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 3ncf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLPPGKPEIF KcRSPNKETF TcWWRPGTDG GLPTNYSLTY HREGETLMHE DATA SEQUENCE cPDYITGGPN ScHFGKQYTS MWRTYIMMVN ATNQMGSSFS DELYVDVTYI DATA SEQUENCE VQPDPPLELA VEVKQPEDRK PYLWIKWSPP TLIDLKTGWF TLLYEIRLKP DATA SEQUENCE EKAAEWEIHF AGQQTEFKIL SLHPGQKYLV QVRCKPDAGY WSAWSPATFI DATA SEQUENCE QIPSDF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 L N 3.466 124.683 121.223 -0.009 0.000 2.317 2 L HA 0.786 5.129 4.340 0.005 0.000 0.281 2 L C -2.262 174.599 176.870 -0.015 0.000 1.024 2 L CA -1.616 53.219 54.840 -0.008 0.000 0.810 2 L CB 1.406 43.464 42.059 -0.003 0.000 1.240 2 L HN 0.060 nan 8.230 nan 0.000 0.427 3 P HA 0.353 nan 4.420 nan 0.000 0.276 3 P C -2.818 174.466 177.300 -0.025 0.000 1.261 3 P CA -1.914 61.170 63.100 -0.027 0.000 0.800 3 P CB -0.023 31.666 31.700 -0.020 0.000 1.066 4 P HA 0.116 nan 4.420 nan 0.000 0.269 4 P C 0.509 177.807 177.300 -0.004 0.000 1.209 4 P CA 0.376 63.454 63.100 -0.036 0.000 0.776 4 P CB 0.035 31.683 31.700 -0.086 0.000 0.876 5 G N 1.662 110.475 108.800 0.022 0.000 2.636 5 G HA2 0.100 4.063 3.960 0.005 0.000 0.246 5 G HA3 0.100 4.063 3.960 0.005 0.000 0.246 5 G C -0.423 174.512 174.900 0.060 0.000 1.216 5 G CA -0.461 44.665 45.100 0.044 0.000 0.854 5 G HN 0.434 nan 8.290 nan 0.000 0.572 6 K N 1.876 122.319 120.400 0.071 0.000 2.419 6 K HA 0.128 4.451 4.320 0.005 0.000 0.282 6 K C -1.826 174.844 176.600 0.117 0.000 1.056 6 K CA -0.860 55.481 56.287 0.089 0.000 1.035 6 K CB 0.484 33.039 32.500 0.093 0.000 0.921 6 K HN 0.202 nan 8.250 nan 0.000 0.472 7 P HA 0.129 nan 4.420 nan 0.000 0.276 7 P C -1.317 176.094 177.300 0.186 0.000 1.252 7 P CA -0.340 62.874 63.100 0.190 0.000 0.802 7 P CB 0.935 32.752 31.700 0.196 0.000 1.035 8 E N 0.699 121.052 120.200 0.254 0.000 2.263 8 E HA 0.366 4.719 4.350 0.005 0.000 0.268 8 E C -0.760 176.067 176.600 0.378 0.000 0.884 8 E CA -0.712 55.846 56.400 0.264 0.000 0.766 8 E CB 1.249 31.093 29.700 0.240 0.000 1.196 8 E HN 0.317 nan 8.360 nan 0.000 0.416 9 I N 6.346 127.099 120.570 0.304 0.000 2.421 9 I HA 0.084 4.257 4.170 0.005 0.000 0.291 9 I C 0.547 176.822 176.117 0.264 0.000 1.089 9 I CA 0.006 61.485 61.300 0.298 0.000 1.354 9 I CB -0.001 38.120 38.000 0.202 0.000 1.413 9 I HN 0.561 nan 8.210 nan 0.000 0.513 10 F N 4.510 124.586 119.950 0.209 0.000 2.682 10 F HA 0.495 5.024 4.527 0.004 0.000 0.308 10 F C 0.299 176.184 175.800 0.141 0.000 1.093 10 F CA -0.551 57.536 58.000 0.145 0.000 1.244 10 F CB 0.197 39.263 39.000 0.109 0.000 1.052 10 F HN 0.255 nan 8.300 nan 0.000 0.573 11 K N 0.589 120.772 120.400 -0.360 0.000 2.569 11 K HA 0.534 4.857 4.320 0.005 0.000 0.259 11 K C -2.180 174.462 176.600 0.070 0.000 0.932 11 K CA -0.469 55.737 56.287 -0.135 0.000 0.833 11 K CB 1.739 34.076 32.500 -0.272 0.000 1.340 11 K HN 0.152 nan 8.250 nan 0.000 0.429 12 c N 2.728 121.394 118.600 0.110 0.000 2.498 12 c HA 0.752 5.325 4.570 0.005 0.000 0.316 12 c C -0.920 173.279 174.090 0.182 0.000 1.209 12 c CA -0.666 55.745 56.329 0.137 0.000 1.518 12 c CB 1.205 43.749 42.510 0.056 0.000 2.147 12 c HN 1.033 nan 8.230 nan 0.000 0.483 13 R N 1.083 121.737 120.500 0.256 0.000 2.739 13 R HA 0.784 5.127 4.340 0.005 0.000 0.271 13 R C -1.375 175.049 176.300 0.207 0.000 1.010 13 R CA -0.161 56.068 56.100 0.214 0.000 0.897 13 R CB 1.465 31.908 30.300 0.239 0.000 1.236 13 R HN 0.569 nan 8.270 nan 0.000 0.466 14 S N 1.779 117.567 115.700 0.145 0.000 2.605 14 S HA 0.469 4.942 4.470 0.005 0.000 0.308 14 S C -2.033 172.654 174.600 0.144 0.000 1.113 14 S CA -1.830 56.460 58.200 0.149 0.000 1.049 14 S CB 1.754 64.991 63.200 0.062 0.000 1.001 14 S HN 0.684 nan 8.310 nan 0.000 0.480 15 P HA 0.132 nan 4.420 nan 0.000 0.240 15 P C 0.092 177.428 177.300 0.061 0.000 1.190 15 P CA 0.619 63.778 63.100 0.098 0.000 0.781 15 P CB -0.046 31.701 31.700 0.078 0.000 0.931 16 N N -1.677 117.104 118.700 0.135 0.000 2.036 16 N HA 0.024 4.767 4.740 0.005 0.000 0.224 16 N C 0.094 175.855 175.510 0.419 0.000 1.381 16 N CA -0.275 52.854 53.050 0.132 0.000 0.746 16 N CB -0.503 37.986 38.487 0.002 0.000 1.213 16 N HN -0.183 nan 8.380 nan 0.000 0.524 17 K N 0.145 120.740 120.400 0.325 0.000 3.129 17 K HA -0.191 4.132 4.320 0.005 0.000 0.273 17 K C -0.352 176.501 176.600 0.421 0.000 1.123 17 K CA 1.476 57.919 56.287 0.260 0.000 0.800 17 K CB -0.986 31.576 32.500 0.104 0.000 1.238 17 K HN 0.611 nan 8.250 nan 0.000 0.492 18 E N -1.291 119.077 120.200 0.281 0.000 2.555 18 E HA 0.007 4.360 4.350 0.005 0.000 0.209 18 E C 0.420 177.103 176.600 0.140 0.000 0.847 18 E CA 0.699 57.212 56.400 0.189 0.000 1.438 18 E CB 1.067 30.843 29.700 0.127 0.000 1.420 18 E HN 0.432 nan 8.360 nan 0.000 0.755 19 T N -0.714 113.935 114.554 0.157 0.000 2.865 19 T HA 0.695 5.048 4.350 0.005 0.000 0.294 19 T C -0.846 173.986 174.700 0.220 0.000 1.119 19 T CA -0.927 61.245 62.100 0.120 0.000 1.007 19 T CB 1.876 70.801 68.868 0.096 0.000 1.225 19 T HN 0.132 nan 8.240 nan 0.000 0.515 20 F N -1.643 118.236 119.950 -0.119 0.000 2.713 20 F HA 0.814 5.344 4.527 0.005 0.000 0.311 20 F C -1.388 174.355 175.800 -0.094 0.000 1.141 20 F CA -0.973 56.960 58.000 -0.112 0.000 0.939 20 F CB 1.443 40.309 39.000 -0.223 0.000 1.325 20 F HN 0.723 nan 8.300 nan 0.000 0.453 21 T N 1.187 115.696 114.554 -0.075 0.000 2.900 21 T HA 0.622 4.975 4.350 0.005 0.000 0.295 21 T C -1.472 172.862 174.700 -0.609 0.000 1.044 21 T CA -0.531 61.298 62.100 -0.452 0.000 0.995 21 T CB 1.574 70.091 68.868 -0.585 0.000 1.072 21 T HN 0.881 nan 8.240 nan 0.000 0.473 22 c N 2.187 120.366 118.600 -0.701 0.000 2.707 22 c HA 0.744 5.317 4.570 0.005 0.000 0.313 22 c C -1.011 172.658 174.090 -0.703 0.000 1.209 22 c CA -0.903 55.161 56.329 -0.442 0.000 1.635 22 c CB 1.274 43.756 42.510 -0.047 0.000 2.206 22 c HN 0.790 nan 8.230 nan 0.000 0.485 23 W N 1.931 123.072 121.300 -0.266 0.000 2.785 23 W HA 0.510 5.173 4.660 0.005 0.000 0.333 23 W C -0.882 175.445 176.519 -0.319 0.000 1.062 23 W CA -0.433 56.641 57.345 -0.452 0.000 1.233 23 W CB 1.589 30.642 29.460 -0.677 0.000 1.413 23 W HN 0.964 nan 8.180 nan 0.000 0.489 24 W N 2.207 123.565 121.300 0.097 0.000 2.850 24 W HA 0.804 5.470 4.660 0.009 0.000 0.349 24 W C -0.877 175.855 176.519 0.355 0.000 1.133 24 W CA -1.699 55.767 57.345 0.201 0.000 1.117 24 W CB 0.658 30.136 29.460 0.030 0.000 1.442 24 W HN 0.381 nan 8.180 nan 0.000 0.575 25 R N 1.371 122.240 120.500 0.615 0.000 2.686 25 R HA 0.684 5.027 4.340 0.005 0.000 0.283 25 R C -2.768 173.745 176.300 0.355 0.000 0.978 25 R CA -2.037 54.274 56.100 0.352 0.000 0.897 25 R CB 1.992 32.364 30.300 0.119 0.000 1.192 25 R HN 0.250 nan 8.270 nan 0.000 0.457 26 P HA 0.101 nan 4.420 nan 0.000 0.274 26 P C -0.209 177.209 177.300 0.196 0.000 1.237 26 P CA -0.163 63.133 63.100 0.327 0.000 0.793 26 P CB 0.839 32.733 31.700 0.323 0.000 0.977 27 G N 1.111 110.009 108.800 0.164 0.000 2.349 27 G HA2 0.394 4.358 3.960 0.005 0.000 0.281 27 G HA3 0.394 4.358 3.960 0.005 0.000 0.281 27 G C 0.394 175.342 174.900 0.081 0.000 1.182 27 G CA -0.172 44.992 45.100 0.106 0.000 0.899 27 G HN 0.599 nan 8.290 nan 0.000 0.455 28 T N -0.001 114.590 114.554 0.060 0.000 2.828 28 T HA 0.365 4.719 4.350 0.005 0.000 0.290 28 T C 0.150 174.872 174.700 0.037 0.000 1.019 28 T CA 0.110 62.237 62.100 0.044 0.000 1.031 28 T CB 0.917 69.803 68.868 0.031 0.000 1.001 28 T HN 0.576 nan 8.240 nan 0.000 0.531 29 D N -1.016 119.401 120.400 0.029 0.000 2.914 29 D HA 0.035 4.678 4.640 0.005 0.000 0.226 29 D C 0.120 176.435 176.300 0.026 0.000 1.112 29 D CA 1.541 55.556 54.000 0.025 0.000 0.778 29 D CB -1.501 39.314 40.800 0.026 0.000 1.095 29 D HN 1.075 nan 8.370 nan 0.000 0.436 30 G N -1.699 107.116 108.800 0.025 0.000 2.645 30 G HA2 0.686 4.649 3.960 0.005 0.000 0.292 30 G HA3 0.686 4.649 3.960 0.005 0.000 0.292 30 G C 0.271 175.177 174.900 0.010 0.000 1.415 30 G CA -0.236 44.874 45.100 0.017 0.000 0.785 30 G HN 0.383 nan 8.290 nan 0.000 0.483 31 G N -1.223 107.576 108.800 -0.001 0.000 2.667 31 G HA2 0.482 4.445 3.960 0.005 0.000 0.250 31 G HA3 0.482 4.445 3.960 0.005 0.000 0.250 31 G C -0.074 174.819 174.900 -0.013 0.000 1.212 31 G CA -0.394 44.701 45.100 -0.008 0.000 0.874 31 G HN 0.846 nan 8.290 nan 0.000 0.561 32 L N 1.593 122.807 121.223 -0.015 0.000 2.513 32 L HA 0.270 4.613 4.340 0.005 0.000 0.272 32 L C -1.776 175.056 176.870 -0.063 0.000 1.187 32 L CA -0.939 53.890 54.840 -0.019 0.000 0.895 32 L CB 0.494 42.545 42.059 -0.012 0.000 1.147 32 L HN 0.208 nan 8.230 nan 0.000 0.483 33 P HA 0.241 nan 4.420 nan 0.000 0.275 33 P C -0.068 177.106 177.300 -0.211 0.000 1.227 33 P CA -0.217 62.734 63.100 -0.248 0.000 0.781 33 P CB 0.753 32.160 31.700 -0.489 0.000 0.906 34 T N -2.027 112.398 114.554 -0.216 0.000 3.010 34 T HA 0.288 4.641 4.350 0.005 0.000 0.257 34 T C 0.344 174.941 174.700 -0.172 0.000 1.020 34 T CA 0.005 62.018 62.100 -0.145 0.000 0.938 34 T CB -0.328 68.483 68.868 -0.095 0.000 1.049 34 T HN 0.299 nan 8.240 nan 0.000 0.522 35 N N -0.389 118.133 118.700 -0.298 0.000 2.598 35 N HA 0.565 5.308 4.740 0.005 0.000 0.263 35 N C -2.341 172.898 175.510 -0.453 0.000 1.254 35 N CA -0.635 52.251 53.050 -0.274 0.000 0.863 35 N CB 1.776 40.156 38.487 -0.179 0.000 1.586 35 N HN 0.116 nan 8.380 nan 0.000 0.491 36 Y N -0.241 119.985 120.300 -0.123 0.000 2.545 36 Y HA 0.695 5.251 4.550 0.010 0.000 0.348 36 Y C -0.394 175.358 175.900 -0.246 0.000 1.002 36 Y CA -0.648 57.336 58.100 -0.194 0.000 1.039 36 Y CB 2.587 40.992 38.460 -0.091 0.000 1.271 36 Y HN 0.321 nan 8.280 nan 0.000 0.467 37 S N 2.491 118.157 115.700 -0.056 0.000 2.677 37 S HA 0.514 4.987 4.470 0.005 0.000 0.283 37 S C -1.721 172.869 174.600 -0.016 0.000 1.159 37 S CA -0.573 57.634 58.200 0.012 0.000 1.001 37 S CB 0.602 63.803 63.200 0.003 0.000 1.032 37 S HN 0.612 nan 8.310 nan 0.000 0.487 38 L N 5.650 126.942 121.223 0.114 0.000 2.272 38 L HA 0.747 5.090 4.340 0.005 0.000 0.289 38 L C -0.023 176.943 176.870 0.160 0.000 1.032 38 L CA 0.023 54.876 54.840 0.022 0.000 0.810 38 L CB 1.237 43.274 42.059 -0.037 0.000 1.205 38 L HN 0.732 nan 8.230 nan 0.000 0.422 39 T N 1.223 115.891 114.554 0.190 0.000 2.908 39 T HA 0.708 5.061 4.350 0.005 0.000 0.290 39 T C -0.798 174.109 174.700 0.344 0.000 1.034 39 T CA -0.572 61.671 62.100 0.240 0.000 1.010 39 T CB 1.719 70.681 68.868 0.157 0.000 1.068 39 T HN 0.575 nan 8.240 nan 0.000 0.481 40 Y N -0.879 119.540 120.300 0.198 0.000 2.638 40 Y HA 0.804 5.357 4.550 0.005 0.000 0.335 40 Y C -0.856 175.191 175.900 0.244 0.000 1.155 40 Y CA -1.532 56.676 58.100 0.181 0.000 1.046 40 Y CB 0.781 39.385 38.460 0.240 0.000 1.303 40 Y HN 1.166 nan 8.280 nan 0.000 0.460 41 H N -1.063 118.120 119.070 0.188 0.000 2.946 41 H HA 0.816 5.375 4.556 0.005 0.000 0.365 41 H C -1.021 174.402 175.328 0.158 0.000 1.197 41 H CA -1.403 54.703 56.048 0.096 0.000 1.131 41 H CB 1.483 31.241 29.762 -0.007 0.000 1.849 41 H HN 0.682 nan 8.280 nan 0.000 0.555 42 R N 0.735 121.317 120.500 0.136 0.000 2.573 42 R HA 0.179 4.523 4.340 0.005 0.000 0.272 42 R C -0.215 176.125 176.300 0.066 0.000 1.009 42 R CA -0.853 55.219 56.100 -0.047 0.000 1.059 42 R CB 0.893 31.124 30.300 -0.115 0.000 1.112 42 R HN 0.963 nan 8.270 nan 0.000 0.517 43 E N 0.459 120.668 120.200 0.014 0.000 2.417 43 E HA 0.075 4.428 4.350 0.005 0.000 0.261 43 E C 0.286 176.926 176.600 0.067 0.000 1.000 43 E CA 0.627 57.070 56.400 0.072 0.000 0.919 43 E CB 0.128 29.865 29.700 0.062 0.000 0.955 43 E HN 0.774 nan 8.360 nan 0.000 0.455 44 G N 3.458 112.307 108.800 0.082 0.000 2.198 44 G HA2 -0.286 3.677 3.960 0.005 0.000 0.257 44 G HA3 -0.286 3.677 3.960 0.005 0.000 0.257 44 G C -0.331 174.602 174.900 0.057 0.000 1.042 44 G CA 0.539 45.675 45.100 0.060 0.000 0.791 44 G HN 0.626 nan 8.290 nan 0.000 0.502 45 E N -1.557 118.688 120.200 0.074 0.000 2.393 45 E HA 0.568 4.921 4.350 0.005 0.000 0.273 45 E C 0.896 177.516 176.600 0.033 0.000 0.918 45 E CA -0.241 56.194 56.400 0.060 0.000 0.773 45 E CB 1.317 31.071 29.700 0.090 0.000 1.275 45 E HN 0.244 nan 8.360 nan 0.000 0.451 46 T N -1.553 112.989 114.554 -0.019 0.000 3.023 46 T HA 0.259 4.612 4.350 0.005 0.000 0.253 46 T C 0.954 175.575 174.700 -0.132 0.000 1.038 46 T CA -0.363 61.683 62.100 -0.089 0.000 0.962 46 T CB 0.096 68.911 68.868 -0.088 0.000 1.018 46 T HN 0.217 nan 8.240 nan 0.000 0.521 47 L N 2.032 123.186 121.223 -0.114 0.000 2.559 47 L HA 0.186 4.529 4.340 0.005 0.000 0.282 47 L C 0.560 177.225 176.870 -0.340 0.000 1.232 47 L CA 0.276 54.971 54.840 -0.243 0.000 0.885 47 L CB 0.340 42.230 42.059 -0.283 0.000 1.131 47 L HN 0.310 nan 8.230 nan 0.000 0.498 48 M N 4.024 123.399 119.600 -0.376 0.000 2.238 48 M HA 0.328 4.812 4.480 0.005 0.000 0.350 48 M C -0.600 175.382 176.300 -0.530 0.000 1.138 48 M CA -0.414 54.694 55.300 -0.320 0.000 1.040 48 M CB 0.884 33.385 32.600 -0.166 0.000 1.639 48 M HN 0.542 nan 8.290 nan 0.000 0.451 49 H N 1.489 120.357 119.070 -0.336 0.000 2.710 49 H HA 0.371 4.930 4.556 0.006 0.000 0.361 49 H C -1.290 173.887 175.328 -0.252 0.000 1.175 49 H CA -0.692 55.133 56.048 -0.373 0.000 1.206 49 H CB 1.811 31.179 29.762 -0.657 0.000 1.750 49 H HN 0.623 nan 8.280 nan 0.000 0.553 50 E N 0.552 120.796 120.200 0.073 0.000 2.214 50 E HA 0.199 4.552 4.350 0.005 0.000 0.274 50 E C -0.376 176.297 176.600 0.121 0.000 0.977 50 E CA -0.691 55.780 56.400 0.117 0.000 0.827 50 E CB 1.670 31.434 29.700 0.106 0.000 1.130 50 E HN 0.574 nan 8.360 nan 0.000 0.394 51 c N 6.292 124.892 118.600 0.000 0.000 2.211 51 c HA -0.010 4.564 4.570 0.005 0.000 0.393 51 c C -1.190 172.549 174.090 -0.585 0.000 1.531 51 c CA -0.808 55.228 56.329 -0.487 0.000 1.465 51 c CB -0.049 41.864 42.510 -0.995 0.000 2.534 51 c HN 0.671 nan 8.230 nan 0.000 0.592 52 P HA 0.150 nan 4.420 nan 0.000 0.245 52 P C -0.355 176.639 177.300 -0.509 0.000 1.203 52 P CA 1.096 63.776 63.100 -0.699 0.000 0.792 52 P CB 0.108 31.002 31.700 -1.344 0.000 0.997 53 D N -1.093 118.958 120.400 -0.581 0.000 2.452 53 D HA 0.101 4.745 4.640 0.005 0.000 0.226 53 D C -0.665 175.434 176.300 -0.335 0.000 1.366 53 D CA -0.578 53.229 54.000 -0.322 0.000 0.986 53 D CB 0.136 40.808 40.800 -0.213 0.000 1.420 53 D HN -0.183 nan 8.370 nan 0.000 0.583 54 Y N 2.687 122.919 120.300 -0.114 0.000 2.466 54 Y HA 0.142 4.695 4.550 0.006 0.000 0.272 54 Y C 1.683 177.535 175.900 -0.081 0.000 1.169 54 Y CA -0.166 57.892 58.100 -0.070 0.000 1.285 54 Y CB 0.476 38.945 38.460 0.016 0.000 1.078 54 Y HN 0.428 nan 8.280 nan 0.000 0.523 55 I N -1.137 119.455 120.570 0.038 0.000 2.512 55 I HA -0.114 4.059 4.170 0.005 0.000 0.247 55 I C 2.129 178.208 176.117 -0.064 0.000 1.094 55 I CA 1.009 62.308 61.300 -0.002 0.000 1.427 55 I CB -1.486 36.511 38.000 -0.004 0.000 1.149 55 I HN 0.017 nan 8.210 nan 0.000 0.438 56 T N 1.087 115.568 114.554 -0.122 0.000 2.737 56 T HA -0.118 4.235 4.350 0.005 0.000 0.269 56 T C 1.584 176.156 174.700 -0.212 0.000 1.040 56 T CA 1.640 63.612 62.100 -0.214 0.000 1.142 56 T CB -0.539 68.084 68.868 -0.408 0.000 0.861 56 T HN 0.522 nan 8.240 nan 0.000 0.456 57 G N -0.170 108.515 108.800 -0.190 0.000 3.434 57 G HA2 0.489 4.453 3.960 0.005 0.000 0.258 57 G HA3 0.489 4.453 3.960 0.005 0.000 0.258 57 G C 0.800 175.719 174.900 0.032 0.000 1.128 57 G CA 0.198 45.245 45.100 -0.088 0.000 0.792 57 G HN 0.759 nan 8.290 nan 0.000 0.539 58 G N 0.876 109.661 108.800 -0.025 0.000 2.552 58 G HA2 -0.223 3.740 3.960 0.005 0.000 0.265 58 G HA3 -0.223 3.740 3.960 0.005 0.000 0.265 58 G C -2.292 172.589 174.900 -0.032 0.000 1.234 58 G CA -0.390 44.708 45.100 -0.004 0.000 0.944 58 G HN 0.324 nan 8.290 nan 0.000 0.568 59 P HA 0.133 nan 4.420 nan 0.000 0.261 59 P C 0.122 177.288 177.300 -0.223 0.000 1.173 59 P CA 0.763 63.821 63.100 -0.069 0.000 0.760 59 P CB -0.074 31.610 31.700 -0.026 0.000 0.783 60 N N -0.075 118.365 118.700 -0.434 0.000 2.669 60 N HA -0.169 4.574 4.740 0.005 0.000 0.266 60 N C -0.356 174.055 175.510 -1.832 0.000 1.024 60 N CA 1.348 53.617 53.050 -1.303 0.000 0.766 60 N CB -1.365 36.422 38.487 -1.166 0.000 0.898 60 N HN 0.632 nan 8.380 nan 0.000 0.548 61 S N -1.891 112.983 115.700 -1.377 0.000 2.556 61 S HA 0.668 5.141 4.470 0.005 0.000 0.271 61 S C -0.667 173.656 174.600 -0.462 0.000 1.135 61 S CA -0.817 56.829 58.200 -0.924 0.000 0.858 61 S CB 2.701 65.493 63.200 -0.680 0.000 1.114 61 S HN 0.397 nan 8.310 nan 0.000 0.468 62 c N 2.503 120.866 118.600 -0.395 0.000 2.441 62 c HA 0.817 5.390 4.570 0.005 0.000 0.318 62 c C -0.946 172.765 174.090 -0.631 0.000 1.222 62 c CA -0.226 55.833 56.329 -0.450 0.000 1.474 62 c CB 0.284 42.576 42.510 -0.364 0.000 2.125 62 c HN 1.139 nan 8.230 nan 0.000 0.479 63 H N 3.574 122.154 119.070 -0.818 0.000 2.505 63 H HA 0.661 5.219 4.556 0.005 0.000 0.338 63 H C -1.510 173.281 175.328 -0.894 0.000 1.057 63 H CA -0.509 55.115 56.048 -0.706 0.000 1.202 63 H CB 0.618 30.110 29.762 -0.450 0.000 1.466 63 H HN 0.551 nan 8.280 nan 0.000 0.499 64 F N 4.098 123.263 119.950 -1.309 0.000 2.361 64 F HA 0.424 4.954 4.527 0.004 0.000 0.364 64 F C 1.190 176.470 175.800 -0.866 0.000 1.117 64 F CA -0.265 57.107 58.000 -1.047 0.000 1.071 64 F CB 1.361 39.577 39.000 -1.307 0.000 1.188 64 F HN 0.704 nan 8.300 nan 0.000 0.464 65 G N 2.623 111.222 108.800 -0.336 0.000 2.621 65 G HA2 0.138 4.101 3.960 0.005 0.000 0.271 65 G HA3 0.138 4.101 3.960 0.005 0.000 0.271 65 G C 0.904 175.836 174.900 0.054 0.000 1.236 65 G CA -0.572 44.478 45.100 -0.082 0.000 0.958 65 G HN 0.648 nan 8.290 nan 0.000 0.512 66 K N -0.356 120.069 120.400 0.043 0.000 2.077 66 K HA -0.246 4.077 4.320 0.005 0.000 0.213 66 K C 2.525 179.114 176.600 -0.018 0.000 1.051 66 K CA 2.189 58.486 56.287 0.016 0.000 0.929 66 K CB -0.165 32.327 32.500 -0.013 0.000 0.715 66 K HN 0.728 nan 8.250 nan 0.000 0.451 67 Q N -0.884 118.862 119.800 -0.091 0.000 2.515 67 Q HA -0.096 4.247 4.340 0.005 0.000 0.212 67 Q C 0.417 176.170 176.000 -0.412 0.000 0.970 67 Q CA 1.110 56.746 55.803 -0.280 0.000 0.941 67 Q CB 0.042 28.538 28.738 -0.403 0.000 0.998 67 Q HN 0.437 nan 8.270 nan 0.000 0.518 68 Y N -0.244 120.083 120.300 0.045 0.000 2.527 68 Y HA 0.291 4.844 4.550 0.006 0.000 0.247 68 Y C 0.095 176.124 175.900 0.215 0.000 1.138 68 Y CA -0.429 57.745 58.100 0.124 0.000 1.228 68 Y CB 1.351 39.894 38.460 0.138 0.000 1.252 68 Y HN -0.083 nan 8.280 nan 0.000 0.531 69 T N 1.613 116.330 114.554 0.272 0.000 2.749 69 T HA 0.551 4.904 4.350 0.005 0.000 0.287 69 T C -0.153 174.664 174.700 0.195 0.000 0.970 69 T CA -0.563 61.714 62.100 0.296 0.000 0.980 69 T CB 1.015 70.020 68.868 0.229 0.000 0.924 69 T HN 0.190 nan 8.240 nan 0.000 0.456 70 S N 3.380 119.211 115.700 0.217 0.000 2.588 70 S HA 0.768 5.241 4.470 0.005 0.000 0.275 70 S C -0.666 173.921 174.600 -0.022 0.000 1.130 70 S CA -1.192 57.058 58.200 0.084 0.000 0.855 70 S CB 1.408 64.658 63.200 0.083 0.000 1.116 70 S HN 0.394 nan 8.310 nan 0.000 0.472 71 M N 1.157 120.637 119.600 -0.199 0.000 2.371 71 M HA 0.340 4.823 4.480 0.005 0.000 0.301 71 M C -0.063 176.019 176.300 -0.364 0.000 1.173 71 M CA -0.120 54.805 55.300 -0.626 0.000 1.020 71 M CB -0.266 31.438 32.600 -1.494 0.000 1.490 71 M HN 0.998 nan 8.290 nan 0.000 0.485 72 W N 0.035 121.290 121.300 -0.074 0.000 5.271 72 W HA -0.247 4.417 4.660 0.005 0.000 0.364 72 W C 0.054 176.567 176.519 -0.009 0.000 1.342 72 W CA 0.462 57.780 57.345 -0.044 0.000 0.899 72 W CB -1.795 27.650 29.460 -0.025 0.000 2.450 72 W HN 0.753 nan 8.180 nan 0.000 1.508 73 R N 0.125 120.673 120.500 0.079 0.000 2.512 73 R HA 0.386 4.730 4.340 0.005 0.000 0.291 73 R C 0.172 176.465 176.300 -0.011 0.000 1.097 73 R CA -0.256 55.865 56.100 0.037 0.000 0.940 73 R CB 0.976 31.273 30.300 -0.006 0.000 1.198 73 R HN -0.145 nan 8.270 nan 0.000 0.429 74 T N 4.143 118.714 114.554 0.029 0.000 2.916 74 T HA 0.123 4.476 4.350 0.005 0.000 0.303 74 T C -0.625 174.057 174.700 -0.030 0.000 1.025 74 T CA 0.590 62.735 62.100 0.075 0.000 1.142 74 T CB 0.144 69.094 68.868 0.137 0.000 0.947 74 T HN 0.265 nan 8.240 nan 0.000 0.544 75 Y N 1.866 122.130 120.300 -0.061 0.000 2.330 75 Y HA 0.493 5.045 4.550 0.004 0.000 0.336 75 Y C 0.123 175.940 175.900 -0.137 0.000 1.036 75 Y CA -1.206 56.847 58.100 -0.080 0.000 1.125 75 Y CB 0.752 39.108 38.460 -0.173 0.000 1.194 75 Y HN 0.426 nan 8.280 nan 0.000 0.469 76 I N 5.567 126.048 120.570 -0.147 0.000 2.354 76 I HA 0.404 4.577 4.170 0.005 0.000 0.286 76 I C -0.354 175.636 176.117 -0.211 0.000 1.007 76 I CA -0.369 60.691 61.300 -0.400 0.000 1.167 76 I CB 0.557 38.138 38.000 -0.698 0.000 1.320 76 I HN 0.499 nan 8.210 nan 0.000 0.458 77 M N 5.775 125.309 119.600 -0.110 0.000 2.572 77 M HA 0.812 5.295 4.480 0.005 0.000 0.299 77 M C -1.226 175.101 176.300 0.044 0.000 1.205 77 M CA -0.752 54.588 55.300 0.067 0.000 0.876 77 M CB 2.922 35.606 32.600 0.141 0.000 1.728 77 M HN 0.560 nan 8.290 nan 0.000 0.458 78 M N 2.998 122.661 119.600 0.105 0.000 2.421 78 M HA 0.691 5.174 4.480 0.005 0.000 0.287 78 M C -2.372 173.976 176.300 0.080 0.000 1.183 78 M CA -0.770 54.594 55.300 0.107 0.000 0.916 78 M CB 2.699 35.388 32.600 0.149 0.000 1.701 78 M HN 0.784 nan 8.290 nan 0.000 0.470 79 V N 4.565 124.483 119.914 0.007 0.000 2.555 79 V HA 0.731 4.854 4.120 0.005 0.000 0.302 79 V C -1.379 174.631 176.094 -0.139 0.000 1.038 79 V CA -0.321 61.873 62.300 -0.176 0.000 0.887 79 V CB 2.069 33.562 31.823 -0.551 0.000 0.991 79 V HN 1.054 nan 8.190 nan 0.000 0.434 80 N N 5.275 123.837 118.700 -0.231 0.000 2.319 80 N HA 0.811 5.554 4.740 0.005 0.000 0.305 80 N C -0.812 174.530 175.510 -0.279 0.000 1.103 80 N CA -0.309 52.491 53.050 -0.418 0.000 0.815 80 N CB 2.209 40.061 38.487 -1.059 0.000 1.288 80 N HN 0.830 nan 8.380 nan 0.000 0.493 81 A N 0.434 123.083 122.820 -0.285 0.000 2.317 81 A HA 0.784 5.107 4.320 0.005 0.000 0.327 81 A C -0.254 177.128 177.584 -0.336 0.000 1.178 81 A CA -0.452 51.378 52.037 -0.344 0.000 0.817 81 A CB 0.358 19.214 19.000 -0.241 0.000 1.189 81 A HN 0.936 nan 8.150 nan 0.000 0.489 82 T N -0.059 114.289 114.554 -0.344 0.000 2.909 82 T HA 0.742 5.095 4.350 0.005 0.000 0.299 82 T C -0.716 173.859 174.700 -0.209 0.000 1.073 82 T CA -0.827 61.129 62.100 -0.240 0.000 0.999 82 T CB 1.613 70.361 68.868 -0.201 0.000 1.098 82 T HN 0.943 nan 8.240 nan 0.000 0.477 83 N N 0.769 119.383 118.700 -0.143 0.000 3.102 83 N HA 0.334 5.077 4.740 0.005 0.000 0.299 83 N C 0.795 176.258 175.510 -0.077 0.000 1.482 83 N CA -0.988 51.997 53.050 -0.108 0.000 0.785 83 N CB 0.583 39.015 38.487 -0.091 0.000 1.680 83 N HN 0.426 nan 8.380 nan 0.000 0.594 84 Q N -0.727 119.038 119.800 -0.059 0.000 2.217 84 Q HA 0.013 4.356 4.340 0.005 0.000 0.209 84 Q C 0.953 176.932 176.000 -0.036 0.000 0.988 84 Q CA 1.895 57.673 55.803 -0.042 0.000 0.878 84 Q CB -0.278 28.440 28.738 -0.033 0.000 0.909 84 Q HN 0.661 nan 8.270 nan 0.000 0.424 85 M N -1.329 118.249 119.600 -0.037 0.000 2.618 85 M HA 0.247 4.730 4.480 0.005 0.000 0.240 85 M C 0.745 177.030 176.300 -0.025 0.000 1.123 85 M CA 0.948 56.232 55.300 -0.027 0.000 1.060 85 M CB -0.350 32.236 32.600 -0.023 0.000 1.535 85 M HN 0.182 nan 8.290 nan 0.000 0.507 86 G N -0.175 108.603 108.800 -0.036 0.000 2.302 86 G HA2 0.144 4.107 3.960 0.005 0.000 0.276 86 G HA3 0.144 4.107 3.960 0.005 0.000 0.276 86 G C -1.161 173.702 174.900 -0.061 0.000 1.316 86 G CA -0.289 44.792 45.100 -0.032 0.000 0.988 86 G HN 0.479 nan 8.290 nan 0.000 0.479 87 S N -1.997 113.670 115.700 -0.055 0.000 2.615 87 S HA 0.898 5.371 4.470 0.005 0.000 0.269 87 S C -0.883 173.663 174.600 -0.090 0.000 1.161 87 S CA 0.364 58.492 58.200 -0.120 0.000 0.817 87 S CB 1.691 64.778 63.200 -0.188 0.000 1.131 87 S HN 2.135 nan 8.310 nan 0.000 0.467 88 S N -0.056 115.530 115.700 -0.190 0.000 2.543 88 S HA 0.731 5.205 4.470 0.005 0.000 0.271 88 S C -2.055 172.435 174.600 -0.184 0.000 1.148 88 S CA -0.619 57.538 58.200 -0.072 0.000 0.914 88 S CB 0.557 63.747 63.200 -0.016 0.000 1.096 88 S HN 0.540 nan 8.310 nan 0.000 0.471 89 F N 2.705 122.666 119.950 0.019 0.000 2.443 89 F HA 0.494 5.018 4.527 -0.005 0.000 0.335 89 F C 1.082 176.901 175.800 0.032 0.000 1.104 89 F CA -0.450 57.561 58.000 0.018 0.000 1.013 89 F CB 1.862 40.872 39.000 0.017 0.000 1.136 89 F HN 0.581 nan 8.300 nan 0.000 0.470 90 S N 0.949 116.773 115.700 0.205 0.000 2.600 90 S HA 0.199 4.672 4.470 0.005 0.000 0.265 90 S C -0.402 174.293 174.600 0.159 0.000 1.325 90 S CA -1.109 57.184 58.200 0.156 0.000 1.002 90 S CB 0.559 63.827 63.200 0.113 0.000 0.921 90 S HN 0.485 nan 8.310 nan 0.000 0.554 91 D N 1.270 121.748 120.400 0.130 0.000 2.423 91 D HA 0.151 4.795 4.640 0.005 0.000 0.238 91 D C 0.253 176.606 176.300 0.089 0.000 1.142 91 D CA 0.213 54.280 54.000 0.111 0.000 0.884 91 D CB 0.223 41.091 40.800 0.115 0.000 1.199 91 D HN 0.641 nan 8.370 nan 0.000 0.438 92 E N 0.292 120.526 120.200 0.057 0.000 2.413 92 E HA 0.134 4.487 4.350 0.005 0.000 0.263 92 E C -0.508 176.059 176.600 -0.055 0.000 1.015 92 E CA -0.117 56.260 56.400 -0.039 0.000 0.916 92 E CB 0.604 30.235 29.700 -0.115 0.000 0.947 92 E HN 0.168 nan 8.360 nan 0.000 0.440 93 L N 4.638 125.789 121.223 -0.121 0.000 2.333 93 L HA 0.328 4.671 4.340 0.005 0.000 0.280 93 L C -1.705 175.065 176.870 -0.167 0.000 1.004 93 L CA -0.432 54.383 54.840 -0.042 0.000 0.820 93 L CB 0.736 42.820 42.059 0.041 0.000 1.247 93 L HN 0.409 nan 8.230 nan 0.000 0.416 94 Y N 4.373 124.705 120.300 0.053 0.000 2.326 94 Y HA 0.632 5.185 4.550 0.006 0.000 0.337 94 Y C -0.215 175.707 175.900 0.037 0.000 1.023 94 Y CA -0.436 57.690 58.100 0.044 0.000 1.143 94 Y CB 1.619 40.104 38.460 0.042 0.000 1.183 94 Y HN 0.315 nan 8.280 nan 0.000 0.485 95 V N 3.403 123.401 119.914 0.141 0.000 2.623 95 V HA 0.262 4.385 4.120 0.005 0.000 0.304 95 V C -1.029 175.073 176.094 0.013 0.000 1.054 95 V CA -1.012 61.303 62.300 0.025 0.000 0.882 95 V CB 2.005 33.743 31.823 -0.141 0.000 1.002 95 V HN 0.649 nan 8.190 nan 0.000 0.424 96 D N 2.872 123.273 120.400 0.001 0.000 2.425 96 D HA 0.388 5.031 4.640 0.005 0.000 0.240 96 D C 0.769 176.889 176.300 -0.299 0.000 1.080 96 D CA -0.254 53.715 54.000 -0.052 0.000 0.836 96 D CB 2.537 43.434 40.800 0.162 0.000 1.125 96 D HN 0.229 nan 8.370 nan 0.000 0.525 97 V N 3.276 122.902 119.914 -0.481 0.000 2.407 97 V HA -0.248 3.875 4.120 0.005 0.000 0.248 97 V C 2.318 178.080 176.094 -0.553 0.000 1.055 97 V CA 2.057 63.974 62.300 -0.639 0.000 1.049 97 V CB -0.651 30.750 31.823 -0.703 0.000 0.662 97 V HN 0.668 nan 8.190 nan 0.000 0.455 98 T N -0.418 113.706 114.554 -0.718 0.000 2.751 98 T HA -0.280 4.073 4.350 0.005 0.000 0.268 98 T C 1.190 175.365 174.700 -0.875 0.000 1.045 98 T CA 2.151 63.696 62.100 -0.926 0.000 1.142 98 T CB -0.485 67.596 68.868 -1.312 0.000 0.851 98 T HN 0.685 nan 8.240 nan 0.000 0.474 99 Y N 0.676 120.883 120.300 -0.155 0.000 2.658 99 Y HA 0.472 5.025 4.550 0.005 0.000 0.276 99 Y C 1.145 177.048 175.900 0.006 0.000 1.167 99 Y CA -0.828 57.217 58.100 -0.092 0.000 1.230 99 Y CB -0.261 38.163 38.460 -0.060 0.000 1.144 99 Y HN 0.285 nan 8.280 nan 0.000 0.529 100 I N -3.373 117.209 120.570 0.020 0.000 3.621 100 I HA 0.366 4.539 4.170 0.005 0.000 0.325 100 I C -0.933 175.246 176.117 0.103 0.000 1.554 100 I CA -0.491 60.875 61.300 0.111 0.000 1.053 100 I CB 0.214 38.211 38.000 -0.006 0.000 1.302 100 I HN -0.257 nan 8.210 nan 0.000 0.518 101 V N 2.109 122.067 119.914 0.074 0.000 2.461 101 V HA 0.353 4.476 4.120 0.005 0.000 0.275 101 V C -0.046 176.148 176.094 0.165 0.000 1.047 101 V CA 0.068 62.413 62.300 0.075 0.000 0.955 101 V CB 1.075 32.882 31.823 -0.027 0.000 0.988 101 V HN 0.550 nan 8.190 nan 0.000 0.471 102 Q N 6.795 126.695 119.800 0.167 0.000 2.269 102 Q HA 0.424 4.768 4.340 0.005 0.000 0.263 102 Q C -2.831 173.236 176.000 0.111 0.000 0.983 102 Q CA -1.714 54.182 55.803 0.155 0.000 0.777 102 Q CB 3.427 32.255 28.738 0.150 0.000 1.273 102 Q HN 0.460 nan 8.270 nan 0.000 0.440 103 P HA 0.135 nan 4.420 nan 0.000 0.274 103 P C -0.700 176.611 177.300 0.018 0.000 1.246 103 P CA -0.218 62.899 63.100 0.028 0.000 0.795 103 P CB 0.779 32.477 31.700 -0.004 0.000 1.006 104 D N 0.912 121.311 120.400 -0.001 0.000 2.371 104 D HA 0.183 4.826 4.640 0.005 0.000 0.242 104 D C -2.032 174.274 176.300 0.009 0.000 1.218 104 D CA -0.811 53.194 54.000 0.007 0.000 0.945 104 D CB -0.477 40.327 40.800 0.006 0.000 1.137 104 D HN 0.217 nan 8.370 nan 0.000 0.464 105 P HA 0.228 nan 4.420 nan 0.000 0.274 105 P C -2.528 174.801 177.300 0.047 0.000 1.246 105 P CA -1.104 62.007 63.100 0.017 0.000 0.795 105 P CB -0.201 31.507 31.700 0.013 0.000 1.006 106 P HA 0.185 nan 4.420 nan 0.000 0.272 106 P C -0.541 176.817 177.300 0.096 0.000 1.240 106 P CA 0.240 63.422 63.100 0.137 0.000 0.791 106 P CB 0.414 32.206 31.700 0.153 0.000 0.978 107 L N 0.519 121.816 121.223 0.124 0.000 2.313 107 L HA 0.353 4.696 4.340 0.005 0.000 0.268 107 L C 0.528 177.460 176.870 0.103 0.000 1.010 107 L CA -0.835 54.059 54.840 0.091 0.000 0.814 107 L CB 0.607 42.709 42.059 0.071 0.000 1.304 107 L HN 0.480 nan 8.230 nan 0.000 0.441 108 E N 0.807 121.050 120.200 0.072 0.000 2.228 108 E HA -0.242 4.111 4.350 0.005 0.000 0.213 108 E C -0.749 175.900 176.600 0.082 0.000 1.282 108 E CA 0.022 56.459 56.400 0.062 0.000 0.707 108 E CB -1.187 28.538 29.700 0.042 0.000 1.150 108 E HN 0.214 nan 8.360 nan 0.000 0.362 109 L N 0.595 121.870 121.223 0.087 0.000 2.418 109 L HA 0.401 4.744 4.340 0.005 0.000 0.274 109 L C 0.042 176.950 176.870 0.063 0.000 1.135 109 L CA 0.582 55.484 54.840 0.103 0.000 0.870 109 L CB 0.708 42.798 42.059 0.053 0.000 1.154 109 L HN 0.223 nan 8.230 nan 0.000 0.462 110 A N 4.956 127.804 122.820 0.048 0.000 2.401 110 A HA 0.870 5.194 4.320 0.005 0.000 0.310 110 A C -1.307 176.284 177.584 0.010 0.000 1.075 110 A CA -0.583 51.467 52.037 0.023 0.000 0.746 110 A CB 1.771 20.773 19.000 0.004 0.000 1.277 110 A HN 0.538 nan 8.150 nan 0.000 0.425 111 V N 1.005 120.942 119.914 0.039 0.000 2.876 111 V HA 0.668 4.791 4.120 0.005 0.000 0.312 111 V C -0.395 175.756 176.094 0.095 0.000 1.085 111 V CA -0.542 61.794 62.300 0.060 0.000 0.945 111 V CB 1.901 33.760 31.823 0.061 0.000 1.017 111 V HN 0.993 nan 8.190 nan 0.000 0.428 112 E N 1.248 121.539 120.200 0.151 0.000 2.343 112 E HA 0.518 4.871 4.350 0.005 0.000 0.278 112 E C -1.762 174.924 176.600 0.143 0.000 0.910 112 E CA -0.666 55.830 56.400 0.160 0.000 0.757 112 E CB 3.017 32.853 29.700 0.226 0.000 1.218 112 E HN 0.427 nan 8.360 nan 0.000 0.435 113 V N 3.076 123.034 119.914 0.075 0.000 2.461 113 V HA 0.234 4.357 4.120 0.005 0.000 0.275 113 V C -0.176 175.895 176.094 -0.039 0.000 1.047 113 V CA -0.095 62.233 62.300 0.047 0.000 0.955 113 V CB 0.872 32.731 31.823 0.060 0.000 0.988 113 V HN 0.467 nan 8.190 nan 0.000 0.471 114 K N 4.714 124.984 120.400 -0.217 0.000 2.358 114 K HA 0.498 4.821 4.320 0.005 0.000 0.260 114 K C -0.749 175.620 176.600 -0.386 0.000 0.956 114 K CA -0.468 55.563 56.287 -0.426 0.000 0.834 114 K CB 1.853 33.837 32.500 -0.861 0.000 1.102 114 K HN 0.637 nan 8.250 nan 0.000 0.431 115 Q N 3.834 123.511 119.800 -0.205 0.000 2.413 115 Q HA 0.304 4.647 4.340 0.005 0.000 0.258 115 Q C -2.316 173.606 176.000 -0.130 0.000 1.037 115 Q CA -1.803 53.909 55.803 -0.151 0.000 0.764 115 Q CB 1.466 30.167 28.738 -0.063 0.000 1.217 115 Q HN 0.373 nan 8.270 nan 0.000 0.490 116 P HA 0.188 nan 4.420 nan 0.000 0.298 116 P C -1.007 176.255 177.300 -0.062 0.000 1.334 116 P CA -0.811 62.242 63.100 -0.078 0.000 0.942 116 P CB 1.381 33.049 31.700 -0.054 0.000 1.162 117 E N 0.791 120.962 120.200 -0.049 0.000 2.316 117 E HA 0.329 4.683 4.350 0.005 0.000 0.275 117 E C 0.342 176.921 176.600 -0.035 0.000 1.029 117 E CA 0.586 56.962 56.400 -0.041 0.000 0.871 117 E CB 0.180 29.860 29.700 -0.033 0.000 1.022 117 E HN 0.734 nan 8.360 nan 0.000 0.418 118 D N -0.335 120.045 120.400 -0.034 0.000 1.702 118 D HA -0.130 4.513 4.640 0.005 0.000 0.239 118 D C 0.616 176.898 176.300 -0.030 0.000 0.991 118 D CA 1.005 54.988 54.000 -0.029 0.000 1.282 118 D CB -1.298 39.486 40.800 -0.026 0.000 1.442 118 D HN 0.984 nan 8.370 nan 0.000 0.729 119 R N -0.043 120.439 120.500 -0.030 0.000 2.855 119 R HA 0.795 5.138 4.340 0.005 0.000 0.266 119 R C -0.113 176.163 176.300 -0.039 0.000 1.034 119 R CA 0.065 56.149 56.100 -0.027 0.000 0.944 119 R CB 0.292 30.585 30.300 -0.013 0.000 1.219 119 R HN 0.697 nan 8.270 nan 0.000 0.474 120 K N 2.606 122.981 120.400 -0.042 0.000 2.489 120 K HA 0.211 4.534 4.320 0.005 0.000 0.278 120 K C -1.933 174.623 176.600 -0.074 0.000 1.000 120 K CA -0.732 55.504 56.287 -0.085 0.000 1.012 120 K CB 0.522 32.982 32.500 -0.066 0.000 0.903 120 K HN 0.535 nan 8.250 nan 0.000 0.485 121 P HA 0.075 nan 4.420 nan 0.000 0.274 121 P C -1.271 175.963 177.300 -0.110 0.000 1.256 121 P CA -0.252 62.663 63.100 -0.308 0.000 0.795 121 P CB 0.348 31.656 31.700 -0.654 0.000 1.038 122 Y N -2.255 118.064 120.300 0.032 0.000 2.638 122 Y HA 0.634 5.187 4.550 0.005 0.000 0.335 122 Y C -1.741 174.323 175.900 0.274 0.000 1.155 122 Y CA -1.736 56.474 58.100 0.183 0.000 1.046 122 Y CB 0.368 38.860 38.460 0.054 0.000 1.303 122 Y HN 0.172 nan 8.280 nan 0.000 0.460 123 L N 3.439 124.918 121.223 0.426 0.000 2.292 123 L HA 0.366 4.709 4.340 0.005 0.000 0.284 123 L C -1.078 176.114 176.870 0.536 0.000 1.065 123 L CA -0.682 54.346 54.840 0.314 0.000 0.806 123 L CB 0.771 42.904 42.059 0.124 0.000 1.175 123 L HN 0.842 nan 8.230 nan 0.000 0.431 124 W N 8.332 129.765 121.300 0.222 0.000 2.296 124 W HA 0.501 5.164 4.660 0.006 0.000 0.316 124 W C -1.404 175.213 176.519 0.163 0.000 1.022 124 W CA -0.936 56.549 57.345 0.235 0.000 1.324 124 W CB 1.115 30.704 29.460 0.216 0.000 1.227 124 W HN 0.378 nan 8.180 nan 0.000 0.409 125 I N 6.636 127.212 120.570 0.010 0.000 2.359 125 I HA 0.366 4.539 4.170 0.005 0.000 0.294 125 I C -0.095 175.827 176.117 -0.324 0.000 0.987 125 I CA -0.624 60.665 61.300 -0.019 0.000 1.225 125 I CB 1.618 39.773 38.000 0.258 0.000 1.366 125 I HN 0.229 nan 8.210 nan 0.000 0.466 126 K N 5.578 125.824 120.400 -0.257 0.000 2.422 126 K HA 0.634 4.957 4.320 0.005 0.000 0.251 126 K C -1.619 174.942 176.600 -0.065 0.000 0.933 126 K CA -0.742 55.263 56.287 -0.471 0.000 0.798 126 K CB 2.781 34.960 32.500 -0.534 0.000 1.238 126 K HN 0.684 nan 8.250 nan 0.000 0.428 127 W N -0.797 120.345 121.300 -0.264 0.000 2.961 127 W HA 0.635 5.298 4.660 0.005 0.000 0.368 127 W C -1.285 175.118 176.519 -0.193 0.000 1.213 127 W CA -0.796 56.426 57.345 -0.204 0.000 1.173 127 W CB 0.667 30.000 29.460 -0.213 0.000 1.487 127 W HN 0.249 nan 8.180 nan 0.000 0.585 128 S N 2.249 118.036 115.700 0.145 0.000 2.568 128 S HA 0.612 5.085 4.470 0.005 0.000 0.293 128 S C -2.542 172.188 174.600 0.216 0.000 1.089 128 S CA -1.266 56.976 58.200 0.071 0.000 0.945 128 S CB 2.045 65.272 63.200 0.045 0.000 1.077 128 S HN 0.307 nan 8.310 nan 0.000 0.485 129 P HA 0.215 nan 4.420 nan 0.000 0.271 129 P C -2.801 174.583 177.300 0.140 0.000 1.233 129 P CA -1.215 62.045 63.100 0.267 0.000 0.789 129 P CB -1.025 30.793 31.700 0.198 0.000 0.951 130 P HA 0.010 nan 4.420 nan 0.000 0.268 130 P C 0.451 177.753 177.300 0.003 0.000 1.208 130 P CA 0.358 63.478 63.100 0.032 0.000 0.777 130 P CB -0.095 31.598 31.700 -0.012 0.000 0.875 131 T N 1.825 116.382 114.554 0.005 0.000 2.802 131 T HA 0.154 4.507 4.350 0.005 0.000 0.305 131 T C 0.965 175.649 174.700 -0.027 0.000 1.053 131 T CA 0.472 62.571 62.100 -0.003 0.000 1.058 131 T CB -0.349 68.522 68.868 0.005 0.000 0.988 131 T HN 0.360 nan 8.240 nan 0.000 0.539 132 L N 1.551 122.759 121.223 -0.025 0.000 3.558 132 L HA -0.095 4.248 4.340 0.005 0.000 0.422 132 L C -0.033 176.790 176.870 -0.078 0.000 0.740 132 L CA 0.921 55.741 54.840 -0.034 0.000 2.578 132 L CB -1.450 40.591 42.059 -0.030 0.000 1.116 132 L HN 0.670 nan 8.230 nan 0.000 0.626 133 I N 0.481 120.970 120.570 -0.136 0.000 2.412 133 I HA 0.261 4.434 4.170 0.005 0.000 0.296 133 I C 0.150 176.223 176.117 -0.073 0.000 0.987 133 I CA -0.469 60.675 61.300 -0.261 0.000 1.180 133 I CB 1.489 39.171 38.000 -0.529 0.000 1.340 133 I HN -0.027 nan 8.210 nan 0.000 0.455 134 D N 7.121 127.559 120.400 0.065 0.000 2.500 134 D HA 0.225 4.868 4.640 0.005 0.000 0.219 134 D C 0.665 177.101 176.300 0.227 0.000 1.137 134 D CA -0.096 53.999 54.000 0.157 0.000 0.946 134 D CB 0.794 41.718 40.800 0.206 0.000 1.022 134 D HN 0.406 nan 8.370 nan 0.000 0.518 135 L N 3.058 124.375 121.223 0.157 0.000 2.307 135 L HA -0.004 4.340 4.340 0.005 0.000 0.211 135 L C 2.566 179.527 176.870 0.151 0.000 1.099 135 L CA 0.428 55.377 54.840 0.181 0.000 0.816 135 L CB -0.106 42.042 42.059 0.148 0.000 0.952 135 L HN 0.283 nan 8.230 nan 0.000 0.455 136 K N 0.320 120.793 120.400 0.121 0.000 2.167 136 K HA -0.090 4.233 4.320 0.005 0.000 0.203 136 K C 1.745 178.406 176.600 0.102 0.000 1.052 136 K CA 1.758 58.102 56.287 0.095 0.000 0.956 136 K CB -0.497 32.044 32.500 0.069 0.000 0.735 136 K HN 0.324 nan 8.250 nan 0.000 0.451 137 T N -3.047 111.583 114.554 0.126 0.000 3.118 137 T HA 0.188 4.541 4.350 0.005 0.000 0.260 137 T C 1.488 176.289 174.700 0.167 0.000 1.139 137 T CA 0.658 62.837 62.100 0.131 0.000 1.085 137 T CB -0.169 68.779 68.868 0.135 0.000 0.934 137 T HN 0.494 nan 8.240 nan 0.000 0.518 138 G N 0.405 109.317 108.800 0.185 0.000 2.176 138 G HA2 -0.280 3.684 3.960 0.005 0.000 0.253 138 G HA3 -0.280 3.684 3.960 0.005 0.000 0.253 138 G C 0.648 175.690 174.900 0.236 0.000 0.979 138 G CA 0.245 45.449 45.100 0.174 0.000 0.641 138 G HN 0.566 nan 8.290 nan 0.000 0.530 139 W N -0.376 120.982 121.300 0.096 0.000 2.374 139 W HA 0.329 4.992 4.660 0.005 0.000 0.288 139 W C 0.145 176.733 176.519 0.115 0.000 1.218 139 W CA 1.013 58.421 57.345 0.105 0.000 1.245 139 W CB 0.053 29.582 29.460 0.116 0.000 1.126 139 W HN 0.202 nan 8.180 nan 0.000 0.545 140 F N 0.553 120.525 119.950 0.037 0.000 2.551 140 F HA 0.371 4.901 4.527 0.005 0.000 0.316 140 F C -0.450 175.317 175.800 -0.055 0.000 1.089 140 F CA -0.419 57.520 58.000 -0.101 0.000 0.915 140 F CB 1.882 40.883 39.000 0.002 0.000 1.186 140 F HN -0.517 nan 8.300 nan 0.000 0.456 141 T N 5.966 120.463 114.554 -0.095 0.000 2.848 141 T HA 0.593 4.946 4.350 0.005 0.000 0.285 141 T C -1.695 173.017 174.700 0.021 0.000 0.995 141 T CA -0.471 61.629 62.100 0.001 0.000 0.970 141 T CB 1.470 70.268 68.868 -0.115 0.000 0.976 141 T HN 0.322 nan 8.240 nan 0.000 0.441 142 L N 3.672 124.927 121.223 0.053 0.000 2.365 142 L HA 0.694 5.037 4.340 0.005 0.000 0.273 142 L C -1.124 175.582 176.870 -0.273 0.000 1.000 142 L CA -0.803 53.975 54.840 -0.104 0.000 0.819 142 L CB 1.554 43.529 42.059 -0.140 0.000 1.284 142 L HN 0.592 nan 8.230 nan 0.000 0.418 143 L N 3.911 124.904 121.223 -0.383 0.000 2.342 143 L HA 0.551 4.895 4.340 0.005 0.000 0.271 143 L C -1.288 175.314 176.870 -0.446 0.000 1.008 143 L CA -0.763 53.888 54.840 -0.315 0.000 0.818 143 L CB 1.814 43.824 42.059 -0.081 0.000 1.296 143 L HN 0.418 nan 8.230 nan 0.000 0.427 144 Y N 0.036 120.297 120.300 -0.066 0.000 2.509 144 Y HA 0.522 5.075 4.550 0.005 0.000 0.341 144 Y C -0.172 175.623 175.900 -0.175 0.000 1.038 144 Y CA -0.734 57.339 58.100 -0.046 0.000 1.089 144 Y CB 1.905 40.353 38.460 -0.020 0.000 1.241 144 Y HN 0.452 nan 8.280 nan 0.000 0.468 145 E N 1.968 122.159 120.200 -0.015 0.000 2.248 145 E HA 0.544 4.897 4.350 0.005 0.000 0.267 145 E C -1.411 175.068 176.600 -0.202 0.000 0.877 145 E CA -0.709 55.591 56.400 -0.167 0.000 0.759 145 E CB 2.263 31.740 29.700 -0.371 0.000 1.182 145 E HN 0.510 nan 8.360 nan 0.000 0.418 146 I N 3.263 123.729 120.570 -0.173 0.000 2.412 146 I HA 0.392 4.565 4.170 0.005 0.000 0.296 146 I C -0.164 175.978 176.117 0.041 0.000 0.987 146 I CA -0.546 60.681 61.300 -0.121 0.000 1.180 146 I CB 1.252 39.099 38.000 -0.254 0.000 1.340 146 I HN 0.392 nan 8.210 nan 0.000 0.455 147 R N 7.155 127.617 120.500 -0.064 0.000 2.750 147 R HA 0.920 5.263 4.340 0.005 0.000 0.281 147 R C -1.601 174.722 176.300 0.039 0.000 0.972 147 R CA -0.869 55.147 56.100 -0.140 0.000 0.912 147 R CB 1.999 31.913 30.300 -0.643 0.000 1.187 147 R HN 0.659 nan 8.270 nan 0.000 0.464 148 L N -1.342 120.074 121.223 0.322 0.000 2.469 148 L HA 0.757 5.100 4.340 0.005 0.000 0.256 148 L C -1.528 175.547 176.870 0.340 0.000 1.006 148 L CA -1.040 54.029 54.840 0.382 0.000 0.832 148 L CB 2.779 44.955 42.059 0.194 0.000 1.421 148 L HN 0.858 nan 8.230 nan 0.000 0.410 149 K N 1.685 122.164 120.400 0.132 0.000 2.589 149 K HA 0.541 4.864 4.320 0.005 0.000 0.265 149 K C -3.025 173.385 176.600 -0.317 0.000 0.935 149 K CA -1.175 54.952 56.287 -0.266 0.000 0.850 149 K CB 2.933 34.736 32.500 -1.161 0.000 1.372 149 K HN 0.526 nan 8.250 nan 0.000 0.420 150 P HA 0.171 nan 4.420 nan 0.000 0.282 150 P C -1.119 175.971 177.300 -0.350 0.000 1.259 150 P CA -0.417 62.377 63.100 -0.510 0.000 0.826 150 P CB 0.905 32.227 31.700 -0.630 0.000 1.064 151 E N 1.487 121.543 120.200 -0.241 0.000 2.414 151 E HA -0.033 4.320 4.350 0.005 0.000 0.263 151 E C 0.307 176.796 176.600 -0.185 0.000 1.000 151 E CA 0.341 56.632 56.400 -0.182 0.000 0.914 151 E CB -0.014 29.630 29.700 -0.094 0.000 0.948 151 E HN 0.344 nan 8.360 nan 0.000 0.444 152 K N -0.330 119.963 120.400 -0.177 0.000 3.573 152 K HA -0.195 4.128 4.320 0.005 0.000 0.280 152 K C -0.342 176.160 176.600 -0.163 0.000 1.257 152 K CA 0.548 56.748 56.287 -0.146 0.000 0.990 152 K CB -1.698 30.735 32.500 -0.112 0.000 1.297 152 K HN 0.521 nan 8.250 nan 0.000 0.488 153 A N 0.854 123.543 122.820 -0.219 0.000 2.407 153 A HA 0.592 4.915 4.320 0.005 0.000 0.248 153 A C 1.482 178.939 177.584 -0.211 0.000 1.082 153 A CA 0.687 52.601 52.037 -0.206 0.000 0.785 153 A CB 0.659 19.516 19.000 -0.238 0.000 1.020 153 A HN 0.366 nan 8.150 nan 0.000 0.489 154 A N 1.383 124.117 122.820 -0.142 0.000 1.930 154 A HA 0.138 4.461 4.320 0.005 0.000 0.215 154 A C 0.832 178.346 177.584 -0.117 0.000 1.176 154 A CA 1.096 53.068 52.037 -0.109 0.000 0.632 154 A CB -0.137 18.829 19.000 -0.057 0.000 0.819 154 A HN 0.836 nan 8.150 nan 0.000 0.445 155 E N -1.953 118.176 120.200 -0.117 0.000 2.238 155 E HA 0.365 4.719 4.350 0.005 0.000 0.267 155 E C -1.652 174.886 176.600 -0.104 0.000 0.887 155 E CA -0.810 55.560 56.400 -0.051 0.000 0.769 155 E CB 1.196 30.908 29.700 0.019 0.000 1.187 155 E HN 0.481 nan 8.360 nan 0.000 0.416 156 W N 1.525 122.798 121.300 -0.045 0.000 2.238 156 W HA 0.139 4.802 4.660 0.005 0.000 0.321 156 W C 0.539 177.043 176.519 -0.024 0.000 1.293 156 W CA -0.111 57.197 57.345 -0.062 0.000 1.204 156 W CB 0.545 29.921 29.460 -0.140 0.000 1.167 156 W HN 0.338 nan 8.180 nan 0.000 0.553 157 E N 3.024 123.379 120.200 0.258 0.000 2.180 157 E HA 0.209 4.563 4.350 0.005 0.000 0.283 157 E C -0.635 176.072 176.600 0.178 0.000 1.061 157 E CA -0.262 56.251 56.400 0.188 0.000 0.861 157 E CB 0.486 30.334 29.700 0.246 0.000 1.056 157 E HN 0.263 nan 8.360 nan 0.000 0.407 158 I N 4.076 124.670 120.570 0.039 0.000 2.377 158 I HA 0.220 4.393 4.170 0.005 0.000 0.293 158 I C -0.122 175.902 176.117 -0.155 0.000 0.987 158 I CA -0.518 60.793 61.300 0.019 0.000 1.185 158 I CB 1.014 39.036 38.000 0.036 0.000 1.341 158 I HN 0.380 nan 8.210 nan 0.000 0.455 159 H N 6.215 125.286 119.070 0.001 0.000 2.823 159 H HA 0.223 4.782 4.556 0.005 0.000 0.332 159 H C -1.136 174.123 175.328 -0.115 0.000 0.980 159 H CA -0.631 55.385 56.048 -0.054 0.000 1.286 159 H CB 1.998 31.614 29.762 -0.243 0.000 1.541 159 H HN 0.464 nan 8.280 nan 0.000 0.521 160 F N 2.621 122.574 119.950 0.006 0.000 2.506 160 F HA 0.253 4.783 4.527 0.005 0.000 0.371 160 F C 0.737 176.573 175.800 0.060 0.000 1.078 160 F CA -0.183 57.846 58.000 0.050 0.000 1.195 160 F CB 0.637 39.706 39.000 0.114 0.000 1.099 160 F HN 0.634 nan 8.300 nan 0.000 0.548 161 A N 4.907 127.450 122.820 -0.462 0.000 2.348 161 A HA 0.493 4.816 4.320 0.005 0.000 0.224 161 A C 1.453 178.980 177.584 -0.094 0.000 1.227 161 A CA 0.505 52.470 52.037 -0.119 0.000 0.885 161 A CB -1.074 17.973 19.000 0.079 0.000 0.933 161 A HN 1.436 nan 8.150 nan 0.000 0.506 162 G N 0.134 108.501 108.800 -0.722 0.000 2.556 162 G HA2 -0.359 3.604 3.960 0.005 0.000 0.283 162 G HA3 -0.359 3.604 3.960 0.005 0.000 0.283 162 G C 0.459 175.372 174.900 0.022 0.000 1.177 162 G CA 0.563 45.499 45.100 -0.274 0.000 0.978 162 G HN 0.466 nan 8.290 nan 0.000 0.554 163 Q N 0.744 120.643 119.800 0.164 0.000 2.247 163 Q HA 0.213 4.556 4.340 0.005 0.000 0.204 163 Q C 1.033 177.201 176.000 0.279 0.000 0.872 163 Q CA 0.001 55.949 55.803 0.242 0.000 0.951 163 Q CB 0.475 29.308 28.738 0.158 0.000 1.099 163 Q HN 0.642 nan 8.270 nan 0.000 0.501 164 Q N 0.319 120.250 119.800 0.218 0.000 2.368 164 Q HA 0.102 4.445 4.340 0.005 0.000 0.237 164 Q C 0.583 176.473 176.000 -0.184 0.000 0.987 164 Q CA 0.400 56.233 55.803 0.050 0.000 0.896 164 Q CB 0.807 29.586 28.738 0.068 0.000 1.241 164 Q HN 0.100 nan 8.270 nan 0.000 0.485 165 T N -2.521 111.706 114.554 -0.546 0.000 3.248 165 T HA 0.198 4.551 4.350 0.005 0.000 0.271 165 T C -0.285 173.302 174.700 -1.855 0.000 1.005 165 T CA -0.461 60.813 62.100 -1.377 0.000 0.902 165 T CB -0.179 68.146 68.868 -0.906 0.000 1.102 165 T HN 0.679 nan 8.240 nan 0.000 0.548 166 E N -0.201 119.234 120.200 -1.276 0.000 2.401 166 E HA 0.617 4.970 4.350 0.005 0.000 0.280 166 E C -2.106 174.366 176.600 -0.215 0.000 1.039 166 E CA -1.058 54.763 56.400 -0.965 0.000 0.814 166 E CB 1.406 30.611 29.700 -0.826 0.000 1.275 166 E HN 0.101 nan 8.360 nan 0.000 0.448 167 F N 0.543 120.377 119.950 -0.194 0.000 2.678 167 F HA 0.499 5.029 4.527 0.005 0.000 0.308 167 F C -1.604 174.317 175.800 0.203 0.000 1.118 167 F CA -0.571 57.490 58.000 0.102 0.000 0.959 167 F CB 2.152 41.290 39.000 0.230 0.000 1.305 167 F HN 0.431 nan 8.300 nan 0.000 0.443 168 K N 5.729 125.962 120.400 -0.279 0.000 2.413 168 K HA 0.620 4.943 4.320 0.005 0.000 0.257 168 K C -1.359 175.169 176.600 -0.120 0.000 0.946 168 K CA -0.552 55.703 56.287 -0.054 0.000 0.823 168 K CB 2.123 34.446 32.500 -0.294 0.000 1.109 168 K HN 0.458 nan 8.250 nan 0.000 0.427 169 I N 4.644 125.289 120.570 0.124 0.000 2.362 169 I HA 0.118 4.291 4.170 0.005 0.000 0.289 169 I C 0.790 176.991 176.117 0.140 0.000 0.994 169 I CA -0.598 60.746 61.300 0.073 0.000 1.158 169 I CB 1.434 39.437 38.000 0.006 0.000 1.315 169 I HN 0.503 nan 8.210 nan 0.000 0.451 170 L N 3.889 125.177 121.223 0.109 0.000 2.307 170 L HA 0.098 4.441 4.340 0.005 0.000 0.211 170 L C 0.925 177.902 176.870 0.178 0.000 1.099 170 L CA 1.161 56.085 54.840 0.141 0.000 0.816 170 L CB -0.341 41.760 42.059 0.069 0.000 0.952 170 L HN 0.652 nan 8.230 nan 0.000 0.455 171 S N 0.206 115.986 115.700 0.132 0.000 2.733 171 S HA 0.734 5.207 4.470 0.005 0.000 0.307 171 S C -0.697 173.896 174.600 -0.011 0.000 1.127 171 S CA -0.596 57.669 58.200 0.110 0.000 1.097 171 S CB 1.515 64.765 63.200 0.084 0.000 1.003 171 S HN 0.054 nan 8.310 nan 0.000 0.477 172 L N 2.207 123.425 121.223 -0.008 0.000 2.415 172 L HA 0.537 4.880 4.340 0.005 0.000 0.256 172 L C -0.894 175.891 176.870 -0.141 0.000 1.010 172 L CA -1.099 53.601 54.840 -0.233 0.000 0.826 172 L CB 2.140 43.947 42.059 -0.419 0.000 1.405 172 L HN 0.710 nan 8.230 nan 0.000 0.410 173 H N 0.733 119.954 119.070 0.252 0.000 2.620 173 H HA 0.251 4.811 4.556 0.005 0.000 0.313 173 H C -2.315 173.082 175.328 0.115 0.000 1.075 173 H CA -1.543 54.610 56.048 0.175 0.000 1.397 173 H CB 0.501 30.343 29.762 0.133 0.000 1.446 173 H HN 0.219 nan 8.280 nan 0.000 0.493 174 P HA -0.039 nan 4.420 nan 0.000 0.267 174 P C 1.140 178.500 177.300 0.100 0.000 1.200 174 P CA 1.118 64.297 63.100 0.133 0.000 0.772 174 P CB 0.733 32.549 31.700 0.193 0.000 0.855 175 G N 0.724 109.556 108.800 0.054 0.000 2.304 175 G HA2 -0.296 3.668 3.960 0.005 0.000 0.252 175 G HA3 -0.296 3.668 3.960 0.005 0.000 0.252 175 G C 0.396 175.311 174.900 0.025 0.000 1.014 175 G CA 0.344 45.467 45.100 0.039 0.000 0.619 175 G HN 0.663 nan 8.290 nan 0.000 0.525 176 Q N 0.863 120.689 119.800 0.043 0.000 2.340 176 Q HA 0.626 4.970 4.340 0.005 0.000 0.249 176 Q C 0.197 176.185 176.000 -0.020 0.000 0.957 176 Q CA 0.026 55.813 55.803 -0.026 0.000 0.882 176 Q CB 0.715 29.424 28.738 -0.049 0.000 1.235 176 Q HN 0.475 nan 8.270 nan 0.000 0.439 177 K N 2.534 122.872 120.400 -0.103 0.000 2.159 177 K HA 0.346 4.669 4.320 0.005 0.000 0.266 177 K C -1.557 174.979 176.600 -0.106 0.000 0.975 177 K CA -0.422 55.862 56.287 -0.004 0.000 0.865 177 K CB 0.626 33.137 32.500 0.019 0.000 1.087 177 K HN 0.566 nan 8.250 nan 0.000 0.446 178 Y N 2.832 123.148 120.300 0.026 0.000 2.468 178 Y HA 0.401 4.955 4.550 0.005 0.000 0.342 178 Y C -0.660 175.234 175.900 -0.010 0.000 1.021 178 Y CA -1.012 57.084 58.100 -0.006 0.000 1.079 178 Y CB 1.375 39.820 38.460 -0.026 0.000 1.226 178 Y HN 0.373 nan 8.280 nan 0.000 0.460 179 L N 2.767 124.031 121.223 0.068 0.000 2.309 179 L HA 0.638 4.982 4.340 0.005 0.000 0.282 179 L C -0.663 176.226 176.870 0.032 0.000 1.036 179 L CA -0.624 54.149 54.840 -0.111 0.000 0.806 179 L CB 1.413 43.417 42.059 -0.092 0.000 1.220 179 L HN 0.326 nan 8.230 nan 0.000 0.429 180 V N 2.945 122.803 119.914 -0.093 0.000 2.656 180 V HA 0.620 4.743 4.120 0.005 0.000 0.307 180 V C -0.388 175.628 176.094 -0.131 0.000 1.051 180 V CA -0.743 61.531 62.300 -0.043 0.000 0.893 180 V CB 1.851 33.655 31.823 -0.032 0.000 0.999 180 V HN 0.782 nan 8.190 nan 0.000 0.426 181 Q N 1.842 121.534 119.800 -0.179 0.000 2.484 181 Q HA 0.842 5.185 4.340 0.005 0.000 0.285 181 Q C -1.643 174.342 176.000 -0.025 0.000 1.097 181 Q CA -0.846 54.863 55.803 -0.157 0.000 0.802 181 Q CB 3.320 31.868 28.738 -0.316 0.000 1.444 181 Q HN 0.509 nan 8.270 nan 0.000 0.429 182 V N 1.095 121.052 119.914 0.073 0.000 2.841 182 V HA 0.731 4.854 4.120 0.005 0.000 0.310 182 V C -1.530 174.531 176.094 -0.055 0.000 1.090 182 V CA -0.425 61.819 62.300 -0.095 0.000 0.930 182 V CB 2.025 33.518 31.823 -0.549 0.000 1.014 182 V HN 0.835 nan 8.190 nan 0.000 0.425 183 R N 4.472 124.792 120.500 -0.300 0.000 2.905 183 R HA 0.965 5.308 4.340 0.005 0.000 0.260 183 R C -1.131 175.138 176.300 -0.051 0.000 1.086 183 R CA -0.505 55.385 56.100 -0.351 0.000 0.978 183 R CB 1.586 31.321 30.300 -0.942 0.000 1.215 183 R HN 0.903 nan 8.270 nan 0.000 0.480 184 C N -0.901 118.459 119.300 0.100 0.000 2.994 184 C HA 0.795 5.258 4.460 0.005 0.000 0.305 184 C C -1.031 173.961 174.990 0.002 0.000 1.251 184 C CA -1.044 58.020 59.018 0.076 0.000 1.478 184 C CB 1.782 29.397 27.740 -0.208 0.000 1.922 184 C HN 1.088 nan 8.230 nan 0.000 0.472 185 K N 0.792 120.924 120.400 -0.447 0.000 2.395 185 K HA 0.931 5.254 4.320 0.005 0.000 0.247 185 K C -3.175 173.189 176.600 -0.392 0.000 0.973 185 K CA -1.367 54.547 56.287 -0.621 0.000 0.828 185 K CB 2.043 33.677 32.500 -1.444 0.000 1.272 185 K HN 0.449 nan 8.250 nan 0.000 0.439 186 P HA 0.099 nan 4.420 nan 0.000 0.282 186 P C -0.399 176.682 177.300 -0.364 0.000 1.287 186 P CA -0.296 62.630 63.100 -0.290 0.000 0.792 186 P CB 0.447 31.913 31.700 -0.389 0.000 1.163 187 D N -0.565 119.623 120.400 -0.353 0.000 2.133 187 D HA -0.100 4.543 4.640 0.005 0.000 0.195 187 D C 0.397 176.532 176.300 -0.276 0.000 0.997 187 D CA 1.385 55.219 54.000 -0.277 0.000 0.840 187 D CB -1.025 39.629 40.800 -0.243 0.000 0.947 187 D HN 0.423 nan 8.370 nan 0.000 0.452 188 A N -0.734 121.900 122.820 -0.310 0.000 2.311 188 A HA 0.747 5.070 4.320 0.005 0.000 0.306 188 A C 0.369 177.769 177.584 -0.306 0.000 1.189 188 A CA 0.011 51.893 52.037 -0.258 0.000 0.791 188 A CB 1.210 20.113 19.000 -0.162 0.000 1.172 188 A HN 0.630 nan 8.150 nan 0.000 0.481 189 G N 0.731 109.303 108.800 -0.381 0.000 2.302 189 G HA2 0.312 4.275 3.960 0.005 0.000 0.264 189 G HA3 0.312 4.275 3.960 0.005 0.000 0.264 189 G C -1.533 172.982 174.900 -0.643 0.000 1.335 189 G CA -0.751 44.066 45.100 -0.473 0.000 0.982 189 G HN 0.689 nan 8.290 nan 0.000 0.473 190 Y N -0.414 119.803 120.300 -0.139 0.000 2.387 190 Y HA 0.599 5.153 4.550 0.005 0.000 0.330 190 Y C 0.430 176.243 175.900 -0.144 0.000 1.133 190 Y CA -0.404 57.627 58.100 -0.115 0.000 1.152 190 Y CB 1.125 39.573 38.460 -0.019 0.000 1.215 190 Y HN 0.595 nan 8.280 nan 0.000 0.466 191 W N 2.492 123.814 121.300 0.037 0.000 2.257 191 W HA 0.177 4.840 4.660 0.005 0.000 0.337 191 W C 0.790 177.250 176.519 -0.099 0.000 1.321 191 W CA -0.019 57.269 57.345 -0.094 0.000 1.267 191 W CB 0.475 29.828 29.460 -0.179 0.000 1.187 191 W HN 0.600 nan 8.180 nan 0.000 0.565 192 S N 2.893 118.686 115.700 0.154 0.000 2.606 192 S HA 0.586 5.059 4.470 0.005 0.000 0.257 192 S C 0.388 174.946 174.600 -0.070 0.000 1.327 192 S CA -0.632 57.589 58.200 0.035 0.000 0.984 192 S CB 0.609 63.813 63.200 0.006 0.000 0.941 192 S HN 0.709 nan 8.310 nan 0.000 0.576 193 A N 0.000 122.780 122.820 -0.066 0.000 2.429 193 A HA 0.360 4.683 4.320 0.005 0.000 0.242 193 A C -0.198 177.304 177.584 -0.136 0.000 1.088 193 A CA -0.568 51.415 52.037 -0.091 0.000 0.784 193 A CB -0.434 18.561 19.000 -0.008 0.000 1.038 193 A HN 0.792 nan 8.150 nan 0.000 0.501 194 W N 0.883 122.115 121.300 -0.114 0.000 2.202 194 W HA 0.383 5.046 4.660 0.005 0.000 0.332 194 W C 1.205 177.650 176.519 -0.124 0.000 1.263 194 W CA 0.477 57.722 57.345 -0.166 0.000 1.223 194 W CB 0.704 30.014 29.460 -0.250 0.000 1.128 194 W HN 0.873 nan 8.180 nan 0.000 0.573 195 S N 3.132 118.921 115.700 0.148 0.000 2.587 195 S HA 0.267 4.740 4.470 0.005 0.000 0.260 195 S C -2.202 172.425 174.600 0.044 0.000 1.353 195 S CA -1.294 56.946 58.200 0.066 0.000 0.995 195 S CB 0.115 63.331 63.200 0.026 0.000 0.912 195 S HN 0.178 nan 8.310 nan 0.000 0.568 196 P HA 0.260 nan 4.420 nan 0.000 0.268 196 P C -0.553 176.719 177.300 -0.046 0.000 1.208 196 P CA -0.145 62.960 63.100 0.009 0.000 0.777 196 P CB 0.056 31.776 31.700 0.034 0.000 0.875 197 A N 1.811 124.564 122.820 -0.112 0.000 2.425 197 A HA 0.482 4.805 4.320 0.005 0.000 0.249 197 A C 0.587 177.989 177.584 -0.304 0.000 1.084 197 A CA 0.150 52.003 52.037 -0.307 0.000 0.781 197 A CB -0.505 18.148 19.000 -0.579 0.000 1.019 197 A HN 0.617 nan 8.150 nan 0.000 0.490 198 T N -0.492 113.892 114.554 -0.282 0.000 2.925 198 T HA 0.728 5.081 4.350 0.005 0.000 0.285 198 T C -0.637 173.868 174.700 -0.324 0.000 1.021 198 T CA -0.457 61.542 62.100 -0.168 0.000 1.042 198 T CB 0.654 69.518 68.868 -0.006 0.000 1.037 198 T HN 0.290 nan 8.240 nan 0.000 0.481 199 F N 1.671 121.652 119.950 0.052 0.000 2.469 199 F HA 0.740 5.270 4.527 0.005 0.000 0.332 199 F C -0.129 175.705 175.800 0.056 0.000 1.103 199 F CA -1.241 56.792 58.000 0.055 0.000 0.979 199 F CB 1.797 40.818 39.000 0.034 0.000 1.137 199 F HN 0.539 nan 8.300 nan 0.000 0.463 200 I N 2.724 123.428 120.570 0.222 0.000 2.582 200 I HA 0.329 4.502 4.170 0.005 0.000 0.292 200 I C -1.175 175.030 176.117 0.147 0.000 1.066 200 I CA -0.605 60.786 61.300 0.152 0.000 1.053 200 I CB 1.740 39.797 38.000 0.095 0.000 1.241 200 I HN 0.405 nan 8.210 nan 0.000 0.421 201 Q N 6.909 126.765 119.800 0.095 0.000 2.314 201 Q HA 0.376 4.719 4.340 0.005 0.000 0.257 201 Q C -0.830 175.181 176.000 0.018 0.000 0.975 201 Q CA -0.572 55.269 55.803 0.063 0.000 0.933 201 Q CB 1.421 30.185 28.738 0.042 0.000 1.195 201 Q HN 0.456 nan 8.270 nan 0.000 0.426 202 I N 7.015 127.587 120.570 0.002 0.000 2.363 202 I HA 0.152 4.326 4.170 0.005 0.000 0.292 202 I C -1.806 174.266 176.117 -0.075 0.000 1.075 202 I CA -2.471 58.744 61.300 -0.142 0.000 1.333 202 I CB 0.124 37.973 38.000 -0.253 0.000 1.415 202 I HN 0.216 nan 8.210 nan 0.000 0.502 203 P HA 0.105 nan 4.420 nan 0.000 0.270 203 P C 0.613 177.958 177.300 0.075 0.000 1.223 203 P CA -0.141 62.982 63.100 0.038 0.000 0.785 203 P CB 0.873 32.617 31.700 0.072 0.000 0.923 204 S N -0.395 115.350 115.700 0.075 0.000 2.383 204 S HA -0.092 4.381 4.470 0.005 0.000 0.227 204 S C 0.711 175.382 174.600 0.117 0.000 1.026 204 S CA 1.151 59.401 58.200 0.083 0.000 0.981 204 S CB -0.638 62.596 63.200 0.056 0.000 0.818 204 S HN 0.657 nan 8.310 nan 0.000 0.472 205 D N 0.627 121.098 120.400 0.118 0.000 2.483 205 D HA 0.285 4.928 4.640 0.005 0.000 0.220 205 D C -0.514 175.899 176.300 0.189 0.000 1.173 205 D CA -0.182 53.888 54.000 0.117 0.000 0.964 205 D CB 0.058 40.902 40.800 0.074 0.000 1.046 205 D HN 0.178 nan 8.370 nan 0.000 0.517 206 F N 0.000 119.965 119.950 0.024 0.000 2.286 206 F HA 0.000 4.530 4.527 0.005 0.000 0.279 206 F CA 0.000 58.012 58.000 0.020 0.000 1.383 206 F CB 0.000 39.019 39.000 0.031 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574