.898 3.960 0.001 0.000 0.254 80 G C 0.274 175.179 174.900 0.007 0.000 0.688 80 G CA 0.181 45.288 45.100 0.012 0.000 1.025 80 G HN 0.623 nan 8.290 nan 0.000 0.313 81 R N 2.408 122.912 120.500 0.006 0.000 2.493 81 R HA 0.027 4.367 4.340 0.001 0.000 0.404 81 R C 1.654 177.957 176.300 0.005 0.000 0.834 81 R CA -0.576 55.525 56.100 0.003 0.000 1.056 81 R CB -0.153 30.145 30.300 -0.003 0.000 1.620 81 R HN 0.586 nan 8.270 nan 0.000 0.570 82 M N 1.255 120.860 119.600 0.008 0.000 2.699 82 M HA -0.174 4.306 4.480 0.001 0.000 0.253 82 M C 1.257 177.566 176.300 0.014 0.000 1.062 82 M CA 1.508 56.815 55.300 0.012 0.000 1.050 82 M CB -0.792 31.816 32.600 0.013 0.000 1.380 82 M HN 0.170 nan 8.290 nan 0.000 0.520 83 D N 0.228 120.634 120.400 0.011 0.000 2.149 83 D HA -0.110 4.530 4.640 0.001 0.000 0.206 83 D C 2.088 178.398 176.300 0.016 0.000 0.967 83 D CA 0.792 54.799 54.000 0.011 0.000 0.848 83 D CB -0.851 39.953 40.800 0.007 0.000 0.998 83 D HN 0.360 nan 8.370 nan 0.000 0.474 84 L N 0.725 121.955 121.223 0.013 0.000 2.013 84 L HA -0.166 4.174 4.340 0.001 0.000 0.212 84 L C 2.793 179.685 176.870 0.036 0.000 1.073 84 L CA 0.933 55.783 54.840 0.017 0.000 0.753 84 L CB -0.596 41.466 42.059 0.005 0.000 0.890 84 L HN -0.051 nan 8.230 nan 0.000 0.432 85 V N -0.221 119.712 119.914 0.031 0.000 2.794 85 V HA -0.257 3.864 4.120 0.001 0.000 0.260 85 V C 2.491 178.640 176.094 0.092 0.000 1.103 85 V CA 1.436 63.769 62.300 0.055 0.000 1.125 85 V CB -0.549 31.295 31.823 0.034 0.000 0.702 85 V HN 0.442 nan 8.190 nan 0.000 0.494 86 E N -0.083 120.151 120.200 0.058 0.000 2.016 86 E HA -0.116 4.234 4.350 0.001 0.000 0.190 86 E C 2.242 178.868 176.600 0.043 0.000 0.985 86 E CA 0.673 57.099 56.400 0.043 0.000 0.802 86 E CB -0.464 29.248 29.700 0.019 0.000 0.762 86 E HN 0.391 nan 8.360 nan 0.000 0.448 87 K N 0.549 120.973 120.400 0.040 0.000 2.163 87 K HA -0.228 4.093 4.320 0.001 0.000 0.210 87 K C 2.176 178.797 176.600 0.035 0.000 1.048 87 K CA 1.533 57.837 56.287 0.027 0.000 0.928 87 K CB -0.996 31.527 32.500 0.038 0.000 0.716 87 K HN 0.346 nan 8.250 nan 0.000 0.459 88 Y N 0.385 120.660 120.300 -0.042 0.000 2.448 88 Y HA 0.100 4.650 4.550 0.000 0.000 0.289 88 Y C 1.898 177.765 175.900 -0.055 0.000 1.114 88 Y CA 0.581 58.654 58.100 -0.046 0.000 1.235 88 Y CB 0.100 38.548 38.460 -0.020 0.000 1.045 88 Y HN -0.093 nan 8.280 nan 0.000 0.554 89 L N -0.169 121.075 121.223 0.034 0.000 2.217 89 L HA -0.171 4.169 4.340 0.001 0.000 0.211 89 L C 1.794 178.567 176.870 -0.162 0.000 1.107 89 L CA 0.416 55.221 54.840 -0.058 0.000 0.783 89 L CB -0.337 41.747 42.059 0.041 0.000 0.919 89 L HN 0.310 nan 8.230 nan 0.000 0.442 90 I N -0.410 120.071 120.570 -0.149 0.000 2.333 90 I HA -0.173 3.998 4.170 0.001 0.000 0.246 90 I C 2.563 178.508 176.117 -0.285 0.000 1.106 90 I CA 1.167 62.368 61.300 -0.165 0.000 1.411 90 I CB -1.167 36.767 38.000 -0.110 0.000 1.082 90 I HN 0.207 nan 8.210 nan 0.000 0.420 91 R N 1.019 121.290 120.500 -0.381 0.000 2.103 91 R HA -0.193 4.147 4.340 0.001 0.000 0.242 91 R C 2.228 177.920 176.300 -1.013 0.000 1.142 91 R CA 1.811 57.527 56.100 -0.640 0.000 0.960 91 R CB -0.317 29.646 30.300 -0.561 0.000 0.858 91 R HN 0.466 nan 8.270 nan 0.000 0.439 92 R N 0.144 120.246 120.500 -0.663 0.000 2.310 92 R HA 0.034 4.375 4.340 0.001 0.000 0.202 92 R C 1.458 177.666 176.300 -0.152 0.000 0.933 92 R CA 0.502 56.389 56.100 -0.354 0.000 1.054 92 R CB 0.098 30.257 30.300 -0.236 0.000 0.985 92 R HN 0.268 nan 8.270 nan 0.000 0.489 93 Q N 1.136 120.821 119.800 -0.193 0.000 1.990 93 Q HA -0.018 4.322 4.340 0.001 0.000 0.195 93 Q C 1.344 177.313 176.000 -0.052 0.000 0.977 93 Q CA 1.364 57.113 55.803 -0.090 0.000 0.828 93 Q CB -0.026 28.658 28.738 -0.089 0.000 0.896 93 Q HN 0.494 nan 8.270 nan 0.000 0.447 94 N N 0.457 119.102 118.700 -0.092 0.000 2.192 94 N HA -0.215 4.526 4.740 0.001 0.000 0.188 94 N C 1.720 177.276 175.510 0.077 0.000 1.013 94 N CA 1.227 54.259 53.050 -0.030 0.000 0.863 94 N CB -0.585 37.865 38.487 -0.063 0.000 0.990 94 N HN 0.268 nan 8.380 nan 0.000 0.430 95 Y N 1.793 122.064 120.300 -0.048 0.000 2.069 95 Y HA -0.192 4.358 4.550 0.001 0.000 0.278 95 Y C 2.596 178.477 175.900 -0.032 0.000 1.175 95 Y CA 0.735 58.809 58.100 -0.043 0.000 1.134 95 Y CB -1.018 37.407 38.460 -0.059 0.000 0.965 95 Y HN 0.258 nan 8.280 nan 0.000 0.498 96 E N 0.015 120.303 120.200 0.145 0.000 2.187 96 E HA -0.218 4.133 4.350 0.001 0.000 0.199 96 E C 1.734 178.364 176.600 0.049 0.000 1.004 96 E CA 1.743 58.184 56.400 0.069 0.000 0.813 96 E CB -0.108 29.617 29.700 0.041 0.000 0.736 96 E HN 0.501 nan 8.360 nan 0.000 0.468 97 S N -0.630 115.103 115.700 0.054 0.000 2.575 97 S HA 0.095 4.566 4.470 0.001 0.000 0.215 97 S C 1.279 175.904 174.600 0.041 0.000 0.966 97 S CA -0.254 57.968 58.200 0.036 0.000 0.911 97 S CB 0.213 63.428 63.200 0.025 0.000 0.780 97 S HN 0.197 nan 8.310 nan 0.000 0.514 98 L N 2.874 124.132 121.223 0.058 0.000 2.783 98 L HA 0.313 4.653 4.340 0.001 0.000 0.236 98 L C 0.673 177.550 176.870 0.012 0.000 1.225 98 L CA -0.340 54.527 54.840 0.045 0.000 1.026 98 L CB -0.072 42.033 42.059 0.077 0.000 1.314 98 L HN 0.392 nan 8.230 nan 0.000 0.489 99 S N -1.011 114.695 115.700 0.010 0.000 2.694 99 S HA 0.577 5.047 4.470 0.001 0.000 0.278 99 S C -0.293 174.306 174.600 -0.001 0.000 1.152 99 S CA -0.854 57.346 58.200 -0.002 0.000 1.010 99 S CB 1.319 64.519 63.200 0.001 0.000 1.104 99 S HN 0.119 nan 8.310 nan 0.000 0.547 100 K N 0.228 120.626 120.400 -0.005 0.000 2.507 100 K HA 0.831 5.152 4.320 0.001 0.000 0.251 100 K C -0.210 176.389 176.600 -0.003 0.000 0.943 100 K CA -0.732 55.553 56.287 -0.003 0.000 0.794 100 K CB 1.817 34.314 32.500 -0.006 0.000 1.188 100 K HN 0.963 nan 8.250 nan 0.000 0.428 101 R N 0.000 120.499 120.500 -0.001 0.000 2.786 101 R HA 0.000 4.340 4.340 0.001 0.000 0.208 101 R CA 0.000 nan 56.100 nan 0.000 0.921 101 R CB 0.000 nan 30.300 nan 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535