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_E 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 3.955 3.960 -0.008 0.000 0.244 119 G C 0.000 174.233 174.900 -1.112 0.000 0.946 119 G CA 0.000 44.516 45.100 -0.973 0.000 0.502 120 I N 2.331 122.345 120.570 -0.927 0.000 2.598 120 I HA 0.160 4.325 4.170 -0.008 0.000 0.284 120 I C -0.508 175.483 176.117 -0.210 0.000 1.140 120 I CA 0.086 61.144 61.300 -0.404 0.000 1.420 120 I CB 0.410 38.295 38.000 -0.192 0.000 1.387 120 I HN 0.212 nan 8.210 nan 0.000 0.553 121 D N 8.198 128.568 120.400 -0.051 0.000 2.229 121 D HA 0.377 5.012 4.640 -0.008 0.000 0.249 121 D C -2.197 174.003 176.300 -0.167 0.000 1.027 121 D CA -1.320 52.613 54.000 -0.112 0.000 0.923 121 D CB 1.194 41.898 40.800 -0.160 0.000 1.174 121 D HN 0.200 nan 8.370 nan 0.000 0.443 122 P HA 0.080 nan 4.420 nan 0.000 0.270 122 P C -0.443 176.738 177.300 -0.197 0.000 1.223 122 P CA -0.122 62.842 63.100 -0.227 0.000 0.785 122 P CB 0.282 31.939 31.700 -0.073 0.000 0.923 123 F N 0.116 120.142 119.950 0.128 0.000 2.413 123 F HA 0.248 4.770 4.527 -0.007 0.000 0.359 123 F C 0.996 176.757 175.800 -0.064 0.000 1.122 123 F CA 0.118 58.132 58.000 0.023 0.000 1.160 123 F CB -0.359 38.630 39.000 -0.019 0.000 1.146 123 F HN -0.009 nan 8.300 nan 0.000 0.514 124 T N 4.624 119.196 114.554 0.030 0.000 2.771 124 T HA 0.502 4.847 4.350 -0.008 0.000 0.281 124 T C -0.230 174.433 174.700 -0.062 0.000 0.982 124 T CA -0.453 61.684 62.100 0.061 0.000 0.978 124 T CB 0.560 69.453 68.868 0.042 0.000 0.930 124 T HN 0.128 nan 8.240 nan 0.000 0.447 125 F N 1.137 121.148 119.950 0.101 0.000 2.368 125 F HA 0.305 4.828 4.527 -0.006 0.000 0.315 125 F C 1.965 177.803 175.800 0.063 0.000 1.145 125 F CA -0.653 57.397 58.000 0.085 0.000 1.095 125 F CB 0.712 39.762 39.000 0.084 0.000 1.286 125 F HN 0.505 nan 8.300 nan 0.000 0.530 126 E N 0.389 120.731 120.200 0.237 0.000 2.152 126 E HA -0.085 4.261 4.350 -0.008 0.000 0.192 126 E C -0.239 176.436 176.600 0.125 0.000 0.983 126 E CA 0.871 57.352 56.400 0.136 0.000 0.818 126 E CB -0.259 29.511 29.700 0.117 0.000 0.758 126 E HN 0.711 nan 8.360 nan 0.000 0.467 127 N N -3.111 115.680 118.700 0.151 0.000 3.020 127 N HA 0.295 5.031 4.740 -0.008 0.000 0.248 127 N C 0.163 175.744 175.510 0.117 0.000 1.480 127 N CA 0.060 53.179 53.050 0.114 0.000 0.874 127 N CB 0.539 39.082 38.487 0.093 0.000 1.433 127 N HN -0.185 nan 8.380 nan 0.000 0.530 128 A N -0.819 122.056 122.820 0.092 0.000 2.019 128 A HA -0.056 4.260 4.320 -0.008 0.000 0.219 128 A C 1.433 179.064 177.584 0.079 0.000 1.164 128 A CA 2.274 54.360 52.037 0.082 0.000 0.644 128 A CB -1.217 17.828 19.000 0.076 0.000 0.805 128 A HN 0.913 nan 8.150 nan 0.000 0.449 129 T N -3.962 110.649 114.554 0.095 0.000 3.085 129 T HA 0.357 4.702 4.350 -0.008 0.000 0.264 129 T C 0.478 175.272 174.700 0.156 0.000 1.019 129 T CA 0.444 62.616 62.100 0.120 0.000 0.910 129 T CB -0.056 68.897 68.868 0.143 0.000 1.059 129 T HN 0.213 nan 8.240 nan 0.000 0.542 130 S N 2.329 118.101 115.700 0.120 0.000 2.508 130 S HA 0.375 4.841 4.470 -0.008 0.000 0.284 130 S C 0.409 175.050 174.600 0.068 0.000 1.192 130 S CA -0.570 57.726 58.200 0.159 0.000 1.070 130 S CB 0.844 64.153 63.200 0.182 0.000 1.004 130 S HN 0.468 nan 8.310 nan 0.000 0.493 131 D N 2.959 123.433 120.400 0.123 0.000 2.368 131 D HA 0.238 4.873 4.640 -0.008 0.000 0.218 131 D C 0.545 177.023 176.300 0.297 0.000 1.112 131 D CA -0.285 53.735 54.000 0.033 0.000 0.834 131 D CB -0.188 40.629 40.800 0.029 0.000 0.953 131 D HN 0.486 nan 8.370 nan 0.000 0.505 132 A N 0.644 123.648 122.820 0.307 0.000 2.462 132 A HA 0.418 4.733 4.320 -0.008 0.000 0.243 132 A C 0.188 177.922 177.584 0.249 0.000 1.076 132 A CA -0.231 51.952 52.037 0.243 0.000 0.773 132 A CB 0.109 19.209 19.000 0.168 0.000 1.010 132 A HN 0.353 nan 8.150 nan 0.000 0.493 133 I N 3.062 123.707 120.570 0.125 0.000 2.388 133 I HA 0.089 4.255 4.170 -0.008 0.000 0.281 133 I C 0.040 176.153 176.117 -0.006 0.000 1.046 133 I CA -0.449 60.858 61.300 0.011 0.000 1.187 133 I CB 0.579 38.570 38.000 -0.015 0.000 1.351 133 I HN 0.732 nan 8.210 nan 0.000 0.472 134 N N 3.501 122.189 118.700 -0.020 0.000 2.189 134 N HA -0.182 4.553 4.740 -0.008 0.000 0.243 134 N C 1.100 176.598 175.510 -0.021 0.000 1.235 134 N CA 0.602 53.643 53.050 -0.015 0.000 0.843 134 N CB 0.471 38.943 38.487 -0.024 0.000 1.089 134 N HN 0.529 nan 8.380 nan 0.000 0.454 135 Q N 0.959 120.754 119.800 -0.009 0.000 2.135 135 Q HA -0.212 4.124 4.340 -0.008 0.000 0.204 135 Q C 0.540 176.530 176.000 -0.016 0.000 0.981 135 Q CA 1.985 57.782 55.803 -0.011 0.000 0.856 135 Q CB 0.018 28.755 28.738 -0.002 0.000 0.902 135 Q HN 0.712 nan 8.270 nan 0.000 0.425 136 D N -0.218 120.175 120.400 -0.012 0.000 2.092 136 D HA -0.219 4.417 4.640 -0.008 0.000 0.193 136 D C 1.755 178.064 176.300 0.014 0.000 0.994 136 D CA 1.785 55.782 54.000 -0.005 0.000 0.828 136 D CB -0.106 40.685 40.800 -0.016 0.000 0.963 136 D HN 0.312 nan 8.370 nan 0.000 0.450 137 M N -0.334 119.262 119.600 -0.008 0.000 2.117 137 M HA -0.169 4.306 4.480 -0.008 0.000 0.262 137 M C 1.688 177.959 176.300 -0.047 0.000 1.065 137 M CA 1.114 56.416 55.300 0.002 0.000 1.114 137 M CB 0.065 32.597 32.600 -0.114 0.000 1.361 137 M HN 0.031 nan 8.290 nan 0.000 0.408 138 M N 0.445 119.995 119.600 -0.083 0.000 2.082 138 M HA -0.228 4.247 4.480 -0.008 0.000 0.258 138 M C 2.133 178.331 176.300 -0.169 0.000 1.069 138 M CA 1.826 57.048 55.300 -0.131 0.000 1.102 138 M CB -1.371 31.180 32.600 -0.081 0.000 1.336 138 M HN 0.392 nan 8.290 nan 0.000 0.404 139 L N -1.903 119.270 121.223 -0.084 0.000 2.046 139 L HA -0.256 4.080 4.340 -0.008 0.000 0.208 139 L C 2.551 179.419 176.870 -0.004 0.000 1.077 139 L CA 1.273 56.068 54.840 -0.076 0.000 0.747 139 L CB -0.900 41.152 42.059 -0.012 0.000 0.896 139 L HN 0.185 nan 8.230 nan 0.000 0.432 140 Y N 0.723 120.995 120.300 -0.047 0.000 2.200 140 Y HA -0.205 4.341 4.550 -0.008 0.000 0.290 140 Y C 2.371 178.324 175.900 0.087 0.000 1.137 140 Y CA 1.198 59.336 58.100 0.062 0.000 1.163 140 Y CB -0.226 38.323 38.460 0.149 0.000 0.988 140 Y HN 0.017 nan 8.280 nan 0.000 0.518 141 I N 0.119 120.616 120.570 -0.122 0.000 2.208 141 I HA -0.321 3.844 4.170 -0.008 0.000 0.245 141 I C 2.507 178.463 176.117 -0.269 0.000 1.097 141 I CA 1.946 63.042 61.300 -0.341 0.000 1.363 141 I CB -0.500 37.182 38.000 -0.530 0.000 1.051 141 I HN 0.282 nan 8.210 nan 0.000 0.413 142 E N 1.462 121.441 120.200 -0.369 0.000 2.085 142 E HA -0.308 4.037 4.350 -0.008 0.000 0.194 142 E C 2.377 178.855 176.600 -0.203 0.000 0.994 142 E CA 1.391 57.522 56.400 -0.448 0.000 0.801 142 E CB -0.078 29.181 29.700 -0.735 0.000 0.743 142 E HN 0.337 nan 8.360 nan 0.000 0.453 143 R N 0.202 120.607 120.500 -0.158 0.000 2.073 143 R HA -0.144 4.192 4.340 -0.008 0.000 0.234 143 R C 2.227 178.473 176.300 -0.090 0.000 1.134 143 R CA 1.634 57.673 56.100 -0.100 0.000 0.952 143 R CB -0.166 30.104 30.300 -0.050 0.000 0.850 143 R HN 0.244 nan 8.270 nan 0.000 0.433 144 I N 1.246 121.744 120.570 -0.121 0.000 2.315 144 I HA -0.150 4.016 4.170 -0.008 0.000 0.248 144 I C 2.550 178.677 176.117 0.016 0.000 1.117 144 I CA 1.348 62.630 61.300 -0.030 0.000 1.404 144 I CB -1.596 36.419 38.000 0.026 0.000 1.071 144 I HN 0.298 nan 8.210 nan 0.000 0.419 145 A N 0.933 123.748 122.820 -0.009 0.000 1.908 145 A HA -0.217 4.098 4.320 -0.008 0.000 0.218 145 A C 2.261 179.867 177.584 0.036 0.000 1.181 145 A CA 1.588 53.641 52.037 0.027 0.000 0.627 145 A CB -0.393 18.640 19.000 0.055 0.000 0.818 145 A HN 0.213 nan 8.150 nan 0.000 0.445 146 K N -0.147 120.263 120.400 0.018 0.000 2.097 146 K HA -0.005 4.311 4.320 -0.008 0.000 0.205 146 K C 1.778 178.389 176.600 0.018 0.000 1.050 146 K CA 1.229 57.527 56.287 0.017 0.000 0.938 146 K CB -0.667 31.831 32.500 -0.003 0.000 0.718 146 K HN 0.649 nan 8.250 nan 0.000 0.442 147 I N 0.670 121.251 120.570 0.019 0.000 2.202 147 I HA -0.235 3.931 4.170 -0.008 0.000 0.242 147 I C 2.219 178.385 176.117 0.082 0.000 1.091 147 I CA 0.980 62.305 61.300 0.041 0.000 1.368 147 I CB -0.282 37.755 38.000 0.063 0.000 1.058 147 I HN -0.001 nan 8.210 nan 0.000 0.410 148 I N 0.432 121.062 120.570 0.099 0.000 2.264 148 I HA -0.335 3.831 4.170 -0.008 0.000 0.248 148 I C 2.416 178.583 176.117 0.083 0.000 1.111 148 I CA 1.510 62.880 61.300 0.116 0.000 1.382 148 I CB -0.426 37.630 38.000 0.094 0.000 1.060 148 I HN 0.323 nan 8.210 nan 0.000 0.418 149 Q N 0.565 120.399 119.800 0.057 0.000 2.364 149 Q HA -0.176 4.159 4.340 -0.008 0.000 0.209 149 Q C 1.805 177.829 176.000 0.041 0.000 0.977 149 Q CA 0.982 56.810 55.803 0.043 0.000 0.885 149 Q CB 0.003 28.761 28.738 0.034 0.000 0.941 149 Q HN 0.509 nan 8.270 nan 0.000 0.464 150 K N -0.118 120.308 120.400 0.044 0.000 2.400 150 K HA 0.096 4.411 4.320 -0.008 0.000 0.194 150 K C 0.311 176.938 176.600 0.046 0.000 1.033 150 K CA 0.074 56.383 56.287 0.035 0.000 1.021 150 K CB 0.301 32.815 32.500 0.023 0.000 0.808 150 K HN 0.135 nan 8.250 nan 0.000 0.505 151 L N 2.248 123.513 121.223 0.069 0.000 2.453 151 L HA 0.179 4.515 4.340 -0.008 0.000 0.261 151 L C -2.091 174.824 176.870 0.075 0.000 1.179 151 L CA -2.287 52.601 54.840 0.081 0.000 0.813 151 L CB -0.272 41.868 42.059 0.135 0.000 1.110 151 L HN -0.187 nan 8.230 nan 0.000 0.466 152 P HA -0.048 nan 4.420 nan 0.000 0.265 152 P C 0.004 177.358 177.300 0.090 0.000 1.187 152 P CA -0.005 63.137 63.100 0.070 0.000 0.766 152 P CB 0.368 32.107 31.700 0.066 0.000 0.820 153 K N 3.244 123.692 120.400 0.080 0.000 2.280 153 K HA -0.132 4.184 4.320 -0.008 0.000 0.202 153 K C 1.187 177.874 176.600 0.144 0.000 1.047 153 K CA 1.268 57.609 56.287 0.090 0.000 0.942 153 K CB -0.175 32.367 32.500 0.070 0.000 0.739 153 K HN 0.267 nan 8.250 nan 0.000 0.457 154 R N 1.145 121.730 120.500 0.141 0.000 2.313 154 R HA 0.130 4.465 4.340 -0.008 0.000 0.199 154 R C -0.225 176.210 176.300 0.225 0.000 0.958 154 R CA -0.102 56.097 56.100 0.165 0.000 1.047 154 R CB 0.316 30.667 30.300 0.086 0.000 0.955 154 R HN -0.029 nan 8.270 nan 0.000 0.481 155 V N 1.882 121.941 119.914 0.241 0.000 2.461 155 V HA 0.081 4.197 4.120 -0.008 0.000 0.275 155 V C 0.331 176.660 176.094 0.392 0.000 1.047 155 V CA -0.126 62.337 62.300 0.272 0.000 0.955 155 V CB 0.833 32.792 31.823 0.227 0.000 0.988 155 V HN 0.264 nan 8.190 nan 0.000 0.471 156 H N 4.649 123.796 119.070 0.127 0.000 2.651 156 H HA 0.595 5.146 4.556 -0.008 0.000 0.353 156 H C -0.961 174.431 175.328 0.108 0.000 1.178 156 H CA -1.091 55.021 56.048 0.106 0.000 1.224 156 H CB 2.434 32.248 29.762 0.087 0.000 1.702 156 H HN 0.333 nan 8.280 nan 0.000 0.550 157 I N 2.135 122.800 120.570 0.158 0.000 2.466 157 I HA 0.086 4.251 4.170 -0.008 0.000 0.289 157 I C -0.195 175.977 176.117 0.091 0.000 1.026 157 I CA -0.384 60.947 61.300 0.051 0.000 1.078 157 I CB 1.518 39.507 38.000 -0.018 0.000 1.249 157 I HN 0.581 nan 8.210 nan 0.000 0.429 158 N N 6.204 124.970 118.700 0.110 0.000 2.446 158 N HA 0.376 5.112 4.740 -0.008 0.000 0.265 158 N C -1.309 174.299 175.510 0.164 0.000 0.975 158 N CA -0.318 52.816 53.050 0.139 0.000 0.928 158 N CB 1.982 40.546 38.487 0.129 0.000 1.160 158 N HN 0.264 nan 8.380 nan 0.000 0.495 159 V N 4.721 124.748 119.914 0.187 0.000 2.385 159 V HA 0.358 4.474 4.120 -0.008 0.000 0.269 159 V C 0.384 176.622 176.094 0.240 0.000 1.043 159 V CA -0.378 62.059 62.300 0.230 0.000 0.906 159 V CB 0.423 32.384 31.823 0.229 0.000 0.995 159 V HN 0.551 nan 8.190 nan 0.000 0.467 160 R N 3.220 123.856 120.500 0.228 0.000 2.387 160 R HA 0.671 5.006 4.340 -0.008 0.000 0.314 160 R C 0.236 176.559 176.300 0.039 0.000 0.958 160 R CA -0.441 55.718 56.100 0.098 0.000 0.846 160 R CB 2.192 32.454 30.300 -0.064 0.000 1.147 160 R HN 0.842 nan 8.270 nan 0.000 0.447 161 G N 2.369 111.113 108.800 -0.093 0.000 2.400 161 G HA2 0.687 4.642 3.960 -0.008 0.000 0.333 161 G HA3 0.687 4.642 3.960 -0.008 0.000 0.333 161 G C -1.020 173.663 174.900 -0.362 0.000 1.143 161 G CA -0.340 44.725 45.100 -0.058 0.000 0.914 161 G HN 0.377 nan 8.290 nan 0.000 0.480 162 F N -0.548 119.456 119.950 0.091 0.000 2.643 162 F HA 0.716 5.240 4.527 -0.006 0.000 0.314 162 F C 0.491 176.276 175.800 -0.025 0.000 1.096 162 F CA -0.780 57.247 58.000 0.045 0.000 0.953 162 F CB 2.785 41.810 39.000 0.041 0.000 1.345 162 F HN 0.688 nan 8.300 nan 0.000 0.468 163 T N -2.676 111.959 114.554 0.134 0.000 2.864 163 T HA 0.563 4.909 4.350 -0.008 0.000 0.289 163 T C -1.046 173.618 174.700 -0.059 0.000 1.082 163 T CA -0.930 61.173 62.100 0.006 0.000 1.009 163 T CB 1.869 70.709 68.868 -0.047 0.000 1.234 163 T HN 0.565 nan 8.240 nan 0.000 0.526 164 D N -0.254 120.094 120.400 -0.087 0.000 2.414 164 D HA 0.208 4.843 4.640 -0.008 0.000 0.259 164 D C 0.420 176.523 176.300 -0.327 0.000 1.269 164 D CA -0.440 53.483 54.000 -0.129 0.000 1.028 164 D CB 0.173 40.942 40.800 -0.052 0.000 1.093 164 D HN 0.671 nan 8.370 nan 0.000 0.545 165 D N -2.244 118.013 120.400 -0.239 0.000 2.388 165 D HA 0.025 4.661 4.640 -0.008 0.000 0.221 165 D C -0.067 176.177 176.300 -0.094 0.000 1.133 165 D CA -0.381 53.451 54.000 -0.280 0.000 0.831 165 D CB -0.979 39.741 40.800 -0.134 0.000 0.962 165 D HN 0.386 nan 8.370 nan 0.000 0.502 166 T N -1.396 113.155 114.554 -0.005 0.000 2.851 166 T HA 0.400 4.745 4.350 -0.008 0.000 0.298 166 T C -2.473 172.362 174.700 0.225 0.000 0.977 166 T CA -1.617 60.543 62.100 0.099 0.000 1.126 166 T CB 1.034 69.953 68.868 0.085 0.000 0.916 166 T HN -0.196 nan 8.240 nan 0.000 0.529 167 P HA 0.098 nan 4.420 nan 0.000 0.264 167 P C -0.233 177.105 177.300 0.063 0.000 1.183 167 P CA -0.121 63.043 63.100 0.107 0.000 0.763 167 P CB 0.270 32.006 31.700 0.061 0.000 0.807 168 L N 3.349 124.554 121.223 -0.030 0.000 2.416 168 L HA 0.348 4.684 4.340 -0.008 0.000 0.272 168 L C 0.241 177.113 176.870 0.002 0.000 1.161 168 L CA 0.129 54.950 54.840 -0.031 0.000 0.845 168 L CB 0.380 42.373 42.059 -0.111 0.000 1.119 168 L HN 0.135 nan 8.230 nan 0.000 0.464 169 V N 1.286 121.215 119.914 0.024 0.000 3.120 169 V HA 0.496 4.611 4.120 -0.008 0.000 0.303 169 V C 0.269 176.379 176.094 0.027 0.000 1.238 169 V CA -0.525 61.787 62.300 0.021 0.000 1.008 169 V CB 1.598 33.435 31.823 0.023 0.000 1.064 169 V HN 0.718 nan 8.190 nan 0.000 0.434 170 K N -0.137 120.272 120.400 0.015 0.000 3.160 170 K HA -0.190 4.126 4.320 -0.008 0.000 0.280 170 K C 0.038 176.644 176.600 0.011 0.000 1.154 170 K CA 1.773 58.068 56.287 0.012 0.000 0.822 170 K CB -2.265 30.247 32.500 0.020 0.000 1.239 170 K HN 1.399 nan 8.250 nan 0.000 0.489 171 T N -2.123 112.434 114.554 0.005 0.000 2.906 171 T HA 0.604 4.949 4.350 -0.008 0.000 0.295 171 T C 0.883 175.533 174.700 -0.084 0.000 1.061 171 T CA -0.067 62.030 62.100 -0.005 0.000 1.000 171 T CB 1.652 70.586 68.868 0.110 0.000 1.103 171 T HN 0.425 nan 8.240 nan 0.000 0.486 172 R N 1.974 122.328 120.500 -0.244 0.000 2.148 172 R HA 0.103 4.439 4.340 -0.008 0.000 0.227 172 R C -0.084 176.044 176.300 -0.287 0.000 1.103 172 R CA 0.721 56.626 56.100 -0.325 0.000 0.983 172 R CB -0.125 29.870 30.300 -0.508 0.000 0.874 172 R HN 0.594 nan 8.270 nan 0.000 0.451 173 F N 0.980 120.915 119.950 -0.026 0.000 2.484 173 F HA 0.104 4.627 4.527 -0.007 0.000 0.360 173 F C 1.453 177.222 175.800 -0.052 0.000 1.101 173 F CA -0.019 57.961 58.000 -0.035 0.000 1.251 173 F CB 1.027 40.002 39.000 -0.040 0.000 1.132 173 F HN -0.228 nan 8.300 nan 0.000 0.570 174 K N 1.066 121.553 120.400 0.145 0.000 2.374 174 K HA 0.133 4.448 4.320 -0.008 0.000 0.196 174 K C -0.120 176.492 176.600 0.020 0.000 1.023 174 K CA 0.250 56.569 56.287 0.053 0.000 1.103 174 K CB 0.342 32.866 32.500 0.040 0.000 0.848 174 K HN 0.666 nan 8.250 nan 0.000 0.528 175 S N -1.639 114.072 115.700 0.018 0.000 2.567 175 S HA 0.234 4.699 4.470 -0.008 0.000 0.270 175 S C 0.168 174.701 174.600 -0.112 0.000 1.152 175 S CA -0.816 57.353 58.200 -0.051 0.000 0.835 175 S CB 0.951 64.194 63.200 0.071 0.000 1.115 175 S HN 0.156 nan 8.310 nan 0.000 0.459 176 H N -0.069 118.960 119.070 -0.069 0.000 2.421 176 H HA 0.025 4.577 4.556 -0.006 0.000 0.298 176 H C 1.001 176.212 175.328 -0.196 0.000 1.087 176 H CA 2.387 58.336 56.048 -0.166 0.000 1.330 176 H CB -0.255 29.376 29.762 -0.219 0.000 1.388 176 H HN 0.623 nan 8.280 nan 0.000 0.526 177 Y N 1.225 121.553 120.300 0.047 0.000 2.128 177 Y HA -0.223 4.322 4.550 -0.008 0.000 0.284 177 Y C 2.315 178.188 175.900 -0.046 0.000 1.154 177 Y CA 1.470 59.559 58.100 -0.017 0.000 1.149 177 Y CB -0.322 38.122 38.460 -0.027 0.000 0.976 177 Y HN 0.318 nan 8.280 nan 0.000 0.505 178 E N -0.614 119.656 120.200 0.116 0.000 2.072 178 E HA -0.200 4.145 4.350 -0.008 0.000 0.191 178 E C 2.092 178.584 176.600 -0.179 0.000 0.985 178 E CA 1.136 57.575 56.400 0.064 0.000 0.801 178 E CB -0.390 29.418 29.700 0.180 0.000 0.750 178 E HN 0.283 nan 8.360 nan 0.000 0.452 179 L N 1.038 121.996 121.223 -0.440 0.000 2.046 179 L HA -0.101 4.235 4.340 -0.008 0.000 0.208 179 L C 2.191 178.769 176.870 -0.487 0.000 1.077 179 L CA 2.059 56.330 54.840 -0.948 0.000 0.747 179 L CB -0.643 40.965 42.059 -0.751 0.000 0.896 179 L HN 0.032 nan 8.230 nan 0.000 0.432 180 A N -0.545 122.135 122.820 -0.233 0.000 1.930 180 A HA -0.033 4.283 4.320 -0.008 0.000 0.217 180 A C 2.436 179.996 177.584 -0.041 0.000 1.175 180 A CA 1.655 53.616 52.037 -0.127 0.000 0.627 180 A CB -1.087 17.878 19.000 -0.058 0.000 0.815 180 A HN 0.588 nan 8.150 nan 0.000 0.443 181 A N 0.258 123.091 122.820 0.022 0.000 1.873 181 A HA -0.184 4.132 4.320 -0.008 0.000 0.215 181 A C 1.996 179.656 177.584 0.126 0.000 1.186 181 A CA 1.530 53.668 52.037 0.169 0.000 0.616 181 A CB -0.685 18.431 19.000 0.194 0.000 0.823 181 A HN 0.632 nan 8.150 nan 0.000 0.442 182 N N -0.522 118.187 118.700 0.016 0.000 2.120 182 N HA -0.154 4.581 4.740 -0.008 0.000 0.188 182 N C 1.985 177.502 175.510 0.013 0.000 1.024 182 N CA 1.339 54.417 53.050 0.048 0.000 0.852 182 N CB -0.218 38.321 38.487 0.087 0.000 1.003 182 N HN 0.475 nan 8.380 nan 0.000 0.424 183 R N 1.000 121.420 120.500 -0.134 0.000 2.083 183 R HA -0.081 4.254 4.340 -0.008 0.000 0.237 183 R C 2.372 178.723 176.300 0.086 0.000 1.137 183 R CA 1.534 57.539 56.100 -0.158 0.000 0.951 183 R CB -0.346 29.624 30.300 -0.550 0.000 0.851 183 R HN 0.189 nan 8.270 nan 0.000 0.434 184 A N 0.340 123.223 122.820 0.105 0.000 1.902 184 A HA -0.214 4.102 4.320 -0.008 0.000 0.217 184 A C 2.023 179.637 177.584 0.049 0.000 1.181 184 A CA 1.257 53.404 52.037 0.184 0.000 0.623 184 A CB -0.723 18.456 19.000 0.299 0.000 0.818 184 A HN 0.480 nan 8.150 nan 0.000 0.443 185 Y N 0.558 120.682 120.300 -0.292 0.000 2.145 185 Y HA -0.191 4.356 4.550 -0.004 0.000 0.286 185 Y C 2.446 178.177 175.900 -0.281 0.000 1.145 185 Y CA 2.079 59.777 58.100 -0.670 0.000 1.148 185 Y CB -0.393 37.552 38.460 -0.860 0.000 0.981 185 Y HN 0.250 nan 8.280 nan 0.000 0.507 186 R N -0.664 119.673 120.500 -0.271 0.000 2.081 186 R HA -0.122 4.214 4.340 -0.008 0.000 0.235 186 R C 2.235 178.410 176.300 -0.208 0.000 1.131 186 R CA 1.586 57.528 56.100 -0.263 0.000 0.960 186 R CB -0.588 29.704 30.300 -0.013 0.000 0.856 186 R HN 0.271 nan 8.270 nan 0.000 0.436 187 V N 1.215 121.072 119.914 -0.095 0.000 2.343 187 V HA -0.288 3.828 4.120 -0.008 0.000 0.247 187 V C 2.348 178.344 176.094 -0.162 0.000 1.051 187 V CA 1.789 64.004 62.300 -0.142 0.000 1.036 187 V CB -0.405 31.377 31.823 -0.069 0.000 0.654 187 V HN 0.388 nan 8.190 nan 0.000 0.451 188 M N -0.318 119.194 119.600 -0.148 0.000 2.108 188 M HA -0.261 4.214 4.480 -0.008 0.000 0.261 188 M C 2.324 178.513 176.300 -0.185 0.000 1.066 188 M CA 2.061 57.289 55.300 -0.119 0.000 1.107 188 M CB -0.225 32.332 32.600 -0.072 0.000 1.356 188 M HN 0.234 nan 8.290 nan 0.000 0.406 189 K N -0.502 119.693 120.400 -0.342 0.000 2.057 189 K HA -0.135 4.180 4.320 -0.008 0.000 0.207 189 K C 1.560 178.066 176.600 -0.156 0.000 1.049 189 K CA 1.632 57.735 56.287 -0.306 0.000 0.931 189 K CB -0.035 32.178 32.500 -0.478 0.000 0.714 189 K HN 0.276 nan 8.250 nan 0.000 0.440 190 V N 1.589 121.425 119.914 -0.129 0.000 2.427 190 V HA -0.232 3.884 4.120 -0.008 0.000 0.248 190 V C 2.227 178.351 176.094 0.050 0.000 1.051 190 V CA 1.440 63.731 62.300 -0.016 0.000 1.048 190 V CB -0.386 31.404 31.823 -0.054 0.000 0.666 190 V HN 0.306 nan 8.190 nan 0.000 0.456 191 L N -0.564 120.640 121.223 -0.031 0.000 2.042 191 L HA -0.211 4.125 4.340 -0.008 0.000 0.210 191 L C 2.373 179.257 176.870 0.024 0.000 1.076 191 L CA 1.772 56.616 54.840 0.007 0.000 0.749 191 L CB -0.533 41.517 42.059 -0.015 0.000 0.893 191 L HN 0.262 nan 8.230 nan 0.000 0.432 192 I N -0.790 119.769 120.570 -0.019 0.000 2.226 192 I HA -0.315 3.851 4.170 -0.008 0.000 0.245 192 I C 2.699 178.783 176.117 -0.054 0.000 1.100 192 I CA 1.151 62.432 61.300 -0.031 0.000 1.374 192 I CB -0.257 37.717 38.000 -0.045 0.000 1.057 192 I HN 0.332 nan 8.210 nan 0.000 0.413 193 Q N 0.303 120.056 119.800 -0.078 0.000 2.112 193 Q HA -0.236 4.100 4.340 -0.008 0.000 0.206 193 Q C 1.301 177.085 176.000 -0.360 0.000 0.987 193 Q CA 1.916 57.594 55.803 -0.207 0.000 0.858 193 Q CB -0.047 28.570 28.738 -0.201 0.000 0.905 193 Q HN 0.543 nan 8.270 nan 0.000 0.420 194 Y N -1.438 118.831 120.300 -0.053 0.000 2.495 194 Y HA 0.254 4.799 4.550 -0.008 0.000 0.293 194 Y C 1.107 176.987 175.900 -0.032 0.000 1.186 194 Y CA 0.480 58.555 58.100 -0.042 0.000 1.266 194 Y CB 0.854 39.285 38.460 -0.049 0.000 1.101 194 Y HN 0.304 nan 8.280 nan 0.000 0.517 195 G N -0.827 107.981 108.800 0.013 0.000 2.184 195 G HA2 -0.238 3.717 3.960 -0.008 0.000 0.206 195 G HA3 -0.238 3.717 3.960 -0.008 0.000 0.206 195 G C -0.179 174.728 174.900 0.012 0.000 0.995 195 G CA -0.138 44.965 45.100 0.005 0.000 0.651 195 G HN 0.057 nan 8.290 nan 0.000 0.511 196 V N 2.011 121.937 119.914 0.019 0.000 2.572 196 V HA 0.209 4.324 4.120 -0.008 0.000 0.291 196 V C 1.109 177.199 176.094 -0.006 0.000 1.039 196 V CA -0.405 61.902 62.300 0.011 0.000 1.055 196 V CB 1.415 33.247 31.823 0.015 0.000 0.969 196 V HN 0.468 nan 8.190 nan 0.000 0.482 197 N N 5.972 124.664 118.700 -0.013 0.000 2.468 197 N HA 0.070 4.806 4.740 -0.008 0.000 0.265 197 N C -1.688 173.802 175.510 -0.034 0.000 1.199 197 N CA -1.252 51.784 53.050 -0.023 0.000 0.928 197 N CB 1.690 40.162 38.487 -0.026 0.000 1.059 197 N HN 0.341 nan 8.380 nan 0.000 0.467 198 P HA -0.147 nan 4.420 nan 0.000 0.217 198 P C 0.878 178.164 177.300 -0.023 0.000 1.148 198 P CA 1.176 64.273 63.100 -0.005 0.000 0.834 198 P CB 0.169 31.877 31.700 0.012 0.000 0.783 199 N N -0.537 118.137 118.700 -0.043 0.000 2.272 199 N HA -0.190 4.546 4.740 -0.008 0.000 0.185 199 N C 1.586 176.944 175.510 -0.253 0.000 1.014 199 N CA 1.250 54.260 53.050 -0.066 0.000 0.870 199 N CB -0.414 38.054 38.487 -0.030 0.000 0.975 199 N HN 0.203 nan 8.380 nan 0.000 0.433 200 Q N -0.959 118.643 119.800 -0.329 0.000 2.451 200 Q HA 0.170 4.506 4.340 -0.008 0.000 0.206 200 Q C -0.283 175.558 176.000 -0.266 0.000 0.947 200 Q CA 0.196 55.640 55.803 -0.599 0.000 0.937 200 Q CB 0.479 29.033 28.738 -0.307 0.000 1.025 200 Q HN 0.375 nan 8.270 nan 0.000 0.511 201 L N 0.267 121.435 121.223 -0.091 0.000 2.334 201 L HA 0.449 4.784 4.340 -0.008 0.000 0.273 201 L C -0.164 176.766 176.870 0.101 0.000 1.013 201 L CA -0.619 54.240 54.840 0.031 0.000 0.816 201 L CB 1.917 44.002 42.059 0.043 0.000 1.278 201 L HN -0.033 nan 8.230 nan 0.000 0.431 202 S N 0.921 116.707 115.700 0.144 0.000 2.625 202 S HA 0.779 5.244 4.470 -0.008 0.000 0.271 202 S C -1.097 173.650 174.600 0.245 0.000 1.161 202 S CA -0.800 57.500 58.200 0.166 0.000 0.820 202 S CB 2.058 65.308 63.200 0.083 0.000 1.137 202 S HN 0.463 nan 8.310 nan 0.000 0.470 203 F N -0.850 119.146 119.950 0.077 0.000 2.588 203 F HA 0.936 5.457 4.527 -0.010 0.000 0.310 203 F C -0.928 174.900 175.800 0.047 0.000 1.082 203 F CA -0.633 57.416 58.000 0.082 0.000 0.929 203 F CB 1.698 40.772 39.000 0.123 0.000 1.254 203 F HN 0.654 nan 8.300 nan 0.000 0.455 204 S N 1.166 116.889 115.700 0.039 0.000 2.541 204 S HA 0.631 5.096 4.470 -0.008 0.000 0.271 204 S C -1.416 173.188 174.600 0.007 0.000 1.133 204 S CA -0.911 57.228 58.200 -0.103 0.000 0.876 204 S CB 1.777 64.946 63.200 -0.052 0.000 1.105 204 S HN 0.872 nan 8.310 nan 0.000 0.470 205 S N 0.647 116.276 115.700 -0.118 0.000 2.454 205 S HA 0.591 5.056 4.470 -0.008 0.000 0.306 205 S C -1.026 173.479 174.600 -0.159 0.000 1.100 205 S CA -0.411 57.769 58.200 -0.033 0.000 1.087 205 S CB 0.362 63.609 63.200 0.079 0.000 1.019 205 S HN 0.704 nan 8.310 nan 0.000 0.480 206 Y N 3.614 123.798 120.300 -0.193 0.000 2.557 206 Y HA 0.318 4.864 4.550 -0.006 0.000 0.247 206 Y C 1.749 177.600 175.900 -0.081 0.000 1.164 206 Y CA 0.199 58.243 58.100 -0.094 0.000 1.218 206 Y CB 0.398 38.619 38.460 -0.398 0.000 1.210 206 Y HN 1.063 nan 8.280 nan 0.000 0.529 207 G N 1.221 109.947 108.800 -0.123 0.000 2.614 207 G HA2 -0.425 3.530 3.960 -0.008 0.000 0.303 207 G HA3 -0.425 3.530 3.960 -0.008 0.000 0.303 207 G C 1.220 176.003 174.900 -0.196 0.000 1.270 207 G CA 0.820 45.636 45.100 -0.473 0.000 0.988 207 G HN 0.577 nan 8.290 nan 0.000 0.551 208 S N 0.086 115.614 115.700 -0.286 0.000 2.575 208 S HA 0.373 4.839 4.470 -0.008 0.000 0.215 208 S C 1.221 175.791 174.600 -0.050 0.000 0.966 208 S CA 1.204 59.280 58.200 -0.208 0.000 0.911 208 S CB -0.462 62.495 63.200 -0.404 0.000 0.780 208 S HN 1.934 nan 8.310 nan 0.000 0.514 209 T N 0.763 115.339 114.554 0.036 0.000 2.813 209 T HA 0.252 4.598 4.350 -0.008 0.000 0.297 209 T C 0.269 175.091 174.700 0.204 0.000 1.036 209 T CA -0.417 61.760 62.100 0.129 0.000 1.044 209 T CB -0.109 68.880 68.868 0.202 0.000 0.993 209 T HN 0.332 nan 8.240 nan 0.000 0.535 210 N N 0.675 119.457 118.700 0.137 0.000 2.714 210 N HA -0.098 4.637 4.740 -0.008 0.000 0.253 210 N C -2.439 173.037 175.510 -0.056 0.000 1.024 210 N CA 0.525 53.622 53.050 0.078 0.000 0.726 210 N CB -1.359 37.229 38.487 0.168 0.000 0.908 210 N HN 0.675 nan 8.380 nan 0.000 0.542 211 P HA 0.129 nan 4.420 nan 0.000 0.271 211 P C 1.412 178.635 177.300 -0.129 0.000 1.218 211 P CA -0.327 62.710 63.100 -0.104 0.000 0.780 211 P CB 0.791 32.455 31.700 -0.060 0.000 0.901 212 I N 0.503 120.978 120.570 -0.157 0.000 2.252 212 I HA -0.100 4.065 4.170 -0.008 0.000 0.245 212 I C 1.357 177.426 176.117 -0.081 0.000 1.102 212 I CA 1.486 62.709 61.300 -0.128 0.000 1.385 212 I CB -0.267 37.655 38.000 -0.131 0.000 1.064 212 I HN 0.425 nan 8.210 nan 0.000 0.414 213 A N -0.576 122.203 122.820 -0.067 0.000 2.569 213 A HA 0.689 5.004 4.320 -0.008 0.000 0.290 213 A C -2.637 174.923 177.584 -0.040 0.000 1.136 213 A CA -1.294 50.714 52.037 -0.047 0.000 0.710 213 A CB 0.480 19.456 19.000 -0.041 0.000 1.303 213 A HN -0.193 nan 8.150 nan 0.000 0.413 214 P HA 0.175 nan 4.420 nan 0.000 0.269 214 P C -0.606 176.679 177.300 -0.024 0.000 1.215 214 P CA 0.068 63.153 63.100 -0.025 0.000 0.780 214 P CB 0.175 31.864 31.700 -0.018 0.000 0.898 215 N N 1.299 119.984 118.700 -0.024 0.000 3.303 215 N HA 0.034 4.770 4.740 -0.008 0.000 0.304 215 N C -0.113 175.389 175.510 -0.013 0.000 1.302 215 N CA -0.060 52.977 53.050 -0.022 0.000 1.213 215 N CB -0.357 38.113 38.487 -0.029 0.000 1.481 215 N HN 0.423 nan 8.380 nan 0.000 0.546 216 D N -1.444 118.949 120.400 -0.011 0.000 2.469 216 D HA 0.031 4.667 4.640 -0.008 0.000 0.215 216 D C -0.149 176.148 176.300 -0.005 0.000 1.154 216 D CA -0.294 53.702 54.000 -0.007 0.000 0.832 216 D CB -0.001 40.794 40.800 -0.008 0.000 1.008 216 D HN 0.161 nan 8.370 nan 0.000 0.506 217 S N -1.381 114.316 115.700 -0.005 0.000 2.570 217 S HA 0.370 4.836 4.470 -0.008 0.000 0.270 217 S C 0.535 175.135 174.600 0.001 0.000 1.149 217 S CA -0.820 57.379 58.200 -0.002 0.000 0.837 217 S CB 1.058 64.255 63.200 -0.005 0.000 1.124 217 S HN -0.078 nan 8.310 nan 0.000 0.465 218 L N 1.152 122.377 121.223 0.004 0.000 2.013 218 L HA -0.062 4.273 4.340 -0.008 0.000 0.212 218 L C 2.824 179.699 176.870 0.008 0.000 1.073 218 L CA 2.297 57.142 54.840 0.009 0.000 0.753 218 L CB -0.574 41.491 42.059 0.010 0.000 0.890 218 L HN 0.964 nan 8.230 nan 0.000 0.432 219 E N -0.359 119.842 120.200 0.002 0.000 2.077 219 E HA -0.193 4.152 4.350 -0.008 0.000 0.193 219 E C 1.983 178.581 176.600 -0.004 0.000 0.989 219 E CA 1.339 57.739 56.400 -0.001 0.000 0.800 219 E CB -0.082 29.614 29.700 -0.007 0.000 0.746 219 E HN 0.364 nan 8.360 nan 0.000 0.452 220 N N 0.185 118.880 118.700 -0.008 0.000 2.142 220 N HA -0.084 4.652 4.740 -0.008 0.000 0.186 220 N C 1.729 177.232 175.510 -0.011 0.000 1.023 220 N CA 1.041 54.082 53.050 -0.015 0.000 0.852 220 N CB -0.213 38.263 38.487 -0.019 0.000 0.998 220 N HN 0.146 nan 8.380 nan 0.000 0.424 221 R N -0.162 120.335 120.500 -0.004 0.000 2.091 221 R HA -0.084 4.252 4.340 -0.008 0.000 0.238 221 R C 1.981 178.291 176.300 0.016 0.000 1.136 221 R CA 1.200 57.300 56.100 0.001 0.000 0.959 221 R CB -0.284 30.020 30.300 0.006 0.000 0.856 221 R HN 0.156 nan 8.270 nan 0.000 0.437 222 M N 1.466 121.079 119.600 0.023 0.000 2.065 222 M HA -0.175 4.301 4.480 -0.008 0.000 0.259 222 M C 1.609 177.937 176.300 0.046 0.000 1.069 222 M CA 1.780 57.105 55.300 0.042 0.000 1.110 222 M CB -0.157 32.464 32.600 0.035 0.000 1.328 222 M HN -0.095 nan 8.290 nan 0.000 0.405 223 K N -0.605 119.807 120.400 0.019 0.000 2.283 223 K HA -0.079 4.236 4.320 -0.008 0.000 0.202 223 K C 1.364 177.966 176.600 0.004 0.000 1.048 223 K CA 0.946 57.237 56.287 0.008 0.000 0.948 223 K CB -0.406 32.081 32.500 -0.021 0.000 0.742 223 K HN 0.421 nan 8.250 nan 0.000 0.458 224 N N 1.258 119.958 118.700 0.000 0.000 2.457 224 N HA -0.056 4.679 4.740 -0.008 0.000 0.180 224 N C -0.212 175.331 175.510 0.055 0.000 1.050 224 N CA 0.540 53.582 53.050 -0.013 0.000 0.906 224 N CB -0.079 38.389 38.487 -0.032 0.000 0.968 224 N HN 0.202 nan 8.380 nan 0.000 0.445 225 N N 1.840 120.597 118.700 0.096 0.000 2.719 225 N HA 0.098 4.833 4.740 -0.008 0.000 0.243 225 N C -0.205 175.490 175.510 0.310 0.000 1.104 225 N CA -0.318 52.827 53.050 0.158 0.000 0.981 225 N CB 0.499 39.069 38.487 0.138 0.000 1.290 225 N HN 0.144 nan 8.380 nan 0.000 0.513 226 R N 0.139 120.853 120.500 0.357 0.000 2.716 226 R HA 0.511 4.846 4.340 -0.008 0.000 0.271 226 R C -2.166 174.478 176.300 0.572 0.000 1.028 226 R CA -0.668 55.715 56.100 0.471 0.000 0.883 226 R CB 0.433 30.876 30.300 0.238 0.000 1.250 226 R HN 0.010 nan 8.270 nan 0.000 0.465 227 V N 1.322 121.609 119.914 0.621 0.000 2.555 227 V HA 0.464 4.580 4.120 -0.008 0.000 0.302 227 V C -0.204 176.150 176.094 0.433 0.000 1.038 227 V CA -0.674 61.974 62.300 0.580 0.000 0.887 227 V CB 1.822 34.031 31.823 0.645 0.000 0.991 227 V HN 0.723 nan 8.190 nan 0.000 0.434 228 E N 3.907 124.368 120.200 0.435 0.000 2.207 228 E HA 0.541 4.887 4.350 -0.008 0.000 0.270 228 E C -1.272 175.508 176.600 0.300 0.000 0.927 228 E CA -0.952 55.622 56.400 0.290 0.000 0.799 228 E CB 2.327 32.269 29.700 0.402 0.000 1.172 228 E HN 0.337 nan 8.360 nan 0.000 0.404 229 I N 2.284 122.921 120.570 0.112 0.000 2.365 229 I HA 0.277 4.442 4.170 -0.008 0.000 0.291 229 I C -0.474 175.625 176.117 -0.030 0.000 1.004 229 I CA -0.417 60.882 61.300 -0.001 0.000 1.311 229 I CB -0.261 37.609 38.000 -0.217 0.000 1.401 229 I HN 0.425 nan 8.210 nan 0.000 0.491 230 F N 5.835 125.680 119.950 -0.175 0.000 2.482 230 F HA 0.510 5.033 4.527 -0.007 0.000 0.331 230 F C -0.123 175.568 175.800 -0.182 0.000 1.115 230 F CA -0.649 57.296 58.000 -0.091 0.000 0.955 230 F CB 1.390 40.409 39.000 0.032 0.000 1.136 230 F HN 0.149 nan 8.300 nan 0.000 0.452 231 F N 1.312 121.353 119.950 0.151 0.000 2.404 231 F HA 0.436 4.959 4.527 -0.007 0.000 0.339 231 F C 0.485 176.378 175.800 0.155 0.000 1.105 231 F CA -0.626 57.455 58.000 0.134 0.000 1.087 231 F CB 1.648 40.689 39.000 0.068 0.000 1.143 231 F HN 0.283 nan 8.300 nan 0.000 0.491 232 S N 2.330 118.219 115.700 0.316 0.000 2.474 232 S HA 0.609 5.074 4.470 -0.008 0.000 0.321 232 S C -0.641 174.067 174.600 0.181 0.000 1.080 232 S CA -0.245 58.084 58.200 0.215 0.000 1.106 232 S CB 0.830 64.129 63.200 0.164 0.000 0.984 232 S HN 0.780 nan 8.310 nan 0.000 0.464 233 T N 3.138 117.773 114.554 0.135 0.000 2.982 233 T HA 0.443 4.788 4.350 -0.008 0.000 0.321 233 T C -1.324 173.412 174.700 0.060 0.000 1.229 233 T CA -0.730 61.430 62.100 0.102 0.000 1.044 233 T CB 1.242 70.171 68.868 0.102 0.000 1.184 233 T HN 0.778 nan 8.240 nan 0.000 0.477 234 D N 2.633 123.059 120.400 0.043 0.000 2.398 234 D HA 0.496 5.132 4.640 -0.008 0.000 0.247 234 D C 1.595 177.908 176.300 0.021 0.000 1.227 234 D CA -0.012 54.005 54.000 0.028 0.000 0.980 234 D CB 0.435 41.248 40.800 0.021 0.000 1.106 234 D HN 0.569 nan 8.370 nan 0.000 0.493 235 A N 0.786 123.614 122.820 0.013 0.000 1.908 235 A HA -0.257 4.059 4.320 -0.008 0.000 0.218 235 A C 1.866 179.451 177.584 0.002 0.000 1.181 235 A CA 1.551 53.590 52.037 0.003 0.000 0.627 235 A CB -0.833 18.166 19.000 -0.001 0.000 0.818 235 A HN 0.611 nan 8.150 nan 0.000 0.445 236 N N 0.593 119.298 118.700 0.008 0.000 2.120 236 N HA -0.119 4.617 4.740 -0.008 0.000 0.188 236 N C 1.014 176.533 175.510 0.014 0.000 1.024 236 N CA 1.611 54.666 53.050 0.010 0.000 0.852 236 N CB -0.492 38.003 38.487 0.013 0.000 1.003 236 N HN 0.435 nan 8.380 nan 0.000 0.424 237 D N 0.637 121.050 120.400 0.021 0.000 2.224 237 D HA -0.036 4.600 4.640 -0.008 0.000 0.205 237 D C 2.045 178.354 176.300 0.015 0.000 0.965 237 D CA 0.048 54.065 54.000 0.028 0.000 0.852 237 D CB -0.152 40.676 40.800 0.046 0.000 0.947 237 D HN 0.194 nan 8.370 nan 0.000 0.494 238 L N 0.315 121.541 121.223 0.005 0.000 2.083 238 L HA -0.195 4.141 4.340 -0.008 0.000 0.209 238 L C 2.287 179.150 176.870 -0.011 0.000 1.083 238 L CA 1.222 56.050 54.840 -0.020 0.000 0.752 238 L CB -0.220 41.826 42.059 -0.023 0.000 0.899 238 L HN -0.062 nan 8.230 nan 0.000 0.433 239 S N -0.210 115.491 115.700 0.002 0.000 2.353 239 S HA -0.262 4.203 4.470 -0.008 0.000 0.222 239 S C 2.042 176.682 174.600 0.067 0.000 1.035 239 S CA 1.769 59.987 58.200 0.031 0.000 1.025 239 S CB -0.214 62.995 63.200 0.016 0.000 0.902 239 S HN 0.474 nan 8.310 nan 0.000 0.440 240 K N 0.339 120.759 120.400 0.034 0.000 2.103 240 K HA -0.051 4.264 4.320 -0.008 0.000 0.207 240 K C 2.079 178.685 176.600 0.008 0.000 1.048 240 K CA 1.669 57.971 56.287 0.025 0.000 0.930 240 K CB -0.394 32.119 32.500 0.022 0.000 0.716 240 K HN 0.469 nan 8.250 nan 0.000 0.444 241 I N 0.146 120.708 120.570 -0.014 0.000 2.179 241 I HA -0.297 3.868 4.170 -0.008 0.000 0.242 241 I C 2.565 178.637 176.117 -0.074 0.000 1.088 241 I CA 1.439 62.691 61.300 -0.081 0.000 1.357 241 I CB -0.412 37.459 38.000 -0.216 0.000 1.051 241 I HN 0.244 nan 8.210 nan 0.000 0.409 242 H N 0.934 119.932 119.070 -0.120 0.000 2.319 242 H HA -0.175 4.376 4.556 -0.008 0.000 0.297 242 H C 2.352 177.653 175.328 -0.045 0.000 1.097 242 H CA 2.293 58.287 56.048 -0.091 0.000 1.285 242 H CB -0.086 29.630 29.762 -0.075 0.000 1.368 242 H HN 0.143 nan 8.280 nan 0.000 0.495 243 S N -0.165 115.471 115.700 -0.107 0.000 2.368 243 S HA -0.115 4.350 4.470 -0.008 0.000 0.225 243 S C 2.322 176.848 174.600 -0.124 0.000 1.030 243 S CA 1.384 59.503 58.200 -0.135 0.000 0.999 243 S CB -0.239 62.950 63.200 -0.019 0.000 0.844 243 S HN 0.410 nan 8.310 nan 0.000 0.459 244 I N 1.334 121.860 120.570 -0.074 0.000 2.179 244 I HA -0.173 3.992 4.170 -0.008 0.000 0.242 244 I C 2.071 178.167 176.117 -0.036 0.000 1.088 244 I CA 1.088 62.361 61.300 -0.046 0.000 1.357 244 I CB -0.385 37.606 38.000 -0.015 0.000 1.051 244 I HN 0.230 nan 8.210 nan 0.000 0.409 245 L N 0.131 121.338 121.223 -0.026 0.000 2.046 245 L HA -0.226 4.109 4.340 -0.008 0.000 0.208 245 L C 2.196 179.127 176.870 0.102 0.000 1.077 245 L CA 1.244 56.145 54.840 0.102 0.000 0.747 245 L CB -0.759 41.339 42.059 0.065 0.000 0.896 245 L HN 0.245 nan 8.230 nan 0.000 0.432 246 D N -0.071 120.277 120.400 -0.086 0.000 2.104 246 D HA -0.227 4.408 4.640 -0.008 0.000 0.194 246 D C 1.949 178.225 176.300 -0.040 0.000 0.994 246 D CA 1.146 55.090 54.000 -0.093 0.000 0.830 246 D CB -0.393 40.255 40.800 -0.253 0.000 0.959 246 D HN 0.285 nan 8.370 nan 0.000 0.452 247 N N 0.517 119.177 118.700 -0.068 0.000 2.166 247 N HA -0.209 4.526 4.740 -0.008 0.000 0.186 247 N C 1.610 177.065 175.510 -0.092 0.000 1.019 247 N CA 1.064 54.075 53.050 -0.064 0.000 0.856 247 N CB 0.180 38.630 38.487 -0.063 0.000 0.993 247 N HN 0.057 nan 8.380 nan 0.000 0.426 248 E N -0.413 119.706 120.200 -0.134 0.000 2.112 248 E HA -0.025 4.320 4.350 -0.008 0.000 0.190 248 E C 0.774 177.073 176.600 -0.500 0.000 0.979 248 E CA 1.184 57.377 56.400 -0.346 0.000 0.814 248 E CB -0.119 29.289 29.700 -0.486 0.000 0.762 248 E HN 0.374 nan 8.360 nan 0.000 0.460 249 F N -0.485 119.453 119.950 -0.020 0.000 2.678 249 F HA 0.396 4.919 4.527 -0.008 0.000 0.305 249 F C -0.061 175.726 175.800 -0.021 0.000 1.090 249 F CA -0.406 57.588 58.000 -0.010 0.000 1.272 249 F CB 0.340 39.338 39.000 -0.005 0.000 1.060 249 F HN -0.133 nan 8.300 nan 0.000 0.576 250 N N 0.000 118.751 118.700 0.086 0.000 1.763 250 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 250 N CA 0.000 53.075 53.050 0.042 0.000 0.885 250 N CB 0.000 38.507 38.487 0.032 0.000 1.341 250 N HN 0.000 nan 8.380 nan 0.000 0.667