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 2pfb_1_A DATA FIRST_RESID 14 DATA SEQUENCE LLQLDNQLCF ALYSANLAMH KLYRGLLKAL DLTYPQYLVM LVLWETDERS DATA SEQUENCE VSEIGERLYL DSATLTPLLK RLQAAGLVTR TRXXXXXXXV IIALTETGRA DATA SEQUENCE LRSKAGAVPE QVFCASASSL DELRQLKQEL EKLRSS 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 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.858 176.870 -0.020 0.000 1.165 14 L CA 0.000 54.830 54.840 -0.018 0.000 0.813 14 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 15 L N 2.078 123.290 121.223 -0.019 0.000 2.289 15 L HA 0.460 4.793 4.340 -0.011 0.000 0.285 15 L C -0.464 176.389 176.870 -0.027 0.000 1.049 15 L CA -0.167 54.660 54.840 -0.022 0.000 0.804 15 L CB 1.569 43.617 42.059 -0.019 0.000 1.195 15 L HN 0.260 nan 8.230 nan 0.000 0.428 16 Q N 4.242 124.022 119.800 -0.034 0.000 2.368 16 Q HA 0.288 4.622 4.340 -0.011 0.000 0.256 16 Q C 0.427 176.398 176.000 -0.048 0.000 0.980 16 Q CA -0.200 55.576 55.803 -0.045 0.000 0.887 16 Q CB 1.774 30.478 28.738 -0.056 0.000 1.221 16 Q HN 0.663 nan 8.270 nan 0.000 0.458 17 L N 1.234 122.430 121.223 -0.045 0.000 2.529 17 L HA 0.131 4.464 4.340 -0.011 0.000 0.223 17 L C 0.423 177.262 176.870 -0.053 0.000 1.113 17 L CA 0.297 55.112 54.840 -0.041 0.000 0.861 17 L CB 0.028 42.069 42.059 -0.030 0.000 1.012 17 L HN 0.671 nan 8.230 nan 0.000 0.461 18 D N -2.559 117.797 120.400 -0.074 0.000 2.610 18 D HA 0.062 4.695 4.640 -0.011 0.000 0.271 18 D C -0.203 175.989 176.300 -0.180 0.000 1.174 18 D CA -0.715 53.226 54.000 -0.098 0.000 0.949 18 D CB 0.588 41.348 40.800 -0.068 0.000 1.430 18 D HN -0.171 nan 8.370 nan 0.000 0.467 19 N N -0.739 117.788 118.700 -0.288 0.000 2.467 19 N HA -0.084 4.650 4.740 -0.011 0.000 0.184 19 N C 1.169 176.209 175.510 -0.784 0.000 1.106 19 N CA -0.022 52.652 53.050 -0.627 0.000 0.892 19 N CB 0.242 38.149 38.487 -0.968 0.000 0.969 19 N HN 0.273 nan 8.380 nan 0.000 0.454 20 Q N 0.896 120.484 119.800 -0.352 0.000 2.135 20 Q HA -0.149 4.185 4.340 -0.011 0.000 0.204 20 Q C 2.087 178.040 176.000 -0.079 0.000 0.981 20 Q CA 1.038 56.762 55.803 -0.131 0.000 0.856 20 Q CB -0.417 28.317 28.738 -0.008 0.000 0.902 20 Q HN 0.460 nan 8.270 nan 0.000 0.425 21 L N -0.323 120.838 121.223 -0.103 0.000 2.109 21 L HA -0.138 4.195 4.340 -0.011 0.000 0.207 21 L C 2.233 179.084 176.870 -0.032 0.000 1.086 21 L CA 1.162 55.975 54.840 -0.044 0.000 0.760 21 L CB -0.200 41.831 42.059 -0.046 0.000 0.910 21 L HN 0.168 nan 8.230 nan 0.000 0.437 22 C N -0.827 118.404 119.300 -0.115 0.000 2.440 22 C HA -0.106 4.348 4.460 -0.011 0.000 0.278 22 C C 2.486 177.541 174.990 0.108 0.000 1.295 22 C CA 0.201 59.186 59.018 -0.056 0.000 1.738 22 C CB -1.127 26.519 27.740 -0.156 0.000 1.987 22 C HN 0.538 nan 8.230 nan 0.000 0.492 23 F N 1.871 121.851 119.950 0.049 0.000 2.146 23 F HA -0.015 4.505 4.527 -0.012 0.000 0.298 23 F C 2.547 178.406 175.800 0.099 0.000 1.096 23 F CA 0.980 59.023 58.000 0.072 0.000 1.275 23 F CB -1.574 37.450 39.000 0.041 0.000 1.008 23 F HN 0.175 nan 8.300 nan 0.000 0.480 24 A N 0.203 123.169 122.820 0.244 0.000 1.933 24 A HA -0.140 4.173 4.320 -0.011 0.000 0.218 24 A C 2.313 179.968 177.584 0.118 0.000 1.175 24 A CA 1.393 53.519 52.037 0.149 0.000 0.628 24 A CB -1.105 17.950 19.000 0.092 0.000 0.814 24 A HN 0.444 nan 8.150 nan 0.000 0.444 25 L N -1.882 119.412 121.223 0.119 0.000 2.046 25 L HA -0.180 4.153 4.340 -0.011 0.000 0.208 25 L C 2.478 179.413 176.870 0.107 0.000 1.077 25 L CA 2.275 57.172 54.840 0.095 0.000 0.747 25 L CB -0.423 41.688 42.059 0.086 0.000 0.896 25 L HN 0.530 nan 8.230 nan 0.000 0.432 26 Y N -0.049 120.292 120.300 0.069 0.000 2.145 26 Y HA -0.280 4.264 4.550 -0.010 0.000 0.286 26 Y C 2.972 178.887 175.900 0.025 0.000 1.145 26 Y CA 1.882 60.011 58.100 0.047 0.000 1.148 26 Y CB -0.495 38.005 38.460 0.067 0.000 0.981 26 Y HN 0.316 nan 8.280 nan 0.000 0.507 27 S N -0.059 115.660 115.700 0.032 0.000 2.368 27 S HA -0.208 4.255 4.470 -0.011 0.000 0.225 27 S C 2.245 176.788 174.600 -0.097 0.000 1.030 27 S CA 1.356 59.527 58.200 -0.047 0.000 0.999 27 S CB -0.846 62.395 63.200 0.069 0.000 0.844 27 S HN 0.633 nan 8.310 nan 0.000 0.459 28 A N 1.343 124.138 122.820 -0.041 0.000 1.898 28 A HA -0.089 4.224 4.320 -0.011 0.000 0.216 28 A C 1.988 179.541 177.584 -0.052 0.000 1.181 28 A CA 1.957 53.977 52.037 -0.027 0.000 0.620 28 A CB -1.162 17.842 19.000 0.007 0.000 0.819 28 A HN 0.687 nan 8.150 nan 0.000 0.442 29 N N -0.658 117.989 118.700 -0.088 0.000 2.244 29 N HA -0.105 4.628 4.740 -0.011 0.000 0.183 29 N C 1.510 176.940 175.510 -0.134 0.000 1.016 29 N CA 1.198 54.205 53.050 -0.071 0.000 0.866 29 N CB -0.254 38.195 38.487 -0.064 0.000 0.980 29 N HN 0.309 nan 8.380 nan 0.000 0.430 30 L N 0.260 121.278 121.223 -0.341 0.000 2.093 30 L HA 0.151 4.484 4.340 -0.011 0.000 0.208 30 L C 2.026 178.812 176.870 -0.140 0.000 1.085 30 L CA 1.669 56.288 54.840 -0.367 0.000 0.755 30 L CB -0.943 40.806 42.059 -0.516 0.000 0.904 30 L HN 0.207 nan 8.230 nan 0.000 0.435 31 A N -1.076 121.687 122.820 -0.096 0.000 1.969 31 A HA -0.154 4.159 4.320 -0.011 0.000 0.218 31 A C 2.188 179.781 177.584 0.014 0.000 1.169 31 A CA 1.722 53.740 52.037 -0.032 0.000 0.635 31 A CB -0.463 18.522 19.000 -0.024 0.000 0.810 31 A HN 0.435 nan 8.150 nan 0.000 0.445 32 M N -1.000 118.612 119.600 0.020 0.000 2.132 32 M HA -0.111 4.363 4.480 -0.011 0.000 0.263 32 M C 1.974 178.312 176.300 0.064 0.000 1.065 32 M CA 1.645 56.989 55.300 0.072 0.000 1.122 32 M CB -1.407 31.221 32.600 0.046 0.000 1.365 32 M HN 0.575 nan 8.290 nan 0.000 0.411 33 H N -0.106 118.824 119.070 -0.234 0.000 2.321 33 H HA -0.099 4.451 4.556 -0.009 0.000 0.300 33 H C 2.082 177.399 175.328 -0.018 0.000 1.087 33 H CA 1.613 57.517 56.048 -0.240 0.000 1.319 33 H CB -0.082 29.492 29.762 -0.314 0.000 1.379 33 H HN 0.105 nan 8.280 nan 0.000 0.501 34 K N 0.208 120.664 120.400 0.093 0.000 2.097 34 K HA -0.096 4.218 4.320 -0.011 0.000 0.206 34 K C 2.012 178.638 176.600 0.044 0.000 1.049 34 K CA 0.632 56.951 56.287 0.052 0.000 0.933 34 K CB -0.514 31.994 32.500 0.014 0.000 0.717 34 K HN 0.119 nan 8.250 nan 0.000 0.442 35 L N -0.641 120.616 121.223 0.056 0.000 2.083 35 L HA -0.148 4.186 4.340 -0.011 0.000 0.209 35 L C 1.337 178.129 176.870 -0.131 0.000 1.083 35 L CA 1.813 56.640 54.840 -0.022 0.000 0.752 35 L CB -0.263 41.806 42.059 0.017 0.000 0.899 35 L HN 0.234 nan 8.230 nan 0.000 0.433 36 Y N -1.466 118.871 120.300 0.062 0.000 2.457 36 Y HA 0.159 4.700 4.550 -0.015 0.000 0.263 36 Y C 2.397 178.308 175.900 0.018 0.000 1.164 36 Y CA 0.164 58.297 58.100 0.056 0.000 1.274 36 Y CB -0.124 38.424 38.460 0.146 0.000 1.097 36 Y HN 0.125 nan 8.280 nan 0.000 0.523 37 R N 0.274 120.847 120.500 0.121 0.000 2.103 37 R HA -0.160 4.174 4.340 -0.011 0.000 0.242 37 R C 2.424 178.749 176.300 0.042 0.000 1.142 37 R CA 1.755 57.906 56.100 0.085 0.000 0.960 37 R CB -0.655 29.684 30.300 0.065 0.000 0.858 37 R HN 0.462 nan 8.270 nan 0.000 0.439 38 G N 0.870 109.675 108.800 0.007 0.000 2.433 38 G HA2 -0.281 3.672 3.960 -0.011 0.000 0.216 38 G HA3 -0.281 3.672 3.960 -0.011 0.000 0.216 38 G C 1.281 176.178 174.900 -0.007 0.000 1.186 38 G CA 0.796 45.892 45.100 -0.007 0.000 0.779 38 G HN 0.333 nan 8.290 nan 0.000 0.543 39 L N 0.520 121.730 121.223 -0.022 0.000 2.046 39 L HA 0.090 4.423 4.340 -0.011 0.000 0.208 39 L C 2.713 179.572 176.870 -0.017 0.000 1.077 39 L CA 1.387 56.216 54.840 -0.019 0.000 0.747 39 L CB -0.425 41.616 42.059 -0.030 0.000 0.896 39 L HN 0.220 nan 8.230 nan 0.000 0.432 40 L N -0.260 120.953 121.223 -0.016 0.000 2.042 40 L HA -0.255 4.079 4.340 -0.011 0.000 0.210 40 L C 2.684 179.566 176.870 0.020 0.000 1.076 40 L CA 1.876 56.705 54.840 -0.018 0.000 0.749 40 L CB -0.793 41.283 42.059 0.029 0.000 0.893 40 L HN 0.357 nan 8.230 nan 0.000 0.432 41 K N 0.587 121.004 120.400 0.027 0.000 2.057 41 K HA -0.200 4.113 4.320 -0.011 0.000 0.207 41 K C 2.114 178.730 176.600 0.026 0.000 1.049 41 K CA 1.452 57.756 56.287 0.029 0.000 0.931 41 K CB -0.082 32.433 32.500 0.026 0.000 0.714 41 K HN 0.276 nan 8.250 nan 0.000 0.440 42 A N 1.092 123.925 122.820 0.022 0.000 1.929 42 A HA -0.033 4.280 4.320 -0.011 0.000 0.216 42 A C 1.988 179.595 177.584 0.039 0.000 1.176 42 A CA 0.984 53.036 52.037 0.025 0.000 0.628 42 A CB -0.339 18.673 19.000 0.019 0.000 0.816 42 A HN 0.330 nan 8.150 nan 0.000 0.444 43 L N -1.317 119.934 121.223 0.048 0.000 2.492 43 L HA 0.030 4.363 4.340 -0.011 0.000 0.223 43 L C 0.616 177.528 176.870 0.070 0.000 1.132 43 L CA 0.650 55.537 54.840 0.078 0.000 0.850 43 L CB -0.318 41.812 42.059 0.118 0.000 0.966 43 L HN 0.469 nan 8.230 nan 0.000 0.454 44 D N 0.542 120.972 120.400 0.051 0.000 2.746 44 D HA -0.181 4.453 4.640 -0.011 0.000 0.236 44 D C -0.625 175.703 176.300 0.047 0.000 1.129 44 D CA 0.639 54.666 54.000 0.045 0.000 0.691 44 D CB -0.991 39.834 40.800 0.041 0.000 1.077 44 D HN 0.160 nan 8.370 nan 0.000 0.432 45 L N -0.552 120.701 121.223 0.050 0.000 2.333 45 L HA 0.650 4.983 4.340 -0.011 0.000 0.263 45 L C 1.069 177.972 176.870 0.055 0.000 1.014 45 L CA -0.653 54.217 54.840 0.050 0.000 0.820 45 L CB 2.006 44.105 42.059 0.067 0.000 1.352 45 L HN 0.146 nan 8.230 nan 0.000 0.421 46 T N -3.372 111.219 114.554 0.061 0.000 2.881 46 T HA 0.191 4.534 4.350 -0.011 0.000 0.278 46 T C 0.875 175.644 174.700 0.115 0.000 0.982 46 T CA -0.269 61.891 62.100 0.100 0.000 0.989 46 T CB 1.049 69.977 68.868 0.101 0.000 1.058 46 T HN 0.500 nan 8.240 nan 0.000 0.529 47 Y N 2.502 122.810 120.300 0.013 0.000 2.081 47 Y HA 0.008 4.552 4.550 -0.010 0.000 0.280 47 Y C -0.939 174.942 175.900 -0.031 0.000 1.163 47 Y CA 1.713 59.778 58.100 -0.059 0.000 1.135 47 Y CB -1.606 36.702 38.460 -0.252 0.000 0.970 47 Y HN 0.534 nan 8.280 nan 0.000 0.498 48 P HA -0.189 nan 4.420 nan 0.000 0.215 48 P C 1.307 178.533 177.300 -0.124 0.000 1.153 48 P CA 2.331 65.413 63.100 -0.030 0.000 0.853 48 P CB -0.103 31.639 31.700 0.069 0.000 0.788 49 Q N -2.008 117.750 119.800 -0.071 0.000 2.124 49 Q HA -0.218 4.115 4.340 -0.011 0.000 0.202 49 Q C 2.108 177.999 176.000 -0.181 0.000 0.977 49 Q CA 1.404 57.145 55.803 -0.103 0.000 0.850 49 Q CB -0.675 28.038 28.738 -0.041 0.000 0.901 49 Q HN 0.339 nan 8.270 nan 0.000 0.429 50 Y N 0.724 120.826 120.300 -0.331 0.000 2.242 50 Y HA -0.202 4.340 4.550 -0.014 0.000 0.291 50 Y C 1.751 177.283 175.900 -0.614 0.000 1.137 50 Y CA 0.984 58.815 58.100 -0.448 0.000 1.181 50 Y CB 0.133 38.338 38.460 -0.426 0.000 0.989 50 Y HN 0.043 nan 8.280 nan 0.000 0.527 51 L N -1.189 119.661 121.223 -0.621 0.000 2.046 51 L HA -0.232 4.101 4.340 -0.011 0.000 0.208 51 L C 2.271 178.802 176.870 -0.566 0.000 1.077 51 L CA 1.018 55.446 54.840 -0.688 0.000 0.747 51 L CB -0.805 40.962 42.059 -0.487 0.000 0.896 51 L HN 0.128 nan 8.230 nan 0.000 0.432 52 V N -0.554 119.094 119.914 -0.443 0.000 2.343 52 V HA -0.282 3.831 4.120 -0.011 0.000 0.247 52 V C 2.623 178.397 176.094 -0.532 0.000 1.051 52 V CA 1.472 63.539 62.300 -0.388 0.000 1.036 52 V CB -0.407 31.247 31.823 -0.281 0.000 0.654 52 V HN 0.367 nan 8.190 nan 0.000 0.451 53 M N -0.737 118.434 119.600 -0.715 0.000 2.159 53 M HA -0.118 4.355 4.480 -0.011 0.000 0.263 53 M C 2.201 177.706 176.300 -1.325 0.000 1.063 53 M CA 1.729 56.346 55.300 -1.139 0.000 1.110 53 M CB -1.174 30.610 32.600 -1.361 0.000 1.374 53 M HN 0.291 nan 8.290 nan 0.000 0.411 54 L N -0.783 119.809 121.223 -1.051 0.000 2.046 54 L HA -0.200 4.134 4.340 -0.011 0.000 0.208 54 L C 2.489 179.135 176.870 -0.372 0.000 1.077 54 L CA 0.822 55.275 54.840 -0.645 0.000 0.747 54 L CB -0.778 40.830 42.059 -0.752 0.000 0.896 54 L HN 0.069 nan 8.230 nan 0.000 0.432 55 V N 0.038 119.715 119.914 -0.395 0.000 2.343 55 V HA -0.283 3.830 4.120 -0.011 0.000 0.247 55 V C 2.335 178.307 176.094 -0.203 0.000 1.051 55 V CA 1.658 63.805 62.300 -0.255 0.000 1.036 55 V CB -0.387 31.286 31.823 -0.250 0.000 0.654 55 V HN 0.355 nan 8.190 nan 0.000 0.451 56 L N -1.721 119.331 121.223 -0.285 0.000 2.156 56 L HA -0.117 4.216 4.340 -0.011 0.000 0.208 56 L C 2.473 179.311 176.870 -0.054 0.000 1.095 56 L CA 1.190 55.910 54.840 -0.201 0.000 0.770 56 L CB -0.495 41.399 42.059 -0.274 0.000 0.914 56 L HN 0.410 nan 8.230 nan 0.000 0.439 57 W N 1.186 122.408 121.300 -0.130 0.000 2.465 57 W HA -0.123 4.542 4.660 0.008 0.000 0.268 57 W C 2.466 178.934 176.519 -0.086 0.000 1.242 57 W CA 1.223 58.505 57.345 -0.104 0.000 1.248 57 W CB -0.434 28.952 29.460 -0.123 0.000 1.118 57 W HN 0.458 nan 8.180 nan 0.000 0.587 58 E N -0.099 120.165 120.200 0.108 0.000 2.140 58 E HA -0.033 4.310 4.350 -0.011 0.000 0.191 58 E C 0.261 176.874 176.600 0.022 0.000 0.973 58 E CA 1.366 57.796 56.400 0.049 0.000 0.829 58 E CB -0.342 29.363 29.700 0.009 0.000 0.781 58 E HN 0.006 nan 8.360 nan 0.000 0.466 59 T N -0.345 114.209 114.554 -0.000 0.000 3.355 59 T HA 0.250 4.593 4.350 -0.011 0.000 0.324 59 T C -1.162 173.524 174.700 -0.023 0.000 0.932 59 T CA -1.068 61.025 62.100 -0.012 0.000 1.032 59 T CB 1.600 70.451 68.868 -0.028 0.000 1.027 59 T HN -0.059 nan 8.240 nan 0.000 0.456 60 D N 1.975 122.373 120.400 -0.005 0.000 2.377 60 D HA 0.214 4.848 4.640 -0.011 0.000 0.245 60 D C 0.289 176.574 176.300 -0.024 0.000 1.196 60 D CA 0.034 54.027 54.000 -0.012 0.000 0.962 60 D CB 0.489 41.297 40.800 0.013 0.000 1.127 60 D HN 0.783 nan 8.370 nan 0.000 0.471 61 E N 0.003 120.186 120.200 -0.029 0.000 2.291 61 E HA -0.221 4.122 4.350 -0.011 0.000 0.181 61 E C -0.509 176.069 176.600 -0.037 0.000 1.480 61 E CA 0.354 56.736 56.400 -0.030 0.000 0.674 61 E CB -0.514 29.174 29.700 -0.019 0.000 1.108 61 E HN 0.239 nan 8.360 nan 0.000 0.357 62 R N 0.700 121.170 120.500 -0.050 0.000 2.604 62 R HA 0.415 4.748 4.340 -0.011 0.000 0.287 62 R C 0.546 176.814 176.300 -0.053 0.000 0.970 62 R CA -0.517 55.550 56.100 -0.055 0.000 0.946 62 R CB 1.547 31.803 30.300 -0.073 0.000 1.127 62 R HN 0.330 nan 8.270 nan 0.000 0.473 63 S N -0.381 115.290 115.700 -0.047 0.000 2.603 63 S HA 0.082 4.545 4.470 -0.011 0.000 0.268 63 S C 1.428 175.997 174.600 -0.051 0.000 1.317 63 S CA -0.816 57.358 58.200 -0.043 0.000 1.012 63 S CB 0.964 64.142 63.200 -0.035 0.000 0.926 63 S HN 0.288 nan 8.310 nan 0.000 0.539 64 V N 1.760 121.646 119.914 -0.047 0.000 2.469 64 V HA -0.145 3.968 4.120 -0.011 0.000 0.251 64 V C 2.861 178.924 176.094 -0.051 0.000 1.064 64 V CA 2.234 64.503 62.300 -0.051 0.000 1.066 64 V CB -1.203 30.595 31.823 -0.041 0.000 0.667 64 V HN 1.038 nan 8.190 nan 0.000 0.461 65 S N -0.360 115.314 115.700 -0.043 0.000 2.355 65 S HA -0.228 4.235 4.470 -0.011 0.000 0.222 65 S C 1.957 176.526 174.600 -0.053 0.000 1.031 65 S CA 1.893 60.069 58.200 -0.040 0.000 0.993 65 S CB -0.200 62.982 63.200 -0.030 0.000 0.859 65 S HN 0.736 nan 8.310 nan 0.000 0.453 66 E N 0.491 120.657 120.200 -0.057 0.000 2.077 66 E HA -0.112 4.231 4.350 -0.011 0.000 0.193 66 E C 2.083 178.625 176.600 -0.095 0.000 0.989 66 E CA 1.514 57.873 56.400 -0.069 0.000 0.800 66 E CB -0.297 29.366 29.700 -0.062 0.000 0.746 66 E HN 0.572 nan 8.360 nan 0.000 0.452 67 I N 0.948 121.459 120.570 -0.098 0.000 2.163 67 I HA -0.209 3.954 4.170 -0.011 0.000 0.243 67 I C 2.601 178.638 176.117 -0.133 0.000 1.085 67 I CA 1.285 62.511 61.300 -0.124 0.000 1.347 67 I CB -0.631 37.297 38.000 -0.120 0.000 1.044 67 I HN 0.176 nan 8.210 nan 0.000 0.408 68 G N 0.333 109.072 108.800 -0.101 0.000 2.422 68 G HA2 -0.226 3.728 3.960 -0.011 0.000 0.218 68 G HA3 -0.226 3.728 3.960 -0.011 0.000 0.218 68 G C 1.514 176.344 174.900 -0.116 0.000 1.146 68 G CA 0.618 45.665 45.100 -0.088 0.000 0.769 68 G HN 0.438 nan 8.290 nan 0.000 0.547 69 E N -0.195 119.933 120.200 -0.120 0.000 2.106 69 E HA -0.101 4.242 4.350 -0.011 0.000 0.192 69 E C 2.613 179.021 176.600 -0.321 0.000 0.984 69 E CA 0.703 57.016 56.400 -0.145 0.000 0.806 69 E CB -0.052 29.593 29.700 -0.093 0.000 0.750 69 E HN 0.205 nan 8.360 nan 0.000 0.458 70 R N 0.977 121.299 120.500 -0.298 0.000 2.092 70 R HA -0.037 4.296 4.340 -0.011 0.000 0.231 70 R C 1.859 177.825 176.300 -0.557 0.000 1.119 70 R CA 1.105 56.978 56.100 -0.377 0.000 0.970 70 R CB -0.147 30.013 30.300 -0.233 0.000 0.864 70 R HN 0.147 nan 8.270 nan 0.000 0.440 71 L N -0.968 120.016 121.223 -0.398 0.000 2.592 71 L HA 0.159 4.492 4.340 -0.011 0.000 0.227 71 L C -0.166 176.611 176.870 -0.155 0.000 1.127 71 L CA -0.066 54.610 54.840 -0.274 0.000 0.884 71 L CB -0.006 41.966 42.059 -0.146 0.000 1.065 71 L HN 0.251 nan 8.230 nan 0.000 0.457 72 Y N -0.839 119.456 120.300 -0.009 0.000 3.689 72 Y HA -0.233 4.310 4.550 -0.011 0.000 0.221 72 Y C 0.048 175.951 175.900 0.004 0.000 1.247 72 Y CA -0.212 57.890 58.100 0.002 0.000 1.671 72 Y CB -2.173 36.295 38.460 0.013 0.000 1.521 72 Y HN 0.122 nan 8.280 nan 0.000 0.632 73 L N 0.904 122.165 121.223 0.064 0.000 2.362 73 L HA 0.476 4.809 4.340 -0.011 0.000 0.271 73 L C 0.115 176.998 176.870 0.022 0.000 1.002 73 L CA -1.208 53.659 54.840 0.047 0.000 0.818 73 L CB 1.674 43.744 42.059 0.017 0.000 1.298 73 L HN 0.109 nan 8.230 nan 0.000 0.420 74 D N -0.355 120.061 120.400 0.026 0.000 2.354 74 D HA 0.077 4.711 4.640 -0.011 0.000 0.247 74 D C 0.971 177.272 176.300 0.002 0.000 1.138 74 D CA -0.572 53.437 54.000 0.015 0.000 0.958 74 D CB 1.206 42.018 40.800 0.020 0.000 1.144 74 D HN 0.385 nan 8.370 nan 0.000 0.458 75 S N 0.321 116.019 115.700 -0.003 0.000 2.387 75 S HA -0.277 4.186 4.470 -0.011 0.000 0.230 75 S C 1.954 176.551 174.600 -0.006 0.000 1.035 75 S CA 1.463 59.657 58.200 -0.010 0.000 1.014 75 S CB -0.807 62.387 63.200 -0.009 0.000 0.836 75 S HN 0.598 nan 8.310 nan 0.000 0.466 76 A N -0.101 122.719 122.820 0.001 0.000 1.969 76 A HA -0.028 4.285 4.320 -0.011 0.000 0.218 76 A C 2.299 179.887 177.584 0.006 0.000 1.169 76 A CA 2.037 54.076 52.037 0.004 0.000 0.635 76 A CB -1.069 17.935 19.000 0.008 0.000 0.810 76 A HN 0.592 nan 8.150 nan 0.000 0.445 77 T N -0.493 114.066 114.554 0.008 0.000 2.937 77 T HA 0.021 4.365 4.350 -0.011 0.000 0.260 77 T C 1.740 176.440 174.700 0.001 0.000 1.051 77 T CA 1.061 63.169 62.100 0.013 0.000 1.141 77 T CB -0.176 68.706 68.868 0.023 0.000 0.879 77 T HN 0.222 nan 8.240 nan 0.000 0.459 78 L N 1.330 122.547 121.223 -0.010 0.000 2.072 78 L HA -0.009 4.325 4.340 -0.011 0.000 0.205 78 L C 2.627 179.480 176.870 -0.028 0.000 1.079 78 L CA 1.700 56.523 54.840 -0.028 0.000 0.752 78 L CB -1.222 40.814 42.059 -0.039 0.000 0.906 78 L HN 0.194 nan 8.230 nan 0.000 0.436 79 T N 0.376 114.917 114.554 -0.020 0.000 2.624 79 T HA -0.173 4.171 4.350 -0.011 0.000 0.268 79 T C -0.431 174.259 174.700 -0.017 0.000 1.041 79 T CA 2.228 64.316 62.100 -0.019 0.000 1.159 79 T CB -1.200 67.661 68.868 -0.012 0.000 0.863 79 T HN 0.286 nan 8.240 nan 0.000 0.434 80 P HA 0.053 nan 4.420 nan 0.000 0.217 80 P C 1.511 178.805 177.300 -0.010 0.000 1.150 80 P CA 0.787 63.883 63.100 -0.005 0.000 0.832 80 P CB -0.183 31.519 31.700 0.003 0.000 0.787 81 L N -1.625 119.588 121.223 -0.017 0.000 2.056 81 L HA -0.124 4.210 4.340 -0.011 0.000 0.207 81 L C 2.416 179.261 176.870 -0.042 0.000 1.078 81 L CA 1.209 56.033 54.840 -0.028 0.000 0.749 81 L CB -0.906 41.129 42.059 -0.040 0.000 0.901 81 L HN -0.047 nan 8.230 nan 0.000 0.433 82 L N -0.146 121.049 121.223 -0.046 0.000 2.093 82 L HA -0.198 4.136 4.340 -0.011 0.000 0.208 82 L C 2.660 179.508 176.870 -0.038 0.000 1.085 82 L CA 0.930 55.739 54.840 -0.052 0.000 0.755 82 L CB -0.416 41.612 42.059 -0.052 0.000 0.904 82 L HN 0.190 nan 8.230 nan 0.000 0.435 83 K N 0.737 121.121 120.400 -0.027 0.000 2.097 83 K HA -0.152 4.162 4.320 -0.011 0.000 0.206 83 K C 2.126 178.716 176.600 -0.016 0.000 1.049 83 K CA 1.465 57.741 56.287 -0.019 0.000 0.933 83 K CB -0.068 32.424 32.500 -0.012 0.000 0.717 83 K HN 0.127 nan 8.250 nan 0.000 0.442 84 R N -0.243 120.247 120.500 -0.016 0.000 2.090 84 R HA 0.051 4.385 4.340 -0.011 0.000 0.228 84 R C 2.298 178.587 176.300 -0.017 0.000 1.110 84 R CA 1.232 57.326 56.100 -0.011 0.000 0.973 84 R CB -0.281 30.016 30.300 -0.006 0.000 0.869 84 R HN 0.189 nan 8.270 nan 0.000 0.440 85 L N 0.604 121.808 121.223 -0.032 0.000 2.141 85 L HA -0.168 4.166 4.340 -0.011 0.000 0.209 85 L C 2.413 179.265 176.870 -0.029 0.000 1.094 85 L CA 1.296 56.112 54.840 -0.041 0.000 0.763 85 L CB -0.283 41.732 42.059 -0.073 0.000 0.908 85 L HN 0.232 nan 8.230 nan 0.000 0.437 86 Q N -0.330 119.454 119.800 -0.027 0.000 2.079 86 Q HA -0.156 4.178 4.340 -0.011 0.000 0.200 86 Q C 2.429 178.423 176.000 -0.010 0.000 0.974 86 Q CA 1.461 57.253 55.803 -0.019 0.000 0.840 86 Q CB -0.211 28.515 28.738 -0.019 0.000 0.898 86 Q HN 0.548 nan 8.270 nan 0.000 0.430 87 A N 0.857 123.672 122.820 -0.008 0.000 2.019 87 A HA -0.053 4.261 4.320 -0.011 0.000 0.219 87 A C 2.099 179.684 177.584 0.002 0.000 1.164 87 A CA 1.450 53.486 52.037 -0.002 0.000 0.644 87 A CB -0.418 18.581 19.000 -0.001 0.000 0.805 87 A HN 0.366 nan 8.150 nan 0.000 0.449 88 A N -1.725 121.095 122.820 0.001 0.000 2.251 88 A HA 0.417 4.730 4.320 -0.011 0.000 0.209 88 A C 1.736 179.326 177.584 0.010 0.000 1.187 88 A CA 1.112 53.153 52.037 0.008 0.000 0.823 88 A CB -0.887 18.118 19.000 0.009 0.000 0.846 88 A HN 1.847 nan 8.150 nan 0.000 0.486 89 G N -0.976 107.827 108.800 0.005 0.000 2.176 89 G HA2 -0.248 3.706 3.960 -0.011 0.000 0.252 89 G HA3 -0.248 3.706 3.960 -0.011 0.000 0.252 89 G C 0.596 175.503 174.900 0.011 0.000 1.024 89 G CA 0.588 45.692 45.100 0.007 0.000 0.755 89 G HN 0.469 nan 8.290 nan 0.000 0.507 90 L N -1.079 120.146 121.223 0.003 0.000 2.463 90 L HA 0.394 4.727 4.340 -0.011 0.000 0.219 90 L C 1.332 178.194 176.870 -0.013 0.000 1.088 90 L CA 0.959 55.803 54.840 0.005 0.000 0.849 90 L CB 0.316 42.373 42.059 -0.004 0.000 1.012 90 L HN 0.500 nan 8.230 nan 0.000 0.468 91 V N -4.024 115.874 119.914 -0.027 0.000 3.159 91 V HA 0.768 4.882 4.120 -0.011 0.000 0.308 91 V C -0.580 175.498 176.094 -0.027 0.000 1.190 91 V CA -0.472 61.806 62.300 -0.037 0.000 1.037 91 V CB 1.796 33.579 31.823 -0.067 0.000 1.060 91 V HN 0.104 nan 8.190 nan 0.000 0.437 92 T N -0.143 114.395 114.554 -0.026 0.000 2.893 92 T HA 0.726 5.069 4.350 -0.011 0.000 0.291 92 T C -0.650 174.034 174.700 -0.026 0.000 1.028 92 T CA -0.706 61.382 62.100 -0.021 0.000 0.995 92 T CB 2.090 70.950 68.868 -0.014 0.000 1.051 92 T HN 1.109 nan 8.240 nan 0.000 0.470 93 R N 1.273 121.760 120.500 -0.023 0.000 2.393 93 R HA 0.599 4.933 4.340 -0.011 0.000 0.315 93 R C -1.296 174.992 176.300 -0.019 0.000 0.952 93 R CA -0.419 55.666 56.100 -0.025 0.000 0.842 93 R CB 1.184 31.469 30.300 -0.025 0.000 1.163 93 R HN 0.848 nan 8.270 nan 0.000 0.450 94 T N 2.746 117.289 114.554 -0.019 0.000 2.937 94 T HA 0.419 4.762 4.350 -0.011 0.000 0.297 94 T C 0.037 174.728 174.700 -0.016 0.000 0.991 94 T CA -0.616 61.475 62.100 -0.015 0.000 0.990 94 T CB 1.487 70.347 68.868 -0.013 0.000 0.991 94 T HN 0.733 nan 8.240 nan 0.000 0.440 104 I N 3.553 124.107 120.570 -0.026 0.000 2.336 104 I HA 0.610 4.773 4.170 -0.011 0.000 0.292 104 I C -0.293 175.804 176.117 -0.034 0.000 0.991 104 I CA -0.720 60.562 61.300 -0.030 0.000 1.227 104 I CB 1.555 39.541 38.000 -0.024 0.000 1.366 104 I HN 0.055 nan 8.210 nan 0.000 0.466 105 I N 5.698 126.242 120.570 -0.044 0.000 2.336 105 I HA 0.691 4.854 4.170 -0.011 0.000 0.292 105 I C 0.245 176.332 176.117 -0.050 0.000 0.991 105 I CA -0.507 60.762 61.300 -0.051 0.000 1.227 105 I CB 1.086 39.044 38.000 -0.069 0.000 1.366 105 I HN 0.643 nan 8.210 nan 0.000 0.466 106 A N 7.042 129.837 122.820 -0.042 0.000 2.414 106 A HA 0.757 5.070 4.320 -0.011 0.000 0.306 106 A C -0.598 176.969 177.584 -0.028 0.000 1.054 106 A CA -0.634 51.384 52.037 -0.032 0.000 0.724 106 A CB 1.274 20.263 19.000 -0.018 0.000 1.267 106 A HN 0.632 nan 8.150 nan 0.000 0.418 107 L N 1.751 122.964 121.223 -0.017 0.000 2.461 107 L HA 0.304 4.637 4.340 -0.011 0.000 0.272 107 L C 1.434 178.315 176.870 0.017 0.000 1.197 107 L CA -0.068 54.774 54.840 0.003 0.000 0.836 107 L CB 0.800 42.891 42.059 0.053 0.000 1.105 107 L HN 0.953 nan 8.230 nan 0.000 0.477 108 T N -2.090 112.477 114.554 0.022 0.000 2.810 108 T HA 0.181 4.524 4.350 -0.011 0.000 0.277 108 T C 0.890 175.613 174.700 0.038 0.000 0.973 108 T CA -0.753 61.360 62.100 0.022 0.000 0.949 108 T CB 0.904 69.783 68.868 0.018 0.000 1.075 108 T HN 0.627 nan 8.240 nan 0.000 0.537 109 E N 0.068 120.286 120.200 0.030 0.000 2.110 109 E HA -0.119 4.224 4.350 -0.011 0.000 0.193 109 E C 2.147 178.774 176.600 0.044 0.000 0.988 109 E CA 1.566 57.985 56.400 0.033 0.000 0.804 109 E CB -0.396 29.316 29.700 0.021 0.000 0.745 109 E HN 0.695 nan 8.360 nan 0.000 0.458 110 T N 0.027 114.608 114.554 0.045 0.000 2.904 110 T HA -0.071 4.272 4.350 -0.011 0.000 0.267 110 T C 1.869 176.625 174.700 0.094 0.000 1.059 110 T CA 1.034 63.167 62.100 0.056 0.000 1.137 110 T CB -0.289 68.606 68.868 0.045 0.000 0.879 110 T HN 0.347 nan 8.240 nan 0.000 0.467 111 G N 1.376 110.237 108.800 0.102 0.000 2.408 111 G HA2 -0.167 3.787 3.960 -0.011 0.000 0.217 111 G HA3 -0.167 3.787 3.960 -0.011 0.000 0.217 111 G C 1.737 176.815 174.900 0.298 0.000 1.150 111 G CA 0.158 45.357 45.100 0.166 0.000 0.776 111 G HN 0.392 nan 8.290 nan 0.000 0.542 112 R N 0.308 120.922 120.500 0.189 0.000 2.090 112 R HA 0.089 4.423 4.340 -0.011 0.000 0.228 112 R C 2.973 179.309 176.300 0.059 0.000 1.110 112 R CA 1.003 57.198 56.100 0.158 0.000 0.973 112 R CB -0.274 30.074 30.300 0.080 0.000 0.869 112 R HN 0.339 nan 8.270 nan 0.000 0.440 113 A N 1.085 123.937 122.820 0.054 0.000 2.015 113 A HA -0.121 4.192 4.320 -0.011 0.000 0.219 113 A C 2.015 179.601 177.584 0.003 0.000 1.163 113 A CA 0.778 52.820 52.037 0.009 0.000 0.646 113 A CB -0.310 18.702 19.000 0.021 0.000 0.806 113 A HN 0.201 nan 8.150 nan 0.000 0.448 114 L N 0.098 121.379 121.223 0.096 0.000 2.127 114 L HA -0.141 4.192 4.340 -0.011 0.000 0.211 114 L C 2.377 179.232 176.870 -0.025 0.000 1.089 114 L CA 2.185 57.116 54.840 0.152 0.000 0.757 114 L CB -0.595 41.678 42.059 0.357 0.000 0.899 114 L HN 0.506 nan 8.230 nan 0.000 0.434 115 R N -0.596 119.673 120.500 -0.386 0.000 2.103 115 R HA -0.206 4.128 4.340 -0.011 0.000 0.242 115 R C 2.342 178.311 176.300 -0.551 0.000 1.142 115 R CA 1.843 57.244 56.100 -1.164 0.000 0.960 115 R CB -0.390 29.055 30.300 -1.424 0.000 0.858 115 R HN 0.659 nan 8.270 nan 0.000 0.439 116 S N -0.076 115.445 115.700 -0.299 0.000 2.474 116 S HA -0.071 4.392 4.470 -0.011 0.000 0.235 116 S C 1.382 175.921 174.600 -0.103 0.000 0.997 116 S CA 0.926 59.023 58.200 -0.171 0.000 0.949 116 S CB -0.023 63.111 63.200 -0.110 0.000 0.766 116 S HN 0.405 nan 8.310 nan 0.000 0.517 117 K N 0.927 121.282 120.400 -0.076 0.000 2.400 117 K HA 0.309 4.623 4.320 -0.011 0.000 0.194 117 K C 1.394 178.002 176.600 0.014 0.000 1.033 117 K CA 0.657 56.937 56.287 -0.011 0.000 1.021 117 K CB 0.017 32.533 32.500 0.028 0.000 0.808 117 K HN 0.467 nan 8.250 nan 0.000 0.505 118 A N 1.390 124.208 122.820 -0.004 0.000 2.500 118 A HA 0.447 4.760 4.320 -0.011 0.000 0.267 118 A C 0.565 178.178 177.584 0.049 0.000 1.290 118 A CA 0.308 52.395 52.037 0.083 0.000 0.928 118 A CB 0.103 19.252 19.000 0.247 0.000 1.066 118 A HN 0.308 nan 8.150 nan 0.000 0.516 119 G N -2.157 106.634 108.800 -0.015 0.000 2.498 119 G HA2 0.312 4.265 3.960 -0.011 0.000 0.651 119 G HA3 0.312 4.265 3.960 -0.011 0.000 0.651 119 G C 0.762 175.625 174.900 -0.061 0.000 1.284 119 G CA -0.233 44.859 45.100 -0.014 0.000 0.950 119 G HN 1.188 nan 8.290 nan 0.000 0.511 120 A N -1.301 121.495 122.820 -0.040 0.000 1.872 120 A HA 0.451 4.764 4.320 -0.011 0.000 0.214 120 A C 1.418 178.959 177.584 -0.071 0.000 1.187 120 A CA 2.673 54.676 52.037 -0.056 0.000 0.614 120 A CB -0.104 18.878 19.000 -0.030 0.000 0.826 120 A HN 1.820 nan 8.150 nan 0.000 0.442 121 V N 0.579 120.474 119.914 -0.032 0.000 2.464 121 V HA 0.175 4.289 4.120 -0.011 0.000 0.255 121 V C -1.941 174.175 176.094 0.036 0.000 0.946 121 V CA -0.583 61.705 62.300 -0.020 0.000 0.988 121 V CB 0.967 32.793 31.823 0.006 0.000 1.210 121 V HN 0.332 nan 8.190 nan 0.000 0.523 122 P HA -0.210 nan 4.420 nan 0.000 0.216 122 P C 1.360 178.785 177.300 0.209 0.000 1.150 122 P CA 1.655 64.857 63.100 0.170 0.000 0.837 122 P CB 0.420 32.225 31.700 0.176 0.000 0.786 123 E N 0.417 120.711 120.200 0.156 0.000 2.347 123 E HA -0.166 4.178 4.350 -0.011 0.000 0.196 123 E C 1.684 178.356 176.600 0.120 0.000 1.008 123 E CA 0.955 57.431 56.400 0.127 0.000 0.852 123 E CB -0.613 29.168 29.700 0.135 0.000 0.783 123 E HN 0.395 nan 8.360 nan 0.000 0.505 124 Q N 0.400 120.269 119.800 0.116 0.000 2.391 124 Q HA 0.062 4.395 4.340 -0.011 0.000 0.211 124 Q C 2.023 178.099 176.000 0.127 0.000 0.908 124 Q CA 0.943 56.807 55.803 0.101 0.000 0.920 124 Q CB 1.011 29.788 28.738 0.065 0.000 1.056 124 Q HN 0.336 nan 8.270 nan 0.000 0.523 125 V N -2.875 117.139 119.914 0.167 0.000 3.578 125 V HA 0.067 4.181 4.120 -0.011 0.000 0.290 125 V C 1.679 177.922 176.094 0.249 0.000 1.376 125 V CA -0.062 62.341 62.300 0.171 0.000 1.083 125 V CB -0.645 31.266 31.823 0.147 0.000 0.911 125 V HN 0.098 nan 8.190 nan 0.000 0.433 126 F N 1.500 121.542 119.950 0.153 0.000 2.027 126 F HA -0.277 4.241 4.527 -0.016 0.000 0.297 126 F C 2.423 178.326 175.800 0.173 0.000 1.129 126 F CA 2.412 60.523 58.000 0.184 0.000 1.195 126 F CB -0.997 38.035 39.000 0.055 0.000 0.960 126 F HN 0.290 nan 8.300 nan 0.000 0.485 127 C N 0.329 119.563 119.300 -0.111 0.000 2.448 127 C HA 0.173 4.627 4.460 -0.011 0.000 0.280 127 C C 3.031 177.972 174.990 -0.080 0.000 1.398 127 C CA 0.828 59.712 59.018 -0.224 0.000 1.774 127 C CB -2.078 25.631 27.740 -0.052 0.000 1.888 127 C HN 0.631 nan 8.230 nan 0.000 0.519 128 A N 0.704 123.526 122.820 0.004 0.000 1.930 128 A HA -0.123 4.190 4.320 -0.011 0.000 0.217 128 A C 2.294 179.888 177.584 0.017 0.000 1.175 128 A CA 2.066 54.115 52.037 0.020 0.000 0.627 128 A CB -0.892 18.135 19.000 0.045 0.000 0.815 128 A HN 0.771 nan 8.150 nan 0.000 0.443 129 S N -0.464 115.258 115.700 0.037 0.000 2.469 129 S HA 0.165 4.629 4.470 -0.011 0.000 0.238 129 S C 1.453 176.060 174.600 0.011 0.000 0.998 129 S CA 1.141 59.365 58.200 0.041 0.000 0.957 129 S CB -0.280 62.983 63.200 0.106 0.000 0.764 129 S HN 0.980 nan 8.310 nan 0.000 0.514 130 A N 1.174 123.985 122.820 -0.014 0.000 2.470 130 A HA 0.475 4.789 4.320 -0.011 0.000 0.251 130 A C 1.948 179.521 177.584 -0.018 0.000 1.245 130 A CA 0.413 52.440 52.037 -0.017 0.000 0.932 130 A CB -0.360 18.620 19.000 -0.034 0.000 1.037 130 A HN 0.621 nan 8.150 nan 0.000 0.522 131 S N -0.275 115.417 115.700 -0.014 0.000 2.400 131 S HA -0.110 4.353 4.470 -0.011 0.000 0.232 131 S C 1.520 176.119 174.600 -0.002 0.000 1.025 131 S CA 1.821 60.017 58.200 -0.006 0.000 0.993 131 S CB -0.413 62.788 63.200 0.000 0.000 0.808 131 S HN 0.319 nan 8.310 nan 0.000 0.478 132 S N 0.954 116.653 115.700 -0.002 0.000 2.605 132 S HA 0.384 4.847 4.470 -0.011 0.000 0.217 132 S C 0.421 175.020 174.600 -0.001 0.000 0.958 132 S CA -0.351 57.849 58.200 -0.001 0.000 0.919 132 S CB -0.405 62.794 63.200 -0.002 0.000 0.780 132 S HN 0.442 nan 8.310 nan 0.000 0.507 133 L N 2.445 123.666 121.223 -0.002 0.000 2.559 133 L HA -0.023 4.311 4.340 -0.011 0.000 0.274 133 L C 1.148 178.019 176.870 0.002 0.000 1.205 133 L CA -0.205 54.634 54.840 -0.001 0.000 0.907 133 L CB 0.398 42.457 42.059 0.000 0.000 1.153 133 L HN 0.162 nan 8.230 nan 0.000 0.490 134 D N 2.308 122.710 120.400 0.002 0.000 2.149 134 D HA -0.184 4.449 4.640 -0.011 0.000 0.198 134 D C 1.722 178.028 176.300 0.009 0.000 0.990 134 D CA 1.458 55.461 54.000 0.005 0.000 0.839 134 D CB 0.273 41.076 40.800 0.005 0.000 0.948 134 D HN 0.584 nan 8.370 nan 0.000 0.460 135 E N 0.375 120.580 120.200 0.008 0.000 2.110 135 E HA -0.131 4.213 4.350 -0.011 0.000 0.193 135 E C 1.940 178.549 176.600 0.015 0.000 0.988 135 E CA 0.239 56.646 56.400 0.013 0.000 0.804 135 E CB -0.197 29.506 29.700 0.004 0.000 0.745 135 E HN 0.145 nan 8.360 nan 0.000 0.458 136 L N 1.210 122.439 121.223 0.010 0.000 2.109 136 L HA -0.084 4.250 4.340 -0.011 0.000 0.207 136 L C 2.210 179.087 176.870 0.012 0.000 1.086 136 L CA 1.640 56.487 54.840 0.011 0.000 0.760 136 L CB -0.290 41.773 42.059 0.006 0.000 0.910 136 L HN 0.046 nan 8.230 nan 0.000 0.437 137 R N -0.963 119.543 120.500 0.011 0.000 2.115 137 R HA -0.152 4.182 4.340 -0.011 0.000 0.230 137 R C 1.942 178.250 176.300 0.015 0.000 1.111 137 R CA 1.568 57.675 56.100 0.011 0.000 0.976 137 R CB -0.677 29.628 30.300 0.009 0.000 0.870 137 R HN 0.493 nan 8.270 nan 0.000 0.445 138 Q N 0.623 120.434 119.800 0.019 0.000 2.119 138 Q HA -0.109 4.224 4.340 -0.011 0.000 0.201 138 Q C 2.142 178.159 176.000 0.028 0.000 0.972 138 Q CA 1.275 57.093 55.803 0.025 0.000 0.847 138 Q CB -0.096 28.661 28.738 0.032 0.000 0.903 138 Q HN 0.270 nan 8.270 nan 0.000 0.433 139 L N 1.326 122.565 121.223 0.027 0.000 2.027 139 L HA -0.183 4.151 4.340 -0.011 0.000 0.206 139 L C 2.168 179.048 176.870 0.017 0.000 1.074 139 L CA 1.899 56.755 54.840 0.026 0.000 0.745 139 L CB -0.420 41.654 42.059 0.026 0.000 0.898 139 L HN -0.035 nan 8.230 nan 0.000 0.433 140 K N -0.548 119.861 120.400 0.014 0.000 2.147 140 K HA -0.225 4.089 4.320 -0.011 0.000 0.205 140 K C 2.178 178.784 176.600 0.009 0.000 1.049 140 K CA 1.653 57.946 56.287 0.009 0.000 0.936 140 K CB -0.314 32.191 32.500 0.009 0.000 0.722 140 K HN 0.403 nan 8.250 nan 0.000 0.446 141 Q N 0.434 120.241 119.800 0.012 0.000 2.046 141 Q HA -0.089 4.244 4.340 -0.011 0.000 0.200 141 Q C 1.791 177.796 176.000 0.010 0.000 0.975 141 Q CA 1.711 57.521 55.803 0.011 0.000 0.836 141 Q CB -0.044 28.702 28.738 0.015 0.000 0.896 141 Q HN 0.304 nan 8.270 nan 0.000 0.428 142 E N -0.053 120.154 120.200 0.012 0.000 2.085 142 E HA -0.186 4.157 4.350 -0.011 0.000 0.194 142 E C 1.933 178.532 176.600 -0.001 0.000 0.994 142 E CA 0.784 57.189 56.400 0.008 0.000 0.801 142 E CB -0.386 29.321 29.700 0.011 0.000 0.743 142 E HN 0.280 nan 8.360 nan 0.000 0.453 143 L N 1.697 122.920 121.223 -0.000 0.000 2.083 143 L HA -0.156 4.178 4.340 -0.011 0.000 0.209 143 L C 1.918 178.786 176.870 -0.004 0.000 1.083 143 L CA 1.765 56.602 54.840 -0.005 0.000 0.752 143 L CB -0.318 41.738 42.059 -0.004 0.000 0.899 143 L HN 0.039 nan 8.230 nan 0.000 0.433 144 E N -0.529 119.671 120.200 -0.001 0.000 2.077 144 E HA -0.242 4.101 4.350 -0.011 0.000 0.193 144 E C 2.102 178.702 176.600 -0.001 0.000 0.989 144 E CA 1.386 57.786 56.400 -0.000 0.000 0.800 144 E CB -0.124 29.578 29.700 0.002 0.000 0.746 144 E HN 0.511 nan 8.360 nan 0.000 0.452 145 K N 0.628 121.028 120.400 -0.000 0.000 2.097 145 K HA -0.099 4.215 4.320 -0.011 0.000 0.206 145 K C 2.194 178.791 176.600 -0.005 0.000 1.049 145 K CA 0.831 57.118 56.287 -0.001 0.000 0.933 145 K CB -0.078 32.423 32.500 0.001 0.000 0.717 145 K HN 0.107 nan 8.250 nan 0.000 0.442 146 L N 0.513 121.731 121.223 -0.008 0.000 2.056 146 L HA -0.179 4.155 4.340 -0.011 0.000 0.207 146 L C 2.689 179.553 176.870 -0.010 0.000 1.078 146 L CA 1.160 55.993 54.840 -0.012 0.000 0.749 146 L CB -0.315 41.734 42.059 -0.016 0.000 0.901 146 L HN 0.173 nan 8.230 nan 0.000 0.433 147 R N -0.155 120.340 120.500 -0.007 0.000 2.073 147 R HA -0.175 4.158 4.340 -0.011 0.000 0.234 147 R C 2.506 178.803 176.300 -0.005 0.000 1.134 147 R CA 1.900 57.996 56.100 -0.006 0.000 0.952 147 R CB -0.605 29.692 30.300 -0.005 0.000 0.850 147 R HN 0.140 nan 8.270 nan 0.000 0.433 148 S N -0.114 115.584 115.700 -0.003 0.000 2.365 148 S HA -0.124 4.339 4.470 -0.011 0.000 0.225 148 S C 0.822 175.420 174.600 -0.003 0.000 1.039 148 S CA 1.218 59.417 58.200 -0.002 0.000 1.033 148 S CB -0.403 62.796 63.200 -0.001 0.000 0.887 148 S HN 0.657 nan 8.310 nan 0.000 0.447 149 S N 0.000 115.698 115.700 -0.004 0.000 2.498 149 S HA 0.000 4.463 4.470 -0.011 0.000 0.327 149 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 149 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517