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 3ly5_1_B DATA FIRST_RESID 169 DATA SEQUENCE GLTGAFEDTS FXXXXXLVNE NTLKAIKEMG FTNMTEIQHK SIRPLLEGRD DATA SEQUENCE LLAAAKTGSG KTLAFLIPAV ELIVKLRFMP RNGTGVLILS PTRELAMQTF DATA SEQUENCE GVLKELMTHH VHTYGLIMGG SNRSAEAQKL GNGINIIVAT PGRLLDHMQN DATA SEQUENCE TPGFMYKNLQ CLVIDEADRI LDVGFEEELK QIIKLLPTRR QTMLFSATQT DATA SEQUENCE RKVEDLARIS LKKEPLYV 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 169 G HA2 0.000 nan 3.960 nan 0.000 0.244 169 G HA3 0.000 3.974 3.960 0.024 0.000 0.244 169 G C 0.000 174.887 174.900 -0.022 0.000 0.946 169 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 170 L N 0.541 121.743 121.223 -0.035 0.000 2.568 170 L HA 0.739 5.093 4.340 0.024 0.000 0.257 170 L C -1.237 175.612 176.870 -0.036 0.000 1.024 170 L CA -0.359 54.468 54.840 -0.022 0.000 0.854 170 L CB 1.938 43.989 42.059 -0.012 0.000 1.460 170 L HN -0.026 nan 8.230 nan 0.000 0.409 171 T N 0.478 115.032 114.554 -0.000 0.000 2.747 171 T HA 0.471 4.835 4.350 0.024 0.000 0.301 171 T C 0.736 175.441 174.700 0.009 0.000 0.952 171 T CA 0.217 62.315 62.100 -0.003 0.000 0.983 171 T CB 0.183 69.058 68.868 0.013 0.000 0.930 171 T HN 0.790 nan 8.240 nan 0.000 0.494 172 G N 3.453 112.212 108.800 -0.068 0.000 3.371 172 G HA2 0.510 4.484 3.960 0.024 0.000 0.248 172 G HA3 0.510 4.484 3.960 0.024 0.000 0.248 172 G C 0.685 175.510 174.900 -0.124 0.000 1.161 172 G CA 0.047 45.096 45.100 -0.084 0.000 0.796 172 G HN 0.933 nan 8.290 nan 0.000 0.539 173 A N -0.417 122.358 122.820 -0.076 0.000 2.346 173 A HA 0.579 4.914 4.320 0.024 0.000 0.255 173 A C 0.693 178.208 177.584 -0.117 0.000 1.113 173 A CA -0.110 51.887 52.037 -0.066 0.000 0.798 173 A CB 0.329 19.337 19.000 0.013 0.000 1.073 173 A HN 0.163 nan 8.150 nan 0.000 0.502 174 F N -0.783 119.187 119.950 0.033 0.000 2.473 174 F HA 0.149 4.689 4.527 0.021 0.000 0.294 174 F C 2.795 178.602 175.800 0.011 0.000 1.103 174 F CA 1.520 59.532 58.000 0.021 0.000 1.442 174 F CB -0.560 38.451 39.000 0.020 0.000 1.097 174 F HN 0.753 nan 8.300 nan 0.000 0.547 175 E N 0.608 120.916 120.200 0.180 0.000 2.153 175 E HA -0.222 4.142 4.350 0.024 0.000 0.194 175 E C 1.563 178.206 176.600 0.072 0.000 0.988 175 E CA 1.537 57.999 56.400 0.104 0.000 0.811 175 E CB -1.139 28.605 29.700 0.073 0.000 0.746 175 E HN 0.565 nan 8.360 nan 0.000 0.466 176 D N 0.474 120.910 120.400 0.060 0.000 2.348 176 D HA -0.105 4.549 4.640 0.024 0.000 0.216 176 D C 1.524 177.846 176.300 0.036 0.000 0.970 176 D CA 1.573 55.597 54.000 0.039 0.000 0.889 176 D CB -0.751 40.067 40.800 0.030 0.000 0.912 176 D HN 0.449 nan 8.370 nan 0.000 0.524 177 T N -1.138 113.448 114.554 0.053 0.000 3.272 177 T HA 0.104 4.468 4.350 0.024 0.000 0.250 177 T C 0.694 175.419 174.700 0.042 0.000 1.082 177 T CA -0.385 61.743 62.100 0.046 0.000 0.968 177 T CB -0.657 68.251 68.868 0.066 0.000 1.015 177 T HN 0.177 nan 8.240 nan 0.000 0.563 178 S N 0.839 116.561 115.700 0.038 0.000 2.422 178 S HA 0.590 5.074 4.470 0.024 0.000 0.283 178 S C 0.487 175.100 174.600 0.022 0.000 1.163 178 S CA -1.228 56.989 58.200 0.028 0.000 1.054 178 S CB -0.748 62.467 63.200 0.025 0.000 0.967 178 S HN 0.459 nan 8.310 nan 0.000 0.499 186 V N -3.066 116.862 119.914 0.023 0.000 2.823 186 V HA 0.625 4.759 4.120 0.024 0.000 0.312 186 V C 0.406 176.519 176.094 0.031 0.000 1.072 186 V CA -0.947 61.368 62.300 0.024 0.000 0.937 186 V CB 1.721 33.560 31.823 0.025 0.000 1.013 186 V HN 0.613 nan 8.190 nan 0.000 0.430 187 N N 2.476 121.201 118.700 0.041 0.000 2.353 187 N HA -0.053 4.701 4.740 0.024 0.000 0.248 187 N C 1.313 176.849 175.510 0.043 0.000 1.240 187 N CA 0.811 53.899 53.050 0.064 0.000 0.862 187 N CB 0.909 39.472 38.487 0.127 0.000 1.086 187 N HN 1.022 nan 8.380 nan 0.000 0.453 188 E N 2.665 122.880 120.200 0.025 0.000 2.153 188 E HA -0.233 4.132 4.350 0.024 0.000 0.194 188 E C 0.564 177.125 176.600 -0.063 0.000 0.988 188 E CA 1.075 57.467 56.400 -0.014 0.000 0.811 188 E CB -0.147 29.545 29.700 -0.013 0.000 0.746 188 E HN 0.531 nan 8.360 nan 0.000 0.466 189 N N 0.519 119.184 118.700 -0.058 0.000 2.381 189 N HA -0.059 4.696 4.740 0.024 0.000 0.182 189 N C 1.490 176.891 175.510 -0.182 0.000 1.025 189 N CA 1.504 54.435 53.050 -0.198 0.000 0.888 189 N CB -0.198 38.087 38.487 -0.336 0.000 0.965 189 N HN 0.274 nan 8.380 nan 0.000 0.438 190 T N 1.094 115.654 114.554 0.009 0.000 2.770 190 T HA 0.112 4.476 4.350 0.024 0.000 0.258 190 T C 2.112 176.756 174.700 -0.093 0.000 1.039 190 T CA 0.371 62.490 62.100 0.032 0.000 1.143 190 T CB -0.129 68.773 68.868 0.057 0.000 0.866 190 T HN 0.100 nan 8.240 nan 0.000 0.428 191 L N 0.813 121.985 121.223 -0.085 0.000 2.131 191 L HA -0.051 4.303 4.340 0.024 0.000 0.210 191 L C 2.706 179.483 176.870 -0.156 0.000 1.092 191 L CA 1.207 55.981 54.840 -0.110 0.000 0.759 191 L CB -0.422 41.614 42.059 -0.038 0.000 0.903 191 L HN 0.224 nan 8.230 nan 0.000 0.435 192 K N 0.343 120.629 120.400 -0.190 0.000 2.057 192 K HA -0.181 4.153 4.320 0.024 0.000 0.207 192 K C 2.171 178.597 176.600 -0.290 0.000 1.049 192 K CA 1.266 57.394 56.287 -0.265 0.000 0.931 192 K CB -0.044 32.215 32.500 -0.401 0.000 0.714 192 K HN 0.263 nan 8.250 nan 0.000 0.440 193 A N 0.960 123.610 122.820 -0.284 0.000 1.883 193 A HA -0.155 4.179 4.320 0.024 0.000 0.217 193 A C 2.324 179.815 177.584 -0.155 0.000 1.186 193 A CA 1.810 53.742 52.037 -0.176 0.000 0.624 193 A CB -0.775 nan 19.000 nan 0.000 0.822 193 A HN 0.202 nan 8.150 nan 0.000 0.444 194 I N 0.221 120.656 120.570 -0.226 0.000 2.208 194 I HA -0.218 3.966 4.170 0.024 0.000 0.245 194 I C 2.577 178.574 176.117 -0.201 0.000 1.097 194 I CA 1.953 63.057 61.300 -0.328 0.000 1.363 194 I CB -1.294 36.317 38.000 -0.649 0.000 1.051 194 I HN 0.612 nan 8.210 nan 0.000 0.413 195 K N 0.489 120.788 120.400 -0.169 0.000 2.103 195 K HA -0.237 4.097 4.320 0.024 0.000 0.207 195 K C 1.935 178.508 176.600 -0.046 0.000 1.048 195 K CA 1.913 58.151 56.287 -0.081 0.000 0.930 195 K CB -0.224 32.232 32.500 -0.073 0.000 0.716 195 K HN 0.567 nan 8.250 nan 0.000 0.444 196 E N -0.270 119.896 120.200 -0.056 0.000 2.511 196 E HA -0.049 4.316 4.350 0.024 0.000 0.196 196 E C 1.345 177.944 176.600 -0.002 0.000 1.066 196 E CA 0.321 56.705 56.400 -0.026 0.000 0.871 196 E CB 0.135 29.823 29.700 -0.019 0.000 0.863 196 E HN 0.377 nan 8.360 nan 0.000 0.520 197 M N -1.469 118.149 119.600 0.031 0.000 2.465 197 M HA 0.179 4.673 4.480 0.024 0.000 0.249 197 M C 1.316 177.593 176.300 -0.038 0.000 1.130 197 M CA 0.554 55.904 55.300 0.084 0.000 1.067 197 M CB 1.029 33.806 32.600 0.294 0.000 1.394 197 M HN 0.242 nan 8.290 nan 0.000 0.483 198 G N 0.452 109.215 108.800 -0.061 0.000 2.195 198 G HA2 -0.213 3.761 3.960 0.024 0.000 0.224 198 G HA3 -0.213 3.761 3.960 0.024 0.000 0.224 198 G C -0.055 174.726 174.900 -0.199 0.000 0.990 198 G CA -0.669 44.334 45.100 -0.162 0.000 0.639 198 G HN 0.332 nan 8.290 nan 0.000 0.514 199 F N 1.642 121.559 119.950 -0.054 0.000 2.443 199 F HA 0.496 5.035 4.527 0.020 0.000 0.353 199 F C 1.765 177.609 175.800 0.073 0.000 1.101 199 F CA 1.141 59.144 58.000 0.005 0.000 1.226 199 F CB 1.642 40.574 39.000 -0.114 0.000 1.140 199 F HN 0.131 nan 8.300 nan 0.000 0.557 200 T N -2.314 112.503 114.554 0.439 0.000 3.105 200 T HA 0.214 4.578 4.350 0.024 0.000 0.257 200 T C 0.243 175.229 174.700 0.475 0.000 0.949 200 T CA -0.249 62.093 62.100 0.403 0.000 0.959 200 T CB 0.164 69.137 68.868 0.174 0.000 1.205 200 T HN 0.320 nan 8.240 nan 0.000 0.496 201 N N 1.109 119.990 118.700 0.303 0.000 2.314 201 N HA 0.581 5.335 4.740 0.024 0.000 0.304 201 N C -1.061 174.293 175.510 -0.260 0.000 1.073 201 N CA -0.470 52.560 53.050 -0.033 0.000 0.822 201 N CB 1.956 40.440 38.487 -0.005 0.000 1.280 201 N HN 0.278 nan 8.380 nan 0.000 0.489 202 M N 0.731 119.990 119.600 -0.567 0.000 2.250 202 M HA 0.147 4.641 4.480 0.024 0.000 0.344 202 M C 1.229 177.430 176.300 -0.165 0.000 1.150 202 M CA -0.324 54.670 55.300 -0.510 0.000 1.147 202 M CB 0.800 33.108 32.600 -0.487 0.000 1.498 202 M HN 0.560 nan 8.290 nan 0.000 0.461 203 T N -1.622 112.892 114.554 -0.067 0.000 2.788 203 T HA 0.206 4.570 4.350 0.024 0.000 0.280 203 T C 0.882 175.584 174.700 0.004 0.000 0.984 203 T CA -0.627 61.467 62.100 -0.010 0.000 0.972 203 T CB 0.843 69.729 68.868 0.029 0.000 1.039 203 T HN 0.723 nan 8.240 nan 0.000 0.530 204 E N -0.283 119.927 120.200 0.016 0.000 2.033 204 E HA -0.142 4.223 4.350 0.024 0.000 0.199 204 E C 1.925 178.572 176.600 0.078 0.000 1.011 204 E CA 1.262 57.687 56.400 0.040 0.000 0.815 204 E CB -0.312 29.406 29.700 0.030 0.000 0.755 204 E HN 0.642 nan 8.360 nan 0.000 0.451 205 I N 1.554 122.166 120.570 0.071 0.000 2.335 205 I HA -0.305 3.879 4.170 0.024 0.000 0.251 205 I C 2.142 178.313 176.117 0.090 0.000 1.129 205 I CA 1.540 62.896 61.300 0.094 0.000 1.402 205 I CB -0.076 37.994 38.000 0.116 0.000 1.069 205 I HN 0.109 nan 8.210 nan 0.000 0.424 206 Q N -0.798 119.036 119.800 0.057 0.000 1.990 206 Q HA -0.254 4.100 4.340 0.024 0.000 0.200 206 Q C 2.313 178.329 176.000 0.026 0.000 0.980 206 Q CA 1.775 57.596 55.803 0.029 0.000 0.832 206 Q CB -0.535 28.192 28.738 -0.018 0.000 0.897 206 Q HN 0.612 nan 8.270 nan 0.000 0.427 207 H N 0.510 119.543 119.070 -0.061 0.000 2.422 207 H HA -0.128 4.441 4.556 0.023 0.000 0.298 207 H C 2.094 177.406 175.328 -0.026 0.000 1.098 207 H CA 2.084 58.095 56.048 -0.062 0.000 1.315 207 H CB 0.350 30.067 29.762 -0.075 0.000 1.382 207 H HN 0.201 nan 8.280 nan 0.000 0.523 208 K N 0.472 120.907 120.400 0.058 0.000 2.155 208 K HA -0.022 4.312 4.320 0.024 0.000 0.203 208 K C 2.401 178.989 176.600 -0.021 0.000 1.052 208 K CA 1.394 57.694 56.287 0.022 0.000 0.948 208 K CB -0.486 32.054 32.500 0.067 0.000 0.728 208 K HN 0.618 nan 8.250 nan 0.000 0.448 209 S N -0.912 114.790 115.700 0.003 0.000 2.564 209 S HA 0.149 4.633 4.470 0.024 0.000 0.231 209 S C 2.099 176.705 174.600 0.011 0.000 1.067 209 S CA 0.469 58.682 58.200 0.023 0.000 0.908 209 S CB -0.162 63.091 63.200 0.089 0.000 0.809 209 S HN 0.380 nan 8.310 nan 0.000 0.491 210 I N 2.695 123.265 120.570 -0.001 0.000 2.118 210 I HA -0.250 3.934 4.170 0.024 0.000 0.241 210 I C 3.498 179.603 176.117 -0.021 0.000 1.070 210 I CA 1.859 63.160 61.300 0.000 0.000 1.327 210 I CB -0.843 37.156 38.000 -0.002 0.000 1.034 210 I HN 0.544 nan 8.210 nan 0.000 0.405 211 R N 1.121 121.583 120.500 -0.064 0.000 2.103 211 R HA -0.188 4.166 4.340 0.024 0.000 0.234 211 R C 0.177 176.455 176.300 -0.037 0.000 1.132 211 R CA 2.342 58.404 56.100 -0.063 0.000 0.925 211 R CB -2.918 nan 30.300 nan 0.000 0.842 211 R HN 0.335 nan 8.270 nan 0.000 0.430 212 P HA -0.108 nan 4.420 nan 0.000 0.217 212 P C 1.274 178.570 177.300 -0.007 0.000 1.148 212 P CA 0.996 64.083 63.100 -0.022 0.000 0.828 212 P CB -0.113 31.573 31.700 -0.024 0.000 0.783 213 L N -1.904 119.323 121.223 0.006 0.000 2.156 213 L HA -0.101 4.254 4.340 0.024 0.000 0.208 213 L C 2.339 179.220 176.870 0.018 0.000 1.095 213 L CA 0.912 55.766 54.840 0.023 0.000 0.770 213 L CB -0.743 41.350 42.059 0.057 0.000 0.914 213 L HN -0.029 nan 8.230 nan 0.000 0.439 214 L N -0.408 120.821 121.223 0.010 0.000 2.083 214 L HA -0.203 4.152 4.340 0.024 0.000 0.209 214 L C 2.398 179.271 176.870 0.006 0.000 1.083 214 L CA 1.257 56.102 54.840 0.007 0.000 0.752 214 L CB -0.433 41.628 42.059 0.003 0.000 0.899 214 L HN 0.276 nan 8.230 nan 0.000 0.433 215 E N -0.100 120.102 120.200 0.002 0.000 2.150 215 E HA -0.084 4.280 4.350 0.024 0.000 0.193 215 E C 1.226 177.829 176.600 0.005 0.000 0.985 215 E CA 0.765 57.166 56.400 0.002 0.000 0.814 215 E CB -0.036 29.663 29.700 -0.003 0.000 0.752 215 E HN 0.558 nan 8.360 nan 0.000 0.466 216 G N 1.166 109.970 108.800 0.006 0.000 2.186 216 G HA2 -0.186 3.788 3.960 0.024 0.000 0.130 216 G HA3 -0.186 3.788 3.960 0.024 0.000 0.130 216 G C -0.248 174.653 174.900 0.002 0.000 1.031 216 G CA -0.539 44.566 45.100 0.008 0.000 0.697 216 G HN 0.002 nan 8.290 nan 0.000 0.494 217 R N -0.092 120.407 120.500 -0.002 0.000 2.560 217 R HA 0.476 4.831 4.340 0.024 0.000 0.270 217 R C -0.886 175.403 176.300 -0.018 0.000 1.074 217 R CA -0.511 55.583 56.100 -0.011 0.000 1.140 217 R CB 0.527 30.819 30.300 -0.014 0.000 1.073 217 R HN 0.094 nan 8.270 nan 0.000 0.527 218 D N 1.619 122.000 120.400 -0.030 0.000 2.396 218 D HA 0.205 4.859 4.640 0.024 0.000 0.225 218 D C -0.281 175.971 176.300 -0.079 0.000 1.121 218 D CA 0.095 54.065 54.000 -0.049 0.000 0.853 218 D CB 1.005 41.778 40.800 -0.046 0.000 1.043 218 D HN 0.314 nan 8.370 nan 0.000 0.500 219 L N 2.590 123.745 121.223 -0.113 0.000 2.380 219 L HA 0.490 4.844 4.340 0.024 0.000 0.273 219 L C 0.166 176.883 176.870 -0.255 0.000 1.138 219 L CA -0.346 54.388 54.840 -0.176 0.000 0.832 219 L CB 0.226 42.158 42.059 -0.212 0.000 1.124 219 L HN 0.609 nan 8.230 nan 0.000 0.454 220 L N 4.203 125.305 121.223 -0.203 0.000 2.356 220 L HA 0.721 5.075 4.340 0.024 0.000 0.264 220 L C 0.597 177.351 176.870 -0.193 0.000 1.029 220 L CA -0.437 54.281 54.840 -0.204 0.000 0.897 220 L CB 0.816 42.805 42.059 -0.117 0.000 1.256 220 L HN 0.974 nan 8.230 nan 0.000 0.444 221 A N 3.311 125.945 122.820 -0.311 0.000 2.327 221 A HA 0.723 5.057 4.320 0.024 0.000 0.283 221 A C 0.421 177.984 177.584 -0.034 0.000 1.127 221 A CA -0.060 51.883 52.037 -0.157 0.000 0.810 221 A CB 1.125 nan 19.000 nan 0.000 1.066 221 A HN 0.787 nan 8.150 nan 0.000 0.492 222 A N 1.829 124.666 122.820 0.029 0.000 3.213 222 A HA 0.612 4.946 4.320 0.024 0.000 0.308 222 A C 0.491 178.127 177.584 0.086 0.000 1.177 222 A CA 0.342 52.408 52.037 0.048 0.000 1.010 222 A CB -0.744 18.272 19.000 0.026 0.000 1.092 222 A HN 1.664 nan 8.150 nan 0.000 0.583 223 A N 0.234 123.141 122.820 0.146 0.000 2.312 223 A HA 0.806 5.140 4.320 0.024 0.000 0.326 223 A C 0.412 178.075 177.584 0.131 0.000 1.172 223 A CA 0.089 52.219 52.037 0.154 0.000 0.821 223 A CB 0.638 19.775 19.000 0.228 0.000 1.166 223 A HN 0.925 nan 8.150 nan 0.000 0.493 224 K N 0.323 120.779 120.400 0.093 0.000 2.168 224 K HA 0.707 5.041 4.320 0.024 0.000 0.239 224 K C 0.263 176.902 176.600 0.065 0.000 0.999 224 K CA -0.153 56.178 56.287 0.074 0.000 0.900 224 K CB -0.038 32.496 32.500 0.056 0.000 1.111 224 K HN 0.852 nan 8.250 nan 0.000 0.452 225 T N 0.818 115.405 114.554 0.054 0.000 2.908 225 T HA 0.399 4.763 4.350 0.024 0.000 0.301 225 T C 1.320 176.044 174.700 0.040 0.000 1.019 225 T CA 1.382 63.509 62.100 0.045 0.000 1.152 225 T CB 0.105 68.998 68.868 0.041 0.000 0.966 225 T HN 1.815 nan 8.240 nan 0.000 0.540 226 G N 2.395 111.216 108.800 0.035 0.000 2.141 226 G HA2 -0.296 3.678 3.960 0.024 0.000 0.231 226 G HA3 -0.296 3.678 3.960 0.024 0.000 0.231 226 G C 1.172 176.097 174.900 0.042 0.000 0.984 226 G CA 0.265 45.388 45.100 0.039 0.000 0.660 226 G HN 0.668 nan 8.290 nan 0.000 0.525 227 S N -0.470 115.253 115.700 0.039 0.000 2.402 227 S HA 0.311 4.795 4.470 0.024 0.000 0.229 227 S C 2.243 176.863 174.600 0.033 0.000 1.021 227 S CA 1.864 60.090 58.200 0.044 0.000 0.974 227 S CB -0.187 63.051 63.200 0.063 0.000 0.800 227 S HN 2.277 nan 8.310 nan 0.000 0.484 228 G N 1.551 110.355 108.800 0.006 0.000 2.134 228 G HA2 -0.263 3.711 3.960 0.024 0.000 0.209 228 G HA3 -0.263 3.711 3.960 0.024 0.000 0.209 228 G C 0.686 175.526 174.900 -0.100 0.000 0.993 228 G CA 0.457 45.539 45.100 -0.031 0.000 0.669 228 G HN 0.574 nan 8.290 nan 0.000 0.519 229 K N -0.499 119.842 120.400 -0.098 0.000 2.147 229 K HA -0.030 4.304 4.320 0.024 0.000 0.205 229 K C 2.179 178.512 176.600 -0.444 0.000 1.049 229 K CA 1.708 57.892 56.287 -0.172 0.000 0.936 229 K CB -0.610 31.806 32.500 -0.140 0.000 0.722 229 K HN 0.247 nan 8.250 nan 0.000 0.446 230 T N 2.682 116.961 114.554 -0.458 0.000 2.580 230 T HA -0.147 4.218 4.350 0.024 0.000 0.265 230 T C 1.918 175.933 174.700 -1.142 0.000 1.063 230 T CA 1.634 63.226 62.100 -0.848 0.000 1.170 230 T CB -0.383 68.249 68.868 -0.394 0.000 0.863 230 T HN 0.138 nan 8.240 nan 0.000 0.418 231 L N 0.742 121.591 121.223 -0.624 0.000 2.083 231 L HA -0.112 4.242 4.340 0.024 0.000 0.209 231 L C 3.072 179.711 176.870 -0.386 0.000 1.083 231 L CA 1.068 55.615 54.840 -0.489 0.000 0.752 231 L CB -0.761 41.068 42.059 -0.383 0.000 0.899 231 L HN 0.287 nan 8.230 nan 0.000 0.433 232 A N 0.970 123.604 122.820 -0.309 0.000 1.917 232 A HA -0.264 4.070 4.320 0.024 0.000 0.219 232 A C 2.041 179.617 177.584 -0.012 0.000 1.182 232 A CA 2.270 54.248 52.037 -0.099 0.000 0.633 232 A CB -0.845 18.164 19.000 0.015 0.000 0.819 232 A HN 0.591 nan 8.150 nan 0.000 0.448 233 F N -1.974 117.950 119.950 -0.044 0.000 2.446 233 F HA 0.273 4.811 4.527 0.017 0.000 0.292 233 F C 1.715 177.495 175.800 -0.033 0.000 1.096 233 F CA 0.260 58.273 58.000 0.021 0.000 1.438 233 F CB -0.421 38.613 39.000 0.057 0.000 1.107 233 F HN 0.041 nan 8.300 nan 0.000 0.546 234 L N 0.705 121.709 121.223 -0.365 0.000 2.056 234 L HA -0.162 4.192 4.340 0.024 0.000 0.207 234 L C 2.758 179.546 176.870 -0.137 0.000 1.078 234 L CA 0.974 55.686 54.840 -0.214 0.000 0.749 234 L CB -0.577 41.246 42.059 -0.394 0.000 0.901 234 L HN 0.159 nan 8.230 nan 0.000 0.433 235 I N -0.278 120.205 120.570 -0.145 0.000 2.091 235 I HA -0.172 4.012 4.170 0.024 0.000 0.239 235 I C -0.111 175.976 176.117 -0.049 0.000 1.061 235 I CA 1.790 63.036 61.300 -0.089 0.000 1.317 235 I CB -2.302 35.668 38.000 -0.050 0.000 1.031 235 I HN 0.291 nan 8.210 nan 0.000 0.401 236 P HA -0.056 nan 4.420 nan 0.000 0.221 236 P C 1.619 178.913 177.300 -0.009 0.000 1.150 236 P CA 1.638 64.741 63.100 0.005 0.000 0.800 236 P CB -0.137 31.589 31.700 0.043 0.000 0.787 237 A N -0.541 122.279 122.820 -0.001 0.000 1.872 237 A HA -0.099 4.235 4.320 0.024 0.000 0.214 237 A C 2.269 179.786 177.584 -0.111 0.000 1.187 237 A CA 1.450 53.474 52.037 -0.022 0.000 0.614 237 A CB -1.571 17.458 19.000 0.049 0.000 0.826 237 A HN 0.007 nan 8.150 nan 0.000 0.442 238 V N 0.255 120.082 119.914 -0.144 0.000 2.490 238 V HA -0.213 3.921 4.120 0.024 0.000 0.250 238 V C 2.560 178.504 176.094 -0.249 0.000 1.061 238 V CA 2.313 64.464 62.300 -0.247 0.000 1.064 238 V CB -0.683 30.980 31.823 -0.267 0.000 0.670 238 V HN 0.643 nan 8.190 nan 0.000 0.461 239 E N 0.323 120.436 120.200 -0.144 0.000 2.153 239 E HA -0.158 4.206 4.350 0.024 0.000 0.194 239 E C 2.017 178.570 176.600 -0.078 0.000 0.988 239 E CA 1.222 57.565 56.400 -0.094 0.000 0.811 239 E CB -0.321 29.354 29.700 -0.042 0.000 0.746 239 E HN 0.561 nan 8.360 nan 0.000 0.466 240 L N -0.325 120.849 121.223 -0.081 0.000 2.027 240 L HA -0.156 4.198 4.340 0.024 0.000 0.206 240 L C 2.842 179.683 176.870 -0.049 0.000 1.074 240 L CA 1.329 56.142 54.840 -0.046 0.000 0.745 240 L CB -0.705 41.323 42.059 -0.051 0.000 0.898 240 L HN 0.278 nan 8.230 nan 0.000 0.433 241 I N -1.485 118.965 120.570 -0.200 0.000 2.394 241 I HA -0.142 4.042 4.170 0.024 0.000 0.251 241 I C 2.381 178.391 176.117 -0.179 0.000 1.136 241 I CA 1.840 62.986 61.300 -0.257 0.000 1.425 241 I CB -1.044 36.672 38.000 -0.474 0.000 1.079 241 I HN 0.074 nan 8.210 nan 0.000 0.425 242 V N 1.078 120.838 119.914 -0.257 0.000 2.407 242 V HA -0.112 4.022 4.120 0.024 0.000 0.245 242 V C 3.128 179.249 176.094 0.044 0.000 1.041 242 V CA 2.211 64.429 62.300 -0.136 0.000 1.040 242 V CB -0.972 30.768 31.823 -0.138 0.000 0.671 242 V HN 0.796 nan 8.190 nan 0.000 0.455 243 K N 0.082 120.501 120.400 0.032 0.000 2.148 243 K HA 0.024 4.358 4.320 0.024 0.000 0.204 243 K C 1.769 178.424 176.600 0.090 0.000 1.050 243 K CA 1.571 57.894 56.287 0.059 0.000 0.942 243 K CB -0.680 31.844 32.500 0.041 0.000 0.724 243 K HN 0.551 nan 8.250 nan 0.000 0.446 244 L N -0.104 121.205 121.223 0.144 0.000 2.607 244 L HA 0.067 4.421 4.340 0.024 0.000 0.228 244 L C 0.356 177.315 176.870 0.148 0.000 1.123 244 L CA -0.384 54.553 54.840 0.162 0.000 0.890 244 L CB 0.165 42.386 42.059 0.269 0.000 1.103 244 L HN 0.213 nan 8.230 nan 0.000 0.468 245 R N -0.420 120.202 120.500 0.203 0.000 3.188 245 R HA -0.192 4.162 4.340 0.024 0.000 0.247 245 R C -0.012 176.427 176.300 0.231 0.000 0.918 245 R CA 0.237 56.475 56.100 0.230 0.000 0.629 245 R CB -3.409 26.966 30.300 0.125 0.000 1.087 245 R HN 0.221 nan 8.270 nan 0.000 0.462 246 F N -0.460 119.600 119.950 0.183 0.000 2.490 246 F HA 0.503 5.045 4.527 0.026 0.000 0.336 246 F C 1.431 177.345 175.800 0.191 0.000 1.178 246 F CA 1.379 59.481 58.000 0.171 0.000 1.301 246 F CB 0.601 39.690 39.000 0.148 0.000 1.175 246 F HN 0.537 nan 8.300 nan 0.000 0.593 247 M N 2.303 122.045 119.600 0.236 0.000 2.593 247 M HA 0.436 4.930 4.480 0.024 0.000 0.290 247 M C -2.339 174.059 176.300 0.163 0.000 1.244 247 M CA -1.844 53.545 55.300 0.149 0.000 0.857 247 M CB 0.676 33.305 32.600 0.049 0.000 1.738 247 M HN 0.302 nan 8.290 nan 0.000 0.461 248 P HA -0.135 nan 4.420 nan 0.000 0.218 248 P C 1.700 179.054 177.300 0.090 0.000 1.146 248 P CA 2.979 66.142 63.100 0.105 0.000 0.820 248 P CB -0.109 31.627 31.700 0.061 0.000 0.778 249 R N -0.444 120.092 120.500 0.061 0.000 2.235 249 R HA -0.046 4.308 4.340 0.024 0.000 0.213 249 R C 1.803 178.123 176.300 0.034 0.000 1.059 249 R CA 1.804 57.925 56.100 0.036 0.000 0.997 249 R CB -2.157 28.149 30.300 0.010 0.000 0.884 249 R HN 0.366 nan 8.270 nan 0.000 0.462 250 N N -1.481 117.252 118.700 0.054 0.000 2.376 250 N HA 0.275 5.029 4.740 0.024 0.000 0.177 250 N C 1.119 176.707 175.510 0.129 0.000 1.024 250 N CA 0.974 54.036 53.050 0.019 0.000 0.893 250 N CB 0.625 39.028 38.487 -0.140 0.000 0.980 250 N HN 0.716 nan 8.380 nan 0.000 0.439 251 G N -0.602 108.318 108.800 0.201 0.000 2.501 251 G HA2 -0.197 3.778 3.960 0.024 0.000 0.213 251 G HA3 -0.197 3.778 3.960 0.024 0.000 0.213 251 G C -0.846 174.230 174.900 0.293 0.000 1.158 251 G CA -0.405 44.825 45.100 0.215 0.000 1.079 251 G HN 0.094 nan 8.290 nan 0.000 0.586 252 T N 1.330 116.050 114.554 0.277 0.000 2.758 252 T HA 0.596 4.960 4.350 0.024 0.000 0.285 252 T C 1.276 176.059 174.700 0.138 0.000 0.981 252 T CA 0.764 63.002 62.100 0.230 0.000 0.965 252 T CB 1.420 70.483 68.868 0.325 0.000 0.927 252 T HN 1.350 nan 8.240 nan 0.000 0.448 253 G N 2.360 111.071 108.800 -0.149 0.000 2.564 253 G HA2 0.224 4.198 3.960 0.024 0.000 0.212 253 G HA3 0.224 4.198 3.960 0.024 0.000 0.212 253 G C 0.180 174.956 174.900 -0.207 0.000 1.199 253 G CA 0.105 44.933 45.100 -0.454 0.000 0.832 253 G HN 0.594 nan 8.290 nan 0.000 0.565 254 V N 1.027 120.829 119.914 -0.186 0.000 2.472 254 V HA 0.597 4.732 4.120 0.024 0.000 0.290 254 V C -0.867 175.224 176.094 -0.006 0.000 1.037 254 V CA -0.621 61.630 62.300 -0.081 0.000 0.908 254 V CB 1.681 33.453 31.823 -0.085 0.000 0.985 254 V HN 0.260 nan 8.190 nan 0.000 0.454 255 L N 6.552 127.779 121.223 0.006 0.000 2.376 255 L HA 0.673 5.027 4.340 0.024 0.000 0.275 255 L C -0.815 176.049 176.870 -0.011 0.000 0.987 255 L CA 0.080 54.933 54.840 0.023 0.000 0.828 255 L CB 1.477 43.554 42.059 0.031 0.000 1.249 255 L HN 0.570 nan 8.230 nan 0.000 0.409 256 I N 6.369 126.936 120.570 -0.004 0.000 2.382 256 I HA 0.472 4.656 4.170 0.024 0.000 0.285 256 I C 0.010 176.101 176.117 -0.043 0.000 1.007 256 I CA -0.532 60.739 61.300 -0.049 0.000 1.142 256 I CB 1.541 39.538 38.000 -0.006 0.000 1.289 256 I HN 0.579 nan 8.210 nan 0.000 0.453 257 L N 4.292 125.473 121.223 -0.071 0.000 2.281 257 L HA 0.740 5.094 4.340 0.024 0.000 0.285 257 L C 0.266 177.105 176.870 -0.052 0.000 1.074 257 L CA -0.064 54.737 54.840 -0.065 0.000 0.817 257 L CB 0.613 42.629 42.059 -0.071 0.000 1.168 257 L HN 0.673 nan 8.230 nan 0.000 0.434 258 S N 4.037 119.718 115.700 -0.032 0.000 2.503 258 S HA 0.711 5.195 4.470 0.024 0.000 0.301 258 S C -1.633 172.975 174.600 0.014 0.000 1.087 258 S CA -0.690 57.510 58.200 0.000 0.000 1.042 258 S CB 2.043 65.258 63.200 0.024 0.000 1.043 258 S HN 0.769 nan 8.310 nan 0.000 0.489 259 P HA -0.048 nan 4.420 nan 0.000 0.216 259 P C 0.605 177.976 177.300 0.118 0.000 1.153 259 P CA 1.245 64.406 63.100 0.102 0.000 0.848 259 P CB -0.148 31.609 31.700 0.096 0.000 0.787 260 T N -4.735 109.867 114.554 0.080 0.000 2.907 260 T HA 0.452 4.816 4.350 0.024 0.000 0.290 260 T C 1.070 175.800 174.700 0.051 0.000 1.066 260 T CA -0.898 61.247 62.100 0.075 0.000 1.012 260 T CB 2.220 71.126 68.868 0.063 0.000 1.184 260 T HN -0.197 nan 8.240 nan 0.000 0.522 261 R N 0.168 120.694 120.500 0.044 0.000 2.092 261 R HA -0.045 4.309 4.340 0.024 0.000 0.231 261 R C 2.133 178.453 176.300 0.033 0.000 1.119 261 R CA 1.703 57.819 56.100 0.027 0.000 0.970 261 R CB -0.318 29.994 30.300 0.021 0.000 0.864 261 R HN 0.733 nan 8.270 nan 0.000 0.440 262 E N 0.627 120.850 120.200 0.039 0.000 2.085 262 E HA -0.215 4.149 4.350 0.024 0.000 0.194 262 E C 1.696 178.325 176.600 0.049 0.000 0.994 262 E CA 1.075 57.499 56.400 0.041 0.000 0.801 262 E CB -0.120 29.603 29.700 0.038 0.000 0.743 262 E HN 0.132 nan 8.360 nan 0.000 0.453 263 L N -0.049 121.206 121.223 0.052 0.000 2.168 263 L HA 0.202 4.557 4.340 0.024 0.000 0.203 263 L C 2.038 178.952 176.870 0.073 0.000 1.078 263 L CA 1.507 56.383 54.840 0.060 0.000 0.780 263 L CB -0.714 41.380 42.059 0.058 0.000 0.939 263 L HN 0.087 nan 8.230 nan 0.000 0.451 264 A N -0.478 122.379 122.820 0.063 0.000 1.948 264 A HA -0.293 4.042 4.320 0.024 0.000 0.220 264 A C 2.377 180.022 177.584 0.101 0.000 1.177 264 A CA 2.427 54.505 52.037 0.069 0.000 0.636 264 A CB -0.652 18.363 19.000 0.026 0.000 0.815 264 A HN 0.542 nan 8.150 nan 0.000 0.449 265 M N -1.342 118.306 119.600 0.079 0.000 2.132 265 M HA -0.191 4.303 4.480 0.024 0.000 0.263 265 M C 2.460 178.854 176.300 0.155 0.000 1.065 265 M CA 2.046 57.409 55.300 0.105 0.000 1.122 265 M CB -0.147 32.491 32.600 0.063 0.000 1.365 265 M HN 0.662 nan 8.290 nan 0.000 0.411 266 Q N -0.850 119.015 119.800 0.108 0.000 2.050 266 Q HA -0.169 4.185 4.340 0.024 0.000 0.202 266 Q C 1.539 177.590 176.000 0.085 0.000 0.980 266 Q CA 2.253 58.108 55.803 0.088 0.000 0.840 266 Q CB -0.034 28.741 28.738 0.063 0.000 0.898 266 Q HN 0.440 nan 8.270 nan 0.000 0.424 267 T N 0.496 115.112 114.554 0.104 0.000 2.821 267 T HA -0.131 4.233 4.350 0.024 0.000 0.267 267 T C 1.237 175.999 174.700 0.102 0.000 1.046 267 T CA 1.103 63.260 62.100 0.093 0.000 1.139 267 T CB -0.383 68.580 68.868 0.158 0.000 0.871 267 T HN 0.337 nan 8.240 nan 0.000 0.454 268 F N 2.124 122.088 119.950 0.023 0.000 2.171 268 F HA 0.065 4.604 4.527 0.020 0.000 0.300 268 F C 2.342 178.152 175.800 0.016 0.000 1.090 268 F CA 1.112 59.130 58.000 0.029 0.000 1.293 268 F CB -0.690 38.340 39.000 0.050 0.000 1.013 268 F HN 0.172 nan 8.300 nan 0.000 0.486 269 G N -0.399 108.432 108.800 0.052 0.000 2.422 269 G HA2 -0.170 3.804 3.960 0.024 0.000 0.218 269 G HA3 -0.170 3.804 3.960 0.024 0.000 0.218 269 G C 1.658 176.489 174.900 -0.115 0.000 1.140 269 G CA 1.110 46.191 45.100 -0.032 0.000 0.775 269 G HN 0.337 nan 8.290 nan 0.000 0.545 270 V N 0.607 120.453 119.914 -0.113 0.000 2.379 270 V HA -0.062 4.072 4.120 0.024 0.000 0.245 270 V C 2.601 178.556 176.094 -0.231 0.000 1.044 270 V CA 1.364 63.573 62.300 -0.151 0.000 1.036 270 V CB -0.425 31.302 31.823 -0.160 0.000 0.664 270 V HN 0.348 nan 8.190 nan 0.000 0.453 271 L N 1.511 122.564 121.223 -0.283 0.000 2.042 271 L HA -0.164 4.190 4.340 0.024 0.000 0.210 271 L C 2.665 179.218 176.870 -0.528 0.000 1.076 271 L CA 2.943 57.550 54.840 -0.389 0.000 0.749 271 L CB -0.985 40.840 42.059 -0.390 0.000 0.893 271 L HN 0.324 nan 8.230 nan 0.000 0.432 272 K N -0.280 119.781 120.400 -0.564 0.000 2.044 272 K HA -0.250 4.084 4.320 0.024 0.000 0.210 272 K C 2.000 178.455 176.600 -0.241 0.000 1.049 272 K CA 2.199 58.214 56.287 -0.453 0.000 0.927 272 K CB -1.239 31.072 32.500 -0.315 0.000 0.713 272 K HN 0.708 nan 8.250 nan 0.000 0.443 273 E N -0.470 119.625 120.200 -0.175 0.000 2.152 273 E HA -0.012 4.352 4.350 0.024 0.000 0.192 273 E C 2.001 178.547 176.600 -0.089 0.000 0.983 273 E CA 0.798 57.144 56.400 -0.090 0.000 0.818 273 E CB -0.024 29.640 29.700 -0.060 0.000 0.758 273 E HN 0.324 nan 8.360 nan 0.000 0.467 274 L N 0.344 121.474 121.223 -0.155 0.000 2.376 274 L HA -0.034 4.320 4.340 0.024 0.000 0.219 274 L C 1.519 178.373 176.870 -0.028 0.000 1.133 274 L CA 1.218 55.983 54.840 -0.125 0.000 0.816 274 L CB 0.154 42.098 42.059 -0.192 0.000 0.933 274 L HN 0.144 nan 8.230 nan 0.000 0.449 275 M N -1.628 117.908 119.600 -0.106 0.000 2.356 275 M HA 0.127 4.621 4.480 0.024 0.000 0.262 275 M C 1.840 178.203 176.300 0.104 0.000 1.097 275 M CA 0.637 55.946 55.300 0.014 0.000 0.991 275 M CB -0.857 31.483 32.600 -0.434 0.000 1.450 275 M HN 0.328 nan 8.290 nan 0.000 0.495 276 T N -2.300 112.289 114.554 0.059 0.000 2.849 276 T HA -0.142 4.222 4.350 0.024 0.000 0.270 276 T C 1.277 175.925 174.700 -0.086 0.000 1.066 276 T CA 1.200 63.315 62.100 0.026 0.000 1.130 276 T CB -0.476 68.411 68.868 0.032 0.000 0.864 276 T HN 0.470 nan 8.240 nan 0.000 0.481 277 H N 0.535 119.529 119.070 -0.128 0.000 2.488 277 H HA 0.338 4.908 4.556 0.023 0.000 0.294 277 H C -0.384 174.727 175.328 -0.362 0.000 1.088 277 H CA -0.314 55.600 56.048 -0.223 0.000 1.086 277 H CB 0.126 29.727 29.762 -0.268 0.000 1.569 277 H HN 0.558 nan 8.280 nan 0.000 0.548 278 H N -1.493 117.662 119.070 0.141 0.000 2.865 278 H HA 0.338 4.908 4.556 0.023 0.000 0.372 278 H C 0.822 176.240 175.328 0.150 0.000 1.173 278 H CA -0.387 55.773 56.048 0.187 0.000 1.147 278 H CB 2.376 32.292 29.762 0.257 0.000 1.805 278 H HN 0.056 nan 8.280 nan 0.000 0.553 279 V N 0.230 120.272 119.914 0.214 0.000 3.471 279 V HA 0.058 4.192 4.120 0.024 0.000 0.258 279 V C 0.546 176.663 176.094 0.038 0.000 1.192 279 V CA 0.804 63.130 62.300 0.042 0.000 1.116 279 V CB -0.740 nan 31.823 nan 0.000 0.792 279 V HN 0.652 nan 8.190 nan 0.000 0.459 280 H N 1.867 121.049 119.070 0.186 0.000 2.913 280 H HA 0.415 4.985 4.556 0.024 0.000 0.365 280 H C 0.921 176.383 175.328 0.223 0.000 1.155 280 H CA 0.881 57.031 56.048 0.171 0.000 1.417 280 H CB 0.346 30.182 29.762 0.123 0.000 1.386 280 H HN 0.477 nan 8.280 nan 0.000 0.614 281 T N -0.047 114.680 114.554 0.288 0.000 2.907 281 T HA 0.557 4.921 4.350 0.024 0.000 0.284 281 T C -0.875 173.976 174.700 0.251 0.000 1.004 281 T CA -0.889 61.300 62.100 0.149 0.000 1.063 281 T CB 0.436 69.347 68.868 0.072 0.000 0.992 281 T HN 0.680 nan 8.240 nan 0.000 0.483 282 Y N -1.170 119.194 120.300 0.107 0.000 2.519 282 Y HA 0.773 5.337 4.550 0.023 0.000 0.336 282 Y C -0.470 175.579 175.900 0.247 0.000 1.089 282 Y CA -1.421 56.764 58.100 0.142 0.000 1.025 282 Y CB 1.171 39.684 38.460 0.090 0.000 1.318 282 Y HN 1.068 nan 8.280 nan 0.000 0.452 283 G N 1.950 110.980 108.800 0.385 0.000 2.733 283 G HA2 0.508 4.482 3.960 0.024 0.000 0.297 283 G HA3 0.508 4.482 3.960 0.024 0.000 0.297 283 G C -2.580 172.305 174.900 -0.025 0.000 1.422 283 G CA -1.036 44.172 45.100 0.181 0.000 0.942 283 G HN 0.752 nan 8.290 nan 0.000 0.510 284 L N 2.097 123.006 121.223 -0.524 0.000 2.292 284 L HA 0.679 5.033 4.340 0.024 0.000 0.284 284 L C -0.552 176.125 176.870 -0.322 0.000 1.065 284 L CA -0.825 53.636 54.840 -0.632 0.000 0.806 284 L CB 0.915 42.280 42.059 -1.156 0.000 1.175 284 L HN 0.331 nan 8.230 nan 0.000 0.431 285 I N 6.744 127.188 120.570 -0.209 0.000 2.439 285 I HA 0.442 4.626 4.170 0.024 0.000 0.283 285 I C -0.396 175.666 176.117 -0.092 0.000 1.023 285 I CA -0.222 60.990 61.300 -0.146 0.000 1.100 285 I CB 1.207 39.112 38.000 -0.158 0.000 1.238 285 I HN 0.722 nan 8.210 nan 0.000 0.445 286 M N 3.295 122.856 119.600 -0.065 0.000 2.618 286 M HA 0.553 5.047 4.480 0.024 0.000 0.281 286 M C 0.276 176.564 176.300 -0.020 0.000 1.267 286 M CA -0.655 54.618 55.300 -0.044 0.000 0.845 286 M CB 2.823 35.393 32.600 -0.050 0.000 1.732 286 M HN 0.577 nan 8.290 nan 0.000 0.461 287 G N -0.617 108.178 108.800 -0.010 0.000 2.503 287 G HA2 0.463 4.437 3.960 0.024 0.000 0.257 287 G HA3 0.463 4.437 3.960 0.024 0.000 0.257 287 G C 0.828 175.730 174.900 0.004 0.000 1.214 287 G CA 0.351 45.452 45.100 0.003 0.000 0.839 287 G HN 1.141 nan 8.290 nan 0.000 0.559 288 G N -0.088 108.713 108.800 0.002 0.000 2.347 288 G HA2 -0.258 3.716 3.960 0.024 0.000 0.247 288 G HA3 -0.258 3.716 3.960 0.024 0.000 0.247 288 G C 1.097 175.994 174.900 -0.005 0.000 1.037 288 G CA 1.284 46.385 45.100 0.001 0.000 0.622 288 G HN 1.927 nan 8.290 nan 0.000 0.521 289 S N 0.388 116.082 115.700 -0.010 0.000 2.606 289 S HA 0.410 4.894 4.470 0.024 0.000 0.257 289 S C 0.403 174.997 174.600 -0.010 0.000 1.327 289 S CA 0.082 58.273 58.200 -0.015 0.000 0.984 289 S CB 0.872 64.054 63.200 -0.029 0.000 0.941 289 S HN 0.593 nan 8.310 nan 0.000 0.576 290 N N 0.898 119.592 118.700 -0.011 0.000 2.418 290 N HA -0.021 4.733 4.740 0.024 0.000 0.277 290 N C 1.110 176.625 175.510 0.007 0.000 1.317 290 N CA 0.114 53.161 53.050 -0.005 0.000 0.922 290 N CB 0.122 38.604 38.487 -0.009 0.000 1.194 290 N HN 0.708 nan 8.380 nan 0.000 0.485 291 R N 2.203 122.709 120.500 0.010 0.000 2.075 291 R HA -0.121 4.233 4.340 0.024 0.000 0.232 291 R C 1.831 178.170 176.300 0.065 0.000 1.126 291 R CA 1.759 57.876 56.100 0.030 0.000 0.963 291 R CB -0.076 30.204 30.300 -0.032 0.000 0.858 291 R HN 0.694 nan 8.270 nan 0.000 0.435 292 S N -0.067 115.652 115.700 0.031 0.000 2.402 292 S HA -0.052 4.432 4.470 0.024 0.000 0.229 292 S C 2.105 176.719 174.600 0.024 0.000 1.021 292 S CA 0.891 59.111 58.200 0.032 0.000 0.974 292 S CB -0.095 63.114 63.200 0.016 0.000 0.800 292 S HN 0.412 nan 8.310 nan 0.000 0.484 293 A N 1.614 124.440 122.820 0.010 0.000 1.969 293 A HA -0.003 4.331 4.320 0.024 0.000 0.218 293 A C 2.168 179.735 177.584 -0.028 0.000 1.169 293 A CA 1.256 53.287 52.037 -0.010 0.000 0.635 293 A CB -0.512 18.477 19.000 -0.017 0.000 0.810 293 A HN 0.651 nan 8.150 nan 0.000 0.445 294 E N -0.260 119.930 120.200 -0.016 0.000 2.046 294 E HA -0.053 4.311 4.350 0.024 0.000 0.190 294 E C 2.383 178.898 176.600 -0.142 0.000 0.982 294 E CA 0.793 57.140 56.400 -0.089 0.000 0.800 294 E CB -0.275 29.406 29.700 -0.031 0.000 0.756 294 E HN 0.580 nan 8.360 nan 0.000 0.449 295 A N 1.271 124.102 122.820 0.018 0.000 1.948 295 A HA -0.321 4.014 4.320 0.024 0.000 0.220 295 A C 2.362 179.935 177.584 -0.018 0.000 1.177 295 A CA 2.588 54.643 52.037 0.030 0.000 0.636 295 A CB -1.221 17.860 19.000 0.135 0.000 0.815 295 A HN 0.345 nan 8.150 nan 0.000 0.449 296 Q N -1.409 118.382 119.800 -0.015 0.000 2.046 296 Q HA -0.133 4.221 4.340 0.024 0.000 0.200 296 Q C 2.387 178.365 176.000 -0.038 0.000 0.975 296 Q CA 3.129 58.922 55.803 -0.016 0.000 0.836 296 Q CB -1.364 27.367 28.738 -0.011 0.000 0.896 296 Q HN 0.941 nan 8.270 nan 0.000 0.428 297 K N 0.584 120.944 120.400 -0.068 0.000 2.097 297 K HA 0.137 4.471 4.320 0.024 0.000 0.206 297 K C 2.282 178.826 176.600 -0.093 0.000 1.049 297 K CA 1.372 57.611 56.287 -0.080 0.000 0.933 297 K CB -0.787 31.652 32.500 -0.101 0.000 0.717 297 K HN 0.590 nan 8.250 nan 0.000 0.442 298 L N -0.005 121.125 121.223 -0.155 0.000 2.056 298 L HA -0.021 4.333 4.340 0.024 0.000 0.207 298 L C 3.019 179.886 176.870 -0.005 0.000 1.078 298 L CA 1.153 55.892 54.840 -0.168 0.000 0.749 298 L CB -0.591 41.227 42.059 -0.402 0.000 0.901 298 L HN 0.518 nan 8.230 nan 0.000 0.433 299 G N -0.019 108.786 108.800 0.008 0.000 2.450 299 G HA2 -0.270 3.704 3.960 0.024 0.000 0.220 299 G HA3 -0.270 3.704 3.960 0.024 0.000 0.220 299 G C 1.313 176.239 174.900 0.044 0.000 1.130 299 G CA 0.753 45.882 45.100 0.048 0.000 0.760 299 G HN 0.358 nan 8.290 nan 0.000 0.557 300 N N 0.931 119.646 118.700 0.024 0.000 2.381 300 N HA 0.090 4.845 4.740 0.024 0.000 0.182 300 N C 1.242 176.781 175.510 0.048 0.000 1.025 300 N CA 1.080 54.145 53.050 0.025 0.000 0.888 300 N CB -0.171 38.319 38.487 0.005 0.000 0.965 300 N HN 0.514 nan 8.380 nan 0.000 0.438 301 G N 0.833 109.677 108.800 0.072 0.000 2.897 301 G HA2 -0.187 3.787 3.960 0.024 0.000 0.436 301 G HA3 -0.187 3.787 3.960 0.024 0.000 0.436 301 G C -0.688 174.282 174.900 0.117 0.000 1.079 301 G CA -0.685 44.485 45.100 0.117 0.000 1.090 301 G HN 0.195 nan 8.290 nan 0.000 0.480 302 I N 2.592 123.237 120.570 0.125 0.000 2.306 302 I HA 0.167 4.352 4.170 0.024 0.000 0.288 302 I C 1.255 177.466 176.117 0.156 0.000 1.036 302 I CA -1.117 60.249 61.300 0.111 0.000 1.221 302 I CB 1.044 39.071 38.000 0.045 0.000 1.385 302 I HN 0.365 nan 8.210 nan 0.000 0.472 303 N N 5.855 124.650 118.700 0.158 0.000 2.084 303 N HA 0.011 4.765 4.740 0.024 0.000 0.190 303 N C 0.419 175.934 175.510 0.010 0.000 1.030 303 N CA 1.427 54.538 53.050 0.101 0.000 0.849 303 N CB 0.113 38.673 38.487 0.120 0.000 1.012 303 N HN 0.463 nan 8.380 nan 0.000 0.423 304 I N 1.267 121.881 120.570 0.074 0.000 2.382 304 I HA 0.326 4.510 4.170 0.024 0.000 0.286 304 I C -0.525 175.678 176.117 0.143 0.000 1.002 304 I CA -0.353 60.985 61.300 0.063 0.000 1.135 304 I CB 1.778 39.792 38.000 0.022 0.000 1.288 304 I HN -0.167 nan 8.210 nan 0.000 0.448 305 I N 6.657 127.294 120.570 0.112 0.000 2.378 305 I HA 0.336 4.521 4.170 0.024 0.000 0.291 305 I C -0.468 175.713 176.117 0.106 0.000 0.992 305 I CA -0.865 60.498 61.300 0.106 0.000 1.154 305 I CB 2.053 40.089 38.000 0.061 0.000 1.315 305 I HN 0.199 nan 8.210 nan 0.000 0.448 306 V N 6.421 126.420 119.914 0.142 0.000 2.311 306 V HA 0.709 4.843 4.120 0.024 0.000 0.275 306 V C 0.276 176.382 176.094 0.021 0.000 1.022 306 V CA -0.222 62.152 62.300 0.122 0.000 0.830 306 V CB 0.814 32.792 31.823 0.259 0.000 1.012 306 V HN 0.847 nan 8.190 nan 0.000 0.452 307 A N 3.944 126.760 122.820 -0.006 0.000 2.486 307 A HA 0.997 5.331 4.320 0.024 0.000 0.289 307 A C -0.019 177.529 177.584 -0.060 0.000 1.176 307 A CA -0.478 51.531 52.037 -0.048 0.000 0.757 307 A CB 2.045 21.011 19.000 -0.056 0.000 1.337 307 A HN 0.740 nan 8.150 nan 0.000 0.423 308 T N -1.609 112.890 114.554 -0.091 0.000 2.940 308 T HA 0.618 4.983 4.350 0.024 0.000 0.288 308 T C -2.315 172.229 174.700 -0.260 0.000 1.033 308 T CA -1.743 60.269 62.100 -0.146 0.000 1.033 308 T CB 1.502 70.301 68.868 -0.115 0.000 1.079 308 T HN 0.216 nan 8.240 nan 0.000 0.496 309 P HA -0.009 nan 4.420 nan 0.000 0.213 309 P C 1.899 178.874 177.300 -0.542 0.000 1.170 309 P CA 1.424 64.197 63.100 -0.545 0.000 0.898 309 P CB -0.448 30.767 31.700 -0.808 0.000 0.787 310 G N -0.458 107.826 108.800 -0.860 0.000 2.418 310 G HA2 -0.272 3.702 3.960 0.024 0.000 0.217 310 G HA3 -0.272 3.702 3.960 0.024 0.000 0.217 310 G C 1.858 176.662 174.900 -0.161 0.000 1.158 310 G CA 0.800 45.680 45.100 -0.366 0.000 0.771 310 G HN 0.148 nan 8.290 nan 0.000 0.545 311 R N 0.064 120.472 120.500 -0.153 0.000 2.092 311 R HA 0.088 4.442 4.340 0.024 0.000 0.231 311 R C 2.354 178.637 176.300 -0.028 0.000 1.119 311 R CA 1.063 57.110 56.100 -0.089 0.000 0.970 311 R CB -0.870 29.401 30.300 -0.048 0.000 0.864 311 R HN 0.355 nan 8.270 nan 0.000 0.440 312 L N -0.105 121.097 121.223 -0.035 0.000 2.056 312 L HA -0.025 4.329 4.340 0.024 0.000 0.207 312 L C 1.908 178.806 176.870 0.047 0.000 1.078 312 L CA 1.516 56.374 54.840 0.030 0.000 0.749 312 L CB -0.660 41.382 42.059 -0.028 0.000 0.901 312 L HN 0.321 nan 8.230 nan 0.000 0.433 313 L N -0.225 120.977 121.223 -0.035 0.000 2.131 313 L HA -0.193 4.161 4.340 0.024 0.000 0.210 313 L C 2.082 178.956 176.870 0.006 0.000 1.092 313 L CA 2.071 56.897 54.840 -0.023 0.000 0.759 313 L CB -0.994 41.036 42.059 -0.049 0.000 0.903 313 L HN 0.489 nan 8.230 nan 0.000 0.435 314 D N -1.586 118.796 120.400 -0.031 0.000 2.097 314 D HA -0.238 4.416 4.640 0.024 0.000 0.195 314 D C 2.086 178.354 176.300 -0.054 0.000 0.989 314 D CA 1.510 55.467 54.000 -0.072 0.000 0.827 314 D CB -0.093 40.612 40.800 -0.158 0.000 0.966 314 D HN 0.471 nan 8.370 nan 0.000 0.456 315 H N -0.371 118.720 119.070 0.035 0.000 2.321 315 H HA -0.037 4.532 4.556 0.022 0.000 0.300 315 H C 2.336 177.820 175.328 0.260 0.000 1.087 315 H CA 1.137 57.236 56.048 0.086 0.000 1.319 315 H CB -0.317 29.416 29.762 -0.048 0.000 1.379 315 H HN 0.296 nan 8.280 nan 0.000 0.501 316 M N 0.308 120.148 119.600 0.400 0.000 2.149 316 M HA -0.194 4.300 4.480 0.024 0.000 0.261 316 M C 2.405 178.853 176.300 0.246 0.000 1.064 316 M CA 1.520 57.022 55.300 0.335 0.000 1.102 316 M CB 0.021 32.626 32.600 0.008 0.000 1.369 316 M HN 0.114 nan 8.290 nan 0.000 0.408 317 Q N -0.647 119.244 119.800 0.153 0.000 2.302 317 Q HA 0.031 4.385 4.340 0.024 0.000 0.202 317 Q C 1.364 177.425 176.000 0.103 0.000 0.936 317 Q CA 0.919 56.787 55.803 0.107 0.000 0.886 317 Q CB -0.082 28.692 28.738 0.060 0.000 0.986 317 Q HN 0.667 nan 8.270 nan 0.000 0.487 318 N N -1.310 117.456 118.700 0.111 0.000 2.325 318 N HA 0.058 4.812 4.740 0.024 0.000 0.220 318 N C -0.036 175.541 175.510 0.112 0.000 1.176 318 N CA 0.292 53.391 53.050 0.082 0.000 0.861 318 N CB 0.936 39.441 38.487 0.031 0.000 1.230 318 N HN 0.157 nan 8.380 nan 0.000 0.479 319 T N 3.695 118.361 114.554 0.186 0.000 2.782 319 T HA 0.239 4.603 4.350 0.024 0.000 0.298 319 T C -1.811 173.033 174.700 0.240 0.000 0.944 319 T CA -1.020 61.217 62.100 0.229 0.000 1.001 319 T CB 1.992 71.075 68.868 0.358 0.000 0.932 319 T HN 0.049 nan 8.240 nan 0.000 0.524 320 P HA 0.130 nan 4.420 nan 0.000 0.235 320 P C 1.594 178.964 177.300 0.117 0.000 1.177 320 P CA 0.155 63.328 63.100 0.121 0.000 0.785 320 P CB 0.175 31.919 31.700 0.074 0.000 0.885 321 G N -0.971 107.910 108.800 0.135 0.000 2.776 321 G HA2 -0.121 3.853 3.960 0.024 0.000 0.209 321 G HA3 -0.121 3.853 3.960 0.024 0.000 0.209 321 G C -0.143 174.880 174.900 0.204 0.000 1.145 321 G CA -0.092 45.082 45.100 0.124 0.000 0.791 321 G HN 0.180 nan 8.290 nan 0.000 0.530 322 F N 2.972 122.956 119.950 0.057 0.000 2.375 322 F HA 0.582 5.123 4.527 0.024 0.000 0.362 322 F C 0.346 176.183 175.800 0.062 0.000 1.129 322 F CA -2.815 55.240 58.000 0.092 0.000 1.154 322 F CB 0.437 39.529 39.000 0.155 0.000 1.205 322 F HN 0.059 nan 8.300 nan 0.000 0.513 323 M N 6.627 126.206 119.600 -0.034 0.000 2.300 323 M HA 0.448 4.942 4.480 0.024 0.000 0.348 323 M C -1.531 174.546 176.300 -0.372 0.000 1.151 323 M CA -0.421 54.675 55.300 -0.340 0.000 1.046 323 M CB 1.565 34.072 32.600 -0.155 0.000 1.647 323 M HN 0.607 nan 8.290 nan 0.000 0.451 324 Y N 0.227 120.305 120.300 -0.371 0.000 2.767 324 Y HA 0.463 5.029 4.550 0.026 0.000 0.254 324 Y C 1.463 177.289 175.900 -0.123 0.000 1.133 324 Y CA -0.097 57.834 58.100 -0.281 0.000 1.225 324 Y CB -1.055 37.119 38.460 -0.477 0.000 1.312 324 Y HN 0.720 nan 8.280 nan 0.000 0.560 325 K N 0.857 121.119 120.400 -0.229 0.000 2.280 325 K HA -0.065 4.269 4.320 0.024 0.000 0.202 325 K C 1.136 177.739 176.600 0.005 0.000 1.047 325 K CA 1.839 58.060 56.287 -0.111 0.000 0.942 325 K CB -0.760 31.641 32.500 -0.164 0.000 0.739 325 K HN 0.434 nan 8.250 nan 0.000 0.457 326 N N -0.111 118.621 118.700 0.054 0.000 2.398 326 N HA 0.090 4.844 4.740 0.024 0.000 0.188 326 N C -0.023 175.622 175.510 0.224 0.000 1.122 326 N CA -0.321 52.816 53.050 0.144 0.000 0.866 326 N CB -0.344 38.256 38.487 0.188 0.000 0.970 326 N HN 0.433 nan 8.380 nan 0.000 0.462 327 L N 1.380 122.696 121.223 0.156 0.000 2.667 327 L HA -0.116 4.238 4.340 0.024 0.000 0.278 327 L C 1.267 178.199 176.870 0.103 0.000 1.217 327 L CA 0.689 55.601 54.840 0.120 0.000 0.935 327 L CB 0.689 42.808 42.059 0.100 0.000 1.193 327 L HN 0.098 nan 8.230 nan 0.000 0.493 328 Q N 3.301 123.144 119.800 0.071 0.000 2.394 328 Q HA 0.185 4.539 4.340 0.024 0.000 0.218 328 Q C -0.088 175.924 176.000 0.021 0.000 0.907 328 Q CA 0.509 56.349 55.803 0.060 0.000 0.919 328 Q CB 0.517 29.294 28.738 0.065 0.000 1.051 328 Q HN 0.704 nan 8.270 nan 0.000 0.538 329 C N 0.764 120.062 119.300 -0.004 0.000 2.698 329 C HA 0.732 5.206 4.460 0.024 0.000 0.309 329 C C -1.594 173.391 174.990 -0.009 0.000 1.186 329 C CA -0.885 58.130 59.018 -0.006 0.000 1.474 329 C CB 0.937 28.669 27.740 -0.013 0.000 2.020 329 C HN 0.363 nan 8.230 nan 0.000 0.474 330 L N 6.017 127.232 121.223 -0.014 0.000 2.404 330 L HA 0.770 5.124 4.340 0.024 0.000 0.272 330 L C -1.134 175.708 176.870 -0.047 0.000 0.980 330 L CA -0.075 54.748 54.840 -0.029 0.000 0.836 330 L CB 1.754 43.796 42.059 -0.028 0.000 1.238 330 L HN 0.488 nan 8.230 nan 0.000 0.408 331 V N 6.794 126.657 119.914 -0.084 0.000 2.370 331 V HA 0.461 4.595 4.120 0.024 0.000 0.283 331 V C 0.106 176.117 176.094 -0.140 0.000 1.023 331 V CA -0.290 61.917 62.300 -0.154 0.000 0.857 331 V CB 1.485 33.059 31.823 -0.415 0.000 0.985 331 V HN 0.614 nan 8.190 nan 0.000 0.443 332 I N 4.214 124.745 120.570 -0.065 0.000 2.337 332 I HA 0.341 4.525 4.170 0.024 0.000 0.285 332 I C -0.305 175.840 176.117 0.047 0.000 1.041 332 I CA -0.187 61.095 61.300 -0.030 0.000 1.199 332 I CB 1.034 39.021 38.000 -0.022 0.000 1.370 332 I HN 0.490 nan 8.210 nan 0.000 0.470 333 D N 6.702 127.088 120.400 -0.023 0.000 2.175 333 D HA 0.144 4.798 4.640 0.024 0.000 0.248 333 D C 0.141 176.476 176.300 0.059 0.000 1.047 333 D CA 0.131 54.140 54.000 0.015 0.000 0.883 333 D CB 0.976 41.709 40.800 -0.112 0.000 1.180 333 D HN 0.430 nan 8.370 nan 0.000 0.438 334 E N 1.593 121.854 120.200 0.103 0.000 2.210 334 E HA -0.254 4.110 4.350 0.024 0.000 0.201 334 E C 0.478 177.121 176.600 0.072 0.000 1.339 334 E CA 0.623 57.075 56.400 0.086 0.000 0.699 334 E CB -1.832 27.910 29.700 0.069 0.000 1.126 334 E HN 0.509 nan 8.360 nan 0.000 0.355 335 A N 1.372 124.235 122.820 0.071 0.000 1.978 335 A HA -0.248 4.086 4.320 0.024 0.000 0.220 335 A C 1.896 179.510 177.584 0.049 0.000 1.170 335 A CA 1.992 54.060 52.037 0.051 0.000 0.636 335 A CB -0.180 18.841 19.000 0.034 0.000 0.810 335 A HN 0.502 nan 8.150 nan 0.000 0.448 336 D N -0.458 119.971 120.400 0.048 0.000 2.123 336 D HA -0.165 4.489 4.640 0.024 0.000 0.200 336 D C 1.936 178.262 176.300 0.044 0.000 0.976 336 D CA 1.189 55.213 54.000 0.040 0.000 0.831 336 D CB -0.625 40.197 40.800 0.036 0.000 0.974 336 D HN 0.434 nan 8.370 nan 0.000 0.469 337 R N 0.016 120.547 120.500 0.052 0.000 2.096 337 R HA 0.019 4.373 4.340 0.024 0.000 0.235 337 R C 2.492 178.837 176.300 0.075 0.000 1.127 337 R CA 0.970 57.103 56.100 0.055 0.000 0.968 337 R CB -0.306 30.029 30.300 0.059 0.000 0.861 337 R HN 0.310 nan 8.270 nan 0.000 0.440 338 I N 0.590 121.216 120.570 0.094 0.000 2.252 338 I HA -0.288 3.896 4.170 0.024 0.000 0.245 338 I C 2.090 178.288 176.117 0.135 0.000 1.102 338 I CA 1.238 62.629 61.300 0.152 0.000 1.385 338 I CB -0.283 37.796 38.000 0.131 0.000 1.064 338 I HN 0.136 nan 8.210 nan 0.000 0.414 339 L N 0.322 121.591 121.223 0.078 0.000 2.056 339 L HA -0.190 4.164 4.340 0.024 0.000 0.207 339 L C 2.097 178.972 176.870 0.007 0.000 1.078 339 L CA 1.199 56.066 54.840 0.045 0.000 0.749 339 L CB -0.608 41.471 42.059 0.033 0.000 0.901 339 L HN 0.215 nan 8.230 nan 0.000 0.433 340 D N -0.631 119.774 120.400 0.009 0.000 2.149 340 D HA -0.139 4.515 4.640 0.024 0.000 0.201 340 D C 2.103 178.378 176.300 -0.042 0.000 0.972 340 D CA 0.929 54.922 54.000 -0.012 0.000 0.835 340 D CB -0.085 40.717 40.800 0.003 0.000 0.966 340 D HN 0.070 nan 8.370 nan 0.000 0.476 341 V N -0.111 119.783 119.914 -0.034 0.000 3.510 341 V HA 0.136 4.271 4.120 0.024 0.000 0.270 341 V C 1.059 176.964 176.094 -0.316 0.000 1.201 341 V CA 1.220 63.464 62.300 -0.094 0.000 1.166 341 V CB -0.424 31.410 31.823 0.018 0.000 0.825 341 V HN 0.442 nan 8.190 nan 0.000 0.484 342 G N -0.214 108.425 108.800 -0.269 0.000 2.207 342 G HA2 -0.228 3.746 3.960 0.024 0.000 0.216 342 G HA3 -0.228 3.746 3.960 0.024 0.000 0.216 342 G C -0.149 174.469 174.900 -0.469 0.000 1.053 342 G CA 0.022 44.910 45.100 -0.353 0.000 0.764 342 G HN 0.395 nan 8.290 nan 0.000 0.495 343 F N 0.359 120.308 119.950 -0.001 0.000 2.879 343 F HA 0.365 4.901 4.527 0.016 0.000 0.354 343 F C 1.484 177.282 175.800 -0.004 0.000 1.291 343 F CA -0.466 57.532 58.000 -0.003 0.000 1.238 343 F CB 0.582 39.580 39.000 -0.003 0.000 1.005 343 F HN 0.375 nan 8.300 nan 0.000 0.508 344 E N 0.455 120.732 120.200 0.128 0.000 2.015 344 E HA -0.159 4.206 4.350 0.024 0.000 0.191 344 E C 1.716 178.363 176.600 0.078 0.000 0.991 344 E CA 1.442 57.891 56.400 0.080 0.000 0.802 344 E CB 0.267 29.990 29.700 0.039 0.000 0.759 344 E HN 0.225 nan 8.360 nan 0.000 0.447 345 E N 0.412 120.658 120.200 0.077 0.000 2.150 345 E HA -0.176 4.188 4.350 0.024 0.000 0.193 345 E C 1.966 178.610 176.600 0.073 0.000 0.985 345 E CA 0.921 57.359 56.400 0.063 0.000 0.814 345 E CB -0.011 29.720 29.700 0.052 0.000 0.752 345 E HN 0.291 nan 8.360 nan 0.000 0.466 346 E N 0.895 121.170 120.200 0.125 0.000 2.047 346 E HA -0.093 4.271 4.350 0.024 0.000 0.191 346 E C 2.239 178.851 176.600 0.020 0.000 0.987 346 E CA 0.459 56.910 56.400 0.085 0.000 0.799 346 E CB -0.323 29.454 29.700 0.129 0.000 0.752 346 E HN 0.136 nan 8.360 nan 0.000 0.449 347 L N 0.728 121.973 121.223 0.037 0.000 2.013 347 L HA -0.307 4.047 4.340 0.024 0.000 0.212 347 L C 2.219 179.089 176.870 -0.001 0.000 1.073 347 L CA 1.612 56.456 54.840 0.007 0.000 0.753 347 L CB -0.288 41.789 42.059 0.029 0.000 0.890 347 L HN 0.113 nan 8.230 nan 0.000 0.432 348 K N -0.810 119.598 120.400 0.013 0.000 2.057 348 K HA -0.238 4.096 4.320 0.024 0.000 0.207 348 K C 2.420 179.020 176.600 0.000 0.000 1.049 348 K CA 1.771 58.062 56.287 0.007 0.000 0.931 348 K CB -0.319 32.189 32.500 0.014 0.000 0.714 348 K HN 0.445 nan 8.250 nan 0.000 0.440 349 Q N 0.818 120.619 119.800 0.002 0.000 2.123 349 Q HA -0.079 4.275 4.340 0.024 0.000 0.199 349 Q C 2.229 178.214 176.000 -0.024 0.000 0.966 349 Q CA 1.669 57.470 55.803 -0.004 0.000 0.845 349 Q CB -1.230 27.511 28.738 0.005 0.000 0.907 349 Q HN 0.463 nan 8.270 nan 0.000 0.439 350 I N -1.649 118.896 120.570 -0.043 0.000 2.163 350 I HA -0.124 4.060 4.170 0.024 0.000 0.240 350 I C 2.467 178.541 176.117 -0.073 0.000 1.081 350 I CA 1.597 62.848 61.300 -0.082 0.000 1.353 350 I CB -1.194 36.748 38.000 -0.096 0.000 1.054 350 I HN 0.586 nan 8.210 nan 0.000 0.407 351 I N 0.902 121.444 120.570 -0.046 0.000 2.151 351 I HA -0.299 3.885 4.170 0.024 0.000 0.243 351 I C 2.857 178.963 176.117 -0.017 0.000 1.080 351 I CA 2.597 63.878 61.300 -0.031 0.000 1.339 351 I CB -0.744 37.243 38.000 -0.021 0.000 1.039 351 I HN 0.397 nan 8.210 nan 0.000 0.409 352 K N 0.571 120.964 120.400 -0.011 0.000 2.074 352 K HA -0.184 4.150 4.320 0.024 0.000 0.209 352 K C 1.920 178.527 176.600 0.011 0.000 1.048 352 K CA 1.476 57.764 56.287 0.001 0.000 0.926 352 K CB 0.017 32.519 32.500 0.004 0.000 0.713 352 K HN 0.154 nan 8.250 nan 0.000 0.444 353 L N 0.937 122.163 121.223 0.004 0.000 2.558 353 L HA 0.240 4.595 4.340 0.024 0.000 0.225 353 L C 0.976 177.896 176.870 0.083 0.000 1.128 353 L CA 0.209 55.074 54.840 0.042 0.000 0.868 353 L CB -0.761 41.315 42.059 0.028 0.000 1.006 353 L HN 0.211 nan 8.230 nan 0.000 0.454 354 L N 0.172 121.408 121.223 0.023 0.000 2.375 354 L HA 0.382 4.737 4.340 0.024 0.000 0.271 354 L C -1.928 174.978 176.870 0.061 0.000 1.107 354 L CA -1.915 52.955 54.840 0.049 0.000 0.806 354 L CB 0.733 42.784 42.059 -0.014 0.000 1.146 354 L HN 0.001 nan 8.230 nan 0.000 0.447 355 P HA 0.051 nan 4.420 nan 0.000 0.268 355 P C 0.221 177.539 177.300 0.031 0.000 1.205 355 P CA -0.046 63.083 63.100 0.049 0.000 0.771 355 P CB 0.602 32.333 31.700 0.052 0.000 0.858 356 T N 1.069 115.636 114.554 0.021 0.000 3.043 356 T HA 0.011 4.376 4.350 0.024 0.000 0.263 356 T C 0.904 175.612 174.700 0.013 0.000 1.094 356 T CA 0.552 62.660 62.100 0.013 0.000 1.127 356 T CB -0.074 68.799 68.868 0.009 0.000 0.905 356 T HN 0.207 nan 8.240 nan 0.000 0.490 357 R N 3.193 123.704 120.500 0.018 0.000 2.878 357 R HA 0.269 4.623 4.340 0.024 0.000 0.239 357 R C 0.181 176.497 176.300 0.027 0.000 1.515 357 R CA 0.172 56.283 56.100 0.020 0.000 1.210 357 R CB -0.461 29.851 30.300 0.020 0.000 1.209 357 R HN 0.605 nan 8.270 nan 0.000 0.610 358 R N -0.464 120.049 120.500 0.020 0.000 2.741 358 R HA 0.195 4.549 4.340 0.024 0.000 0.276 358 R C -1.439 174.867 176.300 0.011 0.000 1.028 358 R CA -0.929 55.184 56.100 0.022 0.000 0.865 358 R CB 1.036 31.350 30.300 0.023 0.000 1.268 358 R HN 0.170 nan 8.270 nan 0.000 0.475 359 Q N 1.081 120.887 119.800 0.010 0.000 2.257 359 Q HA 0.428 4.782 4.340 0.024 0.000 0.255 359 Q C -1.208 174.788 176.000 -0.007 0.000 0.920 359 Q CA -0.406 55.399 55.803 0.002 0.000 0.927 359 Q CB 1.926 30.670 28.738 0.009 0.000 1.229 359 Q HN 0.649 nan 8.270 nan 0.000 0.433 360 T N 5.427 119.969 114.554 -0.020 0.000 2.881 360 T HA 0.450 4.814 4.350 0.024 0.000 0.291 360 T C -0.557 174.103 174.700 -0.067 0.000 0.990 360 T CA -0.688 61.390 62.100 -0.037 0.000 0.976 360 T CB 0.669 69.514 68.868 -0.039 0.000 0.970 360 T HN 0.663 nan 8.240 nan 0.000 0.438 361 M N 3.296 122.848 119.600 -0.079 0.000 2.383 361 M HA 0.740 5.234 4.480 0.024 0.000 0.325 361 M C -1.622 174.514 176.300 -0.273 0.000 1.092 361 M CA -1.078 54.108 55.300 -0.190 0.000 0.961 361 M CB 2.088 34.609 32.600 -0.131 0.000 1.672 361 M HN 0.474 nan 8.290 nan 0.000 0.438 362 L N 3.876 124.837 121.223 -0.436 0.000 2.346 362 L HA 0.733 5.087 4.340 0.024 0.000 0.276 362 L C -2.001 174.544 176.870 -0.540 0.000 1.006 362 L CA -0.433 54.215 54.840 -0.321 0.000 0.817 362 L CB 1.651 43.609 42.059 -0.169 0.000 1.272 362 L HN 0.779 nan 8.230 nan 0.000 0.421 363 F N 3.182 123.107 119.950 -0.041 0.000 2.507 363 F HA 0.596 5.137 4.527 0.024 0.000 0.328 363 F C -0.113 175.688 175.800 0.001 0.000 1.136 363 F CA -0.498 57.499 58.000 -0.005 0.000 0.930 363 F CB 2.192 41.201 39.000 0.015 0.000 1.166 363 F HN 0.394 nan 8.300 nan 0.000 0.436 364 S N 1.142 116.932 115.700 0.151 0.000 2.536 364 S HA 0.735 5.219 4.470 0.024 0.000 0.271 364 S C 0.091 174.745 174.600 0.090 0.000 1.134 364 S CA -0.305 57.959 58.200 0.106 0.000 0.897 364 S CB 1.704 64.941 63.200 0.061 0.000 1.094 364 S HN 0.762 nan 8.310 nan 0.000 0.473 365 A N 2.069 124.937 122.820 0.080 0.000 1.968 365 A HA 0.280 4.614 4.320 0.024 0.000 0.217 365 A C 1.400 179.012 177.584 0.047 0.000 1.169 365 A CA 1.486 53.563 52.037 0.066 0.000 0.638 365 A CB -0.966 18.069 19.000 0.059 0.000 0.812 365 A HN 1.478 nan 8.150 nan 0.000 0.446 366 T N -2.693 111.885 114.554 0.040 0.000 2.888 366 T HA 0.601 4.965 4.350 0.024 0.000 0.284 366 T C -0.715 173.999 174.700 0.024 0.000 1.017 366 T CA -0.693 61.424 62.100 0.029 0.000 1.022 366 T CB 1.586 70.469 68.868 0.025 0.000 1.013 366 T HN 0.104 nan 8.240 nan 0.000 0.465 367 Q N 1.777 121.587 119.800 0.017 0.000 2.769 367 Q HA 0.450 4.804 4.340 0.024 0.000 0.375 367 Q C 0.694 176.698 176.000 0.007 0.000 0.996 367 Q CA -0.166 55.643 55.803 0.010 0.000 1.042 367 Q CB 0.422 29.164 28.738 0.006 0.000 1.329 367 Q HN 1.047 nan 8.270 nan 0.000 0.427 368 T N -0.757 113.803 114.554 0.009 0.000 2.698 368 T HA 0.181 4.545 4.350 0.024 0.000 0.295 368 T C 1.046 175.749 174.700 0.004 0.000 1.007 368 T CA -0.256 61.848 62.100 0.007 0.000 0.980 368 T CB 0.498 69.371 68.868 0.009 0.000 1.036 368 T HN 0.382 nan 8.240 nan 0.000 0.526 369 R N -0.350 120.152 120.500 0.003 0.000 2.092 369 R HA -0.068 4.286 4.340 0.024 0.000 0.231 369 R C 2.721 179.022 176.300 0.002 0.000 1.119 369 R CA 1.440 57.540 56.100 0.001 0.000 0.970 369 R CB -0.140 30.160 30.300 0.001 0.000 0.864 369 R HN 0.494 nan 8.270 nan 0.000 0.440 370 K N -0.589 119.814 120.400 0.004 0.000 2.148 370 K HA -0.038 4.296 4.320 0.024 0.000 0.204 370 K C 2.019 178.622 176.600 0.006 0.000 1.050 370 K CA 1.245 57.536 56.287 0.006 0.000 0.942 370 K CB -0.491 32.014 32.500 0.008 0.000 0.724 370 K HN 0.134 nan 8.250 nan 0.000 0.446 371 V N 1.351 121.268 119.914 0.006 0.000 2.295 371 V HA -0.242 3.892 4.120 0.024 0.000 0.246 371 V C 2.284 178.375 176.094 -0.005 0.000 1.049 371 V CA 1.976 64.278 62.300 0.003 0.000 1.024 371 V CB -0.594 31.232 31.823 0.005 0.000 0.648 371 V HN 0.522 nan 8.190 nan 0.000 0.447 372 E N 0.077 120.274 120.200 -0.005 0.000 2.110 372 E HA -0.239 4.125 4.350 0.024 0.000 0.193 372 E C 1.929 178.524 176.600 -0.009 0.000 0.988 372 E CA 1.466 57.860 56.400 -0.009 0.000 0.804 372 E CB -0.208 29.488 29.700 -0.007 0.000 0.745 372 E HN 0.594 nan 8.360 nan 0.000 0.458 373 D N 0.424 120.821 120.400 -0.005 0.000 2.178 373 D HA -0.118 4.536 4.640 0.024 0.000 0.202 373 D C 1.844 178.141 176.300 -0.005 0.000 0.974 373 D CA 0.540 54.538 54.000 -0.004 0.000 0.841 373 D CB -0.051 40.749 40.800 -0.000 0.000 0.953 373 D HN 0.075 nan 8.370 nan 0.000 0.478 374 L N 0.399 121.619 121.223 -0.005 0.000 2.095 374 L HA 0.076 4.430 4.340 0.024 0.000 0.204 374 L C 2.085 178.945 176.870 -0.015 0.000 1.080 374 L CA 1.265 56.101 54.840 -0.006 0.000 0.759 374 L CB -0.447 41.611 42.059 -0.001 0.000 0.914 374 L HN -0.043 nan 8.230 nan 0.000 0.439 375 A N 0.069 122.876 122.820 -0.021 0.000 1.908 375 A HA -0.237 4.097 4.320 0.024 0.000 0.218 375 A C 2.616 180.184 177.584 -0.027 0.000 1.181 375 A CA 2.305 54.323 52.037 -0.032 0.000 0.627 375 A CB -0.998 17.979 19.000 -0.039 0.000 0.818 375 A HN 0.459 nan 8.150 nan 0.000 0.445 376 R N -0.094 120.394 120.500 -0.020 0.000 2.127 376 R HA -0.001 4.353 4.340 0.024 0.000 0.238 376 R C 1.953 178.245 176.300 -0.014 0.000 1.134 376 R CA 1.792 57.883 56.100 -0.016 0.000 0.975 376 R CB -1.279 29.014 30.300 -0.012 0.000 0.865 376 R HN 0.691 nan 8.270 nan 0.000 0.447 377 I N 0.741 121.303 120.570 -0.013 0.000 2.206 377 I HA -0.167 4.017 4.170 0.024 0.000 0.239 377 I C 2.720 178.828 176.117 -0.015 0.000 1.078 377 I CA 1.750 63.043 61.300 -0.011 0.000 1.367 377 I CB -0.075 37.920 38.000 -0.008 0.000 1.078 377 I HN 0.477 nan 8.210 nan 0.000 0.413 378 S N 0.098 115.786 115.700 -0.020 0.000 2.470 378 S HA 0.132 4.616 4.470 0.024 0.000 0.225 378 S C 0.657 175.240 174.600 -0.029 0.000 1.006 378 S CA 0.180 58.366 58.200 -0.024 0.000 0.934 378 S CB -0.257 62.926 63.200 -0.030 0.000 0.778 378 S HN 0.053 nan 8.310 nan 0.000 0.517 379 L N 1.298 122.502 121.223 -0.032 0.000 2.347 379 L HA 0.556 4.910 4.340 0.024 0.000 0.268 379 L C 1.027 177.881 176.870 -0.026 0.000 1.019 379 L CA -0.449 54.370 54.840 -0.036 0.000 0.806 379 L CB 1.425 43.455 42.059 -0.048 0.000 1.339 379 L HN 0.161 nan 8.230 nan 0.000 0.463 380 K N -0.402 119.983 120.400 -0.026 0.000 2.506 380 K HA 0.371 4.705 4.320 0.024 0.000 0.237 380 K C -0.231 176.357 176.600 -0.019 0.000 1.276 380 K CA -0.339 55.937 56.287 -0.019 0.000 0.753 380 K CB 0.417 32.909 32.500 -0.015 0.000 1.627 380 K HN 0.156 nan 8.250 nan 0.000 0.397 381 K N 2.027 122.415 120.400 -0.020 0.000 2.954 381 K HA 0.233 4.567 4.320 0.024 0.000 0.171 381 K C -1.006 175.579 176.600 -0.024 0.000 1.079 381 K CA -0.055 56.221 56.287 -0.019 0.000 0.908 381 K CB 1.592 34.083 32.500 -0.014 0.000 1.142 381 K HN 0.385 nan 8.250 nan 0.000 0.613 382 E N 2.498 122.679 120.200 -0.031 0.000 2.398 382 E HA 0.147 4.511 4.350 0.024 0.000 0.263 382 E C -2.326 174.252 176.600 -0.037 0.000 1.046 382 E CA -1.484 54.891 56.400 -0.041 0.000 0.908 382 E CB -0.597 29.070 29.700 -0.056 0.000 0.963 382 E HN 0.126 nan 8.360 nan 0.000 0.431 383 P HA 0.444 nan 4.420 nan 0.000 0.278 383 P C -1.075 176.197 177.300 -0.047 0.000 1.238 383 P CA -0.479 62.599 63.100 -0.036 0.000 0.794 383 P CB 0.762 32.442 31.700 -0.032 0.000 0.955 384 L N 1.747 122.948 121.223 -0.036 0.000 2.346 384 L HA 0.439 4.793 4.340 0.024 0.000 0.274 384 L C -0.352 176.503 176.870 -0.024 0.000 1.007 384 L CA -0.651 54.166 54.840 -0.038 0.000 0.818 384 L CB 1.662 43.703 42.059 -0.029 0.000 1.284 384 L HN 0.272 nan 8.230 nan 0.000 0.424 385 Y N 1.413 121.699 120.300 -0.023 0.000 2.331 385 Y HA 0.724 5.288 4.550 0.024 0.000 0.326 385 Y C -0.036 175.872 175.900 0.013 0.000 1.020 385 Y CA -1.511 56.590 58.100 0.003 0.000 1.136 385 Y CB 1.822 40.293 38.460 0.018 0.000 1.157 385 Y HN 0.441 nan 8.280 nan 0.000 0.444 386 V N 0.000 119.926 119.914 0.019 0.000 2.409 386 V HA 0.000 4.134 4.120 0.024 0.000 0.244 386 V CA 0.000 62.314 62.300 0.023 0.000 1.235 386 V CB 0.000 31.831 31.823 0.014 0.000 1.184 386 V HN 0.000 nan 8.190 nan 0.000 0.556