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 2wdl_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 0.000 176.610 176.600 0.016 0.000 0.988 11 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 11 K CB 0.000 32.425 32.500 -0.125 0.000 1.064 12 F N 0.415 120.373 119.950 0.013 0.000 2.410 12 F HA 0.579 5.106 4.527 0.000 0.000 0.349 12 F C 0.921 176.727 175.800 0.010 0.000 1.117 12 F CA -1.137 56.875 58.000 0.020 0.000 1.104 12 F CB 1.259 40.279 39.000 0.033 0.000 1.122 12 F HN 0.474 nan 8.300 nan 0.000 0.483 13 R N 2.314 122.965 120.500 0.252 0.000 2.075 13 R HA 0.100 4.440 4.340 0.000 0.000 0.232 13 R C 0.852 177.265 176.300 0.189 0.000 1.126 13 R CA 1.409 57.597 56.100 0.147 0.000 0.963 13 R CB -0.625 29.731 30.300 0.094 0.000 0.858 13 R HN 0.776 nan 8.270 nan 0.000 0.435 14 V N -1.885 118.176 119.914 0.245 0.000 0.689 14 V HA -0.433 3.687 4.120 0.000 0.000 0.092 14 V C -0.074 176.054 176.094 0.056 0.000 0.806 14 V CA 1.340 63.733 62.300 0.155 0.000 3.104 14 V CB -0.713 31.209 31.823 0.165 0.000 0.206 14 V HN 0.502 nan 8.190 nan 0.000 0.122 15 R N -0.649 119.859 120.500 0.015 0.000 3.863 15 R HA -0.225 4.115 4.340 0.000 0.000 0.313 15 R C 0.545 176.820 176.300 -0.043 0.000 1.202 15 R CA 1.329 57.421 56.100 -0.013 0.000 0.852 15 R CB -2.943 27.361 30.300 0.007 0.000 1.292 15 R HN 0.947 nan 8.270 nan 0.000 0.519 16 N N 0.657 119.297 118.700 -0.100 0.000 2.409 16 N HA -0.065 4.675 4.740 0.000 0.000 0.179 16 N C 1.180 176.597 175.510 -0.154 0.000 1.032 16 N CA 1.166 54.112 53.050 -0.174 0.000 0.898 16 N CB 0.079 38.292 38.487 -0.457 0.000 0.971 16 N HN 0.591 nan 8.380 nan 0.000 0.441 17 R N 0.335 120.757 120.500 -0.130 0.000 2.696 17 R HA 0.271 4.611 4.340 0.000 0.000 0.218 17 R C 0.455 176.719 176.300 -0.059 0.000 1.202 17 R CA -0.620 55.422 56.100 -0.097 0.000 1.043 17 R CB 0.143 30.389 30.300 -0.091 0.000 1.292 17 R HN -0.214 nan 8.270 nan 0.000 0.521 18 I N -1.478 119.065 120.570 -0.045 0.000 4.300 18 I HA -0.373 3.797 4.170 0.000 0.000 0.079 18 I C 1.103 177.205 176.117 -0.025 0.000 0.562 18 I CA 2.047 63.329 61.300 -0.030 0.000 1.126 18 I CB -1.324 36.662 38.000 -0.024 0.000 1.002 18 I HN 0.883 nan 8.210 nan 0.000 0.174 19 K N 2.419 122.802 120.400 -0.029 0.000 3.277 19 K HA -0.039 4.281 4.320 0.000 0.000 0.291 19 K C -0.010 176.579 176.600 -0.018 0.000 0.994 19 K CA 0.200 56.475 56.287 -0.020 0.000 1.147 19 K CB 0.011 32.499 32.500 -0.018 0.000 1.185 19 K HN 0.100 nan 8.250 nan 0.000 0.422 20 R N 0.821 121.309 120.500 -0.020 0.000 2.272 20 R HA 0.161 4.502 4.340 0.000 0.000 0.323 20 R C -0.563 175.731 176.300 -0.009 0.000 1.002 20 R CA -0.266 55.825 56.100 -0.016 0.000 0.900 20 R CB 1.386 31.672 30.300 -0.024 0.000 1.151 20 R HN 0.044 nan 8.270 nan 0.000 0.507 21 T N -0.487 114.065 114.554 -0.004 0.000 3.516 21 T HA 0.218 4.568 4.350 0.000 0.000 0.300 21 T C 0.772 175.473 174.700 0.003 0.000 0.995 21 T CA -0.243 61.856 62.100 -0.001 0.000 0.982 21 T CB 1.062 69.929 68.868 -0.001 0.000 1.199 21 T HN 0.578 nan 8.240 nan 0.000 0.481 22 G N 1.561 110.364 108.800 0.005 0.000 4.683 22 G HA2 0.435 4.395 3.960 0.000 0.000 0.273 22 G HA3 0.435 4.395 3.960 0.000 0.000 0.273 22 G C 0.081 174.988 174.900 0.011 0.000 1.065 22 G CA -0.683 44.422 45.100 0.009 0.000 0.837 22 G HN 0.289 nan 8.290 nan 0.000 0.526 23 R N -0.811 119.693 120.500 0.007 0.000 3.156 23 R HA -0.177 4.163 4.340 0.000 0.000 0.569 23 R C -0.009 176.298 176.300 0.011 0.000 0.963 23 R CA 0.291 56.396 56.100 0.007 0.000 1.718 23 R CB -0.326 29.979 30.300 0.009 0.000 1.656 23 R HN 0.393 nan 8.270 nan 0.000 0.549 24 L N 0.054 121.283 121.223 0.009 0.000 3.339 24 L HA -0.272 4.068 4.340 0.000 0.000 0.610 24 L C 0.745 177.624 176.870 0.014 0.000 1.015 24 L CA 1.329 56.177 54.840 0.013 0.000 1.223 24 L CB -1.106 40.967 42.059 0.022 0.000 1.327 24 L HN 0.667 nan 8.230 nan 0.000 0.716 25 R N 2.939 123.438 120.500 -0.000 0.000 2.517 25 R HA 0.725 5.065 4.340 0.000 0.000 0.250 25 R C 0.561 176.852 176.300 -0.015 0.000 1.213 25 R CA -0.773 55.317 56.100 -0.017 0.000 1.146 25 R CB 0.878 31.153 30.300 -0.042 0.000 1.279 25 R HN 0.509 nan 8.270 nan 0.000 0.597 26 L N 0.778 121.962 121.223 -0.064 0.000 2.435 26 L HA 0.166 4.506 4.340 0.000 0.000 0.259 26 L C -0.857 175.893 176.870 -0.200 0.000 1.563 26 L CA -0.138 54.661 54.840 -0.069 0.000 0.789 26 L CB 1.382 43.450 42.059 0.016 0.000 0.989 26 L HN 0.559 nan 8.230 nan 0.000 0.522 27 S N 0.815 116.435 115.700 -0.133 0.000 2.516 27 S HA 0.400 4.870 4.470 0.000 0.000 0.282 27 S C -0.179 174.377 174.600 -0.075 0.000 1.286 27 S CA -0.161 57.954 58.200 -0.141 0.000 1.066 27 S CB 0.498 63.648 63.200 -0.083 0.000 0.884 27 S HN 0.286 nan 8.310 nan 0.000 0.491 28 V N 7.073 126.934 119.914 -0.089 0.000 2.513 28 V HA 0.490 4.610 4.120 0.000 0.000 0.299 28 V C -0.358 175.865 176.094 0.215 0.000 1.035 28 V CA -0.851 61.487 62.300 0.064 0.000 0.889 28 V CB 1.399 33.248 31.823 0.044 0.000 0.988 28 V HN 0.872 nan 8.190 nan 0.000 0.440 29 F N 4.821 124.837 119.950 0.111 0.000 2.426 29 F HA 0.770 5.297 4.527 0.000 0.000 0.348 29 F C -0.002 175.924 175.800 0.210 0.000 1.124 29 F CA -0.962 57.118 58.000 0.134 0.000 1.008 29 F CB 1.251 40.308 39.000 0.094 0.000 1.139 29 F HN 0.475 nan 8.300 nan 0.000 0.452 30 R N 4.188 124.834 120.500 0.244 0.000 2.387 30 R HA 0.448 4.788 4.340 0.000 0.000 0.314 30 R C -1.362 174.791 176.300 -0.244 0.000 0.958 30 R CA -0.445 55.630 56.100 -0.042 0.000 0.846 30 R CB 1.537 31.873 30.300 0.060 0.000 1.147 30 R HN 0.697 nan 8.270 nan 0.000 0.447 31 S N 3.018 118.524 115.700 -0.323 0.000 2.638 31 S HA 0.362 4.832 4.470 0.000 0.000 0.302 31 S C 1.112 175.652 174.600 -0.100 0.000 1.096 31 S CA -0.964 57.083 58.200 -0.254 0.000 0.953 31 S CB 1.188 64.168 63.200 -0.367 0.000 1.107 31 S HN 0.545 nan 8.310 nan 0.000 0.503 32 L N 0.084 121.274 121.223 -0.055 0.000 2.103 32 L HA -0.164 4.176 4.340 0.000 0.000 0.215 32 L C 2.307 179.161 176.870 -0.026 0.000 1.080 32 L CA 1.389 56.211 54.840 -0.029 0.000 0.764 32 L CB -0.384 41.665 42.059 -0.017 0.000 0.890 32 L HN 0.629 nan 8.230 nan 0.000 0.435 33 K N -2.252 118.124 120.400 -0.039 0.000 2.399 33 K HA 0.247 4.567 4.320 0.000 0.000 0.196 33 K C 0.684 177.426 176.600 0.236 0.000 1.117 33 K CA 0.479 56.797 56.287 0.052 0.000 0.965 33 K CB 0.488 32.999 32.500 0.019 0.000 0.983 33 K HN 0.413 nan 8.250 nan 0.000 0.531 34 H N -1.428 117.553 119.070 -0.149 0.000 3.605 34 H HA 0.537 5.093 4.556 0.000 0.000 0.307 34 H C -0.760 174.388 175.328 -0.300 0.000 1.692 34 H CA -1.131 54.752 56.048 -0.275 0.000 1.453 34 H CB 2.417 31.902 29.762 -0.462 0.000 1.511 34 H HN -0.142 nan 8.280 nan 0.000 0.809 35 I N 0.560 120.929 120.570 -0.334 0.000 2.744 35 I HA 0.181 4.351 4.170 0.000 0.000 0.285 35 I C -2.077 173.875 176.117 -0.276 0.000 1.530 35 I CA -0.466 60.724 61.300 -0.183 0.000 1.064 35 I CB 1.240 39.188 38.000 -0.087 0.000 1.429 35 I HN 0.465 nan 8.210 nan 0.000 0.425 36 Y N 5.716 126.037 120.300 0.034 0.000 2.499 36 Y HA 0.881 5.431 4.550 0.000 0.000 0.347 36 Y C -0.010 175.955 175.900 0.108 0.000 0.987 36 Y CA -1.064 57.089 58.100 0.088 0.000 1.044 36 Y CB 2.092 40.638 38.460 0.143 0.000 1.245 36 Y HN 0.630 nan 8.280 nan 0.000 0.461 37 A N 2.152 125.111 122.820 0.231 0.000 2.398 37 A HA 0.740 5.060 4.320 0.000 0.000 0.301 37 A C -1.302 176.350 177.584 0.113 0.000 1.041 37 A CA -0.800 51.326 52.037 0.149 0.000 0.711 37 A CB 1.345 20.417 19.000 0.120 0.000 1.240 37 A HN 0.766 nan 8.150 nan 0.000 0.420 38 Q N 1.623 121.468 119.800 0.076 0.000 2.353 38 Q HA 0.466 4.806 4.340 0.000 0.000 0.268 38 Q C -1.026 174.991 176.000 0.029 0.000 1.045 38 Q CA -0.884 54.950 55.803 0.052 0.000 0.811 38 Q CB 2.496 31.257 28.738 0.038 0.000 1.305 38 Q HN 0.618 nan 8.270 nan 0.000 0.447 39 I N 3.930 124.519 120.570 0.031 0.000 2.276 39 I HA 0.288 4.458 4.170 0.000 0.000 0.290 39 I C -0.064 176.062 176.117 0.015 0.000 1.109 39 I CA -0.111 61.204 61.300 0.025 0.000 1.229 39 I CB -0.157 37.863 38.000 0.034 0.000 1.452 39 I HN 0.530 nan 8.210 nan 0.000 0.497 40 I N 4.624 125.196 120.570 0.003 0.000 2.440 40 I HA 0.158 4.328 4.170 0.000 0.000 0.294 40 I C 0.082 176.198 176.117 -0.002 0.000 0.995 40 I CA -0.322 60.976 61.300 -0.003 0.000 1.306 40 I CB 1.511 39.502 38.000 -0.015 0.000 1.407 40 I HN 0.418 nan 8.210 nan 0.000 0.501 41 D N 4.665 125.064 120.400 -0.002 0.000 2.464 41 D HA 0.270 4.910 4.640 0.000 0.000 0.243 41 D C -0.449 175.848 176.300 -0.005 0.000 1.104 41 D CA -0.437 53.563 54.000 -0.001 0.000 0.883 41 D CB 0.754 41.556 40.800 0.003 0.000 1.050 41 D HN 0.357 nan 8.370 nan 0.000 0.524 42 D N 2.071 122.466 120.400 -0.008 0.000 2.223 42 D HA 0.119 4.759 4.640 0.000 0.000 0.250 42 D C 1.045 177.341 176.300 -0.008 0.000 1.287 42 D CA -0.131 53.862 54.000 -0.011 0.000 0.977 42 D CB 0.443 41.235 40.800 -0.014 0.000 1.177 42 D HN 0.353 nan 8.370 nan 0.000 0.536 43 E N -0.931 119.263 120.200 -0.009 0.000 4.120 43 E HA -0.305 4.045 4.350 0.000 0.000 0.191 43 E C 1.376 177.973 176.600 -0.006 0.000 1.227 43 E CA 1.632 58.028 56.400 -0.007 0.000 2.327 43 E CB -1.191 28.506 29.700 -0.004 0.000 1.820 43 E HN 0.467 nan 8.360 nan 0.000 0.383 44 K N 1.104 121.501 120.400 -0.005 0.000 2.432 44 K HA 0.102 4.422 4.320 0.000 0.000 0.196 44 K C 0.954 177.551 176.600 -0.006 0.000 1.038 44 K CA 0.778 57.062 56.287 -0.004 0.000 0.986 44 K CB 0.052 32.550 32.500 -0.002 0.000 0.782 44 K HN 0.498 nan 8.250 nan 0.000 0.485 45 G N 1.869 110.665 108.800 -0.008 0.000 2.372 45 G HA2 -0.227 3.733 3.960 0.000 0.000 0.297 45 G HA3 -0.227 3.733 3.960 0.000 0.000 0.297 45 G C -0.342 174.553 174.900 -0.009 0.000 1.005 45 G CA 0.178 45.272 45.100 -0.011 0.000 1.173 45 G HN 0.119 nan 8.290 nan 0.000 0.511 46 V N -0.595 119.316 119.914 -0.006 0.000 3.178 46 V HA 0.736 4.856 4.120 0.000 0.000 0.302 46 V C 0.248 176.342 176.094 -0.000 0.000 1.262 46 V CA -0.571 61.728 62.300 -0.003 0.000 1.030 46 V CB 2.402 34.224 31.823 -0.000 0.000 1.074 46 V HN 0.430 nan 8.190 nan 0.000 0.438 47 T N 2.647 117.204 114.554 0.003 0.000 2.859 47 T HA 0.602 4.952 4.350 0.000 0.000 0.281 47 T C 0.269 174.977 174.700 0.013 0.000 1.005 47 T CA -0.187 61.918 62.100 0.009 0.000 1.025 47 T CB 1.626 70.501 68.868 0.012 0.000 0.977 47 T HN 0.399 nan 8.240 nan 0.000 0.458 48 L N 2.432 123.665 121.223 0.016 0.000 2.526 48 L HA 0.378 4.718 4.340 0.000 0.000 0.210 48 L C 0.321 177.205 176.870 0.023 0.000 1.048 48 L CA 0.467 55.317 54.840 0.018 0.000 0.852 48 L CB 0.124 42.193 42.059 0.017 0.000 1.128 48 L HN 0.381 nan 8.230 nan 0.000 0.482 49 V N -0.876 119.055 119.914 0.028 0.000 2.960 49 V HA 0.867 4.987 4.120 0.000 0.000 0.315 49 V C -0.458 175.661 176.094 0.042 0.000 1.087 49 V CA -0.426 61.894 62.300 0.033 0.000 0.982 49 V CB 1.921 33.765 31.823 0.035 0.000 1.039 49 V HN 0.298 nan 8.190 nan 0.000 0.437 50 S N 0.707 116.435 115.700 0.047 0.000 2.595 50 S HA 0.948 5.418 4.470 0.000 0.000 0.270 50 S C -0.983 173.653 174.600 0.060 0.000 1.145 50 S CA -0.182 58.056 58.200 0.063 0.000 0.825 50 S CB 1.850 65.092 63.200 0.071 0.000 1.107 50 S HN 2.351 nan 8.310 nan 0.000 0.461 51 A N 0.648 123.512 122.820 0.072 0.000 2.585 51 A HA 0.836 5.156 4.320 0.000 0.000 0.299 51 A C -0.577 177.034 177.584 0.045 0.000 1.047 51 A CA -0.112 51.953 52.037 0.047 0.000 0.723 51 A CB 0.551 19.567 19.000 0.028 0.000 1.275 51 A HN 2.398 nan 8.150 nan 0.000 0.408 52 S N 0.425 116.120 115.700 -0.009 0.000 2.570 52 S HA 0.824 5.294 4.470 0.000 0.000 0.270 52 S C 0.201 174.648 174.600 -0.254 0.000 1.149 52 S CA 0.118 58.245 58.200 -0.122 0.000 0.837 52 S CB 1.140 64.290 63.200 -0.084 0.000 1.124 52 S HN 2.308 nan 8.310 nan 0.000 0.465 53 S N 0.797 116.251 115.700 -0.409 0.000 2.587 53 S HA 0.031 4.501 4.470 0.000 0.000 0.257 53 S C 1.615 175.880 174.600 -0.559 0.000 1.397 53 S CA -0.048 57.878 58.200 -0.457 0.000 0.983 53 S CB -0.588 62.305 63.200 -0.512 0.000 0.885 53 S HN 0.945 nan 8.310 nan 0.000 0.556 54 L N 0.570 121.406 121.223 -0.644 0.000 2.510 54 L HA -0.307 4.033 4.340 0.000 0.000 0.219 54 L C 1.904 178.574 176.870 -0.334 0.000 1.109 54 L CA 2.574 57.077 54.840 -0.563 0.000 0.852 54 L CB -2.514 39.068 42.059 -0.795 0.000 0.911 54 L HN 0.876 nan 8.230 nan 0.000 0.454 55 A N -0.951 121.691 122.820 -0.298 0.000 3.046 55 A HA 0.346 4.666 4.320 0.000 0.000 0.259 55 A C 1.237 178.803 177.584 -0.031 0.000 1.843 55 A CA 0.799 52.837 52.037 0.002 0.000 1.451 55 A CB -0.809 18.324 19.000 0.221 0.000 1.025 55 A HN 0.596 nan 8.150 nan 0.000 0.625 56 L N -1.828 119.357 121.223 -0.063 0.000 4.475 56 L HA 0.091 4.431 4.340 0.000 0.000 0.563 56 L C 0.110 176.941 176.870 -0.065 0.000 0.672 56 L CA 0.872 55.685 54.840 -0.046 0.000 2.240 56 L CB -1.303 40.727 42.059 -0.049 0.000 1.641 56 L HN 0.591 nan 8.230 nan 0.000 0.471 57 K N -0.324 120.023 120.400 -0.088 0.000 6.495 57 K HA -0.259 4.061 4.320 0.000 0.000 0.185 57 K C -0.040 176.490 176.600 -0.117 0.000 1.420 57 K CA 1.036 57.271 56.287 -0.087 0.000 0.764 57 K CB -1.076 31.392 32.500 -0.052 0.000 0.555 57 K HN 0.524 nan 8.250 nan 0.000 0.540 58 L N 0.324 121.495 121.223 -0.087 0.000 0.591 58 L HA -0.210 4.130 4.340 0.000 0.000 0.356 58 L C -0.348 176.463 176.870 -0.097 0.000 1.007 58 L CA 2.191 56.978 54.840 -0.089 0.000 1.223 58 L CB -0.461 41.536 42.059 -0.104 0.000 0.022 58 L HN 0.617 nan 8.230 nan 0.000 0.093 59 K N 1.004 121.355 120.400 -0.082 0.000 2.485 59 K HA 0.122 4.442 4.320 0.000 0.000 0.271 59 K C 0.944 177.490 176.600 -0.090 0.000 0.967 59 K CA 0.927 57.170 56.287 -0.074 0.000 0.915 59 K CB -0.220 32.241 32.500 -0.065 0.000 0.930 59 K HN 0.799 nan 8.250 nan 0.000 0.527 60 G N 0.531 109.290 108.800 -0.068 0.000 3.393 60 G HA2 -0.054 3.906 3.960 0.000 0.000 0.255 60 G HA3 -0.054 3.906 3.960 0.000 0.000 0.255 60 G C -0.039 174.828 174.900 -0.054 0.000 1.097 60 G CA -0.135 44.927 45.100 -0.063 0.000 0.780 60 G HN 0.542 nan 8.290 nan 0.000 0.540 61 N N 0.582 119.247 118.700 -0.060 0.000 2.405 61 N HA 0.224 4.964 4.740 0.000 0.000 0.299 61 N C 0.746 176.218 175.510 -0.064 0.000 1.075 61 N CA -0.542 52.476 53.050 -0.052 0.000 0.884 61 N CB 1.584 40.043 38.487 -0.046 0.000 1.194 61 N HN -0.221 nan 8.380 nan 0.000 0.491 62 K N 1.187 121.553 120.400 -0.056 0.000 2.008 62 K HA -0.119 4.201 4.320 0.000 0.000 0.226 62 K C 1.916 178.472 176.600 -0.074 0.000 0.994 62 K CA 2.232 58.480 56.287 -0.064 0.000 1.069 62 K CB -1.447 31.018 32.500 -0.057 0.000 0.760 62 K HN 0.842 nan 8.250 nan 0.000 0.465 63 T N 0.303 114.810 114.554 -0.077 0.000 2.653 63 T HA -0.259 4.091 4.350 0.000 0.000 0.267 63 T C 1.860 176.515 174.700 -0.074 0.000 1.037 63 T CA 2.067 64.116 62.100 -0.086 0.000 1.159 63 T CB -0.482 68.332 68.868 -0.091 0.000 0.859 63 T HN 0.235 nan 8.240 nan 0.000 0.449 64 E N 0.811 120.972 120.200 -0.065 0.000 2.049 64 E HA -0.067 4.283 4.350 0.000 0.000 0.198 64 E C 2.444 179.007 176.600 -0.062 0.000 1.007 64 E CA 1.229 57.594 56.400 -0.057 0.000 0.809 64 E CB -0.894 28.775 29.700 -0.051 0.000 0.749 64 E HN 0.458 nan 8.360 nan 0.000 0.450 65 V N 0.847 120.717 119.914 -0.073 0.000 2.332 65 V HA -0.269 3.851 4.120 0.000 0.000 0.248 65 V C 2.088 178.137 176.094 -0.075 0.000 1.055 65 V CA 1.662 63.912 62.300 -0.084 0.000 1.038 65 V CB -0.897 30.856 31.823 -0.117 0.000 0.651 65 V HN 0.374 nan 8.190 nan 0.000 0.450 66 A N -0.866 121.910 122.820 -0.073 0.000 2.285 66 A HA -0.190 4.130 4.320 0.000 0.000 0.214 66 A C 2.247 179.805 177.584 -0.044 0.000 1.188 66 A CA 1.369 53.371 52.037 -0.058 0.000 0.707 66 A CB -0.400 18.559 19.000 -0.068 0.000 0.771 66 A HN 0.429 nan 8.150 nan 0.000 0.488 67 R N -1.253 119.219 120.500 -0.046 0.000 2.009 67 R HA 0.071 4.411 4.340 0.000 0.000 0.206 67 R C 2.189 178.473 176.300 -0.027 0.000 1.356 67 R CA 1.125 57.203 56.100 -0.036 0.000 1.088 67 R CB -1.013 29.264 30.300 -0.038 0.000 0.959 67 R HN 0.655 nan 8.270 nan 0.000 0.469 68 Q N 0.805 120.585 119.800 -0.034 0.000 2.133 68 Q HA -0.145 4.195 4.340 0.000 0.000 0.208 68 Q C 2.026 178.010 176.000 -0.027 0.000 0.991 68 Q CA 1.840 57.625 55.803 -0.030 0.000 0.867 68 Q CB -0.421 28.294 28.738 -0.040 0.000 0.911 68 Q HN 0.107 nan 8.270 nan 0.000 0.417 69 V N 0.398 120.290 119.914 -0.037 0.000 2.568 69 V HA -0.200 3.920 4.120 0.000 0.000 0.253 69 V C 1.731 177.827 176.094 0.002 0.000 1.072 69 V CA 2.229 64.510 62.300 -0.032 0.000 1.084 69 V CB -0.672 31.117 31.823 -0.056 0.000 0.676 69 V HN 0.510 nan 8.190 nan 0.000 0.469 70 G N -0.376 108.430 108.800 0.010 0.000 2.456 70 G HA2 -0.168 3.792 3.960 0.000 0.000 0.213 70 G HA3 -0.168 3.792 3.960 0.000 0.000 0.213 70 G C 1.581 176.499 174.900 0.029 0.000 1.215 70 G CA 0.586 45.708 45.100 0.036 0.000 0.805 70 G HN 0.474 nan 8.290 nan 0.000 0.537 71 R N 0.900 121.408 120.500 0.014 0.000 2.133 71 R HA -0.093 4.247 4.340 0.000 0.000 0.247 71 R C 2.890 179.198 176.300 0.013 0.000 1.151 71 R CA 1.117 57.224 56.100 0.012 0.000 0.971 71 R CB -0.494 29.807 30.300 0.002 0.000 0.866 71 R HN 0.358 nan 8.270 nan 0.000 0.447 72 A N 1.775 124.600 122.820 0.007 0.000 1.849 72 A HA -0.245 4.075 4.320 0.000 0.000 0.216 72 A C 2.178 179.773 177.584 0.019 0.000 1.225 72 A CA 1.743 53.784 52.037 0.007 0.000 0.653 72 A CB -0.984 18.014 19.000 -0.002 0.000 0.844 72 A HN 0.346 nan 8.150 nan 0.000 0.453 73 L N -0.680 120.561 121.223 0.029 0.000 2.034 73 L HA -0.239 4.101 4.340 0.000 0.000 0.217 73 L C 2.678 179.572 176.870 0.040 0.000 1.077 73 L CA 2.435 57.300 54.840 0.041 0.000 0.769 73 L CB -0.550 41.544 42.059 0.059 0.000 0.890 73 L HN 0.499 nan 8.230 nan 0.000 0.435 74 A N -0.168 122.676 122.820 0.040 0.000 1.836 74 A HA -0.322 3.998 4.320 0.000 0.000 0.215 74 A C 2.003 179.603 177.584 0.027 0.000 1.214 74 A CA 2.140 54.200 52.037 0.037 0.000 0.636 74 A CB -1.162 17.858 19.000 0.034 0.000 0.847 74 A HN 0.614 nan 8.150 nan 0.000 0.451 75 E N -0.225 119.987 120.200 0.021 0.000 2.136 75 E HA -0.306 4.044 4.350 0.000 0.000 0.208 75 E C 2.122 178.732 176.600 0.017 0.000 1.035 75 E CA 2.005 58.414 56.400 0.016 0.000 0.838 75 E CB -0.291 29.415 29.700 0.011 0.000 0.748 75 E HN 0.620 nan 8.360 nan 0.000 0.459 76 K N 0.431 120.842 120.400 0.018 0.000 1.973 76 K HA -0.153 4.167 4.320 0.000 0.000 0.212 76 K C 2.307 178.919 176.600 0.021 0.000 1.047 76 K CA 1.014 57.312 56.287 0.019 0.000 0.937 76 K CB -0.372 32.141 32.500 0.021 0.000 0.721 76 K HN 0.101 nan 8.250 nan 0.000 0.440 77 A N 2.056 124.892 122.820 0.026 0.000 1.879 77 A HA -0.291 4.029 4.320 0.000 0.000 0.222 77 A C 2.208 179.806 177.584 0.024 0.000 1.368 77 A CA 2.211 54.265 52.037 0.028 0.000 0.707 77 A CB -1.343 17.679 19.000 0.036 0.000 0.846 77 A HN 0.295 nan 8.150 nan 0.000 0.468 78 L N -1.071 120.166 121.223 0.024 0.000 2.113 78 L HA -0.385 3.955 4.340 0.000 0.000 0.221 78 L C 3.054 179.934 176.870 0.016 0.000 1.084 78 L CA 1.736 56.588 54.840 0.020 0.000 0.787 78 L CB -0.699 41.372 42.059 0.018 0.000 0.893 78 L HN 0.580 nan 8.230 nan 0.000 0.440 79 A N -0.284 122.545 122.820 0.015 0.000 1.896 79 A HA -0.273 4.047 4.320 0.000 0.000 0.220 79 A C 2.056 179.648 177.584 0.013 0.000 1.206 79 A CA 2.380 54.424 52.037 0.013 0.000 0.647 79 A CB -0.796 18.212 19.000 0.013 0.000 0.828 79 A HN 0.324 nan 8.150 nan 0.000 0.455 80 L N -1.975 119.256 121.223 0.014 0.000 2.056 80 L HA 0.129 4.469 4.340 0.000 0.000 0.207 80 L C 2.104 178.982 176.870 0.013 0.000 1.078 80 L CA 2.063 56.911 54.840 0.014 0.000 0.749 80 L CB -0.716 41.352 42.059 0.015 0.000 0.901 80 L HN 0.721 nan 8.230 nan 0.000 0.433 81 G N -2.688 106.121 108.800 0.015 0.000 2.559 81 G HA2 -0.096 3.864 3.960 0.000 0.000 0.202 81 G HA3 -0.096 3.864 3.960 0.000 0.000 0.202 81 G C 0.329 175.240 174.900 0.017 0.000 0.992 81 G CA -0.420 44.689 45.100 0.015 0.000 0.764 81 G HN 0.027 nan 8.290 nan 0.000 0.525 82 I N 0.651 121.233 120.570 0.020 0.000 3.045 82 I HA 0.344 4.514 4.170 0.000 0.000 0.288 82 I C 0.985 177.118 176.117 0.026 0.000 1.238 82 I CA 1.319 62.633 61.300 0.024 0.000 1.396 82 I CB 1.139 39.157 38.000 0.029 0.000 1.355 82 I HN 0.446 nan 8.210 nan 0.000 0.601 83 K N 2.146 122.563 120.400 0.029 0.000 3.061 83 K HA -0.012 4.308 4.320 0.000 0.000 0.274 83 K C -0.237 176.384 176.600 0.035 0.000 2.613 83 K CA -0.411 55.894 56.287 0.030 0.000 1.510 83 K CB -0.066 32.448 32.500 0.023 0.000 2.856 83 K HN 0.447 nan 8.250 nan 0.000 0.406 84 Q N 2.858 122.677 119.800 0.031 0.000 2.281 84 Q HA 0.377 4.717 4.340 0.000 0.000 0.267 84 Q C -0.808 175.216 176.000 0.040 0.000 1.053 84 Q CA 0.010 55.834 55.803 0.034 0.000 0.905 84 Q CB 1.090 29.844 28.738 0.026 0.000 1.195 84 Q HN 0.253 nan 8.270 nan 0.000 0.398 85 V N 1.022 120.969 119.914 0.055 0.000 3.188 85 V HA 1.004 5.124 4.120 0.000 0.000 0.305 85 V C -1.340 174.805 176.094 0.084 0.000 1.232 85 V CA -0.530 61.807 62.300 0.062 0.000 1.043 85 V CB 1.726 33.590 31.823 0.068 0.000 1.068 85 V HN 0.925 nan 8.190 nan 0.000 0.439 86 A N 2.267 125.134 122.820 0.079 0.000 2.312 86 A HA 0.827 5.147 4.320 0.000 0.000 0.326 86 A C -0.442 177.234 177.584 0.153 0.000 1.172 86 A CA -0.467 51.631 52.037 0.102 0.000 0.821 86 A CB 0.819 19.852 19.000 0.055 0.000 1.166 86 A HN 1.224 nan 8.150 nan 0.000 0.493 87 F N 1.014 120.999 119.950 0.058 0.000 1.983 87 F HA 0.349 4.876 4.527 0.000 0.000 0.219 87 F C 1.062 176.904 175.800 0.070 0.000 0.907 87 F CA 1.469 59.526 58.000 0.094 0.000 1.180 87 F CB 0.381 39.478 39.000 0.162 0.000 2.003 87 F HN 0.774 nan 8.300 nan 0.000 0.563 88 D N -1.342 118.608 120.400 -0.750 0.000 5.355 88 D HA 0.105 4.745 4.640 0.000 0.000 0.362 88 D C -1.321 174.716 176.300 -0.439 0.000 1.870 88 D CA -0.048 53.649 54.000 -0.505 0.000 1.038 88 D CB 0.326 40.875 40.800 -0.418 0.000 1.544 88 D HN 0.374 nan 8.370 nan 0.000 0.702 89 R N 0.385 120.682 120.500 -0.338 0.000 1.449 89 R HA -0.042 4.298 4.340 0.000 0.000 0.409 89 R C 0.752 177.021 176.300 -0.052 0.000 1.293 89 R CA 1.108 57.162 56.100 -0.076 0.000 1.031 89 R CB -1.712 28.678 30.300 0.150 0.000 3.144 89 R HN 0.654 nan 8.270 nan 0.000 0.495 90 G N 6.062 114.843 108.800 -0.031 0.000 2.982 90 G HA2 -0.226 3.734 3.960 0.000 0.000 0.193 90 G HA3 -0.226 3.734 3.960 0.000 0.000 0.193 90 G C -1.336 173.574 174.900 0.017 0.000 1.431 90 G CA 0.923 46.008 45.100 -0.026 0.000 0.787 90 G HN 0.572 nan 8.290 nan 0.000 0.720 91 P HA 0.048 nan 4.420 nan 0.000 0.254 91 P C 0.807 178.255 177.300 0.246 0.000 1.631 91 P CA 0.003 63.126 63.100 0.038 0.000 0.861 91 P CB -0.591 30.886 31.700 -0.373 0.000 1.663 92 Y N 0.723 121.041 120.300 0.030 0.000 2.003 92 Y HA -0.289 4.261 4.550 0.000 0.000 0.261 92 Y C 1.579 177.554 175.900 0.124 0.000 1.211 92 Y CA 1.447 59.613 58.100 0.110 0.000 1.098 92 Y CB -2.018 36.565 38.460 0.205 0.000 0.925 92 Y HN 0.129 nan 8.280 nan 0.000 0.498 93 K N -1.103 118.997 120.400 -0.498 0.000 3.160 93 K HA -0.320 4.000 4.320 0.000 0.000 0.280 93 K C -0.312 176.113 176.600 -0.292 0.000 1.154 93 K CA 0.964 57.010 56.287 -0.403 0.000 0.822 93 K CB -2.760 29.688 32.500 -0.085 0.000 1.239 93 K HN 0.656 nan 8.250 nan 0.000 0.489 94 Y N 1.039 120.983 120.300 -0.593 0.000 2.974 94 Y HA -0.240 4.310 4.550 0.000 0.000 0.269 94 Y C 0.011 175.891 175.900 -0.033 0.000 1.102 94 Y CA 2.051 60.037 58.100 -0.189 0.000 0.929 94 Y CB -0.510 37.843 38.460 -0.179 0.000 1.172 94 Y HN 0.463 nan 8.280 nan 0.000 0.356 95 H N 3.253 122.152 119.070 -0.285 0.000 3.068 95 H HA 0.505 5.061 4.556 0.000 0.000 0.342 95 H C 0.294 175.503 175.328 -0.197 0.000 1.284 95 H CA -0.396 55.533 56.048 -0.199 0.000 1.181 95 H CB 0.843 30.547 29.762 -0.097 0.000 1.898 95 H HN 0.800 nan 8.280 nan 0.000 0.540 96 G N 2.908 111.284 108.800 -0.708 0.000 2.625 96 G HA2 -0.295 3.665 3.960 0.000 0.000 0.311 96 G HA3 -0.295 3.665 3.960 0.000 0.000 0.311 96 G C 0.219 174.904 174.900 -0.359 0.000 1.324 96 G CA 1.792 46.531 45.100 -0.603 0.000 0.918 96 G HN 1.842 nan 8.290 nan 0.000 0.556 97 R N -3.606 116.743 120.500 -0.251 0.000 3.758 97 R HA -0.122 4.218 4.340 0.000 0.000 0.266 97 R C 0.399 176.610 176.300 -0.148 0.000 1.158 97 R CA 1.451 57.457 56.100 -0.157 0.000 0.764 97 R CB -2.522 27.710 30.300 -0.114 0.000 1.116 97 R HN 1.259 nan 8.270 nan 0.000 0.506 98 V N 1.676 121.457 119.914 -0.222 0.000 2.521 98 V HA 0.045 4.165 4.120 0.000 0.000 0.286 98 V C 1.032 177.031 176.094 -0.159 0.000 1.034 98 V CA -0.029 62.105 62.300 -0.277 0.000 1.045 98 V CB 1.133 32.716 31.823 -0.400 0.000 0.974 98 V HN 0.268 nan 8.190 nan 0.000 0.480 99 K N 4.631 124.957 120.400 -0.122 0.000 3.192 99 K HA 0.263 4.583 4.320 0.000 0.000 0.269 99 K C 0.748 177.305 176.600 -0.070 0.000 1.270 99 K CA 0.001 56.270 56.287 -0.030 0.000 1.249 99 K CB 0.083 32.652 32.500 0.116 0.000 1.528 99 K HN 0.684 nan 8.250 nan 0.000 0.360 100 A N 2.552 125.318 122.820 -0.089 0.000 2.900 100 A HA 0.072 4.392 4.320 0.000 0.000 0.246 100 A C 0.659 178.228 177.584 -0.025 0.000 1.725 100 A CA -0.285 51.719 52.037 -0.055 0.000 1.400 100 A CB -0.760 18.212 19.000 -0.047 0.000 0.973 100 A HN 0.448 nan 8.150 nan 0.000 0.635 101 L N -2.428 118.790 121.223 -0.010 0.000 2.357 101 L HA 0.823 5.163 4.340 0.000 0.000 0.273 101 L C 0.631 177.508 176.870 0.013 0.000 1.080 101 L CA 0.047 54.890 54.840 0.005 0.000 0.803 101 L CB -0.075 41.995 42.059 0.019 0.000 1.174 101 L HN 0.273 nan 8.230 nan 0.000 0.443 102 A N 2.055 124.881 122.820 0.011 0.000 3.155 102 A HA 0.149 4.469 4.320 0.000 0.000 0.161 102 A C 1.068 178.664 177.584 0.021 0.000 1.282 102 A CA 0.973 53.017 52.037 0.013 0.000 1.112 102 A CB -0.455 18.550 19.000 0.009 0.000 1.427 102 A HN 1.004 nan 8.150 nan 0.000 0.696 103 E N -1.436 118.775 120.200 0.019 0.000 3.444 103 E HA -0.288 4.062 4.350 0.000 0.000 0.457 103 E C 1.025 177.642 176.600 0.029 0.000 1.618 103 E CA 1.709 58.123 56.400 0.023 0.000 1.237 103 E CB -2.276 27.439 29.700 0.025 0.000 1.327 103 E HN 1.578 nan 8.360 nan 0.000 0.428 104 G N 1.010 109.833 108.800 0.038 0.000 2.134 104 G HA2 0.148 4.108 3.960 0.000 0.000 0.246 104 G HA3 0.148 4.108 3.960 0.000 0.000 0.246 104 G C 0.730 175.657 174.900 0.045 0.000 1.024 104 G CA 0.871 45.999 45.100 0.047 0.000 0.895 104 G HN 0.743 nan 8.290 nan 0.000 0.420 105 A N 3.866 126.710 122.820 0.039 0.000 2.281 105 A HA 0.109 4.429 4.320 0.000 0.000 0.231 105 A C 2.207 179.817 177.584 0.044 0.000 1.317 105 A CA 0.265 52.323 52.037 0.035 0.000 0.959 105 A CB -0.256 18.760 19.000 0.027 0.000 0.900 105 A HN 0.697 nan 8.150 nan 0.000 0.497 106 R N 0.803 121.340 120.500 0.062 0.000 2.371 106 R HA -0.142 4.198 4.340 0.000 0.000 0.226 106 R C -0.359 175.984 176.300 0.073 0.000 1.132 106 R CA 1.041 57.194 56.100 0.088 0.000 1.027 106 R CB -0.647 29.735 30.300 0.137 0.000 0.848 106 R HN 0.497 nan 8.270 nan 0.000 0.479 107 E N -1.453 118.774 120.200 0.045 0.000 3.055 107 E HA -0.220 4.130 4.350 0.000 0.000 0.241 107 E C 0.176 176.784 176.600 0.013 0.000 2.002 107 E CA 1.171 57.586 56.400 0.024 0.000 0.930 107 E CB -1.128 28.584 29.700 0.020 0.000 0.925 107 E HN 0.578 nan 8.360 nan 0.000 0.337 108 G N 1.145 109.942 108.800 -0.004 0.000 4.103 108 G HA2 0.453 4.413 3.960 0.000 0.000 0.163 108 G HA3 0.453 4.413 3.960 0.000 0.000 0.163 108 G C 0.448 175.338 174.900 -0.018 0.000 0.840 108 G CA 0.268 45.342 45.100 -0.043 0.000 0.905 108 G HN 1.189 nan 8.290 nan 0.000 0.377 109 G N 0.000 108.797 108.800 -0.006 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