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 1m27_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDAVAVYHGK ISRETGEKLL LATGLDGSYL LRDSESVPGV YCLCVLYHGY DATA SEQUENCE IYTYRVSQTE TGSWSAETAP GVHKRYFRKI KNLISAFQKP DQGIVIPLQY DATA SEQUENCE PVEK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.181 176.300 -0.199 0.000 1.140 1 M CA 0.000 55.338 55.300 0.064 0.000 0.988 1 M CB 0.000 32.715 32.600 0.192 0.000 1.302 2 D N 1.124 121.396 120.400 -0.213 0.000 2.749 2 D HA 0.658 5.298 4.640 0.000 0.000 0.338 2 D C -0.420 175.719 176.300 -0.268 0.000 1.236 2 D CA 0.266 54.002 54.000 -0.441 0.000 0.845 2 D CB 0.577 40.961 40.800 -0.694 0.000 1.080 2 D HN 0.432 nan 8.370 nan 0.000 0.497 3 A N 1.110 123.846 122.820 -0.139 0.000 2.749 3 A HA 0.375 4.695 4.320 0.000 0.000 0.299 3 A C 0.084 177.656 177.584 -0.020 0.000 1.105 3 A CA -0.396 51.623 52.037 -0.031 0.000 0.987 3 A CB 0.227 19.220 19.000 -0.011 0.000 1.180 3 A HN 0.291 nan 8.150 nan 0.000 0.528 4 V N -0.058 119.832 119.914 -0.039 0.000 2.834 4 V HA 0.494 4.614 4.120 0.000 0.000 0.301 4 V C 1.471 177.592 176.094 0.045 0.000 1.066 4 V CA 0.487 62.779 62.300 -0.013 0.000 1.052 4 V CB 1.442 33.234 31.823 -0.051 0.000 1.021 4 V HN 0.636 nan 8.190 nan 0.000 0.480 5 A N 3.884 126.719 122.820 0.025 0.000 2.019 5 A HA -0.054 4.266 4.320 0.000 0.000 0.219 5 A C 1.639 179.234 177.584 0.019 0.000 1.164 5 A CA 1.962 54.005 52.037 0.010 0.000 0.644 5 A CB -0.596 18.403 19.000 -0.003 0.000 0.805 5 A HN 1.583 nan 8.150 nan 0.000 0.449 6 V N -4.274 115.686 119.914 0.077 0.000 3.623 6 V HA 0.161 4.282 4.120 0.000 0.000 0.271 6 V C 0.779 177.049 176.094 0.293 0.000 1.248 6 V CA -0.121 62.267 62.300 0.146 0.000 1.156 6 V CB -1.534 30.358 31.823 0.116 0.000 0.870 6 V HN 0.413 nan 8.190 nan 0.000 0.453 7 Y N 2.026 122.366 120.300 0.067 0.000 2.436 7 Y HA 0.431 4.981 4.550 0.000 0.000 0.343 7 Y C 0.992 176.933 175.900 0.068 0.000 1.008 7 Y CA -0.854 57.297 58.100 0.085 0.000 1.241 7 Y CB 0.521 38.976 38.460 -0.009 0.000 1.153 7 Y HN 0.307 nan 8.280 nan 0.000 0.521 8 H N 4.011 122.867 119.070 -0.358 0.000 2.586 8 H HA 0.307 4.864 4.556 0.000 0.000 0.273 8 H C 1.330 176.345 175.328 -0.520 0.000 0.997 8 H CA 0.266 56.101 56.048 -0.356 0.000 1.177 8 H CB 0.190 29.868 29.762 -0.140 0.000 1.471 8 H HN 0.987 nan 8.280 nan 0.000 0.538 9 G N 1.015 109.243 108.800 -0.953 0.000 2.528 9 G HA2 -0.309 3.651 3.960 0.000 0.000 0.262 9 G HA3 -0.309 3.651 3.960 0.000 0.000 0.262 9 G C -0.062 174.792 174.900 -0.076 0.000 1.200 9 G CA -0.252 44.528 45.100 -0.532 0.000 0.951 9 G HN 0.233 nan 8.290 nan 0.000 0.566 10 K N 1.821 122.213 120.400 -0.014 0.000 2.737 10 K HA 0.246 4.566 4.320 0.000 0.000 0.251 10 K C 0.921 177.531 176.600 0.018 0.000 1.280 10 K CA 0.287 56.591 56.287 0.028 0.000 1.219 10 K CB -0.948 31.572 32.500 0.033 0.000 1.587 10 K HN 0.615 nan 8.250 nan 0.000 0.279 11 I N -2.020 118.564 120.570 0.023 0.000 2.566 11 I HA 0.285 4.455 4.170 0.000 0.000 0.303 11 I C 0.695 176.822 176.117 0.018 0.000 0.983 11 I CA -0.887 60.425 61.300 0.020 0.000 1.235 11 I CB 1.420 39.436 38.000 0.027 0.000 1.386 11 I HN 0.012 nan 8.210 nan 0.000 0.494 12 S N 3.917 119.623 115.700 0.009 0.000 2.600 12 S HA 0.221 4.691 4.470 0.000 0.000 0.265 12 S C 1.050 175.651 174.600 0.003 0.000 1.325 12 S CA -0.420 57.784 58.200 0.007 0.000 1.002 12 S CB 1.387 64.588 63.200 0.003 0.000 0.921 12 S HN 0.908 nan 8.310 nan 0.000 0.554 13 R N 1.194 121.696 120.500 0.003 0.000 2.091 13 R HA -0.179 4.161 4.340 0.000 0.000 0.238 13 R C 2.337 178.632 176.300 -0.007 0.000 1.136 13 R CA 2.055 58.156 56.100 0.001 0.000 0.959 13 R CB -0.534 29.765 30.300 -0.000 0.000 0.856 13 R HN 0.973 nan 8.270 nan 0.000 0.437 14 E N -0.986 119.209 120.200 -0.008 0.000 2.150 14 E HA -0.126 4.224 4.350 0.000 0.000 0.193 14 E C 1.438 178.028 176.600 -0.016 0.000 0.985 14 E CA 1.583 57.976 56.400 -0.012 0.000 0.814 14 E CB -0.246 29.447 29.700 -0.011 0.000 0.752 14 E HN 0.187 nan 8.360 nan 0.000 0.466 15 T N 0.640 115.185 114.554 -0.015 0.000 2.821 15 T HA -0.045 4.305 4.350 0.000 0.000 0.267 15 T C 1.850 176.526 174.700 -0.039 0.000 1.046 15 T CA 1.228 63.316 62.100 -0.020 0.000 1.139 15 T CB -0.435 68.426 68.868 -0.011 0.000 0.871 15 T HN 0.489 nan 8.240 nan 0.000 0.454 16 G N 1.422 110.195 108.800 -0.044 0.000 2.418 16 G HA2 -0.178 3.782 3.960 0.000 0.000 0.217 16 G HA3 -0.178 3.782 3.960 0.000 0.000 0.217 16 G C 1.436 176.308 174.900 -0.045 0.000 1.158 16 G CA 0.596 45.654 45.100 -0.069 0.000 0.771 16 G HN 0.521 nan 8.290 nan 0.000 0.545 17 E N 0.444 120.629 120.200 -0.024 0.000 2.077 17 E HA -0.112 4.238 4.350 0.000 0.000 0.193 17 E C 2.536 179.123 176.600 -0.021 0.000 0.989 17 E CA 0.793 57.184 56.400 -0.015 0.000 0.800 17 E CB -0.041 29.649 29.700 -0.017 0.000 0.746 17 E HN 0.228 nan 8.360 nan 0.000 0.452 18 K N 0.924 121.308 120.400 -0.027 0.000 1.985 18 K HA -0.125 4.195 4.320 0.000 0.000 0.210 18 K C 2.353 178.937 176.600 -0.027 0.000 1.047 18 K CA 0.936 57.208 56.287 -0.026 0.000 0.932 18 K CB -0.594 31.892 32.500 -0.023 0.000 0.716 18 K HN 0.188 nan 8.250 nan 0.000 0.439 19 L N 1.021 122.221 121.223 -0.039 0.000 2.043 19 L HA -0.225 4.115 4.340 0.000 0.000 0.212 19 L C 2.547 179.398 176.870 -0.032 0.000 1.075 19 L CA 1.249 56.063 54.840 -0.043 0.000 0.752 19 L CB -0.632 41.372 42.059 -0.092 0.000 0.891 19 L HN 0.145 nan 8.230 nan 0.000 0.432 20 L N -0.794 120.415 121.223 -0.024 0.000 2.072 20 L HA -0.187 4.153 4.340 0.000 0.000 0.205 20 L C 2.508 179.387 176.870 0.015 0.000 1.079 20 L CA 0.967 55.813 54.840 0.011 0.000 0.752 20 L CB -0.395 41.690 42.059 0.043 0.000 0.906 20 L HN 0.260 nan 8.230 nan 0.000 0.436 21 L N -0.212 121.012 121.223 0.001 0.000 2.201 21 L HA -0.162 4.179 4.340 0.000 0.000 0.212 21 L C 2.849 179.709 176.870 -0.018 0.000 1.105 21 L CA 0.869 55.704 54.840 -0.009 0.000 0.775 21 L CB -0.585 41.459 42.059 -0.024 0.000 0.913 21 L HN 0.233 nan 8.230 nan 0.000 0.440 22 A N 0.182 122.990 122.820 -0.020 0.000 1.902 22 A HA -0.244 4.076 4.320 0.000 0.000 0.217 22 A C 2.457 180.023 177.584 -0.031 0.000 1.181 22 A CA 2.277 54.300 52.037 -0.024 0.000 0.623 22 A CB -1.013 17.974 19.000 -0.021 0.000 0.818 22 A HN 0.515 nan 8.150 nan 0.000 0.443 23 T N -3.386 111.149 114.554 -0.031 0.000 2.833 23 T HA 0.195 4.545 4.350 0.000 0.000 0.269 23 T C 1.680 176.337 174.700 -0.071 0.000 1.054 23 T CA 1.516 63.582 62.100 -0.056 0.000 1.135 23 T CB -0.862 67.972 68.868 -0.057 0.000 0.869 23 T HN 1.836 nan 8.240 nan 0.000 0.466 24 G N 1.111 109.886 108.800 -0.042 0.000 2.168 24 G HA2 -0.214 3.747 3.960 0.000 0.000 0.257 24 G HA3 -0.214 3.747 3.960 0.000 0.000 0.257 24 G C -0.107 174.767 174.900 -0.043 0.000 0.997 24 G CA 0.470 45.547 45.100 -0.039 0.000 0.708 24 G HN 0.698 nan 8.290 nan 0.000 0.520 25 L N 0.696 121.891 121.223 -0.046 0.000 2.333 25 L HA 0.432 4.772 4.340 0.000 0.000 0.280 25 L C -0.445 176.506 176.870 0.136 0.000 1.004 25 L CA -1.274 53.538 54.840 -0.046 0.000 0.820 25 L CB 1.469 43.316 42.059 -0.355 0.000 1.247 25 L HN -0.084 nan 8.230 nan 0.000 0.416 26 D N 2.260 122.789 120.400 0.215 0.000 2.455 26 D HA 0.298 4.938 4.640 0.000 0.000 0.241 26 D C 1.106 177.647 176.300 0.400 0.000 1.138 26 D CA 1.363 55.562 54.000 0.332 0.000 0.877 26 D CB 1.465 42.499 40.800 0.391 0.000 1.187 26 D HN 0.838 nan 8.370 nan 0.000 0.451 27 G N 1.449 110.465 108.800 0.360 0.000 2.194 27 G HA2 -0.269 3.691 3.960 0.000 0.000 0.236 27 G HA3 -0.269 3.691 3.960 0.000 0.000 0.236 27 G C 0.395 175.549 174.900 0.424 0.000 0.987 27 G CA 0.356 45.646 45.100 0.317 0.000 0.635 27 G HN 0.757 nan 8.290 nan 0.000 0.520 28 S N 0.280 116.243 115.700 0.438 0.000 2.564 28 S HA 0.676 5.146 4.470 0.000 0.000 0.278 28 S C -0.218 174.573 174.600 0.319 0.000 1.333 28 S CA 0.368 58.779 58.200 0.351 0.000 1.048 28 S CB 1.086 64.411 63.200 0.207 0.000 0.900 28 S HN 1.767 nan 8.310 nan 0.000 0.505 29 Y N 0.586 120.960 120.300 0.124 0.000 2.597 29 Y HA 0.792 5.342 4.550 0.000 0.000 0.340 29 Y C -1.413 174.530 175.900 0.070 0.000 1.097 29 Y CA -1.768 56.385 58.100 0.088 0.000 1.037 29 Y CB 0.809 39.311 38.460 0.070 0.000 1.305 29 Y HN 0.781 nan 8.280 nan 0.000 0.463 30 L N 1.034 122.376 121.223 0.198 0.000 2.491 30 L HA 0.878 5.218 4.340 0.000 0.000 0.254 30 L C -2.207 174.785 176.870 0.203 0.000 1.048 30 L CA -1.251 53.656 54.840 0.111 0.000 0.855 30 L CB 1.939 43.918 42.059 -0.134 0.000 1.466 30 L HN 0.804 nan 8.230 nan 0.000 0.409 31 L N 1.357 122.724 121.223 0.241 0.000 2.381 31 L HA 0.891 5.231 4.340 0.000 0.000 0.274 31 L C -0.435 176.644 176.870 0.349 0.000 0.988 31 L CA -0.056 54.951 54.840 0.279 0.000 0.824 31 L CB 1.394 43.611 42.059 0.262 0.000 1.263 31 L HN 0.995 nan 8.230 nan 0.000 0.410 32 R N 1.309 122.003 120.500 0.324 0.000 2.885 32 R HA 0.707 5.047 4.340 0.000 0.000 0.260 32 R C -1.284 175.263 176.300 0.412 0.000 1.107 32 R CA -1.035 55.251 56.100 0.309 0.000 0.978 32 R CB 0.826 31.211 30.300 0.142 0.000 1.227 32 R HN 0.327 nan 8.270 nan 0.000 0.473 33 D N 0.642 121.234 120.400 0.321 0.000 2.313 33 D HA 0.154 4.794 4.640 0.000 0.000 0.247 33 D C -0.406 175.943 176.300 0.082 0.000 1.094 33 D CA 0.009 54.129 54.000 0.200 0.000 0.925 33 D CB 1.595 42.482 40.800 0.145 0.000 1.188 33 D HN 0.463 nan 8.370 nan 0.000 0.430 34 S N 0.170 115.864 115.700 -0.010 0.000 2.576 34 S HA 0.004 4.474 4.470 0.000 0.000 0.276 34 S C 0.937 175.537 174.600 0.000 0.000 1.339 34 S CA -0.246 57.953 58.200 -0.001 0.000 1.039 34 S CB 0.499 63.679 63.200 -0.032 0.000 0.902 34 S HN 0.320 nan 8.310 nan 0.000 0.516 35 E N 1.492 121.697 120.200 0.008 0.000 2.482 35 E HA -0.015 4.335 4.350 0.000 0.000 0.196 35 E C 0.907 177.507 176.600 -0.000 0.000 1.047 35 E CA 0.733 57.137 56.400 0.007 0.000 0.869 35 E CB 0.140 29.844 29.700 0.007 0.000 0.836 35 E HN 0.739 nan 8.360 nan 0.000 0.520 36 S N -1.704 113.992 115.700 -0.006 0.000 2.760 36 S HA 0.102 4.572 4.470 0.000 0.000 0.263 36 S C -0.064 174.528 174.600 -0.013 0.000 1.007 36 S CA -0.546 57.649 58.200 -0.007 0.000 1.358 36 S CB 0.649 63.847 63.200 -0.004 0.000 1.228 36 S HN -0.060 nan 8.310 nan 0.000 0.684 37 V N 3.430 123.330 119.914 -0.023 0.000 2.376 37 V HA 0.545 4.665 4.120 0.000 0.000 0.287 37 V C -2.777 173.283 176.094 -0.056 0.000 1.015 37 V CA -1.874 60.409 62.300 -0.029 0.000 0.834 37 V CB 1.200 33.011 31.823 -0.021 0.000 1.001 37 V HN 0.127 nan 8.190 nan 0.000 0.428 38 P HA 0.288 nan 4.420 nan 0.000 0.268 38 P C 1.006 178.257 177.300 -0.081 0.000 1.205 38 P CA 1.029 64.094 63.100 -0.058 0.000 0.771 38 P CB 0.808 32.494 31.700 -0.023 0.000 0.858 39 G N 0.873 109.591 108.800 -0.136 0.000 2.162 39 G HA2 -0.194 3.766 3.960 0.000 0.000 0.260 39 G HA3 -0.194 3.766 3.960 0.000 0.000 0.260 39 G C -0.019 174.790 174.900 -0.151 0.000 0.976 39 G CA -0.052 44.986 45.100 -0.103 0.000 0.655 39 G HN 0.525 nan 8.290 nan 0.000 0.533 40 V N 0.387 120.129 119.914 -0.287 0.000 2.555 40 V HA 0.761 4.881 4.120 0.000 0.000 0.302 40 V C -0.250 175.657 176.094 -0.312 0.000 1.038 40 V CA -1.016 61.204 62.300 -0.134 0.000 0.887 40 V CB 1.465 33.272 31.823 -0.027 0.000 0.991 40 V HN 0.251 nan 8.190 nan 0.000 0.434 41 Y N 1.688 122.105 120.300 0.195 0.000 2.598 41 Y HA 0.650 5.200 4.550 0.000 0.000 0.340 41 Y C 0.062 176.054 175.900 0.153 0.000 1.038 41 Y CA -0.933 57.277 58.100 0.183 0.000 1.100 41 Y CB 1.774 40.345 38.460 0.184 0.000 1.281 41 Y HN 0.503 nan 8.280 nan 0.000 0.488 42 C N 2.824 122.305 119.300 0.301 0.000 2.322 42 C HA 0.499 4.959 4.460 0.000 0.000 0.324 42 C C -0.579 174.535 174.990 0.207 0.000 1.249 42 C CA -0.843 58.300 59.018 0.208 0.000 1.453 42 C CB 0.116 27.940 27.740 0.139 0.000 2.145 42 C HN 0.608 nan 8.230 nan 0.000 0.466 43 L N 4.369 125.711 121.223 0.199 0.000 2.260 43 L HA 0.544 4.884 4.340 0.000 0.000 0.289 43 L C -0.379 176.622 176.870 0.218 0.000 1.057 43 L CA 0.270 55.221 54.840 0.185 0.000 0.811 43 L CB -0.009 42.117 42.059 0.113 0.000 1.184 43 L HN 0.796 nan 8.230 nan 0.000 0.429 44 C N 4.905 124.326 119.300 0.201 0.000 2.322 44 C HA 0.781 5.241 4.460 0.000 0.000 0.324 44 C C -0.200 174.936 174.990 0.243 0.000 1.284 44 C CA -0.965 58.169 59.018 0.192 0.000 1.606 44 C CB 0.854 28.667 27.740 0.122 0.000 2.251 44 C HN 0.613 nan 8.230 nan 0.000 0.502 45 V N 4.308 124.390 119.914 0.279 0.000 2.638 45 V HA 0.447 4.567 4.120 0.000 0.000 0.306 45 V C -0.406 175.894 176.094 0.344 0.000 1.052 45 V CA -0.575 61.906 62.300 0.301 0.000 0.885 45 V CB 1.635 33.613 31.823 0.259 0.000 0.999 45 V HN 0.699 nan 8.190 nan 0.000 0.424 46 L N 4.839 126.250 121.223 0.313 0.000 2.290 46 L HA 0.550 4.890 4.340 0.000 0.000 0.284 46 L C -1.054 176.078 176.870 0.437 0.000 1.078 46 L CA 0.178 55.217 54.840 0.331 0.000 0.815 46 L CB 0.434 42.629 42.059 0.227 0.000 1.162 46 L HN 0.729 nan 8.230 nan 0.000 0.435 47 Y N 4.659 125.163 120.300 0.340 0.000 2.307 47 Y HA 0.265 4.815 4.550 0.000 0.000 0.323 47 Y C -0.120 176.021 175.900 0.401 0.000 1.100 47 Y CA -0.732 57.522 58.100 0.257 0.000 1.140 47 Y CB 0.466 38.920 38.460 -0.009 0.000 1.159 47 Y HN 0.840 nan 8.280 nan 0.000 0.436 48 H N 4.065 123.010 119.070 -0.209 0.000 2.626 48 H HA -0.242 4.314 4.556 0.000 0.000 0.317 48 H C 1.261 176.594 175.328 0.008 0.000 1.140 48 H CA 0.948 56.886 56.048 -0.183 0.000 1.134 48 H CB -0.944 28.601 29.762 -0.362 0.000 1.486 48 H HN 1.193 nan 8.280 nan 0.000 0.417 49 G N -1.259 107.595 108.800 0.091 0.000 2.199 49 G HA2 -0.324 3.636 3.960 0.000 0.000 0.254 49 G HA3 -0.324 3.636 3.960 0.000 0.000 0.254 49 G C -0.242 174.511 174.900 -0.246 0.000 0.982 49 G CA 0.506 45.543 45.100 -0.104 0.000 0.632 49 G HN 0.531 nan 8.290 nan 0.000 0.529 50 Y N -0.818 119.556 120.300 0.123 0.000 2.524 50 Y HA 0.725 5.275 4.550 0.000 0.000 0.344 50 Y C 0.176 176.100 175.900 0.040 0.000 1.012 50 Y CA -1.294 56.811 58.100 0.009 0.000 1.068 50 Y CB 1.480 39.855 38.460 -0.142 0.000 1.249 50 Y HN 0.004 nan 8.280 nan 0.000 0.468 51 I N 2.823 123.441 120.570 0.080 0.000 2.306 51 I HA 0.177 4.347 4.170 0.000 0.000 0.288 51 I C -1.078 175.000 176.117 -0.065 0.000 1.036 51 I CA -0.758 60.593 61.300 0.086 0.000 1.221 51 I CB -0.300 37.731 38.000 0.052 0.000 1.385 51 I HN 0.351 nan 8.210 nan 0.000 0.472 52 Y N 4.437 124.791 120.300 0.090 0.000 2.393 52 Y HA 0.344 4.894 4.550 0.000 0.000 0.338 52 Y C 0.841 176.678 175.900 -0.106 0.000 1.029 52 Y CA -0.139 57.934 58.100 -0.046 0.000 1.239 52 Y CB 0.632 39.080 38.460 -0.019 0.000 1.170 52 Y HN 0.427 nan 8.280 nan 0.000 0.515 53 T N 4.566 119.018 114.554 -0.169 0.000 2.770 53 T HA 0.398 4.748 4.350 0.000 0.000 0.283 53 T C -1.073 173.454 174.700 -0.289 0.000 0.988 53 T CA -0.675 61.354 62.100 -0.118 0.000 0.957 53 T CB 0.017 68.847 68.868 -0.064 0.000 0.930 53 T HN 0.266 nan 8.240 nan 0.000 0.443 54 Y N 1.651 121.967 120.300 0.026 0.000 2.352 54 Y HA 0.474 5.024 4.550 0.000 0.000 0.339 54 Y C 0.963 176.885 175.900 0.037 0.000 0.992 54 Y CA -1.159 56.941 58.100 -0.001 0.000 1.100 54 Y CB 1.200 39.609 38.460 -0.085 0.000 1.192 54 Y HN 0.336 nan 8.280 nan 0.000 0.458 55 R N 2.108 122.709 120.500 0.168 0.000 2.308 55 R HA 0.572 4.912 4.340 0.000 0.000 0.305 55 R C -1.209 175.215 176.300 0.207 0.000 1.053 55 R CA -0.530 55.667 56.100 0.162 0.000 0.957 55 R CB 0.949 31.314 30.300 0.109 0.000 1.022 55 R HN 0.400 nan 8.270 nan 0.000 0.461 56 V N 2.336 122.410 119.914 0.267 0.000 2.604 56 V HA 0.508 4.628 4.120 0.000 0.000 0.305 56 V C -0.420 175.952 176.094 0.464 0.000 1.043 56 V CA -0.528 61.979 62.300 0.344 0.000 0.888 56 V CB 1.932 33.953 31.823 0.329 0.000 0.995 56 V HN 1.034 nan 8.190 nan 0.000 0.429 57 S N 3.283 119.246 115.700 0.438 0.000 2.588 57 S HA 0.636 5.106 4.470 0.000 0.000 0.269 57 S C -1.302 173.361 174.600 0.105 0.000 1.157 57 S CA -1.056 57.342 58.200 0.330 0.000 0.824 57 S CB 1.942 65.251 63.200 0.182 0.000 1.126 57 S HN 0.584 nan 8.310 nan 0.000 0.464 58 Q N 0.637 120.307 119.800 -0.216 0.000 2.212 58 Q HA 0.632 4.972 4.340 0.000 0.000 0.238 58 Q C 0.143 176.035 176.000 -0.180 0.000 0.955 58 Q CA -0.700 54.839 55.803 -0.441 0.000 0.906 58 Q CB 1.597 29.880 28.738 -0.758 0.000 1.215 58 Q HN 0.885 nan 8.270 nan 0.000 0.478 59 T N -2.937 111.517 114.554 -0.166 0.000 2.889 59 T HA 0.124 4.475 4.350 0.000 0.000 0.278 59 T C 1.154 175.776 174.700 -0.130 0.000 0.995 59 T CA -0.681 61.356 62.100 -0.104 0.000 0.966 59 T CB 0.717 69.518 68.868 -0.111 0.000 1.237 59 T HN 0.691 nan 8.240 nan 0.000 0.591 60 E N 0.760 120.899 120.200 -0.103 0.000 2.077 60 E HA -0.186 4.164 4.350 0.000 0.000 0.193 60 E C 1.788 178.328 176.600 -0.100 0.000 0.989 60 E CA 2.076 58.422 56.400 -0.090 0.000 0.800 60 E CB -1.688 27.970 29.700 -0.071 0.000 0.746 60 E HN 0.845 nan 8.360 nan 0.000 0.452 61 T N -2.285 112.199 114.554 -0.116 0.000 3.163 61 T HA 0.267 4.617 4.350 0.000 0.000 0.260 61 T C 1.434 176.066 174.700 -0.113 0.000 1.156 61 T CA 0.678 62.713 62.100 -0.108 0.000 1.072 61 T CB -0.444 68.350 68.868 -0.123 0.000 0.937 61 T HN 0.486 nan 8.240 nan 0.000 0.528 62 G N 1.547 110.252 108.800 -0.157 0.000 2.147 62 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 62 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 62 G C 0.101 174.853 174.900 -0.247 0.000 1.005 62 G CA 0.132 45.106 45.100 -0.211 0.000 0.713 62 G HN 1.240 nan 8.290 nan 0.000 0.515 63 S N -0.846 114.735 115.700 -0.198 0.000 2.541 63 S HA 0.726 5.196 4.470 0.000 0.000 0.283 63 S C -0.100 174.475 174.600 -0.041 0.000 1.196 63 S CA -0.882 57.291 58.200 -0.045 0.000 1.062 63 S CB 1.447 64.648 63.200 0.002 0.000 1.009 63 S HN 0.424 nan 8.310 nan 0.000 0.502 64 W N 1.434 122.874 121.300 0.233 0.000 2.375 64 W HA 0.674 5.334 4.660 0.000 0.000 0.336 64 W C 0.732 177.450 176.519 0.332 0.000 1.160 64 W CA -0.222 57.273 57.345 0.251 0.000 1.266 64 W CB 1.376 30.949 29.460 0.189 0.000 1.195 64 W HN 0.756 nan 8.180 nan 0.000 0.599 65 S N 0.930 116.932 115.700 0.503 0.000 2.535 65 S HA 0.746 5.217 4.470 0.000 0.000 0.272 65 S C -1.195 173.570 174.600 0.275 0.000 1.149 65 S CA -0.692 57.690 58.200 0.304 0.000 0.888 65 S CB 0.646 63.895 63.200 0.082 0.000 1.110 65 S HN 0.683 nan 8.310 nan 0.000 0.463 66 A N 2.551 125.510 122.820 0.233 0.000 2.306 66 A HA 0.638 4.958 4.320 0.000 0.000 0.314 66 A C 0.014 177.675 177.584 0.129 0.000 1.164 66 A CA -0.526 51.615 52.037 0.174 0.000 0.822 66 A CB 0.446 19.499 19.000 0.089 0.000 1.130 66 A HN 0.880 nan 8.150 nan 0.000 0.496 67 E N 0.968 121.252 120.200 0.139 0.000 2.480 67 E HA 0.157 4.507 4.350 0.000 0.000 0.258 67 E C -0.432 176.230 176.600 0.104 0.000 0.984 67 E CA 0.581 57.048 56.400 0.112 0.000 0.930 67 E CB 0.330 30.095 29.700 0.110 0.000 0.936 67 E HN 0.600 nan 8.360 nan 0.000 0.466 68 T N 2.586 117.181 114.554 0.069 0.000 2.888 68 T HA 0.506 4.857 4.350 0.000 0.000 0.284 68 T C -0.345 174.386 174.700 0.051 0.000 1.017 68 T CA -0.645 61.492 62.100 0.061 0.000 1.022 68 T CB 1.659 70.549 68.868 0.037 0.000 1.013 68 T HN 0.582 nan 8.240 nan 0.000 0.465 69 A N 4.138 126.990 122.820 0.053 0.000 2.445 69 A HA 0.488 4.808 4.320 0.000 0.000 0.242 69 A C -1.985 175.617 177.584 0.031 0.000 1.075 69 A CA -1.213 50.849 52.037 0.041 0.000 0.777 69 A CB -0.529 18.496 19.000 0.043 0.000 1.013 69 A HN 0.602 nan 8.150 nan 0.000 0.493 70 P HA 0.134 nan 4.420 nan 0.000 0.262 70 P C 0.857 178.170 177.300 0.021 0.000 1.182 70 P CA 1.500 64.610 63.100 0.017 0.000 0.761 70 P CB 0.691 32.399 31.700 0.014 0.000 0.795 71 G N 1.501 110.312 108.800 0.018 0.000 2.217 71 G HA2 -0.195 3.765 3.960 0.000 0.000 0.246 71 G HA3 -0.195 3.765 3.960 0.000 0.000 0.246 71 G C -0.099 174.832 174.900 0.051 0.000 0.990 71 G CA -0.006 45.112 45.100 0.030 0.000 0.627 71 G HN 0.570 nan 8.290 nan 0.000 0.522 72 V N 1.307 121.249 119.914 0.047 0.000 2.472 72 V HA 0.544 4.664 4.120 0.000 0.000 0.290 72 V C 0.635 176.773 176.094 0.074 0.000 1.037 72 V CA -1.016 61.329 62.300 0.075 0.000 0.908 72 V CB 1.428 33.289 31.823 0.062 0.000 0.985 72 V HN 0.348 nan 8.190 nan 0.000 0.454 73 H N 3.196 122.268 119.070 0.004 0.000 2.929 73 H HA 0.184 4.741 4.556 0.000 0.000 0.317 73 H C 0.467 175.773 175.328 -0.036 0.000 1.031 73 H CA 0.642 56.687 56.048 -0.006 0.000 1.466 73 H CB 0.286 30.044 29.762 -0.006 0.000 1.482 73 H HN 0.533 nan 8.280 nan 0.000 0.561 74 K N 3.348 123.712 120.400 -0.060 0.000 2.258 74 K HA 0.256 4.576 4.320 0.000 0.000 0.264 74 K C 0.003 176.427 176.600 -0.293 0.000 1.007 74 K CA -0.144 56.028 56.287 -0.192 0.000 0.941 74 K CB 0.668 32.975 32.500 -0.323 0.000 0.966 74 K HN 0.569 nan 8.250 nan 0.000 0.480 75 R N 2.041 122.306 120.500 -0.392 0.000 2.534 75 R HA 0.293 4.634 4.340 0.000 0.000 0.301 75 R C -1.227 174.659 176.300 -0.691 0.000 0.961 75 R CA -0.751 55.092 56.100 -0.427 0.000 0.871 75 R CB 1.143 31.320 30.300 -0.205 0.000 1.170 75 R HN 0.473 nan 8.270 nan 0.000 0.446 76 Y N 1.685 121.738 120.300 -0.411 0.000 2.528 76 Y HA 0.550 5.100 4.550 0.000 0.000 0.335 76 Y C -0.308 175.165 175.900 -0.711 0.000 1.093 76 Y CA -0.669 57.240 58.100 -0.319 0.000 1.134 76 Y CB 1.372 39.752 38.460 -0.134 0.000 1.253 76 Y HN 0.366 nan 8.280 nan 0.000 0.478 77 F N -0.059 120.060 119.950 0.280 0.000 2.581 77 F HA 0.483 5.010 4.527 0.000 0.000 0.311 77 F C 0.762 176.728 175.800 0.277 0.000 1.113 77 F CA -1.209 56.913 58.000 0.204 0.000 0.935 77 F CB 1.965 41.046 39.000 0.134 0.000 1.232 77 F HN 0.380 nan 8.300 nan 0.000 0.445 78 R N 0.401 121.106 120.500 0.342 0.000 2.075 78 R HA 0.050 4.390 4.340 0.000 0.000 0.232 78 R C 0.029 176.568 176.300 0.399 0.000 1.126 78 R CA 0.858 57.136 56.100 0.297 0.000 0.963 78 R CB 0.077 30.479 30.300 0.169 0.000 0.858 78 R HN 0.288 nan 8.270 nan 0.000 0.435 79 K N 0.952 121.518 120.400 0.276 0.000 2.244 79 K HA 0.165 4.485 4.320 0.000 0.000 0.260 79 K C 0.801 177.359 176.600 -0.071 0.000 0.951 79 K CA -0.258 56.096 56.287 0.112 0.000 0.826 79 K CB 2.123 34.650 32.500 0.045 0.000 1.108 79 K HN -0.022 nan 8.250 nan 0.000 0.433 80 I N 2.847 123.149 120.570 -0.447 0.000 2.423 80 I HA -0.326 3.845 4.170 0.000 0.000 0.254 80 I C 2.125 178.018 176.117 -0.373 0.000 1.151 80 I CA 1.609 62.519 61.300 -0.651 0.000 1.421 80 I CB 0.205 37.529 38.000 -1.126 0.000 1.079 80 I HN 0.591 nan 8.210 nan 0.000 0.431 81 K N -0.205 120.040 120.400 -0.258 0.000 2.283 81 K HA -0.147 4.173 4.320 0.000 0.000 0.202 81 K C 1.439 177.932 176.600 -0.177 0.000 1.048 81 K CA 1.421 57.602 56.287 -0.176 0.000 0.948 81 K CB -0.342 32.092 32.500 -0.111 0.000 0.742 81 K HN 0.335 nan 8.250 nan 0.000 0.458 82 N N 0.842 119.436 118.700 -0.177 0.000 2.424 82 N HA -0.023 4.717 4.740 0.000 0.000 0.178 82 N C 1.659 176.829 175.510 -0.568 0.000 1.060 82 N CA 0.465 53.402 53.050 -0.189 0.000 0.901 82 N CB 0.175 38.679 38.487 0.028 0.000 0.979 82 N HN 0.268 nan 8.380 nan 0.000 0.451 83 L N 0.608 121.384 121.223 -0.745 0.000 2.131 83 L HA 0.081 4.421 4.340 0.000 0.000 0.206 83 L C 1.986 178.494 176.870 -0.603 0.000 1.087 83 L CA 0.747 54.848 54.840 -1.232 0.000 0.767 83 L CB -0.040 41.629 42.059 -0.649 0.000 0.917 83 L HN -0.036 nan 8.230 nan 0.000 0.441 84 I N -0.793 119.566 120.570 -0.353 0.000 2.202 84 I HA -0.278 3.892 4.170 0.000 0.000 0.242 84 I C 2.533 178.508 176.117 -0.237 0.000 1.091 84 I CA 1.270 62.434 61.300 -0.226 0.000 1.368 84 I CB -0.288 37.620 38.000 -0.153 0.000 1.058 84 I HN 0.213 nan 8.210 nan 0.000 0.410 85 S N 0.806 116.365 115.700 -0.236 0.000 2.359 85 S HA -0.236 4.234 4.470 0.000 0.000 0.224 85 S C 2.251 176.703 174.600 -0.246 0.000 1.035 85 S CA 1.506 59.592 58.200 -0.190 0.000 1.018 85 S CB -0.444 62.669 63.200 -0.146 0.000 0.876 85 S HN 0.560 nan 8.310 nan 0.000 0.448 86 A N 0.287 122.873 122.820 -0.389 0.000 1.986 86 A HA -0.062 4.258 4.320 0.000 0.000 0.220 86 A C 1.618 178.871 177.584 -0.552 0.000 1.171 86 A CA 1.341 53.087 52.037 -0.485 0.000 0.640 86 A CB -0.734 17.852 19.000 -0.690 0.000 0.811 86 A HN 0.567 nan 8.150 nan 0.000 0.451 87 F N -0.596 119.187 119.950 -0.278 0.000 2.732 87 F HA 0.092 4.619 4.527 0.000 0.000 0.303 87 F C 2.176 177.808 175.800 -0.280 0.000 1.110 87 F CA 0.136 57.966 58.000 -0.284 0.000 1.355 87 F CB 0.229 39.014 39.000 -0.358 0.000 1.081 87 F HN 0.277 nan 8.300 nan 0.000 0.565 88 Q N 0.174 119.901 119.800 -0.122 0.000 2.398 88 Q HA 0.029 4.369 4.340 0.000 0.000 0.204 88 Q C 0.413 176.356 176.000 -0.096 0.000 0.932 88 Q CA 0.485 56.213 55.803 -0.125 0.000 0.916 88 Q CB 0.260 28.931 28.738 -0.111 0.000 1.024 88 Q HN 0.319 nan 8.270 nan 0.000 0.504 89 K N 1.962 122.305 120.400 -0.095 0.000 2.154 89 K HA 0.229 4.550 4.320 0.000 0.000 0.264 89 K C -2.306 174.257 176.600 -0.060 0.000 1.008 89 K CA -1.760 54.480 56.287 -0.078 0.000 0.937 89 K CB 0.412 32.857 32.500 -0.090 0.000 1.002 89 K HN -0.073 nan 8.250 nan 0.000 0.469 90 P HA -0.030 nan 4.420 nan 0.000 0.274 90 P C -0.517 176.760 177.300 -0.039 0.000 1.246 90 P CA 0.015 63.088 63.100 -0.046 0.000 0.795 90 P CB 0.373 32.050 31.700 -0.038 0.000 1.006 91 D N -0.043 120.333 120.400 -0.039 0.000 2.692 91 D HA -0.147 4.493 4.640 0.000 0.000 0.233 91 D C 0.348 176.640 176.300 -0.013 0.000 1.172 91 D CA 0.819 54.800 54.000 -0.030 0.000 0.636 91 D CB -0.722 40.063 40.800 -0.025 0.000 1.028 91 D HN 0.233 nan 8.370 nan 0.000 0.419 92 Q N -0.729 119.077 119.800 0.011 0.000 2.247 92 Q HA 0.374 4.715 4.340 0.000 0.000 0.204 92 Q C 1.823 177.908 176.000 0.141 0.000 0.872 92 Q CA 0.751 56.596 55.803 0.070 0.000 0.951 92 Q CB 0.712 29.509 28.738 0.097 0.000 1.099 92 Q HN 0.573 nan 8.270 nan 0.000 0.501 93 G N 1.350 110.174 108.800 0.041 0.000 2.179 93 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 93 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 93 G C 0.310 175.160 174.900 -0.083 0.000 0.990 93 G CA 0.260 45.367 45.100 0.011 0.000 0.646 93 G HN 0.398 nan 8.290 nan 0.000 0.517 94 I N -1.282 119.182 120.570 -0.177 0.000 2.822 94 I HA 0.734 4.904 4.170 0.000 0.000 0.312 94 I C 2.063 178.035 176.117 -0.243 0.000 1.011 94 I CA -0.799 60.326 61.300 -0.292 0.000 1.105 94 I CB 1.379 38.983 38.000 -0.659 0.000 1.291 94 I HN 0.290 nan 8.210 nan 0.000 0.474 95 V N 1.561 121.313 119.914 -0.270 0.000 2.380 95 V HA -0.032 4.088 4.120 0.000 0.000 0.251 95 V C 0.843 176.495 176.094 -0.736 0.000 1.063 95 V CA 1.458 63.413 62.300 -0.573 0.000 1.055 95 V CB -0.663 30.609 31.823 -0.919 0.000 0.657 95 V HN 0.769 nan 8.190 nan 0.000 0.455 96 I N -0.795 119.461 120.570 -0.524 0.000 2.785 96 I HA 0.490 4.661 4.170 0.000 0.000 0.293 96 I C -2.970 173.019 176.117 -0.213 0.000 1.446 96 I CA -2.319 58.749 61.300 -0.387 0.000 1.028 96 I CB 2.508 40.264 38.000 -0.407 0.000 1.349 96 I HN 0.006 nan 8.210 nan 0.000 0.438 97 P HA 0.152 nan 4.420 nan 0.000 0.265 97 P C -0.808 176.417 177.300 -0.125 0.000 1.193 97 P CA 0.008 63.034 63.100 -0.122 0.000 0.765 97 P CB 0.334 31.978 31.700 -0.093 0.000 0.823 98 L N 3.689 124.787 121.223 -0.209 0.000 2.584 98 L HA -0.059 4.281 4.340 0.000 0.000 0.272 98 L C 1.378 178.201 176.870 -0.079 0.000 1.195 98 L CA 0.816 55.462 54.840 -0.322 0.000 0.920 98 L CB -0.280 41.208 42.059 -0.953 0.000 1.173 98 L HN 0.558 nan 8.230 nan 0.000 0.489 99 Q N 2.365 122.213 119.800 0.080 0.000 2.527 99 Q HA 0.138 4.478 4.340 0.000 0.000 0.252 99 Q C -0.699 175.080 176.000 -0.368 0.000 0.827 99 Q CA 0.192 55.852 55.803 -0.239 0.000 0.979 99 Q CB 0.709 29.079 28.738 -0.612 0.000 1.248 99 Q HN 0.545 nan 8.270 nan 0.000 0.578 100 Y N 3.036 123.457 120.300 0.201 0.000 2.587 100 Y HA 0.341 4.891 4.550 0.000 0.000 0.328 100 Y C -2.286 173.462 175.900 -0.254 0.000 0.980 100 Y CA -2.826 55.285 58.100 0.018 0.000 1.272 100 Y CB 0.929 39.404 38.460 0.025 0.000 1.094 100 Y HN 0.003 nan 8.280 nan 0.000 0.503 101 P HA 0.025 nan 4.420 nan 0.000 0.271 101 P C -0.351 176.774 177.300 -0.292 0.000 1.233 101 P CA 0.065 62.746 63.100 -0.698 0.000 0.764 101 P CB 1.747 33.213 31.700 -0.389 0.000 0.825 102 V N 4.989 124.744 119.914 -0.264 0.000 2.284 102 V HA 0.119 4.239 4.120 0.000 0.000 0.260 102 V C 0.942 177.087 176.094 0.085 0.000 1.084 102 V CA -0.231 62.035 62.300 -0.056 0.000 0.894 102 V CB -0.514 31.281 31.823 -0.047 0.000 1.119 102 V HN 0.519 nan 8.190 nan 0.000 0.484 103 E N 3.102 123.325 120.200 0.039 0.000 2.390 103 E HA 0.208 4.558 4.350 0.000 0.000 0.261 103 E C 0.296 176.872 176.600 -0.040 0.000 1.076 103 E CA -0.220 56.191 56.400 0.019 0.000 0.905 103 E CB 1.154 30.838 29.700 -0.027 0.000 0.984 103 E HN 0.525 nan 8.360 nan 0.000 0.427 104 K N 0.000 120.209 120.400 -0.318 0.000 2.780 104 K HA 0.000 4.320 4.320 0.000 0.000 0.191 104 K CA 0.000 55.967 56.287 -0.534 0.000 0.838 104 K CB 0.000 32.067 32.500 -0.721 0.000 1.064 104 K HN 0.000 nan 8.250 nan 0.000 0.543