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 2avv_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AISTVLVGPT PVNIIGRNLL TQIGATLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.316 177.300 0.026 0.000 1.155 1 P CA 0.000 63.120 63.100 0.034 0.000 0.800 1 P CB 0.000 31.721 31.700 0.035 0.000 0.726 2 Q N 0.634 120.450 119.800 0.026 0.000 2.372 2 Q HA 0.596 4.937 4.340 0.000 0.000 0.259 2 Q C -0.366 175.650 176.000 0.027 0.000 0.993 2 Q CA 0.091 55.908 55.803 0.024 0.000 0.854 2 Q CB 1.419 30.173 28.738 0.027 0.000 1.231 2 Q HN 0.310 nan 8.270 nan 0.000 0.462 3 I N 2.553 123.133 120.570 0.017 0.000 2.330 3 I HA 0.272 4.442 4.170 0.000 0.000 0.289 3 I C 0.563 176.679 176.117 -0.000 0.000 1.001 3 I CA -0.746 60.564 61.300 0.017 0.000 1.193 3 I CB 1.338 39.343 38.000 0.007 0.000 1.345 3 I HN 0.594 nan 8.210 nan 0.000 0.461 4 T N 3.790 118.357 114.554 0.021 0.000 2.788 4 T HA 0.411 4.761 4.350 0.000 0.000 0.287 4 T C 0.409 175.050 174.700 -0.098 0.000 1.007 4 T CA -0.477 61.603 62.100 -0.032 0.000 1.005 4 T CB 1.256 70.193 68.868 0.115 0.000 1.012 4 T HN 0.499 nan 8.240 nan 0.000 0.530 5 L N 0.070 121.106 121.223 -0.311 0.000 3.168 5 L HA 0.335 4.675 4.340 0.000 0.000 0.277 5 L C 0.960 177.676 176.870 -0.258 0.000 1.245 5 L CA -0.574 54.111 54.840 -0.258 0.000 1.035 5 L CB -0.117 41.778 42.059 -0.272 0.000 1.399 5 L HN 0.781 nan 8.230 nan 0.000 0.580 6 W N 1.598 122.895 121.300 -0.006 0.000 2.425 6 W HA -0.063 4.597 4.660 0.001 0.000 0.277 6 W C 1.354 177.868 176.519 -0.008 0.000 1.231 6 W CA 0.299 57.640 57.345 -0.007 0.000 1.248 6 W CB 0.162 29.619 29.460 -0.005 0.000 1.117 6 W HN 0.096 nan 8.180 nan 0.000 0.568 7 K N 0.079 120.585 120.400 0.177 0.000 2.378 7 K HA 0.537 4.857 4.320 0.000 0.000 0.244 7 K C -0.271 176.354 176.600 0.042 0.000 1.039 7 K CA -1.060 55.285 56.287 0.098 0.000 0.863 7 K CB 0.880 33.434 32.500 0.089 0.000 1.326 7 K HN -0.250 nan 8.250 nan 0.000 0.460 8 R N 1.377 121.893 120.500 0.025 0.000 2.538 8 R HA 0.057 4.397 4.340 0.000 0.000 0.282 8 R C -1.948 174.356 176.300 0.007 0.000 1.009 8 R CA -1.102 55.002 56.100 0.006 0.000 1.063 8 R CB -0.165 30.137 30.300 0.003 0.000 0.945 8 R HN 0.451 nan 8.270 nan 0.000 0.414 9 P HA 0.085 nan 4.420 nan 0.000 0.256 9 P C -0.716 176.583 177.300 -0.002 0.000 1.689 9 P CA 0.191 63.290 63.100 -0.003 0.000 1.124 9 P CB 0.274 31.964 31.700 -0.016 0.000 1.766 10 L N 3.844 125.070 121.223 0.005 0.000 2.307 10 L HA 0.563 4.904 4.340 0.000 0.000 0.282 10 L C 0.809 177.683 176.870 0.007 0.000 1.051 10 L CA -0.932 53.911 54.840 0.004 0.000 0.804 10 L CB 1.821 43.884 42.059 0.006 0.000 1.197 10 L HN 0.150 nan 8.230 nan 0.000 0.431 11 V N -0.765 119.152 119.914 0.005 0.000 3.102 11 V HA 0.605 4.726 4.120 0.000 0.000 0.312 11 V C -0.145 175.954 176.094 0.009 0.000 1.135 11 V CA -0.625 61.681 62.300 0.010 0.000 1.022 11 V CB 1.924 33.754 31.823 0.012 0.000 1.056 11 V HN 0.657 nan 8.190 nan 0.000 0.436 12 T N 4.370 118.932 114.554 0.013 0.000 2.817 12 T HA 0.686 5.036 4.350 0.000 0.000 0.293 12 T C -0.006 174.702 174.700 0.012 0.000 0.964 12 T CA 0.122 62.228 62.100 0.010 0.000 1.085 12 T CB 0.563 69.437 68.868 0.010 0.000 0.921 12 T HN 0.982 nan 8.240 nan 0.000 0.502 13 I N -0.400 120.174 120.570 0.005 0.000 2.846 13 I HA 0.776 4.946 4.170 0.000 0.000 0.307 13 I C -0.783 175.333 176.117 -0.001 0.000 1.053 13 I CA -1.243 60.059 61.300 0.005 0.000 1.050 13 I CB 2.278 40.278 38.000 -0.001 0.000 1.239 13 I HN 0.326 nan 8.210 nan 0.000 0.439 14 K N 4.569 124.968 120.400 -0.002 0.000 2.426 14 K HA 0.702 5.022 4.320 0.000 0.000 0.254 14 K C -1.803 174.788 176.600 -0.016 0.000 0.936 14 K CA -0.709 55.573 56.287 -0.009 0.000 0.801 14 K CB 2.302 34.799 32.500 -0.005 0.000 1.139 14 K HN 0.787 nan 8.250 nan 0.000 0.424 15 I N 1.863 122.416 120.570 -0.028 0.000 2.644 15 I HA 0.317 4.488 4.170 0.000 0.000 0.291 15 I C 0.376 176.459 176.117 -0.057 0.000 1.180 15 I CA 0.090 61.363 61.300 -0.045 0.000 1.040 15 I CB 1.861 39.828 38.000 -0.055 0.000 1.255 15 I HN 0.838 nan 8.210 nan 0.000 0.422 16 G N 4.513 113.274 108.800 -0.066 0.000 2.258 16 G HA2 -0.153 3.808 3.960 0.000 0.000 0.274 16 G HA3 -0.153 3.808 3.960 0.000 0.000 0.274 16 G C 1.069 175.944 174.900 -0.042 0.000 1.021 16 G CA 0.581 45.642 45.100 -0.066 0.000 0.798 16 G HN 2.157 nan 8.290 nan 0.000 0.507 17 G N -2.076 106.705 108.800 -0.031 0.000 2.148 17 G HA2 -0.253 3.707 3.960 0.000 0.000 0.254 17 G HA3 -0.253 3.707 3.960 0.000 0.000 0.254 17 G C 0.154 175.042 174.900 -0.020 0.000 0.981 17 G CA 1.054 46.141 45.100 -0.021 0.000 0.670 17 G HN 1.118 nan 8.290 nan 0.000 0.528 18 Q N -0.587 119.198 119.800 -0.025 0.000 2.312 18 Q HA 0.653 4.994 4.340 0.000 0.000 0.263 18 Q C 0.150 176.139 176.000 -0.019 0.000 0.995 18 Q CA -0.770 55.020 55.803 -0.022 0.000 0.853 18 Q CB 1.911 30.632 28.738 -0.028 0.000 1.300 18 Q HN 0.337 nan 8.270 nan 0.000 0.448 19 L N 2.686 123.901 121.223 -0.014 0.000 2.326 19 L HA 0.435 4.775 4.340 0.000 0.000 0.278 19 L C -0.110 176.753 176.870 -0.012 0.000 1.092 19 L CA 0.073 54.907 54.840 -0.010 0.000 0.810 19 L CB 0.516 42.571 42.059 -0.007 0.000 1.153 19 L HN 0.443 nan 8.230 nan 0.000 0.439 20 K N 1.973 122.367 120.400 -0.010 0.000 2.533 20 K HA 0.495 4.815 4.320 0.000 0.000 0.272 20 K C -1.330 175.266 176.600 -0.007 0.000 0.985 20 K CA -1.084 55.196 56.287 -0.011 0.000 0.876 20 K CB 2.160 34.650 32.500 -0.017 0.000 1.452 20 K HN 0.225 nan 8.250 nan 0.000 0.439 21 E N 0.761 120.957 120.200 -0.007 0.000 2.204 21 E HA 0.670 5.020 4.350 0.000 0.000 0.276 21 E C -1.239 175.357 176.600 -0.006 0.000 0.974 21 E CA -0.467 55.930 56.400 -0.004 0.000 0.815 21 E CB 1.938 31.637 29.700 -0.002 0.000 1.119 21 E HN 0.672 nan 8.360 nan 0.000 0.393 22 A N 2.370 125.187 122.820 -0.005 0.000 2.539 22 A HA 0.567 4.887 4.320 0.000 0.000 0.296 22 A C -1.549 176.030 177.584 -0.008 0.000 1.073 22 A CA -0.714 51.318 52.037 -0.008 0.000 0.700 22 A CB 1.124 20.119 19.000 -0.009 0.000 1.296 22 A HN 0.433 nan 8.150 nan 0.000 0.405 23 L N 1.716 122.933 121.223 -0.011 0.000 2.265 23 L HA 0.517 4.857 4.340 0.000 0.000 0.288 23 L C -0.666 176.194 176.870 -0.016 0.000 1.058 23 L CA -0.152 54.680 54.840 -0.012 0.000 0.809 23 L CB 0.418 42.469 42.059 -0.014 0.000 1.179 23 L HN 0.566 nan 8.230 nan 0.000 0.429 24 L N 5.273 126.486 121.223 -0.017 0.000 2.385 24 L HA 0.262 4.602 4.340 0.000 0.000 0.281 24 L C -0.321 176.535 176.870 -0.024 0.000 1.106 24 L CA 0.060 54.887 54.840 -0.022 0.000 0.856 24 L CB 0.204 42.248 42.059 -0.024 0.000 1.186 24 L HN 0.586 nan 8.230 nan 0.000 0.453 25 D N 1.926 122.312 120.400 -0.024 0.000 2.420 25 D HA 0.105 4.746 4.640 0.000 0.000 0.255 25 D C 1.161 177.447 176.300 -0.024 0.000 1.185 25 D CA -0.370 53.615 54.000 -0.026 0.000 0.904 25 D CB 1.452 42.238 40.800 -0.024 0.000 1.102 25 D HN 0.578 nan 8.370 nan 0.000 0.534 26 T N -0.297 114.242 114.554 -0.025 0.000 3.007 26 T HA 0.003 4.353 4.350 0.000 0.000 0.270 26 T C 1.722 176.409 174.700 -0.021 0.000 1.107 26 T CA 0.782 62.869 62.100 -0.021 0.000 1.118 26 T CB 0.073 68.930 68.868 -0.017 0.000 0.889 26 T HN 0.297 nan 8.240 nan 0.000 0.506 27 G N 0.754 109.539 108.800 -0.026 0.000 2.880 27 G HA2 0.470 4.430 3.960 0.000 0.000 0.209 27 G HA3 0.470 4.430 3.960 0.000 0.000 0.209 27 G C 0.513 175.397 174.900 -0.026 0.000 1.157 27 G CA 0.048 45.131 45.100 -0.028 0.000 0.779 27 G HN 0.814 nan 8.290 nan 0.000 0.539 28 A N 0.603 123.409 122.820 -0.024 0.000 2.260 28 A HA 0.508 4.828 4.320 0.000 0.000 0.308 28 A C 0.710 178.285 177.584 -0.013 0.000 1.254 28 A CA -0.461 51.563 52.037 -0.022 0.000 0.874 28 A CB 0.708 19.695 19.000 -0.021 0.000 1.153 28 A HN 0.066 nan 8.150 nan 0.000 0.527 29 D N 1.001 121.395 120.400 -0.010 0.000 2.178 29 D HA -0.031 4.610 4.640 0.000 0.000 0.202 29 D C -0.087 176.215 176.300 0.004 0.000 0.974 29 D CA 1.449 55.449 54.000 -0.002 0.000 0.841 29 D CB 0.276 41.078 40.800 0.003 0.000 0.953 29 D HN 0.607 nan 8.370 nan 0.000 0.478 30 D N -0.759 119.644 120.400 0.004 0.000 2.493 30 D HA 0.263 4.904 4.640 0.000 0.000 0.239 30 D C -0.412 175.893 176.300 0.008 0.000 1.049 30 D CA -0.390 53.617 54.000 0.012 0.000 1.008 30 D CB 1.522 42.335 40.800 0.021 0.000 1.398 30 D HN -0.313 nan 8.370 nan 0.000 0.513 31 T N 0.552 115.114 114.554 0.014 0.000 2.749 31 T HA 0.487 4.838 4.350 0.000 0.000 0.287 31 T C -0.278 174.430 174.700 0.014 0.000 0.970 31 T CA -0.462 61.644 62.100 0.009 0.000 0.980 31 T CB 0.770 69.644 68.868 0.010 0.000 0.924 31 T HN 0.054 nan 8.240 nan 0.000 0.456 32 V N 5.408 125.325 119.914 0.004 0.000 2.525 32 V HA 0.503 4.623 4.120 0.000 0.000 0.299 32 V C -0.566 175.525 176.094 -0.005 0.000 1.034 32 V CA -1.005 61.299 62.300 0.005 0.000 0.863 32 V CB 1.652 33.476 31.823 0.002 0.000 0.999 32 V HN 0.706 nan 8.190 nan 0.000 0.423 33 I N 2.473 123.038 120.570 -0.009 0.000 2.460 33 I HA 0.451 4.621 4.170 0.000 0.000 0.298 33 I C 0.690 176.792 176.117 -0.025 0.000 0.989 33 I CA -0.766 60.521 61.300 -0.022 0.000 1.173 33 I CB 1.793 39.771 38.000 -0.036 0.000 1.338 33 I HN 0.709 nan 8.210 nan 0.000 0.456 34 E N 3.251 123.436 120.200 -0.027 0.000 2.436 34 E HA -0.042 4.309 4.350 0.000 0.000 0.262 34 E C -0.061 176.517 176.600 -0.037 0.000 1.063 34 E CA -0.162 56.222 56.400 -0.027 0.000 0.944 34 E CB 0.522 30.208 29.700 -0.024 0.000 0.950 34 E HN 0.297 nan 8.360 nan 0.000 0.444 35 E N 2.380 122.558 120.200 -0.036 0.000 2.694 35 E HA -0.087 4.263 4.350 0.000 0.000 0.250 35 E C -0.137 176.434 176.600 -0.048 0.000 0.963 35 E CA 1.024 57.396 56.400 -0.046 0.000 0.949 35 E CB 0.091 29.767 29.700 -0.040 0.000 0.911 35 E HN 0.386 nan 8.360 nan 0.000 0.500 36 M N -0.315 119.247 119.600 -0.062 0.000 2.682 36 M HA 0.390 4.870 4.480 0.000 0.000 0.272 36 M C -0.783 175.472 176.300 -0.075 0.000 1.232 36 M CA -0.917 54.345 55.300 -0.064 0.000 0.849 36 M CB 1.645 34.201 32.600 -0.073 0.000 1.695 36 M HN -0.069 nan 8.290 nan 0.000 0.481 37 S N 1.736 117.400 115.700 -0.061 0.000 2.528 37 S HA 0.682 5.152 4.470 0.000 0.000 0.277 37 S C -0.863 173.682 174.600 -0.092 0.000 1.297 37 S CA -0.539 57.630 58.200 -0.050 0.000 1.052 37 S CB 0.663 63.850 63.200 -0.022 0.000 0.917 37 S HN 0.484 nan 8.310 nan 0.000 0.492 38 L N 5.472 126.626 121.223 -0.115 0.000 2.436 38 L HA 0.580 4.920 4.340 0.000 0.000 0.268 38 L C -2.397 174.443 176.870 -0.051 0.000 0.974 38 L CA -1.781 52.925 54.840 -0.225 0.000 0.826 38 L CB 1.614 43.285 42.059 -0.648 0.000 1.291 38 L HN 0.381 nan 8.230 nan 0.000 0.406 39 P HA 0.666 nan 4.420 nan 0.000 0.274 39 P C -0.300 177.130 177.300 0.218 0.000 1.237 39 P CA -0.027 63.139 63.100 0.111 0.000 0.793 39 P CB 1.122 32.859 31.700 0.062 0.000 0.977 40 G N 0.578 109.544 108.800 0.276 0.000 2.497 40 G HA2 -0.024 3.936 3.960 0.000 0.000 0.686 40 G HA3 -0.024 3.936 3.960 0.000 0.000 0.686 40 G C -1.156 173.960 174.900 0.360 0.000 1.288 40 G CA -1.113 44.172 45.100 0.309 0.000 0.899 40 G HN 0.609 nan 8.290 nan 0.000 0.608 41 R N 0.010 120.623 120.500 0.189 0.000 2.539 41 R HA 0.681 5.022 4.340 0.000 0.000 0.275 41 R C 0.553 176.849 176.300 -0.006 0.000 1.077 41 R CA 0.373 56.485 56.100 0.019 0.000 1.097 41 R CB 0.637 30.903 30.300 -0.057 0.000 1.018 41 R HN 0.757 nan 8.270 nan 0.000 0.483 42 W N 0.574 121.706 121.300 -0.281 0.000 3.042 42 W HA 0.528 5.188 4.660 0.000 0.000 0.342 42 W C -1.559 174.810 176.519 -0.250 0.000 1.240 42 W CA -1.166 55.902 57.345 -0.462 0.000 1.166 42 W CB 0.820 29.677 29.460 -1.005 0.000 1.469 42 W HN 0.554 nan 8.180 nan 0.000 0.579 43 K N 1.000 121.456 120.400 0.094 0.000 2.469 43 K HA 0.633 4.953 4.320 0.000 0.000 0.254 43 K C -2.921 173.844 176.600 0.275 0.000 0.939 43 K CA -1.831 54.470 56.287 0.024 0.000 0.812 43 K CB 2.636 35.109 32.500 -0.046 0.000 1.301 43 K HN -0.038 nan 8.250 nan 0.000 0.433 44 P HA 0.134 nan 4.420 nan 0.000 0.275 44 P C -1.335 176.042 177.300 0.129 0.000 1.228 44 P CA -0.259 62.993 63.100 0.253 0.000 0.786 44 P CB 0.924 32.754 31.700 0.217 0.000 0.927 45 K N 1.999 122.465 120.400 0.110 0.000 2.532 45 K HA 0.547 4.867 4.320 0.000 0.000 0.265 45 K C -1.220 175.431 176.600 0.085 0.000 0.948 45 K CA -0.762 55.575 56.287 0.083 0.000 0.842 45 K CB 1.595 34.144 32.500 0.081 0.000 1.392 45 K HN 0.330 nan 8.250 nan 0.000 0.436 46 M N 4.882 124.537 119.600 0.092 0.000 2.311 46 M HA 0.442 4.922 4.480 0.000 0.000 0.325 46 M C -0.316 176.116 176.300 0.221 0.000 1.061 46 M CA -0.808 54.578 55.300 0.142 0.000 0.957 46 M CB 1.232 33.896 32.600 0.107 0.000 1.646 46 M HN 0.594 nan 8.290 nan 0.000 0.434 47 I N -0.614 120.098 120.570 0.237 0.000 2.646 47 I HA 0.940 5.110 4.170 0.000 0.000 0.299 47 I C -0.009 176.135 176.117 0.045 0.000 1.036 47 I CA -0.882 60.518 61.300 0.167 0.000 1.074 47 I CB 2.218 40.256 38.000 0.063 0.000 1.258 47 I HN 0.655 nan 8.210 nan 0.000 0.430 48 G N 2.632 111.281 108.800 -0.252 0.000 2.372 48 G HA2 0.675 4.635 3.960 0.000 0.000 0.323 48 G HA3 0.675 4.635 3.960 0.000 0.000 0.323 48 G C -0.425 174.187 174.900 -0.479 0.000 1.152 48 G CA -0.599 43.926 45.100 -0.958 0.000 0.906 48 G HN 1.054 nan 8.290 nan 0.000 0.460 49 G N 0.610 109.143 108.800 -0.445 0.000 3.016 49 G HA2 0.475 4.436 3.960 0.000 0.000 0.270 49 G HA3 0.475 4.436 3.960 0.000 0.000 0.270 49 G C 1.144 175.916 174.900 -0.214 0.000 1.352 49 G CA -0.279 44.677 45.100 -0.240 0.000 1.060 49 G HN 0.944 nan 8.290 nan 0.000 0.538 50 I N -2.280 118.212 120.570 -0.130 0.000 2.361 50 I HA 0.132 4.302 4.170 0.000 0.000 0.251 50 I C 1.901 177.967 176.117 -0.084 0.000 1.133 50 I CA 1.928 63.171 61.300 -0.094 0.000 1.413 50 I CB -0.058 37.904 38.000 -0.064 0.000 1.073 50 I HN 0.385 nan 8.210 nan 0.000 0.424 51 G N -0.317 108.433 108.800 -0.082 0.000 3.126 51 G HA2 0.581 4.541 3.960 0.000 0.000 0.224 51 G HA3 0.581 4.541 3.960 0.000 0.000 0.224 51 G C 0.583 175.459 174.900 -0.040 0.000 1.142 51 G CA 0.295 45.366 45.100 -0.048 0.000 0.759 51 G HN 0.930 nan 8.290 nan 0.000 0.550 52 G N -0.699 108.041 108.800 -0.100 0.000 2.250 52 G HA2 0.193 4.154 3.960 0.000 0.000 0.252 52 G HA3 0.193 4.154 3.960 0.000 0.000 0.252 52 G C -1.306 173.459 174.900 -0.224 0.000 1.325 52 G CA -1.054 44.013 45.100 -0.055 0.000 1.091 52 G HN 0.166 nan 8.290 nan 0.000 0.476 53 F N 0.744 120.695 119.950 0.002 0.000 2.538 53 F HA 0.827 5.354 4.527 0.000 0.000 0.325 53 F C 0.836 176.638 175.800 0.003 0.000 1.066 53 F CA -0.583 57.419 58.000 0.003 0.000 0.946 53 F CB 2.013 41.016 39.000 0.005 0.000 1.199 53 F HN 0.632 nan 8.300 nan 0.000 0.473 54 I N -0.609 120.068 120.570 0.178 0.000 2.730 54 I HA 0.550 4.721 4.170 0.000 0.000 0.298 54 I C -1.089 175.095 176.117 0.112 0.000 1.089 54 I CA -1.082 60.282 61.300 0.107 0.000 1.041 54 I CB 2.173 40.201 38.000 0.047 0.000 1.235 54 I HN 0.479 nan 8.210 nan 0.000 0.423 55 K N 4.713 125.158 120.400 0.075 0.000 2.276 55 K HA 0.622 4.943 4.320 0.000 0.000 0.283 55 K C -0.763 175.856 176.600 0.033 0.000 1.044 55 K CA -0.520 55.803 56.287 0.060 0.000 0.944 55 K CB 1.349 33.877 32.500 0.047 0.000 1.012 55 K HN 0.682 nan 8.250 nan 0.000 0.472 56 V N 0.885 120.820 119.914 0.035 0.000 3.102 56 V HA 0.596 4.716 4.120 0.000 0.000 0.312 56 V C -0.948 175.139 176.094 -0.012 0.000 1.135 56 V CA -1.265 61.038 62.300 0.005 0.000 1.022 56 V CB 1.788 33.629 31.823 0.030 0.000 1.056 56 V HN 0.764 nan 8.190 nan 0.000 0.436 57 R N 1.886 122.329 120.500 -0.095 0.000 2.207 57 R HA 0.415 4.755 4.340 0.000 0.000 0.334 57 R C -0.498 175.803 176.300 0.001 0.000 1.013 57 R CA -0.344 55.647 56.100 -0.181 0.000 0.858 57 R CB 1.472 31.348 30.300 -0.707 0.000 1.094 57 R HN 0.889 nan 8.270 nan 0.000 0.457 58 Q N 3.649 123.491 119.800 0.070 0.000 2.322 58 Q HA 0.147 4.488 4.340 0.000 0.000 0.256 58 Q C -1.363 174.664 176.000 0.045 0.000 0.960 58 Q CA -0.357 55.504 55.803 0.096 0.000 0.934 58 Q CB 0.582 29.375 28.738 0.092 0.000 1.200 58 Q HN 0.476 nan 8.270 nan 0.000 0.435 59 Y N 2.677 123.049 120.300 0.120 0.000 2.331 59 Y HA 0.276 4.826 4.550 0.000 0.000 0.338 59 Y C -0.254 175.692 175.900 0.078 0.000 0.976 59 Y CA -0.849 57.323 58.100 0.120 0.000 1.137 59 Y CB 1.285 39.799 38.460 0.090 0.000 1.172 59 Y HN 0.587 nan 8.280 nan 0.000 0.478 60 D N 2.361 122.875 120.400 0.191 0.000 2.225 60 D HA 0.207 4.847 4.640 0.000 0.000 0.249 60 D C -0.064 176.306 176.300 0.117 0.000 1.052 60 D CA -0.217 53.857 54.000 0.123 0.000 0.909 60 D CB 1.203 42.050 40.800 0.079 0.000 1.186 60 D HN 0.400 nan 8.370 nan 0.000 0.431 61 Q N -0.026 119.824 119.800 0.084 0.000 2.468 61 Q HA -0.143 4.197 4.340 0.000 0.000 0.289 61 Q C -0.912 175.129 176.000 0.067 0.000 1.299 61 Q CA 0.453 56.295 55.803 0.066 0.000 0.838 61 Q CB -1.057 27.715 28.738 0.058 0.000 1.195 61 Q HN 0.428 nan 8.270 nan 0.000 0.456 62 I N 0.599 121.210 120.570 0.069 0.000 2.396 62 I HA 0.203 4.373 4.170 0.000 0.000 0.292 62 I C 0.918 177.049 176.117 0.024 0.000 0.999 62 I CA -0.885 60.442 61.300 0.044 0.000 1.310 62 I CB 0.820 38.837 38.000 0.027 0.000 1.404 62 I HN 0.109 nan 8.210 nan 0.000 0.496 63 I N 7.369 127.947 120.570 0.012 0.000 2.441 63 I HA 0.304 4.474 4.170 0.000 0.000 0.287 63 I C 0.105 176.221 176.117 -0.001 0.000 1.049 63 I CA 0.291 61.597 61.300 0.009 0.000 1.381 63 I CB 0.648 38.653 38.000 0.007 0.000 1.409 63 I HN 0.378 nan 8.210 nan 0.000 0.523 64 I N 5.916 126.490 120.570 0.007 0.000 2.752 64 I HA 0.402 4.572 4.170 0.000 0.000 0.295 64 I C -1.208 174.919 176.117 0.017 0.000 1.219 64 I CA -0.481 60.821 61.300 0.003 0.000 1.030 64 I CB 1.805 39.805 38.000 -0.000 0.000 1.259 64 I HN 0.587 nan 8.210 nan 0.000 0.423 65 E N 6.963 127.173 120.200 0.017 0.000 2.199 65 E HA 0.600 4.950 4.350 0.000 0.000 0.269 65 E C -1.644 174.978 176.600 0.038 0.000 0.899 65 E CA -0.710 55.710 56.400 0.034 0.000 0.772 65 E CB 1.787 31.502 29.700 0.024 0.000 1.155 65 E HN 0.537 nan 8.360 nan 0.000 0.408 66 I N 3.731 124.341 120.570 0.066 0.000 2.448 66 I HA 0.348 4.518 4.170 0.000 0.000 0.281 66 I C 0.106 176.285 176.117 0.104 0.000 1.027 66 I CA -0.469 60.864 61.300 0.056 0.000 1.111 66 I CB 1.800 39.814 38.000 0.023 0.000 1.236 66 I HN 0.790 nan 8.210 nan 0.000 0.452 67 A N 4.733 127.599 122.820 0.077 0.000 2.704 67 A HA -0.070 4.250 4.320 0.000 0.000 0.299 67 A C 1.574 179.241 177.584 0.139 0.000 1.507 67 A CA 1.077 53.172 52.037 0.097 0.000 0.776 67 A CB -1.807 17.250 19.000 0.096 0.000 1.027 67 A HN 1.892 nan 8.150 nan 0.000 0.475 68 G N -2.331 106.518 108.800 0.082 0.000 2.205 68 G HA2 -0.282 3.678 3.960 0.000 0.000 0.261 68 G HA3 -0.282 3.678 3.960 0.000 0.000 0.261 68 G C -0.015 174.866 174.900 -0.031 0.000 0.980 68 G CA 0.991 46.101 45.100 0.016 0.000 0.632 68 G HN 1.675 nan 8.290 nan 0.000 0.533 69 H N 1.330 120.400 119.070 0.000 0.000 2.723 69 H HA 0.503 5.060 4.556 0.001 0.000 0.294 69 H C 0.528 175.857 175.328 0.000 0.000 1.079 69 H CA 0.097 56.145 56.048 0.001 0.000 1.411 69 H CB 0.726 30.489 29.762 0.001 0.000 1.439 69 H HN 0.237 nan 8.280 nan 0.000 0.474 70 K N 2.772 123.217 120.400 0.074 0.000 2.312 70 K HA 0.583 4.903 4.320 0.000 0.000 0.287 70 K C -0.383 176.254 176.600 0.061 0.000 1.062 70 K CA -0.438 55.879 56.287 0.050 0.000 0.934 70 K CB 1.163 33.674 32.500 0.018 0.000 1.027 70 K HN 0.600 nan 8.250 nan 0.000 0.478 71 A N 3.787 126.638 122.820 0.050 0.000 2.435 71 A HA 0.807 5.127 4.320 0.000 0.000 0.296 71 A C -0.875 176.727 177.584 0.030 0.000 1.147 71 A CA -0.902 51.161 52.037 0.043 0.000 0.775 71 A CB 1.031 20.056 19.000 0.041 0.000 1.340 71 A HN 0.690 nan 8.150 nan 0.000 0.427 72 I N 0.662 121.249 120.570 0.029 0.000 2.534 72 I HA 0.544 4.714 4.170 0.000 0.000 0.286 72 I C -0.173 175.961 176.117 0.030 0.000 1.094 72 I CA -0.079 61.237 61.300 0.028 0.000 1.055 72 I CB 1.775 39.791 38.000 0.028 0.000 1.225 72 I HN 0.592 nan 8.210 nan 0.000 0.435 73 S N 2.770 118.490 115.700 0.034 0.000 2.757 73 S HA 0.527 4.997 4.470 0.000 0.000 0.285 73 S C -0.821 173.811 174.600 0.052 0.000 1.196 73 S CA -0.373 57.849 58.200 0.037 0.000 0.856 73 S CB 2.063 65.280 63.200 0.028 0.000 1.212 73 S HN 0.520 nan 8.310 nan 0.000 0.516 74 T N 1.737 116.324 114.554 0.056 0.000 2.832 74 T HA 0.558 4.909 4.350 0.000 0.000 0.296 74 T C -0.808 173.937 174.700 0.076 0.000 0.968 74 T CA -0.183 61.964 62.100 0.077 0.000 1.107 74 T CB 0.731 69.640 68.868 0.068 0.000 0.916 74 T HN 0.392 nan 8.240 nan 0.000 0.517 75 V N 5.074 125.054 119.914 0.109 0.000 2.531 75 V HA 0.433 4.553 4.120 0.000 0.000 0.301 75 V C -0.246 175.938 176.094 0.149 0.000 1.034 75 V CA -0.911 61.443 62.300 0.090 0.000 0.865 75 V CB 1.699 33.546 31.823 0.041 0.000 0.995 75 V HN 0.722 nan 8.190 nan 0.000 0.424 76 L N 4.885 126.169 121.223 0.102 0.000 2.307 76 L HA 0.708 5.048 4.340 0.000 0.000 0.282 76 L C -0.675 176.243 176.870 0.079 0.000 1.051 76 L CA -0.806 54.099 54.840 0.108 0.000 0.804 76 L CB 1.807 43.906 42.059 0.066 0.000 1.197 76 L HN 0.337 nan 8.230 nan 0.000 0.431 77 V N 1.835 121.801 119.914 0.087 0.000 2.444 77 V HA 0.922 5.043 4.120 0.000 0.000 0.294 77 V C 0.302 176.387 176.094 -0.016 0.000 1.022 77 V CA -0.269 62.046 62.300 0.025 0.000 0.850 77 V CB 1.309 33.148 31.823 0.027 0.000 0.992 77 V HN 1.020 nan 8.190 nan 0.000 0.426 78 G N 5.039 113.825 108.800 -0.023 0.000 2.428 78 G HA2 0.496 4.456 3.960 0.000 0.000 0.304 78 G HA3 0.496 4.456 3.960 0.000 0.000 0.304 78 G C -3.189 171.699 174.900 -0.020 0.000 1.303 78 G CA -0.583 44.501 45.100 -0.028 0.000 0.825 78 G HN 0.374 nan 8.290 nan 0.000 0.484 79 P HA 0.198 nan 4.420 nan 0.000 0.218 79 P C 0.217 177.511 177.300 -0.009 0.000 1.793 79 P CA 0.189 63.282 63.100 -0.012 0.000 0.941 79 P CB -0.023 31.673 31.700 -0.006 0.000 1.919 80 T N 2.055 116.601 114.554 -0.012 0.000 2.907 80 T HA 0.246 4.596 4.350 0.000 0.000 0.298 80 T C -1.251 173.441 174.700 -0.014 0.000 1.017 80 T CA -1.775 60.316 62.100 -0.014 0.000 1.118 80 T CB 0.562 69.422 68.868 -0.015 0.000 0.948 80 T HN 0.044 nan 8.240 nan 0.000 0.531 81 P HA 0.138 nan 4.420 nan 0.000 0.229 81 P C 0.058 177.350 177.300 -0.013 0.000 1.160 81 P CA 0.348 63.440 63.100 -0.013 0.000 0.777 81 P CB 0.179 31.871 31.700 -0.014 0.000 0.814 82 V N -0.387 119.518 119.914 -0.015 0.000 3.012 82 V HA 0.393 4.514 4.120 0.000 0.000 0.307 82 V C -1.413 174.672 176.094 -0.015 0.000 1.166 82 V CA -1.157 61.134 62.300 -0.014 0.000 0.974 82 V CB 2.199 34.014 31.823 -0.014 0.000 1.040 82 V HN -0.215 nan 8.190 nan 0.000 0.428 83 N N 5.100 123.792 118.700 -0.015 0.000 2.468 83 N HA 0.417 5.157 4.740 0.000 0.000 0.265 83 N C -0.712 174.789 175.510 -0.014 0.000 1.199 83 N CA 0.387 53.428 53.050 -0.015 0.000 0.928 83 N CB 0.911 39.388 38.487 -0.016 0.000 1.059 83 N HN 0.625 nan 8.380 nan 0.000 0.467 84 I N 3.098 123.660 120.570 -0.014 0.000 2.436 84 I HA 0.281 4.452 4.170 0.000 0.000 0.289 84 I C -0.344 175.765 176.117 -0.012 0.000 1.010 84 I CA -0.758 60.534 61.300 -0.014 0.000 1.098 84 I CB 1.675 39.665 38.000 -0.016 0.000 1.266 84 I HN 0.155 nan 8.210 nan 0.000 0.434 85 I N 5.647 126.209 120.570 -0.014 0.000 2.307 85 I HA 0.384 4.554 4.170 0.000 0.000 0.289 85 I C 0.834 176.942 176.117 -0.015 0.000 1.021 85 I CA -0.007 61.285 61.300 -0.013 0.000 1.224 85 I CB 0.428 38.418 38.000 -0.016 0.000 1.376 85 I HN 0.615 nan 8.210 nan 0.000 0.470 86 G N 5.724 114.518 108.800 -0.011 0.000 2.568 86 G HA2 0.389 4.350 3.960 0.000 0.000 0.293 86 G HA3 0.389 4.350 3.960 0.000 0.000 0.293 86 G C 0.856 175.749 174.900 -0.011 0.000 1.347 86 G CA -0.532 44.562 45.100 -0.011 0.000 1.039 86 G HN 0.543 nan 8.290 nan 0.000 0.523 87 R N 0.168 120.662 120.500 -0.009 0.000 2.152 87 R HA -0.121 4.219 4.340 0.000 0.000 0.232 87 R C 2.358 178.654 176.300 -0.007 0.000 1.117 87 R CA 1.379 57.473 56.100 -0.009 0.000 0.981 87 R CB -0.156 30.141 30.300 -0.006 0.000 0.870 87 R HN 0.685 nan 8.270 nan 0.000 0.451 88 N N 1.135 119.835 118.700 -0.001 0.000 2.223 88 N HA -0.191 4.549 4.740 0.000 0.000 0.185 88 N C 1.595 177.104 175.510 -0.001 0.000 1.016 88 N CA 1.414 54.466 53.050 0.003 0.000 0.863 88 N CB -0.285 38.209 38.487 0.012 0.000 0.983 88 N HN 0.284 nan 8.380 nan 0.000 0.429 89 L N -0.108 121.111 121.223 -0.007 0.000 2.408 89 L HA 0.218 4.559 4.340 0.000 0.000 0.215 89 L C 2.420 179.269 176.870 -0.035 0.000 1.081 89 L CA -0.002 54.829 54.840 -0.015 0.000 0.840 89 L CB -0.089 41.964 42.059 -0.010 0.000 1.002 89 L HN -0.004 nan 8.230 nan 0.000 0.468 90 L N -0.123 121.079 121.223 -0.035 0.000 2.079 90 L HA -0.206 4.135 4.340 0.000 0.000 0.210 90 L C 2.799 179.638 176.870 -0.052 0.000 1.081 90 L CA 1.959 56.769 54.840 -0.050 0.000 0.752 90 L CB -1.062 40.975 42.059 -0.037 0.000 0.896 90 L HN 0.446 nan 8.230 nan 0.000 0.433 91 T N -3.421 111.114 114.554 -0.032 0.000 2.788 91 T HA -0.239 4.111 4.350 0.000 0.000 0.268 91 T C 1.797 176.480 174.700 -0.029 0.000 1.044 91 T CA 1.061 63.146 62.100 -0.025 0.000 1.139 91 T CB -0.288 68.573 68.868 -0.012 0.000 0.867 91 T HN 0.357 nan 8.240 nan 0.000 0.454 92 Q N 0.806 120.590 119.800 -0.028 0.000 2.167 92 Q HA 0.094 4.435 4.340 0.000 0.000 0.202 92 Q C 2.321 178.296 176.000 -0.043 0.000 0.970 92 Q CA 1.319 57.112 55.803 -0.017 0.000 0.855 92 Q CB -0.345 28.393 28.738 -0.000 0.000 0.911 92 Q HN 0.857 nan 8.270 nan 0.000 0.438 93 I N -4.186 116.310 120.570 -0.123 0.000 3.793 93 I HA 0.332 4.502 4.170 0.000 0.000 0.315 93 I C 0.809 176.787 176.117 -0.232 0.000 1.275 93 I CA 0.573 61.683 61.300 -0.316 0.000 1.214 93 I CB -0.052 37.620 38.000 -0.547 0.000 1.018 93 I HN 0.144 nan 8.210 nan 0.000 0.439 94 G N 1.834 110.572 108.800 -0.103 0.000 2.160 94 G HA2 -0.212 3.749 3.960 0.000 0.000 0.244 94 G HA3 -0.212 3.749 3.960 0.000 0.000 0.244 94 G C 0.340 175.205 174.900 -0.058 0.000 1.022 94 G CA 0.069 45.136 45.100 -0.056 0.000 0.741 94 G HN 0.940 nan 8.290 nan 0.000 0.508 95 A N -0.033 122.744 122.820 -0.072 0.000 2.371 95 A HA 0.837 5.158 4.320 0.000 0.000 0.257 95 A C 0.811 178.377 177.584 -0.030 0.000 1.089 95 A CA 1.061 53.066 52.037 -0.053 0.000 0.794 95 A CB 0.558 19.523 19.000 -0.059 0.000 1.029 95 A HN 1.883 nan 8.150 nan 0.000 0.488 96 T N -0.471 114.072 114.554 -0.019 0.000 2.906 96 T HA 0.576 4.927 4.350 0.000 0.000 0.295 96 T C -0.857 173.845 174.700 0.004 0.000 1.061 96 T CA -0.659 61.435 62.100 -0.009 0.000 1.000 96 T CB 1.190 70.051 68.868 -0.012 0.000 1.103 96 T HN 0.783 nan 8.240 nan 0.000 0.486 97 L N 2.244 123.481 121.223 0.023 0.000 2.287 97 L HA 0.561 4.901 4.340 0.000 0.000 0.287 97 L C -0.708 176.214 176.870 0.087 0.000 1.022 97 L CA -0.370 54.506 54.840 0.061 0.000 0.814 97 L CB 0.661 42.767 42.059 0.079 0.000 1.217 97 L HN 0.805 nan 8.230 nan 0.000 0.420 98 N N 5.496 124.253 118.700 0.094 0.000 2.314 98 N HA 0.732 5.472 4.740 0.000 0.000 0.294 98 N C -1.405 174.206 175.510 0.168 0.000 1.029 98 N CA -0.484 52.592 53.050 0.044 0.000 0.845 98 N CB 1.773 40.262 38.487 0.002 0.000 1.321 98 N HN 0.505 nan 8.380 nan 0.000 0.481 99 F N 0.000 119.933 119.950 -0.028 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 99 F CB 0.000 38.977 39.000 -0.038 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574