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 3dxk_1_B DATA FIRST_RESID 141 DATA SEQUENCE QAVLTLYAQG LLXGVVVDSG 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 KIRIEDPPRR KH 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 0.000 176.031 176.000 0.051 0.000 1.003 141 Q CA 0.000 55.841 55.803 0.063 0.000 1.022 141 Q CB 0.000 28.774 28.738 0.059 0.000 1.108 142 A N 1.322 124.157 122.820 0.025 0.000 1.997 142 A HA 0.166 4.487 4.320 0.002 0.000 0.221 142 A C 2.509 180.101 177.584 0.013 0.000 1.172 142 A CA 3.768 55.803 52.037 -0.003 0.000 0.645 142 A CB -1.308 17.651 19.000 -0.070 0.000 0.813 142 A HN 1.693 nan 8.150 nan 0.000 0.454 143 V N -0.661 119.281 119.914 0.048 0.000 2.237 143 V HA 0.044 4.165 4.120 0.002 0.000 0.245 143 V C 3.023 179.172 176.094 0.092 0.000 1.046 143 V CA 3.473 65.841 62.300 0.114 0.000 1.007 143 V CB -1.448 30.542 31.823 0.278 0.000 0.638 143 V HN 0.860 nan 8.190 nan 0.000 0.445 144 L N -0.227 121.045 121.223 0.081 0.000 2.012 144 L HA -0.088 4.254 4.340 0.002 0.000 0.210 144 L C 2.921 179.818 176.870 0.045 0.000 1.073 144 L CA 4.211 59.084 54.840 0.055 0.000 0.748 144 L CB -2.316 39.768 42.059 0.041 0.000 0.891 144 L HN 0.764 nan 8.230 nan 0.000 0.431 145 T N -1.002 113.579 114.554 0.045 0.000 2.737 145 T HA 0.048 4.399 4.350 0.002 0.000 0.269 145 T C 2.321 177.051 174.700 0.048 0.000 1.040 145 T CA 3.824 65.949 62.100 0.042 0.000 1.142 145 T CB -0.861 68.030 68.868 0.040 0.000 0.861 145 T HN 1.311 nan 8.240 nan 0.000 0.456 146 L N -0.133 121.124 121.223 0.057 0.000 2.240 146 L HA 0.384 4.725 4.340 0.002 0.000 0.211 146 L C 2.927 179.838 176.870 0.069 0.000 1.106 146 L CA 2.132 57.016 54.840 0.073 0.000 0.793 146 L CB -2.418 39.692 42.059 0.084 0.000 0.927 146 L HN 0.830 nan 8.230 nan 0.000 0.446 147 Y N -1.267 119.068 120.300 0.058 0.000 2.070 147 Y HA -0.006 4.545 4.550 0.002 0.000 0.279 147 Y C 3.102 179.025 175.900 0.038 0.000 1.134 147 Y CA 2.683 60.811 58.100 0.047 0.000 1.113 147 Y CB -1.489 36.995 38.460 0.040 0.000 0.981 147 Y HN 0.631 nan 8.280 nan 0.000 0.487 148 A N -0.064 122.774 122.820 0.031 0.000 1.903 148 A HA -0.209 4.112 4.320 0.002 0.000 0.219 148 A C 2.147 179.749 177.584 0.030 0.000 1.191 148 A CA 3.352 55.403 52.037 0.024 0.000 0.638 148 A CB -1.538 17.474 19.000 0.019 0.000 0.823 148 A HN 1.425 nan 8.150 nan 0.000 0.451 149 Q N -1.207 118.617 119.800 0.040 0.000 2.515 149 Q HA 0.352 4.693 4.340 0.002 0.000 0.212 149 Q C 1.681 177.711 176.000 0.051 0.000 0.970 149 Q CA 1.437 57.265 55.803 0.043 0.000 0.941 149 Q CB -1.589 27.180 28.738 0.051 0.000 0.998 149 Q HN 2.336 nan 8.270 nan 0.000 0.518 150 G N -2.376 106.454 108.800 0.049 0.000 2.333 150 G HA2 0.247 4.208 3.960 0.002 0.000 0.296 150 G HA3 0.247 4.208 3.960 0.002 0.000 0.296 150 G C 0.141 175.082 174.900 0.068 0.000 1.059 150 G CA 0.585 45.714 45.100 0.049 0.000 1.050 150 G HN 1.755 nan 8.290 nan 0.000 0.508 151 L N -2.405 118.866 121.223 0.080 0.000 2.403 151 L HA 1.178 5.519 4.340 0.002 0.000 0.253 151 L C 0.302 177.222 176.870 0.084 0.000 1.045 151 L CA -0.447 54.455 54.840 0.103 0.000 0.845 151 L CB 1.257 43.419 42.059 0.172 0.000 1.447 151 L HN 2.107 nan 8.230 nan 0.000 0.411 155 V N -0.136 119.812 119.914 0.056 0.000 2.547 155 V HA 0.704 4.825 4.120 0.002 0.000 0.299 155 V C -0.285 175.797 176.094 -0.021 0.000 1.040 155 V CA -0.728 61.495 62.300 -0.130 0.000 0.913 155 V CB 1.616 33.306 31.823 -0.221 0.000 0.992 155 V HN 0.622 nan 8.190 nan 0.000 0.449 156 V N 4.372 124.260 119.914 -0.043 0.000 2.349 156 V HA 0.330 4.452 4.120 0.002 0.000 0.284 156 V C -0.277 175.816 176.094 -0.001 0.000 1.014 156 V CA -0.513 61.785 62.300 -0.004 0.000 0.826 156 V CB 1.826 33.648 31.823 -0.000 0.000 1.009 156 V HN 0.640 nan 8.190 nan 0.000 0.431 157 V N 4.692 124.614 119.914 0.015 0.000 2.368 157 V HA 0.391 4.512 4.120 0.002 0.000 0.266 157 V C -0.062 176.046 176.094 0.023 0.000 1.045 157 V CA -0.174 62.137 62.300 0.018 0.000 0.899 157 V CB 1.270 33.107 31.823 0.023 0.000 1.006 157 V HN 0.877 nan 8.190 nan 0.000 0.470 158 D N 3.765 124.181 120.400 0.027 0.000 2.629 158 D HA 0.442 5.083 4.640 0.002 0.000 0.250 158 D C -1.085 175.204 176.300 -0.019 0.000 1.126 158 D CA -0.111 53.900 54.000 0.019 0.000 0.852 158 D CB 2.318 43.144 40.800 0.044 0.000 1.335 158 D HN 0.497 nan 8.370 nan 0.000 0.518 159 S N 2.308 117.991 115.700 -0.028 0.000 2.614 159 S HA 0.757 5.228 4.470 0.002 0.000 0.288 159 S C -0.180 174.393 174.600 -0.044 0.000 1.137 159 S CA -0.357 57.812 58.200 -0.052 0.000 0.992 159 S CB 1.304 64.489 63.200 -0.025 0.000 1.026 159 S HN 0.588 nan 8.310 nan 0.000 0.486 160 G N 2.799 111.567 108.800 -0.054 0.000 3.175 160 G HA2 0.384 4.345 3.960 0.002 0.000 0.153 160 G HA3 0.384 4.345 3.960 0.002 0.000 0.153 160 G C -0.361 174.530 174.900 -0.015 0.000 1.216 160 G CA -0.309 44.772 45.100 -0.032 0.000 0.943 160 G HN 0.607 nan 8.290 nan 0.000 0.611 161 D N -0.448 119.953 120.400 0.001 0.000 2.162 161 D HA 0.105 4.746 4.640 0.002 0.000 0.205 161 D C 2.360 178.671 176.300 0.019 0.000 0.964 161 D CA 1.229 55.248 54.000 0.031 0.000 0.847 161 D CB -0.085 40.745 40.800 0.050 0.000 0.988 161 D HN 0.378 nan 8.370 nan 0.000 0.480 162 G N -0.209 108.586 108.800 -0.008 0.000 2.404 162 G HA2 0.153 4.114 3.960 0.002 0.000 0.213 162 G HA3 0.153 4.114 3.960 0.002 0.000 0.213 162 G C 0.446 175.312 174.900 -0.057 0.000 1.189 162 G CA 0.646 45.733 45.100 -0.022 0.000 0.796 162 G HN 0.258 nan 8.290 nan 0.000 0.532 163 V N -1.443 118.400 119.914 -0.118 0.000 3.282 163 V HA 0.592 4.713 4.120 0.002 0.000 0.295 163 V C -1.374 174.539 176.094 -0.303 0.000 1.451 163 V CA -0.665 61.517 62.300 -0.197 0.000 1.062 163 V CB 1.940 33.622 31.823 -0.235 0.000 1.128 163 V HN 0.145 nan 8.190 nan 0.000 0.456 164 T N 2.614 117.004 114.554 -0.275 0.000 2.824 164 T HA 0.682 5.033 4.350 0.002 0.000 0.280 164 T C -1.136 173.432 174.700 -0.220 0.000 0.995 164 T CA -0.124 61.848 62.100 -0.214 0.000 1.009 164 T CB 0.700 69.513 68.868 -0.091 0.000 0.955 164 T HN 0.762 nan 8.240 nan 0.000 0.452 165 H N 1.081 120.138 119.070 -0.022 0.000 2.667 165 H HA 0.463 5.020 4.556 0.002 0.000 0.353 165 H C -0.580 174.722 175.328 -0.044 0.000 1.072 165 H CA -0.852 55.176 56.048 -0.033 0.000 1.214 165 H CB 1.581 31.324 29.762 -0.032 0.000 1.600 165 H HN 0.413 nan 8.280 nan 0.000 0.527 166 I N 3.804 124.417 120.570 0.073 0.000 2.347 166 I HA 0.162 4.333 4.170 0.002 0.000 0.283 166 I C -0.451 175.628 176.117 -0.064 0.000 1.058 166 I CA -0.375 60.921 61.300 -0.007 0.000 1.202 166 I CB 0.424 38.411 38.000 -0.023 0.000 1.386 166 I HN 0.554 nan 8.210 nan 0.000 0.475 167 C N 7.963 127.215 119.300 -0.081 0.000 2.206 167 C HA 0.350 4.811 4.460 0.002 0.000 0.324 167 C C -1.950 172.927 174.990 -0.188 0.000 1.120 167 C CA -1.663 57.267 59.018 -0.146 0.000 1.546 167 C CB -0.408 27.249 27.740 -0.139 0.000 2.023 167 C HN 0.473 nan 8.230 nan 0.000 0.448 168 P HA 0.308 nan 4.420 nan 0.000 0.276 168 P C -0.784 176.403 177.300 -0.188 0.000 1.230 168 P CA 0.274 63.142 63.100 -0.388 0.000 0.776 168 P CB 1.393 32.745 31.700 -0.579 0.000 0.888 169 V N 4.834 124.738 119.914 -0.016 0.000 2.531 169 V HA 0.224 4.345 4.120 0.002 0.000 0.301 169 V C -0.842 175.484 176.094 0.388 0.000 1.034 169 V CA -0.611 61.757 62.300 0.113 0.000 0.865 169 V CB 1.612 33.460 31.823 0.043 0.000 0.995 169 V HN 0.449 nan 8.190 nan 0.000 0.424 170 Y N 4.845 125.244 120.300 0.164 0.000 2.342 170 Y HA 0.339 4.891 4.550 0.002 0.000 0.338 170 Y C 1.171 177.108 175.900 0.062 0.000 0.965 170 Y CA -1.709 56.461 58.100 0.117 0.000 1.159 170 Y CB 0.860 39.374 38.460 0.090 0.000 1.157 170 Y HN 0.991 nan 8.280 nan 0.000 0.486 171 E N 2.894 123.036 120.200 -0.098 0.000 2.237 171 E HA -0.293 4.058 4.350 0.002 0.000 0.223 171 E C 0.579 177.111 176.600 -0.114 0.000 1.349 171 E CA 1.079 57.350 56.400 -0.216 0.000 0.715 171 E CB -1.461 27.934 29.700 -0.508 0.000 1.143 171 E HN 0.997 nan 8.360 nan 0.000 0.364 172 G N -0.717 108.092 108.800 0.015 0.000 4.203 172 G HA2 0.135 4.096 3.960 0.002 0.000 0.197 172 G HA3 0.135 4.096 3.960 0.002 0.000 0.197 172 G C -0.274 174.758 174.900 0.221 0.000 1.112 172 G CA -0.135 45.008 45.100 0.073 0.000 0.856 172 G HN 0.317 nan 8.290 nan 0.000 0.317 173 F N 1.403 121.365 119.950 0.020 0.000 3.016 173 F HA 0.698 5.226 4.527 0.002 0.000 0.324 173 F C -0.135 175.691 175.800 0.043 0.000 1.196 173 F CA -0.375 57.640 58.000 0.025 0.000 0.929 173 F CB 1.191 40.196 39.000 0.008 0.000 1.440 173 F HN 0.452 nan 8.300 nan 0.000 0.505 174 S N 1.990 116.980 115.700 -1.184 0.000 2.632 174 S HA 0.759 5.230 4.470 0.002 0.000 0.271 174 S C -0.907 173.405 174.600 -0.480 0.000 1.260 174 S CA -0.622 57.090 58.200 -0.814 0.000 1.010 174 S CB 1.150 63.759 63.200 -0.985 0.000 0.965 174 S HN 0.708 nan 8.310 nan 0.000 0.534 175 L N -1.139 119.874 121.223 -0.351 0.000 2.388 175 L HA 0.500 4.841 4.340 0.002 0.000 0.267 175 L C -2.590 174.022 176.870 -0.430 0.000 0.995 175 L CA -2.298 52.306 54.840 -0.393 0.000 0.864 175 L CB 1.191 42.927 42.059 -0.538 0.000 1.216 175 L HN 0.329 nan 8.230 nan 0.000 0.430 176 P HA -0.228 nan 4.420 nan 0.000 0.217 176 P C 0.041 177.262 177.300 -0.132 0.000 1.158 176 P CA 1.620 64.627 63.100 -0.156 0.000 0.887 176 P CB -0.208 31.463 31.700 -0.048 0.000 0.792 177 H N -1.589 117.467 119.070 -0.024 0.000 2.848 177 H HA 0.334 4.892 4.556 0.002 0.000 0.317 177 H C 0.876 176.183 175.328 -0.034 0.000 1.046 177 H CA -0.156 55.879 56.048 -0.022 0.000 1.470 177 H CB -0.249 29.508 29.762 -0.008 0.000 1.483 177 H HN -0.012 nan 8.280 nan 0.000 0.548 178 L N 0.545 121.791 121.223 0.038 0.000 2.614 178 L HA -0.219 4.122 4.340 0.002 0.000 0.457 178 L C -0.003 176.815 176.870 -0.087 0.000 0.720 178 L CA 1.142 55.972 54.840 -0.017 0.000 2.903 178 L CB -1.313 40.735 42.059 -0.018 0.000 0.873 178 L HN 0.718 nan 8.230 nan 0.000 0.686 179 T N 2.495 116.977 114.554 -0.119 0.000 2.729 179 T HA 0.494 4.845 4.350 0.002 0.000 0.296 179 T C 0.356 175.007 174.700 -0.081 0.000 0.928 179 T CA -0.058 61.965 62.100 -0.129 0.000 1.045 179 T CB 0.922 69.683 68.868 -0.179 0.000 0.902 179 T HN 0.129 nan 8.240 nan 0.000 0.500 180 R N 2.488 122.956 120.500 -0.052 0.000 3.055 180 R HA 0.744 5.086 4.340 0.002 0.000 0.231 180 R C -0.309 176.014 176.300 0.038 0.000 1.443 180 R CA -1.118 54.975 56.100 -0.012 0.000 1.063 180 R CB 1.401 31.700 30.300 -0.003 0.000 1.514 180 R HN 0.404 nan 8.270 nan 0.000 0.510 181 R N 0.610 121.151 120.500 0.069 0.000 2.574 181 R HA 0.358 4.699 4.340 0.002 0.000 0.288 181 R C -1.307 175.025 176.300 0.054 0.000 1.004 181 R CA -0.730 55.455 56.100 0.141 0.000 0.895 181 R CB 1.897 32.313 30.300 0.194 0.000 1.191 181 R HN 0.340 nan 8.270 nan 0.000 0.444 182 L N 3.882 125.117 121.223 0.020 0.000 2.255 182 L HA 0.229 4.571 4.340 0.002 0.000 0.289 182 L C -0.089 176.762 176.870 -0.032 0.000 1.046 182 L CA -0.413 54.416 54.840 -0.019 0.000 0.816 182 L CB 1.013 43.045 42.059 -0.046 0.000 1.197 182 L HN 0.726 nan 8.230 nan 0.000 0.427 183 D N 4.601 124.989 120.400 -0.021 0.000 2.348 183 D HA 0.018 4.659 4.640 0.002 0.000 0.248 183 D C 0.233 176.516 176.300 -0.029 0.000 1.142 183 D CA 0.193 54.180 54.000 -0.023 0.000 0.904 183 D CB -0.333 40.460 40.800 -0.011 0.000 0.901 183 D HN 0.405 nan 8.370 nan 0.000 0.523 184 I N -3.829 116.720 120.570 -0.035 0.000 2.499 184 I HA 0.819 4.991 4.170 0.002 0.000 0.288 184 I C -0.821 175.287 176.117 -0.014 0.000 1.048 184 I CA -1.316 59.970 61.300 -0.024 0.000 1.062 184 I CB 2.018 39.999 38.000 -0.031 0.000 1.238 184 I HN -0.084 nan 8.210 nan 0.000 0.426 185 A N 4.454 127.279 122.820 0.008 0.000 2.701 185 A HA 0.853 5.174 4.320 0.002 0.000 0.290 185 A C 1.048 178.676 177.584 0.073 0.000 1.267 185 A CA -0.110 51.942 52.037 0.026 0.000 0.709 185 A CB 0.136 19.129 19.000 -0.012 0.000 1.352 185 A HN 0.954 nan 8.150 nan 0.000 0.519 186 G N 0.155 109.001 108.800 0.076 0.000 2.833 186 G HA2 -0.344 3.617 3.960 0.002 0.000 0.226 186 G HA3 -0.344 3.617 3.960 0.002 0.000 0.226 186 G C 1.432 176.407 174.900 0.125 0.000 1.228 186 G CA 1.824 46.984 45.100 0.101 0.000 0.779 186 G HN 0.814 nan 8.290 nan 0.000 0.651 187 R N 0.245 120.836 120.500 0.152 0.000 2.133 187 R HA -0.139 4.202 4.340 0.002 0.000 0.245 187 R C 2.308 178.736 176.300 0.214 0.000 1.137 187 R CA 1.797 58.054 56.100 0.261 0.000 0.947 187 R CB -0.657 29.779 30.300 0.226 0.000 0.865 187 R HN 0.405 nan 8.270 nan 0.000 0.437 188 D N 0.353 120.832 120.400 0.132 0.000 2.221 188 D HA -0.153 4.489 4.640 0.002 0.000 0.204 188 D C 1.890 178.261 176.300 0.117 0.000 0.982 188 D CA 1.175 55.235 54.000 0.101 0.000 0.857 188 D CB -0.087 40.738 40.800 0.043 0.000 0.934 188 D HN 0.354 nan 8.370 nan 0.000 0.475 189 I N 0.610 121.250 120.570 0.117 0.000 2.406 189 I HA -0.153 4.018 4.170 0.002 0.000 0.249 189 I C 2.281 178.435 176.117 0.061 0.000 1.122 189 I CA 0.782 62.148 61.300 0.111 0.000 1.431 189 I CB -0.176 37.891 38.000 0.110 0.000 1.087 189 I HN -0.117 nan 8.210 nan 0.000 0.424 190 T N 0.467 115.032 114.554 0.018 0.000 2.915 190 T HA -0.167 4.184 4.350 0.002 0.000 0.269 190 T C 2.007 176.664 174.700 -0.072 0.000 1.071 190 T CA 1.111 63.120 62.100 -0.153 0.000 1.132 190 T CB -0.221 68.407 68.868 -0.401 0.000 0.878 190 T HN 0.296 nan 8.240 nan 0.000 0.479 191 R N -0.550 120.040 120.500 0.150 0.000 2.093 191 R HA -0.060 4.281 4.340 0.002 0.000 0.224 191 R C 2.217 178.684 176.300 0.278 0.000 1.101 191 R CA 0.892 57.165 56.100 0.289 0.000 0.979 191 R CB -0.314 30.151 30.300 0.275 0.000 0.877 191 R HN 0.335 nan 8.270 nan 0.000 0.441 192 Y N 1.108 121.430 120.300 0.036 0.000 2.242 192 Y HA -0.148 4.403 4.550 0.002 0.000 0.291 192 Y C 1.795 177.660 175.900 -0.058 0.000 1.137 192 Y CA 0.858 58.955 58.100 -0.004 0.000 1.181 192 Y CB -0.450 37.986 38.460 -0.040 0.000 0.989 192 Y HN 0.112 nan 8.280 nan 0.000 0.527 193 L N 0.138 121.305 121.223 -0.093 0.000 2.191 193 L HA -0.174 4.168 4.340 0.002 0.000 0.212 193 L C 2.049 178.767 176.870 -0.253 0.000 1.103 193 L CA 1.539 56.223 54.840 -0.260 0.000 0.769 193 L CB -0.669 41.227 42.059 -0.271 0.000 0.908 193 L HN 0.251 nan 8.230 nan 0.000 0.438 194 I N -0.996 119.466 120.570 -0.179 0.000 2.339 194 I HA -0.226 3.945 4.170 0.002 0.000 0.245 194 I C 2.442 178.507 176.117 -0.088 0.000 1.096 194 I CA 0.980 62.140 61.300 -0.234 0.000 1.408 194 I CB -0.359 37.435 38.000 -0.343 0.000 1.092 194 I HN 0.248 nan 8.210 nan 0.000 0.423 195 K N 1.680 122.120 120.400 0.068 0.000 2.097 195 K HA -0.167 4.154 4.320 0.002 0.000 0.206 195 K C 2.145 178.765 176.600 0.033 0.000 1.049 195 K CA 1.390 57.758 56.287 0.135 0.000 0.933 195 K CB -0.060 32.606 32.500 0.276 0.000 0.717 195 K HN 0.272 nan 8.250 nan 0.000 0.442 196 L N 0.859 122.024 121.223 -0.096 0.000 2.141 196 L HA -0.141 4.200 4.340 0.002 0.000 0.209 196 L C 2.245 179.066 176.870 -0.081 0.000 1.094 196 L CA 0.804 55.537 54.840 -0.178 0.000 0.763 196 L CB -0.176 41.637 42.059 -0.409 0.000 0.908 196 L HN 0.237 nan 8.230 nan 0.000 0.437 197 L N -0.969 120.236 121.223 -0.030 0.000 2.341 197 L HA -0.088 4.254 4.340 0.002 0.000 0.214 197 L C 2.186 179.193 176.870 0.228 0.000 1.115 197 L CA 0.444 55.372 54.840 0.145 0.000 0.820 197 L CB -0.085 42.071 42.059 0.161 0.000 0.944 197 L HN 0.272 nan 8.230 nan 0.000 0.452 198 L N -0.826 120.481 121.223 0.141 0.000 2.395 198 L HA -0.126 4.215 4.340 0.002 0.000 0.218 198 L C 2.165 179.062 176.870 0.045 0.000 1.130 198 L CA 0.262 55.173 54.840 0.119 0.000 0.826 198 L CB 0.002 42.117 42.059 0.095 0.000 0.941 198 L HN 0.239 nan 8.230 nan 0.000 0.451 199 L N -0.722 120.515 121.223 0.024 0.000 2.270 199 L HA -0.001 4.340 4.340 0.002 0.000 0.210 199 L C 2.530 179.369 176.870 -0.051 0.000 1.104 199 L CA 1.213 56.048 54.840 -0.009 0.000 0.804 199 L CB -0.464 41.588 42.059 -0.011 0.000 0.937 199 L HN 0.066 nan 8.230 nan 0.000 0.450 200 R N -0.264 120.196 120.500 -0.067 0.000 2.153 200 R HA 0.202 4.543 4.340 0.002 0.000 0.218 200 R C 0.865 176.978 176.300 -0.312 0.000 1.072 200 R CA 0.869 56.871 56.100 -0.163 0.000 0.990 200 R CB -0.283 29.935 30.300 -0.137 0.000 0.889 200 R HN 0.375 nan 8.270 nan 0.000 0.452 201 G N 0.105 108.737 108.800 -0.280 0.000 2.338 201 G HA2 -0.179 3.782 3.960 0.002 0.000 0.115 201 G HA3 -0.179 3.782 3.960 0.002 0.000 0.115 201 G C -1.011 173.663 174.900 -0.376 0.000 1.053 201 G CA -0.672 44.248 45.100 -0.301 0.000 0.733 201 G HN 0.112 nan 8.290 nan 0.000 0.482 202 Y N -0.123 120.159 120.300 -0.031 0.000 2.376 202 Y HA 0.658 5.209 4.550 0.002 0.000 0.340 202 Y C 0.627 176.410 175.900 -0.196 0.000 0.965 202 Y CA -1.054 56.966 58.100 -0.133 0.000 1.078 202 Y CB 2.200 40.611 38.460 -0.082 0.000 1.193 202 Y HN 0.492 nan 8.280 nan 0.000 0.452 203 A N 4.784 127.532 122.820 -0.119 0.000 3.048 203 A HA 0.350 4.671 4.320 0.002 0.000 0.264 203 A C -0.820 176.621 177.584 -0.239 0.000 1.796 203 A CA 0.060 52.015 52.037 -0.136 0.000 1.445 203 A CB -1.528 17.410 19.000 -0.102 0.000 1.074 203 A HN 0.480 nan 8.150 nan 0.000 0.621 204 F N 0.261 120.216 119.950 0.009 0.000 2.399 204 F HA 0.437 4.965 4.527 0.001 0.000 0.328 204 F C 0.616 176.384 175.800 -0.054 0.000 1.084 204 F CA -0.737 57.239 58.000 -0.040 0.000 1.053 204 F CB 1.479 40.426 39.000 -0.088 0.000 1.209 204 F HN 0.508 nan 8.300 nan 0.000 0.502 205 N N 0.230 119.044 118.700 0.189 0.000 2.399 205 N HA 0.196 4.938 4.740 0.002 0.000 0.284 205 N C 0.621 176.206 175.510 0.124 0.000 1.025 205 N CA -0.361 52.761 53.050 0.120 0.000 0.885 205 N CB 0.667 39.223 38.487 0.115 0.000 1.339 205 N HN 0.513 nan 8.380 nan 0.000 0.487 206 H N 1.295 120.457 119.070 0.154 0.000 2.496 206 H HA -0.105 4.452 4.556 0.002 0.000 0.296 206 H C 0.601 176.039 175.328 0.185 0.000 1.107 206 H CA 1.686 57.838 56.048 0.173 0.000 1.263 206 H CB 0.438 30.278 29.762 0.129 0.000 1.369 206 H HN 0.473 nan 8.280 nan 0.000 0.541 207 S N -0.595 115.241 115.700 0.227 0.000 2.620 207 S HA 0.171 4.642 4.470 0.002 0.000 0.234 207 S C 2.373 177.061 174.600 0.147 0.000 1.064 207 S CA 0.297 58.586 58.200 0.148 0.000 0.920 207 S CB 0.141 63.392 63.200 0.086 0.000 0.826 207 S HN 0.454 nan 8.310 nan 0.000 0.557 208 A N 1.815 124.714 122.820 0.131 0.000 1.972 208 A HA -0.103 4.218 4.320 0.002 0.000 0.219 208 A C 1.205 178.873 177.584 0.140 0.000 1.169 208 A CA 1.571 53.677 52.037 0.115 0.000 0.635 208 A CB -0.278 18.779 19.000 0.094 0.000 0.810 208 A HN 0.403 nan 8.150 nan 0.000 0.446 209 D N -2.438 118.066 120.400 0.175 0.000 2.469 209 D HA 0.116 4.757 4.640 0.002 0.000 0.213 209 D C 1.036 177.399 176.300 0.105 0.000 1.135 209 D CA -0.313 53.789 54.000 0.170 0.000 0.834 209 D CB -0.148 40.835 40.800 0.306 0.000 1.009 209 D HN 0.354 nan 8.370 nan 0.000 0.507 210 F N 2.781 122.737 119.950 0.009 0.000 2.085 210 F HA -0.289 4.239 4.527 0.002 0.000 0.299 210 F C 2.140 177.922 175.800 -0.031 0.000 1.096 210 F CA 1.727 59.718 58.000 -0.015 0.000 1.227 210 F CB 0.332 39.346 39.000 0.023 0.000 0.983 210 F HN -0.185 nan 8.300 nan 0.000 0.482 211 E N -0.458 119.834 120.200 0.153 0.000 2.153 211 E HA -0.142 4.209 4.350 0.002 0.000 0.194 211 E C 2.270 178.838 176.600 -0.054 0.000 0.988 211 E CA 1.655 58.087 56.400 0.053 0.000 0.811 211 E CB -0.789 28.979 29.700 0.114 0.000 0.746 211 E HN 0.426 nan 8.360 nan 0.000 0.466 212 T N 0.848 115.377 114.554 -0.042 0.000 2.737 212 T HA -0.071 4.280 4.350 0.002 0.000 0.265 212 T C 2.091 176.655 174.700 -0.227 0.000 1.038 212 T CA 1.093 63.162 62.100 -0.052 0.000 1.144 212 T CB -0.150 68.744 68.868 0.044 0.000 0.866 212 T HN -0.017 nan 8.240 nan 0.000 0.434 213 V N 1.584 121.273 119.914 -0.376 0.000 2.626 213 V HA -0.077 4.044 4.120 0.002 0.000 0.252 213 V C 2.640 178.465 176.094 -0.448 0.000 1.067 213 V CA 1.199 63.173 62.300 -0.543 0.000 1.081 213 V CB -0.624 30.797 31.823 -0.669 0.000 0.686 213 V HN 0.324 nan 8.190 nan 0.000 0.468 214 R N -0.028 120.222 120.500 -0.416 0.000 2.075 214 R HA -0.085 4.256 4.340 0.002 0.000 0.232 214 R C 2.203 178.394 176.300 -0.181 0.000 1.126 214 R CA 1.680 57.586 56.100 -0.323 0.000 0.963 214 R CB -0.238 29.883 30.300 -0.298 0.000 0.858 214 R HN 0.440 nan 8.270 nan 0.000 0.435 215 M N -0.147 119.371 119.600 -0.138 0.000 2.296 215 M HA -0.100 4.381 4.480 0.002 0.000 0.265 215 M C 2.126 178.383 176.300 -0.072 0.000 1.064 215 M CA 1.208 56.487 55.300 -0.035 0.000 1.109 215 M CB -0.077 32.564 32.600 0.069 0.000 1.396 215 M HN 0.109 nan 8.290 nan 0.000 0.430 216 I N 0.029 120.403 120.570 -0.326 0.000 2.353 216 I HA -0.269 3.902 4.170 0.002 0.000 0.248 216 I C 2.576 178.553 176.117 -0.233 0.000 1.119 216 I CA 1.138 62.111 61.300 -0.545 0.000 1.417 216 I CB -0.381 37.128 38.000 -0.817 0.000 1.078 216 I HN 0.286 nan 8.210 nan 0.000 0.421 217 K N 1.416 121.702 120.400 -0.190 0.000 2.002 217 K HA -0.225 4.096 4.320 0.002 0.000 0.209 217 K C 1.956 178.587 176.600 0.051 0.000 1.048 217 K CA 1.730 57.975 56.287 -0.069 0.000 0.930 217 K CB -0.066 32.400 32.500 -0.056 0.000 0.714 217 K HN 0.245 nan 8.250 nan 0.000 0.438 218 E N 0.209 120.426 120.200 0.029 0.000 2.160 218 E HA -0.208 4.143 4.350 0.002 0.000 0.195 218 E C 1.933 178.579 176.600 0.077 0.000 0.991 218 E CA 1.281 57.712 56.400 0.050 0.000 0.810 218 E CB 0.114 29.821 29.700 0.012 0.000 0.742 218 E HN 0.253 nan 8.360 nan 0.000 0.466 219 K N -0.256 120.195 120.400 0.085 0.000 2.211 219 K HA -0.045 4.276 4.320 0.002 0.000 0.201 219 K C 1.296 177.972 176.600 0.126 0.000 1.052 219 K CA 0.465 56.822 56.287 0.116 0.000 0.973 219 K CB 0.393 33.004 32.500 0.185 0.000 0.766 219 K HN 0.007 nan 8.250 nan 0.000 0.466 220 L N 0.392 121.684 121.223 0.115 0.000 2.609 220 L HA 0.212 4.554 4.340 0.002 0.000 0.230 220 L C 0.334 177.321 176.870 0.194 0.000 1.064 220 L CA 0.252 55.174 54.840 0.136 0.000 0.873 220 L CB -0.014 42.098 42.059 0.088 0.000 1.139 220 L HN 0.095 nan 8.230 nan 0.000 0.490 221 C N 0.826 120.212 119.300 0.144 0.000 2.652 221 C HA 0.410 4.871 4.460 0.002 0.000 0.412 221 C C 0.146 175.303 174.990 0.278 0.000 1.294 221 C CA -0.382 58.696 59.018 0.099 0.000 2.127 221 C CB -0.975 26.747 27.740 -0.029 0.000 2.691 221 C HN 0.475 nan 8.230 nan 0.000 0.615 222 Y N -1.037 119.284 120.300 0.034 0.000 2.689 222 Y HA 0.678 5.229 4.550 0.002 0.000 0.333 222 Y C -1.177 174.729 175.900 0.010 0.000 1.208 222 Y CA -1.400 56.751 58.100 0.086 0.000 1.055 222 Y CB 0.359 38.879 38.460 0.100 0.000 1.304 222 Y HN 0.269 nan 8.280 nan 0.000 0.455 223 V N 2.658 122.680 119.914 0.180 0.000 2.432 223 V HA 0.584 4.706 4.120 0.002 0.000 0.275 223 V C 0.790 176.925 176.094 0.068 0.000 1.043 223 V CA -0.028 62.282 62.300 0.017 0.000 0.925 223 V CB 0.902 32.766 31.823 0.069 0.000 0.985 223 V HN 1.065 nan 8.190 nan 0.000 0.466 224 G N 2.759 111.503 108.800 -0.092 0.000 2.491 224 G HA2 0.104 4.065 3.960 0.002 0.000 0.238 224 G HA3 0.104 4.065 3.960 0.002 0.000 0.238 224 G C 0.043 174.900 174.900 -0.071 0.000 1.277 224 G CA 0.143 45.183 45.100 -0.100 0.000 0.851 224 G HN 0.767 nan 8.290 nan 0.000 0.573 225 Y N 1.957 122.174 120.300 -0.138 0.000 2.205 225 Y HA 0.140 4.691 4.550 0.002 0.000 0.292 225 Y C 1.094 176.900 175.900 -0.156 0.000 1.119 225 Y CA 0.972 58.991 58.100 -0.134 0.000 1.117 225 Y CB 0.491 38.900 38.460 -0.085 0.000 1.037 225 Y HN 0.489 nan 8.280 nan 0.000 0.510 226 N N 1.238 119.879 118.700 -0.099 0.000 2.564 226 N HA 0.128 4.869 4.740 0.002 0.000 0.248 226 N C 0.519 175.931 175.510 -0.163 0.000 0.986 226 N CA -0.056 52.888 53.050 -0.177 0.000 0.921 226 N CB 0.538 38.984 38.487 -0.069 0.000 1.136 226 N HN 0.290 nan 8.380 nan 0.000 0.509 227 I N 2.139 122.605 120.570 -0.174 0.000 2.315 227 I HA -0.237 3.934 4.170 0.002 0.000 0.251 227 I C 2.048 178.100 176.117 -0.108 0.000 1.125 227 I CA 1.133 62.343 61.300 -0.151 0.000 1.392 227 I CB -0.673 37.292 38.000 -0.057 0.000 1.065 227 I HN 0.706 nan 8.210 nan 0.000 0.424 228 E N 0.766 120.920 120.200 -0.076 0.000 2.072 228 E HA -0.294 4.057 4.350 0.002 0.000 0.191 228 E C 2.173 178.739 176.600 -0.056 0.000 0.985 228 E CA 1.309 57.683 56.400 -0.043 0.000 0.801 228 E CB 0.018 29.699 29.700 -0.032 0.000 0.750 228 E HN 0.358 nan 8.360 nan 0.000 0.452 229 Q N 0.248 120.003 119.800 -0.076 0.000 2.167 229 Q HA -0.138 4.203 4.340 0.002 0.000 0.202 229 Q C 1.854 177.782 176.000 -0.119 0.000 0.970 229 Q CA 1.387 57.149 55.803 -0.068 0.000 0.855 229 Q CB 0.193 28.907 28.738 -0.040 0.000 0.911 229 Q HN 0.277 nan 8.270 nan 0.000 0.438 230 E N 0.022 120.071 120.200 -0.251 0.000 2.072 230 E HA -0.167 4.184 4.350 0.002 0.000 0.190 230 E C 1.923 178.362 176.600 -0.269 0.000 0.982 230 E CA 1.034 57.138 56.400 -0.494 0.000 0.803 230 E CB -0.097 28.833 29.700 -1.283 0.000 0.755 230 E HN 0.568 nan 8.360 nan 0.000 0.453 231 Q N 0.590 120.341 119.800 -0.081 0.000 2.226 231 Q HA -0.103 4.238 4.340 0.002 0.000 0.204 231 Q C 2.101 178.152 176.000 0.086 0.000 0.975 231 Q CA 0.964 56.861 55.803 0.157 0.000 0.866 231 Q CB -0.038 28.784 28.738 0.140 0.000 0.915 231 Q HN 0.144 nan 8.270 nan 0.000 0.440 232 K N 0.636 121.049 120.400 0.023 0.000 2.001 232 K HA -0.074 4.247 4.320 0.002 0.000 0.208 232 K C 2.061 178.680 176.600 0.032 0.000 1.048 232 K CA 0.842 57.143 56.287 0.023 0.000 0.932 232 K CB -0.061 32.440 32.500 0.003 0.000 0.715 232 K HN 0.142 nan 8.250 nan 0.000 0.437 233 L N 0.404 121.638 121.223 0.019 0.000 2.043 233 L HA -0.250 4.091 4.340 0.002 0.000 0.212 233 L C 2.472 179.390 176.870 0.079 0.000 1.075 233 L CA 1.401 56.263 54.840 0.037 0.000 0.752 233 L CB -0.524 41.549 42.059 0.022 0.000 0.891 233 L HN 0.277 nan 8.230 nan 0.000 0.432 234 A N -0.840 122.059 122.820 0.131 0.000 1.968 234 A HA -0.124 4.198 4.320 0.002 0.000 0.217 234 A C 2.149 179.790 177.584 0.095 0.000 1.169 234 A CA 1.162 53.294 52.037 0.158 0.000 0.638 234 A CB -0.303 18.858 19.000 0.268 0.000 0.812 234 A HN 0.330 nan 8.150 nan 0.000 0.446 235 L N -1.132 120.138 121.223 0.079 0.000 2.249 235 L HA 0.101 4.442 4.340 0.002 0.000 0.207 235 L C 2.049 178.941 176.870 0.037 0.000 1.090 235 L CA 1.370 56.241 54.840 0.052 0.000 0.802 235 L CB 0.019 42.107 42.059 0.048 0.000 0.947 235 L HN 0.410 nan 8.230 nan 0.000 0.453 236 E N -1.674 118.548 120.200 0.036 0.000 2.364 236 E HA 0.060 4.411 4.350 0.002 0.000 0.196 236 E C 0.444 177.060 176.600 0.025 0.000 0.990 236 E CA 0.691 57.107 56.400 0.026 0.000 0.886 236 E CB 0.448 30.161 29.700 0.020 0.000 0.866 236 E HN 0.506 nan 8.360 nan 0.000 0.493 237 T N -2.626 111.948 114.554 0.033 0.000 2.742 237 T HA 0.259 4.610 4.350 0.002 0.000 0.282 237 T C 0.791 175.515 174.700 0.039 0.000 1.025 237 T CA -0.222 61.896 62.100 0.030 0.000 1.020 237 T CB 1.564 70.448 68.868 0.026 0.000 1.317 237 T HN -0.071 nan 8.240 nan 0.000 0.538 238 T N -1.628 112.947 114.554 0.035 0.000 3.040 238 T HA 0.165 4.517 4.350 0.002 0.000 0.266 238 T C 1.925 176.653 174.700 0.046 0.000 1.005 238 T CA 0.519 62.643 62.100 0.041 0.000 0.906 238 T CB -0.527 68.361 68.868 0.033 0.000 1.082 238 T HN 0.974 nan 8.240 nan 0.000 0.531 239 V N -0.454 119.485 119.914 0.041 0.000 3.140 239 V HA 0.035 4.156 4.120 0.002 0.000 0.269 239 V C 1.644 177.771 176.094 0.055 0.000 1.149 239 V CA 1.122 63.444 62.300 0.037 0.000 1.162 239 V CB -1.139 30.697 31.823 0.022 0.000 0.756 239 V HN 0.367 nan 8.190 nan 0.000 0.523 240 L N -0.357 120.918 121.223 0.086 0.000 2.515 240 L HA 0.370 4.711 4.340 0.002 0.000 0.223 240 L C 1.081 178.019 176.870 0.113 0.000 1.079 240 L CA 0.403 55.322 54.840 0.130 0.000 0.857 240 L CB 0.113 42.294 42.059 0.204 0.000 1.050 240 L HN 0.191 nan 8.230 nan 0.000 0.476 241 V N 1.749 121.714 119.914 0.085 0.000 2.485 241 V HA 0.073 4.194 4.120 0.002 0.000 0.287 241 V C 0.333 176.469 176.094 0.070 0.000 1.022 241 V CA -0.050 62.295 62.300 0.075 0.000 1.067 241 V CB 0.130 31.991 31.823 0.063 0.000 0.967 241 V HN 0.179 nan 8.190 nan 0.000 0.479 242 E N 2.626 122.873 120.200 0.079 0.000 2.312 242 E HA 0.532 4.883 4.350 0.002 0.000 0.267 242 E C -0.835 175.817 176.600 0.088 0.000 0.894 242 E CA -0.582 55.865 56.400 0.078 0.000 0.773 242 E CB 2.339 32.093 29.700 0.091 0.000 1.241 242 E HN 0.560 nan 8.360 nan 0.000 0.432 243 S N 1.017 116.763 115.700 0.077 0.000 2.541 243 S HA 0.426 4.897 4.470 0.002 0.000 0.283 243 S C -0.995 173.672 174.600 0.113 0.000 1.196 243 S CA -0.518 57.730 58.200 0.080 0.000 1.062 243 S CB 0.572 63.797 63.200 0.042 0.000 1.009 243 S HN 0.422 nan 8.310 nan 0.000 0.502 244 Y N 1.848 122.138 120.300 -0.016 0.000 2.327 244 Y HA 0.320 4.871 4.550 0.001 0.000 0.325 244 Y C -0.219 175.663 175.900 -0.030 0.000 0.999 244 Y CA -0.488 57.599 58.100 -0.023 0.000 1.195 244 Y CB 0.889 39.329 38.460 -0.033 0.000 1.132 244 Y HN 0.553 nan 8.280 nan 0.000 0.455 245 T N 6.929 121.336 114.554 -0.244 0.000 2.814 245 T HA 0.349 4.700 4.350 0.002 0.000 0.297 245 T C 0.298 174.945 174.700 -0.088 0.000 0.956 245 T CA -0.149 61.871 62.100 -0.133 0.000 1.123 245 T CB 0.169 68.944 68.868 -0.154 0.000 0.902 245 T HN 0.505 nan 8.240 nan 0.000 0.528 246 L N 4.854 126.118 121.223 0.069 0.000 2.479 246 L HA 0.256 4.597 4.340 0.002 0.000 0.249 246 L C -1.064 175.841 176.870 0.058 0.000 1.178 246 L CA -2.174 52.749 54.840 0.139 0.000 0.811 246 L CB 0.209 42.335 42.059 0.111 0.000 1.187 246 L HN 0.394 nan 8.230 nan 0.000 0.480 247 P HA -0.190 nan 4.420 nan 0.000 0.215 247 P C 0.615 177.926 177.300 0.019 0.000 1.157 247 P CA 1.332 64.457 63.100 0.042 0.000 0.874 247 P CB -0.002 31.731 31.700 0.055 0.000 0.790 248 D N -2.333 118.078 120.400 0.018 0.000 2.371 248 D HA 0.033 4.674 4.640 0.002 0.000 0.221 248 D C 1.469 177.768 176.300 -0.002 0.000 0.986 248 D CA 1.124 55.128 54.000 0.006 0.000 0.899 248 D CB -0.885 39.916 40.800 0.002 0.000 0.902 248 D HN 0.309 nan 8.370 nan 0.000 0.530 249 G N 0.165 108.963 108.800 -0.003 0.000 2.218 249 G HA2 -0.267 3.694 3.960 0.002 0.000 0.216 249 G HA3 -0.267 3.694 3.960 0.002 0.000 0.216 249 G C 0.190 175.083 174.900 -0.011 0.000 0.994 249 G CA -0.162 44.931 45.100 -0.012 0.000 0.637 249 G HN 0.514 nan 8.290 nan 0.000 0.505 250 R N 0.669 121.164 120.500 -0.009 0.000 2.543 250 R HA 0.615 4.956 4.340 0.002 0.000 0.277 250 R C 0.266 176.562 176.300 -0.008 0.000 1.074 250 R CA -0.096 55.998 56.100 -0.010 0.000 1.076 250 R CB 0.932 31.220 30.300 -0.020 0.000 0.993 250 R HN 0.332 nan 8.270 nan 0.000 0.459 251 I N 3.508 124.077 120.570 -0.001 0.000 2.566 251 I HA 0.449 4.620 4.170 0.002 0.000 0.303 251 I C 0.575 176.690 176.117 -0.003 0.000 0.983 251 I CA -1.029 60.276 61.300 0.008 0.000 1.235 251 I CB 1.257 39.266 38.000 0.015 0.000 1.386 251 I HN 0.630 nan 8.210 nan 0.000 0.494 252 I N 0.449 121.014 120.570 -0.008 0.000 2.994 252 I HA 0.557 4.728 4.170 0.002 0.000 0.306 252 I C -1.374 174.771 176.117 0.047 0.000 1.195 252 I CA -1.003 60.248 61.300 -0.082 0.000 1.001 252 I CB 2.332 40.029 38.000 -0.505 0.000 1.244 252 I HN 0.451 nan 8.210 nan 0.000 0.437 253 K N 3.255 123.744 120.400 0.148 0.000 2.182 253 K HA 0.755 5.076 4.320 0.002 0.000 0.262 253 K C -1.383 175.304 176.600 0.145 0.000 0.957 253 K CA -0.880 55.490 56.287 0.140 0.000 0.842 253 K CB 2.758 35.339 32.500 0.135 0.000 1.099 253 K HN 0.477 nan 8.250 nan 0.000 0.438 254 V N 1.604 121.574 119.914 0.094 0.000 2.588 254 V HA 0.511 4.632 4.120 0.002 0.000 0.304 254 V C 0.315 176.440 176.094 0.052 0.000 1.042 254 V CA -0.510 61.823 62.300 0.056 0.000 0.877 254 V CB 1.524 33.351 31.823 0.007 0.000 0.996 254 V HN 1.097 nan 8.190 nan 0.000 0.425 255 G N 2.537 111.351 108.800 0.024 0.000 2.825 255 G HA2 0.416 4.377 3.960 0.002 0.000 0.191 255 G HA3 0.416 4.377 3.960 0.002 0.000 0.191 255 G C 1.211 176.102 174.900 -0.016 0.000 1.708 255 G CA 0.577 45.703 45.100 0.042 0.000 0.813 255 G HN 0.907 nan 8.290 nan 0.000 0.799 256 G N 1.508 110.271 108.800 -0.063 0.000 2.507 256 G HA2 -0.204 3.757 3.960 0.002 0.000 0.221 256 G HA3 -0.204 3.757 3.960 0.002 0.000 0.221 256 G C 1.487 175.979 174.900 -0.680 0.000 1.119 256 G CA 1.810 46.736 45.100 -0.290 0.000 0.751 256 G HN 0.580 nan 8.290 nan 0.000 0.574 257 E N 1.137 121.091 120.200 -0.410 0.000 2.209 257 E HA -0.193 4.158 4.350 0.002 0.000 0.196 257 E C 2.327 178.651 176.600 -0.461 0.000 0.993 257 E CA 0.838 56.972 56.400 -0.443 0.000 0.819 257 E CB -0.534 28.997 29.700 -0.283 0.000 0.745 257 E HN 0.477 nan 8.360 nan 0.000 0.477 258 R N 0.343 120.645 120.500 -0.330 0.000 2.117 258 R HA -0.155 4.186 4.340 0.002 0.000 0.243 258 R C 2.404 178.438 176.300 -0.443 0.000 1.143 258 R CA 2.218 58.177 56.100 -0.235 0.000 0.968 258 R CB -0.540 29.789 30.300 0.048 0.000 0.863 258 R HN 0.442 nan 8.270 nan 0.000 0.444 259 F N -0.992 118.634 119.950 -0.540 0.000 2.622 259 F HA 0.327 4.856 4.527 0.002 0.000 0.288 259 F C 1.542 177.114 175.800 -0.380 0.000 1.120 259 F CA -0.373 57.229 58.000 -0.662 0.000 1.423 259 F CB -0.241 38.306 39.000 -0.755 0.000 1.127 259 F HN -0.220 nan 8.300 nan 0.000 0.588 260 E N 1.583 121.255 120.200 -0.879 0.000 2.118 260 E HA -0.161 4.191 4.350 0.002 0.000 0.195 260 E C 2.409 178.814 176.600 -0.324 0.000 0.992 260 E CA 1.296 57.380 56.400 -0.527 0.000 0.804 260 E CB -0.265 29.050 29.700 -0.642 0.000 0.741 260 E HN 0.544 nan 8.360 nan 0.000 0.458 261 A N 1.547 124.110 122.820 -0.427 0.000 1.841 261 A HA -0.093 4.229 4.320 0.002 0.000 0.214 261 A C -0.284 177.249 177.584 -0.084 0.000 1.195 261 A CA 1.138 53.004 52.037 -0.286 0.000 0.611 261 A CB -1.492 17.312 19.000 -0.326 0.000 0.835 261 A HN 0.118 nan 8.150 nan 0.000 0.443 262 P HA -0.135 nan 4.420 nan 0.000 0.221 262 P C 1.117 178.395 177.300 -0.037 0.000 1.145 262 P CA 1.455 64.372 63.100 -0.305 0.000 0.795 262 P CB 0.012 31.323 31.700 -0.649 0.000 0.775 263 E N 0.242 120.446 120.200 0.006 0.000 2.331 263 E HA -0.174 4.177 4.350 0.002 0.000 0.199 263 E C 1.827 178.518 176.600 0.151 0.000 1.008 263 E CA 1.091 57.554 56.400 0.105 0.000 0.843 263 E CB -1.029 28.717 29.700 0.077 0.000 0.761 263 E HN 0.100 nan 8.360 nan 0.000 0.507 264 A N 0.219 123.108 122.820 0.115 0.000 1.978 264 A HA -0.165 4.156 4.320 0.002 0.000 0.220 264 A C 2.131 179.724 177.584 0.014 0.000 1.170 264 A CA 1.330 53.373 52.037 0.011 0.000 0.636 264 A CB -0.645 18.346 19.000 -0.015 0.000 0.810 264 A HN 0.374 nan 8.150 nan 0.000 0.448 265 L N -2.329 118.938 121.223 0.074 0.000 2.187 265 L HA -0.153 4.188 4.340 0.002 0.000 0.213 265 L C 1.958 178.706 176.870 -0.203 0.000 1.100 265 L CA 1.166 55.979 54.840 -0.045 0.000 0.765 265 L CB -0.359 41.685 42.059 -0.025 0.000 0.904 265 L HN 0.465 nan 8.230 nan 0.000 0.437 266 F N -1.360 118.576 119.950 -0.022 0.000 2.731 266 F HA 0.142 4.670 4.527 0.002 0.000 0.298 266 F C 0.847 176.631 175.800 -0.027 0.000 1.106 266 F CA -0.060 57.931 58.000 -0.015 0.000 1.329 266 F CB 0.488 39.481 39.000 -0.011 0.000 1.100 266 F HN -0.031 nan 8.300 nan 0.000 0.592 267 Q N 0.222 120.063 119.800 0.069 0.000 3.255 267 Q HA 0.185 4.526 4.340 0.002 0.000 0.231 267 Q C -2.235 173.635 176.000 -0.217 0.000 0.935 267 Q CA -1.493 54.267 55.803 -0.072 0.000 0.714 267 Q CB 1.448 30.082 28.738 -0.173 0.000 1.345 267 Q HN -0.012 nan 8.270 nan 0.000 0.463 268 P HA -0.230 nan 4.420 nan 0.000 0.219 268 P C 0.887 178.111 177.300 -0.127 0.000 1.146 268 P CA 1.395 64.428 63.100 -0.110 0.000 0.808 268 P CB 0.088 31.762 31.700 -0.045 0.000 0.779 269 H N -1.005 118.038 119.070 -0.046 0.000 2.489 269 H HA -0.059 4.498 4.556 0.002 0.000 0.293 269 H C 1.529 176.806 175.328 -0.084 0.000 1.066 269 H CA 0.954 56.972 56.048 -0.051 0.000 1.305 269 H CB -1.670 28.078 29.762 -0.023 0.000 1.386 269 H HN 0.105 nan 8.280 nan 0.000 0.551 270 L N 0.536 121.403 121.223 -0.595 0.000 2.456 270 L HA -0.011 4.330 4.340 0.002 0.000 0.224 270 L C 1.325 177.903 176.870 -0.486 0.000 1.148 270 L CA 1.169 55.746 54.840 -0.439 0.000 0.825 270 L CB -0.224 41.579 42.059 -0.426 0.000 0.937 270 L HN 0.602 nan 8.230 nan 0.000 0.450 271 I N -4.711 115.622 120.570 -0.395 0.000 3.597 271 I HA 0.285 4.456 4.170 0.002 0.000 0.323 271 I C -0.638 175.376 176.117 -0.172 0.000 1.535 271 I CA -0.683 60.397 61.300 -0.367 0.000 1.028 271 I CB 0.207 37.955 38.000 -0.420 0.000 1.354 271 I HN -0.015 nan 8.210 nan 0.000 0.544 272 N N 1.752 120.392 118.700 -0.100 0.000 2.537 272 N HA -0.121 4.620 4.740 0.002 0.000 0.286 272 N C -0.992 174.493 175.510 -0.042 0.000 1.245 272 N CA 0.633 53.658 53.050 -0.041 0.000 0.704 272 N CB -0.428 38.037 38.487 -0.037 0.000 0.910 272 N HN 0.377 nan 8.380 nan 0.000 0.542 273 V N 1.233 121.132 119.914 -0.026 0.000 2.739 273 V HA 0.094 4.215 4.120 0.002 0.000 0.293 273 V C -0.185 175.907 176.094 -0.003 0.000 1.199 273 V CA -0.753 61.533 62.300 -0.023 0.000 0.931 273 V CB 2.306 34.104 31.823 -0.042 0.000 1.052 273 V HN 0.255 nan 8.190 nan 0.000 0.441 274 E N 2.387 122.589 120.200 0.003 0.000 2.316 274 E HA 0.702 5.054 4.350 0.002 0.000 0.275 274 E C 0.383 176.988 176.600 0.009 0.000 1.029 274 E CA 0.904 57.312 56.400 0.013 0.000 0.871 274 E CB 1.795 31.501 29.700 0.011 0.000 1.022 274 E HN 1.022 nan 8.360 nan 0.000 0.418 275 G N 0.540 109.349 108.800 0.016 0.000 2.321 275 G HA2 0.195 4.156 3.960 0.002 0.000 0.296 275 G HA3 0.195 4.156 3.960 0.002 0.000 0.296 275 G C -0.364 174.549 174.900 0.021 0.000 1.287 275 G CA -0.071 45.035 45.100 0.011 0.000 0.846 275 G HN 0.342 nan 8.290 nan 0.000 0.508 276 V N -2.319 117.605 119.914 0.016 0.000 3.330 276 V HA 0.659 4.780 4.120 0.002 0.000 0.309 276 V C 1.050 177.148 176.094 0.006 0.000 1.481 276 V CA 0.471 62.789 62.300 0.031 0.000 1.068 276 V CB -0.061 31.791 31.823 0.048 0.000 0.935 276 V HN 2.729 nan 8.190 nan 0.000 0.453 277 G N 0.524 109.300 108.800 -0.040 0.000 2.981 277 G HA2 -0.035 3.926 3.960 0.002 0.000 0.686 277 G HA3 -0.035 3.926 3.960 0.002 0.000 0.686 277 G C 0.341 175.128 174.900 -0.189 0.000 1.068 277 G CA 0.264 45.285 45.100 -0.133 0.000 0.806 277 G HN 1.145 nan 8.290 nan 0.000 0.568 278 V N 2.699 122.452 119.914 -0.268 0.000 2.295 278 V HA -0.295 3.826 4.120 0.002 0.000 0.262 278 V C 3.118 179.114 176.094 -0.163 0.000 1.098 278 V CA 4.300 66.463 62.300 -0.227 0.000 1.095 278 V CB -1.016 30.627 31.823 -0.301 0.000 0.704 278 V HN 2.601 nan 8.190 nan 0.000 0.454 279 A N -0.754 121.911 122.820 -0.258 0.000 1.837 279 A HA -0.359 3.962 4.320 0.002 0.000 0.216 279 A C 2.211 179.839 177.584 0.073 0.000 1.210 279 A CA 2.523 54.550 52.037 -0.015 0.000 0.632 279 A CB -1.131 17.951 19.000 0.137 0.000 0.843 279 A HN 0.776 nan 8.150 nan 0.000 0.448 280 E N -0.645 119.596 120.200 0.069 0.000 2.118 280 E HA -0.189 4.162 4.350 0.002 0.000 0.195 280 E C 1.989 178.694 176.600 0.174 0.000 0.992 280 E CA 1.073 57.554 56.400 0.136 0.000 0.804 280 E CB -0.199 29.559 29.700 0.097 0.000 0.741 280 E HN 0.589 nan 8.360 nan 0.000 0.458 281 L N 0.408 121.681 121.223 0.084 0.000 1.994 281 L HA -0.197 4.144 4.340 0.002 0.000 0.208 281 L C 2.535 179.459 176.870 0.090 0.000 1.071 281 L CA 1.043 55.922 54.840 0.065 0.000 0.745 281 L CB -0.267 41.798 42.059 0.010 0.000 0.892 281 L HN 0.291 nan 8.230 nan 0.000 0.431 282 L N -0.520 120.761 121.223 0.097 0.000 2.043 282 L HA -0.291 4.050 4.340 0.002 0.000 0.212 282 L C 2.237 179.238 176.870 0.218 0.000 1.075 282 L CA 1.936 56.846 54.840 0.118 0.000 0.752 282 L CB -0.840 41.292 42.059 0.121 0.000 0.891 282 L HN 0.288 nan 8.230 nan 0.000 0.432 283 F N 0.106 120.134 119.950 0.130 0.000 2.408 283 F HA -0.165 4.363 4.527 0.002 0.000 0.300 283 F C 1.953 177.854 175.800 0.169 0.000 1.090 283 F CA 1.772 59.897 58.000 0.208 0.000 1.427 283 F CB -0.445 38.654 39.000 0.166 0.000 1.070 283 F HN 0.328 nan 8.300 nan 0.000 0.549 284 N N -1.698 117.041 118.700 0.066 0.000 2.388 284 N HA -0.037 4.704 4.740 0.002 0.000 0.176 284 N C 1.266 176.741 175.510 -0.059 0.000 1.062 284 N CA 0.771 53.788 53.050 -0.056 0.000 0.895 284 N CB 0.146 38.654 38.487 0.035 0.000 1.018 284 N HN 0.089 nan 8.380 nan 0.000 0.456 285 T N 0.548 115.087 114.554 -0.026 0.000 3.085 285 T HA 0.177 4.528 4.350 0.002 0.000 0.263 285 T C 1.616 176.258 174.700 -0.096 0.000 1.127 285 T CA 0.565 62.631 62.100 -0.057 0.000 1.103 285 T CB 0.302 69.133 68.868 -0.062 0.000 0.921 285 T HN 0.174 nan 8.240 nan 0.000 0.510 286 I N -0.428 120.089 120.570 -0.087 0.000 3.132 286 I HA 0.054 4.226 4.170 0.002 0.000 0.255 286 I C 2.432 178.459 176.117 -0.150 0.000 1.118 286 I CA 0.236 61.469 61.300 -0.111 0.000 1.463 286 I CB -0.084 37.861 38.000 -0.093 0.000 1.356 286 I HN -0.013 nan 8.210 nan 0.000 0.463 287 Q N 1.518 121.174 119.800 -0.241 0.000 2.173 287 Q HA -0.198 4.143 4.340 0.002 0.000 0.208 287 Q C 2.013 177.904 176.000 -0.182 0.000 0.989 287 Q CA 2.396 58.029 55.803 -0.283 0.000 0.872 287 Q CB -0.333 28.047 28.738 -0.597 0.000 0.909 287 Q HN 0.538 nan 8.270 nan 0.000 0.420 288 A N -0.637 122.093 122.820 -0.149 0.000 2.066 288 A HA 0.327 4.648 4.320 0.002 0.000 0.218 288 A C 1.244 178.796 177.584 -0.052 0.000 1.157 288 A CA 0.806 52.791 52.037 -0.088 0.000 0.670 288 A CB -0.654 18.308 19.000 -0.064 0.000 0.804 288 A HN 0.429 nan 8.150 nan 0.000 0.453 289 A N 0.435 123.230 122.820 -0.041 0.000 2.251 289 A HA 0.445 4.766 4.320 0.002 0.000 0.278 289 A C -0.138 177.428 177.584 -0.030 0.000 1.206 289 A CA -0.152 51.887 52.037 0.003 0.000 0.822 289 A CB -0.334 18.706 19.000 0.067 0.000 1.187 289 A HN 0.435 nan 8.150 nan 0.000 0.504 290 D N -0.746 119.632 120.400 -0.037 0.000 2.461 290 D HA 0.057 4.698 4.640 0.002 0.000 0.231 290 D C 0.687 176.919 176.300 -0.113 0.000 1.208 290 D CA 0.095 54.040 54.000 -0.093 0.000 0.879 290 D CB 0.245 40.943 40.800 -0.170 0.000 1.220 290 D HN 0.206 nan 8.370 nan 0.000 0.480 291 I N 0.676 121.184 120.570 -0.103 0.000 3.860 291 I HA -0.021 4.150 4.170 0.002 0.000 0.319 291 I C 0.602 176.654 176.117 -0.108 0.000 1.279 291 I CA 0.442 61.688 61.300 -0.090 0.000 1.220 291 I CB -0.442 37.523 38.000 -0.058 0.000 1.027 291 I HN 0.235 nan 8.210 nan 0.000 0.428 292 D N 0.371 120.683 120.400 -0.146 0.000 2.325 292 D HA 0.045 4.686 4.640 0.002 0.000 0.225 292 D C 1.722 177.868 176.300 -0.257 0.000 1.096 292 D CA 0.556 54.466 54.000 -0.149 0.000 0.844 292 D CB 0.406 41.144 40.800 -0.104 0.000 0.925 292 D HN 0.349 nan 8.370 nan 0.000 0.513 293 T N -4.302 110.028 114.554 -0.375 0.000 3.028 293 T HA 0.176 4.528 4.350 0.002 0.000 0.262 293 T C 1.694 176.087 174.700 -0.511 0.000 0.916 293 T CA -0.370 61.351 62.100 -0.631 0.000 0.873 293 T CB 0.695 68.835 68.868 -1.212 0.000 1.232 293 T HN -0.157 nan 8.240 nan 0.000 0.529 294 R N 1.827 122.156 120.500 -0.284 0.000 2.154 294 R HA -0.136 4.205 4.340 0.002 0.000 0.236 294 R C 2.586 178.795 176.300 -0.152 0.000 1.121 294 R CA 2.284 58.245 56.100 -0.232 0.000 0.915 294 R CB -0.913 29.292 30.300 -0.158 0.000 0.856 294 R HN 0.334 nan 8.270 nan 0.000 0.431 295 S N 0.191 115.886 115.700 -0.008 0.000 2.392 295 S HA -0.219 4.252 4.470 0.002 0.000 0.232 295 S C 1.772 176.436 174.600 0.108 0.000 1.041 295 S CA 1.671 59.948 58.200 0.129 0.000 1.026 295 S CB -0.242 63.026 63.200 0.114 0.000 0.845 295 S HN 0.305 nan 8.310 nan 0.000 0.465 296 E N 0.753 120.934 120.200 -0.032 0.000 2.028 296 E HA -0.017 4.334 4.350 0.002 0.000 0.191 296 E C 1.673 178.332 176.600 0.098 0.000 0.988 296 E CA 1.281 57.646 56.400 -0.059 0.000 0.799 296 E CB -0.430 29.124 29.700 -0.245 0.000 0.755 296 E HN 0.595 nan 8.360 nan 0.000 0.447 297 F N -0.453 119.495 119.950 -0.003 0.000 2.043 297 F HA -0.312 4.216 4.527 0.002 0.000 0.297 297 F C 2.228 178.152 175.800 0.206 0.000 1.121 297 F CA 1.294 59.321 58.000 0.044 0.000 1.199 297 F CB -0.555 38.390 39.000 -0.091 0.000 0.968 297 F HN 0.154 nan 8.300 nan 0.000 0.478 298 Y N 0.408 120.914 120.300 0.343 0.000 2.228 298 Y HA -0.279 4.272 4.550 0.002 0.000 0.285 298 Y C 1.806 177.782 175.900 0.127 0.000 1.178 298 Y CA 1.117 59.354 58.100 0.228 0.000 1.202 298 Y CB -0.353 38.270 38.460 0.272 0.000 0.974 298 Y HN 0.179 nan 8.280 nan 0.000 0.527 299 K N -0.759 119.848 120.400 0.344 0.000 2.493 299 K HA 0.146 4.467 4.320 0.002 0.000 0.207 299 K C -0.875 175.863 176.600 0.229 0.000 1.033 299 K CA 0.129 56.547 56.287 0.219 0.000 1.161 299 K CB 0.048 32.670 32.500 0.204 0.000 0.873 299 K HN 0.247 nan 8.250 nan 0.000 0.491 300 H N 0.683 119.847 119.070 0.158 0.000 2.946 300 H HA 0.367 4.924 4.556 0.002 0.000 0.217 300 H C -1.222 174.192 175.328 0.143 0.000 1.393 300 H CA -0.450 55.686 56.048 0.145 0.000 1.306 300 H CB 0.185 30.050 29.762 0.172 0.000 2.062 300 H HN 0.124 nan 8.280 nan 0.000 0.520 301 I N 0.840 121.503 120.570 0.156 0.000 2.385 301 I HA 0.377 4.548 4.170 0.002 0.000 0.294 301 I C -0.398 175.762 176.117 0.071 0.000 0.988 301 I CA -1.047 60.322 61.300 0.116 0.000 1.265 301 I CB 2.040 40.106 38.000 0.111 0.000 1.388 301 I HN 0.055 nan 8.210 nan 0.000 0.480 302 V N 7.230 127.181 119.914 0.062 0.000 2.569 302 V HA 0.378 4.499 4.120 0.002 0.000 0.301 302 V C -0.504 175.614 176.094 0.041 0.000 1.044 302 V CA -0.661 61.667 62.300 0.047 0.000 0.874 302 V CB 1.803 33.657 31.823 0.051 0.000 1.002 302 V HN 0.392 nan 8.190 nan 0.000 0.424 303 L N 4.698 125.944 121.223 0.039 0.000 2.439 303 L HA 0.626 4.967 4.340 0.002 0.000 0.269 303 L C 0.397 177.284 176.870 0.029 0.000 1.179 303 L CA 0.688 55.550 54.840 0.037 0.000 0.828 303 L CB 1.199 43.283 42.059 0.042 0.000 1.106 303 L HN 0.848 nan 8.230 nan 0.000 0.467 304 S N 0.682 116.396 115.700 0.023 0.000 2.543 304 S HA 0.759 5.230 4.470 0.002 0.000 0.273 304 S C -0.561 174.044 174.600 0.009 0.000 1.152 304 S CA 0.296 58.508 58.200 0.020 0.000 0.910 304 S CB 1.452 64.668 63.200 0.028 0.000 1.105 304 S HN 1.379 nan 8.310 nan 0.000 0.465 305 G N 2.176 110.978 108.800 0.002 0.000 2.497 305 G HA2 0.279 4.241 3.960 0.002 0.000 0.686 305 G HA3 0.279 4.241 3.960 0.002 0.000 0.686 305 G C 0.681 175.557 174.900 -0.040 0.000 1.288 305 G CA -0.051 45.042 45.100 -0.012 0.000 0.899 305 G HN 1.618 nan 8.290 nan 0.000 0.608 306 G N -0.543 108.228 108.800 -0.048 0.000 2.421 306 G HA2 0.085 4.046 3.960 0.002 0.000 0.216 306 G HA3 0.085 4.046 3.960 0.002 0.000 0.216 306 G C 1.840 176.642 174.900 -0.162 0.000 1.171 306 G CA 2.011 47.061 45.100 -0.084 0.000 0.775 306 G HN 1.828 nan 8.290 nan 0.000 0.543 307 S N 0.436 116.054 115.700 -0.136 0.000 2.840 307 S HA 0.138 4.609 4.470 0.002 0.000 0.235 307 S C 1.628 176.121 174.600 -0.178 0.000 0.968 307 S CA 1.022 59.099 58.200 -0.204 0.000 1.026 307 S CB -0.446 62.745 63.200 -0.015 0.000 0.788 307 S HN 0.521 nan 8.310 nan 0.000 0.487 308 T N -1.931 112.529 114.554 -0.156 0.000 3.091 308 T HA 0.352 4.703 4.350 0.002 0.000 0.277 308 T C 1.028 175.697 174.700 -0.052 0.000 0.996 308 T CA -0.356 61.719 62.100 -0.042 0.000 0.897 308 T CB -0.095 68.775 68.868 0.004 0.000 1.109 308 T HN 0.346 nan 8.240 nan 0.000 0.534 309 M N 0.381 119.877 119.600 -0.174 0.000 2.495 309 M HA 0.322 4.803 4.480 0.002 0.000 0.237 309 M C -0.604 175.676 176.300 -0.033 0.000 1.131 309 M CA -0.299 54.943 55.300 -0.096 0.000 1.032 309 M CB -0.188 32.348 32.600 -0.107 0.000 1.513 309 M HN 0.147 nan 8.290 nan 0.000 0.488 310 Y N 1.929 122.279 120.300 0.082 0.000 2.810 310 Y HA 0.030 4.581 4.550 0.002 0.000 0.332 310 Y C -1.955 174.018 175.900 0.121 0.000 1.243 310 Y CA -1.831 56.335 58.100 0.110 0.000 1.537 310 Y CB -0.827 37.708 38.460 0.125 0.000 1.265 310 Y HN 0.018 nan 8.280 nan 0.000 0.572 311 P HA 0.112 nan 4.420 nan 0.000 0.263 311 P C 0.717 178.140 177.300 0.205 0.000 1.195 311 P CA 1.494 64.705 63.100 0.185 0.000 0.762 311 P CB 0.574 32.348 31.700 0.124 0.000 0.799 312 G N 2.362 111.242 108.800 0.133 0.000 2.175 312 G HA2 -0.314 3.647 3.960 0.002 0.000 0.244 312 G HA3 -0.314 3.647 3.960 0.002 0.000 0.244 312 G C 0.692 175.687 174.900 0.157 0.000 0.982 312 G CA 0.243 45.419 45.100 0.126 0.000 0.641 312 G HN 0.543 nan 8.290 nan 0.000 0.527 313 L N 1.750 123.087 121.223 0.191 0.000 1.989 313 L HA 0.106 4.447 4.340 0.002 0.000 0.211 313 L C 0.476 177.460 176.870 0.191 0.000 1.071 313 L CA 3.366 58.342 54.840 0.226 0.000 0.749 313 L CB -1.239 40.977 42.059 0.262 0.000 0.890 313 L HN 0.216 nan 8.230 nan 0.000 0.431 314 P HA -0.138 nan 4.420 nan 0.000 0.216 314 P C 1.819 179.187 177.300 0.114 0.000 1.153 314 P CA 1.947 65.112 63.100 0.109 0.000 0.858 314 P CB -0.058 31.683 31.700 0.068 0.000 0.789 315 S N -0.748 115.024 115.700 0.121 0.000 2.368 315 S HA -0.162 4.309 4.470 0.002 0.000 0.224 315 S C 2.051 176.802 174.600 0.252 0.000 1.029 315 S CA 1.299 59.600 58.200 0.168 0.000 0.988 315 S CB -0.612 62.654 63.200 0.110 0.000 0.838 315 S HN 0.061 nan 8.310 nan 0.000 0.462 316 R N 1.777 122.395 120.500 0.196 0.000 2.081 316 R HA 0.093 4.434 4.340 0.002 0.000 0.235 316 R C 2.033 178.383 176.300 0.082 0.000 1.131 316 R CA 1.299 57.414 56.100 0.025 0.000 0.960 316 R CB -1.028 29.161 30.300 -0.184 0.000 0.856 316 R HN 0.377 nan 8.270 nan 0.000 0.436 317 L N 0.344 121.693 121.223 0.209 0.000 2.013 317 L HA -0.237 4.105 4.340 0.002 0.000 0.212 317 L C 2.362 179.304 176.870 0.119 0.000 1.073 317 L CA 2.116 57.096 54.840 0.234 0.000 0.753 317 L CB -0.534 41.643 42.059 0.196 0.000 0.890 317 L HN 0.395 nan 8.230 nan 0.000 0.432 318 E N -0.487 119.759 120.200 0.078 0.000 2.051 318 E HA -0.267 4.084 4.350 0.002 0.000 0.192 318 E C 2.266 178.867 176.600 0.001 0.000 0.991 318 E CA 1.012 57.422 56.400 0.015 0.000 0.799 318 E CB -0.151 29.552 29.700 0.006 0.000 0.748 318 E HN 0.327 nan 8.360 nan 0.000 0.449 319 R N 1.065 121.568 120.500 0.005 0.000 2.091 319 R HA -0.188 4.153 4.340 0.002 0.000 0.238 319 R C 2.088 178.342 176.300 -0.077 0.000 1.136 319 R CA 1.444 57.498 56.100 -0.077 0.000 0.959 319 R CB 0.054 30.175 30.300 -0.298 0.000 0.856 319 R HN 0.175 nan 8.270 nan 0.000 0.437 320 E N 0.590 120.767 120.200 -0.039 0.000 2.017 320 E HA -0.205 4.146 4.350 0.002 0.000 0.193 320 E C 2.182 178.746 176.600 -0.060 0.000 0.997 320 E CA 1.374 57.765 56.400 -0.015 0.000 0.804 320 E CB -0.236 29.535 29.700 0.118 0.000 0.757 320 E HN 0.388 nan 8.360 nan 0.000 0.448 321 L N 1.041 122.248 121.223 -0.026 0.000 2.013 321 L HA -0.258 4.084 4.340 0.002 0.000 0.212 321 L C 2.588 179.431 176.870 -0.045 0.000 1.073 321 L CA 1.531 56.334 54.840 -0.062 0.000 0.753 321 L CB -0.601 41.454 42.059 -0.006 0.000 0.890 321 L HN 0.105 nan 8.230 nan 0.000 0.432 322 K N -0.116 120.311 120.400 0.046 0.000 2.009 322 K HA -0.234 4.087 4.320 0.002 0.000 0.210 322 K C 2.135 178.763 176.600 0.045 0.000 1.049 322 K CA 1.605 57.986 56.287 0.156 0.000 0.929 322 K CB -0.251 32.306 32.500 0.095 0.000 0.714 322 K HN 0.414 nan 8.250 nan 0.000 0.440 323 Q N 0.596 120.372 119.800 -0.040 0.000 2.181 323 Q HA -0.146 4.195 4.340 0.002 0.000 0.205 323 Q C 2.203 178.116 176.000 -0.144 0.000 0.980 323 Q CA 1.190 56.949 55.803 -0.073 0.000 0.862 323 Q CB -0.124 28.564 28.738 -0.083 0.000 0.905 323 Q HN 0.334 nan 8.270 nan 0.000 0.429 324 L N -1.187 119.850 121.223 -0.312 0.000 2.044 324 L HA -0.169 4.172 4.340 0.002 0.000 0.205 324 L C 2.216 178.789 176.870 -0.494 0.000 1.075 324 L CA 0.952 55.427 54.840 -0.608 0.000 0.747 324 L CB -0.565 40.670 42.059 -1.372 0.000 0.903 324 L HN 0.200 nan 8.230 nan 0.000 0.435 325 Y N 0.817 120.791 120.300 -0.543 0.000 2.014 325 Y HA -0.377 4.174 4.550 0.002 0.000 0.270 325 Y C 2.579 178.399 175.900 -0.132 0.000 1.145 325 Y CA 1.992 59.966 58.100 -0.210 0.000 1.106 325 Y CB -0.597 37.590 38.460 -0.456 0.000 0.968 325 Y HN -0.009 nan 8.280 nan 0.000 0.484 326 L N 0.114 121.387 121.223 0.083 0.000 2.058 326 L HA -0.400 3.941 4.340 0.002 0.000 0.226 326 L C 2.423 179.276 176.870 -0.028 0.000 1.089 326 L CA 2.809 57.668 54.840 0.032 0.000 0.799 326 L CB -0.642 41.447 42.059 0.049 0.000 0.900 326 L HN 0.620 nan 8.230 nan 0.000 0.442 327 E N -0.898 119.280 120.200 -0.038 0.000 2.060 327 E HA -0.180 4.172 4.350 0.002 0.000 0.189 327 E C 2.135 178.721 176.600 -0.024 0.000 0.974 327 E CA 0.602 56.983 56.400 -0.032 0.000 0.808 327 E CB -0.382 29.301 29.700 -0.029 0.000 0.768 327 E HN 0.453 nan 8.360 nan 0.000 0.453 328 R N 0.094 120.591 120.500 -0.004 0.000 2.299 328 R HA 0.117 4.458 4.340 0.002 0.000 0.197 328 R C 1.431 177.754 176.300 0.038 0.000 0.971 328 R CA 0.706 56.844 56.100 0.063 0.000 1.030 328 R CB 0.692 31.112 30.300 0.200 0.000 0.932 328 R HN 0.201 nan 8.270 nan 0.000 0.477 329 V N -0.100 119.770 119.914 -0.073 0.000 3.392 329 V HA 0.113 4.234 4.120 0.002 0.000 0.285 329 V C -0.441 175.498 176.094 -0.257 0.000 1.582 329 V CA 0.275 62.452 62.300 -0.204 0.000 1.034 329 V CB 0.759 32.347 31.823 -0.392 0.000 0.846 329 V HN 0.067 nan 8.190 nan 0.000 0.431 330 L N -0.083 121.022 121.223 -0.195 0.000 3.439 330 L HA 0.489 4.830 4.340 0.002 0.000 0.313 330 L C 0.526 177.358 176.870 -0.064 0.000 1.292 330 L CA -0.287 54.474 54.840 -0.131 0.000 1.020 330 L CB -0.594 41.393 42.059 -0.121 0.000 1.424 330 L HN 0.216 nan 8.230 nan 0.000 0.612 331 K N 2.381 122.748 120.400 -0.054 0.000 4.075 331 K HA -0.178 4.143 4.320 0.002 0.000 0.278 331 K C 1.359 177.948 176.600 -0.019 0.000 0.862 331 K CA 0.816 57.085 56.287 -0.030 0.000 0.762 331 K CB -1.562 30.923 32.500 -0.025 0.000 1.660 331 K HN 0.716 nan 8.250 nan 0.000 0.437 332 G N 1.322 110.112 108.800 -0.017 0.000 2.352 332 G HA2 -0.367 3.594 3.960 0.002 0.000 0.295 332 G HA3 -0.367 3.594 3.960 0.002 0.000 0.295 332 G C -0.029 174.873 174.900 0.003 0.000 0.991 332 G CA 0.608 45.705 45.100 -0.005 0.000 0.796 332 G HN 0.712 nan 8.290 nan 0.000 0.511 333 D N -0.135 120.267 120.400 0.003 0.000 2.551 333 D HA 0.296 4.937 4.640 0.002 0.000 0.223 333 D C 1.156 177.473 176.300 0.029 0.000 1.144 333 D CA -0.328 53.680 54.000 0.013 0.000 1.025 333 D CB 0.440 41.245 40.800 0.010 0.000 1.085 333 D HN 0.075 nan 8.370 nan 0.000 0.506 334 V N 3.909 123.841 119.914 0.030 0.000 2.942 334 V HA -0.049 4.072 4.120 0.002 0.000 0.329 334 V C 0.902 177.024 176.094 0.046 0.000 1.467 334 V CA 1.379 63.704 62.300 0.041 0.000 1.555 334 V CB -1.091 30.751 31.823 0.032 0.000 1.204 334 V HN 0.680 nan 8.190 nan 0.000 0.439 335 E N -0.174 120.057 120.200 0.051 0.000 2.614 335 E HA -0.002 4.349 4.350 0.002 0.000 0.201 335 E C 1.541 178.180 176.600 0.065 0.000 0.889 335 E CA 0.145 56.575 56.400 0.051 0.000 1.564 335 E CB -0.226 29.497 29.700 0.038 0.000 1.623 335 E HN 0.581 nan 8.360 nan 0.000 0.898 336 K N 1.026 121.468 120.400 0.070 0.000 2.504 336 K HA 0.110 4.431 4.320 0.002 0.000 0.195 336 K C 1.146 177.827 176.600 0.135 0.000 1.036 336 K CA 0.222 56.561 56.287 0.088 0.000 0.984 336 K CB 0.046 32.589 32.500 0.072 0.000 0.788 336 K HN 0.059 nan 8.250 nan 0.000 0.488 337 L N 0.447 121.753 121.223 0.137 0.000 2.636 337 L HA 0.122 4.463 4.340 0.002 0.000 0.163 337 L C 0.775 177.738 176.870 0.155 0.000 1.052 337 L CA 1.198 56.151 54.840 0.188 0.000 1.170 337 L CB -0.014 42.142 42.059 0.161 0.000 1.864 337 L HN 0.469 nan 8.230 nan 0.000 0.472 338 S N -1.819 113.963 115.700 0.136 0.000 1.891 338 S HA -0.317 4.154 4.470 0.002 0.000 0.224 338 S C 0.987 175.641 174.600 0.090 0.000 0.993 338 S CA 1.789 60.042 58.200 0.088 0.000 1.595 338 S CB -1.531 61.710 63.200 0.069 0.000 2.103 338 S HN 0.813 nan 8.310 nan 0.000 0.555 339 K N 0.772 121.249 120.400 0.130 0.000 2.387 339 K HA 0.329 4.650 4.320 0.002 0.000 0.198 339 K C 0.143 176.861 176.600 0.197 0.000 1.022 339 K CA -0.177 56.188 56.287 0.129 0.000 1.128 339 K CB 0.081 32.652 32.500 0.118 0.000 0.853 339 K HN 0.385 nan 8.250 nan 0.000 0.523 340 F N 3.433 123.395 119.950 0.020 0.000 2.438 340 F HA 0.278 4.806 4.527 0.002 0.000 0.356 340 F C -0.632 175.120 175.800 -0.079 0.000 1.099 340 F CA -1.262 56.701 58.000 -0.063 0.000 1.185 340 F CB 0.769 39.653 39.000 -0.194 0.000 1.115 340 F HN -0.148 nan 8.300 nan 0.000 0.526 341 K N 8.433 128.691 120.400 -0.235 0.000 2.425 341 K HA 0.565 4.886 4.320 0.002 0.000 0.259 341 K C -1.223 175.091 176.600 -0.477 0.000 0.978 341 K CA -0.417 55.671 56.287 -0.332 0.000 0.883 341 K CB 1.651 34.118 32.500 -0.055 0.000 1.110 341 K HN 0.561 nan 8.250 nan 0.000 0.436 342 I N 1.802 122.032 120.570 -0.565 0.000 2.498 342 I HA 0.473 4.644 4.170 0.002 0.000 0.290 342 I C -0.521 175.475 176.117 -0.201 0.000 1.032 342 I CA -1.034 60.025 61.300 -0.402 0.000 1.073 342 I CB 1.903 39.564 38.000 -0.565 0.000 1.251 342 I HN 0.350 nan 8.210 nan 0.000 0.426 343 R N 6.622 127.066 120.500 -0.095 0.000 2.576 343 R HA 0.528 4.870 4.340 0.002 0.000 0.283 343 R C -1.766 174.509 176.300 -0.042 0.000 1.493 343 R CA -0.247 55.807 56.100 -0.076 0.000 1.170 343 R CB 0.505 30.751 30.300 -0.090 0.000 1.189 343 R HN 0.692 nan 8.270 nan 0.000 0.542 344 I N 3.764 124.319 120.570 -0.024 0.000 2.301 344 I HA 0.229 4.401 4.170 0.002 0.000 0.292 344 I C 0.295 176.412 176.117 0.001 0.000 1.046 344 I CA -0.544 60.762 61.300 0.009 0.000 1.282 344 I CB 1.172 39.192 38.000 0.033 0.000 1.409 344 I HN 0.576 nan 8.210 nan 0.000 0.484 345 E N 5.399 125.596 120.200 -0.004 0.000 2.216 345 E HA 0.231 4.582 4.350 0.002 0.000 0.279 345 E C -1.047 175.560 176.600 0.011 0.000 0.997 345 E CA -0.675 55.720 56.400 -0.008 0.000 0.817 345 E CB 1.561 31.244 29.700 -0.029 0.000 1.096 345 E HN 0.450 nan 8.360 nan 0.000 0.393 346 D N 5.413 125.820 120.400 0.011 0.000 2.477 346 D HA 0.283 4.924 4.640 0.002 0.000 0.239 346 D C -2.254 174.053 176.300 0.012 0.000 1.102 346 D CA -2.232 51.779 54.000 0.018 0.000 0.901 346 D CB 0.827 41.642 40.800 0.025 0.000 1.026 346 D HN 0.322 nan 8.370 nan 0.000 0.515 347 P HA 0.170 nan 4.420 nan 0.000 0.271 347 P C -2.181 175.127 177.300 0.013 0.000 1.218 347 P CA -1.050 62.057 63.100 0.012 0.000 0.780 347 P CB 1.529 33.238 31.700 0.016 0.000 0.901 348 P HA -0.034 nan 4.420 nan 0.000 0.218 348 P C 1.468 178.777 177.300 0.016 0.000 1.151 348 P CA 0.853 63.960 63.100 0.011 0.000 0.850 348 P CB 0.150 31.855 31.700 0.007 0.000 0.801 349 R N 1.268 121.780 120.500 0.020 0.000 2.185 349 R HA -0.143 4.198 4.340 0.002 0.000 0.247 349 R C 1.893 178.216 176.300 0.038 0.000 1.159 349 R CA 0.901 57.018 56.100 0.028 0.000 0.988 349 R CB -1.214 29.103 30.300 0.027 0.000 0.871 349 R HN 0.061 nan 8.270 nan 0.000 0.458 350 R N 0.915 121.435 120.500 0.033 0.000 2.335 350 R HA -0.264 4.077 4.340 0.002 0.000 0.224 350 R C 2.040 178.375 176.300 0.058 0.000 1.071 350 R CA 2.776 58.899 56.100 0.038 0.000 0.786 350 R CB -0.632 29.682 30.300 0.024 0.000 0.969 350 R HN 0.242 nan 8.270 nan 0.000 0.375 351 K N -0.404 120.024 120.400 0.048 0.000 2.159 351 K HA -0.200 4.121 4.320 0.002 0.000 0.217 351 K C 1.109 177.790 176.600 0.135 0.000 1.048 351 K CA 1.865 58.182 56.287 0.050 0.000 0.941 351 K CB -0.608 31.904 32.500 0.021 0.000 0.738 351 K HN 0.600 nan 8.250 nan 0.000 0.469 352 H N 0.000 119.075 119.070 0.008 0.000 2.539 352 H HA 0.000 4.557 4.556 0.002 0.000 0.296 352 H CA 0.000 56.054 56.048 0.010 0.000 1.023 352 H CB 0.000 29.767 29.762 0.009 0.000 1.292 352 H HN 0.000 nan 8.280 nan 0.000 0.496