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 1uii_1_B DATA FIRST_RESID 92 DATA SEQUENCE ENPSSQYWKE VAEKRRKALY EALKENEKLH KEIEQKDNEI ARLKKENKEL DATA SEQUENCE AEVAEHVQYM A 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 92 E HA 0.000 nan 4.350 nan 0.000 0.291 92 E C 0.000 176.612 176.600 0.020 0.000 1.382 92 E CA 0.000 56.409 56.400 0.015 0.000 0.976 92 E CB 0.000 29.706 29.700 0.010 0.000 0.812 93 N N 5.655 124.371 118.700 0.027 0.000 2.841 93 N HA 0.289 5.029 4.740 -0.000 0.000 0.257 93 N C -2.173 173.364 175.510 0.044 0.000 1.396 93 N CA -1.947 51.126 53.050 0.039 0.000 0.823 93 N CB 1.351 39.867 38.487 0.049 0.000 1.162 93 N HN 0.309 nan 8.380 nan 0.000 0.503 94 P HA -0.144 nan 4.420 nan 0.000 0.216 94 P C 1.505 178.825 177.300 0.032 0.000 1.153 94 P CA 1.028 64.140 63.100 0.020 0.000 0.858 94 P CB 0.443 32.140 31.700 -0.006 0.000 0.789 95 S N -1.272 114.454 115.700 0.042 0.000 2.368 95 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 95 S C 2.250 176.963 174.600 0.189 0.000 1.030 95 S CA 1.836 60.083 58.200 0.078 0.000 0.999 95 S CB -1.061 62.217 63.200 0.130 0.000 0.844 95 S HN 0.088 nan 8.310 nan 0.000 0.459 96 S N 0.125 115.931 115.700 0.177 0.000 2.368 96 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 96 S C 2.037 176.730 174.600 0.155 0.000 1.029 96 S CA 1.683 60.002 58.200 0.199 0.000 0.988 96 S CB -0.610 62.667 63.200 0.128 0.000 0.838 96 S HN 0.596 nan 8.310 nan 0.000 0.462 97 Q N -0.164 119.694 119.800 0.097 0.000 2.124 97 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 97 Q C 1.749 177.774 176.000 0.041 0.000 0.977 97 Q CA 1.997 57.836 55.803 0.060 0.000 0.850 97 Q CB -0.677 28.085 28.738 0.041 0.000 0.901 97 Q HN 0.792 nan 8.270 nan 0.000 0.429 98 Y N -1.196 119.040 120.300 -0.105 0.000 2.114 98 Y HA -0.231 4.319 4.550 -0.000 0.000 0.284 98 Y C 1.529 177.296 175.900 -0.222 0.000 1.143 98 Y CA 2.052 60.009 58.100 -0.239 0.000 1.135 98 Y CB -0.579 37.618 38.460 -0.438 0.000 0.980 98 Y HN 0.215 nan 8.280 nan 0.000 0.499 99 W N 0.927 122.272 121.300 0.075 0.000 2.374 99 W HA -0.127 4.533 4.660 -0.000 0.000 0.288 99 W C 2.606 179.075 176.519 -0.083 0.000 1.218 99 W CA 1.254 58.583 57.345 -0.027 0.000 1.245 99 W CB -0.173 29.337 29.460 0.083 0.000 1.126 99 W HN -0.001 nan 8.180 nan 0.000 0.545 100 K N 1.092 121.578 120.400 0.144 0.000 2.057 100 K HA -0.215 4.105 4.320 -0.000 0.000 0.207 100 K C 1.624 178.222 176.600 -0.003 0.000 1.049 100 K CA 1.834 58.163 56.287 0.071 0.000 0.931 100 K CB -0.139 32.394 32.500 0.055 0.000 0.714 100 K HN 0.149 nan 8.250 nan 0.000 0.440 101 E N -0.075 120.076 120.200 -0.082 0.000 2.072 101 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 101 E C 1.990 178.503 176.600 -0.146 0.000 0.985 101 E CA 1.263 57.588 56.400 -0.125 0.000 0.801 101 E CB 0.070 29.662 29.700 -0.179 0.000 0.750 101 E HN 0.074 nan 8.360 nan 0.000 0.452 102 V N 1.509 121.285 119.914 -0.229 0.000 2.343 102 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 102 V C 2.331 178.426 176.094 0.001 0.000 1.051 102 V CA 1.886 64.101 62.300 -0.142 0.000 1.036 102 V CB -0.733 31.032 31.823 -0.097 0.000 0.654 102 V HN 0.332 nan 8.190 nan 0.000 0.451 103 A N -0.022 122.826 122.820 0.046 0.000 1.902 103 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 103 A C 2.206 179.802 177.584 0.020 0.000 1.181 103 A CA 2.111 54.177 52.037 0.049 0.000 0.623 103 A CB -0.512 18.523 19.000 0.059 0.000 0.818 103 A HN 0.556 nan 8.150 nan 0.000 0.443 104 E N 0.229 120.430 120.200 0.002 0.000 2.106 104 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 104 E C 1.971 178.570 176.600 -0.003 0.000 0.984 104 E CA 1.689 58.087 56.400 -0.005 0.000 0.806 104 E CB -0.240 29.451 29.700 -0.016 0.000 0.750 104 E HN 0.597 nan 8.360 nan 0.000 0.458 105 K N -0.196 120.196 120.400 -0.012 0.000 2.057 105 K HA -0.157 4.162 4.320 -0.000 0.000 0.207 105 K C 2.037 178.645 176.600 0.014 0.000 1.049 105 K CA 1.105 57.387 56.287 -0.007 0.000 0.931 105 K CB 0.024 32.507 32.500 -0.028 0.000 0.714 105 K HN -0.017 nan 8.250 nan 0.000 0.440 106 R N 0.576 121.088 120.500 0.021 0.000 2.092 106 R HA -0.083 4.257 4.340 -0.000 0.000 0.231 106 R C 2.341 178.665 176.300 0.040 0.000 1.119 106 R CA 1.053 57.172 56.100 0.033 0.000 0.970 106 R CB -0.669 29.654 30.300 0.038 0.000 0.864 106 R HN 0.332 nan 8.270 nan 0.000 0.440 107 R N 1.424 121.946 120.500 0.037 0.000 2.081 107 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 107 R C 1.917 178.265 176.300 0.079 0.000 1.131 107 R CA 1.615 57.744 56.100 0.048 0.000 0.960 107 R CB 0.024 30.339 30.300 0.025 0.000 0.856 107 R HN 0.133 nan 8.270 nan 0.000 0.436 108 K N -0.184 120.254 120.400 0.064 0.000 2.057 108 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 108 K C 2.103 178.781 176.600 0.129 0.000 1.049 108 K CA 1.394 57.741 56.287 0.100 0.000 0.931 108 K CB -0.135 32.399 32.500 0.056 0.000 0.714 108 K HN 0.210 nan 8.250 nan 0.000 0.440 109 A N 1.462 124.329 122.820 0.077 0.000 1.898 109 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 109 A C 2.108 179.727 177.584 0.058 0.000 1.181 109 A CA 1.102 53.173 52.037 0.057 0.000 0.620 109 A CB -0.504 18.518 19.000 0.037 0.000 0.819 109 A HN 0.242 nan 8.150 nan 0.000 0.442 110 L N -1.478 119.787 121.223 0.071 0.000 2.046 110 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 110 L C 2.291 179.209 176.870 0.080 0.000 1.077 110 L CA 2.460 57.338 54.840 0.064 0.000 0.747 110 L CB -0.987 41.113 42.059 0.067 0.000 0.896 110 L HN 0.520 nan 8.230 nan 0.000 0.432 111 Y N 0.465 120.769 120.300 0.007 0.000 2.165 111 Y HA -0.224 4.326 4.550 -0.000 0.000 0.286 111 Y C 2.424 178.329 175.900 0.007 0.000 1.155 111 Y CA 2.084 60.188 58.100 0.007 0.000 1.164 111 Y CB -0.181 38.282 38.460 0.005 0.000 0.978 111 Y HN 0.295 nan 8.280 nan 0.000 0.513 112 E N 0.310 120.465 120.200 -0.074 0.000 2.077 112 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 112 E C 2.425 178.939 176.600 -0.142 0.000 0.989 112 E CA 1.188 57.502 56.400 -0.144 0.000 0.800 112 E CB -0.761 28.930 29.700 -0.014 0.000 0.746 112 E HN 0.572 nan 8.360 nan 0.000 0.452 113 A N 0.950 123.725 122.820 -0.077 0.000 1.930 113 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 113 A C 2.367 179.906 177.584 -0.075 0.000 1.175 113 A CA 0.922 52.924 52.037 -0.058 0.000 0.627 113 A CB -0.560 18.426 19.000 -0.022 0.000 0.815 113 A HN 0.172 nan 8.150 nan 0.000 0.443 114 L N -0.873 120.290 121.223 -0.100 0.000 2.109 114 L HA -0.132 4.207 4.340 -0.000 0.000 0.207 114 L C 2.598 179.387 176.870 -0.136 0.000 1.086 114 L CA 1.684 56.471 54.840 -0.088 0.000 0.760 114 L CB -0.383 41.637 42.059 -0.064 0.000 0.910 114 L HN 0.450 nan 8.230 nan 0.000 0.437 115 K N 0.676 120.916 120.400 -0.267 0.000 2.057 115 K HA -0.265 4.055 4.320 -0.000 0.000 0.207 115 K C 2.052 178.572 176.600 -0.134 0.000 1.049 115 K CA 1.836 57.969 56.287 -0.256 0.000 0.931 115 K CB 0.042 32.298 32.500 -0.406 0.000 0.714 115 K HN 0.240 nan 8.250 nan 0.000 0.440 116 E N 0.603 120.732 120.200 -0.119 0.000 2.072 116 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 116 E C 1.969 178.532 176.600 -0.061 0.000 0.985 116 E CA 1.216 57.570 56.400 -0.077 0.000 0.801 116 E CB -0.161 29.498 29.700 -0.069 0.000 0.750 116 E HN 0.312 nan 8.360 nan 0.000 0.452 117 N N 0.708 119.379 118.700 -0.049 0.000 2.104 117 N HA -0.272 4.468 4.740 -0.000 0.000 0.190 117 N C 1.887 177.429 175.510 0.052 0.000 1.024 117 N CA 1.640 54.680 53.050 -0.018 0.000 0.853 117 N CB -0.113 38.391 38.487 0.030 0.000 1.008 117 N HN 0.379 nan 8.380 nan 0.000 0.424 118 E N 0.772 120.999 120.200 0.045 0.000 2.072 118 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 118 E C 2.077 178.706 176.600 0.048 0.000 0.985 118 E CA 0.883 57.326 56.400 0.071 0.000 0.801 118 E CB -0.051 29.659 29.700 0.016 0.000 0.750 118 E HN 0.271 nan 8.360 nan 0.000 0.452 119 K N 0.483 120.882 120.400 -0.001 0.000 2.057 119 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 119 K C 2.254 178.844 176.600 -0.017 0.000 1.049 119 K CA 1.150 57.431 56.287 -0.010 0.000 0.931 119 K CB -0.085 32.398 32.500 -0.028 0.000 0.714 119 K HN 0.206 nan 8.250 nan 0.000 0.440 120 L N 0.073 121.264 121.223 -0.054 0.000 2.093 120 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 120 L C 2.597 179.397 176.870 -0.117 0.000 1.085 120 L CA 0.970 55.746 54.840 -0.107 0.000 0.755 120 L CB -0.670 41.285 42.059 -0.174 0.000 0.904 120 L HN 0.324 nan 8.230 nan 0.000 0.435 121 H N 0.187 119.247 119.070 -0.017 0.000 2.389 121 H HA -0.148 4.408 4.556 -0.000 0.000 0.299 121 H C 2.223 177.545 175.328 -0.011 0.000 1.081 121 H CA 1.344 57.384 56.048 -0.013 0.000 1.345 121 H CB 0.116 29.870 29.762 -0.013 0.000 1.393 121 H HN 0.276 nan 8.280 nan 0.000 0.520 122 K N 1.227 121.690 120.400 0.104 0.000 2.097 122 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 122 K C 2.053 178.670 176.600 0.030 0.000 1.050 122 K CA 1.239 57.559 56.287 0.055 0.000 0.938 122 K CB 0.110 32.631 32.500 0.034 0.000 0.718 122 K HN 0.287 nan 8.250 nan 0.000 0.442 123 E N 0.612 120.820 120.200 0.013 0.000 2.072 123 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 123 E C 2.034 178.634 176.600 0.000 0.000 0.985 123 E CA 1.047 57.446 56.400 -0.001 0.000 0.801 123 E CB -0.028 29.662 29.700 -0.017 0.000 0.750 123 E HN 0.356 nan 8.360 nan 0.000 0.452 124 I N 0.953 121.523 120.570 0.001 0.000 2.361 124 I HA -0.231 3.939 4.170 -0.000 0.000 0.251 124 I C 2.584 178.713 176.117 0.020 0.000 1.133 124 I CA 1.107 62.410 61.300 0.006 0.000 1.413 124 I CB -0.279 37.724 38.000 0.005 0.000 1.073 124 I HN 0.253 nan 8.210 nan 0.000 0.424 125 E N 0.939 121.159 120.200 0.032 0.000 2.072 125 E HA -0.265 4.085 4.350 -0.000 0.000 0.191 125 E C 2.168 178.778 176.600 0.016 0.000 0.985 125 E CA 1.210 57.627 56.400 0.028 0.000 0.801 125 E CB 0.065 29.784 29.700 0.032 0.000 0.750 125 E HN 0.522 nan 8.360 nan 0.000 0.452 126 Q N 0.202 120.010 119.800 0.013 0.000 2.119 126 Q HA -0.129 4.211 4.340 -0.000 0.000 0.201 126 Q C 2.094 178.097 176.000 0.005 0.000 0.972 126 Q CA 1.478 57.286 55.803 0.008 0.000 0.847 126 Q CB 0.071 28.813 28.738 0.006 0.000 0.903 126 Q HN 0.147 nan 8.270 nan 0.000 0.433 127 K N 0.331 120.734 120.400 0.004 0.000 2.155 127 K HA -0.101 4.219 4.320 -0.000 0.000 0.203 127 K C 1.402 178.004 176.600 0.003 0.000 1.052 127 K CA 1.014 57.302 56.287 0.002 0.000 0.948 127 K CB 0.132 32.632 32.500 -0.002 0.000 0.728 127 K HN 0.180 nan 8.250 nan 0.000 0.448 128 D N 0.912 121.316 120.400 0.007 0.000 2.144 128 D HA -0.099 4.541 4.640 -0.000 0.000 0.200 128 D C 1.541 177.845 176.300 0.006 0.000 0.978 128 D CA 0.883 54.887 54.000 0.007 0.000 0.833 128 D CB -0.112 40.695 40.800 0.011 0.000 0.961 128 D HN 0.151 nan 8.370 nan 0.000 0.470 129 N N 1.004 119.708 118.700 0.006 0.000 2.188 129 N HA -0.137 4.603 4.740 -0.000 0.000 0.184 129 N C 1.714 177.226 175.510 0.004 0.000 1.018 129 N CA 0.509 53.562 53.050 0.005 0.000 0.858 129 N CB -0.203 38.287 38.487 0.005 0.000 0.989 129 N HN 0.415 nan 8.380 nan 0.000 0.426 130 E N 0.876 121.078 120.200 0.003 0.000 2.077 130 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 130 E C 1.989 178.591 176.600 0.002 0.000 0.989 130 E CA 0.596 56.997 56.400 0.002 0.000 0.800 130 E CB 0.010 29.710 29.700 0.001 0.000 0.746 130 E HN 0.273 nan 8.360 nan 0.000 0.452 131 I N 0.785 121.356 120.570 0.002 0.000 2.226 131 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 131 I C 2.542 178.660 176.117 0.002 0.000 1.100 131 I CA 1.033 62.334 61.300 0.002 0.000 1.374 131 I CB -0.308 37.693 38.000 0.002 0.000 1.057 131 I HN 0.167 nan 8.210 nan 0.000 0.413 132 A N 0.762 123.583 122.820 0.003 0.000 1.898 132 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 132 A C 2.445 180.030 177.584 0.003 0.000 1.181 132 A CA 1.706 53.745 52.037 0.003 0.000 0.620 132 A CB -0.623 18.379 19.000 0.003 0.000 0.819 132 A HN 0.381 nan 8.150 nan 0.000 0.442 133 R N -0.310 120.191 120.500 0.003 0.000 2.081 133 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 133 R C 1.920 178.222 176.300 0.002 0.000 1.131 133 R CA 1.567 57.669 56.100 0.003 0.000 0.960 133 R CB -0.402 29.899 30.300 0.003 0.000 0.856 133 R HN 0.492 nan 8.270 nan 0.000 0.436 134 L N 0.676 121.900 121.223 0.002 0.000 2.093 134 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 134 L C 2.520 179.391 176.870 0.002 0.000 1.085 134 L CA 1.450 56.291 54.840 0.002 0.000 0.755 134 L CB -0.250 41.809 42.059 0.001 0.000 0.904 134 L HN 0.209 nan 8.230 nan 0.000 0.435 135 K N -0.037 120.365 120.400 0.002 0.000 2.097 135 K HA -0.220 4.100 4.320 -0.000 0.000 0.205 135 K C 2.136 178.737 176.600 0.002 0.000 1.050 135 K CA 1.190 57.478 56.287 0.002 0.000 0.938 135 K CB -0.016 32.485 32.500 0.002 0.000 0.718 135 K HN 0.170 nan 8.250 nan 0.000 0.442 136 K N 1.527 121.929 120.400 0.003 0.000 2.025 136 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 136 K C 2.062 178.665 176.600 0.004 0.000 1.049 136 K CA 1.537 57.826 56.287 0.003 0.000 0.933 136 K CB 0.081 32.583 32.500 0.003 0.000 0.714 136 K HN 0.086 nan 8.250 nan 0.000 0.438 137 E N 0.181 120.384 120.200 0.004 0.000 2.106 137 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 137 E C 1.548 178.151 176.600 0.004 0.000 0.984 137 E CA 1.310 57.713 56.400 0.004 0.000 0.806 137 E CB 0.050 29.752 29.700 0.004 0.000 0.750 137 E HN 0.291 nan 8.360 nan 0.000 0.458 138 N N 0.804 119.506 118.700 0.003 0.000 2.188 138 N HA -0.155 4.585 4.740 -0.000 0.000 0.184 138 N C 1.499 177.011 175.510 0.004 0.000 1.018 138 N CA 1.081 54.132 53.050 0.003 0.000 0.858 138 N CB -0.175 38.313 38.487 0.002 0.000 0.989 138 N HN 0.165 nan 8.380 nan 0.000 0.426 139 K N 1.078 121.480 120.400 0.004 0.000 2.057 139 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 139 K C 1.521 178.125 176.600 0.006 0.000 1.050 139 K CA 1.217 57.507 56.287 0.004 0.000 0.935 139 K CB 0.055 32.558 32.500 0.004 0.000 0.715 139 K HN 0.184 nan 8.250 nan 0.000 0.439 140 E N 0.557 120.762 120.200 0.007 0.000 2.072 140 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 140 E C 2.052 178.660 176.600 0.012 0.000 0.985 140 E CA 1.188 57.594 56.400 0.010 0.000 0.801 140 E CB -0.005 29.701 29.700 0.009 0.000 0.750 140 E HN 0.270 nan 8.360 nan 0.000 0.452 141 L N 0.406 121.635 121.223 0.010 0.000 2.093 141 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 141 L C 2.549 179.427 176.870 0.013 0.000 1.085 141 L CA 0.874 55.721 54.840 0.011 0.000 0.755 141 L CB -0.456 41.607 42.059 0.008 0.000 0.904 141 L HN 0.163 nan 8.230 nan 0.000 0.435 142 A N -0.037 122.789 122.820 0.009 0.000 1.940 142 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 142 A C 2.169 179.760 177.584 0.012 0.000 1.176 142 A CA 1.724 53.765 52.037 0.008 0.000 0.631 142 A CB -0.427 18.575 19.000 0.003 0.000 0.814 142 A HN 0.452 nan 8.150 nan 0.000 0.446 143 E N -0.447 119.762 120.200 0.015 0.000 2.077 143 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 143 E C 1.998 178.619 176.600 0.036 0.000 0.989 143 E CA 1.331 57.743 56.400 0.020 0.000 0.800 143 E CB -0.257 29.454 29.700 0.019 0.000 0.746 143 E HN 0.430 nan 8.360 nan 0.000 0.452 144 V N 1.315 121.253 119.914 0.040 0.000 2.343 144 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 144 V C 2.290 178.428 176.094 0.073 0.000 1.051 144 V CA 1.794 64.130 62.300 0.061 0.000 1.036 144 V CB -0.668 31.181 31.823 0.043 0.000 0.654 144 V HN 0.308 nan 8.190 nan 0.000 0.451 145 A N -0.568 122.278 122.820 0.044 0.000 2.178 145 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 145 A C 2.083 179.691 177.584 0.039 0.000 1.157 145 A CA 1.427 53.486 52.037 0.037 0.000 0.689 145 A CB -0.491 18.518 19.000 0.016 0.000 0.787 145 A HN 0.656 nan 8.150 nan 0.000 0.465 146 E N -1.268 118.954 120.200 0.037 0.000 2.204 146 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 146 E C 1.609 178.221 176.600 0.020 0.000 0.990 146 E CA 1.060 57.462 56.400 0.002 0.000 0.821 146 E CB -0.312 29.383 29.700 -0.008 0.000 0.750 146 E HN 0.917 nan 8.360 nan 0.000 0.477 147 H N 0.124 119.195 119.070 0.002 0.000 2.489 147 H HA -0.108 4.448 4.556 0.000 0.000 0.295 147 H C 2.144 177.478 175.328 0.010 0.000 1.082 147 H CA 0.998 57.076 56.048 0.050 0.000 1.295 147 H CB 0.212 30.016 29.762 0.071 0.000 1.380 147 H HN 0.132 nan 8.280 nan 0.000 0.548 148 V N -0.202 119.784 119.914 0.120 0.000 2.688 148 V HA -0.294 3.826 4.120 -0.000 0.000 0.256 148 V C 2.120 178.210 176.094 -0.006 0.000 1.084 148 V CA 1.848 64.176 62.300 0.047 0.000 1.103 148 V CB -0.825 31.003 31.823 0.009 0.000 0.688 148 V HN 0.662 nan 8.190 nan 0.000 0.480 149 Q N -0.266 119.461 119.800 -0.122 0.000 2.226 149 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 149 Q C 1.526 177.362 176.000 -0.273 0.000 0.975 149 Q CA 1.990 57.630 55.803 -0.273 0.000 0.866 149 Q CB -0.543 27.902 28.738 -0.487 0.000 0.915 149 Q HN 0.687 nan 8.270 nan 0.000 0.440 150 Y N 0.268 120.621 120.300 0.088 0.000 2.571 150 Y HA 0.438 4.988 4.550 -0.000 0.000 0.275 150 Y C 0.319 176.278 175.900 0.099 0.000 1.179 150 Y CA -0.262 57.892 58.100 0.089 0.000 1.242 150 Y CB 0.310 38.825 38.460 0.091 0.000 1.126 150 Y HN 0.069 nan 8.280 nan 0.000 0.524 151 M N -0.942 118.760 119.600 0.171 0.000 2.777 151 M HA 0.675 5.155 4.480 -0.000 0.000 0.307 151 M C 0.510 176.845 176.300 0.058 0.000 1.228 151 M CA -1.043 54.318 55.300 0.102 0.000 0.871 151 M CB 1.382 34.017 32.600 0.058 0.000 1.721 151 M HN 0.041 nan 8.290 nan 0.000 0.487 152 A N 0.000 122.844 122.820 0.039 0.000 2.254 152 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 152 A CA 0.000 52.053 52.037 0.026 0.000 0.836 152 A CB 0.000 19.011 19.000 0.019 0.000 0.831 152 A HN 0.000 nan 8.150 nan 0.000 0.486