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 1pzy_1_B DATA FIRST_RESID 132 DATA SEQUENCE TAcPEESPLL VGPMLIEFNI PVDLKLVEQQ NPKVKLGGRY TPMDcISPHK DATA SEQUENCE VAIIIPFRNR QEHLKYWLYY LHPILQRQQL DYGIYVINQA GESMFNRAKL DATA SEQUENCE LNVGFKEALK DYDYNcFVFS DVDLIPMNDH NTYRcFSQPR HISVAMDKFG DATA SEQUENCE FSLPYVQYFG GVSALSKQQF LSINGFPNNY WGAGGEDDDI YNRLAFRGMS DATA SEQUENCE VSRPNAVIGK TRMIRHSRDK KNEPNPQRFD RIAHTKETML SDGLNSLTYM DATA SEQUENCE VLEVQRYPLY TKITVDIGTP S 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 132 T HA 0.000 nan 4.350 nan 0.000 0.228 132 T C 0.000 174.695 174.700 -0.008 0.000 1.109 132 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 132 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 133 A N 1.073 123.888 122.820 -0.008 0.000 2.301 133 A HA 0.630 4.932 4.320 -0.030 0.000 0.312 133 A C 0.704 178.286 177.584 -0.004 0.000 1.182 133 A CA -0.347 51.681 52.037 -0.014 0.000 0.826 133 A CB 0.075 19.062 19.000 -0.022 0.000 1.134 133 A HN 0.634 nan 8.150 nan 0.000 0.501 134 c N 4.038 122.637 118.600 -0.002 0.000 2.597 134 c HA 0.256 4.808 4.570 -0.030 0.000 0.412 134 c C -1.266 172.840 174.090 0.026 0.000 1.348 134 c CA -0.437 55.905 56.329 0.021 0.000 1.769 134 c CB -0.847 41.687 42.510 0.041 0.000 2.641 134 c HN 0.748 nan 8.230 nan 0.000 0.612 135 P HA 0.020 nan 4.420 nan 0.000 0.269 135 P C 0.779 178.116 177.300 0.062 0.000 1.215 135 P CA 0.255 63.380 63.100 0.043 0.000 0.780 135 P CB 0.536 32.263 31.700 0.044 0.000 0.898 136 E N 0.862 121.097 120.200 0.059 0.000 2.114 136 E HA -0.190 4.142 4.350 -0.030 0.000 0.199 136 E C 0.378 177.037 176.600 0.098 0.000 1.008 136 E CA 1.441 57.888 56.400 0.078 0.000 0.810 136 E CB 0.241 29.980 29.700 0.065 0.000 0.739 136 E HN 0.571 nan 8.360 nan 0.000 0.456 137 E N 0.221 120.474 120.200 0.088 0.000 2.199 137 E HA 0.167 4.499 4.350 -0.030 0.000 0.265 137 E C -1.126 175.523 176.600 0.082 0.000 0.882 137 E CA -0.232 56.227 56.400 0.098 0.000 0.759 137 E CB 1.515 31.281 29.700 0.110 0.000 1.148 137 E HN -0.094 nan 8.360 nan 0.000 0.412 138 S N 4.520 120.265 115.700 0.074 0.000 2.546 138 S HA 0.083 4.535 4.470 -0.030 0.000 0.290 138 S C -1.387 173.233 174.600 0.034 0.000 1.290 138 S CA -0.971 57.258 58.200 0.050 0.000 1.069 138 S CB 0.705 63.923 63.200 0.030 0.000 0.846 138 S HN 0.480 nan 8.310 nan 0.000 0.495 139 P HA 0.068 nan 4.420 nan 0.000 0.245 139 P C 0.972 178.275 177.300 0.005 0.000 1.206 139 P CA 0.465 63.580 63.100 0.025 0.000 0.781 139 P CB 0.095 31.811 31.700 0.027 0.000 0.994 140 L N -1.247 119.971 121.223 -0.010 0.000 2.446 140 L HA 0.047 4.368 4.340 -0.030 0.000 0.219 140 L C 0.804 177.633 176.870 -0.068 0.000 1.116 140 L CA -0.213 54.609 54.840 -0.030 0.000 0.844 140 L CB -0.679 41.365 42.059 -0.025 0.000 0.970 140 L HN -0.095 nan 8.230 nan 0.000 0.457 141 L N 0.385 121.545 121.223 -0.106 0.000 2.573 141 L HA -0.106 4.216 4.340 -0.030 0.000 0.290 141 L C 1.240 178.010 176.870 -0.166 0.000 1.247 141 L CA 0.809 55.519 54.840 -0.216 0.000 0.876 141 L CB 0.421 42.220 42.059 -0.433 0.000 1.123 141 L HN -0.006 nan 8.230 nan 0.000 0.505 142 V N -0.252 119.560 119.914 -0.171 0.000 3.570 142 V HA 0.705 4.807 4.120 -0.030 0.000 0.257 142 V C 1.049 177.114 176.094 -0.049 0.000 1.272 142 V CA 0.754 63.002 62.300 -0.086 0.000 1.079 142 V CB 0.014 31.793 31.823 -0.073 0.000 0.829 142 V HN 1.165 nan 8.190 nan 0.000 0.454 143 G N 0.883 109.625 108.800 -0.097 0.000 2.578 143 G HA2 -0.147 3.795 3.960 -0.030 0.000 0.232 143 G HA3 -0.147 3.795 3.960 -0.030 0.000 0.232 143 G C -2.785 172.122 174.900 0.012 0.000 1.176 143 G CA -0.256 44.879 45.100 0.059 0.000 0.968 143 G HN 0.547 nan 8.290 nan 0.000 0.583 144 P HA 0.469 nan 4.420 nan 0.000 0.268 144 P C -0.086 177.187 177.300 -0.044 0.000 1.204 144 P CA 0.653 63.739 63.100 -0.024 0.000 0.768 144 P CB 0.481 32.163 31.700 -0.031 0.000 0.842 145 M N 2.058 121.620 119.600 -0.065 0.000 2.518 145 M HA 0.373 4.834 4.480 -0.030 0.000 0.300 145 M C -0.456 175.790 176.300 -0.089 0.000 1.175 145 M CA -0.942 54.316 55.300 -0.070 0.000 0.890 145 M CB 2.285 34.837 32.600 -0.081 0.000 1.710 145 M HN 0.152 nan 8.290 nan 0.000 0.453 146 L N 4.085 125.269 121.223 -0.064 0.000 2.315 146 L HA 0.400 4.722 4.340 -0.030 0.000 0.283 146 L C -1.255 175.541 176.870 -0.124 0.000 1.089 146 L CA -0.363 54.432 54.840 -0.076 0.000 0.833 146 L CB 0.220 42.260 42.059 -0.031 0.000 1.170 146 L HN 0.553 nan 8.230 nan 0.000 0.442 147 I N 5.233 125.637 120.570 -0.276 0.000 2.354 147 I HA 0.414 4.566 4.170 -0.030 0.000 0.286 147 I C -0.235 175.489 176.117 -0.655 0.000 1.007 147 I CA -0.335 60.597 61.300 -0.614 0.000 1.167 147 I CB 1.387 38.954 38.000 -0.722 0.000 1.320 147 I HN 0.637 nan 8.210 nan 0.000 0.458 148 E N 5.164 125.012 120.200 -0.587 0.000 2.343 148 E HA 0.518 4.850 4.350 -0.030 0.000 0.270 148 E C -1.244 174.934 176.600 -0.704 0.000 0.895 148 E CA -0.527 55.528 56.400 -0.574 0.000 0.767 148 E CB 2.519 32.111 29.700 -0.180 0.000 1.248 148 E HN 0.342 nan 8.360 nan 0.000 0.440 149 F N 1.595 121.458 119.950 -0.145 0.000 2.739 149 F HA 0.326 4.834 4.527 -0.031 0.000 0.345 149 F C 0.507 176.232 175.800 -0.126 0.000 1.373 149 F CA -0.266 57.474 58.000 -0.434 0.000 1.160 149 F CB 0.148 38.705 39.000 -0.739 0.000 1.137 149 F HN 0.299 nan 8.300 nan 0.000 0.524 150 N N 0.151 118.935 118.700 0.139 0.000 2.516 150 N HA 0.243 4.965 4.740 -0.030 0.000 0.197 150 N C 0.274 175.881 175.510 0.161 0.000 1.064 150 N CA 0.057 53.194 53.050 0.145 0.000 0.866 150 N CB 0.702 39.232 38.487 0.071 0.000 1.255 150 N HN 0.150 nan 8.380 nan 0.000 0.447 151 I N 3.647 124.297 120.570 0.133 0.000 2.471 151 I HA 0.164 4.316 4.170 -0.030 0.000 0.286 151 I C -1.882 174.259 176.117 0.040 0.000 1.079 151 I CA -1.793 59.540 61.300 0.054 0.000 1.398 151 I CB 0.732 38.719 38.000 -0.021 0.000 1.403 151 I HN 0.003 nan 8.210 nan 0.000 0.530 152 P HA 0.072 nan 4.420 nan 0.000 0.269 152 P C -0.749 176.415 177.300 -0.227 0.000 1.215 152 P CA -0.097 62.941 63.100 -0.103 0.000 0.780 152 P CB 0.982 32.647 31.700 -0.057 0.000 0.898 153 V N -1.577 118.129 119.914 -0.347 0.000 2.630 153 V HA 0.588 4.690 4.120 -0.030 0.000 0.305 153 V C -0.316 175.669 176.094 -0.182 0.000 1.046 153 V CA -0.769 61.326 62.300 -0.341 0.000 0.934 153 V CB 1.769 33.310 31.823 -0.470 0.000 1.003 153 V HN 0.505 nan 8.190 nan 0.000 0.451 154 D N 2.839 123.172 120.400 -0.112 0.000 2.471 154 D HA 0.392 5.014 4.640 -0.030 0.000 0.245 154 D C 0.841 177.136 176.300 -0.009 0.000 1.116 154 D CA -0.485 53.485 54.000 -0.050 0.000 0.853 154 D CB 1.685 42.464 40.800 -0.035 0.000 1.123 154 D HN 0.569 nan 8.370 nan 0.000 0.540 155 L N 2.723 123.949 121.223 0.005 0.000 2.187 155 L HA -0.159 4.163 4.340 -0.030 0.000 0.213 155 L C 2.274 179.168 176.870 0.042 0.000 1.100 155 L CA 0.754 55.620 54.840 0.044 0.000 0.765 155 L CB -0.234 41.861 42.059 0.059 0.000 0.904 155 L HN 0.315 nan 8.230 nan 0.000 0.437 156 K N 0.161 120.577 120.400 0.026 0.000 2.057 156 K HA -0.142 4.160 4.320 -0.030 0.000 0.207 156 K C 2.083 178.692 176.600 0.016 0.000 1.049 156 K CA 1.296 57.596 56.287 0.021 0.000 0.931 156 K CB -0.370 32.138 32.500 0.014 0.000 0.714 156 K HN 0.154 nan 8.250 nan 0.000 0.440 157 L N 0.364 121.597 121.223 0.017 0.000 2.005 157 L HA -0.154 4.167 4.340 -0.030 0.000 0.207 157 L C 2.410 179.297 176.870 0.027 0.000 1.072 157 L CA 1.119 55.971 54.840 0.020 0.000 0.744 157 L CB -0.940 41.134 42.059 0.024 0.000 0.895 157 L HN -0.138 nan 8.230 nan 0.000 0.433 158 V N -0.519 119.426 119.914 0.052 0.000 2.324 158 V HA -0.356 3.746 4.120 -0.030 0.000 0.250 158 V C 2.441 178.532 176.094 -0.006 0.000 1.060 158 V CA 2.007 64.337 62.300 0.051 0.000 1.042 158 V CB -0.694 31.193 31.823 0.106 0.000 0.650 158 V HN 0.487 nan 8.190 nan 0.000 0.450 159 E N -0.086 120.113 120.200 -0.002 0.000 2.051 159 E HA -0.308 4.024 4.350 -0.030 0.000 0.192 159 E C 2.317 178.899 176.600 -0.030 0.000 0.991 159 E CA 1.539 57.922 56.400 -0.028 0.000 0.799 159 E CB -0.221 29.477 29.700 -0.005 0.000 0.748 159 E HN 0.780 nan 8.360 nan 0.000 0.449 160 Q N 1.051 120.843 119.800 -0.014 0.000 2.135 160 Q HA -0.247 4.075 4.340 -0.030 0.000 0.204 160 Q C 1.895 177.882 176.000 -0.022 0.000 0.981 160 Q CA 1.669 57.464 55.803 -0.014 0.000 0.856 160 Q CB -0.013 28.722 28.738 -0.006 0.000 0.902 160 Q HN 0.289 nan 8.270 nan 0.000 0.425 161 Q N -0.243 119.541 119.800 -0.026 0.000 2.369 161 Q HA 0.028 4.350 4.340 -0.030 0.000 0.206 161 Q C 0.014 175.979 176.000 -0.059 0.000 0.963 161 Q CA 0.447 56.227 55.803 -0.039 0.000 0.894 161 Q CB 0.328 29.040 28.738 -0.043 0.000 0.965 161 Q HN 0.398 nan 8.270 nan 0.000 0.475 162 N N 0.423 119.082 118.700 -0.068 0.000 2.813 162 N HA 0.149 4.871 4.740 -0.030 0.000 0.282 162 N C -2.324 173.146 175.510 -0.067 0.000 1.748 162 N CA -0.998 51.999 53.050 -0.090 0.000 0.860 162 N CB 1.413 39.804 38.487 -0.159 0.000 1.204 162 N HN 0.006 nan 8.380 nan 0.000 0.490 163 P HA -0.145 nan 4.420 nan 0.000 0.215 163 P C 1.397 178.697 177.300 -0.001 0.000 1.157 163 P CA 1.212 64.301 63.100 -0.018 0.000 0.874 163 P CB 0.446 32.141 31.700 -0.009 0.000 0.790 164 K N -0.565 119.858 120.400 0.038 0.000 2.281 164 K HA -0.029 4.273 4.320 -0.030 0.000 0.203 164 K C 0.501 177.174 176.600 0.122 0.000 1.046 164 K CA 0.669 57.023 56.287 0.111 0.000 0.938 164 K CB -0.964 31.711 32.500 0.292 0.000 0.737 164 K HN 0.136 nan 8.250 nan 0.000 0.458 165 V N 3.317 123.263 119.914 0.052 0.000 2.439 165 V HA -0.001 4.101 4.120 -0.030 0.000 0.271 165 V C 0.433 176.505 176.094 -0.037 0.000 1.040 165 V CA -0.073 62.227 62.300 0.000 0.000 1.002 165 V CB 0.241 31.970 31.823 -0.158 0.000 1.000 165 V HN 0.131 nan 8.190 nan 0.000 0.477 166 K N 3.851 124.224 120.400 -0.044 0.000 2.098 166 K HA 0.453 4.754 4.320 -0.030 0.000 0.244 166 K C -0.041 176.527 176.600 -0.053 0.000 1.014 166 K CA -0.837 55.415 56.287 -0.057 0.000 0.917 166 K CB 0.499 32.951 32.500 -0.080 0.000 1.072 166 K HN 0.437 nan 8.250 nan 0.000 0.477 167 L N 1.965 123.155 121.223 -0.055 0.000 2.678 167 L HA -0.072 4.249 4.340 -0.030 0.000 0.285 167 L C 0.806 177.636 176.870 -0.067 0.000 1.233 167 L CA 2.273 57.078 54.840 -0.058 0.000 0.920 167 L CB -0.905 41.117 42.059 -0.062 0.000 1.176 167 L HN 0.973 nan 8.230 nan 0.000 0.495 168 G N 3.029 111.785 108.800 -0.074 0.000 2.176 168 G HA2 -0.136 3.806 3.960 -0.030 0.000 0.232 168 G HA3 -0.136 3.806 3.960 -0.030 0.000 0.232 168 G C 0.937 175.800 174.900 -0.062 0.000 0.986 168 G CA 0.217 45.257 45.100 -0.100 0.000 0.643 168 G HN 2.013 nan 8.290 nan 0.000 0.522 169 G N -0.942 107.877 108.800 0.030 0.000 2.248 169 G HA2 -0.129 3.813 3.960 -0.030 0.000 0.263 169 G HA3 -0.129 3.813 3.960 -0.030 0.000 0.263 169 G C 0.084 175.055 174.900 0.118 0.000 1.082 169 G CA 0.755 45.966 45.100 0.185 0.000 0.863 169 G HN 0.811 nan 8.290 nan 0.000 0.495 170 R N -0.906 119.584 120.500 -0.018 0.000 2.532 170 R HA 0.733 5.055 4.340 -0.030 0.000 0.295 170 R C -0.943 175.241 176.300 -0.193 0.000 0.968 170 R CA -0.801 55.221 56.100 -0.129 0.000 0.916 170 R CB 1.849 32.064 30.300 -0.142 0.000 1.124 170 R HN 0.446 nan 8.270 nan 0.000 0.463 171 Y N -0.369 119.597 120.300 -0.558 0.000 2.513 171 Y HA 0.386 4.917 4.550 -0.030 0.000 0.340 171 Y C -1.400 174.264 175.900 -0.393 0.000 1.055 171 Y CA -0.319 57.469 58.100 -0.520 0.000 1.020 171 Y CB 2.411 40.419 38.460 -0.752 0.000 1.301 171 Y HN 0.510 nan 8.280 nan 0.000 0.453 172 T N 7.523 121.397 114.554 -1.133 0.000 3.109 172 T HA 0.341 4.673 4.350 -0.030 0.000 0.311 172 T C -3.052 171.055 174.700 -0.988 0.000 1.011 172 T CA -1.224 60.425 62.100 -0.751 0.000 1.026 172 T CB 1.785 70.408 68.868 -0.408 0.000 1.047 172 T HN 0.415 nan 8.240 nan 0.000 0.448 173 P HA 0.178 nan 4.420 nan 0.000 0.267 173 P C 0.369 177.556 177.300 -0.189 0.000 1.200 173 P CA -0.182 62.759 63.100 -0.264 0.000 0.772 173 P CB 0.916 32.657 31.700 0.067 0.000 0.855 174 M N 0.611 120.145 119.600 -0.110 0.000 2.466 174 M HA -0.050 4.412 4.480 -0.030 0.000 0.265 174 M C 1.311 177.589 176.300 -0.036 0.000 1.122 174 M CA 1.075 56.328 55.300 -0.079 0.000 1.157 174 M CB -0.315 32.249 32.600 -0.059 0.000 1.352 174 M HN 0.318 nan 8.290 nan 0.000 0.464 175 D N 1.158 121.554 120.400 -0.008 0.000 2.098 175 D HA -0.102 4.520 4.640 -0.030 0.000 0.207 175 D C 1.154 177.452 176.300 -0.003 0.000 0.979 175 D CA 1.197 55.198 54.000 0.002 0.000 0.878 175 D CB -0.661 40.151 40.800 0.019 0.000 1.028 175 D HN 0.402 nan 8.370 nan 0.000 0.452 176 c N 0.232 118.836 118.600 0.006 0.000 2.411 176 c HA 0.688 5.240 4.570 -0.030 0.000 0.358 176 c C 0.691 174.777 174.090 -0.007 0.000 1.349 176 c CA -1.175 55.156 56.329 0.003 0.000 2.326 176 c CB 0.077 42.595 42.510 0.015 0.000 2.166 176 c HN 0.239 nan 8.230 nan 0.000 0.609 177 I N 1.876 122.439 120.570 -0.012 0.000 2.339 177 I HA 0.300 4.452 4.170 -0.030 0.000 0.290 177 I C 0.370 176.473 176.117 -0.025 0.000 0.994 177 I CA 0.351 61.639 61.300 -0.020 0.000 1.191 177 I CB 1.449 39.433 38.000 -0.026 0.000 1.343 177 I HN 0.804 nan 8.210 nan 0.000 0.458 178 S N 7.625 123.316 115.700 -0.015 0.000 2.499 178 S HA 0.417 4.869 4.470 -0.030 0.000 0.279 178 S C -1.255 173.283 174.600 -0.102 0.000 1.219 178 S CA -1.344 56.837 58.200 -0.032 0.000 1.062 178 S CB 1.049 64.293 63.200 0.073 0.000 0.978 178 S HN 0.514 nan 8.310 nan 0.000 0.489 179 P HA 0.091 nan 4.420 nan 0.000 0.249 179 P C -0.568 176.564 177.300 -0.279 0.000 1.229 179 P CA 0.226 63.150 63.100 -0.294 0.000 0.788 179 P CB -0.011 31.469 31.700 -0.367 0.000 1.072 180 H N 1.305 120.407 119.070 0.053 0.000 2.818 180 H HA 0.313 4.851 4.556 -0.030 0.000 0.269 180 H C 0.068 175.473 175.328 0.128 0.000 1.277 180 H CA -0.374 55.715 56.048 0.069 0.000 1.290 180 H CB 0.369 30.170 29.762 0.066 0.000 1.479 180 H HN 0.090 nan 8.280 nan 0.000 0.507 181 K N 3.021 123.550 120.400 0.214 0.000 2.231 181 K HA 0.306 4.608 4.320 -0.030 0.000 0.275 181 K C -0.407 176.393 176.600 0.333 0.000 1.105 181 K CA -0.380 56.086 56.287 0.298 0.000 0.931 181 K CB 0.998 33.625 32.500 0.212 0.000 1.296 181 K HN 0.190 nan 8.250 nan 0.000 0.446 182 V N 2.235 122.361 119.914 0.353 0.000 2.398 182 V HA 0.447 4.549 4.120 -0.030 0.000 0.286 182 V C -0.015 176.044 176.094 -0.059 0.000 1.026 182 V CA -1.022 61.354 62.300 0.126 0.000 0.868 182 V CB 1.429 33.337 31.823 0.143 0.000 0.982 182 V HN 0.727 nan 8.190 nan 0.000 0.443 183 A N 6.342 128.798 122.820 -0.605 0.000 2.271 183 A HA 0.795 5.097 4.320 -0.030 0.000 0.317 183 A C -0.458 176.959 177.584 -0.279 0.000 1.245 183 A CA -0.461 51.116 52.037 -0.767 0.000 0.857 183 A CB 0.278 18.451 19.000 -1.378 0.000 1.175 183 A HN 0.808 nan 8.150 nan 0.000 0.512 184 I N 3.846 124.418 120.570 0.003 0.000 2.307 184 I HA 0.217 4.368 4.170 -0.030 0.000 0.289 184 I C -0.941 175.207 176.117 0.052 0.000 1.021 184 I CA -0.377 60.953 61.300 0.049 0.000 1.224 184 I CB 0.943 39.073 38.000 0.217 0.000 1.376 184 I HN 0.446 nan 8.210 nan 0.000 0.470 185 I N 7.903 128.440 120.570 -0.055 0.000 2.331 185 I HA 0.341 4.493 4.170 -0.030 0.000 0.292 185 I C 0.007 176.152 176.117 0.047 0.000 0.998 185 I CA -0.053 61.261 61.300 0.023 0.000 1.267 185 I CB 0.946 38.973 38.000 0.044 0.000 1.386 185 I HN 0.345 nan 8.210 nan 0.000 0.476 186 I N 8.389 128.964 120.570 0.008 0.000 2.411 186 I HA 0.340 4.492 4.170 -0.030 0.000 0.284 186 I C -2.280 173.899 176.117 0.102 0.000 1.012 186 I CA -1.965 59.313 61.300 -0.036 0.000 1.119 186 I CB 1.788 39.612 38.000 -0.292 0.000 1.261 186 I HN 0.339 nan 8.210 nan 0.000 0.448 187 P HA 0.156 nan 4.420 nan 0.000 0.271 187 P C -1.078 176.486 177.300 0.439 0.000 1.216 187 P CA 0.220 63.497 63.100 0.295 0.000 0.776 187 P CB 1.037 32.929 31.700 0.320 0.000 0.881 188 F N 2.381 122.510 119.950 0.297 0.000 2.665 188 F HA 0.607 5.115 4.527 -0.030 0.000 0.308 188 F C -1.172 174.786 175.800 0.263 0.000 1.112 188 F CA -0.873 57.245 58.000 0.197 0.000 0.972 188 F CB 2.161 41.196 39.000 0.060 0.000 1.295 188 F HN 0.339 nan 8.300 nan 0.000 0.440 189 R N 4.696 124.853 120.500 -0.572 0.000 3.008 189 R HA 0.195 4.516 4.340 -0.030 0.000 0.284 189 R C -1.175 174.679 176.300 -0.743 0.000 1.187 189 R CA -0.382 55.492 56.100 -0.377 0.000 1.139 189 R CB 0.634 30.968 30.300 0.057 0.000 1.273 189 R HN 0.867 nan 8.270 nan 0.000 0.410 190 N N 3.075 121.378 118.700 -0.661 0.000 2.714 190 N HA -0.162 4.560 4.740 -0.030 0.000 0.253 190 N C -1.024 174.134 175.510 -0.588 0.000 1.024 190 N CA 0.706 53.489 53.050 -0.444 0.000 0.726 190 N CB -0.011 38.330 38.487 -0.243 0.000 0.908 190 N HN 0.654 nan 8.380 nan 0.000 0.542 191 R N 0.715 120.705 120.500 -0.850 0.000 2.688 191 R HA 0.103 4.425 4.340 -0.030 0.000 0.396 191 R C 1.136 177.410 176.300 -0.044 0.000 1.081 191 R CA -0.415 55.364 56.100 -0.535 0.000 1.093 191 R CB 0.431 30.384 30.300 -0.578 0.000 1.338 191 R HN 0.292 nan 8.270 nan 0.000 0.613 192 Q N 1.164 121.015 119.800 0.084 0.000 2.096 192 Q HA -0.141 4.181 4.340 -0.030 0.000 0.204 192 Q C 1.382 177.428 176.000 0.076 0.000 0.982 192 Q CA 1.831 57.737 55.803 0.172 0.000 0.850 192 Q CB 0.319 29.129 28.738 0.120 0.000 0.901 192 Q HN 0.145 nan 8.270 nan 0.000 0.422 193 E N -0.571 119.641 120.200 0.020 0.000 2.077 193 E HA -0.189 4.143 4.350 -0.030 0.000 0.193 193 E C 2.009 178.758 176.600 0.248 0.000 0.989 193 E CA 1.359 57.800 56.400 0.069 0.000 0.800 193 E CB -0.361 29.382 29.700 0.073 0.000 0.746 193 E HN 0.682 nan 8.360 nan 0.000 0.452 194 H N 0.228 119.377 119.070 0.131 0.000 2.357 194 H HA -0.008 4.530 4.556 -0.030 0.000 0.301 194 H C 2.396 177.865 175.328 0.235 0.000 1.082 194 H CA 0.520 56.681 56.048 0.188 0.000 1.342 194 H CB 0.087 29.878 29.762 0.049 0.000 1.389 194 H HN 0.054 nan 8.280 nan 0.000 0.511 195 L N 1.173 122.566 121.223 0.283 0.000 2.042 195 L HA -0.243 4.079 4.340 -0.030 0.000 0.210 195 L C 2.090 179.059 176.870 0.165 0.000 1.076 195 L CA 1.532 56.464 54.840 0.154 0.000 0.749 195 L CB -0.194 41.834 42.059 -0.052 0.000 0.893 195 L HN 0.283 nan 8.230 nan 0.000 0.432 196 K N -1.033 119.426 120.400 0.098 0.000 2.032 196 K HA -0.235 4.067 4.320 -0.030 0.000 0.209 196 K C 1.937 178.608 176.600 0.118 0.000 1.048 196 K CA 1.970 58.273 56.287 0.027 0.000 0.927 196 K CB -0.368 32.061 32.500 -0.117 0.000 0.712 196 K HN 0.298 nan 8.250 nan 0.000 0.441 197 Y N -1.054 119.404 120.300 0.264 0.000 2.200 197 Y HA -0.262 4.270 4.550 -0.030 0.000 0.290 197 Y C 2.339 178.519 175.900 0.466 0.000 1.137 197 Y CA 1.026 59.355 58.100 0.381 0.000 1.163 197 Y CB -0.220 38.518 38.460 0.463 0.000 0.988 197 Y HN 0.246 nan 8.280 nan 0.000 0.518 198 W N 0.778 122.303 121.300 0.376 0.000 2.333 198 W HA -0.259 4.382 4.660 -0.031 0.000 0.316 198 W C 1.862 178.469 176.519 0.146 0.000 1.215 198 W CA 1.976 59.465 57.345 0.240 0.000 1.278 198 W CB -0.494 29.039 29.460 0.122 0.000 1.154 198 W HN -0.031 nan 8.180 nan 0.000 0.486 199 L N -0.838 120.641 121.223 0.426 0.000 2.046 199 L HA -0.264 4.057 4.340 -0.030 0.000 0.208 199 L C 2.433 179.394 176.870 0.151 0.000 1.077 199 L CA 1.716 56.716 54.840 0.266 0.000 0.747 199 L CB -1.430 40.820 42.059 0.318 0.000 0.896 199 L HN 0.092 nan 8.230 nan 0.000 0.432 200 Y N -0.134 120.187 120.300 0.034 0.000 2.114 200 Y HA -0.343 4.189 4.550 -0.031 0.000 0.282 200 Y C 2.340 178.097 175.900 -0.239 0.000 1.165 200 Y CA 1.768 59.797 58.100 -0.119 0.000 1.148 200 Y CB -0.481 37.854 38.460 -0.208 0.000 0.972 200 Y HN 0.052 nan 8.280 nan 0.000 0.504 201 Y N -1.702 118.530 120.300 -0.113 0.000 2.269 201 Y HA -0.123 4.409 4.550 -0.029 0.000 0.294 201 Y C 2.337 177.966 175.900 -0.452 0.000 1.120 201 Y CA 0.393 58.312 58.100 -0.303 0.000 1.159 201 Y CB -0.143 38.239 38.460 -0.130 0.000 1.024 201 Y HN 0.085 nan 8.280 nan 0.000 0.532 202 L N -0.510 120.412 121.223 -0.502 0.000 2.072 202 L HA -0.217 4.105 4.340 -0.030 0.000 0.205 202 L C 2.271 178.772 176.870 -0.615 0.000 1.079 202 L CA 1.790 56.142 54.840 -0.814 0.000 0.752 202 L CB -1.306 39.762 42.059 -1.651 0.000 0.906 202 L HN 0.377 nan 8.230 nan 0.000 0.436 203 H N 0.563 119.402 119.070 -0.386 0.000 2.265 203 H HA -0.111 4.427 4.556 -0.030 0.000 0.295 203 H C -0.392 174.778 175.328 -0.262 0.000 1.084 203 H CA 2.127 58.036 56.048 -0.232 0.000 1.261 203 H CB -1.525 28.182 29.762 -0.091 0.000 1.360 203 H HN 0.269 nan 8.280 nan 0.000 0.487 204 P HA -0.111 nan 4.420 nan 0.000 0.218 204 P C 1.940 179.107 177.300 -0.222 0.000 1.149 204 P CA 1.221 64.209 63.100 -0.187 0.000 0.817 204 P CB -0.128 31.442 31.700 -0.217 0.000 0.785 205 I N -0.601 119.800 120.570 -0.281 0.000 2.202 205 I HA -0.214 3.938 4.170 -0.030 0.000 0.242 205 I C 2.621 178.539 176.117 -0.331 0.000 1.091 205 I CA 1.227 62.342 61.300 -0.309 0.000 1.368 205 I CB -0.697 37.068 38.000 -0.391 0.000 1.058 205 I HN -0.164 nan 8.210 nan 0.000 0.410 206 L N 0.008 120.967 121.223 -0.441 0.000 2.127 206 L HA -0.256 4.066 4.340 -0.030 0.000 0.211 206 L C 2.576 179.326 176.870 -0.201 0.000 1.089 206 L CA 1.439 55.990 54.840 -0.481 0.000 0.757 206 L CB -0.569 40.857 42.059 -1.055 0.000 0.899 206 L HN 0.343 nan 8.230 nan 0.000 0.434 207 Q N -0.609 119.066 119.800 -0.208 0.000 2.083 207 Q HA -0.139 4.183 4.340 -0.030 0.000 0.198 207 Q C 2.340 178.272 176.000 -0.115 0.000 0.969 207 Q CA 0.949 56.575 55.803 -0.296 0.000 0.838 207 Q CB -0.019 28.399 28.738 -0.533 0.000 0.900 207 Q HN 0.360 nan 8.270 nan 0.000 0.436 208 R N 0.590 121.013 120.500 -0.129 0.000 2.152 208 R HA -0.127 4.195 4.340 -0.030 0.000 0.232 208 R C 1.653 177.921 176.300 -0.053 0.000 1.117 208 R CA 1.092 57.139 56.100 -0.089 0.000 0.981 208 R CB 0.100 30.325 30.300 -0.126 0.000 0.870 208 R HN 0.362 nan 8.270 nan 0.000 0.451 209 Q N 0.146 119.913 119.800 -0.056 0.000 2.444 209 Q HA -0.028 4.294 4.340 -0.030 0.000 0.206 209 Q C -0.337 175.716 176.000 0.088 0.000 0.948 209 Q CA 0.093 55.890 55.803 -0.009 0.000 0.946 209 Q CB 0.478 29.189 28.738 -0.045 0.000 1.027 209 Q HN 0.273 nan 8.270 nan 0.000 0.513 210 Q N 0.380 120.258 119.800 0.131 0.000 2.451 210 Q HA -0.189 4.133 4.340 -0.030 0.000 0.305 210 Q C -0.984 175.194 176.000 0.297 0.000 1.345 210 Q CA 0.314 56.250 55.803 0.221 0.000 0.854 210 Q CB -1.671 27.165 28.738 0.163 0.000 1.162 210 Q HN 0.406 nan 8.270 nan 0.000 0.440 211 L N -0.346 121.104 121.223 0.378 0.000 2.344 211 L HA 0.485 4.806 4.340 -0.030 0.000 0.272 211 L C 0.431 177.601 176.870 0.499 0.000 1.035 211 L CA -0.911 54.188 54.840 0.431 0.000 0.807 211 L CB 0.935 43.235 42.059 0.402 0.000 1.237 211 L HN -0.034 nan 8.230 nan 0.000 0.442 212 D N 1.656 122.262 120.400 0.344 0.000 2.485 212 D HA 0.253 4.875 4.640 -0.030 0.000 0.221 212 D C -1.010 175.464 176.300 0.291 0.000 1.112 212 D CA -0.140 53.969 54.000 0.182 0.000 0.911 212 D CB 0.144 41.021 40.800 0.128 0.000 1.019 212 D HN 0.320 nan 8.370 nan 0.000 0.516 213 Y N 0.617 121.067 120.300 0.249 0.000 2.659 213 Y HA 0.879 5.411 4.550 -0.030 0.000 0.333 213 Y C -0.192 175.867 175.900 0.266 0.000 1.064 213 Y CA -1.448 56.813 58.100 0.269 0.000 1.141 213 Y CB 1.304 39.893 38.460 0.215 0.000 1.316 213 Y HN 0.173 nan 8.280 nan 0.000 0.509 214 G N 1.531 110.628 108.800 0.496 0.000 2.731 214 G HA2 0.575 4.517 3.960 -0.030 0.000 0.298 214 G HA3 0.575 4.517 3.960 -0.030 0.000 0.298 214 G C -2.024 173.034 174.900 0.264 0.000 1.424 214 G CA -0.890 44.400 45.100 0.315 0.000 1.029 214 G HN 0.537 nan 8.290 nan 0.000 0.518 215 I N 1.781 122.406 120.570 0.092 0.000 2.321 215 I HA 0.347 4.498 4.170 -0.030 0.000 0.291 215 I C -1.037 174.964 176.117 -0.194 0.000 0.998 215 I CA -1.169 60.190 61.300 0.099 0.000 1.227 215 I CB 0.721 38.880 38.000 0.265 0.000 1.368 215 I HN 0.362 nan 8.210 nan 0.000 0.466 216 Y N 5.089 125.422 120.300 0.056 0.000 2.326 216 Y HA 0.420 4.952 4.550 -0.030 0.000 0.331 216 Y C 0.115 176.006 175.900 -0.015 0.000 0.962 216 Y CA -0.894 57.232 58.100 0.044 0.000 1.167 216 Y CB 1.891 40.361 38.460 0.018 0.000 1.148 216 Y HN 0.186 nan 8.280 nan 0.000 0.463 217 V N 5.796 125.774 119.914 0.108 0.000 2.333 217 V HA 0.271 4.373 4.120 -0.030 0.000 0.274 217 V C -0.182 175.939 176.094 0.046 0.000 1.028 217 V CA -0.651 61.630 62.300 -0.032 0.000 0.851 217 V CB 0.607 32.277 31.823 -0.256 0.000 1.000 217 V HN 0.514 nan 8.190 nan 0.000 0.456 218 I N 4.520 125.150 120.570 0.101 0.000 2.281 218 I HA 0.246 4.398 4.170 -0.030 0.000 0.293 218 I C 0.374 176.606 176.117 0.192 0.000 1.085 218 I CA -0.133 61.240 61.300 0.121 0.000 1.257 218 I CB 0.292 38.344 38.000 0.087 0.000 1.430 218 I HN 0.544 nan 8.210 nan 0.000 0.489 219 N N 5.688 124.506 118.700 0.196 0.000 2.422 219 N HA 0.064 4.786 4.740 -0.030 0.000 0.264 219 N C -0.231 175.425 175.510 0.242 0.000 1.063 219 N CA -0.150 53.097 53.050 0.328 0.000 0.959 219 N CB 0.905 39.563 38.487 0.285 0.000 1.087 219 N HN 0.522 nan 8.380 nan 0.000 0.483 220 Q N 3.090 123.046 119.800 0.259 0.000 2.337 220 Q HA 0.454 4.776 4.340 -0.030 0.000 0.255 220 Q C -0.637 175.472 176.000 0.181 0.000 0.997 220 Q CA -0.821 55.082 55.803 0.167 0.000 0.925 220 Q CB 0.525 29.328 28.738 0.107 0.000 1.212 220 Q HN 0.735 nan 8.270 nan 0.000 0.436 221 A N 3.437 126.351 122.820 0.156 0.000 2.366 221 A HA 0.686 4.988 4.320 -0.030 0.000 0.249 221 A C 0.725 178.390 177.584 0.135 0.000 1.084 221 A CA 0.634 52.757 52.037 0.143 0.000 0.794 221 A CB -0.013 19.063 19.000 0.128 0.000 1.034 221 A HN 1.177 nan 8.150 nan 0.000 0.491 222 G N 0.278 109.148 108.800 0.116 0.000 2.615 222 G HA2 -0.106 3.835 3.960 -0.030 0.000 0.218 222 G HA3 -0.106 3.835 3.960 -0.030 0.000 0.218 222 G C -0.168 174.796 174.900 0.107 0.000 1.339 222 G CA 0.334 45.496 45.100 0.104 0.000 0.884 222 G HN 0.937 nan 8.290 nan 0.000 0.559 223 E N -0.272 119.988 120.200 0.100 0.000 2.921 223 E HA 0.359 4.691 4.350 -0.030 0.000 0.203 223 E C 0.428 177.093 176.600 0.108 0.000 0.975 223 E CA 0.153 56.611 56.400 0.097 0.000 1.225 223 E CB 0.816 30.555 29.700 0.066 0.000 1.048 223 E HN 0.460 nan 8.360 nan 0.000 0.477 224 S N 0.995 116.778 115.700 0.138 0.000 2.634 224 S HA 0.241 4.693 4.470 -0.030 0.000 0.261 224 S C 0.518 175.257 174.600 0.232 0.000 1.271 224 S CA -0.420 57.867 58.200 0.146 0.000 0.985 224 S CB 0.460 63.754 63.200 0.157 0.000 0.968 224 S HN 0.199 nan 8.310 nan 0.000 0.568 225 M N 1.816 121.578 119.600 0.269 0.000 2.248 225 M HA 0.141 4.603 4.480 -0.030 0.000 0.345 225 M C -0.195 176.360 176.300 0.425 0.000 1.243 225 M CA -0.056 55.444 55.300 0.335 0.000 1.090 225 M CB -0.829 31.977 32.600 0.343 0.000 1.683 225 M HN 0.581 nan 8.290 nan 0.000 0.450 226 F N 4.456 124.503 119.950 0.162 0.000 2.608 226 F HA -0.013 4.495 4.527 -0.032 0.000 0.380 226 F C 0.750 176.551 175.800 0.002 0.000 1.083 226 F CA 0.556 58.602 58.000 0.076 0.000 1.266 226 F CB 0.170 39.185 39.000 0.025 0.000 1.076 226 F HN 0.510 nan 8.300 nan 0.000 0.574 227 N N 6.411 124.651 118.700 -0.768 0.000 2.776 227 N HA 0.135 4.857 4.740 -0.030 0.000 0.245 227 N C 1.013 176.043 175.510 -0.800 0.000 1.121 227 N CA -0.284 52.305 53.050 -0.767 0.000 0.852 227 N CB 0.412 38.221 38.487 -1.130 0.000 1.142 227 N HN 0.885 nan 8.380 nan 0.000 0.514 228 R N 2.387 122.558 120.500 -0.548 0.000 2.094 228 R HA -0.150 4.171 4.340 -0.030 0.000 0.239 228 R C 1.645 177.837 176.300 -0.181 0.000 1.137 228 R CA 2.215 58.161 56.100 -0.257 0.000 0.943 228 R CB -0.107 30.252 30.300 0.097 0.000 0.850 228 R HN 0.471 nan 8.270 nan 0.000 0.433 229 A N 0.998 123.712 122.820 -0.177 0.000 1.908 229 A HA -0.215 4.087 4.320 -0.030 0.000 0.218 229 A C 2.141 179.694 177.584 -0.052 0.000 1.181 229 A CA 1.757 53.733 52.037 -0.102 0.000 0.627 229 A CB -0.551 18.359 19.000 -0.150 0.000 0.818 229 A HN 0.438 nan 8.150 nan 0.000 0.445 230 K N -0.409 119.879 120.400 -0.186 0.000 2.026 230 K HA -0.064 4.237 4.320 -0.030 0.000 0.208 230 K C 1.897 178.407 176.600 -0.151 0.000 1.048 230 K CA 1.365 57.548 56.287 -0.173 0.000 0.929 230 K CB -0.325 31.996 32.500 -0.299 0.000 0.713 230 K HN 0.491 nan 8.250 nan 0.000 0.439 231 L N 0.971 122.075 121.223 -0.199 0.000 2.079 231 L HA -0.217 4.105 4.340 -0.030 0.000 0.210 231 L C 2.306 179.164 176.870 -0.020 0.000 1.081 231 L CA 1.030 55.788 54.840 -0.137 0.000 0.752 231 L CB -0.379 41.581 42.059 -0.165 0.000 0.896 231 L HN 0.231 nan 8.230 nan 0.000 0.433 232 L N -0.650 120.609 121.223 0.061 0.000 2.141 232 L HA -0.171 4.151 4.340 -0.030 0.000 0.209 232 L C 2.335 179.303 176.870 0.163 0.000 1.094 232 L CA 0.749 55.725 54.840 0.226 0.000 0.763 232 L CB -0.584 41.656 42.059 0.301 0.000 0.908 232 L HN 0.334 nan 8.230 nan 0.000 0.437 233 N N -0.066 118.673 118.700 0.066 0.000 2.084 233 N HA -0.139 4.583 4.740 -0.030 0.000 0.190 233 N C 1.922 177.433 175.510 0.002 0.000 1.030 233 N CA 1.177 54.256 53.050 0.048 0.000 0.849 233 N CB -0.405 38.099 38.487 0.028 0.000 1.012 233 N HN 0.051 nan 8.380 nan 0.000 0.423 234 V N 0.851 120.673 119.914 -0.154 0.000 2.332 234 V HA -0.202 3.900 4.120 -0.030 0.000 0.248 234 V C 2.391 178.389 176.094 -0.160 0.000 1.055 234 V CA 2.080 64.161 62.300 -0.364 0.000 1.038 234 V CB -1.271 30.233 31.823 -0.531 0.000 0.651 234 V HN 0.372 nan 8.190 nan 0.000 0.450 235 G N -0.998 107.767 108.800 -0.058 0.000 2.442 235 G HA2 -0.324 3.618 3.960 -0.030 0.000 0.219 235 G HA3 -0.324 3.618 3.960 -0.030 0.000 0.219 235 G C 1.511 176.341 174.900 -0.116 0.000 1.141 235 G CA 1.043 46.112 45.100 -0.053 0.000 0.763 235 G HN 0.499 nan 8.290 nan 0.000 0.554 236 F N 1.832 121.618 119.950 -0.273 0.000 2.051 236 F HA -0.034 4.476 4.527 -0.028 0.000 0.296 236 F C 2.684 178.325 175.800 -0.266 0.000 1.122 236 F CA 1.926 59.608 58.000 -0.531 0.000 1.201 236 F CB -0.145 38.344 39.000 -0.851 0.000 0.978 236 F HN -0.065 nan 8.300 nan 0.000 0.472 237 K N 0.325 120.684 120.400 -0.068 0.000 1.987 237 K HA -0.201 4.101 4.320 -0.030 0.000 0.216 237 K C 1.935 178.491 176.600 -0.073 0.000 1.051 237 K CA 1.886 58.142 56.287 -0.051 0.000 0.942 237 K CB -0.890 31.717 32.500 0.178 0.000 0.722 237 K HN 0.326 nan 8.250 nan 0.000 0.444 238 E N 0.701 120.889 120.200 -0.020 0.000 2.070 238 E HA -0.195 4.137 4.350 -0.030 0.000 0.197 238 E C 2.073 178.628 176.600 -0.075 0.000 1.004 238 E CA 1.385 57.789 56.400 0.008 0.000 0.805 238 E CB -0.414 29.311 29.700 0.041 0.000 0.744 238 E HN 0.352 nan 8.360 nan 0.000 0.451 239 A N 1.393 124.035 122.820 -0.297 0.000 1.865 239 A HA -0.171 4.130 4.320 -0.030 0.000 0.217 239 A C 2.428 180.047 177.584 0.059 0.000 1.191 239 A CA 1.456 53.208 52.037 -0.476 0.000 0.623 239 A CB -0.934 17.574 19.000 -0.819 0.000 0.826 239 A HN 0.232 nan 8.150 nan 0.000 0.444 240 L N -0.794 120.435 121.223 0.009 0.000 2.351 240 L HA -0.235 4.087 4.340 -0.030 0.000 0.220 240 L C 2.397 179.289 176.870 0.037 0.000 1.127 240 L CA 1.493 56.358 54.840 0.042 0.000 0.786 240 L CB -0.345 41.608 42.059 -0.177 0.000 0.914 240 L HN 0.425 nan 8.230 nan 0.000 0.443 241 K N -0.600 119.829 120.400 0.049 0.000 2.167 241 K HA -0.105 4.197 4.320 -0.030 0.000 0.203 241 K C 1.406 178.064 176.600 0.097 0.000 1.052 241 K CA 0.952 57.276 56.287 0.061 0.000 0.956 241 K CB 0.010 32.552 32.500 0.071 0.000 0.735 241 K HN 0.235 nan 8.250 nan 0.000 0.451 242 D N -0.945 119.558 120.400 0.173 0.000 2.194 242 D HA -0.027 4.595 4.640 -0.030 0.000 0.204 242 D C -0.151 176.265 176.300 0.192 0.000 0.964 242 D CA 1.035 55.163 54.000 0.215 0.000 0.846 242 D CB 0.253 41.282 40.800 0.381 0.000 0.962 242 D HN 0.038 nan 8.370 nan 0.000 0.490 243 Y N -0.038 120.196 120.300 -0.110 0.000 2.702 243 Y HA 0.104 4.635 4.550 -0.031 0.000 0.336 243 Y C -1.497 174.167 175.900 -0.393 0.000 1.203 243 Y CA -1.427 56.466 58.100 -0.346 0.000 1.072 243 Y CB 1.112 39.184 38.460 -0.648 0.000 1.327 243 Y HN -0.215 nan 8.280 nan 0.000 0.456 244 D N 2.639 122.558 120.400 -0.801 0.000 2.558 244 D HA 0.099 4.720 4.640 -0.030 0.000 0.221 244 D C -0.897 175.133 176.300 -0.451 0.000 1.143 244 D CA 0.056 53.754 54.000 -0.504 0.000 1.010 244 D CB -0.840 39.712 40.800 -0.415 0.000 1.068 244 D HN 0.359 nan 8.370 nan 0.000 0.511 245 Y N 1.459 121.684 120.300 -0.124 0.000 2.411 245 Y HA 0.040 4.572 4.550 -0.030 0.000 0.333 245 Y C 1.827 177.620 175.900 -0.178 0.000 1.186 245 Y CA -0.397 57.604 58.100 -0.165 0.000 1.381 245 Y CB 0.693 38.909 38.460 -0.406 0.000 1.273 245 Y HN 0.310 nan 8.280 nan 0.000 0.546 246 N N 0.367 119.075 118.700 0.013 0.000 2.184 246 N HA 0.096 4.818 4.740 -0.030 0.000 0.206 246 N C -0.874 174.677 175.510 0.069 0.000 1.151 246 N CA -0.106 52.989 53.050 0.075 0.000 0.878 246 N CB 0.392 38.920 38.487 0.068 0.000 1.014 246 N HN 0.407 nan 8.380 nan 0.000 0.512 247 c N 0.347 118.845 118.600 -0.169 0.000 2.880 247 c HA 0.741 5.293 4.570 -0.030 0.000 0.320 247 c C -2.040 171.698 174.090 -0.587 0.000 1.176 247 c CA -0.950 55.300 56.329 -0.131 0.000 1.390 247 c CB -0.095 42.428 42.510 0.021 0.000 1.846 247 c HN 0.223 nan 8.230 nan 0.000 0.478 248 F N 4.507 124.427 119.950 -0.050 0.000 2.507 248 F HA 0.575 5.084 4.527 -0.031 0.000 0.328 248 F C 0.029 175.563 175.800 -0.444 0.000 1.136 248 F CA -0.747 57.042 58.000 -0.352 0.000 0.930 248 F CB 1.926 40.599 39.000 -0.546 0.000 1.166 248 F HN 0.306 nan 8.300 nan 0.000 0.436 249 V N 4.441 124.166 119.914 -0.315 0.000 2.347 249 V HA 0.344 4.446 4.120 -0.030 0.000 0.280 249 V C -0.625 175.282 176.094 -0.312 0.000 1.021 249 V CA -0.764 61.413 62.300 -0.205 0.000 0.847 249 V CB 0.894 32.670 31.823 -0.077 0.000 0.990 249 V HN 0.469 nan 8.190 nan 0.000 0.444 250 F N 3.399 123.409 119.950 0.100 0.000 2.385 250 F HA 0.607 5.117 4.527 -0.029 0.000 0.360 250 F C 0.591 176.414 175.800 0.038 0.000 1.122 250 F CA -0.055 58.007 58.000 0.104 0.000 1.090 250 F CB 1.733 40.848 39.000 0.192 0.000 1.150 250 F HN 0.433 nan 8.300 nan 0.000 0.472 251 S N 2.518 118.323 115.700 0.175 0.000 2.547 251 S HA 0.400 4.852 4.470 -0.030 0.000 0.281 251 S C -1.020 173.632 174.600 0.087 0.000 1.118 251 S CA -0.993 57.290 58.200 0.138 0.000 0.947 251 S CB 0.859 64.204 63.200 0.241 0.000 1.053 251 S HN 0.472 nan 8.310 nan 0.000 0.482 252 D N 2.557 123.018 120.400 0.101 0.000 2.382 252 D HA 0.056 4.677 4.640 -0.030 0.000 0.240 252 D C 1.321 177.640 176.300 0.033 0.000 1.146 252 D CA -0.140 53.904 54.000 0.073 0.000 0.897 252 D CB 1.414 42.265 40.800 0.085 0.000 1.197 252 D HN 0.304 nan 8.370 nan 0.000 0.432 253 V N 1.458 121.363 119.914 -0.016 0.000 2.913 253 V HA -0.202 3.900 4.120 -0.030 0.000 0.260 253 V C 0.984 177.154 176.094 0.127 0.000 1.098 253 V CA 1.805 64.073 62.300 -0.053 0.000 1.121 253 V CB -0.304 31.541 31.823 0.036 0.000 0.714 253 V HN 0.510 nan 8.190 nan 0.000 0.487 254 D N -0.975 119.470 120.400 0.075 0.000 2.349 254 D HA 0.098 4.720 4.640 -0.030 0.000 0.214 254 D C 0.372 176.674 176.300 0.005 0.000 1.063 254 D CA 0.040 54.008 54.000 -0.053 0.000 0.847 254 D CB -0.294 40.393 40.800 -0.187 0.000 0.933 254 D HN 0.428 nan 8.370 nan 0.000 0.513 255 L N 1.093 122.415 121.223 0.165 0.000 2.282 255 L HA 0.413 4.734 4.340 -0.030 0.000 0.288 255 L C -0.467 176.543 176.870 0.233 0.000 1.033 255 L CA -0.815 54.121 54.840 0.159 0.000 0.807 255 L CB 1.650 43.802 42.059 0.154 0.000 1.209 255 L HN -0.069 nan 8.230 nan 0.000 0.423 256 I N 5.228 125.882 120.570 0.141 0.000 2.418 256 I HA 0.362 4.514 4.170 -0.030 0.000 0.287 256 I C -2.121 174.001 176.117 0.008 0.000 1.008 256 I CA -2.300 59.030 61.300 0.051 0.000 1.104 256 I CB 1.877 39.894 38.000 0.029 0.000 1.264 256 I HN 0.305 nan 8.210 nan 0.000 0.438 257 P HA 0.206 nan 4.420 nan 0.000 0.269 257 P C 0.110 177.371 177.300 -0.065 0.000 1.209 257 P CA -0.219 62.890 63.100 0.016 0.000 0.776 257 P CB 1.251 32.986 31.700 0.058 0.000 0.876 258 M N 0.349 119.933 119.600 -0.026 0.000 2.465 258 M HA 0.107 4.568 4.480 -0.030 0.000 0.249 258 M C 0.753 177.021 176.300 -0.053 0.000 1.130 258 M CA 0.480 55.744 55.300 -0.059 0.000 1.067 258 M CB 0.097 32.683 32.600 -0.023 0.000 1.394 258 M HN 0.342 nan 8.290 nan 0.000 0.483 259 N N 0.952 119.638 118.700 -0.023 0.000 2.410 259 N HA 0.068 4.790 4.740 -0.030 0.000 0.287 259 N C -0.816 174.683 175.510 -0.018 0.000 1.044 259 N CA -0.075 52.974 53.050 -0.003 0.000 0.881 259 N CB 1.469 39.987 38.487 0.051 0.000 1.405 259 N HN 0.063 nan 8.380 nan 0.000 0.490 260 D N 1.488 121.835 120.400 -0.088 0.000 2.378 260 D HA -0.089 4.533 4.640 -0.030 0.000 0.227 260 D C 0.757 176.972 176.300 -0.141 0.000 1.012 260 D CA 0.904 54.817 54.000 -0.146 0.000 0.905 260 D CB -0.167 40.511 40.800 -0.203 0.000 0.895 260 D HN 0.505 nan 8.370 nan 0.000 0.532 261 H N -0.167 118.903 119.070 -0.000 0.000 2.548 261 H HA 0.049 4.587 4.556 -0.030 0.000 0.268 261 H C 0.403 175.765 175.328 0.058 0.000 0.975 261 H CA 0.359 56.423 56.048 0.026 0.000 1.195 261 H CB 0.047 29.822 29.762 0.021 0.000 1.397 261 H HN 0.114 nan 8.280 nan 0.000 0.572 262 N N 1.957 120.748 118.700 0.152 0.000 3.050 262 N HA -0.042 4.680 4.740 -0.030 0.000 0.289 262 N C -0.696 174.949 175.510 0.224 0.000 1.209 262 N CA 0.007 53.152 53.050 0.159 0.000 1.154 262 N CB -0.244 38.326 38.487 0.138 0.000 1.444 262 N HN -0.006 nan 8.380 nan 0.000 0.529 263 T N 2.647 117.332 114.554 0.218 0.000 2.908 263 T HA -0.096 4.235 4.350 -0.030 0.000 0.301 263 T C 0.295 175.185 174.700 0.317 0.000 1.019 263 T CA 0.420 62.650 62.100 0.217 0.000 1.152 263 T CB 0.130 69.090 68.868 0.153 0.000 0.966 263 T HN 0.204 nan 8.240 nan 0.000 0.540 264 Y N 4.788 125.083 120.300 -0.008 0.000 2.735 264 Y HA 0.255 4.788 4.550 -0.029 0.000 0.354 264 Y C 1.217 177.111 175.900 -0.010 0.000 1.288 264 Y CA -0.901 57.199 58.100 -0.001 0.000 1.836 264 Y CB -0.695 37.732 38.460 -0.055 0.000 1.920 264 Y HN 0.588 nan 8.280 nan 0.000 0.438 265 R N -1.489 119.072 120.500 0.102 0.000 2.962 265 R HA 0.797 5.119 4.340 -0.030 0.000 0.256 265 R C -1.320 175.029 176.300 0.082 0.000 1.199 265 R CA -0.745 55.333 56.100 -0.035 0.000 1.012 265 R CB 0.533 30.574 30.300 -0.432 0.000 1.289 265 R HN 0.155 nan 8.270 nan 0.000 0.462 266 c N 0.135 118.727 118.600 -0.012 0.000 2.351 266 c HA 0.747 5.299 4.570 -0.030 0.000 0.359 266 c C -0.714 173.336 174.090 -0.067 0.000 1.193 266 c CA -0.232 56.185 56.329 0.146 0.000 2.270 266 c CB 0.257 42.867 42.510 0.167 0.000 2.369 266 c HN 0.562 nan 8.230 nan 0.000 0.553 267 F N -0.245 119.776 119.950 0.119 0.000 2.764 267 F HA 0.346 4.856 4.527 -0.028 0.000 0.347 267 F C 1.488 177.355 175.800 0.112 0.000 1.151 267 F CA -0.662 57.404 58.000 0.109 0.000 1.021 267 F CB 0.424 39.481 39.000 0.095 0.000 1.438 267 F HN 0.498 nan 8.300 nan 0.000 0.516 268 S N -0.615 115.271 115.700 0.309 0.000 2.387 268 S HA -0.129 4.323 4.470 -0.030 0.000 0.230 268 S C 0.381 175.089 174.600 0.179 0.000 1.035 268 S CA 1.183 59.501 58.200 0.195 0.000 1.014 268 S CB -0.275 63.023 63.200 0.163 0.000 0.836 268 S HN 0.398 nan 8.310 nan 0.000 0.466 269 Q N -0.142 119.781 119.800 0.205 0.000 2.416 269 Q HA 0.465 4.786 4.340 -0.030 0.000 0.279 269 Q C -2.987 173.135 176.000 0.203 0.000 1.101 269 Q CA -2.719 53.175 55.803 0.153 0.000 0.830 269 Q CB 0.452 29.246 28.738 0.093 0.000 1.402 269 Q HN -0.019 nan 8.270 nan 0.000 0.445 270 P HA 0.002 nan 4.420 nan 0.000 0.262 270 P C -0.498 176.993 177.300 0.319 0.000 1.182 270 P CA 0.302 63.570 63.100 0.279 0.000 0.761 270 P CB 0.429 32.230 31.700 0.168 0.000 0.795 271 R N 2.818 123.527 120.500 0.349 0.000 2.294 271 R HA 0.277 4.599 4.340 -0.030 0.000 0.319 271 R C -0.612 175.806 176.300 0.197 0.000 0.984 271 R CA -0.375 55.842 56.100 0.194 0.000 0.861 271 R CB 0.198 30.572 30.300 0.124 0.000 1.104 271 R HN 0.531 nan 8.270 nan 0.000 0.451 272 H N 5.348 124.429 119.070 0.019 0.000 2.519 272 H HA 0.252 4.792 4.556 -0.028 0.000 0.316 272 H C 0.319 175.547 175.328 -0.166 0.000 1.065 272 H CA -0.399 55.542 56.048 -0.179 0.000 1.264 272 H CB 1.018 30.741 29.762 -0.065 0.000 1.413 272 H HN 0.676 nan 8.280 nan 0.000 0.465 273 I N 2.757 123.068 120.570 -0.431 0.000 2.729 273 I HA -0.109 4.043 4.170 -0.030 0.000 0.256 273 I C 1.168 177.053 176.117 -0.388 0.000 1.115 273 I CA 0.296 61.376 61.300 -0.366 0.000 1.446 273 I CB 0.155 37.941 38.000 -0.358 0.000 1.176 273 I HN 0.475 nan 8.210 nan 0.000 0.446 274 S N 2.029 117.445 115.700 -0.473 0.000 4.139 274 S HA 0.145 4.597 4.470 -0.030 0.000 0.215 274 S C 1.053 175.464 174.600 -0.315 0.000 1.390 274 S CA -0.405 57.644 58.200 -0.252 0.000 0.885 274 S CB -0.252 62.901 63.200 -0.079 0.000 1.560 274 S HN 0.298 nan 8.310 nan 0.000 0.449 275 V N -1.399 118.352 119.914 -0.272 0.000 3.235 275 V HA 0.538 4.639 4.120 -0.030 0.000 0.259 275 V C 0.890 177.021 176.094 0.061 0.000 1.133 275 V CA 0.609 62.848 62.300 -0.102 0.000 1.128 275 V CB -0.689 31.093 31.823 -0.068 0.000 0.757 275 V HN 0.852 nan 8.190 nan 0.000 0.469 276 A N 1.010 123.876 122.820 0.077 0.000 3.082 276 A HA 0.759 5.061 4.320 -0.030 0.000 0.328 276 A C -0.253 177.410 177.584 0.132 0.000 1.089 276 A CA -0.502 51.621 52.037 0.143 0.000 0.802 276 A CB 0.102 19.213 19.000 0.185 0.000 1.138 276 A HN 0.412 nan 8.150 nan 0.000 0.474 277 M N 1.196 120.834 119.600 0.064 0.000 2.235 277 M HA 0.178 4.639 4.480 -0.030 0.000 0.351 277 M C 0.997 177.036 176.300 -0.436 0.000 1.178 277 M CA -0.402 54.840 55.300 -0.098 0.000 1.143 277 M CB 0.806 33.375 32.600 -0.052 0.000 1.530 277 M HN 0.681 nan 8.290 nan 0.000 0.461 278 D N 1.373 121.358 120.400 -0.692 0.000 2.149 278 D HA -0.223 4.399 4.640 -0.030 0.000 0.198 278 D C 1.524 177.421 176.300 -0.673 0.000 0.990 278 D CA 1.431 54.739 54.000 -1.153 0.000 0.839 278 D CB -0.361 40.010 40.800 -0.714 0.000 0.948 278 D HN 0.637 nan 8.370 nan 0.000 0.460 279 K N -0.193 119.863 120.400 -0.572 0.000 2.218 279 K HA -0.130 4.172 4.320 -0.030 0.000 0.205 279 K C 0.330 176.504 176.600 -0.709 0.000 1.046 279 K CA 0.892 56.772 56.287 -0.677 0.000 0.933 279 K CB -0.219 31.736 32.500 -0.908 0.000 0.728 279 K HN 0.299 nan 8.250 nan 0.000 0.454 280 F N 0.014 119.820 119.950 -0.239 0.000 2.850 280 F HA 0.279 4.794 4.527 -0.020 0.000 0.329 280 F C 0.700 176.401 175.800 -0.164 0.000 1.182 280 F CA -0.245 57.648 58.000 -0.179 0.000 1.270 280 F CB 1.356 40.254 39.000 -0.170 0.000 0.979 280 F HN 0.110 nan 8.300 nan 0.000 0.506 281 G N 0.270 109.004 108.800 -0.111 0.000 2.314 281 G HA2 -0.355 3.587 3.960 -0.030 0.000 0.292 281 G HA3 -0.355 3.587 3.960 -0.030 0.000 0.292 281 G C 0.211 175.153 174.900 0.069 0.000 1.059 281 G CA -0.154 44.918 45.100 -0.047 0.000 0.982 281 G HN 0.498 nan 8.290 nan 0.000 0.505 282 F N -1.691 118.287 119.950 0.046 0.000 2.970 282 F HA -0.158 4.351 4.527 -0.030 0.000 0.251 282 F C 0.995 176.823 175.800 0.046 0.000 0.993 282 F CA 1.544 59.567 58.000 0.038 0.000 0.869 282 F CB -1.626 37.382 39.000 0.014 0.000 0.762 282 F HN 0.824 nan 8.300 nan 0.000 0.817 283 S N -0.151 115.641 115.700 0.153 0.000 2.570 283 S HA 0.661 5.113 4.470 -0.030 0.000 0.270 283 S C -0.950 173.691 174.600 0.069 0.000 1.149 283 S CA -1.025 57.239 58.200 0.107 0.000 0.837 283 S CB 1.050 64.299 63.200 0.082 0.000 1.124 283 S HN 0.173 nan 8.310 nan 0.000 0.465 284 L N 4.689 125.930 121.223 0.030 0.000 2.513 284 L HA 0.355 4.677 4.340 -0.030 0.000 0.272 284 L C -1.057 175.693 176.870 -0.200 0.000 1.187 284 L CA -1.131 53.690 54.840 -0.032 0.000 0.895 284 L CB 0.383 42.447 42.059 0.008 0.000 1.147 284 L HN 0.585 nan 8.230 nan 0.000 0.483 285 P HA -0.141 nan 4.420 nan 0.000 0.217 285 P C -0.907 176.248 177.300 -0.242 0.000 1.150 285 P CA 1.393 64.055 63.100 -0.731 0.000 0.832 285 P CB 0.043 30.741 31.700 -1.669 0.000 0.787 286 Y N -6.413 113.696 120.300 -0.319 0.000 2.521 286 Y HA 0.422 4.958 4.550 -0.024 0.000 0.328 286 Y C 0.795 176.631 175.900 -0.107 0.000 1.151 286 Y CA -1.137 56.851 58.100 -0.186 0.000 1.054 286 Y CB 0.356 38.700 38.460 -0.194 0.000 1.338 286 Y HN -0.361 nan 8.280 nan 0.000 0.453 287 V N 1.926 121.849 119.914 0.015 0.000 2.546 287 V HA -0.274 3.828 4.120 -0.030 0.000 0.254 287 V C 1.236 177.253 176.094 -0.130 0.000 1.076 287 V CA 2.591 64.872 62.300 -0.031 0.000 1.087 287 V CB -0.343 31.491 31.823 0.018 0.000 0.674 287 V HN 0.967 nan 8.190 nan 0.000 0.470 288 Q N -1.398 118.303 119.800 -0.164 0.000 2.403 288 Q HA 0.085 4.407 4.340 -0.030 0.000 0.203 288 Q C 0.241 175.741 176.000 -0.835 0.000 0.932 288 Q CA -0.102 55.310 55.803 -0.651 0.000 0.945 288 Q CB -0.095 28.369 28.738 -0.458 0.000 1.045 288 Q HN 0.742 nan 8.270 nan 0.000 0.511 289 Y N -0.001 119.684 120.300 -1.024 0.000 2.526 289 Y HA 0.063 4.592 4.550 -0.035 0.000 0.330 289 Y C -0.033 175.425 175.900 -0.736 0.000 1.156 289 Y CA -0.461 56.973 58.100 -1.110 0.000 1.419 289 Y CB 0.235 37.950 38.460 -1.242 0.000 1.250 289 Y HN 0.123 nan 8.280 nan 0.000 0.540 290 F N 4.418 123.622 119.950 -1.243 0.000 2.859 290 F HA 0.471 4.979 4.527 -0.031 0.000 0.324 290 F C 0.560 175.781 175.800 -0.965 0.000 1.158 290 F CA -0.351 56.940 58.000 -1.183 0.000 1.147 290 F CB -0.023 38.679 39.000 -0.497 0.000 1.137 290 F HN 0.587 nan 8.300 nan 0.000 0.516 291 G N -0.338 107.564 108.800 -1.496 0.000 2.522 291 G HA2 0.467 4.409 3.960 -0.030 0.000 0.304 291 G HA3 0.467 4.409 3.960 -0.030 0.000 0.304 291 G C 0.758 175.429 174.900 -0.382 0.000 1.210 291 G CA 0.145 44.761 45.100 -0.807 0.000 0.960 291 G HN 0.857 nan 8.290 nan 0.000 0.497 292 G N -1.748 107.009 108.800 -0.072 0.000 4.951 292 G HA2 -0.163 3.778 3.960 -0.030 0.000 0.295 292 G HA3 -0.163 3.778 3.960 -0.030 0.000 0.295 292 G C -0.066 174.830 174.900 -0.006 0.000 1.540 292 G CA 0.558 45.686 45.100 0.046 0.000 1.044 292 G HN 1.696 nan 8.290 nan 0.000 0.731 293 V N 1.915 121.783 119.914 -0.077 0.000 2.525 293 V HA 0.739 4.841 4.120 -0.030 0.000 0.299 293 V C -0.008 175.958 176.094 -0.213 0.000 1.034 293 V CA 0.261 62.495 62.300 -0.111 0.000 0.863 293 V CB 1.481 33.225 31.823 -0.132 0.000 0.999 293 V HN 1.627 nan 8.190 nan 0.000 0.423 294 S N 2.945 118.552 115.700 -0.156 0.000 2.607 294 S HA 0.984 5.436 4.470 -0.030 0.000 0.273 294 S C -0.730 173.941 174.600 0.118 0.000 1.148 294 S CA -0.490 57.594 58.200 -0.193 0.000 0.833 294 S CB 2.368 65.101 63.200 -0.778 0.000 1.130 294 S HN 1.488 nan 8.310 nan 0.000 0.470 295 A N 0.783 123.727 122.820 0.207 0.000 2.449 295 A HA 0.845 5.147 4.320 -0.030 0.000 0.302 295 A C -1.719 176.140 177.584 0.458 0.000 1.048 295 A CA -0.660 51.569 52.037 0.321 0.000 0.708 295 A CB 1.019 20.125 19.000 0.176 0.000 1.274 295 A HN 0.717 nan 8.150 nan 0.000 0.410 296 L N 1.398 122.942 121.223 0.535 0.000 2.408 296 L HA 0.571 4.892 4.340 -0.030 0.000 0.268 296 L C 0.823 177.973 176.870 0.467 0.000 0.986 296 L CA -0.201 54.947 54.840 0.512 0.000 0.820 296 L CB 2.155 44.583 42.059 0.614 0.000 1.303 296 L HN 0.863 nan 8.230 nan 0.000 0.411 297 S N 1.054 116.981 115.700 0.379 0.000 2.596 297 S HA 0.171 4.622 4.470 -0.030 0.000 0.260 297 S C 1.098 175.974 174.600 0.460 0.000 1.336 297 S CA -0.224 58.189 58.200 0.354 0.000 0.993 297 S CB 0.720 64.075 63.200 0.258 0.000 0.923 297 S HN 0.726 nan 8.310 nan 0.000 0.567 298 K N 0.462 121.161 120.400 0.500 0.000 2.063 298 K HA -0.222 4.079 4.320 -0.030 0.000 0.208 298 K C 2.157 178.995 176.600 0.397 0.000 1.048 298 K CA 1.892 58.538 56.287 0.598 0.000 0.928 298 K CB -0.395 32.437 32.500 0.553 0.000 0.713 298 K HN 0.719 nan 8.250 nan 0.000 0.442 299 Q N 0.626 120.596 119.800 0.283 0.000 2.020 299 Q HA -0.181 4.140 4.340 -0.030 0.000 0.202 299 Q C 2.138 178.238 176.000 0.167 0.000 0.982 299 Q CA 1.922 57.842 55.803 0.194 0.000 0.838 299 Q CB -0.225 28.603 28.738 0.150 0.000 0.899 299 Q HN 0.401 nan 8.270 nan 0.000 0.423 300 Q N -0.627 119.289 119.800 0.194 0.000 2.135 300 Q HA -0.164 4.158 4.340 -0.030 0.000 0.204 300 Q C 1.795 177.877 176.000 0.137 0.000 0.981 300 Q CA 1.287 57.186 55.803 0.160 0.000 0.856 300 Q CB -0.232 28.629 28.738 0.206 0.000 0.902 300 Q HN 0.324 nan 8.270 nan 0.000 0.425 301 F N 0.776 120.731 119.950 0.008 0.000 2.084 301 F HA -0.177 4.332 4.527 -0.030 0.000 0.296 301 F C 1.615 177.254 175.800 -0.269 0.000 1.111 301 F CA 0.944 58.824 58.000 -0.200 0.000 1.224 301 F CB -0.077 38.678 39.000 -0.408 0.000 0.991 301 F HN -0.029 nan 8.300 nan 0.000 0.471 302 L N 0.042 121.222 121.223 -0.072 0.000 2.079 302 L HA -0.204 4.118 4.340 -0.030 0.000 0.210 302 L C 2.782 179.569 176.870 -0.138 0.000 1.081 302 L CA 1.916 56.684 54.840 -0.120 0.000 0.752 302 L CB -1.730 40.367 42.059 0.064 0.000 0.896 302 L HN 0.298 nan 8.230 nan 0.000 0.433 303 S N 0.194 115.853 115.700 -0.070 0.000 2.392 303 S HA -0.194 4.258 4.470 -0.030 0.000 0.232 303 S C 1.631 176.173 174.600 -0.096 0.000 1.041 303 S CA 1.769 59.938 58.200 -0.052 0.000 1.026 303 S CB -0.382 62.813 63.200 -0.008 0.000 0.845 303 S HN 0.545 nan 8.310 nan 0.000 0.465 304 I N -1.770 118.694 120.570 -0.176 0.000 3.914 304 I HA 0.449 4.600 4.170 -0.030 0.000 0.333 304 I C 0.346 176.319 176.117 -0.240 0.000 1.449 304 I CA 0.077 61.275 61.300 -0.171 0.000 1.135 304 I CB -0.594 37.313 38.000 -0.155 0.000 1.073 304 I HN 0.238 nan 8.210 nan 0.000 0.401 305 N N 2.407 120.935 118.700 -0.285 0.000 2.754 305 N HA -0.155 4.567 4.740 -0.030 0.000 0.248 305 N C 0.614 175.829 175.510 -0.491 0.000 1.093 305 N CA 1.052 53.928 53.050 -0.291 0.000 0.699 305 N CB -1.203 37.194 38.487 -0.151 0.000 1.016 305 N HN 1.036 nan 8.380 nan 0.000 0.552 306 G N -1.568 106.627 108.800 -1.008 0.000 2.575 306 G HA2 -0.273 3.669 3.960 -0.030 0.000 0.267 306 G HA3 -0.273 3.669 3.960 -0.030 0.000 0.267 306 G C -0.148 174.303 174.900 -0.748 0.000 1.264 306 G CA 0.215 44.267 45.100 -1.746 0.000 0.935 306 G HN 0.408 nan 8.290 nan 0.000 0.568 307 F N 2.316 121.970 119.950 -0.494 0.000 2.457 307 F HA 0.646 5.157 4.527 -0.027 0.000 0.330 307 F C -1.250 174.448 175.800 -0.170 0.000 1.069 307 F CA -2.280 55.551 58.000 -0.282 0.000 1.009 307 F CB 0.844 39.705 39.000 -0.231 0.000 1.276 307 F HN 0.357 nan 8.300 nan 0.000 0.492 308 P HA 0.159 nan 4.420 nan 0.000 0.274 308 P C -0.519 176.830 177.300 0.080 0.000 1.237 308 P CA -0.093 63.072 63.100 0.107 0.000 0.793 308 P CB 1.210 33.037 31.700 0.212 0.000 0.977 309 N N 0.624 119.369 118.700 0.075 0.000 2.181 309 N HA 0.053 4.775 4.740 -0.030 0.000 0.207 309 N C 0.496 175.996 175.510 -0.016 0.000 1.182 309 N CA 0.172 53.216 53.050 -0.010 0.000 0.893 309 N CB 0.035 38.544 38.487 0.036 0.000 1.032 309 N HN 0.485 nan 8.380 nan 0.000 0.513 310 N N -0.032 118.731 118.700 0.104 0.000 2.314 310 N HA 0.044 4.766 4.740 -0.030 0.000 0.200 310 N C -0.762 174.774 175.510 0.043 0.000 1.135 310 N CA -0.009 53.129 53.050 0.145 0.000 0.835 310 N CB 0.197 38.738 38.487 0.090 0.000 0.989 310 N HN 0.096 nan 8.380 nan 0.000 0.478 311 Y N 0.378 120.611 120.300 -0.111 0.000 2.434 311 Y HA 0.236 4.766 4.550 -0.033 0.000 0.341 311 Y C -0.697 175.072 175.900 -0.218 0.000 0.965 311 Y CA -0.872 57.182 58.100 -0.077 0.000 1.205 311 Y CB 0.077 38.479 38.460 -0.096 0.000 1.121 311 Y HN 0.007 nan 8.280 nan 0.000 0.507 312 W N 2.382 123.716 121.300 0.057 0.000 2.573 312 W HA 0.641 5.283 4.660 -0.031 0.000 0.326 312 W C 0.380 176.939 176.519 0.066 0.000 1.049 312 W CA -0.456 56.919 57.345 0.050 0.000 1.220 312 W CB 1.593 31.063 29.460 0.017 0.000 1.373 312 W HN 0.838 nan 8.180 nan 0.000 0.507 313 G N 0.804 109.776 108.800 0.286 0.000 2.710 313 G HA2 0.305 4.247 3.960 -0.030 0.000 0.668 313 G HA3 0.305 4.247 3.960 -0.030 0.000 0.668 313 G C -0.670 174.336 174.900 0.178 0.000 1.320 313 G CA -0.726 44.505 45.100 0.218 0.000 0.860 313 G HN 1.067 nan 8.290 nan 0.000 0.538 314 A N -0.313 122.591 122.820 0.140 0.000 2.371 314 A HA 0.977 5.279 4.320 -0.030 0.000 0.257 314 A C 1.466 179.095 177.584 0.075 0.000 1.089 314 A CA 1.579 53.684 52.037 0.114 0.000 0.794 314 A CB 0.357 19.411 19.000 0.091 0.000 1.029 314 A HN 2.958 nan 8.150 nan 0.000 0.488 315 G N -0.178 108.663 108.800 0.068 0.000 2.777 315 G HA2 0.439 4.380 3.960 -0.030 0.000 0.686 315 G HA3 0.439 4.380 3.960 -0.030 0.000 0.686 315 G C 1.050 175.962 174.900 0.020 0.000 1.177 315 G CA 0.501 45.616 45.100 0.025 0.000 0.775 315 G HN 2.788 nan 8.290 nan 0.000 0.613 316 G N 1.276 110.066 108.800 -0.016 0.000 2.579 316 G HA2 -0.205 3.736 3.960 -0.030 0.000 0.222 316 G HA3 -0.205 3.736 3.960 -0.030 0.000 0.222 316 G C 1.553 176.269 174.900 -0.307 0.000 1.201 316 G CA 1.426 46.509 45.100 -0.029 0.000 0.710 316 G HN 2.279 nan 8.290 nan 0.000 0.516 317 E N 2.228 122.109 120.200 -0.532 0.000 2.114 317 E HA -0.265 4.067 4.350 -0.030 0.000 0.199 317 E C 1.849 178.114 176.600 -0.559 0.000 1.008 317 E CA 2.491 58.338 56.400 -0.921 0.000 0.810 317 E CB -0.847 28.529 29.700 -0.540 0.000 0.739 317 E HN 0.636 nan 8.360 nan 0.000 0.456 318 D N 0.936 121.146 120.400 -0.318 0.000 2.219 318 D HA -0.183 4.439 4.640 -0.030 0.000 0.205 318 D C 1.329 177.549 176.300 -0.134 0.000 0.970 318 D CA 1.162 55.022 54.000 -0.233 0.000 0.851 318 D CB -0.505 40.194 40.800 -0.169 0.000 0.943 318 D HN 0.239 nan 8.370 nan 0.000 0.488 319 D N 0.674 121.019 120.400 -0.092 0.000 2.194 319 D HA -0.134 4.488 4.640 -0.030 0.000 0.204 319 D C 1.683 177.975 176.300 -0.013 0.000 0.964 319 D CA 0.726 54.730 54.000 0.006 0.000 0.846 319 D CB -0.104 40.736 40.800 0.067 0.000 0.962 319 D HN 0.329 nan 8.370 nan 0.000 0.490 320 D N 1.197 121.511 120.400 -0.144 0.000 2.097 320 D HA -0.106 4.516 4.640 -0.030 0.000 0.197 320 D C 2.329 178.538 176.300 -0.152 0.000 0.984 320 D CA 0.461 54.388 54.000 -0.122 0.000 0.826 320 D CB 0.056 40.698 40.800 -0.264 0.000 0.973 320 D HN 0.172 nan 8.370 nan 0.000 0.460 321 I N 0.153 120.574 120.570 -0.249 0.000 2.208 321 I HA -0.292 3.860 4.170 -0.030 0.000 0.245 321 I C 2.498 178.446 176.117 -0.282 0.000 1.097 321 I CA 1.029 62.158 61.300 -0.285 0.000 1.363 321 I CB -0.480 37.233 38.000 -0.479 0.000 1.051 321 I HN 0.103 nan 8.210 nan 0.000 0.413 322 Y N 2.322 122.394 120.300 -0.380 0.000 2.181 322 Y HA -0.287 4.242 4.550 -0.036 0.000 0.288 322 Y C 2.402 178.053 175.900 -0.416 0.000 1.146 322 Y CA 1.763 59.578 58.100 -0.476 0.000 1.164 322 Y CB -0.335 37.935 38.460 -0.317 0.000 0.982 322 Y HN 0.185 nan 8.280 nan 0.000 0.515 323 N N 0.555 119.103 118.700 -0.253 0.000 2.104 323 N HA -0.174 4.547 4.740 -0.030 0.000 0.190 323 N C 1.833 176.933 175.510 -0.683 0.000 1.024 323 N CA 1.811 54.558 53.050 -0.504 0.000 0.853 323 N CB -0.431 37.914 38.487 -0.235 0.000 1.008 323 N HN 0.452 nan 8.380 nan 0.000 0.424 324 R N 0.591 120.894 120.500 -0.327 0.000 2.105 324 R HA -0.022 4.300 4.340 -0.030 0.000 0.239 324 R C 2.245 178.395 176.300 -0.250 0.000 1.135 324 R CA 0.767 56.766 56.100 -0.169 0.000 0.967 324 R CB -0.436 29.808 30.300 -0.093 0.000 0.861 324 R HN 0.258 nan 8.270 nan 0.000 0.442 325 L N 0.184 121.168 121.223 -0.398 0.000 2.017 325 L HA -0.146 4.176 4.340 -0.030 0.000 0.208 325 L C 2.764 179.404 176.870 -0.383 0.000 1.073 325 L CA 1.291 55.898 54.840 -0.388 0.000 0.745 325 L CB -0.743 40.984 42.059 -0.554 0.000 0.894 325 L HN 0.232 nan 8.230 nan 0.000 0.432 326 A N 0.299 122.773 122.820 -0.578 0.000 1.877 326 A HA -0.176 4.125 4.320 -0.030 0.000 0.216 326 A C 1.871 179.303 177.584 -0.253 0.000 1.186 326 A CA 1.268 53.005 52.037 -0.500 0.000 0.620 326 A CB -1.031 17.546 19.000 -0.706 0.000 0.822 326 A HN 0.408 nan 8.150 nan 0.000 0.443 327 F N -0.848 119.012 119.950 -0.151 0.000 2.708 327 F HA 0.057 4.564 4.527 -0.033 0.000 0.299 327 F C 1.287 177.034 175.800 -0.088 0.000 1.289 327 F CA -0.130 57.810 58.000 -0.099 0.000 1.444 327 F CB 0.225 39.176 39.000 -0.082 0.000 1.086 327 F HN 0.059 nan 8.300 nan 0.000 0.528 328 R N -0.490 120.033 120.500 0.038 0.000 2.508 328 R HA 0.167 4.489 4.340 -0.030 0.000 0.420 328 R C 1.182 177.470 176.300 -0.019 0.000 0.866 328 R CA 0.400 56.504 56.100 0.006 0.000 1.103 328 R CB 0.156 30.444 30.300 -0.019 0.000 1.657 328 R HN 0.285 nan 8.270 nan 0.000 0.562 329 G N 1.426 110.210 108.800 -0.026 0.000 2.228 329 G HA2 -0.357 3.585 3.960 -0.030 0.000 0.270 329 G HA3 -0.357 3.585 3.960 -0.030 0.000 0.270 329 G C 0.418 175.287 174.900 -0.052 0.000 0.976 329 G CA 0.954 46.036 45.100 -0.031 0.000 0.636 329 G HN 0.243 nan 8.290 nan 0.000 0.542 330 M N 1.598 121.153 119.600 -0.075 0.000 2.233 330 M HA 0.456 4.918 4.480 -0.030 0.000 0.350 330 M C 1.142 177.362 176.300 -0.133 0.000 1.176 330 M CA 0.450 55.703 55.300 -0.078 0.000 1.150 330 M CB 1.172 33.728 32.600 -0.074 0.000 1.530 330 M HN 0.459 nan 8.290 nan 0.000 0.459 331 S N 1.885 117.532 115.700 -0.089 0.000 2.667 331 S HA 0.763 5.214 4.470 -0.030 0.000 0.292 331 S C -0.412 174.137 174.600 -0.085 0.000 1.108 331 S CA -0.940 57.199 58.200 -0.103 0.000 0.992 331 S CB 1.287 64.461 63.200 -0.043 0.000 1.269 331 S HN 0.501 nan 8.310 nan 0.000 0.528 332 V N 1.453 121.350 119.914 -0.028 0.000 2.444 332 V HA 0.600 4.702 4.120 -0.030 0.000 0.294 332 V C -0.011 176.127 176.094 0.074 0.000 1.022 332 V CA -0.573 61.758 62.300 0.051 0.000 0.850 332 V CB 1.351 33.244 31.823 0.116 0.000 0.992 332 V HN 0.950 nan 8.190 nan 0.000 0.426 333 S N 5.950 121.692 115.700 0.070 0.000 2.586 333 S HA 0.778 5.230 4.470 -0.030 0.000 0.274 333 S C -0.366 174.205 174.600 -0.049 0.000 1.281 333 S CA -0.487 57.696 58.200 -0.028 0.000 1.035 333 S CB 0.613 63.743 63.200 -0.116 0.000 0.962 333 S HN 0.744 nan 8.310 nan 0.000 0.512 334 R N 2.285 122.725 120.500 -0.101 0.000 2.629 334 R HA 0.438 4.760 4.340 -0.030 0.000 0.266 334 R C -2.674 173.557 176.300 -0.116 0.000 1.051 334 R CA -1.415 54.632 56.100 -0.087 0.000 0.895 334 R CB 1.874 32.187 30.300 0.021 0.000 1.246 334 R HN 0.534 nan 8.270 nan 0.000 0.459 335 P HA 0.085 nan 4.420 nan 0.000 0.279 335 P C -1.072 176.208 177.300 -0.033 0.000 1.282 335 P CA -0.564 62.493 63.100 -0.072 0.000 0.788 335 P CB 0.579 32.249 31.700 -0.050 0.000 1.139 336 N N -1.317 117.373 118.700 -0.015 0.000 2.445 336 N HA 0.165 4.887 4.740 -0.030 0.000 0.264 336 N C 1.058 176.573 175.510 0.008 0.000 1.227 336 N CA -0.511 52.537 53.050 -0.003 0.000 0.963 336 N CB 0.691 39.175 38.487 -0.005 0.000 1.188 336 N HN 0.321 nan 8.380 nan 0.000 0.491 337 A N 0.782 123.614 122.820 0.020 0.000 2.139 337 A HA -0.089 4.213 4.320 -0.030 0.000 0.221 337 A C 1.800 179.408 177.584 0.041 0.000 1.159 337 A CA 1.193 53.254 52.037 0.041 0.000 0.662 337 A CB -0.555 18.476 19.000 0.051 0.000 0.796 337 A HN 0.524 nan 8.150 nan 0.000 0.463 338 V N -0.528 119.393 119.914 0.013 0.000 2.672 338 V HA -0.041 4.061 4.120 -0.030 0.000 0.242 338 V C 2.161 178.258 176.094 0.004 0.000 1.059 338 V CA 0.768 63.064 62.300 -0.006 0.000 1.081 338 V CB -0.377 31.430 31.823 -0.027 0.000 0.752 338 V HN 0.452 nan 8.190 nan 0.000 0.472 339 I N 1.590 122.166 120.570 0.011 0.000 2.614 339 I HA -0.055 4.097 4.170 -0.030 0.000 0.258 339 I C 2.076 178.218 176.117 0.043 0.000 1.189 339 I CA 1.728 63.048 61.300 0.034 0.000 1.462 339 I CB -1.345 36.675 38.000 0.034 0.000 1.092 339 I HN 0.421 nan 8.210 nan 0.000 0.442 340 G N 0.702 109.520 108.800 0.031 0.000 3.434 340 G HA2 0.035 3.977 3.960 -0.030 0.000 0.258 340 G HA3 0.035 3.977 3.960 -0.030 0.000 0.258 340 G C 0.598 175.533 174.900 0.060 0.000 1.128 340 G CA -0.347 44.769 45.100 0.027 0.000 0.792 340 G HN 0.229 nan 8.290 nan 0.000 0.539 341 K N 0.865 121.317 120.400 0.087 0.000 2.436 341 K HA 0.367 4.669 4.320 -0.030 0.000 0.275 341 K C -0.389 176.300 176.600 0.149 0.000 0.999 341 K CA 0.633 57.027 56.287 0.177 0.000 0.980 341 K CB 0.634 33.213 32.500 0.132 0.000 0.919 341 K HN 0.039 nan 8.250 nan 0.000 0.484 342 T N 2.636 117.298 114.554 0.180 0.000 2.952 342 T HA 0.298 4.629 4.350 -0.030 0.000 0.305 342 T C -0.730 174.022 174.700 0.086 0.000 1.064 342 T CA -0.858 61.306 62.100 0.106 0.000 1.008 342 T CB 1.425 70.337 68.868 0.073 0.000 1.078 342 T HN 0.389 nan 8.240 nan 0.000 0.459 343 R N 2.127 122.675 120.500 0.080 0.000 2.474 343 R HA 0.602 4.923 4.340 -0.030 0.000 0.295 343 R C -0.657 175.669 176.300 0.042 0.000 0.980 343 R CA -0.683 55.468 56.100 0.085 0.000 0.934 343 R CB 1.886 32.285 30.300 0.166 0.000 1.101 343 R HN 0.552 nan 8.270 nan 0.000 0.469 344 M N 4.103 123.667 119.600 -0.060 0.000 2.311 344 M HA 0.399 4.861 4.480 -0.030 0.000 0.325 344 M C -0.895 175.211 176.300 -0.324 0.000 1.061 344 M CA -0.655 54.545 55.300 -0.167 0.000 0.957 344 M CB 1.318 33.812 32.600 -0.178 0.000 1.646 344 M HN 0.528 nan 8.290 nan 0.000 0.434 345 I N 6.031 126.257 120.570 -0.573 0.000 2.421 345 I HA 0.141 4.292 4.170 -0.030 0.000 0.291 345 I C 0.634 176.514 176.117 -0.396 0.000 1.089 345 I CA -0.267 60.544 61.300 -0.816 0.000 1.354 345 I CB 0.118 37.406 38.000 -1.187 0.000 1.413 345 I HN 0.687 nan 8.210 nan 0.000 0.513 346 R N 6.373 126.700 120.500 -0.289 0.000 2.590 346 R HA 0.282 4.604 4.340 -0.030 0.000 0.274 346 R C -0.809 175.429 176.300 -0.104 0.000 1.061 346 R CA -0.109 55.845 56.100 -0.243 0.000 1.081 346 R CB 0.396 30.583 30.300 -0.189 0.000 0.984 346 R HN 0.774 nan 8.270 nan 0.000 0.448 347 H N -0.877 118.164 119.070 -0.049 0.000 2.933 347 H HA 0.458 4.996 4.556 -0.031 0.000 0.310 347 H C -1.271 174.043 175.328 -0.024 0.000 1.351 347 H CA -1.101 54.954 56.048 0.012 0.000 1.137 347 H CB 0.763 30.596 29.762 0.120 0.000 1.853 347 H HN 0.598 nan 8.280 nan 0.000 0.539 348 S N -0.054 115.733 115.700 0.144 0.000 2.646 348 S HA 0.276 4.728 4.470 -0.030 0.000 0.276 348 S C 0.024 174.716 174.600 0.152 0.000 1.222 348 S CA -1.048 57.193 58.200 0.068 0.000 1.014 348 S CB 0.877 64.098 63.200 0.035 0.000 0.991 348 S HN 0.626 nan 8.310 nan 0.000 0.533 349 R N 1.384 121.924 120.500 0.065 0.000 2.404 349 R HA 0.028 4.350 4.340 -0.030 0.000 0.315 349 R C -1.009 175.306 176.300 0.025 0.000 1.032 349 R CA -0.200 55.938 56.100 0.063 0.000 0.992 349 R CB -0.269 30.047 30.300 0.028 0.000 0.959 349 R HN 0.586 nan 8.270 nan 0.000 0.428 350 D N 3.411 123.801 120.400 -0.016 0.000 2.400 350 D HA 0.001 4.622 4.640 -0.030 0.000 0.238 350 D C -0.035 176.237 176.300 -0.046 0.000 1.157 350 D CA 0.468 54.419 54.000 -0.082 0.000 0.889 350 D CB 0.663 41.345 40.800 -0.196 0.000 1.199 350 D HN 0.189 nan 8.370 nan 0.000 0.436 351 K N 1.961 122.336 120.400 -0.042 0.000 2.319 351 K HA 0.068 4.370 4.320 -0.030 0.000 0.265 351 K C 0.367 176.972 176.600 0.007 0.000 1.000 351 K CA -0.225 56.056 56.287 -0.010 0.000 0.943 351 K CB 0.482 32.977 32.500 -0.008 0.000 0.950 351 K HN 0.380 nan 8.250 nan 0.000 0.485 352 K N 0.996 121.418 120.400 0.036 0.000 3.129 352 K HA -0.208 4.094 4.320 -0.030 0.000 0.273 352 K C -0.384 176.281 176.600 0.109 0.000 1.123 352 K CA 0.674 57.006 56.287 0.075 0.000 0.800 352 K CB -1.405 31.149 32.500 0.091 0.000 1.238 352 K HN 0.791 nan 8.250 nan 0.000 0.492 353 N N 0.975 119.721 118.700 0.076 0.000 2.628 353 N HA 0.037 4.759 4.740 -0.030 0.000 0.299 353 N C -0.979 174.575 175.510 0.075 0.000 1.834 353 N CA -0.227 52.880 53.050 0.094 0.000 0.871 353 N CB 0.612 39.114 38.487 0.024 0.000 1.377 353 N HN 0.004 nan 8.380 nan 0.000 0.493 354 E N 0.481 120.726 120.200 0.075 0.000 2.366 354 E HA 0.275 4.607 4.350 -0.030 0.000 0.266 354 E C -2.235 174.404 176.600 0.064 0.000 1.051 354 E CA -1.828 54.607 56.400 0.059 0.000 0.884 354 E CB -0.029 29.701 29.700 0.050 0.000 1.006 354 E HN 0.267 nan 8.360 nan 0.000 0.417 355 P HA -0.120 nan 4.420 nan 0.000 0.263 355 P C -0.096 177.223 177.300 0.033 0.000 1.168 355 P CA 0.334 63.455 63.100 0.035 0.000 0.759 355 P CB 0.313 32.028 31.700 0.026 0.000 0.782 356 N N 4.826 123.539 118.700 0.021 0.000 2.401 356 N HA 0.112 4.834 4.740 -0.030 0.000 0.255 356 N C -1.671 173.824 175.510 -0.024 0.000 1.110 356 N CA -2.209 50.857 53.050 0.026 0.000 0.949 356 N CB 0.104 38.627 38.487 0.059 0.000 1.110 356 N HN 0.146 nan 8.380 nan 0.000 0.490 357 P HA -0.212 nan 4.420 nan 0.000 0.218 357 P C 0.337 177.642 177.300 0.009 0.000 1.154 357 P CA 1.611 64.718 63.100 0.012 0.000 0.872 357 P CB 0.110 31.823 31.700 0.023 0.000 0.790 358 Q N -0.384 119.411 119.800 -0.009 0.000 2.212 358 Q HA 0.110 4.432 4.340 -0.030 0.000 0.213 358 Q C 1.603 177.579 176.000 -0.040 0.000 0.874 358 Q CA -0.290 55.510 55.803 -0.006 0.000 0.965 358 Q CB -0.313 28.414 28.738 -0.019 0.000 1.074 358 Q HN 0.335 nan 8.270 nan 0.000 0.473 359 R N -0.186 120.249 120.500 -0.108 0.000 2.148 359 R HA -0.048 4.274 4.340 -0.030 0.000 0.227 359 R C 1.014 177.265 176.300 -0.082 0.000 1.103 359 R CA 1.187 57.218 56.100 -0.115 0.000 0.983 359 R CB -0.526 29.647 30.300 -0.211 0.000 0.874 359 R HN 0.225 nan 8.270 nan 0.000 0.451 360 F N 1.699 121.705 119.950 0.094 0.000 2.293 360 F HA -0.017 4.500 4.527 -0.017 0.000 0.297 360 F C 2.054 177.906 175.800 0.087 0.000 1.089 360 F CA 0.602 58.649 58.000 0.078 0.000 1.377 360 F CB 0.020 39.046 39.000 0.043 0.000 1.051 360 F HN -0.010 nan 8.300 nan 0.000 0.511 361 D N 0.310 120.860 120.400 0.250 0.000 2.117 361 D HA -0.105 4.517 4.640 -0.030 0.000 0.198 361 D C 2.257 178.716 176.300 0.265 0.000 0.982 361 D CA 1.004 55.140 54.000 0.228 0.000 0.828 361 D CB -0.256 40.642 40.800 0.163 0.000 0.967 361 D HN 0.264 nan 8.370 nan 0.000 0.464 362 R N 0.769 121.368 120.500 0.165 0.000 2.083 362 R HA -0.097 4.225 4.340 -0.030 0.000 0.237 362 R C 2.647 179.117 176.300 0.285 0.000 1.137 362 R CA 1.133 57.321 56.100 0.145 0.000 0.951 362 R CB -0.557 29.640 30.300 -0.171 0.000 0.851 362 R HN 0.344 nan 8.270 nan 0.000 0.434 363 I N -2.080 118.675 120.570 0.307 0.000 2.850 363 I HA -0.022 4.130 4.170 -0.030 0.000 0.266 363 I C 1.918 178.145 176.117 0.183 0.000 1.257 363 I CA 1.310 62.770 61.300 0.267 0.000 1.465 363 I CB -0.233 37.903 38.000 0.226 0.000 1.091 363 I HN -0.032 nan 8.210 nan 0.000 0.467 364 A N 0.299 123.196 122.820 0.129 0.000 2.178 364 A HA 0.051 4.353 4.320 -0.030 0.000 0.211 364 A C 1.066 178.485 177.584 -0.275 0.000 1.157 364 A CA 0.525 52.522 52.037 -0.067 0.000 0.780 364 A CB -0.789 18.120 19.000 -0.152 0.000 0.828 364 A HN 0.670 nan 8.150 nan 0.000 0.476 365 H N -1.598 117.548 119.070 0.126 0.000 2.510 365 H HA 0.195 4.737 4.556 -0.023 0.000 0.266 365 H C 1.299 176.694 175.328 0.111 0.000 1.146 365 H CA 0.443 56.545 56.048 0.090 0.000 0.993 365 H CB 0.313 30.107 29.762 0.053 0.000 1.727 365 H HN 0.255 nan 8.280 nan 0.000 0.590 366 T N -0.039 114.667 114.554 0.252 0.000 2.746 366 T HA -0.196 4.136 4.350 -0.030 0.000 0.267 366 T C 2.004 176.841 174.700 0.229 0.000 1.039 366 T CA 1.281 63.545 62.100 0.274 0.000 1.142 366 T CB 0.116 69.173 68.868 0.315 0.000 0.866 366 T HN 0.398 nan 8.240 nan 0.000 0.444 367 K N 0.691 121.161 120.400 0.117 0.000 2.218 367 K HA -0.205 4.097 4.320 -0.030 0.000 0.205 367 K C 1.864 178.371 176.600 -0.155 0.000 1.046 367 K CA 1.540 57.609 56.287 -0.363 0.000 0.933 367 K CB 0.085 32.005 32.500 -0.967 0.000 0.728 367 K HN 0.429 nan 8.250 nan 0.000 0.454 368 E N -1.104 119.075 120.200 -0.034 0.000 2.110 368 E HA -0.059 4.273 4.350 -0.030 0.000 0.193 368 E C 1.946 178.561 176.600 0.025 0.000 0.950 368 E CA 1.329 57.724 56.400 -0.008 0.000 0.840 368 E CB -0.186 29.528 29.700 0.024 0.000 0.809 368 E HN 0.378 nan 8.360 nan 0.000 0.465 369 T N 0.941 115.535 114.554 0.067 0.000 2.803 369 T HA -0.246 4.086 4.350 -0.030 0.000 0.269 369 T C 2.076 176.813 174.700 0.063 0.000 1.052 369 T CA 1.571 63.711 62.100 0.067 0.000 1.136 369 T CB -0.547 68.381 68.868 0.099 0.000 0.864 369 T HN 0.280 nan 8.240 nan 0.000 0.467 370 M N 0.532 120.176 119.600 0.073 0.000 2.346 370 M HA 0.087 4.549 4.480 -0.030 0.000 0.263 370 M C 1.935 178.244 176.300 0.015 0.000 1.064 370 M CA 1.553 56.885 55.300 0.052 0.000 1.083 370 M CB -0.916 31.726 32.600 0.070 0.000 1.399 370 M HN 0.177 nan 8.290 nan 0.000 0.435 371 L N 0.574 121.803 121.223 0.010 0.000 2.240 371 L HA -0.023 4.298 4.340 -0.030 0.000 0.211 371 L C 2.566 179.436 176.870 0.000 0.000 1.106 371 L CA 1.210 56.047 54.840 -0.005 0.000 0.793 371 L CB -0.394 41.658 42.059 -0.012 0.000 0.927 371 L HN 0.604 nan 8.230 nan 0.000 0.446 372 S N -3.294 112.413 115.700 0.011 0.000 2.512 372 S HA 0.051 4.503 4.470 -0.030 0.000 0.216 372 S C 0.328 174.944 174.600 0.026 0.000 1.006 372 S CA -0.387 57.822 58.200 0.015 0.000 0.915 372 S CB 0.224 63.433 63.200 0.014 0.000 0.824 372 S HN 0.213 nan 8.310 nan 0.000 0.497 373 D N 0.423 120.842 120.400 0.033 0.000 2.462 373 D HA 0.680 5.302 4.640 -0.030 0.000 0.245 373 D C 0.136 176.453 176.300 0.029 0.000 1.122 373 D CA 0.237 54.265 54.000 0.047 0.000 0.864 373 D CB 1.027 41.872 40.800 0.075 0.000 1.098 373 D HN 0.383 nan 8.370 nan 0.000 0.541 374 G N 2.084 110.892 108.800 0.012 0.000 2.435 374 G HA2 0.004 3.945 3.960 -0.030 0.000 0.228 374 G HA3 0.004 3.945 3.960 -0.030 0.000 0.228 374 G C 0.494 175.377 174.900 -0.029 0.000 1.198 374 G CA -0.510 44.569 45.100 -0.035 0.000 0.948 374 G HN 0.375 nan 8.290 nan 0.000 0.487 375 L N 1.045 122.218 121.223 -0.084 0.000 2.046 375 L HA -0.097 4.224 4.340 -0.030 0.000 0.208 375 L C 2.921 179.810 176.870 0.031 0.000 1.077 375 L CA 2.302 57.133 54.840 -0.015 0.000 0.747 375 L CB -0.559 41.470 42.059 -0.050 0.000 0.896 375 L HN 0.723 nan 8.230 nan 0.000 0.432 376 N N -0.436 118.268 118.700 0.006 0.000 2.258 376 N HA -0.209 4.513 4.740 -0.030 0.000 0.187 376 N C 1.465 176.997 175.510 0.037 0.000 1.012 376 N CA 1.634 54.698 53.050 0.022 0.000 0.870 376 N CB -0.562 37.929 38.487 0.006 0.000 0.977 376 N HN 0.385 nan 8.380 nan 0.000 0.434 377 S N -1.498 114.227 115.700 0.042 0.000 2.559 377 S HA 0.238 4.690 4.470 -0.030 0.000 0.226 377 S C 0.330 174.981 174.600 0.085 0.000 1.000 377 S CA -0.838 57.396 58.200 0.057 0.000 0.948 377 S CB -0.419 62.811 63.200 0.051 0.000 0.870 377 S HN 0.273 nan 8.310 nan 0.000 0.497 378 L N 4.124 125.409 121.223 0.103 0.000 2.513 378 L HA 0.485 4.807 4.340 -0.030 0.000 0.272 378 L C -0.095 176.898 176.870 0.206 0.000 1.187 378 L CA 1.015 55.952 54.840 0.161 0.000 0.895 378 L CB 0.407 42.577 42.059 0.183 0.000 1.147 378 L HN 0.435 nan 8.230 nan 0.000 0.483 379 T N 2.740 117.436 114.554 0.236 0.000 2.912 379 T HA 0.774 5.106 4.350 -0.030 0.000 0.299 379 T C -0.880 174.004 174.700 0.307 0.000 1.052 379 T CA -0.409 61.797 62.100 0.178 0.000 0.996 379 T CB 1.481 70.409 68.868 0.100 0.000 1.070 379 T HN 0.824 nan 8.240 nan 0.000 0.465 380 Y N -0.224 120.114 120.300 0.064 0.000 2.687 380 Y HA 0.690 5.222 4.550 -0.030 0.000 0.338 380 Y C -1.848 174.089 175.900 0.061 0.000 1.189 380 Y CA -1.627 56.513 58.100 0.068 0.000 1.097 380 Y CB 1.345 39.844 38.460 0.065 0.000 1.342 380 Y HN 0.656 nan 8.280 nan 0.000 0.461 381 M N 3.457 123.160 119.600 0.172 0.000 2.085 381 M HA 0.383 4.845 4.480 -0.030 0.000 0.309 381 M C -1.271 175.136 176.300 0.179 0.000 0.947 381 M CA -0.773 54.578 55.300 0.087 0.000 0.918 381 M CB 1.690 34.331 32.600 0.069 0.000 1.504 381 M HN 0.665 nan 8.290 nan 0.000 0.420 382 V N 5.736 125.754 119.914 0.175 0.000 2.521 382 V HA 0.056 4.158 4.120 -0.030 0.000 0.286 382 V C 1.323 177.488 176.094 0.117 0.000 1.034 382 V CA 0.264 62.676 62.300 0.188 0.000 1.045 382 V CB 0.652 32.586 31.823 0.185 0.000 0.974 382 V HN 0.813 nan 8.190 nan 0.000 0.480 383 L N 3.247 124.538 121.223 0.114 0.000 2.463 383 L HA 0.412 4.734 4.340 -0.030 0.000 0.219 383 L C 0.833 177.747 176.870 0.074 0.000 1.088 383 L CA 0.505 55.397 54.840 0.087 0.000 0.849 383 L CB 0.249 42.362 42.059 0.090 0.000 1.012 383 L HN 0.796 nan 8.230 nan 0.000 0.468 384 E N -0.216 120.033 120.200 0.081 0.000 2.400 384 E HA 0.337 4.669 4.350 -0.030 0.000 0.285 384 E C -1.876 174.763 176.600 0.066 0.000 1.005 384 E CA -0.448 55.989 56.400 0.062 0.000 0.816 384 E CB 2.443 32.177 29.700 0.056 0.000 1.220 384 E HN -0.239 nan 8.360 nan 0.000 0.426 385 V N 3.679 123.618 119.914 0.041 0.000 2.409 385 V HA 0.379 4.480 4.120 -0.030 0.000 0.291 385 V C -0.656 175.422 176.094 -0.026 0.000 1.020 385 V CA -0.554 61.768 62.300 0.036 0.000 0.848 385 V CB 1.563 33.413 31.823 0.046 0.000 0.990 385 V HN 0.621 nan 8.190 nan 0.000 0.430 386 Q N 4.722 124.490 119.800 -0.053 0.000 2.333 386 Q HA 0.590 4.911 4.340 -0.030 0.000 0.267 386 Q C -0.891 174.947 176.000 -0.270 0.000 1.012 386 Q CA -0.874 54.804 55.803 -0.207 0.000 0.824 386 Q CB 2.607 31.207 28.738 -0.229 0.000 1.290 386 Q HN 0.493 nan 8.270 nan 0.000 0.449 387 R N 2.756 123.042 120.500 -0.356 0.000 2.275 387 R HA 0.349 4.671 4.340 -0.030 0.000 0.326 387 R C -1.093 174.957 176.300 -0.416 0.000 0.973 387 R CA -0.359 55.565 56.100 -0.295 0.000 0.854 387 R CB 0.458 30.651 30.300 -0.178 0.000 1.156 387 R HN 0.593 nan 8.270 nan 0.000 0.487 388 Y N 2.780 122.848 120.300 -0.385 0.000 2.432 388 Y HA 0.253 4.784 4.550 -0.030 0.000 0.322 388 Y C -0.922 174.833 175.900 -0.242 0.000 1.246 388 Y CA -2.071 55.806 58.100 -0.372 0.000 1.268 388 Y CB 0.900 38.952 38.460 -0.680 0.000 1.276 388 Y HN 0.336 nan 8.280 nan 0.000 0.499 389 P HA -0.124 nan 4.420 nan 0.000 0.220 389 P C 0.697 178.021 177.300 0.039 0.000 1.148 389 P CA 1.641 64.750 63.100 0.016 0.000 0.803 389 P CB 0.462 32.175 31.700 0.022 0.000 0.782 390 L N -2.484 118.819 121.223 0.133 0.000 2.693 390 L HA 0.219 4.541 4.340 -0.030 0.000 0.235 390 L C 0.405 177.613 176.870 0.563 0.000 1.127 390 L CA -0.276 54.747 54.840 0.305 0.000 0.914 390 L CB -0.005 42.287 42.059 0.389 0.000 1.193 390 L HN 0.043 nan 8.230 nan 0.000 0.502 391 Y N -4.489 115.916 120.300 0.176 0.000 2.765 391 Y HA 0.399 4.931 4.550 -0.030 0.000 0.350 391 Y C -1.058 174.875 175.900 0.055 0.000 1.196 391 Y CA -1.326 56.831 58.100 0.096 0.000 1.119 391 Y CB 0.518 39.025 38.460 0.077 0.000 1.368 391 Y HN -0.334 nan 8.280 nan 0.000 0.463 392 T N 2.858 117.390 114.554 -0.037 0.000 2.771 392 T HA 0.385 4.717 4.350 -0.030 0.000 0.281 392 T C -1.030 173.734 174.700 0.105 0.000 0.982 392 T CA -0.806 61.240 62.100 -0.089 0.000 0.978 392 T CB 0.984 69.729 68.868 -0.205 0.000 0.930 392 T HN 0.617 nan 8.240 nan 0.000 0.447 393 K N 4.466 124.935 120.400 0.114 0.000 2.367 393 K HA 0.486 4.788 4.320 -0.030 0.000 0.263 393 K C -0.959 175.713 176.600 0.121 0.000 1.000 393 K CA -0.593 55.795 56.287 0.168 0.000 0.891 393 K CB 0.477 33.132 32.500 0.257 0.000 1.117 393 K HN 0.572 nan 8.250 nan 0.000 0.443 394 I N 3.988 124.637 120.570 0.132 0.000 2.328 394 I HA 0.138 4.290 4.170 -0.030 0.000 0.287 394 I C -0.156 176.036 176.117 0.125 0.000 1.012 394 I CA -0.642 60.736 61.300 0.130 0.000 1.195 394 I CB 1.804 39.895 38.000 0.152 0.000 1.350 394 I HN 0.491 nan 8.210 nan 0.000 0.464 395 T N 6.687 121.316 114.554 0.125 0.000 2.743 395 T HA 0.436 4.768 4.350 -0.030 0.000 0.293 395 T C -0.006 174.776 174.700 0.137 0.000 0.945 395 T CA -0.435 61.747 62.100 0.136 0.000 1.030 395 T CB 0.917 69.865 68.868 0.132 0.000 0.912 395 T HN 0.437 nan 8.240 nan 0.000 0.483 396 V N 0.736 120.733 119.914 0.138 0.000 2.914 396 V HA 0.683 4.784 4.120 -0.030 0.000 0.314 396 V C -0.735 175.449 176.094 0.150 0.000 1.084 396 V CA -1.193 61.201 62.300 0.156 0.000 0.963 396 V CB 2.334 34.249 31.823 0.152 0.000 1.025 396 V HN 0.677 nan 8.190 nan 0.000 0.432 397 D N 2.985 123.487 120.400 0.169 0.000 2.373 397 D HA 0.367 4.989 4.640 -0.030 0.000 0.227 397 D C 0.599 177.014 176.300 0.192 0.000 1.091 397 D CA -0.454 53.641 54.000 0.158 0.000 0.840 397 D CB 1.571 42.450 40.800 0.133 0.000 1.060 397 D HN 0.799 nan 8.370 nan 0.000 0.502 398 I N 1.156 121.841 120.570 0.191 0.000 3.891 398 I HA 0.445 4.597 4.170 -0.030 0.000 0.331 398 I C 0.960 177.270 176.117 0.322 0.000 1.406 398 I CA -0.410 61.022 61.300 0.220 0.000 1.139 398 I CB -0.042 38.021 38.000 0.106 0.000 1.056 398 I HN 0.458 nan 8.210 nan 0.000 0.399 399 G N 2.130 111.084 108.800 0.256 0.000 2.642 399 G HA2 -0.206 3.736 3.960 -0.030 0.000 0.231 399 G HA3 -0.206 3.736 3.960 -0.030 0.000 0.231 399 G C -0.117 174.893 174.900 0.183 0.000 1.338 399 G CA -0.046 45.178 45.100 0.207 0.000 0.883 399 G HN 0.766 nan 8.290 nan 0.000 0.570 400 T N -1.071 113.435 114.554 -0.081 0.000 2.930 400 T HA 0.802 5.133 4.350 -0.030 0.000 0.290 400 T C -2.613 171.486 174.700 -1.001 0.000 1.052 400 T CA -0.715 61.091 62.100 -0.489 0.000 1.017 400 T CB 2.490 71.191 68.868 -0.279 0.000 1.137 400 T HN 0.867 nan 8.240 nan 0.000 0.511 401 P HA 0.165 nan 4.420 nan 0.000 0.265 401 P C -0.127 176.795 177.300 -0.630 0.000 1.193 401 P CA -0.065 62.080 63.100 -1.591 0.000 0.765 401 P CB 0.485 31.467 31.700 -1.197 0.000 0.823 402 S N 0.000 115.480 115.700 -0.366 0.000 2.498 402 S HA 0.000 4.452 4.470 -0.030 0.000 0.327 402 S CA 0.000 58.101 58.200 -0.165 0.000 1.107 402 S CB 0.000 63.170 63.200 -0.049 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517