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_I 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 3.959 3.960 -0.001 0.000 0.244 119 G C 0.000 174.752 174.900 -0.246 0.000 0.946 119 G CA 0.000 45.009 45.100 -0.152 0.000 0.502 120 I N 3.346 123.711 120.570 -0.343 0.000 2.587 120 I HA 0.234 4.403 4.170 -0.001 0.000 0.284 120 I C -0.331 175.656 176.117 -0.217 0.000 1.134 120 I CA -0.431 60.608 61.300 -0.435 0.000 1.410 120 I CB 0.677 38.415 38.000 -0.437 0.000 1.392 120 I HN 0.161 nan 8.210 nan 0.000 0.545 121 D N 8.276 128.592 120.400 -0.140 0.000 2.312 121 D HA 0.332 4.971 4.640 -0.001 0.000 0.248 121 D C -2.075 174.140 176.300 -0.142 0.000 1.086 121 D CA -1.125 52.792 54.000 -0.139 0.000 0.948 121 D CB 0.504 41.187 40.800 -0.195 0.000 1.162 121 D HN 0.222 nan 8.370 nan 0.000 0.446 122 P HA 0.128 nan 4.420 nan 0.000 0.273 122 P C -0.493 176.674 177.300 -0.222 0.000 1.250 122 P CA -0.262 62.706 63.100 -0.219 0.000 0.793 122 P CB 0.331 31.997 31.700 -0.057 0.000 1.011 123 F N -0.712 119.328 119.950 0.150 0.000 2.420 123 F HA 0.355 4.882 4.527 -0.001 0.000 0.352 123 F C 1.239 176.992 175.800 -0.078 0.000 1.108 123 F CA -0.023 57.992 58.000 0.024 0.000 1.162 123 F CB 0.198 39.187 39.000 -0.019 0.000 1.118 123 F HN 0.003 nan 8.300 nan 0.000 0.510 124 T N 4.657 119.188 114.554 -0.038 0.000 2.797 124 T HA 0.570 4.920 4.350 -0.001 0.000 0.279 124 T C -0.840 173.756 174.700 -0.173 0.000 0.991 124 T CA -0.454 61.642 62.100 -0.006 0.000 0.979 124 T CB 0.213 69.082 68.868 0.002 0.000 0.943 124 T HN 0.247 nan 8.240 nan 0.000 0.444 125 F N 3.238 123.251 119.950 0.105 0.000 2.410 125 F HA 0.363 4.889 4.527 -0.002 0.000 0.349 125 F C 1.737 177.577 175.800 0.066 0.000 1.117 125 F CA -0.746 57.306 58.000 0.087 0.000 1.104 125 F CB 1.168 40.218 39.000 0.084 0.000 1.122 125 F HN 0.594 nan 8.300 nan 0.000 0.483 126 E N 1.942 122.244 120.200 0.170 0.000 2.012 126 E HA -0.211 4.138 4.350 -0.001 0.000 0.197 126 E C 0.388 177.061 176.600 0.121 0.000 1.007 126 E CA 1.280 57.745 56.400 0.109 0.000 0.816 126 E CB -0.344 29.402 29.700 0.077 0.000 0.762 126 E HN 0.702 nan 8.360 nan 0.000 0.451 127 N N -1.033 117.749 118.700 0.137 0.000 2.509 127 N HA 0.268 5.007 4.740 -0.001 0.000 0.287 127 N C 0.274 175.861 175.510 0.127 0.000 1.121 127 N CA 0.444 53.563 53.050 0.115 0.000 0.977 127 N CB 1.516 40.060 38.487 0.095 0.000 1.167 127 N HN -0.047 nan 8.380 nan 0.000 0.476 128 A N 1.024 123.904 122.820 0.101 0.000 2.067 128 A HA -0.078 4.241 4.320 -0.001 0.000 0.219 128 A C 1.573 179.201 177.584 0.073 0.000 1.158 128 A CA 1.661 53.753 52.037 0.092 0.000 0.661 128 A CB -0.966 18.083 19.000 0.083 0.000 0.801 128 A HN 0.899 nan 8.150 nan 0.000 0.452 129 T N -2.647 111.957 114.554 0.083 0.000 3.085 129 T HA 0.312 4.661 4.350 -0.001 0.000 0.264 129 T C 0.494 175.275 174.700 0.135 0.000 1.019 129 T CA 0.443 62.598 62.100 0.092 0.000 0.910 129 T CB -0.473 68.468 68.868 0.122 0.000 1.059 129 T HN 0.487 nan 8.240 nan 0.000 0.542 130 S N 1.611 117.377 115.700 0.110 0.000 2.565 130 S HA 0.461 4.931 4.470 -0.001 0.000 0.290 130 S C 0.093 174.712 174.600 0.031 0.000 1.150 130 S CA -0.580 57.707 58.200 0.144 0.000 1.058 130 S CB 1.448 64.751 63.200 0.171 0.000 1.032 130 S HN 0.336 nan 8.310 nan 0.000 0.510 131 D N 1.057 121.487 120.400 0.049 0.000 2.525 131 D HA 0.238 4.877 4.640 -0.001 0.000 0.229 131 D C 0.399 176.832 176.300 0.222 0.000 1.202 131 D CA -0.422 53.537 54.000 -0.069 0.000 0.828 131 D CB -0.213 40.529 40.800 -0.096 0.000 1.008 131 D HN 0.642 nan 8.370 nan 0.000 0.493 132 A N 0.931 123.921 122.820 0.284 0.000 2.404 132 A HA 0.395 4.714 4.320 -0.001 0.000 0.273 132 A C 0.355 178.118 177.584 0.298 0.000 1.144 132 A CA -0.431 51.753 52.037 0.247 0.000 0.806 132 A CB 0.017 19.121 19.000 0.174 0.000 1.080 132 A HN 0.385 nan 8.150 nan 0.000 0.509 133 I N 4.050 124.732 120.570 0.188 0.000 2.301 133 I HA 0.035 4.205 4.170 -0.001 0.000 0.292 133 I C 0.829 176.956 176.117 0.017 0.000 1.046 133 I CA -0.081 61.253 61.300 0.056 0.000 1.282 133 I CB 0.325 38.345 38.000 0.034 0.000 1.409 133 I HN 0.798 nan 8.210 nan 0.000 0.484 134 N N 3.614 122.301 118.700 -0.022 0.000 2.178 134 N HA -0.142 4.598 4.740 -0.001 0.000 0.217 134 N C 1.000 176.504 175.510 -0.010 0.000 1.342 134 N CA -0.021 53.023 53.050 -0.010 0.000 0.884 134 N CB 0.493 38.965 38.487 -0.024 0.000 1.105 134 N HN 0.557 nan 8.380 nan 0.000 0.444 135 Q N 0.601 120.402 119.800 0.000 0.000 2.096 135 Q HA -0.096 4.243 4.340 -0.001 0.000 0.197 135 Q C 0.638 176.637 176.000 -0.001 0.000 0.964 135 Q CA 1.710 57.515 55.803 0.004 0.000 0.838 135 Q CB 0.047 28.791 28.738 0.010 0.000 0.906 135 Q HN 0.539 nan 8.270 nan 0.000 0.444 136 D N 0.304 120.703 120.400 -0.001 0.000 2.149 136 D HA -0.130 4.509 4.640 -0.001 0.000 0.201 136 D C 1.955 178.274 176.300 0.032 0.000 0.972 136 D CA 1.642 55.646 54.000 0.007 0.000 0.835 136 D CB -0.318 40.479 40.800 -0.005 0.000 0.966 136 D HN 0.586 nan 8.370 nan 0.000 0.476 137 M N -1.027 118.583 119.600 0.016 0.000 2.175 137 M HA -0.039 4.440 4.480 -0.001 0.000 0.264 137 M C 2.004 178.299 176.300 -0.007 0.000 1.063 137 M CA 1.208 56.541 55.300 0.056 0.000 1.119 137 M CB -0.143 32.433 32.600 -0.040 0.000 1.377 137 M HN -0.224 nan 8.290 nan 0.000 0.415 138 M N 0.846 120.410 119.600 -0.059 0.000 2.149 138 M HA -0.107 4.373 4.480 -0.001 0.000 0.261 138 M C 2.210 178.401 176.300 -0.182 0.000 1.064 138 M CA 1.693 56.924 55.300 -0.115 0.000 1.102 138 M CB -1.024 31.550 32.600 -0.044 0.000 1.369 138 M HN 0.471 nan 8.290 nan 0.000 0.408 139 L N -1.704 119.470 121.223 -0.083 0.000 2.093 139 L HA -0.241 4.098 4.340 -0.001 0.000 0.208 139 L C 2.494 179.357 176.870 -0.012 0.000 1.085 139 L CA 1.114 55.907 54.840 -0.077 0.000 0.755 139 L CB -0.696 41.359 42.059 -0.007 0.000 0.904 139 L HN 0.189 nan 8.230 nan 0.000 0.435 140 Y N 0.437 120.710 120.300 -0.046 0.000 2.220 140 Y HA -0.151 4.398 4.550 -0.001 0.000 0.291 140 Y C 2.296 178.268 175.900 0.120 0.000 1.129 140 Y CA 1.151 59.299 58.100 0.079 0.000 1.161 140 Y CB -0.137 38.428 38.460 0.174 0.000 0.997 140 Y HN 0.020 nan 8.280 nan 0.000 0.522 141 I N 0.219 120.708 120.570 -0.136 0.000 2.226 141 I HA -0.296 3.874 4.170 -0.001 0.000 0.245 141 I C 2.499 178.423 176.117 -0.322 0.000 1.100 141 I CA 1.899 62.972 61.300 -0.380 0.000 1.374 141 I CB -0.496 37.132 38.000 -0.620 0.000 1.057 141 I HN 0.290 nan 8.210 nan 0.000 0.413 142 E N 1.414 121.337 120.200 -0.462 0.000 2.118 142 E HA -0.286 4.063 4.350 -0.001 0.000 0.195 142 E C 2.359 178.814 176.600 -0.242 0.000 0.992 142 E CA 1.225 57.290 56.400 -0.558 0.000 0.804 142 E CB 0.017 29.171 29.700 -0.910 0.000 0.741 142 E HN 0.337 nan 8.360 nan 0.000 0.458 143 R N 0.186 120.577 120.500 -0.182 0.000 2.070 143 R HA -0.140 4.199 4.340 -0.001 0.000 0.232 143 R C 2.443 178.691 176.300 -0.086 0.000 1.138 143 R CA 1.725 57.754 56.100 -0.119 0.000 0.936 143 R CB -0.222 30.031 30.300 -0.079 0.000 0.839 143 R HN 0.243 nan 8.270 nan 0.000 0.429 144 I N 1.001 121.516 120.570 -0.092 0.000 2.248 144 I HA -0.279 3.891 4.170 -0.001 0.000 0.248 144 I C 2.452 178.593 176.117 0.039 0.000 1.107 144 I CA 1.671 62.982 61.300 0.019 0.000 1.373 144 I CB -1.449 36.591 38.000 0.066 0.000 1.055 144 I HN 0.319 nan 8.210 nan 0.000 0.418 145 A N 0.541 123.355 122.820 -0.010 0.000 1.972 145 A HA -0.178 4.141 4.320 -0.001 0.000 0.219 145 A C 2.298 179.902 177.584 0.033 0.000 1.169 145 A CA 1.272 53.320 52.037 0.018 0.000 0.635 145 A CB -0.296 18.717 19.000 0.022 0.000 0.810 145 A HN 0.253 nan 8.150 nan 0.000 0.446 146 K N -0.353 120.053 120.400 0.010 0.000 2.025 146 K HA -0.041 4.278 4.320 -0.001 0.000 0.207 146 K C 1.785 178.399 176.600 0.024 0.000 1.049 146 K CA 1.169 57.464 56.287 0.012 0.000 0.933 146 K CB -0.658 31.832 32.500 -0.016 0.000 0.714 146 K HN 0.489 nan 8.250 nan 0.000 0.438 147 I N 1.469 122.059 120.570 0.033 0.000 2.127 147 I HA -0.275 3.894 4.170 -0.001 0.000 0.241 147 I C 2.315 178.496 176.117 0.105 0.000 1.075 147 I CA 1.206 62.549 61.300 0.071 0.000 1.334 147 I CB -0.339 37.742 38.000 0.135 0.000 1.040 147 I HN 0.034 nan 8.210 nan 0.000 0.405 148 I N -0.138 120.507 120.570 0.125 0.000 2.248 148 I HA -0.366 3.803 4.170 -0.001 0.000 0.248 148 I C 2.408 178.583 176.117 0.097 0.000 1.107 148 I CA 1.502 62.887 61.300 0.141 0.000 1.373 148 I CB -0.438 37.628 38.000 0.110 0.000 1.055 148 I HN 0.349 nan 8.210 nan 0.000 0.418 149 Q N 0.451 120.291 119.800 0.067 0.000 2.291 149 Q HA -0.178 4.161 4.340 -0.001 0.000 0.205 149 Q C 1.791 177.819 176.000 0.046 0.000 0.970 149 Q CA 1.016 56.849 55.803 0.049 0.000 0.876 149 Q CB -0.028 28.733 28.738 0.038 0.000 0.935 149 Q HN 0.489 nan 8.270 nan 0.000 0.455 150 K N 0.009 120.438 120.400 0.049 0.000 2.459 150 K HA 0.091 4.410 4.320 -0.001 0.000 0.193 150 K C 0.163 176.792 176.600 0.049 0.000 1.030 150 K CA 0.098 56.409 56.287 0.040 0.000 1.026 150 K CB 0.255 32.772 32.500 0.028 0.000 0.809 150 K HN 0.120 nan 8.250 nan 0.000 0.504 151 L N 1.754 123.020 121.223 0.071 0.000 2.421 151 L HA 0.264 4.603 4.340 -0.001 0.000 0.263 151 L C -2.108 174.807 176.870 0.076 0.000 1.122 151 L CA -2.492 52.397 54.840 0.080 0.000 0.804 151 L CB -0.047 42.091 42.059 0.131 0.000 1.150 151 L HN -0.212 nan 8.230 nan 0.000 0.457 152 P HA -0.071 nan 4.420 nan 0.000 0.264 152 P C 0.087 177.444 177.300 0.095 0.000 1.179 152 P CA 0.039 63.183 63.100 0.072 0.000 0.763 152 P CB 0.417 32.157 31.700 0.068 0.000 0.806 153 K N 3.605 124.056 120.400 0.085 0.000 2.283 153 K HA -0.118 4.201 4.320 -0.001 0.000 0.202 153 K C 1.097 177.788 176.600 0.151 0.000 1.048 153 K CA 1.239 57.584 56.287 0.095 0.000 0.948 153 K CB -0.040 32.504 32.500 0.075 0.000 0.742 153 K HN 0.264 nan 8.250 nan 0.000 0.458 154 R N 1.003 121.591 120.500 0.148 0.000 2.310 154 R HA 0.146 4.485 4.340 -0.001 0.000 0.202 154 R C -0.307 176.124 176.300 0.219 0.000 0.933 154 R CA -0.161 56.039 56.100 0.166 0.000 1.054 154 R CB 0.468 30.819 30.300 0.086 0.000 0.985 154 R HN -0.022 nan 8.270 nan 0.000 0.489 155 V N 2.078 122.136 119.914 0.240 0.000 2.432 155 V HA 0.082 4.202 4.120 -0.001 0.000 0.271 155 V C 0.351 176.667 176.094 0.370 0.000 1.046 155 V CA -0.116 62.347 62.300 0.272 0.000 0.945 155 V CB 0.757 32.725 31.823 0.240 0.000 0.992 155 V HN 0.251 nan 8.190 nan 0.000 0.471 156 H N 4.656 123.801 119.070 0.125 0.000 2.567 156 H HA 0.568 5.123 4.556 -0.001 0.000 0.345 156 H C -0.915 174.463 175.328 0.084 0.000 1.169 156 H CA -1.029 55.077 56.048 0.096 0.000 1.227 156 H CB 2.400 32.210 29.762 0.080 0.000 1.607 156 H HN 0.350 nan 8.280 nan 0.000 0.534 157 I N 2.383 123.016 120.570 0.105 0.000 2.418 157 I HA 0.092 4.261 4.170 -0.001 0.000 0.287 157 I C -0.006 176.145 176.117 0.056 0.000 1.008 157 I CA -0.390 60.904 61.300 -0.009 0.000 1.104 157 I CB 1.334 39.289 38.000 -0.075 0.000 1.264 157 I HN 0.565 nan 8.210 nan 0.000 0.438 158 N N 6.221 124.970 118.700 0.081 0.000 2.424 158 N HA 0.395 5.135 4.740 -0.001 0.000 0.271 158 N C -1.300 174.295 175.510 0.142 0.000 0.985 158 N CA -0.328 52.794 53.050 0.120 0.000 0.921 158 N CB 2.148 40.708 38.487 0.122 0.000 1.149 158 N HN 0.264 nan 8.380 nan 0.000 0.492 159 V N 4.450 124.467 119.914 0.171 0.000 2.385 159 V HA 0.394 4.513 4.120 -0.001 0.000 0.269 159 V C 0.367 176.588 176.094 0.213 0.000 1.043 159 V CA -0.465 61.961 62.300 0.210 0.000 0.906 159 V CB 0.564 32.518 31.823 0.219 0.000 0.995 159 V HN 0.567 nan 8.190 nan 0.000 0.467 160 R N 3.112 123.730 120.500 0.198 0.000 2.445 160 R HA 0.689 5.029 4.340 -0.001 0.000 0.308 160 R C 0.171 176.451 176.300 -0.033 0.000 0.961 160 R CA -0.462 55.670 56.100 0.054 0.000 0.862 160 R CB 2.199 32.450 30.300 -0.082 0.000 1.144 160 R HN 0.865 nan 8.270 nan 0.000 0.447 161 G N 2.505 111.172 108.800 -0.221 0.000 2.415 161 G HA2 0.674 4.633 3.960 -0.001 0.000 0.327 161 G HA3 0.674 4.633 3.960 -0.001 0.000 0.327 161 G C -1.105 173.466 174.900 -0.548 0.000 1.182 161 G CA -0.314 44.667 45.100 -0.198 0.000 0.924 161 G HN 0.345 nan 8.290 nan 0.000 0.470 162 F N -0.035 119.957 119.950 0.071 0.000 2.613 162 F HA 0.727 5.254 4.527 -0.000 0.000 0.314 162 F C 0.543 176.336 175.800 -0.011 0.000 1.075 162 F CA -0.714 57.306 58.000 0.034 0.000 0.945 162 F CB 2.871 41.892 39.000 0.035 0.000 1.310 162 F HN 0.668 nan 8.300 nan 0.000 0.467 163 T N -2.629 112.018 114.554 0.155 0.000 2.864 163 T HA 0.584 4.934 4.350 -0.001 0.000 0.289 163 T C -0.794 173.937 174.700 0.052 0.000 1.082 163 T CA -0.829 61.324 62.100 0.087 0.000 1.009 163 T CB 1.991 70.919 68.868 0.101 0.000 1.234 163 T HN 0.539 nan 8.240 nan 0.000 0.526 164 D N 0.144 120.570 120.400 0.044 0.000 2.430 164 D HA 0.223 4.862 4.640 -0.001 0.000 0.285 164 D C 0.313 176.555 176.300 -0.097 0.000 1.210 164 D CA -0.155 53.843 54.000 -0.004 0.000 1.080 164 D CB -0.207 40.609 40.800 0.028 0.000 1.134 164 D HN 0.681 nan 8.370 nan 0.000 0.562 165 D N -2.421 117.932 120.400 -0.078 0.000 2.501 165 D HA 0.070 4.710 4.640 -0.001 0.000 0.226 165 D C -0.151 176.188 176.300 0.065 0.000 1.198 165 D CA -0.411 53.513 54.000 -0.127 0.000 0.830 165 D CB -0.843 39.891 40.800 -0.110 0.000 1.014 165 D HN 0.362 nan 8.370 nan 0.000 0.496 166 T N -1.042 113.591 114.554 0.131 0.000 2.888 166 T HA 0.297 4.647 4.350 -0.001 0.000 0.301 166 T C -2.255 172.553 174.700 0.181 0.000 1.001 166 T CA -1.462 60.716 62.100 0.130 0.000 1.147 166 T CB 0.587 69.515 68.868 0.099 0.000 0.931 166 T HN -0.156 nan 8.240 nan 0.000 0.541 167 P HA 0.006 nan 4.420 nan 0.000 0.261 167 P C -0.357 176.972 177.300 0.049 0.000 1.158 167 P CA 0.219 63.373 63.100 0.091 0.000 0.758 167 P CB 0.189 31.925 31.700 0.060 0.000 0.763 168 L N 4.238 125.458 121.223 -0.006 0.000 2.312 168 L HA 0.338 4.677 4.340 -0.001 0.000 0.287 168 L C 0.033 176.906 176.870 0.005 0.000 1.091 168 L CA -0.292 54.531 54.840 -0.030 0.000 0.846 168 L CB 0.163 42.156 42.059 -0.110 0.000 1.219 168 L HN 0.115 nan 8.230 nan 0.000 0.439 169 V N 1.386 121.310 119.914 0.017 0.000 3.087 169 V HA 0.526 4.645 4.120 -0.001 0.000 0.306 169 V C 0.403 176.504 176.094 0.011 0.000 1.187 169 V CA -0.872 61.435 62.300 0.012 0.000 0.999 169 V CB 1.585 33.418 31.823 0.016 0.000 1.049 169 V HN 0.641 nan 8.190 nan 0.000 0.431 170 K N 0.159 120.559 120.400 -0.000 0.000 3.148 170 K HA -0.138 4.182 4.320 -0.001 0.000 0.267 170 K C 0.064 176.658 176.600 -0.011 0.000 0.996 170 K CA 1.596 57.880 56.287 -0.006 0.000 0.737 170 K CB -2.655 29.848 32.500 0.004 0.000 1.308 170 K HN 1.142 nan 8.250 nan 0.000 0.470 171 T N -1.824 112.713 114.554 -0.029 0.000 2.894 171 T HA 0.536 4.885 4.350 -0.001 0.000 0.309 171 T C 0.856 175.457 174.700 -0.166 0.000 1.208 171 T CA -0.332 61.734 62.100 -0.057 0.000 1.016 171 T CB 1.732 70.630 68.868 0.049 0.000 1.192 171 T HN 0.399 nan 8.240 nan 0.000 0.491 172 R N 0.249 120.513 120.500 -0.393 0.000 2.189 172 R HA 0.082 4.421 4.340 -0.001 0.000 0.223 172 R C -0.332 175.686 176.300 -0.471 0.000 1.092 172 R CA 0.990 56.780 56.100 -0.517 0.000 0.989 172 R CB -0.097 29.750 30.300 -0.755 0.000 0.876 172 R HN 0.543 nan 8.270 nan 0.000 0.457 173 F N 0.442 120.367 119.950 -0.042 0.000 2.420 173 F HA 0.221 4.747 4.527 -0.001 0.000 0.352 173 F C 1.037 176.798 175.800 -0.065 0.000 1.108 173 F CA -0.712 57.256 58.000 -0.054 0.000 1.162 173 F CB 1.422 40.377 39.000 -0.075 0.000 1.118 173 F HN -0.308 nan 8.300 nan 0.000 0.510 174 K N 0.871 121.345 120.400 0.123 0.000 2.459 174 K HA 0.071 4.390 4.320 -0.001 0.000 0.193 174 K C -0.021 176.613 176.600 0.056 0.000 1.030 174 K CA 0.178 56.502 56.287 0.062 0.000 1.026 174 K CB 0.127 32.657 32.500 0.050 0.000 0.809 174 K HN 0.636 nan 8.250 nan 0.000 0.504 175 S N -2.143 113.595 115.700 0.062 0.000 2.615 175 S HA 0.280 4.749 4.470 -0.001 0.000 0.269 175 S C 0.191 174.749 174.600 -0.070 0.000 1.161 175 S CA -0.974 57.247 58.200 0.035 0.000 0.817 175 S CB 0.679 63.982 63.200 0.171 0.000 1.131 175 S HN 0.095 nan 8.310 nan 0.000 0.467 176 H N -0.329 118.723 119.070 -0.030 0.000 2.470 176 H HA 0.018 4.573 4.556 -0.001 0.000 0.289 176 H C 1.045 176.262 175.328 -0.183 0.000 1.033 176 H CA 1.510 57.473 56.048 -0.141 0.000 1.331 176 H CB -0.146 29.503 29.762 -0.187 0.000 1.414 176 H HN 0.632 nan 8.280 nan 0.000 0.545 177 Y N 1.647 121.980 120.300 0.056 0.000 2.128 177 Y HA -0.216 4.334 4.550 -0.001 0.000 0.284 177 Y C 2.747 178.619 175.900 -0.046 0.000 1.154 177 Y CA 1.437 59.529 58.100 -0.014 0.000 1.149 177 Y CB -0.298 38.151 38.460 -0.018 0.000 0.976 177 Y HN 0.220 nan 8.280 nan 0.000 0.505 178 E N -0.263 120.007 120.200 0.117 0.000 2.051 178 E HA -0.235 4.115 4.350 -0.001 0.000 0.192 178 E C 2.133 178.624 176.600 -0.183 0.000 0.991 178 E CA 1.157 57.595 56.400 0.064 0.000 0.799 178 E CB -0.341 29.465 29.700 0.176 0.000 0.748 178 E HN 0.286 nan 8.360 nan 0.000 0.449 179 L N 0.754 121.672 121.223 -0.509 0.000 2.012 179 L HA -0.144 4.196 4.340 -0.001 0.000 0.210 179 L C 2.147 178.711 176.870 -0.510 0.000 1.073 179 L CA 2.377 56.611 54.840 -1.010 0.000 0.748 179 L CB -0.787 40.756 42.059 -0.860 0.000 0.891 179 L HN 0.137 nan 8.230 nan 0.000 0.431 180 A N -0.851 121.810 122.820 -0.266 0.000 1.968 180 A HA 0.059 4.378 4.320 -0.001 0.000 0.217 180 A C 2.423 179.971 177.584 -0.059 0.000 1.169 180 A CA 1.388 53.324 52.037 -0.168 0.000 0.638 180 A CB -0.992 17.934 19.000 -0.124 0.000 0.812 180 A HN 0.572 nan 8.150 nan 0.000 0.446 181 A N 0.531 123.362 122.820 0.018 0.000 1.902 181 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 181 A C 1.980 179.640 177.584 0.127 0.000 1.181 181 A CA 1.612 53.761 52.037 0.187 0.000 0.623 181 A CB -0.680 18.448 19.000 0.214 0.000 0.818 181 A HN 0.639 nan 8.150 nan 0.000 0.443 182 N N -0.662 118.039 118.700 0.002 0.000 2.142 182 N HA -0.132 4.608 4.740 -0.001 0.000 0.186 182 N C 1.992 177.491 175.510 -0.018 0.000 1.023 182 N CA 1.208 54.273 53.050 0.024 0.000 0.852 182 N CB -0.207 38.300 38.487 0.034 0.000 0.998 182 N HN 0.480 nan 8.380 nan 0.000 0.424 183 R N 1.089 121.492 120.500 -0.161 0.000 2.080 183 R HA -0.075 4.264 4.340 -0.001 0.000 0.236 183 R C 2.410 178.731 176.300 0.034 0.000 1.137 183 R CA 1.528 57.500 56.100 -0.214 0.000 0.943 183 R CB -0.378 29.597 30.300 -0.542 0.000 0.846 183 R HN 0.175 nan 8.270 nan 0.000 0.431 184 A N 0.544 123.408 122.820 0.073 0.000 1.858 184 A HA -0.240 4.080 4.320 -0.001 0.000 0.216 184 A C 2.065 179.679 177.584 0.051 0.000 1.190 184 A CA 1.496 53.635 52.037 0.170 0.000 0.617 184 A CB -0.901 18.279 19.000 0.301 0.000 0.827 184 A HN 0.498 nan 8.150 nan 0.000 0.443 185 Y N 0.576 120.706 120.300 -0.284 0.000 2.128 185 Y HA -0.222 4.328 4.550 -0.001 0.000 0.284 185 Y C 2.449 178.176 175.900 -0.290 0.000 1.154 185 Y CA 2.195 59.898 58.100 -0.662 0.000 1.149 185 Y CB -0.427 37.490 38.460 -0.906 0.000 0.976 185 Y HN 0.262 nan 8.280 nan 0.000 0.505 186 R N -0.719 119.579 120.500 -0.335 0.000 2.092 186 R HA -0.101 4.238 4.340 -0.001 0.000 0.231 186 R C 2.257 178.421 176.300 -0.226 0.000 1.119 186 R CA 1.414 57.320 56.100 -0.323 0.000 0.970 186 R CB -0.491 29.768 30.300 -0.069 0.000 0.864 186 R HN 0.276 nan 8.270 nan 0.000 0.440 187 V N 1.270 121.121 119.914 -0.106 0.000 2.261 187 V HA -0.299 3.820 4.120 -0.001 0.000 0.246 187 V C 2.359 178.363 176.094 -0.150 0.000 1.047 187 V CA 1.971 64.194 62.300 -0.128 0.000 1.015 187 V CB -0.426 31.376 31.823 -0.034 0.000 0.642 187 V HN 0.397 nan 8.190 nan 0.000 0.446 188 M N -0.110 119.420 119.600 -0.117 0.000 2.144 188 M HA -0.288 4.191 4.480 -0.001 0.000 0.260 188 M C 2.281 178.488 176.300 -0.155 0.000 1.067 188 M CA 2.189 57.437 55.300 -0.087 0.000 1.095 188 M CB -0.284 32.303 32.600 -0.022 0.000 1.365 188 M HN 0.273 nan 8.290 nan 0.000 0.406 189 K N -0.436 119.781 120.400 -0.305 0.000 2.097 189 K HA -0.116 4.204 4.320 -0.001 0.000 0.206 189 K C 1.522 178.027 176.600 -0.158 0.000 1.049 189 K CA 1.532 57.634 56.287 -0.308 0.000 0.933 189 K CB 0.021 32.192 32.500 -0.549 0.000 0.717 189 K HN 0.328 nan 8.250 nan 0.000 0.442 190 V N 1.572 121.414 119.914 -0.119 0.000 2.379 190 V HA -0.216 3.903 4.120 -0.001 0.000 0.245 190 V C 2.276 178.427 176.094 0.095 0.000 1.044 190 V CA 1.347 63.652 62.300 0.009 0.000 1.036 190 V CB -0.377 31.433 31.823 -0.022 0.000 0.664 190 V HN 0.299 nan 8.190 nan 0.000 0.453 191 L N -0.446 120.774 121.223 -0.004 0.000 2.013 191 L HA -0.253 4.086 4.340 -0.001 0.000 0.212 191 L C 2.409 179.301 176.870 0.037 0.000 1.073 191 L CA 1.913 56.765 54.840 0.020 0.000 0.753 191 L CB -0.578 41.472 42.059 -0.015 0.000 0.890 191 L HN 0.268 nan 8.230 nan 0.000 0.432 192 I N -0.807 119.758 120.570 -0.007 0.000 2.179 192 I HA -0.329 3.841 4.170 -0.001 0.000 0.242 192 I C 2.678 178.776 176.117 -0.032 0.000 1.088 192 I CA 1.389 62.678 61.300 -0.019 0.000 1.357 192 I CB -0.297 37.681 38.000 -0.037 0.000 1.051 192 I HN 0.333 nan 8.210 nan 0.000 0.409 193 Q N -0.332 119.432 119.800 -0.060 0.000 2.124 193 Q HA -0.209 4.130 4.340 -0.001 0.000 0.202 193 Q C 1.515 177.372 176.000 -0.239 0.000 0.977 193 Q CA 1.590 57.302 55.803 -0.151 0.000 0.850 193 Q CB -0.089 28.532 28.738 -0.194 0.000 0.901 193 Q HN 0.552 nan 8.270 nan 0.000 0.429 194 Y N -1.114 119.155 120.300 -0.053 0.000 2.462 194 Y HA 0.128 4.677 4.550 -0.001 0.000 0.293 194 Y C 1.319 177.200 175.900 -0.032 0.000 1.195 194 Y CA 0.571 58.645 58.100 -0.043 0.000 1.276 194 Y CB 0.680 39.110 38.460 -0.051 0.000 1.082 194 Y HN 0.244 nan 8.280 nan 0.000 0.514 195 G N -1.038 107.790 108.800 0.047 0.000 2.231 195 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.206 195 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.206 195 G C -0.136 174.779 174.900 0.025 0.000 0.996 195 G CA -0.157 44.959 45.100 0.028 0.000 0.645 195 G HN 0.021 nan 8.290 nan 0.000 0.498 196 V N 2.171 122.103 119.914 0.030 0.000 2.529 196 V HA 0.277 4.396 4.120 -0.001 0.000 0.292 196 V C 0.994 177.088 176.094 0.001 0.000 1.028 196 V CA -0.131 62.179 62.300 0.017 0.000 1.074 196 V CB 1.139 32.972 31.823 0.018 0.000 0.958 196 V HN 0.505 nan 8.190 nan 0.000 0.481 197 N N 7.691 126.387 118.700 -0.006 0.000 2.447 197 N HA 0.078 4.818 4.740 -0.001 0.000 0.263 197 N C -1.516 173.979 175.510 -0.025 0.000 1.226 197 N CA -1.480 51.561 53.050 -0.015 0.000 0.906 197 N CB 1.316 39.791 38.487 -0.019 0.000 1.060 197 N HN 0.262 nan 8.380 nan 0.000 0.468 198 P HA -0.106 nan 4.420 nan 0.000 0.218 198 P C 0.885 178.176 177.300 -0.015 0.000 1.148 198 P CA 0.988 64.089 63.100 0.001 0.000 0.822 198 P CB 0.155 31.868 31.700 0.021 0.000 0.784 199 N N -0.167 118.516 118.700 -0.029 0.000 2.205 199 N HA -0.197 4.542 4.740 -0.001 0.000 0.186 199 N C 1.552 176.931 175.510 -0.218 0.000 1.015 199 N CA 1.289 54.312 53.050 -0.045 0.000 0.862 199 N CB -0.437 38.043 38.487 -0.011 0.000 0.986 199 N HN 0.203 nan 8.380 nan 0.000 0.429 200 Q N -0.943 118.674 119.800 -0.305 0.000 2.444 200 Q HA 0.167 4.507 4.340 -0.001 0.000 0.206 200 Q C -0.242 175.600 176.000 -0.264 0.000 0.948 200 Q CA 0.174 55.633 55.803 -0.573 0.000 0.946 200 Q CB 0.499 29.038 28.738 -0.331 0.000 1.027 200 Q HN 0.378 nan 8.270 nan 0.000 0.513 201 L N 0.156 121.326 121.223 -0.088 0.000 2.322 201 L HA 0.481 4.820 4.340 -0.001 0.000 0.269 201 L C -0.149 176.779 176.870 0.095 0.000 1.012 201 L CA -0.643 54.211 54.840 0.023 0.000 0.815 201 L CB 1.949 44.031 42.059 0.039 0.000 1.295 201 L HN -0.037 nan 8.230 nan 0.000 0.438 202 S N 0.467 116.251 115.700 0.140 0.000 2.615 202 S HA 0.749 5.219 4.470 -0.001 0.000 0.269 202 S C -1.110 173.642 174.600 0.255 0.000 1.161 202 S CA -0.849 57.458 58.200 0.179 0.000 0.817 202 S CB 1.913 65.168 63.200 0.093 0.000 1.131 202 S HN 0.464 nan 8.310 nan 0.000 0.467 203 F N -0.817 119.179 119.950 0.077 0.000 2.588 203 F HA 0.950 5.476 4.527 -0.002 0.000 0.314 203 F C -0.897 174.934 175.800 0.053 0.000 1.069 203 F CA -0.719 57.330 58.000 0.081 0.000 0.931 203 F CB 1.737 40.809 39.000 0.120 0.000 1.260 203 F HN 0.642 nan 8.300 nan 0.000 0.465 204 S N 1.122 116.835 115.700 0.021 0.000 2.540 204 S HA 0.596 5.065 4.470 -0.001 0.000 0.275 204 S C -1.316 173.290 174.600 0.011 0.000 1.123 204 S CA -0.902 57.233 58.200 -0.108 0.000 0.907 204 S CB 1.659 64.860 63.200 0.002 0.000 1.081 204 S HN 0.887 nan 8.310 nan 0.000 0.476 205 S N 0.844 116.489 115.700 -0.091 0.000 2.451 205 S HA 0.580 5.049 4.470 -0.001 0.000 0.301 205 S C -0.868 173.626 174.600 -0.177 0.000 1.116 205 S CA -0.416 57.761 58.200 -0.038 0.000 1.093 205 S CB 0.384 63.631 63.200 0.078 0.000 1.017 205 S HN 0.702 nan 8.310 nan 0.000 0.482 206 Y N 3.647 123.805 120.300 -0.237 0.000 2.481 206 Y HA 0.329 4.879 4.550 -0.001 0.000 0.247 206 Y C 1.741 177.487 175.900 -0.257 0.000 1.151 206 Y CA 0.332 58.325 58.100 -0.178 0.000 1.238 206 Y CB 0.360 38.580 38.460 -0.400 0.000 1.179 206 Y HN 1.092 nan 8.280 nan 0.000 0.524 207 G N 0.961 109.562 108.800 -0.331 0.000 2.574 207 G HA2 -0.397 3.562 3.960 -0.001 0.000 0.282 207 G HA3 -0.397 3.562 3.960 -0.001 0.000 0.282 207 G C 1.135 175.873 174.900 -0.270 0.000 1.257 207 G CA 0.526 45.250 45.100 -0.627 0.000 0.956 207 G HN 0.562 nan 8.290 nan 0.000 0.560 208 S N -0.080 115.412 115.700 -0.346 0.000 2.607 208 S HA 0.317 4.786 4.470 -0.001 0.000 0.224 208 S C 1.298 175.831 174.600 -0.113 0.000 0.969 208 S CA 1.431 59.475 58.200 -0.259 0.000 0.927 208 S CB -0.671 62.208 63.200 -0.535 0.000 0.772 208 S HN 2.002 nan 8.310 nan 0.000 0.533 209 T N 0.400 114.921 114.554 -0.055 0.000 2.788 209 T HA 0.272 4.621 4.350 -0.001 0.000 0.287 209 T C 0.318 175.124 174.700 0.177 0.000 1.007 209 T CA -0.449 61.689 62.100 0.063 0.000 1.005 209 T CB -0.132 68.802 68.868 0.111 0.000 1.012 209 T HN 0.418 nan 8.240 nan 0.000 0.530 210 N N 0.654 119.431 118.700 0.129 0.000 2.725 210 N HA -0.103 4.636 4.740 -0.001 0.000 0.251 210 N C -2.366 173.102 175.510 -0.069 0.000 1.031 210 N CA 0.330 53.421 53.050 0.069 0.000 0.720 210 N CB -1.250 37.327 38.487 0.150 0.000 0.930 210 N HN 0.659 nan 8.380 nan 0.000 0.543 211 P HA 0.104 nan 4.420 nan 0.000 0.269 211 P C 1.229 178.450 177.300 -0.132 0.000 1.209 211 P CA -0.225 62.815 63.100 -0.100 0.000 0.776 211 P CB 0.794 32.462 31.700 -0.053 0.000 0.876 212 I N 0.461 120.936 120.570 -0.158 0.000 2.406 212 I HA -0.074 4.096 4.170 -0.001 0.000 0.249 212 I C 1.335 177.405 176.117 -0.078 0.000 1.122 212 I CA 1.153 62.377 61.300 -0.127 0.000 1.431 212 I CB -0.140 37.783 38.000 -0.128 0.000 1.087 212 I HN 0.405 nan 8.210 nan 0.000 0.424 213 A N 0.395 123.178 122.820 -0.062 0.000 2.430 213 A HA 0.667 4.987 4.320 -0.001 0.000 0.300 213 A C -2.504 175.061 177.584 -0.033 0.000 1.124 213 A CA -1.497 50.515 52.037 -0.041 0.000 0.766 213 A CB 0.639 19.619 19.000 -0.033 0.000 1.328 213 A HN -0.160 nan 8.150 nan 0.000 0.424 214 P HA 0.117 nan 4.420 nan 0.000 0.269 214 P C -0.657 176.633 177.300 -0.016 0.000 1.215 214 P CA 0.024 63.112 63.100 -0.020 0.000 0.780 214 P CB 0.353 32.044 31.700 -0.015 0.000 0.898 215 N N 0.811 119.503 118.700 -0.015 0.000 2.758 215 N HA -0.006 4.733 4.740 -0.001 0.000 0.293 215 N C 0.703 176.211 175.510 -0.004 0.000 1.273 215 N CA -0.195 52.849 53.050 -0.009 0.000 1.022 215 N CB -0.109 38.369 38.487 -0.016 0.000 1.334 215 N HN 0.450 nan 8.380 nan 0.000 0.519 216 D N -1.285 119.113 120.400 -0.003 0.000 2.324 216 D HA -0.043 4.596 4.640 -0.001 0.000 0.212 216 D C 0.532 176.834 176.300 0.003 0.000 0.984 216 D CA 0.354 54.354 54.000 -0.001 0.000 0.885 216 D CB -0.049 40.749 40.800 -0.003 0.000 0.996 216 D HN 0.154 nan 8.370 nan 0.000 0.505 217 S N -0.495 115.207 115.700 0.002 0.000 2.532 217 S HA 0.358 4.827 4.470 -0.001 0.000 0.301 217 S C 0.789 175.394 174.600 0.009 0.000 1.083 217 S CA -0.823 57.380 58.200 0.005 0.000 1.025 217 S CB 2.226 65.427 63.200 0.002 0.000 1.056 217 S HN -0.039 nan 8.310 nan 0.000 0.494 218 L N 1.983 123.213 121.223 0.013 0.000 2.081 218 L HA -0.069 4.270 4.340 -0.001 0.000 0.212 218 L C 2.543 179.423 176.870 0.018 0.000 1.080 218 L CA 2.392 57.243 54.840 0.019 0.000 0.754 218 L CB -0.969 41.102 42.059 0.020 0.000 0.893 218 L HN 1.049 nan 8.230 nan 0.000 0.433 219 E N -1.365 118.842 120.200 0.011 0.000 2.072 219 E HA -0.210 4.139 4.350 -0.001 0.000 0.191 219 E C 1.886 178.489 176.600 0.005 0.000 0.985 219 E CA 1.072 57.477 56.400 0.008 0.000 0.801 219 E CB 0.021 29.723 29.700 0.002 0.000 0.750 219 E HN 0.507 nan 8.360 nan 0.000 0.452 220 N N 0.552 119.253 118.700 0.002 0.000 2.171 220 N HA -0.091 4.649 4.740 -0.001 0.000 0.184 220 N C 1.778 177.290 175.510 0.002 0.000 1.021 220 N CA 0.763 53.812 53.050 -0.003 0.000 0.854 220 N CB -0.228 38.255 38.487 -0.007 0.000 0.994 220 N HN 0.131 nan 8.380 nan 0.000 0.426 221 R N 0.153 120.659 120.500 0.010 0.000 2.103 221 R HA -0.059 4.280 4.340 -0.001 0.000 0.242 221 R C 1.835 178.156 176.300 0.035 0.000 1.142 221 R CA 1.282 57.394 56.100 0.020 0.000 0.960 221 R CB -0.082 30.234 30.300 0.026 0.000 0.858 221 R HN 0.187 nan 8.270 nan 0.000 0.439 222 M N 0.411 120.034 119.600 0.038 0.000 2.394 222 M HA -0.089 4.390 4.480 -0.001 0.000 0.264 222 M C 1.622 177.954 176.300 0.053 0.000 1.073 222 M CA 1.410 56.745 55.300 0.057 0.000 1.111 222 M CB -0.503 32.129 32.600 0.052 0.000 1.401 222 M HN 0.035 nan 8.290 nan 0.000 0.448 223 K N 0.193 120.607 120.400 0.024 0.000 2.280 223 K HA -0.108 4.211 4.320 -0.001 0.000 0.202 223 K C 1.477 178.081 176.600 0.005 0.000 1.047 223 K CA 0.853 57.144 56.287 0.005 0.000 0.942 223 K CB -0.145 32.344 32.500 -0.019 0.000 0.739 223 K HN 0.353 nan 8.250 nan 0.000 0.457 224 N N 0.915 119.626 118.700 0.018 0.000 2.395 224 N HA -0.041 4.698 4.740 -0.001 0.000 0.175 224 N C -0.157 175.414 175.510 0.102 0.000 1.029 224 N CA 0.492 53.553 53.050 0.018 0.000 0.897 224 N CB -0.001 38.490 38.487 0.006 0.000 0.991 224 N HN 0.176 nan 8.380 nan 0.000 0.441 225 N N 2.096 120.875 118.700 0.131 0.000 2.605 225 N HA 0.052 4.791 4.740 -0.001 0.000 0.258 225 N C -0.017 175.698 175.510 0.342 0.000 1.156 225 N CA -0.147 53.022 53.050 0.198 0.000 1.008 225 N CB 0.368 38.963 38.487 0.180 0.000 1.354 225 N HN 0.194 nan 8.380 nan 0.000 0.509 226 R N -0.014 120.720 120.500 0.391 0.000 2.747 226 R HA 0.521 4.860 4.340 -0.001 0.000 0.272 226 R C -2.139 174.511 176.300 0.583 0.000 1.032 226 R CA -0.649 55.748 56.100 0.494 0.000 0.896 226 R CB 0.578 31.033 30.300 0.258 0.000 1.253 226 R HN -0.000 nan 8.270 nan 0.000 0.461 227 V N 1.009 121.291 119.914 0.612 0.000 2.604 227 V HA 0.471 4.590 4.120 -0.001 0.000 0.305 227 V C -0.341 176.004 176.094 0.419 0.000 1.043 227 V CA -0.671 61.967 62.300 0.563 0.000 0.888 227 V CB 1.920 34.124 31.823 0.635 0.000 0.995 227 V HN 0.733 nan 8.190 nan 0.000 0.429 228 E N 3.845 124.299 120.200 0.424 0.000 2.244 228 E HA 0.578 4.927 4.350 -0.001 0.000 0.266 228 E C -1.315 175.471 176.600 0.311 0.000 0.914 228 E CA -0.870 55.716 56.400 0.310 0.000 0.794 228 E CB 2.406 32.361 29.700 0.425 0.000 1.210 228 E HN 0.358 nan 8.360 nan 0.000 0.414 229 I N 2.425 123.094 120.570 0.166 0.000 2.339 229 I HA 0.309 4.478 4.170 -0.001 0.000 0.290 229 I C -0.768 175.351 176.117 0.003 0.000 0.994 229 I CA -0.420 60.909 61.300 0.048 0.000 1.191 229 I CB 0.197 38.101 38.000 -0.160 0.000 1.343 229 I HN 0.423 nan 8.210 nan 0.000 0.458 230 F N 5.909 125.760 119.950 -0.165 0.000 2.444 230 F HA 0.477 5.003 4.527 -0.002 0.000 0.342 230 F C -0.003 175.683 175.800 -0.190 0.000 1.121 230 F CA -0.655 57.296 58.000 -0.081 0.000 0.997 230 F CB 1.257 40.271 39.000 0.024 0.000 1.130 230 F HN 0.166 nan 8.300 nan 0.000 0.454 231 F N 1.540 121.557 119.950 0.112 0.000 2.410 231 F HA 0.345 4.871 4.527 -0.002 0.000 0.348 231 F C 0.638 176.518 175.800 0.133 0.000 1.106 231 F CA -0.490 57.575 58.000 0.109 0.000 1.163 231 F CB 1.367 40.394 39.000 0.045 0.000 1.129 231 F HN 0.297 nan 8.300 nan 0.000 0.516 232 S N 2.725 118.599 115.700 0.289 0.000 2.438 232 S HA 0.572 5.041 4.470 -0.001 0.000 0.316 232 S C -0.522 174.188 174.600 0.183 0.000 1.084 232 S CA -0.245 58.079 58.200 0.206 0.000 1.107 232 S CB 0.703 63.999 63.200 0.161 0.000 0.981 232 S HN 0.767 nan 8.310 nan 0.000 0.466 233 T N 3.339 117.975 114.554 0.137 0.000 2.982 233 T HA 0.414 4.763 4.350 -0.001 0.000 0.321 233 T C -0.900 173.838 174.700 0.062 0.000 1.229 233 T CA -0.731 61.431 62.100 0.104 0.000 1.044 233 T CB 1.161 70.090 68.868 0.102 0.000 1.184 233 T HN 0.797 nan 8.240 nan 0.000 0.477 234 D N 2.961 123.388 120.400 0.045 0.000 2.346 234 D HA 0.423 5.062 4.640 -0.001 0.000 0.249 234 D C 1.533 177.847 176.300 0.023 0.000 1.308 234 D CA 0.161 54.179 54.000 0.030 0.000 0.987 234 D CB 0.147 40.961 40.800 0.023 0.000 1.114 234 D HN 0.555 nan 8.370 nan 0.000 0.529 235 A N -0.236 122.592 122.820 0.014 0.000 1.970 235 A HA -0.132 4.188 4.320 -0.001 0.000 0.216 235 A C 1.806 179.392 177.584 0.004 0.000 1.170 235 A CA 0.877 52.917 52.037 0.005 0.000 0.645 235 A CB -0.600 18.401 19.000 0.003 0.000 0.816 235 A HN 0.552 nan 8.150 nan 0.000 0.447 236 N N 0.451 119.157 118.700 0.010 0.000 2.376 236 N HA -0.064 4.675 4.740 -0.001 0.000 0.177 236 N C 0.546 176.064 175.510 0.014 0.000 1.024 236 N CA 1.190 54.246 53.050 0.011 0.000 0.893 236 N CB -0.247 38.247 38.487 0.012 0.000 0.980 236 N HN 0.388 nan 8.380 nan 0.000 0.439 237 D N 0.801 121.212 120.400 0.018 0.000 2.249 237 D HA -0.010 4.629 4.640 -0.001 0.000 0.205 237 D C 2.023 178.327 176.300 0.006 0.000 0.962 237 D CA 0.033 54.045 54.000 0.021 0.000 0.860 237 D CB -0.091 40.733 40.800 0.039 0.000 0.955 237 D HN 0.149 nan 8.370 nan 0.000 0.505 238 L N 0.809 122.031 121.223 -0.001 0.000 2.079 238 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 238 L C 1.917 178.773 176.870 -0.025 0.000 1.081 238 L CA 1.284 56.107 54.840 -0.028 0.000 0.752 238 L CB -0.147 41.894 42.059 -0.029 0.000 0.896 238 L HN -0.090 nan 8.230 nan 0.000 0.433 239 S N -0.544 115.156 115.700 0.000 0.000 2.402 239 S HA -0.183 4.286 4.470 -0.001 0.000 0.229 239 S C 1.877 176.504 174.600 0.046 0.000 1.021 239 S CA 1.388 59.611 58.200 0.038 0.000 0.974 239 S CB -0.185 63.032 63.200 0.029 0.000 0.800 239 S HN 0.394 nan 8.310 nan 0.000 0.484 240 K N 1.145 121.554 120.400 0.015 0.000 2.062 240 K HA 0.165 4.484 4.320 -0.001 0.000 0.205 240 K C 1.908 178.498 176.600 -0.016 0.000 1.051 240 K CA 0.846 57.136 56.287 0.004 0.000 0.941 240 K CB -0.284 32.221 32.500 0.008 0.000 0.719 240 K HN 0.287 nan 8.250 nan 0.000 0.440 241 I N 0.175 120.718 120.570 -0.046 0.000 2.163 241 I HA -0.331 3.839 4.170 -0.001 0.000 0.243 241 I C 2.398 178.459 176.117 -0.094 0.000 1.085 241 I CA 1.490 62.712 61.300 -0.129 0.000 1.347 241 I CB -0.427 37.393 38.000 -0.300 0.000 1.044 241 I HN 0.273 nan 8.210 nan 0.000 0.408 242 H N 1.435 120.410 119.070 -0.157 0.000 2.289 242 H HA -0.212 4.344 4.556 -0.002 0.000 0.296 242 H C 2.466 177.753 175.328 -0.068 0.000 1.091 242 H CA 2.223 58.198 56.048 -0.122 0.000 1.274 242 H CB -0.386 29.319 29.762 -0.095 0.000 1.364 242 H HN 0.401 nan 8.280 nan 0.000 0.490 243 S N -0.377 115.240 115.700 -0.138 0.000 2.368 243 S HA -0.131 4.338 4.470 -0.001 0.000 0.225 243 S C 2.412 176.947 174.600 -0.109 0.000 1.030 243 S CA 1.467 59.562 58.200 -0.175 0.000 0.999 243 S CB -0.704 62.446 63.200 -0.083 0.000 0.844 243 S HN 0.487 nan 8.310 nan 0.000 0.459 244 I N 1.217 121.751 120.570 -0.059 0.000 2.315 244 I HA -0.093 4.076 4.170 -0.001 0.000 0.248 244 I C 2.439 178.568 176.117 0.021 0.000 1.117 244 I CA 0.971 62.258 61.300 -0.021 0.000 1.404 244 I CB -0.333 37.664 38.000 -0.004 0.000 1.071 244 I HN 0.280 nan 8.210 nan 0.000 0.419 245 L N 0.249 121.486 121.223 0.023 0.000 2.056 245 L HA -0.215 4.124 4.340 -0.001 0.000 0.207 245 L C 1.837 178.806 176.870 0.165 0.000 1.078 245 L CA 1.388 56.318 54.840 0.149 0.000 0.749 245 L CB -0.598 41.487 42.059 0.043 0.000 0.901 245 L HN 0.205 nan 8.230 nan 0.000 0.433 246 D N -0.517 119.863 120.400 -0.033 0.000 2.310 246 D HA -0.157 4.482 4.640 -0.001 0.000 0.212 246 D C 1.824 178.114 176.300 -0.017 0.000 0.965 246 D CA 0.789 54.748 54.000 -0.068 0.000 0.879 246 D CB -0.154 40.481 40.800 -0.275 0.000 0.921 246 D HN 0.477 nan 8.370 nan 0.000 0.510 247 N N 0.452 119.143 118.700 -0.015 0.000 2.368 247 N HA -0.141 4.598 4.740 -0.001 0.000 0.178 247 N C 1.608 177.098 175.510 -0.033 0.000 1.021 247 N CA 0.552 53.588 53.050 -0.024 0.000 0.875 247 N CB 0.007 38.472 38.487 -0.038 0.000 1.020 247 N HN -0.075 nan 8.380 nan 0.000 0.433 248 E N 0.256 120.423 120.200 -0.056 0.000 2.347 248 E HA -0.022 4.327 4.350 -0.001 0.000 0.196 248 E C -0.374 175.971 176.600 -0.425 0.000 1.008 248 E CA 0.756 57.013 56.400 -0.239 0.000 0.852 248 E CB -0.250 29.261 29.700 -0.314 0.000 0.783 248 E HN 0.442 nan 8.360 nan 0.000 0.505 249 F N 0.782 120.731 119.950 -0.001 0.000 2.893 249 F HA 0.467 4.994 4.527 -0.001 0.000 0.340 249 F C -0.012 175.785 175.800 -0.005 0.000 1.300 249 F CA -0.553 57.454 58.000 0.011 0.000 1.227 249 F CB 0.245 39.259 39.000 0.023 0.000 1.044 249 F HN -0.163 nan 8.300 nan 0.000 0.512 250 N N 0.000 118.744 118.700 0.074 0.000 1.763 250 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 250 N CA 0.000 53.076 53.050 0.043 0.000 0.885 250 N CB 0.000 38.507 38.487 0.034 0.000 1.341 250 N HN 0.000 nan 8.380 nan 0.000 0.667