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 1rwy_1_B DATA FIRST_RESID 1 DATA SEQUENCE SMTDLLSAED IKKAIGAFTA ADSFDHKKFF QMVGLKKKSA DDVKKVFHIL DATA SEQUENCE DKDKSGFIEE DELGSILKGF SSDARDLSAK ETKTLMAAGD KDGDGKIGVE DATA SEQUENCE EFSTLVAES 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.589 174.600 -0.018 0.000 1.055 1 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 1 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 2 M N 2.526 122.103 119.600 -0.037 0.000 2.149 2 M HA 0.009 4.489 4.480 -0.001 0.000 0.261 2 M C 1.987 178.305 176.300 0.029 0.000 1.064 2 M CA 2.967 58.244 55.300 -0.037 0.000 1.102 2 M CB -0.841 31.696 32.600 -0.105 0.000 1.369 2 M HN 0.955 nan 8.290 nan 0.000 0.408 3 T N -3.163 111.413 114.554 0.037 0.000 3.160 3 T HA -0.005 4.344 4.350 -0.001 0.000 0.257 3 T C 1.056 175.780 174.700 0.041 0.000 1.147 3 T CA 0.894 63.026 62.100 0.053 0.000 1.064 3 T CB -0.531 68.368 68.868 0.051 0.000 0.949 3 T HN 0.300 nan 8.240 nan 0.000 0.526 4 D N 0.886 121.303 120.400 0.029 0.000 2.323 4 D HA 0.180 4.819 4.640 -0.001 0.000 0.209 4 D C 1.754 178.074 176.300 0.034 0.000 0.973 4 D CA 0.413 54.428 54.000 0.026 0.000 0.874 4 D CB 0.107 40.917 40.800 0.017 0.000 0.930 4 D HN 0.408 nan 8.370 nan 0.000 0.521 5 L N -0.828 120.420 121.223 0.043 0.000 2.316 5 L HA 0.213 4.553 4.340 -0.001 0.000 0.207 5 L C 0.593 177.507 176.870 0.073 0.000 1.070 5 L CA 0.411 55.284 54.840 0.056 0.000 0.820 5 L CB 0.384 42.479 42.059 0.060 0.000 0.992 5 L HN -0.151 nan 8.230 nan 0.000 0.466 6 L N -1.053 120.225 121.223 0.091 0.000 2.370 6 L HA 0.351 4.690 4.340 -0.001 0.000 0.266 6 L C 0.019 176.943 176.870 0.091 0.000 1.002 6 L CA -0.516 54.390 54.840 0.109 0.000 0.818 6 L CB 2.164 44.333 42.059 0.183 0.000 1.325 6 L HN -0.163 nan 8.230 nan 0.000 0.418 7 S N 1.066 116.810 115.700 0.072 0.000 2.516 7 S HA 0.205 4.674 4.470 -0.001 0.000 0.282 7 S C 1.182 175.826 174.600 0.073 0.000 1.286 7 S CA 0.138 58.374 58.200 0.060 0.000 1.066 7 S CB 1.260 64.486 63.200 0.042 0.000 0.884 7 S HN 0.720 nan 8.310 nan 0.000 0.491 8 A N 5.119 127.980 122.820 0.069 0.000 2.019 8 A HA -0.055 4.264 4.320 -0.001 0.000 0.219 8 A C 2.093 179.717 177.584 0.066 0.000 1.164 8 A CA 1.263 53.346 52.037 0.077 0.000 0.644 8 A CB -0.479 18.559 19.000 0.064 0.000 0.805 8 A HN 0.886 nan 8.150 nan 0.000 0.449 9 E N 0.622 120.852 120.200 0.049 0.000 2.047 9 E HA -0.166 4.184 4.350 -0.001 0.000 0.191 9 E C 1.431 178.053 176.600 0.036 0.000 0.987 9 E CA 1.358 57.781 56.400 0.039 0.000 0.799 9 E CB -0.464 29.253 29.700 0.028 0.000 0.752 9 E HN 0.581 nan 8.360 nan 0.000 0.449 10 D N 0.743 121.163 120.400 0.032 0.000 2.117 10 D HA -0.102 4.538 4.640 -0.001 0.000 0.197 10 D C 2.179 178.490 176.300 0.018 0.000 0.987 10 D CA 0.634 54.642 54.000 0.014 0.000 0.829 10 D CB -0.320 40.483 40.800 0.005 0.000 0.961 10 D HN 0.182 nan 8.370 nan 0.000 0.460 11 I N 0.815 121.421 120.570 0.060 0.000 2.163 11 I HA -0.269 3.900 4.170 -0.001 0.000 0.243 11 I C 2.329 178.518 176.117 0.120 0.000 1.085 11 I CA 1.186 62.549 61.300 0.105 0.000 1.347 11 I CB -0.116 37.999 38.000 0.192 0.000 1.044 11 I HN -0.058 nan 8.210 nan 0.000 0.408 12 K N 0.595 121.054 120.400 0.097 0.000 2.057 12 K HA -0.241 4.079 4.320 -0.001 0.000 0.207 12 K C 2.208 178.855 176.600 0.079 0.000 1.049 12 K CA 1.436 57.777 56.287 0.091 0.000 0.931 12 K CB -0.134 32.406 32.500 0.066 0.000 0.714 12 K HN 0.191 nan 8.250 nan 0.000 0.440 13 K N 0.533 120.965 120.400 0.053 0.000 2.057 13 K HA -0.112 4.208 4.320 -0.001 0.000 0.206 13 K C 2.090 178.722 176.600 0.055 0.000 1.050 13 K CA 1.165 57.471 56.287 0.032 0.000 0.935 13 K CB -0.060 32.444 32.500 0.008 0.000 0.715 13 K HN 0.123 nan 8.250 nan 0.000 0.439 14 A N 1.363 124.229 122.820 0.078 0.000 1.877 14 A HA -0.141 4.179 4.320 -0.001 0.000 0.216 14 A C 2.072 179.920 177.584 0.440 0.000 1.186 14 A CA 1.458 53.600 52.037 0.174 0.000 0.620 14 A CB -0.610 18.332 19.000 -0.096 0.000 0.822 14 A HN 0.317 nan 8.150 nan 0.000 0.443 15 I N -0.264 120.535 120.570 0.382 0.000 2.286 15 I HA -0.206 3.964 4.170 -0.001 0.000 0.248 15 I C 2.654 178.918 176.117 0.245 0.000 1.115 15 I CA 1.173 62.700 61.300 0.378 0.000 1.392 15 I CB -0.798 37.365 38.000 0.272 0.000 1.065 15 I HN 0.421 nan 8.210 nan 0.000 0.418 16 G N 0.645 109.528 108.800 0.138 0.000 2.448 16 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.219 16 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.219 16 G C 1.768 176.651 174.900 -0.030 0.000 1.127 16 G CA 0.765 45.897 45.100 0.053 0.000 0.766 16 G HN 0.504 nan 8.290 nan 0.000 0.552 17 A N -0.304 122.447 122.820 -0.114 0.000 2.119 17 A HA 0.377 4.697 4.320 -0.001 0.000 0.217 17 A C 1.089 178.253 177.584 -0.700 0.000 1.153 17 A CA 0.453 52.216 52.037 -0.457 0.000 0.692 17 A CB -0.165 18.442 19.000 -0.655 0.000 0.799 17 A HN 0.284 nan 8.150 nan 0.000 0.458 18 F N -0.318 119.682 119.950 0.084 0.000 2.850 18 F HA 0.148 4.674 4.527 -0.001 0.000 0.329 18 F C 1.796 177.637 175.800 0.068 0.000 1.182 18 F CA 0.298 58.351 58.000 0.089 0.000 1.270 18 F CB -0.164 38.937 39.000 0.168 0.000 0.979 18 F HN 0.168 nan 8.300 nan 0.000 0.506 19 T N -2.073 112.552 114.554 0.118 0.000 2.985 19 T HA 0.229 4.579 4.350 -0.001 0.000 0.266 19 T C 1.162 175.905 174.700 0.073 0.000 1.076 19 T CA 0.554 62.706 62.100 0.087 0.000 1.135 19 T CB -0.085 68.812 68.868 0.048 0.000 0.890 19 T HN 0.164 nan 8.240 nan 0.000 0.480 20 A N 1.456 124.316 122.820 0.067 0.000 2.371 20 A HA 0.731 5.051 4.320 -0.001 0.000 0.257 20 A C 0.750 178.379 177.584 0.074 0.000 1.089 20 A CA -0.395 51.673 52.037 0.053 0.000 0.794 20 A CB -0.158 18.863 19.000 0.034 0.000 1.029 20 A HN 0.726 nan 8.150 nan 0.000 0.488 21 A N 1.829 124.680 122.820 0.052 0.000 2.540 21 A HA 0.409 4.728 4.320 -0.001 0.000 0.239 21 A C 0.420 178.042 177.584 0.063 0.000 1.061 21 A CA 0.559 52.626 52.037 0.050 0.000 0.758 21 A CB -0.286 18.733 19.000 0.032 0.000 0.991 21 A HN 1.065 nan 8.150 nan 0.000 0.502 22 D N 0.802 121.244 120.400 0.070 0.000 2.837 22 D HA -0.181 4.459 4.640 -0.001 0.000 0.230 22 D C 1.220 177.583 176.300 0.105 0.000 1.152 22 D CA 1.671 55.717 54.000 0.077 0.000 0.736 22 D CB -1.506 39.324 40.800 0.050 0.000 1.084 22 D HN 0.849 nan 8.370 nan 0.000 0.429 23 S N -1.473 114.322 115.700 0.158 0.000 2.503 23 S HA 0.044 4.514 4.470 -0.001 0.000 0.217 23 S C 0.663 175.460 174.600 0.328 0.000 0.999 23 S CA -0.529 57.805 58.200 0.224 0.000 0.914 23 S CB 0.128 63.473 63.200 0.242 0.000 0.782 23 S HN 0.232 nan 8.310 nan 0.000 0.520 24 F N 3.741 123.722 119.950 0.052 0.000 2.572 24 F HA 0.298 4.825 4.527 -0.000 0.000 0.370 24 F C 0.233 175.873 175.800 -0.266 0.000 1.103 24 F CA -0.389 57.459 58.000 -0.253 0.000 1.286 24 F CB 0.419 39.232 39.000 -0.311 0.000 1.105 24 F HN 0.176 nan 8.300 nan 0.000 0.583 25 D N 5.763 125.326 120.400 -1.394 0.000 2.476 25 D HA 0.049 4.689 4.640 -0.001 0.000 0.251 25 D C 0.874 176.344 176.300 -1.383 0.000 1.291 25 D CA -0.294 53.148 54.000 -0.931 0.000 0.939 25 D CB 0.579 41.164 40.800 -0.357 0.000 1.221 25 D HN 0.829 nan 8.370 nan 0.000 0.567 26 H N 3.451 121.894 119.070 -1.046 0.000 2.387 26 H HA -0.117 4.439 4.556 -0.001 0.000 0.299 26 H C 1.469 176.359 175.328 -0.730 0.000 1.090 26 H CA 0.791 56.212 56.048 -1.045 0.000 1.332 26 H CB 0.252 29.695 29.762 -0.532 0.000 1.386 26 H HN 0.346 nan 8.280 nan 0.000 0.516 27 K N 1.584 121.518 120.400 -0.776 0.000 2.002 27 K HA -0.159 4.161 4.320 -0.001 0.000 0.209 27 K C 2.544 179.036 176.600 -0.179 0.000 1.048 27 K CA 1.494 57.605 56.287 -0.294 0.000 0.930 27 K CB -0.007 32.316 32.500 -0.294 0.000 0.714 27 K HN 0.242 nan 8.250 nan 0.000 0.438 28 K N -0.298 119.974 120.400 -0.213 0.000 2.057 28 K HA -0.173 4.147 4.320 -0.001 0.000 0.207 28 K C 2.064 178.669 176.600 0.009 0.000 1.049 28 K CA 1.395 57.662 56.287 -0.034 0.000 0.931 28 K CB -0.256 32.311 32.500 0.113 0.000 0.714 28 K HN 0.177 nan 8.250 nan 0.000 0.440 29 F N 0.781 120.516 119.950 -0.358 0.000 2.102 29 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 29 F C 1.561 177.290 175.800 -0.118 0.000 1.105 29 F CA 1.429 59.241 58.000 -0.313 0.000 1.239 29 F CB -0.277 38.220 39.000 -0.838 0.000 0.991 29 F HN -0.039 nan 8.300 nan 0.000 0.474 30 F N 0.761 120.636 119.950 -0.125 0.000 2.171 30 F HA -0.186 4.341 4.527 -0.001 0.000 0.300 30 F C 2.691 178.382 175.800 -0.181 0.000 1.090 30 F CA 1.431 59.333 58.000 -0.163 0.000 1.293 30 F CB -1.500 37.497 39.000 -0.005 0.000 1.013 30 F HN 0.152 nan 8.300 nan 0.000 0.486 31 Q N 0.489 120.313 119.800 0.041 0.000 2.020 31 Q HA -0.204 4.135 4.340 -0.001 0.000 0.202 31 Q C 2.214 178.181 176.000 -0.055 0.000 0.982 31 Q CA 1.715 57.516 55.803 -0.002 0.000 0.838 31 Q CB -0.321 28.417 28.738 -0.001 0.000 0.899 31 Q HN 0.367 nan 8.270 nan 0.000 0.423 32 M N -0.252 119.294 119.600 -0.091 0.000 2.159 32 M HA -0.136 4.343 4.480 -0.001 0.000 0.263 32 M C 2.259 178.461 176.300 -0.163 0.000 1.063 32 M CA 0.944 56.185 55.300 -0.098 0.000 1.110 32 M CB -0.189 32.383 32.600 -0.047 0.000 1.374 32 M HN 0.074 nan 8.290 nan 0.000 0.411 33 V N -0.044 119.670 119.914 -0.334 0.000 3.141 33 V HA -0.018 4.102 4.120 -0.001 0.000 0.265 33 V C 1.320 177.351 176.094 -0.105 0.000 1.126 33 V CA 1.788 63.896 62.300 -0.321 0.000 1.141 33 V CB -0.320 31.062 31.823 -0.734 0.000 0.743 33 V HN 0.808 nan 8.190 nan 0.000 0.492 34 G N -0.835 107.926 108.800 -0.066 0.000 2.148 34 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.203 34 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.203 34 G C 0.617 175.528 174.900 0.018 0.000 0.993 34 G CA 0.344 45.440 45.100 -0.008 0.000 0.661 34 G HN 0.444 nan 8.290 nan 0.000 0.518 35 L N -0.243 120.992 121.223 0.020 0.000 2.275 35 L HA 0.080 4.420 4.340 -0.001 0.000 0.215 35 L C 2.724 179.593 176.870 -0.001 0.000 1.119 35 L CA 1.544 56.399 54.840 0.025 0.000 0.790 35 L CB -0.213 41.844 42.059 -0.004 0.000 0.919 35 L HN 0.252 nan 8.230 nan 0.000 0.443 36 K N -0.009 120.392 120.400 0.001 0.000 2.439 36 K HA -0.099 4.221 4.320 -0.001 0.000 0.197 36 K C 1.506 178.106 176.600 0.001 0.000 1.041 36 K CA 0.678 56.963 56.287 -0.003 0.000 0.970 36 K CB 0.079 32.580 32.500 0.002 0.000 0.773 36 K HN 0.310 nan 8.250 nan 0.000 0.479 37 K N 0.419 120.824 120.400 0.008 0.000 2.393 37 K HA 0.061 4.380 4.320 -0.001 0.000 0.193 37 K C 0.038 176.648 176.600 0.016 0.000 1.026 37 K CA 0.263 56.556 56.287 0.011 0.000 1.064 37 K CB 0.390 32.898 32.500 0.013 0.000 0.833 37 K HN -0.131 nan 8.250 nan 0.000 0.521 38 K N 1.799 122.210 120.400 0.019 0.000 2.143 38 K HA 0.134 4.454 4.320 -0.001 0.000 0.272 38 K C 0.278 176.889 176.600 0.018 0.000 1.001 38 K CA -0.234 56.069 56.287 0.027 0.000 0.915 38 K CB 1.511 34.037 32.500 0.043 0.000 1.047 38 K HN 0.075 nan 8.250 nan 0.000 0.458 39 S N 0.666 116.378 115.700 0.020 0.000 2.580 39 S HA 0.091 4.561 4.470 -0.001 0.000 0.266 39 S C 1.422 176.032 174.600 0.017 0.000 1.354 39 S CA 0.119 58.329 58.200 0.016 0.000 1.008 39 S CB 0.736 63.947 63.200 0.017 0.000 0.898 39 S HN 0.561 nan 8.310 nan 0.000 0.555 40 A N 1.158 123.984 122.820 0.010 0.000 1.908 40 A HA -0.116 4.204 4.320 -0.001 0.000 0.218 40 A C 1.824 179.422 177.584 0.024 0.000 1.181 40 A CA 1.847 53.889 52.037 0.008 0.000 0.627 40 A CB -1.123 17.877 19.000 -0.001 0.000 0.818 40 A HN 0.884 nan 8.150 nan 0.000 0.445 41 D N 0.010 120.427 120.400 0.027 0.000 2.144 41 D HA -0.096 4.544 4.640 -0.001 0.000 0.200 41 D C 1.273 177.608 176.300 0.058 0.000 0.978 41 D CA 1.244 55.268 54.000 0.040 0.000 0.833 41 D CB -0.341 40.478 40.800 0.031 0.000 0.961 41 D HN 0.373 nan 8.370 nan 0.000 0.470 42 D N -0.180 120.252 120.400 0.053 0.000 2.178 42 D HA -0.073 4.566 4.640 -0.001 0.000 0.202 42 D C 2.242 178.597 176.300 0.091 0.000 0.974 42 D CA 0.230 54.269 54.000 0.065 0.000 0.841 42 D CB -0.056 40.776 40.800 0.053 0.000 0.953 42 D HN 0.055 nan 8.370 nan 0.000 0.478 43 V N 1.195 121.162 119.914 0.089 0.000 2.332 43 V HA -0.258 3.862 4.120 -0.001 0.000 0.248 43 V C 2.262 178.475 176.094 0.197 0.000 1.055 43 V CA 1.584 63.968 62.300 0.140 0.000 1.038 43 V CB -0.355 31.509 31.823 0.070 0.000 0.651 43 V HN 0.201 nan 8.190 nan 0.000 0.450 44 K N -0.004 120.472 120.400 0.127 0.000 2.097 44 K HA -0.177 4.143 4.320 -0.001 0.000 0.206 44 K C 2.215 178.912 176.600 0.162 0.000 1.049 44 K CA 1.306 57.656 56.287 0.105 0.000 0.933 44 K CB -0.223 32.334 32.500 0.094 0.000 0.717 44 K HN 0.439 nan 8.250 nan 0.000 0.442 45 K N 0.612 121.111 120.400 0.164 0.000 2.097 45 K HA -0.116 4.203 4.320 -0.001 0.000 0.206 45 K C 2.066 178.712 176.600 0.076 0.000 1.049 45 K CA 1.210 57.589 56.287 0.154 0.000 0.933 45 K CB -0.143 32.414 32.500 0.095 0.000 0.717 45 K HN -0.061 nan 8.250 nan 0.000 0.442 46 V N 1.235 121.188 119.914 0.066 0.000 2.295 46 V HA -0.257 3.863 4.120 -0.001 0.000 0.246 46 V C 1.969 177.951 176.094 -0.186 0.000 1.049 46 V CA 1.788 64.085 62.300 -0.003 0.000 1.024 46 V CB -0.535 31.389 31.823 0.169 0.000 0.648 46 V HN 0.242 nan 8.190 nan 0.000 0.447 47 F N 0.786 120.475 119.950 -0.436 0.000 2.091 47 F HA -0.268 4.259 4.527 -0.000 0.000 0.299 47 F C 2.578 178.057 175.800 -0.535 0.000 1.103 47 F CA 2.234 59.742 58.000 -0.820 0.000 1.228 47 F CB -0.510 38.009 39.000 -0.800 0.000 0.984 47 F HN 0.268 nan 8.300 nan 0.000 0.477 48 H N 0.229 119.182 119.070 -0.196 0.000 2.423 48 H HA -0.070 4.486 4.556 -0.001 0.000 0.297 48 H C 2.482 177.624 175.328 -0.310 0.000 1.075 48 H CA 1.847 57.736 56.048 -0.265 0.000 1.342 48 H CB -0.487 29.241 29.762 -0.057 0.000 1.395 48 H HN 0.379 nan 8.280 nan 0.000 0.530 49 I N 0.643 121.109 120.570 -0.173 0.000 2.226 49 I HA -0.250 3.920 4.170 -0.001 0.000 0.245 49 I C 2.254 178.206 176.117 -0.276 0.000 1.100 49 I CA 0.905 62.089 61.300 -0.194 0.000 1.374 49 I CB -0.192 37.696 38.000 -0.186 0.000 1.057 49 I HN 0.122 nan 8.210 nan 0.000 0.413 50 L N 0.030 121.015 121.223 -0.396 0.000 2.291 50 L HA -0.121 4.219 4.340 -0.001 0.000 0.214 50 L C 0.847 177.479 176.870 -0.397 0.000 1.120 50 L CA 0.478 55.087 54.840 -0.385 0.000 0.799 50 L CB -0.543 41.262 42.059 -0.424 0.000 0.925 50 L HN 0.208 nan 8.230 nan 0.000 0.446 51 D N 0.858 120.941 120.400 -0.528 0.000 2.508 51 D HA 0.013 4.653 4.640 -0.001 0.000 0.224 51 D C 1.091 177.261 176.300 -0.217 0.000 1.171 51 D CA 0.192 53.940 54.000 -0.420 0.000 1.006 51 D CB 0.568 41.039 40.800 -0.549 0.000 1.073 51 D HN 0.064 nan 8.370 nan 0.000 0.513 52 K N 1.277 121.582 120.400 -0.160 0.000 2.097 52 K HA -0.141 4.178 4.320 -0.001 0.000 0.206 52 K C 1.024 177.579 176.600 -0.075 0.000 1.049 52 K CA 1.444 57.666 56.287 -0.108 0.000 0.933 52 K CB 0.151 32.600 32.500 -0.086 0.000 0.717 52 K HN 0.432 nan 8.250 nan 0.000 0.442 53 D N -0.030 120.335 120.400 -0.058 0.000 2.340 53 D HA -0.034 4.606 4.640 -0.001 0.000 0.217 53 D C -0.231 176.056 176.300 -0.023 0.000 1.081 53 D CA 0.058 54.039 54.000 -0.031 0.000 0.842 53 D CB 0.238 41.030 40.800 -0.013 0.000 0.934 53 D HN -0.156 nan 8.370 nan 0.000 0.511 54 K N 0.315 120.692 120.400 -0.038 0.000 3.096 54 K HA -0.175 4.145 4.320 -0.001 0.000 0.266 54 K C 1.058 177.663 176.600 0.010 0.000 1.043 54 K CA 0.907 57.181 56.287 -0.022 0.000 0.758 54 K CB -2.763 29.719 32.500 -0.030 0.000 1.260 54 K HN 0.490 nan 8.250 nan 0.000 0.481 55 S N -1.430 114.291 115.700 0.037 0.000 2.489 55 S HA 0.120 4.589 4.470 -0.001 0.000 0.228 55 S C 1.546 176.211 174.600 0.109 0.000 0.995 55 S CA 1.147 59.412 58.200 0.108 0.000 0.934 55 S CB 0.367 63.671 63.200 0.172 0.000 0.771 55 S HN 1.012 nan 8.310 nan 0.000 0.522 56 G N -0.132 108.664 108.800 -0.006 0.000 2.194 56 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.236 56 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.236 56 G C -0.121 174.472 174.900 -0.512 0.000 0.987 56 G CA 0.058 45.011 45.100 -0.244 0.000 0.635 56 G HN 0.534 nan 8.290 nan 0.000 0.520 57 F N -0.145 119.905 119.950 0.167 0.000 2.613 57 F HA 0.666 5.193 4.527 -0.000 0.000 0.310 57 F C 0.327 176.140 175.800 0.021 0.000 1.085 57 F CA -1.262 56.855 58.000 0.195 0.000 0.945 57 F CB 1.438 40.510 39.000 0.119 0.000 1.298 57 F HN -0.069 nan 8.300 nan 0.000 0.455 58 I N 2.373 123.063 120.570 0.199 0.000 2.308 58 I HA 0.214 4.384 4.170 -0.001 0.000 0.293 58 I C -0.228 175.959 176.117 0.116 0.000 1.078 58 I CA -0.239 61.086 61.300 0.041 0.000 1.292 58 I CB 0.305 38.290 38.000 -0.024 0.000 1.423 58 I HN 0.546 nan 8.210 nan 0.000 0.493 59 E N 3.717 123.962 120.200 0.074 0.000 2.369 59 E HA 0.042 4.392 4.350 -0.001 0.000 0.255 59 E C 0.951 177.566 176.600 0.025 0.000 1.172 59 E CA -0.267 56.163 56.400 0.049 0.000 0.932 59 E CB 0.704 30.422 29.700 0.030 0.000 1.040 59 E HN 0.461 nan 8.360 nan 0.000 0.454 60 E N 0.990 121.199 120.200 0.014 0.000 2.130 60 E HA -0.242 4.108 4.350 -0.001 0.000 0.196 60 E C 0.961 177.558 176.600 -0.006 0.000 0.998 60 E CA 1.898 58.301 56.400 0.006 0.000 0.806 60 E CB -0.033 29.668 29.700 0.001 0.000 0.738 60 E HN 0.593 nan 8.360 nan 0.000 0.459 61 D N -0.667 119.728 120.400 -0.008 0.000 2.363 61 D HA -0.109 4.530 4.640 -0.001 0.000 0.220 61 D C 1.069 177.356 176.300 -0.023 0.000 0.994 61 D CA 0.653 54.644 54.000 -0.015 0.000 0.890 61 D CB -0.125 40.667 40.800 -0.013 0.000 0.906 61 D HN 0.387 nan 8.370 nan 0.000 0.530 62 E N -0.778 119.407 120.200 -0.024 0.000 2.340 62 E HA 0.095 4.445 4.350 -0.001 0.000 0.198 62 E C 1.633 178.207 176.600 -0.044 0.000 0.961 62 E CA -0.221 56.154 56.400 -0.041 0.000 0.905 62 E CB 0.173 29.841 29.700 -0.053 0.000 0.884 62 E HN 0.085 nan 8.360 nan 0.000 0.491 63 L N 0.815 122.021 121.223 -0.028 0.000 2.141 63 L HA 0.046 4.386 4.340 -0.001 0.000 0.209 63 L C 2.064 178.893 176.870 -0.068 0.000 1.094 63 L CA 1.663 56.488 54.840 -0.025 0.000 0.763 63 L CB -0.529 41.535 42.059 0.008 0.000 0.908 63 L HN 0.110 nan 8.230 nan 0.000 0.437 64 G N -1.825 106.933 108.800 -0.070 0.000 2.470 64 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.220 64 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.220 64 G C 1.406 176.240 174.900 -0.109 0.000 1.121 64 G CA 0.831 45.872 45.100 -0.098 0.000 0.766 64 G HN 0.458 nan 8.290 nan 0.000 0.553 65 S N -0.219 115.432 115.700 -0.082 0.000 2.605 65 S HA 0.181 4.650 4.470 -0.001 0.000 0.217 65 S C 1.820 176.387 174.600 -0.055 0.000 0.958 65 S CA -0.450 57.711 58.200 -0.066 0.000 0.919 65 S CB 0.129 63.299 63.200 -0.051 0.000 0.780 65 S HN 0.465 nan 8.310 nan 0.000 0.507 66 I N 1.473 121.999 120.570 -0.074 0.000 2.208 66 I HA -0.223 3.946 4.170 -0.001 0.000 0.245 66 I C 1.653 177.850 176.117 0.133 0.000 1.097 66 I CA 1.458 62.770 61.300 0.020 0.000 1.363 66 I CB 0.004 38.007 38.000 0.004 0.000 1.051 66 I HN 0.304 nan 8.210 nan 0.000 0.413 67 L N 0.411 121.610 121.223 -0.040 0.000 2.083 67 L HA -0.213 4.127 4.340 -0.001 0.000 0.209 67 L C 2.438 179.434 176.870 0.209 0.000 1.083 67 L CA 1.311 56.187 54.840 0.059 0.000 0.752 67 L CB -0.693 41.292 42.059 -0.123 0.000 0.899 67 L HN 0.174 nan 8.230 nan 0.000 0.433 68 K N 0.182 120.636 120.400 0.090 0.000 2.362 68 K HA -0.074 4.246 4.320 -0.001 0.000 0.200 68 K C 2.046 178.682 176.600 0.060 0.000 1.046 68 K CA 0.940 57.270 56.287 0.072 0.000 0.952 68 K CB -0.260 32.251 32.500 0.018 0.000 0.753 68 K HN 0.393 nan 8.250 nan 0.000 0.466 69 G N 0.034 108.856 108.800 0.037 0.000 2.484 69 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.218 69 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.218 69 G C 1.089 175.862 174.900 -0.211 0.000 1.130 69 G CA 0.330 45.353 45.100 -0.127 0.000 0.784 69 G HN 0.157 nan 8.290 nan 0.000 0.543 70 F N 0.093 120.118 119.950 0.123 0.000 2.374 70 F HA 0.358 4.884 4.527 -0.001 0.000 0.291 70 F C 1.299 177.174 175.800 0.125 0.000 1.084 70 F CA 0.584 58.684 58.000 0.165 0.000 1.413 70 F CB 0.516 39.700 39.000 0.307 0.000 1.099 70 F HN 0.057 nan 8.300 nan 0.000 0.534 71 S N -0.760 115.106 115.700 0.276 0.000 2.649 71 S HA 0.242 4.712 4.470 -0.001 0.000 0.274 71 S C 0.638 175.307 174.600 0.115 0.000 1.176 71 S CA -0.314 57.990 58.200 0.174 0.000 0.988 71 S CB 0.993 64.302 63.200 0.181 0.000 1.071 71 S HN 0.157 nan 8.310 nan 0.000 0.478 72 S N 2.631 118.375 115.700 0.074 0.000 2.474 72 S HA -0.103 4.367 4.470 -0.001 0.000 0.235 72 S C 0.963 175.589 174.600 0.044 0.000 0.997 72 S CA 1.314 59.542 58.200 0.047 0.000 0.949 72 S CB -0.468 62.749 63.200 0.028 0.000 0.766 72 S HN 0.830 nan 8.310 nan 0.000 0.517 73 D N 1.808 122.240 120.400 0.053 0.000 2.339 73 D HA 0.377 5.017 4.640 -0.001 0.000 0.217 73 D C 0.753 177.084 176.300 0.050 0.000 1.050 73 D CA 0.261 54.288 54.000 0.045 0.000 0.856 73 D CB -0.456 40.371 40.800 0.044 0.000 0.922 73 D HN 0.533 nan 8.370 nan 0.000 0.518 74 A N 1.206 124.066 122.820 0.067 0.000 2.429 74 A HA 0.329 4.649 4.320 -0.001 0.000 0.242 74 A C 0.875 178.478 177.584 0.032 0.000 1.088 74 A CA -0.524 51.551 52.037 0.065 0.000 0.784 74 A CB 0.164 19.218 19.000 0.091 0.000 1.038 74 A HN 0.378 nan 8.150 nan 0.000 0.501 75 R N 0.760 121.273 120.500 0.021 0.000 2.707 75 R HA 0.301 4.641 4.340 -0.001 0.000 0.270 75 R C -1.245 175.033 176.300 -0.036 0.000 1.083 75 R CA -0.555 55.544 56.100 -0.002 0.000 1.182 75 R CB 0.198 30.501 30.300 0.005 0.000 1.084 75 R HN 0.561 nan 8.270 nan 0.000 0.528 76 D N 0.924 121.300 120.400 -0.040 0.000 2.339 76 D HA 0.181 4.821 4.640 -0.001 0.000 0.245 76 D C 0.270 176.514 176.300 -0.093 0.000 1.115 76 D CA -0.299 53.660 54.000 -0.067 0.000 0.917 76 D CB 0.718 41.489 40.800 -0.048 0.000 1.192 76 D HN 0.331 nan 8.370 nan 0.000 0.428 77 L N 0.834 121.972 121.223 -0.141 0.000 2.464 77 L HA 0.145 4.484 4.340 -0.001 0.000 0.264 77 L C 1.268 178.090 176.870 -0.079 0.000 1.199 77 L CA -0.389 54.361 54.840 -0.151 0.000 0.818 77 L CB 0.444 42.363 42.059 -0.234 0.000 1.102 77 L HN 0.425 nan 8.230 nan 0.000 0.473 78 S N 0.753 116.422 115.700 -0.052 0.000 2.624 78 S HA 0.319 4.788 4.470 -0.001 0.000 0.263 78 S C 0.983 175.568 174.600 -0.026 0.000 1.287 78 S CA -0.174 58.010 58.200 -0.026 0.000 0.990 78 S CB 1.433 64.630 63.200 -0.005 0.000 0.950 78 S HN 0.680 nan 8.310 nan 0.000 0.561 79 A N 1.028 123.839 122.820 -0.014 0.000 1.902 79 A HA -0.090 4.230 4.320 -0.001 0.000 0.217 79 A C 2.168 179.752 177.584 -0.000 0.000 1.181 79 A CA 1.801 53.832 52.037 -0.009 0.000 0.623 79 A CB -1.001 17.996 19.000 -0.005 0.000 0.818 79 A HN 0.966 nan 8.150 nan 0.000 0.443 80 K N -0.054 120.350 120.400 0.007 0.000 2.032 80 K HA -0.222 4.098 4.320 -0.001 0.000 0.209 80 K C 1.877 178.493 176.600 0.027 0.000 1.048 80 K CA 1.874 58.172 56.287 0.018 0.000 0.927 80 K CB -0.230 32.284 32.500 0.022 0.000 0.712 80 K HN 0.620 nan 8.250 nan 0.000 0.441 81 E N -0.407 119.806 120.200 0.022 0.000 2.077 81 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 81 E C 1.982 178.592 176.600 0.017 0.000 0.989 81 E CA 1.753 58.176 56.400 0.038 0.000 0.800 81 E CB -0.027 29.679 29.700 0.010 0.000 0.746 81 E HN 0.379 nan 8.360 nan 0.000 0.452 82 T N 1.215 115.756 114.554 -0.022 0.000 2.708 82 T HA -0.134 4.216 4.350 -0.001 0.000 0.266 82 T C 1.706 176.413 174.700 0.011 0.000 1.037 82 T CA 1.114 63.199 62.100 -0.025 0.000 1.146 82 T CB -0.085 68.761 68.868 -0.036 0.000 0.865 82 T HN 0.086 nan 8.240 nan 0.000 0.435 83 K N 0.532 120.941 120.400 0.016 0.000 2.097 83 K HA -0.054 4.266 4.320 -0.001 0.000 0.205 83 K C 2.563 179.187 176.600 0.039 0.000 1.050 83 K CA 1.357 57.658 56.287 0.024 0.000 0.938 83 K CB -0.285 32.227 32.500 0.019 0.000 0.718 83 K HN 0.263 nan 8.250 nan 0.000 0.442 84 T N 1.914 116.499 114.554 0.052 0.000 2.777 84 T HA -0.121 4.229 4.350 -0.001 0.000 0.266 84 T C 1.711 176.466 174.700 0.093 0.000 1.040 84 T CA 0.901 63.045 62.100 0.073 0.000 1.141 84 T CB -0.153 68.766 68.868 0.086 0.000 0.868 84 T HN 0.073 nan 8.240 nan 0.000 0.444 85 L N 0.801 122.087 121.223 0.105 0.000 2.056 85 L HA 0.113 4.453 4.340 -0.001 0.000 0.207 85 L C 2.338 179.244 176.870 0.060 0.000 1.078 85 L CA 1.718 56.622 54.840 0.108 0.000 0.749 85 L CB -0.773 41.370 42.059 0.139 0.000 0.901 85 L HN 0.152 nan 8.230 nan 0.000 0.433 86 M N -0.143 119.492 119.600 0.058 0.000 2.108 86 M HA -0.123 4.357 4.480 -0.001 0.000 0.261 86 M C 2.192 178.519 176.300 0.045 0.000 1.066 86 M CA 2.102 57.435 55.300 0.056 0.000 1.107 86 M CB -0.760 31.866 32.600 0.044 0.000 1.356 86 M HN 0.307 nan 8.290 nan 0.000 0.406 87 A N -0.381 122.463 122.820 0.040 0.000 1.902 87 A HA 0.018 4.338 4.320 -0.001 0.000 0.217 87 A C 2.366 179.968 177.584 0.030 0.000 1.181 87 A CA 2.136 54.194 52.037 0.035 0.000 0.623 87 A CB -1.434 17.588 19.000 0.037 0.000 0.818 87 A HN 0.652 nan 8.150 nan 0.000 0.443 88 A N -0.839 121.993 122.820 0.020 0.000 1.930 88 A HA 0.178 4.497 4.320 -0.001 0.000 0.217 88 A C 2.312 179.871 177.584 -0.041 0.000 1.175 88 A CA 1.840 53.868 52.037 -0.014 0.000 0.627 88 A CB -1.064 17.892 19.000 -0.073 0.000 0.815 88 A HN 0.714 nan 8.150 nan 0.000 0.443 89 G N -0.970 107.817 108.800 -0.021 0.000 2.539 89 G HA2 0.022 3.981 3.960 -0.001 0.000 0.215 89 G HA3 0.022 3.981 3.960 -0.001 0.000 0.215 89 G C 0.418 175.356 174.900 0.063 0.000 1.141 89 G CA 0.787 45.904 45.100 0.028 0.000 0.806 89 G HN 0.462 nan 8.290 nan 0.000 0.533 90 D N 0.545 120.981 120.400 0.059 0.000 2.558 90 D HA 0.180 4.820 4.640 -0.001 0.000 0.221 90 D C 1.615 177.941 176.300 0.044 0.000 1.143 90 D CA -0.308 53.730 54.000 0.064 0.000 1.010 90 D CB 0.339 41.172 40.800 0.055 0.000 1.068 90 D HN -0.094 nan 8.370 nan 0.000 0.511 91 K N 1.581 122.007 120.400 0.043 0.000 2.097 91 K HA -0.126 4.194 4.320 -0.001 0.000 0.206 91 K C 1.165 177.781 176.600 0.027 0.000 1.049 91 K CA 1.079 57.384 56.287 0.030 0.000 0.933 91 K CB -0.131 32.383 32.500 0.024 0.000 0.717 91 K HN 0.544 nan 8.250 nan 0.000 0.442 92 D N -1.112 119.307 120.400 0.032 0.000 2.350 92 D HA 0.040 4.680 4.640 -0.001 0.000 0.213 92 D C 1.086 177.395 176.300 0.016 0.000 1.031 92 D CA 0.800 54.815 54.000 0.024 0.000 0.861 92 D CB 0.052 40.869 40.800 0.029 0.000 0.926 92 D HN 0.228 nan 8.370 nan 0.000 0.520 93 G N 1.799 110.609 108.800 0.017 0.000 2.159 93 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.256 93 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.256 93 G C 0.583 175.481 174.900 -0.004 0.000 0.977 93 G CA 0.530 45.635 45.100 0.008 0.000 0.652 93 G HN 0.548 nan 8.290 nan 0.000 0.531 94 D N 0.133 120.526 120.400 -0.012 0.000 2.349 94 D HA 0.346 4.986 4.640 -0.001 0.000 0.224 94 D C 1.804 178.071 176.300 -0.055 0.000 1.029 94 D CA 0.751 54.725 54.000 -0.044 0.000 0.879 94 D CB -0.641 40.115 40.800 -0.074 0.000 0.906 94 D HN 1.624 nan 8.370 nan 0.000 0.528 95 G N 0.533 109.318 108.800 -0.025 0.000 2.157 95 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.248 95 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.248 95 G C 0.097 174.991 174.900 -0.011 0.000 0.979 95 G CA 0.404 45.493 45.100 -0.019 0.000 0.650 95 G HN 0.776 nan 8.290 nan 0.000 0.529 96 K N -0.886 119.513 120.400 -0.002 0.000 2.533 96 K HA 0.798 5.117 4.320 -0.001 0.000 0.272 96 K C -0.972 175.724 176.600 0.160 0.000 0.985 96 K CA -1.380 54.941 56.287 0.056 0.000 0.876 96 K CB 1.720 34.209 32.500 -0.019 0.000 1.452 96 K HN 0.130 nan 8.250 nan 0.000 0.439 97 I N 1.721 122.452 120.570 0.268 0.000 2.330 97 I HA 0.313 4.482 4.170 -0.001 0.000 0.289 97 I C 0.422 176.822 176.117 0.471 0.000 1.001 97 I CA -0.625 60.871 61.300 0.327 0.000 1.193 97 I CB 1.666 39.864 38.000 0.329 0.000 1.345 97 I HN 0.848 nan 8.210 nan 0.000 0.461 98 G N 3.634 112.637 108.800 0.339 0.000 2.547 98 G HA2 0.322 4.282 3.960 -0.001 0.000 0.291 98 G HA3 0.322 4.282 3.960 -0.001 0.000 0.291 98 G C 0.796 175.425 174.900 -0.452 0.000 1.211 98 G CA -0.469 44.682 45.100 0.084 0.000 0.950 98 G HN 0.432 nan 8.290 nan 0.000 0.504 99 V N -0.103 119.251 119.914 -0.932 0.000 2.343 99 V HA -0.123 3.997 4.120 -0.001 0.000 0.247 99 V C 2.646 178.403 176.094 -0.561 0.000 1.051 99 V CA 2.804 64.272 62.300 -1.388 0.000 1.036 99 V CB -0.479 30.721 31.823 -1.039 0.000 0.654 99 V HN 0.785 nan 8.190 nan 0.000 0.451 100 E N 0.043 120.064 120.200 -0.299 0.000 2.106 100 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 100 E C 2.119 178.663 176.600 -0.094 0.000 0.984 100 E CA 1.450 57.760 56.400 -0.150 0.000 0.806 100 E CB -0.227 29.419 29.700 -0.090 0.000 0.750 100 E HN 0.719 nan 8.360 nan 0.000 0.458 101 E N -0.111 120.051 120.200 -0.063 0.000 2.077 101 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 101 E C 1.737 178.353 176.600 0.027 0.000 0.989 101 E CA 0.872 57.275 56.400 0.004 0.000 0.800 101 E CB -0.204 29.534 29.700 0.062 0.000 0.746 101 E HN 0.223 nan 8.360 nan 0.000 0.452 102 F N 1.549 121.420 119.950 -0.131 0.000 2.102 102 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 102 F C 2.391 178.117 175.800 -0.123 0.000 1.105 102 F CA 1.427 59.381 58.000 -0.078 0.000 1.239 102 F CB -0.172 38.825 39.000 -0.005 0.000 0.991 102 F HN -0.144 nan 8.300 nan 0.000 0.474 103 S N -0.421 115.234 115.700 -0.075 0.000 2.370 103 S HA -0.211 4.258 4.470 -0.001 0.000 0.226 103 S C 1.966 176.465 174.600 -0.168 0.000 1.033 103 S CA 1.857 59.971 58.200 -0.142 0.000 1.011 103 S CB -0.752 62.402 63.200 -0.077 0.000 0.852 103 S HN 0.484 nan 8.310 nan 0.000 0.457 104 T N 2.544 117.029 114.554 -0.115 0.000 2.708 104 T HA -0.057 4.292 4.350 -0.001 0.000 0.266 104 T C 1.787 176.429 174.700 -0.096 0.000 1.037 104 T CA 1.199 63.251 62.100 -0.081 0.000 1.146 104 T CB -0.474 68.367 68.868 -0.045 0.000 0.865 104 T HN 0.186 nan 8.240 nan 0.000 0.435 105 L N 1.265 122.409 121.223 -0.131 0.000 2.012 105 L HA -0.053 4.286 4.340 -0.001 0.000 0.210 105 L C 2.455 179.252 176.870 -0.122 0.000 1.073 105 L CA 1.492 56.270 54.840 -0.104 0.000 0.748 105 L CB -0.691 41.305 42.059 -0.105 0.000 0.891 105 L HN 0.071 nan 8.230 nan 0.000 0.431 106 V N 0.058 119.724 119.914 -0.415 0.000 2.392 106 V HA -0.292 3.827 4.120 -0.001 0.000 0.249 106 V C 2.677 178.673 176.094 -0.163 0.000 1.059 106 V CA 1.609 63.632 62.300 -0.463 0.000 1.051 106 V CB -1.283 30.083 31.823 -0.761 0.000 0.658 106 V HN 0.613 nan 8.190 nan 0.000 0.455 107 A N -0.672 122.069 122.820 -0.131 0.000 2.172 107 A HA -0.149 4.171 4.320 -0.001 0.000 0.216 107 A C 1.992 179.569 177.584 -0.013 0.000 1.154 107 A CA 1.148 53.149 52.037 -0.061 0.000 0.701 107 A CB -0.419 18.546 19.000 -0.059 0.000 0.789 107 A HN 0.660 nan 8.150 nan 0.000 0.465 108 E N 0.191 120.401 120.200 0.017 0.000 2.481 108 E HA 0.051 4.400 4.350 -0.001 0.000 0.195 108 E C 0.466 177.109 176.600 0.071 0.000 1.047 108 E CA -0.120 56.313 56.400 0.054 0.000 0.867 108 E CB 0.117 29.874 29.700 0.095 0.000 0.858 108 E HN 0.479 nan 8.360 nan 0.000 0.513 109 S N 0.000 115.750 115.700 0.084 0.000 2.498 109 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 109 S CA 0.000 58.248 58.200 0.079 0.000 1.107 109 S CB 0.000 63.277 63.200 0.129 0.000 0.593 109 S HN 0.000 nan 8.310 nan 0.000 0.517