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 1f9j_1_B DATA FIRST_RESID 101 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRL 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 101 M HA 0.000 nan 4.480 nan 0.000 0.000 101 M C 0.000 176.231 176.300 -0.114 0.000 0.000 101 M CA 0.000 55.256 55.300 -0.073 0.000 0.000 101 M CB 0.000 32.562 32.600 -0.063 0.000 0.000 102 Q N 5.714 125.420 119.800 -0.157 0.000 2.271 102 Q HA 0.780 5.122 4.340 0.003 0.000 0.258 102 Q C -0.842 174.914 176.000 -0.406 0.000 0.936 102 Q CA -0.866 54.778 55.803 -0.264 0.000 0.909 102 Q CB 2.077 30.643 28.738 -0.287 0.000 1.253 102 Q HN 0.762 nan 8.270 nan 0.000 0.440 103 I N -1.589 118.729 120.570 -0.420 0.000 2.910 103 I HA 0.671 4.843 4.170 0.003 0.000 0.310 103 I C -1.129 174.649 176.117 -0.565 0.000 1.043 103 I CA -1.407 59.637 61.300 -0.427 0.000 1.053 103 I CB 1.331 39.206 38.000 -0.210 0.000 1.242 103 I HN 0.464 nan 8.210 nan 0.000 0.452 104 F N 2.267 122.194 119.950 -0.039 0.000 2.470 104 F HA 0.756 5.285 4.527 0.002 0.000 0.329 104 F C -0.154 175.609 175.800 -0.061 0.000 1.072 104 F CA -0.913 57.062 58.000 -0.042 0.000 0.989 104 F CB 2.062 41.043 39.000 -0.032 0.000 1.193 104 F HN 0.117 nan 8.300 nan 0.000 0.481 105 V N 1.942 121.927 119.914 0.118 0.000 2.612 105 V HA 0.294 4.416 4.120 0.003 0.000 0.301 105 V C -0.691 175.376 176.094 -0.044 0.000 1.059 105 V CA -1.121 61.181 62.300 0.003 0.000 0.886 105 V CB 1.756 33.573 31.823 -0.010 0.000 1.007 105 V HN 0.497 nan 8.190 nan 0.000 0.426 106 K N 3.599 123.893 120.400 -0.177 0.000 2.349 106 K HA 0.459 4.781 4.320 0.003 0.000 0.289 106 K C 0.654 177.203 176.600 -0.085 0.000 1.064 106 K CA 0.116 56.292 56.287 -0.186 0.000 0.947 106 K CB 0.711 32.948 32.500 -0.439 0.000 1.007 106 K HN 0.960 nan 8.250 nan 0.000 0.478 107 T N 0.445 114.981 114.554 -0.031 0.000 2.814 107 T HA 0.145 4.497 4.350 0.003 0.000 0.284 107 T C 1.301 176.008 174.700 0.012 0.000 0.998 107 T CA -0.727 61.371 62.100 -0.004 0.000 0.935 107 T CB 0.393 69.261 68.868 0.000 0.000 1.167 107 T HN 0.261 nan 8.240 nan 0.000 0.545 108 L N 1.252 122.484 121.223 0.015 0.000 2.042 108 L HA -0.038 4.304 4.340 0.003 0.000 0.210 108 L C 3.156 180.036 176.870 0.018 0.000 1.076 108 L CA 2.599 57.451 54.840 0.020 0.000 0.749 108 L CB -1.462 40.607 42.059 0.016 0.000 0.893 108 L HN 1.063 nan 8.230 nan 0.000 0.432 109 T N -4.131 110.430 114.554 0.013 0.000 2.867 109 T HA 0.121 4.473 4.350 0.003 0.000 0.268 109 T C 1.601 176.308 174.700 0.012 0.000 1.057 109 T CA 1.013 63.119 62.100 0.011 0.000 1.136 109 T CB -0.271 68.601 68.868 0.008 0.000 0.874 109 T HN 0.469 nan 8.240 nan 0.000 0.466 110 G N 1.034 109.841 108.800 0.012 0.000 2.255 110 G HA2 -0.162 3.800 3.960 0.003 0.000 0.196 110 G HA3 -0.162 3.800 3.960 0.003 0.000 0.196 110 G C 0.009 174.909 174.900 0.000 0.000 0.998 110 G CA -0.395 44.712 45.100 0.012 0.000 0.656 110 G HN 0.564 nan 8.290 nan 0.000 0.490 111 K N 2.090 122.490 120.400 0.001 0.000 2.379 111 K HA 0.385 4.707 4.320 0.003 0.000 0.284 111 K C -0.106 176.494 176.600 -0.001 0.000 1.044 111 K CA 0.217 56.504 56.287 -0.000 0.000 0.974 111 K CB 0.749 33.251 32.500 0.005 0.000 0.962 111 K HN 0.184 nan 8.250 nan 0.000 0.474 112 T N 4.338 118.891 114.554 -0.001 0.000 2.794 112 T HA 0.275 4.627 4.350 0.003 0.000 0.296 112 T C 0.677 175.415 174.700 0.063 0.000 0.949 112 T CA -0.525 61.585 62.100 0.018 0.000 1.101 112 T CB 0.010 68.876 68.868 -0.004 0.000 0.905 112 T HN 0.515 nan 8.240 nan 0.000 0.516 113 I N -0.079 120.534 120.570 0.072 0.000 2.863 113 I HA 0.746 4.918 4.170 0.003 0.000 0.311 113 I C -0.423 175.752 176.117 0.097 0.000 1.026 113 I CA -0.853 60.488 61.300 0.069 0.000 1.077 113 I CB 2.135 40.151 38.000 0.025 0.000 1.262 113 I HN 0.309 nan 8.210 nan 0.000 0.461 114 T N 4.827 119.407 114.554 0.044 0.000 2.797 114 T HA 0.660 5.012 4.350 0.003 0.000 0.279 114 T C -0.579 174.058 174.700 -0.105 0.000 0.991 114 T CA -0.329 61.733 62.100 -0.063 0.000 0.979 114 T CB 1.446 70.277 68.868 -0.061 0.000 0.943 114 T HN 0.315 nan 8.240 nan 0.000 0.444 115 L N 2.857 123.977 121.223 -0.173 0.000 2.362 115 L HA 0.495 4.837 4.340 0.003 0.000 0.271 115 L C 0.064 176.841 176.870 -0.155 0.000 1.002 115 L CA -0.626 54.135 54.840 -0.132 0.000 0.818 115 L CB 1.840 43.835 42.059 -0.107 0.000 1.298 115 L HN 0.481 nan 8.230 nan 0.000 0.420 116 E N 1.845 121.979 120.200 -0.109 0.000 2.249 116 E HA 0.635 4.987 4.350 0.003 0.000 0.280 116 E C -1.059 175.490 176.600 -0.086 0.000 1.016 116 E CA -0.102 56.239 56.400 -0.099 0.000 0.830 116 E CB 2.124 31.782 29.700 -0.070 0.000 1.081 116 E HN 0.358 nan 8.360 nan 0.000 0.395 117 V N 2.214 122.077 119.914 -0.085 0.000 3.282 117 V HA 0.251 4.373 4.120 0.003 0.000 0.295 117 V C -1.581 174.477 176.094 -0.060 0.000 1.451 117 V CA -0.716 61.541 62.300 -0.070 0.000 1.062 117 V CB 2.439 34.213 31.823 -0.082 0.000 1.128 117 V HN 0.530 nan 8.190 nan 0.000 0.456 118 E N 2.818 122.989 120.200 -0.047 0.000 2.207 118 E HA 0.431 4.783 4.350 0.003 0.000 0.270 118 E C -2.175 174.403 176.600 -0.035 0.000 0.927 118 E CA -1.841 54.537 56.400 -0.038 0.000 0.799 118 E CB 1.940 31.623 29.700 -0.028 0.000 1.172 118 E HN 0.414 nan 8.360 nan 0.000 0.404 119 P HA -0.135 nan 4.420 nan 0.000 0.217 119 P C 0.443 177.732 177.300 -0.018 0.000 1.148 119 P CA 1.306 64.391 63.100 -0.025 0.000 0.834 119 P CB 0.335 32.023 31.700 -0.019 0.000 0.783 120 S N 0.491 116.181 115.700 -0.016 0.000 2.466 120 S HA 0.294 4.766 4.470 0.003 0.000 0.313 120 S C -0.965 173.629 174.600 -0.010 0.000 1.078 120 S CA -0.484 57.709 58.200 -0.011 0.000 1.115 120 S CB -0.772 62.422 63.200 -0.011 0.000 1.006 120 S HN -0.161 nan 8.310 nan 0.000 0.487 121 D N 2.647 123.045 120.400 -0.005 0.000 2.688 121 D HA 0.170 4.812 4.640 0.003 0.000 0.210 121 D C -0.187 176.121 176.300 0.012 0.000 1.333 121 D CA -0.204 53.793 54.000 -0.004 0.000 0.920 121 D CB 1.817 42.606 40.800 -0.017 0.000 1.554 121 D HN 0.596 nan 8.370 nan 0.000 0.579 122 T N -0.268 114.296 114.554 0.017 0.000 2.855 122 T HA 0.071 4.423 4.350 0.003 0.000 0.322 122 T C 1.891 176.612 174.700 0.035 0.000 1.088 122 T CA -0.577 61.544 62.100 0.035 0.000 1.104 122 T CB 0.773 69.657 68.868 0.027 0.000 0.996 122 T HN 0.215 nan 8.240 nan 0.000 0.549 123 I N 0.577 121.182 120.570 0.060 0.000 2.361 123 I HA -0.091 4.081 4.170 0.003 0.000 0.251 123 I C 2.633 178.758 176.117 0.014 0.000 1.133 123 I CA 1.182 62.501 61.300 0.031 0.000 1.413 123 I CB -1.395 36.630 38.000 0.040 0.000 1.073 123 I HN 0.780 nan 8.210 nan 0.000 0.424 124 E N 1.158 121.371 120.200 0.021 0.000 2.085 124 E HA -0.238 4.114 4.350 0.003 0.000 0.194 124 E C 1.907 178.509 176.600 0.004 0.000 0.994 124 E CA 1.313 57.721 56.400 0.013 0.000 0.801 124 E CB -0.300 29.409 29.700 0.015 0.000 0.743 124 E HN 0.522 nan 8.360 nan 0.000 0.453 125 N N -0.681 118.021 118.700 0.003 0.000 2.166 125 N HA -0.140 4.602 4.740 0.003 0.000 0.186 125 N C 1.806 177.309 175.510 -0.012 0.000 1.019 125 N CA 1.393 54.440 53.050 -0.005 0.000 0.856 125 N CB 0.186 38.670 38.487 -0.005 0.000 0.993 125 N HN -0.041 nan 8.380 nan 0.000 0.426 126 V N 0.641 120.546 119.914 -0.015 0.000 2.379 126 V HA -0.143 3.979 4.120 0.003 0.000 0.245 126 V C 1.911 177.992 176.094 -0.021 0.000 1.044 126 V CA 1.399 63.683 62.300 -0.026 0.000 1.036 126 V CB -0.362 31.440 31.823 -0.036 0.000 0.664 126 V HN 0.267 nan 8.190 nan 0.000 0.453 127 K N 0.588 120.980 120.400 -0.014 0.000 2.147 127 K HA -0.100 4.222 4.320 0.003 0.000 0.205 127 K C 2.314 178.909 176.600 -0.008 0.000 1.049 127 K CA 1.390 57.671 56.287 -0.009 0.000 0.936 127 K CB -0.380 32.118 32.500 -0.003 0.000 0.722 127 K HN 0.479 nan 8.250 nan 0.000 0.446 128 A N 1.826 124.641 122.820 -0.008 0.000 1.902 128 A HA -0.176 4.146 4.320 0.003 0.000 0.217 128 A C 1.863 179.440 177.584 -0.011 0.000 1.181 128 A CA 1.404 53.436 52.037 -0.008 0.000 0.623 128 A CB -0.224 18.771 19.000 -0.007 0.000 0.818 128 A HN 0.158 nan 8.150 nan 0.000 0.443 129 K N -0.585 119.805 120.400 -0.016 0.000 2.211 129 K HA 0.023 4.345 4.320 0.003 0.000 0.203 129 K C 1.585 178.174 176.600 -0.019 0.000 1.050 129 K CA 1.198 57.473 56.287 -0.020 0.000 0.945 129 K CB -0.251 32.232 32.500 -0.029 0.000 0.732 129 K HN 0.578 nan 8.250 nan 0.000 0.451 130 I N 0.608 121.167 120.570 -0.017 0.000 2.761 130 I HA -0.188 3.983 4.170 0.003 0.000 0.261 130 I C 2.596 178.708 176.117 -0.008 0.000 1.198 130 I CA 0.715 62.007 61.300 -0.013 0.000 1.482 130 I CB -0.101 37.892 38.000 -0.012 0.000 1.100 130 I HN 0.212 nan 8.210 nan 0.000 0.445 131 Q N 1.178 120.974 119.800 -0.007 0.000 2.172 131 Q HA -0.190 4.152 4.340 0.003 0.000 0.200 131 Q C 1.477 177.474 176.000 -0.005 0.000 0.964 131 Q CA 1.438 57.238 55.803 -0.004 0.000 0.855 131 Q CB 0.194 28.930 28.738 -0.003 0.000 0.918 131 Q HN 0.407 nan 8.270 nan 0.000 0.444 132 D N 0.914 121.309 120.400 -0.007 0.000 2.084 132 D HA -0.147 4.495 4.640 0.003 0.000 0.194 132 D C 1.481 177.777 176.300 -0.006 0.000 0.990 132 D CA 1.375 55.370 54.000 -0.007 0.000 0.826 132 D CB -0.016 40.778 40.800 -0.010 0.000 0.971 132 D HN 0.271 nan 8.370 nan 0.000 0.453 133 K N -0.059 120.337 120.400 -0.007 0.000 2.365 133 K HA 0.018 4.340 4.320 0.003 0.000 0.197 133 K C 1.482 178.080 176.600 -0.003 0.000 1.042 133 K CA 0.572 56.855 56.287 -0.005 0.000 0.987 133 K CB 0.477 32.973 32.500 -0.007 0.000 0.779 133 K HN 0.051 nan 8.250 nan 0.000 0.484 134 E N -1.154 119.045 120.200 -0.002 0.000 2.399 134 E HA 0.080 4.432 4.350 0.003 0.000 0.205 134 E C 1.285 177.885 176.600 0.001 0.000 0.906 134 E CA 0.793 57.193 56.400 -0.000 0.000 0.998 134 E CB 1.175 30.875 29.700 0.000 0.000 1.002 134 E HN 0.348 nan 8.360 nan 0.000 0.501 135 G N 1.667 110.467 108.800 -0.000 0.000 2.258 135 G HA2 -0.262 3.700 3.960 0.003 0.000 0.233 135 G HA3 -0.262 3.700 3.960 0.003 0.000 0.233 135 G C 0.412 175.313 174.900 0.001 0.000 1.006 135 G CA 0.208 45.308 45.100 0.000 0.000 0.620 135 G HN 0.212 nan 8.290 nan 0.000 0.511 136 I N 3.102 123.673 120.570 0.002 0.000 2.496 136 I HA 0.324 4.496 4.170 0.003 0.000 0.285 136 I C -1.933 174.185 176.117 0.002 0.000 1.080 136 I CA -1.996 59.306 61.300 0.003 0.000 1.404 136 I CB 1.127 39.129 38.000 0.004 0.000 1.403 136 I HN -0.086 nan 8.210 nan 0.000 0.539 137 P HA 0.140 nan 4.420 nan 0.000 0.275 137 P C -2.077 175.225 177.300 0.003 0.000 1.228 137 P CA -1.187 61.914 63.100 0.002 0.000 0.786 137 P CB 0.354 32.056 31.700 0.003 0.000 0.927 138 P HA -0.253 nan 4.420 nan 0.000 0.217 138 P C 0.720 178.024 177.300 0.006 0.000 1.162 138 P CA 1.743 64.845 63.100 0.004 0.000 0.901 138 P CB -0.157 31.545 31.700 0.003 0.000 0.793 139 D N -1.356 119.048 120.400 0.007 0.000 2.310 139 D HA -0.124 4.518 4.640 0.003 0.000 0.212 139 D C 1.582 177.887 176.300 0.008 0.000 0.965 139 D CA 1.009 55.014 54.000 0.008 0.000 0.879 139 D CB -0.313 40.492 40.800 0.008 0.000 0.921 139 D HN 0.255 nan 8.370 nan 0.000 0.510 140 Q N -0.033 119.772 119.800 0.007 0.000 2.319 140 Q HA 0.161 4.502 4.340 0.003 0.000 0.202 140 Q C 0.243 176.248 176.000 0.008 0.000 0.896 140 Q CA 0.224 56.031 55.803 0.007 0.000 0.942 140 Q CB 0.503 29.245 28.738 0.006 0.000 1.083 140 Q HN 0.359 nan 8.270 nan 0.000 0.510 141 Q N -0.255 119.550 119.800 0.008 0.000 2.204 141 Q HA 0.650 4.992 4.340 0.003 0.000 0.254 141 Q C -0.692 175.315 176.000 0.011 0.000 0.981 141 Q CA -0.790 55.019 55.803 0.009 0.000 0.897 141 Q CB 1.535 30.277 28.738 0.007 0.000 1.273 141 Q HN -0.194 nan 8.270 nan 0.000 0.464 142 R N 0.908 121.416 120.500 0.014 0.000 2.512 142 R HA 0.409 4.751 4.340 0.003 0.000 0.291 142 R C -1.875 174.436 176.300 0.019 0.000 1.097 142 R CA -0.092 56.017 56.100 0.014 0.000 0.940 142 R CB 0.958 31.268 30.300 0.016 0.000 1.198 142 R HN 0.532 nan 8.270 nan 0.000 0.429 143 L N 5.415 126.642 121.223 0.008 0.000 2.309 143 L HA 0.607 4.949 4.340 0.003 0.000 0.282 143 L C -0.439 176.441 176.870 0.017 0.000 1.036 143 L CA -0.920 53.927 54.840 0.013 0.000 0.806 143 L CB 1.453 43.502 42.059 -0.017 0.000 1.220 143 L HN 0.515 nan 8.230 nan 0.000 0.429 144 I N 3.018 123.633 120.570 0.075 0.000 2.569 144 I HA 0.527 4.699 4.170 0.003 0.000 0.296 144 I C -0.898 175.338 176.117 0.199 0.000 1.028 144 I CA -0.304 61.048 61.300 0.086 0.000 1.082 144 I CB 2.097 40.134 38.000 0.062 0.000 1.264 144 I HN 0.306 nan 8.210 nan 0.000 0.429 145 F N 5.160 125.088 119.950 -0.036 0.000 2.622 145 F HA 0.622 5.150 4.527 0.001 0.000 0.318 145 F C 0.152 175.945 175.800 -0.011 0.000 1.135 145 F CA -0.579 57.416 58.000 -0.009 0.000 1.015 145 F CB 1.690 40.654 39.000 -0.061 0.000 1.275 145 F HN 0.697 nan 8.300 nan 0.000 0.457 146 A N 3.651 125.967 122.820 -0.841 0.000 2.687 146 A HA 0.198 4.520 4.320 0.003 0.000 0.299 146 A C 1.712 179.134 177.584 -0.271 0.000 1.497 146 A CA 1.570 53.227 52.037 -0.634 0.000 0.751 146 A CB -2.208 16.347 19.000 -0.740 0.000 1.048 146 A HN 2.835 nan 8.150 nan 0.000 0.464 147 G N -1.496 107.186 108.800 -0.197 0.000 2.175 147 G HA2 -0.273 3.689 3.960 0.003 0.000 0.265 147 G HA3 -0.273 3.689 3.960 0.003 0.000 0.265 147 G C 0.075 174.932 174.900 -0.072 0.000 0.979 147 G CA 1.808 46.835 45.100 -0.123 0.000 0.663 147 G HN 2.161 nan 8.290 nan 0.000 0.533 148 K N -0.947 119.423 120.400 -0.051 0.000 2.400 148 K HA 0.722 5.044 4.320 0.003 0.000 0.246 148 K C -0.385 176.211 176.600 -0.006 0.000 0.995 148 K CA -1.125 55.155 56.287 -0.011 0.000 0.840 148 K CB 1.554 34.068 32.500 0.023 0.000 1.293 148 K HN 0.099 nan 8.250 nan 0.000 0.445 149 Q N 2.226 122.028 119.800 0.005 0.000 2.294 149 Q HA 0.244 4.586 4.340 0.003 0.000 0.257 149 Q C -1.012 174.979 176.000 -0.014 0.000 0.955 149 Q CA -0.622 55.180 55.803 -0.003 0.000 0.936 149 Q CB 0.684 29.429 28.738 0.011 0.000 1.188 149 Q HN 0.551 nan 8.270 nan 0.000 0.420 150 L N 3.548 124.711 121.223 -0.100 0.000 2.349 150 L HA 0.303 4.645 4.340 0.003 0.000 0.275 150 L C 0.274 177.148 176.870 0.007 0.000 1.115 150 L CA -0.326 54.386 54.840 -0.215 0.000 0.820 150 L CB 0.735 42.491 42.059 -0.505 0.000 1.135 150 L HN 0.597 nan 8.230 nan 0.000 0.445 151 E N 1.456 121.768 120.200 0.187 0.000 2.331 151 E HA 0.008 4.360 4.350 0.003 0.000 0.272 151 E C -0.115 176.566 176.600 0.135 0.000 1.036 151 E CA -0.613 55.880 56.400 0.155 0.000 0.864 151 E CB 1.204 31.007 29.700 0.171 0.000 1.035 151 E HN 0.524 nan 8.360 nan 0.000 0.408 152 D N 2.288 122.735 120.400 0.079 0.000 2.182 152 D HA -0.130 4.512 4.640 0.003 0.000 0.201 152 D C 1.750 178.088 176.300 0.065 0.000 0.986 152 D CA 1.264 55.299 54.000 0.059 0.000 0.847 152 D CB -0.218 40.604 40.800 0.037 0.000 0.942 152 D HN 0.674 nan 8.370 nan 0.000 0.467 153 G N 0.025 108.865 108.800 0.067 0.000 2.396 153 G HA2 -0.134 3.828 3.960 0.003 0.000 0.214 153 G HA3 -0.134 3.828 3.960 0.003 0.000 0.214 153 G C 0.854 175.787 174.900 0.056 0.000 1.166 153 G CA -0.126 45.004 45.100 0.050 0.000 0.793 153 G HN 0.097 nan 8.290 nan 0.000 0.533 154 R N 0.750 121.302 120.500 0.086 0.000 2.698 154 R HA 0.359 4.700 4.340 0.003 0.000 0.266 154 R C 0.314 176.679 176.300 0.109 0.000 1.026 154 R CA 0.105 56.235 56.100 0.050 0.000 1.102 154 R CB -0.075 30.208 30.300 -0.027 0.000 0.978 154 R HN 0.055 nan 8.270 nan 0.000 0.436 155 T N 2.838 117.410 114.554 0.030 0.000 2.922 155 T HA 0.121 4.473 4.350 0.003 0.000 0.285 155 T C 1.382 176.153 174.700 0.118 0.000 1.005 155 T CA -0.686 61.446 62.100 0.053 0.000 1.061 155 T CB 0.859 69.729 68.868 0.004 0.000 1.007 155 T HN 0.318 nan 8.240 nan 0.000 0.502 156 L N 2.744 124.024 121.223 0.095 0.000 2.129 156 L HA -0.141 4.201 4.340 0.003 0.000 0.212 156 L C 2.601 179.511 176.870 0.067 0.000 1.087 156 L CA 1.973 56.861 54.840 0.080 0.000 0.757 156 L CB -0.783 41.270 42.059 -0.010 0.000 0.896 156 L HN 0.844 nan 8.230 nan 0.000 0.434 157 S N -2.662 113.055 115.700 0.029 0.000 2.470 157 S HA -0.070 4.402 4.470 0.003 0.000 0.225 157 S C 1.578 176.176 174.600 -0.003 0.000 1.006 157 S CA 0.585 58.791 58.200 0.010 0.000 0.934 157 S CB -0.373 62.824 63.200 -0.006 0.000 0.778 157 S HN 0.383 nan 8.310 nan 0.000 0.517 158 D N 0.935 121.302 120.400 -0.054 0.000 2.219 158 D HA -0.023 4.619 4.640 0.003 0.000 0.205 158 D C 0.764 176.932 176.300 -0.219 0.000 0.970 158 D CA 1.050 54.943 54.000 -0.179 0.000 0.851 158 D CB -0.337 40.273 40.800 -0.317 0.000 0.943 158 D HN 0.590 nan 8.370 nan 0.000 0.488 159 Y N -0.073 120.243 120.300 0.027 0.000 2.457 159 Y HA 0.187 4.738 4.550 0.003 0.000 0.263 159 Y C 0.528 176.487 175.900 0.097 0.000 1.164 159 Y CA -0.172 57.975 58.100 0.077 0.000 1.274 159 Y CB -0.340 38.169 38.460 0.083 0.000 1.097 159 Y HN -0.095 nan 8.280 nan 0.000 0.523 160 N N 0.840 119.631 118.700 0.152 0.000 2.758 160 N HA -0.210 4.532 4.740 0.003 0.000 0.248 160 N C -0.889 174.671 175.510 0.082 0.000 1.076 160 N CA -0.148 52.969 53.050 0.111 0.000 0.696 160 N CB -0.976 37.592 38.487 0.135 0.000 0.979 160 N HN 0.230 nan 8.380 nan 0.000 0.550 161 I N 1.795 122.340 120.570 -0.041 0.000 2.421 161 I HA 0.017 4.189 4.170 0.003 0.000 0.291 161 I C 1.166 177.219 176.117 -0.107 0.000 1.089 161 I CA 0.018 61.170 61.300 -0.246 0.000 1.354 161 I CB 0.701 38.446 38.000 -0.425 0.000 1.413 161 I HN 0.168 nan 8.210 nan 0.000 0.513 162 Q N 5.804 125.578 119.800 -0.043 0.000 2.394 162 Q HA 0.331 4.673 4.340 0.003 0.000 0.166 162 Q C 1.116 177.112 176.000 -0.006 0.000 1.037 162 Q CA -0.733 55.069 55.803 -0.001 0.000 1.023 162 Q CB 0.362 29.130 28.738 0.049 0.000 2.067 162 Q HN 0.418 nan 8.270 nan 0.000 0.502 163 K N 0.931 121.343 120.400 0.019 0.000 2.125 163 K HA -0.216 4.106 4.320 0.003 0.000 0.232 163 K C 0.615 177.229 176.600 0.023 0.000 0.868 163 K CA 1.873 58.174 56.287 0.024 0.000 1.003 163 K CB -0.156 32.376 32.500 0.053 0.000 0.615 163 K HN 0.435 nan 8.250 nan 0.000 0.685 164 E N 1.332 121.596 120.200 0.106 0.000 3.012 164 E HA 0.191 4.543 4.350 0.003 0.000 0.228 164 E C -0.879 175.906 176.600 0.310 0.000 1.184 164 E CA -0.023 56.519 56.400 0.236 0.000 1.407 164 E CB 0.960 30.935 29.700 0.458 0.000 1.438 164 E HN 0.148 nan 8.360 nan 0.000 0.435 165 S N 0.841 116.636 115.700 0.158 0.000 2.576 165 S HA 0.187 4.659 4.470 0.003 0.000 0.276 165 S C 0.400 175.148 174.600 0.246 0.000 1.339 165 S CA 0.107 58.414 58.200 0.178 0.000 1.039 165 S CB 1.068 64.231 63.200 -0.061 0.000 0.902 165 S HN 0.260 nan 8.310 nan 0.000 0.516 166 T N 3.806 118.553 114.554 0.320 0.000 2.807 166 T HA 0.615 4.967 4.350 0.003 0.000 0.279 166 T C -0.685 174.187 174.700 0.286 0.000 0.993 166 T CA -0.757 61.504 62.100 0.267 0.000 0.970 166 T CB -0.013 68.961 68.868 0.177 0.000 0.950 166 T HN 0.411 nan 8.240 nan 0.000 0.441 167 L N 3.785 125.093 121.223 0.142 0.000 2.313 167 L HA 0.615 4.957 4.340 0.003 0.000 0.268 167 L C -0.581 176.278 176.870 -0.018 0.000 1.010 167 L CA -1.234 53.704 54.840 0.163 0.000 0.814 167 L CB 1.663 43.764 42.059 0.070 0.000 1.304 167 L HN 0.689 nan 8.230 nan 0.000 0.441 168 H N 1.467 120.586 119.070 0.083 0.000 2.481 168 H HA 0.406 4.964 4.556 0.003 0.000 0.333 168 H C -0.722 174.624 175.328 0.031 0.000 1.066 168 H CA -0.437 55.641 56.048 0.049 0.000 1.209 168 H CB 1.997 31.781 29.762 0.036 0.000 1.445 168 H HN 0.248 nan 8.280 nan 0.000 0.488 169 L N 5.732 127.002 121.223 0.079 0.000 2.272 169 L HA 0.537 4.879 4.340 0.003 0.000 0.289 169 L C -0.731 176.176 176.870 0.061 0.000 1.032 169 L CA -0.756 54.115 54.840 0.052 0.000 0.810 169 L CB 0.280 42.350 42.059 0.019 0.000 1.205 169 L HN 0.559 nan 8.230 nan 0.000 0.422 170 V N 3.478 123.423 119.914 0.052 0.000 2.960 170 V HA 0.544 4.666 4.120 0.003 0.000 0.315 170 V C -0.848 175.262 176.094 0.027 0.000 1.087 170 V CA -1.119 61.206 62.300 0.042 0.000 0.982 170 V CB 2.222 34.069 31.823 0.041 0.000 1.039 170 V HN 0.668 nan 8.190 nan 0.000 0.437 171 L N 3.501 124.736 121.223 0.021 0.000 2.255 171 L HA 0.553 4.895 4.340 0.003 0.000 0.289 171 L C 0.200 177.078 176.870 0.013 0.000 1.046 171 L CA -0.178 54.671 54.840 0.016 0.000 0.816 171 L CB 0.722 42.789 42.059 0.014 0.000 1.197 171 L HN 0.901 nan 8.230 nan 0.000 0.427 172 R N 6.689 127.196 120.500 0.012 0.000 2.202 172 R HA 0.594 4.936 4.340 0.003 0.000 0.334 172 R C -1.648 174.657 176.300 0.009 0.000 1.036 172 R CA -0.154 55.952 56.100 0.011 0.000 0.878 172 R CB 0.163 30.469 30.300 0.011 0.000 1.067 172 R HN 0.756 nan 8.270 nan 0.000 0.457 173 L N 0.000 121.228 121.223 0.008 0.000 2.949 173 L HA 0.000 4.342 4.340 0.003 0.000 0.249 173 L CA 0.000 54.844 54.840 0.007 0.000 0.813 173 L CB 0.000 42.063 42.059 0.007 0.000 0.961 173 L HN 0.000 nan 8.230 nan 0.000 0.502