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 3cyp_1_B DATA FIRST_RESID 119 DATA SEQUENCE GIDPFTFENA TSDAINQDMM LYIERIAKII QKLPKRVHIN VRGFTDDTPL DATA SEQUENCE XXXXFKSHYE LAANRAYRVM KVLIQYGVNP NQLSFSSYGS TNPIAPNDSL DATA SEQUENCE ENRMKNNRVE IFFSTDANDL SKIHSILDNE FNP 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 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 119 G C 0.000 174.357 174.900 -0.905 0.000 0.946 119 G CA 0.000 44.811 45.100 -0.481 0.000 0.502 120 I N 2.002 122.066 120.570 -0.843 0.000 2.533 120 I HA 0.184 4.353 4.170 -0.003 0.000 0.284 120 I C -0.467 175.486 176.117 -0.273 0.000 1.109 120 I CA -0.168 60.772 61.300 -0.600 0.000 1.412 120 I CB 0.640 38.462 38.000 -0.296 0.000 1.396 120 I HN 0.200 nan 8.210 nan 0.000 0.543 121 D N 8.386 128.714 120.400 -0.119 0.000 2.253 121 D HA 0.340 4.979 4.640 -0.003 0.000 0.249 121 D C -2.110 174.099 176.300 -0.151 0.000 1.049 121 D CA -1.242 52.681 54.000 -0.127 0.000 0.929 121 D CB 0.955 41.646 40.800 -0.181 0.000 1.176 121 D HN 0.262 nan 8.370 nan 0.000 0.437 122 P HA 0.122 nan 4.420 nan 0.000 0.272 122 P C -0.490 176.714 177.300 -0.160 0.000 1.240 122 P CA -0.295 62.684 63.100 -0.200 0.000 0.791 122 P CB 0.338 32.012 31.700 -0.044 0.000 0.978 123 F N -0.099 119.952 119.950 0.168 0.000 2.434 123 F HA 0.209 4.735 4.527 -0.003 0.000 0.358 123 F C 1.174 176.993 175.800 0.033 0.000 1.136 123 F CA 0.211 58.261 58.000 0.083 0.000 1.157 123 F CB -0.470 38.586 39.000 0.093 0.000 1.167 123 F HN -0.008 nan 8.300 nan 0.000 0.539 124 T N 4.602 119.207 114.554 0.086 0.000 2.795 124 T HA 0.455 4.804 4.350 -0.003 0.000 0.282 124 T C -0.437 174.253 174.700 -0.016 0.000 0.980 124 T CA -0.405 61.760 62.100 0.109 0.000 1.012 124 T CB 0.409 69.312 68.868 0.059 0.000 0.936 124 T HN 0.124 nan 8.240 nan 0.000 0.457 125 F N 2.087 122.095 119.950 0.097 0.000 2.404 125 F HA 0.278 4.803 4.527 -0.002 0.000 0.345 125 F C 1.814 177.650 175.800 0.059 0.000 1.110 125 F CA -0.633 57.415 58.000 0.080 0.000 1.130 125 F CB 1.059 40.106 39.000 0.079 0.000 1.129 125 F HN 0.568 nan 8.300 nan 0.000 0.500 126 E N 1.745 122.041 120.200 0.161 0.000 2.077 126 E HA -0.167 4.181 4.350 -0.003 0.000 0.193 126 E C 0.300 176.969 176.600 0.115 0.000 0.989 126 E CA 0.914 57.375 56.400 0.102 0.000 0.800 126 E CB -0.139 29.599 29.700 0.064 0.000 0.746 126 E HN 0.690 nan 8.360 nan 0.000 0.452 127 N N -1.264 117.522 118.700 0.145 0.000 2.314 127 N HA 0.316 5.055 4.740 -0.003 0.000 0.304 127 N C 0.671 176.256 175.510 0.124 0.000 1.073 127 N CA 0.311 53.432 53.050 0.118 0.000 0.822 127 N CB 2.105 40.649 38.487 0.096 0.000 1.280 127 N HN -0.179 nan 8.380 nan 0.000 0.489 128 A N 2.114 124.991 122.820 0.096 0.000 1.997 128 A HA -0.233 4.085 4.320 -0.003 0.000 0.221 128 A C 1.816 179.438 177.584 0.063 0.000 1.172 128 A CA 2.540 54.626 52.037 0.082 0.000 0.645 128 A CB -1.034 18.011 19.000 0.074 0.000 0.813 128 A HN 0.904 nan 8.150 nan 0.000 0.454 129 T N -4.358 110.244 114.554 0.079 0.000 3.054 129 T HA 0.387 4.736 4.350 -0.003 0.000 0.255 129 T C 0.536 175.324 174.700 0.146 0.000 1.035 129 T CA 0.527 62.682 62.100 0.091 0.000 0.941 129 T CB -0.008 68.931 68.868 0.119 0.000 1.026 129 T HN 0.274 nan 8.240 nan 0.000 0.533 130 S N 1.692 117.467 115.700 0.125 0.000 2.578 130 S HA 0.449 4.918 4.470 -0.003 0.000 0.301 130 S C 0.014 174.669 174.600 0.091 0.000 1.091 130 S CA -0.576 57.735 58.200 0.185 0.000 1.032 130 S CB 1.303 64.618 63.200 0.190 0.000 1.064 130 S HN 0.432 nan 8.310 nan 0.000 0.508 131 D N 1.872 122.357 120.400 0.142 0.000 2.368 131 D HA 0.257 4.895 4.640 -0.003 0.000 0.218 131 D C 0.525 177.027 176.300 0.336 0.000 1.112 131 D CA -0.252 53.785 54.000 0.062 0.000 0.834 131 D CB -0.216 40.605 40.800 0.034 0.000 0.953 131 D HN 0.488 nan 8.370 nan 0.000 0.505 132 A N 0.735 123.745 122.820 0.316 0.000 2.477 132 A HA 0.438 4.756 4.320 -0.003 0.000 0.246 132 A C 0.168 177.905 177.584 0.255 0.000 1.078 132 A CA -0.230 51.954 52.037 0.245 0.000 0.770 132 A CB 0.052 19.149 19.000 0.163 0.000 1.011 132 A HN 0.334 nan 8.150 nan 0.000 0.494 133 I N 3.372 124.014 120.570 0.121 0.000 2.354 133 I HA 0.170 4.338 4.170 -0.003 0.000 0.286 133 I C 0.060 176.163 176.117 -0.024 0.000 1.007 133 I CA -0.762 60.518 61.300 -0.033 0.000 1.167 133 I CB 1.096 39.066 38.000 -0.050 0.000 1.320 133 I HN 0.852 nan 8.210 nan 0.000 0.458 134 N N 5.430 124.105 118.700 -0.042 0.000 2.354 134 N HA -0.031 4.707 4.740 -0.003 0.000 0.246 134 N C 0.659 176.162 175.510 -0.011 0.000 1.285 134 N CA -0.231 52.811 53.050 -0.014 0.000 0.925 134 N CB 0.592 39.073 38.487 -0.011 0.000 1.174 134 N HN 0.628 nan 8.380 nan 0.000 0.478 135 Q N -0.771 119.031 119.800 0.004 0.000 2.135 135 Q HA -0.205 4.134 4.340 -0.003 0.000 0.204 135 Q C 0.335 176.344 176.000 0.016 0.000 0.981 135 Q CA 1.623 57.434 55.803 0.014 0.000 0.856 135 Q CB -0.035 28.713 28.738 0.016 0.000 0.902 135 Q HN 0.598 nan 8.270 nan 0.000 0.425 136 D N 0.243 120.647 120.400 0.007 0.000 2.097 136 D HA -0.196 4.443 4.640 -0.003 0.000 0.195 136 D C 1.813 178.136 176.300 0.039 0.000 0.989 136 D CA 1.289 55.297 54.000 0.014 0.000 0.827 136 D CB -0.259 40.536 40.800 -0.008 0.000 0.966 136 D HN 0.353 nan 8.370 nan 0.000 0.456 137 M N -0.189 119.417 119.600 0.011 0.000 2.117 137 M HA -0.177 4.302 4.480 -0.003 0.000 0.262 137 M C 1.845 178.165 176.300 0.034 0.000 1.065 137 M CA 1.160 56.481 55.300 0.035 0.000 1.114 137 M CB 0.052 32.593 32.600 -0.099 0.000 1.361 137 M HN -0.097 nan 8.290 nan 0.000 0.408 138 M N 0.396 119.999 119.600 0.005 0.000 2.108 138 M HA -0.199 4.280 4.480 -0.003 0.000 0.261 138 M C 2.138 178.450 176.300 0.020 0.000 1.066 138 M CA 1.731 57.047 55.300 0.027 0.000 1.107 138 M CB -1.418 31.216 32.600 0.058 0.000 1.356 138 M HN 0.399 nan 8.290 nan 0.000 0.406 139 L N -1.949 119.289 121.223 0.026 0.000 2.093 139 L HA -0.235 4.103 4.340 -0.003 0.000 0.208 139 L C 2.530 179.425 176.870 0.043 0.000 1.085 139 L CA 1.083 55.917 54.840 -0.008 0.000 0.755 139 L CB -0.788 41.287 42.059 0.026 0.000 0.904 139 L HN 0.180 nan 8.230 nan 0.000 0.435 140 Y N 0.617 120.920 120.300 0.004 0.000 2.263 140 Y HA -0.170 4.379 4.550 -0.003 0.000 0.292 140 Y C 2.336 178.326 175.900 0.150 0.000 1.130 140 Y CA 1.167 59.331 58.100 0.108 0.000 1.179 140 Y CB -0.091 38.484 38.460 0.191 0.000 0.998 140 Y HN 0.013 nan 8.280 nan 0.000 0.532 141 I N -0.052 120.536 120.570 0.030 0.000 2.179 141 I HA -0.308 3.860 4.170 -0.003 0.000 0.242 141 I C 2.499 178.529 176.117 -0.145 0.000 1.088 141 I CA 1.850 63.041 61.300 -0.181 0.000 1.357 141 I CB -0.499 37.292 38.000 -0.348 0.000 1.051 141 I HN 0.253 nan 8.210 nan 0.000 0.409 142 E N 1.353 121.375 120.200 -0.297 0.000 2.070 142 E HA -0.324 4.025 4.350 -0.003 0.000 0.197 142 E C 2.380 178.794 176.600 -0.311 0.000 1.004 142 E CA 1.596 57.623 56.400 -0.623 0.000 0.805 142 E CB -0.073 28.995 29.700 -1.053 0.000 0.744 142 E HN 0.304 nan 8.360 nan 0.000 0.451 143 R N 0.097 120.470 120.500 -0.210 0.000 2.083 143 R HA -0.169 4.169 4.340 -0.003 0.000 0.237 143 R C 2.285 178.512 176.300 -0.121 0.000 1.137 143 R CA 1.745 57.752 56.100 -0.154 0.000 0.951 143 R CB -0.177 30.050 30.300 -0.121 0.000 0.851 143 R HN 0.236 nan 8.270 nan 0.000 0.434 144 I N 1.046 121.552 120.570 -0.106 0.000 2.315 144 I HA -0.160 4.008 4.170 -0.003 0.000 0.248 144 I C 2.539 178.681 176.117 0.041 0.000 1.117 144 I CA 1.362 62.667 61.300 0.008 0.000 1.404 144 I CB -1.670 36.401 38.000 0.119 0.000 1.071 144 I HN 0.280 nan 8.210 nan 0.000 0.419 145 A N 1.073 123.901 122.820 0.014 0.000 1.883 145 A HA -0.244 4.075 4.320 -0.003 0.000 0.217 145 A C 2.381 179.980 177.584 0.025 0.000 1.186 145 A CA 1.821 53.883 52.037 0.040 0.000 0.624 145 A CB -0.565 18.481 19.000 0.075 0.000 0.822 145 A HN 0.378 nan 8.150 nan 0.000 0.444 146 K N -0.611 119.777 120.400 -0.020 0.000 2.097 146 K HA -0.011 4.307 4.320 -0.003 0.000 0.205 146 K C 1.803 178.396 176.600 -0.013 0.000 1.050 146 K CA 1.389 57.662 56.287 -0.024 0.000 0.938 146 K CB -0.332 32.131 32.500 -0.061 0.000 0.718 146 K HN 0.547 nan 8.250 nan 0.000 0.442 147 I N 1.025 121.588 120.570 -0.011 0.000 2.179 147 I HA -0.283 3.885 4.170 -0.003 0.000 0.242 147 I C 2.199 178.353 176.117 0.062 0.000 1.088 147 I CA 1.270 62.576 61.300 0.010 0.000 1.357 147 I CB -0.249 37.765 38.000 0.023 0.000 1.051 147 I HN 0.113 nan 8.210 nan 0.000 0.409 148 I N 0.402 121.027 120.570 0.092 0.000 2.264 148 I HA -0.326 3.843 4.170 -0.003 0.000 0.248 148 I C 2.328 178.493 176.117 0.080 0.000 1.111 148 I CA 1.484 62.856 61.300 0.120 0.000 1.382 148 I CB -0.358 37.711 38.000 0.116 0.000 1.060 148 I HN 0.328 nan 8.210 nan 0.000 0.418 149 Q N 0.397 120.227 119.800 0.051 0.000 2.436 149 Q HA -0.125 4.214 4.340 -0.003 0.000 0.209 149 Q C 1.796 177.814 176.000 0.029 0.000 0.965 149 Q CA 0.742 56.567 55.803 0.036 0.000 0.910 149 Q CB 0.037 28.791 28.738 0.026 0.000 0.980 149 Q HN 0.469 nan 8.270 nan 0.000 0.491 150 K N 0.056 120.472 120.400 0.027 0.000 2.400 150 K HA 0.088 4.406 4.320 -0.003 0.000 0.194 150 K C 0.398 177.014 176.600 0.028 0.000 1.033 150 K CA 0.159 56.456 56.287 0.017 0.000 1.021 150 K CB 0.274 32.775 32.500 0.000 0.000 0.808 150 K HN 0.176 nan 8.250 nan 0.000 0.505 151 L N 1.987 123.240 121.223 0.050 0.000 2.466 151 L HA 0.172 4.511 4.340 -0.003 0.000 0.257 151 L C -2.107 174.799 176.870 0.060 0.000 1.189 151 L CA -2.211 52.665 54.840 0.060 0.000 0.813 151 L CB -0.335 41.787 42.059 0.106 0.000 1.118 151 L HN -0.183 nan 8.230 nan 0.000 0.471 152 P HA 0.025 nan 4.420 nan 0.000 0.266 152 P C -0.047 177.302 177.300 0.083 0.000 1.195 152 P CA -0.031 63.106 63.100 0.062 0.000 0.768 152 P CB 0.457 32.194 31.700 0.061 0.000 0.838 153 K N 2.124 122.568 120.400 0.074 0.000 2.280 153 K HA -0.130 4.188 4.320 -0.003 0.000 0.202 153 K C 1.474 178.155 176.600 0.136 0.000 1.047 153 K CA 1.230 57.566 56.287 0.081 0.000 0.942 153 K CB -0.057 32.480 32.500 0.063 0.000 0.739 153 K HN 0.378 nan 8.250 nan 0.000 0.457 154 R N 0.628 121.214 120.500 0.143 0.000 2.323 154 R HA 0.044 4.383 4.340 -0.003 0.000 0.198 154 R C 0.127 176.581 176.300 0.256 0.000 0.988 154 R CA 0.022 56.231 56.100 0.182 0.000 1.041 154 R CB 0.254 30.616 30.300 0.102 0.000 0.926 154 R HN -0.104 nan 8.270 nan 0.000 0.476 155 V N 1.910 121.971 119.914 0.246 0.000 2.461 155 V HA 0.078 4.196 4.120 -0.003 0.000 0.275 155 V C 0.322 176.639 176.094 0.371 0.000 1.047 155 V CA -0.178 62.289 62.300 0.278 0.000 0.955 155 V CB 0.837 32.794 31.823 0.223 0.000 0.988 155 V HN 0.258 nan 8.190 nan 0.000 0.471 156 H N 4.705 123.855 119.070 0.134 0.000 2.567 156 H HA 0.572 5.127 4.556 -0.002 0.000 0.345 156 H C -0.940 174.457 175.328 0.114 0.000 1.169 156 H CA -1.016 55.100 56.048 0.113 0.000 1.227 156 H CB 2.424 32.242 29.762 0.092 0.000 1.607 156 H HN 0.336 nan 8.280 nan 0.000 0.534 157 I N 2.208 122.870 120.570 0.153 0.000 2.447 157 I HA 0.093 4.262 4.170 -0.003 0.000 0.287 157 I C -0.052 176.120 176.117 0.091 0.000 1.023 157 I CA -0.365 60.962 61.300 0.044 0.000 1.083 157 I CB 1.400 39.397 38.000 -0.005 0.000 1.245 157 I HN 0.575 nan 8.210 nan 0.000 0.434 158 N N 5.981 124.744 118.700 0.105 0.000 2.424 158 N HA 0.408 5.147 4.740 -0.003 0.000 0.271 158 N C -1.345 174.263 175.510 0.162 0.000 0.985 158 N CA -0.337 52.797 53.050 0.139 0.000 0.921 158 N CB 2.033 40.602 38.487 0.136 0.000 1.149 158 N HN 0.265 nan 8.380 nan 0.000 0.492 159 V N 4.735 124.764 119.914 0.191 0.000 2.348 159 V HA 0.362 4.481 4.120 -0.003 0.000 0.270 159 V C 0.284 176.518 176.094 0.233 0.000 1.037 159 V CA -0.435 62.005 62.300 0.234 0.000 0.872 159 V CB 0.509 32.476 31.823 0.241 0.000 1.002 159 V HN 0.575 nan 8.190 nan 0.000 0.464 160 R N 3.313 123.942 120.500 0.216 0.000 2.387 160 R HA 0.663 5.002 4.340 -0.003 0.000 0.314 160 R C 0.248 176.536 176.300 -0.021 0.000 0.958 160 R CA -0.460 55.690 56.100 0.084 0.000 0.846 160 R CB 2.140 32.437 30.300 -0.004 0.000 1.147 160 R HN 0.824 nan 8.270 nan 0.000 0.447 161 G N 2.558 111.252 108.800 -0.176 0.000 2.388 161 G HA2 0.665 4.623 3.960 -0.003 0.000 0.330 161 G HA3 0.665 4.623 3.960 -0.003 0.000 0.330 161 G C -1.002 173.631 174.900 -0.446 0.000 1.142 161 G CA -0.317 44.697 45.100 -0.144 0.000 0.908 161 G HN 0.373 nan 8.290 nan 0.000 0.473 162 F N -0.302 119.692 119.950 0.073 0.000 2.643 162 F HA 0.725 5.251 4.527 -0.002 0.000 0.314 162 F C 0.477 176.261 175.800 -0.027 0.000 1.096 162 F CA -0.777 57.244 58.000 0.034 0.000 0.953 162 F CB 2.784 41.803 39.000 0.033 0.000 1.345 162 F HN 0.682 nan 8.300 nan 0.000 0.468 163 T N -2.672 111.982 114.554 0.166 0.000 2.864 163 T HA 0.567 4.915 4.350 -0.003 0.000 0.289 163 T C -0.963 173.754 174.700 0.029 0.000 1.082 163 T CA -0.871 61.275 62.100 0.076 0.000 1.009 163 T CB 1.941 70.865 68.868 0.094 0.000 1.234 163 T HN 0.580 nan 8.240 nan 0.000 0.526 164 D N -0.147 120.263 120.400 0.017 0.000 2.425 164 D HA 0.207 4.845 4.640 -0.003 0.000 0.274 164 D C 0.365 176.571 176.300 -0.158 0.000 1.242 164 D CA -0.309 53.669 54.000 -0.037 0.000 1.060 164 D CB -0.018 40.784 40.800 0.004 0.000 1.112 164 D HN 0.665 nan 8.370 nan 0.000 0.561 165 D N -2.544 117.765 120.400 -0.152 0.000 2.427 165 D HA 0.076 4.714 4.640 -0.003 0.000 0.224 165 D C -0.170 176.136 176.300 0.009 0.000 1.157 165 D CA -0.451 53.403 54.000 -0.243 0.000 0.828 165 D CB -0.869 39.828 40.800 -0.172 0.000 0.974 165 D HN 0.169 nan 8.370 nan 0.000 0.498 166 T N 3.607 118.230 114.554 0.116 0.000 2.933 166 T HA 0.106 4.455 4.350 -0.003 0.000 0.306 166 T C -2.216 172.622 174.700 0.229 0.000 1.045 166 T CA -0.554 61.634 62.100 0.147 0.000 1.143 166 T CB 0.678 69.616 68.868 0.116 0.000 1.003 166 T HN 0.212 nan 8.240 nan 0.000 0.540 167 P HA 0.184 nan 4.420 nan 0.000 0.268 167 P C -0.284 177.045 177.300 0.049 0.000 1.204 167 P CA -0.157 63.005 63.100 0.103 0.000 0.768 167 P CB 0.649 32.389 31.700 0.067 0.000 0.842 174 K N 0.666 121.147 120.400 0.135 0.000 2.374 174 K HA 0.359 4.677 4.320 -0.003 0.000 0.196 174 K C 0.067 176.695 176.600 0.048 0.000 1.023 174 K CA 0.406 56.730 56.287 0.062 0.000 1.103 174 K CB 0.633 33.160 32.500 0.046 0.000 0.848 174 K HN 0.556 nan 8.250 nan 0.000 0.528 175 S N -1.761 113.964 115.700 0.041 0.000 2.595 175 S HA 0.209 4.677 4.470 -0.003 0.000 0.270 175 S C -0.013 174.529 174.600 -0.096 0.000 1.145 175 S CA -0.889 57.315 58.200 0.007 0.000 0.825 175 S CB 0.794 64.070 63.200 0.125 0.000 1.107 175 S HN 0.127 nan 8.310 nan 0.000 0.461 176 H N -0.080 118.958 119.070 -0.052 0.000 2.423 176 H HA 0.127 4.681 4.556 -0.003 0.000 0.297 176 H C 1.097 176.308 175.328 -0.195 0.000 1.075 176 H CA 2.249 58.202 56.048 -0.159 0.000 1.342 176 H CB -0.330 29.306 29.762 -0.209 0.000 1.395 176 H HN 0.655 nan 8.280 nan 0.000 0.530 177 Y N 1.022 121.356 120.300 0.056 0.000 2.165 177 Y HA -0.222 4.327 4.550 -0.001 0.000 0.286 177 Y C 2.377 178.252 175.900 -0.041 0.000 1.155 177 Y CA 1.335 59.429 58.100 -0.010 0.000 1.164 177 Y CB -0.009 38.438 38.460 -0.022 0.000 0.978 177 Y HN 0.290 nan 8.280 nan 0.000 0.513 178 E N -0.238 120.036 120.200 0.123 0.000 2.051 178 E HA -0.235 4.113 4.350 -0.003 0.000 0.192 178 E C 2.044 178.589 176.600 -0.091 0.000 0.991 178 E CA 1.313 57.762 56.400 0.082 0.000 0.799 178 E CB -0.325 29.474 29.700 0.165 0.000 0.748 178 E HN 0.304 nan 8.360 nan 0.000 0.449 179 L N 0.976 121.984 121.223 -0.359 0.000 2.046 179 L HA -0.090 4.249 4.340 -0.003 0.000 0.208 179 L C 2.191 178.794 176.870 -0.445 0.000 1.077 179 L CA 2.067 56.396 54.840 -0.852 0.000 0.747 179 L CB -0.676 40.833 42.059 -0.917 0.000 0.896 179 L HN 0.027 nan 8.230 nan 0.000 0.432 180 A N -0.363 122.318 122.820 -0.231 0.000 1.933 180 A HA -0.085 4.233 4.320 -0.003 0.000 0.218 180 A C 2.449 179.999 177.584 -0.057 0.000 1.175 180 A CA 1.840 53.792 52.037 -0.142 0.000 0.628 180 A CB -1.165 17.785 19.000 -0.082 0.000 0.814 180 A HN 0.605 nan 8.150 nan 0.000 0.444 181 A N 0.060 122.892 122.820 0.020 0.000 1.898 181 A HA -0.170 4.148 4.320 -0.003 0.000 0.216 181 A C 1.990 179.653 177.584 0.132 0.000 1.181 181 A CA 1.477 53.612 52.037 0.164 0.000 0.620 181 A CB -0.649 18.469 19.000 0.197 0.000 0.819 181 A HN 0.633 nan 8.150 nan 0.000 0.442 182 N N -0.406 118.317 118.700 0.037 0.000 2.120 182 N HA -0.154 4.584 4.740 -0.003 0.000 0.188 182 N C 1.975 177.493 175.510 0.014 0.000 1.024 182 N CA 1.365 54.456 53.050 0.068 0.000 0.852 182 N CB -0.230 38.331 38.487 0.124 0.000 1.003 182 N HN 0.487 nan 8.380 nan 0.000 0.424 183 R N 0.971 121.388 120.500 -0.138 0.000 2.083 183 R HA -0.073 4.265 4.340 -0.003 0.000 0.237 183 R C 2.362 178.679 176.300 0.027 0.000 1.137 183 R CA 1.526 57.495 56.100 -0.219 0.000 0.951 183 R CB -0.341 29.573 30.300 -0.643 0.000 0.851 183 R HN 0.189 nan 8.270 nan 0.000 0.434 184 A N 0.381 123.241 122.820 0.067 0.000 1.898 184 A HA -0.206 4.112 4.320 -0.003 0.000 0.216 184 A C 2.024 179.632 177.584 0.040 0.000 1.181 184 A CA 1.191 53.324 52.037 0.160 0.000 0.620 184 A CB -0.736 18.429 19.000 0.276 0.000 0.819 184 A HN 0.468 nan 8.150 nan 0.000 0.442 185 Y N 0.536 120.654 120.300 -0.303 0.000 2.181 185 Y HA -0.214 4.334 4.550 -0.002 0.000 0.288 185 Y C 2.470 178.194 175.900 -0.292 0.000 1.146 185 Y CA 2.137 59.834 58.100 -0.672 0.000 1.164 185 Y CB -0.450 37.514 38.460 -0.826 0.000 0.982 185 Y HN 0.310 nan 8.280 nan 0.000 0.515 186 R N -0.352 119.983 120.500 -0.275 0.000 2.073 186 R HA -0.134 4.204 4.340 -0.003 0.000 0.234 186 R C 2.092 178.260 176.300 -0.219 0.000 1.134 186 R CA 1.901 57.832 56.100 -0.281 0.000 0.952 186 R CB -0.554 29.727 30.300 -0.032 0.000 0.850 186 R HN 0.338 nan 8.270 nan 0.000 0.433 187 V N 1.422 121.287 119.914 -0.081 0.000 2.332 187 V HA -0.312 3.807 4.120 -0.003 0.000 0.248 187 V C 2.482 178.498 176.094 -0.129 0.000 1.055 187 V CA 2.148 64.388 62.300 -0.100 0.000 1.038 187 V CB -0.479 31.342 31.823 -0.003 0.000 0.651 187 V HN 0.468 nan 8.190 nan 0.000 0.450 188 M N -0.446 119.082 119.600 -0.120 0.000 2.080 188 M HA -0.251 4.228 4.480 -0.003 0.000 0.260 188 M C 2.335 178.528 176.300 -0.179 0.000 1.068 188 M CA 1.965 57.206 55.300 -0.098 0.000 1.109 188 M CB -0.235 32.332 32.600 -0.056 0.000 1.342 188 M HN 0.215 nan 8.290 nan 0.000 0.405 189 K N -0.548 119.639 120.400 -0.355 0.000 2.063 189 K HA -0.159 4.160 4.320 -0.003 0.000 0.208 189 K C 1.749 178.208 176.600 -0.234 0.000 1.048 189 K CA 1.746 57.821 56.287 -0.352 0.000 0.928 189 K CB -0.343 31.838 32.500 -0.532 0.000 0.713 189 K HN 0.282 nan 8.250 nan 0.000 0.442 190 V N 1.911 121.701 119.914 -0.208 0.000 2.295 190 V HA -0.242 3.877 4.120 -0.003 0.000 0.246 190 V C 2.247 178.307 176.094 -0.057 0.000 1.049 190 V CA 1.569 63.775 62.300 -0.156 0.000 1.024 190 V CB -0.464 31.301 31.823 -0.096 0.000 0.648 190 V HN 0.280 nan 8.190 nan 0.000 0.447 191 L N -0.665 120.539 121.223 -0.033 0.000 2.079 191 L HA -0.222 4.116 4.340 -0.003 0.000 0.210 191 L C 2.357 179.240 176.870 0.021 0.000 1.081 191 L CA 1.747 56.608 54.840 0.035 0.000 0.752 191 L CB -0.519 41.553 42.059 0.021 0.000 0.896 191 L HN 0.282 nan 8.230 nan 0.000 0.433 192 I N -0.486 120.059 120.570 -0.041 0.000 2.286 192 I HA -0.296 3.872 4.170 -0.003 0.000 0.245 192 I C 2.764 178.836 176.117 -0.076 0.000 1.104 192 I CA 1.207 62.480 61.300 -0.045 0.000 1.397 192 I CB -0.334 37.631 38.000 -0.057 0.000 1.072 192 I HN 0.396 nan 8.210 nan 0.000 0.417 193 Q N 1.026 120.730 119.800 -0.161 0.000 2.197 193 Q HA -0.248 4.090 4.340 -0.003 0.000 0.207 193 Q C 1.378 177.209 176.000 -0.282 0.000 0.984 193 Q CA 1.952 57.589 55.803 -0.277 0.000 0.869 193 Q CB -0.313 28.156 28.738 -0.448 0.000 0.906 193 Q HN 0.617 nan 8.270 nan 0.000 0.426 194 Y N -1.034 119.239 120.300 -0.045 0.000 2.493 194 Y HA 0.317 4.866 4.550 -0.003 0.000 0.275 194 Y C 1.162 177.047 175.900 -0.026 0.000 1.183 194 Y CA -0.068 58.011 58.100 -0.035 0.000 1.258 194 Y CB 1.207 39.643 38.460 -0.040 0.000 1.108 194 Y HN 0.400 nan 8.280 nan 0.000 0.521 195 G N -0.307 108.546 108.800 0.088 0.000 2.192 195 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.193 195 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.193 195 G C -0.182 174.740 174.900 0.038 0.000 0.999 195 G CA -0.248 44.883 45.100 0.052 0.000 0.659 195 G HN 0.032 nan 8.290 nan 0.000 0.503 196 V N 1.971 121.909 119.914 0.041 0.000 2.637 196 V HA 0.208 4.327 4.120 -0.003 0.000 0.296 196 V C 1.102 177.200 176.094 0.007 0.000 1.046 196 V CA -0.489 61.826 62.300 0.026 0.000 1.066 196 V CB 1.397 33.239 31.823 0.032 0.000 0.968 196 V HN 0.448 nan 8.190 nan 0.000 0.483 197 N N 6.168 124.866 118.700 -0.003 0.000 2.468 197 N HA 0.068 4.807 4.740 -0.003 0.000 0.265 197 N C -1.641 173.856 175.510 -0.022 0.000 1.199 197 N CA -1.190 51.852 53.050 -0.013 0.000 0.928 197 N CB 1.762 40.236 38.487 -0.022 0.000 1.059 197 N HN 0.348 nan 8.380 nan 0.000 0.467 198 P HA -0.126 nan 4.420 nan 0.000 0.217 198 P C 0.912 178.208 177.300 -0.006 0.000 1.148 198 P CA 1.112 64.215 63.100 0.006 0.000 0.828 198 P CB 0.231 31.944 31.700 0.021 0.000 0.783 199 N N -0.398 118.287 118.700 -0.025 0.000 2.289 199 N HA -0.178 4.561 4.740 -0.003 0.000 0.184 199 N C 1.591 176.977 175.510 -0.206 0.000 1.016 199 N CA 1.191 54.220 53.050 -0.036 0.000 0.872 199 N CB -0.436 38.046 38.487 -0.008 0.000 0.973 199 N HN 0.186 nan 8.380 nan 0.000 0.433 200 Q N -0.914 118.707 119.800 -0.298 0.000 2.451 200 Q HA 0.172 4.511 4.340 -0.003 0.000 0.206 200 Q C -0.291 175.570 176.000 -0.232 0.000 0.947 200 Q CA 0.214 55.673 55.803 -0.572 0.000 0.937 200 Q CB 0.471 29.018 28.738 -0.318 0.000 1.025 200 Q HN 0.368 nan 8.270 nan 0.000 0.511 201 L N 0.166 121.354 121.223 -0.059 0.000 2.330 201 L HA 0.463 4.801 4.340 -0.003 0.000 0.271 201 L C -0.209 176.734 176.870 0.122 0.000 1.013 201 L CA -0.640 54.231 54.840 0.051 0.000 0.816 201 L CB 1.964 44.058 42.059 0.057 0.000 1.287 201 L HN -0.029 nan 8.230 nan 0.000 0.435 202 S N 0.853 116.649 115.700 0.160 0.000 2.625 202 S HA 0.783 5.251 4.470 -0.003 0.000 0.271 202 S C -1.076 173.684 174.600 0.268 0.000 1.161 202 S CA -0.782 57.531 58.200 0.189 0.000 0.820 202 S CB 2.100 65.361 63.200 0.102 0.000 1.137 202 S HN 0.459 nan 8.310 nan 0.000 0.470 203 F N -0.926 119.065 119.950 0.068 0.000 2.599 203 F HA 0.940 5.466 4.527 -0.002 0.000 0.311 203 F C -0.956 174.855 175.800 0.018 0.000 1.076 203 F CA -0.725 57.315 58.000 0.066 0.000 0.937 203 F CB 1.655 40.719 39.000 0.107 0.000 1.282 203 F HN 0.644 nan 8.300 nan 0.000 0.460 204 S N 1.049 116.721 115.700 -0.047 0.000 2.536 204 S HA 0.583 5.052 4.470 -0.003 0.000 0.271 204 S C -1.397 173.132 174.600 -0.118 0.000 1.134 204 S CA -0.860 57.209 58.200 -0.219 0.000 0.897 204 S CB 1.713 64.812 63.200 -0.169 0.000 1.094 204 S HN 0.873 nan 8.310 nan 0.000 0.473 205 S N 0.957 116.520 115.700 -0.227 0.000 2.451 205 S HA 0.584 5.052 4.470 -0.003 0.000 0.301 205 S C -0.927 173.518 174.600 -0.259 0.000 1.116 205 S CA -0.389 57.736 58.200 -0.126 0.000 1.093 205 S CB 0.310 63.529 63.200 0.033 0.000 1.017 205 S HN 0.696 nan 8.310 nan 0.000 0.482 206 Y N 3.541 123.726 120.300 -0.192 0.000 2.557 206 Y HA 0.320 4.869 4.550 -0.002 0.000 0.247 206 Y C 1.719 177.529 175.900 -0.149 0.000 1.164 206 Y CA 0.176 58.229 58.100 -0.079 0.000 1.218 206 Y CB 0.304 38.601 38.460 -0.272 0.000 1.210 206 Y HN 1.047 nan 8.280 nan 0.000 0.529 207 G N 1.227 109.909 108.800 -0.198 0.000 2.614 207 G HA2 -0.421 3.537 3.960 -0.003 0.000 0.303 207 G HA3 -0.421 3.537 3.960 -0.003 0.000 0.303 207 G C 1.225 176.004 174.900 -0.202 0.000 1.270 207 G CA 0.781 45.575 45.100 -0.510 0.000 0.988 207 G HN 0.602 nan 8.290 nan 0.000 0.551 208 S N 0.139 115.657 115.700 -0.303 0.000 2.631 208 S HA 0.367 4.835 4.470 -0.003 0.000 0.217 208 S C 1.178 175.720 174.600 -0.096 0.000 0.958 208 S CA 1.240 59.306 58.200 -0.223 0.000 0.920 208 S CB -0.586 62.323 63.200 -0.486 0.000 0.776 208 S HN 1.895 nan 8.310 nan 0.000 0.517 209 T N 0.208 114.751 114.554 -0.020 0.000 2.816 209 T HA 0.309 4.658 4.350 -0.003 0.000 0.282 209 T C 0.257 175.055 174.700 0.163 0.000 0.993 209 T CA -0.577 61.573 62.100 0.083 0.000 0.994 209 T CB -0.013 68.953 68.868 0.163 0.000 1.025 209 T HN 0.327 nan 8.240 nan 0.000 0.529 210 N N 0.993 119.753 118.700 0.099 0.000 2.714 210 N HA -0.099 4.640 4.740 -0.003 0.000 0.253 210 N C -2.432 173.015 175.510 -0.106 0.000 1.024 210 N CA 0.450 53.517 53.050 0.028 0.000 0.726 210 N CB -1.188 37.350 38.487 0.085 0.000 0.908 210 N HN 0.659 nan 8.380 nan 0.000 0.542 211 P HA 0.134 nan 4.420 nan 0.000 0.272 211 P C 1.379 178.582 177.300 -0.162 0.000 1.223 211 P CA -0.364 62.656 63.100 -0.134 0.000 0.784 211 P CB 0.806 32.459 31.700 -0.078 0.000 0.923 212 I N 0.199 120.658 120.570 -0.184 0.000 2.394 212 I HA -0.092 4.076 4.170 -0.003 0.000 0.251 212 I C 1.239 177.301 176.117 -0.093 0.000 1.136 212 I CA 1.361 62.572 61.300 -0.148 0.000 1.425 212 I CB -0.170 37.746 38.000 -0.141 0.000 1.079 212 I HN 0.420 nan 8.210 nan 0.000 0.425 213 A N 0.049 122.822 122.820 -0.077 0.000 2.587 213 A HA 0.622 4.940 4.320 -0.003 0.000 0.293 213 A C -2.624 174.932 177.584 -0.046 0.000 1.087 213 A CA -1.241 50.764 52.037 -0.053 0.000 0.692 213 A CB 0.841 19.814 19.000 -0.045 0.000 1.291 213 A HN -0.205 nan 8.150 nan 0.000 0.407 214 P HA 0.057 nan 4.420 nan 0.000 0.269 214 P C -0.491 176.792 177.300 -0.029 0.000 1.215 214 P CA -0.144 62.937 63.100 -0.031 0.000 0.780 214 P CB 0.444 32.130 31.700 -0.024 0.000 0.898 215 N N 2.131 120.813 118.700 -0.030 0.000 2.906 215 N HA -0.024 4.714 4.740 -0.003 0.000 0.282 215 N C 0.486 175.987 175.510 -0.016 0.000 1.293 215 N CA 0.222 53.257 53.050 -0.026 0.000 1.059 215 N CB -0.177 38.289 38.487 -0.035 0.000 1.388 215 N HN 0.357 nan 8.380 nan 0.000 0.533 216 D N -0.055 120.337 120.400 -0.014 0.000 2.106 216 D HA -0.047 4.591 4.640 -0.003 0.000 0.203 216 D C 1.070 177.367 176.300 -0.006 0.000 0.977 216 D CA 1.088 55.083 54.000 -0.010 0.000 0.844 216 D CB 0.257 41.051 40.800 -0.011 0.000 1.002 216 D HN 0.312 nan 8.370 nan 0.000 0.461 217 S N -0.243 115.453 115.700 -0.006 0.000 2.718 217 S HA 0.270 4.738 4.470 -0.003 0.000 0.300 217 S C 0.994 175.594 174.600 0.001 0.000 1.117 217 S CA -0.805 57.393 58.200 -0.002 0.000 1.002 217 S CB 2.012 65.209 63.200 -0.004 0.000 1.092 217 S HN 0.041 nan 8.310 nan 0.000 0.542 218 L N 0.816 122.042 121.223 0.004 0.000 2.042 218 L HA -0.045 4.293 4.340 -0.003 0.000 0.210 218 L C 2.113 178.987 176.870 0.007 0.000 1.076 218 L CA 2.128 56.973 54.840 0.009 0.000 0.749 218 L CB -1.246 40.819 42.059 0.010 0.000 0.893 218 L HN 0.819 nan 8.230 nan 0.000 0.432 219 E N -0.158 120.043 120.200 0.002 0.000 2.072 219 E HA -0.138 4.210 4.350 -0.003 0.000 0.191 219 E C 2.086 178.682 176.600 -0.005 0.000 0.985 219 E CA 1.629 58.028 56.400 -0.002 0.000 0.801 219 E CB -0.374 29.323 29.700 -0.006 0.000 0.750 219 E HN 0.652 nan 8.360 nan 0.000 0.452 220 N N 0.024 118.719 118.700 -0.008 0.000 2.171 220 N HA -0.063 4.675 4.740 -0.003 0.000 0.184 220 N C 1.805 177.308 175.510 -0.012 0.000 1.021 220 N CA 0.461 53.502 53.050 -0.015 0.000 0.854 220 N CB 0.027 38.502 38.487 -0.019 0.000 0.994 220 N HN 0.012 nan 8.380 nan 0.000 0.426 221 R N 0.765 121.263 120.500 -0.004 0.000 2.083 221 R HA -0.075 4.264 4.340 -0.003 0.000 0.237 221 R C 2.235 178.547 176.300 0.019 0.000 1.137 221 R CA 1.320 57.423 56.100 0.004 0.000 0.951 221 R CB -0.255 30.051 30.300 0.011 0.000 0.851 221 R HN 0.279 nan 8.270 nan 0.000 0.434 222 M N 0.467 120.081 119.600 0.023 0.000 2.149 222 M HA -0.206 4.272 4.480 -0.003 0.000 0.261 222 M C 2.066 178.389 176.300 0.039 0.000 1.064 222 M CA 1.709 57.033 55.300 0.039 0.000 1.102 222 M CB -0.146 32.472 32.600 0.031 0.000 1.369 222 M HN 0.055 nan 8.290 nan 0.000 0.408 223 K N 0.055 120.463 120.400 0.013 0.000 2.063 223 K HA -0.152 4.166 4.320 -0.003 0.000 0.208 223 K C 1.497 178.097 176.600 -0.000 0.000 1.048 223 K CA 1.287 57.573 56.287 -0.002 0.000 0.928 223 K CB -0.308 32.175 32.500 -0.027 0.000 0.713 223 K HN 0.339 nan 8.250 nan 0.000 0.442 224 N N 0.915 119.614 118.700 -0.002 0.000 2.459 224 N HA -0.063 4.676 4.740 -0.003 0.000 0.181 224 N C -0.089 175.458 175.510 0.062 0.000 1.046 224 N CA 0.539 53.582 53.050 -0.011 0.000 0.904 224 N CB -0.065 38.407 38.487 -0.025 0.000 0.964 224 N HN 0.139 nan 8.380 nan 0.000 0.444 225 N N 2.486 121.246 118.700 0.100 0.000 2.555 225 N HA 0.060 4.799 4.740 -0.003 0.000 0.244 225 N C -0.042 175.641 175.510 0.289 0.000 1.114 225 N CA 0.090 53.236 53.050 0.160 0.000 0.963 225 N CB 0.629 39.206 38.487 0.149 0.000 1.276 225 N HN 0.271 nan 8.380 nan 0.000 0.510 226 R N -0.287 120.413 120.500 0.333 0.000 2.716 226 R HA 0.461 4.800 4.340 -0.003 0.000 0.271 226 R C -2.066 174.559 176.300 0.541 0.000 1.028 226 R CA -0.645 55.727 56.100 0.455 0.000 0.883 226 R CB 0.457 30.909 30.300 0.252 0.000 1.250 226 R HN -0.091 nan 8.270 nan 0.000 0.465 227 V N 1.321 121.600 119.914 0.607 0.000 2.604 227 V HA 0.491 4.610 4.120 -0.003 0.000 0.305 227 V C -0.234 176.131 176.094 0.451 0.000 1.043 227 V CA -0.667 61.977 62.300 0.573 0.000 0.888 227 V CB 1.845 34.058 31.823 0.650 0.000 0.995 227 V HN 0.729 nan 8.190 nan 0.000 0.429 228 E N 4.102 124.564 120.200 0.437 0.000 2.244 228 E HA 0.568 4.916 4.350 -0.003 0.000 0.266 228 E C -1.353 175.434 176.600 0.312 0.000 0.914 228 E CA -0.932 55.653 56.400 0.307 0.000 0.794 228 E CB 2.618 32.568 29.700 0.416 0.000 1.210 228 E HN 0.338 nan 8.360 nan 0.000 0.414 229 I N 2.349 123.008 120.570 0.149 0.000 2.336 229 I HA 0.316 4.485 4.170 -0.003 0.000 0.292 229 I C -0.645 175.445 176.117 -0.046 0.000 0.991 229 I CA -0.407 60.905 61.300 0.019 0.000 1.227 229 I CB 0.078 37.967 38.000 -0.184 0.000 1.366 229 I HN 0.440 nan 8.210 nan 0.000 0.466 230 F N 5.925 125.746 119.950 -0.216 0.000 2.469 230 F HA 0.511 5.036 4.527 -0.002 0.000 0.332 230 F C -0.111 175.529 175.800 -0.266 0.000 1.103 230 F CA -0.620 57.302 58.000 -0.130 0.000 0.979 230 F CB 1.442 40.456 39.000 0.023 0.000 1.137 230 F HN 0.151 nan 8.300 nan 0.000 0.463 231 F N 1.299 121.331 119.950 0.137 0.000 2.421 231 F HA 0.444 4.970 4.527 -0.003 0.000 0.337 231 F C 0.418 176.308 175.800 0.149 0.000 1.105 231 F CA -0.703 57.375 58.000 0.131 0.000 1.049 231 F CB 1.725 40.764 39.000 0.065 0.000 1.139 231 F HN 0.271 nan 8.300 nan 0.000 0.479 232 S N 2.233 118.121 115.700 0.314 0.000 2.474 232 S HA 0.649 5.117 4.470 -0.003 0.000 0.321 232 S C -0.638 174.078 174.600 0.193 0.000 1.080 232 S CA -0.205 58.128 58.200 0.221 0.000 1.106 232 S CB 0.875 64.177 63.200 0.171 0.000 0.984 232 S HN 0.784 nan 8.310 nan 0.000 0.464 233 T N 3.173 117.813 114.554 0.143 0.000 2.982 233 T HA 0.415 4.764 4.350 -0.003 0.000 0.321 233 T C -1.435 173.307 174.700 0.069 0.000 1.229 233 T CA -0.719 61.448 62.100 0.111 0.000 1.044 233 T CB 1.226 70.161 68.868 0.110 0.000 1.184 233 T HN 0.796 nan 8.240 nan 0.000 0.477 234 D N 2.533 122.965 120.400 0.053 0.000 2.398 234 D HA 0.505 5.144 4.640 -0.003 0.000 0.247 234 D C 1.522 177.838 176.300 0.027 0.000 1.227 234 D CA -0.019 54.002 54.000 0.035 0.000 0.980 234 D CB 0.518 41.335 40.800 0.028 0.000 1.106 234 D HN 0.555 nan 8.370 nan 0.000 0.493 235 A N 0.699 123.530 122.820 0.017 0.000 1.933 235 A HA -0.216 4.103 4.320 -0.003 0.000 0.218 235 A C 1.849 179.437 177.584 0.005 0.000 1.175 235 A CA 1.264 53.306 52.037 0.007 0.000 0.628 235 A CB -0.778 18.223 19.000 0.002 0.000 0.814 235 A HN 0.587 nan 8.150 nan 0.000 0.444 236 N N 0.833 119.540 118.700 0.011 0.000 2.084 236 N HA -0.129 4.609 4.740 -0.003 0.000 0.190 236 N C 1.027 176.546 175.510 0.016 0.000 1.030 236 N CA 1.675 54.733 53.050 0.012 0.000 0.849 236 N CB -0.499 37.997 38.487 0.015 0.000 1.012 236 N HN 0.424 nan 8.380 nan 0.000 0.423 237 D N 0.647 121.060 120.400 0.023 0.000 2.269 237 D HA -0.052 4.586 4.640 -0.003 0.000 0.208 237 D C 2.067 178.376 176.300 0.015 0.000 0.963 237 D CA 0.064 54.081 54.000 0.027 0.000 0.864 237 D CB -0.193 40.635 40.800 0.047 0.000 0.936 237 D HN 0.199 nan 8.370 nan 0.000 0.505 238 L N 0.605 121.834 121.223 0.010 0.000 2.046 238 L HA -0.204 4.135 4.340 -0.003 0.000 0.208 238 L C 2.157 179.027 176.870 -0.001 0.000 1.077 238 L CA 1.143 55.977 54.840 -0.010 0.000 0.747 238 L CB -0.117 41.934 42.059 -0.014 0.000 0.896 238 L HN -0.106 nan 8.230 nan 0.000 0.432 239 S N -0.138 115.567 115.700 0.008 0.000 2.359 239 S HA -0.238 4.230 4.470 -0.003 0.000 0.224 239 S C 1.860 176.493 174.600 0.056 0.000 1.035 239 S CA 1.769 59.990 58.200 0.035 0.000 1.018 239 S CB -0.237 62.974 63.200 0.019 0.000 0.876 239 S HN 0.434 nan 8.310 nan 0.000 0.448 240 K N 0.667 121.082 120.400 0.024 0.000 2.057 240 K HA 0.018 4.337 4.320 -0.003 0.000 0.207 240 K C 1.998 178.591 176.600 -0.012 0.000 1.049 240 K CA 1.197 57.491 56.287 0.010 0.000 0.931 240 K CB -0.335 32.172 32.500 0.010 0.000 0.714 240 K HN 0.331 nan 8.250 nan 0.000 0.440 241 I N 0.159 120.709 120.570 -0.034 0.000 2.179 241 I HA -0.283 3.885 4.170 -0.003 0.000 0.242 241 I C 2.545 178.598 176.117 -0.107 0.000 1.088 241 I CA 1.411 62.645 61.300 -0.110 0.000 1.357 241 I CB -0.390 37.464 38.000 -0.244 0.000 1.051 241 I HN 0.229 nan 8.210 nan 0.000 0.409 242 H N 0.396 119.384 119.070 -0.137 0.000 2.319 242 H HA -0.205 4.349 4.556 -0.003 0.000 0.299 242 H C 2.460 177.750 175.328 -0.064 0.000 1.092 242 H CA 2.183 58.166 56.048 -0.109 0.000 1.302 242 H CB -0.156 29.556 29.762 -0.083 0.000 1.373 242 H HN 0.192 nan 8.280 nan 0.000 0.497 243 S N -0.731 114.896 115.700 -0.122 0.000 2.356 243 S HA -0.109 4.360 4.470 -0.003 0.000 0.223 243 S C 2.300 176.812 174.600 -0.145 0.000 1.032 243 S CA 1.397 59.506 58.200 -0.151 0.000 1.005 243 S CB -0.448 62.734 63.200 -0.030 0.000 0.867 243 S HN 0.497 nan 8.310 nan 0.000 0.449 244 I N 1.298 121.809 120.570 -0.099 0.000 2.163 244 I HA -0.198 3.970 4.170 -0.003 0.000 0.243 244 I C 2.211 178.277 176.117 -0.086 0.000 1.085 244 I CA 1.241 62.492 61.300 -0.082 0.000 1.347 244 I CB -0.346 37.622 38.000 -0.053 0.000 1.044 244 I HN 0.327 nan 8.210 nan 0.000 0.408 245 L N -0.026 121.150 121.223 -0.079 0.000 2.093 245 L HA -0.223 4.115 4.340 -0.003 0.000 0.208 245 L C 2.230 179.127 176.870 0.043 0.000 1.085 245 L CA 1.326 56.191 54.840 0.043 0.000 0.755 245 L CB -0.689 41.386 42.059 0.026 0.000 0.904 245 L HN 0.267 nan 8.230 nan 0.000 0.435 246 D N 0.242 120.550 120.400 -0.152 0.000 2.117 246 D HA -0.184 4.455 4.640 -0.003 0.000 0.197 246 D C 1.984 178.241 176.300 -0.071 0.000 0.987 246 D CA 1.223 55.126 54.000 -0.161 0.000 0.829 246 D CB 0.053 40.627 40.800 -0.378 0.000 0.961 246 D HN 0.175 nan 8.370 nan 0.000 0.460 247 N N 0.096 118.739 118.700 -0.095 0.000 2.171 247 N HA -0.109 4.629 4.740 -0.003 0.000 0.184 247 N C 1.615 177.062 175.510 -0.106 0.000 1.021 247 N CA 0.657 53.659 53.050 -0.081 0.000 0.854 247 N CB -0.052 38.386 38.487 -0.081 0.000 0.994 247 N HN 0.272 nan 8.380 nan 0.000 0.426 248 E N 0.333 120.434 120.200 -0.165 0.000 2.118 248 E HA -0.102 4.246 4.350 -0.003 0.000 0.195 248 E C 1.022 177.326 176.600 -0.492 0.000 0.992 248 E CA 0.979 57.155 56.400 -0.373 0.000 0.804 248 E CB -0.180 29.183 29.700 -0.562 0.000 0.741 248 E HN 0.375 nan 8.360 nan 0.000 0.458 249 F N -0.152 119.778 119.950 -0.033 0.000 2.678 249 F HA 0.194 4.720 4.527 -0.003 0.000 0.305 249 F C -0.024 175.766 175.800 -0.017 0.000 1.090 249 F CA -0.229 57.764 58.000 -0.013 0.000 1.272 249 F CB 0.260 39.257 39.000 -0.005 0.000 1.060 249 F HN -0.221 nan 8.300 nan 0.000 0.576 250 N N 0.842 119.591 118.700 0.080 0.000 2.626 250 N HA 0.338 5.077 4.740 -0.003 0.000 0.249 250 N C -2.286 173.230 175.510 0.009 0.000 1.021 250 N CA -1.183 51.895 53.050 0.046 0.000 0.886 250 N CB 0.855 39.360 38.487 0.030 0.000 1.149 250 N HN -0.153 nan 8.380 nan 0.000 0.517 251 P HA 0.000 nan 4.420 nan 0.000 0.216 251 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 251 P CB 0.000 31.703 31.700 0.006 0.000 0.726