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 2dwn_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPVAHVALPV PLPRTFDYLL PEGMTVKAGC RVRVPFGKQQ ERIGIVVSVS DATA SEQUENCE DASELPLNEL KAVVEVLDSE PVFTHSVWRL LLWAADYYHH PIGDVLFHAL DATA SEQUENCE PILL 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 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 P HA 0.095 nan 4.420 nan 0.000 0.212 2 P C 0.095 177.360 177.300 -0.059 0.000 1.179 2 P CA 1.031 64.113 63.100 -0.030 0.000 0.898 2 P CB -0.328 31.361 31.700 -0.019 0.000 0.775 3 V N -1.390 118.472 119.914 -0.085 0.000 2.732 3 V HA 0.704 4.824 4.120 0.000 0.000 0.297 3 V C -0.111 175.815 176.094 -0.280 0.000 1.060 3 V CA -0.862 61.332 62.300 -0.176 0.000 1.038 3 V CB 0.514 32.217 31.823 -0.199 0.000 1.003 3 V HN 0.452 nan 8.190 nan 0.000 0.481 4 A N 3.527 126.156 122.820 -0.319 0.000 2.335 4 A HA 0.626 4.946 4.320 0.000 0.000 0.304 4 A C -0.449 176.930 177.584 -0.342 0.000 1.118 4 A CA -0.661 51.209 52.037 -0.278 0.000 0.757 4 A CB 0.660 19.589 19.000 -0.118 0.000 1.188 4 A HN 0.990 nan 8.150 nan 0.000 0.460 5 H N 2.660 121.736 119.070 0.009 0.000 2.872 5 H HA 0.312 4.868 4.556 0.000 0.000 0.273 5 H C -0.259 175.074 175.328 0.009 0.000 1.205 5 H CA 0.044 56.100 56.048 0.012 0.000 1.342 5 H CB 0.402 30.174 29.762 0.016 0.000 1.469 5 H HN 0.329 nan 8.280 nan 0.000 0.487 6 V N 2.113 122.065 119.914 0.064 0.000 2.617 6 V HA 0.497 4.617 4.120 0.000 0.000 0.298 6 V C 0.645 176.766 176.094 0.045 0.000 1.048 6 V CA -0.891 61.434 62.300 0.041 0.000 0.964 6 V CB 1.649 33.477 31.823 0.010 0.000 1.004 6 V HN 0.822 nan 8.190 nan 0.000 0.466 7 A N 4.969 127.809 122.820 0.034 0.000 2.317 7 A HA 0.890 5.210 4.320 0.000 0.000 0.327 7 A C -0.882 176.711 177.584 0.015 0.000 1.178 7 A CA -0.482 51.572 52.037 0.028 0.000 0.817 7 A CB 0.587 19.604 19.000 0.027 0.000 1.189 7 A HN 0.754 nan 8.150 nan 0.000 0.489 8 L N 2.168 123.397 121.223 0.011 0.000 2.370 8 L HA 0.447 4.787 4.340 0.000 0.000 0.266 8 L C -2.126 174.744 176.870 0.000 0.000 1.002 8 L CA -1.833 53.009 54.840 0.002 0.000 0.818 8 L CB 2.415 44.472 42.059 -0.004 0.000 1.325 8 L HN 0.461 nan 8.230 nan 0.000 0.418 9 P HA 0.065 nan 4.420 nan 0.000 0.261 9 P C 0.077 177.371 177.300 -0.010 0.000 1.650 9 P CA -0.011 63.087 63.100 -0.004 0.000 0.846 9 P CB -0.176 31.521 31.700 -0.005 0.000 1.758 10 V N 1.556 121.464 119.914 -0.011 0.000 3.098 10 V HA -0.103 4.018 4.120 0.000 0.000 0.298 10 V C -0.977 175.103 176.094 -0.024 0.000 1.200 10 V CA -0.477 61.812 62.300 -0.020 0.000 1.321 10 V CB -0.373 31.437 31.823 -0.022 0.000 0.947 10 V HN 0.324 nan 8.190 nan 0.000 0.513 11 P HA -0.011 nan 4.420 nan 0.000 0.282 11 P C 0.899 178.176 177.300 -0.039 0.000 1.273 11 P CA -0.156 62.923 63.100 -0.034 0.000 0.809 11 P CB 0.339 32.019 31.700 -0.033 0.000 1.246 12 L N -0.384 120.812 121.223 -0.045 0.000 2.116 12 L HA 0.143 4.483 4.340 0.000 0.000 0.200 12 L C -1.159 175.689 176.870 -0.036 0.000 1.084 12 L CA 0.502 55.309 54.840 -0.054 0.000 0.766 12 L CB -1.304 40.711 42.059 -0.073 0.000 0.930 12 L HN 0.277 nan 8.230 nan 0.000 0.453 13 P HA 0.089 nan 4.420 nan 0.000 0.244 13 P C -0.875 176.418 177.300 -0.011 0.000 1.769 13 P CA 0.099 63.196 63.100 -0.006 0.000 1.102 13 P CB -0.145 31.561 31.700 0.010 0.000 1.937 14 R N 3.108 123.595 120.500 -0.021 0.000 2.272 14 R HA 0.241 4.581 4.340 0.000 0.000 0.334 14 R C -0.104 176.147 176.300 -0.081 0.000 1.117 14 R CA 0.285 56.341 56.100 -0.075 0.000 0.966 14 R CB -0.013 30.240 30.300 -0.079 0.000 1.049 14 R HN 0.352 nan 8.270 nan 0.000 0.477 15 T N 0.145 114.638 114.554 -0.101 0.000 2.858 15 T HA 0.604 4.954 4.350 0.000 0.000 0.285 15 T C -0.378 174.223 174.700 -0.164 0.000 1.052 15 T CA -0.700 61.410 62.100 0.017 0.000 1.009 15 T CB 1.137 70.102 68.868 0.162 0.000 1.241 15 T HN 0.197 nan 8.240 nan 0.000 0.542 16 F N -0.015 120.037 119.950 0.169 0.000 2.556 16 F HA 0.602 5.130 4.527 0.000 0.000 0.327 16 F C 0.117 176.032 175.800 0.192 0.000 1.059 16 F CA -1.186 56.917 58.000 0.171 0.000 0.953 16 F CB 1.314 40.505 39.000 0.318 0.000 1.227 16 F HN 0.476 nan 8.300 nan 0.000 0.478 17 D N 0.603 121.100 120.400 0.163 0.000 2.256 17 D HA 0.361 5.001 4.640 0.000 0.000 0.246 17 D C -1.450 174.717 176.300 -0.223 0.000 1.042 17 D CA -0.171 53.870 54.000 0.069 0.000 0.841 17 D CB 2.053 42.846 40.800 -0.010 0.000 1.223 17 D HN 0.368 nan 8.370 nan 0.000 0.470 18 Y N 0.693 121.043 120.300 0.082 0.000 2.307 18 Y HA 0.162 4.712 4.550 0.000 0.000 0.323 18 Y C -0.156 175.772 175.900 0.046 0.000 1.100 18 Y CA -1.104 57.034 58.100 0.063 0.000 1.140 18 Y CB 1.462 39.963 38.460 0.068 0.000 1.159 18 Y HN 0.211 nan 8.280 nan 0.000 0.436 19 L N 4.458 125.749 121.223 0.114 0.000 2.601 19 L HA 0.052 4.392 4.340 0.000 0.000 0.277 19 L C -0.486 176.442 176.870 0.096 0.000 1.219 19 L CA 0.576 55.465 54.840 0.082 0.000 0.915 19 L CB -0.009 42.079 42.059 0.049 0.000 1.160 19 L HN 0.695 nan 8.230 nan 0.000 0.494 20 L N 7.804 129.072 121.223 0.075 0.000 2.380 20 L HA 0.346 4.686 4.340 0.000 0.000 0.273 20 L C -1.825 175.072 176.870 0.045 0.000 1.138 20 L CA -1.626 53.251 54.840 0.061 0.000 0.832 20 L CB 0.849 42.936 42.059 0.047 0.000 1.124 20 L HN 0.657 nan 8.230 nan 0.000 0.454 21 P HA 0.052 nan 4.420 nan 0.000 0.274 21 P C -0.989 176.325 177.300 0.022 0.000 1.237 21 P CA -0.427 62.691 63.100 0.031 0.000 0.793 21 P CB 0.480 32.197 31.700 0.028 0.000 0.977 22 E N 0.985 121.196 120.200 0.019 0.000 2.384 22 E HA 0.197 4.548 4.350 0.000 0.000 0.266 22 E C 0.927 177.534 176.600 0.012 0.000 1.012 22 E CA 0.537 56.946 56.400 0.014 0.000 0.901 22 E CB -0.353 29.355 29.700 0.013 0.000 0.967 22 E HN 0.734 nan 8.360 nan 0.000 0.435 23 G N 4.230 113.035 108.800 0.009 0.000 2.175 23 G HA2 -0.329 3.631 3.960 0.000 0.000 0.265 23 G HA3 -0.329 3.631 3.960 0.000 0.000 0.265 23 G C 0.258 175.162 174.900 0.006 0.000 0.979 23 G CA 0.663 45.767 45.100 0.007 0.000 0.663 23 G HN 0.556 nan 8.290 nan 0.000 0.533 24 M N 2.182 121.787 119.600 0.009 0.000 2.208 24 M HA 0.470 4.950 4.480 0.000 0.000 0.352 24 M C 0.186 176.490 176.300 0.006 0.000 1.137 24 M CA -0.202 55.103 55.300 0.008 0.000 1.091 24 M CB 0.832 33.440 32.600 0.013 0.000 1.309 24 M HN 0.088 nan 8.290 nan 0.000 0.408 25 T N 4.881 119.436 114.554 0.001 0.000 2.738 25 T HA 0.555 4.905 4.350 0.000 0.000 0.298 25 T C -0.745 173.949 174.700 -0.010 0.000 0.962 25 T CA -0.535 61.564 62.100 -0.003 0.000 0.972 25 T CB 0.127 68.992 68.868 -0.004 0.000 0.928 25 T HN 0.574 nan 8.240 nan 0.000 0.474 26 V N 3.485 123.393 119.914 -0.011 0.000 2.914 26 V HA 0.905 5.026 4.120 0.000 0.000 0.314 26 V C -0.767 175.305 176.094 -0.037 0.000 1.084 26 V CA -1.160 61.126 62.300 -0.023 0.000 0.963 26 V CB 1.946 33.760 31.823 -0.015 0.000 1.025 26 V HN 1.001 nan 8.190 nan 0.000 0.432 27 K N 3.105 123.465 120.400 -0.066 0.000 2.349 27 K HA 0.944 5.265 4.320 0.000 0.000 0.243 27 K C -0.165 176.341 176.600 -0.158 0.000 1.058 27 K CA -0.504 55.724 56.287 -0.099 0.000 0.871 27 K CB 1.975 34.409 32.500 -0.111 0.000 1.337 27 K HN 1.278 nan 8.250 nan 0.000 0.469 28 A N -0.140 122.542 122.820 -0.230 0.000 2.511 28 A HA 0.435 4.755 4.320 0.000 0.000 0.242 28 A C 1.166 178.372 177.584 -0.629 0.000 1.069 28 A CA 0.830 52.630 52.037 -0.394 0.000 0.763 28 A CB -1.122 17.613 19.000 -0.442 0.000 1.001 28 A HN 1.318 nan 8.150 nan 0.000 0.498 29 G N 0.328 108.719 108.800 -0.682 0.000 2.213 29 G HA2 -0.225 3.736 3.960 0.000 0.000 0.236 29 G HA3 -0.225 3.736 3.960 0.000 0.000 0.236 29 G C 0.277 175.145 174.900 -0.053 0.000 0.991 29 G CA 0.092 44.895 45.100 -0.495 0.000 0.629 29 G HN 1.157 nan 8.290 nan 0.000 0.517 30 C N 2.834 122.070 119.300 -0.106 0.000 2.347 30 C HA 0.642 5.103 4.460 0.000 0.000 0.353 30 C C 1.165 176.151 174.990 -0.008 0.000 1.273 30 C CA -0.944 58.045 59.018 -0.049 0.000 1.861 30 C CB 0.199 27.899 27.740 -0.066 0.000 2.420 30 C HN 0.490 nan 8.230 nan 0.000 0.542 31 R N 1.955 122.459 120.500 0.007 0.000 2.590 31 R HA 0.465 4.805 4.340 0.000 0.000 0.274 31 R C -0.297 176.013 176.300 0.018 0.000 1.061 31 R CA -0.022 56.099 56.100 0.034 0.000 1.081 31 R CB 0.287 30.613 30.300 0.042 0.000 0.984 31 R HN 0.699 nan 8.270 nan 0.000 0.448 32 V N -0.372 119.556 119.914 0.023 0.000 2.808 32 V HA 0.461 4.581 4.120 0.000 0.000 0.308 32 V C -0.522 175.553 176.094 -0.032 0.000 1.099 32 V CA -1.270 61.025 62.300 -0.008 0.000 0.920 32 V CB 1.941 33.753 31.823 -0.018 0.000 1.014 32 V HN 0.806 nan 8.190 nan 0.000 0.425 33 R N 3.141 123.617 120.500 -0.040 0.000 2.234 33 R HA 0.738 5.078 4.340 0.000 0.000 0.324 33 R C -0.623 175.617 176.300 -0.100 0.000 1.054 33 R CA -0.107 55.959 56.100 -0.058 0.000 0.912 33 R CB 1.289 31.569 30.300 -0.033 0.000 1.030 33 R HN 1.234 nan 8.270 nan 0.000 0.455 34 V N 2.146 121.960 119.914 -0.168 0.000 2.876 34 V HA 0.680 4.800 4.120 0.000 0.000 0.312 34 V C -2.577 173.466 176.094 -0.084 0.000 1.085 34 V CA -2.718 59.426 62.300 -0.259 0.000 0.945 34 V CB 1.844 33.114 31.823 -0.921 0.000 1.017 34 V HN 0.748 nan 8.190 nan 0.000 0.428 35 P HA 0.209 nan 4.420 nan 0.000 0.271 35 P C -1.230 176.233 177.300 0.272 0.000 1.216 35 P CA 0.235 63.436 63.100 0.170 0.000 0.771 35 P CB 0.584 32.391 31.700 0.179 0.000 0.864 36 F N 3.264 123.236 119.950 0.037 0.000 2.359 36 F HA 0.465 4.992 4.527 0.000 0.000 0.369 36 F C 1.089 176.910 175.800 0.034 0.000 1.084 36 F CA 0.648 58.661 58.000 0.021 0.000 1.096 36 F CB 0.511 39.479 39.000 -0.053 0.000 1.335 36 F HN 0.735 nan 8.300 nan 0.000 0.457 37 G N 4.724 113.479 108.800 -0.074 0.000 2.578 37 G HA2 -0.383 3.577 3.960 0.000 0.000 0.284 37 G HA3 -0.383 3.577 3.960 0.000 0.000 0.284 37 G C 0.049 174.971 174.900 0.038 0.000 1.283 37 G CA 0.016 45.089 45.100 -0.044 0.000 0.944 37 G HN 0.819 nan 8.290 nan 0.000 0.558 38 K N 0.929 121.351 120.400 0.037 0.000 2.079 38 K HA 0.364 4.684 4.320 0.000 0.000 0.255 38 K C 0.489 177.127 176.600 0.062 0.000 1.114 38 K CA 1.134 57.447 56.287 0.042 0.000 1.056 38 K CB -0.328 32.193 32.500 0.034 0.000 1.176 38 K HN 0.752 nan 8.250 nan 0.000 0.353 39 Q N 1.855 121.695 119.800 0.067 0.000 2.534 39 Q HA 0.041 4.381 4.340 0.000 0.000 0.335 39 Q C -1.391 174.647 176.000 0.065 0.000 0.636 39 Q CA -0.639 55.206 55.803 0.069 0.000 1.083 39 Q CB 0.561 29.358 28.738 0.098 0.000 1.144 39 Q HN 0.475 nan 8.270 nan 0.000 0.472 40 Q N 0.274 120.112 119.800 0.063 0.000 2.873 40 Q HA 0.384 4.725 4.340 0.000 0.000 0.297 40 Q C -1.352 174.676 176.000 0.047 0.000 1.064 40 Q CA -0.699 55.132 55.803 0.046 0.000 0.816 40 Q CB 0.919 29.670 28.738 0.023 0.000 1.481 40 Q HN 0.351 nan 8.270 nan 0.000 0.488 41 E N 1.193 121.406 120.200 0.021 0.000 2.485 41 E HA 0.046 4.396 4.350 0.000 0.000 0.266 41 E C -0.523 176.053 176.600 -0.040 0.000 1.137 41 E CA 0.663 57.062 56.400 -0.001 0.000 1.010 41 E CB 0.281 29.974 29.700 -0.012 0.000 0.986 41 E HN 0.334 nan 8.360 nan 0.000 0.460 42 R N 0.190 120.650 120.500 -0.067 0.000 2.907 42 R HA 0.268 4.608 4.340 0.000 0.000 0.246 42 R C -0.575 175.655 176.300 -0.118 0.000 1.082 42 R CA -0.492 55.526 56.100 -0.135 0.000 1.003 42 R CB 1.014 31.161 30.300 -0.255 0.000 1.261 42 R HN 0.410 nan 8.270 nan 0.000 0.474 43 I N 1.813 122.321 120.570 -0.103 0.000 2.634 43 I HA 0.343 4.514 4.170 0.000 0.000 0.284 43 I C 0.970 177.111 176.117 0.040 0.000 1.124 43 I CA 0.433 61.719 61.300 -0.024 0.000 1.417 43 I CB 1.047 39.063 38.000 0.027 0.000 1.396 43 I HN 0.737 nan 8.210 nan 0.000 0.571 44 G N 6.280 115.162 108.800 0.138 0.000 2.695 44 G HA2 0.719 4.680 3.960 0.000 0.000 0.290 44 G HA3 0.719 4.680 3.960 0.000 0.000 0.290 44 G C -1.207 173.843 174.900 0.252 0.000 1.410 44 G CA -0.613 44.669 45.100 0.304 0.000 0.844 44 G HN 0.449 nan 8.290 nan 0.000 0.478 45 I N 1.001 121.701 120.570 0.216 0.000 2.389 45 I HA 0.271 4.441 4.170 0.000 0.000 0.288 45 I C -0.134 176.034 176.117 0.086 0.000 0.999 45 I CA -1.000 60.329 61.300 0.047 0.000 1.129 45 I CB 2.051 39.956 38.000 -0.159 0.000 1.288 45 I HN 0.049 nan 8.210 nan 0.000 0.444 46 V N 7.284 127.229 119.914 0.051 0.000 2.479 46 V HA 0.015 4.135 4.120 0.000 0.000 0.281 46 V C 0.992 177.114 176.094 0.047 0.000 1.031 46 V CA 0.132 62.463 62.300 0.051 0.000 1.038 46 V CB 1.329 33.154 31.823 0.004 0.000 0.981 46 V HN 0.640 nan 8.190 nan 0.000 0.478 47 V N 3.376 123.373 119.914 0.138 0.000 2.672 47 V HA 0.140 4.260 4.120 0.000 0.000 0.242 47 V C 0.873 177.066 176.094 0.166 0.000 1.059 47 V CA 1.179 63.627 62.300 0.247 0.000 1.081 47 V CB 0.781 32.759 31.823 0.259 0.000 0.752 47 V HN 0.797 nan 8.190 nan 0.000 0.472 48 S N -0.837 114.930 115.700 0.112 0.000 2.588 48 S HA 0.651 5.121 4.470 0.000 0.000 0.275 48 S C -1.326 173.309 174.600 0.058 0.000 1.130 48 S CA -0.445 57.802 58.200 0.079 0.000 0.855 48 S CB 2.288 65.541 63.200 0.089 0.000 1.116 48 S HN -0.043 nan 8.310 nan 0.000 0.472 49 V N 3.834 123.771 119.914 0.039 0.000 2.383 49 V HA 0.398 4.519 4.120 0.000 0.000 0.264 49 V C 0.619 176.733 176.094 0.033 0.000 1.001 49 V CA -0.436 61.884 62.300 0.034 0.000 0.828 49 V CB -0.020 31.812 31.823 0.015 0.000 1.069 49 V HN 0.912 nan 8.190 nan 0.000 0.451 50 S N 1.505 117.228 115.700 0.039 0.000 2.477 50 S HA 0.401 4.872 4.470 0.000 0.000 0.261 50 S C 0.188 174.804 174.600 0.027 0.000 1.197 50 S CA -0.137 58.082 58.200 0.031 0.000 1.015 50 S CB 1.085 64.303 63.200 0.031 0.000 1.077 50 S HN 0.545 nan 8.310 nan 0.000 0.505 51 D N 0.114 120.527 120.400 0.022 0.000 2.602 51 D HA 0.467 5.107 4.640 0.000 0.000 0.265 51 D C -0.729 175.579 176.300 0.014 0.000 1.454 51 D CA 0.080 54.091 54.000 0.018 0.000 0.795 51 D CB 0.880 41.688 40.800 0.015 0.000 1.140 51 D HN 0.680 nan 8.370 nan 0.000 0.486 52 A N 0.384 123.213 122.820 0.015 0.000 2.408 52 A HA 0.615 4.935 4.320 0.000 0.000 0.295 52 A C -0.760 176.829 177.584 0.008 0.000 1.040 52 A CA -0.507 51.535 52.037 0.010 0.000 0.707 52 A CB 2.065 21.070 19.000 0.008 0.000 1.235 52 A HN -0.069 nan 8.150 nan 0.000 0.418 53 S N 0.236 115.937 115.700 0.002 0.000 2.568 53 S HA 0.396 4.867 4.470 0.000 0.000 0.302 53 S C 0.885 175.477 174.600 -0.013 0.000 1.082 53 S CA -0.094 58.103 58.200 -0.005 0.000 1.009 53 S CB 1.623 64.817 63.200 -0.010 0.000 1.069 53 S HN 0.818 nan 8.310 nan 0.000 0.500 54 E N 1.677 121.865 120.200 -0.020 0.000 2.150 54 E HA -0.046 4.304 4.350 0.000 0.000 0.193 54 E C -0.283 176.301 176.600 -0.027 0.000 0.985 54 E CA 0.962 57.347 56.400 -0.025 0.000 0.814 54 E CB 0.088 29.767 29.700 -0.034 0.000 0.752 54 E HN 0.481 nan 8.360 nan 0.000 0.466 55 L N 0.456 121.660 121.223 -0.031 0.000 2.304 55 L HA 0.411 4.752 4.340 0.000 0.000 0.268 55 L C -2.211 174.644 176.870 -0.026 0.000 1.010 55 L CA -2.326 52.495 54.840 -0.031 0.000 0.813 55 L CB 0.854 42.888 42.059 -0.042 0.000 1.315 55 L HN -0.137 nan 8.230 nan 0.000 0.445 56 P HA 0.040 nan 4.420 nan 0.000 0.266 56 P C -0.076 177.214 177.300 -0.017 0.000 1.193 56 P CA -0.154 62.936 63.100 -0.017 0.000 0.770 56 P CB 0.338 32.029 31.700 -0.015 0.000 0.836 57 L N 2.179 123.396 121.223 -0.011 0.000 2.682 57 L HA 0.143 4.483 4.340 0.000 0.000 0.240 57 L C 1.517 178.383 176.870 -0.006 0.000 1.178 57 L CA 1.111 55.947 54.840 -0.007 0.000 0.970 57 L CB -1.705 40.354 42.059 -0.001 0.000 1.179 57 L HN 0.465 nan 8.230 nan 0.000 0.435 58 N N -0.579 118.115 118.700 -0.010 0.000 2.606 58 N HA -0.005 4.735 4.740 0.000 0.000 0.208 58 N C 1.028 176.531 175.510 -0.011 0.000 1.046 58 N CA 0.038 53.083 53.050 -0.007 0.000 0.891 58 N CB 0.527 39.011 38.487 -0.006 0.000 1.344 58 N HN 0.323 nan 8.380 nan 0.000 0.437 59 E N 1.907 122.096 120.200 -0.018 0.000 2.411 59 E HA 0.120 4.470 4.350 0.000 0.000 0.228 59 E C -0.680 175.895 176.600 -0.040 0.000 1.169 59 E CA -0.305 56.080 56.400 -0.024 0.000 1.421 59 E CB -0.047 29.639 29.700 -0.023 0.000 1.333 59 E HN 0.360 nan 8.360 nan 0.000 0.434 60 L N -0.927 120.271 121.223 -0.042 0.000 2.282 60 L HA 0.579 4.919 4.340 0.000 0.000 0.288 60 L C -0.619 176.207 176.870 -0.073 0.000 1.033 60 L CA -1.102 53.694 54.840 -0.073 0.000 0.807 60 L CB 1.261 43.285 42.059 -0.058 0.000 1.209 60 L HN -0.182 nan 8.230 nan 0.000 0.423 61 K N 3.515 123.830 120.400 -0.141 0.000 2.447 61 K HA 0.387 4.708 4.320 0.000 0.000 0.281 61 K C 0.373 176.977 176.600 0.007 0.000 1.031 61 K CA 0.080 56.313 56.287 -0.089 0.000 1.019 61 K CB 0.963 33.354 32.500 -0.182 0.000 0.918 61 K HN 0.815 nan 8.250 nan 0.000 0.476 62 A N 3.037 125.921 122.820 0.106 0.000 2.259 62 A HA 0.409 4.729 4.320 0.000 0.000 0.278 62 A C 0.140 177.878 177.584 0.256 0.000 1.107 62 A CA -0.699 51.429 52.037 0.151 0.000 0.828 62 A CB 0.524 19.578 19.000 0.090 0.000 1.111 62 A HN 0.452 nan 8.150 nan 0.000 0.498 63 V N -1.125 118.897 119.914 0.180 0.000 3.369 63 V HA 0.365 4.485 4.120 0.000 0.000 0.309 63 V C 1.007 177.142 176.094 0.068 0.000 1.069 63 V CA -0.241 62.133 62.300 0.123 0.000 1.042 63 V CB 1.316 33.193 31.823 0.090 0.000 1.192 63 V HN 0.702 nan 8.190 nan 0.000 0.447 64 V N -0.660 119.271 119.914 0.028 0.000 3.671 64 V HA 0.321 4.441 4.120 0.000 0.000 0.202 64 V C 0.221 176.322 176.094 0.012 0.000 1.188 64 V CA 0.379 62.691 62.300 0.020 0.000 1.325 64 V CB 0.644 32.472 31.823 0.008 0.000 1.470 64 V HN 0.909 nan 8.190 nan 0.000 0.520 65 E N -0.603 119.598 120.200 0.001 0.000 2.408 65 E HA 0.483 4.833 4.350 0.000 0.000 0.275 65 E C -1.869 174.728 176.600 -0.005 0.000 0.935 65 E CA -0.464 55.936 56.400 -0.000 0.000 0.775 65 E CB 2.894 32.592 29.700 -0.002 0.000 1.277 65 E HN 0.073 nan 8.360 nan 0.000 0.455 66 V N 5.337 125.248 119.914 -0.005 0.000 2.294 66 V HA 0.176 4.296 4.120 0.000 0.000 0.272 66 V C 0.193 176.280 176.094 -0.012 0.000 1.027 66 V CA -0.314 61.981 62.300 -0.009 0.000 0.823 66 V CB 0.511 32.329 31.823 -0.009 0.000 1.030 66 V HN 0.722 nan 8.190 nan 0.000 0.457 67 L N 4.959 126.175 121.223 -0.012 0.000 2.633 67 L HA 0.291 4.631 4.340 0.000 0.000 0.235 67 L C 0.622 177.480 176.870 -0.021 0.000 1.163 67 L CA 1.015 55.847 54.840 -0.013 0.000 0.859 67 L CB -0.761 41.292 42.059 -0.009 0.000 0.973 67 L HN 0.628 nan 8.230 nan 0.000 0.451 68 D N -2.491 117.894 120.400 -0.025 0.000 2.990 68 D HA 0.199 4.839 4.640 0.000 0.000 0.227 68 D C 0.476 176.755 176.300 -0.035 0.000 1.249 68 D CA 0.311 54.290 54.000 -0.035 0.000 0.891 68 D CB 2.109 42.880 40.800 -0.048 0.000 1.647 68 D HN -0.065 nan 8.370 nan 0.000 0.530 69 S N 1.014 116.694 115.700 -0.034 0.000 2.439 69 S HA 0.036 4.506 4.470 0.000 0.000 0.224 69 S C 0.657 175.233 174.600 -0.041 0.000 1.029 69 S CA 0.420 58.601 58.200 -0.031 0.000 0.946 69 S CB 0.555 63.742 63.200 -0.023 0.000 0.797 69 S HN 0.300 nan 8.310 nan 0.000 0.504 70 E N 2.105 122.277 120.200 -0.046 0.000 2.222 70 E HA 0.568 4.918 4.350 0.000 0.000 0.267 70 E C -3.127 173.428 176.600 -0.076 0.000 0.884 70 E CA -2.707 53.660 56.400 -0.055 0.000 0.764 70 E CB 1.510 31.188 29.700 -0.037 0.000 1.169 70 E HN 0.032 nan 8.360 nan 0.000 0.413 71 P HA -0.080 nan 4.420 nan 0.000 0.258 71 P C 0.702 177.944 177.300 -0.097 0.000 1.187 71 P CA 0.150 63.178 63.100 -0.120 0.000 0.767 71 P CB 0.719 32.297 31.700 -0.204 0.000 0.770 72 V N 4.893 124.720 119.914 -0.146 0.000 2.568 72 V HA -0.150 3.971 4.120 0.000 0.000 0.253 72 V C 0.400 176.300 176.094 -0.323 0.000 1.072 72 V CA 1.576 63.703 62.300 -0.289 0.000 1.084 72 V CB -0.670 30.870 31.823 -0.473 0.000 0.676 72 V HN 0.246 nan 8.190 nan 0.000 0.469 73 F N 0.635 120.582 119.950 -0.006 0.000 2.397 73 F HA 0.495 5.023 4.527 0.000 0.000 0.331 73 F C 0.792 176.616 175.800 0.040 0.000 1.090 73 F CA -0.607 57.442 58.000 0.082 0.000 1.065 73 F CB 1.081 40.241 39.000 0.268 0.000 1.184 73 F HN -0.229 nan 8.300 nan 0.000 0.499 74 T N 0.851 115.574 114.554 0.282 0.000 2.913 74 T HA 0.087 4.437 4.350 0.000 0.000 0.287 74 T C 0.821 175.684 174.700 0.271 0.000 1.008 74 T CA -0.408 61.825 62.100 0.222 0.000 1.067 74 T CB 0.577 69.571 68.868 0.210 0.000 0.996 74 T HN 0.536 nan 8.240 nan 0.000 0.513 75 H N 0.155 119.314 119.070 0.148 0.000 2.518 75 H HA -0.031 4.525 4.556 0.000 0.000 0.294 75 H C 2.225 177.664 175.328 0.185 0.000 1.083 75 H CA 1.270 57.418 56.048 0.166 0.000 1.264 75 H CB 0.035 29.854 29.762 0.094 0.000 1.370 75 H HN 0.422 nan 8.280 nan 0.000 0.560 76 S N -0.932 114.941 115.700 0.287 0.000 2.398 76 S HA -0.018 4.453 4.470 0.000 0.000 0.220 76 S C 2.224 176.932 174.600 0.180 0.000 1.046 76 S CA 0.508 58.819 58.200 0.185 0.000 0.953 76 S CB -0.224 63.056 63.200 0.132 0.000 0.856 76 S HN 0.195 nan 8.310 nan 0.000 0.506 77 V N 1.755 121.802 119.914 0.222 0.000 2.427 77 V HA -0.126 3.994 4.120 0.000 0.000 0.248 77 V C 1.917 178.140 176.094 0.214 0.000 1.051 77 V CA 1.456 63.891 62.300 0.225 0.000 1.048 77 V CB -0.623 31.381 31.823 0.303 0.000 0.666 77 V HN 0.651 nan 8.190 nan 0.000 0.456 78 W N 1.159 122.507 121.300 0.079 0.000 2.309 78 W HA -0.265 4.395 4.660 0.000 0.000 0.326 78 W C 2.770 179.300 176.519 0.018 0.000 1.222 78 W CA 2.242 59.581 57.345 -0.010 0.000 1.237 78 W CB -0.443 29.010 29.460 -0.012 0.000 1.180 78 W HN 0.114 nan 8.180 nan 0.000 0.456 79 R N 0.455 121.028 120.500 0.123 0.000 2.159 79 R HA -0.286 4.055 4.340 0.000 0.000 0.249 79 R C 2.510 178.813 176.300 0.005 0.000 1.136 79 R CA 2.423 58.545 56.100 0.037 0.000 0.951 79 R CB -1.196 29.162 30.300 0.096 0.000 0.876 79 R HN 0.285 nan 8.270 nan 0.000 0.440 80 L N 1.120 122.370 121.223 0.044 0.000 1.989 80 L HA -0.209 4.132 4.340 0.000 0.000 0.211 80 L C 2.210 179.166 176.870 0.143 0.000 1.071 80 L CA 1.848 56.750 54.840 0.103 0.000 0.749 80 L CB -0.790 41.321 42.059 0.088 0.000 0.890 80 L HN 0.412 nan 8.230 nan 0.000 0.431 81 L N -0.473 120.739 121.223 -0.019 0.000 2.131 81 L HA -0.244 4.096 4.340 0.000 0.000 0.210 81 L C 2.638 179.391 176.870 -0.194 0.000 1.092 81 L CA 0.902 55.676 54.840 -0.109 0.000 0.759 81 L CB -0.301 41.604 42.059 -0.257 0.000 0.903 81 L HN 0.336 nan 8.230 nan 0.000 0.435 82 L N -2.203 118.825 121.223 -0.325 0.000 2.240 82 L HA -0.173 4.167 4.340 0.000 0.000 0.211 82 L C 2.304 179.122 176.870 -0.086 0.000 1.106 82 L CA 0.820 55.474 54.840 -0.310 0.000 0.793 82 L CB -0.535 41.259 42.059 -0.442 0.000 0.927 82 L HN 0.422 nan 8.230 nan 0.000 0.446 83 W N 1.343 122.558 121.300 -0.142 0.000 2.407 83 W HA -0.087 4.573 4.660 0.000 0.000 0.305 83 W C 2.536 179.056 176.519 0.001 0.000 1.196 83 W CA 1.428 58.731 57.345 -0.071 0.000 1.311 83 W CB -0.157 29.261 29.460 -0.071 0.000 1.135 83 W HN 0.062 nan 8.180 nan 0.000 0.514 84 A N 1.438 124.280 122.820 0.036 0.000 1.869 84 A HA -0.210 4.111 4.320 0.000 0.000 0.218 84 A C 2.187 179.740 177.584 -0.052 0.000 1.203 84 A CA 3.254 55.274 52.037 -0.028 0.000 0.638 84 A CB -1.729 17.397 19.000 0.210 0.000 0.831 84 A HN 0.550 nan 8.150 nan 0.000 0.450 85 A N -0.502 122.302 122.820 -0.027 0.000 1.917 85 A HA -0.277 4.043 4.320 0.000 0.000 0.219 85 A C 1.868 179.354 177.584 -0.164 0.000 1.182 85 A CA 2.478 54.501 52.037 -0.023 0.000 0.633 85 A CB -0.857 18.109 19.000 -0.056 0.000 0.819 85 A HN 0.669 nan 8.150 nan 0.000 0.448 86 D N -2.955 117.298 120.400 -0.246 0.000 2.194 86 D HA -0.129 4.512 4.640 0.000 0.000 0.204 86 D C 1.696 177.708 176.300 -0.480 0.000 0.964 86 D CA 0.975 54.781 54.000 -0.324 0.000 0.846 86 D CB -0.157 40.508 40.800 -0.226 0.000 0.962 86 D HN 0.524 nan 8.370 nan 0.000 0.490 87 Y N -0.907 118.931 120.300 -0.770 0.000 2.365 87 Y HA 0.012 4.562 4.550 0.000 0.000 0.293 87 Y C 0.640 176.072 175.900 -0.779 0.000 1.119 87 Y CA 1.129 58.676 58.100 -0.923 0.000 1.203 87 Y CB 0.149 37.645 38.460 -1.607 0.000 1.026 87 Y HN 0.047 nan 8.280 nan 0.000 0.549 88 Y N -0.772 119.357 120.300 -0.285 0.000 2.555 88 Y HA 0.200 4.750 4.550 0.000 0.000 0.259 88 Y C -0.314 175.357 175.900 -0.383 0.000 1.179 88 Y CA -0.226 57.737 58.100 -0.229 0.000 1.230 88 Y CB -0.281 38.109 38.460 -0.117 0.000 1.146 88 Y HN 0.115 nan 8.280 nan 0.000 0.526 89 H N 0.099 118.932 119.070 -0.395 0.000 2.794 89 H HA -0.181 4.376 4.556 0.000 0.000 0.334 89 H C -0.999 174.094 175.328 -0.391 0.000 1.154 89 H CA 0.374 56.221 56.048 -0.334 0.000 1.129 89 H CB -2.027 27.573 29.762 -0.269 0.000 1.600 89 H HN 0.378 nan 8.280 nan 0.000 0.410 90 H N -0.369 118.728 119.070 0.045 0.000 2.679 90 H HA 0.323 4.880 4.556 0.000 0.000 0.360 90 H C -2.290 173.046 175.328 0.013 0.000 1.105 90 H CA -2.407 53.670 56.048 0.049 0.000 1.196 90 H CB 1.719 31.516 29.762 0.058 0.000 1.636 90 H HN 0.132 nan 8.280 nan 0.000 0.531 91 P HA -0.005 nan 4.420 nan 0.000 0.264 91 P C 1.337 178.681 177.300 0.073 0.000 1.193 91 P CA -0.242 62.913 63.100 0.092 0.000 0.763 91 P CB 0.884 32.646 31.700 0.103 0.000 0.810 92 I N 2.473 123.061 120.570 0.030 0.000 2.194 92 I HA -0.213 3.957 4.170 0.000 0.000 0.246 92 I C 2.288 178.417 176.117 0.021 0.000 1.093 92 I CA 2.024 63.312 61.300 -0.021 0.000 1.355 92 I CB -2.200 35.775 38.000 -0.041 0.000 1.046 92 I HN 0.483 nan 8.210 nan 0.000 0.413 93 G N 1.449 110.317 108.800 0.113 0.000 2.628 93 G HA2 -0.375 3.585 3.960 0.000 0.000 0.217 93 G HA3 -0.375 3.585 3.960 0.000 0.000 0.217 93 G C 1.465 176.500 174.900 0.225 0.000 1.240 93 G CA 1.326 46.568 45.100 0.236 0.000 0.792 93 G HN 0.420 nan 8.290 nan 0.000 0.593 94 D N 0.206 120.682 120.400 0.127 0.000 2.133 94 D HA -0.138 4.502 4.640 0.000 0.000 0.192 94 D C 2.705 179.038 176.300 0.055 0.000 1.001 94 D CA 1.524 55.540 54.000 0.027 0.000 0.844 94 D CB -0.476 40.354 40.800 0.050 0.000 0.944 94 D HN 0.188 nan 8.370 nan 0.000 0.447 95 V N 0.890 120.837 119.914 0.056 0.000 2.261 95 V HA -0.238 3.882 4.120 0.000 0.000 0.246 95 V C 2.912 179.019 176.094 0.023 0.000 1.047 95 V CA 1.424 63.747 62.300 0.039 0.000 1.015 95 V CB -0.565 31.256 31.823 -0.004 0.000 0.642 95 V HN 0.248 nan 8.190 nan 0.000 0.446 96 L N -1.328 119.845 121.223 -0.083 0.000 1.989 96 L HA -0.212 4.128 4.340 0.000 0.000 0.211 96 L C 2.424 179.289 176.870 -0.008 0.000 1.071 96 L CA 2.014 56.737 54.840 -0.196 0.000 0.749 96 L CB -0.669 41.162 42.059 -0.380 0.000 0.890 96 L HN 0.235 nan 8.230 nan 0.000 0.431 97 F N -1.272 118.725 119.950 0.079 0.000 2.146 97 F HA -0.188 4.340 4.527 0.000 0.000 0.298 97 F C 2.734 178.599 175.800 0.108 0.000 1.096 97 F CA 1.074 59.122 58.000 0.080 0.000 1.275 97 F CB -0.372 38.603 39.000 -0.042 0.000 1.008 97 F HN 0.118 nan 8.300 nan 0.000 0.480 98 H N -0.460 118.756 119.070 0.243 0.000 2.423 98 H HA 0.012 4.568 4.556 0.000 0.000 0.297 98 H C 2.220 177.624 175.328 0.126 0.000 1.075 98 H CA 1.032 57.165 56.048 0.143 0.000 1.342 98 H CB -0.586 29.221 29.762 0.074 0.000 1.395 98 H HN 0.252 nan 8.280 nan 0.000 0.530 99 A N 0.565 123.546 122.820 0.267 0.000 1.968 99 A HA -0.068 4.252 4.320 0.000 0.000 0.217 99 A C 2.460 180.196 177.584 0.253 0.000 1.169 99 A CA 0.705 52.880 52.037 0.230 0.000 0.638 99 A CB -0.642 18.489 19.000 0.219 0.000 0.812 99 A HN 0.268 nan 8.150 nan 0.000 0.446 100 L N 0.544 121.947 121.223 0.301 0.000 1.997 100 L HA -0.138 4.202 4.340 0.000 0.000 0.216 100 L C -0.596 176.320 176.870 0.077 0.000 1.074 100 L CA 2.727 57.665 54.840 0.162 0.000 0.763 100 L CB -1.274 40.877 42.059 0.153 0.000 0.890 100 L HN 0.178 nan 8.230 nan 0.000 0.434 101 P HA -0.207 nan 4.420 nan 0.000 0.211 101 P C 1.935 179.265 177.300 0.050 0.000 1.181 101 P CA 1.607 64.749 63.100 0.071 0.000 0.929 101 P CB -0.087 31.667 31.700 0.090 0.000 0.789 102 I N -1.541 119.066 120.570 0.063 0.000 2.182 102 I HA -0.270 3.900 4.170 0.000 0.000 0.248 102 I C 2.423 178.565 176.117 0.042 0.000 1.073 102 I CA 1.628 62.957 61.300 0.049 0.000 1.335 102 I CB -1.320 36.715 38.000 0.059 0.000 1.031 102 I HN -0.079 nan 8.210 nan 0.000 0.420 103 L N -0.928 120.325 121.223 0.050 0.000 2.042 103 L HA -0.164 4.176 4.340 0.000 0.000 0.210 103 L C 1.305 178.170 176.870 -0.010 0.000 1.076 103 L CA 1.009 55.863 54.840 0.024 0.000 0.749 103 L CB -0.375 41.683 42.059 -0.002 0.000 0.893 103 L HN 0.152 nan 8.230 nan 0.000 0.432 104 L N 0.000 121.211 121.223 -0.020 0.000 2.949 104 L HA 0.000 4.340 4.340 0.000 0.000 0.249 104 L CA 0.000 54.825 54.840 -0.026 0.000 0.813 104 L CB 0.000 42.038 42.059 -0.036 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502