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 3jrz_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQFTLYKNKD KSSAKTYPYF VDVQSDLLDN LNTRLVIPLT PIELLDXXXX DATA SEQUENCE XHLCPTIHID EGDFIMLTQQ MTSVPVKILS EPVNELSTFR NEIIAAIDFL DATA SEQUENCE ITGI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.604 174.600 0.007 0.000 1.055 2 S CA 0.000 58.223 58.200 0.039 0.000 1.107 2 S CB 0.000 63.221 63.200 0.035 0.000 0.593 3 Q N 0.544 120.285 119.800 -0.099 0.000 2.310 3 Q HA 0.118 4.475 4.340 0.028 0.000 0.315 3 Q C -0.545 175.293 176.000 -0.270 0.000 1.081 3 Q CA 1.096 56.704 55.803 -0.326 0.000 0.981 3 Q CB -0.111 28.297 28.738 -0.550 0.000 1.184 3 Q HN 0.688 nan 8.270 nan 0.000 0.389 4 F N -0.282 119.696 119.950 0.046 0.000 2.544 4 F HA -0.251 4.282 4.527 0.011 0.000 0.389 4 F C 0.498 176.294 175.800 -0.007 0.000 0.588 4 F CA 0.961 58.978 58.000 0.028 0.000 1.461 4 F CB -2.318 36.691 39.000 0.014 0.000 1.995 4 F HN 0.471 nan 8.300 nan 0.000 0.282 5 T N 2.568 117.170 114.554 0.080 0.000 2.930 5 T HA 0.397 4.764 4.350 0.028 0.000 0.306 5 T C 0.109 174.676 174.700 -0.222 0.000 1.045 5 T CA -0.137 61.891 62.100 -0.121 0.000 1.134 5 T CB 1.210 69.947 68.868 -0.219 0.000 0.961 5 T HN 0.179 nan 8.240 nan 0.000 0.545 6 L N 4.378 125.407 121.223 -0.324 0.000 2.272 6 L HA 0.482 4.839 4.340 0.028 0.000 0.289 6 L C -1.376 175.274 176.870 -0.367 0.000 1.032 6 L CA -0.457 54.249 54.840 -0.224 0.000 0.810 6 L CB 0.231 42.187 42.059 -0.172 0.000 1.205 6 L HN 0.551 nan 8.230 nan 0.000 0.422 7 Y N 3.400 123.774 120.300 0.124 0.000 2.420 7 Y HA 0.433 4.997 4.550 0.024 0.000 0.334 7 Y C 0.137 176.103 175.900 0.109 0.000 1.094 7 Y CA -0.660 57.508 58.100 0.114 0.000 1.126 7 Y CB 1.348 39.880 38.460 0.120 0.000 1.217 7 Y HN 0.445 nan 8.280 nan 0.000 0.462 8 K N 2.547 123.079 120.400 0.220 0.000 2.258 8 K HA 0.128 4.465 4.320 0.028 0.000 0.284 8 K C -0.399 176.091 176.600 -0.183 0.000 1.051 8 K CA -0.497 55.799 56.287 0.014 0.000 0.923 8 K CB 0.383 32.911 32.500 0.046 0.000 1.046 8 K HN 0.656 nan 8.250 nan 0.000 0.474 9 N N 3.741 122.155 118.700 -0.478 0.000 2.442 9 N HA 0.012 4.769 4.740 0.028 0.000 0.265 9 N C -0.474 174.862 175.510 -0.290 0.000 1.138 9 N CA 0.391 53.080 53.050 -0.602 0.000 0.956 9 N CB 0.912 38.810 38.487 -0.981 0.000 1.067 9 N HN 0.529 nan 8.380 nan 0.000 0.474 10 K N 1.389 121.700 120.400 -0.147 0.000 2.373 10 K HA 0.083 4.420 4.320 0.028 0.000 0.202 10 K C -0.588 175.992 176.600 -0.035 0.000 1.025 10 K CA -0.286 55.955 56.287 -0.077 0.000 1.115 10 K CB 0.288 32.765 32.500 -0.038 0.000 0.858 10 K HN 0.578 nan 8.250 nan 0.000 0.525 11 D N 1.456 121.849 120.400 -0.011 0.000 2.401 11 D HA -0.021 4.636 4.640 0.028 0.000 0.254 11 D C 0.682 176.990 176.300 0.013 0.000 1.192 11 D CA 0.487 54.509 54.000 0.036 0.000 0.885 11 D CB 0.883 41.750 40.800 0.111 0.000 1.147 11 D HN -0.069 nan 8.370 nan 0.000 0.478 12 K N 1.566 121.973 120.400 0.011 0.000 2.097 12 K HA -0.125 4.212 4.320 0.028 0.000 0.206 12 K C 1.957 178.560 176.600 0.004 0.000 1.049 12 K CA 1.364 57.651 56.287 0.000 0.000 0.933 12 K CB -0.024 32.477 32.500 0.002 0.000 0.717 12 K HN 0.529 nan 8.250 nan 0.000 0.442 13 S N 0.369 116.082 115.700 0.022 0.000 2.428 13 S HA -0.080 4.407 4.470 0.028 0.000 0.230 13 S C 1.947 176.563 174.600 0.025 0.000 1.014 13 S CA 1.205 59.420 58.200 0.024 0.000 0.957 13 S CB -0.022 63.199 63.200 0.036 0.000 0.784 13 S HN 0.275 nan 8.310 nan 0.000 0.499 14 S N 0.573 116.305 115.700 0.053 0.000 2.526 14 S HA 0.576 5.063 4.470 0.028 0.000 0.220 14 S C 1.797 176.410 174.600 0.023 0.000 1.017 14 S CA 0.138 58.388 58.200 0.084 0.000 0.930 14 S CB -0.061 63.298 63.200 0.265 0.000 0.856 14 S HN 0.571 nan 8.310 nan 0.000 0.497 15 A N 3.361 126.165 122.820 -0.027 0.000 1.933 15 A HA -0.109 4.228 4.320 0.028 0.000 0.218 15 A C 2.159 179.678 177.584 -0.109 0.000 1.175 15 A CA 1.741 53.717 52.037 -0.100 0.000 0.628 15 A CB -0.704 18.222 19.000 -0.122 0.000 0.814 15 A HN 0.737 nan 8.150 nan 0.000 0.444 16 K N -1.086 119.261 120.400 -0.089 0.000 2.288 16 K HA -0.050 4.287 4.320 0.028 0.000 0.201 16 K C 1.363 177.894 176.600 -0.114 0.000 1.048 16 K CA 1.809 58.044 56.287 -0.086 0.000 0.956 16 K CB -0.288 32.172 32.500 -0.066 0.000 0.746 16 K HN 0.299 nan 8.250 nan 0.000 0.461 17 T N -0.523 113.909 114.554 -0.202 0.000 3.033 17 T HA 0.054 4.421 4.350 0.028 0.000 0.248 17 T C -0.449 174.022 174.700 -0.382 0.000 1.040 17 T CA 0.450 62.320 62.100 -0.384 0.000 1.133 17 T CB 0.026 68.488 68.868 -0.677 0.000 0.895 17 T HN 0.139 nan 8.240 nan 0.000 0.465 18 Y N 1.587 121.900 120.300 0.021 0.000 2.748 18 Y HA 0.340 4.911 4.550 0.035 0.000 0.359 18 Y C -2.081 173.716 175.900 -0.172 0.000 1.030 18 Y CA -3.643 54.471 58.100 0.023 0.000 1.169 18 Y CB 1.007 39.557 38.460 0.151 0.000 1.127 18 Y HN 0.063 nan 8.280 nan 0.000 0.644 19 P HA -0.085 nan 4.420 nan 0.000 0.223 19 P C -0.630 176.096 177.300 -0.958 0.000 1.151 19 P CA 1.358 64.151 63.100 -0.511 0.000 0.787 19 P CB 0.496 31.912 31.700 -0.473 0.000 0.788 20 Y N -1.626 118.527 120.300 -0.244 0.000 2.553 20 Y HA 0.515 5.080 4.550 0.026 0.000 0.347 20 Y C -0.019 175.805 175.900 -0.126 0.000 1.019 20 Y CA -1.126 56.806 58.100 -0.281 0.000 1.032 20 Y CB 1.372 39.643 38.460 -0.315 0.000 1.284 20 Y HN -0.294 nan 8.280 nan 0.000 0.466 21 F N 1.222 121.274 119.950 0.169 0.000 2.520 21 F HA 0.606 5.153 4.527 0.033 0.000 0.322 21 F C -0.524 175.363 175.800 0.146 0.000 1.103 21 F CA -1.466 56.603 58.000 0.116 0.000 0.926 21 F CB 1.991 41.058 39.000 0.112 0.000 1.154 21 F HN 0.195 nan 8.300 nan 0.000 0.453 22 V N 3.124 123.214 119.914 0.294 0.000 2.394 22 V HA 0.245 4.382 4.120 0.028 0.000 0.282 22 V C -0.673 175.541 176.094 0.201 0.000 1.031 22 V CA -0.401 62.033 62.300 0.223 0.000 0.881 22 V CB 1.393 33.325 31.823 0.182 0.000 0.982 22 V HN 0.700 nan 8.190 nan 0.000 0.451 23 D N 4.566 125.099 120.400 0.222 0.000 2.371 23 D HA 0.112 4.769 4.640 0.028 0.000 0.256 23 D C 0.681 176.970 176.300 -0.020 0.000 1.193 23 D CA 0.340 54.410 54.000 0.117 0.000 0.881 23 D CB 1.656 42.571 40.800 0.191 0.000 1.143 23 D HN 0.526 nan 8.370 nan 0.000 0.473 24 V N 1.579 121.457 119.914 -0.060 0.000 3.319 24 V HA 0.249 4.386 4.120 0.028 0.000 0.317 24 V C 0.549 176.519 176.094 -0.207 0.000 1.411 24 V CA -0.504 61.704 62.300 -0.153 0.000 1.112 24 V CB -0.677 31.152 31.823 0.011 0.000 1.031 24 V HN 0.509 nan 8.190 nan 0.000 0.448 25 Q N 1.523 121.223 119.800 -0.167 0.000 2.259 25 Q HA 0.427 4.784 4.340 0.028 0.000 0.249 25 Q C 0.408 176.311 176.000 -0.161 0.000 0.914 25 Q CA -0.047 55.678 55.803 -0.131 0.000 0.904 25 Q CB 1.407 30.092 28.738 -0.088 0.000 1.213 25 Q HN 0.622 nan 8.270 nan 0.000 0.428 26 S N 2.703 118.331 115.700 -0.119 0.000 2.549 26 S HA -0.034 4.453 4.470 0.028 0.000 0.286 26 S C 0.364 174.915 174.600 -0.082 0.000 1.314 26 S CA -0.311 57.827 58.200 -0.104 0.000 1.062 26 S CB 0.436 63.602 63.200 -0.057 0.000 0.865 26 S HN 0.747 nan 8.310 nan 0.000 0.498 27 D N 3.590 123.945 120.400 -0.075 0.000 2.310 27 D HA -0.062 4.595 4.640 0.028 0.000 0.212 27 D C 1.600 177.882 176.300 -0.031 0.000 0.965 27 D CA 0.631 54.603 54.000 -0.048 0.000 0.879 27 D CB -0.075 40.705 40.800 -0.035 0.000 0.921 27 D HN 0.438 nan 8.370 nan 0.000 0.510 28 L N 0.012 121.217 121.223 -0.029 0.000 2.265 28 L HA -0.101 4.256 4.340 0.028 0.000 0.215 28 L C 1.942 178.798 176.870 -0.022 0.000 1.117 28 L CA 1.026 55.853 54.840 -0.020 0.000 0.782 28 L CB -0.239 41.810 42.059 -0.016 0.000 0.914 28 L HN 0.041 nan 8.230 nan 0.000 0.441 29 L N -1.095 120.111 121.223 -0.029 0.000 2.791 29 L HA 0.101 4.458 4.340 0.028 0.000 0.239 29 L C 1.041 177.893 176.870 -0.030 0.000 1.203 29 L CA -0.242 54.581 54.840 -0.029 0.000 1.002 29 L CB -0.168 41.871 42.059 -0.034 0.000 1.295 29 L HN 0.052 nan 8.230 nan 0.000 0.504 30 D N 0.286 120.670 120.400 -0.027 0.000 2.310 30 D HA -0.158 4.499 4.640 0.028 0.000 0.212 30 D C 2.006 178.292 176.300 -0.022 0.000 0.965 30 D CA 1.100 55.085 54.000 -0.025 0.000 0.879 30 D CB 0.003 40.792 40.800 -0.018 0.000 0.921 30 D HN 0.431 nan 8.370 nan 0.000 0.510 31 N N -0.217 118.471 118.700 -0.020 0.000 2.364 31 N HA -0.120 4.637 4.740 0.028 0.000 0.183 31 N C 1.249 176.746 175.510 -0.021 0.000 1.022 31 N CA 0.341 53.381 53.050 -0.018 0.000 0.883 31 N CB -0.696 37.781 38.487 -0.016 0.000 0.965 31 N HN 0.238 nan 8.380 nan 0.000 0.438 32 L N 0.442 121.650 121.223 -0.026 0.000 2.464 32 L HA 0.220 4.577 4.340 0.028 0.000 0.264 32 L C 1.066 177.917 176.870 -0.032 0.000 1.199 32 L CA -0.036 54.787 54.840 -0.028 0.000 0.818 32 L CB 0.196 42.236 42.059 -0.032 0.000 1.102 32 L HN 0.213 nan 8.230 nan 0.000 0.473 33 N N -0.831 117.849 118.700 -0.032 0.000 2.398 33 N HA -0.005 4.752 4.740 0.028 0.000 0.188 33 N C -0.400 175.084 175.510 -0.043 0.000 1.122 33 N CA 0.015 53.044 53.050 -0.035 0.000 0.866 33 N CB 0.320 38.790 38.487 -0.029 0.000 0.970 33 N HN 0.712 nan 8.380 nan 0.000 0.462 34 T N -2.103 112.423 114.554 -0.047 0.000 2.924 34 T HA 0.546 4.913 4.350 0.028 0.000 0.291 34 T C -0.569 174.093 174.700 -0.064 0.000 1.045 34 T CA -1.031 61.034 62.100 -0.058 0.000 1.015 34 T CB 2.369 71.204 68.868 -0.055 0.000 1.103 34 T HN -0.202 nan 8.240 nan 0.000 0.496 35 R N 0.910 121.363 120.500 -0.077 0.000 2.628 35 R HA 0.468 4.825 4.340 0.028 0.000 0.288 35 R C -1.248 174.999 176.300 -0.088 0.000 0.980 35 R CA -0.992 55.062 56.100 -0.077 0.000 0.891 35 R CB 2.043 32.296 30.300 -0.077 0.000 1.188 35 R HN 0.664 nan 8.270 nan 0.000 0.450 36 L N 3.782 124.957 121.223 -0.079 0.000 2.410 36 L HA 0.228 4.585 4.340 0.028 0.000 0.273 36 L C -0.221 176.598 176.870 -0.085 0.000 1.144 36 L CA 0.056 54.845 54.840 -0.085 0.000 0.863 36 L CB 0.804 42.824 42.059 -0.066 0.000 1.140 36 L HN 0.474 nan 8.230 nan 0.000 0.463 37 V N 3.411 123.250 119.914 -0.126 0.000 3.074 37 V HA 0.673 4.810 4.120 0.028 0.000 0.314 37 V C -0.391 175.627 176.094 -0.127 0.000 1.117 37 V CA -0.872 61.361 62.300 -0.111 0.000 1.014 37 V CB 2.071 33.778 31.823 -0.193 0.000 1.057 37 V HN 0.604 nan 8.190 nan 0.000 0.438 38 I N 3.053 123.600 120.570 -0.039 0.000 2.498 38 I HA 0.528 4.715 4.170 0.028 0.000 0.290 38 I C -2.594 173.545 176.117 0.037 0.000 1.032 38 I CA -2.131 59.148 61.300 -0.034 0.000 1.073 38 I CB 2.967 40.980 38.000 0.023 0.000 1.251 38 I HN 0.528 nan 8.210 nan 0.000 0.426 39 P HA 0.297 nan 4.420 nan 0.000 0.278 39 P C -1.128 176.249 177.300 0.128 0.000 1.238 39 P CA -0.472 62.700 63.100 0.121 0.000 0.794 39 P CB 1.240 32.767 31.700 -0.287 0.000 0.955 40 L N 1.509 122.849 121.223 0.196 0.000 2.325 40 L HA 0.583 4.940 4.340 0.028 0.000 0.278 40 L C 0.912 177.991 176.870 0.348 0.000 1.023 40 L CA 0.120 55.071 54.840 0.185 0.000 0.811 40 L CB 1.497 43.527 42.059 -0.049 0.000 1.249 40 L HN 0.342 nan 8.230 nan 0.000 0.431 41 T N 3.314 118.117 114.554 0.415 0.000 2.863 41 T HA 0.610 4.977 4.350 0.028 0.000 0.285 41 T C -2.709 172.253 174.700 0.435 0.000 1.009 41 T CA -1.946 60.400 62.100 0.409 0.000 0.989 41 T CB 1.729 70.782 68.868 0.309 0.000 1.004 41 T HN 0.198 nan 8.240 nan 0.000 0.455 42 P HA 0.157 nan 4.420 nan 0.000 0.266 42 P C 0.920 178.216 177.300 -0.006 0.000 1.195 42 P CA 0.044 63.170 63.100 0.044 0.000 0.768 42 P CB 0.390 32.094 31.700 0.007 0.000 0.838 43 I N 2.451 122.957 120.570 -0.107 0.000 2.361 43 I HA -0.278 3.909 4.170 0.028 0.000 0.251 43 I C 1.343 177.443 176.117 -0.029 0.000 1.133 43 I CA 1.675 62.946 61.300 -0.049 0.000 1.413 43 I CB 0.080 38.035 38.000 -0.075 0.000 1.073 43 I HN 0.356 nan 8.210 nan 0.000 0.424 44 E N 0.516 120.688 120.200 -0.047 0.000 2.333 44 E HA -0.160 4.207 4.350 0.028 0.000 0.198 44 E C 2.036 178.628 176.600 -0.013 0.000 1.007 44 E CA 0.875 57.258 56.400 -0.029 0.000 0.845 44 E CB -0.103 29.574 29.700 -0.038 0.000 0.766 44 E HN 0.517 nan 8.360 nan 0.000 0.507 45 L N 0.147 121.368 121.223 -0.003 0.000 2.270 45 L HA 0.050 4.407 4.340 0.028 0.000 0.210 45 L C 1.165 178.042 176.870 0.012 0.000 1.104 45 L CA 0.077 54.918 54.840 0.002 0.000 0.804 45 L CB -0.419 41.644 42.059 0.005 0.000 0.937 45 L HN 0.205 nan 8.230 nan 0.000 0.450 46 L N 0.441 121.679 121.223 0.024 0.000 2.312 46 L HA 0.522 4.879 4.340 0.028 0.000 0.287 46 L C 0.325 177.207 176.870 0.020 0.000 1.091 46 L CA 0.235 55.094 54.840 0.031 0.000 0.846 46 L CB -1.277 40.810 42.059 0.047 0.000 1.219 46 L HN 0.248 nan 8.230 nan 0.000 0.439 54 L N 1.277 122.474 121.223 -0.042 0.000 2.240 54 L HA 0.366 4.723 4.340 0.028 0.000 0.211 54 L C 0.331 177.264 176.870 0.104 0.000 1.106 54 L CA 1.951 56.903 54.840 0.187 0.000 0.793 54 L CB -0.039 42.219 42.059 0.332 0.000 0.927 54 L HN 0.584 nan 8.230 nan 0.000 0.446 55 C N 1.412 120.743 119.300 0.053 0.000 2.521 55 C HA 0.470 4.947 4.460 0.028 0.000 0.291 55 C C -2.244 172.752 174.990 0.010 0.000 1.074 55 C CA -1.620 57.425 59.018 0.044 0.000 1.495 55 C CB -0.076 27.697 27.740 0.055 0.000 1.862 55 C HN 0.239 nan 8.230 nan 0.000 0.418 56 P HA 0.124 nan 4.420 nan 0.000 0.266 56 P C 0.141 177.397 177.300 -0.074 0.000 1.195 56 P CA 0.701 63.776 63.100 -0.041 0.000 0.768 56 P CB 0.504 32.181 31.700 -0.037 0.000 0.838 57 T N 3.976 118.454 114.554 -0.127 0.000 2.845 57 T HA 0.438 4.805 4.350 0.028 0.000 0.288 57 T C 0.127 174.556 174.700 -0.453 0.000 0.980 57 T CA -0.134 61.828 62.100 -0.231 0.000 1.071 57 T CB 0.240 68.990 68.868 -0.197 0.000 0.941 57 T HN 0.134 nan 8.240 nan 0.000 0.487 58 I N 3.921 124.194 120.570 -0.495 0.000 2.436 58 I HA 0.289 4.476 4.170 0.028 0.000 0.289 58 I C -0.205 175.579 176.117 -0.556 0.000 1.010 58 I CA -0.772 60.215 61.300 -0.521 0.000 1.098 58 I CB 1.614 39.493 38.000 -0.202 0.000 1.266 58 I HN 0.635 nan 8.210 nan 0.000 0.434 59 H N 7.496 126.430 119.070 -0.227 0.000 2.638 59 H HA 0.641 5.215 4.556 0.030 0.000 0.317 59 H C -0.249 175.077 175.328 -0.003 0.000 1.006 59 H CA -0.317 55.679 56.048 -0.087 0.000 1.222 59 H CB 2.176 31.880 29.762 -0.096 0.000 1.419 59 H HN 0.548 nan 8.280 nan 0.000 0.489 60 I N -1.811 118.851 120.570 0.153 0.000 3.195 60 I HA 0.305 4.492 4.170 0.028 0.000 0.313 60 I C 0.466 176.649 176.117 0.110 0.000 1.237 60 I CA -0.949 60.434 61.300 0.138 0.000 0.963 60 I CB 2.106 40.169 38.000 0.105 0.000 1.278 60 I HN 0.101 nan 8.210 nan 0.000 0.460 61 D N 1.273 121.716 120.400 0.071 0.000 2.190 61 D HA -0.177 4.480 4.640 0.028 0.000 0.200 61 D C 1.439 177.780 176.300 0.069 0.000 0.992 61 D CA 1.946 55.978 54.000 0.053 0.000 0.854 61 D CB 0.137 40.955 40.800 0.030 0.000 0.936 61 D HN 0.579 nan 8.370 nan 0.000 0.462 62 E N -0.238 120.010 120.200 0.081 0.000 2.347 62 E HA 0.209 4.576 4.350 0.028 0.000 0.196 62 E C 1.069 177.850 176.600 0.302 0.000 1.008 62 E CA 0.500 56.992 56.400 0.153 0.000 0.852 62 E CB 0.303 29.942 29.700 -0.102 0.000 0.783 62 E HN 0.322 nan 8.360 nan 0.000 0.505 63 G N -0.604 108.324 108.800 0.213 0.000 2.357 63 G HA2 -0.034 3.943 3.960 0.028 0.000 0.289 63 G HA3 -0.034 3.943 3.960 0.028 0.000 0.289 63 G C -1.831 172.874 174.900 -0.325 0.000 1.302 63 G CA -0.906 44.104 45.100 -0.151 0.000 0.936 63 G HN -0.064 nan 8.290 nan 0.000 0.513 64 D N 0.294 120.370 120.400 -0.540 0.000 2.233 64 D HA 0.673 5.330 4.640 0.028 0.000 0.240 64 D C -0.816 175.067 176.300 -0.695 0.000 1.074 64 D CA 0.418 54.190 54.000 -0.380 0.000 0.838 64 D CB 1.461 42.190 40.800 -0.119 0.000 1.124 64 D HN 0.163 nan 8.370 nan 0.000 0.475 65 F N 0.726 120.606 119.950 -0.118 0.000 2.603 65 F HA 0.499 5.044 4.527 0.029 0.000 0.317 65 F C 0.316 176.062 175.800 -0.089 0.000 1.066 65 F CA -0.991 56.976 58.000 -0.055 0.000 0.941 65 F CB 1.672 40.665 39.000 -0.012 0.000 1.291 65 F HN 0.044 nan 8.300 nan 0.000 0.472 66 I N 2.397 123.080 120.570 0.188 0.000 2.377 66 I HA 0.356 4.543 4.170 0.028 0.000 0.293 66 I C -0.525 175.674 176.117 0.137 0.000 0.987 66 I CA -0.676 60.687 61.300 0.104 0.000 1.185 66 I CB 1.861 39.914 38.000 0.088 0.000 1.341 66 I HN 0.515 nan 8.210 nan 0.000 0.455 67 M N 7.421 127.069 119.600 0.079 0.000 2.105 67 M HA 0.309 4.806 4.480 0.028 0.000 0.350 67 M C -0.880 175.466 176.300 0.077 0.000 1.308 67 M CA -0.345 55.002 55.300 0.079 0.000 1.108 67 M CB 0.333 32.965 32.600 0.053 0.000 1.622 67 M HN 0.493 nan 8.290 nan 0.000 0.468 68 L N 6.441 127.712 121.223 0.079 0.000 2.423 68 L HA 0.150 4.507 4.340 0.028 0.000 0.249 68 L C 1.159 178.043 176.870 0.022 0.000 1.276 68 L CA -0.382 54.495 54.840 0.062 0.000 1.199 68 L CB -0.418 41.688 42.059 0.079 0.000 1.407 68 L HN 0.830 nan 8.230 nan 0.000 0.410 69 T N -0.455 114.124 114.554 0.042 0.000 2.737 69 T HA -0.226 4.141 4.350 0.028 0.000 0.269 69 T C 1.916 176.625 174.700 0.016 0.000 1.040 69 T CA 1.638 63.761 62.100 0.037 0.000 1.142 69 T CB -0.083 68.827 68.868 0.069 0.000 0.861 69 T HN 0.648 nan 8.240 nan 0.000 0.456 70 Q N 0.805 120.619 119.800 0.023 0.000 2.437 70 Q HA -0.064 4.293 4.340 0.028 0.000 0.210 70 Q C 1.281 177.270 176.000 -0.018 0.000 0.972 70 Q CA 0.972 56.780 55.803 0.008 0.000 0.903 70 Q CB -0.176 28.577 28.738 0.024 0.000 0.967 70 Q HN 0.459 nan 8.270 nan 0.000 0.486 71 Q N 0.421 120.194 119.800 -0.044 0.000 2.222 71 Q HA 0.265 4.622 4.340 0.028 0.000 0.206 71 Q C 0.271 176.189 176.000 -0.136 0.000 0.877 71 Q CA -0.309 55.435 55.803 -0.099 0.000 0.958 71 Q CB 0.195 28.826 28.738 -0.177 0.000 1.075 71 Q HN 0.453 nan 8.270 nan 0.000 0.483 72 M N 1.083 120.627 119.600 -0.094 0.000 2.245 72 M HA -0.021 4.476 4.480 0.028 0.000 0.335 72 M C -0.155 176.071 176.300 -0.122 0.000 1.155 72 M CA 1.122 56.360 55.300 -0.103 0.000 1.055 72 M CB 0.525 33.091 32.600 -0.056 0.000 1.670 72 M HN -0.029 nan 8.290 nan 0.000 0.447 73 T N 2.592 117.052 114.554 -0.158 0.000 2.840 73 T HA 0.282 4.649 4.350 0.028 0.000 0.317 73 T C -1.418 173.187 174.700 -0.158 0.000 1.401 73 T CA -0.677 61.333 62.100 -0.150 0.000 1.028 73 T CB 1.667 70.432 68.868 -0.171 0.000 1.317 73 T HN 0.744 nan 8.240 nan 0.000 0.495 74 S N 1.816 117.443 115.700 -0.122 0.000 2.513 74 S HA 0.673 5.160 4.470 0.028 0.000 0.276 74 S C -0.042 174.483 174.600 -0.124 0.000 1.254 74 S CA -0.220 57.913 58.200 -0.111 0.000 1.053 74 S CB -0.304 62.849 63.200 -0.078 0.000 0.958 74 S HN 1.009 nan 8.310 nan 0.000 0.491 75 V N 2.761 122.595 119.914 -0.133 0.000 3.074 75 V HA 0.798 4.935 4.120 0.028 0.000 0.314 75 V C -3.013 173.028 176.094 -0.088 0.000 1.117 75 V CA -2.949 59.279 62.300 -0.121 0.000 1.014 75 V CB 1.211 32.934 31.823 -0.166 0.000 1.057 75 V HN 0.622 nan 8.190 nan 0.000 0.438 76 P HA 0.190 nan 4.420 nan 0.000 0.271 76 P C 0.807 178.066 177.300 -0.069 0.000 1.216 76 P CA 0.107 63.173 63.100 -0.056 0.000 0.771 76 P CB 1.379 33.056 31.700 -0.039 0.000 0.864 77 V N 3.468 123.338 119.914 -0.073 0.000 2.469 77 V HA -0.317 3.820 4.120 0.028 0.000 0.251 77 V C 2.389 178.424 176.094 -0.098 0.000 1.064 77 V CA 2.956 65.198 62.300 -0.097 0.000 1.066 77 V CB -1.396 30.379 31.823 -0.080 0.000 0.667 77 V HN 0.622 nan 8.190 nan 0.000 0.461 78 K N 0.993 121.355 120.400 -0.064 0.000 2.281 78 K HA -0.135 4.202 4.320 0.028 0.000 0.203 78 K C 1.770 178.342 176.600 -0.046 0.000 1.046 78 K CA 1.837 58.095 56.287 -0.049 0.000 0.938 78 K CB -0.944 31.538 32.500 -0.030 0.000 0.737 78 K HN 0.835 nan 8.250 nan 0.000 0.458 79 I N -1.574 118.971 120.570 -0.043 0.000 3.578 79 I HA 0.250 4.437 4.170 0.028 0.000 0.295 79 I C 0.360 176.465 176.117 -0.020 0.000 1.280 79 I CA -0.305 60.991 61.300 -0.008 0.000 1.347 79 I CB -1.061 36.962 38.000 0.038 0.000 1.051 79 I HN 0.157 nan 8.210 nan 0.000 0.460 80 L N 3.049 124.193 121.223 -0.132 0.000 2.278 80 L HA 0.399 4.756 4.340 0.028 0.000 0.287 80 L C 0.358 177.082 176.870 -0.244 0.000 1.072 80 L CA -0.147 54.500 54.840 -0.321 0.000 0.819 80 L CB 0.479 42.075 42.059 -0.771 0.000 1.176 80 L HN 0.445 nan 8.230 nan 0.000 0.435 81 S N 2.008 117.707 115.700 -0.001 0.000 2.618 81 S HA 0.479 4.966 4.470 0.028 0.000 0.277 81 S C -0.544 174.229 174.600 0.289 0.000 1.138 81 S CA -0.794 57.485 58.200 0.131 0.000 0.844 81 S CB 2.100 65.336 63.200 0.060 0.000 1.127 81 S HN 0.709 nan 8.310 nan 0.000 0.474 82 E N 0.934 121.276 120.200 0.236 0.000 2.807 82 E HA -0.082 4.285 4.350 0.028 0.000 0.169 82 E C -2.509 174.178 176.600 0.145 0.000 1.548 82 E CA 0.210 56.709 56.400 0.165 0.000 0.697 82 E CB -0.452 29.318 29.700 0.117 0.000 1.106 82 E HN 0.578 nan 8.360 nan 0.000 0.382 83 P HA 0.014 nan 4.420 nan 0.000 0.244 83 P C 1.079 178.305 177.300 -0.124 0.000 1.769 83 P CA 0.295 63.283 63.100 -0.188 0.000 1.102 83 P CB 0.465 32.081 31.700 -0.141 0.000 1.937 84 V N -0.878 118.984 119.914 -0.087 0.000 2.594 84 V HA -0.033 4.104 4.120 0.028 0.000 0.253 84 V C 0.791 176.824 176.094 -0.102 0.000 1.069 84 V CA 1.309 63.572 62.300 -0.062 0.000 1.082 84 V CB -1.094 30.711 31.823 -0.030 0.000 0.680 84 V HN 0.327 nan 8.190 nan 0.000 0.469 85 N N -0.125 118.485 118.700 -0.150 0.000 3.308 85 N HA 0.377 5.134 4.740 0.028 0.000 0.276 85 N C -1.883 173.554 175.510 -0.123 0.000 1.533 85 N CA 0.160 53.139 53.050 -0.119 0.000 0.878 85 N CB 2.277 40.689 38.487 -0.126 0.000 1.566 85 N HN 0.655 nan 8.380 nan 0.000 0.546 86 E N -0.442 119.720 120.200 -0.063 0.000 2.372 86 E HA 0.402 4.769 4.350 0.028 0.000 0.279 86 E C -1.130 175.479 176.600 0.015 0.000 0.946 86 E CA -0.547 55.839 56.400 -0.023 0.000 0.769 86 E CB 0.954 30.643 29.700 -0.019 0.000 1.230 86 E HN 0.404 nan 8.360 nan 0.000 0.442 87 L N 1.937 123.205 121.223 0.075 0.000 3.017 87 L HA 0.215 4.572 4.340 0.028 0.000 0.255 87 L C 1.210 177.977 176.870 -0.171 0.000 1.247 87 L CA 0.231 55.123 54.840 0.086 0.000 1.038 87 L CB -0.042 42.154 42.059 0.228 0.000 1.380 87 L HN 0.769 nan 8.230 nan 0.000 0.548 88 S N -1.399 114.188 115.700 -0.188 0.000 2.419 88 S HA -0.219 4.268 4.470 0.028 0.000 0.233 88 S C 2.062 176.394 174.600 -0.448 0.000 1.016 88 S CA 1.688 59.691 58.200 -0.328 0.000 0.974 88 S CB -0.553 62.609 63.200 -0.063 0.000 0.786 88 S HN 0.557 nan 8.310 nan 0.000 0.492 89 T N -0.542 113.664 114.554 -0.580 0.000 3.007 89 T HA 0.058 4.425 4.350 0.028 0.000 0.270 89 T C 0.644 174.946 174.700 -0.662 0.000 1.107 89 T CA 0.475 62.182 62.100 -0.654 0.000 1.118 89 T CB -0.715 67.763 68.868 -0.650 0.000 0.889 89 T HN 0.416 nan 8.240 nan 0.000 0.506 90 F N 1.590 121.425 119.950 -0.192 0.000 2.639 90 F HA 0.427 4.967 4.527 0.022 0.000 0.300 90 F C 2.037 177.669 175.800 -0.280 0.000 1.109 90 F CA -1.333 56.560 58.000 -0.178 0.000 1.335 90 F CB -0.425 38.503 39.000 -0.120 0.000 1.014 90 F HN 0.227 nan 8.300 nan 0.000 0.537 91 R N -0.054 120.222 120.500 -0.373 0.000 2.091 91 R HA -0.176 4.181 4.340 0.028 0.000 0.238 91 R C 1.364 177.549 176.300 -0.192 0.000 1.136 91 R CA 1.846 57.595 56.100 -0.585 0.000 0.959 91 R CB -0.724 29.126 30.300 -0.749 0.000 0.856 91 R HN 0.110 nan 8.270 nan 0.000 0.437 92 N N 1.018 119.659 118.700 -0.097 0.000 2.069 92 N HA -0.201 4.556 4.740 0.028 0.000 0.191 92 N C 1.662 177.176 175.510 0.007 0.000 1.031 92 N CA 1.744 54.781 53.050 -0.021 0.000 0.852 92 N CB -0.273 38.208 38.487 -0.011 0.000 1.018 92 N HN 0.513 nan 8.380 nan 0.000 0.423 93 E N 0.267 120.477 120.200 0.016 0.000 2.106 93 E HA -0.053 4.314 4.350 0.028 0.000 0.192 93 E C 1.920 178.541 176.600 0.034 0.000 0.984 93 E CA 0.557 56.972 56.400 0.025 0.000 0.806 93 E CB 0.003 29.722 29.700 0.032 0.000 0.750 93 E HN 0.301 nan 8.360 nan 0.000 0.458 94 I N 0.988 121.580 120.570 0.036 0.000 2.163 94 I HA -0.267 3.920 4.170 0.028 0.000 0.240 94 I C 2.211 178.394 176.117 0.111 0.000 1.081 94 I CA 0.563 61.911 61.300 0.080 0.000 1.353 94 I CB -0.209 37.852 38.000 0.102 0.000 1.054 94 I HN 0.221 nan 8.210 nan 0.000 0.407 95 I N 1.218 121.856 120.570 0.113 0.000 2.226 95 I HA -0.257 3.930 4.170 0.028 0.000 0.245 95 I C 2.862 179.036 176.117 0.096 0.000 1.100 95 I CA 1.676 63.051 61.300 0.125 0.000 1.374 95 I CB -1.678 36.398 38.000 0.127 0.000 1.057 95 I HN 0.180 nan 8.210 nan 0.000 0.413 96 A N 0.840 123.704 122.820 0.075 0.000 1.933 96 A HA -0.117 4.220 4.320 0.028 0.000 0.218 96 A C 2.573 180.220 177.584 0.105 0.000 1.175 96 A CA 1.972 54.053 52.037 0.073 0.000 0.628 96 A CB -0.712 18.311 19.000 0.039 0.000 0.814 96 A HN 0.419 nan 8.150 nan 0.000 0.444 97 A N -0.036 122.842 122.820 0.097 0.000 1.898 97 A HA -0.052 4.286 4.320 0.028 0.000 0.216 97 A C 2.105 179.786 177.584 0.162 0.000 1.181 97 A CA 1.470 53.586 52.037 0.132 0.000 0.620 97 A CB -0.577 18.480 19.000 0.095 0.000 0.819 97 A HN 0.496 nan 8.150 nan 0.000 0.442 98 I N -0.256 120.385 120.570 0.119 0.000 2.226 98 I HA -0.244 3.943 4.170 0.028 0.000 0.245 98 I C 2.272 178.444 176.117 0.092 0.000 1.100 98 I CA 1.822 63.178 61.300 0.094 0.000 1.374 98 I CB -0.447 37.601 38.000 0.080 0.000 1.057 98 I HN 0.395 nan 8.210 nan 0.000 0.413 99 D N 0.899 121.363 120.400 0.106 0.000 2.123 99 D HA -0.293 4.364 4.640 0.028 0.000 0.196 99 D C 2.034 178.413 176.300 0.132 0.000 0.992 99 D CA 1.415 55.475 54.000 0.100 0.000 0.833 99 D CB -0.143 40.718 40.800 0.101 0.000 0.954 99 D HN 0.278 nan 8.370 nan 0.000 0.455 100 F N 0.285 120.246 119.950 0.018 0.000 2.234 100 F HA -0.018 4.518 4.527 0.016 0.000 0.299 100 F C 1.852 177.660 175.800 0.012 0.000 1.087 100 F CA 0.716 58.725 58.000 0.015 0.000 1.340 100 F CB -0.398 38.611 39.000 0.016 0.000 1.031 100 F HN 0.086 nan 8.300 nan 0.000 0.500 101 L N 0.164 121.375 121.223 -0.020 0.000 2.141 101 L HA -0.093 4.264 4.340 0.028 0.000 0.209 101 L C 1.833 178.618 176.870 -0.142 0.000 1.094 101 L CA 1.881 56.652 54.840 -0.116 0.000 0.763 101 L CB -0.573 41.482 42.059 -0.007 0.000 0.908 101 L HN 0.231 nan 8.230 nan 0.000 0.437 102 I N -1.601 118.920 120.570 -0.082 0.000 2.810 102 I HA -0.061 4.126 4.170 0.028 0.000 0.262 102 I C 1.771 177.842 176.117 -0.076 0.000 1.131 102 I CA 1.163 62.424 61.300 -0.065 0.000 1.453 102 I CB -0.222 37.763 38.000 -0.025 0.000 1.161 102 I HN 0.369 nan 8.210 nan 0.000 0.444 103 T N -2.186 112.329 114.554 -0.065 0.000 3.044 103 T HA 0.469 4.836 4.350 0.028 0.000 0.260 103 T C 1.203 175.864 174.700 -0.066 0.000 1.019 103 T CA 0.277 62.351 62.100 -0.044 0.000 0.921 103 T CB 0.305 69.175 68.868 0.005 0.000 1.053 103 T HN 0.449 nan 8.240 nan 0.000 0.533 104 G N 2.486 111.172 108.800 -0.191 0.000 2.596 104 G HA2 -0.307 3.670 3.960 0.028 0.000 0.295 104 G HA3 -0.307 3.670 3.960 0.028 0.000 0.295 104 G C 0.363 175.334 174.900 0.119 0.000 1.240 104 G CA 1.300 46.230 45.100 -0.283 0.000 0.985 104 G HN 1.511 nan 8.290 nan 0.000 0.555 105 I N 0.000 120.661 120.570 0.152 0.000 2.984 105 I HA 0.000 4.187 4.170 0.028 0.000 0.288 105 I CA 0.000 61.413 61.300 0.188 0.000 1.566 105 I CB 0.000 38.102 38.000 0.171 0.000 1.214 105 I HN 0.000 nan 8.210 nan 0.000 0.494