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 3f22_1_B DATA FIRST_RESID 137 DATA SEQUENCE QDQEQRILKF LEELGEGKAT TAHDLSGKLG TPKKEINRVL YSLAKKGKLQ DATA SEQUENCE KEAGTPPLWK IA 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 137 Q HA 0.000 nan 4.340 nan 0.000 0.214 137 Q C 0.000 175.994 176.000 -0.009 0.000 1.003 137 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 137 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 138 D N 1.685 122.079 120.400 -0.010 0.000 2.191 138 D HA -0.236 4.394 4.640 -0.016 0.000 0.190 138 D C 1.768 178.061 176.300 -0.013 0.000 1.007 138 D CA 2.078 56.073 54.000 -0.009 0.000 0.865 138 D CB 0.220 41.014 40.800 -0.011 0.000 0.929 138 D HN 0.168 nan 8.370 nan 0.000 0.447 139 Q N 0.335 120.122 119.800 -0.022 0.000 2.049 139 Q HA -0.065 4.265 4.340 -0.016 0.000 0.198 139 Q C 2.190 178.171 176.000 -0.032 0.000 0.971 139 Q CA 0.923 56.706 55.803 -0.033 0.000 0.833 139 Q CB -0.444 28.266 28.738 -0.047 0.000 0.896 139 Q HN 0.499 nan 8.270 nan 0.000 0.434 140 E N 0.678 120.862 120.200 -0.028 0.000 2.048 140 E HA -0.264 4.076 4.350 -0.016 0.000 0.202 140 E C 2.095 178.690 176.600 -0.009 0.000 1.021 140 E CA 1.581 57.967 56.400 -0.024 0.000 0.825 140 E CB 0.035 29.726 29.700 -0.016 0.000 0.756 140 E HN 0.246 nan 8.360 nan 0.000 0.454 141 Q N 0.315 120.115 119.800 -0.001 0.000 2.050 141 Q HA -0.115 4.215 4.340 -0.016 0.000 0.202 141 Q C 2.080 178.093 176.000 0.021 0.000 0.980 141 Q CA 1.334 57.143 55.803 0.011 0.000 0.840 141 Q CB -0.201 28.543 28.738 0.009 0.000 0.898 141 Q HN 0.170 nan 8.270 nan 0.000 0.424 142 R N -0.116 120.394 120.500 0.016 0.000 2.103 142 R HA -0.141 4.189 4.340 -0.016 0.000 0.242 142 R C 2.245 178.579 176.300 0.057 0.000 1.142 142 R CA 1.545 57.664 56.100 0.032 0.000 0.960 142 R CB -0.530 29.776 30.300 0.011 0.000 0.858 142 R HN 0.315 nan 8.270 nan 0.000 0.439 143 I N 0.362 120.942 120.570 0.017 0.000 2.252 143 I HA -0.268 3.892 4.170 -0.016 0.000 0.245 143 I C 1.953 178.121 176.117 0.086 0.000 1.102 143 I CA 0.888 62.197 61.300 0.015 0.000 1.385 143 I CB -0.205 37.758 38.000 -0.061 0.000 1.064 143 I HN 0.108 nan 8.210 nan 0.000 0.414 144 L N 0.914 122.172 121.223 0.059 0.000 2.093 144 L HA -0.191 4.139 4.340 -0.016 0.000 0.208 144 L C 2.450 179.370 176.870 0.083 0.000 1.085 144 L CA 1.705 56.586 54.840 0.068 0.000 0.755 144 L CB -1.041 41.042 42.059 0.041 0.000 0.904 144 L HN 0.191 nan 8.230 nan 0.000 0.435 145 K N -1.186 119.262 120.400 0.079 0.000 2.103 145 K HA -0.253 4.058 4.320 -0.016 0.000 0.207 145 K C 2.264 178.912 176.600 0.081 0.000 1.048 145 K CA 1.493 57.819 56.287 0.065 0.000 0.930 145 K CB -0.275 32.260 32.500 0.057 0.000 0.716 145 K HN 0.158 nan 8.250 nan 0.000 0.444 146 F N 1.364 121.312 119.950 -0.003 0.000 2.113 146 F HA -0.059 4.458 4.527 -0.016 0.000 0.297 146 F C 1.626 177.431 175.800 0.009 0.000 1.103 146 F CA 1.240 59.240 58.000 0.000 0.000 1.248 146 F CB -0.118 38.879 39.000 -0.005 0.000 0.999 146 F HN -0.064 nan 8.300 nan 0.000 0.475 147 L N -0.010 121.392 121.223 0.299 0.000 2.353 147 L HA -0.158 4.172 4.340 -0.016 0.000 0.220 147 L C 2.124 179.033 176.870 0.065 0.000 1.133 147 L CA 1.273 56.232 54.840 0.199 0.000 0.798 147 L CB -0.559 41.607 42.059 0.179 0.000 0.922 147 L HN 0.185 nan 8.230 nan 0.000 0.445 148 E N 0.547 120.765 120.200 0.030 0.000 2.190 148 E HA -0.133 4.208 4.350 -0.016 0.000 0.191 148 E C 1.770 178.340 176.600 -0.050 0.000 0.978 148 E CA 0.798 57.197 56.400 -0.002 0.000 0.839 148 E CB 0.168 29.871 29.700 0.005 0.000 0.787 148 E HN 0.378 nan 8.360 nan 0.000 0.473 149 E N -0.600 119.534 120.200 -0.111 0.000 2.511 149 E HA -0.025 4.315 4.350 -0.016 0.000 0.196 149 E C 0.097 176.575 176.600 -0.205 0.000 1.066 149 E CA 0.026 56.325 56.400 -0.168 0.000 0.871 149 E CB 0.289 29.847 29.700 -0.237 0.000 0.863 149 E HN 0.077 nan 8.360 nan 0.000 0.520 150 L N 0.254 121.370 121.223 -0.178 0.000 3.096 150 L HA 0.328 4.659 4.340 -0.016 0.000 0.272 150 L C -0.152 176.692 176.870 -0.043 0.000 1.311 150 L CA 0.124 54.883 54.840 -0.134 0.000 0.943 150 L CB 0.594 42.562 42.059 -0.153 0.000 1.348 150 L HN 0.031 nan 8.230 nan 0.000 0.562 151 G N 0.509 109.286 108.800 -0.038 0.000 3.284 151 G HA2 -0.216 3.734 3.960 -0.016 0.000 0.665 151 G HA3 -0.216 3.734 3.960 -0.016 0.000 0.665 151 G C 0.624 175.527 174.900 0.005 0.000 0.894 151 G CA 0.126 45.218 45.100 -0.014 0.000 0.838 151 G HN 0.463 nan 8.290 nan 0.000 0.501 152 E N 1.642 121.845 120.200 0.006 0.000 2.331 152 E HA -0.115 4.226 4.350 -0.016 0.000 0.199 152 E C 2.372 178.982 176.600 0.017 0.000 1.008 152 E CA 1.261 57.670 56.400 0.015 0.000 0.843 152 E CB 0.014 29.721 29.700 0.011 0.000 0.761 152 E HN 0.760 nan 8.360 nan 0.000 0.507 153 G N 1.160 109.967 108.800 0.012 0.000 2.595 153 G HA2 -0.073 3.878 3.960 -0.016 0.000 0.213 153 G HA3 -0.073 3.878 3.960 -0.016 0.000 0.213 153 G C 0.618 175.528 174.900 0.016 0.000 1.141 153 G CA -0.258 44.848 45.100 0.010 0.000 0.806 153 G HN 0.057 nan 8.290 nan 0.000 0.530 154 K N 1.189 121.602 120.400 0.023 0.000 2.322 154 K HA 0.562 4.873 4.320 -0.016 0.000 0.283 154 K C 0.488 177.122 176.600 0.055 0.000 1.042 154 K CA -0.300 56.007 56.287 0.034 0.000 0.958 154 K CB 1.846 34.366 32.500 0.034 0.000 0.984 154 K HN 0.157 nan 8.250 nan 0.000 0.473 155 A N 2.323 125.175 122.820 0.054 0.000 2.918 155 A HA 0.540 4.851 4.320 -0.016 0.000 0.217 155 A C 0.350 178.007 177.584 0.121 0.000 1.936 155 A CA 0.130 52.210 52.037 0.071 0.000 0.878 155 A CB 0.786 19.802 19.000 0.027 0.000 1.828 155 A HN 0.680 nan 8.150 nan 0.000 0.716 156 T N -2.696 111.940 114.554 0.136 0.000 2.970 156 T HA 0.428 4.769 4.350 -0.016 0.000 0.338 156 T C -0.766 174.067 174.700 0.221 0.000 1.849 156 T CA 0.086 62.288 62.100 0.170 0.000 1.039 156 T CB -0.143 68.847 68.868 0.204 0.000 1.860 156 T HN 1.720 nan 8.240 nan 0.000 0.525 157 T N 0.870 115.539 114.554 0.192 0.000 2.943 157 T HA 0.770 5.110 4.350 -0.016 0.000 0.284 157 T C 1.754 176.560 174.700 0.178 0.000 1.015 157 T CA 0.063 62.307 62.100 0.240 0.000 1.042 157 T CB 1.402 70.379 68.868 0.182 0.000 1.055 157 T HN 1.093 nan 8.240 nan 0.000 0.500 158 A N 0.672 123.602 122.820 0.182 0.000 1.902 158 A HA -0.140 4.170 4.320 -0.016 0.000 0.217 158 A C 2.252 179.843 177.584 0.012 0.000 1.181 158 A CA 1.806 53.843 52.037 0.001 0.000 0.623 158 A CB -1.468 17.534 19.000 0.004 0.000 0.818 158 A HN 1.088 nan 8.150 nan 0.000 0.443 159 H N -0.136 118.937 119.070 0.005 0.000 2.352 159 H HA -0.180 4.376 4.556 -0.001 0.000 0.299 159 H C 1.865 177.173 175.328 -0.033 0.000 1.097 159 H CA 2.108 58.151 56.048 -0.009 0.000 1.311 159 H CB -0.240 29.532 29.762 0.017 0.000 1.377 159 H HN 0.481 nan 8.280 nan 0.000 0.504 160 D N 0.629 121.092 120.400 0.106 0.000 2.087 160 D HA -0.150 4.480 4.640 -0.016 0.000 0.192 160 D C 2.645 178.847 176.300 -0.163 0.000 0.993 160 D CA 0.724 54.740 54.000 0.026 0.000 0.828 160 D CB -0.314 40.535 40.800 0.083 0.000 0.968 160 D HN 0.266 nan 8.370 nan 0.000 0.448 161 L N 0.557 121.644 121.223 -0.226 0.000 2.043 161 L HA -0.188 4.142 4.340 -0.016 0.000 0.212 161 L C 2.592 179.256 176.870 -0.343 0.000 1.075 161 L CA 1.545 56.133 54.840 -0.420 0.000 0.752 161 L CB -1.402 40.451 42.059 -0.343 0.000 0.891 161 L HN 0.163 nan 8.230 nan 0.000 0.432 162 S N -0.124 115.422 115.700 -0.256 0.000 2.348 162 S HA -0.144 4.317 4.470 -0.016 0.000 0.221 162 S C 1.978 176.442 174.600 -0.227 0.000 1.033 162 S CA 1.544 59.606 58.200 -0.230 0.000 1.010 162 S CB -0.373 62.689 63.200 -0.230 0.000 0.891 162 S HN 0.525 nan 8.310 nan 0.000 0.442 163 G N 0.378 109.014 108.800 -0.272 0.000 2.448 163 G HA2 -0.128 3.822 3.960 -0.016 0.000 0.219 163 G HA3 -0.128 3.822 3.960 -0.016 0.000 0.219 163 G C 1.541 176.369 174.900 -0.120 0.000 1.127 163 G CA 0.834 45.816 45.100 -0.197 0.000 0.766 163 G HN 0.455 nan 8.290 nan 0.000 0.552 164 K N -0.320 119.992 120.400 -0.147 0.000 2.211 164 K HA 0.321 4.631 4.320 -0.016 0.000 0.201 164 K C 2.145 178.699 176.600 -0.077 0.000 1.052 164 K CA 0.258 56.499 56.287 -0.077 0.000 0.973 164 K CB -0.058 32.396 32.500 -0.076 0.000 0.766 164 K HN 0.278 nan 8.250 nan 0.000 0.466 165 L N -0.732 120.391 121.223 -0.166 0.000 2.567 165 L HA 0.241 4.571 4.340 -0.016 0.000 0.225 165 L C 0.535 177.359 176.870 -0.075 0.000 1.119 165 L CA 0.195 54.968 54.840 -0.111 0.000 0.871 165 L CB -0.085 41.874 42.059 -0.168 0.000 1.036 165 L HN 0.328 nan 8.230 nan 0.000 0.459 166 G N 1.557 110.308 108.800 -0.083 0.000 2.333 166 G HA2 -0.230 3.720 3.960 -0.016 0.000 0.296 166 G HA3 -0.230 3.720 3.960 -0.016 0.000 0.296 166 G C -0.038 174.822 174.900 -0.067 0.000 1.059 166 G CA 0.475 45.537 45.100 -0.064 0.000 1.050 166 G HN 0.292 nan 8.290 nan 0.000 0.508 167 T N 0.158 114.659 114.554 -0.089 0.000 2.923 167 T HA 0.546 4.886 4.350 -0.016 0.000 0.311 167 T C -2.876 171.771 174.700 -0.089 0.000 1.183 167 T CA -1.016 61.035 62.100 -0.082 0.000 1.020 167 T CB 2.866 71.682 68.868 -0.088 0.000 1.165 167 T HN -0.001 nan 8.240 nan 0.000 0.482 168 P HA 0.112 nan 4.420 nan 0.000 0.261 168 P C 0.681 177.940 177.300 -0.068 0.000 1.183 168 P CA -0.022 63.042 63.100 -0.061 0.000 0.761 168 P CB 0.570 32.243 31.700 -0.044 0.000 0.785 169 K N 4.650 125.012 120.400 -0.063 0.000 2.160 169 K HA -0.242 4.069 4.320 -0.016 0.000 0.206 169 K C 1.739 178.317 176.600 -0.037 0.000 1.047 169 K CA 1.563 57.818 56.287 -0.052 0.000 0.930 169 K CB -0.019 32.475 32.500 -0.011 0.000 0.720 169 K HN 0.235 nan 8.250 nan 0.000 0.450 170 K N 0.797 121.180 120.400 -0.028 0.000 2.026 170 K HA -0.174 4.137 4.320 -0.016 0.000 0.208 170 K C 1.655 178.232 176.600 -0.037 0.000 1.048 170 K CA 1.833 58.105 56.287 -0.024 0.000 0.929 170 K CB 0.045 32.532 32.500 -0.022 0.000 0.713 170 K HN 0.240 nan 8.250 nan 0.000 0.439 171 E N 0.445 120.616 120.200 -0.047 0.000 2.106 171 E HA -0.154 4.186 4.350 -0.016 0.000 0.192 171 E C 2.056 178.610 176.600 -0.078 0.000 0.984 171 E CA 0.735 57.103 56.400 -0.054 0.000 0.806 171 E CB 0.011 29.680 29.700 -0.052 0.000 0.750 171 E HN 0.288 nan 8.360 nan 0.000 0.458 172 I N 2.046 122.557 120.570 -0.099 0.000 2.163 172 I HA -0.270 3.891 4.170 -0.016 0.000 0.243 172 I C 1.999 178.002 176.117 -0.189 0.000 1.085 172 I CA 1.277 62.486 61.300 -0.153 0.000 1.347 172 I CB -1.086 36.815 38.000 -0.166 0.000 1.044 172 I HN 0.135 nan 8.210 nan 0.000 0.408 173 N N 1.252 119.881 118.700 -0.119 0.000 2.084 173 N HA -0.195 4.535 4.740 -0.016 0.000 0.190 173 N C 1.904 177.435 175.510 0.034 0.000 1.030 173 N CA 1.412 54.434 53.050 -0.046 0.000 0.849 173 N CB -0.308 38.234 38.487 0.091 0.000 1.012 173 N HN 0.517 nan 8.380 nan 0.000 0.423 174 R N 0.487 120.985 120.500 -0.003 0.000 2.091 174 R HA -0.030 4.301 4.340 -0.016 0.000 0.238 174 R C 1.951 178.243 176.300 -0.013 0.000 1.136 174 R CA 1.394 57.499 56.100 0.010 0.000 0.959 174 R CB -0.903 29.386 30.300 -0.018 0.000 0.856 174 R HN -0.045 nan 8.270 nan 0.000 0.437 175 V N 2.052 121.921 119.914 -0.074 0.000 2.295 175 V HA -0.205 3.905 4.120 -0.016 0.000 0.246 175 V C 2.576 178.571 176.094 -0.165 0.000 1.049 175 V CA 1.692 63.933 62.300 -0.099 0.000 1.024 175 V CB -0.534 31.220 31.823 -0.115 0.000 0.648 175 V HN 0.262 nan 8.190 nan 0.000 0.447 176 L N -1.540 119.482 121.223 -0.335 0.000 1.994 176 L HA -0.195 4.135 4.340 -0.016 0.000 0.208 176 L C 2.567 179.108 176.870 -0.548 0.000 1.071 176 L CA 1.941 56.369 54.840 -0.687 0.000 0.745 176 L CB -0.711 40.446 42.059 -1.504 0.000 0.892 176 L HN 0.277 nan 8.230 nan 0.000 0.431 177 Y N -0.649 119.460 120.300 -0.318 0.000 2.274 177 Y HA -0.254 4.285 4.550 -0.018 0.000 0.290 177 Y C 3.049 178.974 175.900 0.042 0.000 1.145 177 Y CA 1.634 59.744 58.100 0.016 0.000 1.203 177 Y CB -0.360 38.136 38.460 0.058 0.000 0.984 177 Y HN 0.145 nan 8.280 nan 0.000 0.533 178 S N -0.081 115.681 115.700 0.104 0.000 2.345 178 S HA -0.152 4.308 4.470 -0.016 0.000 0.220 178 S C 2.022 176.654 174.600 0.054 0.000 1.031 178 S CA 1.144 59.387 58.200 0.071 0.000 0.996 178 S CB -0.523 62.696 63.200 0.031 0.000 0.882 178 S HN 0.433 nan 8.310 nan 0.000 0.445 179 L N 1.159 122.393 121.223 0.019 0.000 2.127 179 L HA -0.097 4.233 4.340 -0.016 0.000 0.211 179 L C 2.865 179.780 176.870 0.074 0.000 1.089 179 L CA 1.206 56.064 54.840 0.030 0.000 0.757 179 L CB -0.623 41.438 42.059 0.003 0.000 0.899 179 L HN 0.424 nan 8.230 nan 0.000 0.434 180 A N -0.099 122.793 122.820 0.120 0.000 1.930 180 A HA -0.218 4.092 4.320 -0.016 0.000 0.217 180 A C 2.391 180.043 177.584 0.114 0.000 1.175 180 A CA 1.666 53.801 52.037 0.164 0.000 0.627 180 A CB -0.325 18.851 19.000 0.292 0.000 0.815 180 A HN 0.308 nan 8.150 nan 0.000 0.443 181 K N -0.003 120.467 120.400 0.116 0.000 2.155 181 K HA -0.058 4.252 4.320 -0.016 0.000 0.203 181 K C 1.661 178.299 176.600 0.064 0.000 1.052 181 K CA 1.298 57.641 56.287 0.092 0.000 0.948 181 K CB -0.092 32.466 32.500 0.097 0.000 0.728 181 K HN 0.399 nan 8.250 nan 0.000 0.448 182 K N -0.819 119.616 120.400 0.058 0.000 2.432 182 K HA 0.019 4.329 4.320 -0.016 0.000 0.196 182 K C 0.822 177.446 176.600 0.041 0.000 1.038 182 K CA 0.675 56.987 56.287 0.042 0.000 0.986 182 K CB 0.278 32.799 32.500 0.036 0.000 0.782 182 K HN 0.439 nan 8.250 nan 0.000 0.485 183 G N 1.919 110.749 108.800 0.050 0.000 2.148 183 G HA2 -0.318 3.632 3.960 -0.016 0.000 0.254 183 G HA3 -0.318 3.632 3.960 -0.016 0.000 0.254 183 G C 0.636 175.561 174.900 0.042 0.000 0.981 183 G CA 0.633 45.759 45.100 0.043 0.000 0.670 183 G HN 0.322 nan 8.290 nan 0.000 0.528 184 K N -0.952 119.477 120.400 0.048 0.000 2.296 184 K HA 0.340 4.650 4.320 -0.016 0.000 0.200 184 K C 1.183 177.819 176.600 0.059 0.000 1.048 184 K CA 0.557 56.871 56.287 0.045 0.000 0.966 184 K CB 0.222 32.744 32.500 0.038 0.000 0.754 184 K HN 0.452 nan 8.250 nan 0.000 0.466 185 L N 0.373 121.647 121.223 0.085 0.000 2.279 185 L HA 0.317 4.648 4.340 -0.016 0.000 0.262 185 L C -0.557 176.372 176.870 0.099 0.000 1.019 185 L CA -1.128 53.785 54.840 0.121 0.000 0.823 185 L CB 1.863 44.049 42.059 0.211 0.000 1.358 185 L HN -0.090 nan 8.230 nan 0.000 0.432 186 Q N 2.101 121.946 119.800 0.075 0.000 2.381 186 Q HA 0.246 4.577 4.340 -0.016 0.000 0.263 186 Q C -0.953 174.955 176.000 -0.154 0.000 1.030 186 Q CA -0.325 55.465 55.803 -0.023 0.000 0.772 186 Q CB 2.187 30.908 28.738 -0.029 0.000 1.232 186 Q HN 0.360 nan 8.270 nan 0.000 0.476 187 K N 2.847 123.051 120.400 -0.326 0.000 2.276 187 K HA 0.172 4.483 4.320 -0.016 0.000 0.285 187 K C -0.658 175.606 176.600 -0.559 0.000 1.062 187 K CA -0.036 55.735 56.287 -0.861 0.000 0.918 187 K CB 0.653 32.477 32.500 -1.126 0.000 1.055 187 K HN 0.423 nan 8.250 nan 0.000 0.477 188 E N 3.403 123.263 120.200 -0.566 0.000 2.035 188 E HA 0.191 4.531 4.350 -0.016 0.000 0.271 188 E C -0.226 176.189 176.600 -0.308 0.000 0.953 188 E CA -0.626 55.578 56.400 -0.327 0.000 0.777 188 E CB 1.290 30.851 29.700 -0.231 0.000 1.104 188 E HN 0.718 nan 8.360 nan 0.000 0.408 189 A N 3.190 125.872 122.820 -0.230 0.000 2.609 189 A HA 0.405 4.715 4.320 -0.016 0.000 0.235 189 A C 0.872 178.390 177.584 -0.110 0.000 1.092 189 A CA 0.934 52.880 52.037 -0.152 0.000 0.780 189 A CB 0.052 18.997 19.000 -0.091 0.000 1.031 189 A HN 0.798 nan 8.150 nan 0.000 0.515 190 G N -1.637 107.126 108.800 -0.063 0.000 2.346 190 G HA2 0.462 4.412 3.960 -0.016 0.000 0.294 190 G HA3 0.462 4.412 3.960 -0.016 0.000 0.294 190 G C -0.410 174.484 174.900 -0.010 0.000 1.294 190 G CA 0.167 45.244 45.100 -0.038 0.000 0.962 190 G HN 1.770 nan 8.290 nan 0.000 0.508 191 T N 2.230 116.782 114.554 -0.002 0.000 3.009 191 T HA 0.682 5.023 4.350 -0.016 0.000 0.346 191 T C -1.635 173.073 174.700 0.012 0.000 1.092 191 T CA -0.340 61.770 62.100 0.016 0.000 1.080 191 T CB 0.647 69.523 68.868 0.014 0.000 1.037 191 T HN 0.761 nan 8.240 nan 0.000 0.487 192 P HA 0.617 nan 4.420 nan 0.000 0.279 192 P C -3.037 174.282 177.300 0.031 0.000 1.276 192 P CA -1.754 61.380 63.100 0.058 0.000 0.801 192 P CB 0.298 32.050 31.700 0.087 0.000 1.127 193 P HA 0.304 nan 4.420 nan 0.000 0.276 193 P C -0.725 176.449 177.300 -0.211 0.000 1.244 193 P CA -0.089 62.929 63.100 -0.136 0.000 0.801 193 P CB 0.495 32.104 31.700 -0.152 0.000 1.006 194 L N 1.625 122.590 121.223 -0.430 0.000 2.346 194 L HA 0.524 4.855 4.340 -0.016 0.000 0.276 194 L C -0.831 175.698 176.870 -0.568 0.000 1.006 194 L CA -0.576 54.085 54.840 -0.298 0.000 0.817 194 L CB 1.284 43.260 42.059 -0.140 0.000 1.272 194 L HN 0.377 nan 8.230 nan 0.000 0.421 195 W N 3.050 124.331 121.300 -0.032 0.000 2.587 195 W HA 0.639 5.291 4.660 -0.012 0.000 0.324 195 W C -0.504 176.011 176.519 -0.007 0.000 1.040 195 W CA -0.664 56.656 57.345 -0.041 0.000 1.222 195 W CB 1.693 31.115 29.460 -0.064 0.000 1.381 195 W HN 0.305 nan 8.180 nan 0.000 0.483 196 K N 1.624 122.125 120.400 0.169 0.000 2.542 196 K HA 0.513 4.824 4.320 -0.016 0.000 0.259 196 K C -0.857 175.801 176.600 0.097 0.000 0.932 196 K CA -0.760 55.597 56.287 0.118 0.000 0.820 196 K CB 0.917 33.453 32.500 0.060 0.000 1.345 196 K HN 0.259 nan 8.250 nan 0.000 0.432 197 I N 2.165 122.787 120.570 0.087 0.000 2.996 197 I HA -0.061 4.100 4.170 -0.016 0.000 0.311 197 I C 1.148 177.292 176.117 0.046 0.000 1.219 197 I CA 0.545 61.885 61.300 0.066 0.000 1.452 197 I CB -0.642 37.388 38.000 0.050 0.000 1.319 197 I HN 0.965 nan 8.210 nan 0.000 0.564 198 A N 0.000 122.846 122.820 0.043 0.000 0.000 198 A HA 0.000 4.310 4.320 -0.016 0.000 0.000 198 A CA 0.000 52.053 52.037 0.027 0.000 0.000 198 A CB 0.000 19.018 19.000 0.029 0.000 0.000 198 A HN 0.000 nan 8.150 nan 0.000 0.000