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 1r4c_1_F DATA FIRST_RESID 11 DATA SEQUENCE GGPMDASVEE EGVRRALDFA VGEYNKASND MYHSRALQVV RARKQIVAGV DATA SEQUENCE NYFLDVELGR TTcTKTQPNL DNcPFHDQPH LKRKAFcSFQ IYAVPWQGTM DATA SEQUENCE TLSKSTcQDA 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 11 G C 0.000 174.919 174.900 0.032 0.000 0.946 11 G CA 0.000 45.114 45.100 0.023 0.000 0.502 12 G N -0.904 107.915 108.800 0.032 0.000 2.838 12 G HA2 0.406 4.365 3.960 -0.001 0.000 0.118 12 G HA3 0.406 4.365 3.960 -0.001 0.000 0.118 12 G C -2.754 172.166 174.900 0.033 0.000 1.028 12 G CA 0.293 45.416 45.100 0.039 0.000 1.360 12 G HN 0.796 nan 8.290 nan 0.000 0.575 13 P HA 0.252 nan 4.420 nan 0.000 0.245 13 P C -0.607 176.705 177.300 0.020 0.000 1.123 13 P CA 1.050 64.164 63.100 0.023 0.000 0.853 13 P CB 0.010 31.722 31.700 0.020 0.000 0.786 14 M N 2.764 122.376 119.600 0.019 0.000 2.321 14 M HA 0.236 4.716 4.480 -0.001 0.000 0.315 14 M C -0.123 176.186 176.300 0.014 0.000 1.052 14 M CA -1.307 54.002 55.300 0.016 0.000 0.936 14 M CB 1.596 34.205 32.600 0.016 0.000 1.639 14 M HN 0.124 nan 8.290 nan 0.000 0.433 15 D N 2.153 122.560 120.400 0.012 0.000 2.390 15 D HA 0.462 5.101 4.640 -0.001 0.000 0.236 15 D C -0.198 176.109 176.300 0.010 0.000 1.189 15 D CA 0.130 54.136 54.000 0.010 0.000 0.887 15 D CB 0.572 41.377 40.800 0.008 0.000 1.198 15 D HN 0.645 nan 8.370 nan 0.000 0.444 16 A N 0.196 123.022 122.820 0.010 0.000 2.574 16 A HA 0.556 4.876 4.320 -0.001 0.000 0.297 16 A C -0.299 177.290 177.584 0.009 0.000 1.062 16 A CA -0.748 51.295 52.037 0.010 0.000 0.686 16 A CB 1.490 20.497 19.000 0.011 0.000 1.285 16 A HN 0.503 nan 8.150 nan 0.000 0.403 17 S N 0.394 116.098 115.700 0.008 0.000 2.646 17 S HA 0.454 4.923 4.470 -0.001 0.000 0.276 17 S C 0.706 175.311 174.600 0.009 0.000 1.222 17 S CA -0.011 58.194 58.200 0.008 0.000 1.014 17 S CB 1.147 64.351 63.200 0.007 0.000 0.991 17 S HN 1.200 nan 8.310 nan 0.000 0.533 18 V N 1.940 121.860 119.914 0.009 0.000 3.380 18 V HA 0.012 4.132 4.120 -0.001 0.000 0.268 18 V C 2.202 178.302 176.094 0.011 0.000 1.168 18 V CA 1.050 63.356 62.300 0.011 0.000 1.156 18 V CB -1.082 30.747 31.823 0.009 0.000 0.785 18 V HN 0.790 nan 8.190 nan 0.000 0.487 19 E N 0.498 120.703 120.200 0.009 0.000 2.112 19 E HA -0.062 4.287 4.350 -0.001 0.000 0.190 19 E C 1.148 177.753 176.600 0.010 0.000 0.979 19 E CA 0.086 56.492 56.400 0.009 0.000 0.814 19 E CB -0.078 29.627 29.700 0.007 0.000 0.762 19 E HN 0.684 nan 8.360 nan 0.000 0.460 20 E N 1.506 121.712 120.200 0.009 0.000 2.694 20 E HA -0.148 4.202 4.350 -0.001 0.000 0.250 20 E C 0.967 177.574 176.600 0.011 0.000 0.963 20 E CA 0.055 56.460 56.400 0.009 0.000 0.949 20 E CB 0.414 30.119 29.700 0.009 0.000 0.911 20 E HN 0.150 nan 8.360 nan 0.000 0.500 21 E N 3.260 123.465 120.200 0.010 0.000 2.097 21 E HA -0.241 4.108 4.350 -0.001 0.000 0.196 21 E C 1.728 178.335 176.600 0.012 0.000 1.000 21 E CA 1.657 58.063 56.400 0.011 0.000 0.804 21 E CB -0.190 29.515 29.700 0.008 0.000 0.740 21 E HN 0.780 nan 8.360 nan 0.000 0.454 22 G N 0.208 109.013 108.800 0.008 0.000 2.440 22 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.218 22 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.218 22 G C 1.663 176.572 174.900 0.014 0.000 1.154 22 G CA 1.014 46.118 45.100 0.006 0.000 0.767 22 G HN 0.259 nan 8.290 nan 0.000 0.552 23 V N 0.623 120.548 119.914 0.017 0.000 2.295 23 V HA -0.143 3.977 4.120 -0.001 0.000 0.246 23 V C 2.811 178.925 176.094 0.032 0.000 1.049 23 V CA 2.177 64.491 62.300 0.024 0.000 1.024 23 V CB -0.435 31.399 31.823 0.019 0.000 0.648 23 V HN 0.312 nan 8.190 nan 0.000 0.447 24 R N 0.050 120.568 120.500 0.029 0.000 2.092 24 R HA -0.068 4.272 4.340 -0.001 0.000 0.231 24 R C 2.428 178.758 176.300 0.051 0.000 1.119 24 R CA 1.404 57.525 56.100 0.036 0.000 0.970 24 R CB -0.301 30.016 30.300 0.029 0.000 0.864 24 R HN 0.414 nan 8.270 nan 0.000 0.440 25 R N -0.553 119.975 120.500 0.046 0.000 2.075 25 R HA -0.019 4.321 4.340 -0.001 0.000 0.232 25 R C 2.191 178.549 176.300 0.098 0.000 1.126 25 R CA 1.260 57.396 56.100 0.060 0.000 0.963 25 R CB -0.428 29.888 30.300 0.028 0.000 0.858 25 R HN 0.260 nan 8.270 nan 0.000 0.435 26 A N 1.569 124.436 122.820 0.078 0.000 1.902 26 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 26 A C 2.137 179.825 177.584 0.173 0.000 1.181 26 A CA 1.129 53.239 52.037 0.122 0.000 0.623 26 A CB -0.485 18.559 19.000 0.073 0.000 0.818 26 A HN 0.236 nan 8.150 nan 0.000 0.443 27 L N 0.117 121.403 121.223 0.105 0.000 1.994 27 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 27 L C 1.693 178.616 176.870 0.088 0.000 1.071 27 L CA 2.667 57.553 54.840 0.078 0.000 0.745 27 L CB -0.743 41.343 42.059 0.044 0.000 0.892 27 L HN 0.328 nan 8.230 nan 0.000 0.431 28 D N -0.842 119.619 120.400 0.102 0.000 2.123 28 D HA -0.247 4.393 4.640 -0.001 0.000 0.196 28 D C 2.022 178.401 176.300 0.132 0.000 0.992 28 D CA 1.644 55.706 54.000 0.103 0.000 0.833 28 D CB -0.367 40.494 40.800 0.101 0.000 0.954 28 D HN 0.440 nan 8.370 nan 0.000 0.455 29 F N 1.686 121.656 119.950 0.033 0.000 2.095 29 F HA -0.172 4.355 4.527 -0.001 0.000 0.298 29 F C 2.178 178.004 175.800 0.043 0.000 1.104 29 F CA 1.728 59.749 58.000 0.036 0.000 1.232 29 F CB -0.383 38.634 39.000 0.027 0.000 0.987 29 F HN -0.055 nan 8.300 nan 0.000 0.475 30 A N -0.002 122.795 122.820 -0.039 0.000 1.902 30 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 30 A C 2.319 179.835 177.584 -0.114 0.000 1.181 30 A CA 1.981 53.932 52.037 -0.142 0.000 0.623 30 A CB -1.416 17.599 19.000 0.025 0.000 0.818 30 A HN 0.295 nan 8.150 nan 0.000 0.443 31 V N 0.047 119.931 119.914 -0.051 0.000 2.343 31 V HA -0.199 3.920 4.120 -0.001 0.000 0.247 31 V C 2.839 178.933 176.094 -0.001 0.000 1.051 31 V CA 1.964 64.246 62.300 -0.031 0.000 1.036 31 V CB -1.536 30.273 31.823 -0.024 0.000 0.654 31 V HN 0.620 nan 8.190 nan 0.000 0.451 32 G N -0.378 108.403 108.800 -0.032 0.000 2.469 32 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.219 32 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.219 32 G C 1.493 176.333 174.900 -0.101 0.000 1.150 32 G CA 0.851 45.931 45.100 -0.033 0.000 0.763 32 G HN 0.491 nan 8.290 nan 0.000 0.561 33 E N -0.307 119.746 120.200 -0.245 0.000 2.107 33 E HA -0.086 4.264 4.350 -0.001 0.000 0.191 33 E C 2.012 178.556 176.600 -0.094 0.000 0.982 33 E CA 0.606 56.861 56.400 -0.241 0.000 0.809 33 E CB -0.448 29.000 29.700 -0.420 0.000 0.756 33 E HN 0.619 nan 8.360 nan 0.000 0.459 34 Y N 2.537 122.744 120.300 -0.154 0.000 2.128 34 Y HA -0.219 4.331 4.550 -0.001 0.000 0.284 34 Y C 1.982 177.831 175.900 -0.084 0.000 1.154 34 Y CA 1.813 59.850 58.100 -0.105 0.000 1.149 34 Y CB -0.182 38.219 38.460 -0.099 0.000 0.976 34 Y HN 0.005 nan 8.280 nan 0.000 0.505 35 N N 0.610 119.351 118.700 0.068 0.000 2.104 35 N HA -0.187 4.552 4.740 -0.001 0.000 0.190 35 N C 1.707 177.177 175.510 -0.068 0.000 1.024 35 N CA 1.775 54.824 53.050 -0.002 0.000 0.853 35 N CB -0.314 38.213 38.487 0.067 0.000 1.008 35 N HN 0.459 nan 8.380 nan 0.000 0.424 36 K N 0.673 121.040 120.400 -0.055 0.000 2.152 36 K HA -0.029 4.291 4.320 -0.001 0.000 0.206 36 K C 1.903 178.448 176.600 -0.091 0.000 1.048 36 K CA 1.220 57.473 56.287 -0.056 0.000 0.933 36 K CB -0.015 32.455 32.500 -0.050 0.000 0.721 36 K HN 0.145 nan 8.250 nan 0.000 0.447 37 A N 1.096 123.830 122.820 -0.144 0.000 2.030 37 A HA -0.004 4.316 4.320 -0.001 0.000 0.215 37 A C 1.173 178.636 177.584 -0.201 0.000 1.164 37 A CA 0.341 52.283 52.037 -0.159 0.000 0.697 37 A CB -0.065 18.835 19.000 -0.167 0.000 0.827 37 A HN 0.303 nan 8.150 nan 0.000 0.457 38 S N -0.076 115.451 115.700 -0.288 0.000 2.601 38 S HA 0.188 4.657 4.470 -0.001 0.000 0.271 38 S C 0.329 174.844 174.600 -0.141 0.000 1.305 38 S CA -0.500 57.538 58.200 -0.269 0.000 1.022 38 S CB 0.470 63.434 63.200 -0.395 0.000 0.940 38 S HN 0.363 nan 8.310 nan 0.000 0.525 39 N N 1.269 119.908 118.700 -0.102 0.000 2.383 39 N HA 0.033 4.773 4.740 -0.001 0.000 0.192 39 N C -0.446 175.036 175.510 -0.047 0.000 1.141 39 N CA 0.114 53.126 53.050 -0.064 0.000 0.851 39 N CB -0.176 38.281 38.487 -0.050 0.000 0.976 39 N HN 0.684 nan 8.380 nan 0.000 0.465 40 D N 1.509 121.885 120.400 -0.040 0.000 2.389 40 D HA -0.007 4.633 4.640 -0.001 0.000 0.247 40 D C 1.664 177.951 176.300 -0.021 0.000 1.128 40 D CA -0.202 53.798 54.000 0.001 0.000 0.884 40 D CB 0.981 41.813 40.800 0.054 0.000 1.194 40 D HN 0.104 nan 8.370 nan 0.000 0.441 41 M N 1.965 121.515 119.600 -0.083 0.000 2.492 41 M HA -0.011 4.469 4.480 -0.001 0.000 0.262 41 M C -0.271 175.917 176.300 -0.187 0.000 1.090 41 M CA 0.504 55.700 55.300 -0.174 0.000 1.110 41 M CB -0.031 32.397 32.600 -0.288 0.000 1.407 41 M HN 0.099 nan 8.290 nan 0.000 0.470 42 Y N 1.179 121.502 120.300 0.039 0.000 2.301 42 Y HA 0.320 4.870 4.550 -0.001 0.000 0.325 42 Y C 0.226 176.185 175.900 0.097 0.000 1.203 42 Y CA -0.768 57.372 58.100 0.066 0.000 1.255 42 Y CB 0.273 38.765 38.460 0.054 0.000 1.232 42 Y HN 0.148 nan 8.280 nan 0.000 0.501 43 H N 0.735 119.935 119.070 0.217 0.000 2.646 43 H HA 0.399 4.954 4.556 -0.001 0.000 0.325 43 H C -0.633 174.774 175.328 0.131 0.000 1.075 43 H CA -0.038 56.093 56.048 0.138 0.000 1.421 43 H CB 0.667 30.489 29.762 0.100 0.000 1.461 43 H HN 0.599 nan 8.280 nan 0.000 0.525 44 S N 4.144 119.625 115.700 -0.365 0.000 2.651 44 S HA 0.576 5.046 4.470 -0.001 0.000 0.291 44 S C -0.599 173.705 174.600 -0.494 0.000 1.141 44 S CA -0.957 57.088 58.200 -0.259 0.000 1.027 44 S CB 1.080 64.244 63.200 -0.061 0.000 1.043 44 S HN 0.831 nan 8.310 nan 0.000 0.530 45 R N -0.119 120.254 120.500 -0.211 0.000 2.764 45 R HA 0.787 5.126 4.340 -0.001 0.000 0.270 45 R C -1.205 175.040 176.300 -0.090 0.000 1.014 45 R CA -1.111 54.920 56.100 -0.114 0.000 0.904 45 R CB 0.977 31.315 30.300 0.063 0.000 1.236 45 R HN 0.560 nan 8.270 nan 0.000 0.466 46 A N 2.001 124.784 122.820 -0.062 0.000 2.491 46 A HA 0.195 4.515 4.320 -0.001 0.000 0.261 46 A C 0.733 178.292 177.584 -0.042 0.000 1.101 46 A CA -0.489 51.509 52.037 -0.064 0.000 0.772 46 A CB -0.007 18.968 19.000 -0.042 0.000 1.043 46 A HN 0.774 nan 8.150 nan 0.000 0.501 47 L N 0.930 122.122 121.223 -0.052 0.000 2.127 47 L HA 0.098 4.437 4.340 -0.001 0.000 0.203 47 L C 1.201 178.054 176.870 -0.028 0.000 1.080 47 L CA 1.156 55.974 54.840 -0.037 0.000 0.768 47 L CB 0.067 42.101 42.059 -0.043 0.000 0.924 47 L HN 0.922 nan 8.230 nan 0.000 0.444 48 Q N -0.998 118.781 119.800 -0.034 0.000 2.438 48 Q HA 0.253 4.593 4.340 -0.001 0.000 0.272 48 Q C -1.828 174.156 176.000 -0.027 0.000 0.994 48 Q CA -0.501 55.287 55.803 -0.025 0.000 0.887 48 Q CB 2.260 30.985 28.738 -0.022 0.000 1.432 48 Q HN -0.172 nan 8.270 nan 0.000 0.392 49 V N 4.325 124.229 119.914 -0.018 0.000 2.334 49 V HA 0.148 4.267 4.120 -0.001 0.000 0.267 49 V C 0.759 176.846 176.094 -0.012 0.000 1.040 49 V CA -0.096 62.195 62.300 -0.015 0.000 0.866 49 V CB 0.929 32.748 31.823 -0.007 0.000 1.019 49 V HN 0.783 nan 8.190 nan 0.000 0.468 50 V N 5.642 125.548 119.914 -0.014 0.000 2.788 50 V HA 0.253 4.372 4.120 -0.001 0.000 0.251 50 V C 0.943 177.034 176.094 -0.005 0.000 1.068 50 V CA 1.281 63.574 62.300 -0.010 0.000 1.090 50 V CB -0.022 31.794 31.823 -0.013 0.000 0.710 50 V HN 0.851 nan 8.190 nan 0.000 0.467 51 R N -0.329 120.169 120.500 -0.003 0.000 2.561 51 R HA 0.611 4.951 4.340 -0.001 0.000 0.266 51 R C -1.598 174.705 176.300 0.004 0.000 1.091 51 R CA 0.145 56.246 56.100 0.001 0.000 0.927 51 R CB 1.861 32.162 30.300 0.002 0.000 1.240 51 R HN 0.214 nan 8.270 nan 0.000 0.449 52 A N 4.340 127.165 122.820 0.007 0.000 2.374 52 A HA 0.797 5.117 4.320 -0.001 0.000 0.305 52 A C -1.148 176.443 177.584 0.012 0.000 1.053 52 A CA -0.833 51.210 52.037 0.011 0.000 0.726 52 A CB 1.502 20.509 19.000 0.011 0.000 1.229 52 A HN 0.603 nan 8.150 nan 0.000 0.431 53 R N 0.940 121.449 120.500 0.015 0.000 2.808 53 R HA 0.649 4.988 4.340 -0.001 0.000 0.272 53 R C -1.168 175.143 176.300 0.018 0.000 0.995 53 R CA -0.706 55.403 56.100 0.016 0.000 0.917 53 R CB 2.357 32.667 30.300 0.017 0.000 1.217 53 R HN 0.814 nan 8.270 nan 0.000 0.471 54 K N 1.420 121.831 120.400 0.019 0.000 2.501 54 K HA 0.374 4.693 4.320 -0.001 0.000 0.252 54 K C -1.396 175.218 176.600 0.023 0.000 0.934 54 K CA -0.369 55.929 56.287 0.019 0.000 0.797 54 K CB 2.055 34.565 32.500 0.016 0.000 1.270 54 K HN 0.518 nan 8.250 nan 0.000 0.431 55 Q N 3.924 123.740 119.800 0.027 0.000 2.331 55 Q HA 0.327 4.666 4.340 -0.001 0.000 0.272 55 Q C -0.295 175.731 176.000 0.042 0.000 1.062 55 Q CA -1.089 54.736 55.803 0.037 0.000 0.806 55 Q CB 2.245 31.009 28.738 0.043 0.000 1.312 55 Q HN 0.655 nan 8.270 nan 0.000 0.431 56 I N 0.305 120.906 120.570 0.052 0.000 2.634 56 I HA 0.357 4.526 4.170 -0.001 0.000 0.284 56 I C -0.614 175.559 176.117 0.093 0.000 1.124 56 I CA -0.081 61.256 61.300 0.063 0.000 1.417 56 I CB 0.893 38.930 38.000 0.061 0.000 1.396 56 I HN 0.447 nan 8.210 nan 0.000 0.571 57 V N 6.721 126.691 119.914 0.093 0.000 2.448 57 V HA 0.865 4.985 4.120 -0.001 0.000 0.295 57 V C -0.276 175.930 176.094 0.187 0.000 1.025 57 V CA -0.020 62.360 62.300 0.134 0.000 0.859 57 V CB 0.986 32.840 31.823 0.052 0.000 0.988 57 V HN 1.230 nan 8.190 nan 0.000 0.431 58 A N 4.670 127.667 122.820 0.294 0.000 2.402 58 A HA 1.010 5.329 4.320 -0.001 0.000 0.291 58 A C -0.063 177.747 177.584 0.377 0.000 1.051 58 A CA 0.192 52.443 52.037 0.356 0.000 0.716 58 A CB 1.507 20.756 19.000 0.414 0.000 1.223 58 A HN 1.943 nan 8.150 nan 0.000 0.425 59 G N -0.390 108.566 108.800 0.259 0.000 2.494 59 G HA2 0.598 4.558 3.960 -0.001 0.000 0.308 59 G HA3 0.598 4.558 3.960 -0.001 0.000 0.308 59 G C -1.832 173.069 174.900 0.002 0.000 1.263 59 G CA -0.007 45.067 45.100 -0.044 0.000 0.840 59 G HN 1.304 nan 8.290 nan 0.000 0.479 60 V N 0.884 120.701 119.914 -0.162 0.000 2.709 60 V HA 0.557 4.677 4.120 -0.001 0.000 0.308 60 V C -1.061 174.926 176.094 -0.179 0.000 1.062 60 V CA -1.166 61.036 62.300 -0.164 0.000 0.901 60 V CB 1.995 33.649 31.823 -0.282 0.000 1.003 60 V HN 0.588 nan 8.190 nan 0.000 0.425 61 N N 2.181 120.772 118.700 -0.180 0.000 2.419 61 N HA 0.499 5.239 4.740 -0.001 0.000 0.277 61 N C -1.316 173.877 175.510 -0.528 0.000 1.006 61 N CA -0.251 52.624 53.050 -0.292 0.000 0.923 61 N CB 1.304 39.581 38.487 -0.349 0.000 1.140 61 N HN 0.562 nan 8.380 nan 0.000 0.488 62 Y N 1.710 121.792 120.300 -0.364 0.000 2.328 62 Y HA 0.394 4.944 4.550 -0.001 0.000 0.337 62 Y C -0.283 175.392 175.900 -0.376 0.000 1.008 62 Y CA -0.541 57.417 58.100 -0.236 0.000 1.129 62 Y CB 0.762 39.154 38.460 -0.114 0.000 1.185 62 Y HN 0.353 nan 8.280 nan 0.000 0.476 63 F N 4.720 124.785 119.950 0.191 0.000 2.347 63 F HA 0.485 5.012 4.527 -0.000 0.000 0.366 63 F C -0.660 175.239 175.800 0.166 0.000 1.107 63 F CA -0.660 57.431 58.000 0.153 0.000 1.058 63 F CB 0.677 39.731 39.000 0.090 0.000 1.236 63 F HN 0.161 nan 8.300 nan 0.000 0.456 64 L N 3.937 125.347 121.223 0.313 0.000 2.333 64 L HA 0.481 4.820 4.340 -0.001 0.000 0.280 64 L C -0.811 176.183 176.870 0.207 0.000 1.004 64 L CA -0.747 54.253 54.840 0.266 0.000 0.820 64 L CB 1.712 43.945 42.059 0.290 0.000 1.247 64 L HN 0.443 nan 8.230 nan 0.000 0.416 65 D N 3.614 124.107 120.400 0.154 0.000 2.349 65 D HA 0.443 5.082 4.640 -0.001 0.000 0.232 65 D C -0.728 175.639 176.300 0.112 0.000 1.071 65 D CA -0.087 53.973 54.000 0.100 0.000 0.832 65 D CB 2.912 43.777 40.800 0.108 0.000 1.086 65 D HN 0.077 nan 8.370 nan 0.000 0.504 66 V N 2.058 122.009 119.914 0.062 0.000 2.709 66 V HA 0.229 4.348 4.120 -0.001 0.000 0.308 66 V C 0.073 176.107 176.094 -0.101 0.000 1.062 66 V CA -0.919 61.412 62.300 0.052 0.000 0.901 66 V CB 2.575 34.508 31.823 0.184 0.000 1.003 66 V HN 0.419 nan 8.190 nan 0.000 0.425 67 E N 4.283 124.343 120.200 -0.233 0.000 2.146 67 E HA 0.573 4.923 4.350 -0.001 0.000 0.282 67 E C -1.449 174.968 176.600 -0.304 0.000 0.989 67 E CA -0.417 55.622 56.400 -0.602 0.000 0.799 67 E CB 1.038 30.257 29.700 -0.800 0.000 1.088 67 E HN 0.569 nan 8.360 nan 0.000 0.397 68 L N 3.169 124.241 121.223 -0.252 0.000 2.334 68 L HA 0.686 5.026 4.340 -0.001 0.000 0.273 68 L C 0.361 177.189 176.870 -0.071 0.000 1.013 68 L CA -0.944 53.858 54.840 -0.064 0.000 0.816 68 L CB 2.065 44.144 42.059 0.033 0.000 1.278 68 L HN 0.637 nan 8.230 nan 0.000 0.431 69 G N 0.982 109.830 108.800 0.080 0.000 2.571 69 G HA2 0.577 4.536 3.960 -0.001 0.000 0.304 69 G HA3 0.577 4.536 3.960 -0.001 0.000 0.304 69 G C -1.235 173.877 174.900 0.353 0.000 1.314 69 G CA -0.674 44.515 45.100 0.148 0.000 0.975 69 G HN 0.488 nan 8.290 nan 0.000 0.485 70 R N 0.334 121.003 120.500 0.282 0.000 2.442 70 R HA 0.451 4.791 4.340 -0.001 0.000 0.291 70 R C 1.073 177.570 176.300 0.328 0.000 1.069 70 R CA 0.123 56.393 56.100 0.283 0.000 1.022 70 R CB 0.604 31.067 30.300 0.271 0.000 0.976 70 R HN 0.685 nan 8.270 nan 0.000 0.443 71 T N -1.091 113.528 114.554 0.108 0.000 2.923 71 T HA 0.146 4.496 4.350 -0.001 0.000 0.281 71 T C 1.245 175.725 174.700 -0.367 0.000 0.995 71 T CA -0.343 61.659 62.100 -0.162 0.000 0.985 71 T CB 1.570 70.282 68.868 -0.260 0.000 1.114 71 T HN 0.644 nan 8.240 nan 0.000 0.548 72 T N -2.214 112.026 114.554 -0.523 0.000 3.148 72 T HA 0.153 4.503 4.350 -0.001 0.000 0.253 72 T C 0.727 175.313 174.700 -0.190 0.000 1.134 72 T CA -0.379 61.401 62.100 -0.532 0.000 1.051 72 T CB -1.042 67.591 68.868 -0.390 0.000 0.959 72 T HN 0.608 nan 8.240 nan 0.000 0.525 73 c N 3.870 122.385 118.600 -0.143 0.000 2.369 73 c HA 0.630 5.199 4.570 -0.001 0.000 0.358 73 c C 1.335 175.410 174.090 -0.025 0.000 1.274 73 c CA -0.997 55.287 56.329 -0.075 0.000 1.935 73 c CB 0.233 42.691 42.510 -0.087 0.000 2.431 73 c HN 0.682 nan 8.230 nan 0.000 0.545 74 T N 0.738 115.289 114.554 -0.006 0.000 2.868 74 T HA 0.214 4.564 4.350 -0.001 0.000 0.292 74 T C 0.888 175.587 174.700 -0.001 0.000 1.028 74 T CA -0.449 61.658 62.100 0.011 0.000 1.059 74 T CB 0.775 69.652 68.868 0.015 0.000 0.991 74 T HN 0.699 nan 8.240 nan 0.000 0.531 75 K N 0.377 120.780 120.400 0.005 0.000 2.211 75 K HA -0.070 4.249 4.320 -0.001 0.000 0.203 75 K C 2.367 178.964 176.600 -0.006 0.000 1.050 75 K CA 1.502 57.788 56.287 -0.002 0.000 0.945 75 K CB -0.440 32.062 32.500 0.004 0.000 0.732 75 K HN 0.893 nan 8.250 nan 0.000 0.451 76 T N -0.346 114.206 114.554 -0.003 0.000 3.113 76 T HA -0.127 4.223 4.350 -0.001 0.000 0.263 76 T C 0.712 175.407 174.700 -0.009 0.000 1.143 76 T CA 0.119 62.216 62.100 -0.005 0.000 1.090 76 T CB -0.280 68.587 68.868 -0.001 0.000 0.922 76 T HN 0.296 nan 8.240 nan 0.000 0.521 77 Q N 0.339 120.131 119.800 -0.014 0.000 2.266 77 Q HA 0.463 4.803 4.340 -0.001 0.000 0.261 77 Q C -2.342 173.643 176.000 -0.024 0.000 0.985 77 Q CA -2.383 53.409 55.803 -0.018 0.000 0.873 77 Q CB 1.787 30.513 28.738 -0.021 0.000 1.306 77 Q HN -0.064 nan 8.270 nan 0.000 0.447 78 P HA -0.212 nan 4.420 nan 0.000 0.214 78 P C 0.120 177.400 177.300 -0.033 0.000 1.172 78 P CA 1.464 64.549 63.100 -0.027 0.000 0.925 78 P CB 0.075 31.761 31.700 -0.024 0.000 0.793 79 N N -0.411 118.266 118.700 -0.038 0.000 2.441 79 N HA 0.066 4.806 4.740 -0.001 0.000 0.225 79 N C 1.376 176.853 175.510 -0.056 0.000 1.208 79 N CA 0.100 53.123 53.050 -0.044 0.000 0.847 79 N CB -0.322 38.139 38.487 -0.044 0.000 1.121 79 N HN 0.223 nan 8.380 nan 0.000 0.479 80 L N 0.189 121.379 121.223 -0.056 0.000 2.089 80 L HA -0.218 4.121 4.340 -0.001 0.000 0.213 80 L C 0.785 177.605 176.870 -0.084 0.000 1.079 80 L CA 1.531 56.330 54.840 -0.068 0.000 0.758 80 L CB -0.311 41.715 42.059 -0.056 0.000 0.891 80 L HN 0.047 nan 8.230 nan 0.000 0.433 81 D N -0.784 119.572 120.400 -0.074 0.000 2.336 81 D HA -0.077 4.563 4.640 -0.001 0.000 0.229 81 D C 1.332 177.573 176.300 -0.098 0.000 1.061 81 D CA 0.412 54.363 54.000 -0.081 0.000 0.875 81 D CB -0.253 40.509 40.800 -0.062 0.000 0.904 81 D HN 0.609 nan 8.370 nan 0.000 0.525 82 N N -1.100 117.537 118.700 -0.106 0.000 2.205 82 N HA -0.002 4.738 4.740 -0.001 0.000 0.201 82 N C 0.047 175.459 175.510 -0.164 0.000 1.128 82 N CA -0.419 52.562 53.050 -0.115 0.000 0.867 82 N CB 0.163 38.601 38.487 -0.082 0.000 0.996 82 N HN -0.057 nan 8.380 nan 0.000 0.503 83 c N 2.842 121.323 118.600 -0.199 0.000 2.642 83 c HA 0.245 4.815 4.570 -0.001 0.000 0.420 83 c C -1.840 172.036 174.090 -0.357 0.000 1.349 83 c CA -1.096 55.093 56.329 -0.234 0.000 1.821 83 c CB -0.040 42.340 42.510 -0.218 0.000 2.637 83 c HN 0.404 nan 8.230 nan 0.000 0.605 84 P HA 0.205 nan 4.420 nan 0.000 0.272 84 P C -0.664 176.429 177.300 -0.345 0.000 1.223 84 P CA -0.062 62.872 63.100 -0.277 0.000 0.784 84 P CB 0.227 31.848 31.700 -0.132 0.000 0.923 85 F N 0.330 120.241 119.950 -0.064 0.000 2.459 85 F HA 0.127 4.654 4.527 -0.000 0.000 0.346 85 F C 1.634 177.402 175.800 -0.053 0.000 1.128 85 F CA 0.353 58.327 58.000 -0.044 0.000 1.268 85 F CB -0.283 38.713 39.000 -0.007 0.000 1.161 85 F HN 0.349 nan 8.300 nan 0.000 0.583 86 H N 1.411 120.586 119.070 0.175 0.000 2.897 86 H HA 0.047 4.603 4.556 -0.001 0.000 0.347 86 H C 0.509 175.896 175.328 0.099 0.000 1.068 86 H CA 0.787 56.894 56.048 0.099 0.000 1.426 86 H CB 0.606 30.414 29.762 0.077 0.000 1.410 86 H HN 0.555 nan 8.280 nan 0.000 0.597 87 D N 1.063 121.575 120.400 0.188 0.000 2.520 87 D HA -0.011 4.628 4.640 -0.001 0.000 0.223 87 D C -0.158 176.178 176.300 0.060 0.000 1.186 87 D CA -0.218 53.847 54.000 0.108 0.000 0.821 87 D CB 0.374 41.221 40.800 0.077 0.000 1.072 87 D HN 0.250 nan 8.370 nan 0.000 0.518 88 Q N 1.158 120.999 119.800 0.068 0.000 2.306 88 Q HA 0.273 4.612 4.340 -0.001 0.000 0.241 88 Q C -1.532 174.420 176.000 -0.080 0.000 0.948 88 Q CA -1.701 54.100 55.803 -0.003 0.000 0.886 88 Q CB 0.988 29.734 28.738 0.014 0.000 1.227 88 Q HN -0.089 nan 8.270 nan 0.000 0.457 89 P HA -0.248 nan 4.420 nan 0.000 0.218 89 P C 0.753 177.827 177.300 -0.376 0.000 1.132 89 P CA 1.983 64.858 63.100 -0.375 0.000 0.968 89 P CB 0.125 31.436 31.700 -0.647 0.000 0.783 90 H N -2.620 116.438 119.070 -0.020 0.000 2.582 90 H HA 0.216 4.772 4.556 -0.001 0.000 0.269 90 H C 2.107 177.390 175.328 -0.074 0.000 0.962 90 H CA 0.419 56.447 56.048 -0.035 0.000 1.230 90 H CB -0.638 29.104 29.762 -0.033 0.000 1.445 90 H HN 0.125 nan 8.280 nan 0.000 0.528 91 L N 1.548 122.735 121.223 -0.061 0.000 2.083 91 L HA -0.120 4.219 4.340 -0.001 0.000 0.209 91 L C 1.239 178.027 176.870 -0.136 0.000 1.083 91 L CA 0.913 55.587 54.840 -0.277 0.000 0.752 91 L CB -0.496 41.207 42.059 -0.594 0.000 0.899 91 L HN 0.181 nan 8.230 nan 0.000 0.433 92 K N 1.959 122.360 120.400 0.001 0.000 2.361 92 K HA 0.118 4.438 4.320 -0.001 0.000 0.283 92 K C -0.450 176.180 176.600 0.049 0.000 1.078 92 K CA 0.266 56.596 56.287 0.072 0.000 1.041 92 K CB 0.298 32.834 32.500 0.059 0.000 0.932 92 K HN 0.185 nan 8.250 nan 0.000 0.462 93 R N 3.316 123.853 120.500 0.062 0.000 2.534 93 R HA 0.291 4.631 4.340 -0.001 0.000 0.301 93 R C -0.937 175.387 176.300 0.040 0.000 0.961 93 R CA -0.949 55.181 56.100 0.050 0.000 0.871 93 R CB 1.935 32.263 30.300 0.045 0.000 1.170 93 R HN 0.540 nan 8.270 nan 0.000 0.446 94 K N 1.208 121.621 120.400 0.021 0.000 2.324 94 K HA 0.675 4.995 4.320 -0.001 0.000 0.253 94 K C -1.263 175.333 176.600 -0.006 0.000 0.932 94 K CA -0.446 55.821 56.287 -0.033 0.000 0.799 94 K CB 2.372 34.844 32.500 -0.046 0.000 1.154 94 K HN 0.634 nan 8.250 nan 0.000 0.425 95 A N 2.585 125.354 122.820 -0.085 0.000 2.475 95 A HA 0.723 5.042 4.320 -0.001 0.000 0.301 95 A C -1.647 175.832 177.584 -0.174 0.000 1.059 95 A CA -0.657 51.370 52.037 -0.016 0.000 0.710 95 A CB 0.643 19.653 19.000 0.017 0.000 1.288 95 A HN 0.567 nan 8.150 nan 0.000 0.408 96 F N 1.158 121.089 119.950 -0.033 0.000 2.388 96 F HA 0.492 5.019 4.527 -0.000 0.000 0.358 96 F C 0.220 175.954 175.800 -0.109 0.000 1.122 96 F CA -0.306 57.661 58.000 -0.055 0.000 1.056 96 F CB 1.540 40.513 39.000 -0.045 0.000 1.155 96 F HN 0.560 nan 8.300 nan 0.000 0.461 97 c N 1.336 119.881 118.600 -0.091 0.000 2.454 97 c HA 0.711 5.280 4.570 -0.001 0.000 0.336 97 c C -0.152 173.680 174.090 -0.430 0.000 1.189 97 c CA -0.877 55.244 56.329 -0.346 0.000 1.877 97 c CB 1.494 43.593 42.510 -0.685 0.000 2.348 97 c HN 0.767 nan 8.230 nan 0.000 0.508 98 S N 1.482 116.922 115.700 -0.433 0.000 2.566 98 S HA 0.679 5.149 4.470 -0.001 0.000 0.324 98 S C -1.028 173.393 174.600 -0.299 0.000 1.081 98 S CA -0.266 57.782 58.200 -0.253 0.000 1.105 98 S CB 0.168 63.332 63.200 -0.060 0.000 0.981 98 S HN 0.482 nan 8.310 nan 0.000 0.464 99 F N 1.969 121.981 119.950 0.103 0.000 2.469 99 F HA 0.523 5.050 4.527 -0.001 0.000 0.332 99 F C 0.457 176.303 175.800 0.078 0.000 1.103 99 F CA -0.861 57.184 58.000 0.076 0.000 0.979 99 F CB 1.413 40.440 39.000 0.045 0.000 1.137 99 F HN 0.398 nan 8.300 nan 0.000 0.463 100 Q N 3.408 123.353 119.800 0.241 0.000 2.339 100 Q HA 0.627 4.967 4.340 -0.001 0.000 0.268 100 Q C -1.674 174.335 176.000 0.015 0.000 1.027 100 Q CA -0.605 55.217 55.803 0.031 0.000 0.759 100 Q CB 1.220 29.993 28.738 0.059 0.000 1.244 100 Q HN 0.654 nan 8.270 nan 0.000 0.464 101 I N 3.830 124.380 120.570 -0.033 0.000 2.406 101 I HA 0.228 4.398 4.170 -0.001 0.000 0.290 101 I C -1.019 175.129 176.117 0.051 0.000 0.999 101 I CA -0.697 60.613 61.300 0.015 0.000 1.124 101 I CB 1.187 39.181 38.000 -0.009 0.000 1.289 101 I HN 0.522 nan 8.210 nan 0.000 0.441 102 Y N 6.855 127.121 120.300 -0.056 0.000 2.350 102 Y HA 0.767 5.316 4.550 -0.001 0.000 0.340 102 Y C -0.262 175.611 175.900 -0.045 0.000 1.006 102 Y CA -0.935 57.130 58.100 -0.059 0.000 1.166 102 Y CB 0.818 39.244 38.460 -0.057 0.000 1.168 102 Y HN 0.653 nan 8.280 nan 0.000 0.502 103 A N 5.418 127.882 122.820 -0.593 0.000 2.355 103 A HA 0.735 5.054 4.320 -0.001 0.000 0.317 103 A C -1.699 175.393 177.584 -0.820 0.000 1.094 103 A CA -0.744 50.967 52.037 -0.543 0.000 0.764 103 A CB 1.244 20.165 19.000 -0.132 0.000 1.230 103 A HN 0.552 nan 8.150 nan 0.000 0.448 104 V N 4.373 123.837 119.914 -0.750 0.000 2.266 104 V HA 0.252 4.372 4.120 -0.001 0.000 0.271 104 V C -1.860 173.717 176.094 -0.862 0.000 1.032 104 V CA -1.043 60.703 62.300 -0.924 0.000 0.806 104 V CB 1.024 32.416 31.823 -0.717 0.000 1.052 104 V HN 0.787 nan 8.190 nan 0.000 0.449 105 P HA -0.119 nan 4.420 nan 0.000 0.216 105 P C 1.283 178.438 177.300 -0.241 0.000 1.150 105 P CA 1.396 64.252 63.100 -0.407 0.000 0.837 105 P CB 0.062 31.642 31.700 -0.200 0.000 0.786 106 W N -1.059 120.226 121.300 -0.025 0.000 2.937 106 W HA 0.161 4.821 4.660 -0.001 0.000 0.245 106 W C 1.332 177.840 176.519 -0.018 0.000 1.306 106 W CA 0.253 57.589 57.345 -0.016 0.000 1.470 106 W CB -1.308 28.146 29.460 -0.009 0.000 1.132 106 W HN -0.101 nan 8.180 nan 0.000 0.675 107 Q N 0.645 120.332 119.800 -0.188 0.000 2.281 107 Q HA 0.192 4.532 4.340 -0.001 0.000 0.215 107 Q C 1.817 177.754 176.000 -0.105 0.000 0.867 107 Q CA 0.875 56.628 55.803 -0.084 0.000 0.940 107 Q CB 0.372 29.038 28.738 -0.120 0.000 1.111 107 Q HN 0.477 nan 8.270 nan 0.000 0.513 108 G N 2.402 111.113 108.800 -0.150 0.000 2.187 108 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.261 108 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.261 108 G C 0.421 175.234 174.900 -0.144 0.000 1.000 108 G CA 1.026 46.049 45.100 -0.128 0.000 0.718 108 G HN 0.428 nan 8.290 nan 0.000 0.519 109 T N -2.271 112.171 114.554 -0.187 0.000 2.934 109 T HA 0.801 5.150 4.350 -0.001 0.000 0.283 109 T C -0.001 174.584 174.700 -0.193 0.000 1.005 109 T CA -0.685 61.320 62.100 -0.159 0.000 1.041 109 T CB 2.296 71.085 68.868 -0.131 0.000 1.042 109 T HN 0.339 nan 8.240 nan 0.000 0.505 110 M N 1.286 120.803 119.600 -0.138 0.000 2.433 110 M HA 0.452 4.932 4.480 -0.001 0.000 0.290 110 M C -1.126 175.137 176.300 -0.062 0.000 1.173 110 M CA -0.552 54.669 55.300 -0.131 0.000 0.905 110 M CB 3.091 35.605 32.600 -0.143 0.000 1.692 110 M HN 0.732 nan 8.290 nan 0.000 0.462 111 T N 2.490 117.039 114.554 -0.009 0.000 2.916 111 T HA 0.519 4.869 4.350 -0.001 0.000 0.298 111 T C -1.530 173.196 174.700 0.043 0.000 1.031 111 T CA -0.557 61.568 62.100 0.041 0.000 0.993 111 T CB 1.854 70.799 68.868 0.127 0.000 1.045 111 T HN 0.483 nan 8.240 nan 0.000 0.454 112 L N 3.331 124.566 121.223 0.021 0.000 2.268 112 L HA 0.452 4.791 4.340 -0.001 0.000 0.289 112 L C 1.095 177.999 176.870 0.057 0.000 1.064 112 L CA 0.592 55.450 54.840 0.029 0.000 0.824 112 L CB 0.500 42.563 42.059 0.008 0.000 1.202 112 L HN 0.682 nan 8.230 nan 0.000 0.433 113 S N 3.358 119.099 115.700 0.070 0.000 2.439 113 S HA 0.217 4.686 4.470 -0.001 0.000 0.224 113 S C 0.253 174.901 174.600 0.080 0.000 1.029 113 S CA 0.560 58.798 58.200 0.063 0.000 0.946 113 S CB 0.146 63.376 63.200 0.051 0.000 0.797 113 S HN 0.586 nan 8.310 nan 0.000 0.504 114 K N 0.174 120.641 120.400 0.112 0.000 2.546 114 K HA 0.553 4.872 4.320 -0.001 0.000 0.264 114 K C -1.509 175.199 176.600 0.180 0.000 0.937 114 K CA -0.302 56.061 56.287 0.125 0.000 0.833 114 K CB 2.329 34.903 32.500 0.123 0.000 1.378 114 K HN -0.002 nan 8.250 nan 0.000 0.432 115 S N 1.066 116.855 115.700 0.148 0.000 2.626 115 S HA 0.499 4.969 4.470 -0.001 0.000 0.275 115 S C -1.710 172.920 174.600 0.049 0.000 1.175 115 S CA -0.482 57.811 58.200 0.154 0.000 0.982 115 S CB 1.092 64.465 63.200 0.289 0.000 1.093 115 S HN 0.609 nan 8.310 nan 0.000 0.472 116 T N 1.279 115.809 114.554 -0.040 0.000 2.952 116 T HA 0.738 5.087 4.350 -0.001 0.000 0.305 116 T C -0.655 173.994 174.700 -0.086 0.000 1.064 116 T CA -0.611 61.470 62.100 -0.032 0.000 1.008 116 T CB 0.685 69.547 68.868 -0.009 0.000 1.078 116 T HN 0.599 nan 8.240 nan 0.000 0.459 117 c N 3.205 121.780 118.600 -0.042 0.000 2.563 117 c HA 0.831 5.401 4.570 -0.001 0.000 0.314 117 c C -0.438 173.659 174.090 0.011 0.000 1.199 117 c CA -0.813 55.497 56.329 -0.033 0.000 1.564 117 c CB 1.596 44.096 42.510 -0.018 0.000 2.173 117 c HN 1.090 nan 8.230 nan 0.000 0.485 118 Q N 1.464 121.290 119.800 0.043 0.000 2.337 118 Q HA 0.480 4.819 4.340 -0.001 0.000 0.270 118 Q C -1.341 174.718 176.000 0.098 0.000 1.043 118 Q CA -0.455 55.380 55.803 0.054 0.000 0.794 118 Q CB 1.585 30.343 28.738 0.034 0.000 1.281 118 Q HN 0.619 nan 8.270 nan 0.000 0.446 119 D N 1.629 122.073 120.400 0.073 0.000 2.399 119 D HA 0.259 4.899 4.640 -0.001 0.000 0.241 119 D C -0.083 176.289 176.300 0.120 0.000 1.133 119 D CA 0.309 54.361 54.000 0.088 0.000 0.890 119 D CB 1.221 42.054 40.800 0.055 0.000 1.201 119 D HN 0.711 nan 8.370 nan 0.000 0.432 120 A N 0.000 122.916 122.820 0.160 0.000 2.254 120 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 120 A CA 0.000 52.150 52.037 0.189 0.000 0.836 120 A CB 0.000 19.165 19.000 0.275 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486