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 3cyq_1_P DATA FIRST_RESID 119 DATA SEQUENCE GIDPFTFENA TSDAINQDMM LYIERIAKII QKLPKRVHIN VRGFTDDTPL DATA SEQUENCE VKTRFKSHYE LAANRAYRVM KVLIQYGVNP NQLSFSSYGS TNPIAPNDSL DATA SEQUENCE ENRMKNNRVE IFFSTDANDL SKIHSILDNE FN 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 3.960 3.960 -0.001 0.000 0.244 119 G C 0.000 174.784 174.900 -0.193 0.000 0.946 119 G CA 0.000 45.034 45.100 -0.110 0.000 0.502 120 I N 1.934 122.352 120.570 -0.253 0.000 2.533 120 I HA 0.212 4.382 4.170 -0.001 0.000 0.284 120 I C -0.126 175.853 176.117 -0.229 0.000 1.109 120 I CA -0.296 60.770 61.300 -0.389 0.000 1.412 120 I CB 0.850 38.616 38.000 -0.390 0.000 1.396 120 I HN 0.226 nan 8.210 nan 0.000 0.543 121 D N 8.246 128.537 120.400 -0.183 0.000 2.283 121 D HA 0.358 4.997 4.640 -0.001 0.000 0.248 121 D C -2.113 174.098 176.300 -0.147 0.000 1.072 121 D CA -1.186 52.724 54.000 -0.150 0.000 0.929 121 D CB 0.427 41.109 40.800 -0.197 0.000 1.182 121 D HN 0.229 nan 8.370 nan 0.000 0.433 122 P HA 0.245 nan 4.420 nan 0.000 0.276 122 P C -0.571 176.634 177.300 -0.159 0.000 1.261 122 P CA -0.513 62.456 63.100 -0.217 0.000 0.800 122 P CB 0.354 32.012 31.700 -0.071 0.000 1.066 123 F N -0.513 119.534 119.950 0.161 0.000 2.413 123 F HA 0.275 4.801 4.527 -0.001 0.000 0.359 123 F C 1.069 176.877 175.800 0.014 0.000 1.122 123 F CA 0.035 58.079 58.000 0.074 0.000 1.160 123 F CB -0.400 38.615 39.000 0.025 0.000 1.146 123 F HN -0.035 nan 8.300 nan 0.000 0.514 124 T N 4.478 119.081 114.554 0.082 0.000 2.875 124 T HA 0.505 4.855 4.350 -0.001 0.000 0.284 124 T C -0.492 174.169 174.700 -0.064 0.000 0.995 124 T CA -0.342 61.811 62.100 0.088 0.000 1.060 124 T CB 0.488 69.387 68.868 0.051 0.000 0.967 124 T HN 0.155 nan 8.240 nan 0.000 0.476 125 F N 1.653 121.667 119.950 0.107 0.000 2.421 125 F HA 0.347 4.874 4.527 -0.001 0.000 0.337 125 F C 1.653 177.494 175.800 0.067 0.000 1.105 125 F CA -0.797 57.256 58.000 0.089 0.000 1.049 125 F CB 1.225 40.277 39.000 0.086 0.000 1.139 125 F HN 0.500 nan 8.300 nan 0.000 0.479 126 E N 1.453 121.762 120.200 0.183 0.000 2.028 126 E HA -0.134 4.215 4.350 -0.001 0.000 0.190 126 E C 0.241 176.915 176.600 0.122 0.000 0.984 126 E CA 0.962 57.431 56.400 0.115 0.000 0.800 126 E CB -0.367 29.378 29.700 0.075 0.000 0.758 126 E HN 0.695 nan 8.360 nan 0.000 0.448 127 N N -1.189 117.596 118.700 0.141 0.000 2.456 127 N HA 0.333 5.073 4.740 -0.001 0.000 0.296 127 N C 0.417 176.005 175.510 0.129 0.000 1.102 127 N CA 0.347 53.467 53.050 0.117 0.000 0.924 127 N CB 1.600 40.146 38.487 0.098 0.000 1.186 127 N HN -0.088 nan 8.380 nan 0.000 0.492 128 A N 1.067 123.948 122.820 0.103 0.000 2.024 128 A HA -0.141 4.179 4.320 -0.001 0.000 0.220 128 A C 1.663 179.298 177.584 0.085 0.000 1.164 128 A CA 1.935 54.028 52.037 0.094 0.000 0.643 128 A CB -1.179 17.872 19.000 0.086 0.000 0.806 128 A HN 0.902 nan 8.150 nan 0.000 0.451 129 T N -3.942 110.673 114.554 0.101 0.000 3.092 129 T HA 0.381 4.731 4.350 -0.001 0.000 0.258 129 T C 0.435 175.246 174.700 0.185 0.000 1.031 129 T CA 0.463 62.641 62.100 0.129 0.000 0.925 129 T CB -0.068 68.885 68.868 0.142 0.000 1.036 129 T HN 0.241 nan 8.240 nan 0.000 0.544 130 S N 1.707 117.486 115.700 0.133 0.000 2.532 130 S HA 0.476 4.945 4.470 -0.001 0.000 0.301 130 S C -0.324 174.320 174.600 0.073 0.000 1.083 130 S CA -0.613 57.690 58.200 0.172 0.000 1.025 130 S CB 1.389 64.700 63.200 0.186 0.000 1.056 130 S HN 0.431 nan 8.310 nan 0.000 0.494 131 D N 2.072 122.544 120.400 0.120 0.000 2.501 131 D HA 0.269 4.909 4.640 -0.001 0.000 0.226 131 D C 0.331 176.829 176.300 0.330 0.000 1.198 131 D CA -0.319 53.702 54.000 0.035 0.000 0.830 131 D CB -0.054 40.739 40.800 -0.011 0.000 1.014 131 D HN 0.489 nan 8.370 nan 0.000 0.496 132 A N 0.889 123.911 122.820 0.337 0.000 2.451 132 A HA 0.385 4.704 4.320 -0.001 0.000 0.266 132 A C 0.290 178.023 177.584 0.250 0.000 1.119 132 A CA -0.364 51.823 52.037 0.251 0.000 0.786 132 A CB -0.148 18.956 19.000 0.175 0.000 1.061 132 A HN 0.382 nan 8.150 nan 0.000 0.503 133 I N 4.100 124.754 120.570 0.140 0.000 2.322 133 I HA 0.027 4.196 4.170 -0.001 0.000 0.292 133 I C 0.893 177.003 176.117 -0.012 0.000 1.060 133 I CA -0.036 61.264 61.300 -0.000 0.000 1.309 133 I CB 0.250 38.242 38.000 -0.014 0.000 1.415 133 I HN 0.784 nan 8.210 nan 0.000 0.492 134 N N 3.629 122.303 118.700 -0.044 0.000 2.202 134 N HA -0.151 4.588 4.740 -0.001 0.000 0.218 134 N C 0.959 176.460 175.510 -0.015 0.000 1.328 134 N CA -0.016 53.022 53.050 -0.020 0.000 0.884 134 N CB 0.472 38.940 38.487 -0.031 0.000 1.106 134 N HN 0.554 nan 8.380 nan 0.000 0.439 135 Q N 0.767 120.566 119.800 -0.002 0.000 2.137 135 Q HA -0.094 4.245 4.340 -0.001 0.000 0.198 135 Q C 0.625 176.625 176.000 0.001 0.000 0.960 135 Q CA 1.689 57.494 55.803 0.003 0.000 0.847 135 Q CB -0.102 28.642 28.738 0.010 0.000 0.915 135 Q HN 0.527 nan 8.270 nan 0.000 0.448 136 D N -0.202 120.198 120.400 0.000 0.000 2.117 136 D HA -0.176 4.463 4.640 -0.001 0.000 0.197 136 D C 1.778 178.099 176.300 0.035 0.000 0.987 136 D CA 1.349 55.354 54.000 0.008 0.000 0.829 136 D CB -0.283 40.513 40.800 -0.008 0.000 0.961 136 D HN 0.368 nan 8.370 nan 0.000 0.460 137 M N -0.362 119.244 119.600 0.009 0.000 2.086 137 M HA -0.185 4.295 4.480 -0.001 0.000 0.261 137 M C 1.877 178.165 176.300 -0.021 0.000 1.067 137 M CA 1.274 56.585 55.300 0.020 0.000 1.116 137 M CB 0.032 32.567 32.600 -0.109 0.000 1.348 137 M HN -0.103 nan 8.290 nan 0.000 0.407 138 M N 0.374 119.937 119.600 -0.061 0.000 2.082 138 M HA -0.218 4.261 4.480 -0.001 0.000 0.258 138 M C 2.179 178.393 176.300 -0.143 0.000 1.069 138 M CA 1.862 57.103 55.300 -0.099 0.000 1.102 138 M CB -1.438 31.143 32.600 -0.031 0.000 1.336 138 M HN 0.407 nan 8.290 nan 0.000 0.404 139 L N -1.800 119.388 121.223 -0.060 0.000 2.191 139 L HA -0.231 4.109 4.340 -0.001 0.000 0.212 139 L C 2.467 179.340 176.870 0.005 0.000 1.103 139 L CA 0.965 55.769 54.840 -0.061 0.000 0.769 139 L CB -0.780 41.280 42.059 0.001 0.000 0.908 139 L HN 0.228 nan 8.230 nan 0.000 0.438 140 Y N 0.401 120.674 120.300 -0.045 0.000 2.347 140 Y HA -0.023 4.527 4.550 -0.001 0.000 0.294 140 Y C 2.250 178.223 175.900 0.120 0.000 1.117 140 Y CA 0.731 58.878 58.100 0.078 0.000 1.184 140 Y CB -0.039 38.514 38.460 0.156 0.000 1.047 140 Y HN -0.017 nan 8.280 nan 0.000 0.546 141 I N 0.372 120.841 120.570 -0.168 0.000 2.286 141 I HA -0.280 3.890 4.170 -0.001 0.000 0.248 141 I C 2.486 178.421 176.117 -0.304 0.000 1.115 141 I CA 1.896 62.968 61.300 -0.379 0.000 1.392 141 I CB -0.440 37.208 38.000 -0.587 0.000 1.065 141 I HN 0.283 nan 8.210 nan 0.000 0.418 142 E N 1.381 121.321 120.200 -0.434 0.000 2.110 142 E HA -0.248 4.101 4.350 -0.001 0.000 0.193 142 E C 2.366 178.816 176.600 -0.250 0.000 0.988 142 E CA 1.101 57.161 56.400 -0.566 0.000 0.804 142 E CB 0.062 29.191 29.700 -0.952 0.000 0.745 142 E HN 0.378 nan 8.360 nan 0.000 0.458 143 R N 0.147 120.551 120.500 -0.159 0.000 2.083 143 R HA -0.144 4.196 4.340 -0.001 0.000 0.237 143 R C 2.475 178.744 176.300 -0.052 0.000 1.137 143 R CA 1.638 57.688 56.100 -0.083 0.000 0.951 143 R CB -0.206 30.094 30.300 0.001 0.000 0.851 143 R HN 0.306 nan 8.270 nan 0.000 0.434 144 I N 0.323 120.864 120.570 -0.047 0.000 2.252 144 I HA -0.201 3.969 4.170 -0.001 0.000 0.245 144 I C 2.509 178.653 176.117 0.045 0.000 1.102 144 I CA 1.210 62.538 61.300 0.047 0.000 1.385 144 I CB -1.160 36.889 38.000 0.081 0.000 1.064 144 I HN 0.198 nan 8.210 nan 0.000 0.414 145 A N 0.939 123.755 122.820 -0.006 0.000 1.908 145 A HA -0.232 4.088 4.320 -0.001 0.000 0.218 145 A C 2.250 179.855 177.584 0.035 0.000 1.181 145 A CA 1.684 53.734 52.037 0.022 0.000 0.627 145 A CB -0.388 18.630 19.000 0.031 0.000 0.818 145 A HN 0.201 nan 8.150 nan 0.000 0.445 146 K N 0.059 120.464 120.400 0.009 0.000 2.026 146 K HA -0.010 4.310 4.320 -0.001 0.000 0.208 146 K C 1.648 178.258 176.600 0.018 0.000 1.048 146 K CA 1.431 57.724 56.287 0.009 0.000 0.929 146 K CB -0.710 31.778 32.500 -0.021 0.000 0.713 146 K HN 0.575 nan 8.250 nan 0.000 0.439 147 I N 0.339 120.923 120.570 0.023 0.000 2.208 147 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 147 I C 2.074 178.248 176.117 0.096 0.000 1.097 147 I CA 1.211 62.544 61.300 0.054 0.000 1.363 147 I CB -0.247 37.818 38.000 0.109 0.000 1.051 147 I HN 0.071 nan 8.210 nan 0.000 0.413 148 I N 0.135 120.773 120.570 0.115 0.000 2.179 148 I HA -0.336 3.834 4.170 -0.001 0.000 0.242 148 I C 2.508 178.680 176.117 0.092 0.000 1.088 148 I CA 1.489 62.869 61.300 0.133 0.000 1.357 148 I CB -0.410 37.656 38.000 0.110 0.000 1.051 148 I HN 0.289 nan 8.210 nan 0.000 0.409 149 Q N 0.643 120.481 119.800 0.063 0.000 2.308 149 Q HA -0.210 4.129 4.340 -0.001 0.000 0.209 149 Q C 1.661 177.687 176.000 0.043 0.000 0.985 149 Q CA 1.158 56.989 55.803 0.047 0.000 0.881 149 Q CB -0.049 28.711 28.738 0.037 0.000 0.917 149 Q HN 0.501 nan 8.270 nan 0.000 0.443 150 K N -0.019 120.408 120.400 0.045 0.000 2.444 150 K HA 0.114 4.433 4.320 -0.001 0.000 0.193 150 K C 0.264 176.891 176.600 0.044 0.000 1.024 150 K CA 0.109 56.417 56.287 0.035 0.000 1.077 150 K CB 0.309 32.821 32.500 0.021 0.000 0.833 150 K HN 0.189 nan 8.250 nan 0.000 0.517 151 L N 2.238 123.502 121.223 0.068 0.000 2.439 151 L HA 0.201 4.541 4.340 -0.001 0.000 0.261 151 L C -2.073 174.840 176.870 0.071 0.000 1.153 151 L CA -2.252 52.635 54.840 0.078 0.000 0.808 151 L CB -0.195 41.943 42.059 0.132 0.000 1.126 151 L HN -0.200 nan 8.230 nan 0.000 0.460 152 P HA -0.043 nan 4.420 nan 0.000 0.264 152 P C -0.260 177.095 177.300 0.092 0.000 1.183 152 P CA -0.128 63.013 63.100 0.068 0.000 0.763 152 P CB 0.387 32.125 31.700 0.063 0.000 0.807 153 K N 3.178 123.628 120.400 0.083 0.000 2.280 153 K HA -0.120 4.199 4.320 -0.001 0.000 0.202 153 K C 1.362 178.058 176.600 0.160 0.000 1.047 153 K CA 1.511 57.857 56.287 0.097 0.000 0.942 153 K CB -0.447 32.097 32.500 0.074 0.000 0.739 153 K HN 0.273 nan 8.250 nan 0.000 0.457 154 R N 0.695 121.283 120.500 0.148 0.000 2.276 154 R HA 0.129 4.468 4.340 -0.001 0.000 0.203 154 R C -0.237 176.193 176.300 0.217 0.000 1.017 154 R CA 0.091 56.288 56.100 0.161 0.000 1.010 154 R CB 0.037 30.387 30.300 0.083 0.000 0.900 154 R HN -0.032 nan 8.270 nan 0.000 0.469 155 V N 1.976 122.028 119.914 0.230 0.000 2.508 155 V HA 0.025 4.144 4.120 -0.001 0.000 0.281 155 V C 0.375 176.701 176.094 0.387 0.000 1.041 155 V CA 0.182 62.640 62.300 0.264 0.000 1.016 155 V CB 0.597 32.559 31.823 0.231 0.000 0.984 155 V HN 0.270 nan 8.190 nan 0.000 0.478 156 H N 4.557 123.704 119.070 0.128 0.000 2.651 156 H HA 0.597 5.153 4.556 -0.001 0.000 0.353 156 H C -0.924 174.467 175.328 0.105 0.000 1.178 156 H CA -1.129 54.983 56.048 0.106 0.000 1.224 156 H CB 2.413 32.226 29.762 0.086 0.000 1.702 156 H HN 0.347 nan 8.280 nan 0.000 0.550 157 I N 2.111 122.776 120.570 0.159 0.000 2.447 157 I HA 0.086 4.255 4.170 -0.001 0.000 0.287 157 I C -0.148 176.024 176.117 0.091 0.000 1.023 157 I CA -0.373 60.958 61.300 0.052 0.000 1.083 157 I CB 1.429 39.416 38.000 -0.021 0.000 1.245 157 I HN 0.561 nan 8.210 nan 0.000 0.434 158 N N 6.251 125.016 118.700 0.108 0.000 2.444 158 N HA 0.364 5.104 4.740 -0.001 0.000 0.262 158 N C -1.300 174.303 175.510 0.156 0.000 0.974 158 N CA -0.312 52.820 53.050 0.136 0.000 0.933 158 N CB 1.878 40.448 38.487 0.139 0.000 1.137 158 N HN 0.276 nan 8.380 nan 0.000 0.498 159 V N 5.071 125.092 119.914 0.179 0.000 2.385 159 V HA 0.338 4.458 4.120 -0.001 0.000 0.269 159 V C 0.176 176.404 176.094 0.225 0.000 1.043 159 V CA -0.537 61.895 62.300 0.219 0.000 0.906 159 V CB 0.401 32.361 31.823 0.228 0.000 0.995 159 V HN 0.617 nan 8.190 nan 0.000 0.467 160 R N 3.656 124.277 120.500 0.202 0.000 2.494 160 R HA 0.803 5.142 4.340 -0.001 0.000 0.305 160 R C 0.007 176.322 176.300 0.025 0.000 0.959 160 R CA -0.650 55.503 56.100 0.089 0.000 0.864 160 R CB 1.824 32.097 30.300 -0.046 0.000 1.159 160 R HN 0.688 nan 8.270 nan 0.000 0.446 161 G N 2.377 111.110 108.800 -0.113 0.000 2.400 161 G HA2 0.681 4.641 3.960 -0.001 0.000 0.333 161 G HA3 0.681 4.641 3.960 -0.001 0.000 0.333 161 G C -1.174 173.488 174.900 -0.397 0.000 1.143 161 G CA -0.563 44.480 45.100 -0.094 0.000 0.914 161 G HN 0.404 nan 8.290 nan 0.000 0.480 162 F N -0.504 119.490 119.950 0.074 0.000 2.650 162 F HA 0.762 5.288 4.527 -0.001 0.000 0.320 162 F C 0.605 176.389 175.800 -0.026 0.000 1.091 162 F CA -0.659 57.359 58.000 0.030 0.000 0.962 162 F CB 2.764 41.781 39.000 0.029 0.000 1.363 162 F HN 0.696 nan 8.300 nan 0.000 0.482 163 T N -2.884 111.758 114.554 0.148 0.000 2.804 163 T HA 0.553 4.903 4.350 -0.001 0.000 0.290 163 T C -1.056 173.641 174.700 -0.006 0.000 1.099 163 T CA -0.820 61.311 62.100 0.052 0.000 1.011 163 T CB 1.883 70.787 68.868 0.060 0.000 1.291 163 T HN 0.552 nan 8.240 nan 0.000 0.523 164 D N -0.107 120.277 120.400 -0.025 0.000 2.453 164 D HA 0.267 4.907 4.640 -0.001 0.000 0.282 164 D C 0.300 176.461 176.300 -0.232 0.000 1.222 164 D CA -0.235 53.721 54.000 -0.074 0.000 1.079 164 D CB -0.076 40.714 40.800 -0.016 0.000 1.128 164 D HN 0.688 nan 8.370 nan 0.000 0.568 165 D N -2.310 117.980 120.400 -0.183 0.000 2.462 165 D HA 0.047 4.686 4.640 -0.001 0.000 0.221 165 D C 0.080 176.360 176.300 -0.034 0.000 1.173 165 D CA -0.340 53.507 54.000 -0.255 0.000 0.831 165 D CB -0.849 39.855 40.800 -0.160 0.000 1.001 165 D HN 0.386 nan 8.370 nan 0.000 0.499 166 T N -0.293 114.297 114.554 0.060 0.000 2.916 166 T HA 0.266 4.615 4.350 -0.001 0.000 0.303 166 T C -2.047 172.765 174.700 0.187 0.000 1.025 166 T CA -1.225 60.940 62.100 0.108 0.000 1.142 166 T CB 0.877 69.798 68.868 0.089 0.000 0.947 166 T HN -0.059 nan 8.240 nan 0.000 0.544 167 P HA 0.155 nan 4.420 nan 0.000 0.266 167 P C -0.573 176.773 177.300 0.077 0.000 1.195 167 P CA -0.284 62.885 63.100 0.116 0.000 0.768 167 P CB 0.470 32.213 31.700 0.071 0.000 0.838 168 L N 3.369 124.602 121.223 0.016 0.000 2.259 168 L HA 0.397 4.736 4.340 -0.001 0.000 0.288 168 L C 0.244 177.120 176.870 0.009 0.000 1.051 168 L CA -0.473 54.358 54.840 -0.014 0.000 0.824 168 L CB 0.879 42.876 42.059 -0.104 0.000 1.206 168 L HN 0.162 nan 8.230 nan 0.000 0.429 169 V N 0.985 120.912 119.914 0.021 0.000 3.182 169 V HA 0.557 4.676 4.120 -0.001 0.000 0.308 169 V C 0.413 176.514 176.094 0.012 0.000 1.240 169 V CA -0.909 61.399 62.300 0.014 0.000 1.063 169 V CB 1.489 33.322 31.823 0.017 0.000 1.076 169 V HN 0.626 nan 8.190 nan 0.000 0.446 170 K N -0.942 119.459 120.400 0.002 0.000 3.177 170 K HA -0.120 4.199 4.320 -0.001 0.000 0.266 170 K C 0.001 176.596 176.600 -0.008 0.000 0.937 170 K CA 1.719 58.004 56.287 -0.003 0.000 0.702 170 K CB -2.093 30.411 32.500 0.007 0.000 1.365 170 K HN 1.730 nan 8.250 nan 0.000 0.466 171 T N -2.569 111.968 114.554 -0.027 0.000 2.957 171 T HA 0.548 4.897 4.350 -0.001 0.000 0.336 171 T C 0.608 175.221 174.700 -0.144 0.000 1.462 171 T CA 0.157 62.225 62.100 -0.054 0.000 1.073 171 T CB 1.539 70.429 68.868 0.037 0.000 1.319 171 T HN 0.528 nan 8.240 nan 0.000 0.485 172 R N 1.760 122.058 120.500 -0.337 0.000 2.235 172 R HA 0.168 4.508 4.340 -0.001 0.000 0.213 172 R C -0.226 175.805 176.300 -0.449 0.000 1.059 172 R CA 0.704 56.539 56.100 -0.442 0.000 0.997 172 R CB -0.130 29.820 30.300 -0.582 0.000 0.884 172 R HN 0.558 nan 8.270 nan 0.000 0.462 173 F N 0.662 120.585 119.950 -0.046 0.000 2.410 173 F HA 0.209 4.736 4.527 -0.001 0.000 0.348 173 F C 1.325 177.083 175.800 -0.070 0.000 1.106 173 F CA -0.436 57.528 58.000 -0.060 0.000 1.163 173 F CB 1.250 40.200 39.000 -0.084 0.000 1.129 173 F HN -0.258 nan 8.300 nan 0.000 0.516 174 K N 0.967 121.442 120.400 0.124 0.000 2.432 174 K HA 0.031 4.350 4.320 -0.001 0.000 0.196 174 K C 0.039 176.666 176.600 0.046 0.000 1.038 174 K CA 0.503 56.826 56.287 0.059 0.000 0.986 174 K CB 0.161 32.690 32.500 0.048 0.000 0.782 174 K HN 0.772 nan 8.250 nan 0.000 0.485 175 S N -2.389 113.338 115.700 0.045 0.000 2.615 175 S HA 0.210 4.680 4.470 -0.001 0.000 0.268 175 S C 0.267 174.795 174.600 -0.120 0.000 1.146 175 S CA -1.002 57.194 58.200 -0.006 0.000 0.818 175 S CB 0.720 63.989 63.200 0.115 0.000 1.111 175 S HN 0.053 nan 8.310 nan 0.000 0.465 176 H N -0.201 118.845 119.070 -0.041 0.000 2.462 176 H HA 0.031 4.586 4.556 -0.001 0.000 0.292 176 H C 1.119 176.324 175.328 -0.205 0.000 1.049 176 H CA 1.788 57.740 56.048 -0.160 0.000 1.334 176 H CB -0.164 29.475 29.762 -0.205 0.000 1.404 176 H HN 0.659 nan 8.280 nan 0.000 0.544 177 Y N 1.590 121.908 120.300 0.031 0.000 2.224 177 Y HA -0.151 4.399 4.550 -0.001 0.000 0.289 177 Y C 2.564 178.427 175.900 -0.061 0.000 1.146 177 Y CA 0.999 59.081 58.100 -0.029 0.000 1.182 177 Y CB -0.107 38.331 38.460 -0.036 0.000 0.983 177 Y HN 0.224 nan 8.280 nan 0.000 0.524 178 E N -0.491 119.764 120.200 0.091 0.000 2.077 178 E HA -0.210 4.140 4.350 -0.001 0.000 0.193 178 E C 2.049 178.538 176.600 -0.185 0.000 0.989 178 E CA 1.198 57.620 56.400 0.038 0.000 0.800 178 E CB -0.330 29.457 29.700 0.145 0.000 0.746 178 E HN 0.285 nan 8.360 nan 0.000 0.452 179 L N 0.948 121.882 121.223 -0.482 0.000 2.027 179 L HA -0.058 4.282 4.340 -0.001 0.000 0.206 179 L C 2.175 178.749 176.870 -0.492 0.000 1.074 179 L CA 2.055 56.311 54.840 -0.974 0.000 0.745 179 L CB -0.737 40.773 42.059 -0.915 0.000 0.898 179 L HN 0.001 nan 8.230 nan 0.000 0.433 180 A N -0.442 122.218 122.820 -0.266 0.000 1.930 180 A HA -0.023 4.297 4.320 -0.001 0.000 0.217 180 A C 2.442 179.987 177.584 -0.066 0.000 1.175 180 A CA 1.702 53.644 52.037 -0.159 0.000 0.627 180 A CB -1.115 17.819 19.000 -0.110 0.000 0.815 180 A HN 0.584 nan 8.150 nan 0.000 0.443 181 A N 0.459 123.282 122.820 0.005 0.000 1.877 181 A HA -0.212 4.108 4.320 -0.001 0.000 0.216 181 A C 1.948 179.599 177.584 0.112 0.000 1.186 181 A CA 1.592 53.724 52.037 0.159 0.000 0.620 181 A CB -0.839 18.274 19.000 0.188 0.000 0.822 181 A HN 0.675 nan 8.150 nan 0.000 0.443 182 N N -0.638 118.071 118.700 0.015 0.000 2.149 182 N HA -0.177 4.563 4.740 -0.001 0.000 0.188 182 N C 1.968 177.484 175.510 0.010 0.000 1.019 182 N CA 1.353 54.428 53.050 0.043 0.000 0.857 182 N CB -0.193 38.348 38.487 0.091 0.000 0.997 182 N HN 0.486 nan 8.380 nan 0.000 0.426 183 R N 0.785 121.212 120.500 -0.123 0.000 2.090 183 R HA 0.025 4.364 4.340 -0.001 0.000 0.228 183 R C 2.343 178.681 176.300 0.063 0.000 1.110 183 R CA 1.091 57.099 56.100 -0.153 0.000 0.973 183 R CB -0.183 29.776 30.300 -0.568 0.000 0.869 183 R HN 0.171 nan 8.270 nan 0.000 0.440 184 A N 0.423 123.294 122.820 0.086 0.000 1.930 184 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 184 A C 1.970 179.571 177.584 0.028 0.000 1.175 184 A CA 1.017 53.153 52.037 0.165 0.000 0.627 184 A CB -0.605 18.566 19.000 0.284 0.000 0.815 184 A HN 0.459 nan 8.150 nan 0.000 0.443 185 Y N 0.582 120.677 120.300 -0.342 0.000 2.200 185 Y HA -0.148 4.402 4.550 -0.001 0.000 0.290 185 Y C 2.407 178.134 175.900 -0.289 0.000 1.137 185 Y CA 1.721 59.410 58.100 -0.685 0.000 1.163 185 Y CB -0.139 37.731 38.460 -0.984 0.000 0.988 185 Y HN 0.152 nan 8.280 nan 0.000 0.518 186 R N -0.115 120.189 120.500 -0.328 0.000 2.081 186 R HA -0.126 4.214 4.340 -0.001 0.000 0.235 186 R C 2.290 178.455 176.300 -0.226 0.000 1.131 186 R CA 1.549 57.476 56.100 -0.288 0.000 0.960 186 R CB -1.182 29.108 30.300 -0.017 0.000 0.856 186 R HN 0.362 nan 8.270 nan 0.000 0.436 187 V N 1.652 121.501 119.914 -0.108 0.000 2.307 187 V HA -0.232 3.888 4.120 -0.001 0.000 0.245 187 V C 2.574 178.578 176.094 -0.150 0.000 1.045 187 V CA 1.668 63.890 62.300 -0.130 0.000 1.024 187 V CB -0.503 31.297 31.823 -0.038 0.000 0.651 187 V HN 0.282 nan 8.190 nan 0.000 0.449 188 M N -0.314 119.208 119.600 -0.129 0.000 2.080 188 M HA -0.271 4.209 4.480 -0.001 0.000 0.260 188 M C 2.369 178.566 176.300 -0.173 0.000 1.068 188 M CA 2.065 57.303 55.300 -0.103 0.000 1.109 188 M CB -0.302 32.272 32.600 -0.043 0.000 1.342 188 M HN 0.226 nan 8.290 nan 0.000 0.405 189 K N -0.467 119.724 120.400 -0.348 0.000 2.044 189 K HA -0.191 4.128 4.320 -0.001 0.000 0.210 189 K C 1.594 178.094 176.600 -0.166 0.000 1.049 189 K CA 1.967 58.060 56.287 -0.324 0.000 0.927 189 K CB -0.157 32.015 32.500 -0.547 0.000 0.713 189 K HN 0.284 nan 8.250 nan 0.000 0.443 190 V N 1.427 121.260 119.914 -0.135 0.000 2.427 190 V HA -0.221 3.899 4.120 -0.001 0.000 0.248 190 V C 2.199 178.334 176.094 0.068 0.000 1.051 190 V CA 1.408 63.697 62.300 -0.019 0.000 1.048 190 V CB -0.315 31.477 31.823 -0.051 0.000 0.666 190 V HN 0.312 nan 8.190 nan 0.000 0.456 191 L N -0.718 120.495 121.223 -0.016 0.000 2.131 191 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 191 L C 2.272 179.169 176.870 0.045 0.000 1.092 191 L CA 1.603 56.456 54.840 0.022 0.000 0.759 191 L CB -0.416 41.639 42.059 -0.007 0.000 0.903 191 L HN 0.286 nan 8.230 nan 0.000 0.435 192 I N -1.067 119.503 120.570 -0.001 0.000 2.406 192 I HA -0.228 3.941 4.170 -0.001 0.000 0.249 192 I C 2.505 178.604 176.117 -0.031 0.000 1.122 192 I CA 0.900 62.191 61.300 -0.014 0.000 1.431 192 I CB -0.150 37.831 38.000 -0.033 0.000 1.087 192 I HN 0.284 nan 8.210 nan 0.000 0.424 193 Q N -0.133 119.631 119.800 -0.059 0.000 2.170 193 Q HA -0.202 4.137 4.340 -0.001 0.000 0.203 193 Q C 1.378 177.211 176.000 -0.279 0.000 0.976 193 Q CA 1.622 57.325 55.803 -0.167 0.000 0.858 193 Q CB -0.042 28.572 28.738 -0.205 0.000 0.907 193 Q HN 0.555 nan 8.270 nan 0.000 0.433 194 Y N -1.400 118.871 120.300 -0.049 0.000 2.461 194 Y HA 0.169 4.719 4.550 -0.001 0.000 0.277 194 Y C 1.303 177.186 175.900 -0.028 0.000 1.182 194 Y CA 0.455 58.532 58.100 -0.039 0.000 1.276 194 Y CB 1.074 39.507 38.460 -0.046 0.000 1.087 194 Y HN 0.223 nan 8.280 nan 0.000 0.519 195 G N -0.869 107.969 108.800 0.062 0.000 2.229 195 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.189 195 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.189 195 G C -0.225 174.693 174.900 0.030 0.000 1.000 195 G CA -0.209 44.913 45.100 0.036 0.000 0.663 195 G HN -0.002 nan 8.290 nan 0.000 0.493 196 V N 2.164 122.098 119.914 0.035 0.000 2.529 196 V HA 0.285 4.405 4.120 -0.001 0.000 0.292 196 V C 0.979 177.074 176.094 0.002 0.000 1.028 196 V CA -0.224 62.088 62.300 0.020 0.000 1.074 196 V CB 1.186 33.023 31.823 0.023 0.000 0.958 196 V HN 0.488 nan 8.190 nan 0.000 0.481 197 N N 7.493 126.188 118.700 -0.007 0.000 2.440 197 N HA 0.067 4.807 4.740 -0.001 0.000 0.265 197 N C -1.516 173.977 175.510 -0.028 0.000 1.239 197 N CA -1.477 51.563 53.050 -0.017 0.000 0.909 197 N CB 1.254 39.728 38.487 -0.022 0.000 1.066 197 N HN 0.275 nan 8.380 nan 0.000 0.474 198 P HA -0.141 nan 4.420 nan 0.000 0.218 198 P C 0.935 178.226 177.300 -0.015 0.000 1.146 198 P CA 1.022 64.123 63.100 0.000 0.000 0.813 198 P CB 0.161 31.872 31.700 0.019 0.000 0.778 199 N N -0.086 118.594 118.700 -0.033 0.000 2.149 199 N HA -0.203 4.537 4.740 -0.001 0.000 0.188 199 N C 1.599 176.980 175.510 -0.216 0.000 1.019 199 N CA 1.378 54.400 53.050 -0.047 0.000 0.857 199 N CB -0.593 37.885 38.487 -0.015 0.000 0.997 199 N HN 0.161 nan 8.380 nan 0.000 0.426 200 Q N -0.907 118.692 119.800 -0.336 0.000 2.515 200 Q HA 0.114 4.453 4.340 -0.001 0.000 0.212 200 Q C -0.303 175.548 176.000 -0.249 0.000 0.970 200 Q CA 0.277 55.721 55.803 -0.597 0.000 0.941 200 Q CB 0.240 28.779 28.738 -0.331 0.000 0.998 200 Q HN 0.411 nan 8.270 nan 0.000 0.518 201 L N -0.397 120.779 121.223 -0.077 0.000 2.319 201 L HA 0.499 4.838 4.340 -0.001 0.000 0.267 201 L C -0.273 176.659 176.870 0.105 0.000 1.011 201 L CA -0.704 54.157 54.840 0.035 0.000 0.818 201 L CB 2.117 44.204 42.059 0.046 0.000 1.316 201 L HN -0.083 nan 8.230 nan 0.000 0.432 202 S N 0.511 116.298 115.700 0.145 0.000 2.565 202 S HA 0.725 5.195 4.470 -0.001 0.000 0.269 202 S C -1.207 173.531 174.600 0.230 0.000 1.153 202 S CA -0.839 57.459 58.200 0.163 0.000 0.835 202 S CB 1.791 65.041 63.200 0.083 0.000 1.122 202 S HN 0.472 nan 8.310 nan 0.000 0.462 203 F N -0.416 119.577 119.950 0.071 0.000 2.551 203 F HA 0.936 5.462 4.527 -0.001 0.000 0.316 203 F C -0.796 175.023 175.800 0.031 0.000 1.089 203 F CA -0.686 57.357 58.000 0.071 0.000 0.915 203 F CB 1.771 40.837 39.000 0.110 0.000 1.186 203 F HN 0.615 nan 8.300 nan 0.000 0.456 204 S N 1.502 117.196 115.700 -0.011 0.000 2.548 204 S HA 0.628 5.097 4.470 -0.001 0.000 0.286 204 S C -1.128 173.435 174.600 -0.062 0.000 1.098 204 S CA -0.908 57.203 58.200 -0.148 0.000 0.930 204 S CB 1.742 64.870 63.200 -0.121 0.000 1.070 204 S HN 0.829 nan 8.310 nan 0.000 0.480 205 S N 0.701 116.294 115.700 -0.179 0.000 2.437 205 S HA 0.524 4.993 4.470 -0.001 0.000 0.305 205 S C -0.821 173.609 174.600 -0.284 0.000 1.109 205 S CA -0.454 57.683 58.200 -0.104 0.000 1.099 205 S CB 0.223 63.460 63.200 0.061 0.000 1.004 205 S HN 0.691 nan 8.310 nan 0.000 0.475 206 Y N 3.607 123.770 120.300 -0.228 0.000 2.481 206 Y HA 0.314 4.864 4.550 -0.001 0.000 0.247 206 Y C 1.762 177.532 175.900 -0.216 0.000 1.151 206 Y CA 0.325 58.334 58.100 -0.153 0.000 1.238 206 Y CB 0.250 38.460 38.460 -0.417 0.000 1.179 206 Y HN 1.038 nan 8.280 nan 0.000 0.524 207 G N 1.012 109.636 108.800 -0.293 0.000 2.574 207 G HA2 -0.399 3.560 3.960 -0.001 0.000 0.286 207 G HA3 -0.399 3.560 3.960 -0.001 0.000 0.286 207 G C 1.161 175.909 174.900 -0.253 0.000 1.212 207 G CA 0.644 45.380 45.100 -0.606 0.000 0.979 207 G HN 0.560 nan 8.290 nan 0.000 0.557 208 S N 0.064 115.569 115.700 -0.325 0.000 2.593 208 S HA 0.372 4.842 4.470 -0.001 0.000 0.217 208 S C 1.232 175.776 174.600 -0.093 0.000 0.966 208 S CA 1.274 59.333 58.200 -0.235 0.000 0.914 208 S CB -0.464 62.460 63.200 -0.459 0.000 0.776 208 S HN 1.972 nan 8.310 nan 0.000 0.523 209 T N 0.721 115.257 114.554 -0.031 0.000 2.813 209 T HA 0.271 4.621 4.350 -0.001 0.000 0.297 209 T C 0.299 175.105 174.700 0.176 0.000 1.036 209 T CA -0.423 61.724 62.100 0.079 0.000 1.044 209 T CB -0.114 68.840 68.868 0.144 0.000 0.993 209 T HN 0.409 nan 8.240 nan 0.000 0.535 210 N N 0.469 119.241 118.700 0.120 0.000 2.738 210 N HA -0.100 4.639 4.740 -0.001 0.000 0.249 210 N C -2.372 173.094 175.510 -0.075 0.000 1.047 210 N CA 0.359 53.443 53.050 0.057 0.000 0.707 210 N CB -1.350 37.214 38.487 0.128 0.000 0.937 210 N HN 0.662 nan 8.380 nan 0.000 0.545 211 P HA 0.077 nan 4.420 nan 0.000 0.267 211 P C 1.275 178.494 177.300 -0.136 0.000 1.200 211 P CA -0.163 62.876 63.100 -0.103 0.000 0.772 211 P CB 0.822 32.486 31.700 -0.061 0.000 0.855 212 I N 0.612 121.085 120.570 -0.161 0.000 2.333 212 I HA -0.080 4.090 4.170 -0.001 0.000 0.246 212 I C 1.372 177.438 176.117 -0.084 0.000 1.106 212 I CA 1.153 62.372 61.300 -0.134 0.000 1.411 212 I CB -0.163 37.756 38.000 -0.135 0.000 1.082 212 I HN 0.404 nan 8.210 nan 0.000 0.420 213 A N 0.467 123.246 122.820 -0.069 0.000 2.350 213 A HA 0.663 4.982 4.320 -0.001 0.000 0.318 213 A C -2.474 175.086 177.584 -0.040 0.000 1.132 213 A CA -1.511 50.498 52.037 -0.048 0.000 0.811 213 A CB 0.466 19.443 19.000 -0.039 0.000 1.313 213 A HN -0.131 nan 8.150 nan 0.000 0.454 214 P HA 0.149 nan 4.420 nan 0.000 0.272 214 P C -0.725 176.561 177.300 -0.023 0.000 1.223 214 P CA -0.107 62.978 63.100 -0.026 0.000 0.784 214 P CB 0.321 32.009 31.700 -0.020 0.000 0.923 215 N N 0.835 119.521 118.700 -0.023 0.000 3.052 215 N HA 0.005 4.744 4.740 -0.001 0.000 0.302 215 N C 0.506 176.009 175.510 -0.012 0.000 1.332 215 N CA -0.159 52.879 53.050 -0.020 0.000 1.129 215 N CB -0.144 38.325 38.487 -0.030 0.000 1.436 215 N HN 0.457 nan 8.380 nan 0.000 0.536 216 D N -1.441 118.953 120.400 -0.009 0.000 2.423 216 D HA -0.018 4.621 4.640 -0.001 0.000 0.212 216 D C 0.300 176.599 176.300 -0.002 0.000 1.060 216 D CA 0.166 54.163 54.000 -0.005 0.000 0.872 216 D CB 0.154 40.950 40.800 -0.007 0.000 1.012 216 D HN 0.165 nan 8.370 nan 0.000 0.503 217 S N -0.680 115.019 115.700 -0.002 0.000 2.569 217 S HA 0.401 4.870 4.470 -0.001 0.000 0.280 217 S C 0.573 175.175 174.600 0.004 0.000 1.111 217 S CA -0.746 57.455 58.200 0.001 0.000 0.887 217 S CB 1.746 64.945 63.200 -0.002 0.000 1.095 217 S HN -0.112 nan 8.310 nan 0.000 0.476 218 L N 1.860 123.088 121.223 0.008 0.000 2.083 218 L HA 0.046 4.385 4.340 -0.001 0.000 0.209 218 L C 2.745 179.623 176.870 0.013 0.000 1.083 218 L CA 2.151 56.999 54.840 0.014 0.000 0.752 218 L CB -1.194 40.875 42.059 0.017 0.000 0.899 218 L HN 1.032 nan 8.230 nan 0.000 0.433 219 E N -0.601 119.603 120.200 0.007 0.000 2.058 219 E HA -0.253 4.097 4.350 -0.001 0.000 0.194 219 E C 1.889 178.489 176.600 -0.000 0.000 0.997 219 E CA 1.408 57.809 56.400 0.003 0.000 0.801 219 E CB 0.094 29.792 29.700 -0.003 0.000 0.746 219 E HN 0.483 nan 8.360 nan 0.000 0.450 220 N N 0.515 119.213 118.700 -0.004 0.000 2.080 220 N HA -0.110 4.629 4.740 -0.001 0.000 0.189 220 N C 1.834 177.340 175.510 -0.007 0.000 1.036 220 N CA 0.950 53.994 53.050 -0.010 0.000 0.846 220 N CB -0.388 38.091 38.487 -0.013 0.000 1.015 220 N HN 0.135 nan 8.380 nan 0.000 0.423 221 R N -0.086 120.414 120.500 -0.000 0.000 2.140 221 R HA -0.136 4.204 4.340 -0.001 0.000 0.250 221 R C 1.905 178.217 176.300 0.021 0.000 1.150 221 R CA 1.600 57.704 56.100 0.006 0.000 0.966 221 R CB -0.214 30.095 30.300 0.015 0.000 0.869 221 R HN 0.149 nan 8.270 nan 0.000 0.445 222 M N 0.523 120.140 119.600 0.027 0.000 2.288 222 M HA -0.055 4.425 4.480 -0.001 0.000 0.266 222 M C 1.499 177.826 176.300 0.045 0.000 1.072 222 M CA 1.599 56.928 55.300 0.048 0.000 1.132 222 M CB 0.138 32.766 32.600 0.046 0.000 1.386 222 M HN -0.082 nan 8.290 nan 0.000 0.432 223 K N -0.261 120.148 120.400 0.015 0.000 2.113 223 K HA -0.149 4.170 4.320 -0.001 0.000 0.208 223 K C 1.466 178.064 176.600 -0.003 0.000 1.047 223 K CA 1.424 57.710 56.287 -0.002 0.000 0.928 223 K CB -0.366 32.117 32.500 -0.027 0.000 0.716 223 K HN 0.354 nan 8.250 nan 0.000 0.446 224 N N 0.977 119.676 118.700 -0.001 0.000 2.409 224 N HA -0.069 4.671 4.740 -0.001 0.000 0.179 224 N C -0.171 175.381 175.510 0.069 0.000 1.032 224 N CA 0.627 53.673 53.050 -0.006 0.000 0.898 224 N CB -0.178 38.297 38.487 -0.020 0.000 0.971 224 N HN 0.223 nan 8.380 nan 0.000 0.441 225 N N 1.963 120.726 118.700 0.104 0.000 2.605 225 N HA 0.059 4.799 4.740 -0.001 0.000 0.258 225 N C -0.091 175.604 175.510 0.308 0.000 1.156 225 N CA -0.187 52.963 53.050 0.167 0.000 1.008 225 N CB 0.349 38.930 38.487 0.157 0.000 1.354 225 N HN 0.183 nan 8.380 nan 0.000 0.509 226 R N 0.039 120.749 120.500 0.350 0.000 2.728 226 R HA 0.464 4.804 4.340 -0.001 0.000 0.274 226 R C -2.239 174.388 176.300 0.546 0.000 1.030 226 R CA -0.645 55.732 56.100 0.463 0.000 0.876 226 R CB 0.425 30.874 30.300 0.249 0.000 1.259 226 R HN -0.007 nan 8.270 nan 0.000 0.468 227 V N 1.152 121.412 119.914 0.577 0.000 2.555 227 V HA 0.494 4.614 4.120 -0.001 0.000 0.302 227 V C -0.265 176.065 176.094 0.394 0.000 1.038 227 V CA -0.651 61.981 62.300 0.553 0.000 0.887 227 V CB 1.863 34.069 31.823 0.639 0.000 0.991 227 V HN 0.724 nan 8.190 nan 0.000 0.434 228 E N 3.824 124.271 120.200 0.411 0.000 2.227 228 E HA 0.537 4.887 4.350 -0.001 0.000 0.268 228 E C -1.313 175.465 176.600 0.297 0.000 0.907 228 E CA -0.899 55.676 56.400 0.292 0.000 0.786 228 E CB 2.458 32.410 29.700 0.419 0.000 1.191 228 E HN 0.343 nan 8.360 nan 0.000 0.411 229 I N 2.830 123.475 120.570 0.125 0.000 2.304 229 I HA 0.261 4.430 4.170 -0.001 0.000 0.291 229 I C -0.608 175.488 176.117 -0.036 0.000 1.018 229 I CA -0.364 60.936 61.300 0.000 0.000 1.260 229 I CB -0.216 37.651 38.000 -0.223 0.000 1.390 229 I HN 0.419 nan 8.210 nan 0.000 0.475 230 F N 6.250 126.093 119.950 -0.178 0.000 2.421 230 F HA 0.470 4.997 4.527 -0.001 0.000 0.337 230 F C 0.061 175.741 175.800 -0.200 0.000 1.105 230 F CA -0.572 57.367 58.000 -0.101 0.000 1.049 230 F CB 1.107 40.124 39.000 0.029 0.000 1.139 230 F HN 0.162 nan 8.300 nan 0.000 0.479 231 F N 1.292 121.311 119.950 0.116 0.000 2.408 231 F HA 0.385 4.912 4.527 -0.001 0.000 0.344 231 F C 0.432 176.312 175.800 0.132 0.000 1.112 231 F CA -0.624 57.441 58.000 0.108 0.000 1.096 231 F CB 1.665 40.690 39.000 0.040 0.000 1.129 231 F HN 0.270 nan 8.300 nan 0.000 0.486 232 S N 2.656 118.533 115.700 0.296 0.000 2.498 232 S HA 0.582 5.052 4.470 -0.001 0.000 0.324 232 S C -0.572 174.133 174.600 0.176 0.000 1.071 232 S CA -0.235 58.087 58.200 0.204 0.000 1.113 232 S CB 0.658 63.952 63.200 0.156 0.000 0.976 232 S HN 0.771 nan 8.310 nan 0.000 0.462 233 T N 3.113 117.748 114.554 0.134 0.000 2.923 233 T HA 0.460 4.809 4.350 -0.001 0.000 0.311 233 T C -1.087 173.649 174.700 0.060 0.000 1.183 233 T CA -0.729 61.431 62.100 0.100 0.000 1.020 233 T CB 1.300 70.225 68.868 0.095 0.000 1.165 233 T HN 0.773 nan 8.240 nan 0.000 0.482 234 D N 2.422 122.849 120.400 0.044 0.000 2.414 234 D HA 0.498 5.137 4.640 -0.001 0.000 0.251 234 D C 1.513 177.825 176.300 0.021 0.000 1.252 234 D CA 0.026 54.042 54.000 0.028 0.000 0.999 234 D CB 0.360 41.173 40.800 0.023 0.000 1.093 234 D HN 0.553 nan 8.370 nan 0.000 0.515 235 A N 0.255 123.083 122.820 0.013 0.000 1.930 235 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 235 A C 1.810 179.396 177.584 0.003 0.000 1.175 235 A CA 1.122 53.161 52.037 0.005 0.000 0.627 235 A CB -0.671 18.331 19.000 0.002 0.000 0.815 235 A HN 0.586 nan 8.150 nan 0.000 0.443 236 N N 0.286 118.991 118.700 0.009 0.000 2.333 236 N HA -0.068 4.672 4.740 -0.001 0.000 0.178 236 N C 0.624 176.141 175.510 0.012 0.000 1.018 236 N CA 1.207 54.263 53.050 0.009 0.000 0.882 236 N CB -0.292 38.201 38.487 0.011 0.000 0.984 236 N HN 0.382 nan 8.380 nan 0.000 0.434 237 D N 0.709 121.119 120.400 0.017 0.000 2.277 237 D HA -0.014 4.625 4.640 -0.001 0.000 0.208 237 D C 2.004 178.307 176.300 0.005 0.000 0.962 237 D CA 0.003 54.015 54.000 0.019 0.000 0.865 237 D CB -0.076 40.746 40.800 0.037 0.000 0.939 237 D HN 0.107 nan 8.370 nan 0.000 0.510 238 L N 0.972 122.193 121.223 -0.002 0.000 2.013 238 L HA -0.235 4.105 4.340 -0.001 0.000 0.212 238 L C 2.052 178.908 176.870 -0.023 0.000 1.073 238 L CA 1.549 56.372 54.840 -0.028 0.000 0.753 238 L CB -0.330 41.712 42.059 -0.028 0.000 0.890 238 L HN -0.076 nan 8.230 nan 0.000 0.432 239 S N -0.927 114.774 115.700 0.001 0.000 2.402 239 S HA -0.168 4.302 4.470 -0.001 0.000 0.229 239 S C 1.887 176.515 174.600 0.047 0.000 1.021 239 S CA 1.191 59.416 58.200 0.041 0.000 0.974 239 S CB -0.328 62.890 63.200 0.030 0.000 0.800 239 S HN 0.436 nan 8.310 nan 0.000 0.484 240 K N 1.009 121.417 120.400 0.013 0.000 2.057 240 K HA 0.060 4.379 4.320 -0.001 0.000 0.206 240 K C 1.986 178.571 176.600 -0.024 0.000 1.050 240 K CA 1.181 57.467 56.287 -0.002 0.000 0.935 240 K CB -0.353 32.149 32.500 0.003 0.000 0.715 240 K HN 0.337 nan 8.250 nan 0.000 0.439 241 I N 0.167 120.705 120.570 -0.053 0.000 2.179 241 I HA -0.296 3.873 4.170 -0.001 0.000 0.242 241 I C 2.521 178.572 176.117 -0.109 0.000 1.088 241 I CA 1.364 62.580 61.300 -0.139 0.000 1.357 241 I CB -0.432 37.380 38.000 -0.313 0.000 1.051 241 I HN 0.231 nan 8.210 nan 0.000 0.409 242 H N 1.105 120.077 119.070 -0.163 0.000 2.321 242 H HA -0.186 4.369 4.556 -0.001 0.000 0.295 242 H C 2.346 177.633 175.328 -0.068 0.000 1.102 242 H CA 2.191 58.166 56.048 -0.122 0.000 1.266 242 H CB -0.244 29.462 29.762 -0.094 0.000 1.363 242 H HN 0.155 nan 8.280 nan 0.000 0.492 243 S N -0.327 115.274 115.700 -0.166 0.000 2.356 243 S HA -0.093 4.377 4.470 -0.001 0.000 0.223 243 S C 2.422 176.945 174.600 -0.128 0.000 1.032 243 S CA 1.319 59.404 58.200 -0.191 0.000 1.005 243 S CB -0.249 62.899 63.200 -0.088 0.000 0.867 243 S HN 0.415 nan 8.310 nan 0.000 0.449 244 I N 1.220 121.744 120.570 -0.076 0.000 2.286 244 I HA -0.172 3.998 4.170 -0.001 0.000 0.248 244 I C 2.002 178.110 176.117 -0.015 0.000 1.115 244 I CA 0.993 62.268 61.300 -0.042 0.000 1.392 244 I CB -0.325 37.663 38.000 -0.019 0.000 1.065 244 I HN 0.231 nan 8.210 nan 0.000 0.418 245 L N 0.220 121.448 121.223 0.007 0.000 2.027 245 L HA -0.214 4.125 4.340 -0.001 0.000 0.206 245 L C 1.899 178.856 176.870 0.144 0.000 1.074 245 L CA 1.409 56.337 54.840 0.147 0.000 0.745 245 L CB -0.643 41.481 42.059 0.109 0.000 0.898 245 L HN 0.191 nan 8.230 nan 0.000 0.433 246 D N -0.516 119.863 120.400 -0.035 0.000 2.310 246 D HA -0.164 4.475 4.640 -0.001 0.000 0.212 246 D C 1.855 178.132 176.300 -0.038 0.000 0.965 246 D CA 0.499 54.460 54.000 -0.066 0.000 0.879 246 D CB -0.189 40.459 40.800 -0.253 0.000 0.921 246 D HN 0.275 nan 8.370 nan 0.000 0.510 247 N N 1.064 119.734 118.700 -0.050 0.000 2.081 247 N HA -0.189 4.551 4.740 -0.001 0.000 0.191 247 N C 1.724 177.192 175.510 -0.069 0.000 1.053 247 N CA 1.228 54.246 53.050 -0.054 0.000 0.846 247 N CB -0.077 38.373 38.487 -0.062 0.000 1.032 247 N HN -0.039 nan 8.380 nan 0.000 0.431 248 E N -0.246 119.877 120.200 -0.129 0.000 2.160 248 E HA -0.100 4.250 4.350 -0.001 0.000 0.195 248 E C 0.038 176.365 176.600 -0.455 0.000 0.991 248 E CA 1.185 57.389 56.400 -0.326 0.000 0.810 248 E CB -0.324 29.091 29.700 -0.475 0.000 0.742 248 E HN 0.434 nan 8.360 nan 0.000 0.466 249 F N 0.899 120.851 119.950 0.004 0.000 2.883 249 F HA 0.458 4.984 4.527 -0.001 0.000 0.312 249 F C -0.009 175.789 175.800 -0.003 0.000 1.246 249 F CA -0.497 57.512 58.000 0.015 0.000 1.238 249 F CB 0.109 39.128 39.000 0.031 0.000 1.195 249 F HN -0.158 nan 8.300 nan 0.000 0.526 250 N N 0.000 118.746 118.700 0.077 0.000 1.763 250 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 250 N CA 0.000 53.078 53.050 0.046 0.000 0.885 250 N CB 0.000 38.509 38.487 0.037 0.000 1.341 250 N HN 0.000 nan 8.380 nan 0.000 0.667