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 2p9n_1_B DATA FIRST_RESID 141 DATA SEQUENCE QAVLTLYAQG LLTGVVVDSG DGVTHICPVY EGFSLPHLTR RLDIAGRDIT DATA SEQUENCE RYLIKLLLLR GYAFNHSADF ETVRMIKEKL CYVGYNIEQE QKLALETTVL DATA SEQUENCE VESYTLPDGR IIKVGGERFE APEALFQPHL INVEGVGVAE LLFNTIQAAD DATA SEQUENCE IDTRSEFYKH IVLSGGSTMY PGLPSRLERE LKQLYLERVL KGDVEKLSKF DATA SEQUENCE KIR 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 141 Q HA 0.000 nan 4.340 nan 0.000 0.214 141 Q C 0.000 175.958 176.000 -0.070 0.000 1.003 141 Q CA 0.000 55.770 55.803 -0.055 0.000 1.022 141 Q CB 0.000 28.684 28.738 -0.091 0.000 1.108 142 A N 2.444 125.197 122.820 -0.112 0.000 2.015 142 A HA 0.238 4.559 4.320 0.001 0.000 0.219 142 A C 2.329 179.841 177.584 -0.121 0.000 1.163 142 A CA 2.182 54.153 52.037 -0.110 0.000 0.646 142 A CB -1.058 17.860 19.000 -0.136 0.000 0.806 142 A HN 0.360 nan 8.150 nan 0.000 0.448 143 V N -0.120 119.692 119.914 -0.170 0.000 2.221 143 V HA -0.061 4.060 4.120 0.001 0.000 0.244 143 V C 2.965 179.037 176.094 -0.037 0.000 1.043 143 V CA 3.877 66.063 62.300 -0.189 0.000 0.996 143 V CB -1.514 30.236 31.823 -0.121 0.000 0.636 143 V HN 0.886 nan 8.190 nan 0.000 0.454 144 L N -0.344 120.889 121.223 0.016 0.000 2.089 144 L HA -0.103 4.238 4.340 0.001 0.000 0.213 144 L C 2.839 179.717 176.870 0.012 0.000 1.079 144 L CA 4.703 59.561 54.840 0.030 0.000 0.758 144 L CB -2.437 39.641 42.059 0.031 0.000 0.891 144 L HN 0.992 nan 8.230 nan 0.000 0.433 145 T N -1.021 113.530 114.554 -0.006 0.000 2.474 145 T HA 0.031 4.382 4.350 0.001 0.000 0.254 145 T C 2.419 177.125 174.700 0.010 0.000 1.191 145 T CA 3.606 65.705 62.100 -0.003 0.000 1.231 145 T CB -1.031 67.826 68.868 -0.017 0.000 0.865 145 T HN 1.490 nan 8.240 nan 0.000 0.398 146 L N 0.700 121.925 121.223 0.004 0.000 2.129 146 L HA 0.212 4.553 4.340 0.001 0.000 0.212 146 L C 3.010 179.902 176.870 0.036 0.000 1.087 146 L CA 3.290 58.148 54.840 0.030 0.000 0.757 146 L CB -2.679 39.396 42.059 0.027 0.000 0.896 146 L HN 0.948 nan 8.230 nan 0.000 0.434 147 Y N -1.416 118.897 120.300 0.021 0.000 2.169 147 Y HA 0.152 4.703 4.550 0.001 0.000 0.219 147 Y C 2.768 178.689 175.900 0.035 0.000 0.994 147 Y CA 1.519 59.638 58.100 0.031 0.000 0.986 147 Y CB -1.510 36.973 38.460 0.039 0.000 0.961 147 Y HN 0.853 nan 8.280 nan 0.000 0.518 148 A N 0.820 123.659 122.820 0.033 0.000 2.081 148 A HA 0.353 4.674 4.320 0.001 0.000 0.213 148 A C 1.616 179.218 177.584 0.030 0.000 1.374 148 A CA 1.236 53.291 52.037 0.030 0.000 1.203 148 A CB -1.781 17.235 19.000 0.027 0.000 0.786 148 A HN 1.478 nan 8.150 nan 0.000 0.535 149 Q N -0.935 118.887 119.800 0.037 0.000 2.320 149 Q HA 0.405 4.746 4.340 0.001 0.000 0.201 149 Q C 1.397 177.426 176.000 0.048 0.000 0.910 149 Q CA 1.024 56.852 55.803 0.041 0.000 0.946 149 Q CB -0.894 27.874 28.738 0.050 0.000 1.062 149 Q HN 2.081 nan 8.270 nan 0.000 0.503 150 G N -2.722 106.105 108.800 0.044 0.000 2.176 150 G HA2 0.230 4.191 3.960 0.001 0.000 0.252 150 G HA3 0.230 4.191 3.960 0.001 0.000 0.252 150 G C 0.259 175.197 174.900 0.064 0.000 1.024 150 G CA 0.481 45.608 45.100 0.046 0.000 0.755 150 G HN 1.816 nan 8.290 nan 0.000 0.507 151 L N -3.186 118.080 121.223 0.073 0.000 2.506 151 L HA 1.066 5.407 4.340 0.001 0.000 0.257 151 L C 0.663 177.566 176.870 0.055 0.000 0.964 151 L CA -0.307 54.592 54.840 0.098 0.000 0.836 151 L CB 1.333 43.510 42.059 0.198 0.000 1.384 151 L HN 1.739 nan 8.230 nan 0.000 0.410 152 L N 0.039 121.269 121.223 0.012 0.000 3.358 152 L HA 0.786 5.127 4.340 0.001 0.000 0.301 152 L C 0.560 177.421 176.870 -0.015 0.000 1.276 152 L CA 0.673 55.513 54.840 0.000 0.000 1.028 152 L CB -0.360 41.690 42.059 -0.014 0.000 1.421 152 L HN 0.947 nan 8.230 nan 0.000 0.604 153 T N -0.169 114.377 114.554 -0.012 0.000 3.706 153 T HA 0.601 4.951 4.350 0.001 0.000 0.292 153 T C 0.184 174.952 174.700 0.112 0.000 0.693 153 T CA 0.162 62.290 62.100 0.048 0.000 1.126 153 T CB 0.609 69.444 68.868 -0.056 0.000 1.043 153 T HN 1.067 nan 8.240 nan 0.000 0.501 154 G N 0.802 109.780 108.800 0.296 0.000 2.846 154 G HA2 0.739 4.700 3.960 0.001 0.000 0.299 154 G HA3 0.739 4.700 3.960 0.001 0.000 0.299 154 G C -1.714 173.350 174.900 0.274 0.000 1.242 154 G CA -0.550 44.807 45.100 0.429 0.000 0.800 154 G HN 0.516 nan 8.290 nan 0.000 0.538 155 V N 0.131 120.133 119.914 0.147 0.000 2.540 155 V HA 0.599 4.720 4.120 0.001 0.000 0.302 155 V C -0.425 175.676 176.094 0.012 0.000 1.035 155 V CA -0.725 61.548 62.300 -0.046 0.000 0.873 155 V CB 1.567 33.304 31.823 -0.143 0.000 0.992 155 V HN 0.532 nan 8.190 nan 0.000 0.428 156 V N 4.986 124.884 119.914 -0.026 0.000 2.370 156 V HA 0.364 4.485 4.120 0.001 0.000 0.279 156 V C -0.079 176.015 176.094 -0.000 0.000 1.029 156 V CA -0.523 61.776 62.300 -0.002 0.000 0.870 156 V CB 1.833 33.644 31.823 -0.020 0.000 0.984 156 V HN 0.648 nan 8.190 nan 0.000 0.451 157 V N 4.682 124.611 119.914 0.024 0.000 2.320 157 V HA 0.313 4.434 4.120 0.001 0.000 0.265 157 V C 0.103 176.220 176.094 0.038 0.000 1.048 157 V CA -0.318 62.000 62.300 0.030 0.000 0.865 157 V CB 1.059 32.907 31.823 0.041 0.000 1.043 157 V HN 0.880 nan 8.190 nan 0.000 0.474 158 D N 3.620 124.051 120.400 0.052 0.000 2.441 158 D HA 0.298 4.939 4.640 0.001 0.000 0.231 158 D C -0.784 175.572 176.300 0.094 0.000 1.073 158 D CA 0.044 54.078 54.000 0.057 0.000 0.850 158 D CB 1.739 42.554 40.800 0.025 0.000 1.062 158 D HN 0.484 nan 8.370 nan 0.000 0.524 159 S N 2.537 118.275 115.700 0.065 0.000 2.707 159 S HA 0.670 5.141 4.470 0.001 0.000 0.312 159 S C 0.077 174.707 174.600 0.050 0.000 1.116 159 S CA -0.533 57.706 58.200 0.064 0.000 1.078 159 S CB 1.109 64.340 63.200 0.052 0.000 0.997 159 S HN 0.550 nan 8.310 nan 0.000 0.477 160 G N 1.415 110.249 108.800 0.056 0.000 2.940 160 G HA2 0.290 4.251 3.960 0.001 0.000 0.164 160 G HA3 0.290 4.251 3.960 0.001 0.000 0.164 160 G C -0.405 174.521 174.900 0.044 0.000 1.326 160 G CA -0.318 44.804 45.100 0.038 0.000 1.020 160 G HN 0.627 nan 8.290 nan 0.000 0.586 161 D N -0.042 120.383 120.400 0.043 0.000 3.060 161 D HA 0.339 4.980 4.640 0.001 0.000 0.245 161 D C 1.003 177.340 176.300 0.063 0.000 1.274 161 D CA 0.589 54.624 54.000 0.058 0.000 0.864 161 D CB -0.258 40.576 40.800 0.058 0.000 1.073 161 D HN 0.520 nan 8.370 nan 0.000 0.473 162 G N -0.811 108.024 108.800 0.059 0.000 4.103 162 G HA2 0.046 4.007 3.960 0.001 0.000 0.163 162 G HA3 0.046 4.007 3.960 0.001 0.000 0.163 162 G C -0.372 174.552 174.900 0.040 0.000 0.840 162 G CA 0.383 45.513 45.100 0.051 0.000 0.905 162 G HN 0.300 nan 8.290 nan 0.000 0.377 163 V N 1.265 121.211 119.914 0.053 0.000 3.000 163 V HA 0.705 4.826 4.120 0.001 0.000 0.300 163 V C -1.396 174.719 176.094 0.035 0.000 1.251 163 V CA -0.099 62.212 62.300 0.018 0.000 0.972 163 V CB 2.091 33.935 31.823 0.034 0.000 1.065 163 V HN 0.210 nan 8.190 nan 0.000 0.431 164 T N 5.121 119.620 114.554 -0.092 0.000 2.859 164 T HA 0.779 5.130 4.350 0.001 0.000 0.281 164 T C -1.207 173.351 174.700 -0.236 0.000 1.005 164 T CA -0.143 61.925 62.100 -0.055 0.000 1.025 164 T CB 0.985 69.814 68.868 -0.065 0.000 0.977 164 T HN 0.830 nan 8.240 nan 0.000 0.458 165 H N 0.424 119.472 119.070 -0.035 0.000 2.865 165 H HA 0.613 5.170 4.556 0.001 0.000 0.372 165 H C -0.645 174.651 175.328 -0.053 0.000 1.173 165 H CA -0.872 55.149 56.048 -0.045 0.000 1.147 165 H CB 1.332 31.067 29.762 -0.046 0.000 1.805 165 H HN 0.413 nan 8.280 nan 0.000 0.553 166 I N 1.996 122.601 120.570 0.057 0.000 2.466 166 I HA 0.236 4.407 4.170 0.001 0.000 0.279 166 I C -0.706 175.378 176.117 -0.055 0.000 1.033 166 I CA -0.477 60.814 61.300 -0.015 0.000 1.123 166 I CB 0.727 38.700 38.000 -0.045 0.000 1.237 166 I HN 0.470 nan 8.210 nan 0.000 0.460 167 C N 6.756 126.012 119.300 -0.073 0.000 2.203 167 C HA 0.421 4.882 4.460 0.001 0.000 0.325 167 C C -2.205 172.668 174.990 -0.196 0.000 1.156 167 C CA -1.746 57.195 59.018 -0.128 0.000 1.597 167 C CB -0.327 27.340 27.740 -0.120 0.000 2.148 167 C HN 0.404 nan 8.230 nan 0.000 0.472 168 P HA 0.429 nan 4.420 nan 0.000 0.277 168 P C -0.729 176.453 177.300 -0.196 0.000 1.240 168 P CA -0.057 62.781 63.100 -0.437 0.000 0.798 168 P CB 0.812 32.172 31.700 -0.567 0.000 0.979 169 V N 3.254 123.175 119.914 0.011 0.000 2.610 169 V HA 0.256 4.376 4.120 0.001 0.000 0.298 169 V C -1.237 175.085 176.094 0.380 0.000 1.067 169 V CA -0.531 61.836 62.300 0.113 0.000 0.894 169 V CB 1.265 33.095 31.823 0.012 0.000 1.015 169 V HN 0.408 nan 8.190 nan 0.000 0.432 170 Y N 3.882 124.281 120.300 0.165 0.000 2.387 170 Y HA 0.411 4.962 4.550 0.001 0.000 0.336 170 Y C 1.000 176.935 175.900 0.058 0.000 1.067 170 Y CA -1.700 56.468 58.100 0.113 0.000 1.114 170 Y CB 1.465 39.991 38.460 0.111 0.000 1.208 170 Y HN 0.938 nan 8.280 nan 0.000 0.458 171 E N 3.352 123.156 120.200 -0.659 0.000 0.808 171 E HA -0.060 4.291 4.350 0.001 0.000 0.262 171 E C 0.678 177.148 176.600 -0.217 0.000 0.578 171 E CA 0.958 57.053 56.400 -0.508 0.000 0.872 171 E CB -1.342 27.901 29.700 -0.762 0.000 0.868 171 E HN 1.012 nan 8.360 nan 0.000 0.288 172 G N 2.460 111.220 108.800 -0.068 0.000 1.819 172 G HA2 -0.213 3.748 3.960 0.001 0.000 0.217 172 G HA3 -0.213 3.748 3.960 0.001 0.000 0.217 172 G C -0.476 174.525 174.900 0.168 0.000 1.982 172 G CA -0.276 44.850 45.100 0.042 0.000 1.468 172 G HN 0.421 nan 8.290 nan 0.000 0.474 173 F N 2.203 122.157 119.950 0.006 0.000 2.561 173 F HA 0.791 5.318 4.527 0.001 0.000 0.384 173 F C 1.046 176.881 175.800 0.058 0.000 1.131 173 F CA 0.018 58.034 58.000 0.027 0.000 1.133 173 F CB 1.665 40.680 39.000 0.025 0.000 1.506 173 F HN 0.762 nan 8.300 nan 0.000 0.499 174 S N 1.005 116.435 115.700 -0.449 0.000 2.722 174 S HA 0.684 5.154 4.470 0.001 0.000 0.292 174 S C -0.940 173.625 174.600 -0.059 0.000 1.135 174 S CA -0.754 57.277 58.200 -0.281 0.000 1.003 174 S CB 1.131 64.030 63.200 -0.503 0.000 1.067 174 S HN 0.556 nan 8.310 nan 0.000 0.546 175 L N -0.955 120.185 121.223 -0.138 0.000 2.371 175 L HA 0.473 4.813 4.340 0.001 0.000 0.262 175 L C -2.467 174.075 176.870 -0.546 0.000 1.054 175 L CA -2.186 52.460 54.840 -0.324 0.000 0.924 175 L CB 0.548 42.325 42.059 -0.469 0.000 1.295 175 L HN 0.363 nan 8.230 nan 0.000 0.441 176 P HA -0.251 nan 4.420 nan 0.000 0.218 176 P C 1.253 178.483 177.300 -0.117 0.000 1.154 176 P CA 2.254 65.290 63.100 -0.107 0.000 0.872 176 P CB -0.046 31.681 31.700 0.044 0.000 0.790 177 H N -1.769 117.311 119.070 0.016 0.000 2.400 177 H HA -0.150 4.407 4.556 0.002 0.000 0.295 177 H C 1.774 177.093 175.328 -0.014 0.000 1.118 177 H CA 1.152 57.203 56.048 0.004 0.000 1.256 177 H CB -1.511 28.256 29.762 0.008 0.000 1.365 177 H HN 0.155 nan 8.280 nan 0.000 0.502 178 L N 0.347 121.463 121.223 -0.179 0.000 2.168 178 L HA 0.022 4.363 4.340 0.001 0.000 0.203 178 L C 0.655 177.457 176.870 -0.113 0.000 1.078 178 L CA 0.335 55.107 54.840 -0.114 0.000 0.780 178 L CB -0.206 41.752 42.059 -0.169 0.000 0.939 178 L HN 0.180 nan 8.230 nan 0.000 0.451 179 T N 2.477 116.946 114.554 -0.142 0.000 2.765 179 T HA -0.043 4.308 4.350 0.001 0.000 0.275 179 T C 0.308 174.982 174.700 -0.044 0.000 1.007 179 T CA 0.682 62.727 62.100 -0.092 0.000 1.175 179 T CB -0.121 68.701 68.868 -0.076 0.000 0.993 179 T HN 0.197 nan 8.240 nan 0.000 0.510 180 R N 2.367 122.842 120.500 -0.043 0.000 2.873 180 R HA 0.691 5.032 4.340 0.001 0.000 0.264 180 R C 0.095 176.354 176.300 -0.068 0.000 1.026 180 R CA -1.024 55.049 56.100 -0.045 0.000 1.002 180 R CB 1.804 32.073 30.300 -0.052 0.000 1.174 180 R HN 0.476 nan 8.270 nan 0.000 0.488 181 R N 0.776 121.207 120.500 -0.115 0.000 2.803 181 R HA 0.504 4.845 4.340 0.001 0.000 0.276 181 R C -1.148 175.041 176.300 -0.185 0.000 0.978 181 R CA -0.880 55.074 56.100 -0.243 0.000 0.939 181 R CB 1.766 31.887 30.300 -0.299 0.000 1.179 181 R HN 0.309 nan 8.270 nan 0.000 0.472 182 L N 1.995 123.087 121.223 -0.218 0.000 2.349 182 L HA 0.326 4.667 4.340 0.001 0.000 0.278 182 L C -0.913 175.873 176.870 -0.141 0.000 0.996 182 L CA -0.607 54.145 54.840 -0.146 0.000 0.825 182 L CB 1.934 43.916 42.059 -0.130 0.000 1.243 182 L HN 0.617 nan 8.230 nan 0.000 0.412 183 D N 5.086 125.425 120.400 -0.102 0.000 2.845 183 D HA 0.312 4.953 4.640 0.001 0.000 0.235 183 D C -0.611 175.652 176.300 -0.062 0.000 1.158 183 D CA 0.350 54.303 54.000 -0.078 0.000 0.990 183 D CB -0.013 40.751 40.800 -0.060 0.000 1.094 183 D HN 0.152 nan 8.370 nan 0.000 0.486 184 I N 0.078 120.610 120.570 -0.064 0.000 2.675 184 I HA 0.584 4.755 4.170 0.001 0.000 0.284 184 I C -1.534 174.566 176.117 -0.029 0.000 1.285 184 I CA -0.381 60.890 61.300 -0.048 0.000 1.079 184 I CB 0.551 38.506 38.000 -0.075 0.000 1.318 184 I HN 0.095 nan 8.210 nan 0.000 0.439 185 A N 4.909 127.736 122.820 0.012 0.000 3.201 185 A HA 0.822 5.143 4.320 0.001 0.000 0.303 185 A C 1.070 178.706 177.584 0.086 0.000 1.173 185 A CA -0.138 51.926 52.037 0.045 0.000 0.621 185 A CB -0.423 18.599 19.000 0.037 0.000 1.468 185 A HN 1.459 nan 8.150 nan 0.000 0.632 186 G N 0.208 109.066 108.800 0.096 0.000 2.864 186 G HA2 -0.369 3.592 3.960 0.001 0.000 0.250 186 G HA3 -0.369 3.592 3.960 0.001 0.000 0.250 186 G C 1.391 176.374 174.900 0.138 0.000 1.154 186 G CA 2.006 47.171 45.100 0.108 0.000 0.755 186 G HN 0.848 nan 8.290 nan 0.000 0.697 187 R N 0.220 120.819 120.500 0.165 0.000 2.096 187 R HA -0.099 4.241 4.340 0.001 0.000 0.240 187 R C 2.404 178.849 176.300 0.241 0.000 1.139 187 R CA 1.674 57.939 56.100 0.275 0.000 0.952 187 R CB -0.519 29.905 30.300 0.207 0.000 0.854 187 R HN 0.478 nan 8.270 nan 0.000 0.436 188 D N 0.648 121.140 120.400 0.153 0.000 2.116 188 D HA -0.189 4.452 4.640 0.001 0.000 0.193 188 D C 2.007 178.392 176.300 0.142 0.000 0.998 188 D CA 1.383 55.457 54.000 0.124 0.000 0.836 188 D CB -0.216 40.617 40.800 0.055 0.000 0.951 188 D HN 0.267 nan 8.370 nan 0.000 0.449 189 I N 1.156 121.805 120.570 0.131 0.000 2.127 189 I HA -0.254 3.917 4.170 0.001 0.000 0.241 189 I C 2.516 178.689 176.117 0.094 0.000 1.075 189 I CA 1.180 62.563 61.300 0.139 0.000 1.334 189 I CB -0.617 37.473 38.000 0.150 0.000 1.040 189 I HN -0.025 nan 8.210 nan 0.000 0.405 190 T N 0.259 114.835 114.554 0.036 0.000 2.720 190 T HA -0.250 4.101 4.350 0.001 0.000 0.268 190 T C 1.971 176.612 174.700 -0.099 0.000 1.037 190 T CA 1.558 63.569 62.100 -0.149 0.000 1.144 190 T CB -0.336 68.319 68.868 -0.355 0.000 0.864 190 T HN 0.288 nan 8.240 nan 0.000 0.444 191 R N -0.383 120.197 120.500 0.132 0.000 2.088 191 R HA -0.159 4.182 4.340 0.001 0.000 0.232 191 R C 2.325 178.752 176.300 0.213 0.000 1.136 191 R CA 1.610 57.868 56.100 0.263 0.000 0.926 191 R CB -0.619 29.870 30.300 0.316 0.000 0.837 191 R HN 0.350 nan 8.270 nan 0.000 0.429 192 Y N 1.139 121.459 120.300 0.033 0.000 2.151 192 Y HA -0.266 4.285 4.550 0.001 0.000 0.284 192 Y C 1.898 177.776 175.900 -0.037 0.000 1.166 192 Y CA 1.574 59.670 58.100 -0.005 0.000 1.163 192 Y CB -0.690 37.751 38.460 -0.031 0.000 0.974 192 Y HN 0.207 nan 8.280 nan 0.000 0.511 193 L N 0.295 121.451 121.223 -0.112 0.000 2.012 193 L HA -0.223 4.118 4.340 0.001 0.000 0.210 193 L C 2.406 179.174 176.870 -0.170 0.000 1.073 193 L CA 1.714 56.403 54.840 -0.251 0.000 0.748 193 L CB -1.147 40.768 42.059 -0.239 0.000 0.891 193 L HN 0.323 nan 8.230 nan 0.000 0.431 194 I N -0.309 120.201 120.570 -0.101 0.000 2.113 194 I HA -0.425 3.746 4.170 0.001 0.000 0.242 194 I C 2.648 178.808 176.117 0.073 0.000 1.064 194 I CA 2.073 63.367 61.300 -0.011 0.000 1.320 194 I CB -0.470 37.569 38.000 0.065 0.000 1.028 194 I HN 0.383 nan 8.210 nan 0.000 0.406 195 K N 1.255 121.706 120.400 0.086 0.000 2.032 195 K HA -0.216 4.104 4.320 0.001 0.000 0.209 195 K C 2.183 178.796 176.600 0.022 0.000 1.048 195 K CA 1.630 57.975 56.287 0.096 0.000 0.927 195 K CB -0.194 32.410 32.500 0.174 0.000 0.712 195 K HN 0.277 nan 8.250 nan 0.000 0.441 196 L N 0.952 122.110 121.223 -0.108 0.000 2.012 196 L HA -0.210 4.131 4.340 0.001 0.000 0.210 196 L C 2.504 179.343 176.870 -0.052 0.000 1.073 196 L CA 1.145 55.883 54.840 -0.169 0.000 0.748 196 L CB -0.429 41.396 42.059 -0.391 0.000 0.891 196 L HN 0.252 nan 8.230 nan 0.000 0.431 197 L N -0.542 120.688 121.223 0.012 0.000 2.265 197 L HA -0.206 4.135 4.340 0.001 0.000 0.215 197 L C 2.483 179.485 176.870 0.220 0.000 1.117 197 L CA 0.377 55.326 54.840 0.181 0.000 0.782 197 L CB -0.319 41.906 42.059 0.277 0.000 0.914 197 L HN 0.304 nan 8.230 nan 0.000 0.441 198 L N 0.130 121.441 121.223 0.147 0.000 2.005 198 L HA -0.169 4.172 4.340 0.001 0.000 0.207 198 L C 2.220 179.103 176.870 0.021 0.000 1.072 198 L CA 1.767 56.668 54.840 0.102 0.000 0.744 198 L CB -0.549 41.566 42.059 0.093 0.000 0.895 198 L HN 0.093 nan 8.230 nan 0.000 0.433 199 L N -0.460 120.768 121.223 0.009 0.000 2.349 199 L HA -0.144 4.197 4.340 0.001 0.000 0.220 199 L C 2.547 179.381 176.870 -0.060 0.000 1.130 199 L CA 0.661 55.487 54.840 -0.022 0.000 0.791 199 L CB -0.726 41.323 42.059 -0.016 0.000 0.918 199 L HN 0.313 nan 8.230 nan 0.000 0.444 200 R N 0.157 120.617 120.500 -0.067 0.000 2.240 200 R HA 0.040 4.381 4.340 0.001 0.000 0.203 200 R C 1.311 177.399 176.300 -0.353 0.000 1.011 200 R CA 0.912 56.927 56.100 -0.141 0.000 1.007 200 R CB 0.291 30.570 30.300 -0.035 0.000 0.911 200 R HN 0.495 nan 8.270 nan 0.000 0.468 201 G N -0.318 108.281 108.800 -0.335 0.000 2.183 201 G HA2 -0.202 3.759 3.960 0.001 0.000 0.168 201 G HA3 -0.202 3.759 3.960 0.001 0.000 0.168 201 G C -0.675 173.930 174.900 -0.492 0.000 1.008 201 G CA -0.571 44.276 45.100 -0.421 0.000 0.677 201 G HN 0.190 nan 8.290 nan 0.000 0.498 202 Y N 0.880 121.138 120.300 -0.070 0.000 2.402 202 Y HA 0.683 5.234 4.550 0.002 0.000 0.332 202 Y C 0.514 176.281 175.900 -0.221 0.000 0.960 202 Y CA -1.026 56.950 58.100 -0.206 0.000 1.228 202 Y CB 1.734 40.102 38.460 -0.153 0.000 1.120 202 Y HN 0.424 nan 8.280 nan 0.000 0.491 203 A N 5.181 127.919 122.820 -0.137 0.000 2.621 203 A HA 0.568 4.889 4.320 0.001 0.000 0.329 203 A C -0.884 176.624 177.584 -0.127 0.000 1.458 203 A CA -0.326 51.669 52.037 -0.070 0.000 1.052 203 A CB -0.858 18.117 19.000 -0.041 0.000 1.142 203 A HN 0.565 nan 8.150 nan 0.000 0.523 204 F N 0.846 120.842 119.950 0.077 0.000 2.377 204 F HA 0.332 4.860 4.527 0.001 0.000 0.328 204 F C 0.823 176.667 175.800 0.075 0.000 1.094 204 F CA -0.356 57.679 58.000 0.060 0.000 1.093 204 F CB 1.201 40.220 39.000 0.031 0.000 1.214 204 F HN 0.618 nan 8.300 nan 0.000 0.518 205 N N 0.528 119.396 118.700 0.280 0.000 2.455 205 N HA 0.048 4.789 4.740 0.001 0.000 0.280 205 N C 1.122 176.774 175.510 0.237 0.000 1.055 205 N CA -0.152 53.025 53.050 0.212 0.000 0.961 205 N CB 0.540 39.120 38.487 0.155 0.000 1.121 205 N HN 0.643 nan 8.380 nan 0.000 0.476 206 H N 2.295 121.459 119.070 0.156 0.000 2.353 206 H HA -0.119 4.438 4.556 0.002 0.000 0.298 206 H C 0.645 176.089 175.328 0.194 0.000 1.103 206 H CA 2.217 58.374 56.048 0.182 0.000 1.293 206 H CB 0.427 30.268 29.762 0.132 0.000 1.372 206 H HN 0.572 nan 8.280 nan 0.000 0.501 207 S N 0.325 116.110 115.700 0.143 0.000 2.324 207 S HA 0.087 4.558 4.470 0.001 0.000 0.210 207 S C 2.512 177.160 174.600 0.080 0.000 1.027 207 S CA 0.528 58.762 58.200 0.056 0.000 0.945 207 S CB -0.669 62.581 63.200 0.083 0.000 0.908 207 S HN 0.587 nan 8.310 nan 0.000 0.496 208 A N 2.327 125.206 122.820 0.098 0.000 1.896 208 A HA -0.234 4.087 4.320 0.001 0.000 0.220 208 A C 1.394 179.046 177.584 0.112 0.000 1.206 208 A CA 2.170 54.265 52.037 0.097 0.000 0.647 208 A CB -0.768 18.292 19.000 0.100 0.000 0.828 208 A HN 0.480 nan 8.150 nan 0.000 0.455 209 D N -2.227 118.256 120.400 0.138 0.000 2.388 209 D HA 0.165 4.806 4.640 0.001 0.000 0.221 209 D C 0.976 177.281 176.300 0.008 0.000 1.133 209 D CA -0.216 53.852 54.000 0.114 0.000 0.831 209 D CB -0.043 40.907 40.800 0.250 0.000 0.962 209 D HN 0.447 nan 8.370 nan 0.000 0.502 210 F N 2.399 122.288 119.950 -0.102 0.000 2.069 210 F HA -0.225 4.303 4.527 0.001 0.000 0.298 210 F C 2.190 177.909 175.800 -0.135 0.000 1.113 210 F CA 1.506 59.407 58.000 -0.164 0.000 1.214 210 F CB 0.384 39.259 39.000 -0.209 0.000 0.978 210 F HN -0.186 nan 8.300 nan 0.000 0.474 211 E N -0.224 120.025 120.200 0.081 0.000 2.110 211 E HA -0.160 4.191 4.350 0.001 0.000 0.193 211 E C 2.275 178.813 176.600 -0.104 0.000 0.988 211 E CA 1.732 58.138 56.400 0.010 0.000 0.804 211 E CB -0.942 28.799 29.700 0.069 0.000 0.745 211 E HN 0.394 nan 8.360 nan 0.000 0.458 212 T N 1.019 115.512 114.554 -0.101 0.000 2.708 212 T HA -0.102 4.249 4.350 0.001 0.000 0.266 212 T C 2.098 176.613 174.700 -0.308 0.000 1.037 212 T CA 1.433 63.462 62.100 -0.117 0.000 1.146 212 T CB -0.235 68.601 68.868 -0.053 0.000 0.865 212 T HN -0.011 nan 8.240 nan 0.000 0.435 213 V N 1.477 121.101 119.914 -0.483 0.000 2.515 213 V HA -0.109 4.012 4.120 0.001 0.000 0.250 213 V C 2.537 178.323 176.094 -0.512 0.000 1.058 213 V CA 1.498 63.420 62.300 -0.630 0.000 1.064 213 V CB -0.665 30.733 31.823 -0.708 0.000 0.675 213 V HN 0.366 nan 8.190 nan 0.000 0.461 214 R N -0.079 120.124 120.500 -0.495 0.000 2.081 214 R HA -0.139 4.202 4.340 0.001 0.000 0.235 214 R C 2.312 178.483 176.300 -0.216 0.000 1.131 214 R CA 1.739 57.617 56.100 -0.370 0.000 0.960 214 R CB -0.223 29.893 30.300 -0.306 0.000 0.856 214 R HN 0.403 nan 8.270 nan 0.000 0.436 215 M N 0.202 119.700 119.600 -0.170 0.000 2.117 215 M HA -0.171 4.310 4.480 0.001 0.000 0.262 215 M C 2.235 178.475 176.300 -0.099 0.000 1.065 215 M CA 1.603 56.863 55.300 -0.067 0.000 1.114 215 M CB -0.226 32.394 32.600 0.032 0.000 1.361 215 M HN 0.205 nan 8.290 nan 0.000 0.408 216 I N 0.103 120.478 120.570 -0.326 0.000 2.142 216 I HA -0.343 3.828 4.170 0.001 0.000 0.240 216 I C 2.603 178.569 176.117 -0.252 0.000 1.078 216 I CA 1.429 62.403 61.300 -0.543 0.000 1.343 216 I CB -0.572 36.908 38.000 -0.867 0.000 1.046 216 I HN 0.319 nan 8.210 nan 0.000 0.405 217 K N 1.346 121.612 120.400 -0.223 0.000 2.020 217 K HA -0.272 4.049 4.320 0.001 0.000 0.212 217 K C 1.982 178.589 176.600 0.012 0.000 1.050 217 K CA 2.069 58.302 56.287 -0.090 0.000 0.929 217 K CB -0.159 32.292 32.500 -0.083 0.000 0.714 217 K HN 0.321 nan 8.250 nan 0.000 0.443 218 E N 0.269 120.453 120.200 -0.027 0.000 2.070 218 E HA -0.241 4.110 4.350 0.001 0.000 0.197 218 E C 2.159 178.776 176.600 0.029 0.000 1.004 218 E CA 1.641 58.031 56.400 -0.018 0.000 0.805 218 E CB -0.011 29.666 29.700 -0.040 0.000 0.744 218 E HN 0.304 nan 8.360 nan 0.000 0.451 219 K N 0.040 120.465 120.400 0.041 0.000 2.076 219 K HA -0.112 4.209 4.320 0.001 0.000 0.204 219 K C 1.651 178.313 176.600 0.104 0.000 1.051 219 K CA 0.809 57.145 56.287 0.082 0.000 0.949 219 K CB 0.240 32.824 32.500 0.140 0.000 0.726 219 K HN 0.004 nan 8.250 nan 0.000 0.443 220 L N 0.648 121.926 121.223 0.092 0.000 2.470 220 L HA 0.147 4.488 4.340 0.001 0.000 0.219 220 L C 0.747 177.742 176.870 0.208 0.000 1.071 220 L CA 0.301 55.217 54.840 0.127 0.000 0.850 220 L CB -0.460 41.645 42.059 0.076 0.000 1.040 220 L HN 0.160 nan 8.230 nan 0.000 0.475 221 C N 0.433 119.839 119.300 0.177 0.000 2.700 221 C HA 0.375 4.835 4.460 0.001 0.000 0.397 221 C C 0.267 175.495 174.990 0.395 0.000 1.301 221 C CA -0.313 58.825 59.018 0.200 0.000 2.219 221 C CB -0.615 27.216 27.740 0.152 0.000 2.699 221 C HN 0.516 nan 8.230 nan 0.000 0.669 222 Y N -1.848 118.536 120.300 0.140 0.000 2.779 222 Y HA 0.613 5.164 4.550 0.001 0.000 0.340 222 Y C -1.346 174.588 175.900 0.056 0.000 1.252 222 Y CA -1.361 56.837 58.100 0.165 0.000 1.072 222 Y CB 0.238 38.791 38.460 0.154 0.000 1.343 222 Y HN 0.272 nan 8.280 nan 0.000 0.450 223 V N 2.634 122.665 119.914 0.194 0.000 2.383 223 V HA 0.635 4.756 4.120 0.001 0.000 0.275 223 V C 0.756 176.940 176.094 0.149 0.000 1.036 223 V CA 0.046 62.384 62.300 0.063 0.000 0.889 223 V CB 0.832 32.742 31.823 0.144 0.000 0.985 223 V HN 1.067 nan 8.190 nan 0.000 0.459 224 G N 2.480 111.269 108.800 -0.019 0.000 2.527 224 G HA2 0.191 4.152 3.960 0.001 0.000 0.248 224 G HA3 0.191 4.152 3.960 0.001 0.000 0.248 224 G C -0.020 174.875 174.900 -0.008 0.000 1.231 224 G CA 0.051 45.146 45.100 -0.008 0.000 0.838 224 G HN 0.746 nan 8.290 nan 0.000 0.570 225 Y N 1.407 121.650 120.300 -0.096 0.000 2.239 225 Y HA 0.185 4.736 4.550 0.001 0.000 0.293 225 Y C 1.216 177.032 175.900 -0.140 0.000 1.126 225 Y CA 0.797 58.830 58.100 -0.112 0.000 1.128 225 Y CB 0.574 38.994 38.460 -0.068 0.000 1.066 225 Y HN 0.458 nan 8.280 nan 0.000 0.516 226 N N 1.602 120.283 118.700 -0.032 0.000 2.816 226 N HA 0.122 4.863 4.740 0.001 0.000 0.236 226 N C 0.800 176.235 175.510 -0.125 0.000 1.076 226 N CA 0.036 53.013 53.050 -0.122 0.000 0.902 226 N CB 0.161 38.658 38.487 0.017 0.000 1.149 226 N HN 0.361 nan 8.380 nan 0.000 0.506 227 I N 1.261 121.740 120.570 -0.152 0.000 2.181 227 I HA -0.315 3.856 4.170 0.001 0.000 0.247 227 I C 2.082 178.150 176.117 -0.081 0.000 1.081 227 I CA 1.396 62.624 61.300 -0.120 0.000 1.340 227 I CB -0.482 37.489 38.000 -0.049 0.000 1.036 227 I HN 0.648 nan 8.210 nan 0.000 0.417 228 E N 0.268 120.434 120.200 -0.057 0.000 2.085 228 E HA -0.311 4.040 4.350 0.001 0.000 0.194 228 E C 2.161 178.736 176.600 -0.042 0.000 0.994 228 E CA 1.591 57.974 56.400 -0.029 0.000 0.801 228 E CB 0.027 29.712 29.700 -0.024 0.000 0.743 228 E HN 0.384 nan 8.360 nan 0.000 0.453 229 Q N 0.545 120.309 119.800 -0.060 0.000 2.084 229 Q HA -0.191 4.150 4.340 0.001 0.000 0.202 229 Q C 1.924 177.857 176.000 -0.112 0.000 0.978 229 Q CA 1.737 57.504 55.803 -0.060 0.000 0.844 229 Q CB 0.036 28.752 28.738 -0.036 0.000 0.898 229 Q HN 0.252 nan 8.270 nan 0.000 0.426 230 E N 0.113 120.172 120.200 -0.235 0.000 2.077 230 E HA -0.207 4.144 4.350 0.001 0.000 0.193 230 E C 2.028 178.459 176.600 -0.283 0.000 0.989 230 E CA 1.252 57.359 56.400 -0.489 0.000 0.800 230 E CB -0.192 28.762 29.700 -1.244 0.000 0.746 230 E HN 0.581 nan 8.360 nan 0.000 0.452 231 Q N 0.602 120.355 119.800 -0.078 0.000 2.181 231 Q HA -0.146 4.194 4.340 0.001 0.000 0.205 231 Q C 2.139 178.194 176.000 0.091 0.000 0.980 231 Q CA 1.201 57.096 55.803 0.153 0.000 0.862 231 Q CB -0.091 28.732 28.738 0.141 0.000 0.905 231 Q HN 0.141 nan 8.270 nan 0.000 0.429 232 K N 0.419 120.835 120.400 0.028 0.000 2.057 232 K HA -0.086 4.235 4.320 0.001 0.000 0.206 232 K C 2.007 178.628 176.600 0.034 0.000 1.050 232 K CA 0.766 57.069 56.287 0.027 0.000 0.935 232 K CB -0.002 32.502 32.500 0.007 0.000 0.715 232 K HN 0.153 nan 8.250 nan 0.000 0.439 233 L N 0.217 121.452 121.223 0.020 0.000 2.012 233 L HA -0.226 4.115 4.340 0.001 0.000 0.210 233 L C 2.483 179.403 176.870 0.083 0.000 1.073 233 L CA 1.353 56.215 54.840 0.036 0.000 0.748 233 L CB -0.509 41.559 42.059 0.016 0.000 0.891 233 L HN 0.252 nan 8.230 nan 0.000 0.431 234 A N -0.712 122.193 122.820 0.142 0.000 1.933 234 A HA -0.185 4.136 4.320 0.001 0.000 0.218 234 A C 2.087 179.735 177.584 0.107 0.000 1.175 234 A CA 1.529 53.671 52.037 0.175 0.000 0.628 234 A CB -0.409 18.762 19.000 0.285 0.000 0.814 234 A HN 0.309 nan 8.150 nan 0.000 0.444 235 L N -0.691 120.584 121.223 0.087 0.000 2.307 235 L HA 0.066 4.407 4.340 0.001 0.000 0.211 235 L C 2.014 178.910 176.870 0.043 0.000 1.099 235 L CA 1.576 56.451 54.840 0.059 0.000 0.816 235 L CB -0.216 41.875 42.059 0.053 0.000 0.952 235 L HN 0.504 nan 8.230 nan 0.000 0.455 236 E N -1.849 118.375 120.200 0.041 0.000 2.389 236 E HA 0.102 4.452 4.350 0.001 0.000 0.199 236 E C 0.535 177.153 176.600 0.029 0.000 0.978 236 E CA 0.638 57.056 56.400 0.030 0.000 0.912 236 E CB 0.391 30.105 29.700 0.023 0.000 0.907 236 E HN 0.439 nan 8.360 nan 0.000 0.494 237 T N -1.386 113.191 114.554 0.037 0.000 2.831 237 T HA 0.305 4.656 4.350 0.001 0.000 0.287 237 T C 0.552 175.279 174.700 0.046 0.000 1.070 237 T CA -0.473 61.648 62.100 0.035 0.000 1.010 237 T CB 1.774 70.660 68.868 0.029 0.000 1.264 237 T HN -0.067 nan 8.240 nan 0.000 0.532 238 T N -1.296 113.283 114.554 0.042 0.000 3.182 238 T HA 0.221 4.572 4.350 0.001 0.000 0.277 238 T C 1.787 176.519 174.700 0.053 0.000 1.013 238 T CA 0.323 62.454 62.100 0.051 0.000 0.900 238 T CB -0.450 68.444 68.868 0.043 0.000 1.098 238 T HN 0.874 nan 8.240 nan 0.000 0.543 239 V N -0.837 119.106 119.914 0.048 0.000 2.913 239 V HA 0.090 4.211 4.120 0.001 0.000 0.260 239 V C 1.755 177.885 176.094 0.059 0.000 1.098 239 V CA 0.962 63.286 62.300 0.041 0.000 1.121 239 V CB -0.932 30.906 31.823 0.024 0.000 0.714 239 V HN 0.377 nan 8.190 nan 0.000 0.487 240 L N 0.234 121.514 121.223 0.095 0.000 2.509 240 L HA 0.299 4.640 4.340 0.001 0.000 0.222 240 L C 1.014 177.963 176.870 0.131 0.000 1.123 240 L CA 0.443 55.370 54.840 0.143 0.000 0.856 240 L CB -0.205 41.995 42.059 0.235 0.000 0.985 240 L HN 0.189 nan 8.230 nan 0.000 0.456 241 V N 1.049 121.023 119.914 0.100 0.000 2.572 241 V HA 0.131 4.252 4.120 0.001 0.000 0.291 241 V C 0.287 176.430 176.094 0.081 0.000 1.039 241 V CA -0.170 62.184 62.300 0.090 0.000 1.055 241 V CB 0.603 32.473 31.823 0.077 0.000 0.969 241 V HN 0.169 nan 8.190 nan 0.000 0.482 242 E N 2.388 122.641 120.200 0.088 0.000 2.343 242 E HA 0.515 4.866 4.350 0.001 0.000 0.270 242 E C -0.950 175.705 176.600 0.091 0.000 0.895 242 E CA -0.586 55.864 56.400 0.084 0.000 0.767 242 E CB 2.346 32.102 29.700 0.094 0.000 1.248 242 E HN 0.557 nan 8.360 nan 0.000 0.440 243 S N 0.901 116.650 115.700 0.082 0.000 2.578 243 S HA 0.508 4.979 4.470 0.001 0.000 0.283 243 S C -1.043 173.633 174.600 0.125 0.000 1.195 243 S CA -0.488 57.762 58.200 0.083 0.000 1.050 243 S CB 0.604 63.831 63.200 0.045 0.000 1.012 243 S HN 0.452 nan 8.310 nan 0.000 0.511 244 Y N 1.238 121.522 120.300 -0.027 0.000 2.332 244 Y HA 0.288 4.839 4.550 0.001 0.000 0.325 244 Y C -0.452 175.426 175.900 -0.036 0.000 1.054 244 Y CA -0.453 57.626 58.100 -0.035 0.000 1.119 244 Y CB 1.027 39.456 38.460 -0.051 0.000 1.168 244 Y HN 0.553 nan 8.280 nan 0.000 0.439 245 T N 7.088 121.450 114.554 -0.320 0.000 2.779 245 T HA 0.355 4.706 4.350 0.001 0.000 0.296 245 T C 0.225 174.835 174.700 -0.150 0.000 0.938 245 T CA -0.116 61.874 62.100 -0.184 0.000 1.119 245 T CB -0.063 68.694 68.868 -0.185 0.000 0.891 245 T HN 0.473 nan 8.240 nan 0.000 0.526 246 L N 6.280 127.537 121.223 0.056 0.000 2.466 246 L HA 0.234 4.575 4.340 0.001 0.000 0.257 246 L C -0.691 176.220 176.870 0.067 0.000 1.189 246 L CA -2.077 52.854 54.840 0.151 0.000 0.813 246 L CB 0.346 42.509 42.059 0.172 0.000 1.118 246 L HN 0.395 nan 8.230 nan 0.000 0.471 247 P HA -0.210 nan 4.420 nan 0.000 0.218 247 P C 0.449 177.769 177.300 0.033 0.000 1.146 247 P CA 1.425 64.555 63.100 0.050 0.000 0.820 247 P CB -0.080 31.659 31.700 0.066 0.000 0.778 248 D N -2.196 118.228 120.400 0.041 0.000 2.328 248 D HA 0.137 4.778 4.640 0.001 0.000 0.221 248 D C 1.471 177.780 176.300 0.015 0.000 1.072 248 D CA 0.425 54.441 54.000 0.027 0.000 0.850 248 D CB -0.444 40.374 40.800 0.030 0.000 0.922 248 D HN 0.283 nan 8.370 nan 0.000 0.516 249 G N 0.353 109.159 108.800 0.009 0.000 2.279 249 G HA2 -0.297 3.664 3.960 0.001 0.000 0.223 249 G HA3 -0.297 3.664 3.960 0.001 0.000 0.223 249 G C 0.452 175.353 174.900 0.002 0.000 1.015 249 G CA -0.194 44.905 45.100 -0.002 0.000 0.621 249 G HN 0.439 nan 8.290 nan 0.000 0.506 250 R N 0.339 120.848 120.500 0.014 0.000 2.698 250 R HA 0.447 4.788 4.340 0.001 0.000 0.266 250 R C 0.096 176.407 176.300 0.017 0.000 1.026 250 R CA 0.499 56.609 56.100 0.017 0.000 1.102 250 R CB 0.368 30.679 30.300 0.019 0.000 0.978 250 R HN 0.356 nan 8.270 nan 0.000 0.436 251 I N 5.059 125.641 120.570 0.019 0.000 2.390 251 I HA 0.244 4.415 4.170 0.001 0.000 0.283 251 I C 0.550 176.678 176.117 0.019 0.000 1.016 251 I CA -0.545 60.766 61.300 0.018 0.000 1.151 251 I CB 0.791 38.801 38.000 0.016 0.000 1.293 251 I HN 0.521 nan 8.210 nan 0.000 0.458 252 I N 3.142 123.691 120.570 -0.035 0.000 3.110 252 I HA 0.503 4.674 4.170 0.001 0.000 0.314 252 I C -0.475 175.621 176.117 -0.036 0.000 1.020 252 I CA -0.632 60.550 61.300 -0.197 0.000 1.169 252 I CB 1.029 38.575 38.000 -0.757 0.000 1.437 252 I HN 0.439 nan 8.210 nan 0.000 0.595 253 K N 2.708 123.134 120.400 0.043 0.000 2.463 253 K HA 0.584 4.905 4.320 0.001 0.000 0.255 253 K C -1.585 175.104 176.600 0.148 0.000 0.942 253 K CA -0.695 55.666 56.287 0.123 0.000 0.814 253 K CB 2.502 35.096 32.500 0.157 0.000 1.122 253 K HN 0.479 nan 8.250 nan 0.000 0.425 254 V N 2.001 121.968 119.914 0.089 0.000 2.459 254 V HA 0.534 4.655 4.120 0.001 0.000 0.295 254 V C 0.515 176.653 176.094 0.074 0.000 1.029 254 V CA -0.407 61.934 62.300 0.067 0.000 0.874 254 V CB 1.437 33.260 31.823 -0.001 0.000 0.985 254 V HN 1.051 nan 8.190 nan 0.000 0.438 255 G N 2.626 111.462 108.800 0.060 0.000 2.844 255 G HA2 0.405 4.365 3.960 0.001 0.000 0.204 255 G HA3 0.405 4.365 3.960 0.001 0.000 0.204 255 G C 1.224 176.155 174.900 0.051 0.000 1.815 255 G CA 0.466 45.615 45.100 0.083 0.000 0.739 255 G HN 0.873 nan 8.290 nan 0.000 0.807 256 G N 1.326 110.137 108.800 0.018 0.000 2.485 256 G HA2 -0.159 3.801 3.960 0.001 0.000 0.221 256 G HA3 -0.159 3.801 3.960 0.001 0.000 0.221 256 G C 1.387 175.912 174.900 -0.625 0.000 1.115 256 G CA 1.618 46.621 45.100 -0.162 0.000 0.751 256 G HN 0.582 nan 8.290 nan 0.000 0.567 257 E N 0.864 120.842 120.200 -0.370 0.000 2.515 257 E HA -0.066 4.285 4.350 0.001 0.000 0.201 257 E C 2.123 178.472 176.600 -0.419 0.000 1.071 257 E CA 0.269 56.413 56.400 -0.426 0.000 0.880 257 E CB -0.305 29.231 29.700 -0.273 0.000 0.828 257 E HN 0.434 nan 8.360 nan 0.000 0.540 258 R N 0.292 120.598 120.500 -0.324 0.000 2.075 258 R HA -0.052 4.289 4.340 0.001 0.000 0.232 258 R C 2.112 178.172 176.300 -0.400 0.000 1.126 258 R CA 1.861 57.838 56.100 -0.205 0.000 0.963 258 R CB -0.380 29.970 30.300 0.082 0.000 0.858 258 R HN 0.379 nan 8.270 nan 0.000 0.435 259 F N -0.740 118.896 119.950 -0.523 0.000 2.749 259 F HA 0.337 4.865 4.527 0.002 0.000 0.300 259 F C 1.333 176.930 175.800 -0.338 0.000 1.103 259 F CA -0.207 57.394 58.000 -0.665 0.000 1.342 259 F CB 0.014 38.528 39.000 -0.810 0.000 1.098 259 F HN -0.172 nan 8.300 nan 0.000 0.586 260 E N 1.295 121.023 120.200 -0.787 0.000 2.086 260 E HA 0.012 4.363 4.350 0.001 0.000 0.190 260 E C 2.465 178.916 176.600 -0.247 0.000 0.975 260 E CA 0.879 56.997 56.400 -0.471 0.000 0.813 260 E CB -0.180 29.175 29.700 -0.575 0.000 0.768 260 E HN 0.445 nan 8.360 nan 0.000 0.457 261 A N 1.807 124.405 122.820 -0.370 0.000 1.865 261 A HA -0.123 4.198 4.320 0.001 0.000 0.217 261 A C -0.341 177.236 177.584 -0.012 0.000 1.191 261 A CA 1.379 53.276 52.037 -0.233 0.000 0.623 261 A CB -1.465 17.372 19.000 -0.272 0.000 0.826 261 A HN 0.137 nan 8.150 nan 0.000 0.444 262 P HA -0.029 nan 4.420 nan 0.000 0.233 262 P C 1.029 178.298 177.300 -0.053 0.000 1.167 262 P CA 1.171 64.103 63.100 -0.281 0.000 0.770 262 P CB 0.124 31.366 31.700 -0.763 0.000 0.837 263 E N 0.629 120.846 120.200 0.029 0.000 2.333 263 E HA -0.143 4.208 4.350 0.001 0.000 0.198 263 E C 1.819 178.507 176.600 0.146 0.000 1.007 263 E CA 0.995 57.481 56.400 0.144 0.000 0.845 263 E CB -0.989 28.774 29.700 0.105 0.000 0.766 263 E HN 0.067 nan 8.360 nan 0.000 0.507 264 A N 0.555 123.422 122.820 0.077 0.000 1.908 264 A HA -0.186 4.135 4.320 0.001 0.000 0.218 264 A C 2.174 179.719 177.584 -0.065 0.000 1.181 264 A CA 1.464 53.468 52.037 -0.055 0.000 0.627 264 A CB -0.791 18.150 19.000 -0.097 0.000 0.818 264 A HN 0.389 nan 8.150 nan 0.000 0.445 265 L N -2.178 119.002 121.223 -0.072 0.000 2.197 265 L HA -0.236 4.105 4.340 0.001 0.000 0.215 265 L C 2.156 178.771 176.870 -0.425 0.000 1.095 265 L CA 1.464 56.143 54.840 -0.269 0.000 0.764 265 L CB -0.445 41.371 42.059 -0.405 0.000 0.897 265 L HN 0.491 nan 8.230 nan 0.000 0.436 266 F N -1.590 118.331 119.950 -0.047 0.000 2.678 266 F HA 0.106 4.634 4.527 0.001 0.000 0.291 266 F C 1.123 176.897 175.800 -0.043 0.000 1.123 266 F CA 0.034 58.013 58.000 -0.035 0.000 1.395 266 F CB 0.325 39.306 39.000 -0.031 0.000 1.121 266 F HN -0.042 nan 8.300 nan 0.000 0.592 267 Q N 0.445 120.283 119.800 0.062 0.000 3.064 267 Q HA 0.196 4.537 4.340 0.001 0.000 0.258 267 Q C -2.122 173.747 176.000 -0.219 0.000 0.972 267 Q CA -1.619 54.144 55.803 -0.068 0.000 0.761 267 Q CB 1.356 30.004 28.738 -0.151 0.000 1.281 267 Q HN 0.005 nan 8.270 nan 0.000 0.455 268 P HA -0.260 nan 4.420 nan 0.000 0.216 268 P C 0.901 178.113 177.300 -0.146 0.000 1.150 268 P CA 1.571 64.596 63.100 -0.124 0.000 0.843 268 P CB 0.066 31.733 31.700 -0.055 0.000 0.787 269 H N -1.167 117.864 119.070 -0.064 0.000 2.518 269 H HA -0.085 4.472 4.556 0.002 0.000 0.292 269 H C 1.627 176.897 175.328 -0.097 0.000 1.068 269 H CA 0.952 56.961 56.048 -0.065 0.000 1.275 269 H CB -1.615 28.125 29.762 -0.037 0.000 1.375 269 H HN 0.118 nan 8.280 nan 0.000 0.563 270 L N 0.506 121.373 121.223 -0.594 0.000 2.131 270 L HA -0.062 4.279 4.340 0.001 0.000 0.210 270 L C 1.726 178.327 176.870 -0.449 0.000 1.092 270 L CA 1.401 55.953 54.840 -0.480 0.000 0.759 270 L CB -0.270 41.474 42.059 -0.524 0.000 0.903 270 L HN 0.547 nan 8.230 nan 0.000 0.435 271 I N -3.924 116.394 120.570 -0.419 0.000 3.736 271 I HA 0.254 4.425 4.170 0.001 0.000 0.338 271 I C 0.178 176.199 176.117 -0.159 0.000 1.558 271 I CA -0.393 60.697 61.300 -0.349 0.000 1.147 271 I CB -0.028 37.755 38.000 -0.360 0.000 1.275 271 I HN 0.139 nan 8.210 nan 0.000 0.454 272 N N 1.794 120.434 118.700 -0.100 0.000 2.681 272 N HA -0.136 4.605 4.740 0.001 0.000 0.259 272 N C -1.251 174.238 175.510 -0.035 0.000 1.066 272 N CA 0.506 53.533 53.050 -0.037 0.000 0.717 272 N CB -0.606 37.862 38.487 -0.032 0.000 0.885 272 N HN 0.402 nan 8.380 nan 0.000 0.547 273 V N 0.957 120.853 119.914 -0.029 0.000 2.841 273 V HA 0.360 4.481 4.120 0.001 0.000 0.310 273 V C 0.069 176.161 176.094 -0.003 0.000 1.090 273 V CA -0.895 61.388 62.300 -0.028 0.000 0.930 273 V CB 2.182 33.973 31.823 -0.054 0.000 1.014 273 V HN 0.150 nan 8.190 nan 0.000 0.425 274 E N 1.916 122.112 120.200 -0.007 0.000 2.227 274 E HA 0.721 5.072 4.350 0.001 0.000 0.282 274 E C 0.105 176.702 176.600 -0.004 0.000 1.015 274 E CA 0.489 56.890 56.400 0.002 0.000 0.823 274 E CB 1.543 31.241 29.700 -0.004 0.000 1.081 274 E HN 1.027 nan 8.360 nan 0.000 0.396 275 G N 0.869 109.673 108.800 0.008 0.000 2.321 275 G HA2 0.085 4.046 3.960 0.001 0.000 0.298 275 G HA3 0.085 4.046 3.960 0.001 0.000 0.298 275 G C 0.017 174.929 174.900 0.019 0.000 1.385 275 G CA -0.130 44.971 45.100 0.000 0.000 0.856 275 G HN 0.389 nan 8.290 nan 0.000 0.584 276 V N -2.041 117.883 119.914 0.017 0.000 3.660 276 V HA 0.639 4.760 4.120 0.001 0.000 0.276 276 V C 1.263 177.378 176.094 0.035 0.000 1.317 276 V CA 0.809 63.132 62.300 0.039 0.000 1.097 276 V CB -0.232 31.620 31.823 0.048 0.000 0.863 276 V HN 2.794 nan 8.190 nan 0.000 0.438 277 G N -0.184 108.611 108.800 -0.008 0.000 2.895 277 G HA2 -0.062 3.899 3.960 0.001 0.000 0.686 277 G HA3 -0.062 3.899 3.960 0.001 0.000 0.686 277 G C 0.113 174.959 174.900 -0.090 0.000 1.108 277 G CA 0.010 45.076 45.100 -0.057 0.000 0.761 277 G HN 0.938 nan 8.290 nan 0.000 0.611 278 V N 2.043 121.830 119.914 -0.212 0.000 2.285 278 V HA -0.268 3.853 4.120 0.001 0.000 0.260 278 V C 3.119 179.158 176.094 -0.092 0.000 1.089 278 V CA 4.329 66.504 62.300 -0.209 0.000 1.082 278 V CB -0.996 30.598 31.823 -0.383 0.000 0.681 278 V HN 2.391 nan 8.190 nan 0.000 0.452 279 A N -1.061 121.734 122.820 -0.041 0.000 1.832 279 A HA -0.272 4.049 4.320 0.001 0.000 0.214 279 A C 2.209 179.869 177.584 0.126 0.000 1.200 279 A CA 2.008 54.119 52.037 0.124 0.000 0.610 279 A CB -0.917 18.262 19.000 0.299 0.000 0.842 279 A HN 0.736 nan 8.150 nan 0.000 0.444 280 E N -0.385 119.890 120.200 0.126 0.000 2.130 280 E HA -0.211 4.140 4.350 0.001 0.000 0.196 280 E C 1.957 178.656 176.600 0.166 0.000 0.998 280 E CA 1.205 57.703 56.400 0.162 0.000 0.806 280 E CB -0.225 29.549 29.700 0.123 0.000 0.738 280 E HN 0.575 nan 8.360 nan 0.000 0.459 281 L N 0.377 121.650 121.223 0.082 0.000 1.989 281 L HA -0.207 4.134 4.340 0.001 0.000 0.211 281 L C 2.553 179.453 176.870 0.050 0.000 1.071 281 L CA 1.192 56.057 54.840 0.041 0.000 0.749 281 L CB -0.302 41.751 42.059 -0.010 0.000 0.890 281 L HN 0.312 nan 8.230 nan 0.000 0.431 282 L N -0.494 120.769 121.223 0.066 0.000 1.971 282 L HA -0.309 4.032 4.340 0.001 0.000 0.215 282 L C 2.354 179.307 176.870 0.139 0.000 1.072 282 L CA 2.138 57.022 54.840 0.075 0.000 0.758 282 L CB -0.946 41.169 42.059 0.092 0.000 0.889 282 L HN 0.299 nan 8.230 nan 0.000 0.433 283 F N 0.888 120.870 119.950 0.052 0.000 2.115 283 F HA -0.317 4.211 4.527 0.001 0.000 0.300 283 F C 2.194 178.041 175.800 0.079 0.000 1.092 283 F CA 2.406 60.465 58.000 0.098 0.000 1.245 283 F CB -0.820 38.222 39.000 0.069 0.000 0.995 283 F HN 0.356 nan 8.300 nan 0.000 0.481 284 N N -1.111 117.546 118.700 -0.072 0.000 2.188 284 N HA -0.157 4.584 4.740 0.001 0.000 0.184 284 N C 1.639 177.043 175.510 -0.178 0.000 1.018 284 N CA 1.511 54.439 53.050 -0.203 0.000 0.858 284 N CB -0.266 38.190 38.487 -0.053 0.000 0.989 284 N HN 0.296 nan 8.380 nan 0.000 0.426 285 T N 1.896 116.383 114.554 -0.111 0.000 2.595 285 T HA -0.107 4.244 4.350 0.001 0.000 0.264 285 T C 2.029 176.631 174.700 -0.163 0.000 1.058 285 T CA 0.937 62.962 62.100 -0.125 0.000 1.166 285 T CB -0.360 68.432 68.868 -0.127 0.000 0.863 285 T HN 0.150 nan 8.240 nan 0.000 0.415 286 I N 1.143 121.608 120.570 -0.174 0.000 2.151 286 I HA -0.250 3.921 4.170 0.001 0.000 0.243 286 I C 2.958 178.954 176.117 -0.202 0.000 1.080 286 I CA 1.270 62.448 61.300 -0.203 0.000 1.339 286 I CB -0.504 37.330 38.000 -0.277 0.000 1.039 286 I HN 0.231 nan 8.210 nan 0.000 0.409 287 Q N 0.861 120.495 119.800 -0.276 0.000 2.061 287 Q HA -0.124 4.217 4.340 0.001 0.000 0.204 287 Q C 1.751 177.645 176.000 -0.177 0.000 0.984 287 Q CA 1.643 57.280 55.803 -0.278 0.000 0.846 287 Q CB -0.636 27.786 28.738 -0.527 0.000 0.902 287 Q HN 0.544 nan 8.270 nan 0.000 0.421 288 A N 0.561 123.281 122.820 -0.166 0.000 2.958 288 A HA 0.474 4.795 4.320 0.001 0.000 0.247 288 A C 0.045 177.592 177.584 -0.062 0.000 1.679 288 A CA 0.612 52.589 52.037 -0.100 0.000 1.345 288 A CB -0.811 18.136 19.000 -0.088 0.000 1.013 288 A HN 0.217 nan 8.150 nan 0.000 0.641 289 A N -0.172 122.615 122.820 -0.054 0.000 2.609 289 A HA 0.577 4.898 4.320 0.001 0.000 0.291 289 A C -1.052 176.515 177.584 -0.028 0.000 1.096 289 A CA -0.923 51.108 52.037 -0.010 0.000 0.684 289 A CB 0.459 19.486 19.000 0.045 0.000 1.282 289 A HN 0.333 nan 8.150 nan 0.000 0.412 290 D N 2.249 122.628 120.400 -0.036 0.000 2.659 290 D HA 0.048 4.689 4.640 0.001 0.000 0.275 290 D C 1.436 177.678 176.300 -0.096 0.000 1.407 290 D CA 0.014 53.965 54.000 -0.080 0.000 1.033 290 D CB -0.081 40.637 40.800 -0.136 0.000 1.139 290 D HN 0.377 nan 8.370 nan 0.000 0.565 291 I N 1.919 122.450 120.570 -0.065 0.000 2.231 291 I HA -0.319 3.852 4.170 0.001 0.000 0.251 291 I C 1.581 177.659 176.117 -0.065 0.000 1.076 291 I CA 1.477 62.746 61.300 -0.051 0.000 1.347 291 I CB -0.672 37.314 38.000 -0.025 0.000 1.038 291 I HN 0.362 nan 8.210 nan 0.000 0.429 292 D N 0.407 120.756 120.400 -0.084 0.000 2.144 292 D HA -0.112 4.529 4.640 0.001 0.000 0.200 292 D C 2.144 178.355 176.300 -0.150 0.000 0.978 292 D CA 1.959 55.906 54.000 -0.089 0.000 0.833 292 D CB -0.312 40.440 40.800 -0.080 0.000 0.961 292 D HN 0.477 nan 8.370 nan 0.000 0.470 293 T N -2.178 112.220 114.554 -0.260 0.000 3.129 293 T HA 0.164 4.515 4.350 0.001 0.000 0.251 293 T C 1.736 176.156 174.700 -0.468 0.000 1.117 293 T CA -0.128 61.696 62.100 -0.460 0.000 1.034 293 T CB 0.332 68.718 68.868 -0.805 0.000 0.968 293 T HN -0.007 nan 8.240 nan 0.000 0.526 294 R N 1.429 121.793 120.500 -0.228 0.000 2.064 294 R HA -0.003 4.338 4.340 0.001 0.000 0.228 294 R C 2.861 179.067 176.300 -0.157 0.000 1.144 294 R CA 1.639 57.635 56.100 -0.173 0.000 0.932 294 R CB -0.676 29.539 30.300 -0.142 0.000 0.833 294 R HN 0.327 nan 8.270 nan 0.000 0.429 295 S N 0.787 116.460 115.700 -0.044 0.000 2.400 295 S HA -0.241 4.230 4.470 0.001 0.000 0.234 295 S C 1.755 176.420 174.600 0.107 0.000 1.049 295 S CA 1.730 59.980 58.200 0.082 0.000 1.039 295 S CB -0.272 62.979 63.200 0.084 0.000 0.856 295 S HN 0.284 nan 8.310 nan 0.000 0.465 296 E N 0.716 120.907 120.200 -0.014 0.000 2.047 296 E HA 0.007 4.358 4.350 0.001 0.000 0.191 296 E C 1.667 178.352 176.600 0.141 0.000 0.987 296 E CA 1.200 57.602 56.400 0.003 0.000 0.799 296 E CB -0.425 29.159 29.700 -0.193 0.000 0.752 296 E HN 0.634 nan 8.360 nan 0.000 0.449 297 F N -0.765 119.216 119.950 0.050 0.000 2.095 297 F HA -0.262 4.265 4.527 0.002 0.000 0.298 297 F C 2.140 178.059 175.800 0.199 0.000 1.104 297 F CA 1.113 59.149 58.000 0.060 0.000 1.232 297 F CB -0.390 38.553 39.000 -0.095 0.000 0.987 297 F HN 0.139 nan 8.300 nan 0.000 0.475 298 Y N 0.709 121.199 120.300 0.318 0.000 2.165 298 Y HA -0.272 4.279 4.550 0.001 0.000 0.286 298 Y C 2.205 178.269 175.900 0.274 0.000 1.155 298 Y CA 1.092 59.329 58.100 0.228 0.000 1.164 298 Y CB -0.338 38.222 38.460 0.166 0.000 0.978 298 Y HN 0.076 nan 8.280 nan 0.000 0.513 299 K N -0.231 120.436 120.400 0.445 0.000 2.569 299 K HA -0.038 4.282 4.320 0.001 0.000 0.193 299 K C -0.644 176.011 176.600 0.093 0.000 1.026 299 K CA 0.902 57.351 56.287 0.269 0.000 1.093 299 K CB -0.239 32.404 32.500 0.239 0.000 0.849 299 K HN 0.395 nan 8.250 nan 0.000 0.509 300 H N 0.563 119.773 119.070 0.234 0.000 2.924 300 H HA 0.354 4.910 4.556 0.001 0.000 0.229 300 H C -1.105 174.339 175.328 0.193 0.000 1.345 300 H CA -0.485 55.678 56.048 0.193 0.000 1.044 300 H CB 0.270 30.144 29.762 0.187 0.000 2.221 300 H HN 0.075 nan 8.280 nan 0.000 0.574 301 I N 1.416 122.132 120.570 0.245 0.000 2.352 301 I HA 0.181 4.352 4.170 0.001 0.000 0.290 301 I C -0.129 176.071 176.117 0.138 0.000 1.036 301 I CA -0.567 60.849 61.300 0.193 0.000 1.336 301 I CB 1.160 39.279 38.000 0.198 0.000 1.407 301 I HN 0.066 nan 8.210 nan 0.000 0.497 302 V N 8.103 128.085 119.914 0.114 0.000 2.581 302 V HA 0.478 4.599 4.120 0.001 0.000 0.303 302 V C -0.560 175.576 176.094 0.070 0.000 1.041 302 V CA -0.682 61.670 62.300 0.087 0.000 0.907 302 V CB 2.083 33.955 31.823 0.080 0.000 0.994 302 V HN 0.431 nan 8.190 nan 0.000 0.442 303 L N 4.972 126.234 121.223 0.065 0.000 2.309 303 L HA 0.688 5.028 4.340 0.001 0.000 0.282 303 L C -0.018 176.878 176.870 0.043 0.000 1.036 303 L CA 0.375 55.251 54.840 0.060 0.000 0.806 303 L CB 1.389 43.491 42.059 0.072 0.000 1.220 303 L HN 0.866 nan 8.230 nan 0.000 0.429 304 S N 1.900 117.622 115.700 0.036 0.000 2.546 304 S HA 0.861 5.332 4.470 0.001 0.000 0.272 304 S C -0.609 174.003 174.600 0.021 0.000 1.140 304 S CA 0.249 58.463 58.200 0.023 0.000 0.920 304 S CB 1.702 64.910 63.200 0.014 0.000 1.083 304 S HN 1.229 nan 8.310 nan 0.000 0.476 305 G N 1.965 110.771 108.800 0.011 0.000 2.525 305 G HA2 0.306 4.267 3.960 0.001 0.000 0.685 305 G HA3 0.306 4.267 3.960 0.001 0.000 0.685 305 G C 0.635 175.528 174.900 -0.013 0.000 1.285 305 G CA -0.036 45.068 45.100 0.007 0.000 0.849 305 G HN 1.472 nan 8.290 nan 0.000 0.653 306 G N 0.087 108.871 108.800 -0.027 0.000 2.459 306 G HA2 0.002 3.962 3.960 0.001 0.000 0.217 306 G HA3 0.002 3.962 3.960 0.001 0.000 0.217 306 G C 1.922 176.735 174.900 -0.145 0.000 1.183 306 G CA 1.882 46.938 45.100 -0.073 0.000 0.776 306 G HN 1.551 nan 8.290 nan 0.000 0.552 307 S N 0.335 115.982 115.700 -0.088 0.000 2.723 307 S HA 0.014 4.485 4.470 0.001 0.000 0.231 307 S C 1.927 176.547 174.600 0.034 0.000 0.967 307 S CA 1.310 59.466 58.200 -0.073 0.000 0.958 307 S CB -0.291 62.979 63.200 0.118 0.000 0.778 307 S HN 0.727 nan 8.310 nan 0.000 0.537 308 T N -2.371 112.176 114.554 -0.012 0.000 3.040 308 T HA 0.317 4.668 4.350 0.001 0.000 0.266 308 T C 1.149 175.881 174.700 0.052 0.000 1.005 308 T CA -0.278 61.873 62.100 0.084 0.000 0.906 308 T CB -0.166 68.744 68.868 0.070 0.000 1.082 308 T HN 0.244 nan 8.240 nan 0.000 0.531 309 M N 0.470 120.022 119.600 -0.080 0.000 2.595 309 M HA 0.233 4.714 4.480 0.001 0.000 0.248 309 M C -0.482 175.816 176.300 -0.002 0.000 1.119 309 M CA 0.104 55.368 55.300 -0.061 0.000 1.079 309 M CB -0.403 32.126 32.600 -0.118 0.000 1.472 309 M HN 0.218 nan 8.290 nan 0.000 0.501 310 Y N 2.041 122.399 120.300 0.096 0.000 2.745 310 Y HA 0.033 4.584 4.550 0.002 0.000 0.335 310 Y C -1.890 174.098 175.900 0.147 0.000 1.212 310 Y CA -1.871 56.307 58.100 0.130 0.000 1.535 310 Y CB -0.903 37.648 38.460 0.151 0.000 1.220 310 Y HN 0.029 nan 8.280 nan 0.000 0.531 311 P HA 0.035 nan 4.420 nan 0.000 0.260 311 P C 0.847 178.291 177.300 0.240 0.000 1.185 311 P CA 1.785 65.010 63.100 0.209 0.000 0.763 311 P CB 0.463 32.254 31.700 0.151 0.000 0.776 312 G N 2.587 111.491 108.800 0.175 0.000 2.258 312 G HA2 -0.322 3.639 3.960 0.001 0.000 0.233 312 G HA3 -0.322 3.639 3.960 0.001 0.000 0.233 312 G C 0.770 175.793 174.900 0.205 0.000 1.006 312 G CA 0.220 45.426 45.100 0.176 0.000 0.620 312 G HN 0.540 nan 8.290 nan 0.000 0.511 313 L N 2.235 123.604 121.223 0.244 0.000 2.010 313 L HA 0.014 4.355 4.340 0.001 0.000 0.219 313 L C 0.530 177.544 176.870 0.241 0.000 1.077 313 L CA 3.680 58.688 54.840 0.280 0.000 0.773 313 L CB -1.450 40.797 42.059 0.314 0.000 0.892 313 L HN 0.296 nan 8.230 nan 0.000 0.436 314 P HA -0.146 nan 4.420 nan 0.000 0.214 314 P C 1.910 179.315 177.300 0.175 0.000 1.163 314 P CA 2.195 65.394 63.100 0.166 0.000 0.889 314 P CB -0.093 31.679 31.700 0.120 0.000 0.790 315 S N -0.628 115.174 115.700 0.169 0.000 2.359 315 S HA -0.230 4.241 4.470 0.001 0.000 0.224 315 S C 2.035 176.811 174.600 0.293 0.000 1.035 315 S CA 1.612 59.946 58.200 0.224 0.000 1.018 315 S CB -0.773 62.534 63.200 0.178 0.000 0.876 315 S HN 0.058 nan 8.310 nan 0.000 0.448 316 R N 1.743 122.372 120.500 0.216 0.000 2.094 316 R HA -0.023 4.318 4.340 0.001 0.000 0.239 316 R C 2.037 178.337 176.300 -0.000 0.000 1.137 316 R CA 1.541 57.629 56.100 -0.021 0.000 0.943 316 R CB -1.175 29.015 30.300 -0.183 0.000 0.850 316 R HN 0.434 nan 8.270 nan 0.000 0.433 317 L N 0.372 121.700 121.223 0.174 0.000 1.956 317 L HA -0.238 4.103 4.340 0.001 0.000 0.216 317 L C 2.456 179.421 176.870 0.159 0.000 1.073 317 L CA 2.200 57.172 54.840 0.219 0.000 0.762 317 L CB -0.753 41.448 42.059 0.237 0.000 0.889 317 L HN 0.366 nan 8.230 nan 0.000 0.433 318 E N -0.285 120.050 120.200 0.225 0.000 2.108 318 E HA -0.331 4.020 4.350 0.001 0.000 0.203 318 E C 2.263 179.005 176.600 0.237 0.000 1.022 318 E CA 1.732 58.340 56.400 0.346 0.000 0.823 318 E CB -0.287 29.555 29.700 0.238 0.000 0.744 318 E HN 0.366 nan 8.360 nan 0.000 0.456 319 R N 1.060 121.619 120.500 0.099 0.000 2.075 319 R HA -0.188 4.153 4.340 0.001 0.000 0.232 319 R C 2.191 178.449 176.300 -0.070 0.000 1.126 319 R CA 1.703 57.787 56.100 -0.027 0.000 0.963 319 R CB -0.036 30.080 30.300 -0.306 0.000 0.858 319 R HN 0.079 nan 8.270 nan 0.000 0.435 320 E N 0.506 120.656 120.200 -0.082 0.000 2.031 320 E HA -0.179 4.172 4.350 0.001 0.000 0.193 320 E C 2.069 178.598 176.600 -0.119 0.000 0.994 320 E CA 1.590 57.940 56.400 -0.084 0.000 0.800 320 E CB -0.162 29.537 29.700 -0.003 0.000 0.752 320 E HN 0.334 nan 8.360 nan 0.000 0.447 321 L N 0.434 121.588 121.223 -0.116 0.000 2.043 321 L HA -0.235 4.106 4.340 0.001 0.000 0.212 321 L C 2.377 179.072 176.870 -0.292 0.000 1.075 321 L CA 1.464 56.120 54.840 -0.307 0.000 0.752 321 L CB -0.388 41.366 42.059 -0.509 0.000 0.891 321 L HN 0.099 nan 8.230 nan 0.000 0.432 322 K N -0.526 119.853 120.400 -0.035 0.000 2.442 322 K HA -0.157 4.163 4.320 0.001 0.000 0.198 322 K C 2.024 178.618 176.600 -0.009 0.000 1.042 322 K CA 0.815 57.141 56.287 0.065 0.000 0.958 322 K CB 0.017 32.608 32.500 0.151 0.000 0.766 322 K HN 0.442 nan 8.250 nan 0.000 0.474 323 Q N 0.074 119.816 119.800 -0.096 0.000 2.250 323 Q HA 0.072 4.413 4.340 0.001 0.000 0.200 323 Q C 1.901 177.798 176.000 -0.172 0.000 0.941 323 Q CA 0.501 56.242 55.803 -0.103 0.000 0.872 323 Q CB 0.301 28.975 28.738 -0.106 0.000 0.965 323 Q HN 0.239 nan 8.270 nan 0.000 0.480 324 L N -0.916 120.086 121.223 -0.367 0.000 2.131 324 L HA -0.117 4.224 4.340 0.001 0.000 0.206 324 L C 2.150 178.680 176.870 -0.567 0.000 1.087 324 L CA 0.931 55.389 54.840 -0.637 0.000 0.767 324 L CB -0.354 40.890 42.059 -1.358 0.000 0.917 324 L HN 0.243 nan 8.230 nan 0.000 0.441 325 Y N 0.770 120.718 120.300 -0.588 0.000 2.242 325 Y HA -0.239 4.312 4.550 0.001 0.000 0.291 325 Y C 2.394 178.286 175.900 -0.013 0.000 1.137 325 Y CA 1.479 59.510 58.100 -0.114 0.000 1.181 325 Y CB 0.062 38.495 38.460 -0.044 0.000 0.989 325 Y HN 0.074 nan 8.280 nan 0.000 0.527 326 L N -0.139 121.144 121.223 0.101 0.000 2.141 326 L HA -0.150 4.191 4.340 0.001 0.000 0.209 326 L C 2.272 179.135 176.870 -0.012 0.000 1.094 326 L CA 2.212 57.089 54.840 0.062 0.000 0.763 326 L CB -0.405 41.690 42.059 0.059 0.000 0.908 326 L HN 0.419 nan 8.230 nan 0.000 0.437 327 E N -0.024 120.156 120.200 -0.034 0.000 2.057 327 E HA -0.115 4.236 4.350 0.001 0.000 0.191 327 E C 1.991 178.588 176.600 -0.005 0.000 0.959 327 E CA 0.074 56.461 56.400 -0.022 0.000 0.828 327 E CB -0.049 29.637 29.700 -0.024 0.000 0.800 327 E HN 0.419 nan 8.360 nan 0.000 0.460 328 R N 0.026 120.547 120.500 0.035 0.000 2.323 328 R HA 0.070 4.411 4.340 0.001 0.000 0.198 328 R C 1.273 177.619 176.300 0.077 0.000 0.988 328 R CA 0.172 56.338 56.100 0.110 0.000 1.041 328 R CB 0.626 31.095 30.300 0.282 0.000 0.926 328 R HN 0.131 nan 8.270 nan 0.000 0.476 329 V N -0.698 119.189 119.914 -0.045 0.000 3.368 329 V HA 0.141 4.262 4.120 0.001 0.000 0.255 329 V C 0.739 176.706 176.094 -0.212 0.000 1.466 329 V CA 0.470 62.661 62.300 -0.182 0.000 1.095 329 V CB 0.415 31.951 31.823 -0.479 0.000 0.899 329 V HN 0.081 nan 8.190 nan 0.000 0.440 330 L N -1.555 119.563 121.223 -0.175 0.000 2.910 330 L HA 0.657 4.998 4.340 0.001 0.000 0.222 330 L C 1.115 177.959 176.870 -0.043 0.000 1.846 330 L CA -0.396 54.385 54.840 -0.098 0.000 2.581 330 L CB 0.163 42.176 42.059 -0.076 0.000 2.436 330 L HN -0.139 nan 8.230 nan 0.000 0.659 331 K N -0.617 119.772 120.400 -0.018 0.000 0.935 331 K HA -0.005 4.316 4.320 0.001 0.000 0.060 331 K C 0.023 176.627 176.600 0.008 0.000 2.436 331 K CA 0.821 57.105 56.287 -0.005 0.000 0.971 331 K CB -0.915 31.581 32.500 -0.005 0.000 2.719 331 K HN 0.710 nan 8.250 nan 0.000 0.315 332 G N 1.839 110.646 108.800 0.012 0.000 2.425 332 G HA2 0.432 4.393 3.960 0.001 0.000 0.302 332 G HA3 0.432 4.393 3.960 0.001 0.000 0.302 332 G C -0.676 174.247 174.900 0.039 0.000 1.159 332 G CA -0.286 44.827 45.100 0.022 0.000 0.865 332 G HN 0.106 nan 8.290 nan 0.000 0.515 333 D N 1.409 121.833 120.400 0.040 0.000 2.422 333 D HA 0.224 4.865 4.640 0.001 0.000 0.227 333 D C 0.071 176.407 176.300 0.059 0.000 1.190 333 D CA 0.018 54.050 54.000 0.052 0.000 0.905 333 D CB 1.651 42.474 40.800 0.039 0.000 1.034 333 D HN 0.027 nan 8.370 nan 0.000 0.507 334 V N 1.801 121.766 119.914 0.086 0.000 2.792 334 V HA 0.026 4.147 4.120 0.001 0.000 0.360 334 V C 1.234 177.402 176.094 0.123 0.000 1.306 334 V CA -0.317 62.037 62.300 0.089 0.000 1.245 334 V CB 0.336 32.212 31.823 0.089 0.000 1.382 334 V HN 0.323 nan 8.190 nan 0.000 0.636 335 E N 0.476 120.744 120.200 0.113 0.000 2.216 335 E HA -0.100 4.251 4.350 0.001 0.000 0.192 335 E C 1.652 178.284 176.600 0.052 0.000 0.988 335 E CA 0.630 57.097 56.400 0.113 0.000 0.834 335 E CB 0.070 29.830 29.700 0.100 0.000 0.772 335 E HN 0.578 nan 8.360 nan 0.000 0.479 336 K N 0.712 121.134 120.400 0.036 0.000 2.189 336 K HA -0.184 4.137 4.320 0.001 0.000 0.207 336 K C 1.793 178.398 176.600 0.009 0.000 1.046 336 K CA 1.147 57.440 56.287 0.010 0.000 0.928 336 K CB -0.180 32.328 32.500 0.013 0.000 0.720 336 K HN 0.193 nan 8.250 nan 0.000 0.458 337 L N 0.789 122.034 121.223 0.037 0.000 2.567 337 L HA 0.024 4.365 4.340 0.001 0.000 0.225 337 L C 0.744 177.640 176.870 0.043 0.000 1.119 337 L CA -0.101 54.765 54.840 0.045 0.000 0.871 337 L CB 0.035 42.136 42.059 0.069 0.000 1.036 337 L HN 0.033 nan 8.230 nan 0.000 0.459 338 S N 0.172 115.881 115.700 0.016 0.000 4.087 338 S HA 0.374 4.845 4.470 0.001 0.000 0.213 338 S C 0.312 174.893 174.600 -0.032 0.000 1.415 338 S CA -0.581 57.575 58.200 -0.074 0.000 0.893 338 S CB -0.257 62.792 63.200 -0.251 0.000 1.529 338 S HN 0.246 nan 8.310 nan 0.000 0.457 339 K N 2.018 122.422 120.400 0.006 0.000 2.144 339 K HA 0.753 5.074 4.320 0.001 0.000 0.270 339 K C -0.417 176.246 176.600 0.106 0.000 1.005 339 K CA -0.621 55.636 56.287 -0.050 0.000 0.932 339 K CB 0.083 32.571 32.500 -0.021 0.000 1.021 339 K HN 1.312 nan 8.250 nan 0.000 0.462 340 F N -3.295 116.622 119.950 -0.056 0.000 2.689 340 F HA 0.596 5.124 4.527 0.001 0.000 0.314 340 F C -0.720 175.060 175.800 -0.032 0.000 1.068 340 F CA -0.840 57.145 58.000 -0.026 0.000 1.023 340 F CB 0.213 39.138 39.000 -0.126 0.000 1.264 340 F HN 0.817 nan 8.300 nan 0.000 0.474 341 K N 2.627 123.105 120.400 0.131 0.000 2.502 341 K HA 0.891 5.212 4.320 0.001 0.000 0.257 341 K C -1.695 174.979 176.600 0.124 0.000 0.938 341 K CA -0.465 55.849 56.287 0.044 0.000 0.819 341 K CB 2.281 34.754 32.500 -0.045 0.000 1.333 341 K HN 0.906 nan 8.250 nan 0.000 0.434 342 I N 2.000 122.640 120.570 0.117 0.000 2.354 342 I HA 0.748 4.919 4.170 0.001 0.000 0.286 342 I C 0.627 176.785 176.117 0.069 0.000 1.007 342 I CA -0.946 60.424 61.300 0.117 0.000 1.167 342 I CB 1.356 39.445 38.000 0.148 0.000 1.320 342 I HN 0.962 nan 8.210 nan 0.000 0.458 343 R N 0.000 120.530 120.500 0.050 0.000 2.786 343 R HA 0.000 4.341 4.340 0.001 0.000 0.208 343 R CA 0.000 56.119 56.100 0.032 0.000 0.921 343 R CB 0.000 30.304 30.300 0.007 0.000 0.687 343 R HN 0.000 nan 8.270 nan 0.000 0.535