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 1p3p_1_B DATA FIRST_RESID 22 DATA SEQUENCE LRDNIQGITK PAIRRLARRG GIKRISGLIY EETRGVLKVF LENVIRDAVT DATA SEQUENCE YTEHAKRKTV TAMDVVYALK RQGRTLYGFG G 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 22 L HA 0.000 nan 4.340 nan 0.000 0.249 22 L C 0.000 176.870 176.870 0.000 0.000 1.165 22 L CA 0.000 54.840 54.840 0.000 0.000 0.813 22 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 23 R N 0.834 121.335 120.500 0.002 0.000 3.119 23 R HA 0.402 4.742 4.340 0.000 0.000 0.294 23 R C -1.905 174.398 176.300 0.004 0.000 1.267 23 R CA -0.184 55.918 56.100 0.002 0.000 1.078 23 R CB 0.498 30.800 30.300 0.002 0.000 1.320 23 R HN 0.146 nan 8.270 nan 0.000 0.380 24 D N 2.004 122.407 120.400 0.005 0.000 2.278 24 D HA 0.277 4.917 4.640 0.000 0.000 0.245 24 D C 0.144 176.449 176.300 0.009 0.000 1.052 24 D CA -0.358 53.647 54.000 0.007 0.000 0.834 24 D CB 1.356 42.161 40.800 0.008 0.000 1.194 24 D HN 0.451 nan 8.370 nan 0.000 0.481 25 N N 2.916 121.622 118.700 0.010 0.000 2.058 25 N HA -0.165 4.575 4.740 0.000 0.000 0.191 25 N C 1.674 177.192 175.510 0.015 0.000 1.037 25 N CA 0.736 53.792 53.050 0.012 0.000 0.848 25 N CB -0.039 38.455 38.487 0.012 0.000 1.021 25 N HN 0.494 nan 8.380 nan 0.000 0.422 26 I N 2.171 122.752 120.570 0.018 0.000 2.530 26 I HA -0.187 3.983 4.170 0.000 0.000 0.257 26 I C 1.602 177.732 176.117 0.022 0.000 1.179 26 I CA 1.249 62.562 61.300 0.022 0.000 1.440 26 I CB -0.265 37.750 38.000 0.025 0.000 1.087 26 I HN 0.064 nan 8.210 nan 0.000 0.440 27 Q N -0.140 119.670 119.800 0.017 0.000 2.444 27 Q HA 0.136 4.476 4.340 0.000 0.000 0.206 27 Q C 2.046 178.051 176.000 0.008 0.000 0.948 27 Q CA 0.846 56.657 55.803 0.014 0.000 0.946 27 Q CB -0.277 28.467 28.738 0.010 0.000 1.027 27 Q HN 0.607 nan 8.270 nan 0.000 0.513 28 G N 0.460 109.266 108.800 0.010 0.000 2.511 28 G HA2 -0.056 3.904 3.960 0.000 0.000 0.217 28 G HA3 -0.056 3.904 3.960 0.000 0.000 0.217 28 G C 0.819 175.724 174.900 0.008 0.000 1.133 28 G CA -0.145 44.959 45.100 0.007 0.000 0.792 28 G HN 0.183 nan 8.290 nan 0.000 0.539 29 I N 3.535 124.114 120.570 0.015 0.000 2.293 29 I HA 0.120 4.290 4.170 0.000 0.000 0.299 29 I C 1.124 177.253 176.117 0.020 0.000 1.153 29 I CA -0.219 61.093 61.300 0.020 0.000 1.302 29 I CB -0.863 37.154 38.000 0.027 0.000 1.460 29 I HN 0.028 nan 8.210 nan 0.000 0.552 30 T N 2.089 116.647 114.554 0.006 0.000 2.849 30 T HA 0.199 4.549 4.350 0.000 0.000 0.284 30 T C 1.278 175.965 174.700 -0.021 0.000 1.004 30 T CA -0.613 61.478 62.100 -0.014 0.000 1.021 30 T CB 1.892 70.741 68.868 -0.031 0.000 1.013 30 T HN 0.618 nan 8.240 nan 0.000 0.527 31 K N 0.938 121.273 120.400 -0.108 0.000 2.020 31 K HA -0.091 4.229 4.320 0.000 0.000 0.212 31 K C -0.833 175.689 176.600 -0.129 0.000 1.050 31 K CA 1.577 57.707 56.287 -0.262 0.000 0.929 31 K CB -1.393 30.743 32.500 -0.606 0.000 0.714 31 K HN 0.429 nan 8.250 nan 0.000 0.443 32 P HA -0.161 nan 4.420 nan 0.000 0.216 32 P C 0.873 178.173 177.300 0.000 0.000 1.150 32 P CA 2.003 65.076 63.100 -0.044 0.000 0.843 32 P CB -0.057 31.617 31.700 -0.042 0.000 0.787 33 A N -0.860 121.963 122.820 0.005 0.000 1.872 33 A HA -0.130 4.190 4.320 0.000 0.000 0.214 33 A C 2.173 179.782 177.584 0.043 0.000 1.187 33 A CA 1.253 53.301 52.037 0.019 0.000 0.614 33 A CB -1.535 17.473 19.000 0.014 0.000 0.826 33 A HN 0.100 nan 8.150 nan 0.000 0.442 34 I N -0.784 119.833 120.570 0.078 0.000 2.361 34 I HA -0.241 3.929 4.170 0.000 0.000 0.251 34 I C 2.668 178.864 176.117 0.132 0.000 1.133 34 I CA 1.548 62.920 61.300 0.119 0.000 1.413 34 I CB -0.262 37.874 38.000 0.227 0.000 1.073 34 I HN 0.373 nan 8.210 nan 0.000 0.424 35 R N 1.165 121.761 120.500 0.160 0.000 2.075 35 R HA -0.113 4.227 4.340 0.000 0.000 0.232 35 R C 2.458 178.796 176.300 0.064 0.000 1.126 35 R CA 1.164 57.348 56.100 0.140 0.000 0.963 35 R CB -0.055 30.323 30.300 0.130 0.000 0.858 35 R HN 0.256 nan 8.270 nan 0.000 0.435 36 R N 0.325 120.851 120.500 0.043 0.000 2.081 36 R HA -0.113 4.227 4.340 0.000 0.000 0.235 36 R C 2.435 178.744 176.300 0.016 0.000 1.131 36 R CA 1.559 57.673 56.100 0.023 0.000 0.960 36 R CB -0.438 29.871 30.300 0.015 0.000 0.856 36 R HN 0.256 nan 8.270 nan 0.000 0.436 37 L N 0.244 121.476 121.223 0.015 0.000 1.989 37 L HA -0.232 4.108 4.340 0.000 0.000 0.211 37 L C 2.751 179.619 176.870 -0.005 0.000 1.071 37 L CA 1.480 56.320 54.840 -0.001 0.000 0.749 37 L CB -0.720 41.335 42.059 -0.007 0.000 0.890 37 L HN 0.263 nan 8.230 nan 0.000 0.431 38 A N -0.218 122.604 122.820 0.004 0.000 1.927 38 A HA -0.250 4.070 4.320 0.000 0.000 0.220 38 A C 2.370 179.952 177.584 -0.003 0.000 1.185 38 A CA 1.724 53.758 52.037 -0.005 0.000 0.639 38 A CB -0.510 18.492 19.000 0.003 0.000 0.820 38 A HN 0.296 nan 8.150 nan 0.000 0.451 39 R N -0.796 119.708 120.500 0.007 0.000 2.083 39 R HA -0.135 4.205 4.340 0.000 0.000 0.237 39 R C 2.333 178.632 176.300 -0.001 0.000 1.137 39 R CA 1.709 57.812 56.100 0.005 0.000 0.951 39 R CB -0.798 29.509 30.300 0.010 0.000 0.851 39 R HN 0.693 nan 8.270 nan 0.000 0.434 40 R N 0.239 120.737 120.500 -0.003 0.000 2.127 40 R HA -0.097 4.243 4.340 0.000 0.000 0.238 40 R C 1.887 178.180 176.300 -0.011 0.000 1.134 40 R CA 1.651 57.747 56.100 -0.006 0.000 0.975 40 R CB -0.459 29.836 30.300 -0.008 0.000 0.865 40 R HN 0.318 nan 8.270 nan 0.000 0.447 41 G N -1.349 107.443 108.800 -0.015 0.000 2.920 41 G HA2 0.143 4.103 3.960 0.000 0.000 0.208 41 G HA3 0.143 4.103 3.960 0.000 0.000 0.208 41 G C 0.704 175.595 174.900 -0.015 0.000 1.159 41 G CA 0.291 45.380 45.100 -0.019 0.000 0.784 41 G HN 0.541 nan 8.290 nan 0.000 0.535 42 G N -0.184 108.610 108.800 -0.011 0.000 2.149 42 G HA2 -0.256 3.704 3.960 0.000 0.000 0.235 42 G HA3 -0.256 3.704 3.960 0.000 0.000 0.235 42 G C 0.189 175.084 174.900 -0.009 0.000 1.018 42 G CA -0.004 45.091 45.100 -0.009 0.000 0.728 42 G HN 0.463 nan 8.290 nan 0.000 0.508 43 I N 0.050 120.615 120.570 -0.009 0.000 2.342 43 I HA 0.304 4.474 4.170 0.000 0.000 0.291 43 I C 1.331 177.446 176.117 -0.003 0.000 1.010 43 I CA -0.323 60.971 61.300 -0.010 0.000 1.308 43 I CB 1.589 39.578 38.000 -0.018 0.000 1.400 43 I HN 0.155 nan 8.210 nan 0.000 0.488 44 K N 5.710 126.108 120.400 -0.004 0.000 2.244 44 K HA 0.193 4.513 4.320 0.000 0.000 0.200 44 K C 0.711 177.314 176.600 0.006 0.000 1.052 44 K CA 0.388 56.676 56.287 0.002 0.000 0.980 44 K CB 0.555 33.056 32.500 0.000 0.000 0.838 44 K HN 0.503 nan 8.250 nan 0.000 0.481 45 R N 0.695 121.196 120.500 0.000 0.000 2.621 45 R HA 0.425 4.765 4.340 0.000 0.000 0.284 45 R C -1.595 174.701 176.300 -0.007 0.000 0.998 45 R CA -0.508 55.595 56.100 0.005 0.000 0.895 45 R CB 1.351 31.653 30.300 0.003 0.000 1.195 45 R HN 0.026 nan 8.270 nan 0.000 0.450 46 I N 2.528 123.099 120.570 0.002 0.000 2.436 46 I HA 0.217 4.387 4.170 0.000 0.000 0.289 46 I C 0.117 176.209 176.117 -0.041 0.000 1.010 46 I CA -0.748 60.527 61.300 -0.041 0.000 1.098 46 I CB 2.074 40.047 38.000 -0.045 0.000 1.266 46 I HN 0.580 nan 8.210 nan 0.000 0.434 47 S N 3.969 119.619 115.700 -0.082 0.000 2.564 47 S HA 0.183 4.654 4.470 0.000 0.000 0.278 47 S C 1.450 176.004 174.600 -0.077 0.000 1.333 47 S CA 0.146 58.313 58.200 -0.055 0.000 1.048 47 S CB 1.387 64.552 63.200 -0.058 0.000 0.900 47 S HN 0.855 nan 8.310 nan 0.000 0.505 48 G N 3.282 112.103 108.800 0.035 0.000 2.450 48 G HA2 -0.137 3.823 3.960 0.000 0.000 0.220 48 G HA3 -0.137 3.823 3.960 0.000 0.000 0.220 48 G C 1.183 176.133 174.900 0.084 0.000 1.130 48 G CA 0.844 46.030 45.100 0.144 0.000 0.760 48 G HN 0.752 nan 8.290 nan 0.000 0.557 49 L N 0.537 121.756 121.223 -0.006 0.000 2.465 49 L HA 0.038 4.378 4.340 0.000 0.000 0.224 49 L C 2.521 179.335 176.870 -0.092 0.000 1.145 49 L CA -0.211 54.618 54.840 -0.018 0.000 0.834 49 L CB -0.234 41.814 42.059 -0.018 0.000 0.944 49 L HN 0.112 nan 8.230 nan 0.000 0.451 50 I N -0.536 119.887 120.570 -0.244 0.000 2.226 50 I HA -0.297 3.873 4.170 0.000 0.000 0.245 50 I C 2.521 178.432 176.117 -0.343 0.000 1.100 50 I CA 1.801 62.896 61.300 -0.342 0.000 1.374 50 I CB -0.949 36.751 38.000 -0.500 0.000 1.057 50 I HN 0.220 nan 8.210 nan 0.000 0.413 51 Y N 1.227 121.525 120.300 -0.004 0.000 2.128 51 Y HA -0.212 4.338 4.550 0.000 0.000 0.284 51 Y C 2.661 178.560 175.900 -0.002 0.000 1.154 51 Y CA 1.180 59.277 58.100 -0.004 0.000 1.149 51 Y CB -0.849 37.608 38.460 -0.003 0.000 0.976 51 Y HN 0.168 nan 8.280 nan 0.000 0.505 52 E N 0.125 120.396 120.200 0.118 0.000 2.106 52 E HA -0.196 4.154 4.350 0.000 0.000 0.192 52 E C 2.133 178.750 176.600 0.028 0.000 0.984 52 E CA 1.150 57.592 56.400 0.069 0.000 0.806 52 E CB -0.161 29.573 29.700 0.057 0.000 0.750 52 E HN 0.489 nan 8.360 nan 0.000 0.458 53 E N 0.318 120.516 120.200 -0.003 0.000 2.077 53 E HA -0.119 4.231 4.350 0.000 0.000 0.193 53 E C 1.906 178.498 176.600 -0.013 0.000 0.989 53 E CA 1.744 58.134 56.400 -0.016 0.000 0.800 53 E CB -0.170 29.504 29.700 -0.042 0.000 0.746 53 E HN 0.084 nan 8.360 nan 0.000 0.452 54 T N 0.438 114.980 114.554 -0.021 0.000 2.708 54 T HA -0.117 4.233 4.350 0.000 0.000 0.266 54 T C 1.793 176.500 174.700 0.011 0.000 1.037 54 T CA 1.443 63.535 62.100 -0.014 0.000 1.146 54 T CB -0.232 68.626 68.868 -0.016 0.000 0.865 54 T HN 0.196 nan 8.240 nan 0.000 0.435 55 R N 0.617 121.135 120.500 0.030 0.000 2.103 55 R HA -0.079 4.261 4.340 0.000 0.000 0.242 55 R C 2.893 179.213 176.300 0.034 0.000 1.142 55 R CA 1.460 57.581 56.100 0.036 0.000 0.960 55 R CB -0.895 29.431 30.300 0.043 0.000 0.858 55 R HN 0.456 nan 8.270 nan 0.000 0.439 56 G N 0.449 109.266 108.800 0.028 0.000 2.442 56 G HA2 -0.222 3.738 3.960 0.000 0.000 0.219 56 G HA3 -0.222 3.738 3.960 0.000 0.000 0.219 56 G C 1.470 176.392 174.900 0.036 0.000 1.141 56 G CA 0.719 45.836 45.100 0.029 0.000 0.763 56 G HN 0.154 nan 8.290 nan 0.000 0.554 57 V N 0.431 120.364 119.914 0.032 0.000 2.379 57 V HA -0.064 4.056 4.120 0.000 0.000 0.245 57 V C 2.634 178.774 176.094 0.077 0.000 1.044 57 V CA 1.453 63.780 62.300 0.044 0.000 1.036 57 V CB -0.244 31.588 31.823 0.016 0.000 0.664 57 V HN 0.357 nan 8.190 nan 0.000 0.453 58 L N 0.643 121.899 121.223 0.054 0.000 2.042 58 L HA -0.192 4.148 4.340 0.000 0.000 0.210 58 L C 2.376 179.325 176.870 0.132 0.000 1.076 58 L CA 2.193 57.080 54.840 0.078 0.000 0.749 58 L CB -0.885 41.196 42.059 0.037 0.000 0.893 58 L HN 0.274 nan 8.230 nan 0.000 0.432 59 K N -1.132 119.320 120.400 0.087 0.000 2.057 59 K HA -0.131 4.189 4.320 0.000 0.000 0.207 59 K C 1.887 178.534 176.600 0.078 0.000 1.049 59 K CA 1.766 58.097 56.287 0.074 0.000 0.931 59 K CB -0.088 32.440 32.500 0.047 0.000 0.714 59 K HN 0.303 nan 8.250 nan 0.000 0.440 60 V N 1.157 121.120 119.914 0.083 0.000 2.427 60 V HA -0.216 3.904 4.120 0.000 0.000 0.248 60 V C 2.016 178.160 176.094 0.084 0.000 1.051 60 V CA 1.712 64.052 62.300 0.066 0.000 1.048 60 V CB -0.589 31.272 31.823 0.064 0.000 0.666 60 V HN 0.318 nan 8.190 nan 0.000 0.456 61 F N 0.504 120.452 119.950 -0.002 0.000 2.075 61 F HA -0.191 4.336 4.527 0.000 0.000 0.297 61 F C 2.083 177.881 175.800 -0.002 0.000 1.113 61 F CA 1.820 59.818 58.000 -0.002 0.000 1.218 61 F CB -0.260 38.737 39.000 -0.004 0.000 0.984 61 F HN 0.013 nan 8.300 nan 0.000 0.472 62 L N 0.037 121.342 121.223 0.136 0.000 2.046 62 L HA -0.216 4.124 4.340 0.000 0.000 0.208 62 L C 2.375 179.213 176.870 -0.053 0.000 1.077 62 L CA 1.741 56.601 54.840 0.034 0.000 0.747 62 L CB -0.863 41.258 42.059 0.103 0.000 0.896 62 L HN 0.221 nan 8.230 nan 0.000 0.432 63 E N 0.013 120.195 120.200 -0.029 0.000 2.058 63 E HA -0.215 4.135 4.350 0.000 0.000 0.194 63 E C 1.944 178.494 176.600 -0.082 0.000 0.997 63 E CA 1.213 57.589 56.400 -0.040 0.000 0.801 63 E CB -0.229 29.459 29.700 -0.020 0.000 0.746 63 E HN 0.461 nan 8.360 nan 0.000 0.450 64 N N 0.593 119.219 118.700 -0.123 0.000 2.104 64 N HA -0.130 4.610 4.740 0.000 0.000 0.190 64 N C 2.008 177.406 175.510 -0.187 0.000 1.024 64 N CA 1.148 54.107 53.050 -0.152 0.000 0.853 64 N CB -0.185 38.196 38.487 -0.177 0.000 1.008 64 N HN 0.042 nan 8.380 nan 0.000 0.424 65 V N 1.529 121.276 119.914 -0.279 0.000 2.323 65 V HA -0.090 4.030 4.120 0.000 0.000 0.244 65 V C 2.340 178.371 176.094 -0.106 0.000 1.041 65 V CA 0.996 63.155 62.300 -0.235 0.000 1.025 65 V CB -0.355 31.256 31.823 -0.353 0.000 0.656 65 V HN 0.184 nan 8.190 nan 0.000 0.451 66 I N 0.063 120.581 120.570 -0.086 0.000 2.226 66 I HA -0.249 3.921 4.170 0.000 0.000 0.245 66 I C 2.800 178.900 176.117 -0.029 0.000 1.100 66 I CA 1.764 63.042 61.300 -0.037 0.000 1.374 66 I CB -0.466 37.519 38.000 -0.025 0.000 1.057 66 I HN 0.261 nan 8.210 nan 0.000 0.413 67 R N 1.173 121.645 120.500 -0.047 0.000 2.096 67 R HA -0.242 4.098 4.340 0.000 0.000 0.240 67 R C 1.822 178.086 176.300 -0.059 0.000 1.139 67 R CA 2.399 58.470 56.100 -0.048 0.000 0.952 67 R CB -0.255 30.011 30.300 -0.057 0.000 0.854 67 R HN 0.272 nan 8.270 nan 0.000 0.436 68 D N -0.015 120.344 120.400 -0.068 0.000 2.144 68 D HA -0.088 4.552 4.640 0.000 0.000 0.199 68 D C 1.703 177.986 176.300 -0.028 0.000 0.984 68 D CA 1.438 55.378 54.000 -0.100 0.000 0.834 68 D CB -0.196 40.567 40.800 -0.061 0.000 0.955 68 D HN 0.428 nan 8.370 nan 0.000 0.465 69 A N 0.321 123.190 122.820 0.081 0.000 1.873 69 A HA -0.120 4.200 4.320 0.000 0.000 0.215 69 A C 2.466 180.132 177.584 0.137 0.000 1.186 69 A CA 1.120 53.269 52.037 0.186 0.000 0.616 69 A CB -0.771 18.288 19.000 0.099 0.000 0.823 69 A HN 0.138 nan 8.150 nan 0.000 0.442 70 V N -0.093 119.854 119.914 0.055 0.000 2.490 70 V HA -0.223 3.897 4.120 0.000 0.000 0.250 70 V C 2.697 178.811 176.094 0.033 0.000 1.061 70 V CA 2.414 64.740 62.300 0.042 0.000 1.064 70 V CB -1.160 30.672 31.823 0.015 0.000 0.670 70 V HN 0.610 nan 8.190 nan 0.000 0.461 71 T N -1.207 113.330 114.554 -0.028 0.000 2.788 71 T HA -0.185 4.166 4.350 0.000 0.000 0.268 71 T C 1.688 176.363 174.700 -0.043 0.000 1.044 71 T CA 1.610 63.660 62.100 -0.082 0.000 1.139 71 T CB -0.329 68.416 68.868 -0.206 0.000 0.867 71 T HN 0.551 nan 8.240 nan 0.000 0.454 72 Y N 1.154 121.483 120.300 0.049 0.000 2.314 72 Y HA -0.109 4.441 4.550 0.000 0.000 0.293 72 Y C 2.952 178.914 175.900 0.104 0.000 1.129 72 Y CA 0.677 58.820 58.100 0.072 0.000 1.201 72 Y CB -0.305 38.211 38.460 0.093 0.000 0.999 72 Y HN 0.169 nan 8.280 nan 0.000 0.541 73 T N -0.195 114.494 114.554 0.224 0.000 2.701 73 T HA -0.173 4.177 4.350 0.000 0.000 0.263 73 T C 1.551 176.322 174.700 0.118 0.000 1.040 73 T CA 1.618 63.808 62.100 0.149 0.000 1.147 73 T CB -0.249 68.678 68.868 0.098 0.000 0.865 73 T HN 0.392 nan 8.240 nan 0.000 0.426 74 E N 0.066 120.323 120.200 0.094 0.000 2.110 74 E HA -0.199 4.151 4.350 0.000 0.000 0.193 74 E C 2.099 178.745 176.600 0.076 0.000 0.988 74 E CA 1.138 57.576 56.400 0.063 0.000 0.804 74 E CB -0.224 29.501 29.700 0.041 0.000 0.745 74 E HN 0.587 nan 8.360 nan 0.000 0.458 75 H N 0.511 119.604 119.070 0.039 0.000 2.387 75 H HA -0.025 4.531 4.556 0.000 0.000 0.299 75 H C 1.639 176.996 175.328 0.049 0.000 1.090 75 H CA 1.648 57.720 56.048 0.040 0.000 1.332 75 H CB 0.047 29.843 29.762 0.056 0.000 1.386 75 H HN 0.131 nan 8.280 nan 0.000 0.516 76 A N 0.097 123.010 122.820 0.155 0.000 2.259 76 A HA 0.101 4.421 4.320 0.000 0.000 0.208 76 A C 0.623 178.223 177.584 0.027 0.000 1.201 76 A CA 0.422 52.515 52.037 0.092 0.000 0.824 76 A CB -0.332 18.752 19.000 0.139 0.000 0.838 76 A HN 0.566 nan 8.150 nan 0.000 0.485 77 K N -0.791 119.611 120.400 0.003 0.000 3.071 77 K HA -0.194 4.126 4.320 0.000 0.000 0.265 77 K C -0.095 176.513 176.600 0.014 0.000 1.060 77 K CA 0.970 57.254 56.287 -0.006 0.000 0.767 77 K CB -1.284 31.200 32.500 -0.027 0.000 1.241 77 K HN 0.677 nan 8.250 nan 0.000 0.486 78 R N 0.150 120.670 120.500 0.033 0.000 2.797 78 R HA 0.388 4.728 4.340 0.000 0.000 0.251 78 R C 0.628 176.946 176.300 0.030 0.000 1.107 78 R CA -0.884 55.235 56.100 0.033 0.000 1.084 78 R CB 0.698 31.024 30.300 0.045 0.000 1.205 78 R HN 0.016 nan 8.270 nan 0.000 0.515 79 K N 0.036 120.451 120.400 0.025 0.000 2.447 79 K HA 0.188 4.508 4.320 0.000 0.000 0.205 79 K C -0.675 175.939 176.600 0.023 0.000 1.059 79 K CA 0.174 56.474 56.287 0.022 0.000 1.065 79 K CB 1.541 34.051 32.500 0.016 0.000 0.885 79 K HN 0.412 nan 8.250 nan 0.000 0.545 80 T N 1.293 115.864 114.554 0.028 0.000 2.840 80 T HA 0.241 4.591 4.350 0.000 0.000 0.287 80 T C -0.272 174.449 174.700 0.035 0.000 0.991 80 T CA -0.562 61.555 62.100 0.027 0.000 0.964 80 T CB 2.254 71.136 68.868 0.025 0.000 0.954 80 T HN -0.230 nan 8.240 nan 0.000 0.438 81 V N 4.777 124.710 119.914 0.031 0.000 2.479 81 V HA 0.325 4.445 4.120 0.000 0.000 0.281 81 V C 1.140 177.249 176.094 0.024 0.000 1.031 81 V CA -0.399 61.923 62.300 0.036 0.000 1.038 81 V CB 0.363 32.202 31.823 0.026 0.000 0.981 81 V HN 1.070 nan 8.190 nan 0.000 0.478 82 T N 2.193 116.764 114.554 0.028 0.000 2.929 82 T HA 0.609 4.959 4.350 0.000 0.000 0.284 82 T C 1.272 175.958 174.700 -0.023 0.000 1.014 82 T CA -0.104 62.001 62.100 0.009 0.000 1.051 82 T CB 1.865 70.743 68.868 0.018 0.000 1.028 82 T HN 0.710 nan 8.240 nan 0.000 0.485 83 A N 2.340 125.142 122.820 -0.030 0.000 1.958 83 A HA -0.106 4.214 4.320 0.000 0.000 0.221 83 A C 2.305 179.814 177.584 -0.124 0.000 1.178 83 A CA 1.591 53.589 52.037 -0.066 0.000 0.642 83 A CB -0.904 18.110 19.000 0.024 0.000 0.816 83 A HN 0.778 nan 8.150 nan 0.000 0.453 84 M N -0.026 119.482 119.600 -0.153 0.000 2.117 84 M HA -0.120 4.360 4.480 0.000 0.000 0.262 84 M C 1.474 177.532 176.300 -0.404 0.000 1.065 84 M CA 1.405 56.473 55.300 -0.385 0.000 1.114 84 M CB -1.505 30.900 32.600 -0.325 0.000 1.361 84 M HN 0.391 nan 8.290 nan 0.000 0.408 85 D N -0.140 120.205 120.400 -0.092 0.000 2.149 85 D HA -0.111 4.529 4.640 0.000 0.000 0.198 85 D C 2.214 178.541 176.300 0.046 0.000 0.990 85 D CA 1.118 55.156 54.000 0.063 0.000 0.839 85 D CB -0.161 40.726 40.800 0.145 0.000 0.948 85 D HN 0.197 nan 8.370 nan 0.000 0.460 86 V N 0.683 120.575 119.914 -0.036 0.000 2.379 86 V HA -0.168 3.952 4.120 0.000 0.000 0.245 86 V C 2.699 178.755 176.094 -0.065 0.000 1.044 86 V CA 0.825 63.101 62.300 -0.041 0.000 1.036 86 V CB -0.403 31.359 31.823 -0.101 0.000 0.664 86 V HN 0.039 nan 8.190 nan 0.000 0.453 87 V N -0.809 119.010 119.914 -0.158 0.000 2.332 87 V HA -0.306 3.814 4.120 0.000 0.000 0.248 87 V C 2.171 178.215 176.094 -0.083 0.000 1.055 87 V CA 2.209 64.420 62.300 -0.149 0.000 1.038 87 V CB -0.752 30.926 31.823 -0.241 0.000 0.651 87 V HN 0.571 nan 8.190 nan 0.000 0.450 88 Y N -0.061 120.177 120.300 -0.103 0.000 2.242 88 Y HA -0.171 4.379 4.550 0.000 0.000 0.291 88 Y C 2.525 178.442 175.900 0.029 0.000 1.137 88 Y CA 0.776 58.768 58.100 -0.180 0.000 1.181 88 Y CB -0.351 37.712 38.460 -0.663 0.000 0.989 88 Y HN 0.255 nan 8.280 nan 0.000 0.527 89 A N 0.301 123.287 122.820 0.278 0.000 1.898 89 A HA -0.141 4.179 4.320 0.000 0.000 0.216 89 A C 2.158 179.814 177.584 0.120 0.000 1.181 89 A CA 1.252 53.453 52.037 0.274 0.000 0.620 89 A CB -1.005 18.110 19.000 0.192 0.000 0.819 89 A HN 0.448 nan 8.150 nan 0.000 0.442 90 L N -0.599 120.665 121.223 0.068 0.000 2.012 90 L HA -0.230 4.110 4.340 0.000 0.000 0.210 90 L C 2.631 179.543 176.870 0.069 0.000 1.073 90 L CA 2.039 56.905 54.840 0.043 0.000 0.748 90 L CB -0.398 41.687 42.059 0.042 0.000 0.891 90 L HN 0.480 nan 8.230 nan 0.000 0.431 91 K N 0.126 120.584 120.400 0.098 0.000 2.103 91 K HA -0.198 4.122 4.320 0.000 0.000 0.207 91 K C 2.277 178.933 176.600 0.094 0.000 1.048 91 K CA 1.315 57.665 56.287 0.104 0.000 0.930 91 K CB -0.002 32.581 32.500 0.138 0.000 0.716 91 K HN 0.146 nan 8.250 nan 0.000 0.444 92 R N -0.110 120.457 120.500 0.111 0.000 2.081 92 R HA -0.069 4.271 4.340 0.000 0.000 0.235 92 R C 1.994 178.321 176.300 0.046 0.000 1.131 92 R CA 1.288 57.440 56.100 0.087 0.000 0.960 92 R CB -0.064 30.301 30.300 0.108 0.000 0.856 92 R HN 0.303 nan 8.270 nan 0.000 0.436 93 Q N -0.441 119.378 119.800 0.031 0.000 2.515 93 Q HA 0.037 4.377 4.340 0.000 0.000 0.212 93 Q C 0.835 176.851 176.000 0.028 0.000 0.970 93 Q CA 0.870 56.676 55.803 0.005 0.000 0.941 93 Q CB 0.425 29.137 28.738 -0.043 0.000 0.998 93 Q HN 0.575 nan 8.270 nan 0.000 0.518 94 G N 2.021 110.845 108.800 0.040 0.000 2.198 94 G HA2 -0.261 3.699 3.960 0.000 0.000 0.257 94 G HA3 -0.261 3.699 3.960 0.000 0.000 0.257 94 G C 0.204 175.134 174.900 0.050 0.000 1.042 94 G CA 0.057 45.182 45.100 0.042 0.000 0.791 94 G HN 0.205 nan 8.290 nan 0.000 0.502 95 R N 0.369 120.905 120.500 0.060 0.000 2.816 95 R HA 0.196 4.536 4.340 0.000 0.000 0.382 95 R C 0.555 176.891 176.300 0.060 0.000 1.140 95 R CA -0.106 56.042 56.100 0.080 0.000 1.050 95 R CB -0.325 30.063 30.300 0.146 0.000 1.396 95 R HN 0.298 nan 8.270 nan 0.000 0.583 96 T N 2.145 116.723 114.554 0.039 0.000 2.867 96 T HA -0.057 4.293 4.350 0.000 0.000 0.290 96 T C 0.119 174.823 174.700 0.007 0.000 1.025 96 T CA 0.716 62.840 62.100 0.041 0.000 1.146 96 T CB 0.244 69.128 68.868 0.027 0.000 1.024 96 T HN 0.131 nan 8.240 nan 0.000 0.519 97 L N 5.166 126.439 121.223 0.084 0.000 2.356 97 L HA 0.531 4.871 4.340 0.000 0.000 0.277 97 L C -1.422 175.634 176.870 0.311 0.000 0.996 97 L CA -0.786 54.130 54.840 0.126 0.000 0.822 97 L CB 1.069 43.212 42.059 0.141 0.000 1.256 97 L HN 0.445 nan 8.230 nan 0.000 0.413 98 Y N 3.781 124.143 120.300 0.104 0.000 2.320 98 Y HA 0.639 5.189 4.550 0.000 0.000 0.324 98 Y C 1.298 177.228 175.900 0.050 0.000 1.190 98 Y CA -0.841 57.297 58.100 0.063 0.000 1.215 98 Y CB 1.759 40.233 38.460 0.024 0.000 1.221 98 Y HN 0.776 nan 8.280 nan 0.000 0.486 99 G N 1.209 110.064 108.800 0.091 0.000 2.255 99 G HA2 -0.234 3.726 3.960 0.000 0.000 0.196 99 G HA3 -0.234 3.726 3.960 0.000 0.000 0.196 99 G C -0.032 174.576 174.900 -0.487 0.000 0.998 99 G CA -0.404 44.562 45.100 -0.223 0.000 0.656 99 G HN 0.445 nan 8.290 nan 0.000 0.490 100 F N 1.879 121.828 119.950 -0.002 0.000 2.881 100 F HA 0.563 5.090 4.527 0.000 0.000 0.343 100 F C 1.178 176.938 175.800 -0.067 0.000 1.233 100 F CA 0.278 58.260 58.000 -0.031 0.000 1.262 100 F CB 1.152 40.134 39.000 -0.030 0.000 0.980 100 F HN 0.884 nan 8.300 nan 0.000 0.506 101 G N -0.420 108.397 108.800 0.029 0.000 2.663 101 G HA2 0.405 4.365 3.960 0.000 0.000 0.686 101 G HA3 0.405 4.365 3.960 0.000 0.000 0.686 101 G C 0.047 174.919 174.900 -0.048 0.000 1.288 101 G CA -0.431 44.656 45.100 -0.022 0.000 0.836 101 G HN 1.131 nan 8.290 nan 0.000 0.584 102 G N 0.000 108.765 108.800 -0.058 0.000 0.000 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 102 G CA 0.000 45.076 45.100 -0.039 0.000 0.000 102 G HN 0.000 nan 8.290 nan 0.000 0.000