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 2zm6_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 0.000 176.324 176.300 0.041 0.000 1.140 1 M CA 0.000 55.336 55.300 0.059 0.000 0.988 1 M CB 0.000 32.647 32.600 0.078 0.000 1.302 2 R N 0.218 120.761 120.500 0.071 0.000 2.778 2 R HA 0.711 5.051 4.340 0.000 0.000 0.277 2 R C -0.983 175.202 176.300 -0.193 0.000 0.977 2 R CA -1.028 55.008 56.100 -0.107 0.000 0.950 2 R CB 1.947 32.101 30.300 -0.244 0.000 1.165 2 R HN 0.496 nan 8.270 nan 0.000 0.474 3 R N 1.069 121.382 120.500 -0.311 0.000 2.615 3 R HA 0.332 4.672 4.340 0.000 0.000 0.270 3 R C -0.772 175.212 176.300 -0.527 0.000 1.081 3 R CA 0.165 56.138 56.100 -0.211 0.000 1.154 3 R CB 0.547 30.777 30.300 -0.117 0.000 1.063 3 R HN 0.505 nan 8.270 nan 0.000 0.519 4 Y N -0.879 119.396 120.300 -0.042 0.000 2.689 4 Y HA 0.254 4.804 4.550 -0.000 0.000 0.333 4 Y C -0.703 175.097 175.900 -0.168 0.000 1.208 4 Y CA -1.008 57.047 58.100 -0.075 0.000 1.055 4 Y CB 2.068 40.477 38.460 -0.086 0.000 1.304 4 Y HN 0.424 nan 8.280 nan 0.000 0.455 5 E N 1.069 121.269 120.200 0.000 0.000 2.218 5 E HA 0.547 4.897 4.350 0.000 0.000 0.263 5 E C -1.651 174.821 176.600 -0.213 0.000 0.879 5 E CA -0.760 55.449 56.400 -0.319 0.000 0.762 5 E CB 2.670 32.338 29.700 -0.053 0.000 1.166 5 E HN 0.231 nan 8.360 nan 0.000 0.415 6 V N 3.863 123.579 119.914 -0.330 0.000 2.275 6 V HA 0.180 4.300 4.120 0.000 0.000 0.272 6 V C -0.317 175.764 176.094 -0.023 0.000 1.028 6 V CA -0.923 61.303 62.300 -0.124 0.000 0.810 6 V CB 0.672 32.439 31.823 -0.094 0.000 1.043 6 V HN 0.567 nan 8.190 nan 0.000 0.453 7 N N 5.361 124.082 118.700 0.035 0.000 2.430 7 N HA 0.510 5.250 4.740 0.000 0.000 0.265 7 N C -0.624 174.963 175.510 0.128 0.000 1.100 7 N CA 0.023 53.157 53.050 0.140 0.000 0.961 7 N CB 1.430 40.026 38.487 0.182 0.000 1.075 7 N HN 0.544 nan 8.380 nan 0.000 0.478 8 I N 1.821 122.493 120.570 0.171 0.000 2.466 8 I HA 0.355 4.525 4.170 0.000 0.000 0.289 8 I C -0.614 175.523 176.117 0.033 0.000 1.026 8 I CA -0.976 60.391 61.300 0.110 0.000 1.078 8 I CB 2.043 40.139 38.000 0.160 0.000 1.249 8 I HN -0.065 nan 8.210 nan 0.000 0.429 9 V N 6.844 126.715 119.914 -0.071 0.000 2.483 9 V HA 0.525 4.645 4.120 0.000 0.000 0.297 9 V C -0.430 175.565 176.094 -0.166 0.000 1.027 9 V CA -0.526 61.616 62.300 -0.264 0.000 0.855 9 V CB 1.818 33.410 31.823 -0.387 0.000 0.995 9 V HN 0.545 nan 8.190 nan 0.000 0.424 10 L N 1.707 122.846 121.223 -0.140 0.000 2.327 10 L HA 0.695 5.035 4.340 0.000 0.000 0.258 10 L C 0.093 176.931 176.870 -0.054 0.000 1.024 10 L CA -0.913 53.886 54.840 -0.069 0.000 0.825 10 L CB 1.044 43.089 42.059 -0.024 0.000 1.386 10 L HN 0.418 nan 8.230 nan 0.000 0.417 11 N N 2.083 120.757 118.700 -0.043 0.000 2.138 11 N HA -0.059 4.681 4.740 0.000 0.000 0.271 11 N C -1.655 173.860 175.510 0.009 0.000 1.272 11 N CA -0.173 52.860 53.050 -0.027 0.000 0.819 11 N CB 0.918 39.388 38.487 -0.030 0.000 1.052 11 N HN 0.646 nan 8.380 nan 0.000 0.479 12 P HA -0.045 nan 4.420 nan 0.000 0.224 12 P C 0.285 177.623 177.300 0.063 0.000 1.157 12 P CA 0.768 63.923 63.100 0.091 0.000 0.799 12 P CB 0.230 31.972 31.700 0.070 0.000 0.809 13 N N 0.290 119.003 118.700 0.022 0.000 2.878 13 N HA 0.115 4.855 4.740 0.000 0.000 0.282 13 N C -0.370 175.130 175.510 -0.016 0.000 1.284 13 N CA 0.027 53.082 53.050 0.008 0.000 1.053 13 N CB -0.967 37.523 38.487 0.004 0.000 1.382 13 N HN 0.090 nan 8.380 nan 0.000 0.529 14 L N 1.061 122.260 121.223 -0.041 0.000 2.296 14 L HA 0.350 4.690 4.340 0.000 0.000 0.286 14 L C -0.030 176.789 176.870 -0.085 0.000 1.023 14 L CA -1.179 53.614 54.840 -0.079 0.000 0.812 14 L CB 1.316 43.296 42.059 -0.132 0.000 1.223 14 L HN 0.333 nan 8.230 nan 0.000 0.421 15 D N 1.008 121.371 120.400 -0.062 0.000 2.329 15 D HA 0.076 4.716 4.640 0.000 0.000 0.246 15 D C 0.864 177.126 176.300 -0.063 0.000 1.111 15 D CA -0.591 53.380 54.000 -0.050 0.000 0.941 15 D CB 0.968 41.750 40.800 -0.029 0.000 1.169 15 D HN 0.409 nan 8.370 nan 0.000 0.441 16 Q N 1.481 121.252 119.800 -0.047 0.000 2.105 16 Q HA -0.335 4.005 4.340 0.000 0.000 0.217 16 Q C 1.756 177.728 176.000 -0.045 0.000 1.029 16 Q CA 2.894 58.671 55.803 -0.043 0.000 0.899 16 Q CB -0.793 27.933 28.738 -0.020 0.000 1.000 16 Q HN 0.614 nan 8.270 nan 0.000 0.414 17 S N -0.223 115.457 115.700 -0.035 0.000 2.383 17 S HA -0.155 4.315 4.470 0.000 0.000 0.227 17 S C 1.818 176.396 174.600 -0.038 0.000 1.026 17 S CA 1.334 59.517 58.200 -0.030 0.000 0.981 17 S CB -0.231 62.956 63.200 -0.021 0.000 0.818 17 S HN 0.465 nan 8.310 nan 0.000 0.472 18 Q N 0.700 120.471 119.800 -0.049 0.000 2.033 18 Q HA 0.059 4.399 4.340 0.000 0.000 0.196 18 Q C 2.368 178.324 176.000 -0.074 0.000 0.970 18 Q CA 0.838 56.608 55.803 -0.054 0.000 0.828 18 Q CB -0.479 28.227 28.738 -0.054 0.000 0.895 18 Q HN 0.454 nan 8.270 nan 0.000 0.440 19 L N 0.937 122.091 121.223 -0.115 0.000 1.997 19 L HA -0.237 4.103 4.340 0.000 0.000 0.216 19 L C 2.277 179.085 176.870 -0.103 0.000 1.074 19 L CA 1.860 56.598 54.840 -0.169 0.000 0.763 19 L CB -0.440 41.441 42.059 -0.297 0.000 0.890 19 L HN 0.198 nan 8.230 nan 0.000 0.434 20 A N -0.802 121.976 122.820 -0.071 0.000 2.178 20 A HA -0.175 4.145 4.320 0.000 0.000 0.218 20 A C 2.042 179.616 177.584 -0.017 0.000 1.157 20 A CA 1.620 53.639 52.037 -0.029 0.000 0.689 20 A CB -0.702 18.287 19.000 -0.018 0.000 0.787 20 A HN 0.572 nan 8.150 nan 0.000 0.465 21 L N -0.403 120.803 121.223 -0.028 0.000 2.034 21 L HA -0.044 4.296 4.340 0.000 0.000 0.203 21 L C 2.172 179.033 176.870 -0.015 0.000 1.074 21 L CA 2.148 56.976 54.840 -0.020 0.000 0.748 21 L CB -0.614 41.430 42.059 -0.025 0.000 0.905 21 L HN 0.315 nan 8.230 nan 0.000 0.439 22 E N 0.491 120.677 120.200 -0.023 0.000 2.038 22 E HA -0.258 4.092 4.350 0.000 0.000 0.195 22 E C 2.130 178.734 176.600 0.007 0.000 1.000 22 E CA 1.570 57.961 56.400 -0.014 0.000 0.803 22 E CB -0.351 29.334 29.700 -0.025 0.000 0.750 22 E HN 0.564 nan 8.360 nan 0.000 0.448 23 K N 0.681 121.093 120.400 0.020 0.000 2.059 23 K HA -0.253 4.067 4.320 0.000 0.000 0.212 23 K C 2.237 178.866 176.600 0.049 0.000 1.050 23 K CA 1.720 58.048 56.287 0.068 0.000 0.927 23 K CB -0.253 32.294 32.500 0.079 0.000 0.714 23 K HN 0.074 nan 8.250 nan 0.000 0.447 24 E N 1.200 121.416 120.200 0.027 0.000 2.065 24 E HA -0.220 4.130 4.350 0.000 0.000 0.201 24 E C 1.853 178.455 176.600 0.004 0.000 1.016 24 E CA 1.754 58.164 56.400 0.016 0.000 0.818 24 E CB -0.183 29.521 29.700 0.006 0.000 0.749 24 E HN 0.283 nan 8.360 nan 0.000 0.453 25 I N 0.428 120.997 120.570 -0.002 0.000 2.069 25 I HA -0.337 3.833 4.170 0.000 0.000 0.237 25 I C 2.474 178.579 176.117 -0.021 0.000 1.053 25 I CA 1.521 62.815 61.300 -0.011 0.000 1.311 25 I CB -0.650 37.344 38.000 -0.011 0.000 1.030 25 I HN 0.191 nan 8.210 nan 0.000 0.398 26 I N 0.405 120.956 120.570 -0.031 0.000 2.113 26 I HA -0.379 3.791 4.170 0.000 0.000 0.242 26 I C 2.895 178.948 176.117 -0.107 0.000 1.057 26 I CA 1.567 62.816 61.300 -0.085 0.000 1.314 26 I CB -0.673 37.265 38.000 -0.104 0.000 1.022 26 I HN 0.410 nan 8.210 nan 0.000 0.408 27 Q N 0.256 120.017 119.800 -0.064 0.000 2.062 27 Q HA -0.292 4.048 4.340 0.000 0.000 0.209 27 Q C 2.332 178.311 176.000 -0.035 0.000 0.996 27 Q CA 1.969 57.747 55.803 -0.042 0.000 0.859 27 Q CB -0.567 28.179 28.738 0.013 0.000 0.920 27 Q HN 0.522 nan 8.270 nan 0.000 0.415 28 R N 0.095 120.581 120.500 -0.024 0.000 2.092 28 R HA -0.083 4.257 4.340 0.000 0.000 0.231 28 R C 2.229 178.513 176.300 -0.027 0.000 1.119 28 R CA 1.132 57.218 56.100 -0.024 0.000 0.970 28 R CB -0.173 30.115 30.300 -0.021 0.000 0.864 28 R HN 0.255 nan 8.270 nan 0.000 0.440 29 A N 1.236 124.047 122.820 -0.015 0.000 1.877 29 A HA -0.152 4.168 4.320 0.000 0.000 0.216 29 A C 2.168 179.798 177.584 0.077 0.000 1.186 29 A CA 1.273 53.330 52.037 0.033 0.000 0.620 29 A CB -0.665 18.359 19.000 0.040 0.000 0.822 29 A HN 0.319 nan 8.150 nan 0.000 0.443 30 L N -0.621 120.604 121.223 0.003 0.000 1.990 30 L HA -0.267 4.073 4.340 0.000 0.000 0.213 30 L C 2.646 179.532 176.870 0.026 0.000 1.072 30 L CA 2.052 56.891 54.840 -0.002 0.000 0.755 30 L CB -0.903 41.098 42.059 -0.096 0.000 0.889 30 L HN 0.501 nan 8.230 nan 0.000 0.432 31 E N -0.076 120.118 120.200 -0.009 0.000 2.209 31 E HA -0.254 4.096 4.350 0.000 0.000 0.196 31 E C 1.762 178.333 176.600 -0.049 0.000 0.993 31 E CA 1.276 57.665 56.400 -0.018 0.000 0.819 31 E CB -0.231 29.455 29.700 -0.023 0.000 0.745 31 E HN 0.478 nan 8.360 nan 0.000 0.477 32 N N -0.767 117.877 118.700 -0.094 0.000 2.459 32 N HA -0.118 4.622 4.740 0.000 0.000 0.181 32 N C 0.594 175.866 175.510 -0.397 0.000 1.046 32 N CA 0.692 53.588 53.050 -0.257 0.000 0.904 32 N CB 0.177 38.454 38.487 -0.350 0.000 0.964 32 N HN 0.139 nan 8.380 nan 0.000 0.444 33 Y N -1.686 118.582 120.300 -0.053 0.000 2.531 33 Y HA 0.332 4.882 4.550 0.000 0.000 0.249 33 Y C 1.448 177.319 175.900 -0.049 0.000 1.168 33 Y CA 0.002 58.069 58.100 -0.056 0.000 1.226 33 Y CB 1.009 39.423 38.460 -0.076 0.000 1.177 33 Y HN 0.030 nan 8.280 nan 0.000 0.527 34 G N 0.647 109.483 108.800 0.060 0.000 2.159 34 G HA2 -0.276 3.684 3.960 0.000 0.000 0.256 34 G HA3 -0.276 3.684 3.960 0.000 0.000 0.256 34 G C 0.292 175.213 174.900 0.036 0.000 0.977 34 G CA 0.020 45.142 45.100 0.037 0.000 0.652 34 G HN 0.565 nan 8.290 nan 0.000 0.531 35 A N 0.924 123.763 122.820 0.032 0.000 2.410 35 A HA 0.633 4.953 4.320 0.000 0.000 0.292 35 A C 0.904 178.498 177.584 0.016 0.000 1.232 35 A CA -0.066 51.980 52.037 0.015 0.000 0.893 35 A CB -0.023 18.962 19.000 -0.025 0.000 1.131 35 A HN 0.615 nan 8.150 nan 0.000 0.530 36 R N 2.288 122.807 120.500 0.031 0.000 2.298 36 R HA 0.393 4.733 4.340 0.000 0.000 0.310 36 R C -0.705 175.625 176.300 0.049 0.000 1.068 36 R CA -0.694 55.428 56.100 0.037 0.000 0.957 36 R CB 0.672 30.995 30.300 0.039 0.000 1.003 36 R HN 0.336 nan 8.270 nan 0.000 0.454 37 V N 3.272 123.223 119.914 0.061 0.000 2.508 37 V HA -0.023 4.097 4.120 0.000 0.000 0.281 37 V C 1.289 177.443 176.094 0.100 0.000 1.041 37 V CA 0.173 62.529 62.300 0.095 0.000 1.016 37 V CB 1.022 32.931 31.823 0.144 0.000 0.984 37 V HN 0.880 nan 8.190 nan 0.000 0.478 38 E N 3.368 123.632 120.200 0.108 0.000 2.318 38 E HA 0.068 4.418 4.350 0.000 0.000 0.193 38 E C 0.372 177.059 176.600 0.144 0.000 0.998 38 E CA 0.462 56.929 56.400 0.112 0.000 0.859 38 E CB 0.447 30.212 29.700 0.109 0.000 0.812 38 E HN 0.855 nan 8.360 nan 0.000 0.492 39 K N -1.893 118.621 120.400 0.190 0.000 2.991 39 K HA 0.237 4.557 4.320 0.000 0.000 0.309 39 K C -1.543 175.250 176.600 0.321 0.000 1.122 39 K CA -0.621 55.800 56.287 0.223 0.000 0.879 39 K CB 0.890 33.512 32.500 0.202 0.000 1.418 39 K HN -0.088 nan 8.250 nan 0.000 0.369 40 V N 0.063 120.124 119.914 0.245 0.000 2.925 40 V HA 0.648 4.768 4.120 0.000 0.000 0.311 40 V C -1.626 174.548 176.094 0.133 0.000 1.104 40 V CA -0.233 62.186 62.300 0.198 0.000 0.954 40 V CB 2.128 33.889 31.823 -0.103 0.000 1.022 40 V HN 0.874 nan 8.190 nan 0.000 0.427 41 E N 3.409 123.692 120.200 0.138 0.000 2.234 41 E HA 0.436 4.786 4.350 0.000 0.000 0.266 41 E C -1.337 175.258 176.600 -0.009 0.000 0.877 41 E CA -0.482 55.914 56.400 -0.008 0.000 0.758 41 E CB 2.520 32.111 29.700 -0.182 0.000 1.170 41 E HN 0.773 nan 8.360 nan 0.000 0.415 42 E N 4.271 124.457 120.200 -0.023 0.000 2.149 42 E HA 0.130 4.480 4.350 0.000 0.000 0.255 42 E C 0.328 176.897 176.600 -0.053 0.000 0.888 42 E CA -0.284 56.111 56.400 -0.009 0.000 0.742 42 E CB 0.619 30.347 29.700 0.046 0.000 1.164 42 E HN 0.369 nan 8.360 nan 0.000 0.422 43 L N 2.935 124.112 121.223 -0.077 0.000 2.249 43 L HA 0.204 4.544 4.340 0.000 0.000 0.207 43 L C 1.413 178.174 176.870 -0.181 0.000 1.090 43 L CA 1.726 56.496 54.840 -0.116 0.000 0.802 43 L CB -1.587 40.395 42.059 -0.128 0.000 0.947 43 L HN 0.860 nan 8.230 nan 0.000 0.453 44 G N 0.261 108.870 108.800 -0.318 0.000 2.509 44 G HA2 -0.296 3.664 3.960 0.000 0.000 0.259 44 G HA3 -0.296 3.664 3.960 0.000 0.000 0.259 44 G C 0.052 174.654 174.900 -0.497 0.000 1.169 44 G CA -0.238 44.370 45.100 -0.820 0.000 0.953 44 G HN 0.116 nan 8.290 nan 0.000 0.563 45 L N 1.327 122.340 121.223 -0.350 0.000 2.455 45 L HA 0.484 4.824 4.340 0.000 0.000 0.272 45 L C 1.077 177.950 176.870 0.005 0.000 1.174 45 L CA 0.423 55.233 54.840 -0.050 0.000 0.869 45 L CB 0.439 42.517 42.059 0.032 0.000 1.130 45 L HN 0.610 nan 8.230 nan 0.000 0.474 46 R N 2.789 123.350 120.500 0.101 0.000 2.707 46 R HA 0.385 4.725 4.340 0.000 0.000 0.272 46 R C -0.908 175.441 176.300 0.081 0.000 1.011 46 R CA -1.046 55.062 56.100 0.013 0.000 0.893 46 R CB 2.515 32.708 30.300 -0.180 0.000 1.233 46 R HN 0.515 nan 8.270 nan 0.000 0.464 47 R N 2.228 122.742 120.500 0.024 0.000 2.389 47 R HA 0.285 4.625 4.340 0.000 0.000 0.295 47 R C -0.398 175.926 176.300 0.040 0.000 1.075 47 R CA -0.218 55.904 56.100 0.037 0.000 1.005 47 R CB 0.537 30.847 30.300 0.017 0.000 0.987 47 R HN 0.424 nan 8.270 nan 0.000 0.452 48 L N 3.650 124.902 121.223 0.049 0.000 2.371 48 L HA 0.218 4.558 4.340 0.000 0.000 0.272 48 L C 1.460 178.357 176.870 0.044 0.000 1.124 48 L CA -0.307 54.550 54.840 0.027 0.000 0.816 48 L CB 1.416 43.436 42.059 -0.066 0.000 1.129 48 L HN 0.845 nan 8.230 nan 0.000 0.448 49 A N 3.273 126.151 122.820 0.097 0.000 1.902 49 A HA -0.122 4.198 4.320 0.000 0.000 0.217 49 A C 0.502 178.221 177.584 0.226 0.000 1.181 49 A CA 1.444 53.577 52.037 0.160 0.000 0.623 49 A CB -0.372 18.759 19.000 0.219 0.000 0.818 49 A HN 0.709 nan 8.150 nan 0.000 0.443 50 Y N -2.324 118.001 120.300 0.042 0.000 2.570 50 Y HA 0.712 5.262 4.550 -0.000 0.000 0.345 50 Y C -3.125 172.801 175.900 0.043 0.000 1.014 50 Y CA -4.134 53.987 58.100 0.036 0.000 1.063 50 Y CB 0.673 39.152 38.460 0.032 0.000 1.272 50 Y HN -0.103 nan 8.280 nan 0.000 0.477 51 P HA 0.243 nan 4.420 nan 0.000 0.276 51 P C -0.673 176.586 177.300 -0.068 0.000 1.264 51 P CA 0.439 63.535 63.100 -0.007 0.000 0.769 51 P CB 0.860 32.593 31.700 0.055 0.000 0.840 52 I N 2.712 123.175 120.570 -0.177 0.000 2.304 52 I HA 0.329 4.499 4.170 0.000 0.000 0.291 52 I C 0.740 176.823 176.117 -0.056 0.000 1.018 52 I CA -0.622 60.590 61.300 -0.146 0.000 1.260 52 I CB 0.739 38.607 38.000 -0.221 0.000 1.390 52 I HN 0.471 nan 8.210 nan 0.000 0.475 53 A N 5.266 128.079 122.820 -0.011 0.000 2.578 53 A HA -0.249 4.071 4.320 0.000 0.000 0.298 53 A C 1.103 178.686 177.584 -0.002 0.000 1.472 53 A CA 0.852 52.887 52.037 -0.002 0.000 0.734 53 A CB -1.599 17.393 19.000 -0.013 0.000 1.091 53 A HN 0.924 nan 8.150 nan 0.000 0.426 54 K N -1.106 119.300 120.400 0.010 0.000 3.510 54 K HA -0.224 4.096 4.320 0.000 0.000 0.312 54 K C -0.060 176.543 176.600 0.005 0.000 1.271 54 K CA 1.999 58.294 56.287 0.012 0.000 1.002 54 K CB -1.056 31.451 32.500 0.011 0.000 1.262 54 K HN 0.983 nan 8.250 nan 0.000 0.424 55 D N -0.338 120.058 120.400 -0.007 0.000 2.414 55 D HA 0.139 4.779 4.640 0.000 0.000 0.232 55 D C -1.687 174.603 176.300 -0.018 0.000 1.070 55 D CA -2.047 51.948 54.000 -0.009 0.000 0.839 55 D CB 1.288 42.082 40.800 -0.010 0.000 1.079 55 D HN -0.109 nan 8.370 nan 0.000 0.521 56 P HA -0.134 nan 4.420 nan 0.000 0.231 56 P C -0.232 177.074 177.300 0.011 0.000 1.154 56 P CA 0.872 63.974 63.100 0.003 0.000 0.762 56 P CB 0.590 32.299 31.700 0.016 0.000 0.790 57 Q N -1.584 118.224 119.800 0.014 0.000 2.553 57 Q HA 0.719 5.059 4.340 0.000 0.000 0.293 57 Q C -0.474 175.548 176.000 0.036 0.000 1.038 57 Q CA -0.967 54.863 55.803 0.046 0.000 0.777 57 Q CB 2.439 31.209 28.738 0.053 0.000 1.487 57 Q HN -0.017 nan 8.270 nan 0.000 0.426 58 G N -0.178 108.673 108.800 0.085 0.000 2.698 58 G HA2 0.446 4.406 3.960 0.000 0.000 0.293 58 G HA3 0.446 4.406 3.960 0.000 0.000 0.293 58 G C -2.414 172.491 174.900 0.009 0.000 1.437 58 G CA -0.425 44.654 45.100 -0.035 0.000 0.852 58 G HN 0.387 nan 8.290 nan 0.000 0.499 59 Y N 0.374 120.566 120.300 -0.179 0.000 2.320 59 Y HA 0.689 5.239 4.550 -0.000 0.000 0.334 59 Y C -0.863 174.930 175.900 -0.178 0.000 1.055 59 Y CA -0.649 57.416 58.100 -0.058 0.000 1.143 59 Y CB 1.083 39.516 38.460 -0.045 0.000 1.193 59 Y HN 0.310 nan 8.280 nan 0.000 0.477 60 F N 6.308 126.097 119.950 -0.268 0.000 2.467 60 F HA 0.550 5.077 4.527 -0.000 0.000 0.336 60 F C -0.918 174.864 175.800 -0.029 0.000 1.123 60 F CA -0.678 57.275 58.000 -0.079 0.000 0.964 60 F CB 1.098 40.049 39.000 -0.081 0.000 1.136 60 F HN 0.201 nan 8.300 nan 0.000 0.447 61 L N 2.234 123.603 121.223 0.243 0.000 2.333 61 L HA 0.580 4.920 4.340 0.000 0.000 0.269 61 L C -1.361 175.646 176.870 0.229 0.000 1.010 61 L CA -0.890 54.048 54.840 0.163 0.000 0.818 61 L CB 2.344 44.516 42.059 0.188 0.000 1.306 61 L HN 0.679 nan 8.230 nan 0.000 0.430 62 W N 1.872 123.064 121.300 -0.180 0.000 3.022 62 W HA 0.585 5.245 4.660 0.000 0.000 0.335 62 W C -1.929 174.459 176.519 -0.219 0.000 1.133 62 W CA -0.536 56.762 57.345 -0.078 0.000 1.219 62 W CB 1.491 30.925 29.460 -0.044 0.000 1.409 62 W HN 0.226 nan 8.180 nan 0.000 0.507 63 Y N 4.060 123.971 120.300 -0.648 0.000 2.317 63 Y HA 0.153 4.703 4.550 0.000 0.000 0.329 63 Y C 0.041 175.468 175.900 -0.789 0.000 1.101 63 Y CA -0.923 56.879 58.100 -0.497 0.000 1.228 63 Y CB 1.837 40.170 38.460 -0.211 0.000 1.123 63 Y HN 0.403 nan 8.280 nan 0.000 0.457 64 Q N 4.023 123.425 119.800 -0.662 0.000 2.641 64 Q HA 0.323 4.663 4.340 0.000 0.000 0.225 64 Q C -0.442 175.529 176.000 -0.048 0.000 1.309 64 Q CA -0.425 55.169 55.803 -0.347 0.000 0.935 64 Q CB 0.228 28.976 28.738 0.018 0.000 1.557 64 Q HN 0.593 nan 8.270 nan 0.000 0.563 65 V N 0.708 120.607 119.914 -0.024 0.000 2.743 65 V HA 0.396 4.516 4.120 0.000 0.000 0.301 65 V C -0.159 176.003 176.094 0.113 0.000 1.057 65 V CA -0.519 61.805 62.300 0.040 0.000 1.006 65 V CB 1.826 33.643 31.823 -0.011 0.000 1.024 65 V HN 0.709 nan 8.190 nan 0.000 0.473 66 E N 5.108 125.367 120.200 0.099 0.000 3.312 66 E HA 0.322 4.672 4.350 0.000 0.000 0.215 66 E C -0.089 176.583 176.600 0.120 0.000 1.160 66 E CA -0.495 55.979 56.400 0.123 0.000 1.267 66 E CB 0.581 30.325 29.700 0.074 0.000 1.361 66 E HN 0.922 nan 8.360 nan 0.000 0.433 67 M N -0.751 118.934 119.600 0.142 0.000 2.245 67 M HA 0.597 5.077 4.480 0.000 0.000 0.292 67 M C -2.418 173.946 176.300 0.108 0.000 1.176 67 M CA -2.056 53.291 55.300 0.079 0.000 1.035 67 M CB 0.085 32.678 32.600 -0.013 0.000 1.440 67 M HN -0.167 nan 8.290 nan 0.000 0.494 68 P HA 0.148 nan 4.420 nan 0.000 0.276 68 P C -0.539 176.794 177.300 0.055 0.000 1.230 68 P CA -0.074 63.063 63.100 0.063 0.000 0.776 68 P CB 0.703 32.432 31.700 0.048 0.000 0.888 69 E N 2.566 122.815 120.200 0.082 0.000 2.012 69 E HA -0.297 4.053 4.350 0.000 0.000 0.211 69 E C 1.546 178.163 176.600 0.028 0.000 1.029 69 E CA 1.864 58.315 56.400 0.084 0.000 0.867 69 E CB -0.628 29.118 29.700 0.078 0.000 0.790 69 E HN 0.640 nan 8.360 nan 0.000 0.482 70 D N 0.835 121.249 120.400 0.023 0.000 2.254 70 D HA -0.263 4.377 4.640 0.000 0.000 0.201 70 D C 1.249 177.542 176.300 -0.012 0.000 0.998 70 D CA 1.334 55.339 54.000 0.008 0.000 0.885 70 D CB -0.265 40.545 40.800 0.017 0.000 0.915 70 D HN 0.142 nan 8.370 nan 0.000 0.460 71 R N -0.014 120.474 120.500 -0.020 0.000 2.609 71 R HA 0.248 4.588 4.340 0.000 0.000 0.326 71 R C 1.520 177.714 176.300 -0.177 0.000 1.090 71 R CA -0.250 55.818 56.100 -0.054 0.000 1.072 71 R CB 0.902 31.235 30.300 0.055 0.000 1.330 71 R HN 0.078 nan 8.270 nan 0.000 0.572 72 V N 0.456 120.258 119.914 -0.186 0.000 2.379 72 V HA -0.189 3.931 4.120 0.000 0.000 0.243 72 V C 1.843 177.769 176.094 -0.279 0.000 1.035 72 V CA 1.341 63.456 62.300 -0.307 0.000 1.035 72 V CB -0.286 31.302 31.823 -0.391 0.000 0.673 72 V HN 0.417 nan 8.190 nan 0.000 0.457 73 N N 0.617 119.205 118.700 -0.188 0.000 2.104 73 N HA -0.204 4.536 4.740 0.000 0.000 0.190 73 N C 1.534 176.924 175.510 -0.200 0.000 1.024 73 N CA 1.859 54.815 53.050 -0.157 0.000 0.853 73 N CB -0.320 38.110 38.487 -0.095 0.000 1.008 73 N HN 0.553 nan 8.380 nan 0.000 0.424 74 D N 1.686 121.944 120.400 -0.236 0.000 2.117 74 D HA -0.126 4.514 4.640 0.000 0.000 0.197 74 D C 2.111 178.086 176.300 -0.542 0.000 0.987 74 D CA 0.265 54.084 54.000 -0.302 0.000 0.829 74 D CB -0.224 40.438 40.800 -0.232 0.000 0.961 74 D HN 0.107 nan 8.370 nan 0.000 0.460 75 L N 1.526 122.295 121.223 -0.756 0.000 2.034 75 L HA -0.279 4.061 4.340 0.000 0.000 0.217 75 L C 2.242 178.845 176.870 -0.444 0.000 1.077 75 L CA 2.186 56.529 54.840 -0.828 0.000 0.769 75 L CB -0.995 40.738 42.059 -0.544 0.000 0.890 75 L HN -0.073 nan 8.230 nan 0.000 0.435 76 A N -0.235 122.399 122.820 -0.312 0.000 1.855 76 A HA -0.206 4.114 4.320 0.000 0.000 0.215 76 A C 2.260 179.755 177.584 -0.147 0.000 1.191 76 A CA 1.340 53.262 52.037 -0.193 0.000 0.613 76 A CB -0.602 18.307 19.000 -0.152 0.000 0.829 76 A HN 0.469 nan 8.150 nan 0.000 0.442 77 R N -0.735 119.677 120.500 -0.146 0.000 2.153 77 R HA -0.250 4.090 4.340 0.000 0.000 0.252 77 R C 2.164 178.426 176.300 -0.063 0.000 1.158 77 R CA 1.942 57.988 56.100 -0.090 0.000 0.975 77 R CB -0.240 30.013 30.300 -0.078 0.000 0.871 77 R HN 0.665 nan 8.270 nan 0.000 0.450 78 E N 0.574 120.727 120.200 -0.078 0.000 2.158 78 E HA -0.041 4.309 4.350 0.000 0.000 0.191 78 E C 1.841 178.428 176.600 -0.022 0.000 0.982 78 E CA 0.659 57.056 56.400 -0.005 0.000 0.823 78 E CB -0.038 29.722 29.700 0.101 0.000 0.766 78 E HN 0.247 nan 8.360 nan 0.000 0.468 79 L N 0.109 121.294 121.223 -0.064 0.000 2.156 79 L HA 0.007 4.347 4.340 0.000 0.000 0.208 79 L C 1.594 178.438 176.870 -0.042 0.000 1.095 79 L CA 0.792 55.597 54.840 -0.058 0.000 0.770 79 L CB -0.047 41.958 42.059 -0.090 0.000 0.914 79 L HN 0.012 nan 8.230 nan 0.000 0.439 80 R N -0.164 120.309 120.500 -0.044 0.000 2.823 80 R HA 0.101 4.441 4.340 0.000 0.000 0.250 80 R C 1.209 177.496 176.300 -0.023 0.000 1.332 80 R CA 0.117 56.197 56.100 -0.032 0.000 1.259 80 R CB 0.002 30.281 30.300 -0.034 0.000 1.225 80 R HN 0.436 nan 8.270 nan 0.000 0.545 81 I N -0.283 120.276 120.570 -0.019 0.000 3.039 81 I HA 0.002 4.172 4.170 0.000 0.000 0.270 81 I C 0.816 176.926 176.117 -0.012 0.000 1.150 81 I CA -0.129 61.163 61.300 -0.013 0.000 1.448 81 I CB 0.146 38.142 38.000 -0.007 0.000 1.197 81 I HN 0.039 nan 8.210 nan 0.000 0.450 82 R N 2.139 122.630 120.500 -0.014 0.000 2.538 82 R HA -0.054 4.286 4.340 0.000 0.000 0.282 82 R C -0.103 176.187 176.300 -0.016 0.000 1.009 82 R CA 0.441 56.532 56.100 -0.015 0.000 1.063 82 R CB 0.047 30.337 30.300 -0.016 0.000 0.945 82 R HN 0.190 nan 8.270 nan 0.000 0.414 83 D N 1.032 121.423 120.400 -0.015 0.000 2.352 83 D HA -0.019 4.621 4.640 0.000 0.000 0.232 83 D C 0.813 177.102 176.300 -0.019 0.000 1.055 83 D CA 0.567 54.558 54.000 -0.015 0.000 0.891 83 D CB 0.280 41.072 40.800 -0.012 0.000 0.897 83 D HN 0.349 nan 8.370 nan 0.000 0.529 84 N N -0.723 117.964 118.700 -0.022 0.000 2.407 84 N HA 0.030 4.770 4.740 0.000 0.000 0.182 84 N C -0.256 175.235 175.510 -0.032 0.000 1.079 84 N CA 0.159 53.192 53.050 -0.028 0.000 0.882 84 N CB 0.963 39.431 38.487 -0.030 0.000 1.106 84 N HN -0.037 nan 8.380 nan 0.000 0.461 85 V N 4.432 124.329 119.914 -0.028 0.000 2.370 85 V HA 0.129 4.249 4.120 0.000 0.000 0.257 85 V C 1.474 177.548 176.094 -0.034 0.000 1.064 85 V CA -0.043 62.240 62.300 -0.029 0.000 0.975 85 V CB 0.558 32.368 31.823 -0.021 0.000 1.067 85 V HN 0.265 nan 8.190 nan 0.000 0.485 86 R N 3.645 124.116 120.500 -0.049 0.000 2.156 86 R HA 0.292 4.632 4.340 0.000 0.000 0.207 86 R C 0.590 176.867 176.300 -0.038 0.000 1.040 86 R CA -0.051 56.022 56.100 -0.045 0.000 1.013 86 R CB 0.419 30.685 30.300 -0.056 0.000 0.931 86 R HN 0.350 nan 8.270 nan 0.000 0.465 87 R N 1.165 121.635 120.500 -0.050 0.000 2.686 87 R HA 0.555 4.895 4.340 0.000 0.000 0.286 87 R C -1.463 174.833 176.300 -0.007 0.000 0.969 87 R CA -0.909 55.178 56.100 -0.021 0.000 0.898 87 R CB 2.720 33.009 30.300 -0.018 0.000 1.183 87 R HN -0.074 nan 8.270 nan 0.000 0.456 88 V N 3.442 123.361 119.914 0.010 0.000 2.733 88 V HA 0.550 4.670 4.120 0.000 0.000 0.306 88 V C -0.667 175.438 176.094 0.019 0.000 1.084 88 V CA -0.697 61.608 62.300 0.008 0.000 0.905 88 V CB 2.389 34.200 31.823 -0.019 0.000 1.010 88 V HN 0.732 nan 8.190 nan 0.000 0.424 89 M N 5.116 124.732 119.600 0.027 0.000 2.255 89 M HA 0.630 5.110 4.480 0.000 0.000 0.275 89 M C -2.269 174.040 176.300 0.015 0.000 1.050 89 M CA -0.347 54.972 55.300 0.031 0.000 0.978 89 M CB 1.975 34.616 32.600 0.068 0.000 1.761 89 M HN 0.425 nan 8.290 nan 0.000 0.479 90 V N 5.511 125.420 119.914 -0.008 0.000 2.398 90 V HA 0.645 4.765 4.120 0.000 0.000 0.286 90 V C -0.670 175.465 176.094 0.069 0.000 1.026 90 V CA -0.443 61.848 62.300 -0.016 0.000 0.868 90 V CB 1.888 33.637 31.823 -0.123 0.000 0.982 90 V HN 0.687 nan 8.190 nan 0.000 0.443 91 V N 5.184 125.176 119.914 0.131 0.000 2.769 91 V HA 0.449 4.569 4.120 0.000 0.000 0.312 91 V C 0.057 176.277 176.094 0.210 0.000 1.061 91 V CA -1.261 61.134 62.300 0.158 0.000 0.931 91 V CB 2.267 34.157 31.823 0.112 0.000 1.010 91 V HN 0.752 nan 8.190 nan 0.000 0.433 92 K N 1.422 121.883 120.400 0.102 0.000 2.326 92 K HA 0.285 4.605 4.320 0.000 0.000 0.275 92 K C 0.047 176.600 176.600 -0.078 0.000 1.018 92 K CA -0.056 56.154 56.287 -0.128 0.000 0.962 92 K CB 0.633 33.059 32.500 -0.122 0.000 0.953 92 K HN 0.695 nan 8.250 nan 0.000 0.475 93 S N 3.577 119.191 115.700 -0.143 0.000 2.414 93 S HA 0.042 4.512 4.470 0.000 0.000 0.290 93 S C -0.379 174.215 174.600 -0.010 0.000 1.160 93 S CA -0.376 57.809 58.200 -0.025 0.000 1.069 93 S CB 0.221 63.410 63.200 -0.019 0.000 1.012 93 S HN 0.380 nan 8.310 nan 0.000 0.510 94 Q N 2.286 122.105 119.800 0.032 0.000 2.257 94 Q HA 0.209 4.549 4.340 0.000 0.000 0.255 94 Q C -0.379 175.658 176.000 0.061 0.000 0.920 94 Q CA -0.540 55.286 55.803 0.038 0.000 0.927 94 Q CB 1.305 30.069 28.738 0.042 0.000 1.229 94 Q HN 0.581 nan 8.270 nan 0.000 0.433 95 E N 4.676 124.909 120.200 0.056 0.000 2.694 95 E HA -0.045 4.305 4.350 0.000 0.000 0.250 95 E C -1.943 174.712 176.600 0.091 0.000 0.963 95 E CA -0.777 55.660 56.400 0.063 0.000 0.949 95 E CB -0.115 29.619 29.700 0.058 0.000 0.911 95 E HN 0.316 nan 8.360 nan 0.000 0.500 96 P HA -0.111 nan 4.420 nan 0.000 0.263 96 P C -0.948 176.414 177.300 0.102 0.000 1.195 96 P CA 0.362 63.513 63.100 0.084 0.000 0.762 96 P CB 0.234 31.958 31.700 0.040 0.000 0.799 97 F N 4.803 124.756 119.950 0.006 0.000 2.368 97 F HA 0.264 4.791 4.527 -0.000 0.000 0.362 97 F C 0.418 176.217 175.800 -0.000 0.000 1.137 97 F CA -0.745 57.257 58.000 0.003 0.000 1.161 97 F CB 0.264 39.267 39.000 0.004 0.000 1.265 97 F HN 0.198 nan 8.300 nan 0.000 0.530 98 L N 5.022 125.984 121.223 -0.434 0.000 2.482 98 L HA 0.483 4.823 4.340 0.000 0.000 0.273 98 L C 0.181 176.858 176.870 -0.322 0.000 1.228 98 L CA -0.121 54.535 54.840 -0.306 0.000 0.827 98 L CB 0.614 42.509 42.059 -0.274 0.000 1.099 98 L HN 0.761 nan 8.230 nan 0.000 0.494 99 A N 1.421 124.170 122.820 -0.118 0.000 2.612 99 A HA 0.299 4.619 4.320 0.000 0.000 0.293 99 A C -0.052 177.516 177.584 -0.027 0.000 1.075 99 A CA -0.381 51.636 52.037 -0.033 0.000 0.680 99 A CB 1.073 20.118 19.000 0.076 0.000 1.279 99 A HN 0.880 nan 8.150 nan 0.000 0.411 100 N N -1.041 117.653 118.700 -0.010 0.000 2.714 100 N HA -0.090 4.650 4.740 0.000 0.000 0.252 100 N C -0.073 175.422 175.510 -0.026 0.000 1.014 100 N CA 0.603 53.647 53.050 -0.010 0.000 0.735 100 N CB -0.645 37.841 38.487 -0.002 0.000 0.924 100 N HN 1.891 nan 8.380 nan 0.000 0.540 101 A N 0.000 122.795 122.820 -0.041 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 101 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486