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 1zzy_1_B DATA FIRST_RESID 3 DATA SEQUENCE KIIHVTDDSF DTDVLKADGA ILVDFWAEWC GPCKMIAPIL DEIADEYQGK DATA SEQUENCE LTVAKLNIDQ NPGTAPKYGI RGIPTLLLFK NGEVAATKVG ALSKGQLKEF DATA SEQUENCE LDANLA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.596 176.600 -0.006 0.000 0.988 3 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 3 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 4 I N 4.367 124.932 120.570 -0.008 0.000 2.291 4 I HA 0.251 4.420 4.170 -0.002 0.000 0.292 4 I C 0.107 176.227 176.117 0.006 0.000 1.064 4 I CA -0.591 60.701 61.300 -0.014 0.000 1.269 4 I CB 0.822 38.803 38.000 -0.032 0.000 1.418 4 I HN 0.195 nan 8.210 nan 0.000 0.485 5 I N 5.900 126.468 120.570 -0.004 0.000 2.826 5 I HA -0.159 4.010 4.170 -0.002 0.000 0.295 5 I C 0.561 176.705 176.117 0.045 0.000 1.213 5 I CA 0.408 61.715 61.300 0.012 0.000 1.436 5 I CB -0.061 37.921 38.000 -0.030 0.000 1.348 5 I HN 0.544 nan 8.210 nan 0.000 0.570 6 H N 6.473 125.537 119.070 -0.010 0.000 2.872 6 H HA 0.399 4.953 4.556 -0.002 0.000 0.273 6 H C -0.518 174.820 175.328 0.015 0.000 1.205 6 H CA -0.690 55.369 56.048 0.018 0.000 1.342 6 H CB 0.311 30.088 29.762 0.026 0.000 1.469 6 H HN 0.383 nan 8.280 nan 0.000 0.487 7 V N 2.985 122.823 119.914 -0.127 0.000 2.785 7 V HA 0.638 4.757 4.120 -0.002 0.000 0.300 7 V C 0.458 176.508 176.094 -0.073 0.000 1.062 7 V CA -0.159 62.103 62.300 -0.062 0.000 1.029 7 V CB 1.394 33.197 31.823 -0.033 0.000 1.024 7 V HN 0.846 nan 8.190 nan 0.000 0.477 8 T N -1.364 113.208 114.554 0.030 0.000 2.864 8 T HA 0.425 4.774 4.350 -0.002 0.000 0.289 8 T C 0.331 175.082 174.700 0.085 0.000 1.082 8 T CA -0.368 61.753 62.100 0.036 0.000 1.009 8 T CB 1.833 70.737 68.868 0.060 0.000 1.234 8 T HN 0.537 nan 8.240 nan 0.000 0.526 9 D N 0.090 120.522 120.400 0.053 0.000 2.218 9 D HA -0.066 4.573 4.640 -0.002 0.000 0.204 9 D C 1.363 177.713 176.300 0.083 0.000 0.976 9 D CA 1.010 55.042 54.000 0.054 0.000 0.853 9 D CB 0.001 40.814 40.800 0.022 0.000 0.939 9 D HN 0.584 nan 8.370 nan 0.000 0.481 10 D N -0.653 119.792 120.400 0.074 0.000 2.240 10 D HA -0.030 4.608 4.640 -0.002 0.000 0.206 10 D C 1.631 177.978 176.300 0.078 0.000 0.963 10 D CA 0.607 54.648 54.000 0.068 0.000 0.863 10 D CB 0.293 41.123 40.800 0.050 0.000 0.973 10 D HN 0.168 nan 8.370 nan 0.000 0.501 11 S N -0.925 114.825 115.700 0.084 0.000 2.556 11 S HA 0.041 4.510 4.470 -0.002 0.000 0.216 11 S C 1.632 176.261 174.600 0.050 0.000 0.970 11 S CA -0.531 57.702 58.200 0.055 0.000 0.912 11 S CB -0.365 62.856 63.200 0.035 0.000 0.790 11 S HN 0.102 nan 8.310 nan 0.000 0.504 12 F N 4.518 124.447 119.950 -0.036 0.000 2.075 12 F HA -0.140 4.386 4.527 -0.002 0.000 0.297 12 F C 2.269 178.024 175.800 -0.075 0.000 1.113 12 F CA 2.339 60.300 58.000 -0.065 0.000 1.218 12 F CB -0.305 38.682 39.000 -0.021 0.000 0.984 12 F HN 0.304 nan 8.300 nan 0.000 0.472 13 D N -0.898 119.607 120.400 0.175 0.000 2.133 13 D HA -0.244 4.394 4.640 -0.002 0.000 0.195 13 D C 1.999 178.270 176.300 -0.049 0.000 0.997 13 D CA 2.218 56.265 54.000 0.078 0.000 0.840 13 D CB -1.427 39.439 40.800 0.111 0.000 0.947 13 D HN 0.468 nan 8.370 nan 0.000 0.452 14 T N -1.403 113.123 114.554 -0.045 0.000 2.894 14 T HA -0.084 4.265 4.350 -0.002 0.000 0.258 14 T C 1.566 176.195 174.700 -0.118 0.000 1.043 14 T CA 0.957 63.019 62.100 -0.063 0.000 1.141 14 T CB -0.103 68.746 68.868 -0.030 0.000 0.873 14 T HN -0.125 nan 8.240 nan 0.000 0.449 15 D N 0.814 121.119 120.400 -0.159 0.000 2.224 15 D HA 0.068 4.707 4.640 -0.002 0.000 0.205 15 D C 2.071 178.184 176.300 -0.311 0.000 0.965 15 D CA 0.613 54.496 54.000 -0.196 0.000 0.852 15 D CB 0.224 40.919 40.800 -0.175 0.000 0.947 15 D HN 0.401 nan 8.370 nan 0.000 0.494 16 V N 0.045 119.659 119.914 -0.500 0.000 2.854 16 V HA 0.045 4.163 4.120 -0.002 0.000 0.236 16 V C 2.414 178.201 176.094 -0.511 0.000 1.157 16 V CA 0.148 62.039 62.300 -0.682 0.000 1.187 16 V CB -0.052 30.923 31.823 -1.413 0.000 0.949 16 V HN 0.056 nan 8.190 nan 0.000 0.488 17 L N 0.064 121.038 121.223 -0.415 0.000 2.141 17 L HA -0.056 4.283 4.340 -0.002 0.000 0.209 17 L C 2.041 178.856 176.870 -0.092 0.000 1.094 17 L CA 1.581 56.312 54.840 -0.181 0.000 0.763 17 L CB -0.469 41.565 42.059 -0.042 0.000 0.908 17 L HN 0.325 nan 8.230 nan 0.000 0.437 18 K N -0.064 120.276 120.400 -0.100 0.000 2.358 18 K HA 0.271 4.589 4.320 -0.002 0.000 0.197 18 K C 0.658 177.220 176.600 -0.063 0.000 1.025 18 K CA -0.231 56.022 56.287 -0.057 0.000 1.104 18 K CB 0.595 33.071 32.500 -0.041 0.000 0.855 18 K HN 0.122 nan 8.250 nan 0.000 0.531 19 A N 1.827 124.589 122.820 -0.098 0.000 2.445 19 A HA 0.033 4.352 4.320 -0.002 0.000 0.242 19 A C -0.558 176.998 177.584 -0.047 0.000 1.075 19 A CA 0.038 52.025 52.037 -0.082 0.000 0.777 19 A CB 0.208 19.136 19.000 -0.120 0.000 1.013 19 A HN 0.158 nan 8.150 nan 0.000 0.493 20 D N 0.147 120.529 120.400 -0.031 0.000 2.472 20 D HA 0.535 5.174 4.640 -0.002 0.000 0.234 20 D C 0.287 176.582 176.300 -0.008 0.000 1.088 20 D CA 1.291 55.283 54.000 -0.014 0.000 0.882 20 D CB 0.220 41.014 40.800 -0.010 0.000 1.037 20 D HN 1.032 nan 8.370 nan 0.000 0.520 21 G N 1.491 110.291 108.800 0.000 0.000 2.350 21 G HA2 0.441 4.400 3.960 -0.002 0.000 0.282 21 G HA3 0.441 4.400 3.960 -0.002 0.000 0.282 21 G C -1.321 173.590 174.900 0.018 0.000 1.314 21 G CA -0.341 44.764 45.100 0.008 0.000 0.915 21 G HN 0.578 nan 8.290 nan 0.000 0.499 22 A N -0.045 122.789 122.820 0.023 0.000 2.289 22 A HA 0.719 5.037 4.320 -0.002 0.000 0.298 22 A C -0.147 177.456 177.584 0.031 0.000 1.208 22 A CA -0.350 51.707 52.037 0.034 0.000 0.845 22 A CB 0.170 19.187 19.000 0.027 0.000 1.125 22 A HN 0.925 nan 8.150 nan 0.000 0.517 23 I N 3.039 123.644 120.570 0.057 0.000 2.465 23 I HA 0.341 4.510 4.170 -0.002 0.000 0.291 23 I C -0.804 175.373 176.117 0.100 0.000 1.014 23 I CA -0.729 60.596 61.300 0.042 0.000 1.093 23 I CB 1.409 39.400 38.000 -0.017 0.000 1.267 23 I HN 0.557 nan 8.210 nan 0.000 0.431 24 L N 7.736 128.993 121.223 0.056 0.000 2.280 24 L HA 0.526 4.865 4.340 -0.002 0.000 0.287 24 L C -0.689 176.217 176.870 0.059 0.000 1.023 24 L CA -0.333 54.550 54.840 0.071 0.000 0.819 24 L CB 1.398 43.469 42.059 0.020 0.000 1.212 24 L HN 0.314 nan 8.230 nan 0.000 0.420 25 V N 4.040 124.031 119.914 0.128 0.000 2.370 25 V HA 0.353 4.472 4.120 -0.002 0.000 0.279 25 V C -0.476 175.642 176.094 0.040 0.000 1.029 25 V CA -0.648 61.684 62.300 0.053 0.000 0.870 25 V CB 1.358 33.263 31.823 0.138 0.000 0.984 25 V HN 0.723 nan 8.190 nan 0.000 0.451 26 D N 4.206 124.576 120.400 -0.050 0.000 2.373 26 D HA 0.359 4.998 4.640 -0.002 0.000 0.227 26 D C -0.842 175.485 176.300 0.044 0.000 1.091 26 D CA -0.324 53.693 54.000 0.029 0.000 0.840 26 D CB 0.611 41.392 40.800 -0.032 0.000 1.060 26 D HN 0.267 nan 8.370 nan 0.000 0.502 27 F N 5.429 125.465 119.950 0.143 0.000 2.390 27 F HA 0.382 4.908 4.527 -0.002 0.000 0.361 27 F C 0.252 176.147 175.800 0.158 0.000 1.124 27 F CA -0.613 57.468 58.000 0.135 0.000 1.149 27 F CB 0.439 39.475 39.000 0.060 0.000 1.160 27 F HN 0.319 nan 8.300 nan 0.000 0.501 28 W N 2.221 123.512 121.300 -0.016 0.000 3.165 28 W HA 0.920 5.579 4.660 -0.002 0.000 0.351 28 W C -1.834 174.529 176.519 -0.260 0.000 1.164 28 W CA -2.071 55.191 57.345 -0.139 0.000 1.074 28 W CB 1.277 30.651 29.460 -0.143 0.000 1.499 28 W HN 0.612 nan 8.180 nan 0.000 0.600 29 A N 0.265 122.725 122.820 -0.601 0.000 2.594 29 A HA 0.380 4.698 4.320 -0.002 0.000 0.296 29 A C 0.517 177.671 177.584 -0.716 0.000 1.061 29 A CA -0.381 51.009 52.037 -1.077 0.000 0.689 29 A CB 1.629 19.701 19.000 -1.548 0.000 1.280 29 A HN 0.578 nan 8.150 nan 0.000 0.406 30 E N 1.040 120.888 120.200 -0.586 0.000 2.130 30 E HA -0.164 4.185 4.350 -0.002 0.000 0.196 30 E C 1.474 178.052 176.600 -0.036 0.000 0.998 30 E CA 2.202 58.541 56.400 -0.102 0.000 0.806 30 E CB -0.045 29.644 29.700 -0.018 0.000 0.738 30 E HN 0.867 nan 8.360 nan 0.000 0.459 31 W N -0.500 120.827 121.300 0.045 0.000 3.047 31 W HA 0.140 4.800 4.660 -0.001 0.000 0.250 31 W C 0.699 177.254 176.519 0.060 0.000 1.314 31 W CA -0.455 56.916 57.345 0.045 0.000 1.540 31 W CB -0.979 28.490 29.460 0.015 0.000 1.127 31 W HN -0.033 nan 8.180 nan 0.000 0.679 32 C N 4.143 123.386 119.300 -0.095 0.000 2.252 32 C HA 0.515 4.974 4.460 -0.002 0.000 0.342 32 C C 2.180 177.218 174.990 0.080 0.000 1.110 32 C CA 0.436 59.462 59.018 0.013 0.000 1.581 32 C CB -0.718 26.837 27.740 -0.307 0.000 2.087 32 C HN 0.474 nan 8.230 nan 0.000 0.500 33 G N 6.623 115.502 108.800 0.132 0.000 2.545 33 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.217 33 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.217 33 G C -0.517 174.418 174.900 0.059 0.000 1.218 33 G CA 1.181 46.336 45.100 0.090 0.000 0.787 33 G HN 0.599 nan 8.290 nan 0.000 0.571 34 P HA -0.103 nan 4.420 nan 0.000 0.217 34 P C 1.868 179.181 177.300 0.021 0.000 1.148 34 P CA 1.216 64.338 63.100 0.036 0.000 0.834 34 P CB -0.139 31.587 31.700 0.043 0.000 0.783 35 C N -0.773 118.546 119.300 0.033 0.000 2.453 35 C HA -0.070 4.388 4.460 -0.002 0.000 0.277 35 C C 2.368 177.348 174.990 -0.016 0.000 1.262 35 C CA 0.770 59.805 59.018 0.029 0.000 1.718 35 C CB -1.339 26.457 27.740 0.094 0.000 2.031 35 C HN 0.284 nan 8.230 nan 0.000 0.480 36 K N 0.288 120.690 120.400 0.003 0.000 2.360 36 K HA -0.102 4.216 4.320 -0.002 0.000 0.201 36 K C 1.934 178.508 176.600 -0.042 0.000 1.046 36 K CA 0.915 57.182 56.287 -0.033 0.000 0.945 36 K CB -0.201 32.307 32.500 0.012 0.000 0.750 36 K HN 0.564 nan 8.250 nan 0.000 0.464 37 M N 0.825 120.411 119.600 -0.024 0.000 2.288 37 M HA -0.016 4.463 4.480 -0.002 0.000 0.266 37 M C 1.757 178.034 176.300 -0.039 0.000 1.072 37 M CA 1.329 56.615 55.300 -0.023 0.000 1.132 37 M CB 0.261 32.857 32.600 -0.007 0.000 1.386 37 M HN 0.145 nan 8.290 nan 0.000 0.432 38 I N -3.085 117.453 120.570 -0.052 0.000 3.883 38 I HA 0.284 4.453 4.170 -0.002 0.000 0.326 38 I C 1.905 177.964 176.117 -0.095 0.000 1.283 38 I CA 0.464 61.726 61.300 -0.064 0.000 1.161 38 I CB -0.562 37.401 38.000 -0.061 0.000 1.012 38 I HN 0.090 nan 8.210 nan 0.000 0.421 39 A N 2.645 125.388 122.820 -0.129 0.000 1.908 39 A HA -0.012 4.307 4.320 -0.002 0.000 0.218 39 A C 0.156 177.659 177.584 -0.134 0.000 1.181 39 A CA 1.650 53.575 52.037 -0.186 0.000 0.627 39 A CB -1.778 17.067 19.000 -0.258 0.000 0.818 39 A HN 0.400 nan 8.150 nan 0.000 0.445 40 P HA -0.095 nan 4.420 nan 0.000 0.216 40 P C 1.324 178.593 177.300 -0.052 0.000 1.153 40 P CA 0.821 63.881 63.100 -0.067 0.000 0.848 40 P CB -0.123 31.548 31.700 -0.049 0.000 0.787 41 I N -1.631 118.910 120.570 -0.048 0.000 2.286 41 I HA -0.221 3.948 4.170 -0.002 0.000 0.248 41 I C 1.881 177.979 176.117 -0.032 0.000 1.115 41 I CA 1.105 62.386 61.300 -0.031 0.000 1.392 41 I CB -0.596 37.385 38.000 -0.032 0.000 1.065 41 I HN -0.080 nan 8.210 nan 0.000 0.418 42 L N 0.365 121.553 121.223 -0.059 0.000 2.093 42 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 42 L C 2.024 178.868 176.870 -0.044 0.000 1.085 42 L CA 1.789 56.592 54.840 -0.062 0.000 0.755 42 L CB -0.999 41.001 42.059 -0.100 0.000 0.904 42 L HN 0.194 nan 8.230 nan 0.000 0.435 43 D N -0.357 120.010 120.400 -0.054 0.000 2.144 43 D HA -0.178 4.460 4.640 -0.002 0.000 0.199 43 D C 2.085 178.379 176.300 -0.010 0.000 0.984 43 D CA 1.159 55.136 54.000 -0.039 0.000 0.834 43 D CB 0.050 40.820 40.800 -0.049 0.000 0.955 43 D HN 0.464 nan 8.370 nan 0.000 0.465 44 E N -0.044 120.155 120.200 -0.001 0.000 2.158 44 E HA -0.038 4.310 4.350 -0.002 0.000 0.191 44 E C 2.034 178.671 176.600 0.061 0.000 0.982 44 E CA 0.101 56.513 56.400 0.021 0.000 0.823 44 E CB 0.236 29.947 29.700 0.018 0.000 0.766 44 E HN 0.181 nan 8.360 nan 0.000 0.468 45 I N 1.501 122.115 120.570 0.074 0.000 2.361 45 I HA -0.195 3.973 4.170 -0.002 0.000 0.251 45 I C 2.415 178.641 176.117 0.182 0.000 1.133 45 I CA 0.959 62.354 61.300 0.158 0.000 1.413 45 I CB -1.126 36.905 38.000 0.052 0.000 1.073 45 I HN 0.028 nan 8.210 nan 0.000 0.424 46 A N 0.294 123.164 122.820 0.082 0.000 1.972 46 A HA -0.195 4.123 4.320 -0.002 0.000 0.219 46 A C 1.965 179.596 177.584 0.078 0.000 1.169 46 A CA 1.679 53.757 52.037 0.069 0.000 0.635 46 A CB -0.398 18.615 19.000 0.022 0.000 0.810 46 A HN 0.372 nan 8.150 nan 0.000 0.446 47 D N -0.278 120.160 120.400 0.063 0.000 2.137 47 D HA -0.078 4.560 4.640 -0.002 0.000 0.202 47 D C 1.756 178.070 176.300 0.023 0.000 0.970 47 D CA 1.253 55.273 54.000 0.034 0.000 0.837 47 D CB -0.354 40.456 40.800 0.016 0.000 0.981 47 D HN 0.647 nan 8.370 nan 0.000 0.475 48 E N -0.450 119.773 120.200 0.037 0.000 2.347 48 E HA -0.115 4.234 4.350 -0.002 0.000 0.196 48 E C 0.350 176.793 176.600 -0.262 0.000 1.008 48 E CA 0.541 56.886 56.400 -0.093 0.000 0.852 48 E CB 0.082 29.728 29.700 -0.089 0.000 0.783 48 E HN 0.381 nan 8.360 nan 0.000 0.505 49 Y N 0.778 121.079 120.300 0.001 0.000 2.736 49 Y HA 0.179 4.728 4.550 -0.002 0.000 0.293 49 Y C 0.103 176.003 175.900 -0.000 0.000 1.062 49 Y CA -0.506 57.596 58.100 0.003 0.000 1.247 49 Y CB 0.412 38.878 38.460 0.010 0.000 1.200 49 Y HN -0.092 nan 8.280 nan 0.000 0.552 50 Q N 0.616 120.461 119.800 0.075 0.000 2.293 50 Q HA 0.411 4.750 4.340 -0.002 0.000 0.263 50 Q C 1.037 177.057 176.000 0.034 0.000 1.002 50 Q CA 1.051 56.883 55.803 0.048 0.000 0.910 50 Q CB 0.438 29.188 28.738 0.020 0.000 1.185 50 Q HN 0.773 nan 8.270 nan 0.000 0.401 51 G N 4.017 112.840 108.800 0.039 0.000 2.307 51 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.210 51 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.210 51 G C 0.406 175.330 174.900 0.040 0.000 1.005 51 G CA 0.267 45.384 45.100 0.028 0.000 0.634 51 G HN 0.667 nan 8.290 nan 0.000 0.496 52 K N -0.591 119.851 120.400 0.071 0.000 2.413 52 K HA 0.732 5.050 4.320 -0.002 0.000 0.204 52 K C -0.054 176.605 176.600 0.098 0.000 1.041 52 K CA -0.164 56.174 56.287 0.084 0.000 1.082 52 K CB 1.321 33.884 32.500 0.105 0.000 0.871 52 K HN 0.682 nan 8.250 nan 0.000 0.535 53 L N 0.205 121.483 121.223 0.092 0.000 2.643 53 L HA 0.355 4.693 4.340 -0.002 0.000 0.256 53 L C -2.073 174.822 176.870 0.043 0.000 0.931 53 L CA 0.010 54.888 54.840 0.063 0.000 0.895 53 L CB 2.462 44.558 42.059 0.061 0.000 1.430 53 L HN 0.049 nan 8.230 nan 0.000 0.419 54 T N 3.428 117.992 114.554 0.016 0.000 2.812 54 T HA 0.709 5.057 4.350 -0.002 0.000 0.282 54 T C -0.926 173.767 174.700 -0.011 0.000 0.990 54 T CA -0.414 61.686 62.100 0.000 0.000 0.960 54 T CB 1.646 70.505 68.868 -0.016 0.000 0.948 54 T HN 0.396 nan 8.240 nan 0.000 0.438 55 V N 2.717 122.621 119.914 -0.016 0.000 2.427 55 V HA 0.848 4.967 4.120 -0.002 0.000 0.286 55 V C 0.219 176.288 176.094 -0.042 0.000 1.034 55 V CA -0.635 61.648 62.300 -0.029 0.000 0.893 55 V CB 1.140 32.944 31.823 -0.031 0.000 0.982 55 V HN 1.094 nan 8.190 nan 0.000 0.452 56 A N 5.198 127.984 122.820 -0.056 0.000 2.479 56 A HA 0.955 5.273 4.320 -0.002 0.000 0.296 56 A C -0.770 176.763 177.584 -0.085 0.000 1.121 56 A CA -0.887 51.107 52.037 -0.071 0.000 0.743 56 A CB 1.889 20.826 19.000 -0.103 0.000 1.323 56 A HN 0.739 nan 8.150 nan 0.000 0.415 57 K N 0.321 120.673 120.400 -0.081 0.000 2.501 57 K HA 0.579 4.897 4.320 -0.002 0.000 0.252 57 K C -1.938 174.645 176.600 -0.030 0.000 0.934 57 K CA -0.396 55.863 56.287 -0.047 0.000 0.797 57 K CB 2.661 35.121 32.500 -0.067 0.000 1.270 57 K HN 0.569 nan 8.250 nan 0.000 0.431 58 L N 2.582 123.783 121.223 -0.037 0.000 2.376 58 L HA 0.378 4.716 4.340 -0.002 0.000 0.275 58 L C -0.907 175.863 176.870 -0.167 0.000 0.987 58 L CA -0.696 54.058 54.840 -0.143 0.000 0.828 58 L CB 1.368 43.243 42.059 -0.307 0.000 1.249 58 L HN 0.587 nan 8.230 nan 0.000 0.409 59 N N 5.265 123.774 118.700 -0.319 0.000 2.411 59 N HA 0.106 4.844 4.740 -0.002 0.000 0.259 59 N C 1.148 176.415 175.510 -0.406 0.000 1.103 59 N CA -0.156 52.440 53.050 -0.756 0.000 0.954 59 N CB 1.083 39.157 38.487 -0.689 0.000 1.085 59 N HN 0.827 nan 8.380 nan 0.000 0.485 60 I N 0.566 120.926 120.570 -0.350 0.000 2.394 60 I HA -0.121 4.047 4.170 -0.002 0.000 0.251 60 I C 0.858 176.917 176.117 -0.096 0.000 1.136 60 I CA 1.025 62.251 61.300 -0.123 0.000 1.425 60 I CB -0.030 37.958 38.000 -0.020 0.000 1.079 60 I HN 0.190 nan 8.210 nan 0.000 0.425 61 D N 1.469 121.778 120.400 -0.153 0.000 2.117 61 D HA -0.178 4.460 4.640 -0.002 0.000 0.197 61 D C 2.351 178.617 176.300 -0.056 0.000 0.987 61 D CA 1.549 55.520 54.000 -0.049 0.000 0.829 61 D CB -0.215 40.560 40.800 -0.042 0.000 0.961 61 D HN 0.599 nan 8.370 nan 0.000 0.460 62 Q N -0.408 119.326 119.800 -0.109 0.000 2.331 62 Q HA 0.085 4.423 4.340 -0.002 0.000 0.203 62 Q C -0.076 175.898 176.000 -0.044 0.000 0.944 62 Q CA 0.516 56.282 55.803 -0.062 0.000 0.892 62 Q CB 0.372 29.072 28.738 -0.063 0.000 0.983 62 Q HN 0.183 nan 8.270 nan 0.000 0.482 63 N N 1.257 119.921 118.700 -0.061 0.000 2.791 63 N HA 0.135 4.874 4.740 -0.002 0.000 0.265 63 N C -2.403 173.097 175.510 -0.016 0.000 1.580 63 N CA -0.897 52.133 53.050 -0.033 0.000 0.809 63 N CB 1.289 39.750 38.487 -0.042 0.000 1.178 63 N HN 0.092 nan 8.380 nan 0.000 0.499 64 P HA 0.071 nan 4.420 nan 0.000 0.253 64 P C 0.950 178.255 177.300 0.007 0.000 1.281 64 P CA 0.349 63.454 63.100 0.009 0.000 0.792 64 P CB 0.194 31.900 31.700 0.011 0.000 1.193 65 G N -0.238 108.562 108.800 -0.000 0.000 2.651 65 G HA2 -0.056 3.903 3.960 -0.002 0.000 0.207 65 G HA3 -0.056 3.903 3.960 -0.002 0.000 0.207 65 G C 1.350 176.237 174.900 -0.022 0.000 1.131 65 G CA 0.435 45.529 45.100 -0.011 0.000 0.816 65 G HN 0.134 nan 8.290 nan 0.000 0.534 66 T N 2.069 116.604 114.554 -0.032 0.000 2.737 66 T HA 0.022 4.371 4.350 -0.002 0.000 0.265 66 T C 2.830 177.571 174.700 0.068 0.000 1.038 66 T CA 1.489 63.548 62.100 -0.069 0.000 1.144 66 T CB -0.377 68.321 68.868 -0.283 0.000 0.866 66 T HN 0.320 nan 8.240 nan 0.000 0.434 67 A N 2.300 125.190 122.820 0.117 0.000 1.903 67 A HA -0.103 4.216 4.320 -0.002 0.000 0.219 67 A C 0.219 177.782 177.584 -0.035 0.000 1.191 67 A CA 1.674 53.717 52.037 0.010 0.000 0.638 67 A CB -1.727 17.278 19.000 0.007 0.000 0.823 67 A HN 0.384 nan 8.150 nan 0.000 0.451 68 P HA -0.142 nan 4.420 nan 0.000 0.216 68 P C 1.146 178.398 177.300 -0.079 0.000 1.150 68 P CA 1.500 64.573 63.100 -0.046 0.000 0.837 68 P CB -0.075 31.603 31.700 -0.037 0.000 0.786 69 K N -1.792 118.537 120.400 -0.119 0.000 2.280 69 K HA -0.119 4.199 4.320 -0.002 0.000 0.202 69 K C 0.800 177.155 176.600 -0.407 0.000 1.047 69 K CA 1.142 57.270 56.287 -0.265 0.000 0.942 69 K CB -0.318 31.969 32.500 -0.355 0.000 0.739 69 K HN 0.303 nan 8.250 nan 0.000 0.457 70 Y N -0.059 120.207 120.300 -0.056 0.000 2.708 70 Y HA 0.190 4.739 4.550 -0.002 0.000 0.287 70 Y C 1.116 176.955 175.900 -0.101 0.000 1.145 70 Y CA -0.192 57.877 58.100 -0.051 0.000 1.249 70 Y CB 0.722 39.163 38.460 -0.031 0.000 1.152 70 Y HN 0.130 nan 8.280 nan 0.000 0.532 71 G N 1.222 110.010 108.800 -0.019 0.000 2.269 71 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.277 71 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.277 71 G C 0.221 175.087 174.900 -0.057 0.000 1.008 71 G CA 0.147 45.227 45.100 -0.034 0.000 0.774 71 G HN 0.470 nan 8.290 nan 0.000 0.511 72 I N 0.318 120.826 120.570 -0.105 0.000 2.581 72 I HA 0.094 4.263 4.170 -0.002 0.000 0.285 72 I C 1.629 177.692 176.117 -0.090 0.000 1.129 72 I CA -0.423 60.777 61.300 -0.165 0.000 1.397 72 I CB 0.605 38.385 38.000 -0.367 0.000 1.399 72 I HN 0.036 nan 8.210 nan 0.000 0.537 73 R N 4.796 125.261 120.500 -0.059 0.000 2.290 73 R HA 0.338 4.677 4.340 -0.002 0.000 0.197 73 R C 0.588 176.888 176.300 0.000 0.000 0.913 73 R CA -0.083 56.002 56.100 -0.024 0.000 1.040 73 R CB 0.302 30.591 30.300 -0.018 0.000 0.992 73 R HN 0.790 nan 8.270 nan 0.000 0.500 74 G N 0.747 109.545 108.800 -0.002 0.000 2.506 74 G HA2 0.506 4.465 3.960 -0.002 0.000 0.292 74 G HA3 0.506 4.465 3.960 -0.002 0.000 0.292 74 G C -1.318 173.607 174.900 0.041 0.000 1.425 74 G CA -0.805 44.322 45.100 0.043 0.000 0.788 74 G HN 0.072 nan 8.290 nan 0.000 0.490 75 I N -1.663 118.957 120.570 0.084 0.000 2.892 75 I HA 0.782 4.950 4.170 -0.002 0.000 0.306 75 I C -2.428 173.731 176.117 0.070 0.000 1.078 75 I CA -2.682 58.660 61.300 0.070 0.000 1.032 75 I CB 2.585 40.614 38.000 0.050 0.000 1.229 75 I HN 0.363 nan 8.210 nan 0.000 0.435 76 P HA 0.218 nan 4.420 nan 0.000 0.274 76 P C -0.654 176.674 177.300 0.048 0.000 1.231 76 P CA 0.083 63.222 63.100 0.065 0.000 0.790 76 P CB 1.507 33.233 31.700 0.043 0.000 0.951 77 T N 1.622 116.228 114.554 0.086 0.000 3.105 77 T HA 0.527 4.875 4.350 -0.002 0.000 0.321 77 T C -1.345 173.437 174.700 0.137 0.000 1.135 77 T CA -0.658 61.472 62.100 0.050 0.000 1.053 77 T CB 0.314 69.172 68.868 -0.016 0.000 1.133 77 T HN 0.201 nan 8.240 nan 0.000 0.463 78 L N 5.132 126.382 121.223 0.045 0.000 2.341 78 L HA 0.673 5.011 4.340 -0.002 0.000 0.278 78 L C -0.670 176.242 176.870 0.071 0.000 1.005 78 L CA -0.984 53.900 54.840 0.073 0.000 0.818 78 L CB 1.814 43.836 42.059 -0.063 0.000 1.259 78 L HN 0.454 nan 8.230 nan 0.000 0.418 79 L N 4.235 125.550 121.223 0.153 0.000 2.341 79 L HA 0.479 4.818 4.340 -0.002 0.000 0.278 79 L C -0.856 176.027 176.870 0.021 0.000 1.005 79 L CA -0.743 54.109 54.840 0.020 0.000 0.818 79 L CB 2.394 44.409 42.059 -0.072 0.000 1.259 79 L HN 0.390 nan 8.230 nan 0.000 0.418 80 L N 3.698 124.902 121.223 -0.031 0.000 2.264 80 L HA 0.495 4.833 4.340 -0.002 0.000 0.287 80 L C -0.859 175.964 176.870 -0.077 0.000 1.039 80 L CA 0.183 55.041 54.840 0.030 0.000 0.829 80 L CB 0.377 42.487 42.059 0.086 0.000 1.211 80 L HN 0.192 nan 8.230 nan 0.000 0.427 81 F N 4.215 124.173 119.950 0.013 0.000 2.384 81 F HA 0.567 5.093 4.527 -0.003 0.000 0.338 81 F C 0.352 176.149 175.800 -0.006 0.000 1.103 81 F CA -0.197 57.802 58.000 -0.000 0.000 1.157 81 F CB 1.273 40.249 39.000 -0.039 0.000 1.167 81 F HN 0.366 nan 8.300 nan 0.000 0.529 82 K N 2.201 122.711 120.400 0.185 0.000 2.565 82 K HA 0.339 4.658 4.320 -0.002 0.000 0.249 82 K C -0.449 176.214 176.600 0.104 0.000 0.958 82 K CA -0.518 55.830 56.287 0.101 0.000 0.806 82 K CB 0.640 33.168 32.500 0.047 0.000 1.194 82 K HN 0.511 nan 8.250 nan 0.000 0.434 83 N N 2.808 121.554 118.700 0.076 0.000 2.708 83 N HA -0.216 4.523 4.740 -0.002 0.000 0.251 83 N C 0.412 175.972 175.510 0.082 0.000 1.123 83 N CA 1.826 54.913 53.050 0.062 0.000 0.739 83 N CB -1.268 37.250 38.487 0.051 0.000 1.113 83 N HN 1.101 nan 8.380 nan 0.000 0.561 84 G N -1.163 107.706 108.800 0.116 0.000 2.144 84 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.218 84 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.218 84 G C -0.335 174.731 174.900 0.277 0.000 0.988 84 G CA 0.393 45.572 45.100 0.132 0.000 0.659 84 G HN 0.531 nan 8.290 nan 0.000 0.522 85 E N -0.976 119.423 120.200 0.331 0.000 2.356 85 E HA 0.486 4.835 4.350 -0.002 0.000 0.275 85 E C -0.103 176.602 176.600 0.176 0.000 0.904 85 E CA -1.075 55.522 56.400 0.327 0.000 0.757 85 E CB 2.695 32.503 29.700 0.180 0.000 1.232 85 E HN 0.132 nan 8.360 nan 0.000 0.442 86 V N 2.349 122.242 119.914 -0.034 0.000 2.509 86 V HA -0.021 4.097 4.120 -0.002 0.000 0.297 86 V C 0.818 176.838 176.094 -0.124 0.000 1.014 86 V CA 1.203 63.306 62.300 -0.328 0.000 1.127 86 V CB 0.547 32.191 31.823 -0.298 0.000 0.925 86 V HN 0.932 nan 8.190 nan 0.000 0.480 87 A N 4.344 127.092 122.820 -0.120 0.000 1.973 87 A HA 0.747 5.065 4.320 -0.002 0.000 0.210 87 A C 0.970 178.515 177.584 -0.066 0.000 1.200 87 A CA 0.848 52.848 52.037 -0.062 0.000 0.707 87 A CB 0.242 19.215 19.000 -0.045 0.000 0.862 87 A HN 1.238 nan 8.150 nan 0.000 0.461 88 A N -1.713 121.076 122.820 -0.053 0.000 2.604 88 A HA 0.646 4.965 4.320 -0.002 0.000 0.295 88 A C -0.686 176.986 177.584 0.146 0.000 1.067 88 A CA -0.245 51.810 52.037 0.029 0.000 0.683 88 A CB 0.784 19.734 19.000 -0.084 0.000 1.281 88 A HN 0.114 nan 8.150 nan 0.000 0.407 89 T N 0.933 115.607 114.554 0.199 0.000 2.893 89 T HA 0.732 5.081 4.350 -0.002 0.000 0.291 89 T C -0.872 173.890 174.700 0.103 0.000 1.028 89 T CA -0.503 61.667 62.100 0.117 0.000 0.995 89 T CB 1.645 70.529 68.868 0.026 0.000 1.051 89 T HN 0.718 nan 8.240 nan 0.000 0.470 90 K N 1.967 122.317 120.400 -0.083 0.000 2.615 90 K HA 0.590 4.909 4.320 -0.002 0.000 0.249 90 K C -1.840 174.671 176.600 -0.149 0.000 0.977 90 K CA -0.514 55.632 56.287 -0.235 0.000 0.833 90 K CB 1.114 33.180 32.500 -0.723 0.000 1.208 90 K HN 0.400 nan 8.250 nan 0.000 0.443 91 V N 3.359 123.217 119.914 -0.094 0.000 2.513 91 V HA 0.932 5.051 4.120 -0.002 0.000 0.299 91 V C 0.473 176.536 176.094 -0.051 0.000 1.035 91 V CA 0.276 62.542 62.300 -0.057 0.000 0.889 91 V CB 0.905 32.709 31.823 -0.032 0.000 0.988 91 V HN 1.022 nan 8.190 nan 0.000 0.440 92 G N 3.308 112.088 108.800 -0.034 0.000 2.603 92 G HA2 0.376 4.334 3.960 -0.002 0.000 0.686 92 G HA3 0.376 4.334 3.960 -0.002 0.000 0.686 92 G C -0.296 174.582 174.900 -0.037 0.000 1.286 92 G CA -0.268 44.819 45.100 -0.023 0.000 0.871 92 G HN 1.459 nan 8.290 nan 0.000 0.568 93 A N -0.360 122.447 122.820 -0.022 0.000 2.313 93 A HA 0.981 5.299 4.320 -0.002 0.000 0.261 93 A C 0.579 178.139 177.584 -0.040 0.000 1.090 93 A CA 0.688 52.709 52.037 -0.028 0.000 0.807 93 A CB 0.457 19.450 19.000 -0.011 0.000 1.055 93 A HN 2.375 nan 8.150 nan 0.000 0.492 94 L N -1.351 119.845 121.223 -0.045 0.000 2.710 94 L HA 0.707 5.045 4.340 -0.002 0.000 0.260 94 L C -0.181 176.670 176.870 -0.031 0.000 0.993 94 L CA -0.702 54.111 54.840 -0.043 0.000 0.877 94 L CB 1.467 43.483 42.059 -0.073 0.000 1.461 94 L HN 0.790 nan 8.230 nan 0.000 0.413 95 S N 0.241 115.930 115.700 -0.018 0.000 2.641 95 S HA 0.322 4.790 4.470 -0.002 0.000 0.261 95 S C 0.851 175.449 174.600 -0.004 0.000 1.257 95 S CA -0.511 57.685 58.200 -0.008 0.000 0.983 95 S CB 1.104 64.304 63.200 0.001 0.000 0.990 95 S HN 0.810 nan 8.310 nan 0.000 0.572 96 K N 0.885 121.288 120.400 0.005 0.000 2.032 96 K HA -0.092 4.227 4.320 -0.002 0.000 0.209 96 K C 2.241 178.862 176.600 0.034 0.000 1.048 96 K CA 1.862 58.160 56.287 0.019 0.000 0.927 96 K CB -1.419 31.094 32.500 0.022 0.000 0.712 96 K HN 0.843 nan 8.250 nan 0.000 0.441 97 G N 1.052 109.871 108.800 0.032 0.000 2.446 97 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.217 97 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.217 97 G C 1.483 176.414 174.900 0.051 0.000 1.168 97 G CA 0.690 45.815 45.100 0.043 0.000 0.771 97 G HN 0.460 nan 8.290 nan 0.000 0.551 98 Q N -0.651 119.170 119.800 0.035 0.000 2.170 98 Q HA -0.032 4.307 4.340 -0.002 0.000 0.203 98 Q C 2.452 178.485 176.000 0.054 0.000 0.976 98 Q CA 0.841 56.668 55.803 0.040 0.000 0.858 98 Q CB -0.214 28.530 28.738 0.010 0.000 0.907 98 Q HN 0.419 nan 8.270 nan 0.000 0.433 99 L N 1.215 122.453 121.223 0.026 0.000 2.072 99 L HA -0.123 4.215 4.340 -0.002 0.000 0.205 99 L C 1.849 178.773 176.870 0.089 0.000 1.079 99 L CA 1.768 56.620 54.840 0.020 0.000 0.752 99 L CB -0.242 41.801 42.059 -0.026 0.000 0.906 99 L HN -0.017 nan 8.230 nan 0.000 0.436 100 K N -0.325 120.135 120.400 0.100 0.000 2.026 100 K HA -0.187 4.131 4.320 -0.002 0.000 0.208 100 K C 1.908 178.598 176.600 0.150 0.000 1.048 100 K CA 1.851 58.233 56.287 0.158 0.000 0.929 100 K CB -0.224 32.386 32.500 0.184 0.000 0.713 100 K HN 0.472 nan 8.250 nan 0.000 0.439 101 E N 0.383 120.659 120.200 0.127 0.000 2.051 101 E HA -0.198 4.151 4.350 -0.002 0.000 0.192 101 E C 1.880 178.552 176.600 0.121 0.000 0.991 101 E CA 1.163 57.627 56.400 0.107 0.000 0.799 101 E CB -0.252 29.502 29.700 0.090 0.000 0.748 101 E HN 0.231 nan 8.360 nan 0.000 0.449 102 F N 1.167 121.112 119.950 -0.008 0.000 2.095 102 F HA -0.225 4.300 4.527 -0.002 0.000 0.298 102 F C 1.941 177.717 175.800 -0.041 0.000 1.104 102 F CA 1.040 59.026 58.000 -0.024 0.000 1.232 102 F CB -0.026 38.953 39.000 -0.034 0.000 0.987 102 F HN -0.042 nan 8.300 nan 0.000 0.475 103 L N 0.656 121.963 121.223 0.140 0.000 2.027 103 L HA -0.206 4.132 4.340 -0.002 0.000 0.206 103 L C 2.169 179.012 176.870 -0.046 0.000 1.074 103 L CA 1.794 56.609 54.840 -0.042 0.000 0.745 103 L CB -1.195 40.712 42.059 -0.254 0.000 0.898 103 L HN 0.122 nan 8.230 nan 0.000 0.433 104 D N -0.540 119.893 120.400 0.056 0.000 2.123 104 D HA -0.178 4.460 4.640 -0.002 0.000 0.196 104 D C 2.135 178.433 176.300 -0.004 0.000 0.992 104 D CA 1.533 55.582 54.000 0.081 0.000 0.833 104 D CB -0.032 40.829 40.800 0.102 0.000 0.954 104 D HN 0.371 nan 8.370 nan 0.000 0.455 105 A N 0.817 123.602 122.820 -0.058 0.000 1.969 105 A HA -0.110 4.209 4.320 -0.002 0.000 0.218 105 A C 1.796 179.289 177.584 -0.152 0.000 1.169 105 A CA 1.027 53.006 52.037 -0.098 0.000 0.635 105 A CB -0.101 18.832 19.000 -0.112 0.000 0.810 105 A HN 0.112 nan 8.150 nan 0.000 0.445 106 N N -0.746 117.811 118.700 -0.238 0.000 2.236 106 N HA 0.217 4.956 4.740 -0.002 0.000 0.196 106 N C 0.993 176.419 175.510 -0.139 0.000 1.114 106 N CA 0.161 53.066 53.050 -0.242 0.000 0.859 106 N CB 0.529 38.754 38.487 -0.437 0.000 0.982 106 N HN 0.423 nan 8.380 nan 0.000 0.493 107 L N 0.057 121.229 121.223 -0.084 0.000 2.463 107 L HA 0.276 4.615 4.340 -0.002 0.000 0.219 107 L C 1.182 178.046 176.870 -0.010 0.000 1.088 107 L CA -0.032 54.792 54.840 -0.027 0.000 0.849 107 L CB 0.040 42.113 42.059 0.024 0.000 1.012 107 L HN -0.010 nan 8.230 nan 0.000 0.468 108 A N 0.000 122.809 122.820 -0.018 0.000 2.254 108 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 108 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 108 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486