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 2uua_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.283 177.300 -0.028 0.000 1.155 2 P CA 0.000 63.077 63.100 -0.039 0.000 0.800 2 P CB 0.000 31.678 31.700 -0.037 0.000 0.726 3 I N 0.830 121.385 120.570 -0.026 0.000 2.599 3 I HA 0.271 4.441 4.170 0.000 0.000 0.285 3 I C -0.035 176.071 176.117 -0.018 0.000 1.168 3 I CA -0.397 60.891 61.300 -0.020 0.000 1.060 3 I CB 2.160 40.145 38.000 -0.024 0.000 1.249 3 I HN 0.534 nan 8.210 nan 0.000 0.442 4 T N 1.337 115.884 114.554 -0.012 0.000 2.849 4 T HA 0.327 4.677 4.350 0.000 0.000 0.284 4 T C 1.071 175.766 174.700 -0.009 0.000 1.004 4 T CA -0.560 61.534 62.100 -0.010 0.000 1.021 4 T CB 1.811 70.675 68.868 -0.006 0.000 1.013 4 T HN 0.427 nan 8.240 nan 0.000 0.527 5 K N 0.883 121.278 120.400 -0.007 0.000 2.034 5 K HA -0.170 4.150 4.320 0.000 0.000 0.214 5 K C 2.467 179.066 176.600 -0.002 0.000 1.051 5 K CA 2.075 58.359 56.287 -0.006 0.000 0.931 5 K CB -0.308 32.189 32.500 -0.004 0.000 0.715 5 K HN 0.803 nan 8.250 nan 0.000 0.446 6 E N 1.281 121.481 120.200 -0.000 0.000 2.021 6 E HA -0.271 4.079 4.350 0.000 0.000 0.200 6 E C 1.898 178.501 176.600 0.005 0.000 1.015 6 E CA 1.692 58.094 56.400 0.003 0.000 0.824 6 E CB -0.759 28.943 29.700 0.003 0.000 0.762 6 E HN 0.467 nan 8.360 nan 0.000 0.454 7 E N 1.218 121.419 120.200 0.002 0.000 2.026 7 E HA -0.265 4.085 4.350 0.000 0.000 0.206 7 E C 2.098 178.699 176.600 0.002 0.000 1.028 7 E CA 2.042 58.444 56.400 0.003 0.000 0.845 7 E CB -0.243 29.456 29.700 -0.002 0.000 0.772 7 E HN 0.113 nan 8.360 nan 0.000 0.462 8 K N 0.933 121.330 120.400 -0.006 0.000 2.001 8 K HA -0.286 4.034 4.320 0.000 0.000 0.223 8 K C 2.265 178.863 176.600 -0.003 0.000 1.055 8 K CA 1.948 58.228 56.287 -0.012 0.000 0.965 8 K CB -0.366 32.125 32.500 -0.015 0.000 0.730 8 K HN -0.011 nan 8.250 nan 0.000 0.449 9 Q N 0.608 120.409 119.800 0.001 0.000 2.118 9 Q HA -0.247 4.093 4.340 0.000 0.000 0.211 9 Q C 2.008 178.019 176.000 0.019 0.000 0.998 9 Q CA 1.723 57.530 55.803 0.007 0.000 0.872 9 Q CB -0.480 28.261 28.738 0.006 0.000 0.925 9 Q HN 0.325 nan 8.270 nan 0.000 0.414 10 K N 0.569 120.982 120.400 0.022 0.000 2.000 10 K HA -0.152 4.168 4.320 0.000 0.000 0.218 10 K C 2.034 178.674 176.600 0.068 0.000 1.053 10 K CA 1.748 58.057 56.287 0.037 0.000 0.946 10 K CB -1.006 31.514 32.500 0.033 0.000 0.723 10 K HN 0.212 nan 8.250 nan 0.000 0.446 11 V N 1.611 121.567 119.914 0.071 0.000 2.392 11 V HA -0.231 3.889 4.120 0.000 0.000 0.249 11 V C 2.387 178.571 176.094 0.150 0.000 1.059 11 V CA 1.834 64.208 62.300 0.124 0.000 1.051 11 V CB -0.235 31.593 31.823 0.008 0.000 0.658 11 V HN 0.370 nan 8.190 nan 0.000 0.455 12 I N -0.064 120.544 120.570 0.062 0.000 2.163 12 I HA -0.317 3.853 4.170 0.000 0.000 0.243 12 I C 2.764 178.922 176.117 0.070 0.000 1.085 12 I CA 2.316 63.644 61.300 0.046 0.000 1.347 12 I CB -0.538 37.466 38.000 0.007 0.000 1.044 12 I HN 0.410 nan 8.210 nan 0.000 0.408 13 Q N 0.410 120.244 119.800 0.056 0.000 2.046 13 Q HA -0.261 4.079 4.340 0.000 0.000 0.200 13 Q C 2.086 178.111 176.000 0.042 0.000 0.975 13 Q CA 1.617 57.441 55.803 0.035 0.000 0.836 13 Q CB -0.290 28.462 28.738 0.024 0.000 0.896 13 Q HN 0.335 nan 8.270 nan 0.000 0.428 14 E N 0.322 120.570 120.200 0.079 0.000 2.273 14 E HA -0.179 4.171 4.350 0.000 0.000 0.198 14 E C 0.722 177.261 176.600 -0.102 0.000 1.002 14 E CA 1.266 57.680 56.400 0.022 0.000 0.828 14 E CB -0.021 29.749 29.700 0.116 0.000 0.747 14 E HN 0.355 nan 8.360 nan 0.000 0.491 15 F N -0.625 119.302 119.950 -0.039 0.000 2.752 15 F HA 0.484 5.011 4.527 0.000 0.000 0.310 15 F C 0.811 176.567 175.800 -0.074 0.000 1.097 15 F CA 0.141 58.113 58.000 -0.046 0.000 1.238 15 F CB -0.043 38.932 39.000 -0.041 0.000 1.061 15 F HN -0.006 nan 8.300 nan 0.000 0.591 16 A N 1.149 123.994 122.820 0.042 0.000 2.567 16 A HA 0.050 4.370 4.320 0.000 0.000 0.240 16 A C 1.519 179.020 177.584 -0.139 0.000 1.053 16 A CA -0.187 51.785 52.037 -0.108 0.000 0.755 16 A CB 0.252 19.154 19.000 -0.163 0.000 0.978 16 A HN 0.230 nan 8.150 nan 0.000 0.507 17 R N 0.748 121.122 120.500 -0.209 0.000 2.293 17 R HA -0.038 4.302 4.340 0.000 0.000 0.219 17 R C -0.369 175.971 176.300 0.067 0.000 1.091 17 R CA 1.078 57.140 56.100 -0.063 0.000 1.004 17 R CB -0.976 29.334 30.300 0.016 0.000 0.865 17 R HN 0.865 nan 8.270 nan 0.000 0.469 18 F N -3.078 116.887 119.950 0.025 0.000 2.769 18 F HA 0.380 4.907 4.527 0.000 0.000 0.313 18 F C -3.022 172.790 175.800 0.019 0.000 1.146 18 F CA -3.191 54.819 58.000 0.017 0.000 0.934 18 F CB 0.404 39.414 39.000 0.016 0.000 1.283 18 F HN -0.263 nan 8.300 nan 0.000 0.443 19 P HA 0.215 nan 4.420 nan 0.000 0.261 19 P C 0.764 178.223 177.300 0.265 0.000 1.173 19 P CA 1.862 65.083 63.100 0.202 0.000 0.760 19 P CB 0.646 32.445 31.700 0.165 0.000 0.783 20 G N 2.257 111.114 108.800 0.095 0.000 2.205 20 G HA2 -0.248 3.712 3.960 0.000 0.000 0.261 20 G HA3 -0.248 3.712 3.960 0.000 0.000 0.261 20 G C 0.152 175.044 174.900 -0.013 0.000 0.980 20 G CA 0.267 45.421 45.100 0.091 0.000 0.632 20 G HN 0.718 nan 8.290 nan 0.000 0.533 21 D N 1.394 121.608 120.400 -0.311 0.000 2.348 21 D HA 0.443 5.083 4.640 0.000 0.000 0.259 21 D C 1.810 177.966 176.300 -0.239 0.000 1.296 21 D CA 0.920 54.583 54.000 -0.562 0.000 0.931 21 D CB 0.469 40.567 40.800 -1.170 0.000 1.067 21 D HN 0.359 nan 8.370 nan 0.000 0.503 22 T N 0.073 114.555 114.554 -0.121 0.000 3.021 22 T HA 0.161 4.511 4.350 0.000 0.000 0.245 22 T C 1.542 176.208 174.700 -0.056 0.000 1.028 22 T CA 0.241 62.301 62.100 -0.065 0.000 1.139 22 T CB 0.088 68.939 68.868 -0.027 0.000 0.884 22 T HN 0.298 nan 8.240 nan 0.000 0.457 23 G N 2.464 111.238 108.800 -0.044 0.000 3.959 23 G HA2 0.414 4.374 3.960 0.000 0.000 0.298 23 G HA3 0.414 4.374 3.960 0.000 0.000 0.298 23 G C 0.286 175.178 174.900 -0.013 0.000 1.211 23 G CA -0.192 44.894 45.100 -0.024 0.000 1.001 23 G HN 0.670 nan 8.290 nan 0.000 0.561 24 S N -1.200 114.481 115.700 -0.033 0.000 2.603 24 S HA 0.215 4.685 4.470 0.000 0.000 0.268 24 S C 1.499 176.120 174.600 0.036 0.000 1.317 24 S CA 0.251 58.455 58.200 0.006 0.000 1.012 24 S CB 1.386 64.569 63.200 -0.029 0.000 0.926 24 S HN -0.010 nan 8.310 nan 0.000 0.539 25 T N 1.729 116.335 114.554 0.087 0.000 2.897 25 T HA -0.088 4.262 4.350 0.000 0.000 0.271 25 T C 1.395 176.146 174.700 0.085 0.000 1.084 25 T CA 2.008 64.176 62.100 0.113 0.000 1.123 25 T CB -0.398 68.599 68.868 0.215 0.000 0.865 25 T HN 0.750 nan 8.240 nan 0.000 0.496 26 E N 0.256 120.506 120.200 0.083 0.000 2.033 26 E HA -0.009 4.341 4.350 0.000 0.000 0.189 26 E C 2.385 179.003 176.600 0.030 0.000 0.979 26 E CA 0.490 56.952 56.400 0.103 0.000 0.802 26 E CB -0.345 29.463 29.700 0.180 0.000 0.763 26 E HN 0.173 nan 8.360 nan 0.000 0.449 27 V N 1.361 121.290 119.914 0.024 0.000 2.250 27 V HA -0.385 3.735 4.120 0.000 0.000 0.250 27 V C 2.260 178.296 176.094 -0.096 0.000 1.060 27 V CA 2.206 64.485 62.300 -0.035 0.000 1.030 27 V CB -0.732 31.072 31.823 -0.031 0.000 0.643 27 V HN 0.302 nan 8.190 nan 0.000 0.445 28 Q N -0.523 119.244 119.800 -0.056 0.000 1.985 28 Q HA -0.209 4.131 4.340 0.000 0.000 0.207 28 Q C 2.387 178.337 176.000 -0.084 0.000 0.996 28 Q CA 2.263 58.031 55.803 -0.058 0.000 0.851 28 Q CB -0.552 28.170 28.738 -0.026 0.000 0.921 28 Q HN 0.524 nan 8.270 nan 0.000 0.418 29 V N 1.079 120.954 119.914 -0.065 0.000 2.324 29 V HA -0.354 3.766 4.120 0.000 0.000 0.250 29 V C 2.229 178.217 176.094 -0.176 0.000 1.060 29 V CA 1.914 64.167 62.300 -0.078 0.000 1.042 29 V CB -1.097 30.709 31.823 -0.028 0.000 0.650 29 V HN 0.470 nan 8.190 nan 0.000 0.450 30 A N -0.317 122.311 122.820 -0.320 0.000 1.841 30 A HA -0.194 4.126 4.320 0.000 0.000 0.216 30 A C 2.103 179.487 177.584 -0.333 0.000 1.199 30 A CA 2.004 53.699 52.037 -0.571 0.000 0.621 30 A CB -0.775 17.531 19.000 -1.157 0.000 0.835 30 A HN 0.378 nan 8.150 nan 0.000 0.445 31 L N -0.371 120.704 121.223 -0.247 0.000 2.010 31 L HA -0.242 4.098 4.340 0.000 0.000 0.219 31 L C 2.612 179.414 176.870 -0.114 0.000 1.077 31 L CA 1.759 56.509 54.840 -0.150 0.000 0.773 31 L CB -1.157 40.839 42.059 -0.106 0.000 0.892 31 L HN 0.430 nan 8.230 nan 0.000 0.436 32 L N -1.359 119.803 121.223 -0.102 0.000 1.971 32 L HA -0.312 4.028 4.340 0.000 0.000 0.215 32 L C 2.372 179.197 176.870 -0.074 0.000 1.072 32 L CA 2.092 56.889 54.840 -0.073 0.000 0.758 32 L CB -0.908 41.117 42.059 -0.058 0.000 0.889 32 L HN 0.317 nan 8.230 nan 0.000 0.433 33 T N 0.183 114.681 114.554 -0.094 0.000 2.760 33 T HA -0.272 4.078 4.350 0.000 0.000 0.269 33 T C 1.838 176.496 174.700 -0.069 0.000 1.047 33 T CA 1.344 63.395 62.100 -0.081 0.000 1.139 33 T CB -0.288 68.517 68.868 -0.105 0.000 0.855 33 T HN 0.249 nan 8.240 nan 0.000 0.471 34 L N 0.590 121.761 121.223 -0.087 0.000 2.027 34 L HA -0.111 4.229 4.340 0.000 0.000 0.206 34 L C 2.808 179.653 176.870 -0.041 0.000 1.074 34 L CA 1.608 56.410 54.840 -0.063 0.000 0.745 34 L CB -0.256 41.759 42.059 -0.073 0.000 0.898 34 L HN 0.244 nan 8.230 nan 0.000 0.433 35 R N 0.000 120.473 120.500 -0.045 0.000 2.070 35 R HA -0.180 4.160 4.340 0.000 0.000 0.233 35 R C 2.189 178.477 176.300 -0.021 0.000 1.137 35 R CA 1.694 57.773 56.100 -0.033 0.000 0.945 35 R CB -0.612 29.665 30.300 -0.038 0.000 0.845 35 R HN 0.360 nan 8.270 nan 0.000 0.430 36 I N 1.595 122.151 120.570 -0.024 0.000 2.145 36 I HA -0.369 3.801 4.170 0.000 0.000 0.244 36 I C 1.860 177.979 176.117 0.003 0.000 1.075 36 I CA 1.776 63.068 61.300 -0.013 0.000 1.332 36 I CB -0.600 37.389 38.000 -0.019 0.000 1.033 36 I HN 0.314 nan 8.210 nan 0.000 0.410 37 N N 0.186 118.885 118.700 -0.001 0.000 2.084 37 N HA -0.212 4.528 4.740 0.000 0.000 0.190 37 N C 2.008 177.532 175.510 0.024 0.000 1.030 37 N CA 0.903 53.959 53.050 0.011 0.000 0.849 37 N CB -0.156 38.332 38.487 0.002 0.000 1.012 37 N HN 0.219 nan 8.380 nan 0.000 0.423 38 R N 1.231 121.741 120.500 0.016 0.000 2.083 38 R HA -0.058 4.282 4.340 0.000 0.000 0.237 38 R C 2.179 178.512 176.300 0.055 0.000 1.137 38 R CA 0.995 57.109 56.100 0.024 0.000 0.951 38 R CB -0.383 29.917 30.300 0.000 0.000 0.851 38 R HN 0.207 nan 8.270 nan 0.000 0.434 39 L N 0.268 121.521 121.223 0.049 0.000 2.141 39 L HA -0.079 4.261 4.340 0.000 0.000 0.209 39 L C 1.637 178.589 176.870 0.138 0.000 1.094 39 L CA 1.847 56.743 54.840 0.094 0.000 0.763 39 L CB -0.661 41.429 42.059 0.052 0.000 0.908 39 L HN 0.276 nan 8.230 nan 0.000 0.437 40 S N 0.074 115.827 115.700 0.087 0.000 2.368 40 S HA -0.188 4.282 4.470 0.000 0.000 0.225 40 S C 1.708 176.361 174.600 0.089 0.000 1.030 40 S CA 1.270 59.520 58.200 0.082 0.000 0.999 40 S CB -0.056 63.176 63.200 0.053 0.000 0.844 40 S HN 0.391 nan 8.310 nan 0.000 0.459 41 E N 0.863 121.118 120.200 0.091 0.000 2.051 41 E HA -0.161 4.189 4.350 0.000 0.000 0.192 41 E C 1.836 178.514 176.600 0.130 0.000 0.991 41 E CA 1.343 57.795 56.400 0.088 0.000 0.799 41 E CB -0.418 29.327 29.700 0.076 0.000 0.748 41 E HN 0.641 nan 8.360 nan 0.000 0.449 42 H N 0.202 119.318 119.070 0.078 0.000 2.289 42 H HA -0.108 4.448 4.556 0.000 0.000 0.296 42 H C 1.861 177.300 175.328 0.186 0.000 1.091 42 H CA 2.161 58.293 56.048 0.140 0.000 1.274 42 H CB -0.407 29.407 29.762 0.086 0.000 1.364 42 H HN 0.162 nan 8.280 nan 0.000 0.490 43 L N -0.005 121.216 121.223 -0.003 0.000 2.131 43 L HA -0.153 4.187 4.340 0.000 0.000 0.210 43 L C 2.497 179.342 176.870 -0.042 0.000 1.092 43 L CA 1.521 56.326 54.840 -0.058 0.000 0.759 43 L CB -0.473 41.629 42.059 0.072 0.000 0.903 43 L HN 0.289 nan 8.230 nan 0.000 0.435 44 K N -0.189 120.206 120.400 -0.009 0.000 2.152 44 K HA -0.128 4.192 4.320 0.000 0.000 0.206 44 K C 2.002 178.560 176.600 -0.071 0.000 1.048 44 K CA 1.076 57.350 56.287 -0.022 0.000 0.933 44 K CB -0.092 32.406 32.500 -0.003 0.000 0.721 44 K HN 0.133 nan 8.250 nan 0.000 0.447 45 V N 0.333 120.180 119.914 -0.111 0.000 2.278 45 V HA -0.144 3.976 4.120 0.000 0.000 0.238 45 V C 0.417 176.297 176.094 -0.357 0.000 1.039 45 V CA 1.194 63.343 62.300 -0.252 0.000 1.017 45 V CB -0.412 31.205 31.823 -0.344 0.000 0.657 45 V HN 0.266 nan 8.190 nan 0.000 0.462 46 H N 0.821 119.749 119.070 -0.237 0.000 2.882 46 H HA 0.262 4.818 4.556 0.000 0.000 0.258 46 H C 0.930 176.118 175.328 -0.233 0.000 1.579 46 H CA -0.154 55.745 56.048 -0.248 0.000 1.340 46 H CB -0.107 29.446 29.762 -0.349 0.000 1.645 46 H HN 0.315 nan 8.280 nan 0.000 0.541 47 K N 1.214 121.560 120.400 -0.089 0.000 2.365 47 K HA -0.045 4.275 4.320 0.000 0.000 0.199 47 K C 1.168 177.676 176.600 -0.154 0.000 1.045 47 K CA 0.608 56.847 56.287 -0.081 0.000 0.962 47 K CB 0.301 32.771 32.500 -0.051 0.000 0.759 47 K HN 0.191 nan 8.250 nan 0.000 0.469 48 K N 0.957 121.235 120.400 -0.203 0.000 2.426 48 K HA -0.025 4.295 4.320 0.000 0.000 0.193 48 K C 0.417 176.672 176.600 -0.575 0.000 1.028 48 K CA 0.470 56.502 56.287 -0.425 0.000 1.047 48 K CB 0.069 32.457 32.500 -0.186 0.000 0.821 48 K HN 0.032 nan 8.250 nan 0.000 0.513 49 D N 1.494 121.730 120.400 -0.273 0.000 2.941 49 D HA -0.062 4.578 4.640 0.000 0.000 0.236 49 D C 1.024 177.316 176.300 -0.014 0.000 1.147 49 D CA 0.166 54.101 54.000 -0.109 0.000 0.975 49 D CB -0.147 40.637 40.800 -0.026 0.000 1.162 49 D HN 0.118 nan 8.370 nan 0.000 0.444 50 H N 0.206 119.358 119.070 0.137 0.000 2.321 50 H HA -0.195 4.361 4.556 0.000 0.000 0.295 50 H C 1.425 176.852 175.328 0.165 0.000 1.102 50 H CA 1.656 57.771 56.048 0.111 0.000 1.266 50 H CB -0.526 29.251 29.762 0.024 0.000 1.363 50 H HN 0.522 nan 8.280 nan 0.000 0.492 51 H N 0.429 119.607 119.070 0.180 0.000 2.267 51 H HA -0.139 4.417 4.556 0.000 0.000 0.291 51 H C 2.638 178.036 175.328 0.116 0.000 1.094 51 H CA 1.859 57.982 56.048 0.125 0.000 1.227 51 H CB -0.435 29.372 29.762 0.075 0.000 1.351 51 H HN 0.175 nan 8.280 nan 0.000 0.483 52 S N -0.501 115.347 115.700 0.246 0.000 2.359 52 S HA -0.297 4.173 4.470 0.000 0.000 0.223 52 S C 2.086 176.782 174.600 0.160 0.000 1.039 52 S CA 1.485 59.790 58.200 0.175 0.000 1.042 52 S CB -0.539 62.787 63.200 0.210 0.000 0.915 52 S HN 0.627 nan 8.310 nan 0.000 0.439 53 H N 1.757 120.895 119.070 0.114 0.000 2.437 53 H HA -0.172 4.384 4.556 0.000 0.000 0.296 53 H C 2.360 177.725 175.328 0.062 0.000 1.121 53 H CA 2.100 58.203 56.048 0.091 0.000 1.255 53 H CB -0.167 29.663 29.762 0.112 0.000 1.366 53 H HN 0.322 nan 8.280 nan 0.000 0.512 54 R N 0.221 120.758 120.500 0.061 0.000 2.081 54 R HA -0.079 4.261 4.340 0.000 0.000 0.235 54 R C 2.774 179.030 176.300 -0.074 0.000 1.131 54 R CA 1.636 57.726 56.100 -0.016 0.000 0.960 54 R CB -0.764 29.551 30.300 0.026 0.000 0.856 54 R HN 0.359 nan 8.270 nan 0.000 0.436 55 G N 1.229 110.012 108.800 -0.028 0.000 2.440 55 G HA2 -0.300 3.660 3.960 0.000 0.000 0.218 55 G HA3 -0.300 3.660 3.960 0.000 0.000 0.218 55 G C 1.320 176.177 174.900 -0.071 0.000 1.154 55 G CA 0.897 45.978 45.100 -0.031 0.000 0.767 55 G HN 0.352 nan 8.290 nan 0.000 0.552 56 L N -0.019 121.139 121.223 -0.109 0.000 1.990 56 L HA -0.073 4.267 4.340 0.000 0.000 0.213 56 L C 2.630 179.406 176.870 -0.157 0.000 1.072 56 L CA 1.625 56.386 54.840 -0.130 0.000 0.755 56 L CB -0.585 41.368 42.059 -0.177 0.000 0.889 56 L HN 0.150 nan 8.230 nan 0.000 0.432 57 L N -0.863 120.209 121.223 -0.252 0.000 2.013 57 L HA -0.275 4.065 4.340 0.000 0.000 0.212 57 L C 2.519 179.336 176.870 -0.088 0.000 1.073 57 L CA 2.294 57.029 54.840 -0.175 0.000 0.753 57 L CB -0.653 41.300 42.059 -0.178 0.000 0.890 57 L HN 0.357 nan 8.230 nan 0.000 0.432 58 M N -2.397 117.158 119.600 -0.075 0.000 2.159 58 M HA -0.255 4.225 4.480 0.000 0.000 0.263 58 M C 2.262 178.538 176.300 -0.039 0.000 1.063 58 M CA 1.665 56.938 55.300 -0.045 0.000 1.110 58 M CB -0.344 32.234 32.600 -0.036 0.000 1.374 58 M HN 0.259 nan 8.290 nan 0.000 0.411 59 M N -0.509 119.064 119.600 -0.045 0.000 2.066 59 M HA -0.186 4.294 4.480 0.000 0.000 0.259 59 M C 2.256 178.538 176.300 -0.030 0.000 1.074 59 M CA 1.403 56.681 55.300 -0.036 0.000 1.114 59 M CB -0.637 31.941 32.600 -0.038 0.000 1.306 59 M HN 0.058 nan 8.290 nan 0.000 0.411 60 V N 0.723 120.616 119.914 -0.035 0.000 2.363 60 V HA -0.289 3.831 4.120 0.000 0.000 0.254 60 V C 2.433 178.520 176.094 -0.012 0.000 1.074 60 V CA 2.277 64.564 62.300 -0.022 0.000 1.069 60 V CB -1.593 30.215 31.823 -0.025 0.000 0.659 60 V HN 0.699 nan 8.190 nan 0.000 0.455 61 G N -1.380 107.409 108.800 -0.018 0.000 2.505 61 G HA2 -0.342 3.618 3.960 0.000 0.000 0.214 61 G HA3 -0.342 3.618 3.960 0.000 0.000 0.214 61 G C 1.393 176.290 174.900 -0.005 0.000 1.237 61 G CA 0.944 46.038 45.100 -0.009 0.000 0.802 61 G HN 0.473 nan 8.290 nan 0.000 0.549 62 Q N 0.464 120.256 119.800 -0.013 0.000 2.156 62 Q HA -0.211 4.129 4.340 0.000 0.000 0.211 62 Q C 2.435 178.434 176.000 -0.003 0.000 0.995 62 Q CA 2.363 58.158 55.803 -0.013 0.000 0.877 62 Q CB -0.427 28.299 28.738 -0.021 0.000 0.920 62 Q HN 0.567 nan 8.270 nan 0.000 0.416 63 R N -0.675 119.824 120.500 -0.001 0.000 2.070 63 R HA -0.124 4.216 4.340 0.000 0.000 0.233 63 R C 2.345 178.667 176.300 0.036 0.000 1.137 63 R CA 1.758 57.864 56.100 0.011 0.000 0.945 63 R CB -0.115 30.186 30.300 0.002 0.000 0.845 63 R HN 0.260 nan 8.270 nan 0.000 0.430 64 R N 0.019 120.540 120.500 0.034 0.000 2.094 64 R HA -0.185 4.155 4.340 0.000 0.000 0.239 64 R C 2.449 178.783 176.300 0.056 0.000 1.137 64 R CA 2.280 58.410 56.100 0.050 0.000 0.943 64 R CB -0.437 29.884 30.300 0.035 0.000 0.850 64 R HN 0.262 nan 8.270 nan 0.000 0.433 65 R N 0.660 121.182 120.500 0.037 0.000 2.112 65 R HA -0.194 4.146 4.340 0.000 0.000 0.242 65 R C 2.413 178.756 176.300 0.070 0.000 1.137 65 R CA 1.869 57.991 56.100 0.036 0.000 0.944 65 R CB -0.779 29.525 30.300 0.007 0.000 0.857 65 R HN 0.216 nan 8.270 nan 0.000 0.435 66 L N 0.515 121.779 121.223 0.069 0.000 1.955 66 L HA -0.230 4.110 4.340 0.000 0.000 0.213 66 L C 2.557 179.545 176.870 0.197 0.000 1.072 66 L CA 1.467 56.379 54.840 0.120 0.000 0.755 66 L CB -0.729 41.379 42.059 0.082 0.000 0.888 66 L HN 0.203 nan 8.230 nan 0.000 0.432 67 L N -0.346 120.977 121.223 0.166 0.000 2.021 67 L HA -0.290 4.050 4.340 0.000 0.000 0.215 67 L C 2.884 179.835 176.870 0.135 0.000 1.074 67 L CA 1.597 56.576 54.840 0.232 0.000 0.760 67 L CB -0.641 41.582 42.059 0.274 0.000 0.889 67 L HN 0.319 nan 8.230 nan 0.000 0.433 68 R N -0.680 119.872 120.500 0.086 0.000 2.117 68 R HA -0.273 4.067 4.340 0.000 0.000 0.243 68 R C 2.462 178.775 176.300 0.022 0.000 1.143 68 R CA 2.055 58.158 56.100 0.006 0.000 0.968 68 R CB -0.475 29.844 30.300 0.031 0.000 0.863 68 R HN 0.386 nan 8.270 nan 0.000 0.444 69 Y N 0.482 120.764 120.300 -0.030 0.000 2.220 69 Y HA -0.170 4.380 4.550 0.000 0.000 0.291 69 Y C 1.951 177.838 175.900 -0.021 0.000 1.129 69 Y CA 1.220 59.306 58.100 -0.022 0.000 1.161 69 Y CB -0.290 38.170 38.460 -0.000 0.000 0.997 69 Y HN 0.063 nan 8.280 nan 0.000 0.522 70 L N 1.180 122.367 121.223 -0.060 0.000 1.961 70 L HA -0.241 4.099 4.340 0.000 0.000 0.210 70 L C 2.356 179.107 176.870 -0.197 0.000 1.072 70 L CA 2.660 57.414 54.840 -0.143 0.000 0.749 70 L CB -1.497 40.643 42.059 0.135 0.000 0.889 70 L HN 0.566 nan 8.230 nan 0.000 0.432 71 Q N -0.173 119.459 119.800 -0.279 0.000 2.449 71 Q HA -0.237 4.103 4.340 0.000 0.000 0.214 71 Q C 1.977 177.778 176.000 -0.331 0.000 0.986 71 Q CA 1.650 57.112 55.803 -0.570 0.000 0.893 71 Q CB -0.410 27.499 28.738 -1.383 0.000 0.940 71 Q HN 0.399 nan 8.270 nan 0.000 0.477 72 R N -0.781 119.560 120.500 -0.265 0.000 2.308 72 R HA 0.058 4.398 4.340 0.000 0.000 0.202 72 R C 0.500 176.679 176.300 -0.201 0.000 0.898 72 R CA 0.505 56.488 56.100 -0.196 0.000 1.046 72 R CB 0.570 30.788 30.300 -0.137 0.000 1.026 72 R HN 0.294 nan 8.270 nan 0.000 0.512 73 E N -0.432 119.602 120.200 -0.278 0.000 2.399 73 E HA 0.076 4.426 4.350 0.000 0.000 0.205 73 E C -0.376 176.134 176.600 -0.150 0.000 0.906 73 E CA 0.250 56.499 56.400 -0.252 0.000 0.998 73 E CB 0.852 30.285 29.700 -0.446 0.000 1.002 73 E HN 0.107 nan 8.360 nan 0.000 0.501 74 D N 0.410 120.736 120.400 -0.125 0.000 2.934 74 D HA 0.073 4.713 4.640 0.000 0.000 0.249 74 D C -2.114 174.189 176.300 0.006 0.000 1.293 74 D CA -1.364 52.609 54.000 -0.045 0.000 0.812 74 D CB 1.058 41.843 40.800 -0.026 0.000 1.439 74 D HN -0.186 nan 8.370 nan 0.000 0.555 75 P HA -0.204 nan 4.420 nan 0.000 0.223 75 P C 0.964 178.346 177.300 0.136 0.000 1.140 75 P CA 0.997 64.125 63.100 0.047 0.000 0.783 75 P CB 0.779 32.479 31.700 0.001 0.000 0.759 76 E N 0.920 121.171 120.200 0.084 0.000 2.022 76 E HA -0.055 4.295 4.350 0.000 0.000 0.190 76 E C 2.269 178.918 176.600 0.082 0.000 0.973 76 E CA 0.915 57.358 56.400 0.072 0.000 0.816 76 E CB -0.762 28.962 29.700 0.039 0.000 0.781 76 E HN -0.019 nan 8.360 nan 0.000 0.456 77 R N -0.475 120.069 120.500 0.073 0.000 2.174 77 R HA -0.231 4.109 4.340 0.000 0.000 0.253 77 R C 2.347 178.706 176.300 0.100 0.000 1.165 77 R CA 1.636 57.779 56.100 0.071 0.000 0.984 77 R CB -0.755 29.587 30.300 0.068 0.000 0.873 77 R HN 0.310 nan 8.270 nan 0.000 0.456 78 Y N 1.734 122.036 120.300 0.004 0.000 2.034 78 Y HA -0.257 4.293 4.550 0.000 0.000 0.269 78 Y C 2.333 178.244 175.900 0.020 0.000 1.125 78 Y CA 1.593 59.699 58.100 0.010 0.000 1.097 78 Y CB -0.436 38.021 38.460 -0.005 0.000 0.978 78 Y HN -0.163 nan 8.280 nan 0.000 0.480 79 R N 0.388 120.835 120.500 -0.088 0.000 2.154 79 R HA -0.248 4.092 4.340 0.000 0.000 0.248 79 R C 2.415 178.633 176.300 -0.137 0.000 1.155 79 R CA 1.293 57.290 56.100 -0.171 0.000 0.979 79 R CB -0.788 29.514 30.300 0.005 0.000 0.869 79 R HN 0.521 nan 8.270 nan 0.000 0.452 80 A N 1.388 124.170 122.820 -0.063 0.000 1.835 80 A HA -0.156 4.164 4.320 0.000 0.000 0.215 80 A C 2.151 179.710 177.584 -0.041 0.000 1.199 80 A CA 1.168 53.182 52.037 -0.038 0.000 0.615 80 A CB -0.782 18.214 19.000 -0.007 0.000 0.838 80 A HN 0.322 nan 8.150 nan 0.000 0.444 81 L N -0.252 120.958 121.223 -0.021 0.000 2.021 81 L HA -0.241 4.099 4.340 0.000 0.000 0.215 81 L C 2.470 179.332 176.870 -0.014 0.000 1.074 81 L CA 1.830 56.694 54.840 0.040 0.000 0.760 81 L CB -0.346 41.748 42.059 0.058 0.000 0.889 81 L HN 0.501 nan 8.230 nan 0.000 0.433 82 I N -0.345 120.122 120.570 -0.172 0.000 2.058 82 I HA -0.365 3.805 4.170 0.000 0.000 0.235 82 I C 2.506 178.573 176.117 -0.084 0.000 1.053 82 I CA 1.639 62.826 61.300 -0.188 0.000 1.313 82 I CB -0.525 37.263 38.000 -0.354 0.000 1.039 82 I HN 0.327 nan 8.210 nan 0.000 0.396 83 E N 1.475 121.622 120.200 -0.088 0.000 2.132 83 E HA -0.328 4.022 4.350 0.000 0.000 0.218 83 E C 2.031 178.626 176.600 -0.008 0.000 1.058 83 E CA 2.116 58.489 56.400 -0.044 0.000 0.882 83 E CB -0.240 29.434 29.700 -0.043 0.000 0.774 83 E HN 0.246 nan 8.360 nan 0.000 0.467 84 K N -0.500 119.908 120.400 0.013 0.000 1.991 84 K HA -0.108 4.212 4.320 0.000 0.000 0.212 84 K C 2.339 179.014 176.600 0.126 0.000 1.049 84 K CA 1.704 58.025 56.287 0.058 0.000 0.932 84 K CB -0.349 32.185 32.500 0.057 0.000 0.717 84 K HN 0.191 nan 8.250 nan 0.000 0.441 85 L N -0.267 121.048 121.223 0.153 0.000 2.201 85 L HA -0.051 4.289 4.340 0.000 0.000 0.212 85 L C 0.820 177.712 176.870 0.036 0.000 1.105 85 L CA 0.808 55.707 54.840 0.098 0.000 0.775 85 L CB -0.495 41.582 42.059 0.030 0.000 0.913 85 L HN 0.648 nan 8.230 nan 0.000 0.440 86 G N 0.974 109.783 108.800 0.014 0.000 2.473 86 G HA2 -0.236 3.724 3.960 0.000 0.000 0.289 86 G HA3 -0.236 3.724 3.960 0.000 0.000 0.289 86 G C -0.143 174.751 174.900 -0.009 0.000 1.084 86 G CA 0.147 45.247 45.100 -0.001 0.000 1.215 86 G HN 0.275 nan 8.290 nan 0.000 0.527 87 I N -0.509 120.046 120.570 -0.026 0.000 4.216 87 I HA 0.655 4.825 4.170 0.000 0.000 0.234 87 I C 1.558 177.666 176.117 -0.015 0.000 1.279 87 I CA -1.347 59.941 61.300 -0.020 0.000 1.321 87 I CB 0.440 38.424 38.000 -0.026 0.000 1.449 87 I HN 0.366 nan 8.210 nan 0.000 0.506 88 R N 0.038 120.539 120.500 0.001 0.000 3.952 88 R HA -0.157 4.183 4.340 0.000 0.000 0.406 88 R C -0.238 176.074 176.300 0.020 0.000 0.241 88 R CA 1.092 57.206 56.100 0.022 0.000 1.300 88 R CB -1.969 28.341 30.300 0.017 0.000 1.045 88 R HN 1.032 nan 8.270 nan 0.000 0.542 89 G N 0.000 108.813 108.800 0.021 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.111 45.100 0.018 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925