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 2qrv_1_G DATA FIRST_RESID 178 DATA SEQUENCE MFETVPVWRR QPVRVLSLFE DIKKELTSLG FLEXXXXXGQ LKHVVDVTDT DATA SEQUENCE VRKDVEEWGP FDLVYGATPP LGHTCDRPPS WYLFQFHRLL QYARPKPGSP DATA SEQUENCE RPFFWMFVDN LVLNKEDLDV ASRFLEMEPV TIPDVHGGSX XXXVRVWSNI DATA SEQUENCE PAIRSRHWAL VSEEELSLLA QNKQSSXXXX XXXTKLVKNC FLPLREYFKY DATA SEQUENCE FS 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 178 M HA 0.000 nan 4.480 nan 0.000 0.227 178 M C 0.000 176.137 176.300 -0.271 0.000 1.140 178 M CA 0.000 55.212 55.300 -0.147 0.000 0.988 178 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 179 F N 2.833 122.850 119.950 0.112 0.000 2.334 179 F HA 0.405 4.932 4.527 0.000 0.000 0.367 179 F C 0.585 176.568 175.800 0.304 0.000 1.115 179 F CA -0.371 57.740 58.000 0.184 0.000 1.116 179 F CB 1.052 40.162 39.000 0.184 0.000 1.230 179 F HN 0.626 nan 8.300 nan 0.000 0.484 180 E N 3.538 123.924 120.200 0.310 0.000 2.406 180 E HA 0.021 4.371 4.350 0.000 0.000 0.258 180 E C 0.203 176.905 176.600 0.169 0.000 1.043 180 E CA -0.427 56.088 56.400 0.191 0.000 0.929 180 E CB 0.594 30.357 29.700 0.105 0.000 0.969 180 E HN 0.665 nan 8.360 nan 0.000 0.462 181 T N 0.684 115.235 114.554 -0.005 0.000 2.854 181 T HA 0.111 4.461 4.350 0.000 0.000 0.336 181 T C 0.268 174.846 174.700 -0.204 0.000 1.095 181 T CA -0.706 61.190 62.100 -0.340 0.000 1.118 181 T CB 0.788 69.449 68.868 -0.344 0.000 1.025 181 T HN 0.187 nan 8.240 nan 0.000 0.549 182 V N 2.874 122.617 119.914 -0.284 0.000 2.789 182 V HA 0.470 4.590 4.120 0.000 0.000 0.311 182 V C -2.253 173.725 176.094 -0.193 0.000 1.073 182 V CA -2.163 60.031 62.300 -0.177 0.000 0.921 182 V CB 1.658 33.416 31.823 -0.109 0.000 1.009 182 V HN 0.798 nan 8.190 nan 0.000 0.426 183 P HA 0.065 nan 4.420 nan 0.000 0.271 183 P C 0.824 178.023 177.300 -0.169 0.000 1.238 183 P CA 0.088 63.089 63.100 -0.165 0.000 0.794 183 P CB 0.707 32.249 31.700 -0.264 0.000 0.959 184 V N 1.582 121.505 119.914 0.015 0.000 2.407 184 V HA -0.096 4.024 4.120 0.000 0.000 0.245 184 V C 1.163 177.314 176.094 0.094 0.000 1.041 184 V CA 1.116 63.454 62.300 0.064 0.000 1.040 184 V CB -1.038 30.862 31.823 0.128 0.000 0.671 184 V HN 0.635 nan 8.190 nan 0.000 0.455 185 W N 0.373 121.684 121.300 0.018 0.000 2.982 185 W HA 0.092 4.752 4.660 0.001 0.000 0.239 185 W C 0.989 177.531 176.519 0.038 0.000 1.303 185 W CA -0.121 57.239 57.345 0.025 0.000 1.448 185 W CB -1.079 28.394 29.460 0.021 0.000 1.133 185 W HN 0.256 nan 8.180 nan 0.000 0.698 186 R N 0.696 121.041 120.500 -0.257 0.000 2.566 186 R HA 0.175 4.515 4.340 0.000 0.000 0.388 186 R C -0.063 176.194 176.300 -0.070 0.000 0.989 186 R CA -0.270 55.677 56.100 -0.256 0.000 1.164 186 R CB 0.187 30.178 30.300 -0.515 0.000 1.459 186 R HN 0.182 nan 8.270 nan 0.000 0.553 187 R N 1.543 122.044 120.500 0.002 0.000 2.666 187 R HA 0.231 4.571 4.340 0.000 0.000 0.275 187 R C -0.320 176.059 176.300 0.132 0.000 1.266 187 R CA -0.398 55.765 56.100 0.105 0.000 1.401 187 R CB 0.767 31.119 30.300 0.087 0.000 1.145 187 R HN -0.087 nan 8.270 nan 0.000 0.581 188 Q N 1.628 121.508 119.800 0.135 0.000 2.500 188 Q HA 0.176 4.516 4.340 0.000 0.000 0.215 188 Q C -2.205 173.864 176.000 0.114 0.000 1.062 188 Q CA -1.516 54.353 55.803 0.110 0.000 0.996 188 Q CB -0.001 28.776 28.738 0.066 0.000 1.239 188 Q HN 0.217 nan 8.270 nan 0.000 0.578 189 P HA -0.049 nan 4.420 nan 0.000 0.268 189 P C -1.029 176.195 177.300 -0.126 0.000 1.205 189 P CA -0.083 63.144 63.100 0.212 0.000 0.771 189 P CB 0.518 32.331 31.700 0.189 0.000 0.858 190 V N 4.695 124.452 119.914 -0.261 0.000 2.583 190 V HA 0.244 4.365 4.120 0.000 0.000 0.287 190 V C 0.028 175.934 176.094 -0.313 0.000 1.051 190 V CA -0.243 61.666 62.300 -0.652 0.000 1.010 190 V CB 0.383 31.726 31.823 -0.800 0.000 0.988 190 V HN 0.376 nan 8.190 nan 0.000 0.478 191 R N 4.793 125.127 120.500 -0.277 0.000 2.215 191 R HA 0.616 4.956 4.340 0.000 0.000 0.336 191 R C -0.984 175.388 176.300 0.121 0.000 0.996 191 R CA -0.221 55.822 56.100 -0.095 0.000 0.847 191 R CB 1.584 31.772 30.300 -0.186 0.000 1.127 191 R HN 0.595 nan 8.270 nan 0.000 0.465 192 V N 4.375 124.402 119.914 0.189 0.000 2.513 192 V HA 0.386 4.507 4.120 0.000 0.000 0.299 192 V C -0.889 175.412 176.094 0.344 0.000 1.035 192 V CA -0.946 61.498 62.300 0.239 0.000 0.889 192 V CB 1.850 33.701 31.823 0.046 0.000 0.988 192 V HN 0.467 nan 8.190 nan 0.000 0.440 193 L N 5.611 126.916 121.223 0.137 0.000 2.295 193 L HA 0.618 4.958 4.340 0.000 0.000 0.281 193 L C 0.262 177.126 176.870 -0.010 0.000 1.018 193 L CA 0.086 54.803 54.840 -0.205 0.000 0.841 193 L CB 1.417 42.867 42.059 -1.016 0.000 1.218 193 L HN 0.746 nan 8.230 nan 0.000 0.424 194 S N 5.697 121.446 115.700 0.083 0.000 2.462 194 S HA 0.801 5.271 4.470 0.000 0.000 0.294 194 S C -0.545 174.069 174.600 0.023 0.000 1.144 194 S CA -0.757 57.555 58.200 0.186 0.000 1.088 194 S CB 0.964 64.371 63.200 0.346 0.000 1.009 194 S HN 0.546 nan 8.310 nan 0.000 0.484 195 L N 3.443 124.519 121.223 -0.245 0.000 2.341 195 L HA 0.574 4.914 4.340 0.000 0.000 0.278 195 L C -0.089 176.326 176.870 -0.758 0.000 1.005 195 L CA -1.051 53.364 54.840 -0.708 0.000 0.818 195 L CB 0.562 41.872 42.059 -1.249 0.000 1.259 195 L HN 0.997 nan 8.230 nan 0.000 0.418 196 F N -0.342 119.709 119.950 0.169 0.000 2.590 196 F HA -0.242 4.285 4.527 0.001 0.000 0.471 196 F C 0.436 176.411 175.800 0.292 0.000 0.551 196 F CA 0.329 58.490 58.000 0.268 0.000 1.228 196 F CB -0.827 38.383 39.000 0.350 0.000 1.862 196 F HN 0.566 nan 8.300 nan 0.000 0.271 197 E N 1.046 121.524 120.200 0.462 0.000 2.431 197 E HA 0.201 4.552 4.350 0.000 0.000 0.287 197 E C -1.346 175.438 176.600 0.306 0.000 1.032 197 E CA -0.383 56.243 56.400 0.377 0.000 0.839 197 E CB 1.716 31.580 29.700 0.274 0.000 1.218 197 E HN 0.228 nan 8.360 nan 0.000 0.424 198 D N 1.760 122.082 120.400 -0.129 0.000 2.228 198 D HA 0.344 4.985 4.640 0.000 0.000 0.247 198 D C 0.546 176.823 176.300 -0.039 0.000 0.995 198 D CA -0.565 53.324 54.000 -0.185 0.000 0.903 198 D CB 1.676 42.062 40.800 -0.690 0.000 1.205 198 D HN 0.201 nan 8.370 nan 0.000 0.459 199 I N 0.795 121.352 120.570 -0.022 0.000 3.927 199 I HA 0.022 4.192 4.170 0.000 0.000 0.332 199 I C 1.997 178.077 176.117 -0.061 0.000 1.485 199 I CA -0.265 60.997 61.300 -0.064 0.000 1.131 199 I CB -0.627 37.268 38.000 -0.175 0.000 1.092 199 I HN 0.563 nan 8.210 nan 0.000 0.410 200 K N 1.861 122.224 120.400 -0.063 0.000 2.228 200 K HA -0.250 4.070 4.320 0.000 0.000 0.205 200 K C 1.970 178.544 176.600 -0.043 0.000 1.045 200 K CA 1.698 57.954 56.287 -0.052 0.000 0.931 200 K CB 0.311 32.775 32.500 -0.060 0.000 0.727 200 K HN 0.281 nan 8.250 nan 0.000 0.458 201 K N 0.334 120.709 120.400 -0.042 0.000 2.054 201 K HA -0.084 4.237 4.320 0.000 0.000 0.207 201 K C 1.675 178.264 176.600 -0.018 0.000 1.031 201 K CA 1.276 57.545 56.287 -0.030 0.000 0.952 201 K CB 0.110 32.592 32.500 -0.030 0.000 0.775 201 K HN 0.006 nan 8.250 nan 0.000 0.447 202 E N 1.047 121.243 120.200 -0.007 0.000 2.333 202 E HA -0.164 4.186 4.350 0.000 0.000 0.198 202 E C 1.542 178.167 176.600 0.041 0.000 1.007 202 E CA 0.568 56.979 56.400 0.018 0.000 0.845 202 E CB -0.022 29.699 29.700 0.035 0.000 0.766 202 E HN 0.194 nan 8.360 nan 0.000 0.507 203 L N -0.125 121.106 121.223 0.012 0.000 2.375 203 L HA 0.039 4.379 4.340 0.000 0.000 0.215 203 L C 1.660 178.549 176.870 0.032 0.000 1.108 203 L CA 1.399 56.247 54.840 0.013 0.000 0.830 203 L CB -0.171 41.843 42.059 -0.076 0.000 0.959 203 L HN 0.017 nan 8.230 nan 0.000 0.457 204 T N -1.660 112.897 114.554 0.004 0.000 2.978 204 T HA -0.044 4.306 4.350 0.000 0.000 0.262 204 T C 1.835 176.523 174.700 -0.021 0.000 1.063 204 T CA 1.193 63.292 62.100 -0.000 0.000 1.140 204 T CB -0.074 68.780 68.868 -0.023 0.000 0.886 204 T HN 0.277 nan 8.240 nan 0.000 0.470 205 S N 1.459 117.144 115.700 -0.025 0.000 2.493 205 S HA 0.055 4.525 4.470 0.000 0.000 0.243 205 S C 1.443 176.010 174.600 -0.054 0.000 0.991 205 S CA 0.607 58.790 58.200 -0.028 0.000 0.957 205 S CB -0.185 63.004 63.200 -0.019 0.000 0.756 205 S HN 0.278 nan 8.310 nan 0.000 0.521 206 L N -0.116 121.028 121.223 -0.132 0.000 2.640 206 L HA 0.267 4.608 4.340 0.000 0.000 0.230 206 L C 1.543 178.224 176.870 -0.314 0.000 1.123 206 L CA 0.800 55.455 54.840 -0.309 0.000 0.900 206 L CB -1.158 40.548 42.059 -0.588 0.000 1.146 206 L HN 0.453 nan 8.230 nan 0.000 0.484 207 G N -0.110 108.633 108.800 -0.095 0.000 2.171 207 G HA2 -0.306 3.654 3.960 0.000 0.000 0.238 207 G HA3 -0.306 3.654 3.960 0.000 0.000 0.238 207 G C 0.623 175.751 174.900 0.380 0.000 1.039 207 G CA 0.158 45.320 45.100 0.103 0.000 0.759 207 G HN 0.399 nan 8.290 nan 0.000 0.501 208 F N -1.277 118.861 119.950 0.313 0.000 2.717 208 F HA 0.432 4.959 4.527 0.000 0.000 0.295 208 F C 1.229 177.157 175.800 0.213 0.000 1.117 208 F CA -0.455 57.741 58.000 0.326 0.000 1.361 208 F CB 0.324 39.404 39.000 0.134 0.000 1.112 208 F HN 0.097 nan 8.300 nan 0.000 0.594 209 L N -0.314 121.019 121.223 0.184 0.000 2.271 209 L HA 0.463 4.803 4.340 0.000 0.000 0.265 209 L C -0.212 176.439 176.870 -0.365 0.000 1.013 209 L CA -0.781 53.984 54.840 -0.124 0.000 0.820 209 L CB 1.509 43.532 42.059 -0.060 0.000 1.352 209 L HN 0.003 nan 8.230 nan 0.000 0.443 217 Q N -0.926 118.840 119.800 -0.058 0.000 2.369 217 Q HA 0.034 4.374 4.340 0.000 0.000 0.206 217 Q C 1.058 177.060 176.000 0.004 0.000 0.963 217 Q CA 0.494 56.264 55.803 -0.055 0.000 0.894 217 Q CB 0.291 28.979 28.738 -0.083 0.000 0.965 217 Q HN 0.465 nan 8.270 nan 0.000 0.475 218 L N 1.346 122.584 121.223 0.025 0.000 2.282 218 L HA 0.378 4.719 4.340 0.000 0.000 0.288 218 L C -0.671 176.263 176.870 0.107 0.000 1.033 218 L CA -0.653 54.240 54.840 0.087 0.000 0.807 218 L CB 0.986 43.069 42.059 0.040 0.000 1.209 218 L HN -0.293 nan 8.230 nan 0.000 0.423 219 K N 3.357 123.874 120.400 0.195 0.000 2.235 219 K HA 0.352 4.672 4.320 0.000 0.000 0.266 219 K C -1.271 175.373 176.600 0.074 0.000 0.980 219 K CA -0.368 55.983 56.287 0.106 0.000 0.849 219 K CB 0.748 33.350 32.500 0.170 0.000 1.098 219 K HN 0.646 nan 8.250 nan 0.000 0.445 220 H N 2.157 121.180 119.070 -0.079 0.000 2.472 220 H HA 0.703 5.259 4.556 0.000 0.000 0.338 220 H C -1.349 173.911 175.328 -0.113 0.000 1.133 220 H CA -0.684 55.325 56.048 -0.064 0.000 1.216 220 H CB 1.123 30.877 29.762 -0.014 0.000 1.497 220 H HN 0.267 nan 8.280 nan 0.000 0.500 221 V N 5.871 125.406 119.914 -0.632 0.000 2.733 221 V HA 0.184 4.304 4.120 0.000 0.000 0.306 221 V C 0.252 176.075 176.094 -0.452 0.000 1.084 221 V CA -0.647 61.381 62.300 -0.454 0.000 0.905 221 V CB 1.446 33.142 31.823 -0.213 0.000 1.010 221 V HN 0.744 nan 8.190 nan 0.000 0.424 222 V N 1.602 121.394 119.914 -0.204 0.000 2.423 222 V HA 0.112 4.232 4.120 0.000 0.000 0.233 222 V C 0.605 176.885 176.094 0.311 0.000 1.067 222 V CA 0.908 63.250 62.300 0.069 0.000 1.073 222 V CB 0.035 31.920 31.823 0.102 0.000 0.715 222 V HN 0.976 nan 8.190 nan 0.000 0.485 223 D N 0.388 120.942 120.400 0.257 0.000 2.313 223 D HA 0.258 4.898 4.640 0.000 0.000 0.239 223 D C 0.722 177.213 176.300 0.318 0.000 1.142 223 D CA 0.085 54.301 54.000 0.360 0.000 0.847 223 D CB 1.559 42.497 40.800 0.231 0.000 1.082 223 D HN 0.134 nan 8.370 nan 0.000 0.480 224 V N 1.075 121.210 119.914 0.367 0.000 3.608 224 V HA 0.009 4.129 4.120 0.000 0.000 0.269 224 V C 1.926 178.145 176.094 0.209 0.000 1.245 224 V CA 0.474 62.916 62.300 0.237 0.000 1.138 224 V CB -0.798 31.115 31.823 0.151 0.000 0.841 224 V HN 0.544 nan 8.190 nan 0.000 0.451 225 T N 1.872 116.609 114.554 0.306 0.000 2.515 225 T HA -0.339 4.011 4.350 0.000 0.000 0.246 225 T C 1.285 176.085 174.700 0.167 0.000 1.268 225 T CA 2.762 65.021 62.100 0.264 0.000 1.136 225 T CB -0.550 68.457 68.868 0.231 0.000 0.847 225 T HN 0.671 nan 8.240 nan 0.000 0.442 226 D N 0.842 121.332 120.400 0.150 0.000 2.342 226 D HA 0.100 4.740 4.640 0.000 0.000 0.221 226 D C 0.043 176.415 176.300 0.119 0.000 1.101 226 D CA 0.133 54.204 54.000 0.118 0.000 0.837 226 D CB 0.023 40.883 40.800 0.101 0.000 0.938 226 D HN 0.332 nan 8.370 nan 0.000 0.508 227 T N 1.650 116.291 114.554 0.145 0.000 2.765 227 T HA 0.130 4.480 4.350 0.000 0.000 0.284 227 T C 0.788 175.544 174.700 0.093 0.000 0.946 227 T CA -0.046 62.138 62.100 0.141 0.000 1.185 227 T CB 1.128 70.109 68.868 0.188 0.000 0.887 227 T HN -0.184 nan 8.240 nan 0.000 0.532 228 V N 4.215 124.141 119.914 0.020 0.000 3.262 228 V HA 0.338 4.458 4.120 0.000 0.000 0.313 228 V C 1.881 177.916 176.094 -0.098 0.000 1.070 228 V CA -0.827 61.461 62.300 -0.019 0.000 1.049 228 V CB 1.148 32.931 31.823 -0.066 0.000 1.157 228 V HN 0.765 nan 8.190 nan 0.000 0.454 229 R N 0.014 120.345 120.500 -0.281 0.000 2.081 229 R HA -0.128 4.212 4.340 0.000 0.000 0.235 229 R C 1.967 178.078 176.300 -0.314 0.000 1.131 229 R CA 1.545 57.353 56.100 -0.487 0.000 0.960 229 R CB -0.126 29.679 30.300 -0.824 0.000 0.856 229 R HN 0.618 nan 8.270 nan 0.000 0.436 230 K N 0.547 120.789 120.400 -0.263 0.000 2.152 230 K HA -0.126 4.194 4.320 0.000 0.000 0.206 230 K C 1.505 177.919 176.600 -0.310 0.000 1.048 230 K CA 1.738 57.892 56.287 -0.222 0.000 0.933 230 K CB -0.206 32.202 32.500 -0.154 0.000 0.721 230 K HN 0.245 nan 8.250 nan 0.000 0.447 231 D N -0.151 119.993 120.400 -0.426 0.000 2.078 231 D HA -0.133 4.508 4.640 0.000 0.000 0.193 231 D C 1.669 177.033 176.300 -1.560 0.000 0.990 231 D CA 1.202 54.695 54.000 -0.844 0.000 0.827 231 D CB -0.424 39.951 40.800 -0.709 0.000 0.975 231 D HN -0.088 nan 8.370 nan 0.000 0.451 232 V N 0.929 120.161 119.914 -1.137 0.000 3.026 232 V HA -0.170 3.950 4.120 0.000 0.000 0.265 232 V C 1.935 177.972 176.094 -0.095 0.000 1.121 232 V CA 1.404 63.336 62.300 -0.613 0.000 1.142 232 V CB -0.606 31.116 31.823 -0.168 0.000 0.730 232 V HN 0.216 nan 8.190 nan 0.000 0.503 233 E N 0.605 120.689 120.200 -0.192 0.000 2.099 233 E HA -0.136 4.215 4.350 0.000 0.000 0.191 233 E C 2.190 178.786 176.600 -0.007 0.000 0.962 233 E CA 0.845 57.221 56.400 -0.040 0.000 0.826 233 E CB -0.085 29.563 29.700 -0.087 0.000 0.788 233 E HN 0.839 nan 8.360 nan 0.000 0.461 234 E N 0.647 120.799 120.200 -0.080 0.000 2.333 234 E HA -0.173 4.177 4.350 0.000 0.000 0.198 234 E C 0.694 177.428 176.600 0.223 0.000 1.007 234 E CA 0.564 56.984 56.400 0.034 0.000 0.845 234 E CB -0.165 29.551 29.700 0.026 0.000 0.766 234 E HN 0.264 nan 8.360 nan 0.000 0.507 235 W N 2.242 123.615 121.300 0.122 0.000 3.468 235 W HA 0.399 5.059 4.660 0.000 0.000 0.327 235 W C 0.787 177.265 176.519 -0.069 0.000 1.259 235 W CA 0.273 57.710 57.345 0.154 0.000 1.706 235 W CB -0.999 28.700 29.460 0.398 0.000 1.007 235 W HN 0.236 nan 8.180 nan 0.000 0.764 236 G N 1.230 110.069 108.800 0.065 0.000 2.880 236 G HA2 -0.214 3.746 3.960 0.000 0.000 0.686 236 G HA3 -0.214 3.746 3.960 0.000 0.000 0.686 236 G C -2.528 172.135 174.900 -0.395 0.000 1.505 236 G CA -1.402 43.602 45.100 -0.161 0.000 1.057 236 G HN -0.089 nan 8.290 nan 0.000 0.599 237 P HA 0.410 nan 4.420 nan 0.000 0.267 237 P C -0.125 176.969 177.300 -0.343 0.000 1.201 237 P CA 0.314 63.333 63.100 -0.136 0.000 0.775 237 P CB 0.210 31.886 31.700 -0.040 0.000 0.854 238 F N 0.233 120.303 119.950 0.198 0.000 2.563 238 F HA 0.298 4.826 4.527 0.001 0.000 0.316 238 F C 0.775 176.766 175.800 0.318 0.000 1.076 238 F CA -0.101 58.031 58.000 0.220 0.000 0.921 238 F CB 1.797 40.957 39.000 0.267 0.000 1.209 238 F HN 0.220 nan 8.300 nan 0.000 0.462 239 D N 0.774 121.378 120.400 0.340 0.000 2.454 239 D HA 0.191 4.831 4.640 0.000 0.000 0.214 239 D C -0.767 175.604 176.300 0.119 0.000 1.088 239 D CA 0.353 54.526 54.000 0.288 0.000 0.855 239 D CB 0.980 41.836 40.800 0.093 0.000 1.025 239 D HN 0.141 nan 8.370 nan 0.000 0.502 240 L N 1.191 122.475 121.223 0.101 0.000 2.441 240 L HA 0.450 4.791 4.340 0.000 0.000 0.270 240 L C -1.661 175.268 176.870 0.098 0.000 0.973 240 L CA -0.843 54.018 54.840 0.035 0.000 0.842 240 L CB 1.954 44.024 42.059 0.018 0.000 1.239 240 L HN -0.275 nan 8.230 nan 0.000 0.406 241 V N 5.568 125.546 119.914 0.106 0.000 2.347 241 V HA 0.387 4.508 4.120 0.000 0.000 0.280 241 V C -0.903 175.437 176.094 0.410 0.000 1.021 241 V CA -0.533 61.903 62.300 0.227 0.000 0.847 241 V CB 0.949 32.943 31.823 0.284 0.000 0.990 241 V HN 0.675 nan 8.190 nan 0.000 0.444 242 Y N 3.530 123.939 120.300 0.182 0.000 2.429 242 Y HA 0.867 5.417 4.550 0.000 0.000 0.342 242 Y C 0.189 176.130 175.900 0.069 0.000 1.004 242 Y CA -0.708 57.492 58.100 0.168 0.000 1.075 242 Y CB 2.269 40.807 38.460 0.131 0.000 1.214 242 Y HN 0.717 nan 8.280 nan 0.000 0.455 243 G N 2.195 110.371 108.800 -1.040 0.000 2.732 243 G HA2 0.747 4.708 3.960 0.000 0.000 0.296 243 G HA3 0.747 4.708 3.960 0.000 0.000 0.296 243 G C -2.277 172.033 174.900 -0.984 0.000 1.448 243 G CA -0.328 44.242 45.100 -0.884 0.000 0.911 243 G HN 1.113 nan 8.290 nan 0.000 0.528 244 A N 0.576 123.086 122.820 -0.518 0.000 2.589 244 A HA 0.893 5.213 4.320 0.000 0.000 0.296 244 A C 0.160 177.630 177.584 -0.190 0.000 1.062 244 A CA 0.025 51.765 52.037 -0.496 0.000 0.686 244 A CB 1.071 19.898 19.000 -0.287 0.000 1.282 244 A HN 2.101 nan 8.150 nan 0.000 0.404 245 T N 0.455 114.796 114.554 -0.355 0.000 2.903 245 T HA 0.493 4.843 4.350 0.000 0.000 0.314 245 T C -2.381 172.131 174.700 -0.315 0.000 1.078 245 T CA -0.723 61.133 62.100 -0.407 0.000 1.114 245 T CB 0.009 68.689 68.868 -0.313 0.000 0.987 245 T HN 0.309 nan 8.240 nan 0.000 0.548 246 P HA 0.293 nan 4.420 nan 0.000 0.271 246 P C -2.324 174.896 177.300 -0.134 0.000 1.218 246 P CA -1.176 61.800 63.100 -0.205 0.000 0.780 246 P CB -0.432 31.140 31.700 -0.213 0.000 0.901 247 P HA -0.007 nan 4.420 nan 0.000 0.267 247 P C -0.253 177.019 177.300 -0.047 0.000 1.201 247 P CA 0.202 63.276 63.100 -0.045 0.000 0.775 247 P CB 0.258 31.946 31.700 -0.019 0.000 0.854 248 L N 2.110 123.310 121.223 -0.038 0.000 2.742 248 L HA 0.142 4.482 4.340 0.000 0.000 0.275 248 L C 1.511 178.367 176.870 -0.024 0.000 1.141 248 L CA 1.094 55.916 54.840 -0.031 0.000 0.987 248 L CB -1.078 40.967 42.059 -0.023 0.000 1.319 248 L HN 0.793 nan 8.230 nan 0.000 0.478 249 G N 0.299 109.084 108.800 -0.024 0.000 3.942 249 G HA2 0.150 4.110 3.960 0.000 0.000 0.219 249 G HA3 0.150 4.110 3.960 0.000 0.000 0.219 249 G C 0.389 175.279 174.900 -0.017 0.000 0.869 249 G CA 0.363 45.453 45.100 -0.017 0.000 0.851 249 G HN 1.013 nan 8.290 nan 0.000 0.560 250 H N -1.081 117.975 119.070 -0.024 0.000 2.973 250 H HA 0.207 4.763 4.556 0.000 0.000 0.285 250 H C 2.314 177.634 175.328 -0.013 0.000 1.277 250 H CA 2.088 58.123 56.048 -0.021 0.000 1.137 250 H CB -2.512 27.240 29.762 -0.016 0.000 1.326 250 H HN 1.940 nan 8.280 nan 0.000 0.398 251 T N -2.198 112.350 114.554 -0.011 0.000 2.792 251 T HA 0.291 4.641 4.350 0.000 0.000 0.268 251 T C 2.459 177.167 174.700 0.013 0.000 1.059 251 T CA 3.446 65.548 62.100 0.004 0.000 1.136 251 T CB -0.738 68.137 68.868 0.012 0.000 0.846 251 T HN 2.393 nan 8.240 nan 0.000 0.489 252 C N -0.289 119.020 119.300 0.014 0.000 3.080 252 C HA 0.804 5.265 4.460 0.000 0.000 0.307 252 C C -0.024 174.962 174.990 -0.008 0.000 1.311 252 C CA -0.188 58.839 59.018 0.015 0.000 1.533 252 C CB 0.851 28.628 27.740 0.062 0.000 1.970 252 C HN 0.627 nan 8.230 nan 0.000 0.467 253 D N 0.181 120.551 120.400 -0.050 0.000 2.392 253 D HA 0.945 5.585 4.640 0.000 0.000 0.228 253 D C -0.156 176.043 176.300 -0.168 0.000 1.074 253 D CA 0.653 54.606 54.000 -0.079 0.000 0.838 253 D CB 0.794 41.548 40.800 -0.077 0.000 1.067 253 D HN 2.094 nan 8.370 nan 0.000 0.511 254 R N 2.334 122.751 120.500 -0.139 0.000 3.958 254 R HA 0.583 4.923 4.340 0.000 0.000 0.304 254 R C -3.238 173.040 176.300 -0.037 0.000 1.016 254 R CA -0.963 54.964 56.100 -0.289 0.000 1.222 254 R CB -1.236 28.601 30.300 -0.772 0.000 1.304 254 R HN 0.522 nan 8.270 nan 0.000 0.462 255 P HA -0.023 nan 4.420 nan 0.000 0.260 255 P C -1.791 175.611 177.300 0.170 0.000 1.147 255 P CA -0.373 62.764 63.100 0.061 0.000 0.758 255 P CB 0.705 32.433 31.700 0.047 0.000 0.744 256 P HA -0.334 nan 4.420 nan 0.000 0.216 256 P C 1.425 178.809 177.300 0.141 0.000 1.151 256 P CA 2.167 65.355 63.100 0.148 0.000 0.953 256 P CB -0.328 31.392 31.700 0.033 0.000 0.789 257 S N -2.190 113.452 115.700 -0.096 0.000 2.393 257 S HA -0.294 4.177 4.470 0.000 0.000 0.234 257 S C 1.527 175.827 174.600 -0.500 0.000 1.064 257 S CA 1.693 59.577 58.200 -0.528 0.000 1.088 257 S CB -1.687 61.089 63.200 -0.706 0.000 0.939 257 S HN 0.306 nan 8.310 nan 0.000 0.448 258 W N 1.696 122.823 121.300 -0.287 0.000 2.262 258 W HA -0.356 4.305 4.660 0.001 0.000 0.331 258 W C 1.872 178.177 176.519 -0.356 0.000 1.315 258 W CA 2.023 59.216 57.345 -0.253 0.000 1.302 258 W CB -0.914 28.331 29.460 -0.358 0.000 1.128 258 W HN 0.389 nan 8.180 nan 0.000 0.482 259 Y N -0.418 119.777 120.300 -0.176 0.000 2.181 259 Y HA -0.237 4.313 4.550 0.000 0.000 0.288 259 Y C 2.350 178.199 175.900 -0.086 0.000 1.146 259 Y CA 1.635 59.469 58.100 -0.443 0.000 1.164 259 Y CB -1.698 36.618 38.460 -0.240 0.000 0.982 259 Y HN 0.079 nan 8.280 nan 0.000 0.515 260 L N -0.514 120.692 121.223 -0.027 0.000 1.976 260 L HA -0.177 4.163 4.340 0.000 0.000 0.209 260 L C 2.102 178.801 176.870 -0.285 0.000 1.071 260 L CA 1.690 56.260 54.840 -0.450 0.000 0.746 260 L CB -1.127 40.537 42.059 -0.659 0.000 0.890 260 L HN 0.213 nan 8.230 nan 0.000 0.432 261 F N -0.591 119.161 119.950 -0.330 0.000 2.043 261 F HA -0.309 4.219 4.527 0.000 0.000 0.297 261 F C 2.730 178.392 175.800 -0.230 0.000 1.121 261 F CA 1.066 58.876 58.000 -0.316 0.000 1.199 261 F CB -0.611 38.204 39.000 -0.308 0.000 0.968 261 F HN 0.184 nan 8.300 nan 0.000 0.478 262 Q N 0.085 119.787 119.800 -0.163 0.000 2.112 262 Q HA -0.250 4.090 4.340 0.000 0.000 0.206 262 Q C 2.047 178.029 176.000 -0.030 0.000 0.987 262 Q CA 1.829 57.475 55.803 -0.263 0.000 0.858 262 Q CB -1.101 27.186 28.738 -0.751 0.000 0.905 262 Q HN 0.485 nan 8.270 nan 0.000 0.420 263 F N 1.035 121.001 119.950 0.025 0.000 2.069 263 F HA -0.259 4.269 4.527 0.001 0.000 0.298 263 F C 2.345 178.073 175.800 -0.119 0.000 1.113 263 F CA 2.210 60.238 58.000 0.047 0.000 1.214 263 F CB -0.867 38.195 39.000 0.104 0.000 0.978 263 F HN 0.221 nan 8.300 nan 0.000 0.474 264 H N 0.037 118.758 119.070 -0.582 0.000 2.390 264 H HA -0.144 4.412 4.556 0.001 0.000 0.298 264 H C 2.581 177.597 175.328 -0.520 0.000 1.106 264 H CA 2.293 57.961 56.048 -0.633 0.000 1.297 264 H CB -0.246 29.411 29.762 -0.176 0.000 1.375 264 H HN 0.309 nan 8.280 nan 0.000 0.509 265 R N -0.200 120.077 120.500 -0.371 0.000 2.082 265 R HA -0.095 4.246 4.340 0.000 0.000 0.228 265 R C 2.373 178.023 176.300 -1.084 0.000 1.140 265 R CA 1.835 57.581 56.100 -0.589 0.000 0.920 265 R CB -0.335 29.704 30.300 -0.435 0.000 0.828 265 R HN 0.350 nan 8.270 nan 0.000 0.430 266 L N 1.247 121.975 121.223 -0.825 0.000 2.083 266 L HA -0.186 4.154 4.340 0.000 0.000 0.209 266 L C 2.587 179.182 176.870 -0.459 0.000 1.083 266 L CA 0.593 55.018 54.840 -0.691 0.000 0.752 266 L CB -0.621 41.260 42.059 -0.296 0.000 0.899 266 L HN 0.425 nan 8.230 nan 0.000 0.433 267 L N 0.127 121.036 121.223 -0.524 0.000 2.051 267 L HA -0.305 4.036 4.340 0.000 0.000 0.214 267 L C 2.368 179.062 176.870 -0.294 0.000 1.076 267 L CA 2.063 56.634 54.840 -0.449 0.000 0.758 267 L CB -0.432 41.036 42.059 -0.985 0.000 0.890 267 L HN 0.362 nan 8.230 nan 0.000 0.433 268 Q N -0.993 118.560 119.800 -0.412 0.000 2.172 268 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 268 Q C 2.016 178.032 176.000 0.028 0.000 0.964 268 Q CA 1.585 57.254 55.803 -0.223 0.000 0.855 268 Q CB -0.307 28.283 28.738 -0.245 0.000 0.918 268 Q HN 0.657 nan 8.270 nan 0.000 0.444 269 Y N -1.394 118.802 120.300 -0.173 0.000 2.352 269 Y HA -0.107 4.443 4.550 0.001 0.000 0.292 269 Y C 1.909 177.755 175.900 -0.091 0.000 1.136 269 Y CA 0.114 58.132 58.100 -0.136 0.000 1.227 269 Y CB 0.065 38.437 38.460 -0.146 0.000 0.991 269 Y HN 0.165 nan 8.280 nan 0.000 0.545 270 A N 0.032 122.914 122.820 0.104 0.000 2.218 270 A HA 0.043 4.363 4.320 0.000 0.000 0.209 270 A C 1.082 178.650 177.584 -0.028 0.000 1.168 270 A CA -0.188 51.945 52.037 0.159 0.000 0.804 270 A CB -0.122 19.027 19.000 0.247 0.000 0.834 270 A HN 0.061 nan 8.150 nan 0.000 0.482 271 R N 0.604 120.966 120.500 -0.229 0.000 2.811 271 R HA 0.183 4.524 4.340 0.000 0.000 0.265 271 R C -2.195 173.822 176.300 -0.473 0.000 1.026 271 R CA -0.969 54.753 56.100 -0.630 0.000 1.142 271 R CB -0.495 29.597 30.300 -0.346 0.000 1.027 271 R HN 0.213 nan 8.270 nan 0.000 0.465 272 P HA 0.171 nan 4.420 nan 0.000 0.318 272 P C -0.299 176.910 177.300 -0.151 0.000 1.309 272 P CA -0.295 62.656 63.100 -0.247 0.000 0.736 272 P CB 0.496 32.085 31.700 -0.184 0.000 1.440 273 K N 0.002 120.351 120.400 -0.086 0.000 2.240 273 K HA 0.298 4.619 4.320 0.000 0.000 0.237 273 K C -1.491 175.077 176.600 -0.052 0.000 1.027 273 K CA -1.953 54.295 56.287 -0.064 0.000 0.937 273 K CB -0.908 31.567 32.500 -0.042 0.000 1.171 273 K HN 0.250 nan 8.250 nan 0.000 0.479 274 P HA -0.128 nan 4.420 nan 0.000 0.215 274 P C 0.589 177.876 177.300 -0.021 0.000 1.157 274 P CA 1.161 64.241 63.100 -0.034 0.000 0.868 274 P CB -0.068 31.613 31.700 -0.031 0.000 0.788 275 G N 1.455 110.246 108.800 -0.014 0.000 2.916 275 G HA2 0.181 4.141 3.960 0.000 0.000 0.280 275 G HA3 0.181 4.141 3.960 0.000 0.000 0.280 275 G C 0.253 175.159 174.900 0.010 0.000 0.758 275 G CA -0.146 44.952 45.100 -0.002 0.000 1.993 275 G HN 0.351 nan 8.290 nan 0.000 0.564 276 S N 2.695 118.403 115.700 0.015 0.000 3.452 276 S HA -0.032 4.438 4.470 0.000 0.000 0.410 276 S C -0.639 174.003 174.600 0.072 0.000 1.076 276 S CA -0.442 57.786 58.200 0.046 0.000 1.538 276 S CB 0.540 63.775 63.200 0.058 0.000 1.006 276 S HN 0.395 nan 8.310 nan 0.000 0.576 277 P HA 0.037 nan 4.420 nan 0.000 0.202 277 P C 1.136 178.510 177.300 0.124 0.000 1.149 277 P CA 1.953 65.102 63.100 0.082 0.000 0.931 277 P CB -0.013 31.732 31.700 0.073 0.000 0.762 278 R N -0.911 119.693 120.500 0.173 0.000 3.151 278 R HA 0.599 4.939 4.340 0.000 0.000 0.231 278 R C -2.624 173.864 176.300 0.314 0.000 1.511 278 R CA -1.355 54.884 56.100 0.231 0.000 1.047 278 R CB -1.654 nan 30.300 nan 0.000 1.565 278 R HN 0.077 nan 8.270 nan 0.000 0.513 279 P HA 0.310 nan 4.420 nan 0.000 0.271 279 P C -1.449 175.953 177.300 0.170 0.000 1.220 279 P CA 0.112 63.334 63.100 0.203 0.000 0.768 279 P CB 0.162 31.978 31.700 0.193 0.000 0.848 280 F N 4.946 124.684 119.950 -0.355 0.000 2.477 280 F HA 0.595 5.122 4.527 0.000 0.000 0.335 280 F C -1.438 174.026 175.800 -0.561 0.000 1.130 280 F CA -0.796 57.117 58.000 -0.145 0.000 0.948 280 F CB 0.655 39.707 39.000 0.087 0.000 1.154 280 F HN 0.133 nan 8.300 nan 0.000 0.439 281 F N 5.542 125.045 119.950 -0.744 0.000 2.577 281 F HA 0.584 5.111 4.527 0.000 0.000 0.318 281 F C -0.835 174.684 175.800 -0.468 0.000 1.065 281 F CA -1.140 56.506 58.000 -0.590 0.000 0.929 281 F CB 1.557 40.255 39.000 -0.503 0.000 1.237 281 F HN 0.527 nan 8.300 nan 0.000 0.468 282 W N 2.661 123.958 121.300 -0.006 0.000 3.031 282 W HA 0.809 5.469 4.660 0.000 0.000 0.337 282 W C -2.044 174.676 176.519 0.335 0.000 1.187 282 W CA -1.315 56.123 57.345 0.154 0.000 1.166 282 W CB 1.895 31.492 29.460 0.228 0.000 1.437 282 W HN 0.654 nan 8.180 nan 0.000 0.551 283 M N 3.480 123.518 119.600 0.730 0.000 2.284 283 M HA 0.486 4.967 4.480 0.000 0.000 0.281 283 M C -2.694 173.906 176.300 0.501 0.000 1.083 283 M CA -0.423 55.214 55.300 0.562 0.000 0.965 283 M CB 2.606 35.483 32.600 0.461 0.000 1.717 283 M HN 0.496 nan 8.290 nan 0.000 0.479 284 F N 5.581 125.712 119.950 0.301 0.000 2.460 284 F HA 0.723 5.250 4.527 0.000 0.000 0.341 284 F C -1.678 174.264 175.800 0.237 0.000 1.130 284 F CA -0.451 57.490 58.000 -0.100 0.000 0.962 284 F CB 1.384 40.194 39.000 -0.316 0.000 1.171 284 F HN 0.305 nan 8.300 nan 0.000 0.436 285 V N 5.310 125.003 119.914 -0.368 0.000 2.581 285 V HA 0.358 4.478 4.120 0.000 0.000 0.303 285 V C -0.812 175.093 176.094 -0.314 0.000 1.041 285 V CA -0.838 61.376 62.300 -0.144 0.000 0.907 285 V CB 1.818 33.655 31.823 0.023 0.000 0.994 285 V HN 0.691 nan 8.190 nan 0.000 0.442 286 D N 3.154 123.525 120.400 -0.049 0.000 2.408 286 D HA 0.163 4.803 4.640 0.000 0.000 0.243 286 D C -0.391 175.897 176.300 -0.020 0.000 1.075 286 D CA -0.560 53.434 54.000 -0.010 0.000 0.832 286 D CB 1.645 42.605 40.800 0.267 0.000 1.162 286 D HN 0.548 nan 8.370 nan 0.000 0.515 287 N N 4.894 123.560 118.700 -0.055 0.000 3.259 287 N HA 0.093 4.833 4.740 0.000 0.000 0.308 287 N C 0.118 175.613 175.510 -0.025 0.000 1.334 287 N CA -0.192 52.832 53.050 -0.044 0.000 1.202 287 N CB -0.784 37.667 38.487 -0.060 0.000 1.485 287 N HN 0.526 nan 8.380 nan 0.000 0.549 288 L N -0.361 120.862 121.223 0.000 0.000 3.879 288 L HA -0.240 4.100 4.340 0.000 0.000 0.481 288 L C 0.439 177.314 176.870 0.007 0.000 1.232 288 L CA 0.094 54.943 54.840 0.014 0.000 0.736 288 L CB -1.574 40.487 42.059 0.003 0.000 1.511 288 L HN 0.277 nan 8.230 nan 0.000 0.830 289 V N 0.096 120.016 119.914 0.010 0.000 3.451 289 V HA 0.299 4.419 4.120 0.000 0.000 0.288 289 V C 0.849 176.951 176.094 0.013 0.000 1.502 289 V CA 0.170 62.466 62.300 -0.007 0.000 1.026 289 V CB 0.655 32.446 31.823 -0.054 0.000 0.840 289 V HN 0.323 nan 8.190 nan 0.000 0.437 290 L N 2.187 123.439 121.223 0.048 0.000 2.289 290 L HA 0.485 4.825 4.340 0.000 0.000 0.285 290 L C 0.309 177.216 176.870 0.062 0.000 1.049 290 L CA -0.438 54.435 54.840 0.055 0.000 0.804 290 L CB 1.342 43.455 42.059 0.091 0.000 1.195 290 L HN 0.268 nan 8.230 nan 0.000 0.428 291 N N 1.633 120.357 118.700 0.041 0.000 2.207 291 N HA -0.061 4.679 4.740 0.000 0.000 0.223 291 N C 0.861 176.409 175.510 0.062 0.000 1.339 291 N CA -0.072 53.004 53.050 0.043 0.000 0.889 291 N CB 0.335 38.840 38.487 0.030 0.000 1.128 291 N HN 0.530 nan 8.380 nan 0.000 0.456 292 K N -0.462 119.974 120.400 0.060 0.000 2.432 292 K HA 0.018 4.338 4.320 0.000 0.000 0.196 292 K C 0.401 177.043 176.600 0.070 0.000 1.038 292 K CA 1.039 57.371 56.287 0.075 0.000 0.986 292 K CB 0.132 32.671 32.500 0.065 0.000 0.782 292 K HN 0.324 nan 8.250 nan 0.000 0.485 293 E N 2.083 122.314 120.200 0.051 0.000 2.014 293 E HA -0.099 4.251 4.350 0.000 0.000 0.190 293 E C 1.337 177.955 176.600 0.030 0.000 0.980 293 E CA 1.529 57.955 56.400 0.042 0.000 0.807 293 E CB -0.298 29.422 29.700 0.033 0.000 0.770 293 E HN 0.328 nan 8.360 nan 0.000 0.451 294 D N 0.064 120.470 120.400 0.009 0.000 2.271 294 D HA -0.165 4.476 4.640 0.000 0.000 0.207 294 D C 1.477 177.758 176.300 -0.032 0.000 0.983 294 D CA 0.604 54.578 54.000 -0.045 0.000 0.878 294 D CB -0.037 40.735 40.800 -0.046 0.000 0.920 294 D HN 0.012 nan 8.370 nan 0.000 0.479 295 L N 0.309 121.567 121.223 0.059 0.000 2.095 295 L HA -0.074 4.266 4.340 0.000 0.000 0.204 295 L C 1.825 178.768 176.870 0.122 0.000 1.080 295 L CA 1.387 56.316 54.840 0.148 0.000 0.759 295 L CB -0.440 41.754 42.059 0.224 0.000 0.914 295 L HN -0.056 nan 8.230 nan 0.000 0.439 296 D N -0.868 119.589 120.400 0.095 0.000 2.117 296 D HA -0.157 4.483 4.640 0.000 0.000 0.197 296 D C 2.120 178.463 176.300 0.071 0.000 0.987 296 D CA 1.469 55.527 54.000 0.096 0.000 0.829 296 D CB 0.049 40.898 40.800 0.082 0.000 0.961 296 D HN 0.105 nan 8.370 nan 0.000 0.460 297 V N 1.355 121.285 119.914 0.026 0.000 2.220 297 V HA -0.252 3.869 4.120 0.000 0.000 0.246 297 V C 2.776 178.835 176.094 -0.059 0.000 1.049 297 V CA 2.133 64.440 62.300 0.010 0.000 1.003 297 V CB -1.350 30.403 31.823 -0.116 0.000 0.634 297 V HN 0.350 nan 8.190 nan 0.000 0.444 298 A N 0.138 122.810 122.820 -0.247 0.000 1.869 298 A HA -0.308 4.012 4.320 0.000 0.000 0.218 298 A C 2.474 179.783 177.584 -0.458 0.000 1.203 298 A CA 2.985 54.722 52.037 -0.500 0.000 0.638 298 A CB -1.130 17.412 19.000 -0.763 0.000 0.831 298 A HN 0.546 nan 8.150 nan 0.000 0.450 299 S N -0.895 114.679 115.700 -0.212 0.000 2.353 299 S HA -0.210 4.260 4.470 0.000 0.000 0.222 299 S C 2.063 176.713 174.600 0.084 0.000 1.035 299 S CA 1.579 59.828 58.200 0.081 0.000 1.025 299 S CB -0.412 62.990 63.200 0.337 0.000 0.902 299 S HN 0.666 nan 8.310 nan 0.000 0.440 300 R N -0.153 120.404 120.500 0.095 0.000 2.159 300 R HA -0.069 4.271 4.340 0.000 0.000 0.237 300 R C 1.741 178.069 176.300 0.046 0.000 1.131 300 R CA 1.231 57.386 56.100 0.090 0.000 0.982 300 R CB -0.288 30.080 30.300 0.112 0.000 0.868 300 R HN 0.336 nan 8.270 nan 0.000 0.453 301 F N -0.072 119.772 119.950 -0.176 0.000 2.270 301 F HA 0.092 4.619 4.527 0.001 0.000 0.295 301 F C 1.586 177.237 175.800 -0.249 0.000 1.087 301 F CA 0.815 58.634 58.000 -0.303 0.000 1.365 301 F CB 0.234 38.997 39.000 -0.395 0.000 1.056 301 F HN -0.042 nan 8.300 nan 0.000 0.506 302 L N -0.561 120.649 121.223 -0.021 0.000 2.592 302 L HA 0.095 4.435 4.340 0.000 0.000 0.227 302 L C -0.034 176.930 176.870 0.158 0.000 1.127 302 L CA 0.243 55.080 54.840 -0.006 0.000 0.884 302 L CB -0.528 41.525 42.059 -0.010 0.000 1.065 302 L HN 0.094 nan 8.230 nan 0.000 0.457 303 E N 1.294 121.570 120.200 0.126 0.000 2.271 303 E HA -0.218 4.132 4.350 0.000 0.000 0.223 303 E C -0.187 176.567 176.600 0.256 0.000 1.223 303 E CA 0.629 57.125 56.400 0.161 0.000 0.704 303 E CB -1.179 28.597 29.700 0.128 0.000 1.194 303 E HN 0.597 nan 8.360 nan 0.000 0.375 304 M N -2.400 117.386 119.600 0.309 0.000 2.813 304 M HA 0.283 4.764 4.480 0.000 0.000 0.266 304 M C -1.518 175.056 176.300 0.457 0.000 0.943 304 M CA -0.936 54.572 55.300 0.348 0.000 0.821 304 M CB 1.364 34.203 32.600 0.398 0.000 1.732 304 M HN -0.208 nan 8.290 nan 0.000 0.571 305 E N 3.188 123.561 120.200 0.288 0.000 2.390 305 E HA 0.511 4.861 4.350 0.000 0.000 0.261 305 E C -2.409 174.239 176.600 0.080 0.000 1.076 305 E CA -1.150 55.399 56.400 0.248 0.000 0.905 305 E CB 0.621 30.364 29.700 0.072 0.000 0.984 305 E HN 0.496 nan 8.360 nan 0.000 0.427 306 P HA 0.126 nan 4.420 nan 0.000 0.277 306 P C -0.558 176.457 177.300 -0.476 0.000 1.276 306 P CA -0.319 62.227 63.100 -0.924 0.000 0.788 306 P CB 0.676 31.650 31.700 -1.211 0.000 1.114 307 V N 0.056 119.721 119.914 -0.415 0.000 2.398 307 V HA 0.171 4.292 4.120 0.000 0.000 0.282 307 V C 0.109 176.198 176.094 -0.008 0.000 1.014 307 V CA -0.439 61.797 62.300 -0.108 0.000 0.838 307 V CB 0.871 32.656 31.823 -0.063 0.000 1.018 307 V HN 0.471 nan 8.190 nan 0.000 0.432 308 T N 6.664 121.297 114.554 0.133 0.000 2.779 308 T HA 0.517 4.867 4.350 0.000 0.000 0.296 308 T C 0.103 174.819 174.700 0.028 0.000 0.938 308 T CA 0.240 62.361 62.100 0.036 0.000 1.119 308 T CB 0.136 69.034 68.868 0.051 0.000 0.891 308 T HN 0.654 nan 8.240 nan 0.000 0.526 309 I N 2.116 122.670 120.570 -0.028 0.000 2.420 309 I HA 0.538 4.708 4.170 0.000 0.000 0.282 309 I C -2.914 173.146 176.117 -0.095 0.000 1.019 309 I CA -2.771 58.494 61.300 -0.058 0.000 1.130 309 I CB 1.497 39.459 38.000 -0.064 0.000 1.262 309 I HN 0.325 nan 8.210 nan 0.000 0.454 310 P HA 0.374 nan 4.420 nan 0.000 0.307 310 P C -1.040 176.173 177.300 -0.144 0.000 1.306 310 P CA -0.149 62.873 63.100 -0.129 0.000 0.742 310 P CB 0.499 32.111 31.700 -0.146 0.000 1.349 311 D N -0.963 119.364 120.400 -0.122 0.000 2.300 311 D HA 0.244 4.884 4.640 0.000 0.000 0.218 311 D C -1.637 174.620 176.300 -0.073 0.000 1.326 311 D CA -0.070 53.866 54.000 -0.106 0.000 0.942 311 D CB 0.530 41.280 40.800 -0.084 0.000 1.495 311 D HN -0.133 nan 8.370 nan 0.000 0.545 312 V N 3.163 123.031 119.914 -0.077 0.000 2.612 312 V HA 0.513 4.633 4.120 0.000 0.000 0.301 312 V C 0.498 176.619 176.094 0.044 0.000 1.046 312 V CA -0.349 61.930 62.300 -0.035 0.000 0.946 312 V CB 1.954 33.734 31.823 -0.071 0.000 1.003 312 V HN 0.728 nan 8.190 nan 0.000 0.459 313 H N 0.765 119.797 119.070 -0.063 0.000 3.640 313 H HA 0.309 4.865 4.556 0.000 0.000 0.240 313 H C 1.137 176.440 175.328 -0.041 0.000 1.003 313 H CA 1.171 57.188 56.048 -0.052 0.000 1.082 313 H CB 0.773 30.507 29.762 -0.047 0.000 1.327 313 H HN 0.894 nan 8.280 nan 0.000 0.692 314 G N -0.248 108.459 108.800 -0.154 0.000 2.308 314 G HA2 -0.216 3.744 3.960 0.000 0.000 0.221 314 G HA3 -0.216 3.744 3.960 0.000 0.000 0.221 314 G C 1.283 176.092 174.900 -0.152 0.000 1.032 314 G CA 0.002 44.986 45.100 -0.193 0.000 0.623 314 G HN 0.999 nan 8.290 nan 0.000 0.506 315 G N 0.016 108.725 108.800 -0.152 0.000 3.651 315 G HA2 0.677 4.637 3.960 0.000 0.000 0.279 315 G HA3 0.677 4.637 3.960 0.000 0.000 0.279 315 G C 0.250 175.248 174.900 0.164 0.000 1.024 315 G CA 1.439 46.559 45.100 0.033 0.000 0.813 315 G HN 1.895 nan 8.290 nan 0.000 0.518 322 R N 4.258 124.703 120.500 -0.092 0.000 2.428 322 R HA 0.813 5.154 4.340 0.000 0.000 0.294 322 R C -1.102 175.030 176.300 -0.281 0.000 1.000 322 R CA -0.547 55.414 56.100 -0.233 0.000 0.960 322 R CB 1.892 32.016 30.300 -0.293 0.000 1.076 322 R HN 0.479 nan 8.270 nan 0.000 0.475 323 V N 2.428 122.095 119.914 -0.413 0.000 2.709 323 V HA 0.451 4.571 4.120 0.000 0.000 0.308 323 V C -0.716 175.197 176.094 -0.301 0.000 1.062 323 V CA -0.940 61.229 62.300 -0.219 0.000 0.901 323 V CB 2.606 34.369 31.823 -0.099 0.000 1.003 323 V HN 0.631 nan 8.190 nan 0.000 0.425 324 W N 2.140 123.584 121.300 0.241 0.000 2.702 324 W HA 0.800 5.460 4.660 -0.000 0.000 0.331 324 W C 0.155 176.812 176.519 0.231 0.000 1.049 324 W CA -0.353 57.203 57.345 0.352 0.000 1.230 324 W CB 2.131 31.948 29.460 0.596 0.000 1.408 324 W HN 0.676 nan 8.180 nan 0.000 0.492 325 S N 0.621 116.343 115.700 0.038 0.000 2.688 325 S HA 0.059 4.529 4.470 0.000 0.000 0.269 325 S C -0.261 173.971 174.600 -0.612 0.000 1.060 325 S CA -0.537 57.215 58.200 -0.747 0.000 0.844 325 S CB 0.238 63.272 63.200 -0.276 0.000 1.095 325 S HN 0.637 nan 8.310 nan 0.000 0.466 326 N N 1.038 119.276 118.700 -0.769 0.000 2.214 326 N HA 0.287 5.028 4.740 0.000 0.000 0.214 326 N C -0.190 175.355 175.510 0.057 0.000 1.132 326 N CA -0.357 52.549 53.050 -0.240 0.000 0.856 326 N CB 0.030 38.401 38.487 -0.193 0.000 1.020 326 N HN 0.485 nan 8.380 nan 0.000 0.509 327 I N 2.299 122.883 120.570 0.023 0.000 2.505 327 I HA 0.139 4.310 4.170 0.000 0.000 0.287 327 I C -1.877 174.267 176.117 0.045 0.000 1.104 327 I CA -1.672 59.653 61.300 0.041 0.000 1.387 327 I CB 0.176 38.108 38.000 -0.113 0.000 1.404 327 I HN -0.107 nan 8.210 nan 0.000 0.528 328 P HA -0.233 nan 4.420 nan 0.000 0.270 328 P C 0.378 177.720 177.300 0.069 0.000 1.167 328 P CA 0.581 63.757 63.100 0.127 0.000 0.759 328 P CB 0.388 32.194 31.700 0.177 0.000 0.777 329 A N 1.984 124.846 122.820 0.072 0.000 2.715 329 A HA -0.251 4.069 4.320 0.000 0.000 0.301 329 A C 1.179 178.784 177.584 0.034 0.000 1.515 329 A CA 1.011 53.077 52.037 0.049 0.000 0.816 329 A CB -2.286 16.742 19.000 0.047 0.000 1.004 329 A HN 0.557 nan 8.150 nan 0.000 0.483 330 I N -1.395 119.192 120.570 0.028 0.000 3.226 330 I HA 0.044 4.214 4.170 0.000 0.000 0.277 330 I C 1.951 178.080 176.117 0.021 0.000 1.243 330 I CA 1.260 62.566 61.300 0.010 0.000 1.459 330 I CB -0.197 37.795 38.000 -0.013 0.000 1.093 330 I HN 0.459 nan 8.210 nan 0.000 0.453 331 R N -0.688 119.827 120.500 0.025 0.000 2.237 331 R HA 0.133 4.474 4.340 0.000 0.000 0.195 331 R C 1.985 178.311 176.300 0.045 0.000 0.956 331 R CA 0.942 57.053 56.100 0.018 0.000 1.029 331 R CB -0.122 30.180 30.300 0.002 0.000 0.972 331 R HN 0.424 nan 8.270 nan 0.000 0.493 332 S N 0.358 116.080 115.700 0.037 0.000 2.593 332 S HA 0.032 4.503 4.470 0.000 0.000 0.217 332 S C 1.526 176.138 174.600 0.021 0.000 0.966 332 S CA 0.141 58.353 58.200 0.020 0.000 0.914 332 S CB 0.164 63.371 63.200 0.010 0.000 0.776 332 S HN 0.151 nan 8.310 nan 0.000 0.523 333 R N 0.528 121.071 120.500 0.071 0.000 2.507 333 R HA 0.235 4.575 4.340 0.000 0.000 0.298 333 R C -0.247 176.181 176.300 0.212 0.000 0.999 333 R CA -0.332 55.843 56.100 0.125 0.000 1.082 333 R CB -0.013 30.358 30.300 0.118 0.000 1.246 333 R HN 0.509 nan 8.270 nan 0.000 0.553 334 H N -0.678 118.416 119.070 0.039 0.000 2.683 334 H HA 0.014 4.570 4.556 0.000 0.000 0.339 334 H C -1.131 174.226 175.328 0.048 0.000 1.081 334 H CA 0.203 56.287 56.048 0.060 0.000 1.432 334 H CB 0.489 30.250 29.762 -0.002 0.000 1.462 334 H HN 0.164 nan 8.280 nan 0.000 0.557 335 W N 5.367 126.322 121.300 -0.575 0.000 2.351 335 W HA 0.388 5.048 4.660 0.000 0.000 0.320 335 W C -0.349 175.847 176.519 -0.538 0.000 0.947 335 W CA -0.876 56.222 57.345 -0.412 0.000 1.565 335 W CB 0.491 29.810 29.460 -0.236 0.000 1.409 335 W HN 0.843 nan 8.180 nan 0.000 0.399 336 A N 3.647 126.227 122.820 -0.400 0.000 2.626 336 A HA 0.086 4.407 4.320 0.000 0.000 0.238 336 A C 0.567 178.118 177.584 -0.055 0.000 1.641 336 A CA 0.770 52.699 52.037 -0.180 0.000 1.449 336 A CB -0.354 18.619 19.000 -0.045 0.000 0.888 336 A HN 0.533 nan 8.150 nan 0.000 0.628 337 L N -0.649 120.586 121.223 0.020 0.000 2.919 337 L HA 0.229 4.569 4.340 0.000 0.000 0.169 337 L C 0.971 177.876 176.870 0.058 0.000 1.228 337 L CA 0.736 55.625 54.840 0.082 0.000 0.862 337 L CB -0.420 41.773 42.059 0.223 0.000 1.313 337 L HN 0.132 nan 8.230 nan 0.000 0.526 338 V N 1.859 121.807 119.914 0.058 0.000 2.780 338 V HA -0.025 4.095 4.120 0.000 0.000 0.301 338 V C 0.779 176.888 176.094 0.024 0.000 1.168 338 V CA 0.505 62.819 62.300 0.023 0.000 1.305 338 V CB -0.420 31.403 31.823 -0.001 0.000 0.858 338 V HN 0.585 nan 8.190 nan 0.000 0.502 339 S N 3.246 118.958 115.700 0.021 0.000 2.669 339 S HA 0.362 4.832 4.470 0.000 0.000 0.270 339 S C 0.762 175.377 174.600 0.025 0.000 1.225 339 S CA -0.132 58.083 58.200 0.025 0.000 0.991 339 S CB 1.786 64.999 63.200 0.022 0.000 0.987 339 S HN 0.732 nan 8.310 nan 0.000 0.552 340 E N 0.597 120.815 120.200 0.031 0.000 2.051 340 E HA -0.090 4.260 4.350 0.000 0.000 0.189 340 E C 1.881 178.496 176.600 0.026 0.000 0.979 340 E CA 1.604 58.024 56.400 0.033 0.000 0.803 340 E CB -0.464 29.261 29.700 0.042 0.000 0.761 340 E HN 0.847 nan 8.360 nan 0.000 0.451 341 E N 0.281 120.495 120.200 0.023 0.000 2.097 341 E HA -0.279 4.071 4.350 0.000 0.000 0.196 341 E C 1.760 178.368 176.600 0.014 0.000 1.000 341 E CA 1.645 58.056 56.400 0.018 0.000 0.804 341 E CB -0.040 29.670 29.700 0.017 0.000 0.740 341 E HN 0.400 nan 8.360 nan 0.000 0.454 342 E N 0.072 120.279 120.200 0.012 0.000 2.072 342 E HA -0.176 4.174 4.350 0.000 0.000 0.191 342 E C 2.134 178.737 176.600 0.005 0.000 0.985 342 E CA 0.697 57.101 56.400 0.006 0.000 0.801 342 E CB -0.088 29.614 29.700 0.004 0.000 0.750 342 E HN 0.176 nan 8.360 nan 0.000 0.452 343 L N 0.914 122.141 121.223 0.007 0.000 2.131 343 L HA -0.135 4.205 4.340 0.000 0.000 0.210 343 L C 2.110 178.985 176.870 0.009 0.000 1.092 343 L CA 1.605 56.449 54.840 0.006 0.000 0.759 343 L CB -0.339 41.726 42.059 0.011 0.000 0.903 343 L HN -0.044 nan 8.230 nan 0.000 0.435 344 S N -1.029 114.679 115.700 0.013 0.000 2.406 344 S HA -0.092 4.378 4.470 0.000 0.000 0.228 344 S C 1.748 176.353 174.600 0.009 0.000 1.020 344 S CA 0.908 59.117 58.200 0.014 0.000 0.965 344 S CB -0.265 62.946 63.200 0.018 0.000 0.798 344 S HN 0.362 nan 8.310 nan 0.000 0.488 345 L N 1.742 122.968 121.223 0.006 0.000 2.141 345 L HA 0.135 4.475 4.340 0.000 0.000 0.209 345 L C 1.908 178.778 176.870 0.000 0.000 1.094 345 L CA 1.268 56.110 54.840 0.003 0.000 0.763 345 L CB -0.523 41.538 42.059 0.003 0.000 0.908 345 L HN 0.305 nan 8.230 nan 0.000 0.437 346 L N -1.050 120.173 121.223 -0.001 0.000 2.046 346 L HA -0.165 4.175 4.340 0.000 0.000 0.208 346 L C 2.386 179.254 176.870 -0.004 0.000 1.077 346 L CA 1.532 56.369 54.840 -0.004 0.000 0.747 346 L CB -0.329 41.726 42.059 -0.007 0.000 0.896 346 L HN 0.333 nan 8.230 nan 0.000 0.432 347 A N -0.977 121.842 122.820 -0.002 0.000 1.898 347 A HA -0.242 4.079 4.320 0.000 0.000 0.214 347 A C 2.207 179.790 177.584 -0.002 0.000 1.183 347 A CA 1.379 53.414 52.037 -0.003 0.000 0.622 347 A CB -0.586 18.414 19.000 0.000 0.000 0.824 347 A HN 0.610 nan 8.150 nan 0.000 0.444 348 Q N -0.174 119.626 119.800 0.001 0.000 2.170 348 Q HA -0.222 4.118 4.340 0.000 0.000 0.203 348 Q C 1.171 177.170 176.000 -0.001 0.000 0.976 348 Q CA 1.912 57.716 55.803 0.001 0.000 0.858 348 Q CB -0.155 28.585 28.738 0.003 0.000 0.907 348 Q HN 0.692 nan 8.270 nan 0.000 0.433 349 N N -0.382 118.317 118.700 -0.002 0.000 2.446 349 N HA -0.033 4.708 4.740 0.000 0.000 0.179 349 N C 0.883 176.391 175.510 -0.004 0.000 1.054 349 N CA 0.493 53.541 53.050 -0.002 0.000 0.905 349 N CB 0.305 38.791 38.487 -0.003 0.000 0.973 349 N HN 0.063 nan 8.380 nan 0.000 0.448 350 K N 0.478 120.876 120.400 -0.005 0.000 2.400 350 K HA 0.117 4.438 4.320 0.000 0.000 0.194 350 K C 1.281 177.877 176.600 -0.007 0.000 1.033 350 K CA 0.493 56.776 56.287 -0.007 0.000 1.021 350 K CB 0.258 32.752 32.500 -0.009 0.000 0.808 350 K HN 0.434 nan 8.250 nan 0.000 0.505 351 Q N -0.041 119.755 119.800 -0.006 0.000 2.250 351 Q HA 0.072 4.412 4.340 0.000 0.000 0.200 351 Q C 0.211 176.208 176.000 -0.005 0.000 0.941 351 Q CA 0.531 56.330 55.803 -0.006 0.000 0.872 351 Q CB 0.358 29.093 28.738 -0.005 0.000 0.965 351 Q HN -0.032 nan 8.270 nan 0.000 0.480 352 S N 1.536 117.233 115.700 -0.004 0.000 3.681 352 S HA 0.319 4.790 4.470 0.000 0.000 0.203 352 S C -0.549 174.050 174.600 -0.003 0.000 1.408 352 S CA -0.373 57.825 58.200 -0.003 0.000 0.942 352 S CB 0.039 63.237 63.200 -0.002 0.000 1.437 352 S HN 0.348 nan 8.310 nan 0.000 0.482 362 K N 1.460 121.824 120.400 -0.060 0.000 2.207 362 K HA -0.184 4.137 4.320 0.000 0.000 0.208 362 K C 1.871 178.416 176.600 -0.091 0.000 1.046 362 K CA 1.522 57.766 56.287 -0.071 0.000 0.929 362 K CB -0.244 32.214 32.500 -0.072 0.000 0.720 362 K HN 0.197 nan 8.250 nan 0.000 0.463 363 L N 0.665 121.831 121.223 -0.095 0.000 1.961 363 L HA -0.164 4.176 4.340 0.000 0.000 0.210 363 L C 2.720 179.504 176.870 -0.144 0.000 1.072 363 L CA 1.821 56.595 54.840 -0.111 0.000 0.749 363 L CB -1.771 40.229 42.059 -0.098 0.000 0.889 363 L HN 0.289 nan 8.230 nan 0.000 0.432 364 V N -2.329 117.482 119.914 -0.171 0.000 2.719 364 V HA -0.118 4.002 4.120 0.000 0.000 0.252 364 V C 2.499 178.341 176.094 -0.420 0.000 1.065 364 V CA 1.283 63.405 62.300 -0.296 0.000 1.086 364 V CB -0.914 30.727 31.823 -0.304 0.000 0.700 364 V HN 0.428 nan 8.190 nan 0.000 0.467 365 K N 1.264 121.521 120.400 -0.240 0.000 2.189 365 K HA -0.255 4.066 4.320 0.000 0.000 0.207 365 K C 1.524 178.046 176.600 -0.131 0.000 1.046 365 K CA 2.181 58.388 56.287 -0.134 0.000 0.928 365 K CB -0.252 32.218 32.500 -0.050 0.000 0.720 365 K HN 0.606 nan 8.250 nan 0.000 0.458 366 N N -0.110 118.498 118.700 -0.155 0.000 2.383 366 N HA -0.007 4.734 4.740 0.000 0.000 0.192 366 N C 0.807 176.241 175.510 -0.128 0.000 1.141 366 N CA 0.353 53.340 53.050 -0.104 0.000 0.851 366 N CB 0.110 38.548 38.487 -0.081 0.000 0.976 366 N HN 0.247 nan 8.380 nan 0.000 0.465 367 C N -0.686 118.448 119.300 -0.276 0.000 2.673 367 C HA 0.237 4.697 4.460 0.000 0.000 0.264 367 C C 1.975 176.854 174.990 -0.186 0.000 1.304 367 C CA -0.319 58.535 59.018 -0.274 0.000 1.727 367 C CB -1.404 26.101 27.740 -0.393 0.000 1.932 367 C HN 0.358 nan 8.230 nan 0.000 0.563 368 F N 0.507 120.467 119.950 0.017 0.000 2.780 368 F HA 0.093 4.621 4.527 0.000 0.000 0.299 368 F C 2.074 177.986 175.800 0.187 0.000 1.146 368 F CA 0.112 58.172 58.000 0.100 0.000 1.428 368 F CB -0.323 38.819 39.000 0.237 0.000 1.115 368 F HN 0.146 nan 8.300 nan 0.000 0.583 369 L N 0.735 122.095 121.223 0.230 0.000 1.990 369 L HA -0.201 4.139 4.340 0.000 0.000 0.213 369 L C -0.481 176.475 176.870 0.143 0.000 1.072 369 L CA 1.688 56.623 54.840 0.158 0.000 0.755 369 L CB -1.985 40.102 42.059 0.046 0.000 0.889 369 L HN 0.033 nan 8.230 nan 0.000 0.432 370 P HA -0.152 nan 4.420 nan 0.000 0.226 370 P C 1.668 178.985 177.300 0.028 0.000 1.146 370 P CA 1.146 64.275 63.100 0.047 0.000 0.773 370 P CB 0.050 31.756 31.700 0.010 0.000 0.772 371 L N -1.558 119.638 121.223 -0.044 0.000 2.313 371 L HA -0.032 4.309 4.340 0.000 0.000 0.214 371 L C 2.496 179.298 176.870 -0.114 0.000 1.119 371 L CA 0.652 55.314 54.840 -0.296 0.000 0.809 371 L CB -0.362 41.415 42.059 -0.471 0.000 0.933 371 L HN -0.141 nan 8.230 nan 0.000 0.449 372 R N 0.848 121.480 120.500 0.220 0.000 2.152 372 R HA -0.214 4.126 4.340 0.000 0.000 0.232 372 R C 1.923 178.257 176.300 0.058 0.000 1.117 372 R CA 1.183 57.452 56.100 0.282 0.000 0.981 372 R CB -0.107 30.302 30.300 0.183 0.000 0.870 372 R HN 0.163 nan 8.270 nan 0.000 0.451 373 E N -1.550 118.643 120.200 -0.012 0.000 2.511 373 E HA -0.081 4.269 4.350 0.000 0.000 0.196 373 E C 0.217 176.541 176.600 -0.461 0.000 1.066 373 E CA 0.814 57.082 56.400 -0.219 0.000 0.871 373 E CB 0.134 29.658 29.700 -0.294 0.000 0.863 373 E HN 0.508 nan 8.360 nan 0.000 0.520 374 Y N -2.344 117.749 120.300 -0.344 0.000 2.512 374 Y HA 0.345 4.895 4.550 0.001 0.000 0.268 374 Y C 0.175 175.813 175.900 -0.438 0.000 1.102 374 Y CA -0.304 57.497 58.100 -0.497 0.000 1.261 374 Y CB 0.520 38.465 38.460 -0.858 0.000 1.250 374 Y HN -0.145 nan 8.280 nan 0.000 0.506 375 F N 0.294 120.252 119.950 0.013 0.000 2.618 375 F HA 0.419 4.947 4.527 0.000 0.000 0.332 375 F C 0.315 176.116 175.800 0.001 0.000 1.061 375 F CA -1.765 56.216 58.000 -0.032 0.000 0.974 375 F CB 1.183 40.090 39.000 -0.155 0.000 1.310 375 F HN -0.480 nan 8.300 nan 0.000 0.491 376 K N 0.964 121.489 120.400 0.208 0.000 2.436 376 K HA 0.016 4.336 4.320 0.000 0.000 0.275 376 K C -1.466 174.993 176.600 -0.234 0.000 0.999 376 K CA -0.051 56.181 56.287 -0.093 0.000 0.980 376 K CB 0.440 32.800 32.500 -0.232 0.000 0.919 376 K HN 0.538 nan 8.250 nan 0.000 0.484 377 Y N 4.646 124.662 120.300 -0.473 0.000 2.360 377 Y HA 0.388 4.938 4.550 0.000 0.000 0.337 377 Y C -1.575 173.955 175.900 -0.617 0.000 1.039 377 Y CA -1.190 56.713 58.100 -0.328 0.000 1.109 377 Y CB 0.709 39.114 38.460 -0.091 0.000 1.201 377 Y HN 0.402 nan 8.280 nan 0.000 0.458 378 F N 4.451 124.122 119.950 -0.465 0.000 2.460 378 F HA 0.475 5.002 4.527 0.000 0.000 0.341 378 F C 0.603 176.011 175.800 -0.654 0.000 1.130 378 F CA -0.789 56.938 58.000 -0.455 0.000 0.962 378 F CB 1.250 40.147 39.000 -0.172 0.000 1.171 378 F HN 0.725 nan 8.300 nan 0.000 0.436 379 S N 0.000 115.423 115.700 -0.462 0.000 2.498 379 S HA 0.000 4.470 4.470 0.000 0.000 0.327 379 S CA 0.000 58.019 58.200 -0.302 0.000 1.107 379 S CB 0.000 63.135 63.200 -0.108 0.000 0.593 379 S HN 0.000 nan 8.310 nan 0.000 0.517