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 2z93_1_B DATA FIRST_RESID 112 DATA SEQUENCE APTVSIFPPS SEQLTSGGAS VVcFLXXXXP KDINVKWKID GSERQNGVLN DATA SEQUENCE SWTXXXXXXX XXXMSSTLTL TKDEYERHNS YTcEATXXXX XXXIVKSFNR DATA SEQUENCE N 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 112 A HA 0.000 nan 4.320 nan 0.000 0.244 112 A C 0.000 177.598 177.584 0.023 0.000 1.274 112 A CA 0.000 52.048 52.037 0.018 0.000 0.836 112 A CB 0.000 19.008 19.000 0.014 0.000 0.831 113 P HA 0.364 nan 4.420 nan 0.000 0.268 113 P C -0.411 176.910 177.300 0.035 0.000 1.205 113 P CA 0.384 63.506 63.100 0.036 0.000 0.771 113 P CB 0.659 32.383 31.700 0.041 0.000 0.858 114 T N 2.201 116.782 114.554 0.045 0.000 2.762 114 T HA 0.292 4.638 4.350 -0.006 0.000 0.303 114 T C 0.335 175.079 174.700 0.075 0.000 0.977 114 T CA -0.447 61.683 62.100 0.050 0.000 0.961 114 T CB 0.359 69.257 68.868 0.050 0.000 0.944 114 T HN 0.174 nan 8.240 nan 0.000 0.481 115 V N 3.158 123.106 119.914 0.057 0.000 2.567 115 V HA 0.637 4.753 4.120 -0.006 0.000 0.289 115 V C 0.351 176.490 176.094 0.075 0.000 1.049 115 V CA -0.648 61.690 62.300 0.063 0.000 0.969 115 V CB 1.525 33.350 31.823 0.003 0.000 0.995 115 V HN 0.858 nan 8.190 nan 0.000 0.471 116 S N 3.814 119.592 115.700 0.130 0.000 2.572 116 S HA 0.650 5.116 4.470 -0.006 0.000 0.274 116 S C -0.765 173.834 174.600 -0.002 0.000 1.150 116 S CA -0.394 57.855 58.200 0.082 0.000 0.944 116 S CB 1.824 65.240 63.200 0.360 0.000 1.071 116 S HN 0.726 nan 8.310 nan 0.000 0.479 117 I N 2.818 123.211 120.570 -0.295 0.000 2.530 117 I HA 0.720 4.886 4.170 -0.006 0.000 0.297 117 I C -1.887 173.873 176.117 -0.596 0.000 1.011 117 I CA -0.990 60.209 61.300 -0.167 0.000 1.107 117 I CB 0.976 39.016 38.000 0.066 0.000 1.285 117 I HN 0.560 nan 8.210 nan 0.000 0.436 118 F N 6.296 126.241 119.950 -0.007 0.000 2.556 118 F HA 0.598 5.121 4.527 -0.007 0.000 0.314 118 F C -2.438 173.199 175.800 -0.271 0.000 1.106 118 F CA -2.222 55.676 58.000 -0.170 0.000 0.911 118 F CB 1.530 40.440 39.000 -0.149 0.000 1.190 118 F HN 0.233 nan 8.300 nan 0.000 0.448 119 P HA 0.362 nan 4.420 nan 0.000 0.278 119 P C -2.667 174.473 177.300 -0.267 0.000 1.266 119 P CA -1.601 61.153 63.100 -0.577 0.000 0.807 119 P CB 0.354 31.489 31.700 -0.941 0.000 1.094 120 P HA 0.078 nan 4.420 nan 0.000 0.271 120 P C -0.165 177.012 177.300 -0.207 0.000 1.216 120 P CA 0.081 62.989 63.100 -0.320 0.000 0.776 120 P CB 0.201 31.560 31.700 -0.568 0.000 0.881 121 S N 0.529 116.141 115.700 -0.146 0.000 2.617 121 S HA 0.136 4.603 4.470 -0.006 0.000 0.269 121 S C 1.439 175.989 174.600 -0.083 0.000 1.292 121 S CA 0.134 58.278 58.200 -0.093 0.000 1.010 121 S CB 0.581 63.738 63.200 -0.071 0.000 0.944 121 S HN 0.471 nan 8.310 nan 0.000 0.536 122 S N 1.167 116.837 115.700 -0.051 0.000 2.382 122 S HA -0.184 4.283 4.470 -0.006 0.000 0.228 122 S C 1.394 175.971 174.600 -0.037 0.000 1.027 122 S CA 1.229 59.408 58.200 -0.034 0.000 0.991 122 S CB -0.910 62.280 63.200 -0.017 0.000 0.823 122 S HN 0.809 nan 8.310 nan 0.000 0.469 123 E N 1.689 121.866 120.200 -0.039 0.000 2.049 123 E HA -0.225 4.121 4.350 -0.006 0.000 0.198 123 E C 2.308 178.881 176.600 -0.045 0.000 1.007 123 E CA 1.703 58.082 56.400 -0.036 0.000 0.809 123 E CB -0.417 29.262 29.700 -0.035 0.000 0.749 123 E HN 0.779 nan 8.360 nan 0.000 0.450 124 Q N 0.512 120.275 119.800 -0.062 0.000 2.020 124 Q HA -0.185 4.151 4.340 -0.006 0.000 0.202 124 Q C 2.226 178.182 176.000 -0.073 0.000 0.982 124 Q CA 1.361 57.119 55.803 -0.074 0.000 0.838 124 Q CB -0.199 28.477 28.738 -0.103 0.000 0.899 124 Q HN 0.301 nan 8.270 nan 0.000 0.423 125 L N 0.269 121.441 121.223 -0.084 0.000 2.081 125 L HA -0.238 4.098 4.340 -0.006 0.000 0.212 125 L C 2.457 179.309 176.870 -0.030 0.000 1.080 125 L CA 1.655 56.457 54.840 -0.063 0.000 0.754 125 L CB -0.655 41.375 42.059 -0.049 0.000 0.893 125 L HN 0.349 nan 8.230 nan 0.000 0.433 126 T N -1.030 113.508 114.554 -0.027 0.000 2.833 126 T HA -0.135 4.211 4.350 -0.006 0.000 0.269 126 T C 1.936 176.626 174.700 -0.017 0.000 1.054 126 T CA 1.535 63.625 62.100 -0.016 0.000 1.135 126 T CB -0.159 68.700 68.868 -0.016 0.000 0.869 126 T HN 0.556 nan 8.240 nan 0.000 0.466 127 S N 0.103 115.788 115.700 -0.026 0.000 2.603 127 S HA 0.352 4.818 4.470 -0.006 0.000 0.220 127 S C 1.751 176.338 174.600 -0.022 0.000 0.967 127 S CA 0.563 58.749 58.200 -0.024 0.000 0.920 127 S CB -0.081 63.102 63.200 -0.029 0.000 0.773 127 S HN 0.681 nan 8.310 nan 0.000 0.529 128 G N -0.292 108.495 108.800 -0.022 0.000 2.159 128 G HA2 -0.013 3.943 3.960 -0.006 0.000 0.227 128 G HA3 -0.013 3.943 3.960 -0.006 0.000 0.227 128 G C 0.263 175.148 174.900 -0.025 0.000 0.986 128 G CA -0.291 44.800 45.100 -0.016 0.000 0.651 128 G HN 1.116 nan 8.290 nan 0.000 0.523 129 G N -1.002 107.769 108.800 -0.048 0.000 2.568 129 G HA2 0.907 4.864 3.960 -0.006 0.000 0.313 129 G HA3 0.907 4.864 3.960 -0.006 0.000 0.313 129 G C -0.440 174.385 174.900 -0.124 0.000 1.227 129 G CA -0.152 44.907 45.100 -0.069 0.000 0.979 129 G HN 1.679 nan 8.290 nan 0.000 0.486 130 A N 0.437 123.163 122.820 -0.157 0.000 2.530 130 A HA 0.692 5.008 4.320 -0.006 0.000 0.279 130 A C -0.417 176.999 177.584 -0.281 0.000 1.109 130 A CA -0.437 51.418 52.037 -0.303 0.000 0.763 130 A CB 1.068 19.841 19.000 -0.377 0.000 1.257 130 A HN 0.739 nan 8.150 nan 0.000 0.424 131 S N 0.918 116.453 115.700 -0.274 0.000 2.454 131 S HA 0.624 5.091 4.470 -0.006 0.000 0.306 131 S C -0.244 174.224 174.600 -0.221 0.000 1.100 131 S CA -0.534 57.530 58.200 -0.227 0.000 1.087 131 S CB 1.595 64.697 63.200 -0.164 0.000 1.019 131 S HN 0.651 nan 8.310 nan 0.000 0.480 132 V N 3.776 123.563 119.914 -0.211 0.000 2.398 132 V HA 0.464 4.580 4.120 -0.006 0.000 0.286 132 V C -0.216 175.925 176.094 0.078 0.000 1.026 132 V CA -0.669 61.612 62.300 -0.032 0.000 0.868 132 V CB 1.454 33.301 31.823 0.039 0.000 0.982 132 V HN 0.672 nan 8.190 nan 0.000 0.443 133 V N 3.779 123.783 119.914 0.150 0.000 2.483 133 V HA 0.480 4.596 4.120 -0.006 0.000 0.295 133 V C -0.156 176.013 176.094 0.125 0.000 1.035 133 V CA -0.452 61.879 62.300 0.052 0.000 0.896 133 V CB 1.772 33.443 31.823 -0.253 0.000 0.986 133 V HN 1.010 nan 8.190 nan 0.000 0.447 134 c N 6.142 124.744 118.600 0.002 0.000 2.397 134 c HA 0.723 5.289 4.570 -0.006 0.000 0.325 134 c C -0.918 173.080 174.090 -0.152 0.000 1.201 134 c CA -0.676 55.617 56.329 -0.060 0.000 1.377 134 c CB -0.078 42.344 42.510 -0.147 0.000 2.038 134 c HN 0.668 nan 8.230 nan 0.000 0.457 135 F N 6.368 126.422 119.950 0.173 0.000 2.420 135 F HA 0.767 5.290 4.527 -0.007 0.000 0.342 135 F C 0.166 175.997 175.800 0.052 0.000 1.113 135 F CA -0.613 57.446 58.000 0.098 0.000 1.059 135 F CB 1.168 40.245 39.000 0.129 0.000 1.128 135 F HN 0.342 nan 8.300 nan 0.000 0.475 142 K N 0.755 121.172 120.400 0.029 0.000 2.077 142 K HA -0.179 4.137 4.320 -0.006 0.000 0.213 142 K C 0.108 176.736 176.600 0.046 0.000 1.051 142 K CA 1.434 57.745 56.287 0.039 0.000 0.929 142 K CB -0.540 31.965 32.500 0.008 0.000 0.715 142 K HN 0.352 nan 8.250 nan 0.000 0.451 143 D N 1.553 121.966 120.400 0.022 0.000 2.570 143 D HA 0.085 4.721 4.640 -0.006 0.000 0.243 143 D C -0.383 175.951 176.300 0.056 0.000 1.171 143 D CA 0.797 54.812 54.000 0.025 0.000 0.879 143 D CB 0.302 41.109 40.800 0.011 0.000 1.143 143 D HN 0.307 nan 8.370 nan 0.000 0.511 144 I N 2.221 122.845 120.570 0.089 0.000 2.918 144 I HA 0.310 4.476 4.170 -0.006 0.000 0.301 144 I C -1.510 174.684 176.117 0.129 0.000 1.312 144 I CA -0.617 60.747 61.300 0.108 0.000 1.007 144 I CB 2.241 40.328 38.000 0.145 0.000 1.281 144 I HN 0.237 nan 8.210 nan 0.000 0.440 145 N N 4.132 122.885 118.700 0.090 0.000 2.371 145 N HA 0.691 5.427 4.740 -0.006 0.000 0.291 145 N C -2.069 173.466 175.510 0.042 0.000 1.053 145 N CA -0.557 52.545 53.050 0.086 0.000 0.870 145 N CB 2.105 40.627 38.487 0.059 0.000 1.503 145 N HN 0.451 nan 8.380 nan 0.000 0.485 146 V N 3.590 123.527 119.914 0.040 0.000 2.459 146 V HA 0.521 4.637 4.120 -0.006 0.000 0.295 146 V C -0.910 175.150 176.094 -0.057 0.000 1.029 146 V CA -0.450 61.815 62.300 -0.058 0.000 0.874 146 V CB 1.279 33.041 31.823 -0.103 0.000 0.985 146 V HN 0.652 nan 8.190 nan 0.000 0.438 147 K N 5.892 126.215 120.400 -0.129 0.000 2.345 147 K HA 0.435 4.751 4.320 -0.006 0.000 0.255 147 K C -1.716 174.803 176.600 -0.136 0.000 0.934 147 K CA -0.646 55.607 56.287 -0.056 0.000 0.801 147 K CB 1.396 33.881 32.500 -0.025 0.000 1.137 147 K HN 0.725 nan 8.250 nan 0.000 0.424 148 W N 3.248 124.549 121.300 0.002 0.000 2.469 148 W HA 0.405 5.061 4.660 -0.007 0.000 0.320 148 W C -0.195 176.305 176.519 -0.032 0.000 1.086 148 W CA -0.523 56.821 57.345 -0.002 0.000 1.211 148 W CB 1.542 31.012 29.460 0.017 0.000 1.298 148 W HN 0.292 nan 8.180 nan 0.000 0.525 149 K N 3.622 124.160 120.400 0.230 0.000 2.427 149 K HA 0.573 4.889 4.320 -0.006 0.000 0.252 149 K C -1.115 175.456 176.600 -0.048 0.000 0.931 149 K CA -0.793 55.524 56.287 0.050 0.000 0.793 149 K CB 2.109 34.595 32.500 -0.023 0.000 1.211 149 K HN 0.346 nan 8.250 nan 0.000 0.426 150 I N 2.956 123.410 120.570 -0.193 0.000 2.411 150 I HA 0.124 4.290 4.170 -0.006 0.000 0.284 150 I C -0.576 175.282 176.117 -0.431 0.000 1.012 150 I CA -0.369 60.652 61.300 -0.465 0.000 1.119 150 I CB 1.520 39.203 38.000 -0.529 0.000 1.261 150 I HN 0.704 nan 8.210 nan 0.000 0.448 151 D N 5.294 125.452 120.400 -0.403 0.000 2.837 151 D HA -0.195 4.441 4.640 -0.006 0.000 0.230 151 D C 1.136 177.334 176.300 -0.170 0.000 1.152 151 D CA 1.694 55.546 54.000 -0.248 0.000 0.736 151 D CB -0.787 39.900 40.800 -0.188 0.000 1.084 151 D HN 1.132 nan 8.370 nan 0.000 0.429 152 G N -1.499 107.207 108.800 -0.157 0.000 2.299 152 G HA2 -0.297 3.660 3.960 -0.006 0.000 0.237 152 G HA3 -0.297 3.660 3.960 -0.006 0.000 0.237 152 G C 0.337 175.186 174.900 -0.085 0.000 1.027 152 G CA 0.589 45.628 45.100 -0.103 0.000 0.619 152 G HN 1.062 nan 8.290 nan 0.000 0.513 153 S N 0.529 116.167 115.700 -0.103 0.000 2.541 153 S HA 0.621 5.087 4.470 -0.006 0.000 0.283 153 S C -0.064 174.499 174.600 -0.061 0.000 1.196 153 S CA -0.134 58.021 58.200 -0.074 0.000 1.062 153 S CB 2.550 65.705 63.200 -0.076 0.000 1.009 153 S HN 0.615 nan 8.310 nan 0.000 0.502 154 E N 0.825 121.010 120.200 -0.025 0.000 2.452 154 E HA 0.060 4.407 4.350 -0.006 0.000 0.261 154 E C -0.200 176.406 176.600 0.010 0.000 0.987 154 E CA -0.135 56.271 56.400 0.010 0.000 0.926 154 E CB 0.451 30.163 29.700 0.020 0.000 0.934 154 E HN 0.530 nan 8.360 nan 0.000 0.452 155 R N 3.076 123.607 120.500 0.052 0.000 2.480 155 R HA 0.163 4.499 4.340 -0.006 0.000 0.306 155 R C -0.125 176.218 176.300 0.071 0.000 0.958 155 R CA -0.071 56.050 56.100 0.035 0.000 0.861 155 R CB 1.115 31.426 30.300 0.017 0.000 1.171 155 R HN 0.655 nan 8.270 nan 0.000 0.445 156 Q N 1.622 121.448 119.800 0.043 0.000 2.471 156 Q HA 0.270 4.606 4.340 -0.006 0.000 0.241 156 Q C -0.330 175.687 176.000 0.029 0.000 0.886 156 Q CA -0.130 55.707 55.803 0.055 0.000 0.953 156 Q CB 0.509 29.279 28.738 0.053 0.000 1.108 156 Q HN 0.511 nan 8.270 nan 0.000 0.575 157 N N 0.502 119.207 118.700 0.009 0.000 2.530 157 N HA 0.265 5.001 4.740 -0.006 0.000 0.273 157 N C 0.518 176.008 175.510 -0.033 0.000 1.173 157 N CA 1.187 54.235 53.050 -0.003 0.000 0.967 157 N CB 1.098 39.585 38.487 0.000 0.000 1.109 157 N HN 0.391 nan 8.380 nan 0.000 0.453 158 G N -0.519 108.258 108.800 -0.038 0.000 2.132 158 G HA2 -0.216 3.740 3.960 -0.006 0.000 0.234 158 G HA3 -0.216 3.740 3.960 -0.006 0.000 0.234 158 G C -0.464 174.364 174.900 -0.120 0.000 0.989 158 G CA 0.014 45.070 45.100 -0.072 0.000 0.676 158 G HN 0.460 nan 8.290 nan 0.000 0.522 159 V N 1.146 121.010 119.914 -0.083 0.000 2.435 159 V HA 0.757 4.873 4.120 -0.006 0.000 0.290 159 V C 0.419 176.504 176.094 -0.015 0.000 1.030 159 V CA -0.621 61.629 62.300 -0.083 0.000 0.881 159 V CB 1.809 33.636 31.823 0.005 0.000 0.983 159 V HN 0.295 nan 8.190 nan 0.000 0.445 160 L N 5.165 126.374 121.223 -0.024 0.000 2.409 160 L HA 0.595 4.931 4.340 -0.006 0.000 0.272 160 L C -0.554 176.283 176.870 -0.055 0.000 0.980 160 L CA -0.507 54.323 54.840 -0.016 0.000 0.826 160 L CB 2.107 44.151 42.059 -0.025 0.000 1.268 160 L HN 0.590 nan 8.230 nan 0.000 0.407 161 N N 1.321 119.948 118.700 -0.123 0.000 2.443 161 N HA 0.557 5.293 4.740 -0.006 0.000 0.293 161 N C -0.985 174.199 175.510 -0.542 0.000 1.159 161 N CA -0.461 52.339 53.050 -0.417 0.000 0.904 161 N CB 2.320 40.393 38.487 -0.689 0.000 1.214 161 N HN 0.441 nan 8.380 nan 0.000 0.513 162 S N 0.290 115.557 115.700 -0.722 0.000 2.546 162 S HA 0.624 5.091 4.470 -0.006 0.000 0.272 162 S C -1.901 172.433 174.600 -0.444 0.000 1.140 162 S CA -0.752 57.225 58.200 -0.372 0.000 0.920 162 S CB 0.780 63.913 63.200 -0.111 0.000 1.083 162 S HN 0.451 nan 8.310 nan 0.000 0.476 163 W N 2.743 124.078 121.300 0.059 0.000 2.844 163 W HA 0.467 5.128 4.660 0.003 0.000 0.340 163 W C 0.209 176.751 176.519 0.038 0.000 1.093 163 W CA -0.778 56.597 57.345 0.051 0.000 1.212 163 W CB 1.895 31.380 29.460 0.042 0.000 1.422 163 W HN 0.820 nan 8.180 nan 0.000 0.515 176 S N 1.447 117.102 115.700 -0.075 0.000 2.614 176 S HA 0.713 5.179 4.470 -0.006 0.000 0.288 176 S C -1.592 172.951 174.600 -0.095 0.000 1.137 176 S CA -0.368 57.855 58.200 0.037 0.000 0.992 176 S CB 1.943 65.257 63.200 0.190 0.000 1.026 176 S HN 0.666 nan 8.310 nan 0.000 0.486 177 S N 2.831 118.528 115.700 -0.005 0.000 2.482 177 S HA 0.758 5.224 4.470 -0.006 0.000 0.303 177 S C -1.005 173.764 174.600 0.281 0.000 1.091 177 S CA -0.293 57.989 58.200 0.137 0.000 1.057 177 S CB 1.232 64.570 63.200 0.231 0.000 1.031 177 S HN 0.717 nan 8.310 nan 0.000 0.485 178 T N 4.745 119.392 114.554 0.156 0.000 2.890 178 T HA 0.387 4.733 4.350 -0.006 0.000 0.295 178 T C -1.190 173.368 174.700 -0.237 0.000 0.993 178 T CA -0.387 61.709 62.100 -0.006 0.000 0.979 178 T CB 1.011 69.845 68.868 -0.057 0.000 0.967 178 T HN 0.488 nan 8.240 nan 0.000 0.441 179 L N 4.395 125.268 121.223 -0.582 0.000 2.262 179 L HA 0.577 4.913 4.340 -0.006 0.000 0.288 179 L C -0.167 176.464 176.870 -0.398 0.000 1.035 179 L CA 0.250 54.656 54.840 -0.723 0.000 0.820 179 L CB 0.689 41.925 42.059 -1.372 0.000 1.204 179 L HN 0.544 nan 8.230 nan 0.000 0.424 180 T N 6.451 120.854 114.554 -0.253 0.000 2.829 180 T HA 0.732 5.078 4.350 -0.006 0.000 0.282 180 T C -0.285 174.344 174.700 -0.118 0.000 0.990 180 T CA -0.300 61.699 62.100 -0.168 0.000 1.028 180 T CB 0.969 69.765 68.868 -0.120 0.000 0.951 180 T HN 0.483 nan 8.240 nan 0.000 0.460 181 L N 1.375 122.546 121.223 -0.086 0.000 2.403 181 L HA 0.629 4.965 4.340 -0.006 0.000 0.253 181 L C 0.674 177.538 176.870 -0.010 0.000 1.045 181 L CA -1.416 53.413 54.840 -0.018 0.000 0.845 181 L CB 2.076 44.169 42.059 0.057 0.000 1.447 181 L HN 0.658 nan 8.230 nan 0.000 0.411 182 T N -3.196 111.373 114.554 0.024 0.000 2.828 182 T HA 0.167 4.513 4.350 -0.006 0.000 0.290 182 T C 0.777 175.509 174.700 0.053 0.000 1.019 182 T CA -0.392 61.720 62.100 0.021 0.000 1.031 182 T CB 1.410 70.294 68.868 0.026 0.000 1.001 182 T HN 0.741 nan 8.240 nan 0.000 0.531 183 K N 0.262 120.687 120.400 0.041 0.000 2.057 183 K HA -0.164 4.152 4.320 -0.006 0.000 0.207 183 K C 1.607 178.277 176.600 0.117 0.000 1.049 183 K CA 1.660 57.995 56.287 0.080 0.000 0.931 183 K CB -0.313 32.214 32.500 0.044 0.000 0.714 183 K HN 0.627 nan 8.250 nan 0.000 0.440 184 D N 0.661 121.102 120.400 0.068 0.000 2.133 184 D HA -0.193 4.443 4.640 -0.006 0.000 0.195 184 D C 1.868 178.199 176.300 0.052 0.000 0.997 184 D CA 1.318 55.347 54.000 0.047 0.000 0.840 184 D CB -0.011 40.805 40.800 0.027 0.000 0.947 184 D HN 0.331 nan 8.370 nan 0.000 0.452 185 E N -0.106 120.146 120.200 0.087 0.000 2.046 185 E HA -0.180 4.167 4.350 -0.006 0.000 0.190 185 E C 2.076 178.793 176.600 0.196 0.000 0.982 185 E CA 0.704 57.174 56.400 0.117 0.000 0.800 185 E CB -0.559 29.226 29.700 0.142 0.000 0.756 185 E HN 0.316 nan 8.360 nan 0.000 0.449 186 Y N 1.245 121.608 120.300 0.105 0.000 2.151 186 Y HA -0.210 4.337 4.550 -0.007 0.000 0.284 186 Y C 1.885 177.881 175.900 0.160 0.000 1.166 186 Y CA 2.187 60.376 58.100 0.149 0.000 1.163 186 Y CB -0.293 38.166 38.460 -0.001 0.000 0.974 186 Y HN 0.090 nan 8.280 nan 0.000 0.511 187 E N -0.179 120.045 120.200 0.040 0.000 2.472 187 E HA -0.112 4.234 4.350 -0.006 0.000 0.200 187 E C 1.912 178.421 176.600 -0.150 0.000 1.046 187 E CA 0.418 56.776 56.400 -0.070 0.000 0.871 187 E CB -0.114 29.595 29.700 0.016 0.000 0.806 187 E HN 0.297 nan 8.360 nan 0.000 0.533 188 R N -0.629 119.731 120.500 -0.233 0.000 2.276 188 R HA 0.096 4.432 4.340 -0.006 0.000 0.196 188 R C 0.003 175.827 176.300 -0.793 0.000 0.961 188 R CA 0.528 56.328 56.100 -0.500 0.000 1.024 188 R CB 0.282 30.212 30.300 -0.617 0.000 0.940 188 R HN 0.154 nan 8.270 nan 0.000 0.480 189 H N -2.723 116.300 119.070 -0.077 0.000 2.907 189 H HA 0.217 4.770 4.556 -0.006 0.000 0.361 189 H C -0.224 175.008 175.328 -0.161 0.000 1.194 189 H CA -0.732 55.224 56.048 -0.153 0.000 1.152 189 H CB 1.674 31.276 29.762 -0.267 0.000 1.867 189 H HN -0.132 nan 8.280 nan 0.000 0.561 190 N N -0.684 117.973 118.700 -0.072 0.000 2.460 190 N HA -0.028 4.708 4.740 -0.006 0.000 0.193 190 N C -0.332 175.110 175.510 -0.114 0.000 1.080 190 N CA 0.233 53.246 53.050 -0.063 0.000 0.869 190 N CB 0.882 39.341 38.487 -0.048 0.000 1.201 190 N HN 0.290 nan 8.380 nan 0.000 0.457 191 S N -0.494 115.020 115.700 -0.310 0.000 2.473 191 S HA 0.473 4.939 4.470 -0.006 0.000 0.307 191 S C -1.821 172.349 174.600 -0.718 0.000 1.094 191 S CA -0.456 57.522 58.200 -0.369 0.000 1.070 191 S CB 0.215 63.274 63.200 -0.235 0.000 1.019 191 S HN 0.203 nan 8.310 nan 0.000 0.480 192 Y N 1.936 121.965 120.300 -0.452 0.000 2.331 192 Y HA 0.439 4.985 4.550 -0.007 0.000 0.334 192 Y C 0.403 176.188 175.900 -0.192 0.000 0.960 192 Y CA -0.672 57.249 58.100 -0.299 0.000 1.130 192 Y CB 2.187 40.408 38.460 -0.398 0.000 1.164 192 Y HN 0.439 nan 8.280 nan 0.000 0.458 193 T N 2.382 116.979 114.554 0.071 0.000 2.824 193 T HA 0.283 4.629 4.350 -0.006 0.000 0.282 193 T C -1.139 173.482 174.700 -0.131 0.000 0.993 193 T CA -0.541 61.549 62.100 -0.016 0.000 0.967 193 T CB 1.099 69.928 68.868 -0.065 0.000 0.960 193 T HN 0.730 nan 8.240 nan 0.000 0.441 194 c N 3.871 122.285 118.600 -0.310 0.000 2.255 194 c HA 0.561 5.127 4.570 -0.006 0.000 0.326 194 c C 0.165 174.049 174.090 -0.343 0.000 1.258 194 c CA -0.451 55.499 56.329 -0.632 0.000 1.676 194 c CB -0.989 41.141 42.510 -0.632 0.000 2.314 194 c HN 0.999 nan 8.230 nan 0.000 0.509 195 E N 3.903 123.914 120.200 -0.315 0.000 2.155 195 E HA 0.632 4.979 4.350 -0.006 0.000 0.264 195 E C -0.627 175.883 176.600 -0.149 0.000 0.886 195 E CA -0.240 56.055 56.400 -0.174 0.000 0.752 195 E CB 1.437 31.065 29.700 -0.119 0.000 1.133 195 E HN 0.877 nan 8.360 nan 0.000 0.414 196 A N 3.905 126.663 122.820 -0.104 0.000 2.292 196 A HA 0.608 4.924 4.320 -0.006 0.000 0.319 196 A C 0.226 177.792 177.584 -0.029 0.000 1.206 196 A CA 0.184 52.183 52.037 -0.064 0.000 0.835 196 A CB 0.422 19.393 19.000 -0.048 0.000 1.164 196 A HN 0.962 nan 8.150 nan 0.000 0.505 206 V N 3.059 122.945 119.914 -0.047 0.000 2.370 206 V HA 0.593 4.709 4.120 -0.006 0.000 0.279 206 V C 0.049 176.112 176.094 -0.052 0.000 1.029 206 V CA -0.191 62.072 62.300 -0.061 0.000 0.870 206 V CB 1.323 33.114 31.823 -0.052 0.000 0.984 206 V HN 0.698 nan 8.190 nan 0.000 0.451 207 K N 3.055 123.414 120.400 -0.067 0.000 2.371 207 K HA 0.851 5.167 4.320 -0.006 0.000 0.251 207 K C -0.450 176.134 176.600 -0.025 0.000 0.934 207 K CA -0.307 55.954 56.287 -0.042 0.000 0.798 207 K CB 2.243 34.714 32.500 -0.048 0.000 1.204 207 K HN 0.923 nan 8.250 nan 0.000 0.427 208 S N 0.782 116.497 115.700 0.025 0.000 2.703 208 S HA 0.830 5.296 4.470 -0.006 0.000 0.273 208 S C -1.566 173.141 174.600 0.178 0.000 1.178 208 S CA -1.011 57.224 58.200 0.057 0.000 0.838 208 S CB 0.784 63.960 63.200 -0.040 0.000 1.178 208 S HN 0.586 nan 8.310 nan 0.000 0.494 209 F N -0.737 119.266 119.950 0.087 0.000 2.650 209 F HA 0.711 5.234 4.527 -0.007 0.000 0.310 209 F C -1.787 174.098 175.800 0.141 0.000 1.112 209 F CA -1.016 57.037 58.000 0.087 0.000 0.986 209 F CB 0.874 39.918 39.000 0.074 0.000 1.285 209 F HN 0.518 nan 8.300 nan 0.000 0.440 210 N N 3.280 122.105 118.700 0.208 0.000 2.426 210 N HA 0.353 5.089 4.740 -0.006 0.000 0.275 210 N C 0.516 176.189 175.510 0.272 0.000 1.019 210 N CA -0.723 52.405 53.050 0.131 0.000 0.941 210 N CB 2.158 40.687 38.487 0.069 0.000 1.123 210 N HN 0.763 nan 8.380 nan 0.000 0.486 211 R N 0.835 121.486 120.500 0.251 0.000 2.120 211 R HA -0.005 4.331 4.340 -0.006 0.000 0.234 211 R C 0.108 176.496 176.300 0.145 0.000 1.123 211 R CA 1.079 57.328 56.100 0.249 0.000 0.975 211 R CB 0.018 30.378 30.300 0.099 0.000 0.866 211 R HN 0.578 nan 8.270 nan 0.000 0.446 212 N N 0.000 118.756 118.700 0.094 0.000 1.763 212 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 212 N CA 0.000 53.087 53.050 0.061 0.000 0.885 212 N CB 0.000 38.505 38.487 0.030 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667