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 3imp_1_B DATA FIRST_RESID 119 DATA SEQUENCE GIDPFTFENA TSDAINQDMM LYIERIAKII QKLPKRVHIN VRGFTDDTPL DATA SEQUENCE VKTRFKSHYE LAANRAYRVM KVLIQYGVNP NQLSFSSYGS TNPIAPNDSL DATA SEQUENCE ENRMKNNRVE IFFSTDANDL SKIHSILDNE FNP 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 3.963 3.960 0.005 0.000 0.244 119 G C 0.000 174.800 174.900 -0.166 0.000 0.946 119 G CA 0.000 45.039 45.100 -0.102 0.000 0.502 120 I N 2.691 123.117 120.570 -0.239 0.000 2.308 120 I HA 0.193 4.366 4.170 0.005 0.000 0.293 120 I C -0.129 175.860 176.117 -0.214 0.000 1.078 120 I CA -0.415 60.656 61.300 -0.382 0.000 1.292 120 I CB 0.649 38.326 38.000 -0.539 0.000 1.423 120 I HN 0.248 nan 8.210 nan 0.000 0.493 121 D N 8.763 129.078 120.400 -0.142 0.000 2.362 121 D HA 0.191 4.834 4.640 0.005 0.000 0.242 121 D C -1.893 174.353 176.300 -0.091 0.000 1.132 121 D CA -0.919 53.026 54.000 -0.093 0.000 0.907 121 D CB 0.425 41.163 40.800 -0.102 0.000 1.195 121 D HN 0.237 nan 8.370 nan 0.000 0.429 122 P HA 0.150 nan 4.420 nan 0.000 0.277 122 P C -0.545 176.623 177.300 -0.220 0.000 1.276 122 P CA -0.348 62.605 63.100 -0.245 0.000 0.788 122 P CB 0.357 32.023 31.700 -0.057 0.000 1.114 123 F N -0.996 119.029 119.950 0.125 0.000 2.411 123 F HA 0.314 4.844 4.527 0.005 0.000 0.350 123 F C 1.044 176.842 175.800 -0.003 0.000 1.114 123 F CA -0.062 57.966 58.000 0.046 0.000 1.135 123 F CB 0.194 39.146 39.000 -0.079 0.000 1.120 123 F HN -0.038 nan 8.300 nan 0.000 0.495 124 T N 4.389 119.005 114.554 0.103 0.000 2.779 124 T HA 0.480 4.833 4.350 0.005 0.000 0.280 124 T C -0.362 174.321 174.700 -0.029 0.000 0.987 124 T CA -0.479 61.683 62.100 0.103 0.000 0.966 124 T CB 0.377 69.296 68.868 0.086 0.000 0.933 124 T HN 0.161 nan 8.240 nan 0.000 0.442 125 F N 1.479 121.505 119.950 0.128 0.000 2.380 125 F HA 0.267 4.797 4.527 0.005 0.000 0.325 125 F C 1.967 177.814 175.800 0.079 0.000 1.136 125 F CA -0.571 57.489 58.000 0.100 0.000 1.171 125 F CB 0.739 39.790 39.000 0.085 0.000 1.230 125 F HN 0.541 nan 8.300 nan 0.000 0.554 126 E N 0.855 121.194 120.200 0.232 0.000 2.028 126 E HA -0.153 4.201 4.350 0.005 0.000 0.191 126 E C 0.142 176.825 176.600 0.138 0.000 0.988 126 E CA 1.152 57.637 56.400 0.141 0.000 0.799 126 E CB -0.337 29.430 29.700 0.113 0.000 0.755 126 E HN 0.670 nan 8.360 nan 0.000 0.447 127 N N -1.828 116.964 118.700 0.154 0.000 2.362 127 N HA 0.348 5.091 4.740 0.005 0.000 0.299 127 N C 0.439 176.018 175.510 0.116 0.000 1.170 127 N CA 0.242 53.363 53.050 0.117 0.000 0.825 127 N CB 1.266 39.809 38.487 0.095 0.000 1.299 127 N HN -0.097 nan 8.380 nan 0.000 0.502 128 A N 0.495 123.369 122.820 0.090 0.000 1.915 128 A HA -0.244 4.079 4.320 0.005 0.000 0.220 128 A C 1.657 179.270 177.584 0.048 0.000 1.198 128 A CA 2.829 54.911 52.037 0.076 0.000 0.647 128 A CB -1.638 17.405 19.000 0.072 0.000 0.825 128 A HN 0.974 nan 8.150 nan 0.000 0.456 129 T N -3.618 110.969 114.554 0.056 0.000 3.134 129 T HA 0.413 4.766 4.350 0.005 0.000 0.260 129 T C 0.400 175.151 174.700 0.085 0.000 1.027 129 T CA 0.537 62.664 62.100 0.046 0.000 0.913 129 T CB -0.193 68.734 68.868 0.097 0.000 1.046 129 T HN 0.446 nan 8.240 nan 0.000 0.553 130 S N 1.897 117.638 115.700 0.069 0.000 2.565 130 S HA 0.450 4.923 4.470 0.005 0.000 0.290 130 S C -0.051 174.553 174.600 0.007 0.000 1.150 130 S CA -0.589 57.685 58.200 0.123 0.000 1.058 130 S CB 1.142 64.438 63.200 0.161 0.000 1.032 130 S HN 0.437 nan 8.310 nan 0.000 0.510 131 D N 2.118 122.565 120.400 0.077 0.000 2.593 131 D HA 0.300 4.943 4.640 0.005 0.000 0.241 131 D C 0.270 176.710 176.300 0.233 0.000 1.257 131 D CA -0.353 53.622 54.000 -0.042 0.000 0.828 131 D CB -0.041 40.733 40.800 -0.043 0.000 1.049 131 D HN 0.508 nan 8.370 nan 0.000 0.490 132 A N 0.672 123.671 122.820 0.299 0.000 2.363 132 A HA 0.538 4.861 4.320 0.005 0.000 0.270 132 A C 0.137 177.885 177.584 0.274 0.000 1.121 132 A CA -0.478 51.702 52.037 0.238 0.000 0.800 132 A CB 0.317 19.417 19.000 0.167 0.000 1.052 132 A HN 0.354 nan 8.150 nan 0.000 0.493 133 I N 3.492 124.154 120.570 0.154 0.000 2.328 133 I HA 0.155 4.328 4.170 0.005 0.000 0.287 133 I C -0.015 176.114 176.117 0.021 0.000 1.012 133 I CA -0.703 60.624 61.300 0.046 0.000 1.195 133 I CB 0.903 38.905 38.000 0.002 0.000 1.350 133 I HN 0.856 nan 8.210 nan 0.000 0.464 134 N N 5.112 123.815 118.700 0.004 0.000 2.381 134 N HA -0.006 4.738 4.740 0.005 0.000 0.254 134 N C 0.631 176.149 175.510 0.014 0.000 1.264 134 N CA -0.371 52.689 53.050 0.017 0.000 0.942 134 N CB 0.612 39.113 38.487 0.023 0.000 1.190 134 N HN 0.389 nan 8.380 nan 0.000 0.495 135 Q N -0.535 119.279 119.800 0.024 0.000 2.226 135 Q HA -0.131 4.213 4.340 0.005 0.000 0.204 135 Q C 0.902 176.923 176.000 0.035 0.000 0.975 135 Q CA 1.385 57.207 55.803 0.031 0.000 0.866 135 Q CB -0.545 28.210 28.738 0.029 0.000 0.915 135 Q HN 0.739 nan 8.270 nan 0.000 0.440 136 D N -0.851 119.568 120.400 0.031 0.000 2.097 136 D HA -0.163 4.480 4.640 0.005 0.000 0.195 136 D C 1.718 178.063 176.300 0.076 0.000 0.989 136 D CA 1.265 55.290 54.000 0.040 0.000 0.827 136 D CB 0.030 40.846 40.800 0.026 0.000 0.966 136 D HN 0.362 nan 8.370 nan 0.000 0.456 137 M N -0.230 119.400 119.600 0.050 0.000 2.254 137 M HA -0.123 4.360 4.480 0.005 0.000 0.265 137 M C 1.972 178.286 176.300 0.023 0.000 1.066 137 M CA 0.689 56.025 55.300 0.059 0.000 1.123 137 M CB 0.088 32.634 32.600 -0.090 0.000 1.388 137 M HN -0.070 nan 8.290 nan 0.000 0.425 138 M N 0.523 120.136 119.600 0.021 0.000 2.108 138 M HA -0.197 4.286 4.480 0.005 0.000 0.261 138 M C 2.067 178.413 176.300 0.078 0.000 1.066 138 M CA 1.724 57.062 55.300 0.063 0.000 1.107 138 M CB -1.317 31.340 32.600 0.096 0.000 1.356 138 M HN 0.371 nan 8.290 nan 0.000 0.406 139 L N -1.740 119.530 121.223 0.078 0.000 2.083 139 L HA -0.238 4.105 4.340 0.005 0.000 0.209 139 L C 2.559 179.522 176.870 0.154 0.000 1.083 139 L CA 1.141 56.019 54.840 0.063 0.000 0.752 139 L CB -0.899 41.196 42.059 0.060 0.000 0.899 139 L HN 0.177 nan 8.230 nan 0.000 0.433 140 Y N 0.719 121.064 120.300 0.075 0.000 2.220 140 Y HA -0.122 4.432 4.550 0.005 0.000 0.291 140 Y C 2.329 178.389 175.900 0.267 0.000 1.129 140 Y CA 0.908 59.123 58.100 0.192 0.000 1.161 140 Y CB -0.303 38.315 38.460 0.263 0.000 0.997 140 Y HN 0.010 nan 8.280 nan 0.000 0.522 141 I N 0.292 120.877 120.570 0.026 0.000 2.264 141 I HA -0.314 3.859 4.170 0.005 0.000 0.248 141 I C 2.539 178.660 176.117 0.008 0.000 1.111 141 I CA 1.955 63.164 61.300 -0.152 0.000 1.382 141 I CB -0.464 37.321 38.000 -0.359 0.000 1.060 141 I HN 0.281 nan 8.210 nan 0.000 0.418 142 E N 1.174 121.342 120.200 -0.054 0.000 2.072 142 E HA -0.237 4.116 4.350 0.005 0.000 0.191 142 E C 2.408 178.938 176.600 -0.117 0.000 0.985 142 E CA 0.925 57.143 56.400 -0.303 0.000 0.801 142 E CB 0.044 29.293 29.700 -0.752 0.000 0.750 142 E HN 0.343 nan 8.360 nan 0.000 0.452 143 R N 0.252 120.755 120.500 0.005 0.000 2.083 143 R HA -0.137 4.206 4.340 0.005 0.000 0.237 143 R C 2.401 178.779 176.300 0.131 0.000 1.137 143 R CA 1.324 57.476 56.100 0.087 0.000 0.951 143 R CB -0.162 30.285 30.300 0.244 0.000 0.851 143 R HN 0.268 nan 8.270 nan 0.000 0.434 144 I N 0.586 121.247 120.570 0.150 0.000 2.264 144 I HA -0.234 3.939 4.170 0.005 0.000 0.248 144 I C 2.425 178.628 176.117 0.143 0.000 1.111 144 I CA 1.386 62.790 61.300 0.172 0.000 1.382 144 I CB -1.292 36.798 38.000 0.150 0.000 1.060 144 I HN 0.216 nan 8.210 nan 0.000 0.418 145 A N 0.479 123.359 122.820 0.100 0.000 1.969 145 A HA -0.174 4.149 4.320 0.005 0.000 0.218 145 A C 2.190 179.820 177.584 0.078 0.000 1.169 145 A CA 1.264 53.360 52.037 0.097 0.000 0.635 145 A CB -0.263 18.812 19.000 0.126 0.000 0.810 145 A HN 0.191 nan 8.150 nan 0.000 0.445 146 K N 0.049 120.479 120.400 0.050 0.000 2.057 146 K HA 0.003 4.326 4.320 0.005 0.000 0.206 146 K C 1.738 178.369 176.600 0.051 0.000 1.050 146 K CA 0.747 57.052 56.287 0.030 0.000 0.935 146 K CB -0.680 31.815 32.500 -0.008 0.000 0.715 146 K HN 0.404 nan 8.250 nan 0.000 0.439 147 I N 1.379 122.000 120.570 0.084 0.000 2.099 147 I HA -0.229 3.944 4.170 0.005 0.000 0.239 147 I C 2.307 178.504 176.117 0.132 0.000 1.066 147 I CA 1.135 62.501 61.300 0.111 0.000 1.324 147 I CB -1.011 37.108 38.000 0.198 0.000 1.037 147 I HN 0.040 nan 8.210 nan 0.000 0.401 148 I N 0.390 121.064 120.570 0.172 0.000 2.181 148 I HA -0.396 3.777 4.170 0.005 0.000 0.247 148 I C 2.498 178.680 176.117 0.110 0.000 1.081 148 I CA 1.582 62.985 61.300 0.171 0.000 1.340 148 I CB -0.489 37.600 38.000 0.147 0.000 1.036 148 I HN 0.374 nan 8.210 nan 0.000 0.417 149 Q N 0.274 120.122 119.800 0.081 0.000 2.364 149 Q HA -0.170 4.173 4.340 0.005 0.000 0.207 149 Q C 1.917 177.946 176.000 0.048 0.000 0.970 149 Q CA 1.003 56.840 55.803 0.057 0.000 0.888 149 Q CB 0.033 28.799 28.738 0.046 0.000 0.951 149 Q HN 0.489 nan 8.270 nan 0.000 0.469 150 K N -0.203 120.227 120.400 0.050 0.000 2.418 150 K HA 0.085 4.408 4.320 0.005 0.000 0.195 150 K C 0.254 176.880 176.600 0.044 0.000 1.035 150 K CA 0.085 56.394 56.287 0.037 0.000 1.003 150 K CB 0.298 32.812 32.500 0.023 0.000 0.793 150 K HN 0.125 nan 8.250 nan 0.000 0.494 151 L N 2.195 123.458 121.223 0.066 0.000 2.453 151 L HA 0.190 4.534 4.340 0.005 0.000 0.261 151 L C -2.068 174.844 176.870 0.070 0.000 1.179 151 L CA -2.272 52.612 54.840 0.074 0.000 0.813 151 L CB -0.234 41.897 42.059 0.120 0.000 1.110 151 L HN -0.167 nan 8.230 nan 0.000 0.466 152 P HA 0.023 nan 4.420 nan 0.000 0.266 152 P C -0.150 177.202 177.300 0.087 0.000 1.195 152 P CA -0.108 63.033 63.100 0.068 0.000 0.768 152 P CB 0.533 32.273 31.700 0.066 0.000 0.838 153 K N 1.531 121.977 120.400 0.077 0.000 2.280 153 K HA -0.101 4.222 4.320 0.005 0.000 0.202 153 K C 1.626 178.311 176.600 0.142 0.000 1.047 153 K CA 1.334 57.672 56.287 0.086 0.000 0.942 153 K CB -0.161 32.379 32.500 0.068 0.000 0.739 153 K HN 0.307 nan 8.250 nan 0.000 0.457 154 R N -0.280 120.307 120.500 0.144 0.000 2.297 154 R HA 0.104 4.448 4.340 0.005 0.000 0.197 154 R C -0.343 176.102 176.300 0.241 0.000 0.943 154 R CA -0.005 56.199 56.100 0.173 0.000 1.038 154 R CB 0.447 30.806 30.300 0.098 0.000 0.957 154 R HN -0.100 nan 8.270 nan 0.000 0.484 155 V N 1.750 121.814 119.914 0.250 0.000 2.461 155 V HA 0.106 4.230 4.120 0.005 0.000 0.275 155 V C 0.220 176.547 176.094 0.388 0.000 1.047 155 V CA -0.236 62.234 62.300 0.285 0.000 0.955 155 V CB 1.014 32.976 31.823 0.232 0.000 0.988 155 V HN 0.255 nan 8.190 nan 0.000 0.471 156 H N 4.609 123.756 119.070 0.127 0.000 2.616 156 H HA 0.570 5.129 4.556 0.004 0.000 0.353 156 H C -0.941 174.444 175.328 0.095 0.000 1.170 156 H CA -1.051 55.059 56.048 0.103 0.000 1.212 156 H CB 2.447 32.257 29.762 0.081 0.000 1.653 156 H HN 0.342 nan 8.280 nan 0.000 0.537 157 I N 2.424 123.074 120.570 0.134 0.000 2.410 157 I HA 0.085 4.258 4.170 0.005 0.000 0.286 157 I C -0.042 176.115 176.117 0.066 0.000 1.009 157 I CA -0.382 60.929 61.300 0.019 0.000 1.111 157 I CB 1.300 39.276 38.000 -0.039 0.000 1.262 157 I HN 0.557 nan 8.210 nan 0.000 0.443 158 N N 6.380 125.130 118.700 0.083 0.000 2.424 158 N HA 0.377 5.120 4.740 0.005 0.000 0.271 158 N C -1.350 174.250 175.510 0.149 0.000 0.985 158 N CA -0.302 52.821 53.050 0.123 0.000 0.921 158 N CB 2.225 40.784 38.487 0.121 0.000 1.149 158 N HN 0.260 nan 8.380 nan 0.000 0.492 159 V N 4.754 124.773 119.914 0.176 0.000 2.333 159 V HA 0.396 4.519 4.120 0.005 0.000 0.274 159 V C 0.366 176.601 176.094 0.235 0.000 1.028 159 V CA -0.546 61.883 62.300 0.215 0.000 0.851 159 V CB 0.549 32.497 31.823 0.207 0.000 1.000 159 V HN 0.545 nan 8.190 nan 0.000 0.456 160 R N 3.173 123.817 120.500 0.240 0.000 2.387 160 R HA 0.651 4.994 4.340 0.005 0.000 0.314 160 R C 0.271 176.597 176.300 0.043 0.000 0.958 160 R CA -0.419 55.766 56.100 0.142 0.000 0.846 160 R CB 2.153 32.521 30.300 0.112 0.000 1.147 160 R HN 0.848 nan 8.270 nan 0.000 0.447 161 G N 2.629 111.346 108.800 -0.139 0.000 2.388 161 G HA2 0.645 4.608 3.960 0.005 0.000 0.330 161 G HA3 0.645 4.608 3.960 0.005 0.000 0.330 161 G C -1.007 173.584 174.900 -0.514 0.000 1.142 161 G CA -0.295 44.720 45.100 -0.141 0.000 0.908 161 G HN 0.359 nan 8.290 nan 0.000 0.473 162 F N -0.240 119.778 119.950 0.112 0.000 2.613 162 F HA 0.718 5.248 4.527 0.005 0.000 0.314 162 F C 0.508 176.307 175.800 -0.001 0.000 1.075 162 F CA -0.759 57.276 58.000 0.059 0.000 0.945 162 F CB 2.827 41.856 39.000 0.049 0.000 1.310 162 F HN 0.653 nan 8.300 nan 0.000 0.467 163 T N -2.488 112.164 114.554 0.164 0.000 2.901 163 T HA 0.562 4.916 4.350 0.005 0.000 0.293 163 T C -0.851 173.864 174.700 0.025 0.000 1.084 163 T CA -0.917 61.227 62.100 0.074 0.000 1.008 163 T CB 1.898 70.815 68.868 0.083 0.000 1.170 163 T HN 0.566 nan 8.240 nan 0.000 0.509 164 D N 0.101 120.509 120.400 0.014 0.000 2.325 164 D HA 0.197 4.840 4.640 0.005 0.000 0.262 164 D C 0.159 176.361 176.300 -0.165 0.000 1.263 164 D CA -0.312 53.665 54.000 -0.038 0.000 1.020 164 D CB 0.008 40.812 40.800 0.007 0.000 1.117 164 D HN 0.685 nan 8.370 nan 0.000 0.545 165 D N -2.613 117.696 120.400 -0.152 0.000 2.755 165 D HA 0.111 4.754 4.640 0.005 0.000 0.257 165 D C -0.459 175.828 176.300 -0.021 0.000 1.291 165 D CA -0.584 53.265 54.000 -0.252 0.000 0.836 165 D CB -0.713 39.975 40.800 -0.185 0.000 1.059 165 D HN 0.141 nan 8.370 nan 0.000 0.486 166 T N 2.764 117.376 114.554 0.097 0.000 2.769 166 T HA 0.208 4.561 4.350 0.005 0.000 0.293 166 T C -2.290 172.548 174.700 0.229 0.000 0.931 166 T CA -0.822 61.360 62.100 0.137 0.000 1.139 166 T CB 0.788 69.719 68.868 0.106 0.000 0.881 166 T HN 0.077 nan 8.240 nan 0.000 0.532 167 P HA 0.032 nan 4.420 nan 0.000 0.264 167 P C 0.443 177.774 177.300 0.053 0.000 1.179 167 P CA 0.161 63.328 63.100 0.111 0.000 0.763 167 P CB 0.457 32.199 31.700 0.069 0.000 0.806 168 L N 2.046 123.264 121.223 -0.009 0.000 2.607 168 L HA 0.064 4.408 4.340 0.005 0.000 0.228 168 L C 0.473 177.345 176.870 0.002 0.000 1.123 168 L CA -0.211 54.602 54.840 -0.045 0.000 0.890 168 L CB 0.095 42.059 42.059 -0.158 0.000 1.103 168 L HN 0.177 nan 8.230 nan 0.000 0.468 169 V N 1.228 121.150 119.914 0.012 0.000 3.230 169 V HA -0.087 4.036 4.120 0.005 0.000 0.302 169 V C 1.395 177.501 176.094 0.019 0.000 1.158 169 V CA 1.347 63.655 62.300 0.014 0.000 1.279 169 V CB 0.075 31.907 31.823 0.016 0.000 0.983 169 V HN 0.588 nan 8.190 nan 0.000 0.506 170 K N 1.008 121.415 120.400 0.012 0.000 3.129 170 K HA -0.171 4.152 4.320 0.005 0.000 0.273 170 K C 0.204 176.813 176.600 0.015 0.000 1.123 170 K CA 1.498 57.791 56.287 0.010 0.000 0.800 170 K CB -2.827 29.682 32.500 0.015 0.000 1.238 170 K HN 1.627 nan 8.250 nan 0.000 0.492 171 T N -4.318 110.243 114.554 0.013 0.000 2.841 171 T HA 0.643 4.996 4.350 0.005 0.000 0.296 171 T C 1.047 175.704 174.700 -0.071 0.000 1.166 171 T CA -0.342 61.761 62.100 0.005 0.000 1.007 171 T CB 1.655 70.597 68.868 0.123 0.000 1.253 171 T HN 0.673 nan 8.240 nan 0.000 0.511 172 R N -0.285 120.081 120.500 -0.224 0.000 2.120 172 R HA 0.048 4.391 4.340 0.005 0.000 0.234 172 R C -0.226 175.900 176.300 -0.290 0.000 1.123 172 R CA 0.722 56.624 56.100 -0.330 0.000 0.975 172 R CB -0.749 29.252 30.300 -0.497 0.000 0.866 172 R HN 0.464 nan 8.270 nan 0.000 0.446 173 F N 2.264 122.185 119.950 -0.048 0.000 2.504 173 F HA 0.206 4.736 4.527 0.005 0.000 0.369 173 F C 1.319 177.076 175.800 -0.071 0.000 1.082 173 F CA -0.261 57.703 58.000 -0.061 0.000 1.216 173 F CB 1.135 40.087 39.000 -0.081 0.000 1.108 173 F HN -0.164 nan 8.300 nan 0.000 0.554 174 K N 0.914 121.388 120.400 0.123 0.000 2.426 174 K HA 0.085 4.409 4.320 0.005 0.000 0.193 174 K C 0.043 176.667 176.600 0.040 0.000 1.028 174 K CA 0.447 56.767 56.287 0.055 0.000 1.047 174 K CB 0.198 32.724 32.500 0.043 0.000 0.821 174 K HN 0.689 nan 8.250 nan 0.000 0.513 175 S N -2.098 113.624 115.700 0.035 0.000 2.597 175 S HA 0.149 4.623 4.470 0.005 0.000 0.274 175 S C 0.073 174.624 174.600 -0.082 0.000 1.132 175 S CA -0.869 57.329 58.200 -0.003 0.000 0.835 175 S CB 0.702 63.973 63.200 0.119 0.000 1.092 175 S HN 0.159 nan 8.310 nan 0.000 0.457 176 H N 0.556 119.598 119.070 -0.046 0.000 2.422 176 H HA 0.024 4.583 4.556 0.005 0.000 0.298 176 H C 1.119 176.338 175.328 -0.182 0.000 1.098 176 H CA 2.702 58.655 56.048 -0.158 0.000 1.315 176 H CB -0.337 29.297 29.762 -0.213 0.000 1.382 176 H HN 0.670 nan 8.280 nan 0.000 0.523 177 Y N 0.731 121.064 120.300 0.055 0.000 2.274 177 Y HA -0.188 4.365 4.550 0.005 0.000 0.290 177 Y C 2.356 178.239 175.900 -0.029 0.000 1.145 177 Y CA 1.141 59.237 58.100 -0.006 0.000 1.203 177 Y CB 0.059 38.510 38.460 -0.016 0.000 0.984 177 Y HN 0.305 nan 8.280 nan 0.000 0.533 178 E N -0.359 119.923 120.200 0.137 0.000 2.072 178 E HA -0.191 4.162 4.350 0.005 0.000 0.190 178 E C 1.990 178.566 176.600 -0.040 0.000 0.982 178 E CA 0.920 57.394 56.400 0.123 0.000 0.803 178 E CB -0.235 29.596 29.700 0.219 0.000 0.755 178 E HN 0.261 nan 8.360 nan 0.000 0.453 179 L N 1.251 122.265 121.223 -0.348 0.000 1.994 179 L HA -0.143 4.201 4.340 0.005 0.000 0.208 179 L C 2.222 178.815 176.870 -0.461 0.000 1.071 179 L CA 2.263 56.571 54.840 -0.888 0.000 0.745 179 L CB -0.912 40.611 42.059 -0.894 0.000 0.892 179 L HN 0.039 nan 8.230 nan 0.000 0.431 180 A N -0.570 122.107 122.820 -0.238 0.000 1.940 180 A HA -0.110 4.214 4.320 0.005 0.000 0.219 180 A C 2.434 179.986 177.584 -0.053 0.000 1.176 180 A CA 1.982 53.934 52.037 -0.141 0.000 0.631 180 A CB -1.183 17.765 19.000 -0.087 0.000 0.814 180 A HN 0.621 nan 8.150 nan 0.000 0.446 181 A N 0.020 122.855 122.820 0.024 0.000 1.898 181 A HA -0.181 4.142 4.320 0.005 0.000 0.216 181 A C 2.008 179.658 177.584 0.109 0.000 1.181 181 A CA 1.539 53.671 52.037 0.159 0.000 0.620 181 A CB -0.627 18.494 19.000 0.201 0.000 0.819 181 A HN 0.609 nan 8.150 nan 0.000 0.442 182 N N -0.424 118.294 118.700 0.030 0.000 2.120 182 N HA -0.135 4.609 4.740 0.005 0.000 0.188 182 N C 1.953 177.461 175.510 -0.003 0.000 1.024 182 N CA 1.274 54.358 53.050 0.058 0.000 0.852 182 N CB -0.233 38.349 38.487 0.158 0.000 1.003 182 N HN 0.493 nan 8.380 nan 0.000 0.424 183 R N 0.791 121.200 120.500 -0.152 0.000 2.081 183 R HA -0.035 4.309 4.340 0.005 0.000 0.235 183 R C 2.272 178.594 176.300 0.037 0.000 1.131 183 R CA 1.405 57.376 56.100 -0.214 0.000 0.960 183 R CB -0.212 29.712 30.300 -0.628 0.000 0.856 183 R HN 0.176 nan 8.270 nan 0.000 0.436 184 A N 0.262 123.119 122.820 0.062 0.000 1.872 184 A HA -0.178 4.145 4.320 0.005 0.000 0.214 184 A C 1.971 179.553 177.584 -0.003 0.000 1.187 184 A CA 0.940 53.057 52.037 0.134 0.000 0.614 184 A CB -0.718 18.430 19.000 0.247 0.000 0.826 184 A HN 0.435 nan 8.150 nan 0.000 0.442 185 Y N 0.820 120.895 120.300 -0.375 0.000 2.114 185 Y HA -0.266 4.287 4.550 0.005 0.000 0.282 185 Y C 2.469 178.178 175.900 -0.318 0.000 1.165 185 Y CA 2.241 59.904 58.100 -0.727 0.000 1.148 185 Y CB -0.413 37.504 38.460 -0.905 0.000 0.972 185 Y HN 0.236 nan 8.280 nan 0.000 0.504 186 R N -0.539 119.781 120.500 -0.300 0.000 2.083 186 R HA -0.171 4.173 4.340 0.005 0.000 0.237 186 R C 2.236 178.376 176.300 -0.267 0.000 1.137 186 R CA 1.886 57.800 56.100 -0.310 0.000 0.951 186 R CB -0.814 29.452 30.300 -0.057 0.000 0.851 186 R HN 0.309 nan 8.270 nan 0.000 0.434 187 V N 1.527 121.360 119.914 -0.136 0.000 2.287 187 V HA -0.334 3.790 4.120 0.005 0.000 0.248 187 V C 2.423 178.409 176.094 -0.180 0.000 1.053 187 V CA 2.106 64.309 62.300 -0.162 0.000 1.027 187 V CB -0.455 31.315 31.823 -0.088 0.000 0.646 187 V HN 0.412 nan 8.190 nan 0.000 0.447 188 M N -0.188 119.314 119.600 -0.164 0.000 2.117 188 M HA -0.242 4.241 4.480 0.005 0.000 0.262 188 M C 2.341 178.510 176.300 -0.218 0.000 1.065 188 M CA 2.183 57.404 55.300 -0.131 0.000 1.114 188 M CB -0.306 32.258 32.600 -0.059 0.000 1.361 188 M HN 0.250 nan 8.290 nan 0.000 0.408 189 K N -0.283 119.875 120.400 -0.404 0.000 2.103 189 K HA -0.146 4.177 4.320 0.005 0.000 0.207 189 K C 1.560 177.983 176.600 -0.295 0.000 1.048 189 K CA 1.780 57.818 56.287 -0.415 0.000 0.930 189 K CB -0.116 31.981 32.500 -0.672 0.000 0.716 189 K HN 0.327 nan 8.250 nan 0.000 0.444 190 V N 1.664 121.409 119.914 -0.282 0.000 2.358 190 V HA -0.227 3.897 4.120 0.005 0.000 0.246 190 V C 2.296 178.266 176.094 -0.207 0.000 1.047 190 V CA 1.405 63.538 62.300 -0.279 0.000 1.035 190 V CB -0.306 31.383 31.823 -0.224 0.000 0.658 190 V HN 0.334 nan 8.190 nan 0.000 0.452 191 L N -0.738 120.418 121.223 -0.111 0.000 2.079 191 L HA -0.201 4.142 4.340 0.005 0.000 0.210 191 L C 2.319 179.181 176.870 -0.013 0.000 1.081 191 L CA 1.685 56.520 54.840 -0.008 0.000 0.752 191 L CB -0.414 41.643 42.059 -0.004 0.000 0.896 191 L HN 0.292 nan 8.230 nan 0.000 0.433 192 I N -0.832 119.695 120.570 -0.073 0.000 2.252 192 I HA -0.306 3.867 4.170 0.005 0.000 0.245 192 I C 2.652 178.718 176.117 -0.086 0.000 1.102 192 I CA 1.075 62.338 61.300 -0.062 0.000 1.385 192 I CB -0.213 37.743 38.000 -0.073 0.000 1.064 192 I HN 0.308 nan 8.210 nan 0.000 0.414 193 Q N 0.437 120.128 119.800 -0.183 0.000 2.152 193 Q HA -0.234 4.110 4.340 0.005 0.000 0.206 193 Q C 1.317 177.173 176.000 -0.240 0.000 0.985 193 Q CA 1.836 57.474 55.803 -0.275 0.000 0.863 193 Q CB -0.105 28.351 28.738 -0.469 0.000 0.904 193 Q HN 0.589 nan 8.270 nan 0.000 0.422 194 Y N -1.344 118.933 120.300 -0.039 0.000 2.496 194 Y HA 0.200 4.753 4.550 0.005 0.000 0.313 194 Y C 1.214 177.106 175.900 -0.014 0.000 1.184 194 Y CA -0.148 57.938 58.100 -0.024 0.000 1.275 194 Y CB 0.539 38.984 38.460 -0.025 0.000 1.103 194 Y HN 0.351 nan 8.280 nan 0.000 0.513 195 G N -0.442 108.412 108.800 0.089 0.000 2.176 195 G HA2 -0.272 3.692 3.960 0.005 0.000 0.232 195 G HA3 -0.272 3.692 3.960 0.005 0.000 0.232 195 G C -0.050 174.875 174.900 0.043 0.000 0.986 195 G CA -0.085 45.050 45.100 0.059 0.000 0.643 195 G HN 0.094 nan 8.290 nan 0.000 0.522 196 V N 1.906 121.845 119.914 0.043 0.000 2.521 196 V HA 0.270 4.394 4.120 0.005 0.000 0.286 196 V C 1.056 177.154 176.094 0.007 0.000 1.034 196 V CA -0.436 61.881 62.300 0.028 0.000 1.045 196 V CB 1.287 33.130 31.823 0.032 0.000 0.974 196 V HN 0.463 nan 8.190 nan 0.000 0.480 197 N N 7.689 126.388 118.700 -0.001 0.000 2.386 197 N HA 0.013 4.756 4.740 0.005 0.000 0.273 197 N C -1.478 174.018 175.510 -0.023 0.000 1.331 197 N CA -1.321 51.721 53.050 -0.013 0.000 0.891 197 N CB 1.180 39.653 38.487 -0.023 0.000 1.139 197 N HN 0.312 nan 8.380 nan 0.000 0.487 198 P HA -0.139 nan 4.420 nan 0.000 0.218 198 P C 0.837 178.138 177.300 0.001 0.000 1.146 198 P CA 1.080 64.184 63.100 0.007 0.000 0.813 198 P CB 0.176 31.887 31.700 0.020 0.000 0.778 199 N N -0.820 117.870 118.700 -0.017 0.000 2.520 199 N HA -0.138 4.605 4.740 0.005 0.000 0.185 199 N C 1.417 176.836 175.510 -0.152 0.000 1.068 199 N CA 0.920 53.957 53.050 -0.021 0.000 0.911 199 N CB -0.280 38.208 38.487 0.002 0.000 0.961 199 N HN 0.192 nan 8.380 nan 0.000 0.446 200 Q N -0.899 118.756 119.800 -0.242 0.000 2.247 200 Q HA 0.262 4.605 4.340 0.005 0.000 0.211 200 Q C -0.496 175.385 176.000 -0.198 0.000 0.861 200 Q CA -0.028 55.466 55.803 -0.516 0.000 0.949 200 Q CB 0.882 29.420 28.738 -0.333 0.000 1.115 200 Q HN 0.323 nan 8.270 nan 0.000 0.507 201 L N 0.389 121.586 121.223 -0.045 0.000 2.333 201 L HA 0.547 4.890 4.340 0.005 0.000 0.269 201 L C -0.176 176.760 176.870 0.109 0.000 1.010 201 L CA -0.626 54.242 54.840 0.046 0.000 0.818 201 L CB 1.992 44.080 42.059 0.048 0.000 1.306 201 L HN -0.019 nan 8.230 nan 0.000 0.430 202 S N 0.790 116.576 115.700 0.143 0.000 2.615 202 S HA 0.752 5.225 4.470 0.005 0.000 0.269 202 S C -1.154 173.587 174.600 0.235 0.000 1.161 202 S CA -0.828 57.469 58.200 0.162 0.000 0.817 202 S CB 1.949 65.191 63.200 0.069 0.000 1.131 202 S HN 0.482 nan 8.310 nan 0.000 0.467 203 F N -0.844 119.140 119.950 0.057 0.000 2.599 203 F HA 0.949 5.479 4.527 0.005 0.000 0.311 203 F C -0.826 174.983 175.800 0.015 0.000 1.076 203 F CA -0.689 57.345 58.000 0.058 0.000 0.937 203 F CB 1.689 40.746 39.000 0.095 0.000 1.282 203 F HN 0.653 nan 8.300 nan 0.000 0.460 204 S N 0.884 116.618 115.700 0.057 0.000 2.546 204 S HA 0.641 5.115 4.470 0.005 0.000 0.274 204 S C -1.399 173.149 174.600 -0.086 0.000 1.121 204 S CA -0.879 57.225 58.200 -0.161 0.000 0.887 204 S CB 1.776 64.875 63.200 -0.168 0.000 1.094 204 S HN 0.889 nan 8.310 nan 0.000 0.474 205 S N 0.828 116.399 115.700 -0.216 0.000 2.473 205 S HA 0.615 5.088 4.470 0.005 0.000 0.307 205 S C -1.099 173.345 174.600 -0.260 0.000 1.094 205 S CA -0.394 57.742 58.200 -0.108 0.000 1.070 205 S CB 0.434 63.670 63.200 0.060 0.000 1.019 205 S HN 0.698 nan 8.310 nan 0.000 0.480 206 Y N 3.568 123.770 120.300 -0.163 0.000 2.500 206 Y HA 0.349 4.902 4.550 0.005 0.000 0.246 206 Y C 1.707 177.508 175.900 -0.165 0.000 1.146 206 Y CA 0.248 58.297 58.100 -0.085 0.000 1.230 206 Y CB 0.455 38.719 38.460 -0.326 0.000 1.214 206 Y HN 1.088 nan 8.280 nan 0.000 0.526 207 G N 1.187 109.853 108.800 -0.224 0.000 2.596 207 G HA2 -0.411 3.552 3.960 0.005 0.000 0.295 207 G HA3 -0.411 3.552 3.960 0.005 0.000 0.295 207 G C 1.198 175.962 174.900 -0.226 0.000 1.240 207 G CA 0.687 45.450 45.100 -0.562 0.000 0.985 207 G HN 0.616 nan 8.290 nan 0.000 0.555 208 S N 0.229 115.742 115.700 -0.313 0.000 2.605 208 S HA 0.375 4.849 4.470 0.005 0.000 0.217 208 S C 1.240 175.793 174.600 -0.078 0.000 0.958 208 S CA 1.240 59.309 58.200 -0.219 0.000 0.919 208 S CB -0.596 62.326 63.200 -0.462 0.000 0.780 208 S HN 2.040 nan 8.310 nan 0.000 0.507 209 T N 0.659 115.210 114.554 -0.006 0.000 2.802 209 T HA 0.239 4.592 4.350 0.005 0.000 0.305 209 T C 0.329 175.125 174.700 0.159 0.000 1.053 209 T CA -0.273 61.882 62.100 0.092 0.000 1.058 209 T CB -0.138 68.836 68.868 0.176 0.000 0.988 209 T HN 0.418 nan 8.240 nan 0.000 0.539 210 N N 0.515 119.267 118.700 0.087 0.000 2.738 210 N HA -0.097 4.646 4.740 0.005 0.000 0.249 210 N C -2.493 172.950 175.510 -0.112 0.000 1.047 210 N CA 0.414 53.471 53.050 0.010 0.000 0.707 210 N CB -1.249 37.266 38.487 0.047 0.000 0.937 210 N HN 0.650 nan 8.380 nan 0.000 0.545 211 P HA 0.058 nan 4.420 nan 0.000 0.268 211 P C 1.483 178.697 177.300 -0.143 0.000 1.205 211 P CA -0.164 62.871 63.100 -0.109 0.000 0.771 211 P CB 0.396 32.058 31.700 -0.063 0.000 0.858 212 I N -0.971 119.496 120.570 -0.171 0.000 3.251 212 I HA 0.309 4.482 4.170 0.005 0.000 0.277 212 I C 0.613 176.678 176.117 -0.086 0.000 1.268 212 I CA 0.287 61.502 61.300 -0.142 0.000 1.449 212 I CB -0.146 37.760 38.000 -0.157 0.000 1.083 212 I HN 0.164 nan 8.210 nan 0.000 0.464 213 A N 1.732 124.510 122.820 -0.070 0.000 2.572 213 A HA 0.729 5.052 4.320 0.005 0.000 0.295 213 A C -2.814 174.747 177.584 -0.037 0.000 1.072 213 A CA -1.359 50.651 52.037 -0.046 0.000 0.691 213 A CB 0.770 19.747 19.000 -0.038 0.000 1.291 213 A HN -0.044 nan 8.150 nan 0.000 0.404 214 P HA 0.038 nan 4.420 nan 0.000 0.267 214 P C -0.654 176.634 177.300 -0.021 0.000 1.200 214 P CA -0.028 63.058 63.100 -0.023 0.000 0.772 214 P CB 0.387 32.077 31.700 -0.017 0.000 0.855 215 N N 2.497 121.184 118.700 -0.021 0.000 3.303 215 N HA 0.010 4.753 4.740 0.005 0.000 0.304 215 N C 0.337 175.841 175.510 -0.009 0.000 1.302 215 N CA 0.088 53.128 53.050 -0.017 0.000 1.213 215 N CB 0.039 38.510 38.487 -0.027 0.000 1.481 215 N HN 0.497 nan 8.380 nan 0.000 0.546 216 D N -0.677 119.720 120.400 -0.006 0.000 2.685 216 D HA -0.028 4.615 4.640 0.005 0.000 0.254 216 D C 0.761 177.062 176.300 0.003 0.000 1.414 216 D CA -0.033 53.966 54.000 -0.002 0.000 1.145 216 D CB -0.970 39.829 40.800 -0.003 0.000 0.941 216 D HN 0.078 nan 8.370 nan 0.000 0.250 217 S N -0.097 115.604 115.700 0.003 0.000 2.559 217 S HA -0.064 4.409 4.470 0.005 0.000 0.282 217 S C 1.452 176.058 174.600 0.010 0.000 1.336 217 S CA -0.542 57.661 58.200 0.006 0.000 1.037 217 S CB 0.289 63.492 63.200 0.005 0.000 0.853 217 S HN 0.488 nan 8.310 nan 0.000 0.523 218 L N 0.804 122.036 121.223 0.014 0.000 2.081 218 L HA -0.170 4.173 4.340 0.005 0.000 0.212 218 L C 2.412 179.294 176.870 0.021 0.000 1.080 218 L CA 2.009 56.861 54.840 0.021 0.000 0.754 218 L CB -0.510 41.563 42.059 0.023 0.000 0.893 218 L HN 0.834 nan 8.230 nan 0.000 0.433 219 E N 0.060 120.269 120.200 0.015 0.000 2.051 219 E HA -0.193 4.161 4.350 0.005 0.000 0.192 219 E C 1.973 178.579 176.600 0.011 0.000 0.991 219 E CA 1.450 57.858 56.400 0.013 0.000 0.799 219 E CB -0.165 29.540 29.700 0.007 0.000 0.748 219 E HN 0.466 nan 8.360 nan 0.000 0.449 220 N N 0.231 118.934 118.700 0.006 0.000 2.171 220 N HA -0.048 4.696 4.740 0.005 0.000 0.184 220 N C 1.573 177.085 175.510 0.003 0.000 1.021 220 N CA 0.728 53.777 53.050 -0.000 0.000 0.854 220 N CB -0.074 38.410 38.487 -0.006 0.000 0.994 220 N HN 0.084 nan 8.380 nan 0.000 0.426 221 R N 0.010 120.515 120.500 0.010 0.000 2.103 221 R HA -0.073 4.270 4.340 0.005 0.000 0.242 221 R C 1.849 178.168 176.300 0.032 0.000 1.142 221 R CA 1.082 57.191 56.100 0.016 0.000 0.960 221 R CB -0.180 30.133 30.300 0.022 0.000 0.858 221 R HN 0.206 nan 8.270 nan 0.000 0.439 222 M N 0.947 120.571 119.600 0.040 0.000 2.117 222 M HA -0.133 4.350 4.480 0.005 0.000 0.262 222 M C 1.850 178.188 176.300 0.062 0.000 1.065 222 M CA 1.619 56.955 55.300 0.061 0.000 1.114 222 M CB -0.692 31.942 32.600 0.058 0.000 1.361 222 M HN 0.037 nan 8.290 nan 0.000 0.408 223 K N -0.117 120.302 120.400 0.033 0.000 2.218 223 K HA -0.174 4.149 4.320 0.005 0.000 0.205 223 K C 1.541 178.151 176.600 0.016 0.000 1.046 223 K CA 1.164 57.461 56.287 0.017 0.000 0.933 223 K CB -0.365 32.128 32.500 -0.012 0.000 0.728 223 K HN 0.368 nan 8.250 nan 0.000 0.454 224 N N 0.808 119.519 118.700 0.019 0.000 2.409 224 N HA -0.054 4.690 4.740 0.005 0.000 0.179 224 N C 0.098 175.667 175.510 0.098 0.000 1.032 224 N CA 0.504 53.564 53.050 0.016 0.000 0.898 224 N CB -0.020 38.465 38.487 -0.004 0.000 0.971 224 N HN 0.142 nan 8.380 nan 0.000 0.441 225 N N 2.489 121.266 118.700 0.128 0.000 2.663 225 N HA 0.032 4.775 4.740 0.005 0.000 0.250 225 N C -0.033 175.680 175.510 0.338 0.000 1.129 225 N CA 0.167 53.332 53.050 0.191 0.000 0.995 225 N CB 0.482 39.069 38.487 0.166 0.000 1.324 225 N HN 0.304 nan 8.380 nan 0.000 0.512 226 R N -0.413 120.318 120.500 0.384 0.000 2.733 226 R HA 0.467 4.810 4.340 0.005 0.000 0.272 226 R C -2.057 174.595 176.300 0.585 0.000 1.029 226 R CA -0.612 55.781 56.100 0.488 0.000 0.888 226 R CB 0.608 31.071 30.300 0.272 0.000 1.251 226 R HN -0.106 nan 8.270 nan 0.000 0.464 227 V N 1.334 121.615 119.914 0.611 0.000 2.540 227 V HA 0.463 4.586 4.120 0.005 0.000 0.302 227 V C -0.295 176.056 176.094 0.430 0.000 1.035 227 V CA -0.646 62.002 62.300 0.580 0.000 0.873 227 V CB 1.842 34.059 31.823 0.657 0.000 0.992 227 V HN 0.729 nan 8.190 nan 0.000 0.428 228 E N 4.092 124.552 120.200 0.434 0.000 2.244 228 E HA 0.573 4.926 4.350 0.005 0.000 0.266 228 E C -1.334 175.446 176.600 0.300 0.000 0.914 228 E CA -0.883 55.702 56.400 0.307 0.000 0.794 228 E CB 2.450 32.437 29.700 0.478 0.000 1.210 228 E HN 0.336 nan 8.360 nan 0.000 0.414 229 I N 2.582 123.222 120.570 0.117 0.000 2.362 229 I HA 0.323 4.496 4.170 0.005 0.000 0.289 229 I C -0.783 175.276 176.117 -0.097 0.000 0.994 229 I CA -0.498 60.799 61.300 -0.005 0.000 1.158 229 I CB 0.275 38.158 38.000 -0.195 0.000 1.315 229 I HN 0.435 nan 8.210 nan 0.000 0.451 230 F N 5.992 125.813 119.950 -0.215 0.000 2.469 230 F HA 0.516 5.046 4.527 0.005 0.000 0.332 230 F C -0.121 175.522 175.800 -0.260 0.000 1.103 230 F CA -0.603 57.319 58.000 -0.128 0.000 0.979 230 F CB 1.406 40.419 39.000 0.022 0.000 1.137 230 F HN 0.151 nan 8.300 nan 0.000 0.463 231 F N 1.325 121.356 119.950 0.135 0.000 2.420 231 F HA 0.411 4.941 4.527 0.006 0.000 0.342 231 F C 0.405 176.293 175.800 0.146 0.000 1.113 231 F CA -0.718 57.357 58.000 0.125 0.000 1.059 231 F CB 1.765 40.801 39.000 0.061 0.000 1.128 231 F HN 0.268 nan 8.300 nan 0.000 0.475 232 S N 2.571 118.454 115.700 0.305 0.000 2.438 232 S HA 0.631 5.105 4.470 0.005 0.000 0.316 232 S C -0.535 174.180 174.600 0.190 0.000 1.084 232 S CA -0.174 58.157 58.200 0.218 0.000 1.107 232 S CB 0.714 64.018 63.200 0.173 0.000 0.981 232 S HN 0.780 nan 8.310 nan 0.000 0.466 233 T N 3.131 117.771 114.554 0.144 0.000 2.942 233 T HA 0.418 4.772 4.350 0.005 0.000 0.327 233 T C -1.522 173.220 174.700 0.070 0.000 1.360 233 T CA -0.750 61.417 62.100 0.111 0.000 1.055 233 T CB 1.235 70.169 68.868 0.110 0.000 1.261 233 T HN 0.765 nan 8.240 nan 0.000 0.485 234 D N 2.286 122.718 120.400 0.054 0.000 2.411 234 D HA 0.512 5.155 4.640 0.005 0.000 0.251 234 D C 1.612 177.928 176.300 0.026 0.000 1.201 234 D CA -0.020 54.001 54.000 0.036 0.000 0.996 234 D CB 0.475 41.293 40.800 0.029 0.000 1.101 234 D HN 0.583 nan 8.370 nan 0.000 0.504 235 A N 0.757 123.587 122.820 0.017 0.000 1.940 235 A HA -0.262 4.061 4.320 0.005 0.000 0.219 235 A C 1.802 179.387 177.584 0.003 0.000 1.176 235 A CA 1.568 53.609 52.037 0.006 0.000 0.631 235 A CB -0.743 18.259 19.000 0.002 0.000 0.814 235 A HN 0.616 nan 8.150 nan 0.000 0.446 236 N N 0.256 118.962 118.700 0.009 0.000 2.250 236 N HA -0.078 4.665 4.740 0.005 0.000 0.181 236 N C 0.657 176.175 175.510 0.013 0.000 1.017 236 N CA 1.334 54.390 53.050 0.009 0.000 0.866 236 N CB -0.449 38.045 38.487 0.012 0.000 0.985 236 N HN 0.383 nan 8.380 nan 0.000 0.429 237 D N 0.609 121.021 120.400 0.021 0.000 2.363 237 D HA -0.011 4.632 4.640 0.005 0.000 0.220 237 D C 1.888 178.196 176.300 0.014 0.000 0.994 237 D CA -0.010 54.005 54.000 0.026 0.000 0.890 237 D CB -0.025 40.801 40.800 0.044 0.000 0.906 237 D HN 0.138 nan 8.370 nan 0.000 0.530 238 L N 0.434 121.659 121.223 0.005 0.000 2.056 238 L HA -0.171 4.172 4.340 0.005 0.000 0.207 238 L C 2.134 178.998 176.870 -0.009 0.000 1.078 238 L CA 1.245 56.076 54.840 -0.014 0.000 0.749 238 L CB -0.190 41.854 42.059 -0.025 0.000 0.901 238 L HN -0.103 nan 8.230 nan 0.000 0.433 239 S N -0.340 115.359 115.700 -0.002 0.000 2.348 239 S HA -0.232 4.241 4.470 0.005 0.000 0.221 239 S C 1.867 176.495 174.600 0.047 0.000 1.033 239 S CA 1.555 59.771 58.200 0.027 0.000 1.010 239 S CB -0.400 62.808 63.200 0.014 0.000 0.891 239 S HN 0.397 nan 8.310 nan 0.000 0.442 240 K N 0.841 121.255 120.400 0.024 0.000 2.127 240 K HA -0.106 4.217 4.320 0.005 0.000 0.208 240 K C 1.961 178.564 176.600 0.004 0.000 1.047 240 K CA 1.469 57.766 56.287 0.017 0.000 0.927 240 K CB -0.477 32.033 32.500 0.017 0.000 0.716 240 K HN 0.399 nan 8.250 nan 0.000 0.450 241 I N -0.317 120.244 120.570 -0.014 0.000 2.286 241 I HA -0.234 3.939 4.170 0.005 0.000 0.245 241 I C 2.584 178.667 176.117 -0.056 0.000 1.104 241 I CA 0.895 62.147 61.300 -0.081 0.000 1.397 241 I CB -0.439 37.444 38.000 -0.194 0.000 1.072 241 I HN 0.286 nan 8.210 nan 0.000 0.417 242 H N 1.531 120.537 119.070 -0.106 0.000 2.251 242 H HA -0.202 4.356 4.556 0.004 0.000 0.294 242 H C 2.504 177.807 175.328 -0.043 0.000 1.078 242 H CA 2.476 58.478 56.048 -0.077 0.000 1.246 242 H CB 0.159 29.886 29.762 -0.058 0.000 1.358 242 H HN 0.347 nan 8.280 nan 0.000 0.488 243 S N 0.416 116.104 115.700 -0.019 0.000 2.382 243 S HA -0.130 4.343 4.470 0.005 0.000 0.228 243 S C 2.349 176.907 174.600 -0.071 0.000 1.027 243 S CA 1.267 59.425 58.200 -0.069 0.000 0.991 243 S CB -0.694 62.498 63.200 -0.012 0.000 0.823 243 S HN 0.383 nan 8.310 nan 0.000 0.469 244 I N 1.542 122.084 120.570 -0.046 0.000 2.163 244 I HA -0.186 3.987 4.170 0.005 0.000 0.243 244 I C 2.472 178.565 176.117 -0.039 0.000 1.085 244 I CA 1.360 62.636 61.300 -0.040 0.000 1.347 244 I CB -0.416 37.572 38.000 -0.020 0.000 1.044 244 I HN 0.268 nan 8.210 nan 0.000 0.408 245 L N 0.042 121.249 121.223 -0.026 0.000 2.017 245 L HA -0.250 4.094 4.340 0.005 0.000 0.208 245 L C 2.164 179.084 176.870 0.083 0.000 1.073 245 L CA 1.367 56.266 54.840 0.098 0.000 0.745 245 L CB -0.677 41.407 42.059 0.043 0.000 0.894 245 L HN 0.221 nan 8.230 nan 0.000 0.432 246 D N -0.113 120.230 120.400 -0.096 0.000 2.117 246 D HA -0.169 4.474 4.640 0.005 0.000 0.197 246 D C 1.984 178.236 176.300 -0.079 0.000 0.987 246 D CA 0.905 54.834 54.000 -0.117 0.000 0.829 246 D CB -0.257 40.395 40.800 -0.247 0.000 0.961 246 D HN 0.176 nan 8.370 nan 0.000 0.460 247 N N 0.345 118.989 118.700 -0.093 0.000 2.192 247 N HA -0.183 4.560 4.740 0.005 0.000 0.188 247 N C 1.569 176.988 175.510 -0.152 0.000 1.013 247 N CA 0.915 53.906 53.050 -0.099 0.000 0.863 247 N CB -0.059 38.375 38.487 -0.087 0.000 0.990 247 N HN 0.223 nan 8.380 nan 0.000 0.430 248 E N -0.936 119.124 120.200 -0.233 0.000 2.415 248 E HA 0.125 4.478 4.350 0.005 0.000 0.197 248 E C 0.074 176.246 176.600 -0.713 0.000 1.007 248 E CA 0.390 56.477 56.400 -0.523 0.000 0.890 248 E CB 0.135 29.409 29.700 -0.711 0.000 0.891 248 E HN 0.252 nan 8.360 nan 0.000 0.496 249 F N -0.450 119.481 119.950 -0.033 0.000 2.880 249 F HA 0.444 4.974 4.527 0.005 0.000 0.328 249 F C -0.081 175.693 175.800 -0.043 0.000 1.146 249 F CA -0.617 57.366 58.000 -0.028 0.000 1.135 249 F CB 0.462 39.452 39.000 -0.016 0.000 1.151 249 F HN -0.217 nan 8.300 nan 0.000 0.523 250 N N 0.455 119.191 118.700 0.060 0.000 2.416 250 N HA 0.430 5.173 4.740 0.005 0.000 0.276 250 N C -2.353 173.152 175.510 -0.009 0.000 1.261 250 N CA -1.129 51.935 53.050 0.023 0.000 0.790 250 N CB 1.349 39.839 38.487 0.005 0.000 1.554 250 N HN -0.223 nan 8.380 nan 0.000 0.481 251 P HA 0.000 nan 4.420 nan 0.000 0.216 251 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 251 P CB 0.000 31.694 31.700 -0.010 0.000 0.726