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 3d4a_1_A DATA FIRST_RESID 3 DATA SEQUENCE PALADVcRTK LPSQAQDTLA LIAKNGPYPY NRDGVVFENR ESRLPKKGNG DATA SEQUENCE YYHEFTVVTP GSNDRGTRRV VTGGYGEQYW SPDHYATFQE IDPRc 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 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.321 177.300 0.035 0.000 1.155 3 P CA 0.000 63.113 63.100 0.021 0.000 0.800 3 P CB 0.000 31.709 31.700 0.015 0.000 0.726 4 A N 3.277 126.121 122.820 0.040 0.000 2.548 4 A HA 0.403 4.723 4.320 0.000 0.000 0.247 4 A C 0.282 177.908 177.584 0.069 0.000 1.067 4 A CA 0.221 52.290 52.037 0.054 0.000 0.757 4 A CB 0.032 19.060 19.000 0.047 0.000 0.996 4 A HN 0.543 nan 8.150 nan 0.000 0.504 5 L N 1.985 123.265 121.223 0.094 0.000 2.343 5 L HA 0.575 4.915 4.340 0.000 0.000 0.275 5 L C 0.938 177.882 176.870 0.122 0.000 1.056 5 L CA -0.574 54.340 54.840 0.125 0.000 0.804 5 L CB 1.476 43.643 42.059 0.180 0.000 1.203 5 L HN 0.803 nan 8.230 nan 0.000 0.440 6 A N 1.581 124.476 122.820 0.126 0.000 2.462 6 A HA 0.174 4.494 4.320 0.000 0.000 0.243 6 A C -0.341 177.325 177.584 0.136 0.000 1.076 6 A CA -0.394 51.712 52.037 0.116 0.000 0.773 6 A CB -0.049 19.016 19.000 0.109 0.000 1.010 6 A HN 0.724 nan 8.150 nan 0.000 0.493 7 D N 0.501 120.964 120.400 0.106 0.000 2.264 7 D HA 0.384 5.024 4.640 0.000 0.000 0.249 7 D C -0.834 175.521 176.300 0.092 0.000 1.070 7 D CA 0.144 54.201 54.000 0.095 0.000 0.912 7 D CB 1.962 42.801 40.800 0.064 0.000 1.193 7 D HN 0.261 nan 8.370 nan 0.000 0.427 8 V N 2.145 122.111 119.914 0.087 0.000 2.638 8 V HA 0.172 4.292 4.120 0.000 0.000 0.306 8 V C -0.558 175.543 176.094 0.012 0.000 1.052 8 V CA -0.701 61.633 62.300 0.056 0.000 0.885 8 V CB 1.592 33.466 31.823 0.084 0.000 0.999 8 V HN 0.732 nan 8.190 nan 0.000 0.424 9 c N 6.671 125.266 118.600 -0.008 0.000 2.648 9 c HA 0.226 4.796 4.570 0.000 0.000 0.419 9 c C 2.096 176.153 174.090 -0.055 0.000 1.352 9 c CA -0.212 56.102 56.329 -0.024 0.000 1.816 9 c CB 0.212 42.708 42.510 -0.023 0.000 2.598 9 c HN 1.053 nan 8.230 nan 0.000 0.598 10 R N 2.044 122.512 120.500 -0.053 0.000 2.119 10 R HA -0.174 4.166 4.340 0.000 0.000 0.246 10 R C 2.193 178.438 176.300 -0.091 0.000 1.146 10 R CA 2.695 58.749 56.100 -0.075 0.000 0.962 10 R CB -0.965 29.303 30.300 -0.052 0.000 0.863 10 R HN 0.953 nan 8.270 nan 0.000 0.442 11 T N -1.248 113.265 114.554 -0.067 0.000 3.051 11 T HA 0.010 4.360 4.350 0.000 0.000 0.269 11 T C 1.408 176.062 174.700 -0.077 0.000 1.127 11 T CA 0.688 62.749 62.100 -0.065 0.000 1.107 11 T CB 0.045 68.887 68.868 -0.044 0.000 0.898 11 T HN 0.137 nan 8.240 nan 0.000 0.517 12 K N 0.680 121.028 120.400 -0.088 0.000 2.356 12 K HA 0.336 4.657 4.320 0.000 0.000 0.195 12 K C 0.891 177.404 176.600 -0.146 0.000 1.037 12 K CA -0.062 56.172 56.287 -0.088 0.000 1.014 12 K CB -0.136 32.328 32.500 -0.060 0.000 0.815 12 K HN 0.439 nan 8.250 nan 0.000 0.507 13 L N 2.858 123.945 121.223 -0.226 0.000 2.467 13 L HA 0.080 4.420 4.340 0.000 0.000 0.270 13 L C -1.979 174.711 176.870 -0.300 0.000 1.205 13 L CA -1.819 52.783 54.840 -0.396 0.000 0.828 13 L CB -0.332 41.413 42.059 -0.524 0.000 1.101 13 L HN -0.140 nan 8.230 nan 0.000 0.479 14 P HA -0.051 nan 4.420 nan 0.000 0.265 14 P C 0.575 177.785 177.300 -0.149 0.000 1.187 14 P CA 0.019 63.011 63.100 -0.181 0.000 0.766 14 P CB 0.572 32.190 31.700 -0.136 0.000 0.820 15 S N 2.125 117.777 115.700 -0.081 0.000 2.392 15 S HA -0.335 4.135 4.470 0.000 0.000 0.232 15 S C 1.556 176.133 174.600 -0.038 0.000 1.041 15 S CA 1.671 59.839 58.200 -0.054 0.000 1.026 15 S CB -0.984 62.199 63.200 -0.028 0.000 0.845 15 S HN 0.439 nan 8.310 nan 0.000 0.465 16 Q N 1.480 121.270 119.800 -0.017 0.000 2.167 16 Q HA 0.291 4.631 4.340 0.000 0.000 0.202 16 Q C 2.518 178.537 176.000 0.032 0.000 0.970 16 Q CA 1.394 57.214 55.803 0.028 0.000 0.855 16 Q CB -0.696 28.083 28.738 0.069 0.000 0.911 16 Q HN 0.770 nan 8.270 nan 0.000 0.438 17 A N 0.620 123.410 122.820 -0.050 0.000 1.898 17 A HA -0.221 4.099 4.320 0.000 0.000 0.216 17 A C 1.965 179.515 177.584 -0.056 0.000 1.181 17 A CA 1.278 53.265 52.037 -0.083 0.000 0.620 17 A CB -0.354 18.360 19.000 -0.476 0.000 0.819 17 A HN 0.352 nan 8.150 nan 0.000 0.442 18 Q N -0.309 119.437 119.800 -0.090 0.000 2.119 18 Q HA -0.177 4.163 4.340 0.000 0.000 0.201 18 Q C 1.413 177.401 176.000 -0.021 0.000 0.972 18 Q CA 1.326 57.093 55.803 -0.061 0.000 0.847 18 Q CB -0.287 28.408 28.738 -0.072 0.000 0.903 18 Q HN 0.572 nan 8.270 nan 0.000 0.433 19 D N 0.303 120.701 120.400 -0.004 0.000 2.116 19 D HA -0.140 4.500 4.640 0.000 0.000 0.193 19 D C 1.917 178.243 176.300 0.043 0.000 0.998 19 D CA 1.714 55.724 54.000 0.018 0.000 0.836 19 D CB -0.402 40.419 40.800 0.034 0.000 0.951 19 D HN 0.195 nan 8.370 nan 0.000 0.449 20 T N 1.403 116.003 114.554 0.077 0.000 2.684 20 T HA -0.110 4.240 4.350 0.000 0.000 0.267 20 T C 2.256 176.988 174.700 0.052 0.000 1.036 20 T CA 0.665 62.837 62.100 0.119 0.000 1.148 20 T CB -0.434 68.544 68.868 0.184 0.000 0.863 20 T HN 0.136 nan 8.240 nan 0.000 0.436 21 L N 0.758 121.996 121.223 0.025 0.000 2.081 21 L HA -0.173 4.167 4.340 0.000 0.000 0.212 21 L C 3.032 179.884 176.870 -0.030 0.000 1.080 21 L CA 1.367 56.199 54.840 -0.012 0.000 0.754 21 L CB -0.722 41.329 42.059 -0.013 0.000 0.893 21 L HN 0.277 nan 8.230 nan 0.000 0.433 22 A N -0.173 122.635 122.820 -0.020 0.000 1.929 22 A HA -0.109 4.211 4.320 0.000 0.000 0.216 22 A C 2.257 179.816 177.584 -0.042 0.000 1.176 22 A CA 1.104 53.123 52.037 -0.030 0.000 0.628 22 A CB -0.529 18.455 19.000 -0.026 0.000 0.816 22 A HN 0.340 nan 8.150 nan 0.000 0.444 23 L N -0.462 120.745 121.223 -0.026 0.000 2.093 23 L HA -0.162 4.178 4.340 0.000 0.000 0.208 23 L C 2.409 179.240 176.870 -0.064 0.000 1.085 23 L CA 1.114 55.914 54.840 -0.067 0.000 0.755 23 L CB -0.469 41.593 42.059 0.006 0.000 0.904 23 L HN 0.398 nan 8.230 nan 0.000 0.435 24 I N -0.183 120.374 120.570 -0.022 0.000 2.226 24 I HA -0.282 3.888 4.170 0.000 0.000 0.245 24 I C 2.753 178.822 176.117 -0.079 0.000 1.100 24 I CA 1.209 62.437 61.300 -0.120 0.000 1.374 24 I CB -0.483 37.296 38.000 -0.368 0.000 1.057 24 I HN 0.190 nan 8.210 nan 0.000 0.413 25 A N 0.614 123.392 122.820 -0.070 0.000 1.969 25 A HA -0.172 4.149 4.320 0.000 0.000 0.218 25 A C 2.251 179.804 177.584 -0.053 0.000 1.169 25 A CA 1.447 53.452 52.037 -0.053 0.000 0.635 25 A CB -0.331 18.643 19.000 -0.044 0.000 0.810 25 A HN 0.335 nan 8.150 nan 0.000 0.445 26 K N -0.664 119.692 120.400 -0.073 0.000 2.400 26 K HA 0.035 4.355 4.320 0.000 0.000 0.194 26 K C -0.339 176.194 176.600 -0.111 0.000 1.033 26 K CA 0.294 56.527 56.287 -0.089 0.000 1.021 26 K CB 0.109 32.544 32.500 -0.108 0.000 0.808 26 K HN 0.473 nan 8.250 nan 0.000 0.505 27 N N 0.818 119.454 118.700 -0.107 0.000 2.756 27 N HA -0.157 4.583 4.740 0.000 0.000 0.248 27 N C 0.284 175.569 175.510 -0.376 0.000 1.062 27 N CA 0.806 53.809 53.050 -0.079 0.000 0.696 27 N CB -1.564 36.921 38.487 -0.004 0.000 0.946 27 N HN 0.527 nan 8.380 nan 0.000 0.548 28 G N -0.280 107.986 108.800 -0.890 0.000 2.562 28 G HA2 -0.284 3.676 3.960 0.000 0.000 0.250 28 G HA3 -0.284 3.676 3.960 0.000 0.000 0.250 28 G C -2.516 172.121 174.900 -0.439 0.000 1.269 28 G CA -0.206 44.222 45.100 -1.120 0.000 0.919 28 G HN 0.297 nan 8.290 nan 0.000 0.574 29 P HA 0.356 nan 4.420 nan 0.000 0.264 29 P C -0.445 176.676 177.300 -0.298 0.000 1.183 29 P CA 0.373 63.321 63.100 -0.253 0.000 0.763 29 P CB 0.056 31.694 31.700 -0.103 0.000 0.807 30 Y N 3.354 123.691 120.300 0.061 0.000 2.335 30 Y HA 0.225 4.775 4.550 -0.000 0.000 0.323 30 Y C -0.493 175.416 175.900 0.016 0.000 1.224 30 Y CA -1.606 56.546 58.100 0.086 0.000 1.241 30 Y CB -0.080 38.492 38.460 0.187 0.000 1.235 30 Y HN 0.433 nan 8.280 nan 0.000 0.492 31 P HA -0.120 nan 4.420 nan 0.000 0.219 31 P C -0.849 176.223 177.300 -0.381 0.000 1.150 31 P CA 1.454 64.422 63.100 -0.220 0.000 0.814 31 P CB 0.227 31.678 31.700 -0.415 0.000 0.787 32 Y N -0.698 119.698 120.300 0.161 0.000 2.429 32 Y HA 0.289 4.839 4.550 -0.000 0.000 0.342 32 Y C 1.697 177.659 175.900 0.104 0.000 1.004 32 Y CA -0.852 57.314 58.100 0.110 0.000 1.075 32 Y CB 0.617 39.130 38.460 0.087 0.000 1.214 32 Y HN -0.245 nan 8.280 nan 0.000 0.455 33 N N 0.785 119.621 118.700 0.226 0.000 2.137 33 N HA -0.189 4.551 4.740 0.000 0.000 0.190 33 N C 1.076 176.657 175.510 0.119 0.000 1.017 33 N CA 1.314 54.454 53.050 0.149 0.000 0.859 33 N CB -0.092 38.463 38.487 0.114 0.000 1.002 33 N HN 0.529 nan 8.380 nan 0.000 0.428 34 R N 0.522 121.096 120.500 0.124 0.000 2.313 34 R HA 0.062 4.402 4.340 0.000 0.000 0.199 34 R C -0.555 175.733 176.300 -0.019 0.000 0.958 34 R CA 0.168 56.297 56.100 0.048 0.000 1.047 34 R CB 0.083 30.405 30.300 0.036 0.000 0.955 34 R HN 0.227 nan 8.270 nan 0.000 0.481 35 D N 0.078 120.482 120.400 0.008 0.000 2.390 35 D HA 0.144 4.784 4.640 0.000 0.000 0.249 35 D C 1.251 177.320 176.300 -0.385 0.000 1.144 35 D CA 1.075 54.972 54.000 -0.173 0.000 0.880 35 D CB 1.277 42.065 40.800 -0.019 0.000 1.182 35 D HN 0.308 nan 8.370 nan 0.000 0.451 36 G N 1.020 109.291 108.800 -0.880 0.000 2.213 36 G HA2 -0.246 3.714 3.960 0.000 0.000 0.236 36 G HA3 -0.246 3.714 3.960 0.000 0.000 0.236 36 G C 0.463 175.201 174.900 -0.270 0.000 0.991 36 G CA 0.170 44.872 45.100 -0.664 0.000 0.629 36 G HN 0.677 nan 8.290 nan 0.000 0.517 37 V N 1.530 121.325 119.914 -0.197 0.000 2.924 37 V HA 0.614 4.734 4.120 0.000 0.000 0.305 37 V C 1.314 177.403 176.094 -0.009 0.000 1.073 37 V CA -0.068 62.214 62.300 -0.030 0.000 1.098 37 V CB 1.460 33.276 31.823 -0.011 0.000 1.000 37 V HN 0.770 nan 8.190 nan 0.000 0.484 38 V N 6.348 126.243 119.914 -0.032 0.000 2.720 38 V HA 0.034 4.154 4.120 0.000 0.000 0.307 38 V C 0.110 176.153 176.094 -0.085 0.000 1.071 38 V CA 0.680 62.847 62.300 -0.222 0.000 1.199 38 V CB -0.018 31.681 31.823 -0.207 0.000 0.900 38 V HN 0.789 nan 8.190 nan 0.000 0.494 39 F N 3.948 123.754 119.950 -0.241 0.000 2.411 39 F HA 0.376 4.903 4.527 0.000 0.000 0.352 39 F C 1.095 176.784 175.800 -0.186 0.000 1.123 39 F CA -0.368 57.477 58.000 -0.259 0.000 1.044 39 F CB 1.296 40.104 39.000 -0.321 0.000 1.135 39 F HN 0.646 nan 8.300 nan 0.000 0.461 40 E N 2.644 122.305 120.200 -0.898 0.000 2.442 40 E HA -0.092 4.258 4.350 0.000 0.000 0.195 40 E C 0.303 176.442 176.600 -0.768 0.000 1.030 40 E CA 0.201 56.220 56.400 -0.634 0.000 0.869 40 E CB 0.011 29.479 29.700 -0.387 0.000 0.857 40 E HN 0.746 nan 8.360 nan 0.000 0.505 41 N N 1.205 119.003 118.700 -1.504 0.000 2.735 41 N HA -0.218 4.522 4.740 0.000 0.000 0.248 41 N C 0.294 175.548 175.510 -0.426 0.000 1.083 41 N CA 0.422 52.934 53.050 -0.897 0.000 0.703 41 N CB -0.636 37.525 38.487 -0.543 0.000 1.005 41 N HN 0.144 nan 8.380 nan 0.000 0.550 42 R N -0.258 120.007 120.500 -0.392 0.000 2.237 42 R HA -0.082 4.258 4.340 0.000 0.000 0.219 42 R C 0.600 176.831 176.300 -0.116 0.000 1.080 42 R CA 1.150 57.125 56.100 -0.208 0.000 0.995 42 R CB 0.044 30.242 30.300 -0.169 0.000 0.875 42 R HN 0.484 nan 8.270 nan 0.000 0.462 43 E N -0.059 120.091 120.200 -0.083 0.000 2.474 43 E HA 0.085 4.435 4.350 0.000 0.000 0.195 43 E C 0.003 176.583 176.600 -0.033 0.000 1.039 43 E CA -0.043 56.342 56.400 -0.026 0.000 0.881 43 E CB 0.517 30.237 29.700 0.032 0.000 0.970 43 E HN 0.019 nan 8.360 nan 0.000 0.486 44 S N 0.277 115.930 115.700 -0.077 0.000 3.587 44 S HA -0.274 4.196 4.470 0.000 0.000 0.337 44 S C 1.147 175.706 174.600 -0.067 0.000 1.119 44 S CA 0.737 58.888 58.200 -0.082 0.000 0.976 44 S CB -1.171 61.994 63.200 -0.058 0.000 0.922 44 S HN 0.405 nan 8.310 nan 0.000 0.503 45 R N -0.296 120.174 120.500 -0.050 0.000 2.119 45 R HA 0.143 4.483 4.340 0.000 0.000 0.222 45 R C 0.962 177.155 176.300 -0.177 0.000 1.088 45 R CA 0.744 56.837 56.100 -0.012 0.000 0.984 45 R CB -0.111 30.314 30.300 0.208 0.000 0.884 45 R HN 0.460 nan 8.270 nan 0.000 0.447 46 L N 1.706 122.682 121.223 -0.412 0.000 2.375 46 L HA 0.363 4.703 4.340 0.000 0.000 0.268 46 L C -2.190 174.527 176.870 -0.256 0.000 1.058 46 L CA -2.592 51.899 54.840 -0.581 0.000 0.803 46 L CB 0.496 41.814 42.059 -1.235 0.000 1.212 46 L HN -0.263 nan 8.230 nan 0.000 0.451 47 P HA -0.029 nan 4.420 nan 0.000 0.264 47 P C -1.213 176.082 177.300 -0.008 0.000 1.183 47 P CA 0.080 63.169 63.100 -0.019 0.000 0.763 47 P CB 0.143 31.868 31.700 0.041 0.000 0.807 48 K N 3.515 123.884 120.400 -0.050 0.000 2.249 48 K HA 0.431 4.751 4.320 0.000 0.000 0.280 48 K C 0.215 176.738 176.600 -0.128 0.000 1.033 48 K CA -0.561 55.690 56.287 -0.061 0.000 0.946 48 K CB 0.950 33.411 32.500 -0.064 0.000 1.005 48 K HN 0.301 nan 8.250 nan 0.000 0.469 49 K N 0.827 121.130 120.400 -0.161 0.000 2.250 49 K HA 0.410 4.730 4.320 0.000 0.000 0.261 49 K C 0.016 176.526 176.600 -0.150 0.000 1.047 49 K CA -0.871 55.234 56.287 -0.303 0.000 0.884 49 K CB 1.185 33.181 32.500 -0.840 0.000 1.476 49 K HN 0.801 nan 8.250 nan 0.000 0.445 50 G N 0.202 108.942 108.800 -0.101 0.000 2.562 50 G HA2 0.180 4.141 3.960 0.000 0.000 0.275 50 G HA3 0.180 4.141 3.960 0.000 0.000 0.275 50 G C -0.168 174.727 174.900 -0.008 0.000 1.196 50 G CA -0.532 44.552 45.100 -0.027 0.000 0.908 50 G HN 0.464 nan 8.290 nan 0.000 0.524 51 N N -0.273 118.416 118.700 -0.018 0.000 2.407 51 N HA 0.210 4.950 4.740 0.000 0.000 0.250 51 N C 1.306 176.801 175.510 -0.025 0.000 1.236 51 N CA 1.153 54.184 53.050 -0.033 0.000 0.879 51 N CB 0.518 38.983 38.487 -0.038 0.000 1.088 51 N HN 0.948 nan 8.380 nan 0.000 0.450 52 G N 1.129 109.890 108.800 -0.066 0.000 2.155 52 G HA2 -0.354 3.606 3.960 0.000 0.000 0.257 52 G HA3 -0.354 3.606 3.960 0.000 0.000 0.257 52 G C 0.454 175.286 174.900 -0.114 0.000 0.983 52 G CA 0.481 45.512 45.100 -0.114 0.000 0.676 52 G HN 0.770 nan 8.290 nan 0.000 0.528 53 Y N -0.106 120.058 120.300 -0.226 0.000 2.293 53 Y HA 0.261 4.811 4.550 -0.000 0.000 0.291 53 Y C 1.208 176.891 175.900 -0.363 0.000 1.137 53 Y CA 1.499 59.398 58.100 -0.336 0.000 1.202 53 Y CB 0.088 38.229 38.460 -0.532 0.000 0.990 53 Y HN 0.390 nan 8.280 nan 0.000 0.537 54 Y N 0.087 120.407 120.300 0.034 0.000 2.409 54 Y HA 0.421 4.971 4.550 0.000 0.000 0.339 54 Y C -0.308 175.466 175.900 -0.210 0.000 1.033 54 Y CA -1.083 57.058 58.100 0.068 0.000 1.094 54 Y CB 1.037 39.605 38.460 0.180 0.000 1.210 54 Y HN -0.114 nan 8.280 nan 0.000 0.456 55 H N 1.052 120.296 119.070 0.289 0.000 2.690 55 H HA 0.311 4.867 4.556 -0.000 0.000 0.368 55 H C -1.128 174.223 175.328 0.038 0.000 1.150 55 H CA -1.125 54.973 56.048 0.083 0.000 1.174 55 H CB 2.452 32.204 29.762 -0.018 0.000 1.684 55 H HN 0.685 nan 8.280 nan 0.000 0.538 56 E N 1.467 121.611 120.200 -0.093 0.000 2.202 56 E HA 0.559 4.910 4.350 0.000 0.000 0.272 56 E C -1.440 174.873 176.600 -0.478 0.000 0.951 56 E CA -0.640 55.717 56.400 -0.072 0.000 0.813 56 E CB 1.379 31.124 29.700 0.074 0.000 1.151 56 E HN 0.273 nan 8.360 nan 0.000 0.398 57 F N 0.246 120.259 119.950 0.106 0.000 2.569 57 F HA 0.378 4.905 4.527 -0.000 0.000 0.312 57 F C -0.167 175.693 175.800 0.099 0.000 1.109 57 F CA -1.101 56.932 58.000 0.054 0.000 0.919 57 F CB 2.574 41.591 39.000 0.028 0.000 1.211 57 F HN 0.295 nan 8.300 nan 0.000 0.446 58 T N 2.618 117.318 114.554 0.242 0.000 2.901 58 T HA 0.326 4.676 4.350 0.000 0.000 0.301 58 T C -0.173 174.682 174.700 0.259 0.000 1.012 58 T CA -0.314 61.882 62.100 0.159 0.000 1.135 58 T CB 0.896 69.748 68.868 -0.027 0.000 0.936 58 T HN 0.272 nan 8.240 nan 0.000 0.539 59 V N 5.023 125.066 119.914 0.216 0.000 2.364 59 V HA 0.162 4.282 4.120 0.000 0.000 0.272 59 V C 0.477 176.697 176.094 0.209 0.000 1.036 59 V CA -0.740 61.712 62.300 0.254 0.000 0.880 59 V CB 1.265 33.312 31.823 0.373 0.000 0.991 59 V HN 0.736 nan 8.190 nan 0.000 0.460 60 V N 4.946 124.994 119.914 0.223 0.000 2.617 60 V HA 0.018 4.138 4.120 0.000 0.000 0.304 60 V C 0.837 177.019 176.094 0.147 0.000 1.040 60 V CA 0.601 63.026 62.300 0.209 0.000 1.149 60 V CB 0.769 32.706 31.823 0.189 0.000 0.914 60 V HN 0.949 nan 8.190 nan 0.000 0.487 61 T N 7.761 122.388 114.554 0.121 0.000 2.801 61 T HA 0.350 4.700 4.350 0.000 0.000 0.306 61 T C -2.382 172.365 174.700 0.078 0.000 1.020 61 T CA -0.990 61.162 62.100 0.087 0.000 0.948 61 T CB 1.197 70.098 68.868 0.055 0.000 0.962 61 T HN 0.486 nan 8.240 nan 0.000 0.465 62 P HA 0.298 nan 4.420 nan 0.000 0.267 62 P C 0.781 178.107 177.300 0.043 0.000 1.209 62 P CA 0.508 63.641 63.100 0.054 0.000 0.763 62 P CB 0.325 32.052 31.700 0.044 0.000 0.816 63 G N 2.005 110.830 108.800 0.041 0.000 2.326 63 G HA2 -0.160 3.800 3.960 0.000 0.000 0.286 63 G HA3 -0.160 3.800 3.960 0.000 0.000 0.286 63 G C 0.265 175.182 174.900 0.027 0.000 1.096 63 G CA 0.071 45.189 45.100 0.031 0.000 1.003 63 G HN 0.516 nan 8.290 nan 0.000 0.503 64 S N -0.616 115.104 115.700 0.033 0.000 2.505 64 S HA 0.661 5.131 4.470 0.000 0.000 0.273 64 S C 1.119 175.735 174.600 0.027 0.000 1.123 64 S CA -0.252 57.961 58.200 0.023 0.000 1.006 64 S CB 0.786 63.997 63.200 0.019 0.000 1.243 64 S HN 0.218 nan 8.310 nan 0.000 0.498 65 N N 0.925 119.638 118.700 0.023 0.000 2.382 65 N HA 0.150 4.890 4.740 0.000 0.000 0.200 65 N C -0.494 175.043 175.510 0.043 0.000 1.122 65 N CA 0.239 53.307 53.050 0.031 0.000 0.870 65 N CB 0.113 38.612 38.487 0.020 0.000 1.176 65 N HN 0.682 nan 8.380 nan 0.000 0.474 66 D N -0.606 119.809 120.400 0.026 0.000 2.478 66 D HA 0.152 4.792 4.640 0.000 0.000 0.263 66 D C 0.916 177.221 176.300 0.007 0.000 1.153 66 D CA -0.543 53.465 54.000 0.014 0.000 1.038 66 D CB 1.501 42.286 40.800 -0.025 0.000 1.120 66 D HN -0.179 nan 8.370 nan 0.000 0.564 67 R N -0.493 119.968 120.500 -0.067 0.000 2.105 67 R HA 0.012 4.352 4.340 0.000 0.000 0.239 67 R C 1.163 177.359 176.300 -0.173 0.000 1.135 67 R CA 1.701 57.657 56.100 -0.240 0.000 0.967 67 R CB -0.715 29.344 30.300 -0.401 0.000 0.861 67 R HN 0.781 nan 8.270 nan 0.000 0.442 68 G N -1.888 106.836 108.800 -0.126 0.000 2.681 68 G HA2 -0.316 3.644 3.960 0.000 0.000 0.220 68 G HA3 -0.316 3.644 3.960 0.000 0.000 0.220 68 G C 0.390 175.204 174.900 -0.143 0.000 1.353 68 G CA 0.128 45.164 45.100 -0.106 0.000 0.872 68 G HN 0.332 nan 8.290 nan 0.000 0.557 69 T N -2.314 112.159 114.554 -0.135 0.000 3.010 69 T HA 0.402 4.752 4.350 0.000 0.000 0.257 69 T C 0.933 175.487 174.700 -0.243 0.000 1.020 69 T CA 0.681 62.673 62.100 -0.181 0.000 0.938 69 T CB 0.224 68.985 68.868 -0.180 0.000 1.049 69 T HN 0.718 nan 8.240 nan 0.000 0.522 70 R N 1.449 121.844 120.500 -0.176 0.000 2.410 70 R HA 0.721 5.061 4.340 0.000 0.000 0.288 70 R C -0.226 175.997 176.300 -0.127 0.000 1.051 70 R CA -0.650 55.322 56.100 -0.215 0.000 1.021 70 R CB 0.717 31.028 30.300 0.018 0.000 1.032 70 R HN 0.082 nan 8.270 nan 0.000 0.481 71 R N 1.238 121.623 120.500 -0.191 0.000 2.740 71 R HA 0.465 4.805 4.340 0.000 0.000 0.273 71 R C -1.267 175.167 176.300 0.222 0.000 0.998 71 R CA -1.021 55.082 56.100 0.005 0.000 0.900 71 R CB 1.998 32.221 30.300 -0.128 0.000 1.223 71 R HN 0.306 nan 8.270 nan 0.000 0.466 72 V N 1.584 121.707 119.914 0.348 0.000 2.513 72 V HA 0.496 4.616 4.120 0.000 0.000 0.299 72 V C -0.218 176.141 176.094 0.443 0.000 1.035 72 V CA -0.823 61.730 62.300 0.421 0.000 0.889 72 V CB 2.190 34.238 31.823 0.375 0.000 0.988 72 V HN 0.397 nan 8.190 nan 0.000 0.440 73 V N 3.798 123.978 119.914 0.444 0.000 2.495 73 V HA 0.617 4.737 4.120 0.000 0.000 0.298 73 V C 0.265 176.676 176.094 0.529 0.000 1.031 73 V CA -0.369 62.173 62.300 0.404 0.000 0.871 73 V CB 2.319 34.208 31.823 0.110 0.000 0.988 73 V HN 1.057 nan 8.190 nan 0.000 0.432 74 T N 1.686 116.573 114.554 0.555 0.000 2.945 74 T HA 0.839 5.189 4.350 0.000 0.000 0.286 74 T C 0.145 175.175 174.700 0.550 0.000 1.025 74 T CA -0.335 62.051 62.100 0.478 0.000 1.039 74 T CB 1.955 71.049 68.868 0.376 0.000 1.068 74 T HN 0.880 nan 8.240 nan 0.000 0.497 75 G N -0.595 108.447 108.800 0.404 0.000 2.597 75 G HA2 0.548 4.508 3.960 0.000 0.000 0.317 75 G HA3 0.548 4.508 3.960 0.000 0.000 0.317 75 G C 0.878 175.620 174.900 -0.264 0.000 1.230 75 G CA -0.590 44.604 45.100 0.157 0.000 0.996 75 G HN 1.019 nan 8.290 nan 0.000 0.490 76 G N -1.590 106.581 108.800 -1.049 0.000 2.534 76 G HA2 -0.049 3.911 3.960 0.000 0.000 0.217 76 G HA3 -0.049 3.911 3.960 0.000 0.000 0.217 76 G C 0.707 175.155 174.900 -0.753 0.000 1.128 76 G CA 0.599 45.127 45.100 -0.954 0.000 0.784 76 G HN 0.461 nan 8.290 nan 0.000 0.542 77 Y N -0.536 119.656 120.300 -0.180 0.000 2.507 77 Y HA 0.389 4.939 4.550 -0.000 0.000 0.254 77 Y C 1.805 177.701 175.900 -0.006 0.000 1.171 77 Y CA -0.124 57.955 58.100 -0.035 0.000 1.238 77 Y CB 0.868 39.353 38.460 0.041 0.000 1.148 77 Y HN 0.213 nan 8.280 nan 0.000 0.525 78 G N 0.157 109.001 108.800 0.073 0.000 2.148 78 G HA2 -0.232 3.728 3.960 0.000 0.000 0.203 78 G HA3 -0.232 3.728 3.960 0.000 0.000 0.203 78 G C -0.305 174.637 174.900 0.070 0.000 0.993 78 G CA -0.578 44.559 45.100 0.062 0.000 0.661 78 G HN 0.269 nan 8.290 nan 0.000 0.518 79 E N 0.797 121.069 120.200 0.119 0.000 2.442 79 E HA 0.450 4.800 4.350 0.000 0.000 0.262 79 E C 0.608 177.175 176.600 -0.054 0.000 1.004 79 E CA 0.715 57.131 56.400 0.027 0.000 0.928 79 E CB 0.425 30.242 29.700 0.196 0.000 0.937 79 E HN 0.584 nan 8.360 nan 0.000 0.446 80 Q N 1.872 121.504 119.800 -0.281 0.000 2.356 80 Q HA 0.485 4.825 4.340 0.000 0.000 0.270 80 Q C -1.215 174.560 176.000 -0.376 0.000 1.058 80 Q CA -0.730 54.976 55.803 -0.162 0.000 0.802 80 Q CB 1.709 30.433 28.738 -0.023 0.000 1.303 80 Q HN 0.504 nan 8.270 nan 0.000 0.444 81 Y N 0.461 120.902 120.300 0.235 0.000 2.477 81 Y HA 0.399 4.949 4.550 -0.000 0.000 0.347 81 Y C -0.910 175.240 175.900 0.418 0.000 0.981 81 Y CA -0.868 57.406 58.100 0.289 0.000 1.033 81 Y CB 1.855 40.431 38.460 0.192 0.000 1.245 81 Y HN 0.623 nan 8.280 nan 0.000 0.455 82 W N 3.163 124.669 121.300 0.345 0.000 2.433 82 W HA 0.634 5.294 4.660 -0.000 0.000 0.315 82 W C -1.188 175.426 176.519 0.158 0.000 1.087 82 W CA -0.701 56.771 57.345 0.212 0.000 1.205 82 W CB 1.923 31.456 29.460 0.122 0.000 1.288 82 W HN 0.469 nan 8.180 nan 0.000 0.504 83 S N 7.429 122.760 115.700 -0.616 0.000 2.779 83 S HA 0.340 4.810 4.470 0.000 0.000 0.293 83 S C -1.692 172.104 174.600 -1.341 0.000 1.150 83 S CA -1.381 56.207 58.200 -1.021 0.000 1.057 83 S CB 1.929 64.529 63.200 -1.000 0.000 1.021 83 S HN 0.464 nan 8.310 nan 0.000 0.485 84 P HA 0.207 nan 4.420 nan 0.000 0.249 84 P C -0.360 176.634 177.300 -0.510 0.000 1.229 84 P CA 0.400 62.935 63.100 -0.940 0.000 0.788 84 P CB -0.146 31.217 31.700 -0.561 0.000 1.072 85 D N -2.328 117.758 120.400 -0.524 0.000 2.992 85 D HA 0.065 4.705 4.640 0.000 0.000 0.372 85 D C -0.062 176.030 176.300 -0.347 0.000 1.374 85 D CA -0.979 52.811 54.000 -0.350 0.000 0.769 85 D CB -1.687 38.945 40.800 -0.280 0.000 1.215 85 D HN -0.051 nan 8.370 nan 0.000 0.473 86 H N 1.057 119.766 119.070 -0.602 0.000 2.604 86 H HA -0.306 4.250 4.556 0.000 0.000 0.321 86 H C -0.609 174.270 175.328 -0.749 0.000 1.132 86 H CA 1.248 56.824 56.048 -0.787 0.000 1.129 86 H CB -1.914 27.580 29.762 -0.446 0.000 1.526 86 H HN 0.357 nan 8.280 nan 0.000 0.415 87 Y N -4.234 115.695 120.300 -0.619 0.000 4.729 87 Y HA -0.332 4.218 4.550 0.000 0.000 0.239 87 Y C 1.781 177.382 175.900 -0.499 0.000 1.043 87 Y CA 0.911 58.560 58.100 -0.752 0.000 2.045 87 Y CB -2.157 36.082 38.460 -0.368 0.000 1.599 87 Y HN 0.510 nan 8.280 nan 0.000 0.655 88 A N -1.104 121.517 122.820 -0.330 0.000 1.968 88 A HA 0.215 4.535 4.320 0.000 0.000 0.217 88 A C 1.349 178.799 177.584 -0.222 0.000 1.169 88 A CA 1.987 53.911 52.037 -0.188 0.000 0.638 88 A CB 0.140 19.052 19.000 -0.147 0.000 0.812 88 A HN 0.424 nan 8.150 nan 0.000 0.446 89 T N -1.768 112.539 114.554 -0.410 0.000 2.900 89 T HA 0.616 4.966 4.350 0.000 0.000 0.303 89 T C -1.884 172.466 174.700 -0.582 0.000 1.142 89 T CA -0.444 61.462 62.100 -0.323 0.000 1.007 89 T CB 0.759 69.515 68.868 -0.185 0.000 1.156 89 T HN 0.104 nan 8.240 nan 0.000 0.490 90 F N 1.836 121.750 119.950 -0.061 0.000 2.569 90 F HA 0.535 5.062 4.527 0.000 0.000 0.312 90 F C 0.158 176.013 175.800 0.090 0.000 1.109 90 F CA -0.866 57.126 58.000 -0.013 0.000 0.919 90 F CB 2.441 41.412 39.000 -0.048 0.000 1.211 90 F HN 0.346 nan 8.300 nan 0.000 0.446 91 Q N 1.568 121.602 119.800 0.391 0.000 2.337 91 Q HA 0.297 4.637 4.340 0.000 0.000 0.266 91 Q C -1.040 175.221 176.000 0.436 0.000 1.023 91 Q CA -1.046 54.978 55.803 0.368 0.000 0.829 91 Q CB 2.871 31.813 28.738 0.340 0.000 1.306 91 Q HN 0.558 nan 8.270 nan 0.000 0.449 92 E N 2.361 122.768 120.200 0.345 0.000 2.324 92 E HA 0.119 4.469 4.350 0.000 0.000 0.271 92 E C -0.880 175.771 176.600 0.086 0.000 1.028 92 E CA -0.165 56.337 56.400 0.170 0.000 0.890 92 E CB 0.564 30.338 29.700 0.123 0.000 1.004 92 E HN 0.424 nan 8.360 nan 0.000 0.431 93 I N 4.149 124.723 120.570 0.007 0.000 2.396 93 I HA 0.029 4.199 4.170 0.000 0.000 0.289 93 I C 0.188 176.294 176.117 -0.019 0.000 1.056 93 I CA -0.183 61.126 61.300 0.016 0.000 1.365 93 I CB 0.713 38.725 38.000 0.020 0.000 1.407 93 I HN 0.482 nan 8.210 nan 0.000 0.509 94 D N 9.741 130.139 120.400 -0.004 0.000 2.347 94 D HA 0.196 4.836 4.640 0.000 0.000 0.235 94 D C -1.681 174.610 176.300 -0.016 0.000 1.149 94 D CA -2.295 51.700 54.000 -0.007 0.000 0.850 94 D CB 1.557 42.360 40.800 0.004 0.000 1.061 94 D HN 0.208 nan 8.370 nan 0.000 0.487 95 P HA -0.048 nan 4.420 nan 0.000 0.233 95 P C 0.934 178.224 177.300 -0.016 0.000 1.167 95 P CA 0.457 63.545 63.100 -0.019 0.000 0.770 95 P CB 0.077 31.766 31.700 -0.017 0.000 0.837 96 R N -0.407 120.086 120.500 -0.011 0.000 2.317 96 R HA 0.138 4.478 4.340 0.000 0.000 0.208 96 R C 0.459 176.753 176.300 -0.010 0.000 0.914 96 R CA 0.182 56.277 56.100 -0.009 0.000 1.060 96 R CB -1.281 29.016 30.300 -0.005 0.000 1.015 96 R HN 0.239 nan 8.270 nan 0.000 0.498 97 c N 0.000 118.592 118.600 -0.013 0.000 2.653 97 c HA 0.000 4.570 4.570 0.000 0.000 0.325 97 c CA 0.000 56.320 56.329 -0.015 0.000 1.963 97 c CB 0.000 42.504 42.510 -0.009 0.000 2.134 97 c HN 0.000 nan 8.230 nan 0.000 0.568