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 1wny_1_A DATA FIRST_RESID 202 DATA SEQUENCE DPSVYVRFPL KEPKKLGLEK ASLLIWTTTP WTLPGNVAAA VHPEYTYAAF DATA SEQUENCE QVGDEALILE EGLGRKLLGE GTPVLKTFPG KALEGLPYTP PYPQALEKGY DATA SEQUENCE FVVLADYVSQ EDGTGIVHQA PAFGAEDLET ARVYGLPLLK TVDEEGKLLV DATA SEQUENCE EPFKGLYFRE ANRAILRDLR GRGLLFKEES 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 202 D HA 0.000 nan 4.640 nan 0.000 0.175 202 D C 0.000 176.300 176.300 0.001 0.000 2.045 202 D CA 0.000 53.997 54.000 -0.006 0.000 0.868 202 D CB 0.000 40.816 40.800 0.027 0.000 0.688 203 P HA 0.278 nan 4.420 nan 0.000 0.263 203 P C -0.690 176.581 177.300 -0.049 0.000 1.195 203 P CA -0.184 62.914 63.100 -0.003 0.000 0.762 203 P CB 0.744 32.446 31.700 0.003 0.000 0.799 204 S N 0.893 116.562 115.700 -0.053 0.000 2.617 204 S HA 0.546 5.016 4.470 0.000 0.000 0.269 204 S C 0.064 174.562 174.600 -0.170 0.000 1.292 204 S CA -0.638 57.432 58.200 -0.217 0.000 1.010 204 S CB 0.899 63.994 63.200 -0.176 0.000 0.944 204 S HN 0.439 nan 8.310 nan 0.000 0.536 205 V N 0.054 119.751 119.914 -0.362 0.000 3.007 205 V HA 0.636 4.756 4.120 0.000 0.000 0.311 205 V C -2.004 173.984 176.094 -0.177 0.000 1.120 205 V CA -1.029 61.188 62.300 -0.138 0.000 0.980 205 V CB 1.150 32.934 31.823 -0.065 0.000 1.033 205 V HN 0.766 nan 8.190 nan 0.000 0.429 206 Y N 1.689 122.119 120.300 0.217 0.000 2.335 206 Y HA 0.765 5.315 4.550 0.000 0.000 0.339 206 Y C 0.163 176.170 175.900 0.179 0.000 0.987 206 Y CA -0.557 57.702 58.100 0.266 0.000 1.140 206 Y CB 1.990 40.704 38.460 0.424 0.000 1.173 206 Y HN 0.590 nan 8.280 nan 0.000 0.486 207 V N 4.632 124.657 119.914 0.185 0.000 2.680 207 V HA 0.508 4.629 4.120 0.000 0.000 0.309 207 V C -0.284 175.859 176.094 0.083 0.000 1.052 207 V CA -1.426 60.948 62.300 0.123 0.000 0.908 207 V CB 1.966 33.821 31.823 0.053 0.000 1.001 207 V HN 0.666 nan 8.190 nan 0.000 0.431 208 R N 3.098 123.693 120.500 0.158 0.000 2.308 208 R HA 0.464 4.804 4.340 0.000 0.000 0.305 208 R C -1.379 175.124 176.300 0.338 0.000 1.053 208 R CA -0.289 55.906 56.100 0.158 0.000 0.957 208 R CB 0.702 31.091 30.300 0.147 0.000 1.022 208 R HN 0.446 nan 8.270 nan 0.000 0.461 209 F N 3.879 123.796 119.950 -0.055 0.000 2.359 209 F HA 0.345 4.873 4.527 0.000 0.000 0.370 209 F C -2.007 173.794 175.800 0.003 0.000 1.077 209 F CA -3.498 54.455 58.000 -0.078 0.000 1.136 209 F CB 1.132 39.933 39.000 -0.331 0.000 1.387 209 F HN 0.238 nan 8.300 nan 0.000 0.468 210 P HA 0.044 nan 4.420 nan 0.000 0.265 210 P C -0.007 177.385 177.300 0.153 0.000 1.193 210 P CA 0.112 63.290 63.100 0.129 0.000 0.765 210 P CB 0.684 32.429 31.700 0.075 0.000 0.823 211 L N 4.030 125.330 121.223 0.128 0.000 2.426 211 L HA 0.067 4.407 4.340 0.000 0.000 0.271 211 L C 1.746 178.665 176.870 0.083 0.000 1.169 211 L CA -0.147 54.768 54.840 0.125 0.000 0.836 211 L CB 0.467 42.579 42.059 0.088 0.000 1.112 211 L HN 0.415 nan 8.230 nan 0.000 0.465 212 K N 1.795 122.238 120.400 0.072 0.000 2.097 212 K HA -0.034 4.286 4.320 0.000 0.000 0.205 212 K C 0.089 176.706 176.600 0.027 0.000 1.050 212 K CA 1.302 57.609 56.287 0.033 0.000 0.938 212 K CB 0.151 32.661 32.500 0.016 0.000 0.718 212 K HN 0.595 nan 8.250 nan 0.000 0.442 213 E N 0.710 120.929 120.200 0.031 0.000 3.374 213 E HA 0.106 4.456 4.350 0.000 0.000 0.223 213 E C -2.067 174.549 176.600 0.027 0.000 1.210 213 E CA -1.251 55.163 56.400 0.023 0.000 0.987 213 E CB 1.216 30.923 29.700 0.013 0.000 1.322 213 E HN -0.019 nan 8.360 nan 0.000 0.404 214 P HA -0.197 nan 4.420 nan 0.000 0.219 214 P C 0.887 178.209 177.300 0.037 0.000 1.146 214 P CA 0.968 64.092 63.100 0.041 0.000 0.808 214 P CB 0.333 32.062 31.700 0.048 0.000 0.779 215 K N 0.465 120.883 120.400 0.030 0.000 2.209 215 K HA -0.091 4.229 4.320 0.000 0.000 0.204 215 K C 2.040 178.655 176.600 0.026 0.000 1.048 215 K CA 1.033 57.337 56.287 0.027 0.000 0.940 215 K CB -0.193 32.320 32.500 0.021 0.000 0.729 215 K HN 0.262 nan 8.250 nan 0.000 0.451 216 K N 0.400 120.812 120.400 0.020 0.000 2.362 216 K HA -0.077 4.243 4.320 0.000 0.000 0.200 216 K C 1.050 177.663 176.600 0.021 0.000 1.046 216 K CA 0.719 57.014 56.287 0.014 0.000 0.952 216 K CB 0.103 32.604 32.500 0.002 0.000 0.753 216 K HN 0.007 nan 8.250 nan 0.000 0.466 217 L N -0.577 120.666 121.223 0.033 0.000 2.728 217 L HA 0.222 4.562 4.340 0.000 0.000 0.238 217 L C 0.690 177.614 176.870 0.090 0.000 1.143 217 L CA 0.212 55.090 54.840 0.064 0.000 0.937 217 L CB 0.551 42.645 42.059 0.058 0.000 1.225 217 L HN 0.215 nan 8.230 nan 0.000 0.507 218 G N 0.597 109.433 108.800 0.061 0.000 2.295 218 G HA2 -0.259 3.701 3.960 0.000 0.000 0.287 218 G HA3 -0.259 3.701 3.960 0.000 0.000 0.287 218 G C -0.083 174.853 174.900 0.060 0.000 1.055 218 G CA 0.496 45.629 45.100 0.054 0.000 0.922 218 G HN 0.276 nan 8.290 nan 0.000 0.503 219 L N -1.594 119.667 121.223 0.063 0.000 2.309 219 L HA 0.824 5.164 4.340 0.000 0.000 0.261 219 L C 0.051 176.953 176.870 0.053 0.000 1.021 219 L CA -1.223 53.656 54.840 0.065 0.000 0.823 219 L CB 2.042 44.154 42.059 0.088 0.000 1.366 219 L HN 0.162 nan 8.230 nan 0.000 0.423 220 E N 0.150 120.381 120.200 0.052 0.000 2.256 220 E HA 0.361 4.711 4.350 0.000 0.000 0.267 220 E C -1.207 175.425 176.600 0.052 0.000 0.892 220 E CA -0.937 55.491 56.400 0.046 0.000 0.775 220 E CB 1.658 31.382 29.700 0.039 0.000 1.207 220 E HN 0.298 nan 8.360 nan 0.000 0.420 221 K N 0.367 120.797 120.400 0.049 0.000 3.490 221 K HA -0.226 4.095 4.320 0.000 0.000 0.273 221 K C -0.917 175.721 176.600 0.064 0.000 0.916 221 K CA 0.440 56.759 56.287 0.054 0.000 0.718 221 K CB -1.429 31.102 32.500 0.052 0.000 1.477 221 K HN 0.508 nan 8.250 nan 0.000 0.452 222 A N 1.088 123.949 122.820 0.068 0.000 2.305 222 A HA 0.655 4.975 4.320 0.000 0.000 0.322 222 A C -0.051 177.582 177.584 0.082 0.000 1.187 222 A CA -0.363 51.721 52.037 0.078 0.000 0.825 222 A CB 1.248 20.298 19.000 0.084 0.000 1.164 222 A HN 0.215 nan 8.150 nan 0.000 0.498 223 S N 0.858 116.607 115.700 0.081 0.000 2.548 223 S HA 0.587 5.058 4.470 0.000 0.000 0.286 223 S C -0.578 174.060 174.600 0.064 0.000 1.098 223 S CA -0.540 57.711 58.200 0.085 0.000 0.930 223 S CB 1.245 64.495 63.200 0.083 0.000 1.070 223 S HN 0.605 nan 8.310 nan 0.000 0.480 224 L N 2.189 123.446 121.223 0.056 0.000 2.371 224 L HA 0.435 4.775 4.340 0.000 0.000 0.272 224 L C -0.653 176.178 176.870 -0.066 0.000 1.124 224 L CA -0.650 54.187 54.840 -0.006 0.000 0.816 224 L CB 0.394 42.412 42.059 -0.068 0.000 1.129 224 L HN 0.408 nan 8.230 nan 0.000 0.448 225 L N 4.742 125.922 121.223 -0.071 0.000 2.296 225 L HA 0.543 4.883 4.340 0.000 0.000 0.286 225 L C -0.393 176.420 176.870 -0.096 0.000 1.023 225 L CA -0.243 54.543 54.840 -0.090 0.000 0.812 225 L CB 1.395 43.385 42.059 -0.115 0.000 1.223 225 L HN 0.450 nan 8.230 nan 0.000 0.421 226 I N 1.727 122.185 120.570 -0.187 0.000 2.693 226 I HA 0.687 4.857 4.170 0.000 0.000 0.303 226 I C -1.401 174.729 176.117 0.022 0.000 1.025 226 I CA -0.666 60.525 61.300 -0.183 0.000 1.086 226 I CB 1.663 39.324 38.000 -0.566 0.000 1.268 226 I HN 0.700 nan 8.210 nan 0.000 0.440 227 W N 4.675 125.882 121.300 -0.156 0.000 2.632 227 W HA 0.786 5.447 4.660 0.000 0.000 0.328 227 W C -1.098 175.303 176.519 -0.195 0.000 1.044 227 W CA -0.370 56.810 57.345 -0.275 0.000 1.225 227 W CB 1.890 31.136 29.460 -0.358 0.000 1.396 227 W HN 0.868 nan 8.180 nan 0.000 0.499 228 T N 2.576 116.588 114.554 -0.903 0.000 2.956 228 T HA 0.240 4.590 4.350 0.000 0.000 0.312 228 T C 0.605 174.642 174.700 -1.105 0.000 1.151 228 T CA 0.067 61.664 62.100 -0.839 0.000 1.024 228 T CB 1.239 69.884 68.868 -0.371 0.000 1.140 228 T HN 0.499 nan 8.240 nan 0.000 0.473 229 T N -0.266 113.724 114.554 -0.939 0.000 3.107 229 T HA 0.197 4.547 4.350 0.000 0.000 0.249 229 T C 0.761 175.247 174.700 -0.358 0.000 1.096 229 T CA 0.578 62.296 62.100 -0.637 0.000 1.012 229 T CB -0.392 68.217 68.868 -0.431 0.000 0.977 229 T HN 0.773 nan 8.240 nan 0.000 0.527 230 T N -0.759 113.557 114.554 -0.395 0.000 3.305 230 T HA 0.454 4.804 4.350 0.000 0.000 0.348 230 T C -2.491 171.914 174.700 -0.491 0.000 1.394 230 T CA -1.474 60.386 62.100 -0.401 0.000 1.549 230 T CB 1.427 69.912 68.868 -0.638 0.000 0.962 230 T HN -0.159 nan 8.240 nan 0.000 0.609 231 P HA -0.126 nan 4.420 nan 0.000 0.217 231 P C 1.796 179.001 177.300 -0.158 0.000 1.148 231 P CA 1.063 64.059 63.100 -0.174 0.000 0.828 231 P CB -0.213 31.447 31.700 -0.068 0.000 0.783 232 W N 0.362 121.549 121.300 -0.188 0.000 2.538 232 W HA -0.064 4.597 4.660 0.000 0.000 0.254 232 W C 0.688 177.066 176.519 -0.235 0.000 1.249 232 W CA 1.602 58.812 57.345 -0.225 0.000 1.253 232 W CB -2.297 27.065 29.460 -0.163 0.000 1.130 232 W HN 0.093 nan 8.180 nan 0.000 0.618 233 T N -1.228 112.845 114.554 -0.802 0.000 3.113 233 T HA 0.038 4.388 4.350 0.000 0.000 0.256 233 T C 1.892 176.557 174.700 -0.059 0.000 1.131 233 T CA 0.385 62.010 62.100 -0.792 0.000 1.074 233 T CB -0.653 67.486 68.868 -1.215 0.000 0.944 233 T HN 0.177 nan 8.240 nan 0.000 0.516 234 L N 0.939 122.117 121.223 -0.076 0.000 2.079 234 L HA 0.012 4.352 4.340 0.000 0.000 0.210 234 L C -0.516 176.525 176.870 0.286 0.000 1.081 234 L CA 1.209 56.040 54.840 -0.014 0.000 0.752 234 L CB -1.397 40.700 42.059 0.064 0.000 0.896 234 L HN 0.236 nan 8.230 nan 0.000 0.433 235 P HA -0.112 nan 4.420 nan 0.000 0.225 235 P C 1.252 178.773 177.300 0.369 0.000 1.148 235 P CA 1.356 64.704 63.100 0.414 0.000 0.779 235 P CB -0.097 31.798 31.700 0.325 0.000 0.780 236 G N -1.301 107.739 108.800 0.400 0.000 3.042 236 G HA2 -0.067 3.893 3.960 0.000 0.000 0.212 236 G HA3 -0.067 3.893 3.960 0.000 0.000 0.212 236 G C 0.471 175.595 174.900 0.373 0.000 1.166 236 G CA -0.172 45.159 45.100 0.385 0.000 0.767 236 G HN 0.258 nan 8.290 nan 0.000 0.546 237 N N 0.320 119.300 118.700 0.468 0.000 2.412 237 N HA 0.149 4.889 4.740 0.000 0.000 0.254 237 N C 1.199 176.924 175.510 0.357 0.000 1.232 237 N CA 0.808 54.168 53.050 0.516 0.000 0.880 237 N CB 1.256 40.055 38.487 0.521 0.000 1.076 237 N HN 0.073 nan 8.380 nan 0.000 0.458 238 V N -0.155 119.879 119.914 0.199 0.000 3.426 238 V HA 0.725 4.845 4.120 0.000 0.000 0.279 238 V C 0.240 176.251 176.094 -0.140 0.000 1.544 238 V CA 0.527 62.757 62.300 -0.117 0.000 1.017 238 V CB -0.716 31.002 31.823 -0.175 0.000 0.821 238 V HN 0.727 nan 8.190 nan 0.000 0.432 239 A N -0.047 122.841 122.820 0.113 0.000 2.540 239 A HA 0.950 5.270 4.320 0.000 0.000 0.291 239 A C -1.018 176.733 177.584 0.277 0.000 1.083 239 A CA -0.195 51.895 52.037 0.087 0.000 0.650 239 A CB 0.942 19.770 19.000 -0.287 0.000 1.292 239 A HN 1.705 nan 8.150 nan 0.000 0.435 240 A N 0.005 122.945 122.820 0.200 0.000 2.332 240 A HA 0.813 5.134 4.320 0.000 0.000 0.300 240 A C -0.040 177.528 177.584 -0.028 0.000 1.153 240 A CA 0.218 52.298 52.037 0.072 0.000 0.764 240 A CB 0.694 19.636 19.000 -0.096 0.000 1.174 240 A HN 2.409 nan 8.150 nan 0.000 0.467 241 A N 2.027 124.824 122.820 -0.039 0.000 2.309 241 A HA 0.722 5.042 4.320 0.000 0.000 0.298 241 A C 0.235 177.765 177.584 -0.090 0.000 1.165 241 A CA -0.028 51.954 52.037 -0.092 0.000 0.821 241 A CB 0.388 19.331 19.000 -0.096 0.000 1.102 241 A HN 2.085 nan 8.150 nan 0.000 0.500 242 V N 0.347 120.179 119.914 -0.137 0.000 3.001 242 V HA 0.599 4.720 4.120 0.000 0.000 0.314 242 V C -0.302 175.743 176.094 -0.082 0.000 1.099 242 V CA -0.868 61.370 62.300 -0.104 0.000 0.989 242 V CB 1.301 32.868 31.823 -0.426 0.000 1.040 242 V HN 0.982 nan 8.190 nan 0.000 0.434 243 H N 4.104 123.142 119.070 -0.053 0.000 2.580 243 H HA 0.454 5.010 4.556 0.000 0.000 0.322 243 H C -1.677 173.555 175.328 -0.161 0.000 1.082 243 H CA -1.424 54.425 56.048 -0.332 0.000 1.383 243 H CB 2.156 31.248 29.762 -1.118 0.000 1.450 243 H HN 0.555 nan 8.280 nan 0.000 0.505 244 P HA -0.177 nan 4.420 nan 0.000 0.219 244 P C 0.237 177.648 177.300 0.184 0.000 1.146 244 P CA 1.376 64.491 63.100 0.025 0.000 0.808 244 P CB 0.420 32.083 31.700 -0.062 0.000 0.779 245 E N -2.233 118.175 120.200 0.347 0.000 2.452 245 E HA 0.020 4.370 4.350 0.000 0.000 0.197 245 E C 0.231 176.986 176.600 0.258 0.000 1.022 245 E CA -0.172 56.374 56.400 0.242 0.000 0.890 245 E CB -0.075 29.744 29.700 0.200 0.000 0.918 245 E HN 0.254 nan 8.360 nan 0.000 0.496 246 Y N 1.358 121.751 120.300 0.155 0.000 2.330 246 Y HA 0.137 4.687 4.550 0.000 0.000 0.341 246 Y C 0.903 176.796 175.900 -0.013 0.000 1.278 246 Y CA -0.865 57.209 58.100 -0.044 0.000 1.453 246 Y CB 0.338 38.681 38.460 -0.194 0.000 1.342 246 Y HN -0.307 nan 8.280 nan 0.000 0.590 247 T N 2.576 117.140 114.554 0.017 0.000 2.749 247 T HA 0.393 4.743 4.350 0.000 0.000 0.287 247 T C -0.942 173.655 174.700 -0.172 0.000 0.970 247 T CA -0.376 61.730 62.100 0.010 0.000 0.980 247 T CB -0.201 68.649 68.868 -0.031 0.000 0.924 247 T HN 0.248 nan 8.240 nan 0.000 0.456 248 Y N 1.322 121.743 120.300 0.201 0.000 2.419 248 Y HA 0.650 5.200 4.550 0.000 0.000 0.328 248 Y C 0.423 176.334 175.900 0.019 0.000 1.162 248 Y CA -0.832 57.412 58.100 0.239 0.000 1.174 248 Y CB 1.437 40.148 38.460 0.418 0.000 1.228 248 Y HN 0.752 nan 8.280 nan 0.000 0.473 249 A N 1.074 123.943 122.820 0.082 0.000 2.498 249 A HA 0.878 5.198 4.320 0.000 0.000 0.298 249 A C -1.443 176.016 177.584 -0.208 0.000 1.075 249 A CA -0.718 51.101 52.037 -0.363 0.000 0.714 249 A CB 0.958 19.560 19.000 -0.664 0.000 1.299 249 A HN 0.813 nan 8.150 nan 0.000 0.407 250 A N 0.954 123.570 122.820 -0.339 0.000 2.276 250 A HA 0.742 5.063 4.320 0.000 0.000 0.316 250 A C -1.091 176.342 177.584 -0.252 0.000 1.229 250 A CA -0.233 51.772 52.037 -0.054 0.000 0.851 250 A CB -0.184 18.866 19.000 0.083 0.000 1.165 250 A HN 0.634 nan 8.150 nan 0.000 0.513 251 F N 0.648 120.592 119.950 -0.010 0.000 2.469 251 F HA 0.488 5.015 4.527 0.000 0.000 0.332 251 F C 0.504 176.296 175.800 -0.012 0.000 1.103 251 F CA -0.478 57.505 58.000 -0.028 0.000 0.979 251 F CB 2.137 41.107 39.000 -0.050 0.000 1.137 251 F HN 0.595 nan 8.300 nan 0.000 0.463 252 Q N 2.451 122.348 119.800 0.162 0.000 2.322 252 Q HA 0.537 4.877 4.340 0.000 0.000 0.256 252 Q C -1.482 174.585 176.000 0.112 0.000 0.960 252 Q CA -0.192 55.675 55.803 0.107 0.000 0.934 252 Q CB 1.111 29.887 28.738 0.064 0.000 1.200 252 Q HN 0.512 nan 8.270 nan 0.000 0.435 253 V N 5.459 125.434 119.914 0.102 0.000 2.340 253 V HA 0.672 4.792 4.120 0.000 0.000 0.277 253 V C 0.826 176.974 176.094 0.089 0.000 1.017 253 V CA 0.113 62.472 62.300 0.098 0.000 0.820 253 V CB 0.220 32.112 31.823 0.116 0.000 1.028 253 V HN 1.033 nan 8.190 nan 0.000 0.436 254 G N 4.685 113.527 108.800 0.070 0.000 2.561 254 G HA2 -0.348 3.612 3.960 0.000 0.000 0.289 254 G HA3 -0.348 3.612 3.960 0.000 0.000 0.289 254 G C 0.519 175.452 174.900 0.056 0.000 1.169 254 G CA 0.750 45.885 45.100 0.058 0.000 0.980 254 G HN 0.712 nan 8.290 nan 0.000 0.550 255 D N 2.472 122.905 120.400 0.056 0.000 2.319 255 D HA 0.266 4.906 4.640 0.000 0.000 0.230 255 D C 0.923 177.258 176.300 0.059 0.000 1.094 255 D CA 1.073 55.104 54.000 0.051 0.000 0.856 255 D CB -0.154 40.672 40.800 0.044 0.000 0.915 255 D HN 0.735 nan 8.370 nan 0.000 0.517 256 E N -1.326 118.916 120.200 0.071 0.000 2.369 256 E HA 0.687 5.037 4.350 0.000 0.000 0.270 256 E C -1.390 175.257 176.600 0.079 0.000 0.909 256 E CA -1.412 55.033 56.400 0.075 0.000 0.775 256 E CB 1.736 31.488 29.700 0.088 0.000 1.270 256 E HN -0.080 nan 8.360 nan 0.000 0.445 257 A N 2.977 125.845 122.820 0.079 0.000 2.303 257 A HA 0.586 4.906 4.320 0.000 0.000 0.320 257 A C -0.808 176.832 177.584 0.093 0.000 1.192 257 A CA -0.782 51.311 52.037 0.093 0.000 0.821 257 A CB 0.464 19.519 19.000 0.092 0.000 1.188 257 A HN 0.567 nan 8.150 nan 0.000 0.492 258 L N 3.237 124.524 121.223 0.108 0.000 2.341 258 L HA 0.543 4.883 4.340 0.000 0.000 0.278 258 L C -0.747 176.235 176.870 0.186 0.000 1.005 258 L CA -0.397 54.480 54.840 0.062 0.000 0.818 258 L CB 1.792 43.784 42.059 -0.111 0.000 1.259 258 L HN 0.596 nan 8.230 nan 0.000 0.418 259 I N 5.086 125.755 120.570 0.165 0.000 2.354 259 I HA 0.538 4.709 4.170 0.000 0.000 0.292 259 I C -0.289 175.984 176.117 0.261 0.000 0.989 259 I CA -0.452 61.013 61.300 0.275 0.000 1.188 259 I CB 1.484 39.635 38.000 0.252 0.000 1.342 259 I HN 0.488 nan 8.210 nan 0.000 0.457 260 L N 2.386 123.840 121.223 0.386 0.000 2.801 260 L HA 0.610 4.950 4.340 0.000 0.000 0.264 260 L C -0.604 176.500 176.870 0.390 0.000 1.086 260 L CA -1.030 54.030 54.840 0.365 0.000 0.920 260 L CB 1.487 43.632 42.059 0.143 0.000 1.529 260 L HN 0.351 nan 8.230 nan 0.000 0.399 261 E N 1.147 121.448 120.200 0.168 0.000 2.413 261 E HA -0.063 4.287 4.350 0.000 0.000 0.263 261 E C 0.440 177.004 176.600 -0.061 0.000 1.015 261 E CA 0.764 56.990 56.400 -0.289 0.000 0.916 261 E CB 1.626 31.108 29.700 -0.363 0.000 0.947 261 E HN 0.804 nan 8.360 nan 0.000 0.440 262 E N 3.929 124.072 120.200 -0.096 0.000 2.085 262 E HA -0.157 4.193 4.350 0.000 0.000 0.194 262 E C 1.666 178.302 176.600 0.059 0.000 0.994 262 E CA 1.759 58.191 56.400 0.054 0.000 0.801 262 E CB -0.698 28.968 29.700 -0.057 0.000 0.743 262 E HN 0.610 nan 8.360 nan 0.000 0.453 263 G N 0.965 109.722 108.800 -0.071 0.000 2.402 263 G HA2 -0.167 3.793 3.960 0.000 0.000 0.216 263 G HA3 -0.167 3.793 3.960 0.000 0.000 0.216 263 G C 1.664 176.509 174.900 -0.092 0.000 1.162 263 G CA 0.920 45.971 45.100 -0.082 0.000 0.777 263 G HN 0.254 nan 8.290 nan 0.000 0.539 264 L N 0.802 121.956 121.223 -0.115 0.000 2.083 264 L HA 0.034 4.374 4.340 0.000 0.000 0.209 264 L C 3.134 179.900 176.870 -0.174 0.000 1.083 264 L CA 0.938 55.700 54.840 -0.130 0.000 0.752 264 L CB -0.529 41.465 42.059 -0.110 0.000 0.899 264 L HN 0.325 nan 8.230 nan 0.000 0.433 265 G N -0.236 108.464 108.800 -0.167 0.000 2.404 265 G HA2 -0.222 3.738 3.960 0.000 0.000 0.215 265 G HA3 -0.222 3.738 3.960 0.000 0.000 0.215 265 G C 1.719 176.285 174.900 -0.557 0.000 1.174 265 G CA 0.384 45.176 45.100 -0.512 0.000 0.780 265 G HN 0.254 nan 8.290 nan 0.000 0.537 266 R N 0.350 120.756 120.500 -0.157 0.000 2.091 266 R HA -0.018 4.322 4.340 0.000 0.000 0.238 266 R C 2.635 178.858 176.300 -0.130 0.000 1.136 266 R CA 1.457 57.515 56.100 -0.070 0.000 0.959 266 R CB -0.183 30.141 30.300 0.040 0.000 0.856 266 R HN 0.295 nan 8.270 nan 0.000 0.437 267 K N 0.232 120.550 120.400 -0.135 0.000 2.057 267 K HA -0.124 4.196 4.320 0.000 0.000 0.206 267 K C 2.056 178.564 176.600 -0.153 0.000 1.050 267 K CA 0.980 57.193 56.287 -0.124 0.000 0.935 267 K CB -0.191 32.241 32.500 -0.114 0.000 0.715 267 K HN 0.045 nan 8.250 nan 0.000 0.439 268 L N 1.067 122.159 121.223 -0.219 0.000 2.056 268 L HA -0.092 4.248 4.340 0.000 0.000 0.207 268 L C 1.709 178.453 176.870 -0.211 0.000 1.078 268 L CA 1.612 56.307 54.840 -0.241 0.000 0.749 268 L CB -0.045 41.798 42.059 -0.360 0.000 0.901 268 L HN 0.087 nan 8.230 nan 0.000 0.433 269 L N -0.777 120.276 121.223 -0.285 0.000 2.513 269 L HA 0.429 4.769 4.340 0.000 0.000 0.222 269 L C 0.713 177.507 176.870 -0.128 0.000 1.096 269 L CA 0.180 54.886 54.840 -0.223 0.000 0.857 269 L CB -0.471 41.342 42.059 -0.410 0.000 1.026 269 L HN 0.387 nan 8.230 nan 0.000 0.469 270 G N 0.791 109.520 108.800 -0.118 0.000 2.911 270 G HA2 -0.173 3.787 3.960 0.000 0.000 0.686 270 G HA3 -0.173 3.787 3.960 0.000 0.000 0.686 270 G C 0.003 174.890 174.900 -0.022 0.000 1.136 270 G CA -0.454 44.612 45.100 -0.056 0.000 0.764 270 G HN 0.055 nan 8.290 nan 0.000 0.626 271 E N 0.657 120.852 120.200 -0.008 0.000 2.333 271 E HA 0.008 4.358 4.350 0.000 0.000 0.198 271 E C 2.423 179.043 176.600 0.033 0.000 1.007 271 E CA 2.423 58.834 56.400 0.019 0.000 0.845 271 E CB -0.379 29.323 29.700 0.003 0.000 0.766 271 E HN 0.973 nan 8.360 nan 0.000 0.507 272 G N -0.942 107.872 108.800 0.023 0.000 2.880 272 G HA2 -0.048 3.912 3.960 0.000 0.000 0.209 272 G HA3 -0.048 3.912 3.960 0.000 0.000 0.209 272 G C 0.407 175.334 174.900 0.044 0.000 1.157 272 G CA 0.153 45.269 45.100 0.026 0.000 0.779 272 G HN 0.139 nan 8.290 nan 0.000 0.539 273 T N 3.163 117.758 114.554 0.070 0.000 2.853 273 T HA 0.325 4.675 4.350 0.000 0.000 0.298 273 T C -2.267 172.520 174.700 0.144 0.000 0.978 273 T CA -0.648 61.517 62.100 0.109 0.000 1.152 273 T CB 1.437 70.383 68.868 0.129 0.000 0.914 273 T HN -0.038 nan 8.240 nan 0.000 0.539 274 P HA 0.153 nan 4.420 nan 0.000 0.264 274 P C -0.856 176.452 177.300 0.014 0.000 1.193 274 P CA -0.223 62.904 63.100 0.045 0.000 0.763 274 P CB 0.398 32.116 31.700 0.030 0.000 0.810 275 V N 5.172 125.028 119.914 -0.095 0.000 2.398 275 V HA 0.150 4.271 4.120 0.000 0.000 0.286 275 V C 1.399 177.366 176.094 -0.212 0.000 1.026 275 V CA -0.114 62.013 62.300 -0.289 0.000 0.868 275 V CB 1.200 32.799 31.823 -0.373 0.000 0.982 275 V HN 0.517 nan 8.190 nan 0.000 0.443 276 L N 3.512 124.604 121.223 -0.218 0.000 2.202 276 L HA 0.292 4.632 4.340 0.000 0.000 0.205 276 L C 0.761 177.529 176.870 -0.170 0.000 1.083 276 L CA 0.936 55.693 54.840 -0.139 0.000 0.790 276 L CB -0.037 41.976 42.059 -0.076 0.000 0.942 276 L HN 0.571 nan 8.230 nan 0.000 0.452 277 K N -0.830 119.398 120.400 -0.288 0.000 2.642 277 K HA 0.399 4.719 4.320 0.000 0.000 0.290 277 K C -1.110 175.082 176.600 -0.679 0.000 1.006 277 K CA -0.498 55.570 56.287 -0.366 0.000 0.869 277 K CB 2.255 34.587 32.500 -0.280 0.000 1.499 277 K HN -0.084 nan 8.250 nan 0.000 0.403 278 T N -1.470 112.658 114.554 -0.710 0.000 2.906 278 T HA 0.872 5.222 4.350 0.000 0.000 0.295 278 T C -1.095 173.146 174.700 -0.764 0.000 1.075 278 T CA -0.805 60.807 62.100 -0.813 0.000 1.005 278 T CB 0.871 69.517 68.868 -0.371 0.000 1.136 278 T HN 0.423 nan 8.240 nan 0.000 0.498 279 F N -1.630 118.356 119.950 0.060 0.000 2.688 279 F HA 0.702 5.230 4.527 0.000 0.000 0.308 279 F C -3.129 172.763 175.800 0.154 0.000 1.117 279 F CA -2.642 55.409 58.000 0.085 0.000 0.976 279 F CB 0.224 39.268 39.000 0.075 0.000 1.291 279 F HN 0.452 nan 8.300 nan 0.000 0.439 280 P HA 0.199 nan 4.420 nan 0.000 0.274 280 P C 0.581 178.096 177.300 0.357 0.000 1.231 280 P CA 0.093 63.389 63.100 0.326 0.000 0.790 280 P CB 1.388 33.209 31.700 0.202 0.000 0.951 281 G N 2.112 111.176 108.800 0.440 0.000 2.469 281 G HA2 -0.301 3.659 3.960 0.000 0.000 0.220 281 G HA3 -0.301 3.659 3.960 0.000 0.000 0.220 281 G C 1.508 176.442 174.900 0.056 0.000 1.136 281 G CA 1.049 46.284 45.100 0.225 0.000 0.759 281 G HN 0.489 nan 8.290 nan 0.000 0.562 282 K N 1.270 121.724 120.400 0.089 0.000 2.152 282 K HA 0.053 4.373 4.320 0.000 0.000 0.206 282 K C 2.505 179.119 176.600 0.024 0.000 1.048 282 K CA 1.593 57.906 56.287 0.044 0.000 0.933 282 K CB -0.584 31.948 32.500 0.054 0.000 0.721 282 K HN 0.198 nan 8.250 nan 0.000 0.447 283 A N 0.206 123.048 122.820 0.036 0.000 2.067 283 A HA 0.006 4.326 4.320 0.000 0.000 0.219 283 A C 1.862 179.398 177.584 -0.080 0.000 1.158 283 A CA 1.105 53.141 52.037 -0.001 0.000 0.661 283 A CB -0.465 18.562 19.000 0.045 0.000 0.801 283 A HN 0.333 nan 8.150 nan 0.000 0.452 284 L N -0.421 120.728 121.223 -0.123 0.000 2.558 284 L HA 0.074 4.414 4.340 0.000 0.000 0.225 284 L C 1.039 177.859 176.870 -0.082 0.000 1.128 284 L CA -0.152 54.580 54.840 -0.180 0.000 0.868 284 L CB -0.355 41.534 42.059 -0.283 0.000 1.006 284 L HN 0.462 nan 8.230 nan 0.000 0.454 285 E N 0.994 121.174 120.200 -0.032 0.000 2.529 285 E HA 0.047 4.397 4.350 0.000 0.000 0.259 285 E C 1.173 177.790 176.600 0.028 0.000 0.966 285 E CA 0.849 57.270 56.400 0.034 0.000 0.937 285 E CB 0.325 30.070 29.700 0.073 0.000 0.923 285 E HN 0.329 nan 8.360 nan 0.000 0.468 286 G N 3.423 112.276 108.800 0.089 0.000 2.199 286 G HA2 -0.302 3.658 3.960 0.000 0.000 0.254 286 G HA3 -0.302 3.658 3.960 0.000 0.000 0.254 286 G C 0.077 174.973 174.900 -0.005 0.000 0.982 286 G CA 0.155 45.201 45.100 -0.090 0.000 0.632 286 G HN 0.559 nan 8.290 nan 0.000 0.529 287 L N 3.654 124.920 121.223 0.071 0.000 2.534 287 L HA 0.437 4.777 4.340 0.000 0.000 0.271 287 L C -1.408 175.575 176.870 0.189 0.000 1.178 287 L CA -1.545 53.340 54.840 0.074 0.000 0.907 287 L CB 0.106 42.185 42.059 0.033 0.000 1.164 287 L HN 0.108 nan 8.230 nan 0.000 0.482 288 P HA 0.256 nan 4.420 nan 0.000 0.284 288 P C -1.800 175.586 177.300 0.144 0.000 1.253 288 P CA -0.144 63.025 63.100 0.115 0.000 0.800 288 P CB 0.977 32.703 31.700 0.044 0.000 0.961 289 Y N -1.443 118.911 120.300 0.090 0.000 2.638 289 Y HA 0.683 5.234 4.550 0.000 0.000 0.339 289 Y C -0.692 175.160 175.900 -0.080 0.000 1.084 289 Y CA -1.297 56.821 58.100 0.029 0.000 1.068 289 Y CB 0.368 38.881 38.460 0.088 0.000 1.294 289 Y HN 0.106 nan 8.280 nan 0.000 0.480 290 T N 4.973 119.568 114.554 0.068 0.000 2.733 290 T HA 0.383 4.733 4.350 0.000 0.000 0.294 290 T C -2.677 171.869 174.700 -0.256 0.000 0.956 290 T CA -1.292 60.709 62.100 -0.165 0.000 0.987 290 T CB 0.895 69.699 68.868 -0.107 0.000 0.920 290 T HN 0.451 nan 8.240 nan 0.000 0.470 291 P HA 0.252 nan 4.420 nan 0.000 0.276 291 P C -2.036 174.903 177.300 -0.602 0.000 1.244 291 P CA -1.668 60.984 63.100 -0.748 0.000 0.801 291 P CB 1.019 32.087 31.700 -1.054 0.000 1.006 292 P HA -0.074 nan 4.420 nan 0.000 0.219 292 P C -0.230 176.480 177.300 -0.984 0.000 1.150 292 P CA 1.559 64.223 63.100 -0.728 0.000 0.814 292 P CB 0.001 31.257 31.700 -0.740 0.000 0.787 293 Y N -0.148 120.103 120.300 -0.082 0.000 2.662 293 Y HA 0.407 4.957 4.550 0.000 0.000 0.358 293 Y C -2.387 173.479 175.900 -0.056 0.000 1.041 293 Y CA -2.851 55.238 58.100 -0.018 0.000 1.184 293 Y CB 0.722 39.252 38.460 0.118 0.000 1.114 293 Y HN -0.085 nan 8.280 nan 0.000 0.650 294 P HA -0.008 nan 4.420 nan 0.000 0.264 294 P C -0.402 176.953 177.300 0.093 0.000 1.183 294 P CA 0.350 63.385 63.100 -0.109 0.000 0.763 294 P CB 0.732 32.337 31.700 -0.159 0.000 0.807 295 Q N 1.431 121.377 119.800 0.243 0.000 2.359 295 Q HA 0.573 4.913 4.340 0.000 0.000 0.275 295 Q C -0.185 175.926 176.000 0.184 0.000 1.082 295 Q CA -0.995 54.930 55.803 0.204 0.000 0.849 295 Q CB 1.747 30.613 28.738 0.214 0.000 1.377 295 Q HN 0.380 nan 8.270 nan 0.000 0.452 296 A N 2.011 124.893 122.820 0.103 0.000 3.077 296 A HA 0.298 4.618 4.320 0.000 0.000 0.255 296 A C 0.167 177.776 177.584 0.043 0.000 1.728 296 A CA -0.163 51.917 52.037 0.072 0.000 1.383 296 A CB -1.022 18.005 19.000 0.045 0.000 1.097 296 A HN 0.510 nan 8.150 nan 0.000 0.634 297 L N 0.328 121.569 121.223 0.030 0.000 2.426 297 L HA 0.101 4.441 4.340 0.000 0.000 0.271 297 L C 1.286 178.133 176.870 -0.038 0.000 1.169 297 L CA -0.299 54.504 54.840 -0.061 0.000 0.836 297 L CB 0.537 42.444 42.059 -0.254 0.000 1.112 297 L HN 0.614 nan 8.230 nan 0.000 0.465 298 E N 1.763 121.943 120.200 -0.034 0.000 2.150 298 E HA -0.094 4.256 4.350 0.000 0.000 0.193 298 E C 0.326 176.924 176.600 -0.003 0.000 0.985 298 E CA 1.032 57.426 56.400 -0.010 0.000 0.814 298 E CB 0.259 29.956 29.700 -0.005 0.000 0.752 298 E HN 0.405 nan 8.360 nan 0.000 0.466 299 K N -1.070 119.316 120.400 -0.023 0.000 2.546 299 K HA 0.458 4.778 4.320 0.000 0.000 0.264 299 K C -0.837 175.721 176.600 -0.071 0.000 0.937 299 K CA 0.021 56.327 56.287 0.032 0.000 0.833 299 K CB 2.172 34.727 32.500 0.093 0.000 1.378 299 K HN 0.116 nan 8.250 nan 0.000 0.432 300 G N 0.910 109.707 108.800 -0.005 0.000 2.340 300 G HA2 0.119 4.079 3.960 0.000 0.000 0.282 300 G HA3 0.119 4.079 3.960 0.000 0.000 0.282 300 G C -1.585 173.118 174.900 -0.329 0.000 1.312 300 G CA -0.278 44.587 45.100 -0.392 0.000 0.942 300 G HN 0.696 nan 8.290 nan 0.000 0.495 301 Y N -2.032 118.019 120.300 -0.415 0.000 3.234 301 Y HA -0.018 4.533 4.550 0.000 0.000 0.207 301 Y C 0.390 175.823 175.900 -0.778 0.000 1.316 301 Y CA 1.320 58.969 58.100 -0.751 0.000 1.309 301 Y CB -2.653 35.405 38.460 -0.670 0.000 1.408 301 Y HN 1.609 nan 8.280 nan 0.000 0.544 302 F N -3.984 115.863 119.950 -0.171 0.000 2.664 302 F HA 0.842 5.369 4.527 0.000 0.000 0.317 302 F C -0.636 175.275 175.800 0.185 0.000 1.108 302 F CA -2.299 55.713 58.000 0.021 0.000 0.957 302 F CB 0.580 39.551 39.000 -0.048 0.000 1.365 302 F HN -0.304 nan 8.300 nan 0.000 0.475 303 V N 3.090 123.251 119.914 0.411 0.000 2.508 303 V HA 0.477 4.597 4.120 0.000 0.000 0.281 303 V C 0.166 176.305 176.094 0.074 0.000 1.041 303 V CA -0.191 62.209 62.300 0.167 0.000 1.016 303 V CB 0.702 32.570 31.823 0.074 0.000 0.984 303 V HN 0.825 nan 8.190 nan 0.000 0.478 304 V N 4.237 124.053 119.914 -0.163 0.000 2.919 304 V HA 0.691 4.811 4.120 0.000 0.000 0.316 304 V C -0.485 175.514 176.094 -0.159 0.000 1.077 304 V CA -1.073 61.003 62.300 -0.373 0.000 0.977 304 V CB 1.958 33.305 31.823 -0.794 0.000 1.039 304 V HN 0.597 nan 8.190 nan 0.000 0.441 305 L N 2.592 123.811 121.223 -0.007 0.000 2.309 305 L HA 0.915 5.255 4.340 0.000 0.000 0.282 305 L C 0.151 176.941 176.870 -0.133 0.000 1.036 305 L CA -0.489 54.319 54.840 -0.053 0.000 0.806 305 L CB 1.562 43.630 42.059 0.014 0.000 1.220 305 L HN 1.034 nan 8.230 nan 0.000 0.429 306 A N 1.353 123.966 122.820 -0.345 0.000 2.465 306 A HA 0.383 4.703 4.320 0.000 0.000 0.292 306 A C -0.338 176.831 177.584 -0.692 0.000 1.041 306 A CA -0.593 51.083 52.037 -0.601 0.000 0.718 306 A CB 1.135 19.476 19.000 -1.098 0.000 1.266 306 A HN 0.729 nan 8.150 nan 0.000 0.403 307 D N 0.939 121.016 120.400 -0.538 0.000 2.348 307 D HA -0.074 4.566 4.640 0.000 0.000 0.216 307 D C 1.145 177.368 176.300 -0.129 0.000 0.970 307 D CA 1.789 55.502 54.000 -0.478 0.000 0.889 307 D CB -0.037 40.646 40.800 -0.196 0.000 0.912 307 D HN 0.813 nan 8.370 nan 0.000 0.524 308 Y N -0.648 119.653 120.300 0.002 0.000 2.546 308 Y HA 0.232 4.782 4.550 0.000 0.000 0.287 308 Y C 0.806 176.783 175.900 0.129 0.000 1.158 308 Y CA -0.448 57.697 58.100 0.074 0.000 1.307 308 Y CB -0.478 38.009 38.460 0.045 0.000 1.036 308 Y HN -0.349 nan 8.280 nan 0.000 0.532 309 V N 2.050 122.007 119.914 0.072 0.000 2.529 309 V HA -0.021 4.099 4.120 0.000 0.000 0.292 309 V C 0.670 176.992 176.094 0.379 0.000 1.028 309 V CA -0.008 62.416 62.300 0.207 0.000 1.074 309 V CB 0.913 32.805 31.823 0.115 0.000 0.958 309 V HN 0.495 nan 8.190 nan 0.000 0.481 310 S N 3.569 119.470 115.700 0.335 0.000 2.586 310 S HA 0.268 4.739 4.470 0.000 0.000 0.274 310 S C 0.655 175.398 174.600 0.238 0.000 1.281 310 S CA -0.453 57.919 58.200 0.287 0.000 1.035 310 S CB 1.105 64.408 63.200 0.170 0.000 0.962 310 S HN 0.885 nan 8.310 nan 0.000 0.512 311 Q N 1.836 121.639 119.800 0.005 0.000 2.179 311 Q HA 0.315 4.655 4.340 0.000 0.000 0.213 311 Q C 0.007 175.894 176.000 -0.189 0.000 0.833 311 Q CA -0.302 55.336 55.803 -0.274 0.000 0.990 311 Q CB 0.251 28.445 28.738 -0.907 0.000 1.132 311 Q HN 0.588 nan 8.270 nan 0.000 0.493 312 E N 0.756 120.900 120.200 -0.095 0.000 2.364 312 E HA 0.165 4.516 4.350 0.000 0.000 0.196 312 E C -0.117 176.417 176.600 -0.110 0.000 0.990 312 E CA 0.435 56.778 56.400 -0.094 0.000 0.886 312 E CB 0.638 30.306 29.700 -0.053 0.000 0.866 312 E HN 0.372 nan 8.360 nan 0.000 0.493 313 D N -1.254 119.082 120.400 -0.107 0.000 2.592 313 D HA 0.412 5.052 4.640 0.000 0.000 0.263 313 D C 0.659 176.814 176.300 -0.243 0.000 1.132 313 D CA 0.218 54.088 54.000 -0.217 0.000 0.996 313 D CB 2.464 43.158 40.800 -0.175 0.000 1.442 313 D HN 0.063 nan 8.370 nan 0.000 0.486 314 G N 0.161 108.609 108.800 -0.587 0.000 2.574 314 G HA2 -0.304 3.657 3.960 0.000 0.000 0.286 314 G HA3 -0.304 3.657 3.960 0.000 0.000 0.286 314 G C 0.703 175.566 174.900 -0.061 0.000 1.212 314 G CA 1.361 46.248 45.100 -0.356 0.000 0.979 314 G HN 0.712 nan 8.290 nan 0.000 0.557 315 T N -3.154 111.468 114.554 0.113 0.000 3.004 315 T HA 0.524 4.874 4.350 0.000 0.000 0.266 315 T C 2.325 177.124 174.700 0.164 0.000 0.986 315 T CA 1.524 63.701 62.100 0.128 0.000 0.902 315 T CB 0.765 69.736 68.868 0.172 0.000 1.118 315 T HN 2.815 nan 8.240 nan 0.000 0.522 316 G N 1.728 110.647 108.800 0.198 0.000 2.176 316 G HA2 -0.170 3.791 3.960 0.000 0.000 0.253 316 G HA3 -0.170 3.791 3.960 0.000 0.000 0.253 316 G C -0.054 175.094 174.900 0.414 0.000 0.979 316 G CA 0.137 45.440 45.100 0.339 0.000 0.641 316 G HN 0.666 nan 8.290 nan 0.000 0.530 317 I N 0.983 121.695 120.570 0.238 0.000 2.439 317 I HA 0.499 4.669 4.170 0.000 0.000 0.285 317 I C -0.294 175.848 176.117 0.042 0.000 1.021 317 I CA -1.109 60.245 61.300 0.091 0.000 1.091 317 I CB 2.146 40.143 38.000 -0.006 0.000 1.242 317 I HN -0.127 nan 8.210 nan 0.000 0.439 318 V N 4.941 124.880 119.914 0.041 0.000 2.409 318 V HA 0.188 4.308 4.120 0.000 0.000 0.291 318 V C -0.131 175.994 176.094 0.052 0.000 1.020 318 V CA -0.761 61.577 62.300 0.064 0.000 0.848 318 V CB 1.370 33.267 31.823 0.123 0.000 0.990 318 V HN 0.766 nan 8.190 nan 0.000 0.430 319 H N 5.162 124.204 119.070 -0.047 0.000 2.975 319 H HA 0.300 4.856 4.556 0.000 0.000 0.303 319 H C -0.244 175.143 175.328 0.097 0.000 1.023 319 H CA 0.163 56.238 56.048 0.045 0.000 1.473 319 H CB 0.616 30.408 29.762 0.050 0.000 1.498 319 H HN 0.550 nan 8.280 nan 0.000 0.549 320 Q N 3.518 123.325 119.800 0.012 0.000 2.257 320 Q HA 0.590 4.930 4.340 0.000 0.000 0.255 320 Q C -0.903 175.064 176.000 -0.055 0.000 0.920 320 Q CA -0.480 55.286 55.803 -0.061 0.000 0.927 320 Q CB 1.983 30.730 28.738 0.016 0.000 1.229 320 Q HN 0.829 nan 8.270 nan 0.000 0.433 321 A N 4.013 126.776 122.820 -0.095 0.000 2.476 321 A HA 0.506 4.826 4.320 0.000 0.000 0.280 321 A C -2.175 175.382 177.584 -0.045 0.000 1.081 321 A CA -1.259 50.790 52.037 0.019 0.000 0.753 321 A CB 1.212 20.330 19.000 0.196 0.000 1.248 321 A HN 0.345 nan 8.150 nan 0.000 0.424 322 P HA -0.152 nan 4.420 nan 0.000 0.220 322 P C 1.442 178.612 177.300 -0.216 0.000 1.144 322 P CA 1.890 64.922 63.100 -0.113 0.000 0.800 322 P CB 0.358 32.006 31.700 -0.085 0.000 0.772 323 A N -2.291 120.301 122.820 -0.382 0.000 2.206 323 A HA 0.043 4.363 4.320 0.000 0.000 0.211 323 A C 0.681 177.655 177.584 -1.017 0.000 1.158 323 A CA 0.755 52.355 52.037 -0.728 0.000 0.761 323 A CB -0.870 17.523 19.000 -1.012 0.000 0.801 323 A HN 0.126 nan 8.150 nan 0.000 0.473 324 F N -0.742 119.147 119.950 -0.102 0.000 2.790 324 F HA 0.516 5.043 4.527 0.000 0.000 0.371 324 F C 0.640 176.352 175.800 -0.147 0.000 1.293 324 F CA -0.342 57.572 58.000 -0.144 0.000 1.205 324 F CB 0.937 39.798 39.000 -0.232 0.000 1.047 324 F HN 0.161 nan 8.300 nan 0.000 0.510 325 G N -0.315 108.451 108.800 -0.056 0.000 2.219 325 G HA2 0.442 4.402 3.960 0.000 0.000 0.304 325 G HA3 0.442 4.402 3.960 0.000 0.000 0.304 325 G C 0.187 175.025 174.900 -0.104 0.000 1.712 325 G CA -0.191 44.862 45.100 -0.078 0.000 0.905 325 G HN 0.213 nan 8.290 nan 0.000 0.706 326 A N 1.250 124.005 122.820 -0.108 0.000 1.930 326 A HA 0.081 4.401 4.320 0.000 0.000 0.217 326 A C 1.879 179.390 177.584 -0.122 0.000 1.175 326 A CA 2.128 54.105 52.037 -0.100 0.000 0.627 326 A CB -0.277 18.671 19.000 -0.086 0.000 0.815 326 A HN 0.728 nan 8.150 nan 0.000 0.443 327 E N 0.064 120.134 120.200 -0.217 0.000 2.072 327 E HA -0.196 4.154 4.350 0.000 0.000 0.191 327 E C 1.486 178.009 176.600 -0.129 0.000 0.985 327 E CA 1.298 57.500 56.400 -0.330 0.000 0.801 327 E CB -0.287 28.850 29.700 -0.938 0.000 0.750 327 E HN 0.613 nan 8.360 nan 0.000 0.452 328 D N 1.124 121.461 120.400 -0.105 0.000 2.123 328 D HA -0.175 4.465 4.640 0.000 0.000 0.196 328 D C 1.940 178.241 176.300 0.001 0.000 0.992 328 D CA 0.674 54.675 54.000 0.002 0.000 0.833 328 D CB -0.215 40.560 40.800 -0.041 0.000 0.954 328 D HN 0.066 nan 8.370 nan 0.000 0.455 329 L N 0.609 121.809 121.223 -0.037 0.000 2.046 329 L HA -0.168 4.172 4.340 0.000 0.000 0.208 329 L C 2.018 178.889 176.870 0.002 0.000 1.077 329 L CA 1.516 56.337 54.840 -0.031 0.000 0.747 329 L CB -0.074 41.952 42.059 -0.055 0.000 0.896 329 L HN 0.007 nan 8.230 nan 0.000 0.432 330 E N -0.995 119.211 120.200 0.010 0.000 2.106 330 E HA -0.189 4.161 4.350 0.000 0.000 0.192 330 E C 1.976 178.629 176.600 0.087 0.000 0.984 330 E CA 1.710 58.132 56.400 0.037 0.000 0.806 330 E CB -0.136 29.584 29.700 0.033 0.000 0.750 330 E HN 0.528 nan 8.360 nan 0.000 0.458 331 T N 1.086 115.722 114.554 0.137 0.000 2.746 331 T HA -0.138 4.213 4.350 0.000 0.000 0.267 331 T C 2.021 176.846 174.700 0.209 0.000 1.039 331 T CA 1.191 63.420 62.100 0.215 0.000 1.142 331 T CB -0.197 68.820 68.868 0.248 0.000 0.866 331 T HN 0.245 nan 8.240 nan 0.000 0.444 332 A N 1.921 124.802 122.820 0.103 0.000 1.908 332 A HA -0.137 4.183 4.320 0.000 0.000 0.218 332 A C 2.401 180.038 177.584 0.089 0.000 1.181 332 A CA 1.230 53.305 52.037 0.064 0.000 0.627 332 A CB -0.442 18.557 19.000 -0.001 0.000 0.818 332 A HN 0.177 nan 8.150 nan 0.000 0.445 333 R N -0.382 120.155 120.500 0.062 0.000 2.081 333 R HA -0.098 4.242 4.340 0.000 0.000 0.235 333 R C 2.149 178.478 176.300 0.049 0.000 1.131 333 R CA 1.527 57.653 56.100 0.043 0.000 0.960 333 R CB -1.112 29.201 30.300 0.021 0.000 0.856 333 R HN 0.418 nan 8.270 nan 0.000 0.436 334 V N -0.090 119.859 119.914 0.058 0.000 2.332 334 V HA -0.248 3.873 4.120 0.000 0.000 0.248 334 V C 1.568 177.612 176.094 -0.083 0.000 1.055 334 V CA 1.637 63.919 62.300 -0.029 0.000 1.038 334 V CB -0.527 31.264 31.823 -0.054 0.000 0.651 334 V HN 0.279 nan 8.190 nan 0.000 0.450 335 Y N 0.093 120.419 120.300 0.043 0.000 2.466 335 Y HA 0.404 4.954 4.550 0.000 0.000 0.272 335 Y C 1.803 177.753 175.900 0.083 0.000 1.169 335 Y CA 0.457 58.612 58.100 0.091 0.000 1.285 335 Y CB -0.011 38.528 38.460 0.132 0.000 1.078 335 Y HN 0.336 nan 8.280 nan 0.000 0.523 336 G N 0.927 109.815 108.800 0.147 0.000 2.198 336 G HA2 -0.275 3.685 3.960 0.000 0.000 0.257 336 G HA3 -0.275 3.685 3.960 0.000 0.000 0.257 336 G C -0.142 174.805 174.900 0.080 0.000 1.042 336 G CA 0.056 45.212 45.100 0.093 0.000 0.791 336 G HN 0.273 nan 8.290 nan 0.000 0.502 337 L N -0.236 121.024 121.223 0.062 0.000 2.379 337 L HA 0.507 4.847 4.340 0.000 0.000 0.269 337 L C -1.715 175.135 176.870 -0.034 0.000 1.084 337 L CA -2.411 52.419 54.840 -0.016 0.000 0.802 337 L CB 0.901 42.906 42.059 -0.090 0.000 1.175 337 L HN -0.117 nan 8.230 nan 0.000 0.448 338 P HA 0.104 nan 4.420 nan 0.000 0.269 338 P C -0.713 176.556 177.300 -0.051 0.000 1.209 338 P CA -0.109 62.961 63.100 -0.051 0.000 0.776 338 P CB 0.421 32.085 31.700 -0.060 0.000 0.876 339 L N 3.120 124.319 121.223 -0.040 0.000 2.389 339 L HA 0.183 4.523 4.340 0.000 0.000 0.265 339 L C 0.347 177.186 176.870 -0.051 0.000 1.167 339 L CA -0.871 53.940 54.840 -0.049 0.000 1.045 339 L CB -0.295 41.736 42.059 -0.045 0.000 1.351 339 L HN 0.288 nan 8.230 nan 0.000 0.419 340 L N 3.879 125.073 121.223 -0.047 0.000 2.565 340 L HA 0.054 4.394 4.340 0.000 0.000 0.275 340 L C 0.681 177.526 176.870 -0.041 0.000 1.137 340 L CA 0.486 55.311 54.840 -0.024 0.000 0.915 340 L CB 0.109 42.172 42.059 0.008 0.000 1.232 340 L HN 0.374 nan 8.230 nan 0.000 0.473 341 K N 3.544 123.925 120.400 -0.031 0.000 2.379 341 K HA 0.122 4.442 4.320 0.000 0.000 0.284 341 K C 0.106 176.710 176.600 0.008 0.000 1.044 341 K CA 0.419 56.681 56.287 -0.042 0.000 0.974 341 K CB 0.637 33.125 32.500 -0.019 0.000 0.962 341 K HN 0.819 nan 8.250 nan 0.000 0.474 342 T N 2.030 116.582 114.554 -0.003 0.000 2.964 342 T HA 0.086 4.436 4.350 0.000 0.000 0.250 342 T C -0.428 174.408 174.700 0.226 0.000 0.982 342 T CA -0.201 61.986 62.100 0.145 0.000 0.959 342 T CB 0.646 69.667 68.868 0.256 0.000 1.141 342 T HN 0.395 nan 8.240 nan 0.000 0.494 343 V N 2.888 122.904 119.914 0.170 0.000 2.925 343 V HA 0.621 4.741 4.120 0.000 0.000 0.311 343 V C -1.721 174.439 176.094 0.109 0.000 1.104 343 V CA -1.043 61.382 62.300 0.208 0.000 0.954 343 V CB 2.391 34.431 31.823 0.361 0.000 1.022 343 V HN 0.459 nan 8.190 nan 0.000 0.427 344 D N 2.526 122.988 120.400 0.104 0.000 2.549 344 D HA 0.314 4.954 4.640 0.000 0.000 0.270 344 D C 0.587 176.929 176.300 0.071 0.000 1.181 344 D CA -0.343 53.701 54.000 0.073 0.000 1.070 344 D CB 0.821 41.663 40.800 0.071 0.000 1.154 344 D HN 0.554 nan 8.370 nan 0.000 0.602 345 E N -1.176 119.058 120.200 0.057 0.000 2.409 345 E HA -0.110 4.240 4.350 0.000 0.000 0.198 345 E C 0.560 177.206 176.600 0.076 0.000 1.024 345 E CA 0.818 57.250 56.400 0.054 0.000 0.861 345 E CB 0.031 29.755 29.700 0.039 0.000 0.788 345 E HN 0.407 nan 8.360 nan 0.000 0.521 346 E N -0.823 119.436 120.200 0.098 0.000 2.474 346 E HA 0.125 4.475 4.350 0.000 0.000 0.195 346 E C 0.859 177.611 176.600 0.252 0.000 1.039 346 E CA 0.423 56.904 56.400 0.136 0.000 0.881 346 E CB 0.922 30.683 29.700 0.103 0.000 0.970 346 E HN 0.272 nan 8.360 nan 0.000 0.486 347 G N 1.164 110.080 108.800 0.194 0.000 2.136 347 G HA2 -0.334 3.626 3.960 0.000 0.000 0.242 347 G HA3 -0.334 3.626 3.960 0.000 0.000 0.242 347 G C -0.002 175.014 174.900 0.194 0.000 0.989 347 G CA 0.124 45.337 45.100 0.188 0.000 0.682 347 G HN 0.201 nan 8.290 nan 0.000 0.522 348 K N -0.205 120.312 120.400 0.195 0.000 2.172 348 K HA 0.606 4.926 4.320 0.000 0.000 0.276 348 K C 0.443 177.134 176.600 0.150 0.000 1.013 348 K CA -0.945 55.444 56.287 0.170 0.000 0.913 348 K CB 1.374 33.967 32.500 0.156 0.000 1.055 348 K HN 0.056 nan 8.250 nan 0.000 0.461 349 L N 2.664 123.981 121.223 0.156 0.000 2.473 349 L HA 0.046 4.386 4.340 0.000 0.000 0.268 349 L C 0.935 177.906 176.870 0.169 0.000 1.215 349 L CA 0.696 55.656 54.840 0.199 0.000 0.823 349 L CB 0.264 42.461 42.059 0.230 0.000 1.099 349 L HN 0.605 nan 8.230 nan 0.000 0.483 350 L N 2.504 123.829 121.223 0.169 0.000 2.966 350 L HA 0.245 4.586 4.340 0.000 0.000 0.262 350 L C -0.487 176.453 176.870 0.117 0.000 1.165 350 L CA -0.219 54.695 54.840 0.123 0.000 0.978 350 L CB 0.448 42.566 42.059 0.099 0.000 1.337 350 L HN 0.452 nan 8.230 nan 0.000 0.563 351 V N -4.161 115.844 119.914 0.150 0.000 2.864 351 V HA 0.486 4.606 4.120 0.000 0.000 0.314 351 V C -0.118 176.037 176.094 0.101 0.000 1.073 351 V CA -1.036 61.342 62.300 0.129 0.000 0.956 351 V CB 1.827 33.748 31.823 0.164 0.000 1.023 351 V HN 0.065 nan 8.190 nan 0.000 0.435 352 E N 3.758 123.984 120.200 0.043 0.000 2.398 352 E HA 0.213 4.563 4.350 0.000 0.000 0.263 352 E C -2.013 174.504 176.600 -0.138 0.000 1.046 352 E CA -1.300 55.067 56.400 -0.055 0.000 0.908 352 E CB 0.897 30.576 29.700 -0.036 0.000 0.963 352 E HN 0.683 nan 8.360 nan 0.000 0.431 353 P HA 0.112 nan 4.420 nan 0.000 0.254 353 P C -0.520 176.369 177.300 -0.685 0.000 1.620 353 P CA 0.201 62.960 63.100 -0.568 0.000 1.050 353 P CB -0.148 31.180 31.700 -0.619 0.000 1.539 354 F N -0.291 119.636 119.950 -0.039 0.000 2.735 354 F HA 0.320 4.847 4.527 0.000 0.000 0.304 354 F C 0.897 176.703 175.800 0.009 0.000 1.119 354 F CA -0.791 57.190 58.000 -0.031 0.000 1.280 354 F CB 0.466 39.425 39.000 -0.068 0.000 0.994 354 F HN -0.331 nan 8.300 nan 0.000 0.520 355 K N 0.780 121.249 120.400 0.115 0.000 2.484 355 K HA 0.269 4.590 4.320 0.000 0.000 0.280 355 K C 1.235 177.895 176.600 0.100 0.000 1.013 355 K CA 1.032 57.382 56.287 0.104 0.000 1.029 355 K CB 0.272 32.809 32.500 0.061 0.000 0.902 355 K HN 0.480 nan 8.250 nan 0.000 0.481 356 G N 2.255 111.118 108.800 0.105 0.000 2.225 356 G HA2 -0.266 3.695 3.960 0.000 0.000 0.254 356 G HA3 -0.266 3.695 3.960 0.000 0.000 0.254 356 G C 0.080 175.041 174.900 0.102 0.000 0.988 356 G CA -0.342 44.812 45.100 0.091 0.000 0.625 356 G HN 0.463 nan 8.290 nan 0.000 0.527 357 L N 0.759 122.056 121.223 0.122 0.000 2.305 357 L HA 0.470 4.810 4.340 0.000 0.000 0.281 357 L C 1.017 177.952 176.870 0.109 0.000 1.085 357 L CA -1.251 53.655 54.840 0.109 0.000 0.813 357 L CB 0.593 42.719 42.059 0.112 0.000 1.157 357 L HN 0.196 nan 8.230 nan 0.000 0.436 358 Y N 3.194 123.460 120.300 -0.057 0.000 2.683 358 Y HA -0.137 4.413 4.550 0.000 0.000 0.340 358 Y C 1.057 176.826 175.900 -0.219 0.000 1.245 358 Y CA -0.407 57.627 58.100 -0.110 0.000 1.485 358 Y CB 0.543 38.901 38.460 -0.171 0.000 1.328 358 Y HN 0.489 nan 8.280 nan 0.000 0.603 359 F N 3.055 122.441 119.950 -0.941 0.000 2.216 359 F HA -0.086 4.441 4.527 0.000 0.000 0.300 359 F C 1.721 176.978 175.800 -0.906 0.000 1.085 359 F CA 1.335 58.730 58.000 -1.009 0.000 1.326 359 F CB -0.340 37.650 39.000 -1.683 0.000 1.027 359 F HN 0.448 nan 8.300 nan 0.000 0.497 360 R N 0.394 119.790 120.500 -1.840 0.000 2.115 360 R HA -0.089 4.251 4.340 0.000 0.000 0.226 360 R C 1.951 177.974 176.300 -0.461 0.000 1.100 360 R CA 1.524 56.993 56.100 -1.052 0.000 0.980 360 R CB -0.362 29.440 30.300 -0.830 0.000 0.875 360 R HN 0.325 nan 8.270 nan 0.000 0.445 361 E N 0.702 120.715 120.200 -0.311 0.000 2.072 361 E HA -0.064 4.286 4.350 0.000 0.000 0.190 361 E C 1.893 178.384 176.600 -0.181 0.000 0.982 361 E CA 1.280 57.588 56.400 -0.153 0.000 0.803 361 E CB -0.162 29.508 29.700 -0.051 0.000 0.755 361 E HN 0.303 nan 8.360 nan 0.000 0.453 362 A N 1.088 123.763 122.820 -0.241 0.000 1.940 362 A HA -0.262 4.058 4.320 0.000 0.000 0.219 362 A C 2.064 179.449 177.584 -0.331 0.000 1.176 362 A CA 1.702 53.534 52.037 -0.342 0.000 0.631 362 A CB -0.752 18.032 19.000 -0.360 0.000 0.814 362 A HN 0.279 nan 8.150 nan 0.000 0.446 363 N N -0.431 118.144 118.700 -0.210 0.000 2.069 363 N HA -0.187 4.554 4.740 0.000 0.000 0.191 363 N C 2.012 177.466 175.510 -0.093 0.000 1.031 363 N CA 1.441 54.445 53.050 -0.078 0.000 0.852 363 N CB -0.154 38.321 38.487 -0.020 0.000 1.018 363 N HN 0.515 nan 8.380 nan 0.000 0.423 364 R N 0.320 120.756 120.500 -0.108 0.000 2.075 364 R HA -0.017 4.323 4.340 0.000 0.000 0.232 364 R C 2.317 178.590 176.300 -0.046 0.000 1.126 364 R CA 1.144 57.206 56.100 -0.064 0.000 0.963 364 R CB -0.264 30.000 30.300 -0.061 0.000 0.858 364 R HN 0.232 nan 8.270 nan 0.000 0.435 365 A N 1.216 123.993 122.820 -0.072 0.000 1.902 365 A HA -0.128 4.192 4.320 0.000 0.000 0.217 365 A C 2.128 179.716 177.584 0.006 0.000 1.181 365 A CA 1.135 53.165 52.037 -0.011 0.000 0.623 365 A CB -0.412 18.598 19.000 0.018 0.000 0.818 365 A HN 0.168 nan 8.150 nan 0.000 0.443 366 I N -0.489 120.000 120.570 -0.134 0.000 2.226 366 I HA -0.251 3.919 4.170 0.000 0.000 0.245 366 I C 2.389 178.558 176.117 0.085 0.000 1.100 366 I CA 0.999 62.284 61.300 -0.026 0.000 1.374 366 I CB -0.273 37.619 38.000 -0.181 0.000 1.057 366 I HN 0.299 nan 8.210 nan 0.000 0.413 367 L N 0.238 121.480 121.223 0.030 0.000 2.012 367 L HA -0.266 4.074 4.340 0.000 0.000 0.210 367 L C 2.775 179.683 176.870 0.063 0.000 1.073 367 L CA 1.582 56.448 54.840 0.044 0.000 0.748 367 L CB -0.537 41.533 42.059 0.017 0.000 0.891 367 L HN 0.219 nan 8.230 nan 0.000 0.431 368 R N -0.082 120.454 120.500 0.060 0.000 2.092 368 R HA -0.200 4.140 4.340 0.000 0.000 0.231 368 R C 2.140 178.499 176.300 0.099 0.000 1.119 368 R CA 1.779 57.919 56.100 0.067 0.000 0.970 368 R CB -0.329 30.004 30.300 0.055 0.000 0.864 368 R HN 0.425 nan 8.270 nan 0.000 0.440 369 D N 0.483 120.972 120.400 0.149 0.000 2.097 369 D HA -0.179 4.461 4.640 0.000 0.000 0.195 369 D C 1.971 178.371 176.300 0.167 0.000 0.989 369 D CA 1.313 55.432 54.000 0.199 0.000 0.827 369 D CB 0.009 41.023 40.800 0.357 0.000 0.966 369 D HN 0.323 nan 8.370 nan 0.000 0.456 370 L N 0.426 121.753 121.223 0.174 0.000 2.046 370 L HA -0.133 4.207 4.340 0.000 0.000 0.208 370 L C 3.070 179.992 176.870 0.086 0.000 1.077 370 L CA 0.940 55.851 54.840 0.118 0.000 0.747 370 L CB -0.530 41.600 42.059 0.117 0.000 0.896 370 L HN 0.041 nan 8.230 nan 0.000 0.432 371 R N 0.400 120.947 120.500 0.079 0.000 2.070 371 R HA -0.152 4.188 4.340 0.000 0.000 0.233 371 R C 2.254 178.585 176.300 0.052 0.000 1.137 371 R CA 1.684 57.819 56.100 0.058 0.000 0.945 371 R CB -0.562 29.766 30.300 0.047 0.000 0.845 371 R HN 0.400 nan 8.270 nan 0.000 0.430 372 G N 0.177 109.011 108.800 0.057 0.000 2.448 372 G HA2 -0.222 3.738 3.960 0.000 0.000 0.219 372 G HA3 -0.222 3.738 3.960 0.000 0.000 0.219 372 G C 1.294 176.221 174.900 0.045 0.000 1.127 372 G CA 0.310 45.439 45.100 0.048 0.000 0.766 372 G HN 0.337 nan 8.290 nan 0.000 0.552 373 R N -0.340 120.191 120.500 0.051 0.000 2.310 373 R HA 0.265 4.605 4.340 0.000 0.000 0.202 373 R C 1.675 177.998 176.300 0.038 0.000 0.933 373 R CA 0.438 56.561 56.100 0.038 0.000 1.054 373 R CB 0.245 30.563 30.300 0.030 0.000 0.985 373 R HN 0.323 nan 8.270 nan 0.000 0.489 374 G N 0.607 109.435 108.800 0.047 0.000 2.143 374 G HA2 -0.224 3.736 3.960 0.000 0.000 0.248 374 G HA3 -0.224 3.736 3.960 0.000 0.000 0.248 374 G C 0.423 175.368 174.900 0.076 0.000 0.991 374 G CA -0.244 44.890 45.100 0.056 0.000 0.689 374 G HN 0.175 nan 8.290 nan 0.000 0.522 375 L N -0.629 120.638 121.223 0.074 0.000 2.554 375 L HA 0.488 4.828 4.340 0.000 0.000 0.225 375 L C 1.237 178.186 176.870 0.130 0.000 1.104 375 L CA 0.233 55.130 54.840 0.094 0.000 0.866 375 L CB 0.063 42.155 42.059 0.054 0.000 1.047 375 L HN 0.392 nan 8.230 nan 0.000 0.468 376 L N -0.907 120.388 121.223 0.118 0.000 2.268 376 L HA 0.152 4.492 4.340 0.000 0.000 0.289 376 L C 0.978 177.946 176.870 0.164 0.000 1.064 376 L CA 0.192 55.114 54.840 0.136 0.000 0.824 376 L CB 0.282 42.394 42.059 0.089 0.000 1.202 376 L HN 0.130 nan 8.230 nan 0.000 0.433 377 F N 5.605 125.614 119.950 0.099 0.000 2.084 377 F HA 0.018 4.545 4.527 0.000 0.000 0.296 377 F C 0.799 176.647 175.800 0.080 0.000 1.111 377 F CA 1.404 59.452 58.000 0.079 0.000 1.224 377 F CB 0.193 39.240 39.000 0.079 0.000 0.991 377 F HN 0.552 nan 8.300 nan 0.000 0.471 378 K N -0.370 120.051 120.400 0.035 0.000 2.660 378 K HA 0.309 4.629 4.320 0.000 0.000 0.285 378 K C -1.671 175.055 176.600 0.211 0.000 0.997 378 K CA -0.909 55.354 56.287 -0.039 0.000 0.861 378 K CB 1.271 33.604 32.500 -0.280 0.000 1.469 378 K HN 0.063 nan 8.250 nan 0.000 0.395 379 E N 0.555 120.830 120.200 0.125 0.000 2.227 379 E HA 0.278 4.628 4.350 0.000 0.000 0.268 379 E C -1.333 175.371 176.600 0.174 0.000 0.990 379 E CA -0.889 55.594 56.400 0.138 0.000 0.856 379 E CB 1.887 31.627 29.700 0.067 0.000 1.159 379 E HN 0.533 nan 8.360 nan 0.000 0.401 380 E N 1.240 121.547 120.200 0.177 0.000 2.241 380 E HA 0.480 4.831 4.350 0.000 0.000 0.263 380 E C -1.488 175.187 176.600 0.125 0.000 0.882 380 E CA -0.348 56.168 56.400 0.194 0.000 0.769 380 E CB 1.456 31.346 29.700 0.317 0.000 1.185 380 E HN 0.320 nan 8.360 nan 0.000 0.415 381 S N 0.000 115.756 115.700 0.094 0.000 2.498 381 S HA 0.000 4.470 4.470 0.000 0.000 0.327 381 S CA 0.000 58.240 58.200 0.067 0.000 1.107 381 S CB 0.000 63.228 63.200 0.047 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517