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 1yq6_1_A DATA FIRST_RESID 197 DATA SEQUENCE GGVTDALSLX YSTSTGGPAS IAANALTDFD LSGALTVNSV GTGLTKSAAG DATA SEQUENCE IQLAAGKSGL YQITXTVKNN TVTTGNYLLR VKYGSSDFVV ACPASSLTAG DATA SEQUENCE GTISLLIYCN VLGVVSLDVL KFSLCNDGAA LSNYIINITA AKIN 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 197 G HA2 0.000 nan 3.960 nan 0.000 0.244 197 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 197 G C 0.000 174.890 174.900 -0.017 0.000 0.946 197 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 198 G N -0.843 107.946 108.800 -0.020 0.000 2.632 198 G HA2 0.258 4.218 3.960 0.000 0.000 0.224 198 G HA3 0.258 4.218 3.960 0.000 0.000 0.224 198 G C 0.113 174.995 174.900 -0.031 0.000 1.341 198 G CA 0.227 45.313 45.100 -0.023 0.000 0.880 198 G HN 1.778 nan 8.290 nan 0.000 0.566 199 V N -3.162 116.731 119.914 -0.035 0.000 2.919 199 V HA 0.875 4.995 4.120 0.000 0.000 0.316 199 V C 1.477 177.545 176.094 -0.043 0.000 1.077 199 V CA 0.922 63.192 62.300 -0.050 0.000 0.977 199 V CB 1.291 33.077 31.823 -0.061 0.000 1.039 199 V HN 2.109 nan 8.190 nan 0.000 0.441 200 T N -1.182 113.340 114.554 -0.054 0.000 2.978 200 T HA 0.179 4.529 4.350 0.000 0.000 0.262 200 T C 0.160 174.844 174.700 -0.026 0.000 1.063 200 T CA 1.065 63.142 62.100 -0.037 0.000 1.140 200 T CB -0.434 68.410 68.868 -0.040 0.000 0.886 200 T HN 0.826 nan 8.240 nan 0.000 0.470 201 D N 0.066 120.444 120.400 -0.037 0.000 2.857 201 D HA 0.757 5.397 4.640 0.000 0.000 0.227 201 D C -1.157 175.145 176.300 0.003 0.000 1.192 201 D CA -0.403 53.595 54.000 -0.003 0.000 0.857 201 D CB 2.105 42.922 40.800 0.028 0.000 1.645 201 D HN 0.518 nan 8.370 nan 0.000 0.482 202 A N 1.036 123.871 122.820 0.025 0.000 2.599 202 A HA 0.680 5.000 4.320 0.000 0.000 0.294 202 A C -2.276 175.327 177.584 0.031 0.000 1.055 202 A CA -0.593 51.462 52.037 0.030 0.000 0.683 202 A CB 1.251 20.255 19.000 0.007 0.000 1.278 202 A HN 0.489 nan 8.150 nan 0.000 0.412 203 L N 0.727 121.969 121.223 0.032 0.000 2.493 203 L HA 0.840 5.181 4.340 0.000 0.000 0.265 203 L C -0.663 176.204 176.870 -0.004 0.000 0.954 203 L CA 0.143 54.992 54.840 0.015 0.000 0.844 203 L CB 2.168 44.239 42.059 0.020 0.000 1.302 203 L HN 0.928 nan 8.230 nan 0.000 0.405 204 S N 4.951 120.643 115.700 -0.014 0.000 2.605 204 S HA 0.866 5.336 4.470 0.000 0.000 0.308 204 S C -0.895 173.685 174.600 -0.033 0.000 1.113 204 S CA -0.513 57.672 58.200 -0.026 0.000 1.049 204 S CB 0.521 63.713 63.200 -0.014 0.000 1.001 204 S HN 0.613 nan 8.310 nan 0.000 0.480 208 S N 0.693 116.225 115.700 -0.279 0.000 2.688 208 S HA 0.388 4.858 4.470 0.000 0.000 0.275 208 S C 0.499 174.759 174.600 -0.565 0.000 1.175 208 S CA -0.208 57.704 58.200 -0.481 0.000 0.818 208 S CB 1.185 64.173 63.200 -0.352 0.000 1.157 208 S HN 0.970 nan 8.310 nan 0.000 0.482 209 T N -1.031 113.123 114.554 -0.666 0.000 2.929 209 T HA -0.002 4.348 4.350 0.000 0.000 0.271 209 T C 1.402 175.951 174.700 -0.252 0.000 1.085 209 T CA 1.617 63.484 62.100 -0.387 0.000 1.125 209 T CB -0.687 67.984 68.868 -0.327 0.000 0.874 209 T HN 0.460 nan 8.240 nan 0.000 0.494 210 S N 1.287 116.842 115.700 -0.242 0.000 2.517 210 S HA 0.130 4.600 4.470 0.000 0.000 0.214 210 S C 1.066 175.588 174.600 -0.130 0.000 0.991 210 S CA 0.430 58.537 58.200 -0.155 0.000 0.906 210 S CB 0.245 63.367 63.200 -0.130 0.000 0.789 210 S HN 0.859 nan 8.310 nan 0.000 0.513 211 T N -1.386 113.067 114.554 -0.167 0.000 3.514 211 T HA 0.581 4.931 4.350 0.000 0.000 0.259 211 T C 0.898 175.531 174.700 -0.112 0.000 1.466 211 T CA 0.041 62.079 62.100 -0.103 0.000 1.562 211 T CB 0.381 69.216 68.868 -0.055 0.000 0.924 211 T HN 0.267 nan 8.240 nan 0.000 0.678 212 G N 0.511 109.244 108.800 -0.112 0.000 2.179 212 G HA2 -0.107 3.853 3.960 0.000 0.000 0.260 212 G HA3 -0.107 3.853 3.960 0.000 0.000 0.260 212 G C 0.495 175.272 174.900 -0.206 0.000 0.977 212 G CA -0.206 44.866 45.100 -0.048 0.000 0.641 212 G HN 1.189 nan 8.290 nan 0.000 0.533 213 G N 0.193 108.612 108.800 -0.635 0.000 2.502 213 G HA2 0.714 4.674 3.960 0.000 0.000 0.305 213 G HA3 0.714 4.674 3.960 0.000 0.000 0.305 213 G C -1.768 173.011 174.900 -0.202 0.000 1.190 213 G CA -0.683 43.943 45.100 -0.790 0.000 0.933 213 G HN 0.239 nan 8.290 nan 0.000 0.503 214 P HA 0.144 nan 4.420 nan 0.000 0.268 214 P C 0.730 178.073 177.300 0.072 0.000 1.205 214 P CA 0.164 63.295 63.100 0.051 0.000 0.771 214 P CB 1.336 33.102 31.700 0.109 0.000 0.858 215 A N 2.341 125.186 122.820 0.041 0.000 2.076 215 A HA -0.050 4.270 4.320 0.000 0.000 0.220 215 A C 1.159 178.790 177.584 0.077 0.000 1.160 215 A CA 1.499 53.554 52.037 0.029 0.000 0.653 215 A CB -0.429 18.578 19.000 0.012 0.000 0.801 215 A HN 0.595 nan 8.150 nan 0.000 0.455 216 S N -1.129 114.633 115.700 0.103 0.000 2.652 216 S HA 0.501 4.971 4.470 0.000 0.000 0.273 216 S C -1.008 173.656 174.600 0.107 0.000 1.172 216 S CA -0.652 57.617 58.200 0.116 0.000 1.009 216 S CB 0.398 63.641 63.200 0.072 0.000 1.094 216 S HN 0.239 nan 8.310 nan 0.000 0.471 217 I N 4.441 125.074 120.570 0.105 0.000 2.322 217 I HA 0.352 4.522 4.170 0.000 0.000 0.292 217 I C 1.062 177.216 176.117 0.061 0.000 1.060 217 I CA -0.434 60.913 61.300 0.078 0.000 1.309 217 I CB 0.946 38.953 38.000 0.011 0.000 1.415 217 I HN 0.791 nan 8.210 nan 0.000 0.492 218 A N 5.567 128.421 122.820 0.058 0.000 2.555 218 A HA 0.436 4.756 4.320 0.000 0.000 0.233 218 A C 0.630 178.223 177.584 0.014 0.000 1.060 218 A CA -0.093 51.964 52.037 0.033 0.000 0.759 218 A CB 0.189 19.207 19.000 0.030 0.000 0.995 218 A HN 0.842 nan 8.150 nan 0.000 0.506 219 A N 1.769 124.589 122.820 0.000 0.000 2.351 219 A HA 0.450 4.770 4.320 0.000 0.000 0.257 219 A C 0.916 178.487 177.584 -0.022 0.000 1.087 219 A CA 0.216 52.240 52.037 -0.021 0.000 0.798 219 A CB -0.264 18.722 19.000 -0.024 0.000 1.033 219 A HN 1.357 nan 8.150 nan 0.000 0.488 220 N N -1.150 117.529 118.700 -0.036 0.000 2.698 220 N HA -0.148 4.592 4.740 0.000 0.000 0.258 220 N C -0.234 175.261 175.510 -0.024 0.000 0.978 220 N CA 0.402 53.433 53.050 -0.032 0.000 0.777 220 N CB -0.701 37.769 38.487 -0.028 0.000 0.907 220 N HN 1.334 nan 8.380 nan 0.000 0.543 221 A N 0.868 123.674 122.820 -0.024 0.000 2.605 221 A HA 0.658 4.978 4.320 0.000 0.000 0.294 221 A C -1.119 176.444 177.584 -0.036 0.000 1.062 221 A CA -0.583 51.439 52.037 -0.025 0.000 0.682 221 A CB 1.381 20.373 19.000 -0.014 0.000 1.278 221 A HN 0.182 nan 8.150 nan 0.000 0.410 222 L N 1.987 123.178 121.223 -0.053 0.000 2.401 222 L HA 0.454 4.794 4.340 0.000 0.000 0.263 222 L C -0.561 176.246 176.870 -0.106 0.000 1.004 222 L CA -0.251 54.533 54.840 -0.093 0.000 0.881 222 L CB 1.880 43.879 42.059 -0.100 0.000 1.219 222 L HN 0.747 nan 8.230 nan 0.000 0.441 223 T N 0.492 114.980 114.554 -0.110 0.000 2.771 223 T HA 0.245 4.596 4.350 0.000 0.000 0.281 223 T C -0.308 174.292 174.700 -0.166 0.000 0.982 223 T CA -0.716 61.337 62.100 -0.079 0.000 0.978 223 T CB 1.256 70.129 68.868 0.008 0.000 0.930 223 T HN 0.289 nan 8.240 nan 0.000 0.447 224 D N 2.111 122.431 120.400 -0.134 0.000 2.472 224 D HA 0.053 4.693 4.640 0.000 0.000 0.237 224 D C 0.023 176.328 176.300 0.009 0.000 1.141 224 D CA 0.513 54.422 54.000 -0.152 0.000 0.875 224 D CB 0.458 41.215 40.800 -0.070 0.000 1.192 224 D HN 0.445 nan 8.370 nan 0.000 0.450 225 F N 0.858 120.848 119.950 0.068 0.000 2.427 225 F HA 0.027 4.553 4.527 -0.000 0.000 0.352 225 F C 1.412 177.238 175.800 0.044 0.000 1.100 225 F CA -0.871 57.167 58.000 0.064 0.000 1.191 225 F CB 0.833 39.777 39.000 -0.093 0.000 1.128 225 F HN 0.098 nan 8.300 nan 0.000 0.533 226 D N 4.878 125.476 120.400 0.329 0.000 2.325 226 D HA 0.127 4.767 4.640 0.000 0.000 0.251 226 D C 0.238 176.647 176.300 0.183 0.000 1.196 226 D CA 0.076 54.201 54.000 0.208 0.000 0.866 226 D CB 0.946 41.863 40.800 0.194 0.000 1.101 226 D HN 0.531 nan 8.370 nan 0.000 0.476 227 L N 3.152 124.420 121.223 0.074 0.000 2.700 227 L HA 0.003 4.343 4.340 0.000 0.000 0.234 227 L C 2.223 179.132 176.870 0.066 0.000 1.156 227 L CA -0.100 54.735 54.840 -0.008 0.000 0.946 227 L CB -0.030 41.957 42.059 -0.120 0.000 1.216 227 L HN 0.354 nan 8.230 nan 0.000 0.493 228 S N -0.202 115.552 115.700 0.090 0.000 2.399 228 S HA -0.121 4.349 4.470 0.000 0.000 0.231 228 S C 1.714 176.360 174.600 0.077 0.000 1.022 228 S CA 1.198 59.441 58.200 0.072 0.000 0.983 228 S CB -0.469 62.771 63.200 0.065 0.000 0.803 228 S HN 0.427 nan 8.310 nan 0.000 0.480 229 G N 0.630 109.496 108.800 0.110 0.000 3.371 229 G HA2 0.593 4.553 3.960 0.000 0.000 0.248 229 G HA3 0.593 4.553 3.960 0.000 0.000 0.248 229 G C 0.251 175.216 174.900 0.109 0.000 1.161 229 G CA 0.054 45.207 45.100 0.089 0.000 0.796 229 G HN 0.774 nan 8.290 nan 0.000 0.539 230 A N 0.140 123.052 122.820 0.153 0.000 2.351 230 A HA 0.596 4.916 4.320 0.000 0.000 0.257 230 A C -0.163 177.467 177.584 0.077 0.000 1.087 230 A CA -0.466 51.676 52.037 0.176 0.000 0.798 230 A CB 0.729 19.823 19.000 0.157 0.000 1.033 230 A HN 0.451 nan 8.150 nan 0.000 0.488 231 L N 1.607 122.866 121.223 0.060 0.000 2.319 231 L HA 0.348 4.688 4.340 0.000 0.000 0.280 231 L C 0.348 177.228 176.870 0.017 0.000 1.099 231 L CA 0.674 55.529 54.840 0.026 0.000 0.828 231 L CB 0.664 42.730 42.059 0.013 0.000 1.150 231 L HN 0.617 nan 8.230 nan 0.000 0.442 232 T N 5.449 120.010 114.554 0.010 0.000 2.727 232 T HA 0.169 4.519 4.350 0.000 0.000 0.295 232 T C 1.440 176.141 174.700 0.001 0.000 0.915 232 T CA -0.368 61.734 62.100 0.004 0.000 1.066 232 T CB 0.722 69.593 68.868 0.005 0.000 0.891 232 T HN 0.514 nan 8.240 nan 0.000 0.516 233 V N 3.386 123.299 119.914 -0.002 0.000 2.535 233 V HA 0.085 4.205 4.120 0.000 0.000 0.246 233 V C 0.971 177.063 176.094 -0.003 0.000 1.045 233 V CA 0.857 63.155 62.300 -0.003 0.000 1.058 233 V CB -0.350 31.471 31.823 -0.005 0.000 0.689 233 V HN 0.838 nan 8.190 nan 0.000 0.461 234 N N -1.124 117.574 118.700 -0.003 0.000 2.504 234 N HA 0.409 5.149 4.740 0.000 0.000 0.268 234 N C -1.290 174.220 175.510 0.001 0.000 1.184 234 N CA -0.027 53.022 53.050 -0.002 0.000 0.875 234 N CB 2.249 40.734 38.487 -0.003 0.000 1.630 234 N HN 0.009 nan 8.380 nan 0.000 0.486 235 S N 1.758 117.459 115.700 0.003 0.000 2.548 235 S HA 0.744 5.214 4.470 0.000 0.000 0.276 235 S C -1.948 172.656 174.600 0.006 0.000 1.129 235 S CA -0.454 57.750 58.200 0.006 0.000 0.931 235 S CB 0.920 64.125 63.200 0.008 0.000 1.068 235 S HN 0.339 nan 8.310 nan 0.000 0.480 236 V N 4.172 124.091 119.914 0.009 0.000 2.577 236 V HA 0.838 4.958 4.120 0.000 0.000 0.303 236 V C 0.897 176.997 176.094 0.010 0.000 1.042 236 V CA 0.449 62.753 62.300 0.005 0.000 0.872 236 V CB 0.684 32.506 31.823 -0.000 0.000 0.998 236 V HN 1.594 nan 8.190 nan 0.000 0.423 237 G N 4.562 113.367 108.800 0.008 0.000 2.645 237 G HA2 -0.153 3.807 3.960 0.000 0.000 0.239 237 G HA3 -0.153 3.807 3.960 0.000 0.000 0.239 237 G C 0.430 175.341 174.900 0.018 0.000 1.331 237 G CA 0.494 45.601 45.100 0.012 0.000 0.890 237 G HN 1.653 nan 8.290 nan 0.000 0.572 238 T N -3.581 110.987 114.554 0.023 0.000 3.144 238 T HA 0.504 4.854 4.350 0.000 0.000 0.290 238 T C 1.947 176.670 174.700 0.037 0.000 0.966 238 T CA 1.013 63.130 62.100 0.027 0.000 0.907 238 T CB 0.818 69.700 68.868 0.022 0.000 1.152 238 T HN 1.803 nan 8.240 nan 0.000 0.532 239 G N 1.583 110.411 108.800 0.047 0.000 2.511 239 G HA2 0.305 4.265 3.960 0.000 0.000 0.217 239 G HA3 0.305 4.265 3.960 0.000 0.000 0.217 239 G C 0.339 175.288 174.900 0.083 0.000 1.133 239 G CA 0.164 45.305 45.100 0.068 0.000 0.792 239 G HN 0.530 nan 8.290 nan 0.000 0.539 240 L N 1.756 123.027 121.223 0.079 0.000 2.343 240 L HA 0.497 4.837 4.340 0.000 0.000 0.278 240 L C -0.468 176.435 176.870 0.055 0.000 0.996 240 L CA -0.627 54.261 54.840 0.080 0.000 0.831 240 L CB 2.301 44.425 42.059 0.108 0.000 1.232 240 L HN 0.061 nan 8.230 nan 0.000 0.413 241 T N -0.744 113.840 114.554 0.049 0.000 2.912 241 T HA 0.465 4.815 4.350 0.000 0.000 0.299 241 T C -0.614 174.110 174.700 0.039 0.000 1.052 241 T CA -1.153 60.969 62.100 0.038 0.000 0.996 241 T CB 1.935 70.823 68.868 0.034 0.000 1.070 241 T HN 0.530 nan 8.240 nan 0.000 0.465 242 K N 1.231 121.648 120.400 0.028 0.000 2.258 242 K HA 0.667 4.987 4.320 0.000 0.000 0.264 242 K C -0.025 176.596 176.600 0.036 0.000 1.007 242 K CA -0.562 55.740 56.287 0.026 0.000 0.941 242 K CB 0.698 33.203 32.500 0.010 0.000 0.966 242 K HN 0.914 nan 8.250 nan 0.000 0.480 243 S N -0.365 115.361 115.700 0.044 0.000 2.661 243 S HA 0.456 4.926 4.470 0.000 0.000 0.268 243 S C 0.429 175.064 174.600 0.059 0.000 1.162 243 S CA -0.505 57.724 58.200 0.048 0.000 0.817 243 S CB 0.908 64.135 63.200 0.045 0.000 1.141 243 S HN 0.683 nan 8.310 nan 0.000 0.477 244 A N 0.167 123.022 122.820 0.058 0.000 2.121 244 A HA 0.421 4.741 4.320 0.000 0.000 0.218 244 A C 1.970 179.599 177.584 0.074 0.000 1.154 244 A CA 1.658 53.737 52.037 0.070 0.000 0.679 244 A CB -1.264 17.770 19.000 0.058 0.000 0.795 244 A HN 1.489 nan 8.150 nan 0.000 0.458 245 A N -2.167 120.690 122.820 0.062 0.000 2.095 245 A HA 0.517 4.837 4.320 0.000 0.000 0.212 245 A C 1.427 179.062 177.584 0.085 0.000 1.162 245 A CA 1.516 53.586 52.037 0.056 0.000 0.753 245 A CB -0.185 18.832 19.000 0.028 0.000 0.840 245 A HN 1.605 nan 8.150 nan 0.000 0.468 246 G N -1.071 107.796 108.800 0.111 0.000 2.350 246 G HA2 0.169 4.129 3.960 0.000 0.000 0.085 246 G HA3 0.169 4.129 3.960 0.000 0.000 0.085 246 G C -1.120 173.883 174.900 0.172 0.000 1.159 246 G CA -0.275 44.944 45.100 0.198 0.000 1.146 246 G HN 0.307 nan 8.290 nan 0.000 0.449 247 I N 2.340 123.058 120.570 0.247 0.000 2.382 247 I HA 0.327 4.497 4.170 0.000 0.000 0.286 247 I C -0.282 175.906 176.117 0.119 0.000 1.002 247 I CA -0.724 60.677 61.300 0.168 0.000 1.135 247 I CB 1.759 39.887 38.000 0.213 0.000 1.288 247 I HN 0.271 nan 8.210 nan 0.000 0.448 248 Q N 5.548 125.395 119.800 0.078 0.000 2.327 248 Q HA 0.416 4.756 4.340 0.000 0.000 0.254 248 Q C -0.834 175.194 176.000 0.047 0.000 0.952 248 Q CA -0.600 55.239 55.803 0.058 0.000 0.884 248 Q CB 2.097 30.862 28.738 0.045 0.000 1.224 248 Q HN 0.405 nan 8.270 nan 0.000 0.422 249 L N 1.458 122.706 121.223 0.041 0.000 2.296 249 L HA 0.447 4.787 4.340 0.000 0.000 0.286 249 L C 0.138 177.034 176.870 0.043 0.000 1.023 249 L CA -0.249 54.604 54.840 0.022 0.000 0.812 249 L CB 1.456 43.488 42.059 -0.044 0.000 1.223 249 L HN 0.705 nan 8.230 nan 0.000 0.421 250 A N 2.718 125.570 122.820 0.052 0.000 2.346 250 A HA 0.731 5.051 4.320 0.000 0.000 0.252 250 A C 0.399 178.012 177.584 0.047 0.000 1.089 250 A CA -0.027 52.037 52.037 0.046 0.000 0.797 250 A CB 0.193 19.220 19.000 0.045 0.000 1.047 250 A HN 0.859 nan 8.150 nan 0.000 0.494 251 A N -0.296 122.547 122.820 0.039 0.000 2.520 251 A HA 0.470 4.790 4.320 0.000 0.000 0.235 251 A C 1.620 179.228 177.584 0.041 0.000 1.065 251 A CA 0.783 52.843 52.037 0.038 0.000 0.764 251 A CB -0.800 18.218 19.000 0.030 0.000 1.002 251 A HN 2.758 nan 8.150 nan 0.000 0.502 252 G N 0.852 109.678 108.800 0.043 0.000 2.184 252 G HA2 -0.227 3.733 3.960 0.000 0.000 0.264 252 G HA3 -0.227 3.733 3.960 0.000 0.000 0.264 252 G C 0.528 175.458 174.900 0.050 0.000 0.975 252 G CA 0.658 45.784 45.100 0.043 0.000 0.642 252 G HN 0.686 nan 8.290 nan 0.000 0.536 253 K N 1.172 121.610 120.400 0.063 0.000 2.684 253 K HA 0.332 4.652 4.320 0.000 0.000 0.215 253 K C 0.879 177.545 176.600 0.110 0.000 1.073 253 K CA -0.002 56.340 56.287 0.092 0.000 1.197 253 K CB 0.368 32.948 32.500 0.133 0.000 0.955 253 K HN 0.352 nan 8.250 nan 0.000 0.473 254 S N 0.379 116.112 115.700 0.056 0.000 2.579 254 S HA 0.489 4.959 4.470 0.000 0.000 0.275 254 S C 0.808 175.389 174.600 -0.031 0.000 1.345 254 S CA 0.367 58.559 58.200 -0.013 0.000 1.031 254 S CB 1.059 64.278 63.200 0.032 0.000 0.892 254 S HN 0.642 nan 8.310 nan 0.000 0.529 255 G N 0.745 109.397 108.800 -0.247 0.000 2.350 255 G HA2 0.209 4.169 3.960 0.000 0.000 0.276 255 G HA3 0.209 4.169 3.960 0.000 0.000 0.276 255 G C -1.922 172.862 174.900 -0.193 0.000 1.313 255 G CA -1.115 43.895 45.100 -0.150 0.000 0.903 255 G HN 0.613 nan 8.290 nan 0.000 0.490 256 L N 0.561 121.722 121.223 -0.103 0.000 2.276 256 L HA 0.603 4.943 4.340 0.000 0.000 0.286 256 L C -0.927 175.786 176.870 -0.261 0.000 1.061 256 L CA -0.614 54.195 54.840 -0.052 0.000 0.807 256 L CB 0.962 43.022 42.059 0.002 0.000 1.177 256 L HN 0.484 nan 8.230 nan 0.000 0.429 257 Y N 1.517 121.737 120.300 -0.133 0.000 2.376 257 Y HA 0.390 4.940 4.550 0.000 0.000 0.340 257 Y C -0.017 175.826 175.900 -0.095 0.000 0.965 257 Y CA -0.818 57.209 58.100 -0.122 0.000 1.078 257 Y CB 1.962 40.320 38.460 -0.171 0.000 1.193 257 Y HN 0.416 nan 8.280 nan 0.000 0.452 258 Q N 3.555 123.380 119.800 0.042 0.000 2.314 258 Q HA 0.656 4.996 4.340 0.000 0.000 0.259 258 Q C -1.671 174.366 176.000 0.061 0.000 0.951 258 Q CA -0.096 55.719 55.803 0.020 0.000 0.909 258 Q CB 0.666 29.399 28.738 -0.009 0.000 1.236 258 Q HN 0.668 nan 8.270 nan 0.000 0.444 259 I N 2.669 123.269 120.570 0.051 0.000 2.647 259 I HA 0.586 4.756 4.170 0.000 0.000 0.295 259 I C -0.182 175.989 176.117 0.091 0.000 1.078 259 I CA -0.567 60.795 61.300 0.103 0.000 1.048 259 I CB 2.713 40.795 38.000 0.137 0.000 1.239 259 I HN 0.539 nan 8.210 nan 0.000 0.421 263 V N 0.721 120.638 119.914 0.004 0.000 2.932 263 V HA 0.853 4.973 4.120 0.000 0.000 0.307 263 V C -1.933 174.101 176.094 -0.100 0.000 1.147 263 V CA -0.693 61.609 62.300 0.004 0.000 0.951 263 V CB 2.007 33.858 31.823 0.047 0.000 1.031 263 V HN 1.050 nan 8.190 nan 0.000 0.426 264 K N 4.413 124.797 120.400 -0.027 0.000 2.507 264 K HA 0.521 4.841 4.320 0.000 0.000 0.251 264 K C -1.159 175.469 176.600 0.048 0.000 0.943 264 K CA -0.392 55.864 56.287 -0.052 0.000 0.794 264 K CB 1.783 34.270 32.500 -0.022 0.000 1.188 264 K HN 0.720 nan 8.250 nan 0.000 0.428 265 N N 3.384 122.122 118.700 0.064 0.000 2.722 265 N HA 0.077 4.817 4.740 0.000 0.000 0.242 265 N C -0.430 175.166 175.510 0.143 0.000 1.398 265 N CA -0.096 53.056 53.050 0.170 0.000 0.755 265 N CB 0.540 39.220 38.487 0.322 0.000 1.268 265 N HN 0.359 nan 8.380 nan 0.000 0.522 266 N N -0.027 118.720 118.700 0.079 0.000 2.417 266 N HA -0.126 4.614 4.740 0.000 0.000 0.187 266 N C 1.490 177.044 175.510 0.074 0.000 1.027 266 N CA 1.543 54.631 53.050 0.064 0.000 0.891 266 N CB 0.030 38.538 38.487 0.034 0.000 0.956 266 N HN 0.587 nan 8.380 nan 0.000 0.442 267 T N -3.066 111.538 114.554 0.084 0.000 3.081 267 T HA 0.137 4.487 4.350 0.000 0.000 0.255 267 T C 0.788 175.539 174.700 0.085 0.000 1.113 267 T CA -0.014 62.129 62.100 0.070 0.000 1.082 267 T CB 0.124 69.026 68.868 0.057 0.000 0.939 267 T HN -0.171 nan 8.240 nan 0.000 0.506 268 V N 3.365 123.358 119.914 0.131 0.000 2.293 268 V HA 0.414 4.534 4.120 0.000 0.000 0.275 268 V C 0.982 177.184 176.094 0.179 0.000 1.021 268 V CA -0.296 62.081 62.300 0.128 0.000 0.815 268 V CB 0.816 32.711 31.823 0.121 0.000 1.025 268 V HN 0.612 nan 8.190 nan 0.000 0.448 269 T N -0.519 114.104 114.554 0.116 0.000 3.174 269 T HA 0.202 4.552 4.350 0.000 0.000 0.269 269 T C 0.520 175.276 174.700 0.093 0.000 1.017 269 T CA 0.243 62.417 62.100 0.123 0.000 0.899 269 T CB 0.103 69.020 68.868 0.083 0.000 1.077 269 T HN 0.665 nan 8.240 nan 0.000 0.552 270 T N -2.294 112.295 114.554 0.059 0.000 2.910 270 T HA 0.763 5.113 4.350 0.000 0.000 0.287 270 T C 0.780 175.473 174.700 -0.010 0.000 1.050 270 T CA -0.180 61.936 62.100 0.027 0.000 1.011 270 T CB 1.306 70.181 68.868 0.011 0.000 1.195 270 T HN 1.091 nan 8.240 nan 0.000 0.540 271 G N 1.288 110.081 108.800 -0.011 0.000 2.645 271 G HA2 -0.125 3.836 3.960 0.000 0.000 0.246 271 G HA3 -0.125 3.836 3.960 0.000 0.000 0.246 271 G C -0.961 173.927 174.900 -0.020 0.000 1.322 271 G CA -0.343 44.736 45.100 -0.036 0.000 0.898 271 G HN 1.045 nan 8.290 nan 0.000 0.573 272 N N -0.671 118.000 118.700 -0.048 0.000 2.269 272 N HA 0.529 5.269 4.740 0.000 0.000 0.304 272 N C -1.272 174.207 175.510 -0.051 0.000 1.072 272 N CA -0.453 52.604 53.050 0.011 0.000 0.802 272 N CB 1.574 40.078 38.487 0.028 0.000 1.348 272 N HN 0.430 nan 8.380 nan 0.000 0.484 273 Y N 0.982 121.300 120.300 0.029 0.000 2.336 273 Y HA 0.345 4.895 4.550 0.000 0.000 0.335 273 Y C 0.327 176.246 175.900 0.031 0.000 1.046 273 Y CA -0.324 57.797 58.100 0.035 0.000 1.198 273 Y CB 0.854 39.341 38.460 0.044 0.000 1.182 273 Y HN 0.185 nan 8.280 nan 0.000 0.502 274 L N 5.867 127.163 121.223 0.122 0.000 2.296 274 L HA 0.502 4.842 4.340 0.000 0.000 0.286 274 L C -1.148 175.778 176.870 0.092 0.000 1.023 274 L CA -0.794 54.094 54.840 0.080 0.000 0.812 274 L CB 0.888 42.962 42.059 0.024 0.000 1.223 274 L HN 0.400 nan 8.230 nan 0.000 0.421 275 L N 4.116 125.391 121.223 0.088 0.000 2.362 275 L HA 0.661 5.001 4.340 0.000 0.000 0.271 275 L C -0.263 176.639 176.870 0.054 0.000 1.002 275 L CA -0.286 54.605 54.840 0.086 0.000 0.818 275 L CB 1.959 44.088 42.059 0.117 0.000 1.298 275 L HN 0.523 nan 8.230 nan 0.000 0.420 276 R N 1.435 121.951 120.500 0.026 0.000 2.604 276 R HA 0.866 5.206 4.340 0.000 0.000 0.281 276 R C -2.063 174.218 176.300 -0.031 0.000 1.020 276 R CA -0.538 55.560 56.100 -0.003 0.000 0.899 276 R CB 2.221 32.486 30.300 -0.058 0.000 1.205 276 R HN 0.436 nan 8.270 nan 0.000 0.450 277 V N 3.903 123.811 119.914 -0.011 0.000 2.656 277 V HA 0.523 4.644 4.120 0.000 0.000 0.307 277 V C -0.693 175.372 176.094 -0.049 0.000 1.051 277 V CA -0.808 61.418 62.300 -0.124 0.000 0.893 277 V CB 2.096 33.893 31.823 -0.044 0.000 0.999 277 V HN 0.740 nan 8.190 nan 0.000 0.426 278 K N 3.104 123.398 120.400 -0.176 0.000 2.435 278 K HA 0.696 5.016 4.320 0.000 0.000 0.251 278 K C -1.948 174.636 176.600 -0.027 0.000 0.954 278 K CA -0.981 55.231 56.287 -0.125 0.000 0.820 278 K CB 2.964 35.356 32.500 -0.180 0.000 1.292 278 K HN 0.627 nan 8.250 nan 0.000 0.436 279 Y N 0.330 120.564 120.300 -0.110 0.000 2.287 279 Y HA 0.301 4.851 4.550 0.000 0.000 0.321 279 Y C 0.128 175.982 175.900 -0.075 0.000 1.173 279 Y CA 0.575 58.627 58.100 -0.080 0.000 1.124 279 Y CB 1.044 39.493 38.460 -0.019 0.000 1.201 279 Y HN 0.926 nan 8.280 nan 0.000 0.421 280 G N 2.890 111.297 108.800 -0.655 0.000 2.583 280 G HA2 -0.381 3.579 3.960 0.000 0.000 0.292 280 G HA3 -0.381 3.579 3.960 0.000 0.000 0.292 280 G C 1.085 175.854 174.900 -0.219 0.000 1.203 280 G CA 0.818 45.669 45.100 -0.415 0.000 0.987 280 G HN 1.504 nan 8.290 nan 0.000 0.554 281 S N -0.457 115.160 115.700 -0.138 0.000 2.562 281 S HA 0.453 4.923 4.470 0.000 0.000 0.221 281 S C 1.064 175.577 174.600 -0.144 0.000 0.975 281 S CA 1.248 59.378 58.200 -0.117 0.000 0.918 281 S CB 0.151 63.306 63.200 -0.075 0.000 0.772 281 S HN 1.071 nan 8.310 nan 0.000 0.531 282 S N 3.188 118.793 115.700 -0.157 0.000 2.585 282 S HA 0.522 4.992 4.470 0.000 0.000 0.277 282 S C -0.599 173.669 174.600 -0.553 0.000 1.241 282 S CA -0.769 57.236 58.200 -0.325 0.000 1.041 282 S CB 0.937 64.002 63.200 -0.225 0.000 0.987 282 S HN 0.702 nan 8.310 nan 0.000 0.512 283 D N 0.559 120.482 120.400 -0.796 0.000 2.857 283 D HA 0.479 5.119 4.640 0.000 0.000 0.227 283 D C -1.468 174.273 176.300 -0.931 0.000 1.192 283 D CA -0.519 53.056 54.000 -0.709 0.000 0.857 283 D CB 0.807 41.409 40.800 -0.331 0.000 1.645 283 D HN 0.333 nan 8.370 nan 0.000 0.482 284 F N 0.248 120.173 119.950 -0.042 0.000 2.540 284 F HA 0.561 5.088 4.527 0.000 0.000 0.317 284 F C 0.339 176.124 175.800 -0.025 0.000 1.104 284 F CA -1.058 56.927 58.000 -0.024 0.000 0.913 284 F CB 2.254 41.244 39.000 -0.017 0.000 1.170 284 F HN 0.352 nan 8.300 nan 0.000 0.450 285 V N 0.602 120.597 119.914 0.136 0.000 3.141 285 V HA 0.970 5.090 4.120 0.000 0.000 0.312 285 V C -1.572 174.571 176.094 0.081 0.000 1.157 285 V CA -0.983 61.364 62.300 0.079 0.000 1.041 285 V CB 1.873 33.712 31.823 0.027 0.000 1.071 285 V HN 0.791 nan 8.190 nan 0.000 0.441 286 V N 0.543 120.498 119.914 0.067 0.000 3.167 286 V HA 0.899 5.019 4.120 0.000 0.000 0.293 286 V C -0.695 175.438 176.094 0.065 0.000 1.379 286 V CA 0.258 62.596 62.300 0.064 0.000 1.019 286 V CB 2.144 34.009 31.823 0.069 0.000 1.115 286 V HN 2.023 nan 8.190 nan 0.000 0.442 287 A N 3.717 126.574 122.820 0.062 0.000 2.355 287 A HA 0.818 5.138 4.320 0.000 0.000 0.317 287 A C -0.821 176.811 177.584 0.081 0.000 1.094 287 A CA -0.363 51.715 52.037 0.070 0.000 0.764 287 A CB 1.397 20.426 19.000 0.049 0.000 1.230 287 A HN 1.116 nan 8.150 nan 0.000 0.448 288 C N 3.485 122.854 119.300 0.116 0.000 2.356 288 C HA 0.500 4.960 4.460 0.000 0.000 0.324 288 C C -2.641 172.438 174.990 0.149 0.000 1.167 288 C CA -1.242 57.846 59.018 0.117 0.000 1.420 288 C CB 0.791 28.597 27.740 0.110 0.000 2.036 288 C HN 0.685 nan 8.230 nan 0.000 0.435 289 P HA 0.169 nan 4.420 nan 0.000 0.264 289 P C -0.154 177.228 177.300 0.138 0.000 1.193 289 P CA 0.765 63.926 63.100 0.101 0.000 0.763 289 P CB 0.504 32.242 31.700 0.064 0.000 0.810 290 A N 3.348 126.272 122.820 0.173 0.000 2.302 290 A HA 0.665 4.985 4.320 0.000 0.000 0.285 290 A C 0.281 177.940 177.584 0.124 0.000 1.105 290 A CA 0.164 52.332 52.037 0.217 0.000 0.816 290 A CB 0.261 19.440 19.000 0.300 0.000 1.067 290 A HN 0.586 nan 8.150 nan 0.000 0.489 291 S N -0.381 115.384 115.700 0.109 0.000 2.643 291 S HA 0.432 4.902 4.470 0.000 0.000 0.270 291 S C 0.643 175.282 174.600 0.064 0.000 1.166 291 S CA 0.294 58.536 58.200 0.070 0.000 0.815 291 S CB 0.872 64.102 63.200 0.050 0.000 1.139 291 S HN 1.103 nan 8.310 nan 0.000 0.472 292 S N -0.390 115.339 115.700 0.048 0.000 2.423 292 S HA 0.075 4.545 4.470 0.000 0.000 0.231 292 S C 1.461 176.079 174.600 0.030 0.000 1.014 292 S CA 1.133 59.358 58.200 0.040 0.000 0.965 292 S CB -0.865 62.354 63.200 0.032 0.000 0.785 292 S HN 0.568 nan 8.310 nan 0.000 0.495 293 L N 0.729 121.968 121.223 0.026 0.000 2.341 293 L HA 0.117 4.457 4.340 0.000 0.000 0.214 293 L C 0.906 177.783 176.870 0.011 0.000 1.115 293 L CA 1.049 55.898 54.840 0.016 0.000 0.820 293 L CB -0.055 42.014 42.059 0.015 0.000 0.944 293 L HN 0.406 nan 8.230 nan 0.000 0.452 294 T N -2.911 111.653 114.554 0.017 0.000 3.504 294 T HA 0.510 4.860 4.350 0.000 0.000 0.286 294 T C 0.136 174.833 174.700 -0.005 0.000 1.530 294 T CA -0.447 61.652 62.100 -0.001 0.000 1.652 294 T CB 0.908 69.781 68.868 0.009 0.000 0.895 294 T HN 0.070 nan 8.240 nan 0.000 0.674 295 A N 1.402 124.212 122.820 -0.016 0.000 3.077 295 A HA 0.759 5.079 4.320 0.000 0.000 0.255 295 A C 1.150 178.564 177.584 -0.284 0.000 1.728 295 A CA 0.142 52.177 52.037 -0.004 0.000 1.383 295 A CB -1.081 17.947 19.000 0.046 0.000 1.097 295 A HN 1.443 nan 8.150 nan 0.000 0.634 296 G N -1.284 107.145 108.800 -0.618 0.000 2.399 296 G HA2 0.608 4.568 3.960 0.000 0.000 0.256 296 G HA3 0.608 4.568 3.960 0.000 0.000 0.256 296 G C -0.315 174.186 174.900 -0.666 0.000 1.236 296 G CA 0.244 44.640 45.100 -1.174 0.000 0.914 296 G HN 1.488 nan 8.290 nan 0.000 0.482 297 G N -2.178 106.405 108.800 -0.363 0.000 2.600 297 G HA2 0.741 4.701 3.960 0.000 0.000 0.293 297 G HA3 0.741 4.701 3.960 0.000 0.000 0.293 297 G C -1.460 173.420 174.900 -0.032 0.000 1.408 297 G CA 0.526 45.565 45.100 -0.102 0.000 0.782 297 G HN 1.198 nan 8.290 nan 0.000 0.482 298 T N 0.043 114.606 114.554 0.016 0.000 2.956 298 T HA 0.632 4.982 4.350 0.000 0.000 0.312 298 T C -1.233 173.498 174.700 0.052 0.000 1.151 298 T CA -0.277 61.842 62.100 0.032 0.000 1.024 298 T CB 1.743 70.621 68.868 0.017 0.000 1.140 298 T HN 0.729 nan 8.240 nan 0.000 0.473 299 I N 1.644 122.253 120.570 0.065 0.000 2.571 299 I HA 0.636 4.806 4.170 0.000 0.000 0.289 299 I C -1.175 174.979 176.117 0.062 0.000 1.115 299 I CA -0.172 61.169 61.300 0.069 0.000 1.045 299 I CB 1.485 39.541 38.000 0.093 0.000 1.238 299 I HN 0.577 nan 8.210 nan 0.000 0.424 300 S N 7.299 123.020 115.700 0.034 0.000 2.526 300 S HA 0.815 5.285 4.470 0.000 0.000 0.293 300 S C -1.036 173.550 174.600 -0.024 0.000 1.092 300 S CA -0.567 57.643 58.200 0.017 0.000 0.980 300 S CB 2.000 65.207 63.200 0.012 0.000 1.048 300 S HN 0.471 nan 8.310 nan 0.000 0.483 301 L N 2.329 123.522 121.223 -0.051 0.000 2.466 301 L HA 0.612 4.952 4.340 0.000 0.000 0.258 301 L C -1.623 175.176 176.870 -0.119 0.000 0.973 301 L CA -0.839 53.918 54.840 -0.138 0.000 0.826 301 L CB 1.847 43.735 42.059 -0.285 0.000 1.372 301 L HN 0.449 nan 8.230 nan 0.000 0.409 302 L N 4.667 125.810 121.223 -0.133 0.000 2.345 302 L HA 0.699 5.039 4.340 0.000 0.000 0.274 302 L C -0.644 176.156 176.870 -0.118 0.000 0.999 302 L CA -0.165 54.624 54.840 -0.085 0.000 0.849 302 L CB 1.030 43.060 42.059 -0.049 0.000 1.220 302 L HN 0.504 nan 8.230 nan 0.000 0.422 303 I N 0.945 121.448 120.570 -0.112 0.000 3.002 303 I HA 0.534 4.704 4.170 0.000 0.000 0.310 303 I C -1.512 174.628 176.117 0.038 0.000 1.087 303 I CA -1.111 60.130 61.300 -0.097 0.000 1.017 303 I CB 2.010 39.853 38.000 -0.262 0.000 1.226 303 I HN 0.568 nan 8.210 nan 0.000 0.443 304 Y N 3.383 123.679 120.300 -0.006 0.000 2.320 304 Y HA 0.578 5.128 4.550 -0.000 0.000 0.334 304 Y C -0.835 175.060 175.900 -0.008 0.000 1.055 304 Y CA -0.480 57.636 58.100 0.026 0.000 1.143 304 Y CB 1.235 39.718 38.460 0.038 0.000 1.193 304 Y HN 0.722 nan 8.280 nan 0.000 0.477 305 C N 6.489 125.338 119.300 -0.752 0.000 2.319 305 C HA 0.343 4.803 4.460 0.000 0.000 0.323 305 C C -0.338 174.294 174.990 -0.597 0.000 1.277 305 C CA -1.064 57.513 59.018 -0.734 0.000 1.517 305 C CB -0.078 26.960 27.740 -1.169 0.000 2.206 305 C HN 0.865 nan 8.230 nan 0.000 0.486 306 N N 1.902 120.557 118.700 -0.076 0.000 2.426 306 N HA 0.475 5.215 4.740 0.000 0.000 0.275 306 N C -0.863 174.744 175.510 0.161 0.000 1.019 306 N CA -0.130 52.972 53.050 0.086 0.000 0.941 306 N CB 0.974 39.610 38.487 0.248 0.000 1.123 306 N HN 0.429 nan 8.380 nan 0.000 0.486 307 V N 5.873 125.843 119.914 0.094 0.000 2.348 307 V HA 0.186 4.306 4.120 0.000 0.000 0.270 307 V C 1.315 177.454 176.094 0.076 0.000 1.037 307 V CA -0.407 61.954 62.300 0.103 0.000 0.872 307 V CB 0.881 32.745 31.823 0.068 0.000 1.002 307 V HN 0.721 nan 8.190 nan 0.000 0.464 308 L N 3.746 125.004 121.223 0.059 0.000 2.341 308 L HA 0.286 4.626 4.340 0.000 0.000 0.214 308 L C 1.727 178.612 176.870 0.026 0.000 1.115 308 L CA 1.029 55.891 54.840 0.036 0.000 0.820 308 L CB -0.218 41.849 42.059 0.013 0.000 0.944 308 L HN 0.974 nan 8.230 nan 0.000 0.452 309 G N 0.408 109.223 108.800 0.025 0.000 2.164 309 G HA2 -0.192 3.768 3.960 0.000 0.000 0.212 309 G HA3 -0.192 3.768 3.960 0.000 0.000 0.212 309 G C -0.141 174.764 174.900 0.009 0.000 1.031 309 G CA -0.162 44.950 45.100 0.020 0.000 0.730 309 G HN 0.074 nan 8.290 nan 0.000 0.501 310 V N 2.096 122.010 119.914 -0.001 0.000 2.315 310 V HA 0.278 4.398 4.120 0.000 0.000 0.265 310 V C 1.868 177.951 176.094 -0.018 0.000 1.019 310 V CA -0.013 62.279 62.300 -0.012 0.000 0.824 310 V CB 0.927 32.736 31.823 -0.023 0.000 1.072 310 V HN 1.133 nan 8.190 nan 0.000 0.448 311 V N 1.823 121.734 119.914 -0.006 0.000 2.311 311 V HA -0.289 3.831 4.120 0.000 0.000 0.259 311 V C 1.883 177.966 176.094 -0.018 0.000 1.086 311 V CA 2.794 65.091 62.300 -0.004 0.000 1.078 311 V CB -0.888 30.938 31.823 0.004 0.000 0.668 311 V HN 0.688 nan 8.190 nan 0.000 0.452 312 S N -0.022 115.662 115.700 -0.026 0.000 2.607 312 S HA 0.324 4.794 4.470 0.000 0.000 0.224 312 S C 1.473 176.030 174.600 -0.072 0.000 0.969 312 S CA 1.351 59.528 58.200 -0.038 0.000 0.927 312 S CB -0.185 62.997 63.200 -0.030 0.000 0.772 312 S HN 0.672 nan 8.310 nan 0.000 0.533 313 L N -0.049 121.121 121.223 -0.090 0.000 2.653 313 L HA 0.229 4.569 4.340 0.000 0.000 0.230 313 L C -0.059 176.665 176.870 -0.243 0.000 1.055 313 L CA 0.212 54.958 54.840 -0.157 0.000 0.880 313 L CB 0.033 42.014 42.059 -0.129 0.000 1.195 313 L HN 0.006 nan 8.230 nan 0.000 0.492 314 D N 1.892 122.212 120.400 -0.132 0.000 2.801 314 D HA 0.189 4.829 4.640 0.000 0.000 0.232 314 D C -0.481 175.835 176.300 0.027 0.000 1.128 314 D CA 0.562 54.529 54.000 -0.055 0.000 1.003 314 D CB 0.984 41.813 40.800 0.048 0.000 1.110 314 D HN -0.141 nan 8.370 nan 0.000 0.477 315 V N 0.934 120.808 119.914 -0.066 0.000 2.808 315 V HA 0.332 4.452 4.120 0.000 0.000 0.308 315 V C -1.117 175.023 176.094 0.077 0.000 1.099 315 V CA -0.894 61.431 62.300 0.042 0.000 0.920 315 V CB 2.205 34.027 31.823 -0.002 0.000 1.014 315 V HN 0.133 nan 8.190 nan 0.000 0.425 316 L N 6.666 127.978 121.223 0.148 0.000 2.313 316 L HA 0.502 4.842 4.340 0.000 0.000 0.282 316 L C 0.220 177.008 176.870 -0.137 0.000 1.092 316 L CA -0.077 54.777 54.840 0.023 0.000 0.831 316 L CB 0.816 42.896 42.059 0.034 0.000 1.159 316 L HN 0.587 nan 8.230 nan 0.000 0.442 317 K N 3.714 123.909 120.400 -0.342 0.000 2.164 317 K HA 0.663 4.983 4.320 0.000 0.000 0.258 317 K C -1.296 174.957 176.600 -0.578 0.000 0.951 317 K CA -0.542 55.589 56.287 -0.260 0.000 0.844 317 K CB 1.837 34.241 32.500 -0.161 0.000 1.099 317 K HN 0.166 nan 8.250 nan 0.000 0.435 318 F N -0.029 119.878 119.950 -0.071 0.000 2.576 318 F HA 0.514 5.041 4.527 -0.000 0.000 0.313 318 F C 0.164 175.711 175.800 -0.422 0.000 1.078 318 F CA -0.745 57.187 58.000 -0.113 0.000 0.921 318 F CB 2.419 41.429 39.000 0.017 0.000 1.232 318 F HN 0.409 nan 8.300 nan 0.000 0.459 319 S N 2.363 117.871 115.700 -0.321 0.000 2.565 319 S HA 0.870 5.340 4.470 0.000 0.000 0.274 319 S C -1.987 172.411 174.600 -0.337 0.000 1.144 319 S CA -0.601 57.108 58.200 -0.819 0.000 0.849 319 S CB 1.172 64.041 63.200 -0.552 0.000 1.103 319 S HN 0.872 nan 8.310 nan 0.000 0.455 320 L N 0.999 122.069 121.223 -0.254 0.000 2.838 320 L HA 1.050 5.390 4.340 0.000 0.000 0.266 320 L C -0.551 176.375 176.870 0.093 0.000 1.040 320 L CA -0.672 54.198 54.840 0.050 0.000 0.906 320 L CB 0.954 43.142 42.059 0.214 0.000 1.501 320 L HN 1.386 nan 8.230 nan 0.000 0.407 321 C N -0.973 118.386 119.300 0.098 0.000 3.209 321 C HA 0.761 5.221 4.460 0.000 0.000 0.353 321 C C -1.513 173.442 174.990 -0.059 0.000 1.436 321 C CA -0.531 58.510 59.018 0.039 0.000 1.186 321 C CB 0.887 28.627 27.740 -0.001 0.000 1.550 321 C HN 1.273 nan 8.230 nan 0.000 0.435 322 N N 0.157 118.745 118.700 -0.185 0.000 2.321 322 N HA 0.530 5.270 4.740 0.000 0.000 0.299 322 N C 0.480 175.878 175.510 -0.188 0.000 1.048 322 N CA 0.063 52.883 53.050 -0.383 0.000 0.836 322 N CB 1.546 39.706 38.487 -0.545 0.000 1.269 322 N HN 0.813 nan 8.380 nan 0.000 0.486 323 D N 1.252 121.561 120.400 -0.152 0.000 2.363 323 D HA 0.069 4.709 4.640 0.000 0.000 0.220 323 D C 1.030 177.286 176.300 -0.072 0.000 0.994 323 D CA 0.453 54.403 54.000 -0.084 0.000 0.890 323 D CB -0.090 40.677 40.800 -0.056 0.000 0.906 323 D HN 0.603 nan 8.370 nan 0.000 0.530 324 G N -1.325 107.419 108.800 -0.093 0.000 3.342 324 G HA2 0.539 4.499 3.960 0.000 0.000 0.252 324 G HA3 0.539 4.499 3.960 0.000 0.000 0.252 324 G C 0.104 174.971 174.900 -0.056 0.000 1.011 324 G CA 0.169 45.232 45.100 -0.062 0.000 0.869 324 G HN 0.549 nan 8.290 nan 0.000 0.514 325 A N -0.572 122.204 122.820 -0.074 0.000 2.612 325 A HA 0.849 5.169 4.320 0.000 0.000 0.293 325 A C -0.451 177.109 177.584 -0.040 0.000 1.075 325 A CA -0.005 52.004 52.037 -0.046 0.000 0.680 325 A CB 0.776 19.752 19.000 -0.040 0.000 1.279 325 A HN 1.145 nan 8.150 nan 0.000 0.411 326 A N 0.433 123.251 122.820 -0.004 0.000 2.322 326 A HA 0.701 5.021 4.320 0.000 0.000 0.269 326 A C -0.472 177.142 177.584 0.049 0.000 1.094 326 A CA -0.191 51.858 52.037 0.020 0.000 0.807 326 A CB 0.054 19.074 19.000 0.033 0.000 1.047 326 A HN 0.923 nan 8.150 nan 0.000 0.487 327 L N 1.831 123.104 121.223 0.084 0.000 2.325 327 L HA 0.450 4.790 4.340 0.000 0.000 0.281 327 L C 0.547 177.584 176.870 0.278 0.000 1.004 327 L CA -0.130 54.813 54.840 0.171 0.000 0.823 327 L CB 1.960 44.111 42.059 0.154 0.000 1.236 327 L HN 0.850 nan 8.230 nan 0.000 0.415 328 S N 0.011 115.859 115.700 0.247 0.000 3.009 328 S HA 0.193 4.663 4.470 0.000 0.000 0.254 328 S C 0.185 174.806 174.600 0.035 0.000 1.004 328 S CA -0.505 57.799 58.200 0.174 0.000 1.119 328 S CB -0.085 63.165 63.200 0.083 0.000 1.075 328 S HN 0.658 nan 8.310 nan 0.000 0.618 329 N N 1.291 120.045 118.700 0.090 0.000 2.628 329 N HA 0.332 5.072 4.740 0.000 0.000 0.299 329 N C -1.168 174.352 175.510 0.018 0.000 1.834 329 N CA -0.537 52.501 53.050 -0.021 0.000 0.871 329 N CB 0.663 39.169 38.487 0.031 0.000 1.377 329 N HN 0.605 nan 8.380 nan 0.000 0.493 330 Y N -1.049 119.250 120.300 -0.003 0.000 2.487 330 Y HA 0.753 5.303 4.550 -0.000 0.000 0.337 330 Y C -0.662 175.223 175.900 -0.025 0.000 1.076 330 Y CA -1.262 56.842 58.100 0.005 0.000 1.115 330 Y CB 1.099 39.581 38.460 0.037 0.000 1.235 330 Y HN -0.157 nan 8.280 nan 0.000 0.468 331 I N 4.709 125.367 120.570 0.147 0.000 2.439 331 I HA 0.400 4.570 4.170 0.000 0.000 0.285 331 I C -0.765 175.450 176.117 0.164 0.000 1.021 331 I CA -1.058 60.291 61.300 0.081 0.000 1.091 331 I CB 1.196 39.208 38.000 0.020 0.000 1.242 331 I HN 0.730 nan 8.210 nan 0.000 0.439 332 I N 6.363 127.059 120.570 0.210 0.000 2.474 332 I HA 0.389 4.559 4.170 0.000 0.000 0.294 332 I C -0.168 176.019 176.117 0.116 0.000 1.005 332 I CA -0.594 60.818 61.300 0.186 0.000 1.113 332 I CB 2.019 40.172 38.000 0.256 0.000 1.289 332 I HN 0.438 nan 8.210 nan 0.000 0.436 333 N N 7.153 125.889 118.700 0.061 0.000 2.314 333 N HA 0.611 5.351 4.740 0.000 0.000 0.294 333 N C -1.172 174.318 175.510 -0.033 0.000 1.029 333 N CA -0.413 52.645 53.050 0.013 0.000 0.845 333 N CB 2.914 41.407 38.487 0.011 0.000 1.321 333 N HN 0.402 nan 8.380 nan 0.000 0.481 334 I N 1.416 121.921 120.570 -0.107 0.000 2.478 334 I HA 0.266 4.436 4.170 0.000 0.000 0.287 334 I C -0.534 175.487 176.117 -0.161 0.000 1.042 334 I CA -0.335 60.833 61.300 -0.220 0.000 1.067 334 I CB 2.119 39.786 38.000 -0.556 0.000 1.233 334 I HN 0.210 nan 8.210 nan 0.000 0.431 335 T N 4.829 119.336 114.554 -0.077 0.000 2.886 335 T HA 0.788 5.138 4.350 0.000 0.000 0.292 335 T C -0.689 174.032 174.700 0.034 0.000 1.012 335 T CA -0.658 61.427 62.100 -0.024 0.000 0.982 335 T CB 1.987 70.853 68.868 -0.004 0.000 1.018 335 T HN 0.639 nan 8.240 nan 0.000 0.451 336 A N 1.888 124.742 122.820 0.057 0.000 2.393 336 A HA 0.956 5.276 4.320 0.000 0.000 0.306 336 A C -0.922 176.728 177.584 0.110 0.000 1.050 336 A CA -0.868 51.245 52.037 0.126 0.000 0.724 336 A CB 1.416 20.529 19.000 0.188 0.000 1.248 336 A HN 1.175 nan 8.150 nan 0.000 0.424 337 A N 1.758 124.638 122.820 0.100 0.000 2.455 337 A HA 0.689 5.009 4.320 0.000 0.000 0.300 337 A C -0.579 176.934 177.584 -0.117 0.000 1.040 337 A CA -0.608 51.438 52.037 0.015 0.000 0.697 337 A CB 1.134 20.124 19.000 -0.016 0.000 1.265 337 A HN 0.818 nan 8.150 nan 0.000 0.407 338 K N 2.868 123.098 120.400 -0.283 0.000 2.284 338 K HA 0.384 4.704 4.320 0.000 0.000 0.287 338 K C 0.498 176.877 176.600 -0.369 0.000 1.081 338 K CA -0.281 55.583 56.287 -0.705 0.000 0.910 338 K CB 0.103 32.197 32.500 -0.676 0.000 1.088 338 K HN 0.716 nan 8.250 nan 0.000 0.478 339 I N 0.487 120.865 120.570 -0.320 0.000 3.883 339 I HA 0.295 4.465 4.170 0.000 0.000 0.326 339 I C -0.099 175.933 176.117 -0.143 0.000 1.283 339 I CA -0.363 60.833 61.300 -0.174 0.000 1.161 339 I CB 0.130 38.062 38.000 -0.114 0.000 1.012 339 I HN 0.471 nan 8.210 nan 0.000 0.421 340 N N 0.000 118.590 118.700 -0.184 0.000 1.763 340 N HA 0.000 4.740 4.740 0.000 0.000 0.220 340 N CA 0.000 52.986 53.050 -0.107 0.000 0.885 340 N CB 0.000 38.459 38.487 -0.047 0.000 1.341 340 N HN 0.000 nan 8.380 nan 0.000 0.667