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 3a8r_1_A DATA FIRST_RESID 138 DATA SEQUENCE TKSSAAVALK GLQFVTAKVG NDGWAAVEKR FNQLQVDGVL LRSRFGKCIG DATA SEQUENCE MDGSDEFAVQ MFDSLARKRG IVKQVLTKDE LKDFYEQLTD QGFDNRLRTF DATA SEQUENCE FDMVDKNADG RLTAEEVKEI IALSASANKL SKIKERADEY TALIMEELDP DATA SEQUENCE TNLGYIEMED LEALLL 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 138 T HA 0.000 nan 4.350 nan 0.000 0.228 138 T C 0.000 174.710 174.700 0.017 0.000 1.109 138 T CA 0.000 62.111 62.100 0.019 0.000 1.349 138 T CB 0.000 68.877 68.868 0.015 0.000 0.612 139 K N 1.321 121.728 120.400 0.012 0.000 1.986 139 K HA -0.214 4.109 4.320 0.004 0.000 0.230 139 K C 2.300 178.908 176.600 0.012 0.000 1.048 139 K CA 2.484 58.777 56.287 0.010 0.000 1.008 139 K CB -0.732 31.773 32.500 0.008 0.000 0.737 139 K HN 0.257 nan 8.250 nan 0.000 0.447 140 S N -0.323 115.384 115.700 0.012 0.000 2.423 140 S HA -0.089 4.383 4.470 0.004 0.000 0.231 140 S C 2.085 176.696 174.600 0.017 0.000 1.014 140 S CA 1.580 59.788 58.200 0.013 0.000 0.965 140 S CB -0.296 62.910 63.200 0.011 0.000 0.785 140 S HN 0.494 nan 8.310 nan 0.000 0.495 141 S N 0.363 116.076 115.700 0.020 0.000 2.368 141 S HA 0.109 4.581 4.470 0.004 0.000 0.224 141 S C 1.962 176.582 174.600 0.033 0.000 1.029 141 S CA 1.118 59.334 58.200 0.027 0.000 0.988 141 S CB -0.412 62.805 63.200 0.028 0.000 0.838 141 S HN 0.655 nan 8.310 nan 0.000 0.462 142 A N 0.498 123.336 122.820 0.030 0.000 2.067 142 A HA 0.457 4.779 4.320 0.004 0.000 0.217 142 A C 2.187 179.786 177.584 0.026 0.000 1.156 142 A CA 1.261 53.318 52.037 0.032 0.000 0.683 142 A CB -0.706 18.311 19.000 0.028 0.000 0.808 142 A HN 0.572 nan 8.150 nan 0.000 0.455 143 A N -0.378 122.455 122.820 0.020 0.000 1.897 143 A HA 0.078 4.400 4.320 0.004 0.000 0.215 143 A C 2.144 179.739 177.584 0.018 0.000 1.181 143 A CA 1.481 53.528 52.037 0.016 0.000 0.620 143 A CB -0.853 18.155 19.000 0.013 0.000 0.821 143 A HN 0.301 nan 8.150 nan 0.000 0.443 144 V N 0.090 120.017 119.914 0.022 0.000 2.282 144 V HA -0.314 3.808 4.120 0.004 0.000 0.249 144 V C 3.044 179.162 176.094 0.040 0.000 1.057 144 V CA 2.224 64.541 62.300 0.028 0.000 1.032 144 V CB -1.186 30.655 31.823 0.030 0.000 0.645 144 V HN 0.609 nan 8.190 nan 0.000 0.447 145 A N -1.014 121.834 122.820 0.046 0.000 1.968 145 A HA -0.081 4.242 4.320 0.004 0.000 0.217 145 A C 2.252 179.813 177.584 -0.038 0.000 1.169 145 A CA 1.417 53.483 52.037 0.049 0.000 0.638 145 A CB -0.439 18.606 19.000 0.074 0.000 0.812 145 A HN 0.468 nan 8.150 nan 0.000 0.446 146 L N -0.385 120.828 121.223 -0.018 0.000 2.046 146 L HA -0.163 4.179 4.340 0.004 0.000 0.208 146 L C 2.539 179.384 176.870 -0.043 0.000 1.077 146 L CA 2.297 57.117 54.840 -0.033 0.000 0.747 146 L CB -0.340 41.722 42.059 0.005 0.000 0.896 146 L HN 0.562 nan 8.230 nan 0.000 0.432 147 K N -0.514 119.884 120.400 -0.003 0.000 2.167 147 K HA -0.089 4.233 4.320 0.004 0.000 0.203 147 K C 1.845 178.490 176.600 0.074 0.000 1.052 147 K CA 1.109 57.415 56.287 0.031 0.000 0.956 147 K CB -0.120 32.396 32.500 0.027 0.000 0.735 147 K HN 0.348 nan 8.250 nan 0.000 0.451 148 G N 1.775 110.617 108.800 0.069 0.000 2.408 148 G HA2 -0.229 3.733 3.960 0.004 0.000 0.217 148 G HA3 -0.229 3.733 3.960 0.004 0.000 0.217 148 G C 1.398 176.378 174.900 0.134 0.000 1.150 148 G CA 0.721 45.950 45.100 0.215 0.000 0.776 148 G HN 0.327 nan 8.290 nan 0.000 0.542 149 L N 0.247 121.237 121.223 -0.388 0.000 2.093 149 L HA 0.068 4.410 4.340 0.004 0.000 0.208 149 L C 2.696 179.495 176.870 -0.119 0.000 1.085 149 L CA 1.792 56.262 54.840 -0.616 0.000 0.755 149 L CB -0.493 41.140 42.059 -0.710 0.000 0.904 149 L HN 0.304 nan 8.230 nan 0.000 0.435 150 Q N -1.519 118.272 119.800 -0.015 0.000 2.172 150 Q HA -0.161 4.182 4.340 0.004 0.000 0.200 150 Q C 2.070 178.134 176.000 0.106 0.000 0.964 150 Q CA 1.585 57.416 55.803 0.047 0.000 0.855 150 Q CB -0.318 28.450 28.738 0.049 0.000 0.918 150 Q HN 0.584 nan 8.270 nan 0.000 0.444 151 F N 0.759 120.726 119.950 0.027 0.000 2.102 151 F HA -0.195 4.333 4.527 0.001 0.000 0.298 151 F C 1.854 177.687 175.800 0.055 0.000 1.105 151 F CA 1.094 59.114 58.000 0.032 0.000 1.239 151 F CB -0.206 38.831 39.000 0.061 0.000 0.991 151 F HN -0.210 nan 8.300 nan 0.000 0.474 152 V N -0.057 119.947 119.914 0.150 0.000 2.307 152 V HA -0.279 3.843 4.120 0.004 0.000 0.245 152 V C 2.354 178.522 176.094 0.124 0.000 1.045 152 V CA 2.322 64.750 62.300 0.214 0.000 1.024 152 V CB -1.233 30.916 31.823 0.542 0.000 0.651 152 V HN 0.421 nan 8.190 nan 0.000 0.449 153 T N 0.556 115.165 114.554 0.090 0.000 2.699 153 T HA -0.232 4.120 4.350 0.004 0.000 0.268 153 T C 1.988 176.681 174.700 -0.012 0.000 1.036 153 T CA 1.898 64.025 62.100 0.045 0.000 1.147 153 T CB -0.384 68.500 68.868 0.026 0.000 0.862 153 T HN 0.588 nan 8.240 nan 0.000 0.446 154 A N 1.048 123.822 122.820 -0.078 0.000 1.898 154 A HA 0.026 4.348 4.320 0.004 0.000 0.214 154 A C 2.232 179.702 177.584 -0.190 0.000 1.183 154 A CA 1.125 53.096 52.037 -0.109 0.000 0.622 154 A CB -0.283 18.655 19.000 -0.103 0.000 0.824 154 A HN 0.183 nan 8.150 nan 0.000 0.444 155 K N -0.081 120.087 120.400 -0.388 0.000 2.147 155 K HA -0.020 4.302 4.320 0.004 0.000 0.205 155 K C 1.727 178.209 176.600 -0.197 0.000 1.049 155 K CA 1.136 57.096 56.287 -0.545 0.000 0.936 155 K CB -0.728 30.923 32.500 -1.414 0.000 0.722 155 K HN 0.303 nan 8.250 nan 0.000 0.446 156 V N -0.570 119.342 119.914 -0.003 0.000 2.488 156 V HA 0.030 4.153 4.120 0.004 0.000 0.246 156 V C 1.262 177.387 176.094 0.051 0.000 1.046 156 V CA 1.172 63.546 62.300 0.124 0.000 1.053 156 V CB -1.008 30.915 31.823 0.167 0.000 0.679 156 V HN 0.575 nan 8.190 nan 0.000 0.458 157 G N 0.426 109.235 108.800 0.014 0.000 2.698 157 G HA2 -0.331 3.631 3.960 0.004 0.000 0.233 157 G HA3 -0.331 3.631 3.960 0.004 0.000 0.233 157 G C -0.062 174.863 174.900 0.040 0.000 1.352 157 G CA 0.301 45.411 45.100 0.018 0.000 0.879 157 G HN 0.610 nan 8.290 nan 0.000 0.567 158 N N -0.409 118.325 118.700 0.055 0.000 2.636 158 N HA 0.295 5.037 4.740 0.004 0.000 0.287 158 N C -0.694 174.894 175.510 0.130 0.000 1.817 158 N CA -0.224 52.874 53.050 0.080 0.000 0.842 158 N CB 0.384 38.901 38.487 0.050 0.000 1.353 158 N HN 0.508 nan 8.380 nan 0.000 0.500 159 D N 0.346 120.839 120.400 0.155 0.000 2.449 159 D HA 0.129 4.771 4.640 0.004 0.000 0.236 159 D C 1.043 177.501 176.300 0.264 0.000 1.149 159 D CA 0.499 54.592 54.000 0.155 0.000 0.878 159 D CB 0.775 41.638 40.800 0.106 0.000 1.198 159 D HN 0.387 nan 8.370 nan 0.000 0.446 160 G N 0.390 109.297 108.800 0.178 0.000 2.599 160 G HA2 -0.020 3.942 3.960 0.004 0.000 0.264 160 G HA3 -0.020 3.942 3.960 0.004 0.000 0.264 160 G C 0.708 175.678 174.900 0.117 0.000 1.200 160 G CA -0.774 44.457 45.100 0.218 0.000 0.896 160 G HN 0.700 nan 8.290 nan 0.000 0.536 161 W N 0.861 122.091 121.300 -0.117 0.000 2.388 161 W HA -0.119 4.544 4.660 0.005 0.000 0.294 161 W C 2.160 178.539 176.519 -0.234 0.000 1.212 161 W CA 1.010 58.120 57.345 -0.392 0.000 1.271 161 W CB -0.102 29.214 29.460 -0.240 0.000 1.126 161 W HN 0.580 nan 8.180 nan 0.000 0.535 162 A N 1.535 124.238 122.820 -0.195 0.000 1.873 162 A HA -0.234 4.088 4.320 0.004 0.000 0.218 162 A C 2.144 179.522 177.584 -0.342 0.000 1.193 162 A CA 3.143 55.008 52.037 -0.285 0.000 0.629 162 A CB -1.492 17.445 19.000 -0.105 0.000 0.826 162 A HN 0.370 nan 8.150 nan 0.000 0.447 163 A N -0.299 122.389 122.820 -0.221 0.000 1.865 163 A HA -0.047 4.276 4.320 0.004 0.000 0.217 163 A C 2.419 179.850 177.584 -0.255 0.000 1.191 163 A CA 2.818 54.747 52.037 -0.181 0.000 0.623 163 A CB -1.435 17.513 19.000 -0.088 0.000 0.826 163 A HN 1.300 nan 8.150 nan 0.000 0.444 164 V N -0.502 119.215 119.914 -0.328 0.000 2.427 164 V HA -0.239 3.883 4.120 0.004 0.000 0.248 164 V C 2.228 178.033 176.094 -0.482 0.000 1.051 164 V CA 2.643 64.752 62.300 -0.317 0.000 1.048 164 V CB -1.101 30.571 31.823 -0.251 0.000 0.666 164 V HN 0.748 nan 8.190 nan 0.000 0.456 165 E N 1.932 121.530 120.200 -1.002 0.000 2.072 165 E HA -0.264 4.088 4.350 0.004 0.000 0.191 165 E C 2.233 178.599 176.600 -0.390 0.000 0.985 165 E CA 2.027 57.828 56.400 -1.000 0.000 0.801 165 E CB -0.622 28.101 29.700 -1.629 0.000 0.750 165 E HN 0.673 nan 8.360 nan 0.000 0.452 166 K N 0.441 120.636 120.400 -0.343 0.000 2.032 166 K HA -0.156 4.166 4.320 0.004 0.000 0.209 166 K C 2.395 178.940 176.600 -0.092 0.000 1.048 166 K CA 1.744 57.928 56.287 -0.171 0.000 0.927 166 K CB -0.060 32.346 32.500 -0.158 0.000 0.712 166 K HN 0.062 nan 8.250 nan 0.000 0.441 167 R N -0.593 119.848 120.500 -0.098 0.000 2.092 167 R HA -0.126 4.216 4.340 0.004 0.000 0.231 167 R C 2.297 178.592 176.300 -0.009 0.000 1.119 167 R CA 1.480 57.548 56.100 -0.052 0.000 0.970 167 R CB -0.464 29.804 30.300 -0.054 0.000 0.864 167 R HN 0.283 nan 8.270 nan 0.000 0.440 168 F N 2.748 122.616 119.950 -0.136 0.000 2.043 168 F HA -0.294 4.236 4.527 0.004 0.000 0.297 168 F C 1.917 177.676 175.800 -0.069 0.000 1.121 168 F CA 1.717 59.665 58.000 -0.086 0.000 1.199 168 F CB -0.355 38.586 39.000 -0.098 0.000 0.968 168 F HN -0.044 nan 8.300 nan 0.000 0.478 169 N N 0.298 119.127 118.700 0.214 0.000 2.132 169 N HA -0.233 4.509 4.740 0.004 0.000 0.191 169 N C 1.797 177.273 175.510 -0.057 0.000 1.015 169 N CA 1.473 54.580 53.050 0.095 0.000 0.864 169 N CB -0.553 37.981 38.487 0.078 0.000 1.006 169 N HN 0.493 nan 8.380 nan 0.000 0.430 170 Q N -0.062 119.695 119.800 -0.071 0.000 2.269 170 Q HA 0.150 4.492 4.340 0.004 0.000 0.201 170 Q C 2.029 177.958 176.000 -0.118 0.000 0.946 170 Q CA 0.391 56.145 55.803 -0.081 0.000 0.877 170 Q CB 0.232 28.934 28.738 -0.060 0.000 0.963 170 Q HN 0.414 nan 8.270 nan 0.000 0.472 171 L N 0.482 121.603 121.223 -0.170 0.000 2.416 171 L HA 0.050 4.392 4.340 0.004 0.000 0.216 171 L C 1.357 178.073 176.870 -0.255 0.000 1.098 171 L CA -0.022 54.713 54.840 -0.176 0.000 0.840 171 L CB 0.012 41.984 42.059 -0.145 0.000 0.981 171 L HN 0.131 nan 8.230 nan 0.000 0.462 172 Q N 1.999 121.543 119.800 -0.427 0.000 2.349 172 Q HA 0.042 4.385 4.340 0.004 0.000 0.287 172 Q C -0.834 175.018 176.000 -0.247 0.000 1.044 172 Q CA 0.561 56.062 55.803 -0.502 0.000 0.918 172 Q CB 1.450 29.729 28.738 -0.765 0.000 1.242 172 Q HN 0.011 nan 8.270 nan 0.000 0.405 173 V N 2.997 122.802 119.914 -0.182 0.000 2.686 173 V HA 0.282 4.404 4.120 0.004 0.000 0.306 173 V C -1.073 174.981 176.094 -0.066 0.000 1.065 173 V CA -0.294 61.945 62.300 -0.102 0.000 0.894 173 V CB 1.636 33.411 31.823 -0.080 0.000 1.004 173 V HN 0.954 nan 8.190 nan 0.000 0.424 174 D N 4.480 124.856 120.400 -0.040 0.000 2.751 174 D HA -0.149 4.493 4.640 0.004 0.000 0.233 174 D C 1.243 177.546 176.300 0.005 0.000 1.149 174 D CA 2.347 56.339 54.000 -0.013 0.000 0.682 174 D CB -1.273 39.522 40.800 -0.010 0.000 1.068 174 D HN 1.943 nan 8.370 nan 0.000 0.429 175 G N -2.574 106.231 108.800 0.009 0.000 2.225 175 G HA2 -0.220 3.742 3.960 0.004 0.000 0.254 175 G HA3 -0.220 3.742 3.960 0.004 0.000 0.254 175 G C 0.402 175.364 174.900 0.103 0.000 0.988 175 G CA 0.850 45.994 45.100 0.073 0.000 0.625 175 G HN 1.321 nan 8.290 nan 0.000 0.527 176 V N -1.670 118.251 119.914 0.011 0.000 2.919 176 V HA 0.918 5.040 4.120 0.004 0.000 0.316 176 V C -0.088 175.943 176.094 -0.105 0.000 1.077 176 V CA -1.300 61.014 62.300 0.025 0.000 0.977 176 V CB 2.113 33.956 31.823 0.034 0.000 1.039 176 V HN 0.929 nan 8.190 nan 0.000 0.441 177 L N 3.395 124.593 121.223 -0.042 0.000 2.287 177 L HA 0.629 4.971 4.340 0.004 0.000 0.287 177 L C -0.520 176.337 176.870 -0.023 0.000 1.022 177 L CA -0.474 54.314 54.840 -0.086 0.000 0.814 177 L CB 1.124 43.194 42.059 0.019 0.000 1.217 177 L HN 0.726 nan 8.230 nan 0.000 0.420 178 L N 4.982 126.161 121.223 -0.073 0.000 2.490 178 L HA 0.135 4.477 4.340 0.004 0.000 0.274 178 L C 1.832 178.586 176.870 -0.193 0.000 1.201 178 L CA 0.758 55.530 54.840 -0.114 0.000 0.869 178 L CB 0.018 42.016 42.059 -0.103 0.000 1.123 178 L HN 0.784 nan 8.230 nan 0.000 0.484 179 R N 1.609 121.844 120.500 -0.443 0.000 2.134 179 R HA -0.237 4.105 4.340 0.004 0.000 0.248 179 R C 1.881 177.969 176.300 -0.355 0.000 1.143 179 R CA 2.089 57.665 56.100 -0.873 0.000 0.957 179 R CB -0.030 29.667 30.300 -1.005 0.000 0.867 179 R HN 0.886 nan 8.270 nan 0.000 0.441 180 S N -0.530 115.052 115.700 -0.197 0.000 2.500 180 S HA -0.077 4.396 4.470 0.004 0.000 0.239 180 S C 1.610 176.202 174.600 -0.013 0.000 0.989 180 S CA 0.883 59.035 58.200 -0.080 0.000 0.951 180 S CB -0.068 63.093 63.200 -0.066 0.000 0.759 180 S HN 0.437 nan 8.310 nan 0.000 0.523 181 R N -1.223 119.275 120.500 -0.002 0.000 2.437 181 R HA 0.363 4.705 4.340 0.004 0.000 0.257 181 R C 1.241 177.614 176.300 0.122 0.000 0.927 181 R CA -0.120 56.000 56.100 0.034 0.000 1.078 181 R CB -0.168 30.123 30.300 -0.016 0.000 1.161 181 R HN 0.426 nan 8.270 nan 0.000 0.529 182 F N 1.114 121.076 119.950 0.019 0.000 2.134 182 F HA -0.056 4.474 4.527 0.004 0.000 0.299 182 F C 2.048 177.942 175.800 0.156 0.000 1.097 182 F CA 1.822 59.906 58.000 0.140 0.000 1.264 182 F CB -0.490 38.674 39.000 0.274 0.000 1.001 182 F HN -0.003 nan 8.300 nan 0.000 0.479 183 G N -0.012 108.865 108.800 0.128 0.000 2.480 183 G HA2 -0.348 3.614 3.960 0.004 0.000 0.216 183 G HA3 -0.348 3.614 3.960 0.004 0.000 0.216 183 G C 1.776 176.662 174.900 -0.023 0.000 1.200 183 G CA 0.978 46.100 45.100 0.037 0.000 0.782 183 G HN 0.375 nan 8.290 nan 0.000 0.554 184 K N -0.480 119.924 120.400 0.008 0.000 2.063 184 K HA -0.132 4.190 4.320 0.004 0.000 0.208 184 K C 2.550 179.134 176.600 -0.027 0.000 1.048 184 K CA 1.359 57.642 56.287 -0.007 0.000 0.928 184 K CB -0.490 32.009 32.500 -0.002 0.000 0.713 184 K HN 0.353 nan 8.250 nan 0.000 0.442 185 C N 0.619 119.901 119.300 -0.030 0.000 2.446 185 C HA -0.043 4.419 4.460 0.004 0.000 0.277 185 C C 2.333 177.294 174.990 -0.049 0.000 1.275 185 C CA 0.361 59.369 59.018 -0.018 0.000 1.727 185 C CB -0.762 27.011 27.740 0.055 0.000 2.010 185 C HN 0.463 nan 8.230 nan 0.000 0.486 186 I N 0.562 121.047 120.570 -0.141 0.000 2.617 186 I HA 0.144 4.316 4.170 0.004 0.000 0.256 186 I C 2.084 178.194 176.117 -0.012 0.000 1.167 186 I CA 1.917 63.163 61.300 -0.091 0.000 1.469 186 I CB -1.608 36.226 38.000 -0.276 0.000 1.098 186 I HN 0.622 nan 8.210 nan 0.000 0.436 187 G N 1.371 110.154 108.800 -0.029 0.000 2.140 187 G HA2 -0.239 3.724 3.960 0.004 0.000 0.211 187 G HA3 -0.239 3.724 3.960 0.004 0.000 0.211 187 G C 0.333 175.236 174.900 0.004 0.000 1.013 187 G CA -0.107 44.991 45.100 -0.003 0.000 0.705 187 G HN 0.231 nan 8.290 nan 0.000 0.508 188 M N -0.072 119.534 119.600 0.009 0.000 2.207 188 M HA 0.326 4.808 4.480 0.004 0.000 0.311 188 M C 0.726 177.022 176.300 -0.006 0.000 1.127 188 M CA 0.308 55.626 55.300 0.030 0.000 1.181 188 M CB 0.265 32.941 32.600 0.127 0.000 1.409 188 M HN 0.162 nan 8.290 nan 0.000 0.461 189 D N -0.656 119.703 120.400 -0.068 0.000 2.538 189 D HA 0.619 5.261 4.640 0.004 0.000 0.262 189 D C 0.179 176.390 176.300 -0.147 0.000 1.186 189 D CA 0.602 54.545 54.000 -0.096 0.000 1.090 189 D CB 0.974 41.698 40.800 -0.127 0.000 1.187 189 D HN 0.769 nan 8.370 nan 0.000 0.614 190 G N 0.092 108.789 108.800 -0.171 0.000 2.750 190 G HA2 -0.139 3.823 3.960 0.004 0.000 0.228 190 G HA3 -0.139 3.823 3.960 0.004 0.000 0.228 190 G C -0.011 174.889 174.900 -0.001 0.000 1.367 190 G CA 0.139 45.121 45.100 -0.196 0.000 0.871 190 G HN 0.684 nan 8.290 nan 0.000 0.560 191 S N -0.565 115.199 115.700 0.107 0.000 2.652 191 S HA 0.550 5.022 4.470 0.004 0.000 0.270 191 S C 0.942 175.653 174.600 0.186 0.000 1.243 191 S CA 0.472 58.758 58.200 0.143 0.000 0.999 191 S CB 1.663 64.957 63.200 0.155 0.000 0.973 191 S HN 0.609 nan 8.310 nan 0.000 0.544 192 D N 0.726 121.205 120.400 0.132 0.000 2.149 192 D HA -0.108 4.534 4.640 0.004 0.000 0.198 192 D C 1.661 178.048 176.300 0.145 0.000 0.990 192 D CA 1.460 55.535 54.000 0.124 0.000 0.839 192 D CB -0.327 40.519 40.800 0.077 0.000 0.948 192 D HN 0.758 nan 8.370 nan 0.000 0.460 193 E N 0.018 120.305 120.200 0.145 0.000 2.110 193 E HA -0.145 4.208 4.350 0.004 0.000 0.193 193 E C 1.803 178.511 176.600 0.179 0.000 0.988 193 E CA 0.514 56.996 56.400 0.137 0.000 0.804 193 E CB -0.512 29.262 29.700 0.123 0.000 0.745 193 E HN 0.318 nan 8.360 nan 0.000 0.458 194 F N 0.446 120.456 119.950 0.100 0.000 2.126 194 F HA -0.160 4.369 4.527 0.005 0.000 0.299 194 F C 1.995 177.878 175.800 0.138 0.000 1.096 194 F CA 1.739 59.807 58.000 0.114 0.000 1.255 194 F CB -0.498 38.560 39.000 0.097 0.000 0.997 194 F HN 0.112 nan 8.300 nan 0.000 0.479 195 A N 0.235 123.231 122.820 0.293 0.000 1.877 195 A HA -0.150 4.172 4.320 0.004 0.000 0.216 195 A C 2.311 180.053 177.584 0.264 0.000 1.186 195 A CA 2.386 54.595 52.037 0.287 0.000 0.620 195 A CB -1.631 17.542 19.000 0.289 0.000 0.822 195 A HN 0.492 nan 8.150 nan 0.000 0.443 196 V N -2.651 117.364 119.914 0.168 0.000 2.427 196 V HA -0.218 3.904 4.120 0.004 0.000 0.248 196 V C 2.135 178.296 176.094 0.112 0.000 1.051 196 V CA 1.994 64.369 62.300 0.126 0.000 1.048 196 V CB -1.037 30.808 31.823 0.036 0.000 0.666 196 V HN 0.474 nan 8.190 nan 0.000 0.456 197 Q N -0.182 119.629 119.800 0.018 0.000 2.050 197 Q HA -0.186 4.156 4.340 0.004 0.000 0.202 197 Q C 2.214 178.163 176.000 -0.084 0.000 0.980 197 Q CA 2.310 58.085 55.803 -0.047 0.000 0.840 197 Q CB -0.588 28.088 28.738 -0.103 0.000 0.898 197 Q HN 0.699 nan 8.270 nan 0.000 0.424 198 M N 0.282 119.781 119.600 -0.168 0.000 2.065 198 M HA -0.172 4.310 4.480 0.004 0.000 0.259 198 M C 1.909 178.231 176.300 0.036 0.000 1.069 198 M CA 1.442 56.678 55.300 -0.108 0.000 1.110 198 M CB -0.938 31.595 32.600 -0.111 0.000 1.328 198 M HN 0.173 nan 8.290 nan 0.000 0.405 199 F N 0.982 120.908 119.950 -0.041 0.000 2.063 199 F HA -0.348 4.182 4.527 0.004 0.000 0.298 199 F C 1.764 177.474 175.800 -0.151 0.000 1.105 199 F CA 2.580 60.374 58.000 -0.343 0.000 1.215 199 F CB -0.698 38.077 39.000 -0.376 0.000 0.972 199 F HN 0.252 nan 8.300 nan 0.000 0.483 200 D N -0.257 120.234 120.400 0.151 0.000 2.144 200 D HA -0.151 4.491 4.640 0.004 0.000 0.199 200 D C 2.547 178.786 176.300 -0.101 0.000 0.984 200 D CA 1.618 55.671 54.000 0.089 0.000 0.834 200 D CB -0.509 40.354 40.800 0.104 0.000 0.955 200 D HN 0.466 nan 8.370 nan 0.000 0.465 201 S N 0.023 115.645 115.700 -0.130 0.000 2.387 201 S HA -0.058 4.415 4.470 0.004 0.000 0.226 201 S C 2.232 176.685 174.600 -0.245 0.000 1.026 201 S CA 0.447 58.553 58.200 -0.156 0.000 0.972 201 S CB -0.620 62.497 63.200 -0.138 0.000 0.814 201 S HN 0.228 nan 8.310 nan 0.000 0.477 202 L N 1.397 122.394 121.223 -0.376 0.000 2.093 202 L HA 0.017 4.359 4.340 0.004 0.000 0.208 202 L C 3.200 179.612 176.870 -0.764 0.000 1.085 202 L CA 1.089 55.526 54.840 -0.671 0.000 0.755 202 L CB -0.901 40.551 42.059 -1.011 0.000 0.904 202 L HN 0.455 nan 8.230 nan 0.000 0.435 203 A N 0.200 122.680 122.820 -0.566 0.000 1.877 203 A HA -0.213 4.109 4.320 0.004 0.000 0.216 203 A C 2.406 179.886 177.584 -0.173 0.000 1.186 203 A CA 1.468 53.341 52.037 -0.274 0.000 0.620 203 A CB -0.516 18.381 19.000 -0.172 0.000 0.822 203 A HN 0.271 nan 8.150 nan 0.000 0.443 204 R N -0.542 119.869 120.500 -0.149 0.000 2.096 204 R HA -0.210 4.132 4.340 0.004 0.000 0.240 204 R C 2.373 178.611 176.300 -0.104 0.000 1.139 204 R CA 1.988 58.031 56.100 -0.095 0.000 0.952 204 R CB -0.293 29.957 30.300 -0.082 0.000 0.854 204 R HN 0.623 nan 8.270 nan 0.000 0.436 205 K N 0.578 120.887 120.400 -0.151 0.000 2.152 205 K HA -0.160 4.162 4.320 0.004 0.000 0.206 205 K C 1.466 177.990 176.600 -0.127 0.000 1.048 205 K CA 1.533 57.736 56.287 -0.140 0.000 0.933 205 K CB 0.121 32.508 32.500 -0.188 0.000 0.721 205 K HN 0.080 nan 8.250 nan 0.000 0.447 206 R N -1.246 119.166 120.500 -0.147 0.000 2.393 206 R HA 0.151 4.494 4.340 0.004 0.000 0.244 206 R C 0.588 176.861 176.300 -0.045 0.000 0.920 206 R CA 0.455 56.498 56.100 -0.095 0.000 1.076 206 R CB 0.888 31.128 30.300 -0.101 0.000 1.119 206 R HN 0.387 nan 8.270 nan 0.000 0.524 207 G N 1.851 110.624 108.800 -0.045 0.000 2.225 207 G HA2 -0.289 3.673 3.960 0.004 0.000 0.267 207 G HA3 -0.289 3.673 3.960 0.004 0.000 0.267 207 G C 0.132 175.035 174.900 0.005 0.000 1.024 207 G CA 0.055 45.144 45.100 -0.018 0.000 0.784 207 G HN 0.292 nan 8.290 nan 0.000 0.507 208 I N -0.059 120.519 120.570 0.013 0.000 2.352 208 I HA 0.292 4.465 4.170 0.004 0.000 0.290 208 I C 1.305 177.458 176.117 0.061 0.000 1.036 208 I CA -0.180 61.151 61.300 0.053 0.000 1.336 208 I CB 1.581 39.642 38.000 0.102 0.000 1.407 208 I HN -0.030 nan 8.210 nan 0.000 0.497 209 V N 6.784 126.736 119.914 0.064 0.000 3.612 209 V HA 0.061 4.183 4.120 0.004 0.000 0.268 209 V C 1.081 177.222 176.094 0.079 0.000 1.365 209 V CA 0.061 62.400 62.300 0.065 0.000 1.044 209 V CB -0.022 31.825 31.823 0.039 0.000 0.820 209 V HN 0.750 nan 8.190 nan 0.000 0.444 210 K N 0.198 120.647 120.400 0.082 0.000 2.180 210 K HA 0.193 4.515 4.320 0.004 0.000 0.251 210 K C -0.122 176.551 176.600 0.121 0.000 1.014 210 K CA -0.219 56.114 56.287 0.076 0.000 0.913 210 K CB 0.527 33.064 32.500 0.062 0.000 1.008 210 K HN 0.223 nan 8.250 nan 0.000 0.490 211 Q N 0.660 120.504 119.800 0.072 0.000 2.225 211 Q HA 0.199 4.541 4.340 0.004 0.000 0.259 211 Q C -0.967 175.027 176.000 -0.009 0.000 0.872 211 Q CA -0.342 55.484 55.803 0.038 0.000 1.042 211 Q CB 1.047 29.748 28.738 -0.062 0.000 1.142 211 Q HN 0.348 nan 8.270 nan 0.000 0.463 212 V N 0.873 120.835 119.914 0.080 0.000 2.876 212 V HA 0.507 4.629 4.120 0.004 0.000 0.312 212 V C -1.152 175.002 176.094 0.100 0.000 1.085 212 V CA -0.748 61.585 62.300 0.055 0.000 0.945 212 V CB 2.411 34.246 31.823 0.019 0.000 1.017 212 V HN 0.212 nan 8.190 nan 0.000 0.428 213 L N 3.847 125.127 121.223 0.095 0.000 2.362 213 L HA 0.635 4.977 4.340 0.004 0.000 0.271 213 L C 0.487 177.447 176.870 0.150 0.000 1.002 213 L CA -0.594 54.287 54.840 0.068 0.000 0.818 213 L CB 2.381 44.418 42.059 -0.037 0.000 1.298 213 L HN 0.784 nan 8.230 nan 0.000 0.420 214 T N -2.355 112.274 114.554 0.125 0.000 2.754 214 T HA 0.139 4.491 4.350 0.004 0.000 0.286 214 T C 0.928 175.737 174.700 0.181 0.000 0.997 214 T CA -0.512 61.693 62.100 0.175 0.000 0.982 214 T CB 1.448 70.376 68.868 0.101 0.000 1.027 214 T HN 0.688 nan 8.240 nan 0.000 0.529 215 K N 0.321 120.784 120.400 0.105 0.000 2.057 215 K HA -0.171 4.151 4.320 0.004 0.000 0.207 215 K C 1.581 178.105 176.600 -0.126 0.000 1.049 215 K CA 2.025 58.126 56.287 -0.310 0.000 0.931 215 K CB -0.524 31.707 32.500 -0.449 0.000 0.714 215 K HN 0.698 nan 8.250 nan 0.000 0.440 216 D N 0.715 121.093 120.400 -0.036 0.000 2.103 216 D HA -0.198 4.444 4.640 0.004 0.000 0.190 216 D C 1.695 178.005 176.300 0.017 0.000 0.997 216 D CA 1.826 55.818 54.000 -0.013 0.000 0.833 216 D CB -0.156 40.648 40.800 0.007 0.000 0.961 216 D HN 0.390 nan 8.370 nan 0.000 0.447 217 E N 0.087 120.308 120.200 0.036 0.000 2.110 217 E HA -0.135 4.217 4.350 0.004 0.000 0.193 217 E C 2.060 178.683 176.600 0.038 0.000 0.988 217 E CA 0.303 56.740 56.400 0.061 0.000 0.804 217 E CB -0.100 29.608 29.700 0.013 0.000 0.745 217 E HN 0.222 nan 8.360 nan 0.000 0.458 218 L N 1.777 123.006 121.223 0.010 0.000 2.056 218 L HA -0.158 4.184 4.340 0.004 0.000 0.207 218 L C 2.257 179.280 176.870 0.255 0.000 1.078 218 L CA 1.829 56.726 54.840 0.095 0.000 0.749 218 L CB -0.474 41.715 42.059 0.218 0.000 0.901 218 L HN 0.033 nan 8.230 nan 0.000 0.433 219 K N -0.201 120.286 120.400 0.144 0.000 2.063 219 K HA -0.265 4.057 4.320 0.004 0.000 0.208 219 K C 1.934 178.577 176.600 0.071 0.000 1.048 219 K CA 1.928 58.203 56.287 -0.020 0.000 0.928 219 K CB -0.258 32.047 32.500 -0.325 0.000 0.713 219 K HN 0.420 nan 8.250 nan 0.000 0.442 220 D N -0.408 120.061 120.400 0.115 0.000 2.104 220 D HA -0.178 4.464 4.640 0.004 0.000 0.194 220 D C 1.836 178.289 176.300 0.254 0.000 0.994 220 D CA 1.193 55.281 54.000 0.147 0.000 0.830 220 D CB 0.005 40.903 40.800 0.164 0.000 0.959 220 D HN 0.138 nan 8.370 nan 0.000 0.452 221 F N 0.298 120.305 119.950 0.096 0.000 2.102 221 F HA -0.160 4.369 4.527 0.003 0.000 0.298 221 F C 2.362 178.279 175.800 0.195 0.000 1.105 221 F CA 0.679 58.765 58.000 0.143 0.000 1.239 221 F CB -1.398 37.754 39.000 0.252 0.000 0.991 221 F HN 0.085 nan 8.300 nan 0.000 0.474 222 Y N 1.071 121.581 120.300 0.349 0.000 2.165 222 Y HA -0.262 4.289 4.550 0.003 0.000 0.286 222 Y C 2.254 178.223 175.900 0.114 0.000 1.155 222 Y CA 2.076 60.314 58.100 0.229 0.000 1.164 222 Y CB -0.635 37.979 38.460 0.258 0.000 0.978 222 Y HN 0.177 nan 8.280 nan 0.000 0.513 223 E N -0.288 119.897 120.200 -0.026 0.000 2.072 223 E HA -0.281 4.071 4.350 0.004 0.000 0.191 223 E C 2.281 178.777 176.600 -0.174 0.000 0.985 223 E CA 1.249 57.548 56.400 -0.168 0.000 0.801 223 E CB -0.210 29.449 29.700 -0.068 0.000 0.750 223 E HN 0.653 nan 8.360 nan 0.000 0.452 224 Q N 0.351 120.094 119.800 -0.094 0.000 2.084 224 Q HA -0.198 4.144 4.340 0.004 0.000 0.202 224 Q C 1.995 177.937 176.000 -0.096 0.000 0.978 224 Q CA 1.025 56.774 55.803 -0.091 0.000 0.844 224 Q CB 0.056 28.738 28.738 -0.093 0.000 0.898 224 Q HN 0.187 nan 8.270 nan 0.000 0.426 225 L N 0.300 121.470 121.223 -0.087 0.000 2.141 225 L HA -0.100 4.242 4.340 0.004 0.000 0.209 225 L C 2.347 179.129 176.870 -0.147 0.000 1.094 225 L CA 1.871 56.672 54.840 -0.066 0.000 0.763 225 L CB -1.032 41.037 42.059 0.017 0.000 0.908 225 L HN 0.281 nan 8.230 nan 0.000 0.437 226 T N -1.783 112.578 114.554 -0.321 0.000 3.054 226 T HA -0.069 4.283 4.350 0.004 0.000 0.259 226 T C 0.511 175.109 174.700 -0.169 0.000 1.092 226 T CA -0.155 61.740 62.100 -0.341 0.000 1.121 226 T CB -0.226 68.189 68.868 -0.756 0.000 0.912 226 T HN 0.147 nan 8.240 nan 0.000 0.489 227 D N 2.097 122.412 120.400 -0.142 0.000 2.357 227 D HA 0.016 4.658 4.640 0.004 0.000 0.265 227 D C 0.879 177.152 176.300 -0.045 0.000 1.334 227 D CA 0.159 54.113 54.000 -0.077 0.000 0.984 227 D CB 0.552 41.310 40.800 -0.070 0.000 1.077 227 D HN 0.291 nan 8.370 nan 0.000 0.514 228 Q N 2.285 122.072 119.800 -0.022 0.000 2.322 228 Q HA 0.127 4.469 4.340 0.004 0.000 0.203 228 Q C 0.870 176.887 176.000 0.028 0.000 0.923 228 Q CA -0.173 55.631 55.803 0.002 0.000 0.949 228 Q CB 0.434 29.179 28.738 0.012 0.000 1.039 228 Q HN 0.479 nan 8.270 nan 0.000 0.496 229 G N 0.432 109.246 108.800 0.024 0.000 2.353 229 G HA2 -0.040 3.922 3.960 0.004 0.000 0.239 229 G HA3 -0.040 3.922 3.960 0.004 0.000 0.239 229 G C 0.355 175.307 174.900 0.087 0.000 1.295 229 G CA -0.428 44.707 45.100 0.059 0.000 0.884 229 G HN 0.229 nan 8.290 nan 0.000 0.537 230 F N 1.944 121.889 119.950 -0.008 0.000 2.043 230 F HA -0.201 4.328 4.527 0.004 0.000 0.297 230 F C 2.282 178.081 175.800 -0.001 0.000 1.121 230 F CA 2.466 60.463 58.000 -0.006 0.000 1.199 230 F CB -0.091 38.903 39.000 -0.010 0.000 0.968 230 F HN 0.497 nan 8.300 nan 0.000 0.478 231 D N 0.109 120.581 120.400 0.120 0.000 2.204 231 D HA -0.321 4.321 4.640 0.004 0.000 0.189 231 D C 1.946 178.173 176.300 -0.122 0.000 1.006 231 D CA 2.022 56.019 54.000 -0.005 0.000 0.855 231 D CB -0.803 40.023 40.800 0.043 0.000 0.946 231 D HN 0.399 nan 8.370 nan 0.000 0.448 232 N N -0.042 118.612 118.700 -0.077 0.000 2.142 232 N HA -0.092 4.650 4.740 0.004 0.000 0.186 232 N C 1.672 177.127 175.510 -0.092 0.000 1.023 232 N CA 0.936 53.942 53.050 -0.074 0.000 0.852 232 N CB 0.154 38.611 38.487 -0.050 0.000 0.998 232 N HN 0.046 nan 8.380 nan 0.000 0.424 233 R N -0.291 120.133 120.500 -0.126 0.000 2.096 233 R HA -0.103 4.239 4.340 0.004 0.000 0.235 233 R C 1.917 178.136 176.300 -0.136 0.000 1.127 233 R CA 0.943 56.973 56.100 -0.117 0.000 0.968 233 R CB -0.629 29.593 30.300 -0.129 0.000 0.861 233 R HN 0.281 nan 8.270 nan 0.000 0.440 234 L N 1.251 122.279 121.223 -0.324 0.000 2.083 234 L HA -0.149 4.193 4.340 0.004 0.000 0.209 234 L C 2.467 179.350 176.870 0.022 0.000 1.083 234 L CA 1.688 56.386 54.840 -0.237 0.000 0.752 234 L CB -0.453 41.321 42.059 -0.475 0.000 0.899 234 L HN -0.046 nan 8.230 nan 0.000 0.433 235 R N -1.142 119.337 120.500 -0.036 0.000 2.070 235 R HA -0.135 4.207 4.340 0.004 0.000 0.233 235 R C 2.135 178.482 176.300 0.079 0.000 1.137 235 R CA 2.231 58.336 56.100 0.008 0.000 0.945 235 R CB -0.908 29.362 30.300 -0.051 0.000 0.845 235 R HN 0.346 nan 8.270 nan 0.000 0.430 236 T N 0.697 115.278 114.554 0.045 0.000 2.720 236 T HA -0.170 4.182 4.350 0.004 0.000 0.268 236 T C 1.348 176.109 174.700 0.101 0.000 1.037 236 T CA 1.589 63.715 62.100 0.044 0.000 1.144 236 T CB -0.457 68.428 68.868 0.028 0.000 0.864 236 T HN 0.286 nan 8.240 nan 0.000 0.444 237 F N 1.091 121.053 119.950 0.020 0.000 2.069 237 F HA -0.075 4.454 4.527 0.003 0.000 0.298 237 F C 1.921 177.763 175.800 0.069 0.000 1.113 237 F CA 1.070 59.098 58.000 0.046 0.000 1.214 237 F CB -0.666 38.357 39.000 0.039 0.000 0.978 237 F HN 0.162 nan 8.300 nan 0.000 0.474 238 F N 1.355 121.290 119.950 -0.024 0.000 2.095 238 F HA -0.257 4.272 4.527 0.004 0.000 0.298 238 F C 2.222 177.917 175.800 -0.176 0.000 1.104 238 F CA 2.223 60.148 58.000 -0.124 0.000 1.232 238 F CB -0.575 38.421 39.000 -0.007 0.000 0.987 238 F HN -0.043 nan 8.300 nan 0.000 0.475 239 D N -0.121 120.344 120.400 0.109 0.000 2.178 239 D HA -0.190 4.453 4.640 0.004 0.000 0.202 239 D C 2.065 178.285 176.300 -0.133 0.000 0.974 239 D CA 1.257 55.260 54.000 0.005 0.000 0.841 239 D CB -0.348 40.452 40.800 -0.001 0.000 0.953 239 D HN 0.336 nan 8.370 nan 0.000 0.478 240 M N 0.218 119.713 119.600 -0.176 0.000 2.099 240 M HA -0.108 4.374 4.480 0.004 0.000 0.262 240 M C 1.761 177.898 176.300 -0.272 0.000 1.067 240 M CA 1.304 56.478 55.300 -0.211 0.000 1.124 240 M CB -0.254 32.230 32.600 -0.193 0.000 1.353 240 M HN -0.153 nan 8.290 nan 0.000 0.410 241 V N 0.046 119.703 119.914 -0.429 0.000 2.626 241 V HA -0.141 3.981 4.120 0.004 0.000 0.252 241 V C 0.804 176.678 176.094 -0.367 0.000 1.067 241 V CA 1.477 63.513 62.300 -0.440 0.000 1.081 241 V CB -1.067 30.373 31.823 -0.638 0.000 0.686 241 V HN 0.431 nan 8.190 nan 0.000 0.468 242 D N 0.628 120.793 120.400 -0.391 0.000 2.558 242 D HA 0.079 4.721 4.640 0.004 0.000 0.221 242 D C 1.406 177.607 176.300 -0.165 0.000 1.143 242 D CA -0.071 53.746 54.000 -0.305 0.000 1.010 242 D CB 0.346 40.963 40.800 -0.305 0.000 1.068 242 D HN 0.064 nan 8.370 nan 0.000 0.511 243 K N 1.529 121.845 120.400 -0.140 0.000 2.209 243 K HA -0.101 4.221 4.320 0.004 0.000 0.204 243 K C 1.100 177.662 176.600 -0.064 0.000 1.048 243 K CA 0.663 56.895 56.287 -0.093 0.000 0.940 243 K CB -0.108 32.346 32.500 -0.076 0.000 0.729 243 K HN 0.460 nan 8.250 nan 0.000 0.451 244 N N -0.028 118.636 118.700 -0.059 0.000 2.235 244 N HA 0.114 4.856 4.740 0.004 0.000 0.209 244 N C 0.135 175.629 175.510 -0.027 0.000 1.122 244 N CA 0.536 53.564 53.050 -0.037 0.000 0.845 244 N CB 0.323 38.793 38.487 -0.029 0.000 1.004 244 N HN 0.007 nan 8.380 nan 0.000 0.499 245 A N 1.297 124.098 122.820 -0.031 0.000 2.748 245 A HA -0.228 4.094 4.320 0.004 0.000 0.297 245 A C 0.669 178.265 177.584 0.020 0.000 1.508 245 A CA 1.281 53.316 52.037 -0.003 0.000 0.799 245 A CB -2.111 16.881 19.000 -0.015 0.000 1.011 245 A HN 0.688 nan 8.150 nan 0.000 0.500 246 D N -1.152 119.262 120.400 0.025 0.000 2.342 246 D HA 0.369 5.011 4.640 0.004 0.000 0.221 246 D C 1.250 177.597 176.300 0.078 0.000 1.101 246 D CA 0.651 54.672 54.000 0.035 0.000 0.837 246 D CB -0.811 39.999 40.800 0.017 0.000 0.938 246 D HN 1.680 nan 8.370 nan 0.000 0.508 247 G N 0.668 109.559 108.800 0.152 0.000 2.187 247 G HA2 -0.350 3.613 3.960 0.004 0.000 0.261 247 G HA3 -0.350 3.613 3.960 0.004 0.000 0.261 247 G C 0.066 175.183 174.900 0.362 0.000 1.000 247 G CA 0.242 45.509 45.100 0.280 0.000 0.718 247 G HN 0.518 nan 8.290 nan 0.000 0.519 248 R N -1.449 119.180 120.500 0.216 0.000 2.621 248 R HA 0.633 4.975 4.340 0.004 0.000 0.284 248 R C -1.133 175.144 176.300 -0.039 0.000 0.998 248 R CA -1.067 55.117 56.100 0.140 0.000 0.895 248 R CB 1.446 31.789 30.300 0.071 0.000 1.195 248 R HN 0.040 nan 8.270 nan 0.000 0.450 249 L N 2.602 123.782 121.223 -0.072 0.000 2.276 249 L HA 0.314 4.656 4.340 0.004 0.000 0.286 249 L C 0.500 177.328 176.870 -0.071 0.000 1.024 249 L CA -0.145 54.591 54.840 -0.173 0.000 0.826 249 L CB 1.357 43.268 42.059 -0.247 0.000 1.211 249 L HN 0.759 nan 8.230 nan 0.000 0.422 250 T N -0.290 114.221 114.554 -0.071 0.000 2.816 250 T HA 0.502 4.855 4.350 0.004 0.000 0.282 250 T C 1.459 176.136 174.700 -0.038 0.000 0.993 250 T CA -0.083 61.993 62.100 -0.040 0.000 0.994 250 T CB 1.118 69.965 68.868 -0.035 0.000 1.025 250 T HN 0.546 nan 8.240 nan 0.000 0.529 251 A N 0.237 123.045 122.820 -0.021 0.000 1.917 251 A HA -0.151 4.171 4.320 0.004 0.000 0.219 251 A C 2.323 179.893 177.584 -0.023 0.000 1.182 251 A CA 2.088 54.115 52.037 -0.016 0.000 0.633 251 A CB -1.237 17.758 19.000 -0.007 0.000 0.819 251 A HN 1.012 nan 8.150 nan 0.000 0.448 252 E N -0.666 119.518 120.200 -0.026 0.000 2.051 252 E HA -0.220 4.132 4.350 0.004 0.000 0.192 252 E C 2.050 178.624 176.600 -0.042 0.000 0.991 252 E CA 1.476 57.859 56.400 -0.029 0.000 0.799 252 E CB -0.107 29.576 29.700 -0.027 0.000 0.748 252 E HN 0.778 nan 8.360 nan 0.000 0.449 253 E N -0.313 119.849 120.200 -0.063 0.000 2.106 253 E HA -0.144 4.208 4.350 0.004 0.000 0.192 253 E C 2.112 178.656 176.600 -0.094 0.000 0.984 253 E CA 0.965 57.307 56.400 -0.095 0.000 0.806 253 E CB 0.192 29.805 29.700 -0.144 0.000 0.750 253 E HN 0.089 nan 8.360 nan 0.000 0.458 254 V N 1.555 121.427 119.914 -0.071 0.000 2.307 254 V HA -0.245 3.877 4.120 0.004 0.000 0.245 254 V C 2.343 178.426 176.094 -0.018 0.000 1.045 254 V CA 1.680 63.954 62.300 -0.043 0.000 1.024 254 V CB -0.412 31.401 31.823 -0.017 0.000 0.651 254 V HN 0.194 nan 8.190 nan 0.000 0.449 255 K N 0.002 120.392 120.400 -0.018 0.000 2.160 255 K HA -0.276 4.046 4.320 0.004 0.000 0.206 255 K C 2.150 178.742 176.600 -0.013 0.000 1.047 255 K CA 2.047 58.328 56.287 -0.011 0.000 0.930 255 K CB -0.078 32.416 32.500 -0.011 0.000 0.720 255 K HN 0.573 nan 8.250 nan 0.000 0.450 256 E N 0.135 120.323 120.200 -0.020 0.000 2.028 256 E HA -0.174 4.179 4.350 0.004 0.000 0.191 256 E C 1.907 178.504 176.600 -0.004 0.000 0.988 256 E CA 1.477 57.868 56.400 -0.015 0.000 0.799 256 E CB -0.082 29.604 29.700 -0.023 0.000 0.755 256 E HN 0.422 nan 8.360 nan 0.000 0.447 257 I N -0.378 120.190 120.570 -0.004 0.000 2.439 257 I HA -0.148 4.024 4.170 0.004 0.000 0.251 257 I C 2.082 178.209 176.117 0.016 0.000 1.139 257 I CA 1.020 62.344 61.300 0.041 0.000 1.438 257 I CB -0.458 37.593 38.000 0.085 0.000 1.085 257 I HN 0.066 nan 8.210 nan 0.000 0.427 258 I N 1.665 122.243 120.570 0.014 0.000 2.142 258 I HA -0.303 3.870 4.170 0.004 0.000 0.240 258 I C 2.874 178.954 176.117 -0.062 0.000 1.078 258 I CA 1.575 62.869 61.300 -0.009 0.000 1.343 258 I CB -0.661 37.343 38.000 0.007 0.000 1.046 258 I HN 0.336 nan 8.210 nan 0.000 0.405 259 A N 0.804 123.596 122.820 -0.046 0.000 1.892 259 A HA -0.272 4.051 4.320 0.004 0.000 0.218 259 A C 2.275 179.801 177.584 -0.096 0.000 1.188 259 A CA 2.125 54.130 52.037 -0.054 0.000 0.631 259 A CB -0.953 18.031 19.000 -0.027 0.000 0.822 259 A HN 0.426 nan 8.150 nan 0.000 0.447 260 L N 0.640 121.801 121.223 -0.103 0.000 2.027 260 L HA -0.103 4.240 4.340 0.004 0.000 0.206 260 L C 2.744 179.307 176.870 -0.511 0.000 1.074 260 L CA 2.871 57.625 54.840 -0.145 0.000 0.745 260 L CB -0.729 41.338 42.059 0.014 0.000 0.898 260 L HN 0.502 nan 8.230 nan 0.000 0.433 261 S N -0.513 114.767 115.700 -0.701 0.000 2.419 261 S HA -0.102 4.370 4.470 0.004 0.000 0.233 261 S C 1.995 176.241 174.600 -0.591 0.000 1.016 261 S CA 0.863 58.336 58.200 -1.211 0.000 0.974 261 S CB -0.823 62.023 63.200 -0.591 0.000 0.786 261 S HN 0.524 nan 8.310 nan 0.000 0.492 262 A N 0.886 123.521 122.820 -0.308 0.000 1.975 262 A HA 0.252 4.574 4.320 0.004 0.000 0.215 262 A C 2.373 179.881 177.584 -0.127 0.000 1.170 262 A CA 1.161 53.100 52.037 -0.163 0.000 0.656 262 A CB -0.707 18.237 19.000 -0.093 0.000 0.821 262 A HN 0.521 nan 8.150 nan 0.000 0.449 263 S N -0.402 115.215 115.700 -0.138 0.000 2.341 263 S HA 0.178 4.651 4.470 0.004 0.000 0.216 263 S C 2.375 176.955 174.600 -0.034 0.000 1.034 263 S CA 0.791 58.953 58.200 -0.065 0.000 0.964 263 S CB -0.501 62.675 63.200 -0.040 0.000 0.882 263 S HN 0.769 nan 8.310 nan 0.000 0.469 264 A N 4.335 127.133 122.820 -0.037 0.000 1.883 264 A HA -0.350 3.973 4.320 0.004 0.000 0.222 264 A C 1.823 179.452 177.584 0.075 0.000 1.339 264 A CA 2.530 54.617 52.037 0.083 0.000 0.692 264 A CB -1.568 17.601 19.000 0.283 0.000 0.845 264 A HN 0.703 nan 8.150 nan 0.000 0.467 265 N N 1.194 119.944 118.700 0.083 0.000 2.132 265 N HA -0.260 4.482 4.740 0.004 0.000 0.191 265 N C 1.293 176.824 175.510 0.035 0.000 1.015 265 N CA 2.105 55.193 53.050 0.062 0.000 0.864 265 N CB -0.753 37.770 38.487 0.061 0.000 1.006 265 N HN 0.828 nan 8.380 nan 0.000 0.430 266 K N 0.583 120.998 120.400 0.024 0.000 2.418 266 K HA 0.096 4.418 4.320 0.004 0.000 0.195 266 K C 2.190 178.803 176.600 0.021 0.000 1.035 266 K CA 0.357 56.655 56.287 0.019 0.000 1.003 266 K CB -0.239 32.269 32.500 0.013 0.000 0.793 266 K HN 0.204 nan 8.250 nan 0.000 0.494 267 L N 1.753 122.991 121.223 0.026 0.000 1.978 267 L HA -0.257 4.085 4.340 0.004 0.000 0.218 267 L C 2.006 178.891 176.870 0.024 0.000 1.075 267 L CA 2.407 57.263 54.840 0.027 0.000 0.767 267 L CB -1.158 40.921 42.059 0.033 0.000 0.890 267 L HN 0.103 nan 8.230 nan 0.000 0.434 268 S N -0.630 115.082 115.700 0.021 0.000 2.371 268 S HA -0.166 4.306 4.470 0.004 0.000 0.224 268 S C 1.958 176.563 174.600 0.009 0.000 1.029 268 S CA 1.326 59.534 58.200 0.015 0.000 0.978 268 S CB -0.531 62.677 63.200 0.013 0.000 0.833 268 S HN 0.522 nan 8.310 nan 0.000 0.466 269 K N 1.065 121.471 120.400 0.010 0.000 2.160 269 K HA -0.057 4.266 4.320 0.004 0.000 0.206 269 K C 1.886 178.489 176.600 0.005 0.000 1.047 269 K CA 1.243 57.532 56.287 0.004 0.000 0.930 269 K CB -0.240 32.265 32.500 0.008 0.000 0.720 269 K HN 0.356 nan 8.250 nan 0.000 0.450 270 I N 0.546 121.126 120.570 0.017 0.000 2.277 270 I HA -0.217 3.955 4.170 0.004 0.000 0.243 270 I C 2.050 178.183 176.117 0.027 0.000 1.094 270 I CA 0.905 62.223 61.300 0.029 0.000 1.393 270 I CB -0.116 37.907 38.000 0.038 0.000 1.078 270 I HN 0.088 nan 8.210 nan 0.000 0.417 271 K N 0.726 121.138 120.400 0.021 0.000 2.218 271 K HA -0.216 4.107 4.320 0.004 0.000 0.205 271 K C 1.752 178.355 176.600 0.004 0.000 1.046 271 K CA 1.366 57.664 56.287 0.019 0.000 0.933 271 K CB -0.116 32.394 32.500 0.016 0.000 0.728 271 K HN 0.484 nan 8.250 nan 0.000 0.454 272 E N -0.045 120.149 120.200 -0.010 0.000 2.140 272 E HA -0.024 4.328 4.350 0.004 0.000 0.191 272 E C 2.054 178.609 176.600 -0.075 0.000 0.973 272 E CA 0.092 56.472 56.400 -0.033 0.000 0.829 272 E CB 0.158 29.839 29.700 -0.031 0.000 0.781 272 E HN 0.192 nan 8.360 nan 0.000 0.466 273 R N 0.728 121.178 120.500 -0.083 0.000 2.096 273 R HA -0.093 4.249 4.340 0.004 0.000 0.235 273 R C 2.319 178.499 176.300 -0.201 0.000 1.127 273 R CA 1.052 57.035 56.100 -0.195 0.000 0.968 273 R CB -0.228 30.008 30.300 -0.107 0.000 0.861 273 R HN 0.075 nan 8.270 nan 0.000 0.440 274 A N 1.555 124.378 122.820 0.004 0.000 1.883 274 A HA -0.208 4.114 4.320 0.004 0.000 0.217 274 A C 1.596 179.213 177.584 0.055 0.000 1.186 274 A CA 1.846 53.947 52.037 0.108 0.000 0.624 274 A CB -0.421 18.633 19.000 0.090 0.000 0.822 274 A HN 0.182 nan 8.150 nan 0.000 0.444 275 D N -0.178 120.221 120.400 -0.003 0.000 2.104 275 D HA -0.146 4.496 4.640 0.004 0.000 0.194 275 D C 1.898 178.177 176.300 -0.035 0.000 0.994 275 D CA 1.544 55.538 54.000 -0.009 0.000 0.830 275 D CB -0.493 40.297 40.800 -0.018 0.000 0.959 275 D HN 0.663 nan 8.370 nan 0.000 0.452 276 E N -0.658 119.471 120.200 -0.118 0.000 2.160 276 E HA -0.190 4.163 4.350 0.004 0.000 0.195 276 E C 1.848 178.367 176.600 -0.134 0.000 0.991 276 E CA 0.755 57.050 56.400 -0.174 0.000 0.810 276 E CB -0.059 29.455 29.700 -0.310 0.000 0.742 276 E HN 0.391 nan 8.360 nan 0.000 0.466 277 Y N 0.733 121.035 120.300 0.002 0.000 2.177 277 Y HA -0.098 4.455 4.550 0.005 0.000 0.291 277 Y C 2.692 178.593 175.900 0.002 0.000 1.117 277 Y CA 0.956 59.057 58.100 0.002 0.000 1.114 277 Y CB -0.939 37.523 38.460 0.003 0.000 1.017 277 Y HN -0.067 nan 8.280 nan 0.000 0.505 278 T N 0.604 115.262 114.554 0.174 0.000 2.536 278 T HA -0.307 4.045 4.350 0.004 0.000 0.263 278 T C 1.870 176.609 174.700 0.065 0.000 1.115 278 T CA 2.084 64.242 62.100 0.096 0.000 1.180 278 T CB -0.978 67.931 68.868 0.068 0.000 0.864 278 T HN 0.374 nan 8.240 nan 0.000 0.419 279 A N 0.751 123.597 122.820 0.044 0.000 2.215 279 A HA 0.202 4.524 4.320 0.004 0.000 0.208 279 A C 1.801 179.402 177.584 0.028 0.000 1.296 279 A CA 0.485 52.538 52.037 0.026 0.000 0.918 279 A CB -0.529 18.478 19.000 0.010 0.000 0.806 279 A HN 0.471 nan 8.150 nan 0.000 0.490 280 L N -1.558 119.697 121.223 0.053 0.000 2.758 280 L HA 0.162 4.504 4.340 0.004 0.000 0.234 280 L C 1.636 178.538 176.870 0.054 0.000 1.049 280 L CA 0.646 55.520 54.840 0.057 0.000 0.908 280 L CB -0.287 41.829 42.059 0.095 0.000 1.362 280 L HN 0.220 nan 8.230 nan 0.000 0.499 281 I N 0.805 121.412 120.570 0.063 0.000 2.163 281 I HA -0.280 3.892 4.170 0.004 0.000 0.243 281 I C 2.648 178.775 176.117 0.017 0.000 1.085 281 I CA 1.298 62.620 61.300 0.036 0.000 1.347 281 I CB -0.910 37.112 38.000 0.037 0.000 1.044 281 I HN 0.260 nan 8.210 nan 0.000 0.408 282 M N 0.312 119.923 119.600 0.018 0.000 2.077 282 M HA -0.158 4.324 4.480 0.004 0.000 0.261 282 M C 1.988 178.281 176.300 -0.013 0.000 1.070 282 M CA 1.488 56.787 55.300 -0.001 0.000 1.125 282 M CB -1.408 31.195 32.600 0.005 0.000 1.339 282 M HN 0.253 nan 8.290 nan 0.000 0.409 283 E N -0.280 119.918 120.200 -0.003 0.000 2.515 283 E HA -0.148 4.204 4.350 0.004 0.000 0.201 283 E C 1.725 178.320 176.600 -0.009 0.000 1.071 283 E CA 0.384 56.779 56.400 -0.008 0.000 0.880 283 E CB 0.088 29.787 29.700 -0.002 0.000 0.828 283 E HN 0.525 nan 8.360 nan 0.000 0.540 284 E N -0.296 119.900 120.200 -0.007 0.000 2.367 284 E HA -0.010 4.342 4.350 0.004 0.000 0.204 284 E C 1.405 177.995 176.600 -0.017 0.000 0.840 284 E CA 0.008 56.404 56.400 -0.008 0.000 1.051 284 E CB 0.404 30.105 29.700 0.003 0.000 1.051 284 E HN 0.106 nan 8.360 nan 0.000 0.509 285 L N 1.175 122.386 121.223 -0.021 0.000 2.446 285 L HA 0.084 4.426 4.340 0.004 0.000 0.219 285 L C 0.613 177.447 176.870 -0.061 0.000 1.116 285 L CA 0.975 55.797 54.840 -0.031 0.000 0.844 285 L CB 0.551 42.598 42.059 -0.020 0.000 0.970 285 L HN -0.028 nan 8.230 nan 0.000 0.457 286 D N -1.556 118.802 120.400 -0.069 0.000 2.861 286 D HA 0.197 4.839 4.640 0.004 0.000 0.357 286 D C -1.773 174.479 176.300 -0.080 0.000 1.250 286 D CA -1.768 52.165 54.000 -0.111 0.000 0.802 286 D CB 0.694 41.407 40.800 -0.144 0.000 1.141 286 D HN -0.058 nan 8.370 nan 0.000 0.489 287 P HA -0.156 nan 4.420 nan 0.000 0.216 287 P C 1.294 178.570 177.300 -0.041 0.000 1.154 287 P CA 1.657 64.733 63.100 -0.041 0.000 0.865 287 P CB 0.068 31.748 31.700 -0.033 0.000 0.789 288 T N -5.799 108.723 114.554 -0.053 0.000 3.107 288 T HA 0.053 4.405 4.350 0.004 0.000 0.249 288 T C 0.674 175.344 174.700 -0.049 0.000 1.096 288 T CA 0.041 62.114 62.100 -0.044 0.000 1.012 288 T CB -1.174 67.670 68.868 -0.041 0.000 0.977 288 T HN 0.222 nan 8.240 nan 0.000 0.527 289 N N 0.332 118.991 118.700 -0.067 0.000 2.753 289 N HA -0.125 4.617 4.740 0.004 0.000 0.252 289 N C 0.246 175.716 175.510 -0.067 0.000 1.071 289 N CA -0.079 52.934 53.050 -0.060 0.000 0.690 289 N CB -0.760 37.709 38.487 -0.030 0.000 0.906 289 N HN 0.185 nan 8.380 nan 0.000 0.552 290 L N 0.114 121.254 121.223 -0.139 0.000 2.217 290 L HA 0.080 4.422 4.340 0.004 0.000 0.211 290 L C 2.251 179.082 176.870 -0.065 0.000 1.107 290 L CA 2.537 57.288 54.840 -0.147 0.000 0.783 290 L CB -1.411 40.428 42.059 -0.367 0.000 0.919 290 L HN 0.737 nan 8.230 nan 0.000 0.442 291 G N -1.337 107.398 108.800 -0.108 0.000 2.168 291 G HA2 -0.241 3.721 3.960 0.004 0.000 0.197 291 G HA3 -0.241 3.721 3.960 0.004 0.000 0.197 291 G C 0.014 174.998 174.900 0.140 0.000 0.997 291 G CA 0.106 45.238 45.100 0.052 0.000 0.658 291 G HN 0.416 nan 8.290 nan 0.000 0.513 292 Y N -1.376 118.928 120.300 0.006 0.000 2.677 292 Y HA 0.735 5.285 4.550 0.000 0.000 0.334 292 Y C -0.612 175.291 175.900 0.006 0.000 1.196 292 Y CA -1.708 56.395 58.100 0.006 0.000 1.059 292 Y CB 0.707 39.170 38.460 0.005 0.000 1.315 292 Y HN 0.673 nan 8.280 nan 0.000 0.455 293 I N -0.677 119.993 120.570 0.167 0.000 2.646 293 I HA 0.745 4.917 4.170 0.004 0.000 0.299 293 I C -0.951 175.272 176.117 0.176 0.000 1.036 293 I CA -0.974 60.376 61.300 0.083 0.000 1.074 293 I CB 2.484 40.503 38.000 0.030 0.000 1.258 293 I HN 0.774 nan 8.210 nan 0.000 0.430 294 E N 3.073 123.351 120.200 0.130 0.000 2.232 294 E HA 0.252 4.605 4.350 0.004 0.000 0.265 294 E C 0.356 176.995 176.600 0.065 0.000 1.001 294 E CA -0.877 55.596 56.400 0.122 0.000 0.870 294 E CB 2.145 31.922 29.700 0.129 0.000 1.175 294 E HN 0.770 nan 8.360 nan 0.000 0.407 295 M N 1.854 121.485 119.600 0.051 0.000 2.106 295 M HA -0.220 4.262 4.480 0.004 0.000 0.259 295 M C 1.675 177.990 176.300 0.025 0.000 1.068 295 M CA 1.881 57.200 55.300 0.031 0.000 1.100 295 M CB -0.101 32.514 32.600 0.024 0.000 1.351 295 M HN 0.499 nan 8.290 nan 0.000 0.404 296 E N -0.877 119.339 120.200 0.027 0.000 2.208 296 E HA -0.185 4.167 4.350 0.004 0.000 0.193 296 E C 1.375 177.984 176.600 0.015 0.000 0.988 296 E CA 1.289 57.700 56.400 0.019 0.000 0.828 296 E CB -0.969 28.742 29.700 0.019 0.000 0.763 296 E HN 0.561 nan 8.360 nan 0.000 0.478 297 D N 1.010 121.421 120.400 0.017 0.000 2.144 297 D HA -0.109 4.533 4.640 0.004 0.000 0.199 297 D C 1.990 178.293 176.300 0.005 0.000 0.984 297 D CA 0.645 54.649 54.000 0.007 0.000 0.834 297 D CB -0.078 40.723 40.800 0.002 0.000 0.955 297 D HN 0.131 nan 8.370 nan 0.000 0.465 298 L N 1.155 122.384 121.223 0.010 0.000 1.988 298 L HA -0.115 4.228 4.340 0.004 0.000 0.207 298 L C 2.303 179.175 176.870 0.004 0.000 1.071 298 L CA 1.482 56.326 54.840 0.006 0.000 0.744 298 L CB -0.802 41.263 42.059 0.009 0.000 0.893 298 L HN -0.039 nan 8.230 nan 0.000 0.433 299 E N -0.804 119.399 120.200 0.006 0.000 2.086 299 E HA -0.327 4.025 4.350 0.004 0.000 0.205 299 E C 2.154 178.755 176.600 0.002 0.000 1.027 299 E CA 1.726 58.129 56.400 0.004 0.000 0.830 299 E CB -0.280 29.423 29.700 0.006 0.000 0.751 299 E HN 0.536 nan 8.360 nan 0.000 0.456 300 A N 0.755 123.576 122.820 0.002 0.000 1.969 300 A HA -0.115 4.207 4.320 0.004 0.000 0.218 300 A C 2.125 179.707 177.584 -0.002 0.000 1.169 300 A CA 0.726 52.763 52.037 -0.000 0.000 0.635 300 A CB -0.489 18.511 19.000 -0.001 0.000 0.810 300 A HN 0.282 nan 8.150 nan 0.000 0.445 301 L N -0.684 120.537 121.223 -0.003 0.000 1.989 301 L HA -0.111 4.231 4.340 0.004 0.000 0.211 301 L C 1.703 178.570 176.870 -0.006 0.000 1.071 301 L CA 1.693 56.530 54.840 -0.005 0.000 0.749 301 L CB -0.183 41.873 42.059 -0.006 0.000 0.890 301 L HN 0.416 nan 8.230 nan 0.000 0.431 302 L N -0.360 120.860 121.223 -0.006 0.000 2.653 302 L HA 0.180 4.522 4.340 0.004 0.000 0.231 302 L C 0.198 177.065 176.870 -0.006 0.000 1.153 302 L CA -0.186 54.650 54.840 -0.007 0.000 0.933 302 L CB 0.432 42.486 42.059 -0.009 0.000 1.175 302 L HN 0.188 nan 8.230 nan 0.000 0.473 303 L N 0.000 121.221 121.223 -0.004 0.000 2.949 303 L HA 0.000 4.342 4.340 0.004 0.000 0.249 303 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 303 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 303 L HN 0.000 nan 8.230 nan 0.000 0.502