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 3lb6_1_B DATA FIRST_RESID 5 DATA SEQUENCE PPSTALRELI EELVNITQNQ KAPLcNGSMV WSINLTAGMY cAALESLINV DATA SEQUENCE SGcSAIEKTQ RMLSGFcPHK VSAGQFSSLH VRDTXIEVAQ FVKDLLLHLK DATA SEQUENCE KLFREGRFN 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 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.214 177.300 -0.143 0.000 1.155 5 P CA 0.000 63.036 63.100 -0.106 0.000 0.800 5 P CB 0.000 31.629 31.700 -0.118 0.000 0.726 6 P HA 0.060 nan 4.420 nan 0.000 0.226 6 P C 0.992 178.039 177.300 -0.422 0.000 1.160 6 P CA 0.707 63.662 63.100 -0.242 0.000 0.837 6 P CB 0.094 31.685 31.700 -0.181 0.000 0.860 7 S N -0.464 114.785 115.700 -0.752 0.000 2.489 7 S HA -0.109 4.361 4.470 0.000 0.000 0.228 7 S C 1.794 176.282 174.600 -0.186 0.000 0.995 7 S CA 1.295 58.954 58.200 -0.901 0.000 0.934 7 S CB -1.788 60.773 63.200 -1.065 0.000 0.771 7 S HN 0.316 nan 8.310 nan 0.000 0.522 8 T N 0.763 115.238 114.554 -0.132 0.000 2.737 8 T HA -0.081 4.269 4.350 0.000 0.000 0.269 8 T C 1.991 176.723 174.700 0.052 0.000 1.040 8 T CA 1.294 63.382 62.100 -0.021 0.000 1.142 8 T CB -1.034 67.810 68.868 -0.041 0.000 0.861 8 T HN 0.581 nan 8.240 nan 0.000 0.456 9 A N 1.689 124.537 122.820 0.046 0.000 1.865 9 A HA 0.054 4.374 4.320 0.000 0.000 0.217 9 A C 2.356 180.170 177.584 0.382 0.000 1.191 9 A CA 1.698 53.807 52.037 0.121 0.000 0.623 9 A CB -1.049 17.873 19.000 -0.130 0.000 0.826 9 A HN 0.432 nan 8.150 nan 0.000 0.444 10 L N -0.417 121.106 121.223 0.500 0.000 1.994 10 L HA -0.109 4.231 4.340 0.000 0.000 0.208 10 L C 2.495 179.553 176.870 0.314 0.000 1.071 10 L CA 2.065 57.203 54.840 0.496 0.000 0.745 10 L CB -0.726 41.699 42.059 0.610 0.000 0.892 10 L HN 0.397 nan 8.230 nan 0.000 0.431 11 R N -0.442 120.225 120.500 0.277 0.000 2.119 11 R HA -0.255 4.085 4.340 0.000 0.000 0.246 11 R C 2.148 178.502 176.300 0.090 0.000 1.146 11 R CA 2.173 58.368 56.100 0.158 0.000 0.962 11 R CB -0.214 30.169 30.300 0.140 0.000 0.863 11 R HN 0.749 nan 8.270 nan 0.000 0.442 12 E N -0.187 120.080 120.200 0.112 0.000 2.190 12 E HA -0.134 4.216 4.350 0.000 0.000 0.191 12 E C 1.993 178.651 176.600 0.096 0.000 0.978 12 E CA 0.387 56.837 56.400 0.083 0.000 0.839 12 E CB -0.292 29.451 29.700 0.072 0.000 0.787 12 E HN 0.180 nan 8.360 nan 0.000 0.473 13 L N 1.868 123.180 121.223 0.149 0.000 2.017 13 L HA -0.114 4.226 4.340 0.000 0.000 0.208 13 L C 2.169 179.087 176.870 0.080 0.000 1.073 13 L CA 1.624 56.544 54.840 0.134 0.000 0.745 13 L CB -0.572 41.593 42.059 0.178 0.000 0.894 13 L HN 0.241 nan 8.230 nan 0.000 0.432 14 I N -0.286 120.328 120.570 0.074 0.000 2.151 14 I HA -0.345 3.825 4.170 0.000 0.000 0.243 14 I C 2.480 178.601 176.117 0.006 0.000 1.080 14 I CA 1.794 63.108 61.300 0.024 0.000 1.339 14 I CB -0.424 37.568 38.000 -0.013 0.000 1.039 14 I HN 0.412 nan 8.210 nan 0.000 0.409 15 E N 0.485 120.689 120.200 0.007 0.000 2.049 15 E HA -0.323 4.028 4.350 0.000 0.000 0.198 15 E C 1.988 178.595 176.600 0.011 0.000 1.007 15 E CA 1.793 58.193 56.400 -0.000 0.000 0.809 15 E CB -0.189 29.514 29.700 0.005 0.000 0.749 15 E HN 0.373 nan 8.360 nan 0.000 0.450 16 E N 1.286 121.502 120.200 0.027 0.000 2.086 16 E HA -0.211 4.139 4.350 0.000 0.000 0.200 16 E C 1.968 178.584 176.600 0.027 0.000 1.012 16 E CA 1.330 57.749 56.400 0.031 0.000 0.812 16 E CB -0.360 29.367 29.700 0.046 0.000 0.743 16 E HN 0.234 nan 8.360 nan 0.000 0.453 17 L N -0.482 120.758 121.223 0.029 0.000 2.083 17 L HA -0.153 4.187 4.340 0.000 0.000 0.209 17 L C 2.503 179.381 176.870 0.015 0.000 1.083 17 L CA 0.848 55.703 54.840 0.026 0.000 0.752 17 L CB -0.404 41.670 42.059 0.025 0.000 0.899 17 L HN 0.117 nan 8.230 nan 0.000 0.433 18 V N 0.053 119.970 119.914 0.005 0.000 2.287 18 V HA -0.319 3.801 4.120 0.000 0.000 0.248 18 V C 2.365 178.460 176.094 0.002 0.000 1.053 18 V CA 1.925 64.223 62.300 -0.003 0.000 1.027 18 V CB -0.643 31.172 31.823 -0.014 0.000 0.646 18 V HN 0.540 nan 8.190 nan 0.000 0.447 19 N N 0.754 119.458 118.700 0.006 0.000 2.000 19 N HA -0.183 4.557 4.740 0.000 0.000 0.198 19 N C 1.789 177.305 175.510 0.009 0.000 1.057 19 N CA 2.361 55.415 53.050 0.007 0.000 0.858 19 N CB -0.264 38.229 38.487 0.010 0.000 1.057 19 N HN 0.643 nan 8.380 nan 0.000 0.423 20 I N -1.099 119.480 120.570 0.014 0.000 3.454 20 I HA 0.002 4.172 4.170 0.000 0.000 0.297 20 I C 0.544 176.671 176.117 0.016 0.000 1.298 20 I CA 0.855 62.164 61.300 0.015 0.000 1.297 20 I CB -0.161 37.851 38.000 0.020 0.000 1.017 20 I HN -0.053 nan 8.210 nan 0.000 0.528 21 T N -0.390 114.172 114.554 0.013 0.000 2.955 21 T HA 0.149 4.499 4.350 0.000 0.000 0.251 21 T C 1.696 176.400 174.700 0.007 0.000 1.002 21 T CA 0.108 62.216 62.100 0.013 0.000 0.970 21 T CB 0.326 69.201 68.868 0.012 0.000 1.091 21 T HN 0.360 nan 8.240 nan 0.000 0.495 22 Q N 1.078 120.881 119.800 0.005 0.000 2.349 22 Q HA 0.200 4.540 4.340 0.000 0.000 0.209 22 Q C 1.760 177.761 176.000 0.003 0.000 0.920 22 Q CA 0.856 56.660 55.803 0.002 0.000 0.901 22 Q CB -0.458 28.280 28.738 -0.000 0.000 1.021 22 Q HN 0.663 nan 8.270 nan 0.000 0.519 23 N N 1.807 120.510 118.700 0.004 0.000 2.251 23 N HA 0.040 4.780 4.740 0.000 0.000 0.217 23 N C 0.245 175.757 175.510 0.004 0.000 1.124 23 N CA -0.188 52.865 53.050 0.004 0.000 0.843 23 N CB -0.080 38.409 38.487 0.004 0.000 1.024 23 N HN 0.339 nan 8.380 nan 0.000 0.501 24 Q N -0.814 118.989 119.800 0.005 0.000 2.344 24 Q HA 0.471 4.811 4.340 0.000 0.000 0.253 24 Q C 1.074 177.076 176.000 0.003 0.000 1.050 24 Q CA -0.127 55.678 55.803 0.005 0.000 0.912 24 Q CB 1.062 29.804 28.738 0.007 0.000 1.258 24 Q HN 0.320 nan 8.270 nan 0.000 0.443 25 K N 2.966 123.367 120.400 0.002 0.000 1.980 25 K HA 0.186 4.507 4.320 0.000 0.000 0.208 25 K C 1.022 177.622 176.600 0.000 0.000 1.043 25 K CA 1.231 57.519 56.287 0.001 0.000 0.938 25 K CB -0.577 31.923 32.500 0.000 0.000 0.724 25 K HN 0.854 nan 8.250 nan 0.000 0.438 26 A N 1.001 123.820 122.820 -0.001 0.000 2.279 26 A HA 0.578 4.898 4.320 0.000 0.000 0.303 26 A C -2.354 175.229 177.584 -0.001 0.000 1.108 26 A CA -1.544 50.492 52.037 -0.002 0.000 0.830 26 A CB 0.023 19.021 19.000 -0.003 0.000 1.106 26 A HN 0.283 nan 8.150 nan 0.000 0.493 27 P HA -0.014 nan 4.420 nan 0.000 0.257 27 P C -0.391 176.907 177.300 -0.003 0.000 1.144 27 P CA 0.311 63.410 63.100 -0.002 0.000 0.761 27 P CB -0.051 31.646 31.700 -0.005 0.000 0.734 28 L N 6.093 127.316 121.223 0.001 0.000 2.499 28 L HA 0.027 4.367 4.340 0.000 0.000 0.273 28 L C 0.156 177.022 176.870 -0.007 0.000 1.195 28 L CA 0.240 55.080 54.840 0.001 0.000 0.882 28 L CB -0.598 41.467 42.059 0.010 0.000 1.133 28 L HN 0.648 nan 8.230 nan 0.000 0.483 29 c N 4.657 123.250 118.600 -0.011 0.000 4.167 29 c HA -0.160 4.410 4.570 0.000 0.000 0.302 29 c C 1.369 175.445 174.090 -0.023 0.000 1.384 29 c CA 0.732 57.049 56.329 -0.020 0.000 2.041 29 c CB -3.073 39.419 42.510 -0.030 0.000 1.303 29 c HN 1.175 nan 8.230 nan 0.000 0.718 30 N N -0.738 117.952 118.700 -0.017 0.000 2.678 30 N HA -0.206 4.534 4.740 0.000 0.000 0.249 30 N C 0.976 176.472 175.510 -0.022 0.000 1.119 30 N CA 2.274 55.312 53.050 -0.018 0.000 0.718 30 N CB -1.027 37.448 38.487 -0.020 0.000 1.060 30 N HN 2.125 nan 8.380 nan 0.000 0.552 31 G N -1.970 106.817 108.800 -0.021 0.000 2.175 31 G HA2 -0.358 3.602 3.960 0.000 0.000 0.265 31 G HA3 -0.358 3.602 3.960 0.000 0.000 0.265 31 G C 0.208 175.085 174.900 -0.037 0.000 0.979 31 G CA 1.116 46.202 45.100 -0.024 0.000 0.663 31 G HN 1.156 nan 8.290 nan 0.000 0.533 32 S N 0.060 115.733 115.700 -0.046 0.000 2.553 32 S HA 0.362 4.832 4.470 0.000 0.000 0.293 32 S C 1.081 175.629 174.600 -0.087 0.000 1.296 32 S CA 0.360 58.521 58.200 -0.066 0.000 1.046 32 S CB -0.012 63.147 63.200 -0.068 0.000 0.810 32 S HN 0.339 nan 8.310 nan 0.000 0.505 33 M N 4.331 123.860 119.600 -0.119 0.000 2.423 33 M HA 0.535 5.015 4.480 0.000 0.000 0.335 33 M C -0.280 175.884 176.300 -0.226 0.000 1.177 33 M CA -0.751 54.455 55.300 -0.157 0.000 1.038 33 M CB 0.962 33.453 32.600 -0.183 0.000 1.641 33 M HN 0.548 nan 8.290 nan 0.000 0.455 34 V N -1.131 118.642 119.914 -0.236 0.000 3.049 34 V HA 0.605 4.725 4.120 0.000 0.000 0.309 34 V C -1.520 174.464 176.094 -0.183 0.000 1.148 34 V CA -1.251 60.885 62.300 -0.274 0.000 0.990 34 V CB 1.547 33.144 31.823 -0.377 0.000 1.039 34 V HN 0.935 nan 8.190 nan 0.000 0.430 35 W N 2.129 123.441 121.300 0.020 0.000 2.223 35 W HA 0.482 5.143 4.660 0.000 0.000 0.334 35 W C 1.148 177.810 176.519 0.239 0.000 1.334 35 W CA 0.443 57.833 57.345 0.074 0.000 1.246 35 W CB 0.817 30.289 29.460 0.020 0.000 1.184 35 W HN 0.876 nan 8.180 nan 0.000 0.563 36 S N 4.331 120.311 115.700 0.466 0.000 2.592 36 S HA 0.616 5.086 4.470 0.000 0.000 0.271 36 S C -0.305 174.453 174.600 0.263 0.000 1.326 36 S CA -0.971 57.440 58.200 0.350 0.000 1.024 36 S CB 0.797 64.106 63.200 0.182 0.000 0.921 36 S HN 0.428 nan 8.310 nan 0.000 0.527 37 I N -0.943 119.694 120.570 0.112 0.000 2.797 37 I HA 0.488 4.658 4.170 0.000 0.000 0.307 37 I C -0.097 175.991 176.117 -0.050 0.000 1.033 37 I CA -1.065 60.263 61.300 0.045 0.000 1.071 37 I CB 1.628 39.645 38.000 0.027 0.000 1.255 37 I HN 0.687 nan 8.210 nan 0.000 0.445 38 N N 4.419 123.095 118.700 -0.040 0.000 2.405 38 N HA 0.192 4.932 4.740 0.000 0.000 0.260 38 N C -0.591 174.840 175.510 -0.133 0.000 1.152 38 N CA -0.449 52.564 53.050 -0.061 0.000 0.948 38 N CB 0.596 39.071 38.487 -0.021 0.000 1.111 38 N HN 0.606 nan 8.380 nan 0.000 0.485 39 L N 4.785 125.897 121.223 -0.185 0.000 2.376 39 L HA 0.084 4.424 4.340 0.000 0.000 0.250 39 L C 0.341 177.045 176.870 -0.277 0.000 1.335 39 L CA -0.013 54.610 54.840 -0.361 0.000 1.214 39 L CB -1.031 40.833 42.059 -0.326 0.000 1.395 39 L HN 0.695 nan 8.230 nan 0.000 0.424 40 T N -2.227 112.208 114.554 -0.199 0.000 2.646 40 T HA 0.537 4.887 4.350 0.000 0.000 0.297 40 T C -0.168 174.514 174.700 -0.031 0.000 1.363 40 T CA -0.442 61.635 62.100 -0.038 0.000 1.056 40 T CB 0.873 69.744 68.868 0.005 0.000 1.779 40 T HN 0.155 nan 8.240 nan 0.000 0.459 41 A N -0.200 122.636 122.820 0.027 0.000 2.466 41 A HA 0.556 4.876 4.320 0.000 0.000 0.238 41 A C 1.461 179.072 177.584 0.045 0.000 1.074 41 A CA 0.460 52.530 52.037 0.054 0.000 0.774 41 A CB -1.387 17.653 19.000 0.067 0.000 1.015 41 A HN 2.555 nan 8.150 nan 0.000 0.498 42 G N 0.933 109.780 108.800 0.079 0.000 2.372 42 G HA2 -0.182 3.778 3.960 0.000 0.000 0.297 42 G HA3 -0.182 3.778 3.960 0.000 0.000 0.297 42 G C 0.333 175.255 174.900 0.036 0.000 1.005 42 G CA 1.066 46.215 45.100 0.080 0.000 1.173 42 G HN 1.762 nan 8.290 nan 0.000 0.511 43 M N -3.102 116.509 119.600 0.019 0.000 2.447 43 M HA 0.364 4.844 4.480 0.000 0.000 0.255 43 M C 1.946 178.215 176.300 -0.052 0.000 1.289 43 M CA -0.046 55.210 55.300 -0.072 0.000 1.128 43 M CB 0.241 32.697 32.600 -0.241 0.000 1.540 43 M HN 0.035 nan 8.290 nan 0.000 0.557 44 Y N 1.691 121.976 120.300 -0.026 0.000 2.151 44 Y HA -0.261 4.289 4.550 0.000 0.000 0.284 44 Y C 2.735 178.640 175.900 0.008 0.000 1.166 44 Y CA 2.071 60.158 58.100 -0.023 0.000 1.163 44 Y CB -0.713 37.759 38.460 0.020 0.000 0.974 44 Y HN 0.452 nan 8.280 nan 0.000 0.511 45 c N -1.121 117.578 118.600 0.164 0.000 2.466 45 c HA -0.095 4.475 4.570 0.000 0.000 0.278 45 c C 3.000 177.147 174.090 0.095 0.000 1.288 45 c CA 0.781 57.161 56.329 0.085 0.000 1.722 45 c CB -1.484 41.069 42.510 0.071 0.000 2.017 45 c HN 0.639 nan 8.230 nan 0.000 0.488 46 A N 0.792 123.660 122.820 0.080 0.000 1.883 46 A HA -0.041 4.279 4.320 0.000 0.000 0.217 46 A C 2.377 180.066 177.584 0.175 0.000 1.186 46 A CA 2.303 54.401 52.037 0.101 0.000 0.624 46 A CB -1.049 17.979 19.000 0.045 0.000 0.822 46 A HN 0.588 nan 8.150 nan 0.000 0.444 47 A N -0.949 121.965 122.820 0.157 0.000 1.940 47 A HA -0.061 4.259 4.320 0.000 0.000 0.219 47 A C 2.125 179.830 177.584 0.203 0.000 1.176 47 A CA 1.829 54.030 52.037 0.273 0.000 0.631 47 A CB -0.530 18.569 19.000 0.165 0.000 0.814 47 A HN 0.600 nan 8.150 nan 0.000 0.446 48 L N -0.044 121.258 121.223 0.132 0.000 2.109 48 L HA -0.053 4.287 4.340 0.000 0.000 0.207 48 L C 2.153 179.053 176.870 0.049 0.000 1.086 48 L CA 2.043 56.931 54.840 0.081 0.000 0.760 48 L CB -0.613 41.486 42.059 0.067 0.000 0.910 48 L HN 0.506 nan 8.230 nan 0.000 0.437 49 E N -1.458 118.782 120.200 0.066 0.000 2.110 49 E HA -0.204 4.146 4.350 0.000 0.000 0.193 49 E C 2.210 178.884 176.600 0.123 0.000 0.988 49 E CA 1.229 57.627 56.400 -0.003 0.000 0.804 49 E CB -0.133 29.574 29.700 0.011 0.000 0.745 49 E HN 0.490 nan 8.360 nan 0.000 0.458 50 S N 0.680 116.517 115.700 0.229 0.000 2.335 50 S HA -0.053 4.417 4.470 0.000 0.000 0.217 50 S C 1.933 176.519 174.600 -0.024 0.000 1.032 50 S CA 0.685 59.026 58.200 0.234 0.000 0.985 50 S CB -0.094 63.243 63.200 0.228 0.000 0.896 50 S HN 0.155 nan 8.310 nan 0.000 0.445 51 L N 1.041 122.166 121.223 -0.163 0.000 2.376 51 L HA 0.093 4.433 4.340 0.000 0.000 0.219 51 L C 2.182 179.003 176.870 -0.083 0.000 1.133 51 L CA 0.223 54.942 54.840 -0.202 0.000 0.816 51 L CB -0.384 41.570 42.059 -0.175 0.000 0.933 51 L HN 0.358 nan 8.230 nan 0.000 0.449 52 I N 0.499 121.046 120.570 -0.039 0.000 2.756 52 I HA -0.204 3.967 4.170 0.000 0.000 0.262 52 I C 1.766 177.867 176.117 -0.027 0.000 1.225 52 I CA 1.300 62.581 61.300 -0.031 0.000 1.472 52 I CB -0.389 37.587 38.000 -0.041 0.000 1.094 52 I HN 0.220 nan 8.210 nan 0.000 0.454 53 N N -0.191 118.502 118.700 -0.012 0.000 2.412 53 N HA 0.074 4.814 4.740 0.000 0.000 0.184 53 N C 0.137 175.635 175.510 -0.020 0.000 1.101 53 N CA 0.285 53.341 53.050 0.009 0.000 0.881 53 N CB 0.149 38.686 38.487 0.084 0.000 0.969 53 N HN 0.126 nan 8.380 nan 0.000 0.459 54 V N 2.287 122.173 119.914 -0.046 0.000 2.313 54 V HA 0.114 4.234 4.120 0.000 0.000 0.252 54 V C 0.246 176.320 176.094 -0.034 0.000 1.112 54 V CA -0.486 61.783 62.300 -0.052 0.000 0.984 54 V CB -0.388 31.389 31.823 -0.077 0.000 1.157 54 V HN 0.151 nan 8.190 nan 0.000 0.493 55 S N 2.771 118.457 115.700 -0.024 0.000 2.508 55 S HA 0.751 5.221 4.470 0.000 0.000 0.284 55 S C 0.953 175.544 174.600 -0.016 0.000 1.192 55 S CA 0.175 58.365 58.200 -0.016 0.000 1.070 55 S CB 1.646 64.840 63.200 -0.010 0.000 1.004 55 S HN 1.457 nan 8.310 nan 0.000 0.493 56 G N 0.282 109.074 108.800 -0.013 0.000 2.218 56 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 56 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 56 G C 0.118 175.010 174.900 -0.012 0.000 0.994 56 G CA -0.205 44.888 45.100 -0.012 0.000 0.637 56 G HN 1.166 nan 8.290 nan 0.000 0.505 57 c N 2.862 121.453 118.600 -0.015 0.000 2.264 57 c HA 0.728 5.298 4.570 0.000 0.000 0.324 57 c C 2.095 176.180 174.090 -0.009 0.000 1.267 57 c CA 0.571 56.892 56.329 -0.013 0.000 1.618 57 c CB 0.380 42.878 42.510 -0.020 0.000 2.278 57 c HN 0.878 nan 8.230 nan 0.000 0.499 58 S N 4.179 119.877 115.700 -0.005 0.000 2.478 58 S HA 0.012 4.483 4.470 0.000 0.000 0.222 58 S C 1.871 176.472 174.600 0.002 0.000 1.008 58 S CA 0.784 58.984 58.200 -0.001 0.000 0.928 58 S CB -0.176 63.025 63.200 0.000 0.000 0.781 58 S HN 1.059 nan 8.310 nan 0.000 0.518 59 A N 2.721 125.542 122.820 0.001 0.000 1.986 59 A HA 0.037 4.358 4.320 0.000 0.000 0.220 59 A C 2.017 179.606 177.584 0.009 0.000 1.171 59 A CA 1.507 53.547 52.037 0.005 0.000 0.640 59 A CB -0.907 18.095 19.000 0.003 0.000 0.811 59 A HN 0.973 nan 8.150 nan 0.000 0.451 60 I N -3.853 116.720 120.570 0.005 0.000 3.889 60 I HA 0.364 4.534 4.170 0.000 0.000 0.332 60 I C 1.189 177.313 176.117 0.012 0.000 1.493 60 I CA 0.360 61.665 61.300 0.009 0.000 1.158 60 I CB 0.297 38.296 38.000 -0.002 0.000 1.117 60 I HN 0.099 nan 8.210 nan 0.000 0.411 61 E N 2.527 122.734 120.200 0.012 0.000 2.017 61 E HA -0.202 4.148 4.350 0.000 0.000 0.193 61 E C 1.963 178.577 176.600 0.023 0.000 0.997 61 E CA 1.867 58.275 56.400 0.014 0.000 0.804 61 E CB 0.059 29.765 29.700 0.011 0.000 0.757 61 E HN 0.480 nan 8.360 nan 0.000 0.448 62 K N -0.645 119.771 120.400 0.027 0.000 1.991 62 K HA -0.132 4.188 4.320 0.000 0.000 0.212 62 K C 2.239 178.870 176.600 0.051 0.000 1.049 62 K CA 1.988 58.297 56.287 0.037 0.000 0.932 62 K CB -0.462 32.059 32.500 0.036 0.000 0.717 62 K HN 0.193 nan 8.250 nan 0.000 0.441 63 T N 1.731 116.315 114.554 0.051 0.000 2.649 63 T HA -0.247 4.103 4.350 0.000 0.000 0.268 63 T C 1.861 176.604 174.700 0.073 0.000 1.036 63 T CA 1.749 63.887 62.100 0.065 0.000 1.157 63 T CB -0.290 68.613 68.868 0.057 0.000 0.861 63 T HN 0.372 nan 8.240 nan 0.000 0.445 64 Q N 0.265 120.097 119.800 0.053 0.000 2.046 64 Q HA -0.059 4.281 4.340 0.000 0.000 0.200 64 Q C 2.572 178.610 176.000 0.062 0.000 0.975 64 Q CA 1.172 57.006 55.803 0.051 0.000 0.836 64 Q CB -0.235 28.519 28.738 0.026 0.000 0.896 64 Q HN 0.420 nan 8.270 nan 0.000 0.428 65 R N 0.731 121.263 120.500 0.053 0.000 2.091 65 R HA -0.130 4.210 4.340 0.000 0.000 0.238 65 R C 2.247 178.594 176.300 0.078 0.000 1.136 65 R CA 1.534 57.665 56.100 0.052 0.000 0.959 65 R CB -0.059 30.264 30.300 0.039 0.000 0.856 65 R HN 0.243 nan 8.270 nan 0.000 0.437 66 M N 0.018 119.681 119.600 0.105 0.000 2.117 66 M HA -0.168 4.312 4.480 0.000 0.000 0.262 66 M C 2.128 178.585 176.300 0.261 0.000 1.065 66 M CA 1.532 56.931 55.300 0.166 0.000 1.114 66 M CB -0.176 32.531 32.600 0.177 0.000 1.361 66 M HN 0.193 nan 8.290 nan 0.000 0.408 67 L N 0.038 121.393 121.223 0.220 0.000 2.275 67 L HA -0.137 4.203 4.340 0.000 0.000 0.215 67 L C 2.709 179.702 176.870 0.204 0.000 1.119 67 L CA 1.003 55.998 54.840 0.258 0.000 0.790 67 L CB -0.587 41.577 42.059 0.175 0.000 0.919 67 L HN 0.404 nan 8.230 nan 0.000 0.443 68 S N -0.719 115.054 115.700 0.122 0.000 2.402 68 S HA -0.087 4.383 4.470 0.000 0.000 0.229 68 S C 1.952 176.569 174.600 0.029 0.000 1.021 68 S CA 0.891 59.124 58.200 0.055 0.000 0.974 68 S CB -0.665 62.555 63.200 0.033 0.000 0.800 68 S HN 0.412 nan 8.310 nan 0.000 0.484 69 G N -0.551 108.274 108.800 0.042 0.000 2.712 69 G HA2 0.173 4.133 3.960 0.000 0.000 0.212 69 G HA3 0.173 4.133 3.960 0.000 0.000 0.212 69 G C 0.818 175.627 174.900 -0.152 0.000 1.142 69 G CA -0.129 44.937 45.100 -0.057 0.000 0.789 69 G HN 0.525 nan 8.290 nan 0.000 0.535 70 F N -0.069 119.802 119.950 -0.132 0.000 2.743 70 F HA 0.300 4.827 4.527 0.000 0.000 0.297 70 F C 1.254 176.922 175.800 -0.221 0.000 1.131 70 F CA -0.438 57.393 58.000 -0.281 0.000 1.426 70 F CB 0.340 39.043 39.000 -0.495 0.000 1.116 70 F HN 0.032 nan 8.300 nan 0.000 0.583 71 c N 1.721 120.324 118.600 0.005 0.000 2.281 71 c HA 0.340 4.910 4.570 0.000 0.000 0.325 71 c C -0.860 173.133 174.090 -0.160 0.000 1.282 71 c CA -2.229 54.038 56.329 -0.104 0.000 1.640 71 c CB 0.378 42.782 42.510 -0.177 0.000 2.288 71 c HN 0.130 nan 8.230 nan 0.000 0.507 72 P HA -0.157 nan 4.420 nan 0.000 0.214 72 P C -0.158 177.117 177.300 -0.042 0.000 1.172 72 P CA 1.710 64.778 63.100 -0.053 0.000 0.925 72 P CB -0.143 31.575 31.700 0.030 0.000 0.793 73 H N -1.877 117.203 119.070 0.018 0.000 2.508 73 H HA 0.477 5.033 4.556 0.000 0.000 0.358 73 H C 0.350 175.685 175.328 0.011 0.000 1.212 73 H CA -1.261 54.794 56.048 0.011 0.000 1.356 73 H CB 0.300 30.068 29.762 0.010 0.000 1.525 73 H HN -0.181 nan 8.280 nan 0.000 0.578 74 K N 0.924 121.421 120.400 0.163 0.000 2.326 74 K HA 0.319 4.639 4.320 0.000 0.000 0.275 74 K C -1.289 175.442 176.600 0.218 0.000 1.018 74 K CA -0.391 55.964 56.287 0.112 0.000 0.962 74 K CB 0.507 33.049 32.500 0.071 0.000 0.953 74 K HN 0.503 nan 8.250 nan 0.000 0.475 75 V N 3.553 123.533 119.914 0.110 0.000 2.448 75 V HA 0.342 4.462 4.120 0.000 0.000 0.295 75 V C -0.609 175.492 176.094 0.012 0.000 1.025 75 V CA -0.774 61.581 62.300 0.092 0.000 0.859 75 V CB 1.699 33.564 31.823 0.070 0.000 0.988 75 V HN 0.894 nan 8.190 nan 0.000 0.431 76 S N 2.456 118.142 115.700 -0.023 0.000 2.638 76 S HA 0.796 5.267 4.470 0.000 0.000 0.298 76 S C 0.252 174.790 174.600 -0.104 0.000 1.111 76 S CA -0.393 57.779 58.200 -0.047 0.000 1.027 76 S CB 1.825 65.005 63.200 -0.033 0.000 1.064 76 S HN 1.069 nan 8.310 nan 0.000 0.525 77 A N 0.496 123.267 122.820 -0.082 0.000 2.462 77 A HA 0.537 4.858 4.320 0.000 0.000 0.243 77 A C 1.390 178.904 177.584 -0.118 0.000 1.076 77 A CA 0.323 52.300 52.037 -0.100 0.000 0.773 77 A CB -1.010 17.967 19.000 -0.038 0.000 1.010 77 A HN 1.851 nan 8.150 nan 0.000 0.493 78 G N 0.267 108.962 108.800 -0.176 0.000 2.159 78 G HA2 -0.235 3.725 3.960 0.000 0.000 0.256 78 G HA3 -0.235 3.725 3.960 0.000 0.000 0.256 78 G C 0.273 175.052 174.900 -0.202 0.000 0.977 78 G CA 0.632 45.697 45.100 -0.059 0.000 0.652 78 G HN 1.071 nan 8.290 nan 0.000 0.531 79 Q N -0.802 118.708 119.800 -0.483 0.000 2.256 79 Q HA 0.702 5.043 4.340 0.000 0.000 0.257 79 Q C -1.069 174.494 176.000 -0.729 0.000 0.936 79 Q CA -0.870 54.712 55.803 -0.369 0.000 0.903 79 Q CB 0.555 29.161 28.738 -0.220 0.000 1.263 79 Q HN 0.218 nan 8.270 nan 0.000 0.440 80 F N 1.935 121.880 119.950 -0.007 0.000 2.872 80 F HA 0.122 4.649 4.527 0.000 0.000 0.363 80 F C 0.811 176.590 175.800 -0.035 0.000 1.357 80 F CA -0.427 57.554 58.000 -0.030 0.000 1.174 80 F CB 0.895 39.849 39.000 -0.077 0.000 1.860 80 F HN 0.608 nan 8.300 nan 0.000 0.615 81 S N -1.201 114.539 115.700 0.067 0.000 2.356 81 S HA -0.065 4.405 4.470 0.000 0.000 0.219 81 S C 1.834 176.377 174.600 -0.095 0.000 1.036 81 S CA 1.232 59.450 58.200 0.030 0.000 0.965 81 S CB -0.157 63.015 63.200 -0.046 0.000 0.864 81 S HN 0.279 nan 8.310 nan 0.000 0.471 82 S N 1.302 116.934 115.700 -0.113 0.000 2.439 82 S HA 0.306 4.776 4.470 0.000 0.000 0.224 82 S C 0.513 174.890 174.600 -0.372 0.000 1.029 82 S CA -0.105 57.918 58.200 -0.296 0.000 0.946 82 S CB -0.404 62.772 63.200 -0.040 0.000 0.797 82 S HN 0.377 nan 8.310 nan 0.000 0.504 83 L N 3.420 124.594 121.223 -0.081 0.000 2.415 83 L HA 0.220 4.560 4.340 0.000 0.000 0.269 83 L C 0.696 177.530 176.870 -0.061 0.000 1.244 83 L CA 0.280 55.117 54.840 -0.005 0.000 1.113 83 L CB -1.246 40.944 42.059 0.218 0.000 1.352 83 L HN 0.240 nan 8.230 nan 0.000 0.433 84 H N 1.577 120.641 119.070 -0.010 0.000 2.256 84 H HA -0.003 4.553 4.556 0.000 0.000 0.301 84 H C 0.478 175.728 175.328 -0.130 0.000 1.062 84 H CA 1.020 57.037 56.048 -0.052 0.000 1.283 84 H CB 0.182 29.928 29.762 -0.027 0.000 1.379 84 H HN 0.337 nan 8.280 nan 0.000 0.493 85 V N 2.034 121.966 119.914 0.030 0.000 2.439 85 V HA 0.119 4.239 4.120 0.000 0.000 0.271 85 V C -0.326 175.647 176.094 -0.203 0.000 1.040 85 V CA 0.130 62.383 62.300 -0.079 0.000 1.002 85 V CB 0.207 32.011 31.823 -0.031 0.000 1.000 85 V HN 0.310 nan 8.190 nan 0.000 0.477 86 R N 4.952 125.211 120.500 -0.402 0.000 2.363 86 R HA 0.414 4.754 4.340 0.000 0.000 0.297 86 R C -0.640 175.325 176.300 -0.558 0.000 1.208 86 R CA -0.201 55.422 56.100 -0.795 0.000 1.121 86 R CB 0.687 30.002 30.300 -1.643 0.000 1.124 86 R HN 0.926 nan 8.270 nan 0.000 0.561 87 D N -0.856 119.497 120.400 -0.078 0.000 2.516 87 D HA 0.096 4.736 4.640 0.000 0.000 0.241 87 D C 0.046 176.511 176.300 0.274 0.000 1.246 87 D CA -0.055 54.012 54.000 0.112 0.000 0.808 87 D CB 0.880 41.696 40.800 0.025 0.000 1.147 87 D HN 0.117 nan 8.370 nan 0.000 0.527 91 E N 1.933 122.145 120.200 0.021 0.000 2.414 91 E HA 0.117 4.467 4.350 0.000 0.000 0.263 91 E C 0.826 177.455 176.600 0.049 0.000 1.000 91 E CA -0.163 56.243 56.400 0.010 0.000 0.914 91 E CB 1.516 31.221 29.700 0.008 0.000 0.948 91 E HN 0.512 nan 8.360 nan 0.000 0.444 92 V N 3.345 123.263 119.914 0.007 0.000 2.370 92 V HA -0.366 3.754 4.120 0.000 0.000 0.252 92 V C 2.066 178.219 176.094 0.097 0.000 1.068 92 V CA 2.483 64.794 62.300 0.019 0.000 1.061 92 V CB -0.690 31.108 31.823 -0.041 0.000 0.656 92 V HN 0.862 nan 8.190 nan 0.000 0.455 93 A N -0.790 122.066 122.820 0.060 0.000 1.930 93 A HA -0.268 4.052 4.320 0.000 0.000 0.217 93 A C 2.161 179.788 177.584 0.072 0.000 1.175 93 A CA 2.009 54.079 52.037 0.056 0.000 0.627 93 A CB -0.430 18.588 19.000 0.030 0.000 0.815 93 A HN 0.555 nan 8.150 nan 0.000 0.443 94 Q N -1.387 118.462 119.800 0.080 0.000 2.187 94 Q HA -0.020 4.320 4.340 0.000 0.000 0.199 94 Q C 1.618 177.670 176.000 0.088 0.000 0.957 94 Q CA 1.474 57.316 55.803 0.066 0.000 0.857 94 Q CB -0.519 28.251 28.738 0.053 0.000 0.929 94 Q HN 0.616 nan 8.270 nan 0.000 0.453 95 F N -0.087 119.858 119.950 -0.008 0.000 2.134 95 F HA -0.170 4.357 4.527 0.000 0.000 0.299 95 F C 1.885 177.678 175.800 -0.011 0.000 1.097 95 F CA 1.648 59.644 58.000 -0.006 0.000 1.264 95 F CB -0.060 38.939 39.000 -0.001 0.000 1.001 95 F HN 0.100 nan 8.300 nan 0.000 0.479 96 V N -1.994 118.088 119.914 0.279 0.000 2.591 96 V HA -0.118 4.002 4.120 0.000 0.000 0.249 96 V C 2.067 178.187 176.094 0.043 0.000 1.053 96 V CA 1.527 63.926 62.300 0.164 0.000 1.068 96 V CB -0.907 31.007 31.823 0.152 0.000 0.689 96 V HN 0.248 nan 8.190 nan 0.000 0.462 97 K N 0.580 120.999 120.400 0.032 0.000 2.057 97 K HA -0.156 4.164 4.320 0.000 0.000 0.207 97 K C 1.931 178.513 176.600 -0.031 0.000 1.049 97 K CA 2.037 58.325 56.287 0.002 0.000 0.931 97 K CB -0.350 32.154 32.500 0.006 0.000 0.714 97 K HN 0.484 nan 8.250 nan 0.000 0.440 98 D N 0.856 121.214 120.400 -0.070 0.000 2.084 98 D HA -0.138 4.502 4.640 0.000 0.000 0.196 98 D C 1.821 178.033 176.300 -0.146 0.000 0.985 98 D CA 0.690 54.617 54.000 -0.121 0.000 0.826 98 D CB -0.352 40.332 40.800 -0.193 0.000 0.978 98 D HN -0.029 nan 8.370 nan 0.000 0.456 99 L N 0.840 121.929 121.223 -0.224 0.000 1.990 99 L HA -0.172 4.168 4.340 0.000 0.000 0.213 99 L C 2.171 178.996 176.870 -0.075 0.000 1.072 99 L CA 1.482 56.206 54.840 -0.194 0.000 0.755 99 L CB -0.907 41.062 42.059 -0.150 0.000 0.889 99 L HN 0.079 nan 8.230 nan 0.000 0.432 100 L N -0.943 120.257 121.223 -0.038 0.000 2.013 100 L HA -0.213 4.127 4.340 0.000 0.000 0.212 100 L C 2.353 179.218 176.870 -0.009 0.000 1.073 100 L CA 2.135 56.967 54.840 -0.014 0.000 0.753 100 L CB -1.096 40.960 42.059 -0.005 0.000 0.890 100 L HN 0.418 nan 8.230 nan 0.000 0.432 101 L N -0.365 120.851 121.223 -0.012 0.000 1.956 101 L HA -0.301 4.039 4.340 0.000 0.000 0.216 101 L C 2.625 179.499 176.870 0.007 0.000 1.073 101 L CA 2.525 57.361 54.840 -0.006 0.000 0.762 101 L CB -1.174 40.880 42.059 -0.010 0.000 0.889 101 L HN 0.610 nan 8.230 nan 0.000 0.433 102 H N -1.148 117.872 119.070 -0.084 0.000 2.394 102 H HA -0.211 4.345 4.556 0.000 0.000 0.297 102 H C 2.099 177.382 175.328 -0.075 0.000 1.113 102 H CA 2.404 58.397 56.048 -0.091 0.000 1.277 102 H CB -0.111 29.567 29.762 -0.140 0.000 1.370 102 H HN 0.395 nan 8.280 nan 0.000 0.506 103 L N 0.178 121.437 121.223 0.059 0.000 1.970 103 L HA -0.218 4.122 4.340 0.000 0.000 0.212 103 L C 2.508 179.413 176.870 0.058 0.000 1.071 103 L CA 1.880 56.747 54.840 0.045 0.000 0.751 103 L CB -0.546 41.529 42.059 0.027 0.000 0.889 103 L HN 0.311 nan 8.230 nan 0.000 0.432 104 K N -0.019 120.400 120.400 0.031 0.000 2.113 104 K HA -0.242 4.078 4.320 0.000 0.000 0.208 104 K C 2.178 178.818 176.600 0.066 0.000 1.047 104 K CA 1.375 57.689 56.287 0.045 0.000 0.928 104 K CB -0.153 32.338 32.500 -0.014 0.000 0.716 104 K HN 0.201 nan 8.250 nan 0.000 0.446 105 K N 1.289 121.663 120.400 -0.044 0.000 1.969 105 K HA -0.157 4.163 4.320 0.000 0.000 0.216 105 K C 2.104 178.640 176.600 -0.106 0.000 1.048 105 K CA 1.523 57.743 56.287 -0.112 0.000 0.948 105 K CB -0.292 32.048 32.500 -0.266 0.000 0.726 105 K HN 0.082 nan 8.250 nan 0.000 0.442 106 L N 0.261 121.370 121.223 -0.188 0.000 2.051 106 L HA -0.240 4.100 4.340 0.000 0.000 0.214 106 L C 2.550 179.382 176.870 -0.064 0.000 1.076 106 L CA 1.493 56.252 54.840 -0.136 0.000 0.758 106 L CB -0.656 41.357 42.059 -0.076 0.000 0.890 106 L HN 0.223 nan 8.230 nan 0.000 0.433 107 F N 1.352 121.273 119.950 -0.048 0.000 2.043 107 F HA -0.333 4.194 4.527 0.000 0.000 0.297 107 F C 2.867 178.663 175.800 -0.006 0.000 1.121 107 F CA 2.097 60.122 58.000 0.041 0.000 1.199 107 F CB -0.258 38.810 39.000 0.113 0.000 0.968 107 F HN -0.079 nan 8.300 nan 0.000 0.478 108 R N 1.185 121.840 120.500 0.258 0.000 2.119 108 R HA -0.218 4.122 4.340 0.000 0.000 0.246 108 R C 1.629 177.898 176.300 -0.052 0.000 1.146 108 R CA 2.313 58.489 56.100 0.126 0.000 0.962 108 R CB -1.070 29.290 30.300 0.100 0.000 0.863 108 R HN 0.535 nan 8.270 nan 0.000 0.442 109 E N -0.554 119.579 120.200 -0.112 0.000 2.463 109 E HA 0.137 4.487 4.350 0.000 0.000 0.191 109 E C 0.380 176.823 176.600 -0.261 0.000 1.083 109 E CA 0.357 56.664 56.400 -0.153 0.000 0.872 109 E CB 0.003 29.619 29.700 -0.139 0.000 0.966 109 E HN 0.575 nan 8.360 nan 0.000 0.491 110 G N 2.607 111.163 108.800 -0.406 0.000 2.338 110 G HA2 -0.340 3.620 3.960 0.000 0.000 0.296 110 G HA3 -0.340 3.620 3.960 0.000 0.000 0.296 110 G C -0.320 173.981 174.900 -0.999 0.000 1.040 110 G CA 0.185 44.883 45.100 -0.670 0.000 1.004 110 G HN 0.234 nan 8.290 nan 0.000 0.509 111 R N -0.979 118.904 120.500 -1.028 0.000 2.439 111 R HA 0.589 4.929 4.340 0.000 0.000 0.310 111 R C -0.573 175.360 176.300 -0.611 0.000 0.955 111 R CA -0.974 54.712 56.100 -0.690 0.000 0.853 111 R CB 0.957 31.098 30.300 -0.264 0.000 1.171 111 R HN 0.087 nan 8.270 nan 0.000 0.449 112 F N 2.009 122.016 119.950 0.095 0.000 2.805 112 F HA 0.275 4.802 4.527 0.000 0.000 0.317 112 F C -0.315 175.616 175.800 0.218 0.000 1.146 112 F CA -0.834 57.264 58.000 0.163 0.000 1.265 112 F CB -0.036 39.013 39.000 0.081 0.000 0.992 112 F HN 0.556 nan 8.300 nan 0.000 0.511 113 N N 0.000 118.895 118.700 0.325 0.000 1.763 113 N HA 0.000 4.740 4.740 0.000 0.000 0.220 113 N CA 0.000 53.179 53.050 0.215 0.000 0.885 113 N CB 0.000 38.525 38.487 0.064 0.000 1.341 113 N HN 0.000 nan 8.380 nan 0.000 0.667