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 3ciq_1_C DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRFPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDR 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 0.000 176.326 176.300 0.044 0.000 1.140 0 M CA 0.000 55.381 55.300 0.135 0.000 0.988 0 M CB 0.000 32.679 32.600 0.131 0.000 1.302 1 I N 2.087 122.661 120.570 0.006 0.000 2.563 1 I HA 0.295 4.465 4.170 0.000 0.000 0.285 1 I C -1.283 174.718 176.117 -0.192 0.000 1.123 1 I CA -0.325 60.855 61.300 -0.200 0.000 1.059 1 I CB 1.417 39.148 38.000 -0.449 0.000 1.229 1 I HN -0.001 nan 8.210 nan 0.000 0.442 2 Q N 7.224 127.009 119.800 -0.025 0.000 2.274 2 Q HA 0.538 4.878 4.340 0.000 0.000 0.256 2 Q C -0.925 175.111 176.000 0.061 0.000 0.927 2 Q CA -0.216 55.645 55.803 0.096 0.000 0.939 2 Q CB 2.017 30.831 28.738 0.126 0.000 1.201 2 Q HN 0.610 nan 8.270 nan 0.000 0.426 3 R N 0.415 121.006 120.500 0.151 0.000 2.604 3 R HA 0.279 4.619 4.340 0.000 0.000 0.281 3 R C -0.529 175.840 176.300 0.115 0.000 1.020 3 R CA -0.536 55.653 56.100 0.149 0.000 0.899 3 R CB 2.087 32.533 30.300 0.243 0.000 1.205 3 R HN 0.562 nan 8.270 nan 0.000 0.450 4 T N 3.696 118.292 114.554 0.069 0.000 2.908 4 T HA 0.138 4.488 4.350 0.000 0.000 0.301 4 T C -1.951 172.738 174.700 -0.019 0.000 1.019 4 T CA -0.957 61.156 62.100 0.023 0.000 1.152 4 T CB 0.410 69.302 68.868 0.039 0.000 0.966 4 T HN 0.268 nan 8.240 nan 0.000 0.540 5 P HA 0.250 nan 4.420 nan 0.000 0.271 5 P C -0.707 176.570 177.300 -0.038 0.000 1.216 5 P CA -0.378 62.664 63.100 -0.096 0.000 0.776 5 P CB 0.485 32.139 31.700 -0.076 0.000 0.881 6 K N 3.167 123.538 120.400 -0.050 0.000 2.156 6 K HA 0.509 4.830 4.320 0.000 0.000 0.271 6 K C 0.175 176.805 176.600 0.050 0.000 0.995 6 K CA -0.632 55.659 56.287 0.007 0.000 0.890 6 K CB 1.114 33.620 32.500 0.010 0.000 1.073 6 K HN 0.481 nan 8.250 nan 0.000 0.454 7 I N 2.751 123.371 120.570 0.083 0.000 2.509 7 I HA 0.180 4.350 4.170 0.000 0.000 0.293 7 I C -0.211 176.006 176.117 0.166 0.000 1.020 7 I CA -0.848 60.523 61.300 0.120 0.000 1.088 7 I CB 1.849 39.901 38.000 0.087 0.000 1.267 7 I HN 0.152 nan 8.210 nan 0.000 0.430 8 Q N 5.847 125.791 119.800 0.239 0.000 2.330 8 Q HA 0.549 4.889 4.340 0.000 0.000 0.269 8 Q C -1.095 175.057 176.000 0.253 0.000 1.022 8 Q CA -0.730 55.240 55.803 0.278 0.000 0.796 8 Q CB 2.886 31.837 28.738 0.354 0.000 1.271 8 Q HN 0.378 nan 8.270 nan 0.000 0.450 9 V N 4.497 124.564 119.914 0.255 0.000 2.378 9 V HA 0.590 4.710 4.120 0.000 0.000 0.288 9 V C -0.936 175.367 176.094 0.348 0.000 1.016 9 V CA -0.799 61.604 62.300 0.171 0.000 0.840 9 V CB 0.253 32.180 31.823 0.174 0.000 0.994 9 V HN 0.738 nan 8.190 nan 0.000 0.431 10 Y N 1.837 122.219 120.300 0.137 0.000 2.638 10 Y HA 0.809 5.359 4.550 0.001 0.000 0.335 10 Y C -0.109 175.816 175.900 0.042 0.000 1.155 10 Y CA -1.268 56.966 58.100 0.223 0.000 1.046 10 Y CB 1.273 39.842 38.460 0.182 0.000 1.303 10 Y HN 0.510 nan 8.280 nan 0.000 0.460 11 S N 0.967 116.893 115.700 0.376 0.000 2.554 11 S HA 0.365 4.835 4.470 0.000 0.000 0.278 11 S C 0.834 175.620 174.600 0.309 0.000 1.242 11 S CA -0.494 57.843 58.200 0.227 0.000 1.051 11 S CB 2.012 65.483 63.200 0.453 0.000 0.986 11 S HN 0.982 nan 8.310 nan 0.000 0.502 12 R N 1.672 122.298 120.500 0.209 0.000 2.097 12 R HA 0.012 4.352 4.340 0.000 0.000 0.236 12 R C -0.422 175.806 176.300 -0.119 0.000 1.135 12 R CA 1.474 57.604 56.100 0.051 0.000 0.934 12 R CB -0.461 29.874 30.300 0.059 0.000 0.846 12 R HN 0.680 nan 8.270 nan 0.000 0.431 13 F N 0.822 120.884 119.950 0.186 0.000 2.483 13 F HA 0.451 4.977 4.527 -0.002 0.000 0.329 13 F C -1.775 174.133 175.800 0.179 0.000 1.064 13 F CA -2.995 55.092 58.000 0.146 0.000 0.986 13 F CB 1.270 40.336 39.000 0.110 0.000 1.218 13 F HN 0.054 nan 8.300 nan 0.000 0.484 14 P HA 0.078 nan 4.420 nan 0.000 0.268 14 P C -1.011 176.450 177.300 0.269 0.000 1.204 14 P CA -0.153 63.111 63.100 0.273 0.000 0.768 14 P CB 0.539 32.351 31.700 0.188 0.000 0.842 15 A N 3.941 126.950 122.820 0.315 0.000 2.444 15 A HA 0.159 4.480 4.320 0.000 0.000 0.273 15 A C 0.449 178.136 177.584 0.171 0.000 1.136 15 A CA -0.040 52.179 52.037 0.304 0.000 0.799 15 A CB -0.316 19.022 19.000 0.563 0.000 1.081 15 A HN 0.437 nan 8.150 nan 0.000 0.509 16 E N 2.447 122.709 120.200 0.104 0.000 2.151 16 E HA 0.153 4.503 4.350 0.000 0.000 0.275 16 E C -0.599 176.022 176.600 0.035 0.000 0.936 16 E CA -0.739 55.696 56.400 0.057 0.000 0.777 16 E CB 1.047 30.764 29.700 0.028 0.000 1.108 16 E HN 0.671 nan 8.360 nan 0.000 0.401 17 N N 0.604 119.331 118.700 0.045 0.000 2.412 17 N HA -0.013 4.727 4.740 0.000 0.000 0.254 17 N C 1.061 176.575 175.510 0.006 0.000 1.232 17 N CA 1.272 54.347 53.050 0.040 0.000 0.880 17 N CB 0.616 39.133 38.487 0.051 0.000 1.076 17 N HN 0.806 nan 8.380 nan 0.000 0.458 18 G N 1.040 109.836 108.800 -0.007 0.000 2.166 18 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 18 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 18 G C -0.085 174.784 174.900 -0.052 0.000 0.986 18 G CA 0.426 45.512 45.100 -0.024 0.000 0.683 18 G HN 0.569 nan 8.290 nan 0.000 0.527 19 K N 0.323 120.676 120.400 -0.078 0.000 2.345 19 K HA 0.540 4.860 4.320 0.000 0.000 0.255 19 K C 0.141 176.645 176.600 -0.161 0.000 0.934 19 K CA -0.468 55.761 56.287 -0.096 0.000 0.801 19 K CB 1.915 34.373 32.500 -0.071 0.000 1.137 19 K HN 0.113 nan 8.250 nan 0.000 0.424 20 S N 2.135 117.741 115.700 -0.157 0.000 2.558 20 S HA 0.062 4.533 4.470 0.000 0.000 0.288 20 S C -0.179 174.309 174.600 -0.187 0.000 1.318 20 S CA 0.151 58.229 58.200 -0.204 0.000 1.056 20 S CB 0.098 63.215 63.200 -0.138 0.000 0.853 20 S HN 0.655 nan 8.310 nan 0.000 0.505 21 N N 1.277 119.810 118.700 -0.278 0.000 3.277 21 N HA 0.488 5.228 4.740 0.000 0.000 0.278 21 N C -2.091 173.432 175.510 0.023 0.000 1.544 21 N CA -0.519 52.503 53.050 -0.045 0.000 0.869 21 N CB 0.759 39.154 38.487 -0.154 0.000 1.584 21 N HN 0.486 nan 8.380 nan 0.000 0.564 22 F N 0.613 120.735 119.950 0.286 0.000 2.551 22 F HA 0.557 5.083 4.527 -0.001 0.000 0.316 22 F C -0.180 175.739 175.800 0.197 0.000 1.089 22 F CA -0.750 57.430 58.000 0.300 0.000 0.915 22 F CB 1.635 40.730 39.000 0.158 0.000 1.186 22 F HN 0.217 nan 8.300 nan 0.000 0.456 23 L N 4.272 125.498 121.223 0.004 0.000 2.296 23 L HA 0.528 4.868 4.340 0.000 0.000 0.286 23 L C -0.907 175.812 176.870 -0.252 0.000 1.023 23 L CA -0.313 54.225 54.840 -0.504 0.000 0.812 23 L CB 0.649 41.944 42.059 -1.272 0.000 1.223 23 L HN 0.442 nan 8.230 nan 0.000 0.421 24 N N 3.593 122.079 118.700 -0.356 0.000 2.430 24 N HA 0.379 5.119 4.740 0.000 0.000 0.292 24 N C -1.338 173.986 175.510 -0.310 0.000 1.051 24 N CA -0.278 52.567 53.050 -0.341 0.000 0.917 24 N CB 1.857 39.896 38.487 -0.747 0.000 1.164 24 N HN 0.603 nan 8.380 nan 0.000 0.484 25 c N 3.976 122.537 118.600 -0.065 0.000 2.356 25 c HA 0.387 4.957 4.570 0.000 0.000 0.324 25 c C -0.820 173.377 174.090 0.179 0.000 1.167 25 c CA -0.820 55.530 56.329 0.035 0.000 1.420 25 c CB -1.291 41.245 42.510 0.045 0.000 2.036 25 c HN 0.706 nan 8.230 nan 0.000 0.435 26 Y N 5.722 126.067 120.300 0.075 0.000 2.341 26 Y HA 0.640 5.191 4.550 0.001 0.000 0.340 26 Y C -0.405 175.586 175.900 0.151 0.000 0.997 26 Y CA -0.116 58.077 58.100 0.156 0.000 1.149 26 Y CB 0.971 39.544 38.460 0.189 0.000 1.171 26 Y HN 0.525 nan 8.280 nan 0.000 0.494 27 V N 6.019 125.851 119.914 -0.137 0.000 2.495 27 V HA 0.589 4.709 4.120 0.000 0.000 0.298 27 V C -0.649 175.299 176.094 -0.243 0.000 1.031 27 V CA -0.605 61.662 62.300 -0.055 0.000 0.871 27 V CB 1.477 33.367 31.823 0.112 0.000 0.988 27 V HN 0.832 nan 8.190 nan 0.000 0.432 28 S N 2.528 118.071 115.700 -0.262 0.000 2.570 28 S HA 1.029 5.499 4.470 0.000 0.000 0.286 28 S C -0.232 173.908 174.600 -0.766 0.000 1.099 28 S CA -0.019 57.856 58.200 -0.542 0.000 0.913 28 S CB 2.440 65.493 63.200 -0.246 0.000 1.085 28 S HN 1.502 nan 8.310 nan 0.000 0.480 29 G N 0.420 108.401 108.800 -1.365 0.000 2.393 29 G HA2 0.523 4.483 3.960 0.000 0.000 0.264 29 G HA3 0.523 4.483 3.960 0.000 0.000 0.264 29 G C -2.215 172.127 174.900 -0.930 0.000 1.221 29 G CA -0.769 43.778 45.100 -0.922 0.000 0.912 29 G HN 0.622 nan 8.290 nan 0.000 0.483 30 F N 1.032 120.948 119.950 -0.058 0.000 2.540 30 F HA 0.605 5.133 4.527 0.001 0.000 0.317 30 F C -0.035 175.944 175.800 0.299 0.000 1.104 30 F CA -0.436 57.590 58.000 0.044 0.000 0.913 30 F CB 1.714 40.609 39.000 -0.175 0.000 1.170 30 F HN 0.531 nan 8.300 nan 0.000 0.450 31 H N 1.483 120.982 119.070 0.715 0.000 3.304 31 H HA -0.106 4.450 4.556 0.001 0.000 0.323 31 H C -2.402 173.062 175.328 0.227 0.000 0.959 31 H CA -0.340 55.932 56.048 0.374 0.000 1.005 31 H CB -0.694 29.217 29.762 0.248 0.000 1.553 31 H HN 0.382 nan 8.280 nan 0.000 0.352 32 P HA -0.172 nan 4.420 nan 0.000 0.214 32 P C 0.522 177.676 177.300 -0.244 0.000 1.163 32 P CA 2.371 65.073 63.100 -0.663 0.000 0.883 32 P CB 0.084 31.339 31.700 -0.741 0.000 0.788 33 S N -0.469 115.078 115.700 -0.256 0.000 3.255 33 S HA -0.229 4.241 4.470 0.000 0.000 0.358 33 S C -0.177 174.291 174.600 -0.220 0.000 0.915 33 S CA 0.549 58.602 58.200 -0.245 0.000 1.335 33 S CB -2.745 60.316 63.200 -0.231 0.000 0.938 33 S HN 0.387 nan 8.310 nan 0.000 0.550 34 D N -1.541 118.742 120.400 -0.195 0.000 2.837 34 D HA -0.214 4.426 4.640 0.000 0.000 0.230 34 D C 0.274 176.501 176.300 -0.123 0.000 1.152 34 D CA 1.406 55.317 54.000 -0.148 0.000 0.736 34 D CB -1.754 38.965 40.800 -0.134 0.000 1.084 34 D HN 1.096 nan 8.370 nan 0.000 0.429 35 I N 0.469 120.970 120.570 -0.114 0.000 2.826 35 I HA -0.138 4.032 4.170 0.000 0.000 0.295 35 I C 0.523 176.608 176.117 -0.054 0.000 1.213 35 I CA 0.819 62.098 61.300 -0.035 0.000 1.436 35 I CB 0.361 38.377 38.000 0.027 0.000 1.348 35 I HN -0.045 nan 8.210 nan 0.000 0.570 36 E N 6.558 126.726 120.200 -0.054 0.000 2.092 36 E HA 0.359 4.709 4.350 0.000 0.000 0.271 36 E C -1.225 175.278 176.600 -0.162 0.000 0.919 36 E CA -0.608 55.733 56.400 -0.099 0.000 0.760 36 E CB 1.634 31.289 29.700 -0.075 0.000 1.106 36 E HN 0.396 nan 8.360 nan 0.000 0.408 37 V N 4.207 123.917 119.914 -0.341 0.000 2.459 37 V HA 0.330 4.450 4.120 0.000 0.000 0.295 37 V C -0.216 175.567 176.094 -0.517 0.000 1.029 37 V CA -0.747 61.230 62.300 -0.540 0.000 0.874 37 V CB 1.770 32.965 31.823 -1.047 0.000 0.985 37 V HN 0.613 nan 8.190 nan 0.000 0.438 38 D N 3.869 124.089 120.400 -0.301 0.000 2.575 38 D HA 0.577 5.217 4.640 0.000 0.000 0.236 38 D C -0.808 175.413 176.300 -0.132 0.000 1.075 38 D CA -0.356 53.534 54.000 -0.183 0.000 0.860 38 D CB 2.984 43.722 40.800 -0.104 0.000 1.475 38 D HN 0.290 nan 8.370 nan 0.000 0.474 39 L N 1.652 122.827 121.223 -0.080 0.000 2.295 39 L HA 0.489 4.829 4.340 0.000 0.000 0.285 39 L C -0.341 176.523 176.870 -0.010 0.000 1.035 39 L CA -0.698 54.115 54.840 -0.045 0.000 0.806 39 L CB 1.165 43.192 42.059 -0.052 0.000 1.214 39 L HN 0.112 nan 8.230 nan 0.000 0.426 40 L N 3.612 124.842 121.223 0.011 0.000 2.334 40 L HA 0.530 4.870 4.340 0.000 0.000 0.276 40 L C -0.232 176.633 176.870 -0.009 0.000 1.014 40 L CA -0.603 54.238 54.840 0.003 0.000 0.815 40 L CB 1.920 43.973 42.059 -0.010 0.000 1.268 40 L HN 0.497 nan 8.230 nan 0.000 0.428 41 K N 3.555 123.910 120.400 -0.075 0.000 2.464 41 K HA 0.266 4.586 4.320 0.000 0.000 0.252 41 K C -0.467 176.011 176.600 -0.203 0.000 1.000 41 K CA -0.369 55.758 56.287 -0.267 0.000 0.951 41 K CB 0.365 32.767 32.500 -0.165 0.000 1.183 41 K HN 0.698 nan 8.250 nan 0.000 0.445 42 N N 3.115 121.684 118.700 -0.218 0.000 2.747 42 N HA -0.212 4.529 4.740 0.000 0.000 0.249 42 N C 0.540 176.011 175.510 -0.065 0.000 1.107 42 N CA 1.299 54.279 53.050 -0.117 0.000 0.707 42 N CB -1.275 37.151 38.487 -0.101 0.000 1.054 42 N HN 1.061 nan 8.380 nan 0.000 0.555 43 G N -1.201 107.567 108.800 -0.054 0.000 2.258 43 G HA2 -0.298 3.663 3.960 0.000 0.000 0.233 43 G HA3 -0.298 3.663 3.960 0.000 0.000 0.233 43 G C -0.245 174.639 174.900 -0.027 0.000 1.006 43 G CA 0.441 45.523 45.100 -0.030 0.000 0.620 43 G HN 0.398 nan 8.290 nan 0.000 0.511 44 E N 0.902 121.082 120.200 -0.035 0.000 2.249 44 E HA 0.419 4.770 4.350 0.000 0.000 0.280 44 E C 0.582 177.170 176.600 -0.019 0.000 1.016 44 E CA -0.822 55.563 56.400 -0.024 0.000 0.830 44 E CB 1.338 31.025 29.700 -0.022 0.000 1.081 44 E HN 0.497 nan 8.360 nan 0.000 0.395 45 R N 2.651 123.143 120.500 -0.014 0.000 2.522 45 R HA 0.097 4.437 4.340 0.000 0.000 0.284 45 R C -0.069 176.232 176.300 0.002 0.000 1.032 45 R CA -0.065 56.029 56.100 -0.010 0.000 1.049 45 R CB 0.186 30.478 30.300 -0.014 0.000 0.956 45 R HN 0.457 nan 8.270 nan 0.000 0.422 46 I N 4.418 124.993 120.570 0.009 0.000 2.395 46 I HA 0.000 4.170 4.170 0.000 0.000 0.289 46 I C 1.429 177.556 176.117 0.017 0.000 1.023 46 I CA -0.282 61.032 61.300 0.024 0.000 1.350 46 I CB 1.587 39.609 38.000 0.037 0.000 1.409 46 I HN 0.715 nan 8.210 nan 0.000 0.507 47 E N 4.674 124.886 120.200 0.020 0.000 2.008 47 E HA -0.079 4.271 4.350 0.000 0.000 0.191 47 E C 0.515 177.127 176.600 0.019 0.000 0.986 47 E CA 1.224 57.634 56.400 0.017 0.000 0.807 47 E CB 0.055 29.764 29.700 0.016 0.000 0.766 47 E HN 0.453 nan 8.360 nan 0.000 0.450 48 K N 2.103 122.514 120.400 0.018 0.000 2.502 48 K HA 0.123 4.444 4.320 0.000 0.000 0.244 48 K C -0.243 176.360 176.600 0.005 0.000 1.249 48 K CA -0.253 56.042 56.287 0.014 0.000 1.193 48 K CB 0.169 32.678 32.500 0.015 0.000 1.674 48 K HN -0.018 nan 8.250 nan 0.000 0.302 49 V N -1.470 118.451 119.914 0.013 0.000 2.644 49 V HA 0.395 4.515 4.120 0.000 0.000 0.295 49 V C 0.065 176.129 176.094 -0.051 0.000 1.053 49 V CA -0.747 61.555 62.300 0.002 0.000 0.987 49 V CB 1.509 33.378 31.823 0.077 0.000 1.006 49 V HN 0.328 nan 8.190 nan 0.000 0.472 50 E N 2.621 122.661 120.200 -0.268 0.000 2.320 50 E HA 0.572 4.923 4.350 0.000 0.000 0.264 50 E C -1.301 174.902 176.600 -0.662 0.000 0.923 50 E CA -0.729 55.371 56.400 -0.500 0.000 0.796 50 E CB 2.338 31.583 29.700 -0.759 0.000 1.262 50 E HN 1.047 nan 8.360 nan 0.000 0.428 51 H N -1.586 117.114 119.070 -0.616 0.000 2.961 51 H HA 0.374 4.931 4.556 0.000 0.000 0.371 51 H C -0.574 174.634 175.328 -0.200 0.000 1.190 51 H CA -0.877 54.805 56.048 -0.610 0.000 1.138 51 H CB 1.203 30.264 29.762 -1.168 0.000 1.816 51 H HN 0.532 nan 8.280 nan 0.000 0.551 52 S N 1.575 117.278 115.700 0.006 0.000 2.617 52 S HA 0.056 4.526 4.470 0.000 0.000 0.259 52 S C -0.011 174.598 174.600 0.014 0.000 1.301 52 S CA -0.595 57.623 58.200 0.031 0.000 0.984 52 S CB 0.493 63.751 63.200 0.096 0.000 0.954 52 S HN 0.626 nan 8.310 nan 0.000 0.572 53 D N 0.204 120.610 120.400 0.010 0.000 2.378 53 D HA 0.177 4.817 4.640 0.000 0.000 0.238 53 D C -0.131 176.186 176.300 0.028 0.000 1.180 53 D CA -0.124 53.897 54.000 0.036 0.000 0.895 53 D CB 0.283 41.094 40.800 0.018 0.000 1.192 53 D HN 0.502 nan 8.370 nan 0.000 0.438 54 L N 1.015 122.268 121.223 0.051 0.000 2.290 54 L HA 0.178 4.518 4.340 0.000 0.000 0.284 54 L C -0.317 176.563 176.870 0.016 0.000 1.078 54 L CA 0.108 54.968 54.840 0.033 0.000 0.815 54 L CB 0.786 42.889 42.059 0.073 0.000 1.162 54 L HN 0.098 nan 8.230 nan 0.000 0.435 55 S N 5.531 121.085 115.700 -0.243 0.000 2.541 55 S HA 0.744 5.214 4.470 0.000 0.000 0.283 55 S C -0.708 173.828 174.600 -0.107 0.000 1.196 55 S CA -0.373 57.604 58.200 -0.373 0.000 1.062 55 S CB 0.835 63.397 63.200 -1.063 0.000 1.009 55 S HN 0.526 nan 8.310 nan 0.000 0.502 56 F N -0.527 119.281 119.950 -0.237 0.000 2.645 56 F HA 0.840 5.367 4.527 0.000 0.000 0.310 56 F C -0.294 175.351 175.800 -0.258 0.000 1.102 56 F CA -1.062 56.805 58.000 -0.222 0.000 0.952 56 F CB 0.894 39.650 39.000 -0.407 0.000 1.326 56 F HN 0.531 nan 8.300 nan 0.000 0.456 57 S N 0.337 115.945 115.700 -0.153 0.000 2.759 57 S HA 0.474 4.944 4.470 0.000 0.000 0.310 57 S C 0.409 174.920 174.600 -0.149 0.000 1.123 57 S CA -0.876 57.199 58.200 -0.208 0.000 0.959 57 S CB 1.941 65.095 63.200 -0.076 0.000 1.172 57 S HN 0.818 nan 8.310 nan 0.000 0.539 58 K N 0.766 121.104 120.400 -0.103 0.000 2.127 58 K HA -0.187 4.133 4.320 0.000 0.000 0.208 58 K C 1.044 177.682 176.600 0.064 0.000 1.047 58 K CA 2.110 58.378 56.287 -0.032 0.000 0.927 58 K CB -0.503 32.003 32.500 0.010 0.000 0.716 58 K HN 0.810 nan 8.250 nan 0.000 0.450 59 D N -1.493 118.987 120.400 0.133 0.000 2.328 59 D HA -0.121 4.519 4.640 0.000 0.000 0.226 59 D C -0.289 176.273 176.300 0.436 0.000 1.066 59 D CA -0.104 54.059 54.000 0.272 0.000 0.861 59 D CB -0.475 40.477 40.800 0.253 0.000 0.912 59 D HN 0.357 nan 8.370 nan 0.000 0.521 60 W N 1.145 122.618 121.300 0.289 0.000 3.750 60 W HA -0.261 4.399 4.660 0.000 0.000 0.329 60 W C 0.103 176.766 176.519 0.240 0.000 1.247 60 W CA 0.535 58.052 57.345 0.287 0.000 0.698 60 W CB -2.410 27.225 29.460 0.290 0.000 2.324 60 W HN 0.147 nan 8.180 nan 0.000 1.357 61 S N 1.028 116.902 115.700 0.290 0.000 2.576 61 S HA 0.645 5.115 4.470 0.000 0.000 0.276 61 S C -0.450 174.229 174.600 0.131 0.000 1.339 61 S CA -0.005 58.147 58.200 -0.080 0.000 1.039 61 S CB 1.083 64.070 63.200 -0.356 0.000 0.902 61 S HN 0.589 nan 8.310 nan 0.000 0.516 62 F N -0.436 119.479 119.950 -0.059 0.000 2.626 62 F HA 0.838 5.366 4.527 0.000 0.000 0.311 62 F C -1.098 174.734 175.800 0.053 0.000 1.088 62 F CA -1.713 56.312 58.000 0.041 0.000 0.949 62 F CB 0.927 39.996 39.000 0.116 0.000 1.322 62 F HN 0.743 nan 8.300 nan 0.000 0.461 63 Y N 1.561 121.918 120.300 0.095 0.000 2.615 63 Y HA 0.906 5.457 4.550 0.001 0.000 0.341 63 Y C -2.152 173.761 175.900 0.022 0.000 1.089 63 Y CA -1.880 56.153 58.100 -0.111 0.000 1.049 63 Y CB 1.991 40.321 38.460 -0.217 0.000 1.296 63 Y HN 1.067 nan 8.280 nan 0.000 0.470 64 L N 2.534 123.735 121.223 -0.037 0.000 2.643 64 L HA 0.631 4.971 4.340 0.000 0.000 0.256 64 L C -2.562 174.323 176.870 0.026 0.000 0.931 64 L CA -0.528 54.334 54.840 0.037 0.000 0.895 64 L CB 2.213 44.378 42.059 0.176 0.000 1.430 64 L HN 0.920 nan 8.230 nan 0.000 0.419 65 L N 4.239 125.532 121.223 0.117 0.000 2.333 65 L HA 0.650 4.991 4.340 0.000 0.000 0.280 65 L C -1.698 175.282 176.870 0.183 0.000 1.004 65 L CA 0.009 54.979 54.840 0.216 0.000 0.820 65 L CB 1.458 43.688 42.059 0.284 0.000 1.247 65 L HN 0.595 nan 8.230 nan 0.000 0.416 66 Y N 5.180 125.586 120.300 0.177 0.000 2.360 66 Y HA 0.633 5.182 4.550 -0.000 0.000 0.337 66 Y C -0.717 175.275 175.900 0.155 0.000 1.039 66 Y CA -0.078 58.092 58.100 0.116 0.000 1.109 66 Y CB 1.591 40.069 38.460 0.030 0.000 1.201 66 Y HN 0.599 nan 8.280 nan 0.000 0.458 67 Y N -0.653 119.736 120.300 0.148 0.000 2.581 67 Y HA 0.772 5.323 4.550 0.001 0.000 0.337 67 Y C -1.100 174.888 175.900 0.148 0.000 1.108 67 Y CA -1.255 56.910 58.100 0.107 0.000 1.033 67 Y CB 1.837 40.358 38.460 0.102 0.000 1.318 67 Y HN 0.487 nan 8.280 nan 0.000 0.459 68 T N 1.276 115.983 114.554 0.255 0.000 2.956 68 T HA 0.238 4.588 4.350 0.000 0.000 0.312 68 T C -1.699 173.008 174.700 0.012 0.000 1.151 68 T CA -0.671 61.504 62.100 0.124 0.000 1.024 68 T CB 1.529 70.389 68.868 -0.014 0.000 1.140 68 T HN 0.879 nan 8.240 nan 0.000 0.473 69 E N 3.464 123.506 120.200 -0.265 0.000 2.299 69 E HA 0.472 4.822 4.350 0.000 0.000 0.272 69 E C -0.757 175.728 176.600 -0.191 0.000 1.043 69 E CA -0.279 55.672 56.400 -0.749 0.000 0.895 69 E CB 0.272 29.563 29.700 -0.682 0.000 1.011 69 E HN 0.440 nan 8.360 nan 0.000 0.432 70 F N 1.273 120.967 119.950 -0.427 0.000 2.754 70 F HA 0.601 5.128 4.527 0.000 0.000 0.320 70 F C -1.230 174.450 175.800 -0.200 0.000 1.156 70 F CA -1.183 56.658 58.000 -0.265 0.000 0.950 70 F CB 1.695 40.492 39.000 -0.338 0.000 1.388 70 F HN 0.126 nan 8.300 nan 0.000 0.485 71 T N 3.243 117.517 114.554 -0.466 0.000 3.050 71 T HA 0.552 4.903 4.350 0.000 0.000 0.310 71 T C -3.169 171.353 174.700 -0.298 0.000 0.978 71 T CA -1.469 60.322 62.100 -0.516 0.000 1.013 71 T CB 1.008 69.745 68.868 -0.219 0.000 1.000 71 T HN 0.654 nan 8.240 nan 0.000 0.447 72 P HA 0.407 nan 4.420 nan 0.000 0.275 72 P C -0.428 176.977 177.300 0.175 0.000 1.228 72 P CA -0.086 63.099 63.100 0.142 0.000 0.786 72 P CB 1.062 32.926 31.700 0.274 0.000 0.927 73 T N -2.078 112.640 114.554 0.274 0.000 2.864 73 T HA 0.334 4.684 4.350 0.000 0.000 0.289 73 T C 0.972 175.774 174.700 0.170 0.000 1.082 73 T CA -0.692 61.511 62.100 0.171 0.000 1.009 73 T CB 1.465 70.412 68.868 0.132 0.000 1.234 73 T HN 0.260 nan 8.240 nan 0.000 0.526 74 E N 0.049 120.313 120.200 0.106 0.000 2.150 74 E HA -0.073 4.277 4.350 0.000 0.000 0.193 74 E C 1.845 178.490 176.600 0.076 0.000 0.985 74 E CA 0.961 57.409 56.400 0.080 0.000 0.814 74 E CB 0.008 29.739 29.700 0.051 0.000 0.752 74 E HN 0.522 nan 8.360 nan 0.000 0.466 75 K N 0.513 120.956 120.400 0.072 0.000 2.186 75 K HA -0.014 4.306 4.320 0.000 0.000 0.202 75 K C -0.001 176.628 176.600 0.049 0.000 1.052 75 K CA 0.377 56.694 56.287 0.050 0.000 0.965 75 K CB 0.193 32.714 32.500 0.035 0.000 0.746 75 K HN 0.049 nan 8.250 nan 0.000 0.457 76 D N 2.296 122.745 120.400 0.081 0.000 2.390 76 D HA 0.055 4.695 4.640 0.000 0.000 0.249 76 D C -0.154 176.160 176.300 0.024 0.000 1.144 76 D CA 0.525 54.532 54.000 0.010 0.000 0.880 76 D CB 0.805 41.636 40.800 0.052 0.000 1.182 76 D HN -0.033 nan 8.370 nan 0.000 0.451 77 E N 1.880 122.006 120.200 -0.123 0.000 2.158 77 E HA 0.258 4.608 4.350 0.000 0.000 0.271 77 E C -0.754 175.741 176.600 -0.175 0.000 0.911 77 E CA -0.593 55.796 56.400 -0.018 0.000 0.767 77 E CB 1.343 31.044 29.700 0.002 0.000 1.120 77 E HN 0.366 nan 8.360 nan 0.000 0.405 78 Y N 0.348 120.788 120.300 0.233 0.000 2.468 78 Y HA 0.643 5.194 4.550 0.000 0.000 0.342 78 Y C 0.301 176.280 175.900 0.132 0.000 1.021 78 Y CA -0.648 57.529 58.100 0.129 0.000 1.079 78 Y CB 2.180 40.646 38.460 0.010 0.000 1.226 78 Y HN 0.561 nan 8.280 nan 0.000 0.460 79 A N 0.714 123.645 122.820 0.186 0.000 2.609 79 A HA 0.667 4.987 4.320 0.000 0.000 0.291 79 A C -1.876 175.740 177.584 0.052 0.000 1.096 79 A CA -0.732 51.378 52.037 0.122 0.000 0.684 79 A CB 1.138 20.188 19.000 0.084 0.000 1.282 79 A HN 0.815 nan 8.150 nan 0.000 0.412 80 c N 0.882 119.505 118.600 0.038 0.000 2.345 80 c HA 0.820 5.390 4.570 0.000 0.000 0.323 80 c C 0.052 174.136 174.090 -0.009 0.000 1.276 80 c CA -0.446 55.880 56.329 -0.005 0.000 1.543 80 c CB 0.212 42.720 42.510 -0.003 0.000 2.211 80 c HN 0.875 nan 8.230 nan 0.000 0.493 81 R N 4.620 125.094 120.500 -0.042 0.000 2.445 81 R HA 0.790 5.130 4.340 0.000 0.000 0.308 81 R C -1.749 174.513 176.300 -0.063 0.000 0.961 81 R CA -0.362 55.716 56.100 -0.037 0.000 0.862 81 R CB 1.490 31.770 30.300 -0.034 0.000 1.144 81 R HN 0.627 nan 8.270 nan 0.000 0.447 82 V N 4.634 124.530 119.914 -0.030 0.000 2.531 82 V HA 0.356 4.476 4.120 0.000 0.000 0.301 82 V C -0.629 175.475 176.094 0.017 0.000 1.034 82 V CA -0.963 61.325 62.300 -0.021 0.000 0.865 82 V CB 1.929 33.757 31.823 0.009 0.000 0.995 82 V HN 0.778 nan 8.190 nan 0.000 0.424 83 N N 3.178 121.889 118.700 0.018 0.000 2.400 83 N HA 0.500 5.240 4.740 0.000 0.000 0.288 83 N C -1.149 174.429 175.510 0.114 0.000 1.024 83 N CA -0.328 52.749 53.050 0.045 0.000 0.894 83 N CB 1.637 40.124 38.487 -0.000 0.000 1.173 83 N HN 0.811 nan 8.380 nan 0.000 0.487 84 H N 0.496 119.573 119.070 0.011 0.000 3.008 84 H HA 0.149 4.706 4.556 0.001 0.000 0.354 84 H C 0.854 176.197 175.328 0.024 0.000 1.252 84 H CA -0.493 55.572 56.048 0.029 0.000 1.117 84 H CB 1.893 31.700 29.762 0.076 0.000 1.857 84 H HN 0.209 nan 8.280 nan 0.000 0.547 85 V N 0.109 119.840 119.914 -0.305 0.000 2.667 85 V HA -0.136 3.984 4.120 0.000 0.000 0.252 85 V C 2.107 178.238 176.094 0.063 0.000 1.065 85 V CA 2.038 64.263 62.300 -0.125 0.000 1.083 85 V CB -1.403 30.297 31.823 -0.205 0.000 0.692 85 V HN 0.827 nan 8.190 nan 0.000 0.468 86 T N -1.157 113.568 114.554 0.286 0.000 2.995 86 T HA 0.125 4.475 4.350 0.000 0.000 0.269 86 T C 0.684 175.481 174.700 0.162 0.000 1.091 86 T CA 0.532 62.782 62.100 0.250 0.000 1.128 86 T CB -0.615 68.441 68.868 0.314 0.000 0.891 86 T HN 0.430 nan 8.240 nan 0.000 0.492 87 L N 2.525 123.849 121.223 0.168 0.000 2.289 87 L HA 0.384 4.724 4.340 0.000 0.000 0.285 87 L C 1.600 178.510 176.870 0.066 0.000 1.049 87 L CA -0.530 54.373 54.840 0.105 0.000 0.804 87 L CB 1.659 43.783 42.059 0.109 0.000 1.195 87 L HN 0.218 nan 8.230 nan 0.000 0.428 88 S N 1.419 117.148 115.700 0.047 0.000 2.446 88 S HA 0.088 4.558 4.470 0.000 0.000 0.225 88 S C 0.572 175.186 174.600 0.024 0.000 1.016 88 S CA 0.036 58.254 58.200 0.030 0.000 0.943 88 S CB 0.145 63.360 63.200 0.025 0.000 0.786 88 S HN 0.689 nan 8.310 nan 0.000 0.508 89 Q N 1.609 121.427 119.800 0.029 0.000 2.375 89 Q HA 0.468 4.808 4.340 0.000 0.000 0.271 89 Q C -2.986 173.030 176.000 0.027 0.000 1.074 89 Q CA -2.712 53.104 55.803 0.022 0.000 0.808 89 Q CB 2.108 30.857 28.738 0.019 0.000 1.327 89 Q HN 0.181 nan 8.270 nan 0.000 0.441 90 P HA -0.031 nan 4.420 nan 0.000 0.263 90 P C -0.949 176.364 177.300 0.021 0.000 1.195 90 P CA 0.263 63.374 63.100 0.019 0.000 0.762 90 P CB 0.560 32.264 31.700 0.006 0.000 0.799 91 K N 3.857 124.273 120.400 0.027 0.000 2.276 91 K HA 0.369 4.689 4.320 0.000 0.000 0.285 91 K C -0.316 176.298 176.600 0.024 0.000 1.062 91 K CA -0.525 55.779 56.287 0.029 0.000 0.918 91 K CB 0.175 32.696 32.500 0.035 0.000 1.055 91 K HN 0.441 nan 8.250 nan 0.000 0.477 92 I N 4.477 125.063 120.570 0.027 0.000 2.362 92 I HA 0.225 4.395 4.170 0.000 0.000 0.289 92 I C -0.795 175.349 176.117 0.044 0.000 0.994 92 I CA -1.053 60.264 61.300 0.030 0.000 1.158 92 I CB 1.918 39.933 38.000 0.025 0.000 1.315 92 I HN 0.202 nan 8.210 nan 0.000 0.451 93 V N 6.682 126.630 119.914 0.056 0.000 2.409 93 V HA 0.323 4.444 4.120 0.000 0.000 0.291 93 V C 0.147 176.306 176.094 0.108 0.000 1.020 93 V CA -0.923 61.425 62.300 0.079 0.000 0.848 93 V CB 1.606 33.481 31.823 0.087 0.000 0.990 93 V HN 0.624 nan 8.190 nan 0.000 0.430 94 K N 3.030 123.500 120.400 0.115 0.000 2.237 94 K HA 0.182 4.503 4.320 0.000 0.000 0.270 94 K C -0.559 176.184 176.600 0.238 0.000 1.015 94 K CA -0.450 55.931 56.287 0.157 0.000 0.949 94 K CB 1.086 33.653 32.500 0.110 0.000 0.976 94 K HN 0.663 nan 8.250 nan 0.000 0.472 95 W N 4.813 126.162 121.300 0.082 0.000 2.266 95 W HA 0.023 4.683 4.660 -0.000 0.000 0.317 95 W C 0.611 177.191 176.519 0.102 0.000 1.310 95 W CA -0.710 56.693 57.345 0.096 0.000 1.207 95 W CB 0.461 29.987 29.460 0.109 0.000 1.199 95 W HN 0.680 nan 8.180 nan 0.000 0.544 96 D N 4.581 124.859 120.400 -0.203 0.000 2.339 96 D HA 0.014 4.654 4.640 0.000 0.000 0.217 96 D C 0.395 176.395 176.300 -0.499 0.000 1.050 96 D CA 0.254 54.099 54.000 -0.257 0.000 0.856 96 D CB 0.363 41.120 40.800 -0.072 0.000 0.922 96 D HN 0.181 nan 8.370 nan 0.000 0.518 97 R N 0.000 119.804 120.500 -1.159 0.000 2.786 97 R HA 0.000 4.340 4.340 0.000 0.000 0.208 97 R CA 0.000 55.501 56.100 -0.998 0.000 0.921 97 R CB 0.000 29.873 30.300 -0.712 0.000 0.687 97 R HN 0.000 nan 8.270 nan 0.000 0.535