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 3lbl_1_C DATA FIRST_RESID 19 DATA SEQUENCE IPASEQETLV RPKPLLLKLL KSVGAQKDTY TMKEVLFYLG QYIMTKRLYD DATA SEQUENCE EXQQHIVYCS NDLLGDLFGV PSFSVKEHRK IYTMIYRNLV VV 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 19 I HA 0.000 nan 4.170 nan 0.000 0.288 19 I C 0.000 176.074 176.117 -0.072 0.000 1.063 19 I CA 0.000 61.252 61.300 -0.081 0.000 1.566 19 I CB 0.000 37.952 38.000 -0.080 0.000 1.214 20 P HA 0.191 nan 4.420 nan 0.000 0.264 20 P C 0.769 178.044 177.300 -0.042 0.000 1.183 20 P CA -0.096 62.968 63.100 -0.061 0.000 0.763 20 P CB 0.948 32.606 31.700 -0.069 0.000 0.807 21 A N 2.647 125.461 122.820 -0.011 0.000 1.978 21 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 21 A C 2.110 179.707 177.584 0.021 0.000 1.170 21 A CA 1.922 53.967 52.037 0.013 0.000 0.636 21 A CB -1.257 17.753 19.000 0.016 0.000 0.810 21 A HN 0.646 nan 8.150 nan 0.000 0.448 22 S N -0.526 115.180 115.700 0.010 0.000 2.474 22 S HA -0.119 4.351 4.470 -0.000 0.000 0.235 22 S C 1.486 176.110 174.600 0.041 0.000 0.997 22 S CA 1.022 59.236 58.200 0.023 0.000 0.949 22 S CB -0.291 62.917 63.200 0.013 0.000 0.766 22 S HN 0.536 nan 8.310 nan 0.000 0.517 23 E N 2.273 122.486 120.200 0.021 0.000 2.097 23 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 23 E C 2.363 179.072 176.600 0.182 0.000 1.000 23 E CA 1.764 58.197 56.400 0.054 0.000 0.804 23 E CB -0.439 29.160 29.700 -0.169 0.000 0.740 23 E HN 1.014 nan 8.360 nan 0.000 0.454 24 Q N 0.284 120.186 119.800 0.170 0.000 2.364 24 Q HA -0.115 4.224 4.340 -0.000 0.000 0.207 24 Q C 1.109 177.174 176.000 0.108 0.000 0.970 24 Q CA 1.155 57.056 55.803 0.163 0.000 0.888 24 Q CB -0.125 28.688 28.738 0.125 0.000 0.951 24 Q HN 0.294 nan 8.270 nan 0.000 0.469 25 E N 0.976 121.230 120.200 0.090 0.000 2.474 25 E HA 0.062 4.412 4.350 -0.000 0.000 0.194 25 E C -0.221 176.425 176.600 0.076 0.000 1.041 25 E CA 0.095 56.536 56.400 0.069 0.000 0.874 25 E CB 0.436 30.166 29.700 0.050 0.000 0.914 25 E HN 0.244 nan 8.360 nan 0.000 0.498 26 T N 2.076 116.691 114.554 0.102 0.000 2.902 26 T HA 0.077 4.426 4.350 -0.000 0.000 0.301 26 T C 0.236 174.988 174.700 0.087 0.000 1.012 26 T CA 0.265 62.431 62.100 0.109 0.000 1.151 26 T CB 0.421 69.394 68.868 0.175 0.000 0.946 26 T HN 0.044 nan 8.240 nan 0.000 0.542 27 L N 4.235 125.504 121.223 0.075 0.000 2.292 27 L HA 0.682 5.022 4.340 -0.000 0.000 0.284 27 L C 0.195 177.104 176.870 0.065 0.000 1.065 27 L CA -0.798 54.082 54.840 0.066 0.000 0.806 27 L CB 0.963 43.051 42.059 0.048 0.000 1.175 27 L HN 0.460 nan 8.230 nan 0.000 0.431 28 V N 0.747 120.704 119.914 0.071 0.000 3.049 28 V HA 0.597 4.717 4.120 -0.000 0.000 0.309 28 V C -0.690 175.458 176.094 0.090 0.000 1.148 28 V CA -1.003 61.329 62.300 0.054 0.000 0.990 28 V CB 2.214 34.028 31.823 -0.015 0.000 1.039 28 V HN 0.725 nan 8.190 nan 0.000 0.430 29 R N 2.675 123.215 120.500 0.066 0.000 2.272 29 R HA 0.489 4.829 4.340 -0.000 0.000 0.323 29 R C -2.803 173.532 176.300 0.058 0.000 1.002 29 R CA -1.738 54.409 56.100 0.078 0.000 0.900 29 R CB 1.867 32.197 30.300 0.049 0.000 1.151 29 R HN 0.555 nan 8.270 nan 0.000 0.507 30 P HA -0.039 nan 4.420 nan 0.000 0.266 30 P C -0.451 176.856 177.300 0.012 0.000 1.195 30 P CA 0.158 63.265 63.100 0.011 0.000 0.768 30 P CB 0.676 32.363 31.700 -0.022 0.000 0.838 31 K N 4.686 125.083 120.400 -0.005 0.000 2.149 31 K HA 0.105 4.425 4.320 -0.000 0.000 0.245 31 K C -1.512 175.080 176.600 -0.014 0.000 1.024 31 K CA -1.251 55.035 56.287 -0.002 0.000 0.899 31 K CB -0.514 31.986 32.500 -0.000 0.000 1.038 31 K HN 0.272 nan 8.250 nan 0.000 0.496 32 P HA -0.209 nan 4.420 nan 0.000 0.216 32 P C 1.148 178.427 177.300 -0.034 0.000 1.153 32 P CA 0.999 64.089 63.100 -0.016 0.000 0.858 32 P CB 0.162 31.856 31.700 -0.010 0.000 0.789 33 L N -1.051 120.147 121.223 -0.040 0.000 2.056 33 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 33 L C 2.122 178.929 176.870 -0.105 0.000 1.078 33 L CA 1.643 56.445 54.840 -0.063 0.000 0.749 33 L CB -1.592 40.435 42.059 -0.054 0.000 0.901 33 L HN -0.134 nan 8.230 nan 0.000 0.433 34 L N -0.874 120.288 121.223 -0.101 0.000 2.046 34 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 34 L C 2.360 179.137 176.870 -0.156 0.000 1.077 34 L CA 1.751 56.503 54.840 -0.146 0.000 0.747 34 L CB -0.789 41.202 42.059 -0.113 0.000 0.896 34 L HN 0.310 nan 8.230 nan 0.000 0.432 35 L N -0.330 120.833 121.223 -0.100 0.000 2.042 35 L HA -0.293 4.047 4.340 -0.000 0.000 0.210 35 L C 2.691 179.508 176.870 -0.089 0.000 1.076 35 L CA 2.095 56.889 54.840 -0.077 0.000 0.749 35 L CB -0.457 41.595 42.059 -0.012 0.000 0.893 35 L HN 0.456 nan 8.230 nan 0.000 0.432 36 K N 0.109 120.460 120.400 -0.082 0.000 2.063 36 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 36 K C 2.103 178.644 176.600 -0.099 0.000 1.048 36 K CA 1.310 57.555 56.287 -0.071 0.000 0.928 36 K CB -0.058 32.408 32.500 -0.057 0.000 0.713 36 K HN 0.306 nan 8.250 nan 0.000 0.442 37 L N 0.954 122.070 121.223 -0.180 0.000 2.046 37 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 37 L C 2.492 179.245 176.870 -0.196 0.000 1.077 37 L CA 1.118 55.787 54.840 -0.284 0.000 0.747 37 L CB -0.539 41.178 42.059 -0.569 0.000 0.896 37 L HN 0.269 nan 8.230 nan 0.000 0.432 38 L N -0.236 120.857 121.223 -0.216 0.000 2.046 38 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 38 L C 2.603 179.339 176.870 -0.225 0.000 1.077 38 L CA 1.452 56.145 54.840 -0.245 0.000 0.747 38 L CB -0.546 41.277 42.059 -0.393 0.000 0.896 38 L HN 0.236 nan 8.230 nan 0.000 0.432 39 K N 0.029 120.342 120.400 -0.145 0.000 2.211 39 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 39 K C 2.295 178.864 176.600 -0.052 0.000 1.050 39 K CA 1.441 57.671 56.287 -0.095 0.000 0.945 39 K CB -0.149 32.323 32.500 -0.047 0.000 0.732 39 K HN 0.370 nan 8.250 nan 0.000 0.451 40 S N 0.800 116.489 115.700 -0.018 0.000 2.442 40 S HA -0.077 4.392 4.470 -0.000 0.000 0.236 40 S C 1.669 176.300 174.600 0.051 0.000 1.007 40 S CA 1.028 59.251 58.200 0.038 0.000 0.965 40 S CB -0.341 62.923 63.200 0.108 0.000 0.773 40 S HN 0.157 nan 8.310 nan 0.000 0.504 41 V N -3.187 116.752 119.914 0.041 0.000 3.121 41 V HA 0.798 4.918 4.120 -0.000 0.000 0.344 41 V C 1.180 177.305 176.094 0.052 0.000 1.390 41 V CA -0.102 62.239 62.300 0.068 0.000 1.177 41 V CB -0.696 31.203 31.823 0.128 0.000 1.163 41 V HN 0.682 nan 8.190 nan 0.000 0.484 42 G N -0.213 108.573 108.800 -0.023 0.000 2.184 42 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.206 42 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.206 42 G C 0.464 175.294 174.900 -0.115 0.000 0.995 42 G CA 0.029 45.121 45.100 -0.014 0.000 0.651 42 G HN 1.620 nan 8.290 nan 0.000 0.511 43 A N -0.083 122.515 122.820 -0.370 0.000 2.483 43 A HA 0.570 4.890 4.320 -0.000 0.000 0.238 43 A C 1.042 178.563 177.584 -0.106 0.000 1.070 43 A CA 1.476 53.251 52.037 -0.438 0.000 0.770 43 A CB 0.506 19.080 19.000 -0.710 0.000 1.008 43 A HN 0.968 nan 8.150 nan 0.000 0.497 44 Q N 0.835 120.623 119.800 -0.020 0.000 2.214 44 Q HA 0.171 4.511 4.340 -0.000 0.000 0.229 44 Q C 0.346 176.329 176.000 -0.029 0.000 0.835 44 Q CA 0.505 56.300 55.803 -0.013 0.000 0.953 44 Q CB 0.419 29.150 28.738 -0.012 0.000 1.131 44 Q HN 0.811 nan 8.270 nan 0.000 0.501 45 K N 0.425 120.785 120.400 -0.066 0.000 2.210 45 K HA 0.378 4.697 4.320 -0.000 0.000 0.236 45 K C -0.197 176.293 176.600 -0.183 0.000 1.016 45 K CA -0.537 55.591 56.287 -0.265 0.000 0.913 45 K CB 0.846 32.969 32.500 -0.628 0.000 1.141 45 K HN -0.056 nan 8.250 nan 0.000 0.462 46 D N 0.025 120.303 120.400 -0.204 0.000 2.449 46 D HA -0.011 4.629 4.640 -0.000 0.000 0.210 46 D C 0.048 176.327 176.300 -0.034 0.000 1.094 46 D CA 0.633 54.615 54.000 -0.030 0.000 0.846 46 D CB 0.807 41.594 40.800 -0.021 0.000 1.003 46 D HN 0.609 nan 8.370 nan 0.000 0.504 47 T N -1.727 112.661 114.554 -0.277 0.000 2.886 47 T HA 0.635 4.985 4.350 -0.000 0.000 0.292 47 T C -1.190 173.284 174.700 -0.376 0.000 1.012 47 T CA -0.597 61.415 62.100 -0.147 0.000 0.982 47 T CB 1.871 70.686 68.868 -0.089 0.000 1.018 47 T HN -0.157 nan 8.240 nan 0.000 0.451 48 Y N 0.337 120.648 120.300 0.018 0.000 2.615 48 Y HA 0.601 5.151 4.550 0.000 0.000 0.341 48 Y C 0.800 176.717 175.900 0.028 0.000 1.089 48 Y CA -1.011 57.112 58.100 0.039 0.000 1.049 48 Y CB 2.030 40.525 38.460 0.058 0.000 1.296 48 Y HN 0.972 nan 8.280 nan 0.000 0.470 49 T N -1.302 113.379 114.554 0.212 0.000 2.882 49 T HA 0.150 4.500 4.350 -0.000 0.000 0.287 49 T C 1.057 175.830 174.700 0.122 0.000 1.014 49 T CA -0.734 61.446 62.100 0.133 0.000 1.049 49 T CB 0.708 69.632 68.868 0.094 0.000 1.001 49 T HN 0.605 nan 8.240 nan 0.000 0.525 50 M N 0.624 120.269 119.600 0.075 0.000 2.213 50 M HA -0.025 4.455 4.480 -0.000 0.000 0.263 50 M C 2.221 178.533 176.300 0.021 0.000 1.062 50 M CA 1.520 56.835 55.300 0.025 0.000 1.105 50 M CB -1.230 31.415 32.600 0.074 0.000 1.385 50 M HN 0.884 nan 8.290 nan 0.000 0.417 51 K N 0.640 121.072 120.400 0.054 0.000 2.044 51 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 51 K C 1.716 178.334 176.600 0.030 0.000 1.049 51 K CA 1.787 58.095 56.287 0.035 0.000 0.927 51 K CB 0.011 32.526 32.500 0.025 0.000 0.713 51 K HN 0.384 nan 8.250 nan 0.000 0.443 52 E N -0.067 120.173 120.200 0.066 0.000 2.051 52 E HA -0.166 4.183 4.350 -0.000 0.000 0.192 52 E C 2.031 178.699 176.600 0.114 0.000 0.991 52 E CA 1.425 57.889 56.400 0.107 0.000 0.799 52 E CB 0.026 29.946 29.700 0.367 0.000 0.748 52 E HN 0.109 nan 8.360 nan 0.000 0.449 53 V N 1.515 121.453 119.914 0.040 0.000 2.287 53 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 53 V C 2.344 178.397 176.094 -0.068 0.000 1.053 53 V CA 1.568 63.825 62.300 -0.073 0.000 1.027 53 V CB -0.466 31.266 31.823 -0.151 0.000 0.646 53 V HN 0.258 nan 8.190 nan 0.000 0.447 54 L N -1.281 119.889 121.223 -0.089 0.000 2.046 54 L HA -0.196 4.143 4.340 -0.000 0.000 0.208 54 L C 2.360 179.191 176.870 -0.064 0.000 1.077 54 L CA 1.881 56.653 54.840 -0.112 0.000 0.747 54 L CB -0.614 41.361 42.059 -0.141 0.000 0.896 54 L HN 0.376 nan 8.230 nan 0.000 0.432 55 F N -0.182 119.661 119.950 -0.179 0.000 2.075 55 F HA -0.279 4.248 4.527 -0.000 0.000 0.297 55 F C 2.338 178.016 175.800 -0.204 0.000 1.113 55 F CA 1.569 59.428 58.000 -0.235 0.000 1.218 55 F CB -0.448 38.321 39.000 -0.385 0.000 0.984 55 F HN -0.063 nan 8.300 nan 0.000 0.472 56 Y N 0.415 120.668 120.300 -0.079 0.000 2.242 56 Y HA -0.157 4.393 4.550 -0.000 0.000 0.291 56 Y C 2.405 178.191 175.900 -0.190 0.000 1.137 56 Y CA 1.400 59.398 58.100 -0.171 0.000 1.181 56 Y CB -1.033 37.392 38.460 -0.059 0.000 0.989 56 Y HN 0.079 nan 8.280 nan 0.000 0.527 57 L N -0.937 120.266 121.223 -0.033 0.000 2.042 57 L HA -0.203 4.136 4.340 -0.000 0.000 0.210 57 L C 2.677 179.523 176.870 -0.039 0.000 1.076 57 L CA 1.455 56.259 54.840 -0.060 0.000 0.749 57 L CB -1.111 40.897 42.059 -0.085 0.000 0.893 57 L HN 0.333 nan 8.230 nan 0.000 0.432 58 G N -1.219 107.498 108.800 -0.137 0.000 2.440 58 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 58 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 58 G C 1.503 176.287 174.900 -0.193 0.000 1.154 58 G CA 0.248 45.246 45.100 -0.170 0.000 0.767 58 G HN 0.286 nan 8.290 nan 0.000 0.552 59 Q N -0.570 119.038 119.800 -0.320 0.000 2.084 59 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 59 Q C 2.178 178.144 176.000 -0.057 0.000 0.978 59 Q CA 1.210 56.865 55.803 -0.246 0.000 0.844 59 Q CB -0.459 28.097 28.738 -0.304 0.000 0.898 59 Q HN 0.693 nan 8.270 nan 0.000 0.426 60 Y N 1.077 121.307 120.300 -0.118 0.000 2.145 60 Y HA -0.210 4.339 4.550 -0.000 0.000 0.286 60 Y C 2.156 178.019 175.900 -0.062 0.000 1.145 60 Y CA 1.420 59.474 58.100 -0.078 0.000 1.148 60 Y CB -0.289 38.120 38.460 -0.085 0.000 0.981 60 Y HN -0.016 nan 8.280 nan 0.000 0.507 61 I N -0.268 120.368 120.570 0.109 0.000 2.163 61 I HA -0.365 3.805 4.170 -0.000 0.000 0.243 61 I C 2.694 178.803 176.117 -0.013 0.000 1.085 61 I CA 1.651 62.980 61.300 0.048 0.000 1.347 61 I CB -0.419 37.619 38.000 0.063 0.000 1.044 61 I HN 0.393 nan 8.210 nan 0.000 0.408 62 M N 0.913 120.496 119.600 -0.028 0.000 2.077 62 M HA -0.179 4.301 4.480 -0.000 0.000 0.261 62 M C 2.601 178.874 176.300 -0.044 0.000 1.070 62 M CA 2.743 58.036 55.300 -0.013 0.000 1.125 62 M CB -0.862 31.719 32.600 -0.031 0.000 1.339 62 M HN 0.400 nan 8.290 nan 0.000 0.409 63 T N -1.616 112.887 114.554 -0.085 0.000 2.867 63 T HA -0.100 4.250 4.350 -0.000 0.000 0.268 63 T C 1.609 176.231 174.700 -0.131 0.000 1.057 63 T CA 1.138 63.181 62.100 -0.094 0.000 1.136 63 T CB -0.380 68.432 68.868 -0.093 0.000 0.874 63 T HN 0.484 nan 8.240 nan 0.000 0.466 64 K N 0.638 120.916 120.400 -0.203 0.000 2.417 64 K HA 0.277 4.596 4.320 -0.000 0.000 0.196 64 K C 0.137 176.668 176.600 -0.116 0.000 1.023 64 K CA -0.312 55.846 56.287 -0.214 0.000 1.122 64 K CB 0.187 32.446 32.500 -0.402 0.000 0.850 64 K HN 0.266 nan 8.250 nan 0.000 0.521 65 R N 0.600 121.061 120.500 -0.066 0.000 3.422 65 R HA -0.172 4.167 4.340 -0.000 0.000 0.267 65 R C 0.511 176.816 176.300 0.009 0.000 1.074 65 R CA 0.150 56.238 56.100 -0.020 0.000 0.718 65 R CB -2.311 27.968 30.300 -0.035 0.000 1.157 65 R HN 0.247 nan 8.270 nan 0.000 0.440 66 L N -0.843 120.401 121.223 0.035 0.000 2.492 66 L HA 0.053 4.392 4.340 -0.000 0.000 0.223 66 L C 0.849 177.818 176.870 0.165 0.000 1.132 66 L CA 0.413 55.304 54.840 0.084 0.000 0.850 66 L CB -0.069 42.031 42.059 0.069 0.000 0.966 66 L HN 0.201 nan 8.230 nan 0.000 0.454 67 Y N 1.429 121.731 120.300 0.003 0.000 2.341 67 Y HA 0.431 4.981 4.550 -0.000 0.000 0.337 67 Y C -0.278 175.634 175.900 0.021 0.000 1.014 67 Y CA -1.447 56.651 58.100 -0.004 0.000 1.111 67 Y CB 1.095 39.543 38.460 -0.020 0.000 1.194 67 Y HN -0.014 nan 8.280 nan 0.000 0.462 68 D N 5.304 125.419 120.400 -0.475 0.000 2.446 68 D HA 0.343 4.982 4.640 -0.000 0.000 0.251 68 D C -0.093 175.751 176.300 -0.760 0.000 1.137 68 D CA -0.616 53.105 54.000 -0.465 0.000 0.890 68 D CB 0.756 41.513 40.800 -0.073 0.000 1.071 68 D HN 0.773 nan 8.370 nan 0.000 0.528 72 Q N -0.138 119.650 119.800 -0.020 0.000 2.480 72 Q HA -0.241 4.099 4.340 -0.000 0.000 0.265 72 Q C -0.994 175.141 176.000 0.224 0.000 1.072 72 Q CA 1.217 57.085 55.803 0.108 0.000 1.018 72 Q CB -1.633 27.163 28.738 0.097 0.000 1.433 72 Q HN 0.751 nan 8.270 nan 0.000 0.513 73 H N -2.550 116.545 119.070 0.040 0.000 2.672 73 H HA -0.168 4.388 4.556 -0.000 0.000 0.325 73 H C -0.394 175.044 175.328 0.184 0.000 1.158 73 H CA 1.274 57.422 56.048 0.166 0.000 1.134 73 H CB -1.557 28.347 29.762 0.237 0.000 1.553 73 H HN 0.393 nan 8.280 nan 0.000 0.419 74 I N 0.289 120.907 120.570 0.079 0.000 2.412 74 I HA 0.320 4.490 4.170 -0.000 0.000 0.296 74 I C 0.312 176.277 176.117 -0.254 0.000 0.987 74 I CA -1.112 60.084 61.300 -0.174 0.000 1.180 74 I CB 1.778 39.542 38.000 -0.394 0.000 1.340 74 I HN -0.024 nan 8.210 nan 0.000 0.455 75 V N 6.630 126.225 119.914 -0.531 0.000 2.407 75 V HA 0.222 4.342 4.120 -0.000 0.000 0.278 75 V C -0.847 174.869 176.094 -0.630 0.000 1.037 75 V CA -0.427 61.562 62.300 -0.519 0.000 0.900 75 V CB 0.784 32.067 31.823 -0.900 0.000 0.983 75 V HN 0.385 nan 8.190 nan 0.000 0.459 76 Y N 3.743 123.977 120.300 -0.111 0.000 2.342 76 Y HA 0.418 4.968 4.550 -0.000 0.000 0.338 76 Y C 0.877 176.777 175.900 -0.001 0.000 0.965 76 Y CA -0.772 57.302 58.100 -0.044 0.000 1.159 76 Y CB 1.272 39.712 38.460 -0.033 0.000 1.157 76 Y HN 0.801 nan 8.280 nan 0.000 0.486 77 C N -1.850 117.538 119.300 0.147 0.000 3.486 77 C HA 0.201 4.661 4.460 -0.000 0.000 0.264 77 C C 1.747 176.814 174.990 0.128 0.000 1.756 77 C CA -0.043 59.059 59.018 0.140 0.000 1.764 77 C CB -1.111 26.727 27.740 0.163 0.000 3.238 77 C HN 0.821 nan 8.230 nan 0.000 0.524 78 S N 0.635 116.415 115.700 0.133 0.000 2.447 78 S HA 0.022 4.492 4.470 -0.000 0.000 0.233 78 S C 1.016 175.663 174.600 0.078 0.000 1.006 78 S CA 1.698 59.962 58.200 0.107 0.000 0.957 78 S CB -0.940 62.326 63.200 0.110 0.000 0.773 78 S HN 1.025 nan 8.310 nan 0.000 0.507 79 N N 0.506 119.249 118.700 0.072 0.000 2.538 79 N HA 0.395 5.135 4.740 -0.000 0.000 0.291 79 N C -0.587 174.954 175.510 0.052 0.000 1.323 79 N CA -0.271 52.809 53.050 0.050 0.000 0.934 79 N CB 0.055 38.563 38.487 0.035 0.000 1.255 79 N HN 0.559 nan 8.380 nan 0.000 0.509 80 D N -1.470 118.969 120.400 0.065 0.000 2.655 80 D HA 0.431 5.071 4.640 -0.000 0.000 0.229 80 D C 1.350 177.691 176.300 0.067 0.000 1.229 80 D CA -0.040 54.009 54.000 0.081 0.000 0.807 80 D CB 1.816 42.684 40.800 0.113 0.000 1.514 80 D HN 0.137 nan 8.370 nan 0.000 0.444 81 L N 2.189 123.455 121.223 0.072 0.000 2.127 81 L HA -0.120 4.220 4.340 -0.000 0.000 0.211 81 L C 2.508 179.329 176.870 -0.082 0.000 1.089 81 L CA 1.976 56.818 54.840 0.003 0.000 0.757 81 L CB -1.446 40.610 42.059 -0.004 0.000 0.899 81 L HN 0.579 nan 8.230 nan 0.000 0.434 82 L N 0.966 122.133 121.223 -0.094 0.000 2.042 82 L HA 0.002 4.342 4.340 -0.000 0.000 0.210 82 L C 2.695 179.447 176.870 -0.197 0.000 1.076 82 L CA 2.147 56.819 54.840 -0.280 0.000 0.749 82 L CB -1.212 40.740 42.059 -0.179 0.000 0.893 82 L HN 0.325 nan 8.230 nan 0.000 0.432 83 G N -1.147 107.648 108.800 -0.009 0.000 2.418 83 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 83 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 83 G C 1.272 176.208 174.900 0.060 0.000 1.158 83 G CA 0.860 46.003 45.100 0.072 0.000 0.771 83 G HN 0.443 nan 8.290 nan 0.000 0.545 84 D N 0.110 120.523 120.400 0.021 0.000 2.117 84 D HA -0.078 4.562 4.640 -0.000 0.000 0.198 84 D C 2.399 178.712 176.300 0.021 0.000 0.982 84 D CA 0.501 54.514 54.000 0.021 0.000 0.828 84 D CB -0.269 40.533 40.800 0.005 0.000 0.967 84 D HN 0.255 nan 8.370 nan 0.000 0.464 85 L N -0.084 121.123 121.223 -0.026 0.000 1.994 85 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 85 L C 1.956 178.942 176.870 0.195 0.000 1.071 85 L CA 1.529 56.369 54.840 0.000 0.000 0.745 85 L CB -0.371 41.589 42.059 -0.167 0.000 0.892 85 L HN -0.106 nan 8.230 nan 0.000 0.431 86 F N 0.186 120.104 119.950 -0.053 0.000 2.512 86 F HA 0.304 4.831 4.527 -0.000 0.000 0.296 86 F C 2.044 177.821 175.800 -0.038 0.000 1.110 86 F CA 0.392 58.346 58.000 -0.076 0.000 1.446 86 F CB -1.089 37.838 39.000 -0.122 0.000 1.092 86 F HN 0.265 nan 8.300 nan 0.000 0.554 87 G N 0.832 109.741 108.800 0.182 0.000 2.147 87 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.244 87 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.244 87 G C -0.037 174.930 174.900 0.111 0.000 1.005 87 G CA 0.362 45.527 45.100 0.109 0.000 0.713 87 G HN 0.607 nan 8.290 nan 0.000 0.515 88 V N -3.826 116.186 119.914 0.163 0.000 2.962 88 V HA 0.909 5.029 4.120 -0.000 0.000 0.313 88 V C -1.362 174.843 176.094 0.185 0.000 1.099 88 V CA -1.352 61.046 62.300 0.164 0.000 0.971 88 V CB 2.126 34.062 31.823 0.189 0.000 1.028 88 V HN -0.033 nan 8.190 nan 0.000 0.430 89 P HA 0.149 nan 4.420 nan 0.000 0.235 89 P C 0.372 177.758 177.300 0.143 0.000 1.177 89 P CA 1.049 64.234 63.100 0.143 0.000 0.785 89 P CB 0.433 32.204 31.700 0.118 0.000 0.885 90 S N -0.639 115.143 115.700 0.136 0.000 2.611 90 S HA 0.707 5.177 4.470 -0.000 0.000 0.268 90 S C -1.227 173.464 174.600 0.152 0.000 1.156 90 S CA -0.865 57.327 58.200 -0.014 0.000 0.817 90 S CB 1.133 64.183 63.200 -0.251 0.000 1.122 90 S HN 0.116 nan 8.310 nan 0.000 0.466 91 F N -1.590 118.319 119.950 -0.069 0.000 2.719 91 F HA 0.811 5.338 4.527 -0.000 0.000 0.309 91 F C -0.611 175.183 175.800 -0.010 0.000 1.138 91 F CA -0.836 57.158 58.000 -0.011 0.000 0.943 91 F CB 1.197 40.227 39.000 0.049 0.000 1.304 91 F HN 0.732 nan 8.300 nan 0.000 0.445 92 S N 1.046 116.859 115.700 0.188 0.000 2.513 92 S HA 0.388 4.858 4.470 -0.000 0.000 0.276 92 S C 0.997 175.755 174.600 0.263 0.000 1.254 92 S CA -0.156 58.125 58.200 0.135 0.000 1.053 92 S CB 1.207 64.483 63.200 0.126 0.000 0.958 92 S HN 1.482 nan 8.310 nan 0.000 0.491 93 V N 3.392 123.422 119.914 0.193 0.000 2.913 93 V HA -0.011 4.108 4.120 -0.000 0.000 0.260 93 V C 1.920 178.185 176.094 0.285 0.000 1.098 93 V CA 1.373 63.809 62.300 0.228 0.000 1.121 93 V CB -1.180 30.672 31.823 0.049 0.000 0.714 93 V HN 0.694 nan 8.190 nan 0.000 0.487 94 K N -0.298 120.210 120.400 0.180 0.000 2.366 94 K HA 0.140 4.459 4.320 -0.000 0.000 0.198 94 K C 1.065 177.709 176.600 0.073 0.000 1.044 94 K CA 0.692 57.009 56.287 0.050 0.000 0.973 94 K CB -0.561 31.919 32.500 -0.034 0.000 0.767 94 K HN 0.824 nan 8.250 nan 0.000 0.475 95 E N 0.888 121.202 120.200 0.190 0.000 2.110 95 E HA 0.086 4.436 4.350 -0.000 0.000 0.300 95 E C 0.345 177.089 176.600 0.240 0.000 1.278 95 E CA -0.108 56.388 56.400 0.159 0.000 1.365 95 E CB -0.209 29.570 29.700 0.132 0.000 1.283 95 E HN 0.579 nan 8.360 nan 0.000 0.490 96 H N -0.193 118.922 119.070 0.075 0.000 2.421 96 H HA -0.133 4.423 4.556 -0.000 0.000 0.298 96 H C 2.426 177.850 175.328 0.160 0.000 1.087 96 H CA 0.551 56.672 56.048 0.121 0.000 1.330 96 H CB 0.441 30.287 29.762 0.139 0.000 1.388 96 H HN 0.065 nan 8.280 nan 0.000 0.526 97 R N 1.000 121.625 120.500 0.210 0.000 2.073 97 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 97 R C 2.609 178.957 176.300 0.080 0.000 1.134 97 R CA 1.462 57.634 56.100 0.120 0.000 0.952 97 R CB -0.373 29.953 30.300 0.043 0.000 0.850 97 R HN 0.228 nan 8.270 nan 0.000 0.433 98 K N 0.099 120.519 120.400 0.033 0.000 2.057 98 K HA 0.055 4.375 4.320 -0.000 0.000 0.207 98 K C 2.227 178.726 176.600 -0.168 0.000 1.049 98 K CA 1.706 57.960 56.287 -0.055 0.000 0.931 98 K CB -0.687 31.784 32.500 -0.049 0.000 0.714 98 K HN 0.530 nan 8.250 nan 0.000 0.440 99 I N -0.889 119.588 120.570 -0.155 0.000 2.226 99 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 99 I C 2.219 178.165 176.117 -0.283 0.000 1.100 99 I CA 1.606 62.696 61.300 -0.351 0.000 1.374 99 I CB -0.349 37.515 38.000 -0.228 0.000 1.057 99 I HN 0.202 nan 8.210 nan 0.000 0.413 100 Y N 1.138 121.370 120.300 -0.114 0.000 2.128 100 Y HA -0.312 4.237 4.550 -0.000 0.000 0.284 100 Y C 2.885 178.828 175.900 0.072 0.000 1.154 100 Y CA 2.203 60.317 58.100 0.023 0.000 1.149 100 Y CB -0.682 37.841 38.460 0.105 0.000 0.976 100 Y HN 0.125 nan 8.280 nan 0.000 0.505 101 T N 0.104 114.725 114.554 0.111 0.000 2.684 101 T HA -0.257 4.093 4.350 -0.000 0.000 0.267 101 T C 1.910 176.559 174.700 -0.085 0.000 1.036 101 T CA 1.840 63.953 62.100 0.021 0.000 1.148 101 T CB -0.347 68.493 68.868 -0.048 0.000 0.863 101 T HN 0.310 nan 8.240 nan 0.000 0.436 102 M N 0.088 119.494 119.600 -0.323 0.000 2.175 102 M HA 0.020 4.500 4.480 -0.000 0.000 0.264 102 M C 2.217 178.276 176.300 -0.403 0.000 1.063 102 M CA 1.497 56.460 55.300 -0.561 0.000 1.119 102 M CB -0.555 31.253 32.600 -1.321 0.000 1.377 102 M HN 0.226 nan 8.290 nan 0.000 0.415 103 I N -1.211 119.160 120.570 -0.331 0.000 2.202 103 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 103 I C 2.151 178.223 176.117 -0.075 0.000 1.091 103 I CA 1.515 62.742 61.300 -0.121 0.000 1.368 103 I CB -0.465 37.408 38.000 -0.211 0.000 1.058 103 I HN 0.157 nan 8.210 nan 0.000 0.410 104 Y N 1.070 121.338 120.300 -0.053 0.000 2.256 104 Y HA -0.205 4.344 4.550 -0.000 0.000 0.288 104 Y C 2.598 178.490 175.900 -0.013 0.000 1.155 104 Y CA 1.316 59.413 58.100 -0.006 0.000 1.203 104 Y CB -0.242 38.230 38.460 0.020 0.000 0.980 104 Y HN 0.030 nan 8.280 nan 0.000 0.530 105 R N -0.215 120.351 120.500 0.109 0.000 2.241 105 R HA -0.128 4.212 4.340 -0.000 0.000 0.224 105 R C 0.534 176.860 176.300 0.044 0.000 1.101 105 R CA 1.362 57.498 56.100 0.060 0.000 0.995 105 R CB -0.323 29.989 30.300 0.021 0.000 0.870 105 R HN 0.409 nan 8.270 nan 0.000 0.463 106 N N -0.070 118.649 118.700 0.031 0.000 2.275 106 N HA 0.133 4.873 4.740 -0.000 0.000 0.236 106 N C -1.205 174.300 175.510 -0.007 0.000 1.154 106 N CA -0.202 52.858 53.050 0.016 0.000 0.866 106 N CB 0.644 39.150 38.487 0.031 0.000 1.093 106 N HN -0.011 nan 8.380 nan 0.000 0.515 107 L N -4.354 116.868 121.223 -0.000 0.000 2.630 107 L HA 0.742 5.082 4.340 -0.000 0.000 0.258 107 L C -1.152 175.737 176.870 0.032 0.000 1.072 107 L CA -1.317 53.519 54.840 -0.007 0.000 0.885 107 L CB 0.939 42.959 42.059 -0.065 0.000 1.502 107 L HN -0.345 nan 8.230 nan 0.000 0.406 108 V N 0.762 120.697 119.914 0.036 0.000 2.487 108 V HA 0.582 4.701 4.120 -0.000 0.000 0.298 108 V C 0.033 176.165 176.094 0.064 0.000 1.028 108 V CA -0.817 61.518 62.300 0.058 0.000 0.860 108 V CB 1.721 33.571 31.823 0.045 0.000 0.991 108 V HN 0.660 nan 8.190 nan 0.000 0.427 109 V N 5.568 125.541 119.914 0.098 0.000 2.740 109 V HA 0.141 4.261 4.120 -0.000 0.000 0.303 109 V C 0.653 176.789 176.094 0.070 0.000 1.054 109 V CA 0.136 62.498 62.300 0.104 0.000 1.106 109 V CB 1.341 33.259 31.823 0.159 0.000 0.957 109 V HN 0.643 nan 8.190 nan 0.000 0.486 110 V N 0.000 119.950 119.914 0.060 0.000 2.409 110 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 110 V CA 0.000 62.326 62.300 0.043 0.000 1.235 110 V CB 0.000 31.845 31.823 0.036 0.000 1.184 110 V HN 0.000 nan 8.190 nan 0.000 0.556