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 1hhk_1_E DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.309 176.300 0.014 0.000 1.140 0 M CA 0.000 55.301 55.300 0.001 0.000 0.988 0 M CB 0.000 32.608 32.600 0.014 0.000 1.302 1 I N 2.675 123.242 120.570 -0.005 0.000 2.710 1 I HA -0.015 4.155 4.170 -0.001 0.000 0.286 1 I C -0.036 176.138 176.117 0.095 0.000 1.181 1 I CA 0.864 62.165 61.300 0.002 0.000 1.430 1 I CB 0.429 38.362 38.000 -0.111 0.000 1.367 1 I HN 0.559 nan 8.210 nan 0.000 0.577 2 Q N 7.062 126.936 119.800 0.123 0.000 2.271 2 Q HA 0.521 4.861 4.340 -0.001 0.000 0.268 2 Q C -1.264 174.860 176.000 0.208 0.000 1.021 2 Q CA -0.857 55.069 55.803 0.205 0.000 0.802 2 Q CB 2.763 31.590 28.738 0.147 0.000 1.282 2 Q HN 0.564 nan 8.270 nan 0.000 0.431 3 R N 1.026 121.701 120.500 0.292 0.000 2.561 3 R HA 0.475 4.815 4.340 -0.001 0.000 0.297 3 R C -0.779 175.658 176.300 0.229 0.000 0.969 3 R CA -0.720 55.514 56.100 0.222 0.000 0.879 3 R CB 2.018 32.437 30.300 0.200 0.000 1.178 3 R HN 0.454 nan 8.270 nan 0.000 0.445 4 T N 4.391 119.035 114.554 0.150 0.000 2.901 4 T HA 0.145 4.495 4.350 -0.001 0.000 0.301 4 T C -2.002 172.725 174.700 0.045 0.000 1.012 4 T CA -1.110 61.041 62.100 0.085 0.000 1.135 4 T CB 0.530 69.442 68.868 0.074 0.000 0.936 4 T HN 0.341 nan 8.240 nan 0.000 0.539 5 P HA 0.139 nan 4.420 nan 0.000 0.267 5 P C -0.462 176.844 177.300 0.010 0.000 1.205 5 P CA -0.254 62.831 63.100 -0.024 0.000 0.765 5 P CB 0.619 32.150 31.700 -0.282 0.000 0.828 6 K N 3.318 123.749 120.400 0.052 0.000 2.218 6 K HA 0.494 4.814 4.320 -0.001 0.000 0.276 6 K C 0.136 176.755 176.600 0.031 0.000 1.022 6 K CA -0.489 55.824 56.287 0.044 0.000 0.946 6 K CB 0.654 33.189 32.500 0.057 0.000 1.000 6 K HN 0.456 nan 8.250 nan 0.000 0.468 7 I N 2.290 122.891 120.570 0.052 0.000 2.533 7 I HA 0.201 4.371 4.170 -0.001 0.000 0.290 7 I C -0.672 175.533 176.117 0.146 0.000 1.056 7 I CA -0.682 60.663 61.300 0.074 0.000 1.057 7 I CB 1.990 40.011 38.000 0.034 0.000 1.240 7 I HN 0.411 nan 8.210 nan 0.000 0.423 8 Q N 4.923 124.871 119.800 0.247 0.000 2.323 8 Q HA 0.617 4.957 4.340 -0.001 0.000 0.271 8 Q C -1.405 174.865 176.000 0.450 0.000 1.048 8 Q CA -0.758 55.249 55.803 0.340 0.000 0.792 8 Q CB 3.736 32.695 28.738 0.368 0.000 1.280 8 Q HN 0.491 nan 8.270 nan 0.000 0.441 9 V N 4.538 124.699 119.914 0.411 0.000 2.444 9 V HA 0.765 4.885 4.120 -0.001 0.000 0.294 9 V C -1.923 174.451 176.094 0.466 0.000 1.022 9 V CA -0.219 62.252 62.300 0.284 0.000 0.850 9 V CB 0.824 32.760 31.823 0.188 0.000 0.992 9 V HN 0.766 nan 8.190 nan 0.000 0.426 10 Y N 2.539 122.937 120.300 0.164 0.000 2.713 10 Y HA 0.824 5.373 4.550 -0.001 0.000 0.335 10 Y C -0.465 175.470 175.900 0.058 0.000 1.222 10 Y CA -0.677 57.578 58.100 0.258 0.000 1.061 10 Y CB 0.765 39.349 38.460 0.207 0.000 1.314 10 Y HN 0.689 nan 8.280 nan 0.000 0.453 11 S N 0.705 116.578 115.700 0.288 0.000 2.651 11 S HA 0.465 4.935 4.470 -0.001 0.000 0.291 11 S C 0.757 175.488 174.600 0.218 0.000 1.141 11 S CA -0.570 57.716 58.200 0.143 0.000 1.027 11 S CB 2.209 65.616 63.200 0.344 0.000 1.043 11 S HN 1.008 nan 8.310 nan 0.000 0.530 12 R N 0.435 121.006 120.500 0.118 0.000 2.066 12 R HA -0.039 4.301 4.340 -0.001 0.000 0.232 12 R C 0.122 176.340 176.300 -0.136 0.000 1.131 12 R CA 1.161 57.240 56.100 -0.035 0.000 0.955 12 R CB -0.178 30.027 30.300 -0.158 0.000 0.851 12 R HN 0.761 nan 8.270 nan 0.000 0.432 13 H N -0.245 118.931 119.070 0.177 0.000 2.573 13 H HA 0.315 4.871 4.556 -0.001 0.000 0.351 13 H C -2.304 173.122 175.328 0.164 0.000 1.163 13 H CA -2.675 53.455 56.048 0.137 0.000 1.205 13 H CB 1.308 31.132 29.762 0.103 0.000 1.605 13 H HN 0.025 nan 8.280 nan 0.000 0.525 14 P HA -0.068 nan 4.420 nan 0.000 0.259 14 P C -0.601 176.823 177.300 0.206 0.000 1.163 14 P CA 0.288 63.511 63.100 0.205 0.000 0.760 14 P CB 0.235 32.020 31.700 0.141 0.000 0.762 15 A N 4.149 127.120 122.820 0.250 0.000 2.454 15 A HA 0.184 4.503 4.320 -0.001 0.000 0.260 15 A C 0.180 177.839 177.584 0.125 0.000 1.106 15 A CA 0.079 52.258 52.037 0.236 0.000 0.780 15 A CB -0.143 19.126 19.000 0.448 0.000 1.044 15 A HN 0.535 nan 8.150 nan 0.000 0.498 16 E N 2.582 122.817 120.200 0.059 0.000 2.224 16 E HA 0.203 4.552 4.350 -0.001 0.000 0.265 16 E C -1.053 175.545 176.600 -0.004 0.000 0.878 16 E CA -1.064 55.352 56.400 0.027 0.000 0.759 16 E CB 1.348 31.054 29.700 0.009 0.000 1.164 16 E HN 0.694 nan 8.360 nan 0.000 0.414 17 N N 1.088 119.794 118.700 0.011 0.000 2.492 17 N HA 0.133 4.873 4.740 -0.001 0.000 0.262 17 N C 1.044 176.540 175.510 -0.023 0.000 1.202 17 N CA 1.164 54.214 53.050 0.000 0.000 0.926 17 N CB 1.084 39.585 38.487 0.024 0.000 1.078 17 N HN 0.908 nan 8.380 nan 0.000 0.454 18 G N 0.824 109.598 108.800 -0.043 0.000 2.176 18 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.253 18 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.253 18 G C -0.168 174.691 174.900 -0.069 0.000 0.979 18 G CA 0.072 45.145 45.100 -0.046 0.000 0.641 18 G HN 0.544 nan 8.290 nan 0.000 0.530 19 K N 1.136 121.480 120.400 -0.094 0.000 2.244 19 K HA 0.570 4.890 4.320 -0.001 0.000 0.260 19 K C 0.087 176.590 176.600 -0.162 0.000 0.951 19 K CA -0.466 55.759 56.287 -0.103 0.000 0.826 19 K CB 1.785 34.239 32.500 -0.077 0.000 1.108 19 K HN 0.153 nan 8.250 nan 0.000 0.433 20 S N 2.186 117.801 115.700 -0.142 0.000 2.563 20 S HA 0.064 4.534 4.470 -0.001 0.000 0.284 20 S C 0.160 174.684 174.600 -0.128 0.000 1.331 20 S CA -0.229 57.872 58.200 -0.166 0.000 1.047 20 S CB 0.203 63.334 63.200 -0.114 0.000 0.859 20 S HN 0.639 nan 8.310 nan 0.000 0.514 21 N N -0.337 118.272 118.700 -0.151 0.000 3.364 21 N HA 0.517 5.257 4.740 -0.001 0.000 0.294 21 N C -2.147 173.432 175.510 0.115 0.000 1.562 21 N CA -0.677 52.425 53.050 0.086 0.000 0.862 21 N CB 0.749 39.225 38.487 -0.018 0.000 1.691 21 N HN 0.430 nan 8.380 nan 0.000 0.572 22 F N 0.815 120.924 119.950 0.266 0.000 2.547 22 F HA 0.506 5.032 4.527 -0.001 0.000 0.316 22 F C -0.231 175.528 175.800 -0.069 0.000 1.121 22 F CA -0.709 57.376 58.000 0.142 0.000 0.911 22 F CB 1.640 40.657 39.000 0.028 0.000 1.179 22 F HN 0.238 nan 8.300 nan 0.000 0.443 23 L N 4.845 125.853 121.223 -0.358 0.000 2.276 23 L HA 0.523 4.863 4.340 -0.001 0.000 0.286 23 L C -0.814 175.808 176.870 -0.413 0.000 1.061 23 L CA -0.056 54.267 54.840 -0.860 0.000 0.807 23 L CB 0.307 41.433 42.059 -1.555 0.000 1.177 23 L HN 0.466 nan 8.230 nan 0.000 0.429 24 N N 3.381 121.782 118.700 -0.499 0.000 2.319 24 N HA 0.480 5.220 4.740 -0.001 0.000 0.305 24 N C -1.532 173.756 175.510 -0.370 0.000 1.103 24 N CA -0.352 52.435 53.050 -0.439 0.000 0.815 24 N CB 1.937 39.911 38.487 -0.854 0.000 1.288 24 N HN 0.632 nan 8.380 nan 0.000 0.493 25 c N 2.963 121.527 118.600 -0.061 0.000 2.442 25 c HA 0.425 4.994 4.570 -0.001 0.000 0.335 25 c C -1.256 173.012 174.090 0.297 0.000 1.134 25 c CA -0.731 55.648 56.329 0.083 0.000 1.344 25 c CB -1.097 41.437 42.510 0.041 0.000 1.956 25 c HN 0.670 nan 8.230 nan 0.000 0.438 26 Y N 6.481 126.930 120.300 0.248 0.000 2.335 26 Y HA 0.612 5.162 4.550 -0.000 0.000 0.339 26 Y C -0.120 175.942 175.900 0.271 0.000 0.987 26 Y CA -0.617 57.672 58.100 0.316 0.000 1.140 26 Y CB 1.381 40.075 38.460 0.389 0.000 1.173 26 Y HN 0.671 nan 8.280 nan 0.000 0.486 27 V N 3.535 123.418 119.914 -0.052 0.000 2.495 27 V HA 0.930 5.050 4.120 -0.001 0.000 0.298 27 V C -0.568 175.502 176.094 -0.041 0.000 1.031 27 V CA -0.376 61.887 62.300 -0.062 0.000 0.871 27 V CB 0.898 32.679 31.823 -0.070 0.000 0.988 27 V HN 0.839 nan 8.190 nan 0.000 0.432 28 S N 1.826 117.539 115.700 0.022 0.000 2.607 28 S HA 0.854 5.324 4.470 -0.001 0.000 0.273 28 S C 0.606 175.331 174.600 0.208 0.000 1.148 28 S CA -0.051 58.197 58.200 0.080 0.000 0.833 28 S CB 1.327 64.406 63.200 -0.202 0.000 1.130 28 S HN 2.662 nan 8.310 nan 0.000 0.470 29 G N 0.466 109.337 108.800 0.118 0.000 2.160 29 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.251 29 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.251 29 G C -0.241 174.749 174.900 0.151 0.000 1.008 29 G CA 0.606 45.765 45.100 0.098 0.000 0.724 29 G HN 1.593 nan 8.290 nan 0.000 0.514 30 F N -0.971 119.034 119.950 0.092 0.000 2.450 30 F HA 0.915 5.442 4.527 -0.001 0.000 0.328 30 F C 0.140 176.118 175.800 0.297 0.000 1.068 30 F CA -1.923 56.115 58.000 0.062 0.000 1.007 30 F CB 1.395 40.258 39.000 -0.228 0.000 1.251 30 F HN 0.188 nan 8.300 nan 0.000 0.492 31 H N 1.047 120.400 119.070 0.471 0.000 3.129 31 H HA 0.300 4.855 4.556 -0.001 0.000 0.342 31 H C -3.009 172.612 175.328 0.488 0.000 1.092 31 H CA -1.518 54.815 56.048 0.476 0.000 1.310 31 H CB 2.975 32.872 29.762 0.226 0.000 1.932 31 H HN 0.482 nan 8.280 nan 0.000 0.507 32 P HA -0.010 nan 4.420 nan 0.000 0.280 32 P C 0.590 178.020 177.300 0.215 0.000 1.278 32 P CA 0.009 63.215 63.100 0.178 0.000 0.787 32 P CB 0.798 32.572 31.700 0.123 0.000 1.163 33 S N -2.626 112.968 115.700 -0.177 0.000 2.528 33 S HA -0.002 4.468 4.470 -0.001 0.000 0.219 33 S C 0.087 174.706 174.600 0.031 0.000 0.985 33 S CA -0.069 57.940 58.200 -0.319 0.000 0.914 33 S CB -1.000 61.484 63.200 -1.192 0.000 0.776 33 S HN 0.376 nan 8.310 nan 0.000 0.526 34 D N 1.687 122.092 120.400 0.008 0.000 2.417 34 D HA 0.576 5.215 4.640 -0.001 0.000 0.250 34 D C -0.471 175.854 176.300 0.042 0.000 1.166 34 D CA 0.163 54.154 54.000 -0.014 0.000 0.881 34 D CB 0.722 41.488 40.800 -0.057 0.000 1.164 34 D HN 0.392 nan 8.370 nan 0.000 0.467 35 I N 0.329 120.879 120.570 -0.033 0.000 2.908 35 I HA 0.254 4.424 4.170 -0.001 0.000 0.300 35 I C -1.750 174.278 176.117 -0.149 0.000 1.385 35 I CA -0.782 60.453 61.300 -0.110 0.000 1.004 35 I CB 2.105 39.834 38.000 -0.450 0.000 1.309 35 I HN 0.285 nan 8.210 nan 0.000 0.449 36 E N 5.718 125.812 120.200 -0.176 0.000 2.199 36 E HA 0.659 5.009 4.350 -0.001 0.000 0.265 36 E C -2.018 174.408 176.600 -0.290 0.000 0.882 36 E CA -0.619 55.671 56.400 -0.183 0.000 0.759 36 E CB 2.047 31.674 29.700 -0.121 0.000 1.148 36 E HN 0.408 nan 8.360 nan 0.000 0.412 37 V N 4.777 124.426 119.914 -0.442 0.000 2.525 37 V HA 0.373 4.493 4.120 -0.001 0.000 0.299 37 V C -0.784 175.021 176.094 -0.482 0.000 1.034 37 V CA -0.894 61.034 62.300 -0.620 0.000 0.863 37 V CB 1.882 32.928 31.823 -1.295 0.000 0.999 37 V HN 0.733 nan 8.190 nan 0.000 0.423 38 D N 3.808 124.040 120.400 -0.279 0.000 2.433 38 D HA 0.668 5.307 4.640 -0.001 0.000 0.236 38 D C -0.838 175.393 176.300 -0.117 0.000 1.026 38 D CA -0.335 53.570 54.000 -0.158 0.000 0.884 38 D CB 3.029 43.769 40.800 -0.099 0.000 1.384 38 D HN 0.296 nan 8.370 nan 0.000 0.477 39 L N 1.558 122.741 121.223 -0.066 0.000 2.329 39 L HA 0.537 4.877 4.340 -0.001 0.000 0.279 39 L C -0.549 176.316 176.870 -0.009 0.000 1.014 39 L CA -0.736 54.081 54.840 -0.038 0.000 0.814 39 L CB 1.544 43.577 42.059 -0.044 0.000 1.257 39 L HN 0.109 nan 8.230 nan 0.000 0.424 40 L N 3.082 124.313 121.223 0.014 0.000 2.362 40 L HA 0.579 4.919 4.340 -0.001 0.000 0.271 40 L C -0.519 176.333 176.870 -0.031 0.000 1.002 40 L CA -0.707 54.130 54.840 -0.005 0.000 0.818 40 L CB 2.208 44.257 42.059 -0.016 0.000 1.298 40 L HN 0.493 nan 8.230 nan 0.000 0.420 41 K N 2.929 123.261 120.400 -0.112 0.000 2.394 41 K HA 0.294 4.614 4.320 -0.001 0.000 0.260 41 K C -0.365 176.087 176.600 -0.247 0.000 0.967 41 K CA -0.470 55.603 56.287 -0.355 0.000 0.855 41 K CB 0.675 33.023 32.500 -0.253 0.000 1.101 41 K HN 0.664 nan 8.250 nan 0.000 0.433 42 N N 3.374 121.916 118.700 -0.262 0.000 2.716 42 N HA -0.240 4.499 4.740 -0.001 0.000 0.250 42 N C 0.569 176.032 175.510 -0.079 0.000 1.033 42 N CA 1.517 54.486 53.050 -0.136 0.000 0.727 42 N CB -1.077 37.342 38.487 -0.113 0.000 0.950 42 N HN 1.122 nan 8.380 nan 0.000 0.541 43 G N -0.512 108.248 108.800 -0.068 0.000 2.268 43 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.240 43 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.240 43 G C -0.158 174.720 174.900 -0.037 0.000 1.010 43 G CA 0.569 45.645 45.100 -0.040 0.000 0.618 43 G HN 0.643 nan 8.290 nan 0.000 0.516 44 E N 0.932 121.105 120.200 -0.045 0.000 2.259 44 E HA 0.506 4.856 4.350 -0.001 0.000 0.281 44 E C 0.633 177.216 176.600 -0.028 0.000 1.027 44 E CA -0.899 55.481 56.400 -0.033 0.000 0.838 44 E CB 0.406 30.088 29.700 -0.030 0.000 1.066 44 E HN 0.311 nan 8.360 nan 0.000 0.401 45 R N 4.997 125.484 120.500 -0.021 0.000 2.473 45 R HA 0.048 4.387 4.340 -0.001 0.000 0.315 45 R C -0.206 176.089 176.300 -0.009 0.000 0.972 45 R CA -0.030 56.059 56.100 -0.018 0.000 1.047 45 R CB 0.051 30.339 30.300 -0.020 0.000 0.932 45 R HN 0.563 nan 8.270 nan 0.000 0.411 46 I N 4.836 125.405 120.570 -0.001 0.000 2.533 46 I HA -0.086 4.083 4.170 -0.001 0.000 0.284 46 I C 1.381 177.502 176.117 0.007 0.000 1.109 46 I CA 0.291 61.599 61.300 0.012 0.000 1.412 46 I CB 1.106 39.122 38.000 0.026 0.000 1.396 46 I HN 0.716 nan 8.210 nan 0.000 0.543 47 E N 4.280 124.485 120.200 0.009 0.000 2.028 47 E HA -0.107 4.243 4.350 -0.001 0.000 0.190 47 E C 0.957 177.562 176.600 0.008 0.000 0.984 47 E CA 0.867 57.272 56.400 0.007 0.000 0.800 47 E CB 0.157 29.861 29.700 0.007 0.000 0.758 47 E HN 0.309 nan 8.360 nan 0.000 0.448 48 K N 2.081 122.485 120.400 0.007 0.000 2.142 48 K HA 0.145 4.464 4.320 -0.001 0.000 0.250 48 K C -1.419 175.174 176.600 -0.010 0.000 1.148 48 K CA 0.020 56.307 56.287 0.001 0.000 1.040 48 K CB -0.100 32.404 32.500 0.007 0.000 1.569 48 K HN -0.100 nan 8.250 nan 0.000 0.361 49 V N 3.213 123.118 119.914 -0.015 0.000 2.495 49 V HA 0.358 4.478 4.120 -0.001 0.000 0.298 49 V C 0.057 176.080 176.094 -0.118 0.000 1.031 49 V CA -0.890 61.385 62.300 -0.042 0.000 0.871 49 V CB 1.899 33.745 31.823 0.040 0.000 0.988 49 V HN 0.542 nan 8.190 nan 0.000 0.432 50 E N 2.084 122.043 120.200 -0.401 0.000 2.264 50 E HA 0.716 5.066 4.350 -0.001 0.000 0.260 50 E C -1.258 174.845 176.600 -0.828 0.000 0.961 50 E CA -0.775 55.266 56.400 -0.599 0.000 0.834 50 E CB 2.164 31.426 29.700 -0.731 0.000 1.230 50 E HN 0.982 nan 8.360 nan 0.000 0.412 51 H N -2.383 116.299 119.070 -0.646 0.000 2.980 51 H HA 0.453 5.008 4.556 -0.001 0.000 0.367 51 H C -0.686 174.545 175.328 -0.161 0.000 1.206 51 H CA -1.063 54.626 56.048 -0.599 0.000 1.126 51 H CB 0.878 29.883 29.762 -1.261 0.000 1.838 51 H HN 0.423 nan 8.280 nan 0.000 0.552 52 S N 0.804 116.567 115.700 0.106 0.000 2.587 52 S HA 0.056 4.525 4.470 -0.001 0.000 0.260 52 S C -0.244 174.406 174.600 0.084 0.000 1.353 52 S CA -0.539 57.729 58.200 0.114 0.000 0.995 52 S CB 0.322 63.641 63.200 0.198 0.000 0.912 52 S HN 0.691 nan 8.310 nan 0.000 0.568 53 D N 0.726 121.156 120.400 0.050 0.000 2.302 53 D HA 0.220 4.860 4.640 -0.001 0.000 0.248 53 D C 0.004 176.328 176.300 0.041 0.000 1.094 53 D CA -0.414 53.611 54.000 0.041 0.000 0.897 53 D CB 0.810 41.616 40.800 0.011 0.000 1.200 53 D HN 0.480 nan 8.370 nan 0.000 0.429 54 L N 2.052 123.305 121.223 0.049 0.000 2.584 54 L HA 0.066 4.406 4.340 -0.001 0.000 0.272 54 L C 0.162 177.020 176.870 -0.019 0.000 1.195 54 L CA 0.984 55.834 54.840 0.018 0.000 0.920 54 L CB 0.163 42.230 42.059 0.013 0.000 1.173 54 L HN 0.255 nan 8.230 nan 0.000 0.489 55 S N 3.958 119.542 115.700 -0.194 0.000 2.732 55 S HA 0.892 5.361 4.470 -0.001 0.000 0.293 55 S C -1.061 173.311 174.600 -0.381 0.000 1.159 55 S CA -0.533 57.448 58.200 -0.365 0.000 0.847 55 S CB 0.944 63.828 63.200 -0.526 0.000 1.169 55 S HN 0.506 nan 8.310 nan 0.000 0.501 56 F N -0.732 119.045 119.950 -0.289 0.000 2.662 56 F HA 0.823 5.349 4.527 -0.000 0.000 0.312 56 F C -0.180 175.667 175.800 0.079 0.000 1.113 56 F CA -0.950 56.948 58.000 -0.169 0.000 0.951 56 F CB 0.886 39.725 39.000 -0.269 0.000 1.344 56 F HN 0.388 nan 8.300 nan 0.000 0.462 57 S N 0.252 116.144 115.700 0.320 0.000 2.713 57 S HA 0.289 4.759 4.470 -0.001 0.000 0.277 57 S C 0.963 175.564 174.600 0.002 0.000 1.168 57 S CA -0.826 57.477 58.200 0.171 0.000 0.994 57 S CB 1.375 64.653 63.200 0.130 0.000 1.054 57 S HN 0.776 nan 8.310 nan 0.000 0.555 58 K N 0.795 121.133 120.400 -0.104 0.000 2.209 58 K HA -0.136 4.184 4.320 -0.001 0.000 0.204 58 K C 0.788 177.127 176.600 -0.434 0.000 1.048 58 K CA 1.466 57.597 56.287 -0.259 0.000 0.940 58 K CB -0.133 32.263 32.500 -0.173 0.000 0.729 58 K HN 0.625 nan 8.250 nan 0.000 0.451 59 D N -1.782 118.462 120.400 -0.261 0.000 2.319 59 D HA -0.119 4.521 4.640 -0.001 0.000 0.230 59 D C -0.223 175.996 176.300 -0.136 0.000 1.094 59 D CA -0.014 53.867 54.000 -0.198 0.000 0.856 59 D CB -0.492 40.273 40.800 -0.057 0.000 0.915 59 D HN 0.374 nan 8.370 nan 0.000 0.517 60 W N 0.430 121.689 121.300 -0.067 0.000 2.062 60 W HA -0.284 4.376 4.660 -0.000 0.000 0.257 60 W C 0.394 176.675 176.519 -0.396 0.000 1.024 60 W CA 0.522 57.695 57.345 -0.286 0.000 0.471 60 W CB -2.466 26.766 29.460 -0.380 0.000 2.039 60 W HN 0.191 nan 8.180 nan 0.000 1.321 61 S N 0.413 116.071 115.700 -0.071 0.000 2.601 61 S HA 0.659 5.128 4.470 -0.001 0.000 0.271 61 S C -0.191 174.250 174.600 -0.265 0.000 1.305 61 S CA -0.754 57.356 58.200 -0.150 0.000 1.022 61 S CB 0.993 64.189 63.200 -0.007 0.000 0.940 61 S HN 0.051 nan 8.310 nan 0.000 0.525 62 F N 1.426 121.157 119.950 -0.366 0.000 2.370 62 F HA 0.565 5.091 4.527 -0.001 0.000 0.324 62 F C 0.223 175.649 175.800 -0.624 0.000 1.116 62 F CA -0.613 57.014 58.000 -0.621 0.000 1.123 62 F CB 0.695 39.064 39.000 -1.052 0.000 1.238 62 F HN 0.754 nan 8.300 nan 0.000 0.536 63 Y N -0.550 119.721 120.300 -0.050 0.000 2.562 63 Y HA 0.847 5.396 4.550 -0.000 0.000 0.345 63 Y C -2.000 174.058 175.900 0.262 0.000 1.045 63 Y CA -1.914 56.234 58.100 0.080 0.000 1.028 63 Y CB 1.219 39.725 38.460 0.076 0.000 1.297 63 Y HN 0.477 nan 8.280 nan 0.000 0.463 64 L N 3.335 124.848 121.223 0.484 0.000 2.472 64 L HA 0.528 4.867 4.340 -0.001 0.000 0.260 64 L C -1.738 175.466 176.870 0.557 0.000 0.963 64 L CA -0.990 54.121 54.840 0.452 0.000 0.829 64 L CB 2.662 44.969 42.059 0.414 0.000 1.348 64 L HN 0.755 nan 8.230 nan 0.000 0.408 65 L N 2.228 123.758 121.223 0.511 0.000 2.305 65 L HA 0.570 4.910 4.340 -0.001 0.000 0.284 65 L C -1.409 175.690 176.870 0.382 0.000 1.013 65 L CA 0.055 55.226 54.840 0.551 0.000 0.819 65 L CB 1.059 43.383 42.059 0.442 0.000 1.227 65 L HN 0.281 nan 8.230 nan 0.000 0.417 66 Y N 5.107 125.575 120.300 0.281 0.000 2.387 66 Y HA 0.653 5.202 4.550 -0.001 0.000 0.336 66 Y C -0.691 175.300 175.900 0.152 0.000 1.067 66 Y CA -0.122 58.055 58.100 0.129 0.000 1.114 66 Y CB 1.591 40.073 38.460 0.036 0.000 1.208 66 Y HN 0.587 nan 8.280 nan 0.000 0.458 67 Y N -1.169 119.216 120.300 0.142 0.000 2.592 67 Y HA 0.721 5.271 4.550 -0.000 0.000 0.334 67 Y C -1.039 174.933 175.900 0.121 0.000 1.136 67 Y CA -1.178 56.969 58.100 0.079 0.000 1.042 67 Y CB 1.668 40.162 38.460 0.057 0.000 1.325 67 Y HN 0.519 nan 8.280 nan 0.000 0.457 68 T N 1.217 115.916 114.554 0.242 0.000 2.894 68 T HA 0.357 4.707 4.350 -0.001 0.000 0.309 68 T C -1.524 173.180 174.700 0.007 0.000 1.208 68 T CA -0.778 61.391 62.100 0.116 0.000 1.016 68 T CB 1.458 70.312 68.868 -0.023 0.000 1.192 68 T HN 0.770 nan 8.240 nan 0.000 0.491 69 E N 2.614 122.680 120.200 -0.222 0.000 2.338 69 E HA 0.529 4.878 4.350 -0.001 0.000 0.272 69 E C -0.762 175.756 176.600 -0.137 0.000 1.029 69 E CA -0.395 55.648 56.400 -0.594 0.000 0.872 69 E CB 0.718 30.068 29.700 -0.584 0.000 1.015 69 E HN 0.447 nan 8.360 nan 0.000 0.417 70 F N -1.495 118.223 119.950 -0.386 0.000 2.693 70 F HA 0.467 4.993 4.527 -0.001 0.000 0.309 70 F C -1.318 174.351 175.800 -0.219 0.000 1.129 70 F CA -1.383 56.455 58.000 -0.270 0.000 0.948 70 F CB 1.171 39.937 39.000 -0.389 0.000 1.315 70 F HN 0.082 nan 8.300 nan 0.000 0.447 71 T N 4.313 118.625 114.554 -0.403 0.000 2.864 71 T HA 0.474 4.823 4.350 -0.001 0.000 0.310 71 T C -2.809 171.614 174.700 -0.461 0.000 1.040 71 T CA -1.109 60.710 62.100 -0.467 0.000 0.977 71 T CB 1.300 70.049 68.868 -0.199 0.000 0.976 71 T HN 0.485 nan 8.240 nan 0.000 0.459 72 P HA 0.207 nan 4.420 nan 0.000 0.269 72 P C -0.080 177.228 177.300 0.013 0.000 1.209 72 P CA -0.152 62.832 63.100 -0.193 0.000 0.776 72 P CB 0.658 32.310 31.700 -0.079 0.000 0.876 73 T N -2.448 112.197 114.554 0.151 0.000 2.910 73 T HA 0.245 4.595 4.350 -0.001 0.000 0.287 73 T C 1.006 175.790 174.700 0.140 0.000 1.050 73 T CA -0.641 61.527 62.100 0.114 0.000 1.011 73 T CB 1.707 70.637 68.868 0.104 0.000 1.195 73 T HN 0.454 nan 8.240 nan 0.000 0.540 74 E N 0.209 120.464 120.200 0.093 0.000 2.152 74 E HA -0.098 4.251 4.350 -0.001 0.000 0.192 74 E C 1.727 178.380 176.600 0.089 0.000 0.983 74 E CA 1.065 57.513 56.400 0.080 0.000 0.818 74 E CB -0.006 29.724 29.700 0.048 0.000 0.758 74 E HN 0.728 nan 8.360 nan 0.000 0.467 75 K N -0.329 120.125 120.400 0.089 0.000 2.352 75 K HA 0.104 4.424 4.320 -0.001 0.000 0.194 75 K C 0.054 176.709 176.600 0.092 0.000 1.038 75 K CA 0.016 56.349 56.287 0.075 0.000 1.023 75 K CB 0.406 32.936 32.500 0.049 0.000 0.840 75 K HN -0.129 nan 8.250 nan 0.000 0.519 76 D N 2.612 123.098 120.400 0.144 0.000 2.304 76 D HA 0.102 4.742 4.640 -0.001 0.000 0.250 76 D C -0.567 175.825 176.300 0.153 0.000 1.107 76 D CA 0.136 54.197 54.000 0.101 0.000 0.885 76 D CB 1.186 42.063 40.800 0.128 0.000 1.192 76 D HN 0.204 nan 8.370 nan 0.000 0.436 77 E N 1.418 121.615 120.200 -0.004 0.000 2.191 77 E HA 0.325 4.675 4.350 -0.001 0.000 0.278 77 E C -0.819 175.727 176.600 -0.091 0.000 0.972 77 E CA -0.538 55.907 56.400 0.075 0.000 0.804 77 E CB 1.357 31.079 29.700 0.037 0.000 1.110 77 E HN 0.349 nan 8.360 nan 0.000 0.394 78 Y N 0.055 120.525 120.300 0.282 0.000 2.536 78 Y HA 0.659 5.208 4.550 -0.000 0.000 0.347 78 Y C 0.021 176.021 175.900 0.168 0.000 1.000 78 Y CA -0.647 57.559 58.100 0.178 0.000 1.051 78 Y CB 2.353 40.859 38.460 0.077 0.000 1.259 78 Y HN 0.613 nan 8.280 nan 0.000 0.468 79 A N 0.387 123.339 122.820 0.220 0.000 2.586 79 A HA 0.672 4.992 4.320 -0.001 0.000 0.290 79 A C -1.944 175.680 177.584 0.066 0.000 1.086 79 A CA -0.747 51.376 52.037 0.143 0.000 0.665 79 A CB 1.065 20.121 19.000 0.092 0.000 1.279 79 A HN 0.846 nan 8.150 nan 0.000 0.423 80 c N 0.599 119.224 118.600 0.041 0.000 2.455 80 c HA 0.881 5.451 4.570 -0.001 0.000 0.320 80 c C -0.131 173.941 174.090 -0.030 0.000 1.226 80 c CA -0.436 55.885 56.329 -0.014 0.000 1.569 80 c CB 0.749 43.253 42.510 -0.011 0.000 2.200 80 c HN 0.940 nan 8.230 nan 0.000 0.491 81 R N 4.473 124.931 120.500 -0.070 0.000 2.534 81 R HA 0.826 5.165 4.340 -0.001 0.000 0.301 81 R C -1.826 174.400 176.300 -0.123 0.000 0.961 81 R CA -0.356 55.700 56.100 -0.074 0.000 0.871 81 R CB 1.675 31.939 30.300 -0.061 0.000 1.170 81 R HN 0.655 nan 8.270 nan 0.000 0.446 82 V N 4.004 123.850 119.914 -0.114 0.000 2.735 82 V HA 0.497 4.617 4.120 -0.001 0.000 0.310 82 V C -0.786 175.243 176.094 -0.107 0.000 1.061 82 V CA -0.973 61.235 62.300 -0.154 0.000 0.913 82 V CB 2.340 34.061 31.823 -0.170 0.000 1.005 82 V HN 0.806 nan 8.190 nan 0.000 0.428 83 N N 2.305 120.938 118.700 -0.111 0.000 2.249 83 N HA 0.558 5.298 4.740 -0.001 0.000 0.296 83 N C -1.382 174.117 175.510 -0.018 0.000 1.051 83 N CA -0.487 52.528 53.050 -0.059 0.000 0.815 83 N CB 2.338 40.787 38.487 -0.064 0.000 1.487 83 N HN 0.903 nan 8.380 nan 0.000 0.475 84 H N 0.045 119.051 119.070 -0.107 0.000 3.042 84 H HA 0.084 4.640 4.556 -0.000 0.000 0.346 84 H C 0.714 176.018 175.328 -0.040 0.000 1.294 84 H CA -0.470 55.521 56.048 -0.095 0.000 1.141 84 H CB 1.758 31.448 29.762 -0.120 0.000 1.872 84 H HN 0.224 nan 8.280 nan 0.000 0.541 85 V N 0.863 120.500 119.914 -0.461 0.000 2.660 85 V HA -0.194 3.926 4.120 -0.001 0.000 0.257 85 V C 1.853 177.917 176.094 -0.050 0.000 1.088 85 V CA 2.301 64.470 62.300 -0.218 0.000 1.106 85 V CB -1.639 30.054 31.823 -0.217 0.000 0.686 85 V HN 0.787 nan 8.190 nan 0.000 0.481 86 T N -1.956 112.651 114.554 0.088 0.000 3.113 86 T HA 0.315 4.664 4.350 -0.001 0.000 0.256 86 T C 0.450 175.207 174.700 0.095 0.000 1.131 86 T CA 0.138 62.326 62.100 0.146 0.000 1.074 86 T CB -0.507 68.525 68.868 0.274 0.000 0.944 86 T HN 0.471 nan 8.240 nan 0.000 0.516 87 L N 2.326 123.593 121.223 0.072 0.000 2.319 87 L HA 0.421 4.761 4.340 -0.001 0.000 0.281 87 L C 1.364 178.245 176.870 0.018 0.000 1.005 87 L CA -0.767 54.099 54.840 0.042 0.000 0.828 87 L CB 1.816 43.897 42.059 0.036 0.000 1.227 87 L HN 0.124 nan 8.230 nan 0.000 0.415 88 S N 1.347 117.055 115.700 0.014 0.000 2.402 88 S HA -0.037 4.432 4.470 -0.001 0.000 0.229 88 S C 0.641 175.241 174.600 -0.001 0.000 1.021 88 S CA 0.526 58.729 58.200 0.005 0.000 0.974 88 S CB 0.011 63.215 63.200 0.006 0.000 0.800 88 S HN 0.706 nan 8.310 nan 0.000 0.484 89 Q N 1.072 120.872 119.800 0.001 0.000 2.394 89 Q HA 0.460 4.800 4.340 -0.001 0.000 0.273 89 Q C -2.983 173.012 176.000 -0.008 0.000 1.089 89 Q CA -2.827 52.973 55.803 -0.005 0.000 0.812 89 Q CB 2.077 30.813 28.738 -0.003 0.000 1.353 89 Q HN 0.102 nan 8.270 nan 0.000 0.438 90 P HA -0.058 nan 4.420 nan 0.000 0.261 90 P C -0.948 176.340 177.300 -0.020 0.000 1.183 90 P CA 0.141 63.226 63.100 -0.024 0.000 0.761 90 P CB 0.381 32.062 31.700 -0.031 0.000 0.785 91 K N 4.557 124.943 120.400 -0.024 0.000 2.285 91 K HA 0.317 4.637 4.320 -0.001 0.000 0.286 91 K C -0.517 176.072 176.600 -0.018 0.000 1.072 91 K CA -0.091 56.186 56.287 -0.017 0.000 0.913 91 K CB -0.389 32.100 32.500 -0.019 0.000 1.067 91 K HN 0.352 nan 8.250 nan 0.000 0.479 92 I N 5.149 125.717 120.570 -0.004 0.000 2.354 92 I HA 0.291 4.461 4.170 -0.001 0.000 0.292 92 I C -0.718 175.414 176.117 0.025 0.000 0.989 92 I CA -1.312 59.991 61.300 0.005 0.000 1.188 92 I CB 1.771 39.775 38.000 0.006 0.000 1.342 92 I HN 0.211 nan 8.210 nan 0.000 0.457 93 V N 6.765 126.703 119.914 0.040 0.000 2.409 93 V HA 0.315 4.435 4.120 -0.001 0.000 0.291 93 V C 0.105 176.260 176.094 0.102 0.000 1.020 93 V CA -0.947 61.394 62.300 0.068 0.000 0.848 93 V CB 1.664 33.532 31.823 0.076 0.000 0.990 93 V HN 0.653 nan 8.190 nan 0.000 0.430 94 K N 2.928 123.394 120.400 0.109 0.000 2.185 94 K HA 0.240 4.560 4.320 -0.001 0.000 0.271 94 K C -0.628 176.109 176.600 0.229 0.000 1.013 94 K CA -0.499 55.879 56.287 0.152 0.000 0.943 94 K CB 1.384 33.948 32.500 0.107 0.000 0.998 94 K HN 0.684 nan 8.250 nan 0.000 0.468 95 W N 3.712 125.073 121.300 0.100 0.000 2.287 95 W HA 0.091 4.751 4.660 -0.001 0.000 0.313 95 W C -0.585 176.006 176.519 0.121 0.000 1.267 95 W CA -0.157 57.256 57.345 0.114 0.000 1.201 95 W CB 0.519 30.054 29.460 0.125 0.000 1.196 95 W HN 0.433 nan 8.180 nan 0.000 0.536 96 D N 5.288 125.480 120.400 -0.346 0.000 2.505 96 D HA 0.180 4.820 4.640 -0.001 0.000 0.249 96 D C 1.210 177.064 176.300 -0.742 0.000 1.082 96 D CA -0.616 53.107 54.000 -0.463 0.000 0.839 96 D CB 1.524 42.224 40.800 -0.167 0.000 1.317 96 D HN 0.677 nan 8.370 nan 0.000 0.497 97 R N 2.168 122.160 120.500 -0.847 0.000 2.280 97 R HA -0.025 4.315 4.340 -0.001 0.000 0.207 97 R C 0.057 176.269 176.300 -0.147 0.000 1.043 97 R CA 0.728 56.474 56.100 -0.590 0.000 1.006 97 R CB 0.064 30.070 30.300 -0.490 0.000 0.885 97 R HN 0.144 nan 8.270 nan 0.000 0.467 98 D N 0.377 120.706 120.400 -0.119 0.000 2.894 98 D HA 0.285 4.925 4.640 -0.001 0.000 0.273 98 D C -0.453 175.845 176.300 -0.003 0.000 1.328 98 D CA -0.148 53.836 54.000 -0.027 0.000 0.845 98 D CB 0.284 41.066 40.800 -0.031 0.000 1.072 98 D HN 0.148 nan 8.370 nan 0.000 0.484 99 M N 0.000 119.616 119.600 0.026 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.334 55.300 0.057 0.000 0.988 99 M CB 0.000 32.626 32.600 0.044 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411