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_C 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 0.000 174.815 174.900 -0.142 0.000 0.946 119 G CA 0.000 45.045 45.100 -0.091 0.000 0.502 120 I N 3.608 124.064 120.570 -0.190 0.000 2.363 120 I HA 0.340 4.509 4.170 -0.001 0.000 0.292 120 I C -0.656 175.362 176.117 -0.166 0.000 1.075 120 I CA -1.002 60.136 61.300 -0.270 0.000 1.333 120 I CB 0.408 38.206 38.000 -0.336 0.000 1.415 120 I HN 0.084 nan 8.210 nan 0.000 0.502 121 D N 8.793 129.129 120.400 -0.106 0.000 2.362 121 D HA 0.276 4.915 4.640 -0.001 0.000 0.242 121 D C -1.895 174.367 176.300 -0.064 0.000 1.132 121 D CA -0.920 53.044 54.000 -0.060 0.000 0.907 121 D CB 0.605 41.375 40.800 -0.050 0.000 1.195 121 D HN 0.281 nan 8.370 nan 0.000 0.429 122 P HA 0.118 nan 4.420 nan 0.000 0.274 122 P C -0.415 176.810 177.300 -0.124 0.000 1.260 122 P CA -0.328 62.663 63.100 -0.182 0.000 0.793 122 P CB 0.284 31.956 31.700 -0.047 0.000 1.048 123 F N -0.518 119.481 119.950 0.083 0.000 2.405 123 F HA 0.217 4.745 4.527 0.001 0.000 0.358 123 F C 1.079 176.872 175.800 -0.012 0.000 1.151 123 F CA 0.090 58.096 58.000 0.009 0.000 1.161 123 F CB -0.627 38.326 39.000 -0.078 0.000 1.245 123 F HN -0.060 nan 8.300 nan 0.000 0.545 124 T N 4.610 119.234 114.554 0.116 0.000 2.767 124 T HA 0.419 4.768 4.350 -0.001 0.000 0.288 124 T C -0.030 174.662 174.700 -0.013 0.000 0.963 124 T CA -0.321 61.848 62.100 0.116 0.000 1.019 124 T CB 0.338 69.264 68.868 0.097 0.000 0.923 124 T HN 0.115 nan 8.240 nan 0.000 0.468 125 F N 1.181 121.210 119.950 0.131 0.000 2.378 125 F HA 0.248 4.774 4.527 -0.001 0.000 0.319 125 F C 1.920 177.773 175.800 0.088 0.000 1.155 125 F CA -0.462 57.604 58.000 0.110 0.000 1.157 125 F CB 0.673 39.738 39.000 0.108 0.000 1.252 125 F HN 0.656 nan 8.300 nan 0.000 0.550 126 E N 0.113 120.458 120.200 0.243 0.000 2.152 126 E HA -0.103 4.246 4.350 -0.001 0.000 0.192 126 E C -0.307 176.374 176.600 0.135 0.000 0.983 126 E CA 1.107 57.593 56.400 0.144 0.000 0.818 126 E CB -0.025 29.747 29.700 0.121 0.000 0.758 126 E HN 0.650 nan 8.360 nan 0.000 0.467 127 N N -2.825 115.972 118.700 0.162 0.000 3.308 127 N HA 0.267 5.006 4.740 -0.001 0.000 0.276 127 N C 0.026 175.613 175.510 0.127 0.000 1.533 127 N CA -0.080 53.045 53.050 0.124 0.000 0.878 127 N CB 0.253 38.798 38.487 0.098 0.000 1.566 127 N HN -0.126 nan 8.380 nan 0.000 0.546 128 A N -0.950 121.931 122.820 0.102 0.000 2.024 128 A HA -0.077 4.243 4.320 -0.001 0.000 0.220 128 A C 1.515 179.154 177.584 0.091 0.000 1.164 128 A CA 2.580 54.676 52.037 0.098 0.000 0.643 128 A CB -1.297 17.759 19.000 0.092 0.000 0.806 128 A HN 0.930 nan 8.150 nan 0.000 0.451 129 T N -4.653 109.959 114.554 0.098 0.000 3.040 129 T HA 0.319 4.668 4.350 -0.001 0.000 0.266 129 T C 0.631 175.421 174.700 0.151 0.000 1.005 129 T CA 0.530 62.698 62.100 0.112 0.000 0.906 129 T CB -0.154 68.786 68.868 0.120 0.000 1.082 129 T HN 0.204 nan 8.240 nan 0.000 0.531 130 S N 2.615 118.400 115.700 0.143 0.000 2.545 130 S HA 0.331 4.801 4.470 -0.001 0.000 0.275 130 S C 0.397 175.085 174.600 0.147 0.000 1.299 130 S CA -0.391 57.917 58.200 0.180 0.000 1.048 130 S CB 0.533 63.861 63.200 0.213 0.000 0.938 130 S HN 0.547 nan 8.310 nan 0.000 0.496 131 D N 2.708 123.213 120.400 0.175 0.000 2.501 131 D HA 0.255 4.895 4.640 -0.001 0.000 0.224 131 D C 0.355 176.850 176.300 0.324 0.000 1.202 131 D CA -0.340 53.718 54.000 0.096 0.000 0.829 131 D CB -0.168 40.683 40.800 0.085 0.000 1.023 131 D HN 0.470 nan 8.370 nan 0.000 0.499 132 A N 0.776 123.794 122.820 0.330 0.000 2.477 132 A HA 0.433 4.753 4.320 -0.001 0.000 0.246 132 A C 0.218 177.943 177.584 0.236 0.000 1.078 132 A CA -0.214 51.966 52.037 0.238 0.000 0.770 132 A CB 0.052 19.146 19.000 0.156 0.000 1.011 132 A HN 0.362 nan 8.150 nan 0.000 0.494 133 I N 3.777 124.417 120.570 0.116 0.000 2.337 133 I HA 0.148 4.317 4.170 -0.001 0.000 0.285 133 I C 0.157 176.267 176.117 -0.012 0.000 1.041 133 I CA -0.672 60.627 61.300 -0.001 0.000 1.199 133 I CB 0.604 38.592 38.000 -0.019 0.000 1.370 133 I HN 0.872 nan 8.210 nan 0.000 0.470 134 N N 5.123 123.808 118.700 -0.025 0.000 2.366 134 N HA 0.101 4.841 4.740 -0.001 0.000 0.277 134 N C 0.567 176.078 175.510 0.002 0.000 1.275 134 N CA -0.235 52.814 53.050 -0.002 0.000 0.964 134 N CB 0.518 39.008 38.487 0.005 0.000 1.167 134 N HN 0.441 nan 8.380 nan 0.000 0.568 135 Q N -1.156 118.652 119.800 0.014 0.000 2.119 135 Q HA -0.110 4.229 4.340 -0.001 0.000 0.201 135 Q C 0.553 176.574 176.000 0.034 0.000 0.972 135 Q CA 1.386 57.204 55.803 0.025 0.000 0.847 135 Q CB -0.103 28.649 28.738 0.023 0.000 0.903 135 Q HN 0.596 nan 8.270 nan 0.000 0.433 136 D N 0.338 120.756 120.400 0.030 0.000 2.144 136 D HA -0.159 4.481 4.640 -0.001 0.000 0.199 136 D C 1.685 178.035 176.300 0.083 0.000 0.984 136 D CA 1.019 55.047 54.000 0.046 0.000 0.834 136 D CB -0.090 40.729 40.800 0.032 0.000 0.955 136 D HN 0.200 nan 8.370 nan 0.000 0.465 137 M N -0.425 119.203 119.600 0.046 0.000 2.200 137 M HA -0.117 4.362 4.480 -0.001 0.000 0.265 137 M C 1.764 178.067 176.300 0.005 0.000 1.066 137 M CA 0.849 56.170 55.300 0.036 0.000 1.127 137 M CB 0.105 32.636 32.600 -0.115 0.000 1.379 137 M HN -0.077 nan 8.290 nan 0.000 0.420 138 M N 0.234 119.845 119.600 0.019 0.000 2.108 138 M HA -0.208 4.271 4.480 -0.001 0.000 0.261 138 M C 2.114 178.480 176.300 0.109 0.000 1.066 138 M CA 1.726 57.074 55.300 0.080 0.000 1.107 138 M CB -1.337 31.323 32.600 0.100 0.000 1.356 138 M HN 0.358 nan 8.290 nan 0.000 0.406 139 L N -1.521 119.759 121.223 0.095 0.000 2.083 139 L HA -0.252 4.087 4.340 -0.001 0.000 0.209 139 L C 2.595 179.551 176.870 0.142 0.000 1.083 139 L CA 1.150 56.036 54.840 0.077 0.000 0.752 139 L CB -0.765 41.337 42.059 0.071 0.000 0.899 139 L HN 0.203 nan 8.230 nan 0.000 0.433 140 Y N 0.609 120.946 120.300 0.063 0.000 2.220 140 Y HA -0.144 4.405 4.550 -0.002 0.000 0.291 140 Y C 2.338 178.372 175.900 0.224 0.000 1.129 140 Y CA 0.962 59.174 58.100 0.187 0.000 1.161 140 Y CB -0.358 38.273 38.460 0.286 0.000 0.997 140 Y HN 0.034 nan 8.280 nan 0.000 0.522 141 I N 0.299 120.888 120.570 0.031 0.000 2.264 141 I HA -0.318 3.852 4.170 -0.001 0.000 0.248 141 I C 2.511 178.563 176.117 -0.108 0.000 1.111 141 I CA 1.915 63.114 61.300 -0.168 0.000 1.382 141 I CB -0.436 37.378 38.000 -0.310 0.000 1.060 141 I HN 0.264 nan 8.210 nan 0.000 0.418 142 E N 1.288 121.312 120.200 -0.294 0.000 2.110 142 E HA -0.233 4.117 4.350 -0.001 0.000 0.193 142 E C 2.366 178.788 176.600 -0.296 0.000 0.988 142 E CA 1.078 57.020 56.400 -0.763 0.000 0.804 142 E CB 0.084 29.261 29.700 -0.871 0.000 0.745 142 E HN 0.413 nan 8.360 nan 0.000 0.458 143 R N 0.109 120.578 120.500 -0.050 0.000 2.081 143 R HA -0.104 4.235 4.340 -0.001 0.000 0.235 143 R C 2.399 178.772 176.300 0.122 0.000 1.131 143 R CA 1.192 57.316 56.100 0.041 0.000 0.960 143 R CB -0.179 30.233 30.300 0.186 0.000 0.856 143 R HN 0.289 nan 8.270 nan 0.000 0.436 144 I N 0.739 121.431 120.570 0.204 0.000 2.315 144 I HA -0.171 3.999 4.170 -0.001 0.000 0.248 144 I C 2.516 178.714 176.117 0.136 0.000 1.117 144 I CA 1.119 62.557 61.300 0.229 0.000 1.404 144 I CB -1.280 36.854 38.000 0.222 0.000 1.071 144 I HN 0.139 nan 8.210 nan 0.000 0.419 145 A N 0.959 123.813 122.820 0.058 0.000 1.908 145 A HA -0.266 4.053 4.320 -0.001 0.000 0.218 145 A C 2.464 180.072 177.584 0.039 0.000 1.181 145 A CA 2.005 54.072 52.037 0.050 0.000 0.627 145 A CB -0.605 18.422 19.000 0.046 0.000 0.818 145 A HN 0.392 nan 8.150 nan 0.000 0.445 146 K N 0.033 120.430 120.400 -0.005 0.000 2.009 146 K HA -0.203 4.116 4.320 -0.001 0.000 0.210 146 K C 1.875 178.496 176.600 0.035 0.000 1.049 146 K CA 2.083 58.366 56.287 -0.006 0.000 0.929 146 K CB -0.476 31.994 32.500 -0.051 0.000 0.714 146 K HN 0.597 nan 8.250 nan 0.000 0.440 147 I N -1.216 119.399 120.570 0.074 0.000 2.439 147 I HA -0.100 4.069 4.170 -0.001 0.000 0.251 147 I C 1.879 178.081 176.117 0.141 0.000 1.139 147 I CA 1.153 62.519 61.300 0.111 0.000 1.438 147 I CB -0.256 37.850 38.000 0.176 0.000 1.085 147 I HN 0.101 nan 8.210 nan 0.000 0.427 148 I N 0.874 121.537 120.570 0.155 0.000 2.208 148 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 148 I C 2.521 178.701 176.117 0.105 0.000 1.097 148 I CA 1.631 63.023 61.300 0.153 0.000 1.363 148 I CB -0.582 37.491 38.000 0.122 0.000 1.051 148 I HN 0.370 nan 8.210 nan 0.000 0.413 149 Q N 0.474 120.320 119.800 0.077 0.000 2.364 149 Q HA -0.153 4.186 4.340 -0.001 0.000 0.207 149 Q C 1.833 177.865 176.000 0.053 0.000 0.970 149 Q CA 0.874 56.711 55.803 0.057 0.000 0.888 149 Q CB 0.006 28.772 28.738 0.046 0.000 0.951 149 Q HN 0.499 nan 8.270 nan 0.000 0.469 150 K N -0.031 120.405 120.400 0.060 0.000 2.361 150 K HA 0.098 4.418 4.320 -0.001 0.000 0.196 150 K C 0.405 177.040 176.600 0.059 0.000 1.039 150 K CA 0.073 56.390 56.287 0.050 0.000 1.001 150 K CB 0.299 32.824 32.500 0.042 0.000 0.795 150 K HN 0.134 nan 8.250 nan 0.000 0.495 151 L N 2.200 123.472 121.223 0.081 0.000 2.464 151 L HA 0.154 4.493 4.340 -0.001 0.000 0.264 151 L C -2.071 174.847 176.870 0.080 0.000 1.199 151 L CA -2.179 52.715 54.840 0.091 0.000 0.818 151 L CB -0.290 41.854 42.059 0.142 0.000 1.102 151 L HN -0.172 nan 8.230 nan 0.000 0.473 152 P HA 0.008 nan 4.420 nan 0.000 0.265 152 P C -0.028 177.330 177.300 0.095 0.000 1.187 152 P CA 0.067 63.213 63.100 0.076 0.000 0.766 152 P CB 0.444 32.188 31.700 0.073 0.000 0.820 153 K N 2.008 122.459 120.400 0.085 0.000 2.211 153 K HA -0.163 4.157 4.320 -0.001 0.000 0.204 153 K C 1.601 178.295 176.600 0.157 0.000 1.047 153 K CA 1.350 57.694 56.287 0.095 0.000 0.935 153 K CB -0.107 32.439 32.500 0.078 0.000 0.728 153 K HN 0.361 nan 8.250 nan 0.000 0.452 154 R N 0.543 121.133 120.500 0.151 0.000 2.307 154 R HA 0.042 4.382 4.340 -0.001 0.000 0.199 154 R C 0.017 176.463 176.300 0.243 0.000 1.000 154 R CA 0.078 56.283 56.100 0.174 0.000 1.023 154 R CB 0.284 30.641 30.300 0.094 0.000 0.908 154 R HN -0.078 nan 8.270 nan 0.000 0.473 155 V N 1.742 121.807 119.914 0.252 0.000 2.461 155 V HA 0.100 4.219 4.120 -0.001 0.000 0.275 155 V C 0.267 176.593 176.094 0.387 0.000 1.047 155 V CA -0.164 62.302 62.300 0.276 0.000 0.955 155 V CB 0.974 32.935 31.823 0.230 0.000 0.988 155 V HN 0.245 nan 8.190 nan 0.000 0.471 156 H N 4.445 123.590 119.070 0.124 0.000 2.651 156 H HA 0.599 5.154 4.556 -0.001 0.000 0.353 156 H C -0.999 174.385 175.328 0.093 0.000 1.178 156 H CA -1.078 55.030 56.048 0.100 0.000 1.224 156 H CB 2.496 32.306 29.762 0.080 0.000 1.702 156 H HN 0.336 nan 8.280 nan 0.000 0.550 157 I N 1.988 122.642 120.570 0.139 0.000 2.498 157 I HA 0.112 4.281 4.170 -0.001 0.000 0.290 157 I C -0.149 176.012 176.117 0.073 0.000 1.032 157 I CA -0.391 60.920 61.300 0.020 0.000 1.073 157 I CB 1.584 39.556 38.000 -0.046 0.000 1.251 157 I HN 0.574 nan 8.210 nan 0.000 0.426 158 N N 5.772 124.523 118.700 0.086 0.000 2.407 158 N HA 0.403 5.142 4.740 -0.001 0.000 0.277 158 N C -1.468 174.130 175.510 0.145 0.000 0.995 158 N CA -0.321 52.803 53.050 0.123 0.000 0.903 158 N CB 2.186 40.741 38.487 0.115 0.000 1.218 158 N HN 0.262 nan 8.380 nan 0.000 0.487 159 V N 4.720 124.738 119.914 0.173 0.000 2.348 159 V HA 0.365 4.484 4.120 -0.001 0.000 0.270 159 V C 0.329 176.555 176.094 0.219 0.000 1.037 159 V CA -0.451 61.974 62.300 0.209 0.000 0.872 159 V CB 0.462 32.414 31.823 0.215 0.000 1.002 159 V HN 0.547 nan 8.190 nan 0.000 0.464 160 R N 3.313 123.928 120.500 0.193 0.000 2.338 160 R HA 0.654 4.994 4.340 -0.001 0.000 0.317 160 R C 0.308 176.592 176.300 -0.026 0.000 0.968 160 R CA -0.399 55.725 56.100 0.041 0.000 0.849 160 R CB 2.060 32.288 30.300 -0.120 0.000 1.128 160 R HN 0.822 nan 8.270 nan 0.000 0.448 161 G N 2.514 111.211 108.800 -0.171 0.000 2.400 161 G HA2 0.672 4.632 3.960 -0.001 0.000 0.333 161 G HA3 0.672 4.632 3.960 -0.001 0.000 0.333 161 G C -1.007 173.631 174.900 -0.436 0.000 1.143 161 G CA -0.356 44.670 45.100 -0.123 0.000 0.914 161 G HN 0.381 nan 8.290 nan 0.000 0.480 162 F N -0.414 119.578 119.950 0.069 0.000 2.643 162 F HA 0.715 5.242 4.527 -0.001 0.000 0.314 162 F C 0.476 176.268 175.800 -0.013 0.000 1.096 162 F CA -0.812 57.209 58.000 0.034 0.000 0.953 162 F CB 2.797 41.817 39.000 0.033 0.000 1.345 162 F HN 0.675 nan 8.300 nan 0.000 0.468 163 T N -2.618 112.038 114.554 0.170 0.000 2.887 163 T HA 0.569 4.919 4.350 -0.001 0.000 0.292 163 T C -0.923 173.792 174.700 0.026 0.000 1.087 163 T CA -0.918 61.231 62.100 0.082 0.000 1.009 163 T CB 1.877 70.798 68.868 0.089 0.000 1.203 163 T HN 0.569 nan 8.240 nan 0.000 0.518 164 D N -0.049 120.359 120.400 0.014 0.000 2.398 164 D HA 0.224 4.863 4.640 -0.001 0.000 0.264 164 D C 0.347 176.532 176.300 -0.193 0.000 1.263 164 D CA -0.312 53.663 54.000 -0.043 0.000 1.037 164 D CB 0.106 40.911 40.800 0.008 0.000 1.101 164 D HN 0.687 nan 8.370 nan 0.000 0.551 165 D N -2.436 117.862 120.400 -0.169 0.000 2.501 165 D HA 0.058 4.698 4.640 -0.001 0.000 0.226 165 D C -0.110 176.146 176.300 -0.073 0.000 1.198 165 D CA -0.443 53.389 54.000 -0.279 0.000 0.830 165 D CB -0.920 39.774 40.800 -0.176 0.000 1.014 165 D HN 0.399 nan 8.370 nan 0.000 0.496 166 T N -1.252 113.337 114.554 0.059 0.000 2.901 166 T HA 0.397 4.747 4.350 -0.001 0.000 0.301 166 T C -2.460 172.375 174.700 0.225 0.000 1.012 166 T CA -1.367 60.806 62.100 0.121 0.000 1.135 166 T CB 1.035 69.963 68.868 0.100 0.000 0.936 166 T HN -0.167 nan 8.240 nan 0.000 0.539 167 P HA 0.219 nan 4.420 nan 0.000 0.268 167 P C -0.282 177.056 177.300 0.062 0.000 1.205 167 P CA -0.455 62.718 63.100 0.121 0.000 0.771 167 P CB 0.337 32.080 31.700 0.073 0.000 0.858 168 L N 3.075 124.285 121.223 -0.022 0.000 2.410 168 L HA 0.341 4.680 4.340 -0.001 0.000 0.273 168 L C 0.511 177.380 176.870 -0.001 0.000 1.144 168 L CA 0.086 54.895 54.840 -0.052 0.000 0.863 168 L CB 0.476 42.447 42.059 -0.145 0.000 1.140 168 L HN 0.183 nan 8.230 nan 0.000 0.463 169 V N 3.381 123.306 119.914 0.019 0.000 3.007 169 V HA 0.614 4.733 4.120 -0.001 0.000 0.311 169 V C 0.260 176.371 176.094 0.028 0.000 1.120 169 V CA 0.047 62.360 62.300 0.023 0.000 0.980 169 V CB 1.729 33.567 31.823 0.025 0.000 1.033 169 V HN 0.794 nan 8.190 nan 0.000 0.429 170 K N 1.460 121.872 120.400 0.020 0.000 3.148 170 K HA -0.138 4.182 4.320 -0.001 0.000 0.267 170 K C 0.047 176.657 176.600 0.018 0.000 0.996 170 K CA 1.786 58.082 56.287 0.016 0.000 0.737 170 K CB -2.427 30.085 32.500 0.020 0.000 1.308 170 K HN 1.704 nan 8.250 nan 0.000 0.470 171 T N -2.139 112.425 114.554 0.017 0.000 2.821 171 T HA 0.627 4.977 4.350 -0.001 0.000 0.306 171 T C 0.881 175.565 174.700 -0.026 0.000 1.313 171 T CA 0.091 62.204 62.100 0.022 0.000 1.012 171 T CB 1.252 70.203 68.868 0.138 0.000 1.298 171 T HN 0.832 nan 8.240 nan 0.000 0.502 172 R N 1.362 121.757 120.500 -0.176 0.000 2.317 172 R HA 0.440 4.780 4.340 -0.001 0.000 0.208 172 R C -0.358 175.877 176.300 -0.108 0.000 0.914 172 R CA 0.198 56.146 56.100 -0.253 0.000 1.060 172 R CB 0.040 30.069 30.300 -0.451 0.000 1.015 172 R HN 0.528 nan 8.270 nan 0.000 0.498 173 F N 0.435 120.366 119.950 -0.032 0.000 3.508 173 F HA -0.012 4.515 4.527 0.000 0.000 0.325 173 F C -0.049 175.714 175.800 -0.062 0.000 0.808 173 F CA -0.674 57.298 58.000 -0.046 0.000 1.668 173 F CB 0.344 39.310 39.000 -0.056 0.000 1.819 173 F HN -0.039 nan 8.300 nan 0.000 0.848 174 K N 0.456 120.948 120.400 0.154 0.000 2.379 174 K HA 0.158 4.478 4.320 -0.001 0.000 0.194 174 K C 0.645 177.255 176.600 0.017 0.000 1.031 174 K CA 0.789 57.113 56.287 0.061 0.000 1.037 174 K CB 0.746 33.280 32.500 0.057 0.000 0.824 174 K HN 0.397 nan 8.250 nan 0.000 0.516 175 S N -1.664 114.032 115.700 -0.006 0.000 2.596 175 S HA 0.254 4.723 4.470 -0.001 0.000 0.270 175 S C 0.167 174.681 174.600 -0.143 0.000 1.155 175 S CA -0.858 57.320 58.200 -0.036 0.000 0.827 175 S CB 1.140 64.399 63.200 0.099 0.000 1.130 175 S HN 0.098 nan 8.310 nan 0.000 0.467 176 H N -0.293 118.722 119.070 -0.091 0.000 2.423 176 H HA 0.091 4.647 4.556 -0.000 0.000 0.297 176 H C 1.013 176.205 175.328 -0.226 0.000 1.075 176 H CA 2.240 58.174 56.048 -0.190 0.000 1.342 176 H CB -0.322 29.308 29.762 -0.220 0.000 1.395 176 H HN 0.669 nan 8.280 nan 0.000 0.530 177 Y N 0.705 121.014 120.300 0.014 0.000 2.165 177 Y HA -0.248 4.301 4.550 -0.001 0.000 0.286 177 Y C 2.691 178.532 175.900 -0.098 0.000 1.155 177 Y CA 1.544 59.615 58.100 -0.048 0.000 1.164 177 Y CB 0.028 38.459 38.460 -0.049 0.000 0.978 177 Y HN 0.312 nan 8.280 nan 0.000 0.513 178 E N 0.265 120.483 120.200 0.029 0.000 2.031 178 E HA -0.255 4.095 4.350 -0.001 0.000 0.193 178 E C 2.117 178.507 176.600 -0.351 0.000 0.994 178 E CA 1.293 57.651 56.400 -0.070 0.000 0.800 178 E CB -0.284 29.422 29.700 0.009 0.000 0.752 178 E HN 0.350 nan 8.360 nan 0.000 0.447 179 L N 0.948 121.772 121.223 -0.666 0.000 2.017 179 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 179 L C 2.259 178.842 176.870 -0.479 0.000 1.073 179 L CA 2.351 56.584 54.840 -1.012 0.000 0.745 179 L CB -0.827 40.736 42.059 -0.826 0.000 0.894 179 L HN 0.182 nan 8.230 nan 0.000 0.432 180 A N -0.437 122.226 122.820 -0.261 0.000 1.933 180 A HA -0.082 4.237 4.320 -0.001 0.000 0.218 180 A C 2.465 180.005 177.584 -0.073 0.000 1.175 180 A CA 1.832 53.780 52.037 -0.149 0.000 0.628 180 A CB -1.195 17.748 19.000 -0.095 0.000 0.814 180 A HN 0.611 nan 8.150 nan 0.000 0.444 181 A N 0.234 123.046 122.820 -0.013 0.000 1.902 181 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 181 A C 2.009 179.630 177.584 0.061 0.000 1.181 181 A CA 1.649 53.765 52.037 0.131 0.000 0.623 181 A CB -0.680 18.424 19.000 0.173 0.000 0.818 181 A HN 0.612 nan 8.150 nan 0.000 0.443 182 N N -0.490 118.195 118.700 -0.025 0.000 2.120 182 N HA -0.144 4.595 4.740 -0.001 0.000 0.188 182 N C 1.971 177.472 175.510 -0.015 0.000 1.024 182 N CA 1.345 54.416 53.050 0.035 0.000 0.852 182 N CB -0.269 38.287 38.487 0.116 0.000 1.003 182 N HN 0.500 nan 8.380 nan 0.000 0.424 183 R N 0.929 121.337 120.500 -0.154 0.000 2.080 183 R HA -0.074 4.266 4.340 -0.001 0.000 0.236 183 R C 2.354 178.649 176.300 -0.009 0.000 1.137 183 R CA 1.592 57.543 56.100 -0.249 0.000 0.943 183 R CB -0.356 29.585 30.300 -0.599 0.000 0.846 183 R HN 0.182 nan 8.270 nan 0.000 0.431 184 A N 0.361 123.200 122.820 0.032 0.000 1.873 184 A HA -0.214 4.106 4.320 -0.001 0.000 0.215 184 A C 2.034 179.606 177.584 -0.020 0.000 1.186 184 A CA 1.277 53.384 52.037 0.118 0.000 0.616 184 A CB -0.801 18.344 19.000 0.242 0.000 0.823 184 A HN 0.480 nan 8.150 nan 0.000 0.442 185 Y N 0.776 120.829 120.300 -0.412 0.000 2.128 185 Y HA -0.232 4.318 4.550 -0.001 0.000 0.284 185 Y C 2.441 178.150 175.900 -0.319 0.000 1.154 185 Y CA 2.130 59.781 58.100 -0.749 0.000 1.149 185 Y CB -0.433 37.462 38.460 -0.942 0.000 0.976 185 Y HN 0.262 nan 8.280 nan 0.000 0.505 186 R N -0.712 119.577 120.500 -0.351 0.000 2.081 186 R HA -0.128 4.212 4.340 -0.001 0.000 0.235 186 R C 2.265 178.424 176.300 -0.236 0.000 1.131 186 R CA 1.597 57.502 56.100 -0.326 0.000 0.960 186 R CB -0.669 29.584 30.300 -0.079 0.000 0.856 186 R HN 0.278 nan 8.270 nan 0.000 0.436 187 V N 1.399 121.247 119.914 -0.111 0.000 2.295 187 V HA -0.300 3.820 4.120 -0.001 0.000 0.246 187 V C 2.398 178.411 176.094 -0.135 0.000 1.049 187 V CA 1.846 64.075 62.300 -0.117 0.000 1.024 187 V CB -0.406 31.397 31.823 -0.033 0.000 0.648 187 V HN 0.378 nan 8.190 nan 0.000 0.447 188 M N -0.536 118.989 119.600 -0.124 0.000 2.108 188 M HA -0.243 4.236 4.480 -0.001 0.000 0.261 188 M C 2.331 178.535 176.300 -0.159 0.000 1.066 188 M CA 1.926 57.172 55.300 -0.089 0.000 1.107 188 M CB -0.253 32.333 32.600 -0.023 0.000 1.356 188 M HN 0.243 nan 8.290 nan 0.000 0.406 189 K N -0.527 119.676 120.400 -0.328 0.000 2.063 189 K HA -0.144 4.176 4.320 -0.001 0.000 0.208 189 K C 1.773 178.246 176.600 -0.211 0.000 1.048 189 K CA 1.633 57.731 56.287 -0.315 0.000 0.928 189 K CB -0.380 31.832 32.500 -0.480 0.000 0.713 189 K HN 0.297 nan 8.250 nan 0.000 0.442 190 V N 2.059 121.853 119.914 -0.200 0.000 2.343 190 V HA -0.237 3.883 4.120 -0.001 0.000 0.247 190 V C 2.298 178.361 176.094 -0.053 0.000 1.051 190 V CA 1.516 63.714 62.300 -0.169 0.000 1.036 190 V CB -0.472 31.270 31.823 -0.135 0.000 0.654 190 V HN 0.259 nan 8.190 nan 0.000 0.451 191 L N -0.637 120.587 121.223 0.001 0.000 2.042 191 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 191 L C 2.354 179.262 176.870 0.063 0.000 1.076 191 L CA 1.784 56.674 54.840 0.083 0.000 0.749 191 L CB -0.532 41.556 42.059 0.049 0.000 0.893 191 L HN 0.268 nan 8.230 nan 0.000 0.432 192 I N -0.891 119.675 120.570 -0.007 0.000 2.252 192 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 192 I C 2.620 178.715 176.117 -0.036 0.000 1.102 192 I CA 1.111 62.403 61.300 -0.014 0.000 1.385 192 I CB -0.297 37.685 38.000 -0.030 0.000 1.064 192 I HN 0.321 nan 8.210 nan 0.000 0.414 193 Q N -0.048 119.688 119.800 -0.108 0.000 2.152 193 Q HA -0.233 4.106 4.340 -0.001 0.000 0.206 193 Q C 1.663 177.573 176.000 -0.150 0.000 0.985 193 Q CA 1.803 57.496 55.803 -0.184 0.000 0.863 193 Q CB -0.222 28.310 28.738 -0.343 0.000 0.904 193 Q HN 0.606 nan 8.270 nan 0.000 0.422 194 Y N -1.080 119.202 120.300 -0.031 0.000 2.502 194 Y HA 0.094 4.644 4.550 -0.001 0.000 0.295 194 Y C 1.328 177.223 175.900 -0.007 0.000 1.193 194 Y CA 0.081 58.170 58.100 -0.018 0.000 1.295 194 Y CB 0.727 39.177 38.460 -0.017 0.000 1.059 194 Y HN 0.281 nan 8.280 nan 0.000 0.514 195 G N -0.304 108.563 108.800 0.113 0.000 2.168 195 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.197 195 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.197 195 G C -0.154 174.780 174.900 0.057 0.000 0.997 195 G CA -0.148 44.994 45.100 0.071 0.000 0.658 195 G HN 0.048 nan 8.290 nan 0.000 0.513 196 V N 1.719 121.670 119.914 0.062 0.000 2.637 196 V HA 0.238 4.358 4.120 -0.001 0.000 0.296 196 V C 0.700 176.807 176.094 0.021 0.000 1.046 196 V CA -0.669 61.656 62.300 0.042 0.000 1.066 196 V CB 1.018 32.870 31.823 0.047 0.000 0.968 196 V HN 0.360 nan 8.190 nan 0.000 0.483 197 N N 6.693 125.398 118.700 0.008 0.000 2.452 197 N HA 0.124 4.864 4.740 -0.001 0.000 0.266 197 N C -1.599 173.902 175.510 -0.014 0.000 1.209 197 N CA -1.416 51.632 53.050 -0.004 0.000 0.929 197 N CB 1.271 39.748 38.487 -0.015 0.000 1.063 197 N HN 0.373 nan 8.380 nan 0.000 0.472 198 P HA -0.145 nan 4.420 nan 0.000 0.217 198 P C 1.071 178.372 177.300 0.002 0.000 1.148 198 P CA 1.090 64.200 63.100 0.017 0.000 0.828 198 P CB 0.301 32.020 31.700 0.032 0.000 0.783 199 N N -0.591 118.100 118.700 -0.015 0.000 2.272 199 N HA -0.190 4.550 4.740 -0.001 0.000 0.185 199 N C 1.495 176.890 175.510 -0.192 0.000 1.014 199 N CA 1.227 54.260 53.050 -0.029 0.000 0.870 199 N CB -0.374 38.111 38.487 -0.003 0.000 0.975 199 N HN 0.206 nan 8.380 nan 0.000 0.433 200 Q N -0.955 118.670 119.800 -0.292 0.000 2.360 200 Q HA 0.233 4.573 4.340 -0.001 0.000 0.202 200 Q C -0.466 175.400 176.000 -0.223 0.000 0.915 200 Q CA 0.031 55.487 55.803 -0.579 0.000 0.943 200 Q CB 0.588 29.119 28.738 -0.344 0.000 1.064 200 Q HN 0.350 nan 8.270 nan 0.000 0.511 201 L N 0.198 121.386 121.223 -0.058 0.000 2.342 201 L HA 0.509 4.849 4.340 -0.001 0.000 0.271 201 L C -0.250 176.686 176.870 0.111 0.000 1.008 201 L CA -0.651 54.217 54.840 0.047 0.000 0.818 201 L CB 2.039 44.134 42.059 0.059 0.000 1.296 201 L HN -0.031 nan 8.230 nan 0.000 0.427 202 S N 0.859 116.645 115.700 0.143 0.000 2.625 202 S HA 0.774 5.243 4.470 -0.001 0.000 0.271 202 S C -1.085 173.658 174.600 0.239 0.000 1.161 202 S CA -0.785 57.510 58.200 0.158 0.000 0.820 202 S CB 2.050 65.295 63.200 0.076 0.000 1.137 202 S HN 0.452 nan 8.310 nan 0.000 0.470 203 F N -0.759 119.233 119.950 0.071 0.000 2.588 203 F HA 0.937 5.464 4.527 -0.001 0.000 0.314 203 F C -0.883 174.939 175.800 0.036 0.000 1.069 203 F CA -0.744 57.298 58.000 0.071 0.000 0.931 203 F CB 1.756 40.822 39.000 0.110 0.000 1.260 203 F HN 0.609 nan 8.300 nan 0.000 0.465 204 S N 1.225 116.966 115.700 0.069 0.000 2.548 204 S HA 0.539 5.008 4.470 -0.001 0.000 0.276 204 S C -1.246 173.367 174.600 0.021 0.000 1.129 204 S CA -0.850 57.299 58.200 -0.084 0.000 0.931 204 S CB 1.658 64.837 63.200 -0.034 0.000 1.068 204 S HN 0.869 nan 8.310 nan 0.000 0.480 205 S N 1.421 117.071 115.700 -0.082 0.000 2.457 205 S HA 0.497 4.967 4.470 -0.001 0.000 0.289 205 S C -0.583 173.922 174.600 -0.160 0.000 1.163 205 S CA -0.406 57.779 58.200 -0.025 0.000 1.078 205 S CB 0.204 63.457 63.200 0.088 0.000 0.987 205 S HN 0.696 nan 8.310 nan 0.000 0.482 206 Y N 3.923 124.075 120.300 -0.247 0.000 2.467 206 Y HA 0.289 4.838 4.550 -0.000 0.000 0.250 206 Y C 1.857 177.631 175.900 -0.210 0.000 1.155 206 Y CA 0.257 58.249 58.100 -0.181 0.000 1.249 206 Y CB 0.152 38.355 38.460 -0.427 0.000 1.146 206 Y HN 1.054 nan 8.280 nan 0.000 0.524 207 G N 1.073 109.732 108.800 -0.236 0.000 2.614 207 G HA2 -0.421 3.539 3.960 -0.001 0.000 0.303 207 G HA3 -0.421 3.539 3.960 -0.001 0.000 0.303 207 G C 1.171 175.931 174.900 -0.233 0.000 1.270 207 G CA 0.763 45.554 45.100 -0.515 0.000 0.988 207 G HN 0.555 nan 8.290 nan 0.000 0.551 208 S N 0.158 115.659 115.700 -0.332 0.000 2.631 208 S HA 0.380 4.849 4.470 -0.001 0.000 0.217 208 S C 1.162 175.713 174.600 -0.083 0.000 0.958 208 S CA 1.213 59.274 58.200 -0.232 0.000 0.920 208 S CB -0.493 62.428 63.200 -0.464 0.000 0.776 208 S HN 1.880 nan 8.310 nan 0.000 0.517 209 T N 0.425 114.975 114.554 -0.006 0.000 2.828 209 T HA 0.298 4.647 4.350 -0.001 0.000 0.290 209 T C 0.259 175.081 174.700 0.204 0.000 1.019 209 T CA -0.574 61.585 62.100 0.098 0.000 1.031 209 T CB -0.026 68.934 68.868 0.153 0.000 1.001 209 T HN 0.325 nan 8.240 nan 0.000 0.531 210 N N 0.952 119.735 118.700 0.139 0.000 2.714 210 N HA -0.100 4.640 4.740 -0.001 0.000 0.253 210 N C -2.384 173.095 175.510 -0.053 0.000 1.024 210 N CA 0.468 53.566 53.050 0.080 0.000 0.726 210 N CB -1.227 37.357 38.487 0.163 0.000 0.908 210 N HN 0.665 nan 8.380 nan 0.000 0.542 211 P HA 0.043 nan 4.420 nan 0.000 0.269 211 P C 1.478 178.692 177.300 -0.143 0.000 1.215 211 P CA -0.197 62.840 63.100 -0.106 0.000 0.780 211 P CB 0.515 32.180 31.700 -0.058 0.000 0.898 212 I N -1.549 118.918 120.570 -0.172 0.000 3.226 212 I HA 0.308 4.477 4.170 -0.001 0.000 0.277 212 I C 0.715 176.781 176.117 -0.085 0.000 1.243 212 I CA 0.252 61.467 61.300 -0.142 0.000 1.459 212 I CB -0.145 37.758 38.000 -0.161 0.000 1.093 212 I HN 0.148 nan 8.210 nan 0.000 0.453 213 A N 2.101 124.880 122.820 -0.069 0.000 2.498 213 A HA 0.774 5.094 4.320 -0.001 0.000 0.298 213 A C -2.779 174.783 177.584 -0.037 0.000 1.075 213 A CA -1.537 50.473 52.037 -0.045 0.000 0.714 213 A CB 0.857 19.836 19.000 -0.035 0.000 1.299 213 A HN -0.031 nan 8.150 nan 0.000 0.407 214 P HA 0.119 nan 4.420 nan 0.000 0.271 214 P C -0.519 176.769 177.300 -0.020 0.000 1.218 214 P CA 0.044 63.131 63.100 -0.022 0.000 0.780 214 P CB 0.363 32.053 31.700 -0.017 0.000 0.901 215 N N 1.045 119.733 118.700 -0.021 0.000 2.623 215 N HA -0.025 4.715 4.740 -0.001 0.000 0.263 215 N C 0.550 176.053 175.510 -0.010 0.000 1.218 215 N CA -0.113 52.926 53.050 -0.018 0.000 0.949 215 N CB -0.258 38.212 38.487 -0.028 0.000 1.270 215 N HN 0.439 nan 8.380 nan 0.000 0.507 216 D N -1.648 118.747 120.400 -0.008 0.000 2.338 216 D HA -0.029 4.611 4.640 -0.001 0.000 0.208 216 D C 0.608 176.908 176.300 -0.000 0.000 0.997 216 D CA 0.256 54.254 54.000 -0.004 0.000 0.880 216 D CB 0.041 40.838 40.800 -0.005 0.000 0.980 216 D HN 0.134 nan 8.370 nan 0.000 0.509 217 S N -0.917 114.784 115.700 0.001 0.000 2.634 217 S HA 0.406 4.876 4.470 -0.001 0.000 0.296 217 S C 0.646 175.251 174.600 0.008 0.000 1.104 217 S CA -0.844 57.358 58.200 0.005 0.000 0.920 217 S CB 1.810 65.012 63.200 0.003 0.000 1.111 217 S HN -0.006 nan 8.310 nan 0.000 0.493 218 L N 1.352 122.582 121.223 0.012 0.000 2.042 218 L HA 0.051 4.391 4.340 -0.001 0.000 0.210 218 L C 2.090 178.972 176.870 0.019 0.000 1.076 218 L CA 2.219 57.070 54.840 0.018 0.000 0.749 218 L CB -1.340 40.731 42.059 0.020 0.000 0.893 218 L HN 0.878 nan 8.230 nan 0.000 0.432 219 E N -0.378 119.831 120.200 0.015 0.000 2.152 219 E HA -0.109 4.240 4.350 -0.001 0.000 0.192 219 E C 2.008 178.615 176.600 0.011 0.000 0.983 219 E CA 1.343 57.752 56.400 0.015 0.000 0.818 219 E CB -0.338 29.369 29.700 0.011 0.000 0.758 219 E HN 0.646 nan 8.360 nan 0.000 0.467 220 N N 0.218 118.922 118.700 0.006 0.000 2.142 220 N HA -0.074 4.666 4.740 -0.001 0.000 0.186 220 N C 1.731 177.242 175.510 0.002 0.000 1.023 220 N CA 0.592 53.642 53.050 -0.001 0.000 0.852 220 N CB 0.027 38.510 38.487 -0.006 0.000 0.998 220 N HN 0.007 nan 8.380 nan 0.000 0.424 221 R N 0.705 121.209 120.500 0.007 0.000 2.091 221 R HA -0.098 4.241 4.340 -0.001 0.000 0.238 221 R C 2.178 178.495 176.300 0.028 0.000 1.136 221 R CA 1.301 57.408 56.100 0.012 0.000 0.959 221 R CB -0.325 29.985 30.300 0.017 0.000 0.856 221 R HN 0.327 nan 8.270 nan 0.000 0.437 222 M N 0.595 120.217 119.600 0.036 0.000 2.149 222 M HA -0.211 4.269 4.480 -0.001 0.000 0.261 222 M C 1.983 178.319 176.300 0.060 0.000 1.064 222 M CA 1.710 57.043 55.300 0.055 0.000 1.102 222 M CB -0.213 32.418 32.600 0.051 0.000 1.369 222 M HN 0.061 nan 8.290 nan 0.000 0.408 223 K N -0.031 120.390 120.400 0.035 0.000 2.209 223 K HA -0.096 4.224 4.320 -0.001 0.000 0.204 223 K C 1.358 177.973 176.600 0.025 0.000 1.048 223 K CA 0.905 57.207 56.287 0.026 0.000 0.940 223 K CB -0.371 32.127 32.500 -0.003 0.000 0.729 223 K HN 0.376 nan 8.250 nan 0.000 0.451 224 N N 1.188 119.899 118.700 0.019 0.000 2.512 224 N HA -0.055 4.685 4.740 -0.001 0.000 0.183 224 N C -0.084 175.476 175.510 0.084 0.000 1.073 224 N CA 0.487 53.542 53.050 0.008 0.000 0.911 224 N CB -0.037 38.444 38.487 -0.010 0.000 0.964 224 N HN 0.159 nan 8.380 nan 0.000 0.447 225 N N 2.476 121.252 118.700 0.127 0.000 2.555 225 N HA 0.065 4.804 4.740 -0.001 0.000 0.244 225 N C 0.058 175.769 175.510 0.334 0.000 1.114 225 N CA 0.096 53.263 53.050 0.194 0.000 0.963 225 N CB 0.777 39.373 38.487 0.182 0.000 1.276 225 N HN 0.290 nan 8.380 nan 0.000 0.510 226 R N -0.304 120.425 120.500 0.382 0.000 2.733 226 R HA 0.457 4.797 4.340 -0.001 0.000 0.272 226 R C -2.115 174.534 176.300 0.581 0.000 1.029 226 R CA -0.623 55.778 56.100 0.501 0.000 0.888 226 R CB 0.555 31.012 30.300 0.262 0.000 1.251 226 R HN -0.069 nan 8.270 nan 0.000 0.464 227 V N 1.275 121.559 119.914 0.617 0.000 2.540 227 V HA 0.461 4.581 4.120 -0.001 0.000 0.302 227 V C -0.307 176.032 176.094 0.410 0.000 1.035 227 V CA -0.680 61.962 62.300 0.570 0.000 0.873 227 V CB 1.854 34.061 31.823 0.640 0.000 0.992 227 V HN 0.719 nan 8.190 nan 0.000 0.428 228 E N 4.180 124.632 120.200 0.420 0.000 2.227 228 E HA 0.547 4.897 4.350 -0.001 0.000 0.268 228 E C -1.252 175.508 176.600 0.267 0.000 0.907 228 E CA -0.879 55.684 56.400 0.272 0.000 0.786 228 E CB 2.516 32.474 29.700 0.430 0.000 1.191 228 E HN 0.356 nan 8.360 nan 0.000 0.411 229 I N 2.844 123.447 120.570 0.055 0.000 2.321 229 I HA 0.277 4.446 4.170 -0.001 0.000 0.291 229 I C -0.643 175.396 176.117 -0.130 0.000 0.998 229 I CA -0.335 60.937 61.300 -0.045 0.000 1.227 229 I CB -0.045 37.811 38.000 -0.240 0.000 1.368 229 I HN 0.432 nan 8.210 nan 0.000 0.466 230 F N 6.158 125.980 119.950 -0.214 0.000 2.436 230 F HA 0.479 5.004 4.527 -0.003 0.000 0.340 230 F C -0.005 175.637 175.800 -0.264 0.000 1.113 230 F CA -0.514 57.406 58.000 -0.134 0.000 1.022 230 F CB 1.289 40.288 39.000 -0.002 0.000 1.128 230 F HN 0.168 nan 8.300 nan 0.000 0.466 231 F N 1.352 121.373 119.950 0.118 0.000 2.404 231 F HA 0.402 4.928 4.527 -0.001 0.000 0.339 231 F C 0.453 176.338 175.800 0.141 0.000 1.105 231 F CA -0.646 57.422 58.000 0.114 0.000 1.087 231 F CB 1.679 40.707 39.000 0.046 0.000 1.143 231 F HN 0.269 nan 8.300 nan 0.000 0.491 232 S N 2.474 118.353 115.700 0.298 0.000 2.448 232 S HA 0.591 5.061 4.470 -0.001 0.000 0.320 232 S C -0.569 174.144 174.600 0.188 0.000 1.071 232 S CA -0.223 58.104 58.200 0.212 0.000 1.113 232 S CB 0.687 63.984 63.200 0.160 0.000 0.972 232 S HN 0.770 nan 8.310 nan 0.000 0.465 233 T N 3.116 117.757 114.554 0.145 0.000 2.923 233 T HA 0.453 4.803 4.350 -0.001 0.000 0.311 233 T C -1.224 173.518 174.700 0.069 0.000 1.183 233 T CA -0.730 61.437 62.100 0.112 0.000 1.020 233 T CB 1.307 70.240 68.868 0.108 0.000 1.165 233 T HN 0.781 nan 8.240 nan 0.000 0.482 234 D N 2.273 122.706 120.400 0.054 0.000 2.411 234 D HA 0.504 5.143 4.640 -0.001 0.000 0.251 234 D C 1.477 177.795 176.300 0.031 0.000 1.201 234 D CA -0.016 54.007 54.000 0.037 0.000 0.996 234 D CB 0.458 41.276 40.800 0.030 0.000 1.101 234 D HN 0.550 nan 8.370 nan 0.000 0.504 235 A N 0.392 123.226 122.820 0.023 0.000 1.969 235 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 235 A C 1.847 179.441 177.584 0.016 0.000 1.169 235 A CA 1.093 53.140 52.037 0.016 0.000 0.635 235 A CB -0.678 18.330 19.000 0.013 0.000 0.810 235 A HN 0.594 nan 8.150 nan 0.000 0.445 236 N N 0.530 119.242 118.700 0.019 0.000 2.171 236 N HA -0.105 4.634 4.740 -0.001 0.000 0.184 236 N C 0.878 176.401 175.510 0.022 0.000 1.021 236 N CA 1.439 54.501 53.050 0.019 0.000 0.854 236 N CB -0.449 38.050 38.487 0.019 0.000 0.994 236 N HN 0.375 nan 8.380 nan 0.000 0.426 237 D N 1.206 121.623 120.400 0.027 0.000 2.219 237 D HA -0.073 4.567 4.640 -0.001 0.000 0.205 237 D C 2.058 178.369 176.300 0.020 0.000 0.970 237 D CA 0.089 54.108 54.000 0.031 0.000 0.851 237 D CB -0.213 40.617 40.800 0.049 0.000 0.943 237 D HN 0.175 nan 8.370 nan 0.000 0.488 238 L N 0.996 122.227 121.223 0.012 0.000 2.081 238 L HA -0.263 4.077 4.340 -0.001 0.000 0.212 238 L C 2.317 179.186 176.870 -0.002 0.000 1.080 238 L CA 1.741 56.574 54.840 -0.013 0.000 0.754 238 L CB -0.280 41.770 42.059 -0.016 0.000 0.893 238 L HN 0.057 nan 8.230 nan 0.000 0.433 239 S N -1.016 114.697 115.700 0.022 0.000 2.383 239 S HA -0.207 4.263 4.470 -0.001 0.000 0.227 239 S C 1.946 176.570 174.600 0.039 0.000 1.026 239 S CA 1.071 59.301 58.200 0.050 0.000 0.981 239 S CB -0.422 62.801 63.200 0.038 0.000 0.818 239 S HN 0.478 nan 8.310 nan 0.000 0.472 240 K N 1.042 121.453 120.400 0.019 0.000 2.057 240 K HA 0.064 4.383 4.320 -0.001 0.000 0.207 240 K C 2.093 178.694 176.600 0.002 0.000 1.049 240 K CA 1.636 57.929 56.287 0.011 0.000 0.931 240 K CB -0.495 32.015 32.500 0.017 0.000 0.714 240 K HN 0.449 nan 8.250 nan 0.000 0.440 241 I N 0.240 120.799 120.570 -0.018 0.000 2.179 241 I HA -0.313 3.856 4.170 -0.001 0.000 0.242 241 I C 2.625 178.713 176.117 -0.049 0.000 1.088 241 I CA 1.427 62.676 61.300 -0.085 0.000 1.357 241 I CB -0.530 37.328 38.000 -0.238 0.000 1.051 241 I HN 0.326 nan 8.210 nan 0.000 0.409 242 H N 0.653 119.641 119.070 -0.137 0.000 2.352 242 H HA -0.173 4.384 4.556 0.001 0.000 0.299 242 H C 2.452 177.748 175.328 -0.053 0.000 1.097 242 H CA 1.614 57.598 56.048 -0.107 0.000 1.311 242 H CB 0.340 30.052 29.762 -0.083 0.000 1.377 242 H HN 0.232 nan 8.280 nan 0.000 0.504 243 S N 0.285 115.944 115.700 -0.069 0.000 2.368 243 S HA -0.113 4.356 4.470 -0.001 0.000 0.224 243 S C 2.226 176.792 174.600 -0.056 0.000 1.029 243 S CA 1.146 59.272 58.200 -0.122 0.000 0.988 243 S CB -0.101 63.054 63.200 -0.074 0.000 0.838 243 S HN 0.346 nan 8.310 nan 0.000 0.462 244 I N 1.258 121.819 120.570 -0.014 0.000 2.252 244 I HA -0.170 4.000 4.170 -0.001 0.000 0.245 244 I C 2.035 178.185 176.117 0.055 0.000 1.102 244 I CA 0.997 62.306 61.300 0.014 0.000 1.385 244 I CB -0.297 37.720 38.000 0.027 0.000 1.064 244 I HN 0.229 nan 8.210 nan 0.000 0.414 245 L N 0.122 121.397 121.223 0.087 0.000 2.017 245 L HA -0.261 4.079 4.340 -0.001 0.000 0.208 245 L C 2.194 179.198 176.870 0.223 0.000 1.073 245 L CA 1.322 56.294 54.840 0.220 0.000 0.745 245 L CB -0.718 41.433 42.059 0.153 0.000 0.894 245 L HN 0.246 nan 8.230 nan 0.000 0.432 246 D N 0.178 120.628 120.400 0.084 0.000 2.104 246 D HA -0.191 4.449 4.640 -0.001 0.000 0.194 246 D C 1.924 178.238 176.300 0.023 0.000 0.994 246 D CA 1.420 55.438 54.000 0.029 0.000 0.830 246 D CB -0.378 40.356 40.800 -0.109 0.000 0.959 246 D HN 0.404 nan 8.370 nan 0.000 0.452 247 N N -0.075 118.622 118.700 -0.005 0.000 2.166 247 N HA -0.181 4.558 4.740 -0.001 0.000 0.186 247 N C 1.654 177.126 175.510 -0.063 0.000 1.019 247 N CA 0.879 53.915 53.050 -0.024 0.000 0.856 247 N CB 0.058 38.529 38.487 -0.026 0.000 0.993 247 N HN 0.086 nan 8.380 nan 0.000 0.426 248 E N 0.509 120.649 120.200 -0.099 0.000 2.051 248 E HA -0.036 4.313 4.350 -0.001 0.000 0.189 248 E C 0.887 177.241 176.600 -0.410 0.000 0.979 248 E CA 1.270 57.481 56.400 -0.315 0.000 0.803 248 E CB -0.023 29.370 29.700 -0.512 0.000 0.761 248 E HN 0.300 nan 8.360 nan 0.000 0.451 249 F N -0.146 119.806 119.950 0.004 0.000 2.721 249 F HA 0.349 4.876 4.527 0.000 0.000 0.301 249 F C 0.368 176.155 175.800 -0.021 0.000 1.096 249 F CA 0.000 57.999 58.000 -0.002 0.000 1.308 249 F CB 0.528 39.541 39.000 0.022 0.000 1.086 249 F HN -0.078 nan 8.300 nan 0.000 0.587 250 N N 0.183 118.939 118.700 0.094 0.000 2.664 250 N HA 0.164 4.904 4.740 -0.001 0.000 0.287 250 N C -2.207 173.307 175.510 0.006 0.000 1.869 250 N CA -0.719 52.357 53.050 0.043 0.000 0.832 250 N CB 0.679 39.199 38.487 0.055 0.000 1.293 250 N HN -0.041 nan 8.380 nan 0.000 0.498 251 P HA -0.149 nan 4.420 nan 0.000 0.216 251 P C 0.223 177.572 177.300 0.083 0.000 1.157 251 P CA 1.657 64.734 63.100 -0.040 0.000 0.880 251 P CB 0.277 31.887 31.700 -0.150 0.000 0.791 252 H N 0.000 119.057 119.070 -0.021 0.000 2.539 252 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 252 H CA 0.000 56.036 56.048 -0.020 0.000 1.023 252 H CB 0.000 29.752 29.762 -0.017 0.000 1.292 252 H HN 0.000 nan 8.280 nan 0.000 0.496