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 1m8v_1_H DATA FIRST_RESID 103 DATA SEQUENCE ERPLDVIHRS LDKDVLVILK KGFEFRGRLI GYDIHLNVVL ADAEMIQDGE DATA SEQUENCE VVKRYGKIVI RGDNVLAISP T 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 103 E HA 0.000 nan 4.350 nan 0.000 0.000 103 E C 0.000 176.593 176.600 -0.011 0.000 0.000 103 E CA 0.000 56.396 56.400 -0.007 0.000 0.000 103 E CB 0.000 29.697 29.700 -0.006 0.000 0.000 104 R N 1.783 122.275 120.500 -0.012 0.000 2.582 104 R HA 0.248 4.587 4.340 -0.001 0.000 0.271 104 R C -2.010 174.277 176.300 -0.022 0.000 1.078 104 R CA -1.064 55.027 56.100 -0.015 0.000 1.127 104 R CB 0.181 30.472 30.300 -0.014 0.000 1.038 104 R HN 0.104 nan 8.270 nan 0.000 0.500 105 P HA -0.253 nan 4.420 nan 0.000 0.216 105 P C 1.159 178.422 177.300 -0.061 0.000 1.167 105 P CA 1.653 64.731 63.100 -0.037 0.000 0.933 105 P CB 0.059 31.742 31.700 -0.028 0.000 0.793 106 L N -1.393 119.799 121.223 -0.053 0.000 2.201 106 L HA -0.146 4.193 4.340 -0.001 0.000 0.212 106 L C 2.007 178.850 176.870 -0.045 0.000 1.105 106 L CA 1.226 56.020 54.840 -0.076 0.000 0.775 106 L CB -0.904 41.148 42.059 -0.011 0.000 0.913 106 L HN 0.008 nan 8.230 nan 0.000 0.440 107 D N -0.049 120.339 120.400 -0.021 0.000 2.097 107 D HA -0.161 4.478 4.640 -0.001 0.000 0.195 107 D C 2.336 178.641 176.300 0.008 0.000 0.989 107 D CA 1.244 55.248 54.000 0.006 0.000 0.827 107 D CB -0.239 40.559 40.800 -0.002 0.000 0.966 107 D HN 0.110 nan 8.370 nan 0.000 0.456 108 V N 1.544 121.443 119.914 -0.025 0.000 2.295 108 V HA -0.209 3.911 4.120 -0.001 0.000 0.246 108 V C 2.555 178.604 176.094 -0.074 0.000 1.049 108 V CA 1.157 63.436 62.300 -0.037 0.000 1.024 108 V CB -0.375 31.425 31.823 -0.038 0.000 0.648 108 V HN 0.192 nan 8.190 nan 0.000 0.447 109 I N -0.413 120.074 120.570 -0.139 0.000 2.493 109 I HA -0.251 3.919 4.170 -0.001 0.000 0.254 109 I C 2.430 178.339 176.117 -0.347 0.000 1.160 109 I CA 1.824 62.963 61.300 -0.267 0.000 1.445 109 I CB -0.509 37.253 38.000 -0.397 0.000 1.086 109 I HN 0.425 nan 8.210 nan 0.000 0.433 110 H N 1.255 120.144 119.070 -0.302 0.000 2.436 110 H HA 0.042 4.598 4.556 -0.000 0.000 0.294 110 H C 2.236 177.549 175.328 -0.026 0.000 1.048 110 H CA 1.221 57.193 56.048 -0.128 0.000 1.353 110 H CB 0.221 29.980 29.762 -0.004 0.000 1.414 110 H HN 0.077 nan 8.280 nan 0.000 0.536 111 R N -0.508 119.994 120.500 0.003 0.000 2.236 111 R HA 0.057 4.396 4.340 -0.001 0.000 0.208 111 R C 1.481 177.751 176.300 -0.051 0.000 1.036 111 R CA 0.977 57.073 56.100 -0.006 0.000 1.001 111 R CB 0.291 30.607 30.300 0.025 0.000 0.896 111 R HN 0.174 nan 8.270 nan 0.000 0.464 112 S N 0.725 116.380 115.700 -0.075 0.000 2.593 112 S HA 0.139 4.609 4.470 -0.001 0.000 0.217 112 S C 0.657 175.222 174.600 -0.059 0.000 0.966 112 S CA -0.185 57.981 58.200 -0.058 0.000 0.914 112 S CB 0.098 63.264 63.200 -0.055 0.000 0.776 112 S HN 0.187 nan 8.310 nan 0.000 0.523 113 L N 2.748 123.915 121.223 -0.094 0.000 2.559 113 L HA -0.071 4.268 4.340 -0.001 0.000 0.282 113 L C 0.422 177.269 176.870 -0.039 0.000 1.232 113 L CA 0.500 55.301 54.840 -0.066 0.000 0.885 113 L CB 0.119 42.101 42.059 -0.129 0.000 1.131 113 L HN 0.294 nan 8.230 nan 0.000 0.498 114 D N 0.844 121.235 120.400 -0.014 0.000 3.079 114 D HA -0.177 4.462 4.640 -0.001 0.000 0.214 114 D C -0.003 176.295 176.300 -0.002 0.000 1.145 114 D CA 1.231 55.228 54.000 -0.006 0.000 0.958 114 D CB -0.572 40.222 40.800 -0.009 0.000 1.117 114 D HN 0.563 nan 8.370 nan 0.000 0.416 115 K N 0.107 120.505 120.400 -0.004 0.000 2.306 115 K HA 0.381 4.701 4.320 -0.001 0.000 0.236 115 K C -0.449 176.157 176.600 0.009 0.000 1.013 115 K CA -0.853 55.434 56.287 0.000 0.000 0.857 115 K CB 1.258 33.754 32.500 -0.007 0.000 1.214 115 K HN -0.214 nan 8.250 nan 0.000 0.449 116 D N 1.859 122.266 120.400 0.013 0.000 2.312 116 D HA 0.227 4.866 4.640 -0.001 0.000 0.252 116 D C -0.625 175.688 176.300 0.022 0.000 1.150 116 D CA -0.076 53.938 54.000 0.022 0.000 0.870 116 D CB 1.222 42.036 40.800 0.024 0.000 1.153 116 D HN 0.286 nan 8.370 nan 0.000 0.457 117 V N -0.040 119.893 119.914 0.032 0.000 3.040 117 V HA 0.652 4.771 4.120 -0.001 0.000 0.312 117 V C -0.964 175.163 176.094 0.054 0.000 1.115 117 V CA -1.173 61.146 62.300 0.032 0.000 0.998 117 V CB 2.078 33.914 31.823 0.022 0.000 1.042 117 V HN 0.262 nan 8.190 nan 0.000 0.433 118 L N 2.922 124.176 121.223 0.051 0.000 2.305 118 L HA 0.784 5.124 4.340 -0.001 0.000 0.284 118 L C -0.640 176.277 176.870 0.079 0.000 1.013 118 L CA -0.205 54.677 54.840 0.071 0.000 0.819 118 L CB 1.636 43.726 42.059 0.051 0.000 1.227 118 L HN 0.642 nan 8.230 nan 0.000 0.417 119 V N 7.112 127.102 119.914 0.128 0.000 2.328 119 V HA 0.404 4.524 4.120 -0.001 0.000 0.278 119 V C 0.198 176.379 176.094 0.144 0.000 1.021 119 V CA -0.356 62.023 62.300 0.132 0.000 0.838 119 V CB 1.163 33.086 31.823 0.167 0.000 0.999 119 V HN 0.598 nan 8.190 nan 0.000 0.447 120 I N 6.238 126.854 120.570 0.077 0.000 2.301 120 I HA 0.319 4.489 4.170 -0.001 0.000 0.292 120 I C -0.031 176.090 176.117 0.007 0.000 1.046 120 I CA -0.138 61.187 61.300 0.041 0.000 1.282 120 I CB 0.887 38.896 38.000 0.016 0.000 1.409 120 I HN 0.348 nan 8.210 nan 0.000 0.484 121 L N 6.949 128.147 121.223 -0.042 0.000 2.375 121 L HA 0.277 4.616 4.340 -0.001 0.000 0.271 121 L C 1.484 178.242 176.870 -0.187 0.000 1.107 121 L CA -0.539 54.217 54.840 -0.140 0.000 0.806 121 L CB 1.124 42.991 42.059 -0.321 0.000 1.146 121 L HN 0.631 nan 8.230 nan 0.000 0.447 122 K N 1.207 121.519 120.400 -0.147 0.000 2.034 122 K HA -0.151 4.168 4.320 -0.001 0.000 0.214 122 K C 0.913 177.416 176.600 -0.161 0.000 1.051 122 K CA 1.297 57.514 56.287 -0.118 0.000 0.931 122 K CB -0.097 32.352 32.500 -0.084 0.000 0.715 122 K HN 0.427 nan 8.250 nan 0.000 0.446 123 K N 0.086 120.335 120.400 -0.251 0.000 2.343 123 K HA -0.027 4.293 4.320 -0.001 0.000 0.250 123 K C 1.160 177.588 176.600 -0.287 0.000 1.087 123 K CA 0.543 56.673 56.287 -0.262 0.000 0.853 123 K CB -0.367 31.941 32.500 -0.321 0.000 1.133 123 K HN 0.260 nan 8.250 nan 0.000 0.509 124 G N 1.078 109.783 108.800 -0.158 0.000 3.455 124 G HA2 0.359 4.318 3.960 -0.001 0.000 0.250 124 G HA3 0.359 4.318 3.960 -0.001 0.000 0.250 124 G C -0.350 174.651 174.900 0.169 0.000 1.071 124 G CA -0.047 45.059 45.100 0.009 0.000 1.812 124 G HN 0.377 nan 8.290 nan 0.000 0.643 125 F N -2.350 117.586 119.950 -0.025 0.000 3.031 125 F HA 0.614 5.140 4.527 -0.001 0.000 0.326 125 F C -1.086 174.674 175.800 -0.067 0.000 1.143 125 F CA -1.680 56.278 58.000 -0.070 0.000 0.871 125 F CB 0.802 39.725 39.000 -0.128 0.000 1.377 125 F HN 0.251 nan 8.300 nan 0.000 0.462 126 E N 0.303 120.629 120.200 0.209 0.000 2.429 126 E HA 0.722 5.072 4.350 -0.001 0.000 0.276 126 E C -2.217 174.349 176.600 -0.056 0.000 0.953 126 E CA -0.931 55.538 56.400 0.115 0.000 0.787 126 E CB 3.187 32.934 29.700 0.077 0.000 1.307 126 E HN 0.479 nan 8.360 nan 0.000 0.458 127 F N 0.248 120.291 119.950 0.156 0.000 2.540 127 F HA 0.518 5.045 4.527 -0.001 0.000 0.317 127 F C 0.064 175.917 175.800 0.087 0.000 1.104 127 F CA -0.770 57.309 58.000 0.130 0.000 0.913 127 F CB 2.496 41.568 39.000 0.120 0.000 1.170 127 F HN 0.283 nan 8.300 nan 0.000 0.450 128 R N 1.641 122.289 120.500 0.247 0.000 2.599 128 R HA 0.858 5.197 4.340 -0.001 0.000 0.295 128 R C -0.644 175.749 176.300 0.155 0.000 0.963 128 R CA -0.591 55.602 56.100 0.156 0.000 0.883 128 R CB 1.947 32.304 30.300 0.095 0.000 1.171 128 R HN 0.921 nan 8.270 nan 0.000 0.450 129 G N 2.082 110.950 108.800 0.113 0.000 2.322 129 G HA2 0.103 4.062 3.960 -0.001 0.000 0.295 129 G HA3 0.103 4.062 3.960 -0.001 0.000 0.295 129 G C -1.879 173.059 174.900 0.063 0.000 1.369 129 G CA -1.033 44.123 45.100 0.093 0.000 0.821 129 G HN 0.568 nan 8.290 nan 0.000 0.536 130 R N -0.110 120.421 120.500 0.051 0.000 2.298 130 R HA 0.519 4.859 4.340 -0.001 0.000 0.310 130 R C -0.500 175.820 176.300 0.033 0.000 1.068 130 R CA -0.616 55.505 56.100 0.035 0.000 0.957 130 R CB 0.770 31.087 30.300 0.029 0.000 1.003 130 R HN 0.479 nan 8.270 nan 0.000 0.454 131 L N 7.241 128.480 121.223 0.026 0.000 2.313 131 L HA 0.196 4.535 4.340 -0.001 0.000 0.282 131 L C 0.553 177.441 176.870 0.031 0.000 1.092 131 L CA 0.393 55.251 54.840 0.030 0.000 0.831 131 L CB 1.014 43.086 42.059 0.021 0.000 1.159 131 L HN 0.840 nan 8.230 nan 0.000 0.442 132 I N 1.389 121.981 120.570 0.037 0.000 4.288 132 I HA 0.644 4.813 4.170 -0.001 0.000 0.331 132 I C 0.616 176.756 176.117 0.038 0.000 1.322 132 I CA 0.046 61.363 61.300 0.029 0.000 1.149 132 I CB 0.351 38.361 38.000 0.016 0.000 1.112 132 I HN 0.608 nan 8.210 nan 0.000 0.403 133 G N 0.993 109.836 108.800 0.073 0.000 2.579 133 G HA2 0.541 4.501 3.960 -0.001 0.000 0.292 133 G HA3 0.541 4.501 3.960 -0.001 0.000 0.292 133 G C -1.823 173.163 174.900 0.144 0.000 1.484 133 G CA -0.406 44.729 45.100 0.059 0.000 0.813 133 G HN 0.357 nan 8.290 nan 0.000 0.515 134 Y N -0.772 119.530 120.300 0.003 0.000 2.788 134 Y HA 0.816 5.365 4.550 -0.001 0.000 0.335 134 Y C -1.176 174.739 175.900 0.025 0.000 1.287 134 Y CA -0.864 57.243 58.100 0.012 0.000 1.068 134 Y CB 1.193 39.661 38.460 0.014 0.000 1.340 134 Y HN 0.842 nan 8.280 nan 0.000 0.449 135 D N -0.209 120.229 120.400 0.063 0.000 2.798 135 D HA 0.272 4.911 4.640 -0.001 0.000 0.308 135 D C -0.128 176.257 176.300 0.142 0.000 1.187 135 D CA -0.628 53.360 54.000 -0.020 0.000 1.033 135 D CB 0.979 41.790 40.800 0.018 0.000 1.445 135 D HN 0.580 nan 8.370 nan 0.000 0.550 136 I N -0.602 119.957 120.570 -0.018 0.000 2.830 136 I HA -0.037 4.133 4.170 -0.001 0.000 0.263 136 I C 1.167 177.199 176.117 -0.143 0.000 1.230 136 I CA 1.209 62.456 61.300 -0.088 0.000 1.480 136 I CB -0.497 37.379 38.000 -0.207 0.000 1.095 136 I HN 0.400 nan 8.210 nan 0.000 0.455 137 H N -0.763 118.340 119.070 0.054 0.000 2.547 137 H HA 0.221 4.776 4.556 -0.001 0.000 0.266 137 H C 0.793 176.147 175.328 0.043 0.000 0.988 137 H CA 0.256 56.325 56.048 0.036 0.000 1.147 137 H CB 0.308 30.081 29.762 0.019 0.000 1.365 137 H HN 0.083 nan 8.280 nan 0.000 0.589 138 L N 0.243 121.559 121.223 0.154 0.000 4.613 138 L HA -0.234 4.105 4.340 -0.001 0.000 0.409 138 L C -0.765 176.176 176.870 0.119 0.000 1.100 138 L CA 0.145 55.060 54.840 0.124 0.000 1.029 138 L CB -1.516 40.586 42.059 0.072 0.000 2.137 138 L HN 0.375 nan 8.230 nan 0.000 0.713 139 N N 0.083 118.867 118.700 0.140 0.000 2.492 139 N HA 0.535 5.274 4.740 -0.001 0.000 0.262 139 N C 0.160 175.732 175.510 0.103 0.000 1.202 139 N CA 0.657 53.759 53.050 0.088 0.000 0.926 139 N CB 1.206 39.737 38.487 0.073 0.000 1.078 139 N HN 0.276 nan 8.380 nan 0.000 0.454 140 V N -0.805 119.140 119.914 0.052 0.000 2.864 140 V HA 0.718 4.838 4.120 -0.001 0.000 0.314 140 V C -0.277 175.822 176.094 0.008 0.000 1.073 140 V CA -0.857 61.481 62.300 0.064 0.000 0.956 140 V CB 1.954 33.803 31.823 0.043 0.000 1.023 140 V HN 0.212 nan 8.190 nan 0.000 0.435 141 V N 4.678 124.607 119.914 0.025 0.000 2.487 141 V HA 0.572 4.691 4.120 -0.001 0.000 0.298 141 V C -0.273 175.821 176.094 -0.001 0.000 1.028 141 V CA -0.348 61.946 62.300 -0.010 0.000 0.860 141 V CB 1.332 33.153 31.823 -0.003 0.000 0.991 141 V HN 0.833 nan 8.190 nan 0.000 0.427 142 L N 3.824 125.033 121.223 -0.024 0.000 2.342 142 L HA 0.932 5.272 4.340 -0.001 0.000 0.271 142 L C 0.124 177.008 176.870 0.023 0.000 1.008 142 L CA -0.655 54.190 54.840 0.008 0.000 0.818 142 L CB 2.077 44.146 42.059 0.017 0.000 1.296 142 L HN 0.713 nan 8.230 nan 0.000 0.427 143 A N 0.836 123.680 122.820 0.040 0.000 2.337 143 A HA 0.591 4.910 4.320 -0.001 0.000 0.329 143 A C -0.692 176.931 177.584 0.064 0.000 1.146 143 A CA -0.431 51.634 52.037 0.047 0.000 0.800 143 A CB 0.686 19.706 19.000 0.033 0.000 1.220 143 A HN 0.881 nan 8.150 nan 0.000 0.472 144 D N -0.415 120.029 120.400 0.074 0.000 2.812 144 D HA -0.139 4.500 4.640 -0.001 0.000 0.237 144 D C 0.203 176.567 176.300 0.107 0.000 1.162 144 D CA 1.416 55.462 54.000 0.076 0.000 0.740 144 D CB -1.413 39.418 40.800 0.052 0.000 1.000 144 D HN 1.035 nan 8.370 nan 0.000 0.416 145 A N 0.952 123.871 122.820 0.166 0.000 2.295 145 A HA 0.620 4.940 4.320 -0.001 0.000 0.318 145 A C 0.312 178.066 177.584 0.283 0.000 1.134 145 A CA -0.515 51.668 52.037 0.243 0.000 0.827 145 A CB 1.356 20.535 19.000 0.298 0.000 1.136 145 A HN 0.164 nan 8.150 nan 0.000 0.493 146 E N 1.376 121.737 120.200 0.267 0.000 2.234 146 E HA 0.346 4.695 4.350 -0.001 0.000 0.266 146 E C -1.051 175.627 176.600 0.129 0.000 0.877 146 E CA -0.492 56.005 56.400 0.162 0.000 0.758 146 E CB 2.185 31.923 29.700 0.063 0.000 1.170 146 E HN 0.718 nan 8.360 nan 0.000 0.415 147 M N 4.454 124.058 119.600 0.007 0.000 2.146 147 M HA 0.320 4.800 4.480 -0.001 0.000 0.352 147 M C -1.232 174.902 176.300 -0.277 0.000 1.343 147 M CA -0.102 54.944 55.300 -0.425 0.000 1.115 147 M CB 0.295 32.652 32.600 -0.406 0.000 1.657 147 M HN 0.534 nan 8.290 nan 0.000 0.471 148 I N 4.507 124.924 120.570 -0.255 0.000 2.412 148 I HA 0.371 4.541 4.170 -0.001 0.000 0.296 148 I C -0.563 175.503 176.117 -0.084 0.000 0.987 148 I CA -0.563 60.667 61.300 -0.117 0.000 1.180 148 I CB 1.941 39.914 38.000 -0.045 0.000 1.340 148 I HN 0.665 nan 8.210 nan 0.000 0.455 149 Q N 4.851 124.615 119.800 -0.060 0.000 2.263 149 Q HA 0.203 4.542 4.340 -0.001 0.000 0.262 149 Q C -1.184 174.810 176.000 -0.009 0.000 0.984 149 Q CA -0.458 55.334 55.803 -0.019 0.000 0.813 149 Q CB 1.331 30.033 28.738 -0.060 0.000 1.299 149 Q HN 0.647 nan 8.270 nan 0.000 0.428 150 D N 3.131 123.538 120.400 0.011 0.000 2.837 150 D HA -0.237 4.403 4.640 -0.001 0.000 0.230 150 D C 0.646 176.945 176.300 -0.001 0.000 1.152 150 D CA 1.795 55.798 54.000 0.006 0.000 0.736 150 D CB -1.150 39.651 40.800 0.003 0.000 1.084 150 D HN 1.111 nan 8.370 nan 0.000 0.429 151 G N -1.132 107.666 108.800 -0.002 0.000 2.176 151 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.253 151 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.253 151 G C 0.047 174.940 174.900 -0.013 0.000 0.979 151 G CA 0.531 45.628 45.100 -0.005 0.000 0.641 151 G HN 0.380 nan 8.290 nan 0.000 0.530 152 E N -0.288 119.899 120.200 -0.021 0.000 2.221 152 E HA 0.628 4.978 4.350 -0.001 0.000 0.268 152 E C 0.029 176.601 176.600 -0.046 0.000 0.933 152 E CA -0.915 55.467 56.400 -0.030 0.000 0.809 152 E CB 2.022 31.704 29.700 -0.030 0.000 1.190 152 E HN 0.179 nan 8.360 nan 0.000 0.406 153 V N 2.494 122.381 119.914 -0.046 0.000 2.408 153 V HA 0.040 4.159 4.120 -0.001 0.000 0.267 153 V C 1.333 177.381 176.094 -0.077 0.000 1.047 153 V CA -0.131 62.133 62.300 -0.060 0.000 0.937 153 V CB 0.825 32.622 31.823 -0.043 0.000 0.999 153 V HN 0.616 nan 8.190 nan 0.000 0.472 154 V N 2.180 122.030 119.914 -0.106 0.000 3.307 154 V HA 0.435 4.555 4.120 -0.001 0.000 0.253 154 V C 0.562 176.579 176.094 -0.128 0.000 1.149 154 V CA 0.622 62.854 62.300 -0.114 0.000 1.112 154 V CB -0.239 31.499 31.823 -0.141 0.000 0.777 154 V HN 0.719 nan 8.190 nan 0.000 0.464 155 K N -0.232 120.082 120.400 -0.144 0.000 2.575 155 K HA 0.635 4.954 4.320 -0.001 0.000 0.279 155 K C -1.327 175.110 176.600 -0.271 0.000 0.969 155 K CA -0.707 55.441 56.287 -0.232 0.000 0.868 155 K CB 2.485 34.831 32.500 -0.255 0.000 1.457 155 K HN 0.210 nan 8.250 nan 0.000 0.426 156 R N 1.795 122.028 120.500 -0.444 0.000 2.621 156 R HA 0.441 4.781 4.340 -0.001 0.000 0.292 156 R C -1.482 174.504 176.300 -0.522 0.000 0.969 156 R CA -0.846 55.069 56.100 -0.307 0.000 0.887 156 R CB 1.537 31.750 30.300 -0.144 0.000 1.180 156 R HN 0.464 nan 8.270 nan 0.000 0.450 157 Y N -0.670 119.672 120.300 0.071 0.000 2.373 157 Y HA 0.255 4.804 4.550 -0.001 0.000 0.336 157 Y C 1.250 177.172 175.900 0.037 0.000 0.979 157 Y CA -0.793 57.339 58.100 0.053 0.000 1.080 157 Y CB 2.168 40.666 38.460 0.063 0.000 1.190 157 Y HN 0.874 nan 8.280 nan 0.000 0.446 158 G N 2.122 111.010 108.800 0.148 0.000 2.442 158 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.219 158 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.219 158 G C 0.189 175.144 174.900 0.091 0.000 1.141 158 G CA 0.826 45.980 45.100 0.091 0.000 0.763 158 G HN 0.446 nan 8.290 nan 0.000 0.554 159 K N -1.080 119.383 120.400 0.104 0.000 2.557 159 K HA 0.585 4.904 4.320 -0.001 0.000 0.257 159 K C -2.229 174.383 176.600 0.020 0.000 0.933 159 K CA -0.802 55.518 56.287 0.054 0.000 0.820 159 K CB 1.859 34.376 32.500 0.029 0.000 1.330 159 K HN 0.040 nan 8.250 nan 0.000 0.432 160 I N 3.724 124.262 120.570 -0.053 0.000 2.692 160 I HA 0.342 4.512 4.170 -0.001 0.000 0.293 160 I C -1.572 174.434 176.117 -0.184 0.000 1.200 160 I CA -0.928 60.265 61.300 -0.178 0.000 1.036 160 I CB 2.104 39.871 38.000 -0.388 0.000 1.258 160 I HN 0.370 nan 8.210 nan 0.000 0.421 161 V N 8.067 127.877 119.914 -0.173 0.000 2.350 161 V HA 0.411 4.531 4.120 -0.001 0.000 0.276 161 V C 0.188 176.177 176.094 -0.176 0.000 1.028 161 V CA -0.331 61.888 62.300 -0.135 0.000 0.860 161 V CB 1.176 32.948 31.823 -0.085 0.000 0.990 161 V HN 0.428 nan 8.190 nan 0.000 0.453 162 I N 5.152 125.617 120.570 -0.174 0.000 2.331 162 I HA 0.433 4.603 4.170 -0.001 0.000 0.292 162 I C 0.659 176.727 176.117 -0.082 0.000 0.998 162 I CA -0.485 60.710 61.300 -0.175 0.000 1.267 162 I CB 1.074 38.949 38.000 -0.209 0.000 1.386 162 I HN 0.542 nan 8.210 nan 0.000 0.476 163 R N 4.624 125.084 120.500 -0.066 0.000 2.351 163 R HA 0.122 4.462 4.340 -0.001 0.000 0.318 163 R C 1.358 177.650 176.300 -0.014 0.000 1.055 163 R CA 0.217 56.295 56.100 -0.037 0.000 0.968 163 R CB 0.797 31.072 30.300 -0.042 0.000 0.974 163 R HN 0.931 nan 8.270 nan 0.000 0.439 164 G N 3.786 112.594 108.800 0.013 0.000 2.596 164 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.223 164 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.223 164 G C 0.869 175.782 174.900 0.020 0.000 1.120 164 G CA 1.265 46.385 45.100 0.034 0.000 0.752 164 G HN 0.892 nan 8.290 nan 0.000 0.596 165 D N 0.172 120.578 120.400 0.010 0.000 2.378 165 D HA -0.025 4.615 4.640 -0.001 0.000 0.227 165 D C 1.526 177.821 176.300 -0.009 0.000 1.012 165 D CA 0.362 54.364 54.000 0.004 0.000 0.905 165 D CB -0.486 40.313 40.800 -0.002 0.000 0.895 165 D HN 0.291 nan 8.370 nan 0.000 0.532 166 N N 0.056 118.749 118.700 -0.012 0.000 2.325 166 N HA 0.037 4.776 4.740 -0.001 0.000 0.182 166 N C -0.015 175.476 175.510 -0.032 0.000 1.088 166 N CA 0.005 53.039 53.050 -0.026 0.000 0.879 166 N CB 1.364 39.842 38.487 -0.016 0.000 0.983 166 N HN 0.087 nan 8.380 nan 0.000 0.471 167 V N 2.053 121.960 119.914 -0.012 0.000 2.583 167 V HA 0.069 4.189 4.120 -0.001 0.000 0.287 167 V C 1.340 177.426 176.094 -0.013 0.000 1.051 167 V CA -0.077 62.219 62.300 -0.005 0.000 1.010 167 V CB 1.904 33.733 31.823 0.010 0.000 0.988 167 V HN 0.065 nan 8.190 nan 0.000 0.478 168 L N 4.617 125.830 121.223 -0.016 0.000 2.349 168 L HA 0.705 5.044 4.340 -0.001 0.000 0.200 168 L C 0.720 177.585 176.870 -0.007 0.000 1.064 168 L CA 1.329 56.159 54.840 -0.018 0.000 0.821 168 L CB 0.282 42.324 42.059 -0.029 0.000 1.027 168 L HN 0.769 nan 8.230 nan 0.000 0.476 169 A N -0.737 122.082 122.820 -0.001 0.000 2.612 169 A HA 0.657 4.976 4.320 -0.001 0.000 0.293 169 A C -1.552 176.038 177.584 0.011 0.000 1.075 169 A CA -0.460 51.578 52.037 0.002 0.000 0.680 169 A CB 0.973 19.974 19.000 0.000 0.000 1.279 169 A HN 0.023 nan 8.150 nan 0.000 0.411 170 I N 1.102 121.675 120.570 0.005 0.000 2.478 170 I HA 0.480 4.650 4.170 -0.001 0.000 0.287 170 I C -0.146 175.972 176.117 0.001 0.000 1.042 170 I CA -0.447 60.858 61.300 0.008 0.000 1.067 170 I CB 2.112 40.109 38.000 -0.005 0.000 1.233 170 I HN 0.509 nan 8.210 nan 0.000 0.431 171 S N 7.139 122.846 115.700 0.010 0.000 2.478 171 S HA 0.575 5.045 4.470 -0.001 0.000 0.312 171 S C -2.642 171.962 174.600 0.006 0.000 1.094 171 S CA -1.503 56.701 58.200 0.006 0.000 1.081 171 S CB 1.542 64.748 63.200 0.011 0.000 1.007 171 S HN 0.221 nan 8.310 nan 0.000 0.475 172 P HA 0.210 nan 4.420 nan 0.000 0.276 172 P C -0.147 177.155 177.300 0.004 0.000 1.264 172 P CA -0.030 63.068 63.100 -0.002 0.000 0.769 172 P CB 0.681 32.375 31.700 -0.010 0.000 0.840 173 T N 0.000 114.560 114.554 0.009 0.000 0.000 173 T HA 0.000 4.349 4.350 -0.001 0.000 0.000 173 T CA 0.000 62.107 62.100 0.012 0.000 0.000 173 T CB 0.000 68.878 68.868 0.016 0.000 0.000 173 T HN 0.000 nan 8.240 nan 0.000 0.000