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 2zjp_1_M DATA FIRST_RESID 2 DATA SEQUENCE QTHIKINRGE LLRGIEQDHT RQLPDFRPGD TVRVDTKVRE GNRTRSQAFE DATA SEQUENCE GVVIAINGSG SRKSFTVRKI SFGEGVERVF PFASPLVNQV TIVERGKVRR DATA SEQUENCE AKLYYLRE 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.729 176.000 -0.451 0.000 1.003 2 Q CA 0.000 55.666 55.803 -0.228 0.000 1.022 2 Q CB 0.000 28.675 28.738 -0.106 0.000 1.108 3 T N 0.375 114.719 114.554 -0.350 0.000 2.869 3 T HA 0.381 4.731 4.350 -0.000 0.000 0.295 3 T C -0.011 174.446 174.700 -0.405 0.000 0.987 3 T CA -0.237 61.702 62.100 -0.269 0.000 1.109 3 T CB 0.509 69.309 68.868 -0.114 0.000 0.932 3 T HN 0.385 nan 8.240 nan 0.000 0.518 4 H N 2.880 121.950 119.070 -0.001 0.000 2.507 4 H HA 0.236 4.792 4.556 -0.000 0.000 0.281 4 H C 0.084 175.412 175.328 -0.001 0.000 1.160 4 H CA -0.701 55.346 56.048 -0.001 0.000 0.981 4 H CB -0.361 29.400 29.762 -0.001 0.000 1.665 4 H HN 0.577 nan 8.280 nan 0.000 0.554 5 I N -0.212 120.390 120.570 0.053 0.000 2.692 5 I HA 0.034 4.204 4.170 -0.000 0.000 0.284 5 I C 0.514 176.653 176.117 0.036 0.000 1.159 5 I CA -0.822 60.499 61.300 0.036 0.000 1.423 5 I CB 0.251 38.256 38.000 0.010 0.000 1.380 5 I HN -0.218 nan 8.210 nan 0.000 0.580 6 K N 6.044 126.462 120.400 0.030 0.000 2.351 6 K HA 0.423 4.743 4.320 -0.000 0.000 0.287 6 K C -0.732 175.877 176.600 0.015 0.000 1.068 6 K CA 0.418 56.720 56.287 0.024 0.000 0.998 6 K CB -0.155 32.355 32.500 0.017 0.000 0.968 6 K HN 0.448 nan 8.250 nan 0.000 0.464 7 I N 2.960 123.539 120.570 0.014 0.000 2.599 7 I HA 0.022 4.192 4.170 -0.000 0.000 0.285 7 I C -0.733 175.387 176.117 0.004 0.000 1.168 7 I CA -0.632 60.671 61.300 0.006 0.000 1.060 7 I CB 1.777 39.778 38.000 0.001 0.000 1.249 7 I HN 0.548 nan 8.210 nan 0.000 0.442 8 N N 6.761 125.462 118.700 0.001 0.000 2.819 8 N HA 0.044 4.784 4.740 -0.000 0.000 0.284 8 N C 1.519 177.027 175.510 -0.003 0.000 1.196 8 N CA -0.129 52.920 53.050 -0.000 0.000 1.114 8 N CB 0.313 38.799 38.487 -0.002 0.000 1.437 8 N HN 0.588 nan 8.380 nan 0.000 0.518 9 R N 1.318 121.816 120.500 -0.003 0.000 2.174 9 R HA -0.172 4.168 4.340 -0.000 0.000 0.253 9 R C 1.743 178.039 176.300 -0.007 0.000 1.165 9 R CA 1.663 57.759 56.100 -0.006 0.000 0.984 9 R CB -0.966 29.330 30.300 -0.007 0.000 0.873 9 R HN 0.322 nan 8.270 nan 0.000 0.456 10 G N 1.425 110.221 108.800 -0.007 0.000 2.806 10 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.214 10 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.214 10 G C 1.192 176.086 174.900 -0.011 0.000 1.331 10 G CA 1.149 46.244 45.100 -0.009 0.000 0.807 10 G HN 0.582 nan 8.290 nan 0.000 0.644 11 E N 0.062 120.255 120.200 -0.011 0.000 2.113 11 E HA -0.229 4.121 4.350 -0.000 0.000 0.210 11 E C 2.623 179.214 176.600 -0.015 0.000 1.040 11 E CA 1.481 57.873 56.400 -0.014 0.000 0.847 11 E CB -0.368 29.325 29.700 -0.012 0.000 0.755 11 E HN 0.427 nan 8.360 nan 0.000 0.459 12 L N -0.081 121.135 121.223 -0.012 0.000 2.085 12 L HA -0.293 4.047 4.340 -0.000 0.000 0.218 12 L C 2.567 179.428 176.870 -0.015 0.000 1.080 12 L CA 1.049 55.882 54.840 -0.012 0.000 0.776 12 L CB -0.397 41.657 42.059 -0.009 0.000 0.891 12 L HN 0.289 nan 8.230 nan 0.000 0.437 13 L N -0.912 120.303 121.223 -0.014 0.000 2.022 13 L HA -0.143 4.197 4.340 -0.000 0.000 0.204 13 L C 2.622 179.479 176.870 -0.022 0.000 1.076 13 L CA 1.534 56.366 54.840 -0.014 0.000 0.749 13 L CB -0.964 41.090 42.059 -0.010 0.000 0.903 13 L HN 0.161 nan 8.230 nan 0.000 0.439 14 R N -0.251 120.235 120.500 -0.023 0.000 2.189 14 R HA -0.288 4.052 4.340 -0.000 0.000 0.252 14 R C 2.070 178.344 176.300 -0.043 0.000 1.134 14 R CA 2.208 58.290 56.100 -0.030 0.000 0.954 14 R CB -1.113 29.171 30.300 -0.026 0.000 0.890 14 R HN 0.494 nan 8.270 nan 0.000 0.443 15 G N 1.281 110.058 108.800 -0.040 0.000 2.599 15 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 15 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 15 G C 1.049 175.904 174.900 -0.076 0.000 1.193 15 G CA 1.310 46.380 45.100 -0.050 0.000 0.778 15 G HN 0.409 nan 8.290 nan 0.000 0.589 16 I N 0.866 121.397 120.570 -0.065 0.000 2.204 16 I HA 0.339 4.509 4.170 -0.000 0.000 0.285 16 I C 0.812 176.875 176.117 -0.089 0.000 1.112 16 I CA 0.333 61.583 61.300 -0.082 0.000 1.502 16 I CB 0.372 38.354 38.000 -0.030 0.000 1.499 16 I HN 0.469 nan 8.210 nan 0.000 0.661 17 E N 1.566 121.675 120.200 -0.151 0.000 1.637 17 E HA -0.156 4.194 4.350 -0.000 0.000 0.219 17 E C 1.595 178.121 176.600 -0.124 0.000 1.053 17 E CA 0.279 56.620 56.400 -0.099 0.000 1.275 17 E CB -0.287 29.395 29.700 -0.031 0.000 4.322 17 E HN 0.527 nan 8.360 nan 0.000 0.847 18 Q N 1.162 120.893 119.800 -0.116 0.000 2.170 18 Q HA -0.155 4.185 4.340 -0.000 0.000 0.203 18 Q C 0.649 176.575 176.000 -0.124 0.000 0.976 18 Q CA 1.778 57.531 55.803 -0.083 0.000 0.858 18 Q CB -0.142 28.559 28.738 -0.063 0.000 0.907 18 Q HN 0.205 nan 8.270 nan 0.000 0.433 19 D N 0.671 120.909 120.400 -0.270 0.000 2.384 19 D HA -0.128 4.512 4.640 -0.000 0.000 0.222 19 D C 0.136 176.254 176.300 -0.302 0.000 0.976 19 D CA 0.895 54.681 54.000 -0.357 0.000 0.915 19 D CB 0.095 40.596 40.800 -0.499 0.000 0.896 19 D HN 0.529 nan 8.370 nan 0.000 0.523 20 H N -1.011 118.073 119.070 0.023 0.000 2.907 20 H HA 0.243 4.799 4.556 -0.000 0.000 0.233 20 H C -0.233 175.120 175.328 0.042 0.000 1.285 20 H CA -0.268 55.800 56.048 0.033 0.000 0.981 20 H CB -0.133 29.647 29.762 0.031 0.000 2.255 20 H HN -0.196 nan 8.280 nan 0.000 0.601 21 T N 1.417 116.041 114.554 0.118 0.000 2.888 21 T HA 0.517 4.867 4.350 -0.000 0.000 0.284 21 T C 0.091 174.857 174.700 0.109 0.000 1.017 21 T CA -0.754 61.402 62.100 0.093 0.000 1.022 21 T CB 2.377 71.268 68.868 0.037 0.000 1.013 21 T HN 0.248 nan 8.240 nan 0.000 0.465 22 R N 2.299 122.887 120.500 0.147 0.000 2.502 22 R HA 0.256 4.596 4.340 -0.000 0.000 0.298 22 R C -0.671 175.756 176.300 0.212 0.000 1.018 22 R CA -0.521 55.675 56.100 0.161 0.000 0.899 22 R CB 1.221 31.626 30.300 0.175 0.000 1.181 22 R HN 0.724 nan 8.270 nan 0.000 0.444 23 Q N 3.202 123.085 119.800 0.139 0.000 2.443 23 Q HA 0.433 4.773 4.340 -0.000 0.000 0.232 23 Q C -0.114 175.955 176.000 0.115 0.000 1.026 23 Q CA -0.058 55.825 55.803 0.132 0.000 0.924 23 Q CB 0.996 29.768 28.738 0.057 0.000 1.256 23 Q HN 0.471 nan 8.270 nan 0.000 0.519 24 L N -0.570 120.688 121.223 0.058 0.000 2.963 24 L HA 0.402 4.742 4.340 -0.000 0.000 0.273 24 L C -2.450 174.357 176.870 -0.105 0.000 1.078 24 L CA -2.287 52.533 54.840 -0.033 0.000 0.970 24 L CB 1.220 43.205 42.059 -0.124 0.000 1.564 24 L HN 0.413 nan 8.230 nan 0.000 0.381 25 P HA -0.012 nan 4.420 nan 0.000 0.260 25 P C -0.111 177.049 177.300 -0.232 0.000 1.185 25 P CA 0.367 63.452 63.100 -0.025 0.000 0.763 25 P CB 0.408 32.190 31.700 0.136 0.000 0.776 26 D N 5.454 125.735 120.400 -0.198 0.000 2.689 26 D HA -0.271 4.369 4.640 -0.000 0.000 0.420 26 D C 0.044 176.028 176.300 -0.527 0.000 1.128 26 D CA 2.248 56.086 54.000 -0.270 0.000 1.294 26 D CB -0.612 40.126 40.800 -0.102 0.000 1.419 26 D HN 0.442 nan 8.370 nan 0.000 0.505 27 F N -2.723 117.179 119.950 -0.080 0.000 1.880 27 F HA -0.252 4.275 4.527 -0.000 0.000 0.279 27 F C 0.451 176.213 175.800 -0.063 0.000 0.998 27 F CA 1.021 58.966 58.000 -0.091 0.000 0.901 27 F CB -0.855 38.050 39.000 -0.158 0.000 1.434 27 F HN 0.371 nan 8.300 nan 0.000 0.720 28 R N 1.139 121.782 120.500 0.238 0.000 2.562 28 R HA 0.421 4.761 4.340 -0.000 0.000 0.191 28 R C -2.259 174.135 176.300 0.158 0.000 0.835 28 R CA 0.549 56.742 56.100 0.156 0.000 1.036 28 R CB -0.109 30.227 30.300 0.060 0.000 1.437 28 R HN 0.592 nan 8.270 nan 0.000 0.654 29 P HA 0.363 nan 4.420 nan 0.000 0.345 29 P C -0.834 176.494 177.300 0.047 0.000 0.841 29 P CA -0.008 63.132 63.100 0.067 0.000 0.671 29 P CB 0.933 32.661 31.700 0.046 0.000 1.264 30 G N -0.084 108.736 108.800 0.033 0.000 2.939 30 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.278 30 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.278 30 G C -1.044 173.851 174.900 -0.009 0.000 1.487 30 G CA -0.078 45.033 45.100 0.019 0.000 0.935 30 G HN 0.624 nan 8.290 nan 0.000 0.553 31 D N 0.033 120.423 120.400 -0.018 0.000 2.329 31 D HA 0.700 5.340 4.640 -0.000 0.000 0.246 31 D C 0.778 177.026 176.300 -0.087 0.000 1.111 31 D CA 0.447 54.423 54.000 -0.040 0.000 0.941 31 D CB 1.204 41.992 40.800 -0.021 0.000 1.169 31 D HN 0.628 nan 8.370 nan 0.000 0.441 32 T N -0.836 113.652 114.554 -0.111 0.000 2.792 32 T HA 0.513 4.863 4.350 -0.000 0.000 0.303 32 T C -1.024 173.611 174.700 -0.109 0.000 1.310 32 T CA -0.713 61.286 62.100 -0.168 0.000 1.007 32 T CB 1.585 70.236 68.868 -0.362 0.000 1.335 32 T HN 0.086 nan 8.240 nan 0.000 0.504 33 V N 2.005 121.848 119.914 -0.117 0.000 2.398 33 V HA 0.478 4.598 4.120 -0.000 0.000 0.282 33 V C -0.129 175.907 176.094 -0.097 0.000 1.014 33 V CA -0.757 61.499 62.300 -0.072 0.000 0.838 33 V CB 1.193 32.983 31.823 -0.054 0.000 1.018 33 V HN 0.743 nan 8.190 nan 0.000 0.432 34 R N 4.520 124.959 120.500 -0.101 0.000 2.408 34 R HA 0.448 4.788 4.340 -0.000 0.000 0.308 34 R C -0.878 175.381 176.300 -0.068 0.000 1.210 34 R CA -0.323 55.682 56.100 -0.159 0.000 1.115 34 R CB 0.913 30.989 30.300 -0.373 0.000 1.127 34 R HN 0.470 nan 8.270 nan 0.000 0.523 35 V N 5.949 125.838 119.914 -0.041 0.000 2.341 35 V HA 0.014 4.134 4.120 -0.000 0.000 0.248 35 V C -0.045 176.060 176.094 0.018 0.000 1.107 35 V CA -0.169 62.132 62.300 0.001 0.000 1.069 35 V CB -0.356 31.464 31.823 -0.005 0.000 1.177 35 V HN 0.824 nan 8.190 nan 0.000 0.492 36 D N 2.833 123.267 120.400 0.058 0.000 2.294 36 D HA 0.367 5.007 4.640 -0.000 0.000 0.250 36 D C -0.003 176.352 176.300 0.091 0.000 1.058 36 D CA -0.414 53.643 54.000 0.095 0.000 0.950 36 D CB 1.203 42.122 40.800 0.199 0.000 1.158 36 D HN 0.285 nan 8.370 nan 0.000 0.453 37 T N 0.652 115.257 114.554 0.086 0.000 2.875 37 T HA 0.279 4.629 4.350 -0.000 0.000 0.284 37 T C 0.139 174.882 174.700 0.072 0.000 0.995 37 T CA -0.718 61.422 62.100 0.067 0.000 1.060 37 T CB 0.945 69.844 68.868 0.051 0.000 0.967 37 T HN 0.406 nan 8.240 nan 0.000 0.476 38 K N 3.166 123.602 120.400 0.059 0.000 3.135 38 K HA 0.222 4.542 4.320 -0.000 0.000 0.210 38 K C 1.476 178.098 176.600 0.037 0.000 1.176 38 K CA -0.153 56.166 56.287 0.053 0.000 1.064 38 K CB -0.129 32.405 32.500 0.056 0.000 1.009 38 K HN 0.520 nan 8.250 nan 0.000 0.472 39 V N -1.239 118.695 119.914 0.034 0.000 2.909 39 V HA -0.266 3.854 4.120 -0.000 0.000 0.265 39 V C 1.432 177.538 176.094 0.020 0.000 1.128 39 V CA 1.244 63.559 62.300 0.025 0.000 1.149 39 V CB -0.894 30.943 31.823 0.023 0.000 0.725 39 V HN 0.437 nan 8.190 nan 0.000 0.511 40 R N 0.998 121.510 120.500 0.020 0.000 2.357 40 R HA 0.087 4.427 4.340 -0.000 0.000 0.202 40 R C 0.271 176.578 176.300 0.013 0.000 1.047 40 R CA 0.487 56.595 56.100 0.014 0.000 1.034 40 R CB -0.310 29.997 30.300 0.012 0.000 0.875 40 R HN 0.686 nan 8.270 nan 0.000 0.473 41 E N 1.111 121.320 120.200 0.015 0.000 1.993 41 E HA 0.222 4.572 4.350 -0.000 0.000 0.271 41 E C 0.644 177.250 176.600 0.010 0.000 1.008 41 E CA -0.137 56.270 56.400 0.013 0.000 0.814 41 E CB 1.010 30.720 29.700 0.015 0.000 1.098 41 E HN 0.308 nan 8.360 nan 0.000 0.407 42 G N 4.325 113.129 108.800 0.008 0.000 2.651 42 G HA2 -0.495 3.465 3.960 -0.000 0.000 0.315 42 G HA3 -0.495 3.465 3.960 -0.000 0.000 0.315 42 G C 0.835 175.740 174.900 0.008 0.000 1.258 42 G CA 0.770 45.874 45.100 0.007 0.000 1.002 42 G HN 0.634 nan 8.290 nan 0.000 0.551 43 N N 0.658 119.363 118.700 0.008 0.000 2.245 43 N HA -0.069 4.671 4.740 -0.000 0.000 0.185 43 N C 1.357 176.873 175.510 0.010 0.000 1.036 43 N CA 0.726 53.781 53.050 0.008 0.000 0.857 43 N CB 0.116 38.608 38.487 0.007 0.000 1.015 43 N HN 0.767 nan 8.380 nan 0.000 0.436 44 R N 1.258 121.764 120.500 0.010 0.000 2.652 44 R HA -0.111 4.229 4.340 -0.000 0.000 0.266 44 R C -1.011 175.298 176.300 0.015 0.000 0.866 44 R CA 0.851 56.958 56.100 0.012 0.000 1.107 44 R CB -0.034 30.273 30.300 0.011 0.000 0.884 44 R HN 0.166 nan 8.270 nan 0.000 0.421 45 T N 6.018 120.581 114.554 0.016 0.000 3.016 45 T HA 0.166 4.516 4.350 -0.000 0.000 0.335 45 T C 0.458 175.171 174.700 0.023 0.000 1.176 45 T CA -0.530 61.582 62.100 0.020 0.000 0.987 45 T CB 0.677 69.557 68.868 0.019 0.000 1.073 45 T HN 0.562 nan 8.240 nan 0.000 0.547 46 R N 2.139 122.655 120.500 0.026 0.000 3.313 46 R HA 0.389 4.729 4.340 -0.000 0.000 0.183 46 R C 0.135 176.455 176.300 0.034 0.000 0.873 46 R CA 0.247 56.364 56.100 0.030 0.000 1.253 46 R CB 0.101 30.421 30.300 0.033 0.000 0.675 46 R HN 0.548 nan 8.270 nan 0.000 0.479 47 S N -0.500 115.225 115.700 0.041 0.000 2.532 47 S HA 0.080 4.550 4.470 -0.000 0.000 0.184 47 S C -1.481 173.148 174.600 0.049 0.000 0.639 47 S CA -0.718 57.509 58.200 0.045 0.000 0.834 47 S CB -0.296 62.924 63.200 0.033 0.000 1.421 47 S HN 0.558 nan 8.310 nan 0.000 0.444 48 Q N 1.668 121.511 119.800 0.072 0.000 2.256 48 Q HA 0.748 5.088 4.340 -0.000 0.000 0.232 48 Q C 0.046 176.093 176.000 0.078 0.000 0.965 48 Q CA -0.104 55.743 55.803 0.073 0.000 0.908 48 Q CB 1.467 30.268 28.738 0.105 0.000 1.209 48 Q HN 0.848 nan 8.270 nan 0.000 0.489 49 A N 2.090 124.936 122.820 0.044 0.000 2.802 49 A HA 0.350 4.670 4.320 -0.000 0.000 0.344 49 A C -1.279 176.317 177.584 0.019 0.000 1.215 49 A CA -0.423 51.632 52.037 0.030 0.000 0.821 49 A CB -0.138 18.853 19.000 -0.015 0.000 1.099 49 A HN 0.664 nan 8.150 nan 0.000 0.479 50 F N 1.968 121.934 119.950 0.027 0.000 2.427 50 F HA 0.460 4.987 4.527 0.000 0.000 0.352 50 F C 0.638 176.432 175.800 -0.011 0.000 1.100 50 F CA 0.572 58.600 58.000 0.045 0.000 1.191 50 F CB 0.922 40.021 39.000 0.166 0.000 1.128 50 F HN 0.672 nan 8.300 nan 0.000 0.533 51 E N 4.271 124.555 120.200 0.140 0.000 2.343 51 E HA 0.724 5.074 4.350 -0.000 0.000 0.286 51 E C -1.018 175.634 176.600 0.087 0.000 0.915 51 E CA -0.851 55.608 56.400 0.099 0.000 0.784 51 E CB 1.497 31.193 29.700 -0.007 0.000 1.251 51 E HN 0.826 nan 8.360 nan 0.000 0.407 52 G N 0.980 109.846 108.800 0.110 0.000 2.368 52 G HA2 0.387 4.347 3.960 -0.000 0.000 0.293 52 G HA3 0.387 4.347 3.960 -0.000 0.000 0.293 52 G C -0.662 174.281 174.900 0.071 0.000 1.467 52 G CA -0.371 44.783 45.100 0.090 0.000 0.804 52 G HN 0.633 nan 8.290 nan 0.000 0.535 53 V N -0.885 119.064 119.914 0.058 0.000 3.233 53 V HA 0.136 4.255 4.120 -0.000 0.000 0.290 53 V C 0.750 176.870 176.094 0.044 0.000 1.275 53 V CA 0.141 62.467 62.300 0.043 0.000 1.375 53 V CB 0.948 32.806 31.823 0.059 0.000 0.980 53 V HN 0.686 nan 8.190 nan 0.000 0.521 54 V N 4.612 124.540 119.914 0.022 0.000 2.448 54 V HA 0.412 4.532 4.120 -0.000 0.000 0.295 54 V C 0.574 176.693 176.094 0.041 0.000 1.025 54 V CA -0.107 62.216 62.300 0.038 0.000 0.859 54 V CB 1.650 33.463 31.823 -0.018 0.000 0.988 54 V HN 0.785 nan 8.190 nan 0.000 0.431 55 I N 2.160 122.759 120.570 0.048 0.000 4.154 55 I HA 0.800 4.970 4.170 -0.000 0.000 0.334 55 I C 0.415 176.493 176.117 -0.065 0.000 1.371 55 I CA -0.072 61.203 61.300 -0.043 0.000 1.110 55 I CB 0.748 38.717 38.000 -0.053 0.000 1.085 55 I HN 0.502 nan 8.210 nan 0.000 0.398 56 A N 2.332 125.200 122.820 0.079 0.000 2.555 56 A HA 0.663 4.983 4.320 -0.000 0.000 0.297 56 A C -0.480 177.256 177.584 0.253 0.000 1.060 56 A CA -0.581 51.525 52.037 0.115 0.000 0.710 56 A CB 0.872 19.951 19.000 0.132 0.000 1.282 56 A HN 0.431 nan 8.150 nan 0.000 0.399 57 I N -0.747 119.951 120.570 0.214 0.000 3.569 57 I HA 0.314 4.484 4.170 -0.000 0.000 0.334 57 I C -0.346 175.863 176.117 0.152 0.000 1.570 57 I CA -0.698 60.770 61.300 0.279 0.000 1.082 57 I CB -0.083 38.054 38.000 0.228 0.000 1.323 57 I HN 0.344 nan 8.210 nan 0.000 0.489 58 N N 3.461 122.240 118.700 0.131 0.000 2.293 58 N HA 0.243 4.983 4.740 -0.000 0.000 0.253 58 N C 0.901 176.424 175.510 0.023 0.000 1.248 58 N CA 1.609 54.701 53.050 0.070 0.000 0.845 58 N CB 0.431 38.965 38.487 0.079 0.000 1.073 58 N HN 0.739 nan 8.380 nan 0.000 0.464 59 G N 0.042 108.834 108.800 -0.013 0.000 2.615 59 G HA2 0.056 4.016 3.960 -0.000 0.000 0.218 59 G HA3 0.056 4.016 3.960 -0.000 0.000 0.218 59 G C -0.546 174.287 174.900 -0.112 0.000 1.339 59 G CA 0.133 45.204 45.100 -0.048 0.000 0.884 59 G HN 1.564 nan 8.290 nan 0.000 0.559 60 S N -2.482 113.142 115.700 -0.126 0.000 2.671 60 S HA 0.818 5.288 4.470 -0.000 0.000 0.270 60 S C 1.432 175.959 174.600 -0.122 0.000 1.166 60 S CA 0.645 58.744 58.200 -0.169 0.000 0.868 60 S CB 0.804 63.933 63.200 -0.118 0.000 1.190 60 S HN 3.215 nan 8.310 nan 0.000 0.494 61 G N 1.396 110.134 108.800 -0.104 0.000 2.581 61 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.289 61 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.289 61 G C 0.937 175.821 174.900 -0.026 0.000 1.303 61 G CA 0.579 45.648 45.100 -0.051 0.000 0.931 61 G HN 1.713 nan 8.290 nan 0.000 0.555 62 S N 0.050 115.762 115.700 0.019 0.000 2.420 62 S HA -0.143 4.327 4.470 -0.000 0.000 0.237 62 S C 2.257 176.881 174.600 0.040 0.000 1.023 62 S CA 2.095 60.332 58.200 0.061 0.000 0.991 62 S CB -0.222 63.037 63.200 0.098 0.000 0.792 62 S HN 0.591 nan 8.310 nan 0.000 0.488 63 R N 1.011 121.517 120.500 0.010 0.000 2.313 63 R HA 0.179 4.519 4.340 -0.000 0.000 0.199 63 R C 0.709 176.997 176.300 -0.019 0.000 0.958 63 R CA 0.159 56.261 56.100 0.003 0.000 1.047 63 R CB 0.053 30.351 30.300 -0.004 0.000 0.955 63 R HN 0.192 nan 8.270 nan 0.000 0.481 64 K N 1.836 122.191 120.400 -0.076 0.000 2.326 64 K HA 0.080 4.400 4.320 -0.000 0.000 0.275 64 K C -0.401 176.169 176.600 -0.049 0.000 1.018 64 K CA 0.161 56.322 56.287 -0.211 0.000 0.962 64 K CB 0.612 32.802 32.500 -0.517 0.000 0.953 64 K HN 0.115 nan 8.250 nan 0.000 0.475 65 S N 2.371 118.112 115.700 0.069 0.000 2.636 65 S HA 0.670 5.140 4.470 -0.000 0.000 0.268 65 S C -1.168 173.842 174.600 0.683 0.000 1.159 65 S CA -1.109 57.367 58.200 0.460 0.000 0.815 65 S CB 0.801 64.133 63.200 0.219 0.000 1.130 65 S HN 0.620 nan 8.310 nan 0.000 0.471 66 F N -1.369 118.847 119.950 0.445 0.000 2.654 66 F HA 0.862 5.389 4.527 0.000 0.000 0.308 66 F C -1.233 174.697 175.800 0.216 0.000 1.108 66 F CA -0.752 57.454 58.000 0.344 0.000 0.957 66 F CB 1.534 40.772 39.000 0.397 0.000 1.309 66 F HN 0.602 nan 8.300 nan 0.000 0.446 67 T N 2.544 117.266 114.554 0.279 0.000 2.824 67 T HA 0.608 4.958 4.350 -0.000 0.000 0.282 67 T C -0.960 173.840 174.700 0.167 0.000 0.993 67 T CA -0.723 61.449 62.100 0.120 0.000 0.967 67 T CB 1.548 70.476 68.868 0.100 0.000 0.960 67 T HN 0.935 nan 8.240 nan 0.000 0.441 68 V N 1.642 121.613 119.914 0.094 0.000 2.378 68 V HA 0.743 4.863 4.120 -0.000 0.000 0.288 68 V C -0.233 175.925 176.094 0.107 0.000 1.016 68 V CA -1.290 61.075 62.300 0.110 0.000 0.840 68 V CB 1.071 32.974 31.823 0.133 0.000 0.994 68 V HN 0.836 nan 8.190 nan 0.000 0.431 69 R N 4.006 124.589 120.500 0.139 0.000 2.254 69 R HA 0.671 5.011 4.340 -0.000 0.000 0.318 69 R C -0.485 175.940 176.300 0.209 0.000 1.031 69 R CA -0.192 56.003 56.100 0.159 0.000 0.905 69 R CB 1.143 31.517 30.300 0.124 0.000 1.050 69 R HN 0.937 nan 8.270 nan 0.000 0.456 70 K N 4.323 124.885 120.400 0.270 0.000 2.435 70 K HA 0.396 4.716 4.320 -0.000 0.000 0.251 70 K C -0.985 175.673 176.600 0.096 0.000 0.954 70 K CA -0.813 55.592 56.287 0.196 0.000 0.820 70 K CB 1.378 34.029 32.500 0.251 0.000 1.292 70 K HN 0.661 nan 8.250 nan 0.000 0.436 71 I N 3.040 123.619 120.570 0.015 0.000 2.578 71 I HA 0.089 4.259 4.170 -0.000 0.000 0.284 71 I C -0.147 175.929 176.117 -0.068 0.000 1.156 71 I CA -0.458 60.841 61.300 -0.002 0.000 1.165 71 I CB 1.172 39.176 38.000 0.007 0.000 1.567 71 I HN 0.457 nan 8.210 nan 0.000 0.546 72 S N 4.784 120.432 115.700 -0.086 0.000 2.505 72 S HA 0.362 4.832 4.470 -0.000 0.000 0.276 72 S C 0.110 174.718 174.600 0.013 0.000 1.274 72 S CA -0.022 58.073 58.200 -0.174 0.000 1.053 72 S CB -0.089 63.010 63.200 -0.168 0.000 0.919 72 S HN 0.389 nan 8.310 nan 0.000 0.490 73 F N 2.616 122.546 119.950 -0.034 0.000 2.143 73 F HA -0.212 4.315 4.527 -0.000 0.000 0.233 73 F C 1.670 177.464 175.800 -0.010 0.000 1.034 73 F CA 0.703 58.690 58.000 -0.021 0.000 0.907 73 F CB -1.398 37.590 39.000 -0.021 0.000 1.175 73 F HN 1.102 nan 8.300 nan 0.000 0.775 74 G N 1.731 110.625 108.800 0.156 0.000 2.302 74 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.292 74 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.292 74 G C 0.121 175.071 174.900 0.083 0.000 1.005 74 G CA 1.096 46.255 45.100 0.098 0.000 0.708 74 G HN 0.690 nan 8.290 nan 0.000 0.527 75 E N -0.594 119.661 120.200 0.092 0.000 2.290 75 E HA 0.471 4.821 4.350 -0.000 0.000 0.274 75 E C 0.445 177.088 176.600 0.071 0.000 0.889 75 E CA -0.427 56.019 56.400 0.076 0.000 0.760 75 E CB 1.502 31.250 29.700 0.079 0.000 1.206 75 E HN 0.285 nan 8.360 nan 0.000 0.419 76 G N 1.345 110.184 108.800 0.066 0.000 2.380 76 G HA2 0.364 4.324 3.960 -0.000 0.000 0.242 76 G HA3 0.364 4.324 3.960 -0.000 0.000 0.242 76 G C -0.341 174.615 174.900 0.094 0.000 1.298 76 G CA 0.077 45.222 45.100 0.076 0.000 0.878 76 G HN 0.207 nan 8.290 nan 0.000 0.542 77 V N 2.352 122.347 119.914 0.134 0.000 2.932 77 V HA 0.458 4.578 4.120 -0.000 0.000 0.307 77 V C -0.294 175.931 176.094 0.217 0.000 1.147 77 V CA -0.902 61.505 62.300 0.178 0.000 0.951 77 V CB 2.023 33.994 31.823 0.246 0.000 1.031 77 V HN 0.900 nan 8.190 nan 0.000 0.426 78 E N 2.330 122.592 120.200 0.103 0.000 2.396 78 E HA 0.806 5.156 4.350 -0.000 0.000 0.251 78 E C -1.140 175.329 176.600 -0.218 0.000 0.949 78 E CA -1.148 55.252 56.400 -0.001 0.000 0.834 78 E CB 1.909 31.611 29.700 0.004 0.000 1.309 78 E HN 0.361 nan 8.360 nan 0.000 0.405 79 R N 0.239 120.555 120.500 -0.307 0.000 2.579 79 R HA 0.296 4.636 4.340 -0.000 0.000 0.260 79 R C -1.729 174.330 176.300 -0.402 0.000 1.103 79 R CA -0.549 55.243 56.100 -0.513 0.000 0.942 79 R CB 1.616 31.358 30.300 -0.930 0.000 1.251 79 R HN 0.298 nan 8.270 nan 0.000 0.450 80 V N 4.522 124.160 119.914 -0.459 0.000 2.350 80 V HA 0.503 4.623 4.120 -0.000 0.000 0.276 80 V C -0.422 175.393 176.094 -0.465 0.000 1.028 80 V CA -0.257 61.850 62.300 -0.320 0.000 0.860 80 V CB 0.691 32.392 31.823 -0.204 0.000 0.990 80 V HN 0.486 nan 8.190 nan 0.000 0.453 81 F N 6.173 125.754 119.950 -0.614 0.000 2.508 81 F HA 0.551 5.078 4.527 0.000 0.000 0.325 81 F C -2.358 173.284 175.800 -0.262 0.000 1.090 81 F CA -2.479 55.134 58.000 -0.645 0.000 0.945 81 F CB 2.720 40.943 39.000 -1.296 0.000 1.156 81 F HN 0.309 nan 8.300 nan 0.000 0.463 82 P HA 0.206 nan 4.420 nan 0.000 0.273 82 P C 0.281 177.866 177.300 0.474 0.000 1.531 82 P CA -0.314 62.972 63.100 0.311 0.000 1.027 82 P CB 0.054 31.853 31.700 0.165 0.000 1.387 83 F N 2.352 122.502 119.950 0.332 0.000 2.213 83 F HA -0.260 4.267 4.527 0.000 0.000 0.299 83 F C 1.677 177.593 175.800 0.194 0.000 1.036 83 F CA 1.741 59.924 58.000 0.306 0.000 1.335 83 F CB -0.965 38.160 39.000 0.209 0.000 1.082 83 F HN 0.285 nan 8.300 nan 0.000 0.518 84 A N -1.078 121.949 122.820 0.345 0.000 2.674 84 A HA 0.360 4.680 4.320 -0.000 0.000 0.286 84 A C 0.593 178.275 177.584 0.164 0.000 0.980 84 A CA 0.057 52.225 52.037 0.219 0.000 1.028 84 A CB -0.321 18.794 19.000 0.191 0.000 1.199 84 A HN 0.042 nan 8.150 nan 0.000 0.499 85 S N 0.930 116.741 115.700 0.184 0.000 2.430 85 S HA 0.330 4.800 4.470 -0.000 0.000 0.282 85 S C -1.564 173.104 174.600 0.114 0.000 1.186 85 S CA -0.959 57.325 58.200 0.140 0.000 1.060 85 S CB 0.571 63.880 63.200 0.183 0.000 0.966 85 S HN 0.193 nan 8.310 nan 0.000 0.501 86 P HA -0.068 nan 4.420 nan 0.000 0.223 86 P C 0.549 177.889 177.300 0.067 0.000 1.140 86 P CA 1.008 64.142 63.100 0.057 0.000 0.783 86 P CB 0.073 31.791 31.700 0.028 0.000 0.759 87 L N -1.669 119.607 121.223 0.089 0.000 2.685 87 L HA 0.118 4.458 4.340 -0.000 0.000 0.233 87 L C -0.016 176.938 176.870 0.140 0.000 1.173 87 L CA -0.152 54.749 54.840 0.103 0.000 0.961 87 L CB 0.363 42.484 42.059 0.103 0.000 1.217 87 L HN -0.256 nan 8.230 nan 0.000 0.478 88 V N -0.386 119.603 119.914 0.124 0.000 2.378 88 V HA 0.190 4.310 4.120 -0.000 0.000 0.288 88 V C 0.441 176.572 176.094 0.061 0.000 1.016 88 V CA -0.463 61.896 62.300 0.098 0.000 0.840 88 V CB 1.608 33.502 31.823 0.118 0.000 0.994 88 V HN 0.158 nan 8.190 nan 0.000 0.431 89 N N 2.813 121.536 118.700 0.037 0.000 2.131 89 N HA 0.066 4.806 4.740 -0.000 0.000 0.190 89 N C 0.667 176.185 175.510 0.014 0.000 1.055 89 N CA 1.097 54.163 53.050 0.027 0.000 0.853 89 N CB 0.268 38.768 38.487 0.021 0.000 1.035 89 N HN 0.693 nan 8.380 nan 0.000 0.440 90 Q N -0.832 118.964 119.800 -0.007 0.000 2.648 90 Q HA 0.469 4.809 4.340 -0.000 0.000 0.300 90 Q C -1.642 174.326 176.000 -0.054 0.000 0.954 90 Q CA -0.682 55.109 55.803 -0.019 0.000 0.757 90 Q CB 2.381 31.112 28.738 -0.011 0.000 1.482 90 Q HN 0.005 nan 8.270 nan 0.000 0.437 91 V N -0.266 119.609 119.914 -0.065 0.000 3.141 91 V HA 0.813 4.933 4.120 -0.000 0.000 0.312 91 V C -0.647 175.400 176.094 -0.080 0.000 1.157 91 V CA -0.671 61.560 62.300 -0.114 0.000 1.041 91 V CB 2.056 33.767 31.823 -0.187 0.000 1.071 91 V HN 0.855 nan 8.190 nan 0.000 0.441 92 T N 1.822 116.314 114.554 -0.104 0.000 3.578 92 T HA 0.438 4.788 4.350 -0.000 0.000 0.343 92 T C -1.086 173.567 174.700 -0.079 0.000 1.126 92 T CA -0.465 61.597 62.100 -0.064 0.000 1.092 92 T CB 0.482 69.320 68.868 -0.051 0.000 1.160 92 T HN 0.457 nan 8.240 nan 0.000 0.469 93 I N 4.980 125.527 120.570 -0.039 0.000 2.813 93 I HA 0.153 4.323 4.170 -0.000 0.000 0.287 93 I C 1.437 177.531 176.117 -0.039 0.000 1.196 93 I CA 0.062 61.339 61.300 -0.038 0.000 1.421 93 I CB 0.860 38.868 38.000 0.013 0.000 1.365 93 I HN 0.511 nan 8.210 nan 0.000 0.591 94 V N 2.753 122.641 119.914 -0.044 0.000 3.612 94 V HA 0.104 4.224 4.120 -0.000 0.000 0.268 94 V C 0.161 176.243 176.094 -0.019 0.000 1.365 94 V CA 0.391 62.672 62.300 -0.032 0.000 1.044 94 V CB -0.193 31.607 31.823 -0.039 0.000 0.820 94 V HN 1.017 nan 8.190 nan 0.000 0.444 95 E N -0.174 120.018 120.200 -0.013 0.000 2.865 95 E HA 0.104 4.454 4.350 -0.000 0.000 0.320 95 E C -0.606 175.999 176.600 0.008 0.000 1.098 95 E CA -0.614 55.785 56.400 -0.001 0.000 0.632 95 E CB -0.303 29.396 29.700 -0.003 0.000 1.272 95 E HN 0.273 nan 8.360 nan 0.000 0.434 96 R N 1.365 121.875 120.500 0.017 0.000 2.465 96 R HA 0.121 4.461 4.340 -0.000 0.000 0.273 96 R C 0.551 176.865 176.300 0.024 0.000 0.952 96 R CA 1.456 57.572 56.100 0.027 0.000 1.103 96 R CB 0.219 30.533 30.300 0.023 0.000 0.861 96 R HN 0.548 nan 8.270 nan 0.000 0.425 97 G N 1.012 109.831 108.800 0.032 0.000 2.453 97 G HA2 0.403 4.363 3.960 -0.000 0.000 0.323 97 G HA3 0.403 4.363 3.960 -0.000 0.000 0.323 97 G C -1.222 173.697 174.900 0.033 0.000 1.198 97 G CA -0.636 44.484 45.100 0.032 0.000 0.959 97 G HN 0.285 nan 8.290 nan 0.000 0.482 98 K N 1.058 121.478 120.400 0.033 0.000 2.292 98 K HA 0.587 4.907 4.320 -0.000 0.000 0.270 98 K C -0.565 176.062 176.600 0.045 0.000 1.062 98 K CA -0.534 55.772 56.287 0.032 0.000 0.916 98 K CB 0.780 33.294 32.500 0.023 0.000 1.166 98 K HN 0.431 nan 8.250 nan 0.000 0.458 99 V N 4.277 124.222 119.914 0.052 0.000 3.703 99 V HA 0.605 4.725 4.120 -0.000 0.000 0.306 99 V C -0.356 175.777 176.094 0.065 0.000 1.407 99 V CA -0.419 61.928 62.300 0.078 0.000 0.974 99 V CB 1.911 33.792 31.823 0.096 0.000 1.188 99 V HN 0.839 nan 8.190 nan 0.000 0.477 100 R N -0.088 120.461 120.500 0.081 0.000 2.580 100 R HA 0.246 4.586 4.340 -0.000 0.000 0.285 100 R C -0.317 176.011 176.300 0.046 0.000 0.947 100 R CA -0.136 55.999 56.100 0.060 0.000 1.102 100 R CB 0.689 31.029 30.300 0.066 0.000 1.696 100 R HN 0.748 nan 8.270 nan 0.000 0.506 101 R N -0.209 120.314 120.500 0.038 0.000 2.518 101 R HA 0.497 4.837 4.340 -0.000 0.000 0.296 101 R C 0.001 176.255 176.300 -0.076 0.000 1.080 101 R CA -0.232 55.862 56.100 -0.010 0.000 0.922 101 R CB 1.391 31.692 30.300 0.002 0.000 1.184 101 R HN -0.059 nan 8.270 nan 0.000 0.445 102 A N 2.468 125.251 122.820 -0.062 0.000 2.258 102 A HA -0.174 4.146 4.320 -0.000 0.000 0.200 102 A C 0.641 178.121 177.584 -0.174 0.000 1.372 102 A CA 1.104 53.093 52.037 -0.080 0.000 0.914 102 A CB -0.417 18.559 19.000 -0.039 0.000 0.731 102 A HN 0.692 nan 8.150 nan 0.000 0.542 103 K N -1.989 118.231 120.400 -0.300 0.000 2.469 103 K HA 0.479 4.799 4.320 -0.000 0.000 0.228 103 K C 0.934 177.084 176.600 -0.751 0.000 1.266 103 K CA 0.730 56.652 56.287 -0.608 0.000 0.775 103 K CB -0.358 31.734 32.500 -0.680 0.000 1.582 103 K HN 0.488 nan 8.250 nan 0.000 0.415 104 L N 0.216 120.921 121.223 -0.863 0.000 4.885 104 L HA -0.248 4.092 4.340 -0.000 0.000 0.404 104 L C 0.979 177.384 176.870 -0.775 0.000 0.970 104 L CA 0.055 54.203 54.840 -1.153 0.000 1.426 104 L CB -1.640 40.097 42.059 -0.538 0.000 1.934 104 L HN 0.086 nan 8.230 nan 0.000 0.613 105 Y N 0.048 120.119 120.300 -0.380 0.000 2.181 105 Y HA -0.310 4.240 4.550 0.000 0.000 0.284 105 Y C 2.655 178.533 175.900 -0.037 0.000 1.179 105 Y CA 2.151 60.165 58.100 -0.143 0.000 1.179 105 Y CB -1.092 37.326 38.460 -0.071 0.000 0.973 105 Y HN 0.638 nan 8.280 nan 0.000 0.519 106 Y N -1.179 119.218 120.300 0.161 0.000 2.425 106 Y HA -0.203 4.347 4.550 0.000 0.000 0.285 106 Y C 1.656 177.603 175.900 0.078 0.000 1.170 106 Y CA 0.480 58.639 58.100 0.098 0.000 1.304 106 Y CB -1.860 36.636 38.460 0.061 0.000 0.972 106 Y HN 0.185 nan 8.280 nan 0.000 0.558 107 L N 0.490 122.054 121.223 0.568 0.000 2.313 107 L HA 0.025 4.365 4.340 -0.000 0.000 0.214 107 L C 1.438 178.435 176.870 0.212 0.000 1.119 107 L CA 0.406 55.483 54.840 0.396 0.000 0.809 107 L CB -0.391 41.845 42.059 0.295 0.000 0.933 107 L HN 0.074 nan 8.230 nan 0.000 0.449 108 R N 1.935 122.547 120.500 0.186 0.000 5.010 108 R HA 0.072 4.412 4.340 -0.000 0.000 0.175 108 R C -0.554 175.812 176.300 0.110 0.000 2.216 108 R CA 0.410 56.588 56.100 0.129 0.000 1.778 108 R CB -0.612 29.756 30.300 0.113 0.000 1.310 108 R HN 0.479 nan 8.270 nan 0.000 0.814 109 E N 0.000 120.266 120.200 0.110 0.000 2.725 109 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 109 E CA 0.000 56.449 56.400 0.082 0.000 0.976 109 E CB 0.000 29.748 29.700 0.080 0.000 0.812 109 E HN 0.000 nan 8.360 nan 0.000 0.440