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 3o62_1_D DATA FIRST_RESID 28 DATA SEQUENCE KTRKESYAIY VYKVLKQVHP DTGISSKAMS IMNSFVNDVF ERIAGEASRL DATA SEQUENCE AHYNKRSTIT SREIQTAVRL LLPGELAKHA VSEGTKAVTK YTSAK 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 28 K HA 0.000 nan 4.320 nan 0.000 0.191 28 K C 0.000 176.595 176.600 -0.009 0.000 0.988 28 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 28 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 29 T N 0.834 115.382 114.554 -0.009 0.000 3.125 29 T HA 0.216 4.568 4.350 0.002 0.000 0.252 29 T C -0.279 174.414 174.700 -0.011 0.000 0.981 29 T CA -0.027 62.068 62.100 -0.009 0.000 1.069 29 T CB -0.020 68.844 68.868 -0.008 0.000 1.091 29 T HN 0.665 nan 8.240 nan 0.000 0.460 30 R N 1.887 122.379 120.500 -0.013 0.000 2.080 30 R HA -0.143 4.198 4.340 0.002 0.000 0.362 30 R C -1.503 174.786 176.300 -0.018 0.000 1.156 30 R CA 0.555 56.646 56.100 -0.016 0.000 0.964 30 R CB -0.820 29.470 30.300 -0.017 0.000 2.865 30 R HN 0.333 nan 8.270 nan 0.000 0.490 31 K N 3.923 124.313 120.400 -0.017 0.000 2.682 31 K HA 0.083 4.405 4.320 0.002 0.000 0.189 31 K C -0.401 176.186 176.600 -0.022 0.000 1.062 31 K CA -0.391 55.885 56.287 -0.017 0.000 0.997 31 K CB 0.825 33.320 32.500 -0.008 0.000 1.405 31 K HN 0.564 nan 8.250 nan 0.000 0.588 32 E N 0.758 120.936 120.200 -0.036 0.000 2.608 32 E HA -0.083 4.269 4.350 0.002 0.000 0.259 32 E C 0.251 176.808 176.600 -0.072 0.000 0.951 32 E CA 0.187 56.554 56.400 -0.055 0.000 0.945 32 E CB 0.537 30.195 29.700 -0.070 0.000 0.916 32 E HN 0.382 nan 8.360 nan 0.000 0.477 33 S N 2.568 118.229 115.700 -0.066 0.000 4.413 33 S HA 0.343 4.815 4.470 0.002 0.000 0.213 33 S C 0.194 174.704 174.600 -0.151 0.000 1.104 33 S CA -0.478 57.708 58.200 -0.022 0.000 1.790 33 S CB 0.138 63.393 63.200 0.091 0.000 0.973 33 S HN 0.668 nan 8.310 nan 0.000 0.757 34 Y N -0.663 119.742 120.300 0.176 0.000 2.673 34 Y HA 0.540 5.092 4.550 0.003 0.000 0.289 34 Y C 2.256 178.296 175.900 0.233 0.000 0.975 34 Y CA -0.227 58.074 58.100 0.335 0.000 1.163 34 Y CB -0.112 38.506 38.460 0.264 0.000 1.425 34 Y HN 0.633 nan 8.280 nan 0.000 0.588 35 A N 1.344 124.316 122.820 0.253 0.000 2.009 35 A HA -0.286 4.036 4.320 0.002 0.000 0.222 35 A C 2.088 179.732 177.584 0.100 0.000 1.175 35 A CA 2.471 54.606 52.037 0.164 0.000 0.651 35 A CB -1.082 17.971 19.000 0.089 0.000 0.815 35 A HN 0.664 nan 8.150 nan 0.000 0.459 36 I N -3.239 117.283 120.570 -0.080 0.000 2.179 36 I HA -0.267 3.904 4.170 0.002 0.000 0.242 36 I C 2.261 178.277 176.117 -0.169 0.000 1.088 36 I CA 1.970 63.119 61.300 -0.253 0.000 1.357 36 I CB -0.446 37.239 38.000 -0.524 0.000 1.051 36 I HN 0.320 nan 8.210 nan 0.000 0.409 37 Y N 1.030 121.432 120.300 0.170 0.000 2.243 37 Y HA 0.051 4.602 4.550 0.001 0.000 0.293 37 Y C 2.637 178.642 175.900 0.175 0.000 1.124 37 Y CA 1.175 59.378 58.100 0.172 0.000 1.159 37 Y CB -1.121 37.458 38.460 0.199 0.000 1.008 37 Y HN -0.033 nan 8.280 nan 0.000 0.527 38 V N -0.590 119.535 119.914 0.350 0.000 2.392 38 V HA -0.337 3.784 4.120 0.002 0.000 0.249 38 V C 1.975 178.180 176.094 0.185 0.000 1.059 38 V CA 1.948 64.389 62.300 0.236 0.000 1.051 38 V CB -0.975 30.978 31.823 0.216 0.000 0.658 38 V HN 0.415 nan 8.190 nan 0.000 0.455 39 Y N 0.916 121.266 120.300 0.083 0.000 2.163 39 Y HA -0.184 4.367 4.550 0.002 0.000 0.288 39 Y C 2.571 178.502 175.900 0.051 0.000 1.136 39 Y CA 1.784 59.914 58.100 0.049 0.000 1.147 39 Y CB -0.114 38.357 38.460 0.017 0.000 0.987 39 Y HN 0.129 nan 8.280 nan 0.000 0.509 40 K N -0.496 120.033 120.400 0.215 0.000 2.020 40 K HA -0.190 4.132 4.320 0.002 0.000 0.212 40 K C 1.832 178.474 176.600 0.070 0.000 1.050 40 K CA 2.265 58.639 56.287 0.143 0.000 0.929 40 K CB -0.600 32.001 32.500 0.169 0.000 0.714 40 K HN 0.388 nan 8.250 nan 0.000 0.443 41 V N -0.323 119.642 119.914 0.084 0.000 3.217 41 V HA -0.077 4.045 4.120 0.002 0.000 0.264 41 V C 1.862 177.948 176.094 -0.014 0.000 1.135 41 V CA 0.813 63.138 62.300 0.043 0.000 1.142 41 V CB -0.503 31.362 31.823 0.071 0.000 0.754 41 V HN 0.141 nan 8.190 nan 0.000 0.484 42 L N 0.358 121.550 121.223 -0.052 0.000 2.034 42 L HA 0.164 4.506 4.340 0.002 0.000 0.203 42 L C 2.424 179.218 176.870 -0.127 0.000 1.074 42 L CA 1.783 56.561 54.840 -0.103 0.000 0.748 42 L CB -0.842 41.108 42.059 -0.181 0.000 0.905 42 L HN 0.022 nan 8.230 nan 0.000 0.439 43 K N 0.053 120.335 120.400 -0.196 0.000 2.218 43 K HA -0.232 4.089 4.320 0.002 0.000 0.205 43 K C 2.117 178.678 176.600 -0.064 0.000 1.046 43 K CA 1.454 57.659 56.287 -0.137 0.000 0.933 43 K CB -0.363 32.061 32.500 -0.126 0.000 0.728 43 K HN 0.590 nan 8.250 nan 0.000 0.454 44 Q N 0.294 120.061 119.800 -0.056 0.000 2.016 44 Q HA -0.135 4.206 4.340 0.002 0.000 0.200 44 Q C 2.125 178.073 176.000 -0.086 0.000 0.978 44 Q CA 1.983 57.760 55.803 -0.044 0.000 0.833 44 Q CB 0.111 28.835 28.738 -0.023 0.000 0.895 44 Q HN 0.265 nan 8.270 nan 0.000 0.427 45 V N -2.524 117.303 119.914 -0.144 0.000 2.331 45 V HA -0.061 4.060 4.120 0.002 0.000 0.242 45 V C 0.164 176.027 176.094 -0.385 0.000 1.034 45 V CA 1.127 63.250 62.300 -0.296 0.000 1.027 45 V CB -0.411 31.173 31.823 -0.399 0.000 0.667 45 V HN 0.276 nan 8.190 nan 0.000 0.457 46 H N 1.257 120.296 119.070 -0.051 0.000 2.786 46 H HA 0.470 5.027 4.556 0.003 0.000 0.284 46 H C -2.342 172.942 175.328 -0.074 0.000 1.104 46 H CA -1.799 54.215 56.048 -0.055 0.000 1.339 46 H CB 1.637 31.365 29.762 -0.057 0.000 1.427 46 H HN 0.266 nan 8.280 nan 0.000 0.497 47 P HA -0.063 nan 4.420 nan 0.000 0.225 47 P C -0.039 177.268 177.300 0.012 0.000 1.156 47 P CA 0.822 63.927 63.100 0.009 0.000 0.787 47 P CB 0.486 32.195 31.700 0.014 0.000 0.802 48 D N -0.364 120.053 120.400 0.028 0.000 2.683 48 D HA 0.284 4.926 4.640 0.002 0.000 0.309 48 D C -0.486 175.808 176.300 -0.011 0.000 1.238 48 D CA 0.289 54.295 54.000 0.010 0.000 0.936 48 D CB 0.092 40.899 40.800 0.011 0.000 1.001 48 D HN -0.134 nan 8.370 nan 0.000 0.505 49 T N -0.681 113.861 114.554 -0.021 0.000 3.435 49 T HA 0.497 4.849 4.350 0.002 0.000 0.344 49 T C 0.471 175.145 174.700 -0.043 0.000 1.211 49 T CA -0.751 61.323 62.100 -0.045 0.000 1.104 49 T CB 1.863 70.679 68.868 -0.087 0.000 1.196 49 T HN 0.179 nan 8.240 nan 0.000 0.471 50 G N 1.409 110.202 108.800 -0.012 0.000 2.582 50 G HA2 0.839 4.801 3.960 0.002 0.000 0.232 50 G HA3 0.839 4.801 3.960 0.002 0.000 0.232 50 G C -0.635 174.281 174.900 0.026 0.000 1.458 50 G CA -0.504 44.614 45.100 0.031 0.000 1.062 50 G HN 0.869 nan 8.290 nan 0.000 0.566 51 I N -0.909 119.702 120.570 0.069 0.000 2.767 51 I HA 0.220 4.391 4.170 0.002 0.000 0.281 51 I C -0.189 175.969 176.117 0.069 0.000 1.532 51 I CA -0.518 60.818 61.300 0.060 0.000 1.103 51 I CB 1.384 39.421 38.000 0.062 0.000 1.466 51 I HN 0.622 nan 8.210 nan 0.000 0.421 52 S N 4.059 119.784 115.700 0.043 0.000 2.552 52 S HA 0.047 4.518 4.470 0.002 0.000 0.289 52 S C 1.538 176.165 174.600 0.045 0.000 1.304 52 S CA 0.560 58.783 58.200 0.038 0.000 1.063 52 S CB 1.032 64.246 63.200 0.024 0.000 0.848 52 S HN 0.874 nan 8.310 nan 0.000 0.499 53 S N 4.768 120.492 115.700 0.041 0.000 2.387 53 S HA -0.218 4.253 4.470 0.002 0.000 0.230 53 S C 1.779 176.403 174.600 0.040 0.000 1.035 53 S CA 1.503 59.728 58.200 0.042 0.000 1.014 53 S CB -0.506 62.713 63.200 0.031 0.000 0.836 53 S HN 0.844 nan 8.310 nan 0.000 0.466 54 K N 1.618 122.037 120.400 0.031 0.000 2.009 54 K HA -0.070 4.252 4.320 0.002 0.000 0.210 54 K C 2.438 179.057 176.600 0.032 0.000 1.049 54 K CA 1.341 57.645 56.287 0.028 0.000 0.929 54 K CB -0.702 31.810 32.500 0.021 0.000 0.714 54 K HN 0.473 nan 8.250 nan 0.000 0.440 55 A N 0.862 123.699 122.820 0.029 0.000 1.902 55 A HA -0.212 4.110 4.320 0.002 0.000 0.217 55 A C 2.061 179.669 177.584 0.039 0.000 1.181 55 A CA 1.861 53.913 52.037 0.025 0.000 0.623 55 A CB -0.550 18.461 19.000 0.018 0.000 0.818 55 A HN 0.468 nan 8.150 nan 0.000 0.443 56 M N -0.089 119.544 119.600 0.056 0.000 2.202 56 M HA -0.079 4.402 4.480 0.002 0.000 0.262 56 M C 2.171 178.521 176.300 0.083 0.000 1.063 56 M CA 2.081 57.428 55.300 0.079 0.000 1.097 56 M CB -0.701 31.955 32.600 0.093 0.000 1.382 56 M HN 0.365 nan 8.290 nan 0.000 0.413 57 S N -0.271 115.470 115.700 0.068 0.000 2.357 57 S HA -0.046 4.426 4.470 0.002 0.000 0.221 57 S C 1.875 176.519 174.600 0.073 0.000 1.031 57 S CA 1.362 59.604 58.200 0.070 0.000 0.982 57 S CB -0.395 62.837 63.200 0.053 0.000 0.853 57 S HN 0.567 nan 8.310 nan 0.000 0.458 58 I N 1.033 121.638 120.570 0.059 0.000 2.151 58 I HA -0.226 3.945 4.170 0.002 0.000 0.243 58 I C 2.568 178.738 176.117 0.088 0.000 1.080 58 I CA 1.605 62.941 61.300 0.061 0.000 1.339 58 I CB -0.319 37.701 38.000 0.033 0.000 1.039 58 I HN 0.351 nan 8.210 nan 0.000 0.409 59 M N 0.555 120.198 119.600 0.073 0.000 2.149 59 M HA -0.244 4.238 4.480 0.002 0.000 0.261 59 M C 1.983 178.377 176.300 0.157 0.000 1.064 59 M CA 1.756 57.112 55.300 0.092 0.000 1.102 59 M CB -0.683 31.956 32.600 0.064 0.000 1.369 59 M HN 0.182 nan 8.290 nan 0.000 0.408 60 N N -0.813 117.964 118.700 0.128 0.000 2.106 60 N HA -0.081 4.661 4.740 0.002 0.000 0.188 60 N C 1.559 177.123 175.510 0.090 0.000 1.029 60 N CA 1.608 54.731 53.050 0.121 0.000 0.848 60 N CB -0.184 38.396 38.487 0.155 0.000 1.007 60 N HN 0.330 nan 8.380 nan 0.000 0.423 61 S N 0.210 115.972 115.700 0.102 0.000 2.440 61 S HA -0.116 4.355 4.470 0.002 0.000 0.238 61 S C 1.521 176.176 174.600 0.091 0.000 1.010 61 S CA 0.621 58.870 58.200 0.082 0.000 0.972 61 S CB -0.312 62.936 63.200 0.081 0.000 0.774 61 S HN 0.425 nan 8.310 nan 0.000 0.501 62 F N 1.697 121.632 119.950 -0.024 0.000 2.037 62 F HA -0.041 4.488 4.527 0.002 0.000 0.291 62 F C 2.337 178.103 175.800 -0.058 0.000 1.137 62 F CA 1.393 59.375 58.000 -0.031 0.000 1.178 62 F CB -1.106 37.878 39.000 -0.027 0.000 0.995 62 F HN -0.002 nan 8.300 nan 0.000 0.472 63 V N 1.945 121.752 119.914 -0.179 0.000 2.363 63 V HA -0.375 3.746 4.120 0.002 0.000 0.254 63 V C 2.132 178.034 176.094 -0.320 0.000 1.074 63 V CA 2.743 64.815 62.300 -0.381 0.000 1.069 63 V CB -0.750 30.779 31.823 -0.490 0.000 0.659 63 V HN 0.543 nan 8.190 nan 0.000 0.455 64 N N 0.268 118.839 118.700 -0.215 0.000 2.051 64 N HA -0.174 4.567 4.740 0.002 0.000 0.192 64 N C 1.716 177.186 175.510 -0.066 0.000 1.049 64 N CA 1.898 54.892 53.050 -0.093 0.000 0.845 64 N CB -0.849 37.618 38.487 -0.034 0.000 1.031 64 N HN 0.708 nan 8.380 nan 0.000 0.425 65 D N 1.378 121.720 120.400 -0.098 0.000 2.126 65 D HA -0.138 4.503 4.640 0.002 0.000 0.190 65 D C 1.913 178.136 176.300 -0.128 0.000 1.001 65 D CA 1.076 55.023 54.000 -0.087 0.000 0.841 65 D CB -0.230 40.530 40.800 -0.067 0.000 0.949 65 D HN 0.010 nan 8.370 nan 0.000 0.446 66 V N 0.161 119.889 119.914 -0.310 0.000 2.287 66 V HA -0.213 3.909 4.120 0.002 0.000 0.248 66 V C 2.312 178.335 176.094 -0.118 0.000 1.053 66 V CA 1.834 63.941 62.300 -0.321 0.000 1.027 66 V CB -0.904 30.537 31.823 -0.637 0.000 0.646 66 V HN 0.213 nan 8.190 nan 0.000 0.447 67 F N 1.378 121.198 119.950 -0.217 0.000 2.025 67 F HA -0.227 4.301 4.527 0.001 0.000 0.297 67 F C 2.446 178.193 175.800 -0.088 0.000 1.132 67 F CA 2.293 60.217 58.000 -0.128 0.000 1.191 67 F CB -0.605 38.341 39.000 -0.091 0.000 0.963 67 F HN 0.207 nan 8.300 nan 0.000 0.481 68 E N -0.142 120.287 120.200 0.382 0.000 2.070 68 E HA -0.279 4.072 4.350 0.002 0.000 0.197 68 E C 2.331 178.991 176.600 0.101 0.000 1.004 68 E CA 1.731 58.277 56.400 0.243 0.000 0.805 68 E CB -0.238 29.522 29.700 0.101 0.000 0.744 68 E HN 0.411 nan 8.360 nan 0.000 0.451 69 R N 0.307 120.827 120.500 0.035 0.000 2.097 69 R HA -0.195 4.146 4.340 0.002 0.000 0.236 69 R C 2.462 178.748 176.300 -0.022 0.000 1.135 69 R CA 1.849 57.946 56.100 -0.005 0.000 0.934 69 R CB -0.513 29.767 30.300 -0.033 0.000 0.846 69 R HN 0.209 nan 8.270 nan 0.000 0.431 70 I N 0.355 120.887 120.570 -0.063 0.000 2.163 70 I HA -0.243 3.929 4.170 0.002 0.000 0.240 70 I C 2.701 178.755 176.117 -0.105 0.000 1.081 70 I CA 1.224 62.466 61.300 -0.098 0.000 1.353 70 I CB -0.618 37.288 38.000 -0.158 0.000 1.054 70 I HN 0.217 nan 8.210 nan 0.000 0.407 71 A N 1.407 124.139 122.820 -0.147 0.000 1.869 71 A HA -0.240 4.081 4.320 0.002 0.000 0.218 71 A C 2.467 180.033 177.584 -0.029 0.000 1.203 71 A CA 2.533 54.495 52.037 -0.124 0.000 0.638 71 A CB -1.737 17.234 19.000 -0.048 0.000 0.831 71 A HN 0.484 nan 8.150 nan 0.000 0.450 72 G N -0.890 107.918 108.800 0.012 0.000 2.446 72 G HA2 -0.268 3.694 3.960 0.002 0.000 0.217 72 G HA3 -0.268 3.694 3.960 0.002 0.000 0.217 72 G C 1.427 176.321 174.900 -0.011 0.000 1.168 72 G CA 1.448 46.553 45.100 0.009 0.000 0.771 72 G HN 0.559 nan 8.290 nan 0.000 0.551 73 E N 1.001 121.196 120.200 -0.009 0.000 2.171 73 E HA -0.057 4.294 4.350 0.002 0.000 0.197 73 E C 2.567 179.168 176.600 0.002 0.000 0.997 73 E CA 1.521 57.923 56.400 0.004 0.000 0.810 73 E CB -0.499 29.206 29.700 0.007 0.000 0.738 73 E HN 0.344 nan 8.360 nan 0.000 0.467 74 A N -0.502 122.306 122.820 -0.019 0.000 1.975 74 A HA -0.021 4.300 4.320 0.002 0.000 0.215 74 A C 2.315 179.884 177.584 -0.025 0.000 1.170 74 A CA 1.340 53.363 52.037 -0.023 0.000 0.656 74 A CB -0.693 18.277 19.000 -0.050 0.000 0.821 74 A HN 0.303 nan 8.150 nan 0.000 0.449 75 S N -0.241 115.449 115.700 -0.017 0.000 2.368 75 S HA -0.221 4.250 4.470 0.002 0.000 0.225 75 S C 2.177 176.805 174.600 0.046 0.000 1.030 75 S CA 1.677 59.886 58.200 0.015 0.000 0.999 75 S CB -0.368 62.856 63.200 0.040 0.000 0.844 75 S HN 0.579 nan 8.310 nan 0.000 0.459 76 R N -0.407 120.060 120.500 -0.055 0.000 2.096 76 R HA -0.004 4.337 4.340 0.002 0.000 0.235 76 R C 2.189 178.268 176.300 -0.368 0.000 1.127 76 R CA 1.267 57.200 56.100 -0.279 0.000 0.968 76 R CB -0.394 29.711 30.300 -0.326 0.000 0.861 76 R HN 0.385 nan 8.270 nan 0.000 0.440 77 L N 0.361 121.533 121.223 -0.084 0.000 1.961 77 L HA -0.115 4.226 4.340 0.002 0.000 0.210 77 L C 2.261 179.163 176.870 0.053 0.000 1.072 77 L CA 2.208 57.097 54.840 0.083 0.000 0.749 77 L CB -1.136 40.968 42.059 0.076 0.000 0.889 77 L HN 0.216 nan 8.230 nan 0.000 0.432 78 A N -1.212 121.593 122.820 -0.025 0.000 1.884 78 A HA -0.322 3.999 4.320 0.002 0.000 0.219 78 A C 2.241 179.772 177.584 -0.089 0.000 1.197 78 A CA 2.155 54.144 52.037 -0.080 0.000 0.637 78 A CB -1.139 17.763 19.000 -0.164 0.000 0.827 78 A HN 0.678 nan 8.150 nan 0.000 0.450 79 H N -2.060 116.965 119.070 -0.075 0.000 2.265 79 H HA -0.201 4.356 4.556 0.003 0.000 0.295 79 H C 2.127 177.456 175.328 0.002 0.000 1.084 79 H CA 2.278 58.278 56.048 -0.080 0.000 1.261 79 H CB -0.672 28.988 29.762 -0.171 0.000 1.360 79 H HN 0.627 nan 8.280 nan 0.000 0.487 80 Y N 1.121 121.495 120.300 0.124 0.000 2.193 80 Y HA -0.163 4.389 4.550 0.003 0.000 0.285 80 Y C 2.116 178.039 175.900 0.038 0.000 1.166 80 Y CA 0.991 59.129 58.100 0.064 0.000 1.181 80 Y CB -0.469 38.017 38.460 0.042 0.000 0.976 80 Y HN 0.291 nan 8.280 nan 0.000 0.520 81 N N 0.095 118.911 118.700 0.193 0.000 2.276 81 N HA 0.005 4.747 4.740 0.002 0.000 0.212 81 N C 0.081 175.624 175.510 0.056 0.000 1.127 81 N CA 0.116 53.226 53.050 0.101 0.000 0.834 81 N CB 0.126 38.658 38.487 0.074 0.000 1.014 81 N HN 0.265 nan 8.380 nan 0.000 0.491 82 K N 0.208 120.644 120.400 0.060 0.000 3.048 82 K HA -0.222 4.100 4.320 0.002 0.000 0.274 82 K C 0.014 176.607 176.600 -0.011 0.000 1.098 82 K CA 0.652 56.956 56.287 0.028 0.000 0.807 82 K CB -0.735 31.785 32.500 0.033 0.000 1.217 82 K HN 0.142 nan 8.250 nan 0.000 0.477 83 R N 0.186 120.667 120.500 -0.031 0.000 2.441 83 R HA 0.197 4.538 4.340 0.002 0.000 0.284 83 R C 0.581 176.814 176.300 -0.112 0.000 1.070 83 R CA 0.150 56.218 56.100 -0.053 0.000 1.047 83 R CB 0.944 31.221 30.300 -0.039 0.000 1.016 83 R HN 0.051 nan 8.270 nan 0.000 0.477 84 S N 0.464 116.109 115.700 -0.092 0.000 2.539 84 S HA 0.157 4.629 4.470 0.002 0.000 0.221 84 S C -0.420 174.122 174.600 -0.097 0.000 0.987 84 S CA -0.125 58.008 58.200 -0.111 0.000 0.929 84 S CB 0.650 63.810 63.200 -0.066 0.000 0.832 84 S HN 0.640 nan 8.310 nan 0.000 0.492 85 T N 1.816 116.321 114.554 -0.081 0.000 2.848 85 T HA 0.498 4.849 4.350 0.002 0.000 0.285 85 T C -0.425 174.237 174.700 -0.062 0.000 0.995 85 T CA -0.401 61.663 62.100 -0.060 0.000 0.970 85 T CB 1.791 70.636 68.868 -0.038 0.000 0.976 85 T HN 0.085 nan 8.240 nan 0.000 0.441 86 I N 3.175 123.711 120.570 -0.057 0.000 2.416 86 I HA 0.362 4.534 4.170 0.002 0.000 0.288 86 I C 0.790 176.881 176.117 -0.042 0.000 1.051 86 I CA 0.204 61.473 61.300 -0.052 0.000 1.375 86 I CB 1.030 39.000 38.000 -0.050 0.000 1.407 86 I HN 0.679 nan 8.210 nan 0.000 0.516 87 T N 2.156 116.686 114.554 -0.040 0.000 2.916 87 T HA 0.262 4.614 4.350 0.002 0.000 0.292 87 T C 1.002 175.678 174.700 -0.039 0.000 1.064 87 T CA -0.521 61.559 62.100 -0.033 0.000 1.011 87 T CB 1.737 70.592 68.868 -0.022 0.000 1.152 87 T HN 0.536 nan 8.240 nan 0.000 0.510 88 S N 1.075 116.753 115.700 -0.036 0.000 2.387 88 S HA -0.125 4.346 4.470 0.002 0.000 0.230 88 S C 1.960 176.541 174.600 -0.032 0.000 1.035 88 S CA 1.234 59.410 58.200 -0.040 0.000 1.014 88 S CB -0.479 62.703 63.200 -0.029 0.000 0.836 88 S HN 0.739 nan 8.310 nan 0.000 0.466 89 R N 1.059 121.547 120.500 -0.021 0.000 2.127 89 R HA -0.121 4.220 4.340 0.002 0.000 0.238 89 R C 1.914 178.205 176.300 -0.016 0.000 1.134 89 R CA 1.303 57.394 56.100 -0.015 0.000 0.975 89 R CB -0.081 30.214 30.300 -0.009 0.000 0.865 89 R HN 0.381 nan 8.270 nan 0.000 0.447 90 E N 0.707 120.894 120.200 -0.023 0.000 2.028 90 E HA -0.170 4.181 4.350 0.002 0.000 0.190 90 E C 2.108 178.690 176.600 -0.031 0.000 0.984 90 E CA 0.810 57.197 56.400 -0.022 0.000 0.800 90 E CB -0.289 29.394 29.700 -0.029 0.000 0.758 90 E HN 0.315 nan 8.360 nan 0.000 0.448 91 I N 1.948 122.487 120.570 -0.051 0.000 2.113 91 I HA -0.314 3.857 4.170 0.002 0.000 0.242 91 I C 2.482 178.570 176.117 -0.048 0.000 1.064 91 I CA 1.450 62.709 61.300 -0.069 0.000 1.320 91 I CB -1.507 36.439 38.000 -0.090 0.000 1.028 91 I HN 0.185 nan 8.210 nan 0.000 0.406 92 Q N 0.624 120.403 119.800 -0.035 0.000 1.967 92 Q HA -0.250 4.092 4.340 0.002 0.000 0.210 92 Q C 2.226 178.217 176.000 -0.014 0.000 1.005 92 Q CA 3.193 58.983 55.803 -0.022 0.000 0.862 92 Q CB -0.558 28.172 28.738 -0.014 0.000 0.939 92 Q HN 0.670 nan 8.270 nan 0.000 0.417 93 T N -0.196 114.354 114.554 -0.007 0.000 2.849 93 T HA -0.088 4.264 4.350 0.002 0.000 0.270 93 T C 1.894 176.596 174.700 0.004 0.000 1.066 93 T CA 1.152 63.254 62.100 0.003 0.000 1.130 93 T CB -0.311 68.564 68.868 0.012 0.000 0.864 93 T HN 0.365 nan 8.240 nan 0.000 0.481 94 A N 1.265 124.082 122.820 -0.005 0.000 1.898 94 A HA 0.076 4.397 4.320 0.002 0.000 0.216 94 A C 2.620 180.195 177.584 -0.016 0.000 1.181 94 A CA 1.302 53.334 52.037 -0.009 0.000 0.620 94 A CB -1.006 17.977 19.000 -0.028 0.000 0.819 94 A HN 0.381 nan 8.150 nan 0.000 0.442 95 V N 0.145 120.045 119.914 -0.025 0.000 2.295 95 V HA -0.260 3.862 4.120 0.002 0.000 0.246 95 V C 2.555 178.644 176.094 -0.008 0.000 1.049 95 V CA 2.189 64.475 62.300 -0.023 0.000 1.024 95 V CB -0.854 30.952 31.823 -0.028 0.000 0.648 95 V HN 0.513 nan 8.190 nan 0.000 0.447 96 R N -0.630 119.868 120.500 -0.004 0.000 2.200 96 R HA -0.107 4.235 4.340 0.002 0.000 0.234 96 R C 2.124 178.427 176.300 0.004 0.000 1.127 96 R CA 1.186 57.287 56.100 0.002 0.000 0.989 96 R CB -0.295 30.007 30.300 0.003 0.000 0.869 96 R HN 0.453 nan 8.270 nan 0.000 0.459 97 L N -0.623 120.602 121.223 0.004 0.000 2.121 97 L HA -0.073 4.269 4.340 0.002 0.000 0.200 97 L C 2.178 179.052 176.870 0.006 0.000 1.077 97 L CA 0.406 55.251 54.840 0.008 0.000 0.766 97 L CB -0.260 41.809 42.059 0.017 0.000 0.931 97 L HN 0.123 nan 8.230 nan 0.000 0.452 98 L N -0.186 121.039 121.223 0.003 0.000 2.093 98 L HA -0.020 4.322 4.340 0.002 0.000 0.208 98 L C 0.798 177.669 176.870 0.003 0.000 1.085 98 L CA 1.298 56.138 54.840 0.001 0.000 0.755 98 L CB -0.003 42.050 42.059 -0.010 0.000 0.904 98 L HN -0.013 nan 8.230 nan 0.000 0.435 99 L N 2.307 123.531 121.223 0.002 0.000 2.305 99 L HA 0.300 4.641 4.340 0.002 0.000 0.281 99 L C -1.915 174.958 176.870 0.005 0.000 1.085 99 L CA -1.911 52.933 54.840 0.007 0.000 0.813 99 L CB 0.423 42.487 42.059 0.008 0.000 1.157 99 L HN 0.083 nan 8.230 nan 0.000 0.436 100 P HA 0.034 nan 4.420 nan 0.000 0.268 100 P C 0.696 177.988 177.300 -0.013 0.000 1.204 100 P CA 0.137 63.236 63.100 -0.002 0.000 0.768 100 P CB 0.899 32.599 31.700 -0.001 0.000 0.842 101 G N 3.689 112.481 108.800 -0.014 0.000 2.896 101 G HA2 -0.416 3.546 3.960 0.002 0.000 0.656 101 G HA3 -0.416 3.546 3.960 0.002 0.000 0.656 101 G C 1.151 176.028 174.900 -0.038 0.000 1.036 101 G CA 1.442 46.528 45.100 -0.022 0.000 0.822 101 G HN 0.585 nan 8.290 nan 0.000 0.897 102 E N -0.489 119.665 120.200 -0.077 0.000 2.147 102 E HA -0.146 4.205 4.350 0.002 0.000 0.199 102 E C 2.528 179.003 176.600 -0.207 0.000 1.005 102 E CA 1.793 58.097 56.400 -0.159 0.000 0.810 102 E CB -0.353 29.198 29.700 -0.248 0.000 0.736 102 E HN 0.391 nan 8.360 nan 0.000 0.460 103 L N 0.030 121.170 121.223 -0.137 0.000 2.046 103 L HA -0.094 4.247 4.340 0.002 0.000 0.208 103 L C 2.193 179.069 176.870 0.010 0.000 1.077 103 L CA 2.107 56.906 54.840 -0.069 0.000 0.747 103 L CB -1.053 40.987 42.059 -0.031 0.000 0.896 103 L HN 0.256 nan 8.230 nan 0.000 0.432 104 A N -0.760 122.064 122.820 0.007 0.000 1.851 104 A HA -0.298 4.023 4.320 0.002 0.000 0.216 104 A C 2.434 180.047 177.584 0.050 0.000 1.195 104 A CA 2.122 54.173 52.037 0.023 0.000 0.622 104 A CB -0.709 18.299 19.000 0.012 0.000 0.831 104 A HN 0.427 nan 8.150 nan 0.000 0.444 105 K N -1.098 119.340 120.400 0.062 0.000 2.034 105 K HA -0.268 4.054 4.320 0.002 0.000 0.214 105 K C 1.999 178.704 176.600 0.175 0.000 1.051 105 K CA 2.105 58.457 56.287 0.109 0.000 0.931 105 K CB -0.422 32.157 32.500 0.132 0.000 0.715 105 K HN 0.780 nan 8.250 nan 0.000 0.446 106 H N -1.035 118.036 119.070 0.002 0.000 2.353 106 H HA -0.108 4.449 4.556 0.002 0.000 0.300 106 H C 2.078 177.407 175.328 0.001 0.000 1.090 106 H CA 0.792 56.841 56.048 0.002 0.000 1.327 106 H CB 0.082 29.846 29.762 0.004 0.000 1.383 106 H HN 0.388 nan 8.280 nan 0.000 0.508 107 A N 0.696 123.594 122.820 0.130 0.000 1.841 107 A HA -0.135 4.187 4.320 0.002 0.000 0.214 107 A C 2.600 180.203 177.584 0.032 0.000 1.195 107 A CA 1.365 53.439 52.037 0.062 0.000 0.611 107 A CB -1.101 17.926 19.000 0.044 0.000 0.835 107 A HN 0.265 nan 8.150 nan 0.000 0.443 108 V N 0.083 120.015 119.914 0.031 0.000 2.317 108 V HA -0.277 3.845 4.120 0.002 0.000 0.251 108 V C 2.763 178.861 176.094 0.007 0.000 1.065 108 V CA 3.008 65.316 62.300 0.013 0.000 1.049 108 V CB -0.555 31.277 31.823 0.016 0.000 0.651 108 V HN 0.730 nan 8.190 nan 0.000 0.450 109 S N -0.782 114.925 115.700 0.011 0.000 2.354 109 S HA -0.295 4.176 4.470 0.002 0.000 0.219 109 S C 2.037 176.629 174.600 -0.012 0.000 1.035 109 S CA 2.133 60.329 58.200 -0.007 0.000 1.037 109 S CB -0.644 62.538 63.200 -0.031 0.000 0.956 109 S HN 0.745 nan 8.310 nan 0.000 0.428 110 E N 0.090 120.283 120.200 -0.011 0.000 2.219 110 E HA -0.119 4.232 4.350 0.002 0.000 0.198 110 E C 2.004 178.599 176.600 -0.009 0.000 0.998 110 E CA 0.891 57.284 56.400 -0.010 0.000 0.818 110 E CB -0.614 29.084 29.700 -0.004 0.000 0.741 110 E HN 0.701 nan 8.360 nan 0.000 0.477 111 G N 0.576 109.370 108.800 -0.010 0.000 2.464 111 G HA2 -0.250 3.711 3.960 0.002 0.000 0.214 111 G HA3 -0.250 3.711 3.960 0.002 0.000 0.214 111 G C 1.609 176.501 174.900 -0.013 0.000 1.218 111 G CA 1.380 46.468 45.100 -0.019 0.000 0.794 111 G HN 0.238 nan 8.290 nan 0.000 0.542 112 T N 0.416 114.965 114.554 -0.008 0.000 2.849 112 T HA -0.090 4.261 4.350 0.002 0.000 0.270 112 T C 2.136 176.839 174.700 0.005 0.000 1.066 112 T CA 1.561 63.660 62.100 -0.002 0.000 1.130 112 T CB -0.065 68.802 68.868 -0.001 0.000 0.864 112 T HN 0.374 nan 8.240 nan 0.000 0.481 113 K N 1.203 121.604 120.400 0.001 0.000 2.025 113 K HA 0.082 4.404 4.320 0.002 0.000 0.207 113 K C 2.545 179.154 176.600 0.015 0.000 1.049 113 K CA 1.089 57.379 56.287 0.004 0.000 0.933 113 K CB -0.326 32.171 32.500 -0.005 0.000 0.714 113 K HN 0.295 nan 8.250 nan 0.000 0.438 114 A N 0.292 123.120 122.820 0.012 0.000 1.929 114 A HA -0.045 4.277 4.320 0.002 0.000 0.216 114 A C 2.192 179.806 177.584 0.050 0.000 1.176 114 A CA 1.094 53.146 52.037 0.024 0.000 0.628 114 A CB -0.460 18.542 19.000 0.003 0.000 0.816 114 A HN 0.160 nan 8.150 nan 0.000 0.444 115 V N -0.862 119.071 119.914 0.031 0.000 2.261 115 V HA -0.222 3.899 4.120 0.002 0.000 0.246 115 V C 2.760 178.914 176.094 0.100 0.000 1.047 115 V CA 2.550 64.884 62.300 0.056 0.000 1.015 115 V CB -0.856 30.978 31.823 0.019 0.000 0.642 115 V HN 0.596 nan 8.190 nan 0.000 0.446 116 T N -1.241 113.349 114.554 0.059 0.000 2.929 116 T HA -0.177 4.175 4.350 0.002 0.000 0.271 116 T C 2.010 176.741 174.700 0.053 0.000 1.085 116 T CA 1.227 63.356 62.100 0.048 0.000 1.125 116 T CB -0.198 68.685 68.868 0.026 0.000 0.874 116 T HN 0.247 nan 8.240 nan 0.000 0.494 117 K N -0.225 120.215 120.400 0.067 0.000 2.103 117 K HA -0.042 4.280 4.320 0.002 0.000 0.204 117 K C 1.950 178.606 176.600 0.093 0.000 1.052 117 K CA 0.996 57.322 56.287 0.064 0.000 0.945 117 K CB -0.411 32.126 32.500 0.061 0.000 0.722 117 K HN 0.487 nan 8.250 nan 0.000 0.443 118 Y N 1.897 122.196 120.300 -0.003 0.000 2.314 118 Y HA -0.211 4.340 4.550 0.001 0.000 0.293 118 Y C 2.339 178.238 175.900 -0.003 0.000 1.129 118 Y CA 2.262 60.360 58.100 -0.002 0.000 1.201 118 Y CB -0.348 38.110 38.460 -0.004 0.000 0.999 118 Y HN 0.226 nan 8.280 nan 0.000 0.541 119 T N -3.006 111.589 114.554 0.069 0.000 2.701 119 T HA -0.161 4.191 4.350 0.002 0.000 0.263 119 T C 2.106 176.770 174.700 -0.059 0.000 1.040 119 T CA 1.633 63.730 62.100 -0.004 0.000 1.147 119 T CB -0.953 67.937 68.868 0.037 0.000 0.865 119 T HN 0.263 nan 8.240 nan 0.000 0.426 120 S N 2.395 118.076 115.700 -0.031 0.000 2.361 120 S HA 0.258 4.729 4.470 0.002 0.000 0.214 120 S C 1.614 176.175 174.600 -0.066 0.000 1.034 120 S CA 0.767 58.945 58.200 -0.037 0.000 1.025 120 S CB -0.901 62.290 63.200 -0.015 0.000 0.996 120 S HN 0.849 nan 8.310 nan 0.000 0.422 121 A N 2.590 125.372 122.820 -0.062 0.000 2.899 121 A HA 0.253 4.574 4.320 0.002 0.000 0.287 121 A C 0.408 177.884 177.584 -0.181 0.000 1.715 121 A CA 0.037 52.026 52.037 -0.080 0.000 1.393 121 A CB -0.433 18.546 19.000 -0.035 0.000 1.070 121 A HN 0.359 nan 8.150 nan 0.000 0.587 122 K N 0.000 120.280 120.400 -0.200 0.000 2.780 122 K HA 0.000 4.321 4.320 0.002 0.000 0.191 122 K CA 0.000 56.102 56.287 -0.308 0.000 0.838 122 K CB 0.000 32.384 32.500 -0.194 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543