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 3e4u_1_E DATA FIRST_RESID 7 DATA SEQUENCE SCIQFTRHAS DVLLNLNRLR SRDILTDVVI VVXXEQFRAH KTVLMACSGL DATA SEQUENCE FYSIFTXXXX XNLSVINLDP XINXEGFCIL LDFMYTSRLN LREGNIMAVM DATA SEQUENCE ATAMYLQMEH VVDTCRKFIK A 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.614 174.600 0.023 0.000 1.055 7 S CA 0.000 58.208 58.200 0.014 0.000 1.107 7 S CB 0.000 63.206 63.200 0.010 0.000 0.593 8 C N 3.930 123.245 119.300 0.024 0.000 2.250 8 C HA 0.727 5.187 4.460 0.000 0.000 0.319 8 C C -0.656 174.363 174.990 0.048 0.000 1.124 8 C CA -0.709 58.330 59.018 0.036 0.000 1.527 8 C CB -1.900 25.856 27.740 0.027 0.000 2.001 8 C HN 0.479 nan 8.230 nan 0.000 0.435 9 I N 5.344 125.964 120.570 0.084 0.000 2.315 9 I HA 0.294 4.465 4.170 0.000 0.000 0.291 9 I C 0.349 176.585 176.117 0.198 0.000 1.006 9 I CA 0.354 61.710 61.300 0.093 0.000 1.265 9 I CB 1.017 39.072 38.000 0.091 0.000 1.387 9 I HN 0.610 nan 8.210 nan 0.000 0.475 10 Q N 6.166 126.040 119.800 0.123 0.000 2.235 10 Q HA 0.395 4.735 4.340 0.000 0.000 0.250 10 Q C -1.386 174.726 176.000 0.186 0.000 0.909 10 Q CA -0.465 55.457 55.803 0.198 0.000 0.910 10 Q CB 0.969 29.767 28.738 0.100 0.000 1.223 10 Q HN 0.550 nan 8.270 nan 0.000 0.432 11 F N 3.051 123.005 119.950 0.006 0.000 2.310 11 F HA 0.124 4.650 4.527 -0.001 0.000 0.365 11 F C 1.671 177.499 175.800 0.047 0.000 1.080 11 F CA -0.594 57.418 58.000 0.020 0.000 1.187 11 F CB 1.011 40.017 39.000 0.010 0.000 1.465 11 F HN 0.785 nan 8.300 nan 0.000 0.496 12 T N -1.264 113.369 114.554 0.132 0.000 2.680 12 T HA -0.355 3.995 4.350 0.000 0.000 0.268 12 T C 2.147 176.910 174.700 0.104 0.000 1.033 12 T CA 1.656 63.811 62.100 0.092 0.000 1.152 12 T CB -0.146 68.744 68.868 0.036 0.000 0.859 12 T HN 0.364 nan 8.240 nan 0.000 0.452 13 R N 0.437 121.011 120.500 0.123 0.000 2.235 13 R HA 0.010 4.350 4.340 0.000 0.000 0.213 13 R C 2.332 178.705 176.300 0.122 0.000 1.059 13 R CA 1.285 57.446 56.100 0.101 0.000 0.997 13 R CB -1.209 29.148 30.300 0.094 0.000 0.884 13 R HN 0.817 nan 8.270 nan 0.000 0.462 14 H N -0.614 118.505 119.070 0.082 0.000 2.352 14 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 14 H C 1.425 176.755 175.328 0.004 0.000 1.097 14 H CA 1.637 57.708 56.048 0.039 0.000 1.311 14 H CB 0.200 29.975 29.762 0.022 0.000 1.377 14 H HN 0.314 nan 8.280 nan 0.000 0.504 15 A N 0.669 123.391 122.820 -0.163 0.000 1.902 15 A HA -0.187 4.133 4.320 0.000 0.000 0.217 15 A C 2.744 180.212 177.584 -0.194 0.000 1.181 15 A CA 2.011 53.910 52.037 -0.230 0.000 0.623 15 A CB -0.849 18.093 19.000 -0.097 0.000 0.818 15 A HN 0.659 nan 8.150 nan 0.000 0.443 16 S N -0.082 115.551 115.700 -0.112 0.000 2.447 16 S HA -0.144 4.326 4.470 0.000 0.000 0.233 16 S C 1.288 175.838 174.600 -0.083 0.000 1.006 16 S CA 1.263 59.412 58.200 -0.085 0.000 0.957 16 S CB -0.409 62.764 63.200 -0.045 0.000 0.773 16 S HN 0.541 nan 8.310 nan 0.000 0.507 17 D N 1.731 122.074 120.400 -0.095 0.000 2.103 17 D HA -0.016 4.624 4.640 0.000 0.000 0.199 17 D C 2.219 178.440 176.300 -0.133 0.000 0.978 17 D CA 1.082 55.036 54.000 -0.077 0.000 0.829 17 D CB -0.581 40.214 40.800 -0.009 0.000 0.981 17 D HN 0.330 nan 8.370 nan 0.000 0.464 18 V N 1.552 121.298 119.914 -0.281 0.000 2.220 18 V HA -0.253 3.867 4.120 0.000 0.000 0.246 18 V C 2.631 178.635 176.094 -0.150 0.000 1.049 18 V CA 1.315 63.461 62.300 -0.255 0.000 1.003 18 V CB -0.636 30.958 31.823 -0.381 0.000 0.634 18 V HN 0.107 nan 8.190 nan 0.000 0.444 19 L N -0.706 120.426 121.223 -0.152 0.000 2.034 19 L HA -0.235 4.105 4.340 0.000 0.000 0.217 19 L C 2.214 179.062 176.870 -0.036 0.000 1.077 19 L CA 2.099 56.875 54.840 -0.106 0.000 0.769 19 L CB -0.661 41.322 42.059 -0.126 0.000 0.890 19 L HN 0.318 nan 8.230 nan 0.000 0.435 20 L N -0.819 120.380 121.223 -0.041 0.000 2.156 20 L HA -0.129 4.211 4.340 0.000 0.000 0.208 20 L C 2.116 178.988 176.870 0.002 0.000 1.095 20 L CA 1.305 56.140 54.840 -0.009 0.000 0.770 20 L CB -0.624 41.426 42.059 -0.015 0.000 0.914 20 L HN 0.344 nan 8.230 nan 0.000 0.439 21 N N -0.495 118.196 118.700 -0.015 0.000 2.188 21 N HA -0.130 4.610 4.740 0.000 0.000 0.184 21 N C 1.861 177.373 175.510 0.005 0.000 1.018 21 N CA 1.314 54.359 53.050 -0.008 0.000 0.858 21 N CB -0.352 38.122 38.487 -0.020 0.000 0.989 21 N HN 0.341 nan 8.380 nan 0.000 0.426 22 L N 0.612 121.839 121.223 0.007 0.000 2.131 22 L HA -0.128 4.212 4.340 0.000 0.000 0.210 22 L C 1.985 178.980 176.870 0.208 0.000 1.092 22 L CA 0.811 55.685 54.840 0.057 0.000 0.759 22 L CB -0.355 41.715 42.059 0.019 0.000 0.903 22 L HN 0.140 nan 8.230 nan 0.000 0.435 23 N N 0.428 119.243 118.700 0.193 0.000 2.188 23 N HA -0.141 4.599 4.740 0.000 0.000 0.184 23 N C 1.909 177.425 175.510 0.011 0.000 1.018 23 N CA 1.176 54.292 53.050 0.110 0.000 0.858 23 N CB 0.078 38.621 38.487 0.094 0.000 0.989 23 N HN 0.154 nan 8.380 nan 0.000 0.426 24 R N 0.055 120.569 120.500 0.023 0.000 2.083 24 R HA -0.061 4.279 4.340 0.000 0.000 0.237 24 R C 2.215 178.525 176.300 0.016 0.000 1.137 24 R CA 1.207 57.313 56.100 0.010 0.000 0.951 24 R CB -0.563 29.742 30.300 0.010 0.000 0.851 24 R HN 0.275 nan 8.270 nan 0.000 0.434 25 L N 0.264 121.513 121.223 0.043 0.000 2.012 25 L HA -0.204 4.136 4.340 0.000 0.000 0.210 25 L C 2.861 179.806 176.870 0.125 0.000 1.073 25 L CA 1.441 56.332 54.840 0.084 0.000 0.748 25 L CB -0.571 41.538 42.059 0.082 0.000 0.891 25 L HN 0.235 nan 8.230 nan 0.000 0.431 26 R N 0.331 120.901 120.500 0.118 0.000 2.105 26 R HA -0.199 4.141 4.340 0.000 0.000 0.239 26 R C 2.585 178.824 176.300 -0.101 0.000 1.135 26 R CA 1.908 57.968 56.100 -0.067 0.000 0.967 26 R CB -0.200 29.829 30.300 -0.453 0.000 0.861 26 R HN 0.444 nan 8.270 nan 0.000 0.442 27 S N -0.022 115.632 115.700 -0.077 0.000 2.406 27 S HA -0.074 4.396 4.470 0.000 0.000 0.228 27 S C 1.533 176.116 174.600 -0.029 0.000 1.020 27 S CA 0.622 58.789 58.200 -0.054 0.000 0.965 27 S CB -0.024 63.152 63.200 -0.039 0.000 0.798 27 S HN 0.431 nan 8.310 nan 0.000 0.488 28 R N 0.602 121.094 120.500 -0.013 0.000 2.427 28 R HA 0.258 4.599 4.340 0.000 0.000 0.262 28 R C -0.138 176.160 176.300 -0.003 0.000 0.943 28 R CA 0.466 56.563 56.100 -0.005 0.000 1.081 28 R CB -0.248 30.055 30.300 0.004 0.000 1.166 28 R HN 0.378 nan 8.270 nan 0.000 0.534 29 D N 1.071 121.463 120.400 -0.013 0.000 2.708 29 D HA -0.184 4.456 4.640 0.000 0.000 0.236 29 D C -0.977 175.326 176.300 0.005 0.000 1.146 29 D CA 0.615 54.599 54.000 -0.028 0.000 0.662 29 D CB -0.788 39.989 40.800 -0.037 0.000 1.059 29 D HN 0.308 nan 8.370 nan 0.000 0.428 30 I N 0.784 121.389 120.570 0.058 0.000 2.301 30 I HA 0.155 4.325 4.170 0.000 0.000 0.292 30 I C 0.823 177.043 176.117 0.171 0.000 1.046 30 I CA -0.714 60.635 61.300 0.081 0.000 1.282 30 I CB 0.890 38.929 38.000 0.065 0.000 1.409 30 I HN 0.068 nan 8.210 nan 0.000 0.484 31 L N 4.143 125.431 121.223 0.109 0.000 4.291 31 L HA -0.184 4.156 4.340 0.000 0.000 0.413 31 L C 0.862 177.815 176.870 0.138 0.000 1.162 31 L CA 1.239 56.157 54.840 0.130 0.000 0.961 31 L CB -2.688 39.450 42.059 0.131 0.000 2.095 31 L HN 0.858 nan 8.230 nan 0.000 0.838 32 T N -2.711 111.798 114.554 -0.076 0.000 2.888 32 T HA 0.461 4.811 4.350 0.000 0.000 0.301 32 T C 0.819 175.425 174.700 -0.157 0.000 1.001 32 T CA 0.073 61.949 62.100 -0.374 0.000 1.147 32 T CB 1.015 69.653 68.868 -0.385 0.000 0.931 32 T HN 0.359 nan 8.240 nan 0.000 0.541 33 D N 1.174 121.486 120.400 -0.145 0.000 2.563 33 D HA 0.334 4.974 4.640 0.000 0.000 0.237 33 D C -0.119 176.122 176.300 -0.098 0.000 1.282 33 D CA -0.468 53.478 54.000 -0.090 0.000 0.816 33 D CB 0.078 40.834 40.800 -0.072 0.000 1.066 33 D HN 0.479 nan 8.370 nan 0.000 0.501 34 V N -0.430 119.431 119.914 -0.088 0.000 3.177 34 V HA 0.428 4.548 4.120 0.000 0.000 0.287 34 V C -1.825 174.280 176.094 0.018 0.000 1.465 34 V CA -0.760 61.525 62.300 -0.026 0.000 1.020 34 V CB 2.446 34.236 31.823 -0.054 0.000 1.152 34 V HN -0.052 nan 8.190 nan 0.000 0.448 35 V N 5.823 125.780 119.914 0.070 0.000 2.588 35 V HA 0.602 4.722 4.120 0.000 0.000 0.304 35 V C -0.833 175.344 176.094 0.138 0.000 1.042 35 V CA -0.622 61.730 62.300 0.088 0.000 0.877 35 V CB 1.971 33.820 31.823 0.042 0.000 0.996 35 V HN 0.622 nan 8.190 nan 0.000 0.425 36 I N 5.404 126.084 120.570 0.183 0.000 2.328 36 I HA 0.341 4.511 4.170 0.000 0.000 0.287 36 I C 0.138 176.307 176.117 0.087 0.000 1.012 36 I CA -0.558 60.835 61.300 0.156 0.000 1.195 36 I CB 1.350 39.446 38.000 0.161 0.000 1.350 36 I HN 0.231 nan 8.210 nan 0.000 0.464 37 V N 7.632 127.571 119.914 0.041 0.000 2.614 37 V HA 0.432 4.552 4.120 0.000 0.000 0.291 37 V C 0.562 176.636 176.094 -0.032 0.000 1.049 37 V CA -0.233 62.072 62.300 0.009 0.000 1.038 37 V CB 1.689 33.514 31.823 0.002 0.000 0.980 37 V HN 0.512 nan 8.190 nan 0.000 0.481 42 Q N 0.865 120.441 119.800 -0.374 0.000 2.337 42 Q HA 0.618 4.958 4.340 0.000 0.000 0.266 42 Q C -1.114 174.522 176.000 -0.607 0.000 1.023 42 Q CA -0.547 55.070 55.803 -0.309 0.000 0.829 42 Q CB 1.739 30.372 28.738 -0.175 0.000 1.306 42 Q HN 0.286 nan 8.270 nan 0.000 0.449 43 F N 1.092 121.087 119.950 0.074 0.000 2.577 43 F HA 0.405 4.933 4.527 0.001 0.000 0.344 43 F C 0.040 175.894 175.800 0.090 0.000 1.145 43 F CA -0.866 57.214 58.000 0.133 0.000 0.996 43 F CB 1.373 40.581 39.000 0.347 0.000 1.248 43 F HN 0.250 nan 8.300 nan 0.000 0.447 44 R N 2.214 122.793 120.500 0.132 0.000 2.489 44 R HA 0.617 4.958 4.340 0.000 0.000 0.287 44 R C -0.144 176.156 176.300 0.000 0.000 1.053 44 R CA 0.225 56.343 56.100 0.031 0.000 1.036 44 R CB 0.495 30.769 30.300 -0.044 0.000 0.966 44 R HN 0.802 nan 8.270 nan 0.000 0.432 45 A N 2.194 124.977 122.820 -0.062 0.000 2.529 45 A HA 0.439 4.759 4.320 0.000 0.000 0.296 45 A C -1.542 175.900 177.584 -0.237 0.000 1.205 45 A CA -0.827 51.161 52.037 -0.082 0.000 0.671 45 A CB 1.161 20.243 19.000 0.137 0.000 1.301 45 A HN 0.701 nan 8.150 nan 0.000 0.450 46 H N 0.886 120.034 119.070 0.129 0.000 2.519 46 H HA 0.281 4.837 4.556 0.000 0.000 0.316 46 H C 0.344 175.594 175.328 -0.130 0.000 1.065 46 H CA -0.303 55.749 56.048 0.007 0.000 1.264 46 H CB 1.747 31.551 29.762 0.069 0.000 1.413 46 H HN 0.730 nan 8.280 nan 0.000 0.465 47 K N 1.010 121.284 120.400 -0.211 0.000 2.127 47 K HA -0.183 4.137 4.320 0.000 0.000 0.208 47 K C 1.940 178.390 176.600 -0.251 0.000 1.047 47 K CA 2.288 58.255 56.287 -0.532 0.000 0.927 47 K CB 0.134 32.155 32.500 -0.799 0.000 0.716 47 K HN 0.651 nan 8.250 nan 0.000 0.450 48 T N -2.040 112.445 114.554 -0.115 0.000 2.896 48 T HA -0.028 4.322 4.350 0.000 0.000 0.263 48 T C 1.984 176.655 174.700 -0.048 0.000 1.050 48 T CA 0.817 62.885 62.100 -0.053 0.000 1.140 48 T CB -0.329 68.510 68.868 -0.048 0.000 0.877 48 T HN -0.077 nan 8.240 nan 0.000 0.457 49 V N 1.870 121.731 119.914 -0.089 0.000 2.358 49 V HA -0.043 4.077 4.120 0.000 0.000 0.246 49 V C 2.799 178.805 176.094 -0.148 0.000 1.047 49 V CA 1.434 63.607 62.300 -0.212 0.000 1.035 49 V CB -0.816 30.710 31.823 -0.495 0.000 0.658 49 V HN 0.444 nan 8.190 nan 0.000 0.452 50 L N -1.107 120.054 121.223 -0.103 0.000 2.012 50 L HA -0.274 4.067 4.340 0.000 0.000 0.210 50 L C 2.581 179.548 176.870 0.160 0.000 1.073 50 L CA 1.963 56.750 54.840 -0.088 0.000 0.748 50 L CB -0.524 41.253 42.059 -0.469 0.000 0.891 50 L HN 0.310 nan 8.230 nan 0.000 0.431 51 M N -0.799 118.918 119.600 0.196 0.000 2.159 51 M HA -0.188 4.292 4.480 0.000 0.000 0.263 51 M C 2.380 178.836 176.300 0.259 0.000 1.063 51 M CA 1.825 57.313 55.300 0.313 0.000 1.110 51 M CB -0.394 32.360 32.600 0.255 0.000 1.374 51 M HN 0.333 nan 8.290 nan 0.000 0.411 52 A N -1.239 121.659 122.820 0.130 0.000 2.014 52 A HA -0.117 4.203 4.320 0.000 0.000 0.218 52 A C 2.084 179.709 177.584 0.068 0.000 1.163 52 A CA 1.149 53.232 52.037 0.077 0.000 0.652 52 A CB -0.727 18.270 19.000 -0.005 0.000 0.808 52 A HN 0.603 nan 8.150 nan 0.000 0.449 53 C N -1.513 117.838 119.300 0.086 0.000 2.611 53 C HA 0.389 4.849 4.460 0.000 0.000 0.282 53 C C 1.273 176.362 174.990 0.165 0.000 1.321 53 C CA 0.548 59.626 59.018 0.101 0.000 1.747 53 C CB -0.436 27.348 27.740 0.074 0.000 2.124 53 C HN 0.460 nan 8.230 nan 0.000 0.531 54 S N -0.385 115.444 115.700 0.216 0.000 2.677 54 S HA 0.504 4.974 4.470 0.000 0.000 0.283 54 S C 0.768 175.484 174.600 0.193 0.000 1.159 54 S CA 0.269 58.600 58.200 0.218 0.000 1.001 54 S CB 1.151 64.566 63.200 0.359 0.000 1.032 54 S HN 0.419 nan 8.310 nan 0.000 0.487 55 G N 3.435 112.285 108.800 0.085 0.000 2.448 55 G HA2 -0.105 3.855 3.960 0.000 0.000 0.219 55 G HA3 -0.105 3.855 3.960 0.000 0.000 0.219 55 G C 1.168 176.089 174.900 0.036 0.000 1.127 55 G CA 0.962 46.098 45.100 0.060 0.000 0.766 55 G HN 0.672 nan 8.290 nan 0.000 0.552 56 L N -0.791 120.377 121.223 -0.093 0.000 2.056 56 L HA 0.208 4.548 4.340 0.000 0.000 0.207 56 L C 2.540 179.272 176.870 -0.230 0.000 1.078 56 L CA 1.479 56.156 54.840 -0.271 0.000 0.749 56 L CB -0.310 41.409 42.059 -0.567 0.000 0.901 56 L HN 0.240 nan 8.230 nan 0.000 0.433 57 F N -2.118 117.815 119.950 -0.027 0.000 2.186 57 F HA -0.231 4.296 4.527 -0.000 0.000 0.299 57 F C 2.298 178.116 175.800 0.030 0.000 1.090 57 F CA 1.312 59.284 58.000 -0.046 0.000 1.307 57 F CB -0.432 38.678 39.000 0.183 0.000 1.019 57 F HN 0.102 nan 8.300 nan 0.000 0.489 58 Y N 0.617 121.046 120.300 0.215 0.000 2.193 58 Y HA -0.333 4.217 4.550 0.001 0.000 0.285 58 Y C 2.508 178.451 175.900 0.071 0.000 1.166 58 Y CA 1.907 60.099 58.100 0.153 0.000 1.181 58 Y CB -0.422 38.097 38.460 0.099 0.000 0.976 58 Y HN -0.077 nan 8.280 nan 0.000 0.520 59 S N 0.135 115.916 115.700 0.134 0.000 2.371 59 S HA -0.127 4.343 4.470 0.000 0.000 0.224 59 S C 1.984 176.527 174.600 -0.095 0.000 1.029 59 S CA 1.318 59.532 58.200 0.024 0.000 0.978 59 S CB -0.370 62.826 63.200 -0.006 0.000 0.833 59 S HN 0.439 nan 8.310 nan 0.000 0.466 60 I N 0.658 121.102 120.570 -0.211 0.000 2.099 60 I HA -0.230 3.941 4.170 0.000 0.000 0.239 60 I C 1.722 177.672 176.117 -0.278 0.000 1.066 60 I CA 1.728 62.823 61.300 -0.342 0.000 1.324 60 I CB -0.442 37.193 38.000 -0.609 0.000 1.037 60 I HN 0.257 nan 8.210 nan 0.000 0.401 61 F N 0.654 120.619 119.950 0.026 0.000 2.661 61 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 61 F C 1.722 177.450 175.800 -0.119 0.000 1.137 61 F CA 0.080 58.061 58.000 -0.032 0.000 1.454 61 F CB -0.446 38.542 39.000 -0.020 0.000 1.103 61 F HN 0.161 nan 8.300 nan 0.000 0.577 69 L N 1.034 122.333 121.223 0.126 0.000 2.483 69 L HA 0.162 4.502 4.340 0.000 0.000 0.275 69 L C 1.608 178.556 176.870 0.129 0.000 1.220 69 L CA 0.645 55.553 54.840 0.112 0.000 0.833 69 L CB 0.707 42.832 42.059 0.109 0.000 1.102 69 L HN 0.758 nan 8.230 nan 0.000 0.490 70 S N -0.665 115.087 115.700 0.087 0.000 2.524 70 S HA 0.211 4.681 4.470 0.000 0.000 0.216 70 S C 0.290 174.939 174.600 0.083 0.000 0.987 70 S CA -0.304 57.936 58.200 0.067 0.000 0.909 70 S CB 0.210 63.431 63.200 0.036 0.000 0.781 70 S HN 0.222 nan 8.310 nan 0.000 0.521 71 V N 2.998 122.972 119.914 0.099 0.000 2.567 71 V HA 0.413 4.533 4.120 0.000 0.000 0.298 71 V C -1.293 174.871 176.094 0.115 0.000 1.047 71 V CA -0.722 61.635 62.300 0.095 0.000 0.880 71 V CB 1.815 33.671 31.823 0.056 0.000 1.009 71 V HN 0.324 nan 8.190 nan 0.000 0.429 72 I N 4.854 125.515 120.570 0.153 0.000 2.328 72 I HA 0.394 4.564 4.170 0.000 0.000 0.287 72 I C -0.062 176.116 176.117 0.101 0.000 1.012 72 I CA -0.353 61.038 61.300 0.150 0.000 1.195 72 I CB 1.471 39.618 38.000 0.246 0.000 1.350 72 I HN 0.552 nan 8.210 nan 0.000 0.464 73 N N 8.015 126.751 118.700 0.059 0.000 2.469 73 N HA 0.345 5.085 4.740 0.000 0.000 0.239 73 N C 0.060 175.582 175.510 0.020 0.000 1.053 73 N CA -0.334 52.733 53.050 0.029 0.000 0.937 73 N CB 1.638 40.135 38.487 0.017 0.000 1.163 73 N HN 0.458 nan 8.380 nan 0.000 0.509 74 L N 0.634 121.862 121.223 0.009 0.000 2.475 74 L HA 0.142 4.482 4.340 0.000 0.000 0.250 74 L C 0.565 177.400 176.870 -0.058 0.000 1.224 74 L CA -0.322 54.520 54.840 0.003 0.000 0.821 74 L CB 0.372 42.427 42.059 -0.007 0.000 1.141 74 L HN 0.263 nan 8.230 nan 0.000 0.494 75 D N 1.512 121.842 120.400 -0.116 0.000 2.343 75 D HA 0.202 4.842 4.640 0.000 0.000 0.255 75 D C -1.758 174.436 176.300 -0.176 0.000 1.187 75 D CA -0.825 53.092 54.000 -0.138 0.000 0.875 75 D CB 0.475 41.183 40.800 -0.155 0.000 1.136 75 D HN 0.285 nan 8.370 nan 0.000 0.469 82 G N 1.109 109.958 108.800 0.081 0.000 2.408 82 G HA2 -0.191 3.770 3.960 0.000 0.000 0.217 82 G HA3 -0.191 3.770 3.960 0.000 0.000 0.217 82 G C 1.195 176.124 174.900 0.047 0.000 1.150 82 G CA 0.964 46.097 45.100 0.055 0.000 0.776 82 G HN 0.227 nan 8.290 nan 0.000 0.542 83 F N 0.784 120.687 119.950 -0.079 0.000 2.163 83 F HA -0.033 4.494 4.527 0.000 0.000 0.297 83 F C 2.662 178.275 175.800 -0.312 0.000 1.094 83 F CA 1.229 59.132 58.000 -0.161 0.000 1.290 83 F CB -0.581 38.300 39.000 -0.198 0.000 1.017 83 F HN 0.216 nan 8.300 nan 0.000 0.483 84 C N 0.941 120.046 119.300 -0.326 0.000 2.401 84 C HA -0.217 4.243 4.460 0.000 0.000 0.276 84 C C 2.723 177.614 174.990 -0.164 0.000 1.233 84 C CA 1.654 60.482 59.018 -0.317 0.000 1.753 84 C CB -1.481 26.291 27.740 0.053 0.000 2.029 84 C HN 0.582 nan 8.230 nan 0.000 0.478 85 I N 0.147 120.663 120.570 -0.090 0.000 2.353 85 I HA -0.144 4.026 4.170 0.000 0.000 0.248 85 I C 2.454 178.547 176.117 -0.040 0.000 1.119 85 I CA 1.273 62.552 61.300 -0.035 0.000 1.417 85 I CB -0.349 37.643 38.000 -0.013 0.000 1.078 85 I HN 0.341 nan 8.210 nan 0.000 0.421 86 L N -0.275 120.868 121.223 -0.133 0.000 2.093 86 L HA -0.202 4.138 4.340 0.000 0.000 0.208 86 L C 2.483 179.302 176.870 -0.085 0.000 1.085 86 L CA 0.913 55.694 54.840 -0.100 0.000 0.755 86 L CB -0.349 41.612 42.059 -0.163 0.000 0.904 86 L HN 0.268 nan 8.230 nan 0.000 0.435 87 L N -0.305 120.706 121.223 -0.354 0.000 2.056 87 L HA -0.204 4.136 4.340 0.000 0.000 0.207 87 L C 2.053 178.948 176.870 0.041 0.000 1.078 87 L CA 1.800 56.506 54.840 -0.224 0.000 0.749 87 L CB -0.602 41.202 42.059 -0.425 0.000 0.901 87 L HN 0.190 nan 8.230 nan 0.000 0.433 88 D N -0.877 119.532 120.400 0.015 0.000 2.104 88 D HA -0.262 4.378 4.640 0.000 0.000 0.194 88 D C 2.029 178.405 176.300 0.127 0.000 0.994 88 D CA 1.695 55.741 54.000 0.076 0.000 0.830 88 D CB -0.317 40.517 40.800 0.056 0.000 0.959 88 D HN 0.433 nan 8.370 nan 0.000 0.452 89 F N 1.125 121.074 119.950 -0.002 0.000 2.134 89 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 89 F C 2.326 178.131 175.800 0.008 0.000 1.097 89 F CA 1.220 59.221 58.000 0.002 0.000 1.264 89 F CB -0.299 38.691 39.000 -0.017 0.000 1.001 89 F HN -0.167 nan 8.300 nan 0.000 0.479 90 M N -1.209 118.336 119.600 -0.093 0.000 2.144 90 M HA -0.268 4.212 4.480 0.000 0.000 0.260 90 M C 1.330 177.446 176.300 -0.307 0.000 1.067 90 M CA 1.897 57.054 55.300 -0.238 0.000 1.095 90 M CB -0.607 31.960 32.600 -0.054 0.000 1.365 90 M HN 0.250 nan 8.290 nan 0.000 0.406 91 Y N -1.147 119.053 120.300 -0.167 0.000 2.467 91 Y HA 0.040 4.591 4.550 0.001 0.000 0.250 91 Y C 2.094 177.923 175.900 -0.118 0.000 1.155 91 Y CA 0.786 58.818 58.100 -0.114 0.000 1.249 91 Y CB 0.403 38.834 38.460 -0.048 0.000 1.146 91 Y HN 0.322 nan 8.280 nan 0.000 0.524 92 T N -7.584 106.949 114.554 -0.035 0.000 3.051 92 T HA 0.155 4.505 4.350 0.000 0.000 0.254 92 T C 1.026 175.661 174.700 -0.110 0.000 0.916 92 T CA 0.601 62.677 62.100 -0.040 0.000 0.894 92 T CB -0.061 68.815 68.868 0.013 0.000 1.251 92 T HN -0.067 nan 8.240 nan 0.000 0.517 93 S N 0.462 116.007 115.700 -0.258 0.000 2.857 93 S HA -0.152 4.318 4.470 0.000 0.000 0.268 93 S C 0.182 174.787 174.600 0.008 0.000 1.297 93 S CA 0.788 58.830 58.200 -0.263 0.000 1.280 93 S CB -1.380 61.731 63.200 -0.149 0.000 1.562 93 S HN 0.799 nan 8.310 nan 0.000 0.661 94 R N 0.702 121.245 120.500 0.073 0.000 2.215 94 R HA 0.542 4.883 4.340 0.000 0.000 0.336 94 R C -0.628 175.821 176.300 0.248 0.000 0.996 94 R CA -0.554 55.630 56.100 0.141 0.000 0.847 94 R CB 0.872 31.219 30.300 0.078 0.000 1.127 94 R HN 0.163 nan 8.270 nan 0.000 0.465 95 L N 3.685 125.065 121.223 0.261 0.000 2.255 95 L HA 0.262 4.603 4.340 0.000 0.000 0.289 95 L C -0.557 176.351 176.870 0.065 0.000 1.046 95 L CA -0.273 54.656 54.840 0.149 0.000 0.816 95 L CB 0.739 42.784 42.059 -0.023 0.000 1.197 95 L HN 0.436 nan 8.230 nan 0.000 0.427 96 N N 6.020 124.753 118.700 0.054 0.000 2.589 96 N HA 0.292 5.032 4.740 0.000 0.000 0.232 96 N C -1.364 174.156 175.510 0.016 0.000 1.015 96 N CA -0.241 52.831 53.050 0.036 0.000 0.931 96 N CB 0.159 38.671 38.487 0.043 0.000 1.150 96 N HN 0.600 nan 8.380 nan 0.000 0.512 97 L N 3.222 124.449 121.223 0.007 0.000 2.289 97 L HA 0.543 4.884 4.340 0.000 0.000 0.285 97 L C 0.896 177.770 176.870 0.007 0.000 1.049 97 L CA -0.691 54.149 54.840 -0.000 0.000 0.804 97 L CB 1.227 43.280 42.059 -0.010 0.000 1.195 97 L HN 0.261 nan 8.230 nan 0.000 0.428 98 R N 0.814 121.319 120.500 0.008 0.000 2.919 98 R HA 0.256 4.596 4.340 0.000 0.000 0.260 98 R C 0.356 176.660 176.300 0.007 0.000 1.067 98 R CA -0.942 55.164 56.100 0.010 0.000 1.003 98 R CB 1.425 31.733 30.300 0.014 0.000 1.192 98 R HN 0.465 nan 8.270 nan 0.000 0.488 99 E N 1.164 121.369 120.200 0.008 0.000 2.026 99 E HA -0.175 4.175 4.350 0.000 0.000 0.206 99 E C 1.680 178.284 176.600 0.006 0.000 1.028 99 E CA 2.468 58.871 56.400 0.006 0.000 0.845 99 E CB -0.715 28.989 29.700 0.007 0.000 0.772 99 E HN 0.817 nan 8.360 nan 0.000 0.462 100 G N -1.229 107.576 108.800 0.008 0.000 2.534 100 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 100 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 100 G C 0.817 175.722 174.900 0.008 0.000 1.128 100 G CA 0.792 45.897 45.100 0.008 0.000 0.784 100 G HN 0.346 nan 8.290 nan 0.000 0.542 101 N N -0.640 118.065 118.700 0.008 0.000 2.187 101 N HA 0.218 4.958 4.740 0.000 0.000 0.212 101 N C 1.409 176.922 175.510 0.004 0.000 1.152 101 N CA -0.306 52.750 53.050 0.010 0.000 0.872 101 N CB 0.609 39.106 38.487 0.016 0.000 1.025 101 N HN 0.285 nan 8.380 nan 0.000 0.514 102 I N 0.241 120.811 120.570 -0.001 0.000 2.315 102 I HA -0.164 4.006 4.170 0.000 0.000 0.248 102 I C 1.420 177.531 176.117 -0.009 0.000 1.117 102 I CA 1.099 62.394 61.300 -0.009 0.000 1.404 102 I CB 0.178 38.172 38.000 -0.010 0.000 1.071 102 I HN 0.074 nan 8.210 nan 0.000 0.419 103 M N 0.586 120.183 119.600 -0.004 0.000 2.175 103 M HA -0.111 4.369 4.480 0.000 0.000 0.264 103 M C 2.484 178.784 176.300 0.001 0.000 1.063 103 M CA 1.783 57.081 55.300 -0.003 0.000 1.119 103 M CB -1.712 30.887 32.600 -0.001 0.000 1.377 103 M HN 0.396 nan 8.290 nan 0.000 0.415 104 A N -0.198 122.625 122.820 0.005 0.000 1.898 104 A HA -0.057 4.264 4.320 0.000 0.000 0.216 104 A C 2.493 180.086 177.584 0.015 0.000 1.181 104 A CA 1.522 53.567 52.037 0.013 0.000 0.620 104 A CB -0.968 18.044 19.000 0.021 0.000 0.819 104 A HN 0.259 nan 8.150 nan 0.000 0.442 105 V N -0.156 119.760 119.914 0.004 0.000 2.255 105 V HA -0.357 3.763 4.120 0.000 0.000 0.247 105 V C 2.617 178.700 176.094 -0.018 0.000 1.051 105 V CA 2.538 64.831 62.300 -0.013 0.000 1.018 105 V CB -0.616 31.187 31.823 -0.034 0.000 0.641 105 V HN 0.720 nan 8.190 nan 0.000 0.445 106 M N -0.376 119.212 119.600 -0.019 0.000 2.117 106 M HA -0.162 4.318 4.480 0.000 0.000 0.262 106 M C 2.091 178.389 176.300 -0.002 0.000 1.065 106 M CA 2.261 57.549 55.300 -0.021 0.000 1.114 106 M CB -0.263 32.325 32.600 -0.019 0.000 1.361 106 M HN 0.347 nan 8.290 nan 0.000 0.408 107 A N -0.685 122.140 122.820 0.009 0.000 1.930 107 A HA -0.113 4.207 4.320 0.000 0.000 0.217 107 A C 2.009 179.626 177.584 0.055 0.000 1.175 107 A CA 2.046 54.096 52.037 0.022 0.000 0.627 107 A CB -1.108 17.899 19.000 0.012 0.000 0.815 107 A HN 0.570 nan 8.150 nan 0.000 0.443 108 T N 0.237 114.830 114.554 0.065 0.000 2.904 108 T HA 0.090 4.440 4.350 0.000 0.000 0.267 108 T C 2.143 176.930 174.700 0.146 0.000 1.059 108 T CA 1.163 63.341 62.100 0.129 0.000 1.137 108 T CB -0.293 68.658 68.868 0.139 0.000 0.879 108 T HN 0.555 nan 8.240 nan 0.000 0.467 109 A N 1.468 124.326 122.820 0.063 0.000 1.898 109 A HA 0.024 4.344 4.320 0.000 0.000 0.216 109 A C 2.294 179.892 177.584 0.022 0.000 1.181 109 A CA 1.383 53.435 52.037 0.024 0.000 0.620 109 A CB -0.676 18.301 19.000 -0.038 0.000 0.819 109 A HN 0.458 nan 8.150 nan 0.000 0.442 110 M N -2.044 117.575 119.600 0.031 0.000 2.117 110 M HA -0.165 4.315 4.480 0.000 0.000 0.262 110 M C 2.127 178.458 176.300 0.051 0.000 1.065 110 M CA 2.069 57.384 55.300 0.024 0.000 1.114 110 M CB -0.293 32.323 32.600 0.027 0.000 1.361 110 M HN 0.577 nan 8.290 nan 0.000 0.408 111 Y N 0.963 121.245 120.300 -0.031 0.000 2.145 111 Y HA -0.204 4.346 4.550 0.001 0.000 0.286 111 Y C 1.785 177.646 175.900 -0.064 0.000 1.145 111 Y CA 1.767 59.841 58.100 -0.044 0.000 1.148 111 Y CB -0.446 37.992 38.460 -0.036 0.000 0.981 111 Y HN 0.176 nan 8.280 nan 0.000 0.507 112 L N 0.327 121.508 121.223 -0.071 0.000 2.456 112 L HA -0.178 4.163 4.340 0.000 0.000 0.224 112 L C 0.483 177.268 176.870 -0.142 0.000 1.148 112 L CA 1.401 56.139 54.840 -0.170 0.000 0.825 112 L CB -0.658 41.420 42.059 0.033 0.000 0.937 112 L HN 0.427 nan 8.230 nan 0.000 0.450 113 Q N -0.961 118.776 119.800 -0.105 0.000 2.493 113 Q HA -0.191 4.149 4.340 0.000 0.000 0.278 113 Q C -0.149 175.825 176.000 -0.044 0.000 1.216 113 Q CA 0.513 56.267 55.803 -0.083 0.000 0.875 113 Q CB -1.660 27.014 28.738 -0.106 0.000 1.262 113 Q HN 0.448 nan 8.270 nan 0.000 0.468 114 M N 0.404 119.991 119.600 -0.022 0.000 2.208 114 M HA 0.146 4.626 4.480 0.000 0.000 0.352 114 M C 1.041 177.316 176.300 -0.042 0.000 1.137 114 M CA -0.156 55.149 55.300 0.008 0.000 1.091 114 M CB 0.923 33.552 32.600 0.049 0.000 1.309 114 M HN 0.119 nan 8.290 nan 0.000 0.408 115 E N 0.977 121.112 120.200 -0.109 0.000 2.072 115 E HA -0.158 4.192 4.350 0.000 0.000 0.191 115 E C 1.182 177.652 176.600 -0.215 0.000 0.985 115 E CA 2.052 58.327 56.400 -0.209 0.000 0.801 115 E CB 0.158 29.654 29.700 -0.340 0.000 0.750 115 E HN 0.714 nan 8.360 nan 0.000 0.452 116 H N -1.352 117.710 119.070 -0.014 0.000 2.428 116 H HA 0.009 4.565 4.556 -0.000 0.000 0.296 116 H C 1.937 177.227 175.328 -0.062 0.000 1.062 116 H CA 1.114 57.152 56.048 -0.017 0.000 1.350 116 H CB 0.289 30.062 29.762 0.019 0.000 1.403 116 H HN 0.019 nan 8.280 nan 0.000 0.533 117 V N 0.043 119.943 119.914 -0.023 0.000 2.358 117 V HA -0.214 3.906 4.120 0.000 0.000 0.246 117 V C 2.274 178.302 176.094 -0.111 0.000 1.047 117 V CA 1.227 63.423 62.300 -0.174 0.000 1.035 117 V CB -0.365 31.241 31.823 -0.362 0.000 0.658 117 V HN 0.262 nan 8.190 nan 0.000 0.452 118 V N 0.286 120.152 119.914 -0.079 0.000 2.233 118 V HA -0.300 3.820 4.120 0.000 0.000 0.247 118 V C 2.336 178.404 176.094 -0.043 0.000 1.050 118 V CA 2.360 64.625 62.300 -0.059 0.000 1.010 118 V CB -0.791 31.000 31.823 -0.055 0.000 0.637 118 V HN 0.538 nan 8.190 nan 0.000 0.444 119 D N -0.072 120.307 120.400 -0.036 0.000 2.190 119 D HA -0.157 4.483 4.640 0.000 0.000 0.200 119 D C 2.213 178.511 176.300 -0.005 0.000 0.992 119 D CA 2.024 56.017 54.000 -0.013 0.000 0.854 119 D CB -0.292 40.515 40.800 0.012 0.000 0.936 119 D HN 0.480 nan 8.370 nan 0.000 0.462 120 T N -0.315 114.232 114.554 -0.011 0.000 2.937 120 T HA -0.065 4.285 4.350 0.000 0.000 0.260 120 T C 2.264 176.948 174.700 -0.027 0.000 1.051 120 T CA 0.481 62.572 62.100 -0.015 0.000 1.141 120 T CB -0.359 68.493 68.868 -0.027 0.000 0.879 120 T HN 0.226 nan 8.240 nan 0.000 0.459 121 C N 1.569 120.845 119.300 -0.041 0.000 2.413 121 C HA -0.020 4.441 4.460 0.000 0.000 0.276 121 C C 2.880 177.857 174.990 -0.022 0.000 1.248 121 C CA 0.484 59.480 59.018 -0.037 0.000 1.742 121 C CB -0.971 26.742 27.740 -0.045 0.000 2.017 121 C HN 0.521 nan 8.230 nan 0.000 0.481 122 R N 0.924 121.413 120.500 -0.019 0.000 2.105 122 R HA -0.132 4.208 4.340 0.000 0.000 0.239 122 R C 2.289 178.584 176.300 -0.008 0.000 1.135 122 R CA 1.242 57.334 56.100 -0.013 0.000 0.967 122 R CB -0.208 30.085 30.300 -0.011 0.000 0.861 122 R HN 0.629 nan 8.270 nan 0.000 0.442 123 K N -0.350 120.046 120.400 -0.007 0.000 2.026 123 K HA -0.164 4.156 4.320 0.000 0.000 0.208 123 K C 2.464 179.062 176.600 -0.004 0.000 1.048 123 K CA 1.927 58.212 56.287 -0.003 0.000 0.929 123 K CB -0.539 31.960 32.500 -0.000 0.000 0.713 123 K HN 0.228 nan 8.250 nan 0.000 0.439 124 F N 2.336 122.282 119.950 -0.006 0.000 2.126 124 F HA -0.142 4.385 4.527 0.000 0.000 0.299 124 F C 2.406 178.204 175.800 -0.004 0.000 1.096 124 F CA 1.515 59.512 58.000 -0.005 0.000 1.255 124 F CB -1.249 37.746 39.000 -0.008 0.000 0.997 124 F HN -0.053 nan 8.300 nan 0.000 0.479 125 I N -0.148 120.418 120.570 -0.006 0.000 2.091 125 I HA -0.243 3.927 4.170 0.000 0.000 0.239 125 I C 0.982 177.097 176.117 -0.003 0.000 1.061 125 I CA 1.614 62.911 61.300 -0.004 0.000 1.317 125 I CB -0.762 37.234 38.000 -0.006 0.000 1.031 125 I HN 0.268 nan 8.210 nan 0.000 0.401 126 K N 2.283 122.682 120.400 -0.003 0.000 2.315 126 K HA 0.448 4.768 4.320 0.000 0.000 0.291 126 K C -0.396 176.203 176.600 -0.001 0.000 1.074 126 K CA -0.114 56.172 56.287 -0.002 0.000 0.936 126 K CB 0.765 33.264 32.500 -0.002 0.000 1.049 126 K HN 0.220 nan 8.250 nan 0.000 0.471 127 A N 0.000 122.820 122.820 0.000 0.000 2.254 127 A HA 0.000 4.320 4.320 0.000 0.000 0.244 127 A CA 0.000 52.038 52.037 0.001 0.000 0.836 127 A CB 0.000 19.001 19.000 0.001 0.000 0.831 127 A HN 0.000 nan 8.150 nan 0.000 0.486