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 3fmb_1_A DATA FIRST_RESID -3 DATA SEQUENCE YFQGXVKHIV LFKLRDDVPV EEKLVVXNSF KEAIEALPAK ISVIRKIEVG DATA SEQUENCE LNXNPGETWN IALYSEFDNL DDVKFYATHP EHVAAGKILA ETKESRACVD DATA SEQUENCE YEF 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 -3 Y HA 0.000 nan 4.550 nan 0.000 0.201 -3 Y C 0.000 175.985 175.900 0.142 0.000 1.272 -3 Y CA 0.000 58.163 58.100 0.105 0.000 1.940 -3 Y CB 0.000 38.499 38.460 0.065 0.000 1.050 -2 F N 3.621 123.578 119.950 0.013 0.000 2.467 -2 F HA 0.445 4.971 4.527 -0.001 0.000 0.362 -2 F C 1.229 176.984 175.800 -0.076 0.000 1.090 -2 F CA -0.238 57.757 58.000 -0.008 0.000 1.202 -2 F CB 1.595 40.592 39.000 -0.004 0.000 1.113 -2 F HN 0.639 nan 8.300 nan 0.000 0.541 -1 Q N 4.727 124.057 119.800 -0.782 0.000 2.398 -1 Q HA 0.216 4.553 4.340 -0.005 0.000 0.204 -1 Q C 1.273 176.789 176.000 -0.807 0.000 0.932 -1 Q CA 0.672 56.048 55.803 -0.711 0.000 0.916 -1 Q CB -0.332 27.895 28.738 -0.852 0.000 1.024 -1 Q HN 1.019 nan 8.270 nan 0.000 0.504 3 K N 2.572 122.895 120.400 -0.129 0.000 2.211 3 K HA 0.570 4.887 4.320 -0.005 0.000 0.275 3 K C -0.856 175.581 176.600 -0.271 0.000 1.024 3 K CA -0.749 55.248 56.287 -0.484 0.000 0.887 3 K CB 1.408 33.235 32.500 -1.122 0.000 1.084 3 K HN 0.798 nan 8.250 nan 0.000 0.463 4 H N 3.894 122.833 119.070 -0.218 0.000 2.638 4 H HA 0.354 4.906 4.556 -0.007 0.000 0.303 4 H C -1.084 174.198 175.328 -0.077 0.000 1.034 4 H CA -0.516 55.493 56.048 -0.065 0.000 1.225 4 H CB 0.177 29.977 29.762 0.064 0.000 1.394 4 H HN 0.460 nan 8.280 nan 0.000 0.477 5 I N 6.300 126.695 120.570 -0.292 0.000 2.406 5 I HA 0.354 4.520 4.170 -0.005 0.000 0.290 5 I C -0.812 175.148 176.117 -0.261 0.000 0.999 5 I CA -1.138 60.049 61.300 -0.189 0.000 1.124 5 I CB 1.885 39.906 38.000 0.034 0.000 1.289 5 I HN 0.325 nan 8.210 nan 0.000 0.441 6 V N 7.056 126.840 119.914 -0.217 0.000 2.638 6 V HA 0.499 4.615 4.120 -0.005 0.000 0.306 6 V C -0.277 175.697 176.094 -0.201 0.000 1.052 6 V CA -0.565 61.578 62.300 -0.262 0.000 0.885 6 V CB 2.284 33.951 31.823 -0.260 0.000 0.999 6 V HN 0.496 nan 8.190 nan 0.000 0.424 7 L N 4.344 125.400 121.223 -0.278 0.000 2.334 7 L HA 0.697 5.034 4.340 -0.005 0.000 0.276 7 L C -1.177 175.643 176.870 -0.085 0.000 1.014 7 L CA -0.329 54.462 54.840 -0.081 0.000 0.815 7 L CB 1.924 43.916 42.059 -0.113 0.000 1.268 7 L HN 0.470 nan 8.230 nan 0.000 0.428 8 F N 1.348 121.529 119.950 0.386 0.000 2.532 8 F HA 0.538 5.060 4.527 -0.007 0.000 0.321 8 F C 0.027 175.893 175.800 0.110 0.000 1.089 8 F CA -0.738 57.407 58.000 0.243 0.000 0.926 8 F CB 2.022 41.016 39.000 -0.009 0.000 1.168 8 F HN 0.263 nan 8.300 nan 0.000 0.459 9 K N 3.547 123.872 120.400 -0.125 0.000 2.345 9 K HA 0.648 4.965 4.320 -0.005 0.000 0.255 9 K C -1.473 174.974 176.600 -0.254 0.000 0.934 9 K CA -0.482 55.528 56.287 -0.462 0.000 0.801 9 K CB 1.270 32.975 32.500 -1.325 0.000 1.137 9 K HN 0.667 nan 8.250 nan 0.000 0.424 10 L N 3.392 124.507 121.223 -0.180 0.000 2.399 10 L HA 0.469 4.806 4.340 -0.005 0.000 0.265 10 L C 0.702 177.487 176.870 -0.141 0.000 1.089 10 L CA -1.063 53.697 54.840 -0.134 0.000 0.802 10 L CB 1.082 43.081 42.059 -0.100 0.000 1.180 10 L HN 0.599 nan 8.230 nan 0.000 0.454 11 R N 1.038 121.472 120.500 -0.109 0.000 2.583 11 R HA -0.090 4.247 4.340 -0.005 0.000 0.274 11 R C 0.401 176.651 176.300 -0.082 0.000 0.998 11 R CA -0.261 55.782 56.100 -0.093 0.000 1.081 11 R CB 0.439 30.698 30.300 -0.068 0.000 0.940 11 R HN 0.579 nan 8.270 nan 0.000 0.413 12 D N 1.965 122.318 120.400 -0.080 0.000 2.149 12 D HA -0.181 4.456 4.640 -0.005 0.000 0.198 12 D C 1.180 177.453 176.300 -0.045 0.000 0.990 12 D CA 1.647 55.609 54.000 -0.063 0.000 0.839 12 D CB -0.041 40.726 40.800 -0.055 0.000 0.948 12 D HN 0.625 nan 8.370 nan 0.000 0.460 13 D N 0.017 120.392 120.400 -0.041 0.000 2.349 13 D HA -0.057 4.580 4.640 -0.005 0.000 0.224 13 D C 0.443 176.725 176.300 -0.030 0.000 1.029 13 D CA -0.099 53.882 54.000 -0.031 0.000 0.879 13 D CB -0.307 40.477 40.800 -0.028 0.000 0.906 13 D HN -0.061 nan 8.370 nan 0.000 0.528 14 V N 2.013 121.905 119.914 -0.036 0.000 2.529 14 V HA 0.119 4.235 4.120 -0.005 0.000 0.292 14 V C -1.897 174.181 176.094 -0.026 0.000 1.028 14 V CA -1.111 61.169 62.300 -0.033 0.000 1.074 14 V CB 0.490 32.288 31.823 -0.041 0.000 0.958 14 V HN 0.058 nan 8.190 nan 0.000 0.481 15 P HA 0.002 nan 4.420 nan 0.000 0.265 15 P C 1.019 178.310 177.300 -0.015 0.000 1.187 15 P CA 0.044 63.135 63.100 -0.016 0.000 0.766 15 P CB 0.465 32.158 31.700 -0.013 0.000 0.820 16 V N 1.316 121.223 119.914 -0.011 0.000 2.568 16 V HA -0.275 3.842 4.120 -0.005 0.000 0.253 16 V C 1.515 177.606 176.094 -0.005 0.000 1.072 16 V CA 1.790 64.085 62.300 -0.008 0.000 1.084 16 V CB -1.508 30.312 31.823 -0.004 0.000 0.676 16 V HN 0.359 nan 8.190 nan 0.000 0.469 17 E N 1.138 121.335 120.200 -0.004 0.000 2.077 17 E HA -0.198 4.149 4.350 -0.005 0.000 0.193 17 E C 2.198 178.795 176.600 -0.004 0.000 0.989 17 E CA 1.656 58.054 56.400 -0.002 0.000 0.800 17 E CB -0.399 29.299 29.700 -0.002 0.000 0.746 17 E HN 0.848 nan 8.360 nan 0.000 0.452 18 E N 1.273 121.468 120.200 -0.009 0.000 2.051 18 E HA -0.220 4.127 4.350 -0.005 0.000 0.192 18 E C 1.734 178.325 176.600 -0.015 0.000 0.991 18 E CA 1.153 57.545 56.400 -0.012 0.000 0.799 18 E CB 0.082 29.771 29.700 -0.018 0.000 0.748 18 E HN 0.107 nan 8.360 nan 0.000 0.449 19 K N 0.188 120.578 120.400 -0.017 0.000 2.044 19 K HA -0.205 4.112 4.320 -0.005 0.000 0.210 19 K C 2.277 178.873 176.600 -0.006 0.000 1.049 19 K CA 1.334 57.609 56.287 -0.020 0.000 0.927 19 K CB -0.288 32.200 32.500 -0.019 0.000 0.713 19 K HN 0.156 nan 8.250 nan 0.000 0.443 20 L N 1.054 122.279 121.223 0.003 0.000 2.046 20 L HA -0.158 4.179 4.340 -0.005 0.000 0.208 20 L C 2.068 178.949 176.870 0.018 0.000 1.077 20 L CA 1.431 56.280 54.840 0.014 0.000 0.747 20 L CB -0.335 41.732 42.059 0.013 0.000 0.896 20 L HN -0.087 nan 8.230 nan 0.000 0.432 21 V N -1.011 118.909 119.914 0.011 0.000 2.287 21 V HA -0.223 3.893 4.120 -0.005 0.000 0.248 21 V C 1.767 177.873 176.094 0.020 0.000 1.053 21 V CA 1.040 63.348 62.300 0.013 0.000 1.027 21 V CB -0.556 31.270 31.823 0.006 0.000 0.646 21 V HN 0.181 nan 8.190 nan 0.000 0.447 25 S N 1.079 116.823 115.700 0.073 0.000 2.368 25 S HA -0.038 4.429 4.470 -0.005 0.000 0.225 25 S C 1.626 176.278 174.600 0.088 0.000 1.030 25 S CA 1.135 59.373 58.200 0.063 0.000 0.999 25 S CB -0.260 62.971 63.200 0.052 0.000 0.844 25 S HN 0.353 nan 8.310 nan 0.000 0.459 26 F N 2.611 122.546 119.950 -0.025 0.000 2.102 26 F HA -0.106 4.419 4.527 -0.003 0.000 0.298 26 F C 2.248 178.054 175.800 0.010 0.000 1.105 26 F CA 1.827 59.807 58.000 -0.032 0.000 1.239 26 F CB -0.431 38.525 39.000 -0.074 0.000 0.991 26 F HN 0.046 nan 8.300 nan 0.000 0.474 27 K N 0.388 120.817 120.400 0.049 0.000 2.032 27 K HA -0.242 4.075 4.320 -0.005 0.000 0.209 27 K C 2.011 178.561 176.600 -0.083 0.000 1.048 27 K CA 2.173 58.442 56.287 -0.030 0.000 0.927 27 K CB -0.366 32.175 32.500 0.070 0.000 0.712 27 K HN 0.411 nan 8.250 nan 0.000 0.441 28 E N -0.096 120.081 120.200 -0.038 0.000 2.085 28 E HA -0.212 4.135 4.350 -0.005 0.000 0.194 28 E C 2.035 178.596 176.600 -0.064 0.000 0.994 28 E CA 1.172 57.551 56.400 -0.035 0.000 0.801 28 E CB -0.166 29.528 29.700 -0.010 0.000 0.743 28 E HN 0.491 nan 8.360 nan 0.000 0.453 29 A N 1.391 124.152 122.820 -0.098 0.000 1.898 29 A HA -0.157 4.160 4.320 -0.005 0.000 0.216 29 A C 2.158 179.663 177.584 -0.132 0.000 1.181 29 A CA 0.965 52.941 52.037 -0.102 0.000 0.620 29 A CB -0.363 18.579 19.000 -0.096 0.000 0.819 29 A HN 0.105 nan 8.150 nan 0.000 0.442 30 I N 0.268 120.679 120.570 -0.264 0.000 2.226 30 I HA -0.199 3.968 4.170 -0.005 0.000 0.245 30 I C 2.174 178.256 176.117 -0.058 0.000 1.100 30 I CA 1.502 62.692 61.300 -0.184 0.000 1.374 30 I CB -1.528 36.257 38.000 -0.358 0.000 1.057 30 I HN 0.473 nan 8.210 nan 0.000 0.413 31 E N 0.664 120.822 120.200 -0.070 0.000 2.347 31 E HA -0.063 4.284 4.350 -0.005 0.000 0.196 31 E C 2.025 178.615 176.600 -0.017 0.000 1.008 31 E CA 0.823 57.205 56.400 -0.029 0.000 0.852 31 E CB 0.009 29.695 29.700 -0.024 0.000 0.783 31 E HN 0.435 nan 8.360 nan 0.000 0.505 32 A N 0.582 123.391 122.820 -0.018 0.000 2.208 32 A HA 0.032 4.349 4.320 -0.005 0.000 0.209 32 A C 1.945 179.532 177.584 0.005 0.000 1.161 32 A CA 0.193 52.226 52.037 -0.006 0.000 0.782 32 A CB -0.175 18.820 19.000 -0.008 0.000 0.816 32 A HN 0.125 nan 8.150 nan 0.000 0.477 33 L N -0.494 120.739 121.223 0.017 0.000 2.156 33 L HA -0.056 4.281 4.340 -0.005 0.000 0.208 33 L C -0.671 176.211 176.870 0.020 0.000 1.095 33 L CA 0.842 55.702 54.840 0.034 0.000 0.770 33 L CB -1.317 40.809 42.059 0.112 0.000 0.914 33 L HN 0.188 nan 8.230 nan 0.000 0.439 34 P HA -0.204 nan 4.420 nan 0.000 0.217 34 P C 1.398 178.698 177.300 -0.001 0.000 1.148 34 P CA 1.719 64.815 63.100 -0.006 0.000 0.828 34 P CB 0.006 31.689 31.700 -0.029 0.000 0.783 35 A N -0.808 122.014 122.820 0.003 0.000 2.067 35 A HA -0.141 4.175 4.320 -0.005 0.000 0.219 35 A C 1.754 179.351 177.584 0.021 0.000 1.158 35 A CA 1.600 53.643 52.037 0.010 0.000 0.661 35 A CB -0.675 18.332 19.000 0.010 0.000 0.801 35 A HN 0.180 nan 8.150 nan 0.000 0.452 36 K N -1.065 119.344 120.400 0.014 0.000 2.373 36 K HA 0.422 4.739 4.320 -0.005 0.000 0.200 36 K C -0.388 176.192 176.600 -0.033 0.000 1.054 36 K CA 0.310 56.611 56.287 0.023 0.000 1.065 36 K CB 0.881 33.401 32.500 0.033 0.000 0.886 36 K HN 0.394 nan 8.250 nan 0.000 0.546 37 I N 1.461 122.008 120.570 -0.038 0.000 2.521 37 I HA 0.074 4.241 4.170 -0.005 0.000 0.277 37 I C 0.749 176.917 176.117 0.084 0.000 1.054 37 I CA -0.383 60.923 61.300 0.009 0.000 1.117 37 I CB 1.867 39.851 38.000 -0.026 0.000 1.217 37 I HN 0.020 nan 8.210 nan 0.000 0.469 38 S N 3.928 119.683 115.700 0.091 0.000 2.423 38 S HA -0.125 4.341 4.470 -0.005 0.000 0.231 38 S C 1.754 176.362 174.600 0.013 0.000 1.014 38 S CA 1.080 59.300 58.200 0.034 0.000 0.965 38 S CB -0.357 62.854 63.200 0.019 0.000 0.785 38 S HN 0.632 nan 8.310 nan 0.000 0.495 39 V N -0.296 119.647 119.914 0.047 0.000 3.078 39 V HA 0.285 4.402 4.120 -0.005 0.000 0.265 39 V C 0.978 177.125 176.094 0.088 0.000 1.122 39 V CA 0.227 62.564 62.300 0.061 0.000 1.141 39 V CB -1.288 30.571 31.823 0.061 0.000 0.735 39 V HN 0.507 nan 8.190 nan 0.000 0.498 40 I N 1.867 122.446 120.570 0.014 0.000 2.581 40 I HA 0.190 4.356 4.170 -0.005 0.000 0.285 40 I C 1.578 177.498 176.117 -0.327 0.000 1.129 40 I CA -0.098 61.004 61.300 -0.330 0.000 1.397 40 I CB 0.622 38.484 38.000 -0.229 0.000 1.399 40 I HN 0.162 nan 8.210 nan 0.000 0.537 41 R N 4.701 124.917 120.500 -0.474 0.000 2.156 41 R HA 0.209 4.546 4.340 -0.005 0.000 0.207 41 R C 0.417 176.569 176.300 -0.247 0.000 1.040 41 R CA 0.526 56.459 56.100 -0.277 0.000 1.013 41 R CB 0.011 30.177 30.300 -0.223 0.000 0.931 41 R HN 0.537 nan 8.270 nan 0.000 0.465 42 K N 0.009 120.197 120.400 -0.353 0.000 2.557 42 K HA 0.439 4.756 4.320 -0.005 0.000 0.261 42 K C -1.897 174.518 176.600 -0.308 0.000 0.932 42 K CA -0.504 55.639 56.287 -0.240 0.000 0.829 42 K CB 1.862 34.269 32.500 -0.155 0.000 1.358 42 K HN -0.026 nan 8.250 nan 0.000 0.430 43 I N 2.753 123.223 120.570 -0.167 0.000 2.775 43 I HA 0.350 4.516 4.170 -0.005 0.000 0.295 43 I C -1.932 174.185 176.117 -0.001 0.000 1.287 43 I CA -0.130 61.100 61.300 -0.116 0.000 1.029 43 I CB 1.861 39.785 38.000 -0.126 0.000 1.282 43 I HN 0.817 nan 8.210 nan 0.000 0.426 44 E N 6.066 126.307 120.200 0.069 0.000 2.392 44 E HA 0.595 4.941 4.350 -0.005 0.000 0.279 44 E C -2.026 174.648 176.600 0.123 0.000 0.964 44 E CA -0.868 55.584 56.400 0.086 0.000 0.777 44 E CB 2.546 32.303 29.700 0.096 0.000 1.249 44 E HN 0.263 nan 8.360 nan 0.000 0.449 45 V N 1.192 121.168 119.914 0.103 0.000 2.448 45 V HA 0.666 4.782 4.120 -0.005 0.000 0.295 45 V C 0.186 176.362 176.094 0.137 0.000 1.025 45 V CA -0.167 62.227 62.300 0.157 0.000 0.859 45 V CB 1.635 33.542 31.823 0.140 0.000 0.988 45 V HN 0.776 nan 8.190 nan 0.000 0.431 46 G N 4.742 113.637 108.800 0.159 0.000 2.372 46 G HA2 0.682 4.639 3.960 -0.005 0.000 0.323 46 G HA3 0.682 4.639 3.960 -0.005 0.000 0.323 46 G C -0.973 174.012 174.900 0.142 0.000 1.152 46 G CA -0.597 44.574 45.100 0.119 0.000 0.906 46 G HN 0.595 nan 8.290 nan 0.000 0.460 47 L N 2.236 123.526 121.223 0.112 0.000 2.282 47 L HA 0.272 4.609 4.340 -0.005 0.000 0.288 47 L C 0.666 177.589 176.870 0.089 0.000 1.033 47 L CA -1.045 53.861 54.840 0.111 0.000 0.807 47 L CB 1.433 43.549 42.059 0.094 0.000 1.209 47 L HN 0.564 nan 8.230 nan 0.000 0.423 51 P HA 0.105 nan 4.420 nan 0.000 0.233 51 P C 1.132 178.452 177.300 0.034 0.000 1.167 51 P CA 0.523 63.642 63.100 0.031 0.000 0.770 51 P CB 0.126 31.840 31.700 0.023 0.000 0.837 52 G N -0.288 108.532 108.800 0.034 0.000 2.598 52 G HA2 -0.066 3.891 3.960 -0.005 0.000 0.215 52 G HA3 -0.066 3.891 3.960 -0.005 0.000 0.215 52 G C 0.674 175.605 174.900 0.052 0.000 1.131 52 G CA 0.216 45.337 45.100 0.036 0.000 0.785 52 G HN 0.221 nan 8.290 nan 0.000 0.539 53 E N -0.396 119.844 120.200 0.066 0.000 2.227 53 E HA 0.345 4.692 4.350 -0.005 0.000 0.268 53 E C 0.727 177.404 176.600 0.128 0.000 0.990 53 E CA -0.150 56.313 56.400 0.104 0.000 0.856 53 E CB 1.542 31.304 29.700 0.103 0.000 1.159 53 E HN 0.140 nan 8.360 nan 0.000 0.401 54 T N -3.448 111.228 114.554 0.203 0.000 3.003 54 T HA 0.163 4.510 4.350 -0.005 0.000 0.261 54 T C 0.046 174.809 174.700 0.104 0.000 1.003 54 T CA -0.434 61.748 62.100 0.137 0.000 0.917 54 T CB -0.015 68.907 68.868 0.090 0.000 1.084 54 T HN 0.226 nan 8.240 nan 0.000 0.522 55 W N 2.504 123.818 121.300 0.023 0.000 2.381 55 W HA 0.566 5.223 4.660 -0.006 0.000 0.329 55 W C 0.668 177.215 176.519 0.046 0.000 1.157 55 W CA -1.041 56.325 57.345 0.034 0.000 1.240 55 W CB 0.765 30.241 29.460 0.028 0.000 1.199 55 W HN 0.071 nan 8.180 nan 0.000 0.579 56 N N 1.115 119.942 118.700 0.211 0.000 2.454 56 N HA 0.226 4.963 4.740 -0.005 0.000 0.177 56 N C -0.302 175.317 175.510 0.182 0.000 1.049 56 N CA 0.414 53.550 53.050 0.144 0.000 0.887 56 N CB 0.437 38.961 38.487 0.062 0.000 1.095 56 N HN 0.170 nan 8.380 nan 0.000 0.446 57 I N 0.195 120.920 120.570 0.259 0.000 2.533 57 I HA 0.604 4.771 4.170 -0.005 0.000 0.290 57 I C -1.233 175.100 176.117 0.361 0.000 1.056 57 I CA -1.187 60.292 61.300 0.299 0.000 1.057 57 I CB 2.262 40.434 38.000 0.287 0.000 1.240 57 I HN -0.095 nan 8.210 nan 0.000 0.423 58 A N 6.594 129.597 122.820 0.305 0.000 2.342 58 A HA 0.835 5.152 4.320 -0.005 0.000 0.323 58 A C -1.338 176.437 177.584 0.319 0.000 1.125 58 A CA -0.506 51.687 52.037 0.259 0.000 0.785 58 A CB 1.516 20.614 19.000 0.163 0.000 1.221 58 A HN 0.732 nan 8.150 nan 0.000 0.463 59 L N 2.510 123.923 121.223 0.316 0.000 2.325 59 L HA 0.669 5.006 4.340 -0.005 0.000 0.281 59 L C -1.550 175.437 176.870 0.195 0.000 1.004 59 L CA -0.706 54.318 54.840 0.307 0.000 0.823 59 L CB 1.249 43.570 42.059 0.437 0.000 1.236 59 L HN 0.763 nan 8.230 nan 0.000 0.415 60 Y N 5.072 125.398 120.300 0.045 0.000 2.341 60 Y HA 0.710 5.253 4.550 -0.011 0.000 0.338 60 Y C -0.616 175.252 175.900 -0.054 0.000 0.965 60 Y CA -0.325 57.761 58.100 -0.024 0.000 1.108 60 Y CB 1.654 40.093 38.460 -0.035 0.000 1.180 60 Y HN 0.664 nan 8.280 nan 0.000 0.458 61 S N 3.780 119.061 115.700 -0.699 0.000 2.570 61 S HA 0.676 5.142 4.470 -0.005 0.000 0.270 61 S C -1.672 172.532 174.600 -0.661 0.000 1.149 61 S CA -1.145 56.712 58.200 -0.572 0.000 0.837 61 S CB 2.286 65.322 63.200 -0.273 0.000 1.124 61 S HN 0.693 nan 8.310 nan 0.000 0.465 62 E N 0.182 119.980 120.200 -0.671 0.000 2.272 62 E HA 0.712 5.059 4.350 -0.005 0.000 0.269 62 E C -1.667 174.530 176.600 -0.672 0.000 0.877 62 E CA -0.526 55.610 56.400 -0.440 0.000 0.755 62 E CB 1.778 31.332 29.700 -0.243 0.000 1.192 62 E HN 0.530 nan 8.360 nan 0.000 0.422 63 F N 0.168 120.070 119.950 -0.081 0.000 2.664 63 F HA 0.238 4.767 4.527 0.003 0.000 0.317 63 F C 0.900 176.647 175.800 -0.087 0.000 1.108 63 F CA -0.808 57.133 58.000 -0.099 0.000 0.957 63 F CB 1.325 40.250 39.000 -0.126 0.000 1.365 63 F HN 0.334 nan 8.300 nan 0.000 0.475 64 D N 0.184 120.643 120.400 0.100 0.000 2.183 64 D HA 0.009 4.646 4.640 -0.005 0.000 0.203 64 D C -0.099 176.190 176.300 -0.019 0.000 0.969 64 D CA 1.488 55.478 54.000 -0.018 0.000 0.842 64 D CB -0.167 40.613 40.800 -0.033 0.000 0.957 64 D HN 0.615 nan 8.370 nan 0.000 0.484 65 N N -2.198 116.518 118.700 0.026 0.000 3.227 65 N HA 0.109 4.846 4.740 -0.005 0.000 0.241 65 N C -0.099 175.397 175.510 -0.023 0.000 1.480 65 N CA -0.656 52.395 53.050 0.000 0.000 0.886 65 N CB 0.570 39.049 38.487 -0.012 0.000 1.406 65 N HN -0.233 nan 8.380 nan 0.000 0.514 66 L N -0.450 120.757 121.223 -0.028 0.000 2.201 66 L HA -0.023 4.314 4.340 -0.005 0.000 0.212 66 L C 0.749 177.571 176.870 -0.080 0.000 1.105 66 L CA 1.143 55.944 54.840 -0.064 0.000 0.775 66 L CB -0.423 41.621 42.059 -0.025 0.000 0.913 66 L HN 0.608 nan 8.230 nan 0.000 0.440 67 D N 0.185 120.560 120.400 -0.042 0.000 2.117 67 D HA -0.175 4.461 4.640 -0.005 0.000 0.197 67 D C 1.706 177.997 176.300 -0.016 0.000 0.987 67 D CA 1.176 55.166 54.000 -0.017 0.000 0.829 67 D CB -0.048 40.750 40.800 -0.004 0.000 0.961 67 D HN 0.263 nan 8.370 nan 0.000 0.460 68 D N -0.146 120.221 120.400 -0.055 0.000 2.117 68 D HA -0.085 4.552 4.640 -0.005 0.000 0.198 68 D C 2.300 178.434 176.300 -0.277 0.000 0.982 68 D CA 0.298 54.267 54.000 -0.053 0.000 0.828 68 D CB -0.242 40.576 40.800 0.030 0.000 0.967 68 D HN 0.040 nan 8.370 nan 0.000 0.464 69 V N 0.866 120.427 119.914 -0.589 0.000 2.332 69 V HA -0.279 3.838 4.120 -0.005 0.000 0.248 69 V C 2.382 178.227 176.094 -0.416 0.000 1.055 69 V CA 1.839 63.553 62.300 -0.976 0.000 1.038 69 V CB -0.423 30.947 31.823 -0.754 0.000 0.651 69 V HN 0.166 nan 8.190 nan 0.000 0.450 70 K N -0.457 119.826 120.400 -0.196 0.000 2.103 70 K HA -0.161 4.155 4.320 -0.005 0.000 0.204 70 K C 2.047 178.647 176.600 -0.001 0.000 1.052 70 K CA 1.409 57.646 56.287 -0.083 0.000 0.945 70 K CB -0.341 32.136 32.500 -0.039 0.000 0.722 70 K HN 0.365 nan 8.250 nan 0.000 0.443 71 F N 0.636 120.540 119.950 -0.077 0.000 2.069 71 F HA -0.285 4.239 4.527 -0.005 0.000 0.298 71 F C 2.138 177.972 175.800 0.056 0.000 1.113 71 F CA 1.977 59.980 58.000 0.005 0.000 1.214 71 F CB -0.570 38.449 39.000 0.031 0.000 0.978 71 F HN 0.198 nan 8.300 nan 0.000 0.474 72 Y N 0.915 121.286 120.300 0.118 0.000 2.128 72 Y HA -0.239 4.310 4.550 -0.003 0.000 0.284 72 Y C 2.242 178.048 175.900 -0.157 0.000 1.154 72 Y CA 1.785 59.880 58.100 -0.008 0.000 1.149 72 Y CB -1.075 37.324 38.460 -0.102 0.000 0.976 72 Y HN 0.083 nan 8.280 nan 0.000 0.505 73 A N -0.198 122.371 122.820 -0.419 0.000 1.933 73 A HA -0.184 4.133 4.320 -0.005 0.000 0.218 73 A C 2.206 179.732 177.584 -0.097 0.000 1.175 73 A CA 2.384 54.139 52.037 -0.470 0.000 0.628 73 A CB -1.476 17.417 19.000 -0.178 0.000 0.814 73 A HN 0.650 nan 8.150 nan 0.000 0.444 74 T N -3.580 110.909 114.554 -0.107 0.000 3.100 74 T HA 0.039 4.385 4.350 -0.005 0.000 0.253 74 T C 0.803 175.437 174.700 -0.111 0.000 1.118 74 T CA 0.174 62.223 62.100 -0.085 0.000 1.058 74 T CB -0.495 68.305 68.868 -0.113 0.000 0.953 74 T HN 0.513 nan 8.240 nan 0.000 0.515 75 H N 2.930 121.864 119.070 -0.225 0.000 2.886 75 H HA 0.129 4.683 4.556 -0.003 0.000 0.329 75 H C -1.830 173.432 175.328 -0.110 0.000 1.044 75 H CA -1.628 54.285 56.048 -0.225 0.000 1.456 75 H CB 1.554 31.200 29.762 -0.194 0.000 1.464 75 H HN -0.018 nan 8.280 nan 0.000 0.573 76 P HA -0.165 nan 4.420 nan 0.000 0.216 76 P C 1.177 178.520 177.300 0.071 0.000 1.150 76 P CA 1.172 64.227 63.100 -0.075 0.000 0.843 76 P CB 0.443 32.046 31.700 -0.162 0.000 0.787 77 E N -1.672 118.712 120.200 0.307 0.000 2.106 77 E HA -0.203 4.144 4.350 -0.005 0.000 0.192 77 E C 2.049 178.703 176.600 0.091 0.000 0.984 77 E CA 1.007 57.525 56.400 0.196 0.000 0.806 77 E CB -1.066 28.763 29.700 0.216 0.000 0.750 77 E HN 0.514 nan 8.360 nan 0.000 0.458 78 H N 0.844 119.931 119.070 0.028 0.000 2.357 78 H HA -0.035 4.517 4.556 -0.005 0.000 0.301 78 H C 2.062 177.353 175.328 -0.061 0.000 1.082 78 H CA 1.333 57.318 56.048 -0.106 0.000 1.342 78 H CB 0.245 29.774 29.762 -0.389 0.000 1.389 78 H HN -0.071 nan 8.280 nan 0.000 0.511 79 V N 1.648 121.430 119.914 -0.219 0.000 2.332 79 V HA -0.300 3.817 4.120 -0.005 0.000 0.248 79 V C 3.107 179.098 176.094 -0.172 0.000 1.055 79 V CA 1.703 63.879 62.300 -0.207 0.000 1.038 79 V CB -1.254 30.521 31.823 -0.080 0.000 0.651 79 V HN 0.601 nan 8.190 nan 0.000 0.450 80 A N -0.061 122.697 122.820 -0.104 0.000 1.908 80 A HA -0.166 4.150 4.320 -0.005 0.000 0.218 80 A C 2.447 179.989 177.584 -0.070 0.000 1.181 80 A CA 2.284 54.281 52.037 -0.066 0.000 0.627 80 A CB -0.853 18.128 19.000 -0.031 0.000 0.818 80 A HN 0.598 nan 8.150 nan 0.000 0.445 81 A N -0.512 122.245 122.820 -0.105 0.000 1.883 81 A HA 0.083 4.400 4.320 -0.005 0.000 0.217 81 A C 2.456 180.067 177.584 0.046 0.000 1.186 81 A CA 2.048 54.044 52.037 -0.068 0.000 0.624 81 A CB -1.480 17.437 19.000 -0.139 0.000 0.822 81 A HN 0.799 nan 8.150 nan 0.000 0.444 82 G N -0.544 108.191 108.800 -0.107 0.000 2.422 82 G HA2 -0.238 3.718 3.960 -0.005 0.000 0.218 82 G HA3 -0.238 3.718 3.960 -0.005 0.000 0.218 82 G C 1.630 176.494 174.900 -0.059 0.000 1.146 82 G CA 1.080 46.154 45.100 -0.044 0.000 0.769 82 G HN 0.576 nan 8.290 nan 0.000 0.547 83 K N -0.167 120.196 120.400 -0.061 0.000 2.280 83 K HA 0.058 4.375 4.320 -0.005 0.000 0.202 83 K C 2.335 178.910 176.600 -0.042 0.000 1.047 83 K CA 0.434 56.691 56.287 -0.050 0.000 0.942 83 K CB -0.204 32.271 32.500 -0.043 0.000 0.739 83 K HN 0.359 nan 8.250 nan 0.000 0.457 84 I N 1.099 121.664 120.570 -0.009 0.000 2.248 84 I HA -0.309 3.858 4.170 -0.005 0.000 0.248 84 I C 1.815 177.890 176.117 -0.070 0.000 1.107 84 I CA 1.340 62.641 61.300 0.003 0.000 1.373 84 I CB -0.204 37.852 38.000 0.093 0.000 1.055 84 I HN 0.154 nan 8.210 nan 0.000 0.418 85 L N -0.064 121.061 121.223 -0.164 0.000 2.509 85 L HA 0.057 4.394 4.340 -0.005 0.000 0.222 85 L C 2.690 179.459 176.870 -0.168 0.000 1.123 85 L CA 0.322 54.999 54.840 -0.271 0.000 0.856 85 L CB -0.586 41.128 42.059 -0.574 0.000 0.985 85 L HN 0.177 nan 8.230 nan 0.000 0.456 86 A N 0.246 123.001 122.820 -0.108 0.000 1.908 86 A HA -0.192 4.124 4.320 -0.005 0.000 0.218 86 A C 2.227 179.776 177.584 -0.058 0.000 1.181 86 A CA 1.447 53.442 52.037 -0.070 0.000 0.627 86 A CB -0.245 18.727 19.000 -0.047 0.000 0.818 86 A HN 0.284 nan 8.150 nan 0.000 0.445 87 E N -0.662 119.504 120.200 -0.056 0.000 2.204 87 E HA -0.105 4.241 4.350 -0.005 0.000 0.194 87 E C 2.027 178.596 176.600 -0.051 0.000 0.989 87 E CA 1.725 58.097 56.400 -0.045 0.000 0.824 87 E CB -0.251 29.426 29.700 -0.038 0.000 0.756 87 E HN 0.836 nan 8.360 nan 0.000 0.477 88 T N -2.620 111.893 114.554 -0.069 0.000 2.985 88 T HA 0.141 4.488 4.350 -0.005 0.000 0.254 88 T C 0.953 175.603 174.700 -0.084 0.000 1.021 88 T CA -0.353 61.703 62.100 -0.073 0.000 0.957 88 T CB 0.490 69.313 68.868 -0.076 0.000 1.047 88 T HN -0.139 nan 8.240 nan 0.000 0.511 89 K N 1.330 121.677 120.400 -0.089 0.000 2.448 89 K HA 0.059 4.376 4.320 -0.005 0.000 0.278 89 K C 0.954 177.520 176.600 -0.056 0.000 1.009 89 K CA 0.179 56.422 56.287 -0.073 0.000 0.995 89 K CB 0.908 33.378 32.500 -0.049 0.000 0.917 89 K HN 0.109 nan 8.250 nan 0.000 0.481 90 E N 1.782 121.935 120.200 -0.079 0.000 2.228 90 E HA 0.128 4.475 4.350 -0.005 0.000 0.197 90 E C -0.724 175.831 176.600 -0.075 0.000 0.909 90 E CA 0.484 56.828 56.400 -0.093 0.000 0.911 90 E CB 0.651 30.259 29.700 -0.154 0.000 0.887 90 E HN 0.508 nan 8.360 nan 0.000 0.481 91 S N -0.592 115.042 115.700 -0.110 0.000 2.546 91 S HA 0.568 5.035 4.470 -0.005 0.000 0.274 91 S C -1.196 173.467 174.600 0.105 0.000 1.121 91 S CA -0.854 57.322 58.200 -0.041 0.000 0.887 91 S CB 2.339 65.435 63.200 -0.174 0.000 1.094 91 S HN 0.201 nan 8.310 nan 0.000 0.474 92 R N 0.984 121.592 120.500 0.179 0.000 2.561 92 R HA 0.770 5.107 4.340 -0.005 0.000 0.297 92 R C -1.580 174.781 176.300 0.103 0.000 0.969 92 R CA -0.607 55.540 56.100 0.078 0.000 0.879 92 R CB 1.375 31.698 30.300 0.038 0.000 1.178 92 R HN 0.777 nan 8.270 nan 0.000 0.445 93 A N 3.270 126.086 122.820 -0.006 0.000 2.356 93 A HA 0.635 4.952 4.320 -0.005 0.000 0.310 93 A C -1.396 176.090 177.584 -0.163 0.000 1.075 93 A CA -0.657 51.323 52.037 -0.095 0.000 0.746 93 A CB 1.364 20.182 19.000 -0.303 0.000 1.221 93 A HN 0.845 nan 8.150 nan 0.000 0.443 94 C N 2.426 121.669 119.300 -0.095 0.000 2.782 94 C HA 0.787 5.243 4.460 -0.005 0.000 0.328 94 C C -1.402 173.578 174.990 -0.015 0.000 1.145 94 C CA -0.181 58.789 59.018 -0.080 0.000 1.358 94 C CB 0.741 28.464 27.740 -0.029 0.000 1.841 94 C HN 0.877 nan 8.230 nan 0.000 0.477 95 V N 5.256 125.175 119.914 0.008 0.000 2.638 95 V HA 0.534 4.650 4.120 -0.005 0.000 0.306 95 V C -1.157 175.032 176.094 0.159 0.000 1.052 95 V CA -0.243 62.112 62.300 0.091 0.000 0.885 95 V CB 2.107 33.990 31.823 0.101 0.000 0.999 95 V HN 0.869 nan 8.190 nan 0.000 0.424 96 D N 3.879 124.392 120.400 0.188 0.000 2.308 96 D HA 0.578 5.215 4.640 -0.005 0.000 0.242 96 D C -1.012 175.439 176.300 0.252 0.000 1.059 96 D CA 0.069 54.180 54.000 0.185 0.000 0.830 96 D CB 2.017 42.915 40.800 0.162 0.000 1.161 96 D HN 0.594 nan 8.370 nan 0.000 0.494 97 Y N -1.567 118.801 120.300 0.114 0.000 2.581 97 Y HA 0.552 5.099 4.550 -0.004 0.000 0.345 97 Y C -0.317 175.706 175.900 0.206 0.000 1.036 97 Y CA -1.211 56.969 58.100 0.134 0.000 1.042 97 Y CB 1.088 39.612 38.460 0.108 0.000 1.289 97 Y HN 0.027 nan 8.280 nan 0.000 0.471 98 E N 2.504 122.955 120.200 0.417 0.000 2.331 98 E HA 0.404 4.750 4.350 -0.005 0.000 0.272 98 E C -1.233 175.689 176.600 0.537 0.000 1.036 98 E CA -0.482 56.146 56.400 0.380 0.000 0.864 98 E CB 1.237 31.195 29.700 0.429 0.000 1.035 98 E HN 0.570 nan 8.360 nan 0.000 0.408 99 F N 0.000 119.973 119.950 0.038 0.000 2.286 99 F HA 0.000 4.519 4.527 -0.013 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 99 F CB 0.000 39.011 39.000 0.019 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574