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 3ohj_1_S DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREGG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.604 176.600 0.007 0.000 0.988 11 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 11 K CB 0.000 32.425 32.500 -0.125 0.000 1.064 12 F N 1.173 121.119 119.950 -0.007 0.000 2.368 12 F HA 0.516 5.043 4.527 -0.000 0.000 0.362 12 F C 1.141 176.931 175.800 -0.017 0.000 1.137 12 F CA -0.809 57.188 58.000 -0.005 0.000 1.161 12 F CB 0.717 39.720 39.000 0.006 0.000 1.265 12 F HN 0.521 nan 8.300 nan 0.000 0.530 13 R N 2.344 122.918 120.500 0.123 0.000 2.104 13 R HA 0.074 4.414 4.340 0.000 0.000 0.219 13 R C 1.153 177.505 176.300 0.087 0.000 1.150 13 R CA 1.254 57.383 56.100 0.047 0.000 0.900 13 R CB -0.831 29.490 30.300 0.034 0.000 0.804 13 R HN 0.584 nan 8.270 nan 0.000 0.448 14 V N -0.358 119.606 119.914 0.083 0.000 0.680 14 V HA -0.477 3.643 4.120 0.000 0.000 0.092 14 V C -0.227 175.871 176.094 0.005 0.000 0.951 14 V CA 2.177 64.513 62.300 0.059 0.000 3.133 14 V CB -1.217 30.670 31.823 0.106 0.000 0.288 14 V HN 0.854 nan 8.190 nan 0.000 0.247 15 R N 0.755 121.252 120.500 -0.005 0.000 2.672 15 R HA -0.236 4.104 4.340 0.000 0.000 0.268 15 R C 0.180 176.429 176.300 -0.083 0.000 0.935 15 R CA 0.836 56.903 56.100 -0.055 0.000 0.776 15 R CB -1.844 28.430 30.300 -0.043 0.000 1.954 15 R HN 0.766 nan 8.270 nan 0.000 0.523 16 N N 1.641 120.248 118.700 -0.155 0.000 2.453 16 N HA -0.089 4.651 4.740 0.000 0.000 0.183 16 N C 0.601 176.035 175.510 -0.127 0.000 1.041 16 N CA 1.073 54.023 53.050 -0.166 0.000 0.900 16 N CB 0.032 38.318 38.487 -0.335 0.000 0.961 16 N HN 0.511 nan 8.380 nan 0.000 0.443 17 R N 0.464 120.887 120.500 -0.128 0.000 3.151 17 R HA -0.023 4.317 4.340 0.000 0.000 0.283 17 R C 0.870 177.133 176.300 -0.061 0.000 1.140 17 R CA -0.204 55.844 56.100 -0.087 0.000 1.162 17 R CB -0.000 30.250 30.300 -0.084 0.000 1.121 17 R HN -0.115 nan 8.270 nan 0.000 0.552 18 I N -1.425 119.117 120.570 -0.046 0.000 4.205 18 I HA -0.416 3.754 4.170 0.000 0.000 0.094 18 I C 1.501 177.603 176.117 -0.026 0.000 0.521 18 I CA 2.406 63.685 61.300 -0.033 0.000 1.179 18 I CB -0.921 37.059 38.000 -0.032 0.000 1.046 18 I HN 0.819 nan 8.210 nan 0.000 0.179 19 K N 1.105 121.487 120.400 -0.029 0.000 2.505 19 K HA 0.018 4.338 4.320 0.000 0.000 0.192 19 K C 0.055 176.645 176.600 -0.017 0.000 1.025 19 K CA 0.197 56.473 56.287 -0.019 0.000 1.086 19 K CB 0.202 32.692 32.500 -0.016 0.000 0.840 19 K HN 0.078 nan 8.250 nan 0.000 0.514 20 R N 0.730 121.215 120.500 -0.024 0.000 2.210 20 R HA 0.119 4.459 4.340 0.000 0.000 0.338 20 R C 0.119 176.412 176.300 -0.011 0.000 1.062 20 R CA -0.023 56.067 56.100 -0.017 0.000 0.902 20 R CB 1.018 31.301 30.300 -0.027 0.000 1.050 20 R HN 0.082 nan 8.270 nan 0.000 0.461 21 T N -0.189 114.363 114.554 -0.004 0.000 3.272 21 T HA 0.066 4.416 4.350 0.000 0.000 0.247 21 T C 1.222 175.924 174.700 0.002 0.000 0.990 21 T CA 0.474 62.572 62.100 -0.002 0.000 1.213 21 T CB -0.027 68.840 68.868 -0.001 0.000 1.124 21 T HN 0.638 nan 8.240 nan 0.000 0.401 22 G N 2.692 111.496 108.800 0.006 0.000 3.266 22 G HA2 0.280 4.240 3.960 0.000 0.000 0.238 22 G HA3 0.280 4.240 3.960 0.000 0.000 0.238 22 G C 0.042 174.949 174.900 0.011 0.000 1.076 22 G CA -0.094 45.012 45.100 0.009 0.000 1.804 22 G HN 0.402 nan 8.290 nan 0.000 0.600 23 R N -1.371 119.134 120.500 0.008 0.000 1.052 23 R HA -0.165 4.175 4.340 0.000 0.000 0.427 23 R C -0.001 176.309 176.300 0.015 0.000 1.365 23 R CA 0.270 56.376 56.100 0.010 0.000 1.346 23 R CB -0.576 29.730 30.300 0.011 0.000 3.713 23 R HN 0.511 nan 8.270 nan 0.000 0.503 24 L N 0.101 121.333 121.223 0.015 0.000 2.932 24 L HA -0.247 4.093 4.340 0.000 0.000 0.604 24 L C 0.124 177.009 176.870 0.024 0.000 1.002 24 L CA 0.830 55.683 54.840 0.021 0.000 1.316 24 L CB -0.449 41.627 42.059 0.028 0.000 1.668 24 L HN 0.675 nan 8.230 nan 0.000 0.803 25 R N 3.950 124.459 120.500 0.015 0.000 2.338 25 R HA 0.590 4.930 4.340 0.000 0.000 0.317 25 R C -0.336 175.969 176.300 0.009 0.000 0.968 25 R CA -0.776 55.325 56.100 0.002 0.000 0.849 25 R CB 1.331 31.619 30.300 -0.021 0.000 1.128 25 R HN 0.522 nan 8.270 nan 0.000 0.448 26 L N 4.068 125.296 121.223 0.008 0.000 2.358 26 L HA 0.295 4.635 4.340 0.000 0.000 0.274 26 L C -0.851 175.957 176.870 -0.103 0.000 1.136 26 L CA -0.005 54.848 54.840 0.021 0.000 0.970 26 L CB 0.933 43.086 42.059 0.156 0.000 1.314 26 L HN 0.658 nan 8.230 nan 0.000 0.427 27 S N 2.700 118.368 115.700 -0.052 0.000 2.465 27 S HA 0.375 4.845 4.470 0.000 0.000 0.279 27 S C -0.214 174.384 174.600 -0.003 0.000 1.201 27 S CA -0.436 57.721 58.200 -0.070 0.000 1.053 27 S CB 1.250 64.426 63.200 -0.040 0.000 0.953 27 S HN 0.327 nan 8.310 nan 0.000 0.488 28 V N 5.576 125.476 119.914 -0.022 0.000 2.417 28 V HA 0.430 4.550 4.120 0.000 0.000 0.291 28 V C -0.509 175.707 176.094 0.203 0.000 1.024 28 V CA -0.702 61.662 62.300 0.106 0.000 0.861 28 V CB 1.105 32.990 31.823 0.104 0.000 0.985 28 V HN 0.855 nan 8.190 nan 0.000 0.436 29 F N 5.702 125.675 119.950 0.037 0.000 2.427 29 F HA 0.708 5.235 4.527 0.000 0.000 0.346 29 F C 0.262 176.084 175.800 0.036 0.000 1.120 29 F CA -1.023 56.962 58.000 -0.026 0.000 1.033 29 F CB 1.116 40.004 39.000 -0.187 0.000 1.126 29 F HN 0.473 nan 8.300 nan 0.000 0.462 30 R N 5.048 125.547 120.500 -0.001 0.000 2.332 30 R HA 0.243 4.583 4.340 0.000 0.000 0.306 30 R C -1.018 175.036 176.300 -0.411 0.000 1.117 30 R CA -0.278 55.729 56.100 -0.156 0.000 1.108 30 R CB 0.867 31.185 30.300 0.030 0.000 1.126 30 R HN 0.577 nan 8.270 nan 0.000 0.548 31 S N 3.047 118.385 115.700 -0.603 0.000 2.601 31 S HA 0.174 4.644 4.470 0.000 0.000 0.271 31 S C 1.355 175.857 174.600 -0.163 0.000 1.305 31 S CA -0.631 57.289 58.200 -0.465 0.000 1.022 31 S CB 0.549 63.488 63.200 -0.435 0.000 0.940 31 S HN 0.755 nan 8.310 nan 0.000 0.525 32 L N 2.317 123.477 121.223 -0.106 0.000 2.129 32 L HA -0.128 4.212 4.340 0.000 0.000 0.212 32 L C 2.292 179.156 176.870 -0.009 0.000 1.087 32 L CA 1.209 56.023 54.840 -0.043 0.000 0.757 32 L CB -0.262 41.780 42.059 -0.028 0.000 0.896 32 L HN 0.566 nan 8.230 nan 0.000 0.434 33 K N -1.507 118.894 120.400 0.001 0.000 2.225 33 K HA 0.192 4.512 4.320 0.000 0.000 0.204 33 K C 0.992 177.787 176.600 0.325 0.000 1.047 33 K CA 0.837 57.214 56.287 0.149 0.000 0.970 33 K CB 0.066 32.661 32.500 0.158 0.000 0.939 33 K HN 0.365 nan 8.250 nan 0.000 0.472 34 H N -1.495 117.573 119.070 -0.002 0.000 3.330 34 H HA 0.543 5.099 4.556 0.000 0.000 0.229 34 H C -0.533 174.824 175.328 0.048 0.000 1.635 34 H CA -1.168 54.884 56.048 0.007 0.000 1.676 34 H CB 2.063 31.807 29.762 -0.030 0.000 1.440 34 H HN -0.080 nan 8.280 nan 0.000 0.967 35 I N 0.742 121.476 120.570 0.273 0.000 2.731 35 I HA 0.156 4.326 4.170 0.000 0.000 0.289 35 I C -1.872 174.496 176.117 0.419 0.000 1.399 35 I CA -0.611 60.859 61.300 0.282 0.000 1.048 35 I CB 1.445 39.521 38.000 0.125 0.000 1.345 35 I HN 0.424 nan 8.210 nan 0.000 0.425 36 Y N 5.343 125.675 120.300 0.054 0.000 2.562 36 Y HA 0.883 5.433 4.550 0.000 0.000 0.343 36 Y C 0.063 176.037 175.900 0.123 0.000 1.025 36 Y CA -2.015 56.147 58.100 0.103 0.000 1.082 36 Y CB 1.649 40.192 38.460 0.138 0.000 1.264 36 Y HN 0.560 nan 8.280 nan 0.000 0.478 37 A N 1.511 124.491 122.820 0.266 0.000 2.393 37 A HA 0.711 5.031 4.320 0.000 0.000 0.306 37 A C -1.277 176.399 177.584 0.152 0.000 1.050 37 A CA -0.726 51.425 52.037 0.190 0.000 0.724 37 A CB 1.741 20.841 19.000 0.167 0.000 1.248 37 A HN 0.751 nan 8.150 nan 0.000 0.424 38 Q N 2.226 122.095 119.800 0.116 0.000 2.294 38 Q HA 0.397 4.737 4.340 0.000 0.000 0.264 38 Q C -1.399 174.638 176.000 0.060 0.000 0.992 38 Q CA -0.626 55.228 55.803 0.086 0.000 0.747 38 Q CB 1.358 30.142 28.738 0.078 0.000 1.262 38 Q HN 0.676 nan 8.270 nan 0.000 0.452 39 I N 5.916 126.522 120.570 0.059 0.000 2.308 39 I HA 0.255 4.425 4.170 0.000 0.000 0.293 39 I C -0.067 176.070 176.117 0.034 0.000 1.078 39 I CA 0.047 61.376 61.300 0.049 0.000 1.292 39 I CB 0.111 38.143 38.000 0.054 0.000 1.423 39 I HN 0.561 nan 8.210 nan 0.000 0.493 40 I N 5.126 125.709 120.570 0.022 0.000 2.404 40 I HA 0.217 4.387 4.170 0.000 0.000 0.293 40 I C -0.057 176.066 176.117 0.009 0.000 0.992 40 I CA -0.719 60.588 61.300 0.013 0.000 1.149 40 I CB 1.950 39.951 38.000 0.002 0.000 1.315 40 I HN 0.392 nan 8.210 nan 0.000 0.446 41 D N 5.354 125.759 120.400 0.009 0.000 2.467 41 D HA 0.254 4.894 4.640 0.000 0.000 0.220 41 D C -0.292 176.009 176.300 0.001 0.000 1.103 41 D CA -0.267 53.737 54.000 0.007 0.000 0.886 41 D CB 0.635 41.441 40.800 0.009 0.000 1.025 41 D HN 0.390 nan 8.370 nan 0.000 0.514 42 D N 1.981 122.380 120.400 -0.002 0.000 2.325 42 D HA 0.179 4.819 4.640 0.000 0.000 0.262 42 D C 0.874 177.172 176.300 -0.004 0.000 1.263 42 D CA -0.269 53.727 54.000 -0.006 0.000 1.020 42 D CB 0.307 41.100 40.800 -0.011 0.000 1.117 42 D HN 0.487 nan 8.370 nan 0.000 0.545 43 E N -1.526 118.670 120.200 -0.006 0.000 4.586 43 E HA -0.294 4.056 4.350 0.000 0.000 0.271 43 E C -0.194 176.404 176.600 -0.003 0.000 0.767 43 E CA 1.425 57.822 56.400 -0.004 0.000 1.491 43 E CB -0.534 29.165 29.700 -0.002 0.000 1.758 43 E HN 0.297 nan 8.360 nan 0.000 0.398 44 K N 0.165 120.563 120.400 -0.003 0.000 2.992 44 K HA 0.241 4.561 4.320 0.000 0.000 0.178 44 K C -0.402 176.196 176.600 -0.002 0.000 1.122 44 K CA 0.288 56.574 56.287 -0.002 0.000 0.926 44 K CB 1.438 33.939 32.500 0.000 0.000 1.121 44 K HN 0.174 nan 8.250 nan 0.000 0.610 45 G N 1.497 110.294 108.800 -0.005 0.000 2.148 45 G HA2 0.115 4.075 3.960 0.000 0.000 0.275 45 G HA3 0.115 4.075 3.960 0.000 0.000 0.275 45 G C -0.246 174.652 174.900 -0.003 0.000 0.979 45 G CA 0.422 45.518 45.100 -0.006 0.000 1.154 45 G HN 0.255 nan 8.290 nan 0.000 0.377 46 V N 2.149 122.063 119.914 0.000 0.000 3.023 46 V HA 0.375 4.495 4.120 0.000 0.000 0.294 46 V C -0.014 176.086 176.094 0.009 0.000 1.324 46 V CA -0.881 61.422 62.300 0.005 0.000 0.979 46 V CB 2.568 34.395 31.823 0.006 0.000 1.093 46 V HN 0.729 nan 8.190 nan 0.000 0.434 47 T N 5.012 119.575 114.554 0.014 0.000 2.902 47 T HA 0.634 4.984 4.350 0.000 0.000 0.283 47 T C 0.404 175.118 174.700 0.024 0.000 1.009 47 T CA -0.205 61.908 62.100 0.022 0.000 1.051 47 T CB 1.470 70.356 68.868 0.029 0.000 0.999 47 T HN 0.496 nan 8.240 nan 0.000 0.474 48 L N 1.483 122.722 121.223 0.027 0.000 2.902 48 L HA 0.473 4.813 4.340 0.000 0.000 0.254 48 L C -0.084 176.804 176.870 0.030 0.000 1.115 48 L CA -0.094 54.762 54.840 0.026 0.000 0.947 48 L CB 0.153 42.225 42.059 0.023 0.000 1.369 48 L HN 0.317 nan 8.230 nan 0.000 0.538 49 V N 0.135 120.071 119.914 0.037 0.000 2.623 49 V HA 0.694 4.814 4.120 0.000 0.000 0.304 49 V C -0.720 175.405 176.094 0.051 0.000 1.054 49 V CA -0.442 61.883 62.300 0.041 0.000 0.882 49 V CB 1.911 33.759 31.823 0.042 0.000 1.002 49 V HN 0.209 nan 8.190 nan 0.000 0.424 50 S N 2.621 118.352 115.700 0.052 0.000 2.542 50 S HA 0.986 5.456 4.470 0.000 0.000 0.293 50 S C -0.430 174.205 174.600 0.058 0.000 1.089 50 S CA -0.614 57.625 58.200 0.065 0.000 0.961 50 S CB 2.274 65.513 63.200 0.065 0.000 1.062 50 S HN 1.432 nan 8.310 nan 0.000 0.483 51 A N 1.437 124.300 122.820 0.071 0.000 2.555 51 A HA 0.877 5.197 4.320 0.000 0.000 0.297 51 A C -0.502 177.106 177.584 0.041 0.000 1.060 51 A CA -0.658 51.406 52.037 0.045 0.000 0.710 51 A CB 1.192 20.220 19.000 0.046 0.000 1.282 51 A HN 1.475 nan 8.150 nan 0.000 0.399 52 S N 0.249 115.927 115.700 -0.037 0.000 2.705 52 S HA 0.840 5.310 4.470 0.000 0.000 0.280 52 S C 0.355 174.831 174.600 -0.208 0.000 1.174 52 S CA 0.176 58.284 58.200 -0.154 0.000 0.823 52 S CB 1.137 64.116 63.200 -0.368 0.000 1.162 52 S HN 1.842 nan 8.310 nan 0.000 0.487 53 S N -0.461 115.049 115.700 -0.317 0.000 2.140 53 S HA 0.253 4.723 4.470 0.000 0.000 0.218 53 S C 1.384 175.758 174.600 -0.377 0.000 1.282 53 S CA -0.332 57.705 58.200 -0.271 0.000 1.050 53 S CB -0.535 62.553 63.200 -0.186 0.000 0.907 53 S HN 0.697 nan 8.310 nan 0.000 0.420 54 L N 1.313 122.114 121.223 -0.704 0.000 2.357 54 L HA -0.068 4.272 4.340 0.000 0.000 0.220 54 L C 1.958 178.626 176.870 -0.336 0.000 1.123 54 L CA 1.963 56.375 54.840 -0.714 0.000 0.782 54 L CB -1.990 39.293 42.059 -1.295 0.000 0.910 54 L HN 0.713 nan 8.230 nan 0.000 0.442 55 A N -1.292 121.411 122.820 -0.195 0.000 2.416 55 A HA 0.132 4.452 4.320 0.000 0.000 0.252 55 A C 1.672 179.181 177.584 -0.125 0.000 1.353 55 A CA 0.325 52.309 52.037 -0.088 0.000 0.996 55 A CB -0.421 18.535 19.000 -0.075 0.000 0.961 55 A HN 0.524 nan 8.150 nan 0.000 0.523 56 L N -3.487 117.653 121.223 -0.138 0.000 3.227 56 L HA 0.396 4.736 4.340 0.000 0.000 0.287 56 L C 0.400 177.218 176.870 -0.086 0.000 1.161 56 L CA 0.676 55.458 54.840 -0.097 0.000 1.048 56 L CB 0.259 42.260 42.059 -0.098 0.000 1.541 56 L HN 0.362 nan 8.230 nan 0.000 0.590 57 K N -1.050 119.281 120.400 -0.115 0.000 8.069 57 K HA -0.078 4.242 4.320 0.000 0.000 0.193 57 K C -1.298 175.226 176.600 -0.127 0.000 1.601 57 K CA 0.004 56.231 56.287 -0.099 0.000 0.928 57 K CB -0.733 31.727 32.500 -0.066 0.000 0.373 57 K HN -0.088 nan 8.250 nan 0.000 0.420 58 L N 2.319 123.485 121.223 -0.095 0.000 2.826 58 L HA -0.174 4.166 4.340 0.000 0.000 0.520 58 L C -0.111 176.696 176.870 -0.104 0.000 1.002 58 L CA 2.188 56.972 54.840 -0.093 0.000 1.275 58 L CB -1.002 40.999 42.059 -0.096 0.000 1.319 58 L HN 0.719 nan 8.230 nan 0.000 0.648 59 K N 2.070 122.424 120.400 -0.076 0.000 2.629 59 K HA -0.161 4.159 4.320 0.000 0.000 0.221 59 K C 0.910 177.465 176.600 -0.075 0.000 1.408 59 K CA 1.506 57.753 56.287 -0.066 0.000 0.896 59 K CB -0.619 31.847 32.500 -0.056 0.000 0.755 59 K HN 1.008 nan 8.250 nan 0.000 0.990 60 G N 0.266 109.033 108.800 -0.057 0.000 4.165 60 G HA2 0.125 4.085 3.960 0.000 0.000 0.287 60 G HA3 0.125 4.085 3.960 0.000 0.000 0.287 60 G C -0.606 174.271 174.900 -0.038 0.000 1.019 60 G CA -0.053 45.018 45.100 -0.048 0.000 0.806 60 G HN 0.497 nan 8.290 nan 0.000 0.447 61 N N -0.052 118.623 118.700 -0.041 0.000 2.362 61 N HA 0.383 5.123 4.740 0.000 0.000 0.298 61 N C 1.266 176.752 175.510 -0.040 0.000 1.048 61 N CA -0.667 52.362 53.050 -0.036 0.000 0.858 61 N CB 1.449 39.916 38.487 -0.033 0.000 1.218 61 N HN -0.095 nan 8.380 nan 0.000 0.488 62 K N 0.508 120.886 120.400 -0.036 0.000 2.078 62 K HA -0.037 4.283 4.320 0.000 0.000 0.203 62 K C 1.767 178.344 176.600 -0.038 0.000 1.043 62 K CA 1.518 57.784 56.287 -0.035 0.000 0.960 62 K CB -0.448 32.035 32.500 -0.027 0.000 0.761 62 K HN 0.699 nan 8.250 nan 0.000 0.448 63 T N 1.091 115.617 114.554 -0.046 0.000 2.635 63 T HA -0.212 4.138 4.350 0.000 0.000 0.267 63 T C 1.863 176.538 174.700 -0.043 0.000 1.040 63 T CA 1.668 63.737 62.100 -0.051 0.000 1.156 63 T CB -0.498 68.335 68.868 -0.058 0.000 0.863 63 T HN 0.188 nan 8.240 nan 0.000 0.430 64 E N 0.746 120.923 120.200 -0.039 0.000 2.077 64 E HA -0.026 4.324 4.350 0.000 0.000 0.193 64 E C 2.405 178.983 176.600 -0.036 0.000 0.989 64 E CA 0.887 57.266 56.400 -0.036 0.000 0.800 64 E CB -0.620 29.060 29.700 -0.033 0.000 0.746 64 E HN 0.332 nan 8.360 nan 0.000 0.452 65 V N 1.253 121.142 119.914 -0.041 0.000 2.237 65 V HA -0.174 3.946 4.120 0.000 0.000 0.245 65 V C 1.123 177.196 176.094 -0.035 0.000 1.046 65 V CA 1.148 63.419 62.300 -0.047 0.000 1.007 65 V CB -0.693 31.091 31.823 -0.065 0.000 0.638 65 V HN 0.340 nan 8.190 nan 0.000 0.445 66 A N -0.012 122.792 122.820 -0.025 0.000 2.553 66 A HA 0.284 4.604 4.320 0.000 0.000 0.258 66 A C 1.258 178.833 177.584 -0.015 0.000 1.069 66 A CA 1.390 53.423 52.037 -0.007 0.000 0.767 66 A CB -0.458 18.540 19.000 -0.002 0.000 0.997 66 A HN 0.608 nan 8.150 nan 0.000 0.512 67 R N 0.464 120.961 120.500 -0.005 0.000 1.181 67 R HA -0.178 4.162 4.340 0.000 0.000 0.028 67 R C 1.512 177.806 176.300 -0.009 0.000 0.957 67 R CA 0.861 56.954 56.100 -0.011 0.000 1.985 67 R CB -1.504 28.781 30.300 -0.024 0.000 0.191 67 R HN 0.701 nan 8.270 nan 0.000 0.729 68 Q N 0.985 120.775 119.800 -0.017 0.000 2.173 68 Q HA -0.180 4.160 4.340 0.000 0.000 0.208 68 Q C 1.943 177.935 176.000 -0.014 0.000 0.989 68 Q CA 2.494 58.286 55.803 -0.019 0.000 0.872 68 Q CB -0.178 28.542 28.738 -0.030 0.000 0.909 68 Q HN 0.424 nan 8.270 nan 0.000 0.420 69 V N 0.205 120.113 119.914 -0.010 0.000 2.244 69 V HA -0.121 3.999 4.120 0.000 0.000 0.244 69 V C 2.077 178.185 176.094 0.023 0.000 1.042 69 V CA 2.443 64.745 62.300 0.002 0.000 1.006 69 V CB -1.052 30.775 31.823 0.008 0.000 0.641 69 V HN 0.434 nan 8.190 nan 0.000 0.446 70 G N 0.448 109.269 108.800 0.035 0.000 2.556 70 G HA2 -0.321 3.639 3.960 0.000 0.000 0.220 70 G HA3 -0.321 3.639 3.960 0.000 0.000 0.220 70 G C 1.678 176.599 174.900 0.034 0.000 1.156 70 G CA 1.224 46.353 45.100 0.049 0.000 0.766 70 G HN 0.555 nan 8.290 nan 0.000 0.583 71 R N 0.722 121.233 120.500 0.017 0.000 2.103 71 R HA -0.127 4.213 4.340 0.000 0.000 0.234 71 R C 3.046 179.355 176.300 0.015 0.000 1.132 71 R CA 1.537 57.644 56.100 0.012 0.000 0.925 71 R CB -1.148 29.153 30.300 0.002 0.000 0.842 71 R HN 0.361 nan 8.270 nan 0.000 0.430 72 A N 1.893 124.720 122.820 0.011 0.000 1.917 72 A HA -0.176 4.144 4.320 0.000 0.000 0.219 72 A C 2.301 179.899 177.584 0.022 0.000 1.182 72 A CA 1.266 53.309 52.037 0.011 0.000 0.633 72 A CB -0.710 18.292 19.000 0.004 0.000 0.819 72 A HN 0.299 nan 8.150 nan 0.000 0.448 73 L N -0.788 120.455 121.223 0.033 0.000 1.971 73 L HA -0.257 4.083 4.340 0.000 0.000 0.215 73 L C 2.994 179.891 176.870 0.044 0.000 1.072 73 L CA 1.942 56.810 54.840 0.048 0.000 0.758 73 L CB -0.742 41.359 42.059 0.070 0.000 0.889 73 L HN 0.461 nan 8.230 nan 0.000 0.433 74 A N -0.413 122.432 122.820 0.043 0.000 1.873 74 A HA -0.297 4.023 4.320 0.000 0.000 0.218 74 A C 2.012 179.613 177.584 0.028 0.000 1.193 74 A CA 2.104 54.164 52.037 0.037 0.000 0.629 74 A CB -0.751 18.268 19.000 0.032 0.000 0.826 74 A HN 0.599 nan 8.150 nan 0.000 0.447 75 E N -0.387 119.826 120.200 0.022 0.000 2.021 75 E HA -0.244 4.106 4.350 0.000 0.000 0.200 75 E C 2.181 178.792 176.600 0.018 0.000 1.015 75 E CA 1.670 58.080 56.400 0.017 0.000 0.824 75 E CB -0.232 29.475 29.700 0.012 0.000 0.762 75 E HN 0.576 nan 8.360 nan 0.000 0.454 76 K N 0.361 120.772 120.400 0.020 0.000 2.044 76 K HA -0.215 4.105 4.320 0.000 0.000 0.210 76 K C 2.149 178.763 176.600 0.024 0.000 1.049 76 K CA 1.117 57.416 56.287 0.021 0.000 0.927 76 K CB -0.255 32.259 32.500 0.023 0.000 0.713 76 K HN 0.084 nan 8.250 nan 0.000 0.443 77 A N 1.908 124.746 122.820 0.029 0.000 1.836 77 A HA -0.217 4.103 4.320 0.000 0.000 0.215 77 A C 2.141 179.741 177.584 0.026 0.000 1.214 77 A CA 1.681 53.737 52.037 0.032 0.000 0.636 77 A CB -1.134 17.890 19.000 0.039 0.000 0.847 77 A HN 0.226 nan 8.150 nan 0.000 0.451 78 L N -0.730 120.508 121.223 0.025 0.000 2.123 78 L HA -0.364 3.976 4.340 0.000 0.000 0.217 78 L C 3.021 179.902 176.870 0.018 0.000 1.081 78 L CA 1.435 56.288 54.840 0.021 0.000 0.772 78 L CB -0.866 41.204 42.059 0.019 0.000 0.890 78 L HN 0.550 nan 8.230 nan 0.000 0.437 79 A N 0.392 123.222 122.820 0.017 0.000 1.958 79 A HA -0.180 4.140 4.320 0.000 0.000 0.221 79 A C 1.470 179.063 177.584 0.014 0.000 1.178 79 A CA 2.027 54.073 52.037 0.014 0.000 0.642 79 A CB -0.664 18.344 19.000 0.014 0.000 0.816 79 A HN 0.461 nan 8.150 nan 0.000 0.453 80 L N -3.102 118.131 121.223 0.017 0.000 3.141 80 L HA 0.640 4.980 4.340 0.000 0.000 0.263 80 L C 1.140 178.020 176.870 0.017 0.000 1.312 80 L CA 0.316 55.165 54.840 0.016 0.000 1.012 80 L CB -0.501 41.568 42.059 0.017 0.000 1.408 80 L HN 0.446 nan 8.230 nan 0.000 0.559 81 G N -0.242 108.568 108.800 0.017 0.000 2.220 81 G HA2 -0.277 3.683 3.960 0.000 0.000 0.269 81 G HA3 -0.277 3.683 3.960 0.000 0.000 0.269 81 G C 0.455 175.367 174.900 0.020 0.000 0.977 81 G CA 0.143 45.254 45.100 0.017 0.000 0.634 81 G HN 0.317 nan 8.290 nan 0.000 0.539 82 I N 1.348 121.931 120.570 0.023 0.000 2.705 82 I HA 0.108 4.278 4.170 0.000 0.000 0.291 82 I C 1.350 177.485 176.117 0.030 0.000 1.146 82 I CA 0.924 62.240 61.300 0.028 0.000 1.383 82 I CB 0.431 38.450 38.000 0.033 0.000 1.454 82 I HN 0.226 nan 8.210 nan 0.000 0.581 83 K N 3.794 124.211 120.400 0.028 0.000 2.274 83 K HA 0.101 4.421 4.320 0.000 0.000 0.219 83 K C 0.480 177.101 176.600 0.034 0.000 1.058 83 K CA 0.114 56.418 56.287 0.029 0.000 0.920 83 K CB 0.309 32.822 32.500 0.023 0.000 1.124 83 K HN 0.403 nan 8.250 nan 0.000 0.464 84 Q N 0.697 120.516 119.800 0.032 0.000 2.293 84 Q HA 0.218 4.558 4.340 0.000 0.000 0.251 84 Q C -0.565 175.462 176.000 0.045 0.000 0.930 84 Q CA -0.221 55.603 55.803 0.036 0.000 0.893 84 Q CB 1.444 30.200 28.738 0.029 0.000 1.215 84 Q HN 0.104 nan 8.270 nan 0.000 0.425 85 V N -1.623 118.325 119.914 0.056 0.000 3.101 85 V HA 0.971 5.091 4.120 0.000 0.000 0.311 85 V C -1.617 174.526 176.094 0.082 0.000 1.536 85 V CA -0.953 61.387 62.300 0.067 0.000 1.004 85 V CB 1.362 33.236 31.823 0.084 0.000 1.040 85 V HN 0.689 nan 8.190 nan 0.000 0.480 86 A N 0.040 122.920 122.820 0.100 0.000 2.456 86 A HA 0.781 5.101 4.320 0.000 0.000 0.288 86 A C -1.391 176.294 177.584 0.169 0.000 1.042 86 A CA -0.301 51.807 52.037 0.119 0.000 0.738 86 A CB 1.155 20.197 19.000 0.070 0.000 1.266 86 A HN 1.154 nan 8.150 nan 0.000 0.407 87 F N 2.239 122.236 119.950 0.078 0.000 2.459 87 F HA 0.411 4.938 4.527 -0.000 0.000 0.346 87 F C 0.762 176.644 175.800 0.137 0.000 1.128 87 F CA 0.924 58.999 58.000 0.126 0.000 1.268 87 F CB 0.887 39.993 39.000 0.176 0.000 1.161 87 F HN 0.821 nan 8.300 nan 0.000 0.583 88 D N 2.345 122.330 120.400 -0.691 0.000 3.351 88 D HA 0.132 4.772 4.640 0.000 0.000 0.189 88 D C -0.525 175.492 176.300 -0.473 0.000 1.205 88 D CA -0.097 53.642 54.000 -0.436 0.000 1.458 88 D CB 0.052 40.673 40.800 -0.298 0.000 1.026 88 D HN 0.355 nan 8.370 nan 0.000 0.166 89 R N 0.670 120.928 120.500 -0.403 0.000 3.856 89 R HA -0.099 4.241 4.340 0.000 0.000 0.090 89 R C 0.934 177.084 176.300 -0.251 0.000 0.558 89 R CA 0.975 56.970 56.100 -0.175 0.000 0.705 89 R CB -0.886 29.414 30.300 0.000 0.000 1.208 89 R HN 0.412 nan 8.270 nan 0.000 0.192 90 G N 5.942 114.601 108.800 -0.234 0.000 2.833 90 G HA2 -0.250 3.710 3.960 0.000 0.000 0.186 90 G HA3 -0.250 3.710 3.960 0.000 0.000 0.186 90 G C -1.161 173.569 174.900 -0.284 0.000 1.437 90 G CA 0.647 45.576 45.100 -0.286 0.000 0.813 90 G HN 0.738 nan 8.290 nan 0.000 0.663 91 P HA -0.116 nan 4.420 nan 0.000 0.236 91 P C 1.345 178.783 177.300 0.229 0.000 1.172 91 P CA 1.174 64.269 63.100 -0.008 0.000 0.759 91 P CB -0.418 31.140 31.700 -0.235 0.000 0.843 92 Y N 1.073 121.396 120.300 0.037 0.000 2.362 92 Y HA -0.397 4.153 4.550 -0.000 0.000 0.206 92 Y C 1.391 177.359 175.900 0.113 0.000 1.341 92 Y CA 1.670 59.830 58.100 0.100 0.000 0.910 92 Y CB -2.321 36.236 38.460 0.161 0.000 0.696 92 Y HN 0.130 nan 8.280 nan 0.000 0.560 93 K N -1.001 119.642 120.400 0.405 0.000 3.281 93 K HA -0.289 4.031 4.320 0.000 0.000 0.295 93 K C -0.318 176.162 176.600 -0.199 0.000 1.233 93 K CA 1.077 57.363 56.287 -0.002 0.000 0.866 93 K CB -2.567 29.993 32.500 0.101 0.000 1.265 93 K HN 0.760 nan 8.250 nan 0.000 0.482 94 Y N 0.755 120.639 120.300 -0.692 0.000 2.954 94 Y HA -0.304 4.246 4.550 0.000 0.000 0.216 94 Y C 0.597 176.429 175.900 -0.113 0.000 1.366 94 Y CA 2.073 59.954 58.100 -0.365 0.000 0.952 94 Y CB -0.434 37.753 38.460 -0.456 0.000 1.443 94 Y HN 0.508 nan 8.280 nan 0.000 0.330 95 H N 1.493 120.347 119.070 -0.361 0.000 3.997 95 H HA 0.395 4.951 4.556 0.000 0.000 0.371 95 H C 1.406 176.579 175.328 -0.258 0.000 1.530 95 H CA 0.032 55.934 56.048 -0.244 0.000 1.082 95 H CB 0.191 29.884 29.762 -0.115 0.000 1.466 95 H HN 0.372 nan 8.280 nan 0.000 0.793 96 G N 1.039 109.774 108.800 -0.108 0.000 2.870 96 G HA2 -0.339 3.621 3.960 0.000 0.000 0.237 96 G HA3 -0.339 3.621 3.960 0.000 0.000 0.237 96 G C 0.207 175.017 174.900 -0.150 0.000 1.209 96 G CA 1.871 46.834 45.100 -0.229 0.000 0.769 96 G HN 0.832 nan 8.290 nan 0.000 0.704 97 R N -0.331 120.091 120.500 -0.130 0.000 2.494 97 R HA 0.319 4.659 4.340 0.000 0.000 0.291 97 R C -1.049 175.184 176.300 -0.112 0.000 0.953 97 R CA 0.439 56.497 56.100 -0.070 0.000 1.098 97 R CB 0.038 30.332 30.300 -0.009 0.000 0.911 97 R HN 0.538 nan 8.270 nan 0.000 0.407 98 V N 4.355 124.198 119.914 -0.117 0.000 2.901 98 V HA 0.132 4.252 4.120 0.000 0.000 0.257 98 V C -1.269 174.720 176.094 -0.175 0.000 1.709 98 V CA -1.049 61.094 62.300 -0.263 0.000 0.926 98 V CB 2.318 33.872 31.823 -0.447 0.000 1.291 98 V HN 0.839 nan 8.190 nan 0.000 0.460 99 K N 3.354 123.625 120.400 -0.215 0.000 2.778 99 K HA 0.500 4.820 4.320 0.000 0.000 0.238 99 K C 0.411 176.917 176.600 -0.156 0.000 1.233 99 K CA -0.030 56.184 56.287 -0.121 0.000 1.195 99 K CB 0.920 33.414 32.500 -0.011 0.000 1.743 99 K HN 0.822 nan 8.250 nan 0.000 0.418 100 A N 2.691 125.425 122.820 -0.144 0.000 2.517 100 A HA 0.059 4.379 4.320 0.000 0.000 0.284 100 A C -0.024 177.528 177.584 -0.052 0.000 1.195 100 A CA 0.269 52.256 52.037 -0.084 0.000 0.873 100 A CB -0.397 18.561 19.000 -0.070 0.000 1.055 100 A HN 0.541 nan 8.150 nan 0.000 0.538 101 L N 3.054 124.254 121.223 -0.039 0.000 2.476 101 L HA 0.635 4.975 4.340 0.000 0.000 0.269 101 L C 0.536 177.405 176.870 -0.003 0.000 0.965 101 L CA -0.151 54.679 54.840 -0.017 0.000 0.845 101 L CB 1.388 43.442 42.059 -0.007 0.000 1.259 101 L HN 0.774 nan 8.230 nan 0.000 0.403 102 A N 3.903 126.723 122.820 0.000 0.000 2.290 102 A HA 0.203 4.523 4.320 0.000 0.000 0.308 102 A C 1.012 178.604 177.584 0.013 0.000 1.246 102 A CA 1.214 53.254 52.037 0.005 0.000 0.929 102 A CB 0.009 19.011 19.000 0.004 0.000 1.125 102 A HN 0.975 nan 8.150 nan 0.000 0.522 103 E N -2.350 117.859 120.200 0.014 0.000 3.966 103 E HA -0.252 4.098 4.350 0.000 0.000 0.204 103 E C 0.963 177.578 176.600 0.025 0.000 1.215 103 E CA 1.836 58.247 56.400 0.019 0.000 2.203 103 E CB -2.294 27.419 29.700 0.021 0.000 1.837 103 E HN 1.697 nan 8.360 nan 0.000 0.327 104 G N 0.929 109.750 108.800 0.034 0.000 2.265 104 G HA2 0.279 4.239 3.960 0.000 0.000 0.240 104 G HA3 0.279 4.239 3.960 0.000 0.000 0.240 104 G C 0.788 175.712 174.900 0.039 0.000 1.270 104 G CA 0.738 45.864 45.100 0.043 0.000 0.901 104 G HN 0.607 nan 8.290 nan 0.000 0.507 105 A N 3.165 126.008 122.820 0.037 0.000 2.261 105 A HA 0.100 4.420 4.320 0.000 0.000 0.208 105 A C 2.205 179.813 177.584 0.041 0.000 1.223 105 A CA 0.236 52.293 52.037 0.033 0.000 0.833 105 A CB -0.230 18.786 19.000 0.028 0.000 0.830 105 A HN 0.644 nan 8.150 nan 0.000 0.483 106 R N 0.322 120.856 120.500 0.057 0.000 2.241 106 R HA -0.092 4.248 4.340 0.000 0.000 0.224 106 R C -0.060 176.279 176.300 0.065 0.000 1.101 106 R CA 1.188 57.334 56.100 0.077 0.000 0.995 106 R CB -0.457 29.915 30.300 0.120 0.000 0.870 106 R HN 0.562 nan 8.270 nan 0.000 0.463 107 E N -3.146 117.079 120.200 0.042 0.000 9.124 107 E HA -0.229 4.121 4.350 0.000 0.000 0.465 107 E C 0.377 176.987 176.600 0.017 0.000 1.360 107 E CA 1.789 58.203 56.400 0.024 0.000 2.361 107 E CB -0.940 28.771 29.700 0.019 0.000 1.026 107 E HN 0.399 nan 8.360 nan 0.000 0.374 108 G N -0.406 108.391 108.800 -0.005 0.000 2.184 108 G HA2 0.036 3.996 3.960 0.000 0.000 0.264 108 G HA3 0.036 3.996 3.960 0.000 0.000 0.264 108 G C 0.708 175.603 174.900 -0.009 0.000 0.975 108 G CA 0.988 46.074 45.100 -0.024 0.000 0.642 108 G HN 1.531 nan 8.290 nan 0.000 0.536 109 G N 0.000 108.791 108.800 -0.016 0.000 5.446 109 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 109 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 109 G CA 0.000 nan 45.100 nan 0.000 0.502 109 G HN 0.000 nan 8.290 nan 0.000 0.925