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 1gn1_1_D DATA FIRST_RESID 214 DATA SEQUENCE VLRGVMINKD VTHPRMRRYI KNPRIVLLDS SLEYXXXXXX XXXXXXXXXX DATA SEQUENCE XXXILQMEEE YIHQLCEDII QLKPDVVITE KGISDLAQHY LMRANVTAIR DATA SEQUENCE RVRKTDNNRI ARACGARIVS RPEELREDDV GTGAGLLEIK KIGDEYFTFI DATA SEQUENCE TDcKDPKAcT ILLRG 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 214 V HA 0.000 nan 4.120 nan 0.000 0.244 214 V C 0.000 176.093 176.094 -0.002 0.000 1.182 214 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 214 V CB 0.000 31.823 31.823 0.000 0.000 1.184 215 L N 2.421 123.644 121.223 0.000 0.000 2.329 215 L HA 1.177 5.517 4.340 0.000 0.000 0.279 215 L C 0.088 176.975 176.870 0.029 0.000 1.014 215 L CA -0.373 54.471 54.840 0.007 0.000 0.814 215 L CB 0.904 42.956 42.059 -0.011 0.000 1.257 215 L HN 2.307 nan 8.230 nan 0.000 0.424 216 R N 1.222 121.742 120.500 0.033 0.000 2.892 216 R HA 1.029 5.369 4.340 0.000 0.000 0.265 216 R C 0.691 177.023 176.300 0.055 0.000 1.025 216 R CA 0.408 56.532 56.100 0.040 0.000 0.982 216 R CB 1.396 31.712 30.300 0.026 0.000 1.185 216 R HN 2.942 nan 8.270 nan 0.000 0.484 217 G N -1.082 107.751 108.800 0.055 0.000 2.366 217 G HA2 0.397 4.357 3.960 0.000 0.000 0.190 217 G HA3 0.397 4.357 3.960 0.000 0.000 0.190 217 G C -1.590 173.342 174.900 0.053 0.000 1.299 217 G CA 0.222 45.358 45.100 0.060 0.000 1.056 217 G HN 1.406 nan 8.290 nan 0.000 0.468 218 V N 0.957 120.903 119.914 0.053 0.000 2.789 218 V HA 0.794 4.914 4.120 0.000 0.000 0.311 218 V C -0.237 175.838 176.094 -0.031 0.000 1.073 218 V CA -0.414 61.894 62.300 0.015 0.000 0.921 218 V CB 1.871 33.696 31.823 0.004 0.000 1.009 218 V HN 0.948 nan 8.190 nan 0.000 0.426 219 M N 6.844 126.388 119.600 -0.094 0.000 2.142 219 M HA 0.697 5.177 4.480 0.000 0.000 0.299 219 M C -1.516 174.704 176.300 -0.135 0.000 0.960 219 M CA -0.547 54.587 55.300 -0.277 0.000 0.920 219 M CB 1.344 33.706 32.600 -0.396 0.000 1.541 219 M HN 0.798 nan 8.290 nan 0.000 0.429 220 I N 1.337 121.841 120.570 -0.110 0.000 2.569 220 I HA 0.530 4.700 4.170 0.000 0.000 0.296 220 I C -0.687 175.420 176.117 -0.016 0.000 1.028 220 I CA -0.831 60.452 61.300 -0.027 0.000 1.082 220 I CB 2.046 40.022 38.000 -0.040 0.000 1.264 220 I HN 0.736 nan 8.210 nan 0.000 0.429 221 N N 4.922 123.587 118.700 -0.059 0.000 2.971 221 N HA 0.169 4.909 4.740 0.000 0.000 0.294 221 N C -1.063 174.300 175.510 -0.246 0.000 1.210 221 N CA 0.179 53.029 53.050 -0.333 0.000 1.157 221 N CB 0.140 38.466 38.487 -0.268 0.000 1.450 221 N HN 0.434 nan 8.380 nan 0.000 0.527 222 K N 0.836 121.123 120.400 -0.187 0.000 2.533 222 K HA 0.350 4.670 4.320 0.000 0.000 0.272 222 K C -1.412 175.149 176.600 -0.066 0.000 0.985 222 K CA -0.720 55.503 56.287 -0.106 0.000 0.876 222 K CB 1.773 34.232 32.500 -0.067 0.000 1.452 222 K HN 0.315 nan 8.250 nan 0.000 0.439 223 D N -0.281 120.079 120.400 -0.068 0.000 2.559 223 D HA 0.384 5.024 4.640 0.000 0.000 0.250 223 D C -0.642 175.591 176.300 -0.112 0.000 1.135 223 D CA -0.598 53.332 54.000 -0.117 0.000 0.955 223 D CB 1.664 42.325 40.800 -0.232 0.000 1.442 223 D HN 0.247 nan 8.370 nan 0.000 0.471 224 V N -0.026 119.809 119.914 -0.132 0.000 3.178 224 V HA 0.213 4.333 4.120 0.000 0.000 0.306 224 V C 1.553 177.603 176.094 -0.075 0.000 1.107 224 V CA 0.701 62.955 62.300 -0.077 0.000 1.195 224 V CB 0.162 31.949 31.823 -0.060 0.000 0.993 224 V HN 0.798 nan 8.190 nan 0.000 0.493 225 T N -1.589 112.948 114.554 -0.028 0.000 2.904 225 T HA -0.053 4.297 4.350 0.000 0.000 0.267 225 T C 0.759 175.445 174.700 -0.023 0.000 1.059 225 T CA 1.330 63.417 62.100 -0.021 0.000 1.137 225 T CB -0.381 68.494 68.868 0.011 0.000 0.879 225 T HN 0.958 nan 8.240 nan 0.000 0.467 226 H N 1.017 120.056 119.070 -0.052 0.000 2.600 226 H HA 0.358 4.915 4.556 0.000 0.000 0.357 226 H C -2.461 172.830 175.328 -0.061 0.000 1.106 226 H CA -2.299 53.719 56.048 -0.049 0.000 1.193 226 H CB 2.527 32.267 29.762 -0.037 0.000 1.594 226 H HN -0.177 nan 8.280 nan 0.000 0.526 227 P HA -0.153 nan 4.420 nan 0.000 0.220 227 P C 1.566 178.967 177.300 0.169 0.000 1.144 227 P CA 2.120 65.219 63.100 -0.001 0.000 0.800 227 P CB 0.310 31.952 31.700 -0.097 0.000 0.772 228 R N -0.233 120.519 120.500 0.419 0.000 2.057 228 R HA 0.050 4.390 4.340 0.000 0.000 0.229 228 R C 1.412 177.755 176.300 0.072 0.000 1.136 228 R CA 0.998 57.182 56.100 0.139 0.000 0.952 228 R CB -1.944 28.334 30.300 -0.037 0.000 0.848 228 R HN 0.194 nan 8.270 nan 0.000 0.430 229 M N 1.376 121.018 119.600 0.070 0.000 2.165 229 M HA -0.068 4.412 4.480 0.000 0.000 0.338 229 M C 0.094 176.416 176.300 0.037 0.000 1.023 229 M CA 0.442 55.765 55.300 0.038 0.000 0.920 229 M CB 0.124 32.749 32.600 0.042 0.000 1.634 229 M HN 0.355 nan 8.290 nan 0.000 0.461 230 R N 1.861 122.384 120.500 0.038 0.000 2.484 230 R HA -0.000 4.340 4.340 0.000 0.000 0.293 230 R C 0.804 177.141 176.300 0.063 0.000 1.023 230 R CA 0.340 56.475 56.100 0.057 0.000 1.037 230 R CB 0.359 30.697 30.300 0.063 0.000 0.951 230 R HN 0.581 nan 8.270 nan 0.000 0.418 231 R N 1.735 122.291 120.500 0.093 0.000 2.312 231 R HA 0.039 4.379 4.340 0.000 0.000 0.205 231 R C -0.541 175.865 176.300 0.177 0.000 0.904 231 R CA 0.281 56.445 56.100 0.106 0.000 1.052 231 R CB 0.490 30.854 30.300 0.105 0.000 1.014 231 R HN 0.473 nan 8.270 nan 0.000 0.503 232 Y N 0.329 120.654 120.300 0.041 0.000 2.361 232 Y HA 0.457 5.007 4.550 0.000 0.000 0.328 232 Y C -1.414 174.506 175.900 0.033 0.000 1.044 232 Y CA -1.030 57.096 58.100 0.043 0.000 1.085 232 Y CB 1.139 39.622 38.460 0.038 0.000 1.194 232 Y HN -0.186 nan 8.280 nan 0.000 0.438 233 I N 6.228 126.683 120.570 -0.192 0.000 2.586 233 I HA 0.325 4.495 4.170 0.000 0.000 0.288 233 I C -1.034 174.984 176.117 -0.165 0.000 1.147 233 I CA -0.926 60.333 61.300 -0.069 0.000 1.047 233 I CB 2.265 40.249 38.000 -0.026 0.000 1.244 233 I HN 0.462 nan 8.210 nan 0.000 0.429 234 K N 4.392 124.765 120.400 -0.044 0.000 2.118 234 K HA 0.398 4.718 4.320 0.000 0.000 0.267 234 K C -0.175 176.416 176.600 -0.015 0.000 0.991 234 K CA -0.307 55.958 56.287 -0.036 0.000 0.916 234 K CB 0.612 33.147 32.500 0.058 0.000 1.041 234 K HN 0.597 nan 8.250 nan 0.000 0.455 235 N N 1.342 120.031 118.700 -0.019 0.000 2.642 235 N HA -0.154 4.586 4.740 0.000 0.000 0.269 235 N C -2.797 172.708 175.510 -0.009 0.000 1.073 235 N CA 0.292 53.337 53.050 -0.008 0.000 0.748 235 N CB -1.234 37.256 38.487 0.004 0.000 0.894 235 N HN 0.413 nan 8.380 nan 0.000 0.548 236 P HA 0.313 nan 4.420 nan 0.000 0.275 236 P C 0.057 177.353 177.300 -0.006 0.000 1.228 236 P CA -0.129 62.963 63.100 -0.014 0.000 0.786 236 P CB 0.660 32.346 31.700 -0.023 0.000 0.927 237 R N 3.141 123.639 120.500 -0.002 0.000 2.346 237 R HA 0.409 4.749 4.340 0.000 0.000 0.309 237 R C -0.076 176.223 176.300 -0.001 0.000 1.119 237 R CA -0.451 55.648 56.100 -0.001 0.000 1.112 237 R CB -0.914 29.387 30.300 0.001 0.000 1.132 237 R HN 0.521 nan 8.270 nan 0.000 0.538 238 I N 1.630 122.199 120.570 -0.001 0.000 2.396 238 I HA 0.430 4.600 4.170 0.000 0.000 0.292 238 I C -0.324 175.793 176.117 -0.000 0.000 0.999 238 I CA -1.149 60.150 61.300 -0.001 0.000 1.310 238 I CB 2.135 40.134 38.000 -0.001 0.000 1.404 238 I HN 0.226 nan 8.210 nan 0.000 0.496 239 V N 7.156 127.071 119.914 0.001 0.000 2.443 239 V HA 0.319 4.439 4.120 0.000 0.000 0.293 239 V C -0.386 175.709 176.094 0.001 0.000 1.021 239 V CA -0.615 61.685 62.300 0.000 0.000 0.848 239 V CB 1.687 33.510 31.823 -0.000 0.000 0.998 239 V HN 0.339 nan 8.190 nan 0.000 0.424 240 L N 6.346 127.569 121.223 0.001 0.000 2.307 240 L HA 0.639 4.979 4.340 0.000 0.000 0.282 240 L C -0.135 176.736 176.870 0.003 0.000 1.051 240 L CA 0.016 54.857 54.840 0.002 0.000 0.804 240 L CB 1.247 43.307 42.059 0.001 0.000 1.197 240 L HN 0.444 nan 8.230 nan 0.000 0.431 241 L N 1.893 123.119 121.223 0.004 0.000 2.350 241 L HA 0.486 4.826 4.340 0.000 0.000 0.260 241 L C -0.209 176.665 176.870 0.008 0.000 1.015 241 L CA -0.590 54.254 54.840 0.006 0.000 0.821 241 L CB 2.317 44.381 42.059 0.009 0.000 1.370 241 L HN 0.662 nan 8.230 nan 0.000 0.416 242 D N -2.029 118.377 120.400 0.009 0.000 2.520 242 D HA 0.057 4.697 4.640 0.000 0.000 0.223 242 D C 0.307 176.615 176.300 0.014 0.000 1.186 242 D CA -0.102 53.904 54.000 0.010 0.000 0.821 242 D CB 0.601 41.405 40.800 0.008 0.000 1.072 242 D HN 0.373 nan 8.370 nan 0.000 0.518 243 S N -1.088 114.623 115.700 0.019 0.000 2.722 243 S HA 0.633 5.103 4.470 0.000 0.000 0.292 243 S C 0.044 174.665 174.600 0.034 0.000 1.135 243 S CA -0.766 57.450 58.200 0.027 0.000 1.003 243 S CB 1.607 64.826 63.200 0.032 0.000 1.067 243 S HN 0.026 nan 8.310 nan 0.000 0.546 244 S N -0.271 115.458 115.700 0.048 0.000 2.585 244 S HA 0.488 4.958 4.470 0.000 0.000 0.277 244 S C -0.181 174.468 174.600 0.081 0.000 1.241 244 S CA -0.842 57.393 58.200 0.058 0.000 1.041 244 S CB -0.089 63.148 63.200 0.061 0.000 0.987 244 S HN 0.635 nan 8.310 nan 0.000 0.512 245 L N 3.975 125.245 121.223 0.079 0.000 3.084 245 L HA 0.404 4.744 4.340 0.000 0.000 0.238 245 L C 0.289 177.240 176.870 0.135 0.000 1.327 245 L CA -0.022 54.873 54.840 0.091 0.000 1.094 245 L CB -0.235 41.863 42.059 0.064 0.000 1.477 245 L HN 0.685 nan 8.230 nan 0.000 0.514 246 E N -1.372 118.938 120.200 0.183 0.000 2.447 246 E HA 0.373 4.723 4.350 0.000 0.000 0.251 246 E C -1.458 175.371 176.600 0.381 0.000 0.910 246 E CA -0.877 55.657 56.400 0.224 0.000 0.841 246 E CB 1.713 31.502 29.700 0.148 0.000 1.403 246 E HN -0.059 nan 8.360 nan 0.000 0.400 268 L N 3.496 124.720 121.223 0.002 0.000 2.536 268 L HA 0.326 4.666 4.340 0.000 0.000 0.242 268 L C 1.046 177.893 176.870 -0.039 0.000 1.280 268 L CA 0.525 55.360 54.840 -0.008 0.000 1.221 268 L CB -0.284 41.767 42.059 -0.015 0.000 1.449 268 L HN 0.537 nan 8.230 nan 0.000 0.405 269 Q N 2.135 121.928 119.800 -0.013 0.000 2.424 269 Q HA 0.022 4.362 4.340 0.000 0.000 0.204 269 Q C 1.976 177.974 176.000 -0.004 0.000 0.933 269 Q CA 1.142 56.939 55.803 -0.009 0.000 0.929 269 Q CB 0.263 29.008 28.738 0.010 0.000 1.037 269 Q HN 0.799 nan 8.270 nan 0.000 0.511 270 M N 0.322 119.924 119.600 0.004 0.000 2.476 270 M HA -0.024 4.456 4.480 0.000 0.000 0.262 270 M C 2.008 178.293 176.300 -0.025 0.000 1.079 270 M CA 2.083 57.417 55.300 0.057 0.000 1.104 270 M CB -1.584 31.100 32.600 0.140 0.000 1.409 270 M HN 0.407 nan 8.290 nan 0.000 0.467 271 E N 0.622 120.635 120.200 -0.310 0.000 2.033 271 E HA 0.080 4.430 4.350 0.000 0.000 0.189 271 E C 2.023 178.526 176.600 -0.160 0.000 0.979 271 E CA 2.094 58.093 56.400 -0.667 0.000 0.802 271 E CB -1.401 27.795 29.700 -0.841 0.000 0.763 271 E HN 0.947 nan 8.360 nan 0.000 0.449 272 E N 1.255 121.412 120.200 -0.071 0.000 2.130 272 E HA -0.301 4.049 4.350 0.000 0.000 0.196 272 E C 1.915 178.588 176.600 0.121 0.000 0.998 272 E CA 1.730 58.163 56.400 0.055 0.000 0.806 272 E CB -0.690 29.033 29.700 0.038 0.000 0.738 272 E HN 0.819 nan 8.360 nan 0.000 0.459 273 E N -1.565 118.698 120.200 0.105 0.000 2.033 273 E HA -0.022 4.328 4.350 0.000 0.000 0.189 273 E C 2.141 178.840 176.600 0.166 0.000 0.979 273 E CA 0.809 57.297 56.400 0.147 0.000 0.802 273 E CB -0.316 29.455 29.700 0.119 0.000 0.763 273 E HN 0.662 nan 8.360 nan 0.000 0.449 274 Y N 2.130 122.478 120.300 0.079 0.000 2.081 274 Y HA -0.276 4.274 4.550 0.000 0.000 0.280 274 Y C 2.063 178.039 175.900 0.128 0.000 1.163 274 Y CA 1.505 59.687 58.100 0.137 0.000 1.135 274 Y CB -0.192 38.450 38.460 0.303 0.000 0.970 274 Y HN -0.036 nan 8.280 nan 0.000 0.498 275 I N 0.125 120.783 120.570 0.146 0.000 2.264 275 I HA -0.338 3.832 4.170 0.000 0.000 0.248 275 I C 2.522 178.662 176.117 0.038 0.000 1.111 275 I CA 1.962 63.312 61.300 0.083 0.000 1.382 275 I CB -1.825 36.311 38.000 0.228 0.000 1.060 275 I HN 0.487 nan 8.210 nan 0.000 0.418 276 H N 0.382 119.382 119.070 -0.117 0.000 2.319 276 H HA -0.265 4.291 4.556 0.000 0.000 0.299 276 H C 2.371 177.536 175.328 -0.272 0.000 1.092 276 H CA 1.699 57.527 56.048 -0.367 0.000 1.302 276 H CB 0.392 29.958 29.762 -0.326 0.000 1.373 276 H HN 0.174 nan 8.280 nan 0.000 0.497 277 Q N 0.954 120.664 119.800 -0.149 0.000 2.061 277 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 277 Q C 2.517 178.388 176.000 -0.215 0.000 0.984 277 Q CA 1.535 57.206 55.803 -0.220 0.000 0.846 277 Q CB -0.459 28.176 28.738 -0.172 0.000 0.902 277 Q HN 0.560 nan 8.270 nan 0.000 0.421 278 L N -0.980 120.087 121.223 -0.261 0.000 2.012 278 L HA -0.273 4.067 4.340 0.000 0.000 0.210 278 L C 2.559 179.361 176.870 -0.114 0.000 1.073 278 L CA 1.334 56.047 54.840 -0.211 0.000 0.748 278 L CB -0.635 41.273 42.059 -0.251 0.000 0.891 278 L HN 0.356 nan 8.230 nan 0.000 0.431 279 C N -0.378 118.873 119.300 -0.082 0.000 2.446 279 C HA -0.109 4.351 4.460 0.000 0.000 0.277 279 C C 2.739 177.690 174.990 -0.065 0.000 1.275 279 C CA 0.391 59.388 59.018 -0.036 0.000 1.727 279 C CB -0.673 27.075 27.740 0.013 0.000 2.010 279 C HN 0.491 nan 8.230 nan 0.000 0.486 280 E N 1.063 121.189 120.200 -0.123 0.000 2.085 280 E HA -0.175 4.175 4.350 0.000 0.000 0.194 280 E C 1.649 178.187 176.600 -0.102 0.000 0.994 280 E CA 1.271 57.586 56.400 -0.142 0.000 0.801 280 E CB -0.622 28.922 29.700 -0.260 0.000 0.743 280 E HN 0.643 nan 8.360 nan 0.000 0.453 281 D N 0.488 120.828 120.400 -0.101 0.000 2.149 281 D HA -0.122 4.518 4.640 0.000 0.000 0.198 281 D C 2.157 178.427 176.300 -0.050 0.000 0.990 281 D CA 0.738 54.694 54.000 -0.074 0.000 0.839 281 D CB -0.149 40.606 40.800 -0.074 0.000 0.948 281 D HN 0.257 nan 8.370 nan 0.000 0.460 282 I N 0.567 121.110 120.570 -0.044 0.000 2.193 282 I HA -0.193 3.977 4.170 0.000 0.000 0.240 282 I C 2.434 178.539 176.117 -0.020 0.000 1.084 282 I CA 0.659 61.944 61.300 -0.025 0.000 1.365 282 I CB -0.209 37.783 38.000 -0.014 0.000 1.064 282 I HN -0.108 nan 8.210 nan 0.000 0.410 283 I N 0.425 120.982 120.570 -0.022 0.000 2.335 283 I HA -0.285 3.885 4.170 0.000 0.000 0.251 283 I C 2.490 178.594 176.117 -0.021 0.000 1.129 283 I CA 1.017 62.308 61.300 -0.016 0.000 1.402 283 I CB -0.437 37.553 38.000 -0.015 0.000 1.069 283 I HN 0.311 nan 8.210 nan 0.000 0.424 284 Q N 0.454 120.234 119.800 -0.033 0.000 2.522 284 Q HA -0.148 4.192 4.340 0.000 0.000 0.216 284 Q C 1.194 177.181 176.000 -0.022 0.000 0.986 284 Q CA 1.269 57.053 55.803 -0.032 0.000 0.901 284 Q CB 0.008 28.721 28.738 -0.041 0.000 0.954 284 Q HN 0.413 nan 8.270 nan 0.000 0.502 285 L N -0.393 120.820 121.223 -0.017 0.000 3.014 285 L HA 0.179 4.519 4.340 0.000 0.000 0.263 285 L C 0.402 177.267 176.870 -0.008 0.000 1.207 285 L CA 0.196 55.029 54.840 -0.012 0.000 1.017 285 L CB -0.313 41.739 42.059 -0.011 0.000 1.360 285 L HN -0.084 nan 8.230 nan 0.000 0.560 286 K N 1.031 121.427 120.400 -0.007 0.000 4.768 286 K HA -0.171 4.149 4.320 0.000 0.000 0.286 286 K C -2.554 174.046 176.600 0.000 0.000 0.770 286 K CA 1.077 57.363 56.287 -0.003 0.000 0.824 286 K CB -2.459 30.040 32.500 -0.002 0.000 1.900 286 K HN 0.379 nan 8.250 nan 0.000 0.407 287 P HA 0.537 nan 4.420 nan 0.000 0.287 287 P C -0.512 176.791 177.300 0.006 0.000 1.290 287 P CA -0.424 62.678 63.100 0.003 0.000 0.889 287 P CB 1.612 33.313 31.700 0.002 0.000 1.190 288 D N -0.464 119.939 120.400 0.006 0.000 2.338 288 D HA 0.089 4.729 4.640 0.000 0.000 0.224 288 D C 0.360 176.665 176.300 0.009 0.000 0.967 288 D CA 1.090 55.095 54.000 0.009 0.000 0.896 288 D CB 0.534 41.338 40.800 0.007 0.000 1.028 288 D HN 0.091 nan 8.370 nan 0.000 0.493 289 V N 1.183 121.100 119.914 0.006 0.000 2.735 289 V HA 0.419 4.539 4.120 0.000 0.000 0.310 289 V C -0.263 175.834 176.094 0.006 0.000 1.061 289 V CA -0.797 61.507 62.300 0.006 0.000 0.913 289 V CB 2.958 34.783 31.823 0.002 0.000 1.005 289 V HN -0.247 nan 8.190 nan 0.000 0.428 290 V N 5.365 125.284 119.914 0.008 0.000 2.482 290 V HA 0.537 4.657 4.120 0.000 0.000 0.295 290 V C -0.521 175.577 176.094 0.007 0.000 1.026 290 V CA -0.245 62.059 62.300 0.008 0.000 0.856 290 V CB 1.639 33.470 31.823 0.012 0.000 1.001 290 V HN 0.681 nan 8.190 nan 0.000 0.424 291 I N 3.678 124.250 120.570 0.005 0.000 2.474 291 I HA 0.662 4.832 4.170 0.000 0.000 0.294 291 I C -0.027 176.093 176.117 0.004 0.000 1.005 291 I CA -0.294 61.008 61.300 0.003 0.000 1.113 291 I CB 2.315 40.315 38.000 -0.001 0.000 1.289 291 I HN 0.592 nan 8.210 nan 0.000 0.436 292 T N 2.619 117.176 114.554 0.005 0.000 2.896 292 T HA 0.299 4.649 4.350 0.000 0.000 0.297 292 T C 0.474 175.177 174.700 0.005 0.000 1.108 292 T CA -0.409 61.696 62.100 0.007 0.000 1.004 292 T CB 1.800 70.676 68.868 0.013 0.000 1.159 292 T HN 0.708 nan 8.240 nan 0.000 0.499 293 E N 0.838 121.042 120.200 0.006 0.000 2.216 293 E HA 0.054 4.404 4.350 0.000 0.000 0.192 293 E C 0.935 177.539 176.600 0.006 0.000 0.988 293 E CA 0.532 56.935 56.400 0.004 0.000 0.834 293 E CB 0.279 29.982 29.700 0.004 0.000 0.772 293 E HN 0.340 nan 8.360 nan 0.000 0.479 294 K N 0.308 120.715 120.400 0.012 0.000 2.842 294 K HA 0.328 4.648 4.320 0.000 0.000 0.310 294 K C 0.678 177.289 176.600 0.017 0.000 0.992 294 K CA -0.242 56.054 56.287 0.016 0.000 1.207 294 K CB -0.316 32.198 32.500 0.023 0.000 1.478 294 K HN 0.015 nan 8.250 nan 0.000 0.601 295 G N 0.059 108.873 108.800 0.025 0.000 2.521 295 G HA2 0.645 4.605 3.960 0.000 0.000 0.323 295 G HA3 0.645 4.605 3.960 0.000 0.000 0.323 295 G C -0.721 174.201 174.900 0.037 0.000 1.211 295 G CA -0.705 44.411 45.100 0.026 0.000 0.979 295 G HN 0.317 nan 8.290 nan 0.000 0.490 296 I N 1.177 121.768 120.570 0.035 0.000 2.468 296 I HA 0.210 4.380 4.170 0.000 0.000 0.285 296 I C 0.546 176.690 176.117 0.045 0.000 1.039 296 I CA -0.694 60.633 61.300 0.044 0.000 1.074 296 I CB 2.081 40.103 38.000 0.036 0.000 1.228 296 I HN 0.600 nan 8.210 nan 0.000 0.436 297 S N 2.361 118.098 115.700 0.061 0.000 2.576 297 S HA 0.065 4.535 4.470 0.000 0.000 0.272 297 S C 0.599 175.216 174.600 0.029 0.000 1.352 297 S CA -0.199 58.033 58.200 0.053 0.000 1.021 297 S CB 1.172 64.419 63.200 0.079 0.000 0.887 297 S HN 0.606 nan 8.310 nan 0.000 0.542 298 D N 0.245 120.651 120.400 0.011 0.000 2.144 298 D HA -0.054 4.586 4.640 0.000 0.000 0.199 298 D C 1.693 177.961 176.300 -0.052 0.000 0.984 298 D CA 0.907 54.902 54.000 -0.009 0.000 0.834 298 D CB -0.279 40.513 40.800 -0.013 0.000 0.955 298 D HN 0.466 nan 8.370 nan 0.000 0.465 299 L N 0.547 121.728 121.223 -0.070 0.000 2.017 299 L HA -0.070 4.270 4.340 0.000 0.000 0.208 299 L C 2.045 178.817 176.870 -0.164 0.000 1.073 299 L CA 1.817 56.550 54.840 -0.178 0.000 0.745 299 L CB -0.856 41.128 42.059 -0.125 0.000 0.894 299 L HN 0.013 nan 8.230 nan 0.000 0.432 300 A N -1.063 121.767 122.820 0.017 0.000 1.908 300 A HA -0.259 4.061 4.320 0.000 0.000 0.218 300 A C 2.391 180.014 177.584 0.065 0.000 1.181 300 A CA 2.500 54.606 52.037 0.114 0.000 0.627 300 A CB -1.216 17.849 19.000 0.109 0.000 0.818 300 A HN 0.575 nan 8.150 nan 0.000 0.445 301 Q N -1.558 118.255 119.800 0.022 0.000 2.135 301 Q HA -0.273 4.067 4.340 0.000 0.000 0.204 301 Q C 2.166 178.160 176.000 -0.011 0.000 0.981 301 Q CA 3.361 59.178 55.803 0.023 0.000 0.856 301 Q CB -1.996 26.764 28.738 0.038 0.000 0.902 301 Q HN 1.191 nan 8.270 nan 0.000 0.425 302 H N -1.875 117.144 119.070 -0.085 0.000 2.299 302 H HA -0.065 4.491 4.556 0.000 0.000 0.302 302 H C 2.141 177.422 175.328 -0.078 0.000 1.078 302 H CA 1.672 57.630 56.048 -0.149 0.000 1.323 302 H CB -0.843 28.745 29.762 -0.290 0.000 1.381 302 H HN 0.688 nan 8.280 nan 0.000 0.498 303 Y N 0.795 121.073 120.300 -0.036 0.000 2.128 303 Y HA -0.152 4.398 4.550 0.000 0.000 0.284 303 Y C 2.769 178.660 175.900 -0.015 0.000 1.154 303 Y CA 1.596 59.678 58.100 -0.031 0.000 1.149 303 Y CB -0.765 37.683 38.460 -0.019 0.000 0.976 303 Y HN 0.344 nan 8.280 nan 0.000 0.505 304 L N -1.036 120.282 121.223 0.159 0.000 2.046 304 L HA -0.272 4.068 4.340 0.000 0.000 0.208 304 L C 2.597 179.496 176.870 0.049 0.000 1.077 304 L CA 1.518 56.410 54.840 0.087 0.000 0.747 304 L CB -0.573 41.525 42.059 0.065 0.000 0.896 304 L HN 0.267 nan 8.230 nan 0.000 0.432 305 M N -0.052 119.562 119.600 0.023 0.000 2.213 305 M HA -0.242 4.238 4.480 0.000 0.000 0.263 305 M C 2.477 178.768 176.300 -0.015 0.000 1.062 305 M CA 1.615 56.906 55.300 -0.016 0.000 1.105 305 M CB -0.110 32.445 32.600 -0.075 0.000 1.385 305 M HN 0.145 nan 8.290 nan 0.000 0.417 306 R N 0.121 120.625 120.500 0.008 0.000 2.148 306 R HA -0.030 4.310 4.340 0.000 0.000 0.227 306 R C 1.329 177.645 176.300 0.027 0.000 1.103 306 R CA 1.364 57.474 56.100 0.015 0.000 0.983 306 R CB -0.199 30.131 30.300 0.049 0.000 0.874 306 R HN 0.381 nan 8.270 nan 0.000 0.451 307 A N 0.859 123.703 122.820 0.039 0.000 2.370 307 A HA 0.086 4.406 4.320 0.000 0.000 0.238 307 A C 0.300 177.897 177.584 0.021 0.000 1.289 307 A CA 0.239 52.294 52.037 0.032 0.000 0.885 307 A CB -0.422 18.601 19.000 0.038 0.000 0.961 307 A HN 0.651 nan 8.150 nan 0.000 0.499 308 N N -1.244 117.465 118.700 0.015 0.000 2.740 308 N HA -0.153 4.587 4.740 0.000 0.000 0.248 308 N C -0.982 174.537 175.510 0.016 0.000 1.062 308 N CA 0.970 54.028 53.050 0.012 0.000 0.704 308 N CB -1.702 36.793 38.487 0.013 0.000 0.968 308 N HN 0.198 nan 8.380 nan 0.000 0.547 309 V N 0.962 120.886 119.914 0.018 0.000 2.384 309 V HA 0.399 4.519 4.120 0.000 0.000 0.287 309 V C 0.719 176.825 176.094 0.020 0.000 1.020 309 V CA -0.560 61.751 62.300 0.019 0.000 0.850 309 V CB 1.705 33.542 31.823 0.023 0.000 0.987 309 V HN 0.267 nan 8.190 nan 0.000 0.436 310 T N 4.729 119.294 114.554 0.018 0.000 2.869 310 T HA 0.600 4.950 4.350 0.000 0.000 0.295 310 T C 0.157 174.867 174.700 0.016 0.000 0.987 310 T CA -0.007 62.103 62.100 0.018 0.000 1.109 310 T CB 1.136 70.013 68.868 0.016 0.000 0.932 310 T HN 0.925 nan 8.240 nan 0.000 0.518 311 A N 3.892 126.722 122.820 0.017 0.000 2.355 311 A HA 0.806 5.126 4.320 0.000 0.000 0.317 311 A C -0.671 176.916 177.584 0.005 0.000 1.094 311 A CA -0.739 51.307 52.037 0.014 0.000 0.764 311 A CB 0.767 19.781 19.000 0.023 0.000 1.230 311 A HN 0.832 nan 8.150 nan 0.000 0.448 312 I N 2.349 122.919 120.570 0.000 0.000 2.465 312 I HA 0.527 4.697 4.170 0.000 0.000 0.291 312 I C 0.228 176.342 176.117 -0.005 0.000 1.014 312 I CA -0.653 60.641 61.300 -0.009 0.000 1.093 312 I CB 2.119 40.111 38.000 -0.013 0.000 1.267 312 I HN 0.955 nan 8.210 nan 0.000 0.431 313 R N 4.960 125.455 120.500 -0.009 0.000 2.902 313 R HA 0.660 5.000 4.340 0.000 0.000 0.258 313 R C -0.341 175.954 176.300 -0.009 0.000 1.071 313 R CA -0.698 55.401 56.100 -0.003 0.000 1.024 313 R CB 1.049 31.350 30.300 0.002 0.000 1.184 313 R HN 0.440 nan 8.270 nan 0.000 0.492 314 R N -0.488 120.010 120.500 -0.004 0.000 3.416 314 R HA -0.102 4.238 4.340 0.000 0.000 0.263 314 R C -0.870 175.423 176.300 -0.012 0.000 1.053 314 R CA 0.530 56.626 56.100 -0.006 0.000 0.705 314 R CB -2.612 27.682 30.300 -0.009 0.000 1.124 314 R HN 0.492 nan 8.270 nan 0.000 0.444 315 V N 2.070 121.978 119.914 -0.010 0.000 2.530 315 V HA 0.169 4.289 4.120 0.000 0.000 0.282 315 V C 1.507 177.596 176.094 -0.009 0.000 1.048 315 V CA -0.366 61.926 62.300 -0.013 0.000 0.997 315 V CB 1.225 33.041 31.823 -0.011 0.000 0.987 315 V HN 0.165 nan 8.190 nan 0.000 0.477 316 R N 3.577 124.071 120.500 -0.010 0.000 2.570 316 R HA 0.161 4.501 4.340 0.000 0.000 0.277 316 R C 1.591 177.889 176.300 -0.004 0.000 1.039 316 R CA 0.374 56.471 56.100 -0.006 0.000 1.065 316 R CB 0.138 30.435 30.300 -0.006 0.000 0.964 316 R HN 0.843 nan 8.270 nan 0.000 0.428 317 K N 2.169 122.568 120.400 -0.002 0.000 2.077 317 K HA -0.257 4.063 4.320 0.000 0.000 0.213 317 K C 2.083 178.682 176.600 -0.001 0.000 1.051 317 K CA 2.698 58.985 56.287 -0.000 0.000 0.929 317 K CB -1.644 30.856 32.500 0.001 0.000 0.715 317 K HN 0.910 nan 8.250 nan 0.000 0.451 318 T N -0.737 113.816 114.554 -0.000 0.000 2.652 318 T HA -0.218 4.132 4.350 0.000 0.000 0.267 318 T C 1.720 176.420 174.700 -0.001 0.000 1.039 318 T CA 1.502 63.602 62.100 0.000 0.000 1.153 318 T CB -0.488 68.380 68.868 0.001 0.000 0.863 318 T HN 0.522 nan 8.240 nan 0.000 0.428 319 D N 1.419 121.817 120.400 -0.003 0.000 2.123 319 D HA -0.096 4.544 4.640 0.000 0.000 0.196 319 D C 2.218 178.515 176.300 -0.004 0.000 0.992 319 D CA 1.136 55.133 54.000 -0.005 0.000 0.833 319 D CB -0.695 40.099 40.800 -0.009 0.000 0.954 319 D HN 0.359 nan 8.370 nan 0.000 0.455 320 N N 0.891 119.589 118.700 -0.004 0.000 2.205 320 N HA -0.121 4.619 4.740 0.000 0.000 0.186 320 N C 1.304 176.814 175.510 -0.001 0.000 1.015 320 N CA 1.035 54.084 53.050 -0.002 0.000 0.862 320 N CB -0.236 38.250 38.487 -0.001 0.000 0.986 320 N HN 0.283 nan 8.380 nan 0.000 0.429 321 N N -0.418 118.282 118.700 -0.000 0.000 2.135 321 N HA -0.024 4.716 4.740 0.000 0.000 0.186 321 N C 1.625 177.136 175.510 0.001 0.000 1.027 321 N CA 0.520 53.570 53.050 0.001 0.000 0.849 321 N CB 0.052 38.539 38.487 0.001 0.000 1.002 321 N HN 0.226 nan 8.380 nan 0.000 0.425 322 R N 0.925 121.426 120.500 0.001 0.000 2.103 322 R HA -0.118 4.222 4.340 0.000 0.000 0.242 322 R C 2.170 178.471 176.300 0.003 0.000 1.142 322 R CA 1.081 57.182 56.100 0.002 0.000 0.960 322 R CB -0.502 29.799 30.300 0.001 0.000 0.858 322 R HN 0.326 nan 8.270 nan 0.000 0.439 323 I N 0.603 121.173 120.570 0.001 0.000 2.226 323 I HA -0.251 3.919 4.170 0.000 0.000 0.245 323 I C 2.680 178.799 176.117 0.002 0.000 1.100 323 I CA 1.138 62.439 61.300 0.001 0.000 1.374 323 I CB -0.463 37.536 38.000 -0.001 0.000 1.057 323 I HN 0.183 nan 8.210 nan 0.000 0.413 324 A N 0.789 123.610 122.820 0.002 0.000 1.883 324 A HA -0.267 4.053 4.320 0.000 0.000 0.217 324 A C 2.447 180.032 177.584 0.003 0.000 1.186 324 A CA 1.909 53.947 52.037 0.002 0.000 0.624 324 A CB -0.662 18.338 19.000 0.002 0.000 0.822 324 A HN 0.334 nan 8.150 nan 0.000 0.444 325 R N -0.753 119.749 120.500 0.003 0.000 2.092 325 R HA -0.038 4.302 4.340 0.000 0.000 0.231 325 R C 2.286 178.589 176.300 0.005 0.000 1.119 325 R CA 1.221 57.323 56.100 0.004 0.000 0.970 325 R CB -0.308 29.995 30.300 0.004 0.000 0.864 325 R HN 0.484 nan 8.270 nan 0.000 0.440 326 A N 0.112 122.935 122.820 0.006 0.000 1.897 326 A HA -0.149 4.171 4.320 0.000 0.000 0.215 326 A C 2.274 179.862 177.584 0.007 0.000 1.181 326 A CA 1.324 53.366 52.037 0.008 0.000 0.620 326 A CB -0.526 18.481 19.000 0.011 0.000 0.821 326 A HN 0.707 nan 8.150 nan 0.000 0.443 327 C N -3.095 116.208 119.300 0.005 0.000 2.906 327 C HA 0.571 5.031 4.460 0.000 0.000 0.274 327 C C 1.699 176.691 174.990 0.002 0.000 1.257 327 C CA 0.159 59.179 59.018 0.003 0.000 1.695 327 C CB -0.535 27.206 27.740 0.002 0.000 1.958 327 C HN 1.679 nan 8.230 nan 0.000 0.619 328 G N 1.047 109.849 108.800 0.003 0.000 2.147 328 G HA2 0.146 4.106 3.960 0.000 0.000 0.244 328 G HA3 0.146 4.106 3.960 0.000 0.000 0.244 328 G C 0.240 175.141 174.900 0.001 0.000 1.005 328 G CA 0.427 45.528 45.100 0.002 0.000 0.713 328 G HN 1.448 nan 8.290 nan 0.000 0.515 329 A N -0.551 122.270 122.820 0.001 0.000 2.257 329 A HA 0.858 5.178 4.320 0.000 0.000 0.289 329 A C 0.706 178.291 177.584 0.001 0.000 1.095 329 A CA -0.300 51.737 52.037 0.000 0.000 0.836 329 A CB 0.756 19.757 19.000 0.000 0.000 1.111 329 A HN 0.582 nan 8.150 nan 0.000 0.497 330 R N 1.313 121.813 120.500 0.000 0.000 2.409 330 R HA 0.388 4.728 4.340 0.000 0.000 0.313 330 R C -1.124 175.177 176.300 0.001 0.000 0.953 330 R CA -0.495 55.606 56.100 0.000 0.000 0.849 330 R CB 0.492 30.792 30.300 -0.000 0.000 1.171 330 R HN 0.729 nan 8.270 nan 0.000 0.458 331 I N 4.724 125.295 120.570 0.001 0.000 2.741 331 I HA -0.016 4.154 4.170 0.000 0.000 0.288 331 I C 0.311 176.429 176.117 0.002 0.000 1.192 331 I CA 0.261 61.562 61.300 0.002 0.000 1.426 331 I CB 0.553 38.554 38.000 0.002 0.000 1.367 331 I HN 0.159 nan 8.210 nan 0.000 0.563 332 V N 5.576 125.492 119.914 0.002 0.000 3.113 332 V HA 0.323 4.443 4.120 0.000 0.000 0.316 332 V C 0.390 176.487 176.094 0.005 0.000 1.125 332 V CA -0.261 62.040 62.300 0.002 0.000 1.026 332 V CB 2.131 33.954 31.823 -0.000 0.000 1.080 332 V HN 0.867 nan 8.190 nan 0.000 0.444 333 S N 0.615 116.319 115.700 0.006 0.000 2.583 333 S HA 0.167 4.637 4.470 0.000 0.000 0.203 333 S C 0.560 175.167 174.600 0.012 0.000 0.952 333 S CA 0.026 58.233 58.200 0.010 0.000 0.887 333 S CB 0.129 63.336 63.200 0.012 0.000 0.857 333 S HN 0.775 nan 8.310 nan 0.000 0.611 334 R N 2.181 122.687 120.500 0.010 0.000 2.229 334 R HA 0.370 4.710 4.340 0.000 0.000 0.328 334 R C -3.019 173.278 176.300 -0.004 0.000 1.009 334 R CA -1.987 54.118 56.100 0.008 0.000 0.864 334 R CB -0.290 30.020 30.300 0.016 0.000 1.085 334 R HN 0.057 nan 8.270 nan 0.000 0.453 335 P HA -0.211 nan 4.420 nan 0.000 0.219 335 P C 0.301 177.586 177.300 -0.026 0.000 1.145 335 P CA 1.475 64.560 63.100 -0.024 0.000 0.813 335 P CB 0.324 31.999 31.700 -0.040 0.000 0.771 336 E N -0.139 120.047 120.200 -0.023 0.000 2.077 336 E HA -0.180 4.170 4.350 0.000 0.000 0.193 336 E C 1.553 178.144 176.600 -0.015 0.000 0.989 336 E CA 1.050 57.437 56.400 -0.021 0.000 0.800 336 E CB -0.896 28.795 29.700 -0.014 0.000 0.746 336 E HN 0.418 nan 8.360 nan 0.000 0.452 337 E N 0.529 120.723 120.200 -0.009 0.000 2.512 337 E HA -0.007 4.344 4.350 0.000 0.000 0.195 337 E C 0.156 176.752 176.600 -0.008 0.000 1.083 337 E CA 0.110 56.506 56.400 -0.007 0.000 0.873 337 E CB -0.216 29.483 29.700 -0.003 0.000 0.897 337 E HN 0.318 nan 8.360 nan 0.000 0.514 338 L N 2.064 123.280 121.223 -0.011 0.000 2.380 338 L HA 0.138 4.478 4.340 0.000 0.000 0.273 338 L C 0.484 177.348 176.870 -0.011 0.000 1.138 338 L CA 0.169 55.002 54.840 -0.011 0.000 0.832 338 L CB 0.477 42.528 42.059 -0.014 0.000 1.124 338 L HN -0.177 nan 8.230 nan 0.000 0.454 339 R N 1.756 122.251 120.500 -0.009 0.000 2.740 339 R HA 0.142 4.482 4.340 0.000 0.000 0.273 339 R C 0.305 176.601 176.300 -0.007 0.000 0.998 339 R CA -0.855 55.240 56.100 -0.008 0.000 0.900 339 R CB 1.449 31.745 30.300 -0.007 0.000 1.223 339 R HN 0.473 nan 8.270 nan 0.000 0.466 340 E N 1.778 121.973 120.200 -0.007 0.000 2.169 340 E HA -0.281 4.069 4.350 0.000 0.000 0.202 340 E C 1.486 178.083 176.600 -0.004 0.000 1.016 340 E CA 2.772 59.169 56.400 -0.005 0.000 0.817 340 E CB -0.121 29.576 29.700 -0.005 0.000 0.736 340 E HN 0.833 nan 8.360 nan 0.000 0.462 341 D N -0.132 120.266 120.400 -0.004 0.000 2.178 341 D HA -0.176 4.464 4.640 0.000 0.000 0.201 341 D C 1.531 177.829 176.300 -0.002 0.000 0.980 341 D CA 1.426 55.425 54.000 -0.002 0.000 0.842 341 D CB -0.654 40.145 40.800 -0.002 0.000 0.948 341 D HN 0.248 nan 8.370 nan 0.000 0.472 342 D N -0.364 120.034 120.400 -0.003 0.000 2.269 342 D HA 0.033 4.673 4.640 0.000 0.000 0.208 342 D C 0.912 177.210 176.300 -0.002 0.000 0.963 342 D CA 0.142 54.141 54.000 -0.002 0.000 0.864 342 D CB 0.034 40.832 40.800 -0.003 0.000 0.936 342 D HN 0.360 nan 8.370 nan 0.000 0.505 343 V N 0.813 120.726 119.914 -0.002 0.000 2.614 343 V HA 0.423 4.543 4.120 0.000 0.000 0.291 343 V C 1.036 177.129 176.094 -0.001 0.000 1.049 343 V CA -0.427 61.872 62.300 -0.002 0.000 1.038 343 V CB 1.402 33.224 31.823 -0.003 0.000 0.980 343 V HN 0.047 nan 8.190 nan 0.000 0.481 344 G N 1.882 110.681 108.800 -0.001 0.000 2.343 344 G HA2 0.532 4.492 3.960 0.000 0.000 0.319 344 G HA3 0.532 4.492 3.960 0.000 0.000 0.319 344 G C 0.382 175.282 174.900 -0.001 0.000 1.126 344 G CA 0.274 45.374 45.100 -0.000 0.000 0.889 344 G HN 0.875 nan 8.290 nan 0.000 0.457 345 T N -1.202 113.352 114.554 -0.000 0.000 3.209 345 T HA 0.199 4.549 4.350 0.000 0.000 0.295 345 T C 1.710 176.410 174.700 0.000 0.000 0.977 345 T CA 0.734 62.834 62.100 -0.000 0.000 0.922 345 T CB 0.724 69.592 68.868 0.000 0.000 1.152 345 T HN 0.575 nan 8.240 nan 0.000 0.527 346 G N 1.200 110.000 108.800 0.001 0.000 2.650 346 G HA2 0.445 4.405 3.960 0.000 0.000 0.214 346 G HA3 0.445 4.405 3.960 0.000 0.000 0.214 346 G C 0.619 175.520 174.900 0.002 0.000 1.136 346 G CA 0.193 45.294 45.100 0.002 0.000 0.789 346 G HN 0.841 nan 8.290 nan 0.000 0.536 347 A N -0.144 122.676 122.820 0.000 0.000 2.290 347 A HA 0.637 4.957 4.320 0.000 0.000 0.310 347 A C 1.202 178.781 177.584 -0.008 0.000 1.202 347 A CA 0.140 52.176 52.037 -0.002 0.000 0.837 347 A CB 1.413 20.412 19.000 -0.001 0.000 1.139 347 A HN 0.314 nan 8.150 nan 0.000 0.509 348 G N 1.033 109.827 108.800 -0.010 0.000 3.126 348 G HA2 0.424 4.384 3.960 0.000 0.000 0.224 348 G HA3 0.424 4.384 3.960 0.000 0.000 0.224 348 G C -0.045 174.831 174.900 -0.040 0.000 1.142 348 G CA 0.172 45.262 45.100 -0.016 0.000 0.759 348 G HN 0.674 nan 8.290 nan 0.000 0.550 349 L N 1.083 122.271 121.223 -0.058 0.000 2.676 349 L HA 0.398 4.738 4.340 0.000 0.000 0.262 349 L C -2.142 174.655 176.870 -0.121 0.000 0.932 349 L CA -0.586 54.177 54.840 -0.129 0.000 0.932 349 L CB 1.830 43.807 42.059 -0.137 0.000 1.355 349 L HN -0.092 nan 8.230 nan 0.000 0.421 350 L N 5.158 126.280 121.223 -0.168 0.000 2.295 350 L HA 0.533 4.873 4.340 0.000 0.000 0.281 350 L C -0.663 176.116 176.870 -0.151 0.000 1.018 350 L CA 0.049 54.832 54.840 -0.094 0.000 0.841 350 L CB 1.442 43.468 42.059 -0.055 0.000 1.218 350 L HN 0.901 nan 8.230 nan 0.000 0.424 351 E N 5.562 125.737 120.200 -0.042 0.000 2.191 351 E HA 0.403 4.753 4.350 0.000 0.000 0.263 351 E C -1.202 175.532 176.600 0.224 0.000 0.881 351 E CA -0.610 55.801 56.400 0.018 0.000 0.757 351 E CB 1.604 31.292 29.700 -0.020 0.000 1.147 351 E HN 0.663 nan 8.360 nan 0.000 0.414 352 I N 6.123 126.819 120.570 0.209 0.000 2.313 352 I HA 0.219 4.389 4.170 0.000 0.000 0.286 352 I C -0.098 176.215 176.117 0.327 0.000 1.091 352 I CA -0.514 60.938 61.300 0.254 0.000 1.216 352 I CB 0.418 38.493 38.000 0.125 0.000 1.434 352 I HN 0.347 nan 8.210 nan 0.000 0.487 353 K N 5.335 125.995 120.400 0.433 0.000 2.210 353 K HA 0.601 4.921 4.320 0.000 0.000 0.236 353 K C -0.539 176.349 176.600 0.480 0.000 1.016 353 K CA -1.145 55.379 56.287 0.396 0.000 0.913 353 K CB 1.598 34.263 32.500 0.274 0.000 1.141 353 K HN 0.199 nan 8.250 nan 0.000 0.462 354 K N 1.677 122.258 120.400 0.301 0.000 2.339 354 K HA 0.337 4.657 4.320 0.000 0.000 0.264 354 K C -1.315 175.328 176.600 0.071 0.000 0.986 354 K CA -0.425 55.872 56.287 0.016 0.000 0.866 354 K CB 0.707 32.893 32.500 -0.524 0.000 1.103 354 K HN 0.574 nan 8.250 nan 0.000 0.441 355 I N 4.682 125.366 120.570 0.191 0.000 2.378 355 I HA 0.327 4.497 4.170 0.000 0.000 0.291 355 I C 0.878 177.077 176.117 0.137 0.000 0.992 355 I CA -0.223 61.170 61.300 0.155 0.000 1.154 355 I CB 1.485 39.563 38.000 0.130 0.000 1.315 355 I HN 1.055 nan 8.210 nan 0.000 0.448 356 G N 5.894 114.726 108.800 0.054 0.000 2.574 356 G HA2 -0.277 3.683 3.960 0.000 0.000 0.286 356 G HA3 -0.277 3.683 3.960 0.000 0.000 0.286 356 G C 0.350 175.243 174.900 -0.010 0.000 1.212 356 G CA 0.422 45.544 45.100 0.036 0.000 0.979 356 G HN 0.656 nan 8.290 nan 0.000 0.557 357 D N 1.681 122.076 120.400 -0.008 0.000 2.350 357 D HA 0.152 4.792 4.640 0.000 0.000 0.213 357 D C 0.884 177.114 176.300 -0.117 0.000 1.031 357 D CA 0.712 54.676 54.000 -0.060 0.000 0.861 357 D CB 0.445 41.226 40.800 -0.031 0.000 0.926 357 D HN 0.487 nan 8.370 nan 0.000 0.520 358 E N 0.093 120.241 120.200 -0.086 0.000 2.249 358 E HA 0.315 4.665 4.350 0.000 0.000 0.263 358 E C -0.774 175.680 176.600 -0.242 0.000 0.950 358 E CA -0.696 55.594 56.400 -0.183 0.000 0.827 358 E CB 1.551 31.102 29.700 -0.248 0.000 1.220 358 E HN -0.017 nan 8.360 nan 0.000 0.411 359 Y N 0.032 120.210 120.300 -0.203 0.000 2.387 359 Y HA 0.393 4.943 4.550 0.000 0.000 0.330 359 Y C -0.317 175.377 175.900 -0.343 0.000 1.133 359 Y CA -0.327 57.718 58.100 -0.092 0.000 1.152 359 Y CB 0.959 39.386 38.460 -0.056 0.000 1.215 359 Y HN 0.305 nan 8.280 nan 0.000 0.466 360 F N 0.171 120.241 119.950 0.200 0.000 2.569 360 F HA 0.423 4.950 4.527 -0.000 0.000 0.312 360 F C -0.166 175.627 175.800 -0.010 0.000 1.109 360 F CA -0.958 57.041 58.000 -0.001 0.000 0.919 360 F CB 2.067 40.988 39.000 -0.132 0.000 1.211 360 F HN 0.219 nan 8.300 nan 0.000 0.446 361 T N 3.547 118.122 114.554 0.035 0.000 2.799 361 T HA 0.508 4.858 4.350 0.000 0.000 0.286 361 T C -0.987 173.638 174.700 -0.125 0.000 0.973 361 T CA -0.201 61.920 62.100 0.035 0.000 1.035 361 T CB 0.198 69.070 68.868 0.005 0.000 0.932 361 T HN 0.203 nan 8.240 nan 0.000 0.469 362 F N 2.900 122.896 119.950 0.076 0.000 2.427 362 F HA 0.536 5.063 4.527 -0.000 0.000 0.348 362 F C 0.151 175.952 175.800 0.001 0.000 1.125 362 F CA -0.961 57.065 58.000 0.042 0.000 0.989 362 F CB 1.045 40.065 39.000 0.033 0.000 1.165 362 F HN 0.347 nan 8.300 nan 0.000 0.442 363 I N 3.914 124.570 120.570 0.142 0.000 2.354 363 I HA 0.392 4.562 4.170 0.000 0.000 0.286 363 I C -0.089 176.077 176.117 0.081 0.000 1.007 363 I CA -0.187 61.157 61.300 0.074 0.000 1.167 363 I CB 1.235 39.255 38.000 0.033 0.000 1.320 363 I HN 0.670 nan 8.210 nan 0.000 0.458 364 T N 0.493 115.083 114.554 0.059 0.000 2.742 364 T HA 0.430 4.780 4.350 0.000 0.000 0.282 364 T C -0.316 174.394 174.700 0.016 0.000 1.025 364 T CA -0.681 61.448 62.100 0.047 0.000 1.020 364 T CB 1.957 70.857 68.868 0.054 0.000 1.317 364 T HN 0.582 nan 8.240 nan 0.000 0.538 365 D N -0.030 120.379 120.400 0.014 0.000 3.061 365 D HA -0.142 4.498 4.640 0.000 0.000 0.252 365 D C -0.707 175.597 176.300 0.007 0.000 1.080 365 D CA -0.036 53.968 54.000 0.006 0.000 0.871 365 D CB -1.409 39.390 40.800 -0.002 0.000 1.018 365 D HN 0.816 nan 8.370 nan 0.000 0.425 366 c N 1.685 120.292 118.600 0.011 0.000 2.435 366 c HA 0.633 5.203 4.570 0.000 0.000 0.375 366 c C 1.581 175.676 174.090 0.007 0.000 1.281 366 c CA 0.038 56.373 56.329 0.010 0.000 1.963 366 c CB 0.665 43.183 42.510 0.013 0.000 2.490 366 c HN 0.624 nan 8.230 nan 0.000 0.557 367 K N 1.042 121.445 120.400 0.006 0.000 3.165 367 K HA 0.272 4.592 4.320 0.000 0.000 0.270 367 K C 0.029 176.632 176.600 0.005 0.000 1.111 367 K CA 0.539 56.829 56.287 0.005 0.000 1.216 367 K CB -0.475 32.027 32.500 0.004 0.000 1.229 367 K HN 0.885 nan 8.250 nan 0.000 0.435 368 D N -1.413 118.990 120.400 0.006 0.000 2.732 368 D HA 0.116 4.756 4.640 0.000 0.000 0.203 368 D C -2.554 173.750 176.300 0.007 0.000 1.342 368 D CA -0.785 53.219 54.000 0.006 0.000 1.190 368 D CB 0.968 41.771 40.800 0.005 0.000 1.406 368 D HN -0.033 nan 8.370 nan 0.000 0.597 369 P HA -0.124 nan 4.420 nan 0.000 0.218 369 P C 1.250 178.555 177.300 0.008 0.000 1.146 369 P CA 1.976 65.081 63.100 0.008 0.000 0.820 369 P CB 0.244 31.949 31.700 0.007 0.000 0.778 370 K N -0.899 119.505 120.400 0.007 0.000 2.525 370 K HA 0.345 4.666 4.320 0.000 0.000 0.192 370 K C 1.770 178.374 176.600 0.007 0.000 1.029 370 K CA 1.224 57.514 56.287 0.006 0.000 1.029 370 K CB -1.084 31.419 32.500 0.005 0.000 0.814 370 K HN 0.251 nan 8.250 nan 0.000 0.503 371 A N -0.847 121.978 122.820 0.008 0.000 2.167 371 A HA 0.322 4.643 4.320 0.000 0.000 0.208 371 A C 0.773 178.362 177.584 0.010 0.000 1.198 371 A CA 0.419 52.460 52.037 0.008 0.000 0.863 371 A CB 0.060 19.064 19.000 0.007 0.000 0.904 371 A HN 0.464 nan 8.150 nan 0.000 0.484 372 c N 1.107 119.715 118.600 0.012 0.000 2.376 372 c HA 0.656 5.226 4.570 0.000 0.000 0.335 372 c C 0.897 174.997 174.090 0.017 0.000 1.229 372 c CA -0.315 56.023 56.329 0.016 0.000 1.867 372 c CB 0.916 43.439 42.510 0.021 0.000 2.319 372 c HN 0.598 nan 8.230 nan 0.000 0.515 373 T N 0.231 114.796 114.554 0.019 0.000 2.902 373 T HA 0.639 4.989 4.350 0.000 0.000 0.280 373 T C -0.167 174.548 174.700 0.024 0.000 0.992 373 T CA -0.507 61.604 62.100 0.018 0.000 1.015 373 T CB 0.474 69.351 68.868 0.015 0.000 1.044 373 T HN 0.485 nan 8.240 nan 0.000 0.520 374 I N 2.046 122.628 120.570 0.021 0.000 2.575 374 I HA 0.152 4.322 4.170 0.000 0.000 0.285 374 I C 0.886 177.021 176.117 0.031 0.000 1.085 374 I CA -0.443 60.871 61.300 0.023 0.000 1.403 374 I CB 0.544 38.554 38.000 0.016 0.000 1.409 374 I HN 0.613 nan 8.210 nan 0.000 0.557 375 L N 6.035 127.283 121.223 0.042 0.000 2.864 375 L HA 0.456 4.796 4.340 0.000 0.000 0.177 375 L C 0.477 177.372 176.870 0.041 0.000 1.341 375 L CA 0.271 55.147 54.840 0.061 0.000 0.892 375 L CB -0.451 41.680 42.059 0.120 0.000 1.290 375 L HN 0.550 nan 8.230 nan 0.000 0.545 376 L N -2.021 119.221 121.223 0.032 0.000 2.277 376 L HA 0.803 5.143 4.340 0.000 0.000 0.254 376 L C 1.106 177.974 176.870 -0.002 0.000 1.044 376 L CA -0.424 54.422 54.840 0.009 0.000 0.842 376 L CB 0.316 42.375 42.059 -0.001 0.000 1.422 376 L HN 0.436 nan 8.230 nan 0.000 0.422 377 R N -0.387 120.108 120.500 -0.009 0.000 3.484 377 R HA 0.034 4.374 4.340 0.000 0.000 0.260 377 R C 1.061 177.357 176.300 -0.005 0.000 1.053 377 R CA 2.093 58.186 56.100 -0.010 0.000 0.703 377 R CB -2.555 27.735 30.300 -0.017 0.000 1.089 377 R HN 2.874 nan 8.270 nan 0.000 0.459 378 G N 0.000 108.799 108.800 -0.001 0.000 5.446 378 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 378 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 378 G CA 0.000 45.101 45.100 0.001 0.000 0.502 378 G HN 0.000 nan 8.290 nan 0.000 0.925