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 3ic3_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXTGPKQQPL PPDVEGREDA IEVLRAFVLD GGLSIAFXRA FEDPEXWGLL DATA SEQUENCE LVDIARHAAR SYARESEYTE DEALERIVEX FEAELSRPTX XXATTERTQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.588 177.584 0.007 0.000 1.274 0 A CA 0.000 52.041 52.037 0.006 0.000 0.836 0 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 G N 1.794 110.595 108.800 0.002 0.000 3.175 3 G HA2 0.800 4.760 3.960 -0.001 0.000 0.255 3 G HA3 0.800 4.760 3.960 -0.001 0.000 0.255 3 G C -2.674 172.234 174.900 0.013 0.000 1.352 3 G CA -1.360 43.738 45.100 -0.004 0.000 1.037 3 G HN 0.265 nan 8.290 nan 0.000 0.556 4 P HA 0.258 nan 4.420 nan 0.000 0.272 4 P C -0.801 176.568 177.300 0.116 0.000 1.240 4 P CA -0.453 62.692 63.100 0.074 0.000 0.791 4 P CB 0.812 32.560 31.700 0.080 0.000 0.978 5 K N 1.655 122.129 120.400 0.123 0.000 2.228 5 K HA 0.077 4.397 4.320 -0.001 0.000 0.284 5 K C 0.036 176.702 176.600 0.110 0.000 1.088 5 K CA 0.270 56.611 56.287 0.091 0.000 0.941 5 K CB -0.417 32.118 32.500 0.059 0.000 1.158 5 K HN 0.274 nan 8.250 nan 0.000 0.438 6 Q N 2.315 122.178 119.800 0.104 0.000 2.221 6 Q HA 0.216 4.556 4.340 -0.001 0.000 0.242 6 Q C -0.326 175.673 176.000 -0.001 0.000 0.940 6 Q CA -0.979 54.876 55.803 0.086 0.000 0.896 6 Q CB 1.174 29.984 28.738 0.120 0.000 1.226 6 Q HN 0.524 nan 8.270 nan 0.000 0.463 7 Q N 1.828 121.595 119.800 -0.055 0.000 2.235 7 Q HA 0.379 4.719 4.340 -0.001 0.000 0.250 7 Q C -2.029 173.952 176.000 -0.032 0.000 0.909 7 Q CA -1.619 54.148 55.803 -0.060 0.000 0.910 7 Q CB 0.625 29.300 28.738 -0.105 0.000 1.223 7 Q HN 0.463 nan 8.270 nan 0.000 0.432 8 P HA 0.244 nan 4.420 nan 0.000 0.276 8 P C -0.266 177.019 177.300 -0.024 0.000 1.252 8 P CA -0.523 62.567 63.100 -0.016 0.000 0.802 8 P CB 0.755 32.447 31.700 -0.013 0.000 1.035 9 L N 1.790 123.002 121.223 -0.018 0.000 2.525 9 L HA 0.095 4.435 4.340 -0.001 0.000 0.278 9 L C -1.752 175.102 176.870 -0.026 0.000 1.218 9 L CA -1.474 53.353 54.840 -0.022 0.000 0.878 9 L CB -0.816 41.234 42.059 -0.015 0.000 1.127 9 L HN 0.264 nan 8.230 nan 0.000 0.492 10 P HA 0.042 nan 4.420 nan 0.000 0.266 10 P C -2.043 175.242 177.300 -0.025 0.000 1.195 10 P CA -0.938 62.143 63.100 -0.032 0.000 0.768 10 P CB 0.138 31.815 31.700 -0.039 0.000 0.838 11 P HA -0.176 nan 4.420 nan 0.000 0.219 11 P C 0.823 178.113 177.300 -0.017 0.000 1.146 11 P CA 1.409 64.499 63.100 -0.017 0.000 0.808 11 P CB -0.136 31.555 31.700 -0.014 0.000 0.779 12 D N -1.397 118.991 120.400 -0.020 0.000 2.355 12 D HA -0.045 4.594 4.640 -0.001 0.000 0.218 12 D C 1.477 177.764 176.300 -0.022 0.000 1.004 12 D CA 0.517 54.505 54.000 -0.021 0.000 0.880 12 D CB -0.820 39.966 40.800 -0.022 0.000 0.911 12 D HN 0.065 nan 8.370 nan 0.000 0.528 13 V N 0.320 120.220 119.914 -0.023 0.000 2.992 13 V HA -0.014 4.105 4.120 -0.001 0.000 0.250 13 V C 0.816 176.899 176.094 -0.017 0.000 1.090 13 V CA 0.156 62.442 62.300 -0.023 0.000 1.101 13 V CB -0.410 31.397 31.823 -0.027 0.000 0.743 13 V HN 0.120 nan 8.190 nan 0.000 0.468 14 E N 0.734 120.925 120.200 -0.015 0.000 2.558 14 E HA 0.223 4.573 4.350 -0.001 0.000 0.255 14 E C 1.315 177.909 176.600 -0.010 0.000 0.968 14 E CA 0.798 57.191 56.400 -0.011 0.000 0.939 14 E CB 0.166 29.860 29.700 -0.010 0.000 0.921 14 E HN 0.466 nan 8.360 nan 0.000 0.477 15 G N 3.610 112.405 108.800 -0.008 0.000 2.166 15 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.260 15 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.260 15 G C 0.074 174.969 174.900 -0.008 0.000 0.986 15 G CA -0.072 45.024 45.100 -0.007 0.000 0.683 15 G HN 0.366 nan 8.290 nan 0.000 0.527 16 R N 0.495 120.989 120.500 -0.010 0.000 2.230 16 R HA 0.311 4.651 4.340 -0.001 0.000 0.337 16 R C 1.083 177.376 176.300 -0.011 0.000 1.063 16 R CA -0.178 55.915 56.100 -0.012 0.000 0.935 16 R CB 1.018 31.309 30.300 -0.016 0.000 1.121 16 R HN 0.637 nan 8.270 nan 0.000 0.486 17 E N 1.903 122.097 120.200 -0.009 0.000 2.265 17 E HA -0.184 4.165 4.350 -0.001 0.000 0.196 17 E C 0.256 176.851 176.600 -0.008 0.000 0.996 17 E CA 1.423 57.819 56.400 -0.007 0.000 0.832 17 E CB 0.444 30.141 29.700 -0.005 0.000 0.756 17 E HN 0.502 nan 8.360 nan 0.000 0.491 18 D N 0.107 120.500 120.400 -0.012 0.000 2.349 18 D HA 0.031 4.670 4.640 -0.001 0.000 0.215 18 D C 0.265 176.552 176.300 -0.021 0.000 1.016 18 D CA 0.146 54.137 54.000 -0.015 0.000 0.870 18 D CB -0.108 40.682 40.800 -0.017 0.000 0.917 18 D HN 0.136 nan 8.370 nan 0.000 0.524 19 A N 0.984 123.792 122.820 -0.021 0.000 2.409 19 A HA 0.460 4.780 4.320 -0.001 0.000 0.262 19 A C -0.136 177.435 177.584 -0.023 0.000 1.113 19 A CA -0.277 51.743 52.037 -0.027 0.000 0.790 19 A CB 0.274 19.258 19.000 -0.027 0.000 1.046 19 A HN 0.175 nan 8.150 nan 0.000 0.496 20 I N 1.868 122.420 120.570 -0.030 0.000 2.466 20 I HA 0.267 4.436 4.170 -0.001 0.000 0.289 20 I C 0.174 176.275 176.117 -0.026 0.000 1.026 20 I CA -0.389 60.898 61.300 -0.021 0.000 1.078 20 I CB 1.478 39.466 38.000 -0.021 0.000 1.249 20 I HN 0.872 nan 8.210 nan 0.000 0.429 21 E N 4.401 124.597 120.200 -0.008 0.000 2.257 21 E HA 0.216 4.566 4.350 -0.001 0.000 0.278 21 E C 0.309 176.918 176.600 0.014 0.000 1.049 21 E CA -0.188 56.208 56.400 -0.006 0.000 0.876 21 E CB 1.276 30.979 29.700 0.006 0.000 1.035 21 E HN 0.445 nan 8.360 nan 0.000 0.419 22 V N 5.660 125.571 119.914 -0.006 0.000 2.379 22 V HA 0.025 4.145 4.120 -0.001 0.000 0.243 22 V C 0.787 176.967 176.094 0.144 0.000 1.035 22 V CA 1.212 63.530 62.300 0.030 0.000 1.035 22 V CB -0.676 31.074 31.823 -0.121 0.000 0.673 22 V HN 0.683 nan 8.190 nan 0.000 0.457 23 L N -1.767 119.487 121.223 0.051 0.000 2.710 23 L HA 0.668 5.008 4.340 -0.001 0.000 0.260 23 L C -1.397 175.426 176.870 -0.078 0.000 0.993 23 L CA -1.016 53.808 54.840 -0.028 0.000 0.877 23 L CB 2.343 44.352 42.059 -0.083 0.000 1.461 23 L HN -0.116 nan 8.230 nan 0.000 0.413 24 R N 1.696 122.129 120.500 -0.112 0.000 2.532 24 R HA 0.828 5.167 4.340 -0.001 0.000 0.297 24 R C -1.142 175.085 176.300 -0.122 0.000 0.984 24 R CA -0.580 55.459 56.100 -0.101 0.000 0.884 24 R CB 2.247 32.587 30.300 0.066 0.000 1.182 24 R HN 0.877 nan 8.270 nan 0.000 0.442 25 A N 3.690 126.357 122.820 -0.255 0.000 2.343 25 A HA 0.778 5.097 4.320 -0.001 0.000 0.316 25 A C -1.244 176.144 177.584 -0.326 0.000 1.104 25 A CA -0.498 51.436 52.037 -0.172 0.000 0.768 25 A CB 0.676 19.592 19.000 -0.141 0.000 1.213 25 A HN 0.558 nan 8.150 nan 0.000 0.456 26 F N 1.236 121.154 119.950 -0.052 0.000 2.532 26 F HA 0.540 5.067 4.527 -0.001 0.000 0.321 26 F C 0.333 176.121 175.800 -0.020 0.000 1.089 26 F CA -0.748 57.233 58.000 -0.032 0.000 0.926 26 F CB 2.464 41.446 39.000 -0.029 0.000 1.168 26 F HN 0.485 nan 8.300 nan 0.000 0.459 27 V N 2.275 122.281 119.914 0.152 0.000 2.407 27 V HA 0.821 4.941 4.120 -0.001 0.000 0.278 27 V C -1.139 175.020 176.094 0.107 0.000 1.037 27 V CA -0.672 61.686 62.300 0.098 0.000 0.900 27 V CB 1.274 33.127 31.823 0.050 0.000 0.983 27 V HN 0.663 nan 8.190 nan 0.000 0.459 28 L N 3.899 125.168 121.223 0.076 0.000 2.543 28 L HA 0.639 4.979 4.340 -0.001 0.000 0.265 28 L C -0.270 176.620 176.870 0.033 0.000 0.945 28 L CA 0.407 55.278 54.840 0.053 0.000 0.869 28 L CB 1.744 43.828 42.059 0.042 0.000 1.294 28 L HN 0.810 nan 8.230 nan 0.000 0.405 29 D N 4.425 124.840 120.400 0.024 0.000 2.751 29 D HA -0.188 4.452 4.640 -0.001 0.000 0.233 29 D C 1.055 177.366 176.300 0.018 0.000 1.149 29 D CA 1.761 55.771 54.000 0.017 0.000 0.682 29 D CB -0.975 39.832 40.800 0.011 0.000 1.068 29 D HN 1.403 nan 8.370 nan 0.000 0.429 30 G N -1.672 107.140 108.800 0.020 0.000 2.148 30 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.254 30 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.254 30 G C 0.597 175.510 174.900 0.020 0.000 0.981 30 G CA 0.641 45.751 45.100 0.018 0.000 0.670 30 G HN 1.068 nan 8.290 nan 0.000 0.528 31 G N -1.524 107.292 108.800 0.027 0.000 2.870 31 G HA2 0.743 4.702 3.960 -0.001 0.000 0.299 31 G HA3 0.743 4.702 3.960 -0.001 0.000 0.299 31 G C -1.069 173.856 174.900 0.043 0.000 1.324 31 G CA -0.907 44.212 45.100 0.031 0.000 0.808 31 G HN 0.691 nan 8.290 nan 0.000 0.535 32 L N 0.310 121.563 121.223 0.049 0.000 2.342 32 L HA 0.721 5.060 4.340 -0.001 0.000 0.271 32 L C -0.165 176.746 176.870 0.069 0.000 1.008 32 L CA -0.882 53.996 54.840 0.063 0.000 0.818 32 L CB 2.298 44.391 42.059 0.057 0.000 1.296 32 L HN 0.501 nan 8.230 nan 0.000 0.427 33 S N 3.047 118.803 115.700 0.094 0.000 2.605 33 S HA 0.742 5.212 4.470 -0.001 0.000 0.308 33 S C -0.945 173.716 174.600 0.102 0.000 1.113 33 S CA -0.444 57.804 58.200 0.080 0.000 1.049 33 S CB 0.638 63.867 63.200 0.048 0.000 1.001 33 S HN 0.434 nan 8.310 nan 0.000 0.480 34 I N 3.564 124.149 120.570 0.024 0.000 2.498 34 I HA 0.577 4.747 4.170 -0.001 0.000 0.290 34 I C -0.061 175.958 176.117 -0.164 0.000 1.032 34 I CA -0.984 60.239 61.300 -0.128 0.000 1.073 34 I CB 2.018 39.804 38.000 -0.358 0.000 1.251 34 I HN 0.708 nan 8.210 nan 0.000 0.426 35 A N 6.369 129.098 122.820 -0.152 0.000 2.260 35 A HA 0.802 5.122 4.320 -0.001 0.000 0.308 35 A C -1.005 176.486 177.584 -0.156 0.000 1.254 35 A CA -0.121 51.878 52.037 -0.064 0.000 0.874 35 A CB 0.182 19.202 19.000 0.032 0.000 1.153 35 A HN 0.545 nan 8.150 nan 0.000 0.527 39 A N 0.045 122.972 122.820 0.178 0.000 2.386 39 A HA 0.623 4.942 4.320 -0.001 0.000 0.248 39 A C 0.690 178.471 177.584 0.328 0.000 1.082 39 A CA 0.357 52.513 52.037 0.198 0.000 0.789 39 A CB 0.075 19.149 19.000 0.123 0.000 1.025 39 A HN 1.029 nan 8.150 nan 0.000 0.490 40 F N 0.131 120.190 119.950 0.181 0.000 2.437 40 F HA 0.138 4.664 4.527 -0.001 0.000 0.288 40 F C 1.312 177.281 175.800 0.283 0.000 1.085 40 F CA 1.602 59.781 58.000 0.298 0.000 1.430 40 F CB -0.130 38.978 39.000 0.180 0.000 1.120 40 F HN 0.921 nan 8.300 nan 0.000 0.556 41 E N 0.095 120.257 120.200 -0.063 0.000 3.871 41 E HA -0.360 3.989 4.350 -0.001 0.000 0.238 41 E C -0.412 175.932 176.600 -0.426 0.000 1.237 41 E CA 1.881 58.146 56.400 -0.225 0.000 2.074 41 E CB -1.843 27.699 29.700 -0.263 0.000 1.805 41 E HN 0.623 nan 8.360 nan 0.000 0.314 42 D N -0.955 118.988 120.400 -0.762 0.000 2.663 42 D HA 0.221 4.860 4.640 -0.001 0.000 0.233 42 D C -2.544 173.462 176.300 -0.490 0.000 1.240 42 D CA -0.946 52.692 54.000 -0.603 0.000 0.774 42 D CB 1.387 42.062 40.800 -0.208 0.000 1.443 42 D HN -0.076 nan 8.370 nan 0.000 0.441 43 P HA -0.120 nan 4.420 nan 0.000 0.218 43 P C 0.058 177.451 177.300 0.155 0.000 1.148 43 P CA 1.050 64.312 63.100 0.270 0.000 0.822 43 P CB 0.209 32.101 31.700 0.320 0.000 0.784 47 G N 1.578 110.500 108.800 0.205 0.000 2.418 47 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.217 47 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.217 47 G C 1.308 176.239 174.900 0.051 0.000 1.158 47 G CA 1.365 46.533 45.100 0.112 0.000 0.771 47 G HN 0.130 nan 8.290 nan 0.000 0.545 48 L N -0.448 120.782 121.223 0.011 0.000 2.042 48 L HA -0.087 4.253 4.340 -0.001 0.000 0.210 48 L C 2.760 179.622 176.870 -0.014 0.000 1.076 48 L CA 0.921 55.749 54.840 -0.019 0.000 0.749 48 L CB -0.306 41.719 42.059 -0.057 0.000 0.893 48 L HN 0.284 nan 8.230 nan 0.000 0.432 49 L N -0.261 120.957 121.223 -0.009 0.000 2.027 49 L HA -0.205 4.135 4.340 -0.001 0.000 0.206 49 L C 2.312 179.209 176.870 0.045 0.000 1.074 49 L CA 1.667 56.512 54.840 0.009 0.000 0.745 49 L CB -0.430 41.644 42.059 0.025 0.000 0.898 49 L HN 0.096 nan 8.230 nan 0.000 0.433 50 L N -1.683 119.585 121.223 0.076 0.000 2.012 50 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 50 L C 2.454 179.313 176.870 -0.018 0.000 1.073 50 L CA 1.257 56.117 54.840 0.034 0.000 0.748 50 L CB -0.784 41.290 42.059 0.024 0.000 0.891 50 L HN 0.114 nan 8.230 nan 0.000 0.431 51 V N -0.261 119.645 119.914 -0.013 0.000 2.343 51 V HA -0.304 3.815 4.120 -0.001 0.000 0.247 51 V C 2.164 178.254 176.094 -0.007 0.000 1.051 51 V CA 1.948 64.234 62.300 -0.022 0.000 1.036 51 V CB -0.528 31.286 31.823 -0.015 0.000 0.654 51 V HN 0.431 nan 8.190 nan 0.000 0.451 52 D N 0.018 120.418 120.400 -0.000 0.000 2.104 52 D HA -0.137 4.502 4.640 -0.001 0.000 0.194 52 D C 2.067 178.389 176.300 0.035 0.000 0.994 52 D CA 1.451 55.457 54.000 0.010 0.000 0.830 52 D CB -0.254 40.541 40.800 -0.010 0.000 0.959 52 D HN 0.393 nan 8.370 nan 0.000 0.452 53 I N 0.994 121.578 120.570 0.023 0.000 2.163 53 I HA -0.280 3.890 4.170 -0.001 0.000 0.243 53 I C 2.452 178.612 176.117 0.071 0.000 1.085 53 I CA 1.146 62.472 61.300 0.043 0.000 1.347 53 I CB -0.230 37.786 38.000 0.027 0.000 1.044 53 I HN -0.064 nan 8.210 nan 0.000 0.408 54 A N 0.756 123.587 122.820 0.017 0.000 1.902 54 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 54 A C 2.401 180.001 177.584 0.026 0.000 1.181 54 A CA 1.522 53.557 52.037 -0.003 0.000 0.623 54 A CB -0.546 18.412 19.000 -0.071 0.000 0.818 54 A HN 0.319 nan 8.150 nan 0.000 0.443 55 R N -1.852 118.668 120.500 0.032 0.000 2.075 55 R HA -0.115 4.225 4.340 -0.001 0.000 0.232 55 R C 2.246 178.577 176.300 0.051 0.000 1.126 55 R CA 1.489 57.609 56.100 0.033 0.000 0.963 55 R CB -0.527 29.789 30.300 0.027 0.000 0.858 55 R HN 0.836 nan 8.270 nan 0.000 0.435 56 H N 0.797 119.869 119.070 0.002 0.000 2.319 56 H HA -0.090 4.466 4.556 -0.001 0.000 0.299 56 H C 1.892 177.233 175.328 0.022 0.000 1.092 56 H CA 2.078 58.130 56.048 0.007 0.000 1.302 56 H CB -0.101 29.659 29.762 -0.003 0.000 1.373 56 H HN 0.232 nan 8.280 nan 0.000 0.497 57 A N 0.843 123.686 122.820 0.038 0.000 1.902 57 A HA -0.092 4.228 4.320 -0.001 0.000 0.217 57 A C 2.622 180.216 177.584 0.017 0.000 1.181 57 A CA 1.793 53.837 52.037 0.011 0.000 0.623 57 A CB -1.371 17.668 19.000 0.065 0.000 0.818 57 A HN 0.665 nan 8.150 nan 0.000 0.443 58 A N -0.270 122.571 122.820 0.036 0.000 1.898 58 A HA -0.140 4.179 4.320 -0.001 0.000 0.216 58 A C 2.257 179.862 177.584 0.035 0.000 1.181 58 A CA 1.444 53.522 52.037 0.068 0.000 0.620 58 A CB -0.445 18.575 19.000 0.034 0.000 0.819 58 A HN 0.547 nan 8.150 nan 0.000 0.442 59 R N -0.796 119.684 120.500 -0.032 0.000 2.081 59 R HA -0.089 4.251 4.340 -0.001 0.000 0.235 59 R C 2.621 178.887 176.300 -0.057 0.000 1.131 59 R CA 1.408 57.478 56.100 -0.050 0.000 0.960 59 R CB -0.483 29.772 30.300 -0.075 0.000 0.856 59 R HN 0.529 nan 8.270 nan 0.000 0.436 60 S N 0.060 115.680 115.700 -0.134 0.000 2.368 60 S HA -0.189 4.281 4.470 -0.001 0.000 0.225 60 S C 1.782 176.425 174.600 0.071 0.000 1.030 60 S CA 1.105 59.247 58.200 -0.096 0.000 0.999 60 S CB -0.311 62.766 63.200 -0.205 0.000 0.844 60 S HN 0.375 nan 8.310 nan 0.000 0.459 61 Y N 2.297 122.572 120.300 -0.043 0.000 2.200 61 Y HA 0.063 4.612 4.550 -0.001 0.000 0.290 61 Y C 2.527 178.461 175.900 0.056 0.000 1.137 61 Y CA 0.854 58.965 58.100 0.019 0.000 1.163 61 Y CB -1.381 37.092 38.460 0.021 0.000 0.988 61 Y HN 0.295 nan 8.280 nan 0.000 0.518 62 A N 0.663 123.548 122.820 0.108 0.000 1.940 62 A HA -0.218 4.101 4.320 -0.001 0.000 0.219 62 A C 2.370 179.968 177.584 0.025 0.000 1.176 62 A CA 1.790 53.837 52.037 0.017 0.000 0.631 62 A CB -0.644 18.357 19.000 0.001 0.000 0.814 62 A HN 0.504 nan 8.150 nan 0.000 0.446 63 R N -0.575 119.947 120.500 0.036 0.000 2.237 63 R HA -0.029 4.311 4.340 -0.001 0.000 0.219 63 R C 0.460 176.783 176.300 0.038 0.000 1.080 63 R CA 1.030 57.144 56.100 0.023 0.000 0.995 63 R CB 0.048 30.354 30.300 0.010 0.000 0.875 63 R HN 0.448 nan 8.270 nan 0.000 0.462 64 E N 0.129 120.378 120.200 0.081 0.000 2.548 64 E HA 0.089 4.438 4.350 -0.001 0.000 0.206 64 E C -0.070 176.591 176.600 0.101 0.000 1.005 64 E CA 0.070 56.525 56.400 0.093 0.000 0.951 64 E CB 1.034 30.808 29.700 0.124 0.000 1.035 64 E HN 0.187 nan 8.360 nan 0.000 0.470 65 S N -1.355 114.374 115.700 0.050 0.000 2.688 65 S HA 0.337 4.807 4.470 -0.001 0.000 0.275 65 S C 0.431 174.931 174.600 -0.168 0.000 1.175 65 S CA -0.734 57.447 58.200 -0.032 0.000 0.818 65 S CB 1.361 64.584 63.200 0.038 0.000 1.157 65 S HN -0.093 nan 8.310 nan 0.000 0.482 66 E N -0.576 119.405 120.200 -0.366 0.000 2.482 66 E HA 0.082 4.431 4.350 -0.001 0.000 0.196 66 E C -0.652 175.676 176.600 -0.452 0.000 1.047 66 E CA 0.388 56.548 56.400 -0.401 0.000 0.869 66 E CB -0.093 29.349 29.700 -0.429 0.000 0.836 66 E HN 0.491 nan 8.360 nan 0.000 0.520 67 Y N 1.340 121.535 120.300 -0.176 0.000 2.346 67 Y HA 0.024 4.574 4.550 -0.000 0.000 0.330 67 Y C 1.354 177.161 175.900 -0.155 0.000 1.178 67 Y CA -0.777 57.199 58.100 -0.205 0.000 1.331 67 Y CB 0.403 38.631 38.460 -0.386 0.000 1.253 67 Y HN -0.146 nan 8.280 nan 0.000 0.529 68 T N -1.936 112.648 114.554 0.050 0.000 2.766 68 T HA 0.055 4.404 4.350 -0.001 0.000 0.295 68 T C 1.205 175.907 174.700 0.003 0.000 1.024 68 T CA -0.351 61.756 62.100 0.012 0.000 1.018 68 T CB 0.836 69.709 68.868 0.008 0.000 1.002 68 T HN 0.855 nan 8.240 nan 0.000 0.532 69 E N 0.288 120.485 120.200 -0.006 0.000 2.085 69 E HA -0.237 4.112 4.350 -0.001 0.000 0.194 69 E C 1.283 177.875 176.600 -0.014 0.000 0.994 69 E CA 1.660 58.055 56.400 -0.009 0.000 0.801 69 E CB -0.169 29.527 29.700 -0.006 0.000 0.743 69 E HN 0.693 nan 8.360 nan 0.000 0.453 70 D N 0.479 120.873 120.400 -0.010 0.000 2.117 70 D HA -0.151 4.489 4.640 -0.001 0.000 0.197 70 D C 1.785 178.069 176.300 -0.028 0.000 0.987 70 D CA 1.120 55.112 54.000 -0.013 0.000 0.829 70 D CB -0.184 40.612 40.800 -0.006 0.000 0.961 70 D HN 0.356 nan 8.370 nan 0.000 0.460 71 E N 0.510 120.693 120.200 -0.028 0.000 2.072 71 E HA -0.073 4.277 4.350 -0.001 0.000 0.191 71 E C 2.105 178.586 176.600 -0.199 0.000 0.985 71 E CA 0.884 57.244 56.400 -0.066 0.000 0.801 71 E CB -0.021 29.702 29.700 0.038 0.000 0.750 71 E HN 0.179 nan 8.360 nan 0.000 0.452 72 A N 1.221 123.924 122.820 -0.195 0.000 1.902 72 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 72 A C 2.163 179.723 177.584 -0.039 0.000 1.181 72 A CA 1.051 52.935 52.037 -0.255 0.000 0.623 72 A CB -0.564 18.336 19.000 -0.166 0.000 0.818 72 A HN 0.222 nan 8.150 nan 0.000 0.443 73 L N 0.140 121.351 121.223 -0.020 0.000 2.012 73 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 73 L C 2.299 179.165 176.870 -0.007 0.000 1.073 73 L CA 2.693 57.534 54.840 0.002 0.000 0.748 73 L CB -0.693 41.363 42.059 -0.006 0.000 0.891 73 L HN 0.622 nan 8.230 nan 0.000 0.431 74 E N -0.783 119.398 120.200 -0.032 0.000 2.085 74 E HA -0.273 4.076 4.350 -0.001 0.000 0.194 74 E C 2.335 178.921 176.600 -0.023 0.000 0.994 74 E CA 1.396 57.779 56.400 -0.027 0.000 0.801 74 E CB -0.057 29.619 29.700 -0.040 0.000 0.743 74 E HN 0.473 nan 8.360 nan 0.000 0.453 75 R N -0.041 120.420 120.500 -0.064 0.000 2.075 75 R HA -0.085 4.255 4.340 -0.001 0.000 0.232 75 R C 2.514 178.844 176.300 0.051 0.000 1.126 75 R CA 1.396 57.474 56.100 -0.036 0.000 0.963 75 R CB -0.275 29.952 30.300 -0.122 0.000 0.858 75 R HN 0.285 nan 8.270 nan 0.000 0.435 76 I N 0.238 120.857 120.570 0.082 0.000 2.226 76 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 76 I C 2.185 178.363 176.117 0.102 0.000 1.100 76 I CA 1.140 62.491 61.300 0.084 0.000 1.374 76 I CB -0.201 37.845 38.000 0.076 0.000 1.057 76 I HN -0.024 nan 8.210 nan 0.000 0.413 77 V N 0.283 120.245 119.914 0.079 0.000 2.427 77 V HA -0.199 3.921 4.120 -0.001 0.000 0.248 77 V C 1.341 177.547 176.094 0.186 0.000 1.051 77 V CA 1.272 63.650 62.300 0.130 0.000 1.048 77 V CB -0.698 31.165 31.823 0.066 0.000 0.666 77 V HN 0.409 nan 8.190 nan 0.000 0.456 81 E N 1.496 121.654 120.200 -0.070 0.000 2.110 81 E HA -0.112 4.238 4.350 -0.001 0.000 0.193 81 E C 2.124 178.625 176.600 -0.165 0.000 0.988 81 E CA 1.243 57.532 56.400 -0.185 0.000 0.804 81 E CB -0.243 29.460 29.700 0.005 0.000 0.745 81 E HN 0.503 nan 8.360 nan 0.000 0.458 82 A N 1.469 124.239 122.820 -0.083 0.000 1.902 82 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 82 A C 2.066 179.592 177.584 -0.095 0.000 1.181 82 A CA 1.748 53.745 52.037 -0.066 0.000 0.623 82 A CB -0.370 18.614 19.000 -0.027 0.000 0.818 82 A HN 0.128 nan 8.150 nan 0.000 0.443 83 E N -0.566 119.565 120.200 -0.115 0.000 2.274 83 E HA -0.091 4.258 4.350 -0.001 0.000 0.194 83 E C 1.631 178.129 176.600 -0.170 0.000 0.996 83 E CA 0.591 56.925 56.400 -0.110 0.000 0.840 83 E CB -0.325 29.334 29.700 -0.068 0.000 0.772 83 E HN 0.383 nan 8.360 nan 0.000 0.491 84 L N 0.081 121.128 121.223 -0.293 0.000 2.191 84 L HA -0.058 4.281 4.340 -0.001 0.000 0.212 84 L C 1.955 178.721 176.870 -0.173 0.000 1.103 84 L CA 1.532 56.188 54.840 -0.307 0.000 0.769 84 L CB -0.510 41.251 42.059 -0.496 0.000 0.908 84 L HN 0.028 nan 8.230 nan 0.000 0.438 85 S N -0.940 114.678 115.700 -0.137 0.000 2.442 85 S HA -0.121 4.348 4.470 -0.001 0.000 0.236 85 S C 1.154 175.713 174.600 -0.068 0.000 1.007 85 S CA 0.317 58.465 58.200 -0.087 0.000 0.965 85 S CB -0.459 62.701 63.200 -0.067 0.000 0.773 85 S HN 0.376 nan 8.310 nan 0.000 0.504 86 R N 2.934 123.392 120.500 -0.069 0.000 2.370 86 R HA 0.127 4.467 4.340 -0.001 0.000 0.309 86 R C -2.494 173.778 176.300 -0.046 0.000 1.059 86 R CA -1.432 54.638 56.100 -0.049 0.000 0.981 86 R CB 0.257 30.532 30.300 -0.042 0.000 0.972 86 R HN 0.095 nan 8.270 nan 0.000 0.437 87 P HA 0.060 nan 4.420 nan 0.000 0.272 87 P C -0.544 176.738 177.300 -0.031 0.000 1.223 87 P CA -0.210 62.869 63.100 -0.035 0.000 0.784 87 P CB 0.860 32.543 31.700 -0.029 0.000 0.923 93 T N 1.238 115.786 114.554 -0.010 0.000 2.881 93 T HA 0.612 4.962 4.350 -0.001 0.000 0.290 93 T C -0.734 173.961 174.700 -0.008 0.000 1.000 93 T CA -0.135 61.959 62.100 -0.009 0.000 0.978 93 T CB 1.781 70.644 68.868 -0.009 0.000 0.997 93 T HN 0.131 nan 8.240 nan 0.000 0.443 94 T N 3.517 118.067 114.554 -0.007 0.000 2.807 94 T HA 0.586 4.935 4.350 -0.001 0.000 0.279 94 T C -0.563 174.134 174.700 -0.006 0.000 0.993 94 T CA -0.965 61.131 62.100 -0.006 0.000 0.970 94 T CB 1.148 70.013 68.868 -0.005 0.000 0.950 94 T HN 0.758 nan 8.240 nan 0.000 0.441 95 E N 2.083 122.280 120.200 -0.006 0.000 2.340 95 E HA 0.663 5.012 4.350 -0.001 0.000 0.273 95 E C -1.007 175.590 176.600 -0.004 0.000 0.891 95 E CA -1.295 55.102 56.400 -0.005 0.000 0.757 95 E CB 2.519 32.216 29.700 -0.005 0.000 1.231 95 E HN 0.415 nan 8.360 nan 0.000 0.439 96 R N 1.488 121.986 120.500 -0.004 0.000 2.532 96 R HA 0.406 4.745 4.340 -0.001 0.000 0.297 96 R C -1.442 174.856 176.300 -0.003 0.000 0.984 96 R CA -0.293 55.805 56.100 -0.003 0.000 0.884 96 R CB 2.215 32.514 30.300 -0.002 0.000 1.182 96 R HN 0.675 nan 8.270 nan 0.000 0.442 97 T N 4.586 119.138 114.554 -0.003 0.000 2.841 97 T HA 0.426 4.775 4.350 -0.001 0.000 0.283 97 T C -1.040 173.659 174.700 -0.002 0.000 1.000 97 T CA -0.697 61.402 62.100 -0.002 0.000 0.977 97 T CB 1.678 70.544 68.868 -0.003 0.000 0.979 97 T HN 0.717 nan 8.240 nan 0.000 0.446 98 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 98 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 98 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 98 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 98 Q HN 0.000 nan 8.270 nan 0.000 0.481