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_N DATA FIRST_RESID 119 DATA SEQUENCE GIDPFTFENA TSDAINQDMM LYIERIAKII QKLPKRVHIN VRGFTDDTPL DATA SEQUENCE VKTRFKSHYE LAANRAYRVM KVLIQYGVNP NQLSFSSYGS TNPIAPNDSL DATA SEQUENCE ENRMKNNRVE IFFSTDANDL SKIHSILDNE FNPH 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 0.000 174.824 174.900 -0.126 0.000 0.946 119 G CA 0.000 45.055 45.100 -0.075 0.000 0.502 120 I N 3.380 123.844 120.570 -0.176 0.000 2.328 120 I HA 0.424 4.594 4.170 -0.001 0.000 0.287 120 I C -0.893 175.119 176.117 -0.175 0.000 1.012 120 I CA -1.536 59.600 61.300 -0.274 0.000 1.195 120 I CB 0.910 38.679 38.000 -0.385 0.000 1.350 120 I HN 0.002 nan 8.210 nan 0.000 0.464 121 D N 8.265 128.593 120.400 -0.120 0.000 2.344 121 D HA 0.339 4.979 4.640 -0.001 0.000 0.244 121 D C -2.008 174.253 176.300 -0.064 0.000 1.134 121 D CA -0.865 53.087 54.000 -0.081 0.000 0.930 121 D CB 0.787 41.532 40.800 -0.092 0.000 1.175 121 D HN 0.231 nan 8.370 nan 0.000 0.437 122 P HA 0.219 nan 4.420 nan 0.000 0.289 122 P C -0.481 176.756 177.300 -0.104 0.000 1.299 122 P CA -0.516 62.444 63.100 -0.234 0.000 0.766 122 P CB 0.307 31.952 31.700 -0.092 0.000 1.226 123 F N -0.768 119.276 119.950 0.157 0.000 2.405 123 F HA 0.263 4.790 4.527 -0.001 0.000 0.358 123 F C 0.926 176.759 175.800 0.054 0.000 1.151 123 F CA -0.131 57.921 58.000 0.087 0.000 1.161 123 F CB -0.897 38.112 39.000 0.017 0.000 1.245 123 F HN -0.104 nan 8.300 nan 0.000 0.545 124 T N 4.435 119.081 114.554 0.154 0.000 2.767 124 T HA 0.411 4.760 4.350 -0.001 0.000 0.288 124 T C -0.047 174.667 174.700 0.023 0.000 0.963 124 T CA -0.278 61.908 62.100 0.143 0.000 1.019 124 T CB 0.298 69.223 68.868 0.095 0.000 0.923 124 T HN 0.126 nan 8.240 nan 0.000 0.468 125 F N 1.483 121.503 119.950 0.117 0.000 2.380 125 F HA 0.255 4.781 4.527 -0.000 0.000 0.325 125 F C 1.756 177.601 175.800 0.074 0.000 1.136 125 F CA -0.518 57.540 58.000 0.097 0.000 1.171 125 F CB 0.769 39.822 39.000 0.089 0.000 1.230 125 F HN 0.546 nan 8.300 nan 0.000 0.554 126 E N 0.704 121.044 120.200 0.233 0.000 2.072 126 E HA -0.082 4.268 4.350 -0.001 0.000 0.191 126 E C -0.297 176.386 176.600 0.139 0.000 0.985 126 E CA 1.255 57.738 56.400 0.138 0.000 0.801 126 E CB -0.161 29.611 29.700 0.120 0.000 0.750 126 E HN 0.656 nan 8.360 nan 0.000 0.452 127 N N -2.944 115.859 118.700 0.173 0.000 2.934 127 N HA 0.471 5.211 4.740 -0.001 0.000 0.253 127 N C 0.178 175.765 175.510 0.128 0.000 1.466 127 N CA -0.115 53.013 53.050 0.129 0.000 0.858 127 N CB 0.668 39.218 38.487 0.104 0.000 1.459 127 N HN -0.083 nan 8.380 nan 0.000 0.532 128 A N -0.391 122.486 122.820 0.095 0.000 1.917 128 A HA -0.178 4.142 4.320 -0.001 0.000 0.219 128 A C 1.772 179.402 177.584 0.075 0.000 1.182 128 A CA 2.699 54.782 52.037 0.076 0.000 0.633 128 A CB -1.648 17.395 19.000 0.072 0.000 0.819 128 A HN 0.903 nan 8.150 nan 0.000 0.448 129 T N -3.441 111.177 114.554 0.107 0.000 3.081 129 T HA 0.258 4.607 4.350 -0.001 0.000 0.250 129 T C 0.800 175.604 174.700 0.173 0.000 1.100 129 T CA 0.614 62.803 62.100 0.147 0.000 1.038 129 T CB -0.182 68.797 68.868 0.185 0.000 0.962 129 T HN 0.279 nan 8.240 nan 0.000 0.516 130 S N 2.548 118.330 115.700 0.137 0.000 2.499 130 S HA 0.308 4.777 4.470 -0.001 0.000 0.279 130 S C 0.444 175.102 174.600 0.096 0.000 1.219 130 S CA -0.650 57.660 58.200 0.183 0.000 1.062 130 S CB 0.663 63.996 63.200 0.221 0.000 0.978 130 S HN 0.506 nan 8.310 nan 0.000 0.489 131 D N 3.181 123.664 120.400 0.138 0.000 2.402 131 D HA 0.223 4.863 4.640 -0.001 0.000 0.216 131 D C 0.463 176.976 176.300 0.356 0.000 1.128 131 D CA -0.312 53.706 54.000 0.030 0.000 0.833 131 D CB -0.119 40.710 40.800 0.049 0.000 0.971 131 D HN 0.467 nan 8.370 nan 0.000 0.503 132 A N 0.797 123.843 122.820 0.376 0.000 2.425 132 A HA 0.463 4.782 4.320 -0.001 0.000 0.249 132 A C 0.243 177.992 177.584 0.274 0.000 1.084 132 A CA -0.269 51.936 52.037 0.280 0.000 0.781 132 A CB 0.153 19.264 19.000 0.184 0.000 1.019 132 A HN 0.348 nan 8.150 nan 0.000 0.490 133 I N 3.542 124.191 120.570 0.131 0.000 2.371 133 I HA 0.154 4.324 4.170 -0.001 0.000 0.282 133 I C -0.006 176.105 176.117 -0.010 0.000 1.031 133 I CA -0.733 60.564 61.300 -0.005 0.000 1.180 133 I CB 0.733 38.726 38.000 -0.013 0.000 1.336 133 I HN 0.869 nan 8.210 nan 0.000 0.467 134 N N 4.774 123.457 118.700 -0.029 0.000 2.322 134 N HA 0.020 4.760 4.740 -0.001 0.000 0.270 134 N C 0.814 176.322 175.510 -0.004 0.000 1.286 134 N CA -0.306 52.741 53.050 -0.005 0.000 0.948 134 N CB 0.492 38.978 38.487 -0.001 0.000 1.164 134 N HN 0.546 nan 8.380 nan 0.000 0.551 135 Q N -0.599 119.206 119.800 0.009 0.000 2.045 135 Q HA -0.259 4.080 4.340 -0.001 0.000 0.206 135 Q C 0.557 176.568 176.000 0.019 0.000 0.991 135 Q CA 2.453 58.266 55.803 0.017 0.000 0.851 135 Q CB -0.277 28.470 28.738 0.016 0.000 0.911 135 Q HN 0.738 nan 8.270 nan 0.000 0.418 136 D N -0.110 120.299 120.400 0.015 0.000 2.117 136 D HA -0.173 4.467 4.640 -0.001 0.000 0.198 136 D C 1.789 178.123 176.300 0.057 0.000 0.982 136 D CA 1.357 55.373 54.000 0.028 0.000 0.828 136 D CB -0.121 40.688 40.800 0.015 0.000 0.967 136 D HN 0.275 nan 8.370 nan 0.000 0.464 137 M N -0.213 119.401 119.600 0.024 0.000 2.159 137 M HA -0.150 4.330 4.480 -0.001 0.000 0.263 137 M C 1.662 177.940 176.300 -0.036 0.000 1.063 137 M CA 1.086 56.391 55.300 0.009 0.000 1.110 137 M CB 0.081 32.603 32.600 -0.130 0.000 1.374 137 M HN 0.013 nan 8.290 nan 0.000 0.411 138 M N 0.112 119.704 119.600 -0.013 0.000 2.080 138 M HA -0.208 4.271 4.480 -0.001 0.000 0.260 138 M C 2.116 178.430 176.300 0.023 0.000 1.068 138 M CA 1.786 57.111 55.300 0.041 0.000 1.109 138 M CB -1.237 31.421 32.600 0.097 0.000 1.342 138 M HN 0.350 nan 8.290 nan 0.000 0.405 139 L N -1.555 119.676 121.223 0.013 0.000 2.056 139 L HA -0.234 4.106 4.340 -0.001 0.000 0.207 139 L C 2.550 179.455 176.870 0.059 0.000 1.078 139 L CA 1.151 55.977 54.840 -0.023 0.000 0.749 139 L CB -0.893 41.171 42.059 0.008 0.000 0.901 139 L HN 0.172 nan 8.230 nan 0.000 0.433 140 Y N 0.736 121.035 120.300 -0.003 0.000 2.114 140 Y HA -0.232 4.318 4.550 -0.001 0.000 0.284 140 Y C 2.368 178.331 175.900 0.106 0.000 1.143 140 Y CA 1.231 59.394 58.100 0.104 0.000 1.135 140 Y CB -0.407 38.161 38.460 0.180 0.000 0.980 140 Y HN 0.025 nan 8.280 nan 0.000 0.499 141 I N 0.269 120.716 120.570 -0.205 0.000 2.194 141 I HA -0.348 3.821 4.170 -0.001 0.000 0.246 141 I C 2.586 178.610 176.117 -0.155 0.000 1.093 141 I CA 1.989 63.048 61.300 -0.402 0.000 1.355 141 I CB -0.508 37.207 38.000 -0.477 0.000 1.046 141 I HN 0.323 nan 8.210 nan 0.000 0.413 142 E N 1.086 121.141 120.200 -0.242 0.000 2.085 142 E HA -0.287 4.063 4.350 -0.001 0.000 0.194 142 E C 2.369 178.823 176.600 -0.243 0.000 0.994 142 E CA 1.232 57.296 56.400 -0.559 0.000 0.801 142 E CB -0.012 29.088 29.700 -1.000 0.000 0.743 142 E HN 0.323 nan 8.360 nan 0.000 0.453 143 R N 0.186 120.630 120.500 -0.092 0.000 2.091 143 R HA -0.138 4.202 4.340 -0.001 0.000 0.238 143 R C 2.348 178.700 176.300 0.086 0.000 1.136 143 R CA 1.322 57.435 56.100 0.022 0.000 0.959 143 R CB -0.087 30.318 30.300 0.176 0.000 0.856 143 R HN 0.231 nan 8.270 nan 0.000 0.437 144 I N 0.609 121.241 120.570 0.102 0.000 2.252 144 I HA -0.174 3.996 4.170 -0.001 0.000 0.245 144 I C 2.430 178.622 176.117 0.124 0.000 1.102 144 I CA 1.333 62.731 61.300 0.164 0.000 1.385 144 I CB -1.298 36.805 38.000 0.170 0.000 1.064 144 I HN 0.269 nan 8.210 nan 0.000 0.414 145 A N 1.230 124.091 122.820 0.068 0.000 1.908 145 A HA -0.268 4.052 4.320 -0.001 0.000 0.218 145 A C 2.450 180.070 177.584 0.060 0.000 1.181 145 A CA 2.103 54.185 52.037 0.074 0.000 0.627 145 A CB -0.631 18.439 19.000 0.115 0.000 0.818 145 A HN 0.469 nan 8.150 nan 0.000 0.445 146 K N -0.395 120.019 120.400 0.024 0.000 2.032 146 K HA -0.162 4.157 4.320 -0.001 0.000 0.209 146 K C 1.787 178.410 176.600 0.039 0.000 1.048 146 K CA 1.760 58.054 56.287 0.013 0.000 0.927 146 K CB -0.321 32.162 32.500 -0.028 0.000 0.712 146 K HN 0.339 nan 8.250 nan 0.000 0.441 147 I N 1.796 122.409 120.570 0.072 0.000 2.142 147 I HA -0.270 3.900 4.170 -0.001 0.000 0.240 147 I C 2.515 178.714 176.117 0.136 0.000 1.078 147 I CA 1.345 62.713 61.300 0.113 0.000 1.343 147 I CB -0.847 37.281 38.000 0.213 0.000 1.046 147 I HN 0.258 nan 8.210 nan 0.000 0.405 148 I N 0.510 121.174 120.570 0.156 0.000 2.194 148 I HA -0.351 3.818 4.170 -0.001 0.000 0.246 148 I C 2.489 178.666 176.117 0.101 0.000 1.093 148 I CA 1.403 62.794 61.300 0.153 0.000 1.355 148 I CB -0.453 37.618 38.000 0.118 0.000 1.046 148 I HN 0.316 nan 8.210 nan 0.000 0.413 149 Q N 0.439 120.283 119.800 0.073 0.000 2.364 149 Q HA -0.192 4.148 4.340 -0.001 0.000 0.209 149 Q C 1.909 177.937 176.000 0.046 0.000 0.977 149 Q CA 1.087 56.920 55.803 0.051 0.000 0.885 149 Q CB -0.032 28.730 28.738 0.040 0.000 0.941 149 Q HN 0.493 nan 8.270 nan 0.000 0.464 150 K N -0.169 120.262 120.400 0.052 0.000 2.361 150 K HA 0.094 4.414 4.320 -0.001 0.000 0.196 150 K C 0.275 176.906 176.600 0.051 0.000 1.039 150 K CA 0.003 56.315 56.287 0.042 0.000 1.001 150 K CB 0.288 32.807 32.500 0.032 0.000 0.795 150 K HN 0.117 nan 8.250 nan 0.000 0.495 151 L N 2.361 123.629 121.223 0.075 0.000 2.473 151 L HA 0.122 4.462 4.340 -0.001 0.000 0.268 151 L C -2.093 174.822 176.870 0.075 0.000 1.215 151 L CA -2.102 52.789 54.840 0.085 0.000 0.823 151 L CB -0.429 41.713 42.059 0.138 0.000 1.099 151 L HN -0.150 nan 8.230 nan 0.000 0.483 152 P HA 0.034 nan 4.420 nan 0.000 0.265 152 P C -0.137 177.217 177.300 0.090 0.000 1.193 152 P CA -0.323 62.821 63.100 0.073 0.000 0.765 152 P CB 0.477 32.219 31.700 0.070 0.000 0.823 153 K N 2.895 123.341 120.400 0.077 0.000 2.128 153 K HA -0.260 4.059 4.320 -0.001 0.000 0.220 153 K C 1.496 178.183 176.600 0.145 0.000 1.049 153 K CA 2.027 58.364 56.287 0.083 0.000 0.948 153 K CB -0.834 31.711 32.500 0.075 0.000 0.742 153 K HN 0.401 nan 8.250 nan 0.000 0.465 154 R N 0.518 121.112 120.500 0.157 0.000 2.323 154 R HA 0.105 4.445 4.340 -0.001 0.000 0.198 154 R C -0.277 176.189 176.300 0.277 0.000 0.988 154 R CA 0.033 56.255 56.100 0.204 0.000 1.041 154 R CB 0.172 30.539 30.300 0.111 0.000 0.926 154 R HN -0.037 nan 8.270 nan 0.000 0.476 155 V N 2.011 122.079 119.914 0.256 0.000 2.432 155 V HA 0.078 4.198 4.120 -0.001 0.000 0.271 155 V C 0.310 176.609 176.094 0.342 0.000 1.046 155 V CA -0.165 62.302 62.300 0.278 0.000 0.945 155 V CB 0.750 32.714 31.823 0.235 0.000 0.992 155 V HN 0.252 nan 8.190 nan 0.000 0.471 156 H N 4.726 123.868 119.070 0.121 0.000 2.567 156 H HA 0.568 5.123 4.556 -0.001 0.000 0.345 156 H C -0.902 174.473 175.328 0.078 0.000 1.169 156 H CA -0.996 55.108 56.048 0.093 0.000 1.227 156 H CB 2.428 32.235 29.762 0.075 0.000 1.607 156 H HN 0.343 nan 8.280 nan 0.000 0.534 157 I N 2.201 122.838 120.570 0.111 0.000 2.436 157 I HA 0.104 4.274 4.170 -0.001 0.000 0.289 157 I C 0.004 176.148 176.117 0.045 0.000 1.010 157 I CA -0.379 60.914 61.300 -0.011 0.000 1.098 157 I CB 1.398 39.351 38.000 -0.079 0.000 1.266 157 I HN 0.561 nan 8.210 nan 0.000 0.434 158 N N 5.892 124.625 118.700 0.055 0.000 2.417 158 N HA 0.404 5.144 4.740 -0.001 0.000 0.274 158 N C -1.409 174.172 175.510 0.120 0.000 0.987 158 N CA -0.327 52.784 53.050 0.102 0.000 0.912 158 N CB 2.167 40.715 38.487 0.103 0.000 1.177 158 N HN 0.263 nan 8.380 nan 0.000 0.490 159 V N 4.782 124.785 119.914 0.148 0.000 2.348 159 V HA 0.376 4.496 4.120 -0.001 0.000 0.270 159 V C 0.279 176.482 176.094 0.182 0.000 1.037 159 V CA -0.446 61.965 62.300 0.185 0.000 0.872 159 V CB 0.536 32.485 31.823 0.210 0.000 1.002 159 V HN 0.561 nan 8.190 nan 0.000 0.464 160 R N 3.340 123.927 120.500 0.144 0.000 2.445 160 R HA 0.701 5.040 4.340 -0.001 0.000 0.308 160 R C 0.170 176.368 176.300 -0.171 0.000 0.961 160 R CA -0.499 55.567 56.100 -0.057 0.000 0.862 160 R CB 2.226 32.377 30.300 -0.249 0.000 1.144 160 R HN 0.809 nan 8.270 nan 0.000 0.447 161 G N 2.363 110.959 108.800 -0.340 0.000 2.452 161 G HA2 0.707 4.667 3.960 -0.001 0.000 0.324 161 G HA3 0.707 4.667 3.960 -0.001 0.000 0.324 161 G C -1.100 173.469 174.900 -0.552 0.000 1.214 161 G CA -0.370 44.591 45.100 -0.231 0.000 0.947 161 G HN 0.366 nan 8.290 nan 0.000 0.478 162 F N -0.315 119.660 119.950 0.041 0.000 2.643 162 F HA 0.741 5.267 4.527 -0.001 0.000 0.314 162 F C 0.495 176.256 175.800 -0.066 0.000 1.096 162 F CA -0.764 57.236 58.000 -0.001 0.000 0.953 162 F CB 2.749 41.749 39.000 0.000 0.000 1.345 162 F HN 0.696 nan 8.300 nan 0.000 0.468 163 T N -2.837 111.767 114.554 0.082 0.000 2.864 163 T HA 0.588 4.938 4.350 -0.001 0.000 0.289 163 T C -0.972 173.671 174.700 -0.095 0.000 1.082 163 T CA -0.857 61.213 62.100 -0.049 0.000 1.009 163 T CB 1.928 70.707 68.868 -0.147 0.000 1.234 163 T HN 0.544 nan 8.240 nan 0.000 0.526 164 D N -0.099 120.219 120.400 -0.137 0.000 2.403 164 D HA 0.235 4.874 4.640 -0.001 0.000 0.278 164 D C 0.463 176.568 176.300 -0.325 0.000 1.230 164 D CA -0.273 53.636 54.000 -0.152 0.000 1.062 164 D CB -0.029 40.725 40.800 -0.077 0.000 1.119 164 D HN 0.675 nan 8.370 nan 0.000 0.557 165 D N -2.309 117.953 120.400 -0.229 0.000 2.402 165 D HA 0.025 4.664 4.640 -0.001 0.000 0.216 165 D C 0.128 176.373 176.300 -0.092 0.000 1.128 165 D CA -0.263 53.587 54.000 -0.249 0.000 0.833 165 D CB -0.948 39.787 40.800 -0.109 0.000 0.971 165 D HN 0.415 nan 8.370 nan 0.000 0.503 166 T N -0.370 114.158 114.554 -0.043 0.000 2.932 166 T HA 0.232 4.582 4.350 -0.001 0.000 0.312 166 T C -2.133 172.685 174.700 0.198 0.000 1.071 166 T CA -1.161 60.981 62.100 0.070 0.000 1.128 166 T CB 0.875 69.780 68.868 0.062 0.000 0.984 166 T HN -0.038 nan 8.240 nan 0.000 0.549 167 P HA 0.201 nan 4.420 nan 0.000 0.271 167 P C -0.375 176.987 177.300 0.105 0.000 1.216 167 P CA -0.506 62.668 63.100 0.123 0.000 0.771 167 P CB 0.504 32.247 31.700 0.073 0.000 0.864 168 L N 3.733 124.979 121.223 0.039 0.000 2.536 168 L HA 0.194 4.534 4.340 -0.001 0.000 0.282 168 L C 0.618 177.508 176.870 0.034 0.000 1.147 168 L CA -0.079 54.773 54.840 0.021 0.000 0.936 168 L CB 0.296 42.309 42.059 -0.077 0.000 1.279 168 L HN 0.181 nan 8.230 nan 0.000 0.461 169 V N 4.040 123.987 119.914 0.055 0.000 2.525 169 V HA 0.580 4.700 4.120 -0.001 0.000 0.299 169 V C 0.248 176.367 176.094 0.042 0.000 1.034 169 V CA 0.016 62.341 62.300 0.041 0.000 0.863 169 V CB 1.342 33.189 31.823 0.041 0.000 0.999 169 V HN 0.748 nan 8.190 nan 0.000 0.423 170 K N 2.180 122.596 120.400 0.027 0.000 3.393 170 K HA -0.126 4.194 4.320 -0.001 0.000 0.272 170 K C -0.040 176.573 176.600 0.022 0.000 1.004 170 K CA 1.487 57.785 56.287 0.019 0.000 0.764 170 K CB -2.357 30.156 32.500 0.022 0.000 1.373 170 K HN 1.697 nan 8.250 nan 0.000 0.458 171 T N -1.659 112.903 114.554 0.012 0.000 2.894 171 T HA 0.600 4.950 4.350 -0.001 0.000 0.309 171 T C 1.193 175.840 174.700 -0.088 0.000 1.208 171 T CA 0.100 62.202 62.100 0.004 0.000 1.016 171 T CB 1.244 70.185 68.868 0.122 0.000 1.192 171 T HN 0.864 nan 8.240 nan 0.000 0.491 172 R N 1.999 122.340 120.500 -0.265 0.000 2.235 172 R HA 0.146 4.486 4.340 -0.001 0.000 0.213 172 R C -0.181 175.906 176.300 -0.356 0.000 1.059 172 R CA 0.654 56.539 56.100 -0.357 0.000 0.997 172 R CB -0.407 29.610 30.300 -0.472 0.000 0.884 172 R HN 0.422 nan 8.270 nan 0.000 0.462 173 F N 1.687 121.624 119.950 -0.021 0.000 2.456 173 F HA 0.219 4.746 4.527 -0.001 0.000 0.358 173 F C 1.103 176.871 175.800 -0.054 0.000 1.095 173 F CA -0.742 57.237 58.000 -0.034 0.000 1.216 173 F CB 1.377 40.355 39.000 -0.037 0.000 1.125 173 F HN -0.213 nan 8.300 nan 0.000 0.549 174 K N 0.601 121.080 120.400 0.130 0.000 2.323 174 K HA 0.097 4.417 4.320 -0.001 0.000 0.197 174 K C 0.250 176.855 176.600 0.009 0.000 1.043 174 K CA 0.247 56.562 56.287 0.046 0.000 0.997 174 K CB 0.416 32.938 32.500 0.035 0.000 0.807 174 K HN 0.442 nan 8.250 nan 0.000 0.497 175 S N -1.713 114.002 115.700 0.026 0.000 2.564 175 S HA 0.272 4.741 4.470 -0.001 0.000 0.274 175 S C -0.024 174.517 174.600 -0.099 0.000 1.124 175 S CA -0.730 57.454 58.200 -0.028 0.000 0.869 175 S CB 0.648 63.912 63.200 0.106 0.000 1.105 175 S HN 0.277 nan 8.310 nan 0.000 0.472 176 H N 1.278 120.324 119.070 -0.039 0.000 2.462 176 H HA 0.086 4.642 4.556 -0.001 0.000 0.292 176 H C 0.842 176.050 175.328 -0.200 0.000 1.049 176 H CA 1.642 57.596 56.048 -0.157 0.000 1.334 176 H CB -0.011 29.634 29.762 -0.195 0.000 1.404 176 H HN 0.655 nan 8.280 nan 0.000 0.544 177 Y N 0.791 121.119 120.300 0.046 0.000 2.181 177 Y HA -0.244 4.305 4.550 -0.001 0.000 0.288 177 Y C 2.678 178.562 175.900 -0.028 0.000 1.146 177 Y CA 1.543 59.641 58.100 -0.004 0.000 1.164 177 Y CB 0.106 38.556 38.460 -0.016 0.000 0.982 177 Y HN 0.292 nan 8.280 nan 0.000 0.515 178 E N 0.089 120.369 120.200 0.133 0.000 2.106 178 E HA -0.216 4.133 4.350 -0.001 0.000 0.192 178 E C 2.051 178.592 176.600 -0.099 0.000 0.984 178 E CA 0.860 57.320 56.400 0.099 0.000 0.806 178 E CB -0.183 29.636 29.700 0.197 0.000 0.750 178 E HN 0.337 nan 8.360 nan 0.000 0.458 179 L N 1.177 122.141 121.223 -0.432 0.000 1.961 179 L HA -0.117 4.223 4.340 -0.001 0.000 0.210 179 L C 2.365 178.950 176.870 -0.475 0.000 1.072 179 L CA 2.426 56.678 54.840 -0.981 0.000 0.749 179 L CB -1.097 40.441 42.059 -0.869 0.000 0.889 179 L HN 0.169 nan 8.230 nan 0.000 0.432 180 A N -0.303 122.360 122.820 -0.262 0.000 1.903 180 A HA -0.261 4.058 4.320 -0.001 0.000 0.219 180 A C 2.473 180.036 177.584 -0.035 0.000 1.191 180 A CA 2.710 54.659 52.037 -0.146 0.000 0.638 180 A CB -1.486 17.459 19.000 -0.092 0.000 0.823 180 A HN 0.676 nan 8.150 nan 0.000 0.451 181 A N -0.132 122.723 122.820 0.058 0.000 1.892 181 A HA -0.292 4.028 4.320 -0.001 0.000 0.218 181 A C 1.941 179.608 177.584 0.139 0.000 1.188 181 A CA 2.263 54.425 52.037 0.208 0.000 0.631 181 A CB -0.958 18.182 19.000 0.233 0.000 0.822 181 A HN 0.672 nan 8.150 nan 0.000 0.447 182 N N -0.981 117.747 118.700 0.046 0.000 2.166 182 N HA -0.133 4.606 4.740 -0.001 0.000 0.186 182 N C 1.937 177.460 175.510 0.023 0.000 1.019 182 N CA 1.496 54.588 53.050 0.070 0.000 0.856 182 N CB -0.166 38.401 38.487 0.134 0.000 0.993 182 N HN 0.518 nan 8.380 nan 0.000 0.426 183 R N 0.107 120.541 120.500 -0.110 0.000 2.075 183 R HA 0.018 4.358 4.340 -0.001 0.000 0.232 183 R C 2.199 178.537 176.300 0.063 0.000 1.126 183 R CA 1.323 57.335 56.100 -0.147 0.000 0.963 183 R CB -0.273 29.690 30.300 -0.561 0.000 0.858 183 R HN 0.193 nan 8.270 nan 0.000 0.435 184 A N 0.386 123.252 122.820 0.076 0.000 1.898 184 A HA -0.200 4.119 4.320 -0.001 0.000 0.216 184 A C 1.995 179.588 177.584 0.014 0.000 1.181 184 A CA 1.109 53.237 52.037 0.153 0.000 0.620 184 A CB -0.724 18.443 19.000 0.278 0.000 0.819 184 A HN 0.437 nan 8.150 nan 0.000 0.442 185 Y N 0.810 120.904 120.300 -0.343 0.000 2.128 185 Y HA -0.234 4.316 4.550 -0.000 0.000 0.284 185 Y C 2.462 178.178 175.900 -0.306 0.000 1.154 185 Y CA 2.164 59.839 58.100 -0.707 0.000 1.149 185 Y CB -0.410 37.531 38.460 -0.865 0.000 0.976 185 Y HN 0.260 nan 8.280 nan 0.000 0.505 186 R N -0.689 119.611 120.500 -0.334 0.000 2.096 186 R HA -0.139 4.200 4.340 -0.001 0.000 0.235 186 R C 2.190 178.358 176.300 -0.221 0.000 1.127 186 R CA 1.661 57.588 56.100 -0.289 0.000 0.968 186 R CB -0.627 29.650 30.300 -0.038 0.000 0.861 186 R HN 0.288 nan 8.270 nan 0.000 0.440 187 V N 1.257 121.110 119.914 -0.101 0.000 2.358 187 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 187 V C 2.371 178.390 176.094 -0.125 0.000 1.047 187 V CA 1.767 64.007 62.300 -0.100 0.000 1.035 187 V CB -0.431 31.409 31.823 0.027 0.000 0.658 187 V HN 0.354 nan 8.190 nan 0.000 0.452 188 M N -0.420 119.109 119.600 -0.117 0.000 2.065 188 M HA -0.229 4.251 4.480 -0.001 0.000 0.259 188 M C 2.422 178.599 176.300 -0.205 0.000 1.069 188 M CA 1.971 57.206 55.300 -0.109 0.000 1.110 188 M CB -0.304 32.265 32.600 -0.053 0.000 1.328 188 M HN 0.150 nan 8.290 nan 0.000 0.405 189 K N -0.166 119.999 120.400 -0.391 0.000 2.034 189 K HA -0.201 4.118 4.320 -0.001 0.000 0.214 189 K C 1.775 178.217 176.600 -0.263 0.000 1.051 189 K CA 2.096 58.158 56.287 -0.375 0.000 0.931 189 K CB -0.820 31.375 32.500 -0.508 0.000 0.715 189 K HN 0.347 nan 8.250 nan 0.000 0.446 190 V N 1.900 121.661 119.914 -0.255 0.000 2.469 190 V HA -0.243 3.876 4.120 -0.001 0.000 0.251 190 V C 2.361 178.345 176.094 -0.184 0.000 1.064 190 V CA 1.502 63.644 62.300 -0.263 0.000 1.066 190 V CB -0.458 31.249 31.823 -0.193 0.000 0.667 190 V HN 0.256 nan 8.190 nan 0.000 0.461 191 L N -0.809 120.360 121.223 -0.089 0.000 2.056 191 L HA -0.131 4.208 4.340 -0.001 0.000 0.207 191 L C 2.348 179.213 176.870 -0.008 0.000 1.078 191 L CA 1.588 56.433 54.840 0.007 0.000 0.749 191 L CB -0.438 41.627 42.059 0.010 0.000 0.901 191 L HN 0.240 nan 8.230 nan 0.000 0.433 192 I N -0.627 119.906 120.570 -0.062 0.000 2.286 192 I HA -0.306 3.864 4.170 -0.001 0.000 0.248 192 I C 2.584 178.655 176.117 -0.078 0.000 1.115 192 I CA 1.247 62.513 61.300 -0.056 0.000 1.392 192 I CB -0.263 37.698 38.000 -0.064 0.000 1.065 192 I HN 0.349 nan 8.210 nan 0.000 0.418 193 Q N -0.139 119.564 119.800 -0.161 0.000 2.084 193 Q HA -0.204 4.136 4.340 -0.001 0.000 0.202 193 Q C 1.834 177.719 176.000 -0.192 0.000 0.978 193 Q CA 1.711 57.374 55.803 -0.233 0.000 0.844 193 Q CB -0.176 28.319 28.738 -0.406 0.000 0.898 193 Q HN 0.591 nan 8.270 nan 0.000 0.426 194 Y N -1.274 118.999 120.300 -0.045 0.000 2.529 194 Y HA 0.060 4.610 4.550 -0.001 0.000 0.290 194 Y C 1.346 177.233 175.900 -0.022 0.000 1.177 194 Y CA 0.125 58.204 58.100 -0.034 0.000 1.305 194 Y CB 0.785 39.221 38.460 -0.040 0.000 1.047 194 Y HN 0.298 nan 8.280 nan 0.000 0.522 195 G N -0.619 108.241 108.800 0.100 0.000 2.227 195 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.168 195 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.168 195 G C -0.275 174.649 174.900 0.041 0.000 1.006 195 G CA -0.326 44.810 45.100 0.060 0.000 0.684 195 G HN 0.001 nan 8.290 nan 0.000 0.489 196 V N 1.906 121.845 119.914 0.042 0.000 2.572 196 V HA 0.294 4.414 4.120 -0.001 0.000 0.291 196 V C 1.017 177.115 176.094 0.007 0.000 1.039 196 V CA -0.571 61.745 62.300 0.026 0.000 1.055 196 V CB 1.320 33.160 31.823 0.029 0.000 0.969 196 V HN 0.421 nan 8.190 nan 0.000 0.482 197 N N 7.249 125.948 118.700 -0.002 0.000 2.374 197 N HA 0.020 4.759 4.740 -0.001 0.000 0.269 197 N C -1.482 174.017 175.510 -0.020 0.000 1.310 197 N CA -1.319 51.724 53.050 -0.013 0.000 0.877 197 N CB 1.245 39.717 38.487 -0.025 0.000 1.096 197 N HN 0.310 nan 8.380 nan 0.000 0.484 198 P HA -0.139 nan 4.420 nan 0.000 0.216 198 P C 0.959 178.261 177.300 0.004 0.000 1.150 198 P CA 1.077 64.182 63.100 0.009 0.000 0.843 198 P CB 0.156 31.869 31.700 0.023 0.000 0.787 199 N N -0.406 118.289 118.700 -0.008 0.000 2.334 199 N HA -0.191 4.549 4.740 -0.001 0.000 0.187 199 N C 1.508 176.937 175.510 -0.136 0.000 1.016 199 N CA 1.170 54.212 53.050 -0.012 0.000 0.879 199 N CB -0.464 38.028 38.487 0.008 0.000 0.965 199 N HN 0.223 nan 8.380 nan 0.000 0.438 200 Q N -0.970 118.694 119.800 -0.227 0.000 2.360 200 Q HA 0.226 4.566 4.340 -0.001 0.000 0.202 200 Q C -0.426 175.466 176.000 -0.180 0.000 0.915 200 Q CA 0.116 55.636 55.803 -0.471 0.000 0.943 200 Q CB 0.654 29.209 28.738 -0.304 0.000 1.064 200 Q HN 0.347 nan 8.270 nan 0.000 0.511 201 L N 0.310 121.514 121.223 -0.033 0.000 2.370 201 L HA 0.504 4.844 4.340 -0.001 0.000 0.266 201 L C -0.495 176.440 176.870 0.108 0.000 1.002 201 L CA -0.667 54.201 54.840 0.046 0.000 0.818 201 L CB 2.174 44.259 42.059 0.044 0.000 1.325 201 L HN -0.016 nan 8.230 nan 0.000 0.418 202 S N 1.198 116.982 115.700 0.140 0.000 2.596 202 S HA 0.761 5.231 4.470 -0.001 0.000 0.270 202 S C -1.108 173.636 174.600 0.239 0.000 1.155 202 S CA -0.762 57.536 58.200 0.164 0.000 0.827 202 S CB 2.157 65.403 63.200 0.077 0.000 1.130 202 S HN 0.450 nan 8.310 nan 0.000 0.467 203 F N -0.588 119.409 119.950 0.078 0.000 2.577 203 F HA 0.939 5.466 4.527 -0.001 0.000 0.318 203 F C -0.803 175.034 175.800 0.061 0.000 1.065 203 F CA -0.733 57.316 58.000 0.082 0.000 0.929 203 F CB 1.708 40.780 39.000 0.119 0.000 1.237 203 F HN 0.615 nan 8.300 nan 0.000 0.468 204 S N 1.104 116.828 115.700 0.040 0.000 2.549 204 S HA 0.599 5.069 4.470 -0.001 0.000 0.280 204 S C -1.259 173.391 174.600 0.083 0.000 1.109 204 S CA -0.869 57.303 58.200 -0.046 0.000 0.905 204 S CB 1.726 64.967 63.200 0.069 0.000 1.081 204 S HN 0.841 nan 8.310 nan 0.000 0.477 205 S N 0.971 116.670 115.700 -0.002 0.000 2.437 205 S HA 0.516 4.986 4.470 -0.001 0.000 0.305 205 S C -0.824 173.777 174.600 0.001 0.000 1.109 205 S CA -0.458 57.782 58.200 0.066 0.000 1.099 205 S CB 0.211 63.500 63.200 0.149 0.000 1.004 205 S HN 0.710 nan 8.310 nan 0.000 0.475 206 Y N 3.752 123.935 120.300 -0.194 0.000 2.507 206 Y HA 0.283 4.832 4.550 -0.000 0.000 0.254 206 Y C 1.839 177.625 175.900 -0.190 0.000 1.171 206 Y CA 0.064 58.103 58.100 -0.103 0.000 1.238 206 Y CB 0.247 38.558 38.460 -0.248 0.000 1.148 206 Y HN 1.033 nan 8.280 nan 0.000 0.525 207 G N 0.732 109.363 108.800 -0.281 0.000 2.652 207 G HA2 -0.399 3.561 3.960 -0.001 0.000 0.318 207 G HA3 -0.399 3.561 3.960 -0.001 0.000 0.318 207 G C 1.216 175.989 174.900 -0.212 0.000 1.295 207 G CA 0.824 45.596 45.100 -0.546 0.000 0.999 207 G HN 0.309 nan 8.290 nan 0.000 0.548 208 S N 1.068 116.613 115.700 -0.259 0.000 2.593 208 S HA 0.254 4.724 4.470 -0.001 0.000 0.217 208 S C 1.426 176.011 174.600 -0.025 0.000 0.966 208 S CA 1.247 59.356 58.200 -0.152 0.000 0.914 208 S CB -0.259 62.797 63.200 -0.241 0.000 0.776 208 S HN 1.390 nan 8.310 nan 0.000 0.523 209 T N 1.774 116.343 114.554 0.024 0.000 2.855 209 T HA 0.097 4.446 4.350 -0.001 0.000 0.314 209 T C 0.346 175.172 174.700 0.209 0.000 1.077 209 T CA -0.302 61.874 62.100 0.126 0.000 1.095 209 T CB -0.018 68.963 68.868 0.187 0.000 0.987 209 T HN 0.389 nan 8.240 nan 0.000 0.546 210 N N 0.554 119.340 118.700 0.143 0.000 2.738 210 N HA -0.104 4.636 4.740 -0.001 0.000 0.249 210 N C -2.327 173.146 175.510 -0.062 0.000 1.047 210 N CA 0.468 53.566 53.050 0.081 0.000 0.707 210 N CB -1.225 37.365 38.487 0.172 0.000 0.937 210 N HN 0.685 nan 8.380 nan 0.000 0.545 211 P HA 0.110 nan 4.420 nan 0.000 0.272 211 P C 1.374 178.592 177.300 -0.136 0.000 1.223 211 P CA -0.325 62.710 63.100 -0.109 0.000 0.784 211 P CB 0.792 32.456 31.700 -0.061 0.000 0.923 212 I N 0.386 120.856 120.570 -0.165 0.000 2.179 212 I HA -0.142 4.028 4.170 -0.001 0.000 0.242 212 I C 1.370 177.436 176.117 -0.084 0.000 1.088 212 I CA 1.566 62.785 61.300 -0.136 0.000 1.357 212 I CB -0.328 37.596 38.000 -0.127 0.000 1.051 212 I HN 0.414 nan 8.210 nan 0.000 0.409 213 A N -0.282 122.497 122.820 -0.068 0.000 2.479 213 A HA 0.681 5.000 4.320 -0.001 0.000 0.296 213 A C -2.605 174.955 177.584 -0.039 0.000 1.121 213 A CA -1.474 50.535 52.037 -0.046 0.000 0.743 213 A CB 0.698 19.674 19.000 -0.039 0.000 1.323 213 A HN -0.167 nan 8.150 nan 0.000 0.415 214 P HA 0.152 nan 4.420 nan 0.000 0.268 214 P C -0.562 176.724 177.300 -0.023 0.000 1.205 214 P CA 0.090 63.176 63.100 -0.024 0.000 0.771 214 P CB 0.139 31.829 31.700 -0.017 0.000 0.858 215 N N 1.652 120.337 118.700 -0.024 0.000 3.210 215 N HA 0.004 4.744 4.740 -0.001 0.000 0.314 215 N C -0.102 175.400 175.510 -0.014 0.000 1.291 215 N CA 0.087 53.123 53.050 -0.024 0.000 1.202 215 N CB -0.564 37.903 38.487 -0.034 0.000 1.475 215 N HN 0.427 nan 8.380 nan 0.000 0.554 216 D N -1.701 118.692 120.400 -0.011 0.000 2.501 216 D HA 0.064 4.704 4.640 -0.001 0.000 0.224 216 D C -0.480 175.817 176.300 -0.004 0.000 1.202 216 D CA -0.506 53.490 54.000 -0.006 0.000 0.829 216 D CB -0.033 40.764 40.800 -0.006 0.000 1.023 216 D HN 0.094 nan 8.370 nan 0.000 0.499 217 S N -1.214 114.483 115.700 -0.004 0.000 2.558 217 S HA 0.232 4.702 4.470 -0.001 0.000 0.277 217 S C 0.344 174.945 174.600 0.001 0.000 1.143 217 S CA -0.938 57.261 58.200 -0.001 0.000 0.865 217 S CB 1.255 64.454 63.200 -0.003 0.000 1.102 217 S HN -0.028 nan 8.310 nan 0.000 0.454 218 L N 1.587 122.812 121.223 0.005 0.000 2.051 218 L HA -0.104 4.235 4.340 -0.001 0.000 0.214 218 L C 2.381 179.256 176.870 0.009 0.000 1.076 218 L CA 2.180 57.026 54.840 0.009 0.000 0.758 218 L CB -0.949 41.117 42.059 0.012 0.000 0.890 218 L HN 0.892 nan 8.230 nan 0.000 0.433 219 E N -0.421 119.782 120.200 0.005 0.000 2.028 219 E HA -0.208 4.142 4.350 -0.001 0.000 0.191 219 E C 2.040 178.640 176.600 -0.001 0.000 0.988 219 E CA 1.511 57.913 56.400 0.003 0.000 0.799 219 E CB -0.407 29.292 29.700 -0.001 0.000 0.755 219 E HN 0.703 nan 8.360 nan 0.000 0.447 220 N N 0.731 119.427 118.700 -0.006 0.000 2.069 220 N HA -0.166 4.573 4.740 -0.001 0.000 0.191 220 N C 1.967 177.470 175.510 -0.013 0.000 1.031 220 N CA 0.823 53.865 53.050 -0.014 0.000 0.852 220 N CB -0.109 38.368 38.487 -0.017 0.000 1.018 220 N HN 0.104 nan 8.380 nan 0.000 0.423 221 R N 0.576 121.071 120.500 -0.008 0.000 2.096 221 R HA -0.059 4.281 4.340 -0.001 0.000 0.235 221 R C 2.331 178.636 176.300 0.007 0.000 1.127 221 R CA 0.833 56.928 56.100 -0.008 0.000 0.968 221 R CB -0.266 30.031 30.300 -0.005 0.000 0.861 221 R HN 0.331 nan 8.270 nan 0.000 0.440 222 M N 1.335 120.946 119.600 0.018 0.000 2.086 222 M HA -0.180 4.300 4.480 -0.001 0.000 0.261 222 M C 1.626 177.951 176.300 0.041 0.000 1.067 222 M CA 1.792 57.114 55.300 0.037 0.000 1.116 222 M CB -0.186 32.435 32.600 0.035 0.000 1.348 222 M HN -0.044 nan 8.290 nan 0.000 0.407 223 K N 0.128 120.539 120.400 0.018 0.000 2.160 223 K HA -0.169 4.151 4.320 -0.001 0.000 0.206 223 K C 1.432 178.035 176.600 0.005 0.000 1.047 223 K CA 1.565 57.856 56.287 0.007 0.000 0.930 223 K CB -0.213 32.276 32.500 -0.018 0.000 0.720 223 K HN 0.409 nan 8.250 nan 0.000 0.450 224 N N 0.693 119.392 118.700 -0.001 0.000 2.463 224 N HA -0.049 4.690 4.740 -0.001 0.000 0.181 224 N C -0.254 175.284 175.510 0.048 0.000 1.078 224 N CA 0.473 53.515 53.050 -0.013 0.000 0.902 224 N CB 0.075 38.540 38.487 -0.036 0.000 0.970 224 N HN 0.141 nan 8.380 nan 0.000 0.451 225 N N 2.557 121.308 118.700 0.084 0.000 2.555 225 N HA 0.060 4.800 4.740 -0.001 0.000 0.244 225 N C -0.038 175.642 175.510 0.284 0.000 1.114 225 N CA 0.099 53.234 53.050 0.141 0.000 0.963 225 N CB 0.708 39.275 38.487 0.133 0.000 1.276 225 N HN 0.269 nan 8.380 nan 0.000 0.510 226 R N -0.348 120.345 120.500 0.322 0.000 2.733 226 R HA 0.453 4.793 4.340 -0.001 0.000 0.272 226 R C -1.991 174.618 176.300 0.516 0.000 1.029 226 R CA -0.630 55.741 56.100 0.451 0.000 0.888 226 R CB 0.447 30.896 30.300 0.249 0.000 1.251 226 R HN -0.096 nan 8.270 nan 0.000 0.464 227 V N 1.212 121.455 119.914 0.549 0.000 2.555 227 V HA 0.491 4.611 4.120 -0.001 0.000 0.302 227 V C -0.176 176.088 176.094 0.284 0.000 1.038 227 V CA -0.659 61.935 62.300 0.489 0.000 0.887 227 V CB 1.755 33.931 31.823 0.590 0.000 0.991 227 V HN 0.716 nan 8.190 nan 0.000 0.434 228 E N 4.052 124.443 120.200 0.318 0.000 2.256 228 E HA 0.554 4.904 4.350 -0.001 0.000 0.267 228 E C -1.334 175.367 176.600 0.168 0.000 0.892 228 E CA -0.890 55.610 56.400 0.166 0.000 0.775 228 E CB 2.616 32.508 29.700 0.320 0.000 1.207 228 E HN 0.364 nan 8.360 nan 0.000 0.420 229 I N 2.538 123.092 120.570 -0.028 0.000 2.331 229 I HA 0.300 4.470 4.170 -0.001 0.000 0.292 229 I C -0.553 175.476 176.117 -0.147 0.000 0.998 229 I CA -0.317 60.923 61.300 -0.100 0.000 1.267 229 I CB -0.011 37.823 38.000 -0.277 0.000 1.386 229 I HN 0.442 nan 8.210 nan 0.000 0.476 230 F N 5.851 125.673 119.950 -0.215 0.000 2.469 230 F HA 0.488 5.015 4.527 -0.000 0.000 0.332 230 F C -0.079 175.594 175.800 -0.212 0.000 1.103 230 F CA -0.502 57.434 58.000 -0.107 0.000 0.979 230 F CB 1.424 40.422 39.000 -0.002 0.000 1.137 230 F HN 0.165 nan 8.300 nan 0.000 0.463 231 F N 1.394 121.424 119.950 0.133 0.000 2.421 231 F HA 0.412 4.939 4.527 -0.000 0.000 0.337 231 F C 0.405 176.294 175.800 0.149 0.000 1.105 231 F CA -0.626 57.446 58.000 0.119 0.000 1.049 231 F CB 1.770 40.802 39.000 0.054 0.000 1.139 231 F HN 0.261 nan 8.300 nan 0.000 0.479 232 S N 2.603 118.480 115.700 0.295 0.000 2.498 232 S HA 0.631 5.100 4.470 -0.001 0.000 0.324 232 S C -0.593 174.122 174.600 0.192 0.000 1.071 232 S CA -0.174 58.153 58.200 0.211 0.000 1.113 232 S CB 0.695 63.996 63.200 0.168 0.000 0.976 232 S HN 0.774 nan 8.310 nan 0.000 0.462 233 T N 3.131 117.772 114.554 0.146 0.000 2.885 233 T HA 0.428 4.778 4.350 -0.001 0.000 0.322 233 T C -1.574 173.170 174.700 0.074 0.000 1.387 233 T CA -0.711 61.461 62.100 0.119 0.000 1.041 233 T CB 1.296 70.241 68.868 0.128 0.000 1.287 233 T HN 0.770 nan 8.240 nan 0.000 0.491 234 D N 1.988 122.423 120.400 0.058 0.000 2.423 234 D HA 0.559 5.199 4.640 -0.001 0.000 0.255 234 D C 1.559 177.878 176.300 0.032 0.000 1.174 234 D CA -0.042 53.982 54.000 0.040 0.000 1.008 234 D CB 0.427 41.246 40.800 0.032 0.000 1.101 234 D HN 0.564 nan 8.370 nan 0.000 0.516 235 A N 0.522 123.354 122.820 0.021 0.000 1.902 235 A HA -0.244 4.076 4.320 -0.001 0.000 0.217 235 A C 1.842 179.432 177.584 0.011 0.000 1.181 235 A CA 1.615 53.658 52.037 0.011 0.000 0.623 235 A CB -0.881 18.123 19.000 0.007 0.000 0.818 235 A HN 0.593 nan 8.150 nan 0.000 0.443 236 N N 0.520 119.230 118.700 0.017 0.000 2.142 236 N HA -0.095 4.645 4.740 -0.001 0.000 0.186 236 N C 1.007 176.530 175.510 0.023 0.000 1.023 236 N CA 1.525 54.586 53.050 0.018 0.000 0.852 236 N CB -0.457 38.042 38.487 0.019 0.000 0.998 236 N HN 0.416 nan 8.380 nan 0.000 0.424 237 D N 0.424 120.842 120.400 0.031 0.000 2.269 237 D HA -0.035 4.605 4.640 -0.001 0.000 0.208 237 D C 1.994 178.311 176.300 0.028 0.000 0.963 237 D CA 0.075 54.097 54.000 0.037 0.000 0.864 237 D CB -0.133 40.701 40.800 0.056 0.000 0.936 237 D HN 0.192 nan 8.370 nan 0.000 0.505 238 L N 0.440 121.674 121.223 0.019 0.000 2.046 238 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 238 L C 2.130 179.001 176.870 0.001 0.000 1.077 238 L CA 1.115 55.952 54.840 -0.004 0.000 0.747 238 L CB -0.120 41.932 42.059 -0.013 0.000 0.896 238 L HN -0.105 nan 8.230 nan 0.000 0.432 239 S N -0.260 115.447 115.700 0.013 0.000 2.383 239 S HA -0.222 4.248 4.470 -0.001 0.000 0.229 239 S C 1.838 176.478 174.600 0.066 0.000 1.030 239 S CA 1.556 59.783 58.200 0.045 0.000 1.002 239 S CB -0.207 63.012 63.200 0.032 0.000 0.829 239 S HN 0.429 nan 8.310 nan 0.000 0.467 240 K N 0.838 121.259 120.400 0.036 0.000 2.001 240 K HA 0.022 4.342 4.320 -0.001 0.000 0.208 240 K C 2.040 178.646 176.600 0.011 0.000 1.048 240 K CA 1.251 57.552 56.287 0.024 0.000 0.932 240 K CB -0.411 32.103 32.500 0.024 0.000 0.715 240 K HN 0.294 nan 8.250 nan 0.000 0.437 241 I N 0.845 121.410 120.570 -0.008 0.000 2.151 241 I HA -0.376 3.794 4.170 -0.001 0.000 0.243 241 I C 2.704 178.780 176.117 -0.068 0.000 1.080 241 I CA 1.475 62.731 61.300 -0.072 0.000 1.339 241 I CB -0.502 37.388 38.000 -0.183 0.000 1.039 241 I HN 0.373 nan 8.210 nan 0.000 0.409 242 H N 0.582 119.575 119.070 -0.127 0.000 2.265 242 H HA -0.204 4.352 4.556 -0.001 0.000 0.295 242 H C 2.517 177.816 175.328 -0.049 0.000 1.084 242 H CA 2.110 58.099 56.048 -0.098 0.000 1.261 242 H CB 0.154 29.871 29.762 -0.077 0.000 1.360 242 H HN 0.227 nan 8.280 nan 0.000 0.487 243 S N 0.436 116.058 115.700 -0.129 0.000 2.369 243 S HA -0.200 4.270 4.470 -0.001 0.000 0.225 243 S C 2.337 176.868 174.600 -0.115 0.000 1.043 243 S CA 1.744 59.856 58.200 -0.146 0.000 1.074 243 S CB -0.376 62.795 63.200 -0.049 0.000 0.962 243 S HN 0.363 nan 8.310 nan 0.000 0.433 244 I N 0.929 121.462 120.570 -0.061 0.000 2.286 244 I HA -0.196 3.974 4.170 -0.001 0.000 0.248 244 I C 2.057 178.166 176.117 -0.014 0.000 1.115 244 I CA 0.983 62.263 61.300 -0.033 0.000 1.392 244 I CB -0.295 37.702 38.000 -0.005 0.000 1.065 244 I HN 0.247 nan 8.210 nan 0.000 0.418 245 L N -0.060 121.160 121.223 -0.006 0.000 2.023 245 L HA -0.207 4.133 4.340 -0.001 0.000 0.205 245 L C 2.213 179.142 176.870 0.097 0.000 1.073 245 L CA 1.262 56.172 54.840 0.117 0.000 0.745 245 L CB -0.683 41.406 42.059 0.050 0.000 0.900 245 L HN 0.173 nan 8.230 nan 0.000 0.435 246 D N 0.054 120.401 120.400 -0.088 0.000 2.133 246 D HA -0.266 4.374 4.640 -0.001 0.000 0.192 246 D C 1.894 178.166 176.300 -0.046 0.000 1.001 246 D CA 1.425 55.359 54.000 -0.110 0.000 0.844 246 D CB -0.311 40.322 40.800 -0.278 0.000 0.944 246 D HN 0.284 nan 8.370 nan 0.000 0.447 247 N N -0.191 118.470 118.700 -0.065 0.000 2.331 247 N HA -0.160 4.579 4.740 -0.001 0.000 0.180 247 N C 1.540 176.995 175.510 -0.092 0.000 1.019 247 N CA 0.623 53.637 53.050 -0.061 0.000 0.881 247 N CB 0.238 38.690 38.487 -0.058 0.000 0.972 247 N HN 0.039 nan 8.380 nan 0.000 0.435 248 E N -0.382 119.729 120.200 -0.148 0.000 2.122 248 E HA -0.017 4.332 4.350 -0.001 0.000 0.190 248 E C 0.750 177.076 176.600 -0.457 0.000 0.977 248 E CA 1.217 57.396 56.400 -0.368 0.000 0.820 248 E CB 0.010 29.355 29.700 -0.593 0.000 0.770 248 E HN 0.298 nan 8.360 nan 0.000 0.462 249 F N -0.665 119.287 119.950 0.003 0.000 2.727 249 F HA 0.378 4.904 4.527 -0.001 0.000 0.302 249 F C 0.769 176.566 175.800 -0.005 0.000 1.107 249 F CA -0.157 57.850 58.000 0.012 0.000 1.277 249 F CB 0.664 39.680 39.000 0.028 0.000 1.079 249 F HN -0.089 nan 8.300 nan 0.000 0.594 250 N N 0.855 119.631 118.700 0.126 0.000 2.716 250 N HA 0.169 4.908 4.740 -0.001 0.000 0.245 250 N C -3.074 172.451 175.510 0.024 0.000 1.495 250 N CA -1.346 51.741 53.050 0.062 0.000 0.759 250 N CB 1.053 39.568 38.487 0.047 0.000 1.261 250 N HN -0.129 nan 8.380 nan 0.000 0.515 251 P HA 0.138 nan 4.420 nan 0.000 0.272 251 P C 0.160 177.522 177.300 0.103 0.000 1.240 251 P CA 0.323 63.448 63.100 0.042 0.000 0.791 251 P CB 0.768 32.488 31.700 0.034 0.000 0.978 252 H N 0.000 119.055 119.070 -0.025 0.000 2.539 252 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 252 H CA 0.000 56.036 56.048 -0.019 0.000 1.023 252 H CB 0.000 29.751 29.762 -0.019 0.000 1.292 252 H HN 0.000 nan 8.280 nan 0.000 0.496