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 2xl9_1_A DATA FIRST_RESID 34 DATA SEQUENCE EIHTFDDIPX PKLADPLLIY TPANEIFDIA ScSAKDIGFA IAHAQIPPGG DATA SEQUENCE GPXPHIHYFI NEWFWTPEGG IELFHSTKQY PNXDELPVVG GAGRGDLYSI DATA SEQUENCE QSEPKQLIYS PNHYXHGFVN PTDKTLPIVF VWXRNEVAPD FPYHDGGXRE DATA SEQUENCE YFQAVGPRIX XXXNLPELTN AQRAAFASEA PKYGINQSSY FXEYVNTISD DATA SEQUENCE KLPAQIAKLK NDKDLERXVE VIEAFNRGDK SVTcS 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 34 E HA 0.000 nan 4.350 nan 0.000 0.291 34 E C 0.000 176.624 176.600 0.040 0.000 1.382 34 E CA 0.000 56.415 56.400 0.024 0.000 0.976 34 E CB 0.000 29.708 29.700 0.014 0.000 0.812 35 I N 2.720 123.321 120.570 0.052 0.000 2.365 35 I HA 0.533 4.703 4.170 -0.001 0.000 0.291 35 I C -0.392 175.807 176.117 0.138 0.000 1.004 35 I CA -0.447 60.896 61.300 0.072 0.000 1.311 35 I CB 1.117 39.142 38.000 0.041 0.000 1.401 35 I HN 0.414 nan 8.210 nan 0.000 0.491 36 H N 5.960 125.054 119.070 0.041 0.000 2.620 36 H HA 0.404 4.959 4.556 -0.001 0.000 0.313 36 H C -0.388 175.010 175.328 0.117 0.000 1.075 36 H CA -0.083 56.008 56.048 0.073 0.000 1.397 36 H CB 0.821 30.628 29.762 0.074 0.000 1.446 36 H HN 0.728 nan 8.280 nan 0.000 0.493 37 T N 1.399 115.835 114.554 -0.197 0.000 2.926 37 T HA 0.570 4.920 4.350 -0.001 0.000 0.289 37 T C -1.002 173.631 174.700 -0.110 0.000 1.054 37 T CA -0.881 61.166 62.100 -0.088 0.000 1.015 37 T CB 1.505 70.391 68.868 0.029 0.000 1.167 37 T HN 0.351 nan 8.240 nan 0.000 0.526 38 F N 0.346 120.258 119.950 -0.064 0.000 2.574 38 F HA 0.406 4.932 4.527 -0.001 0.000 0.313 38 F C 0.671 176.459 175.800 -0.019 0.000 1.130 38 F CA -1.073 56.830 58.000 -0.161 0.000 0.936 38 F CB 2.357 41.122 39.000 -0.392 0.000 1.219 38 F HN 0.814 nan 8.300 nan 0.000 0.445 39 D N 1.831 121.994 120.400 -0.395 0.000 2.117 39 D HA -0.087 4.553 4.640 -0.001 0.000 0.197 39 D C -0.399 175.892 176.300 -0.015 0.000 0.987 39 D CA 1.858 55.764 54.000 -0.157 0.000 0.829 39 D CB 0.234 40.879 40.800 -0.258 0.000 0.961 39 D HN 0.561 nan 8.370 nan 0.000 0.460 40 D N -1.773 118.436 120.400 -0.319 0.000 2.787 40 D HA 0.256 4.896 4.640 -0.001 0.000 0.215 40 D C -1.559 174.414 176.300 -0.545 0.000 1.246 40 D CA -0.465 53.302 54.000 -0.389 0.000 0.798 40 D CB 1.056 41.797 40.800 -0.098 0.000 1.649 40 D HN -0.035 nan 8.370 nan 0.000 0.507 41 I N 4.477 124.529 120.570 -0.863 0.000 2.390 41 I HA 0.384 4.554 4.170 -0.001 0.000 0.283 41 I C -2.012 174.079 176.117 -0.045 0.000 1.016 41 I CA -1.751 59.283 61.300 -0.443 0.000 1.151 41 I CB 1.398 39.041 38.000 -0.596 0.000 1.293 41 I HN 0.206 nan 8.210 nan 0.000 0.458 45 K N 2.766 123.340 120.400 0.291 0.000 2.250 45 K HA 0.387 4.707 4.320 -0.001 0.000 0.280 45 K C 0.007 176.797 176.600 0.317 0.000 1.098 45 K CA -0.397 56.008 56.287 0.197 0.000 0.916 45 K CB -0.430 32.125 32.500 0.091 0.000 1.209 45 K HN 0.376 nan 8.250 nan 0.000 0.461 46 L N 3.288 124.641 121.223 0.218 0.000 2.418 46 L HA 0.446 4.786 4.340 -0.001 0.000 0.265 46 L C 1.800 178.753 176.870 0.138 0.000 1.143 46 L CA 0.529 55.497 54.840 0.214 0.000 0.809 46 L CB 0.830 42.952 42.059 0.105 0.000 1.124 46 L HN 0.744 nan 8.230 nan 0.000 0.456 47 A N 1.660 124.559 122.820 0.132 0.000 1.883 47 A HA -0.026 4.293 4.320 -0.001 0.000 0.217 47 A C 0.939 178.562 177.584 0.064 0.000 1.186 47 A CA 1.716 53.801 52.037 0.081 0.000 0.624 47 A CB -1.253 17.792 19.000 0.075 0.000 0.822 47 A HN 0.812 nan 8.150 nan 0.000 0.444 48 D N 0.835 121.275 120.400 0.067 0.000 2.464 48 D HA 0.547 5.187 4.640 -0.001 0.000 0.243 48 D C -2.891 173.441 176.300 0.053 0.000 1.104 48 D CA -1.607 52.425 54.000 0.054 0.000 0.883 48 D CB 0.262 41.093 40.800 0.051 0.000 1.050 48 D HN 0.211 nan 8.370 nan 0.000 0.524 49 P HA 0.173 nan 4.420 nan 0.000 0.264 49 P C -0.253 177.074 177.300 0.044 0.000 1.183 49 P CA -0.512 62.614 63.100 0.045 0.000 0.763 49 P CB 0.860 32.586 31.700 0.043 0.000 0.807 50 L N 5.132 126.379 121.223 0.040 0.000 2.260 50 L HA 0.304 4.643 4.340 -0.001 0.000 0.289 50 L C -1.072 175.846 176.870 0.080 0.000 1.057 50 L CA 0.158 55.026 54.840 0.048 0.000 0.811 50 L CB -0.345 41.727 42.059 0.021 0.000 1.184 50 L HN 0.195 nan 8.230 nan 0.000 0.429 51 L N 7.040 128.315 121.223 0.087 0.000 2.305 51 L HA 0.566 4.905 4.340 -0.001 0.000 0.284 51 L C -0.558 176.385 176.870 0.123 0.000 1.013 51 L CA -0.394 54.516 54.840 0.116 0.000 0.819 51 L CB 1.495 43.609 42.059 0.092 0.000 1.227 51 L HN 0.564 nan 8.230 nan 0.000 0.417 52 I N 2.566 123.237 120.570 0.169 0.000 2.545 52 I HA 0.281 4.451 4.170 -0.001 0.000 0.292 52 I C -1.210 174.994 176.117 0.145 0.000 1.040 52 I CA -0.764 60.610 61.300 0.124 0.000 1.068 52 I CB 2.656 40.704 38.000 0.080 0.000 1.251 52 I HN 0.393 nan 8.210 nan 0.000 0.424 53 Y N 5.674 125.943 120.300 -0.052 0.000 2.434 53 Y HA 0.300 4.850 4.550 -0.001 0.000 0.341 53 Y C 0.638 176.429 175.900 -0.182 0.000 0.965 53 Y CA -1.197 56.847 58.100 -0.093 0.000 1.205 53 Y CB 0.679 39.108 38.460 -0.051 0.000 1.121 53 Y HN 0.632 nan 8.280 nan 0.000 0.507 54 T N 4.122 118.362 114.554 -0.522 0.000 2.898 54 T HA 0.187 4.537 4.350 -0.001 0.000 0.301 54 T C -1.910 172.369 174.700 -0.702 0.000 1.049 54 T CA -1.580 60.174 62.100 -0.577 0.000 1.095 54 T CB 1.375 69.803 68.868 -0.733 0.000 0.976 54 T HN 0.445 nan 8.240 nan 0.000 0.539 55 P HA 0.099 nan 4.420 nan 0.000 0.225 55 P C 0.773 177.595 177.300 -0.797 0.000 1.148 55 P CA 0.674 63.379 63.100 -0.657 0.000 0.779 55 P CB -0.145 31.236 31.700 -0.531 0.000 0.780 56 A N -0.523 121.697 122.820 -0.999 0.000 2.476 56 A HA 0.112 4.432 4.320 -0.001 0.000 0.263 56 A C 0.200 177.529 177.584 -0.424 0.000 1.342 56 A CA -0.277 51.367 52.037 -0.655 0.000 0.926 56 A CB -1.224 17.417 19.000 -0.598 0.000 1.019 56 A HN 0.104 nan 8.150 nan 0.000 0.515 57 N N 0.689 119.053 118.700 -0.559 0.000 2.708 57 N HA -0.137 4.603 4.740 -0.001 0.000 0.255 57 N C -0.948 174.441 175.510 -0.202 0.000 1.046 57 N CA 1.304 54.054 53.050 -0.499 0.000 0.715 57 N CB -1.166 37.222 38.487 -0.165 0.000 0.895 57 N HN 0.820 nan 8.380 nan 0.000 0.545 58 E N 0.388 120.425 120.200 -0.273 0.000 2.210 58 E HA 0.483 4.833 4.350 -0.001 0.000 0.266 58 E C 0.128 176.859 176.600 0.217 0.000 0.883 58 E CA -0.652 55.809 56.400 0.101 0.000 0.761 58 E CB 1.650 31.449 29.700 0.165 0.000 1.156 58 E HN 0.204 nan 8.360 nan 0.000 0.412 59 I N 3.629 124.459 120.570 0.434 0.000 2.308 59 I HA 0.172 4.342 4.170 -0.001 0.000 0.293 59 I C -0.681 175.756 176.117 0.534 0.000 1.078 59 I CA -0.224 61.337 61.300 0.436 0.000 1.292 59 I CB -0.052 38.123 38.000 0.293 0.000 1.423 59 I HN 0.294 nan 8.210 nan 0.000 0.493 60 F N 4.411 124.451 119.950 0.150 0.000 2.421 60 F HA 0.331 4.858 4.527 -0.001 0.000 0.337 60 F C 0.352 176.220 175.800 0.114 0.000 1.105 60 F CA -1.164 56.909 58.000 0.122 0.000 1.049 60 F CB 1.209 40.221 39.000 0.020 0.000 1.139 60 F HN 0.343 nan 8.300 nan 0.000 0.479 61 D N 4.583 125.114 120.400 0.219 0.000 2.453 61 D HA 0.360 5.000 4.640 -0.001 0.000 0.238 61 D C -1.156 175.207 176.300 0.105 0.000 1.088 61 D CA -0.100 53.987 54.000 0.144 0.000 0.854 61 D CB 0.821 41.686 40.800 0.108 0.000 1.076 61 D HN 0.512 nan 8.370 nan 0.000 0.533 62 I N 2.243 122.883 120.570 0.116 0.000 2.608 62 I HA 0.780 4.949 4.170 -0.001 0.000 0.295 62 I C -1.388 174.760 176.117 0.052 0.000 1.049 62 I CA -0.555 60.817 61.300 0.120 0.000 1.063 62 I CB 1.714 39.845 38.000 0.218 0.000 1.248 62 I HN 0.487 nan 8.210 nan 0.000 0.424 63 A N 4.278 127.117 122.820 0.031 0.000 2.527 63 A HA 0.859 5.179 4.320 -0.001 0.000 0.293 63 A C -1.308 176.211 177.584 -0.109 0.000 1.117 63 A CA -0.532 51.457 52.037 -0.079 0.000 0.723 63 A CB 1.915 20.843 19.000 -0.119 0.000 1.313 63 A HN 0.580 nan 8.150 nan 0.000 0.411 64 S N -0.620 114.943 115.700 -0.229 0.000 2.482 64 S HA 0.645 5.114 4.470 -0.001 0.000 0.303 64 S C -0.779 173.597 174.600 -0.373 0.000 1.091 64 S CA -0.391 57.656 58.200 -0.255 0.000 1.057 64 S CB 1.023 64.105 63.200 -0.196 0.000 1.031 64 S HN 0.835 nan 8.310 nan 0.000 0.485 65 c N 2.321 120.521 118.600 -0.667 0.000 2.707 65 c HA 0.964 5.534 4.570 -0.001 0.000 0.313 65 c C 0.095 173.874 174.090 -0.519 0.000 1.209 65 c CA -0.843 55.068 56.329 -0.696 0.000 1.635 65 c CB 1.265 43.213 42.510 -0.938 0.000 2.206 65 c HN 0.969 nan 8.230 nan 0.000 0.485 66 S N 0.696 116.283 115.700 -0.189 0.000 2.556 66 S HA 0.965 5.435 4.470 -0.001 0.000 0.271 66 S C -0.897 173.730 174.600 0.045 0.000 1.135 66 S CA -0.131 58.063 58.200 -0.010 0.000 0.858 66 S CB 1.814 65.060 63.200 0.077 0.000 1.114 66 S HN 1.831 nan 8.310 nan 0.000 0.468 67 A N 1.279 124.148 122.820 0.082 0.000 2.515 67 A HA 0.764 5.084 4.320 -0.001 0.000 0.299 67 A C -0.954 176.668 177.584 0.063 0.000 1.179 67 A CA -0.981 51.100 52.037 0.074 0.000 0.656 67 A CB 0.567 19.625 19.000 0.097 0.000 1.306 67 A HN 1.024 nan 8.150 nan 0.000 0.459 68 K N 0.947 121.376 120.400 0.049 0.000 2.441 68 K HA -0.002 4.318 4.320 -0.001 0.000 0.273 68 K C -0.633 175.998 176.600 0.052 0.000 1.090 68 K CA 1.447 57.757 56.287 0.038 0.000 1.158 68 K CB -0.321 32.198 32.500 0.032 0.000 0.847 68 K HN 0.547 nan 8.250 nan 0.000 0.483 69 D N 1.483 121.912 120.400 0.048 0.000 3.039 69 D HA -0.257 4.383 4.640 -0.001 0.000 0.222 69 D C -0.208 176.147 176.300 0.092 0.000 1.179 69 D CA 1.329 55.365 54.000 0.061 0.000 0.880 69 D CB -0.992 39.838 40.800 0.051 0.000 1.115 69 D HN 0.577 nan 8.370 nan 0.000 0.416 70 I N -0.545 120.095 120.570 0.117 0.000 2.722 70 I HA 0.568 4.738 4.170 -0.001 0.000 0.295 70 I C -0.617 175.635 176.117 0.225 0.000 1.161 70 I CA -0.527 60.880 61.300 0.179 0.000 1.032 70 I CB 2.031 40.143 38.000 0.187 0.000 1.244 70 I HN -0.020 nan 8.210 nan 0.000 0.421 71 G N 6.093 115.070 108.800 0.295 0.000 2.746 71 G HA2 0.722 4.681 3.960 -0.001 0.000 0.297 71 G HA3 0.722 4.681 3.960 -0.001 0.000 0.297 71 G C -1.723 173.416 174.900 0.399 0.000 1.426 71 G CA -0.463 44.795 45.100 0.263 0.000 0.989 71 G HN 0.664 nan 8.290 nan 0.000 0.520 72 F N -0.399 119.637 119.950 0.144 0.000 2.719 72 F HA 0.873 5.400 4.527 -0.001 0.000 0.309 72 F C -0.504 175.401 175.800 0.175 0.000 1.138 72 F CA -1.591 56.508 58.000 0.165 0.000 0.943 72 F CB 1.111 40.173 39.000 0.102 0.000 1.304 72 F HN 0.890 nan 8.300 nan 0.000 0.445 73 A N 2.109 125.192 122.820 0.437 0.000 2.337 73 A HA 0.891 5.211 4.320 -0.001 0.000 0.331 73 A C -1.467 176.480 177.584 0.605 0.000 1.137 73 A CA -0.924 51.361 52.037 0.412 0.000 0.807 73 A CB 1.498 20.762 19.000 0.439 0.000 1.250 73 A HN 1.256 nan 8.150 nan 0.000 0.468 74 I N 0.613 121.435 120.570 0.419 0.000 2.607 74 I HA 0.710 4.879 4.170 -0.001 0.000 0.290 74 I C -0.598 175.645 176.117 0.210 0.000 1.129 74 I CA -0.597 60.854 61.300 0.251 0.000 1.042 74 I CB 1.864 40.006 38.000 0.237 0.000 1.242 74 I HN 0.824 nan 8.210 nan 0.000 0.421 75 A N 5.342 128.203 122.820 0.068 0.000 2.356 75 A HA 0.672 4.992 4.320 -0.001 0.000 0.310 75 A C -1.619 175.972 177.584 0.011 0.000 1.075 75 A CA -0.451 51.583 52.037 -0.004 0.000 0.746 75 A CB 0.737 19.527 19.000 -0.350 0.000 1.221 75 A HN 0.796 nan 8.150 nan 0.000 0.443 76 H N 1.054 120.065 119.070 -0.099 0.000 2.652 76 H HA 0.622 5.178 4.556 -0.001 0.000 0.298 76 H C 0.359 175.649 175.328 -0.063 0.000 1.076 76 H CA 0.756 56.758 56.048 -0.076 0.000 1.360 76 H CB 1.324 31.083 29.762 -0.005 0.000 1.421 76 H HN 0.877 nan 8.280 nan 0.000 0.464 77 A N 3.370 126.172 122.820 -0.030 0.000 2.380 77 A HA 0.607 4.927 4.320 -0.001 0.000 0.315 77 A C -0.802 176.849 177.584 0.113 0.000 1.101 77 A CA -0.904 51.204 52.037 0.118 0.000 0.771 77 A CB 1.400 20.567 19.000 0.279 0.000 1.287 77 A HN 0.593 nan 8.150 nan 0.000 0.436 78 Q N 1.306 121.230 119.800 0.205 0.000 2.331 78 Q HA 0.437 4.777 4.340 -0.001 0.000 0.267 78 Q C -1.186 174.952 176.000 0.230 0.000 1.006 78 Q CA -0.454 55.444 55.803 0.158 0.000 0.818 78 Q CB 1.982 30.798 28.738 0.130 0.000 1.276 78 Q HN 0.590 nan 8.270 nan 0.000 0.450 79 I N 4.962 125.651 120.570 0.199 0.000 2.355 79 I HA 0.328 4.497 4.170 -0.001 0.000 0.288 79 I C -2.125 174.101 176.117 0.181 0.000 0.999 79 I CA -2.554 58.900 61.300 0.256 0.000 1.163 79 I CB 1.059 39.264 38.000 0.343 0.000 1.316 79 I HN 0.191 nan 8.210 nan 0.000 0.454 80 P HA 0.251 nan 4.420 nan 0.000 0.274 80 P C -2.703 174.662 177.300 0.108 0.000 1.256 80 P CA -1.779 61.398 63.100 0.128 0.000 0.795 80 P CB -0.437 31.347 31.700 0.139 0.000 1.038 81 P HA -0.047 nan 4.420 nan 0.000 0.258 81 P C 1.110 178.450 177.300 0.067 0.000 1.172 81 P CA 1.915 65.053 63.100 0.064 0.000 0.762 81 P CB -0.660 31.067 31.700 0.045 0.000 0.764 82 G N 2.372 111.215 108.800 0.071 0.000 2.184 82 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.264 82 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.264 82 G C 0.668 175.605 174.900 0.061 0.000 0.975 82 G CA -0.113 45.022 45.100 0.059 0.000 0.642 82 G HN 0.874 nan 8.290 nan 0.000 0.536 83 G N -0.551 108.303 108.800 0.090 0.000 2.606 83 G HA2 0.753 4.713 3.960 -0.001 0.000 0.252 83 G HA3 0.753 4.713 3.960 -0.001 0.000 0.252 83 G C 0.579 175.516 174.900 0.060 0.000 1.206 83 G CA 0.778 45.923 45.100 0.075 0.000 0.861 83 G HN 1.932 nan 8.290 nan 0.000 0.561 84 G N 0.506 109.261 108.800 -0.074 0.000 2.379 84 G HA2 0.329 4.289 3.960 -0.001 0.000 0.609 84 G HA3 0.329 4.289 3.960 -0.001 0.000 0.609 84 G C -2.932 171.796 174.900 -0.285 0.000 1.484 84 G CA -0.331 44.513 45.100 -0.427 0.000 0.921 84 G HN 0.692 nan 8.290 nan 0.000 0.658 88 H N 0.187 119.231 119.070 -0.043 0.000 2.990 88 H HA 0.753 5.308 4.556 -0.001 0.000 0.336 88 H C -1.508 173.682 175.328 -0.231 0.000 1.306 88 H CA -0.904 55.091 56.048 -0.087 0.000 1.118 88 H CB 1.208 30.876 29.762 -0.156 0.000 1.856 88 H HN 0.237 nan 8.280 nan 0.000 0.538 89 I N 1.894 122.343 120.570 -0.203 0.000 2.533 89 I HA 0.231 4.401 4.170 -0.001 0.000 0.290 89 I C -0.335 175.540 176.117 -0.404 0.000 1.056 89 I CA -0.672 60.425 61.300 -0.340 0.000 1.057 89 I CB 2.128 39.975 38.000 -0.256 0.000 1.240 89 I HN 0.433 nan 8.210 nan 0.000 0.423 90 H N 5.031 123.919 119.070 -0.304 0.000 2.472 90 H HA 0.280 4.836 4.556 -0.001 0.000 0.335 90 H C -0.742 174.265 175.328 -0.535 0.000 1.136 90 H CA -0.039 55.861 56.048 -0.245 0.000 1.264 90 H CB 1.998 31.727 29.762 -0.054 0.000 1.486 90 H HN 0.600 nan 8.280 nan 0.000 0.517 91 Y N -0.193 120.160 120.300 0.088 0.000 2.423 91 Y HA 0.062 4.612 4.550 -0.001 0.000 0.257 91 Y C 1.026 177.158 175.900 0.387 0.000 1.087 91 Y CA -0.052 58.145 58.100 0.161 0.000 1.258 91 Y CB 0.715 39.151 38.460 -0.041 0.000 1.237 91 Y HN 0.417 nan 8.280 nan 0.000 0.517 92 F N -0.071 120.046 119.950 0.278 0.000 2.724 92 F HA 0.369 4.896 4.527 -0.001 0.000 0.306 92 F C 0.248 176.170 175.800 0.202 0.000 1.100 92 F CA -0.786 57.361 58.000 0.245 0.000 1.255 92 F CB 0.138 39.304 39.000 0.277 0.000 1.072 92 F HN -0.166 nan 8.300 nan 0.000 0.589 93 I N -2.877 117.894 120.570 0.335 0.000 2.969 93 I HA 0.501 4.671 4.170 -0.001 0.000 0.307 93 I C -0.792 175.398 176.117 0.122 0.000 1.149 93 I CA -1.103 60.344 61.300 0.245 0.000 1.008 93 I CB 1.660 39.817 38.000 0.261 0.000 1.232 93 I HN -0.277 nan 8.210 nan 0.000 0.435 94 N N 2.461 121.245 118.700 0.141 0.000 2.456 94 N HA 0.424 5.164 4.740 -0.001 0.000 0.296 94 N C -1.261 174.246 175.510 -0.004 0.000 1.102 94 N CA -0.473 52.560 53.050 -0.028 0.000 0.924 94 N CB 2.160 40.638 38.487 -0.015 0.000 1.186 94 N HN 0.793 nan 8.380 nan 0.000 0.492 95 E N 1.152 121.184 120.200 -0.279 0.000 2.248 95 E HA 0.339 4.689 4.350 -0.001 0.000 0.267 95 E C -1.158 175.210 176.600 -0.387 0.000 0.877 95 E CA -0.673 55.612 56.400 -0.192 0.000 0.759 95 E CB 1.763 31.338 29.700 -0.208 0.000 1.182 95 E HN 0.424 nan 8.360 nan 0.000 0.418 96 W N 4.627 125.747 121.300 -0.299 0.000 2.529 96 W HA 0.397 5.057 4.660 -0.001 0.000 0.321 96 W C -0.972 175.280 176.519 -0.445 0.000 1.047 96 W CA -0.700 56.515 57.345 -0.215 0.000 1.216 96 W CB 1.148 30.497 29.460 -0.185 0.000 1.357 96 W HN 0.474 nan 8.180 nan 0.000 0.489 97 F N 1.882 121.885 119.950 0.089 0.000 2.436 97 F HA 0.315 4.842 4.527 -0.001 0.000 0.340 97 F C -0.485 175.315 175.800 -0.000 0.000 1.113 97 F CA -0.677 57.288 58.000 -0.058 0.000 1.022 97 F CB 1.302 40.241 39.000 -0.102 0.000 1.128 97 F HN 0.187 nan 8.300 nan 0.000 0.466 98 W N 3.760 124.955 121.300 -0.175 0.000 2.647 98 W HA 0.486 5.146 4.660 -0.001 0.000 0.328 98 W C -0.896 175.471 176.519 -0.254 0.000 1.018 98 W CA -1.383 55.848 57.345 -0.188 0.000 1.245 98 W CB 1.796 31.130 29.460 -0.210 0.000 1.356 98 W HN 0.483 nan 8.180 nan 0.000 0.443 99 T N 4.524 118.726 114.554 -0.587 0.000 3.145 99 T HA 0.308 4.658 4.350 -0.001 0.000 0.362 99 T C -2.060 172.163 174.700 -0.795 0.000 1.340 99 T CA -1.982 59.755 62.100 -0.606 0.000 1.069 99 T CB 1.408 70.054 68.868 -0.371 0.000 1.129 99 T HN 0.170 nan 8.240 nan 0.000 0.585 100 P HA -0.096 nan 4.420 nan 0.000 0.217 100 P C 0.834 177.851 177.300 -0.471 0.000 1.148 100 P CA 1.176 63.723 63.100 -0.923 0.000 0.828 100 P CB 0.179 31.406 31.700 -0.789 0.000 0.783 101 E N -1.625 118.357 120.200 -0.364 0.000 2.548 101 E HA 0.282 4.632 4.350 -0.001 0.000 0.206 101 E C 1.115 177.600 176.600 -0.191 0.000 1.005 101 E CA 0.017 56.280 56.400 -0.227 0.000 0.951 101 E CB 0.144 29.741 29.700 -0.172 0.000 1.035 101 E HN 0.066 nan 8.360 nan 0.000 0.470 102 G N 0.855 109.518 108.800 -0.228 0.000 2.574 102 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.282 102 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.282 102 G C 0.971 175.783 174.900 -0.147 0.000 1.257 102 G CA -0.005 44.989 45.100 -0.176 0.000 0.956 102 G HN 0.734 nan 8.290 nan 0.000 0.560 103 G N -1.676 107.060 108.800 -0.106 0.000 2.609 103 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.235 103 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.235 103 G C 0.766 175.625 174.900 -0.069 0.000 1.177 103 G CA 0.991 46.045 45.100 -0.076 0.000 0.707 103 G HN 1.641 nan 8.290 nan 0.000 0.513 104 I N 2.365 122.876 120.570 -0.099 0.000 2.683 104 I HA 0.186 4.356 4.170 -0.001 0.000 0.286 104 I C 0.786 176.835 176.117 -0.114 0.000 1.175 104 I CA 0.218 61.468 61.300 -0.085 0.000 1.429 104 I CB 0.900 38.791 38.000 -0.182 0.000 1.371 104 I HN 0.502 nan 8.210 nan 0.000 0.569 105 E N 6.708 126.850 120.200 -0.096 0.000 2.146 105 E HA 0.441 4.791 4.350 -0.001 0.000 0.282 105 E C -1.335 175.000 176.600 -0.442 0.000 0.989 105 E CA -0.696 55.559 56.400 -0.240 0.000 0.799 105 E CB 0.980 30.560 29.700 -0.200 0.000 1.088 105 E HN 0.356 nan 8.360 nan 0.000 0.397 106 L N 4.044 124.977 121.223 -0.483 0.000 2.352 106 L HA 0.518 4.858 4.340 -0.001 0.000 0.269 106 L C -0.729 175.729 176.870 -0.686 0.000 1.034 106 L CA -0.441 54.094 54.840 -0.509 0.000 0.806 106 L CB 0.744 42.566 42.059 -0.395 0.000 1.244 106 L HN 0.492 nan 8.230 nan 0.000 0.447 107 F N 0.019 120.050 119.950 0.135 0.000 2.565 107 F HA 0.599 5.125 4.527 -0.001 0.000 0.313 107 F C -0.102 175.832 175.800 0.223 0.000 1.091 107 F CA -0.599 57.509 58.000 0.179 0.000 0.915 107 F CB 1.464 40.574 39.000 0.185 0.000 1.208 107 F HN 0.347 nan 8.300 nan 0.000 0.453 108 H N 0.303 119.568 119.070 0.326 0.000 3.038 108 H HA 0.431 4.986 4.556 -0.001 0.000 0.362 108 H C -1.107 174.428 175.328 0.346 0.000 1.167 108 H CA -0.496 55.719 56.048 0.278 0.000 1.197 108 H CB 2.562 32.419 29.762 0.159 0.000 1.840 108 H HN 0.720 nan 8.280 nan 0.000 0.540 109 S N 1.206 117.087 115.700 0.302 0.000 2.693 109 S HA 0.202 4.672 4.470 -0.001 0.000 0.276 109 S C 1.150 176.103 174.600 0.588 0.000 1.192 109 S CA 0.197 58.667 58.200 0.450 0.000 0.994 109 S CB 1.574 64.985 63.200 0.352 0.000 1.012 109 S HN 0.727 nan 8.310 nan 0.000 0.550 110 T N -2.433 112.408 114.554 0.479 0.000 3.023 110 T HA 0.238 4.588 4.350 -0.001 0.000 0.249 110 T C 0.548 175.416 174.700 0.280 0.000 1.050 110 T CA -0.082 62.252 62.100 0.390 0.000 1.088 110 T CB -0.357 68.625 68.868 0.190 0.000 0.946 110 T HN 0.655 nan 8.240 nan 0.000 0.480 111 K N 1.854 122.339 120.400 0.142 0.000 2.401 111 K HA 0.175 4.494 4.320 -0.001 0.000 0.278 111 K C -0.510 175.871 176.600 -0.365 0.000 1.018 111 K CA -0.109 56.087 56.287 -0.152 0.000 0.981 111 K CB 0.458 32.813 32.500 -0.242 0.000 0.933 111 K HN 0.370 nan 8.250 nan 0.000 0.477 112 Q N 2.457 121.925 119.800 -0.554 0.000 2.266 112 Q HA 0.262 4.602 4.340 -0.001 0.000 0.261 112 Q C -1.427 174.216 176.000 -0.596 0.000 0.985 112 Q CA -0.676 54.775 55.803 -0.587 0.000 0.873 112 Q CB 1.606 30.020 28.738 -0.540 0.000 1.306 112 Q HN 0.516 nan 8.270 nan 0.000 0.447 113 Y N 1.426 121.610 120.300 -0.195 0.000 2.787 113 Y HA 0.229 4.779 4.550 -0.001 0.000 0.352 113 Y C -1.703 174.085 175.900 -0.187 0.000 1.027 113 Y CA -1.884 56.130 58.100 -0.144 0.000 1.219 113 Y CB 1.011 39.408 38.460 -0.104 0.000 1.110 113 Y HN 0.585 nan 8.280 nan 0.000 0.614 114 P HA -0.063 nan 4.420 nan 0.000 0.233 114 P C 0.096 177.272 177.300 -0.207 0.000 1.167 114 P CA 0.920 63.706 63.100 -0.524 0.000 0.770 114 P CB 0.712 32.244 31.700 -0.279 0.000 0.837 118 E N 1.456 121.567 120.200 -0.148 0.000 2.063 118 E HA 0.383 4.733 4.350 -0.001 0.000 0.265 118 E C -0.310 176.200 176.600 -0.150 0.000 0.919 118 E CA -0.382 55.952 56.400 -0.111 0.000 0.756 118 E CB 1.836 31.498 29.700 -0.063 0.000 1.120 118 E HN 0.196 nan 8.360 nan 0.000 0.414 119 L N 4.698 125.808 121.223 -0.188 0.000 2.397 119 L HA 0.252 4.591 4.340 -0.001 0.000 0.271 119 L C -1.773 174.890 176.870 -0.345 0.000 1.148 119 L CA -1.881 52.769 54.840 -0.317 0.000 0.825 119 L CB 0.386 42.299 42.059 -0.244 0.000 1.117 119 L HN 0.321 nan 8.230 nan 0.000 0.456 120 P HA 0.114 nan 4.420 nan 0.000 0.225 120 P C -0.716 176.410 177.300 -0.291 0.000 1.830 120 P CA -0.061 62.779 63.100 -0.433 0.000 1.051 120 P CB 0.093 31.358 31.700 -0.725 0.000 1.929 121 V N -0.278 119.545 119.914 -0.151 0.000 3.046 121 V HA 0.368 4.488 4.120 -0.001 0.000 0.316 121 V C 1.754 177.843 176.094 -0.009 0.000 1.104 121 V CA -0.665 61.611 62.300 -0.039 0.000 1.006 121 V CB 1.503 33.325 31.823 -0.001 0.000 1.058 121 V HN 0.040 nan 8.190 nan 0.000 0.440 122 V N -0.331 119.596 119.914 0.022 0.000 2.392 122 V HA 0.022 4.142 4.120 -0.001 0.000 0.249 122 V C 1.612 177.715 176.094 0.014 0.000 1.059 122 V CA 2.195 64.509 62.300 0.023 0.000 1.051 122 V CB -1.206 30.640 31.823 0.038 0.000 0.658 122 V HN 1.359 nan 8.190 nan 0.000 0.455 123 G N -0.313 108.496 108.800 0.015 0.000 3.574 123 G HA2 0.552 4.512 3.960 -0.001 0.000 0.262 123 G HA3 0.552 4.512 3.960 -0.001 0.000 0.262 123 G C 0.419 175.315 174.900 -0.006 0.000 1.231 123 G CA 0.577 45.681 45.100 0.007 0.000 1.608 123 G HN 1.266 nan 8.290 nan 0.000 0.628 124 G N -0.423 108.371 108.800 -0.010 0.000 2.419 124 G HA2 0.343 4.302 3.960 -0.001 0.000 0.061 124 G HA3 0.343 4.302 3.960 -0.001 0.000 0.061 124 G C 1.286 176.175 174.900 -0.018 0.000 0.907 124 G CA 0.437 45.526 45.100 -0.018 0.000 1.174 124 G HN 0.762 nan 8.290 nan 0.000 0.468 125 A N -0.110 122.693 122.820 -0.028 0.000 2.042 125 A HA 0.439 4.759 4.320 -0.001 0.000 0.222 125 A C 1.959 179.546 177.584 0.004 0.000 1.167 125 A CA 2.671 54.699 52.037 -0.015 0.000 0.649 125 A CB -1.014 17.974 19.000 -0.021 0.000 0.809 125 A HN 2.782 nan 8.150 nan 0.000 0.457 126 G N -1.788 107.008 108.800 -0.007 0.000 2.911 126 G HA2 -0.006 3.954 3.960 -0.001 0.000 0.686 126 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.686 126 G C -0.467 174.440 174.900 0.012 0.000 1.136 126 G CA -0.383 44.723 45.100 0.009 0.000 0.764 126 G HN 0.633 nan 8.290 nan 0.000 0.626 127 R N 0.252 120.756 120.500 0.008 0.000 2.774 127 R HA 0.531 4.870 4.340 -0.001 0.000 0.269 127 R C 1.245 177.572 176.300 0.044 0.000 1.068 127 R CA 0.515 56.617 56.100 0.004 0.000 1.180 127 R CB 0.519 30.824 30.300 0.009 0.000 1.077 127 R HN 0.884 nan 8.270 nan 0.000 0.513 128 G N -0.378 108.450 108.800 0.046 0.000 2.820 128 G HA2 0.284 4.243 3.960 -0.001 0.000 0.291 128 G HA3 0.284 4.243 3.960 -0.001 0.000 0.291 128 G C -1.085 173.841 174.900 0.043 0.000 1.323 128 G CA -0.534 44.631 45.100 0.110 0.000 1.055 128 G HN 0.496 nan 8.290 nan 0.000 0.520 129 D N 0.090 120.522 120.400 0.053 0.000 2.505 129 D HA 0.431 5.071 4.640 -0.001 0.000 0.249 129 D C -0.543 175.691 176.300 -0.111 0.000 1.082 129 D CA -0.032 53.931 54.000 -0.061 0.000 0.839 129 D CB 2.588 43.364 40.800 -0.040 0.000 1.317 129 D HN 0.046 nan 8.370 nan 0.000 0.497 130 L N 1.767 122.840 121.223 -0.250 0.000 2.333 130 L HA 0.490 4.830 4.340 -0.001 0.000 0.269 130 L C -1.106 175.527 176.870 -0.396 0.000 1.010 130 L CA -0.965 53.795 54.840 -0.133 0.000 0.818 130 L CB 1.362 43.423 42.059 0.004 0.000 1.306 130 L HN 0.315 nan 8.230 nan 0.000 0.430 131 Y N -0.295 120.153 120.300 0.247 0.000 2.391 131 Y HA 0.340 4.889 4.550 -0.001 0.000 0.341 131 Y C 0.362 176.423 175.900 0.268 0.000 0.965 131 Y CA -0.825 57.408 58.100 0.221 0.000 1.067 131 Y CB 2.210 40.764 38.460 0.158 0.000 1.199 131 Y HN 0.524 nan 8.280 nan 0.000 0.450 132 S N 3.228 119.147 115.700 0.365 0.000 2.610 132 S HA 0.790 5.260 4.470 -0.001 0.000 0.273 132 S C -0.699 173.959 174.600 0.096 0.000 1.274 132 S CA -0.580 57.765 58.200 0.242 0.000 1.023 132 S CB 0.919 64.288 63.200 0.282 0.000 0.962 132 S HN 0.572 nan 8.310 nan 0.000 0.523 133 I N 1.802 122.344 120.570 -0.047 0.000 2.478 133 I HA 0.237 4.407 4.170 -0.001 0.000 0.287 133 I C -0.833 175.220 176.117 -0.107 0.000 1.042 133 I CA -0.716 60.547 61.300 -0.061 0.000 1.067 133 I CB 2.118 40.065 38.000 -0.088 0.000 1.233 133 I HN 0.530 nan 8.210 nan 0.000 0.431 134 Q N 4.938 124.700 119.800 -0.064 0.000 2.406 134 Q HA 0.237 4.576 4.340 -0.001 0.000 0.242 134 Q C 0.143 176.097 176.000 -0.076 0.000 1.036 134 Q CA -0.298 55.464 55.803 -0.068 0.000 0.904 134 Q CB 1.252 29.970 28.738 -0.034 0.000 1.244 134 Q HN 0.746 nan 8.270 nan 0.000 0.478 135 S N 2.160 117.796 115.700 -0.107 0.000 2.579 135 S HA 0.299 4.768 4.470 -0.001 0.000 0.275 135 S C 0.204 174.743 174.600 -0.101 0.000 1.345 135 S CA -0.434 57.698 58.200 -0.114 0.000 1.031 135 S CB 1.486 64.590 63.200 -0.161 0.000 0.892 135 S HN 0.357 nan 8.310 nan 0.000 0.529 136 E N 1.097 121.240 120.200 -0.094 0.000 2.299 136 E HA 0.492 4.841 4.350 -0.001 0.000 0.260 136 E C -2.799 173.728 176.600 -0.122 0.000 0.944 136 E CA -2.457 53.891 56.400 -0.086 0.000 0.815 136 E CB 1.012 30.681 29.700 -0.052 0.000 1.252 136 E HN 0.394 nan 8.360 nan 0.000 0.418 137 P HA -0.002 nan 4.420 nan 0.000 0.264 137 P C -0.487 176.725 177.300 -0.146 0.000 1.193 137 P CA 0.598 63.603 63.100 -0.159 0.000 0.763 137 P CB 0.239 31.872 31.700 -0.113 0.000 0.810 138 K N -0.267 119.969 120.400 -0.272 0.000 3.193 138 K HA -0.281 4.038 4.320 -0.001 0.000 0.294 138 K C 0.427 177.065 176.600 0.064 0.000 1.185 138 K CA 0.677 56.880 56.287 -0.140 0.000 0.866 138 K CB -1.408 31.192 32.500 0.167 0.000 1.227 138 K HN 0.604 nan 8.250 nan 0.000 0.467 139 Q N 0.972 120.738 119.800 -0.056 0.000 2.364 139 Q HA 0.271 4.610 4.340 -0.001 0.000 0.267 139 Q C -0.815 175.281 176.000 0.159 0.000 0.999 139 Q CA -0.021 55.803 55.803 0.034 0.000 0.886 139 Q CB 0.535 29.260 28.738 -0.022 0.000 1.243 139 Q HN 0.259 nan 8.270 nan 0.000 0.415 140 L N 5.275 126.601 121.223 0.173 0.000 2.343 140 L HA 0.489 4.829 4.340 -0.001 0.000 0.278 140 L C -1.626 175.368 176.870 0.206 0.000 0.996 140 L CA -0.288 54.686 54.840 0.224 0.000 0.831 140 L CB 1.531 43.659 42.059 0.114 0.000 1.232 140 L HN 0.597 nan 8.230 nan 0.000 0.413 141 I N 5.782 126.487 120.570 0.225 0.000 2.362 141 I HA 0.331 4.500 4.170 -0.001 0.000 0.289 141 I C -1.086 175.175 176.117 0.240 0.000 0.994 141 I CA -0.423 60.992 61.300 0.191 0.000 1.158 141 I CB 1.398 39.474 38.000 0.127 0.000 1.315 141 I HN 0.468 nan 8.210 nan 0.000 0.451 142 Y N 5.504 125.766 120.300 -0.063 0.000 2.341 142 Y HA 0.673 5.222 4.550 -0.001 0.000 0.337 142 Y C -0.126 175.645 175.900 -0.213 0.000 1.014 142 Y CA -0.760 57.151 58.100 -0.316 0.000 1.111 142 Y CB 1.787 39.985 38.460 -0.436 0.000 1.194 142 Y HN 0.514 nan 8.280 nan 0.000 0.462 143 S N 8.706 123.940 115.700 -0.778 0.000 2.652 143 S HA 0.497 4.966 4.470 -0.001 0.000 0.252 143 S C -2.983 171.275 174.600 -0.570 0.000 1.219 143 S CA -1.578 56.426 58.200 -0.326 0.000 1.151 143 S CB 0.407 63.881 63.200 0.457 0.000 1.080 143 S HN 0.484 nan 8.310 nan 0.000 0.481 144 P HA 0.109 nan 4.420 nan 0.000 0.270 144 P C -0.198 177.064 177.300 -0.064 0.000 1.223 144 P CA -0.314 62.573 63.100 -0.355 0.000 0.785 144 P CB 0.203 31.854 31.700 -0.081 0.000 0.923 145 N N 1.420 120.023 118.700 -0.161 0.000 2.283 145 N HA -0.157 4.583 4.740 -0.001 0.000 0.236 145 N C -0.041 175.266 175.510 -0.339 0.000 1.252 145 N CA -0.105 52.786 53.050 -0.264 0.000 0.856 145 N CB -0.377 37.879 38.487 -0.385 0.000 1.099 145 N HN 0.661 nan 8.380 nan 0.000 0.444 146 H N -2.903 115.998 119.070 -0.281 0.000 4.059 146 H HA -0.202 4.354 4.556 -0.000 0.000 0.139 146 H C -0.613 174.588 175.328 -0.212 0.000 0.756 146 H CA 0.917 56.767 56.048 -0.331 0.000 1.257 146 H CB -1.367 28.246 29.762 -0.247 0.000 0.775 146 H HN 0.565 nan 8.280 nan 0.000 0.511 150 G N -0.057 108.997 108.800 0.424 0.000 2.349 150 G HA2 0.458 4.418 3.960 -0.001 0.000 0.294 150 G HA3 0.458 4.418 3.960 -0.001 0.000 0.294 150 G C -2.027 173.166 174.900 0.488 0.000 1.380 150 G CA -0.457 44.921 45.100 0.463 0.000 0.811 150 G HN 0.956 nan 8.290 nan 0.000 0.519 151 F N -2.070 118.123 119.950 0.404 0.000 2.741 151 F HA 0.872 5.398 4.527 -0.001 0.000 0.311 151 F C -1.595 174.397 175.800 0.321 0.000 1.149 151 F CA -1.356 56.747 58.000 0.171 0.000 0.930 151 F CB 1.611 40.609 39.000 -0.003 0.000 1.312 151 F HN 0.866 nan 8.300 nan 0.000 0.450 152 V N 1.416 121.567 119.914 0.395 0.000 3.049 152 V HA 0.506 4.626 4.120 -0.001 0.000 0.309 152 V C -1.673 174.602 176.094 0.302 0.000 1.148 152 V CA -0.701 61.787 62.300 0.313 0.000 0.990 152 V CB 2.160 34.162 31.823 0.299 0.000 1.039 152 V HN 0.998 nan 8.190 nan 0.000 0.430 153 N N 5.918 124.767 118.700 0.249 0.000 2.469 153 N HA 0.462 5.202 4.740 -0.001 0.000 0.239 153 N C -1.924 173.648 175.510 0.102 0.000 1.053 153 N CA -2.079 51.067 53.050 0.161 0.000 0.937 153 N CB 1.665 40.249 38.487 0.161 0.000 1.163 153 N HN 0.465 nan 8.380 nan 0.000 0.509 154 P HA 0.073 nan 4.420 nan 0.000 0.257 154 P C 0.140 177.460 177.300 0.034 0.000 1.281 154 P CA 0.135 63.267 63.100 0.054 0.000 0.826 154 P CB 0.000 31.731 31.700 0.052 0.000 1.237 155 T N -1.872 112.702 114.554 0.033 0.000 2.884 155 T HA 0.280 4.630 4.350 -0.001 0.000 0.277 155 T C 0.630 175.344 174.700 0.023 0.000 0.976 155 T CA -0.450 61.662 62.100 0.021 0.000 0.956 155 T CB 0.788 69.662 68.868 0.011 0.000 1.113 155 T HN -0.152 nan 8.240 nan 0.000 0.554 156 D N -1.150 119.259 120.400 0.016 0.000 2.358 156 D HA 0.218 4.858 4.640 -0.001 0.000 0.224 156 D C -0.028 176.282 176.300 0.017 0.000 1.123 156 D CA -0.306 53.704 54.000 0.017 0.000 0.833 156 D CB -0.143 40.664 40.800 0.011 0.000 0.946 156 D HN 0.508 nan 8.370 nan 0.000 0.505 157 K N -0.723 119.688 120.400 0.018 0.000 2.435 157 K HA 0.454 4.774 4.320 -0.001 0.000 0.251 157 K C -0.663 175.952 176.600 0.026 0.000 0.954 157 K CA -0.745 55.552 56.287 0.017 0.000 0.820 157 K CB 1.979 34.482 32.500 0.005 0.000 1.292 157 K HN -0.218 nan 8.250 nan 0.000 0.436 158 T N 2.456 117.029 114.554 0.031 0.000 2.888 158 T HA 0.227 4.577 4.350 -0.001 0.000 0.301 158 T C -0.251 174.463 174.700 0.023 0.000 1.001 158 T CA 0.050 62.176 62.100 0.044 0.000 1.147 158 T CB 0.006 68.903 68.868 0.049 0.000 0.931 158 T HN 0.218 nan 8.240 nan 0.000 0.541 159 L N 5.841 127.079 121.223 0.025 0.000 2.370 159 L HA 0.527 4.866 4.340 -0.001 0.000 0.266 159 L C -2.174 174.671 176.870 -0.041 0.000 1.002 159 L CA -2.559 52.268 54.840 -0.023 0.000 0.818 159 L CB 2.550 44.586 42.059 -0.039 0.000 1.325 159 L HN 0.400 nan 8.230 nan 0.000 0.418 160 P HA 0.423 nan 4.420 nan 0.000 0.281 160 P C -1.164 175.970 177.300 -0.275 0.000 1.249 160 P CA -0.312 62.694 63.100 -0.156 0.000 0.810 160 P CB 2.279 33.868 31.700 -0.185 0.000 1.008 161 I N 0.896 121.263 120.570 -0.339 0.000 2.841 161 I HA 0.344 4.513 4.170 -0.001 0.000 0.298 161 I C -1.597 174.124 176.117 -0.659 0.000 1.304 161 I CA -1.091 59.875 61.300 -0.556 0.000 1.019 161 I CB 2.361 39.938 38.000 -0.706 0.000 1.282 161 I HN -0.022 nan 8.210 nan 0.000 0.432 162 V N 6.696 126.226 119.914 -0.641 0.000 2.495 162 V HA 0.517 4.636 4.120 -0.001 0.000 0.298 162 V C -0.839 174.807 176.094 -0.746 0.000 1.031 162 V CA -0.385 61.562 62.300 -0.588 0.000 0.871 162 V CB 1.626 33.267 31.823 -0.303 0.000 0.988 162 V HN 0.440 nan 8.190 nan 0.000 0.432 163 F N 3.035 122.703 119.950 -0.471 0.000 2.469 163 F HA 0.732 5.259 4.527 -0.001 0.000 0.332 163 F C -0.055 175.199 175.800 -0.911 0.000 1.103 163 F CA -0.991 56.509 58.000 -0.833 0.000 0.979 163 F CB 1.998 40.201 39.000 -1.329 0.000 1.137 163 F HN 0.139 nan 8.300 nan 0.000 0.463 164 V N 2.726 122.290 119.914 -0.584 0.000 2.531 164 V HA 0.372 4.492 4.120 -0.001 0.000 0.301 164 V C -0.776 175.209 176.094 -0.183 0.000 1.034 164 V CA -0.952 61.139 62.300 -0.347 0.000 0.865 164 V CB 1.397 33.027 31.823 -0.321 0.000 0.995 164 V HN 0.712 nan 8.190 nan 0.000 0.424 168 N N 1.972 120.814 118.700 0.238 0.000 2.495 168 N HA 0.130 4.869 4.740 -0.001 0.000 0.294 168 N C 0.201 175.804 175.510 0.156 0.000 1.276 168 N CA -0.280 52.886 53.050 0.194 0.000 0.973 168 N CB 0.337 38.931 38.487 0.179 0.000 1.143 168 N HN 0.554 nan 8.380 nan 0.000 0.589 169 E N -1.146 119.133 120.200 0.131 0.000 2.285 169 E HA -0.014 4.336 4.350 -0.001 0.000 0.194 169 E C 1.277 177.929 176.600 0.087 0.000 0.997 169 E CA 0.909 57.370 56.400 0.101 0.000 0.845 169 E CB -0.343 29.412 29.700 0.091 0.000 0.782 169 E HN 0.511 nan 8.360 nan 0.000 0.491 170 V N -2.516 117.465 119.914 0.111 0.000 3.621 170 V HA 0.453 4.573 4.120 -0.001 0.000 0.285 170 V C 0.976 177.070 176.094 0.000 0.000 1.346 170 V CA -0.191 62.163 62.300 0.089 0.000 1.104 170 V CB -0.487 31.432 31.823 0.161 0.000 0.913 170 V HN 0.096 nan 8.190 nan 0.000 0.432 171 A N 3.125 125.936 122.820 -0.013 0.000 2.511 171 A HA 0.538 4.858 4.320 -0.001 0.000 0.242 171 A C -1.400 175.997 177.584 -0.312 0.000 1.069 171 A CA -0.609 51.271 52.037 -0.262 0.000 0.763 171 A CB -0.563 18.458 19.000 0.035 0.000 1.001 171 A HN 0.522 nan 8.150 nan 0.000 0.498 172 P HA 0.145 nan 4.420 nan 0.000 0.273 172 P C -0.559 176.528 177.300 -0.354 0.000 1.250 172 P CA -0.371 62.455 63.100 -0.456 0.000 0.793 172 P CB 0.445 31.767 31.700 -0.629 0.000 1.011 173 D N -0.481 119.752 120.400 -0.278 0.000 2.382 173 D HA 0.308 4.948 4.640 -0.001 0.000 0.245 173 D C -0.787 175.304 176.300 -0.347 0.000 1.120 173 D CA 0.261 54.188 54.000 -0.121 0.000 0.890 173 D CB -0.055 40.739 40.800 -0.010 0.000 1.201 173 D HN 0.094 nan 8.370 nan 0.000 0.433 174 F N 1.678 121.636 119.950 0.014 0.000 2.631 174 F HA 0.342 4.869 4.527 -0.001 0.000 0.328 174 F C -1.224 174.462 175.800 -0.189 0.000 1.067 174 F CA -1.878 56.114 58.000 -0.014 0.000 0.969 174 F CB 1.505 40.554 39.000 0.082 0.000 1.332 174 F HN 0.232 nan 8.300 nan 0.000 0.490 175 P HA -0.168 nan 4.420 nan 0.000 0.218 175 P C 0.525 177.396 177.300 -0.714 0.000 1.148 175 P CA 1.808 64.716 63.100 -0.320 0.000 0.822 175 P CB -0.030 31.526 31.700 -0.239 0.000 0.784 176 Y N -2.712 117.427 120.300 -0.268 0.000 2.457 176 Y HA 0.111 4.661 4.550 -0.001 0.000 0.263 176 Y C 0.751 176.541 175.900 -0.182 0.000 1.164 176 Y CA -0.066 57.889 58.100 -0.241 0.000 1.274 176 Y CB -0.844 37.568 38.460 -0.079 0.000 1.097 176 Y HN 0.117 nan 8.280 nan 0.000 0.523 177 H N -0.327 118.878 119.070 0.224 0.000 2.820 177 H HA -0.168 4.388 4.556 -0.001 0.000 0.295 177 H C 0.077 175.518 175.328 0.188 0.000 1.187 177 H CA 1.040 57.196 56.048 0.180 0.000 1.144 177 H CB -1.864 27.957 29.762 0.098 0.000 1.354 177 H HN 0.626 nan 8.280 nan 0.000 0.395 178 D N -1.015 119.544 120.400 0.265 0.000 2.398 178 D HA 0.279 4.919 4.640 -0.001 0.000 0.210 178 D C 1.799 178.242 176.300 0.238 0.000 1.094 178 D CA 0.560 54.685 54.000 0.208 0.000 0.839 178 D CB 0.293 41.166 40.800 0.121 0.000 0.963 178 D HN 0.513 nan 8.370 nan 0.000 0.506 179 G N -0.587 108.386 108.800 0.289 0.000 2.213 179 G HA2 0.094 4.054 3.960 -0.001 0.000 0.236 179 G HA3 0.094 4.054 3.960 -0.001 0.000 0.236 179 G C 0.832 175.788 174.900 0.095 0.000 0.991 179 G CA 0.211 45.493 45.100 0.303 0.000 0.629 179 G HN 1.398 nan 8.290 nan 0.000 0.517 183 E N 0.315 120.422 120.200 -0.155 0.000 2.106 183 E HA -0.109 4.240 4.350 -0.001 0.000 0.192 183 E C 1.426 177.781 176.600 -0.410 0.000 0.984 183 E CA 1.683 58.021 56.400 -0.103 0.000 0.806 183 E CB -0.334 29.436 29.700 0.116 0.000 0.750 183 E HN 0.360 nan 8.360 nan 0.000 0.458 184 Y N 0.172 119.900 120.300 -0.954 0.000 2.114 184 Y HA -0.243 4.306 4.550 -0.001 0.000 0.284 184 Y C 1.616 177.023 175.900 -0.822 0.000 1.143 184 Y CA 1.535 58.767 58.100 -1.445 0.000 1.135 184 Y CB -0.453 37.164 38.460 -1.405 0.000 0.980 184 Y HN -0.008 nan 8.280 nan 0.000 0.499 185 F N 0.663 120.271 119.950 -0.572 0.000 2.234 185 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 185 F C 2.719 178.326 175.800 -0.322 0.000 1.087 185 F CA 1.788 59.498 58.000 -0.482 0.000 1.340 185 F CB -0.965 37.912 39.000 -0.206 0.000 1.031 185 F HN 0.165 nan 8.300 nan 0.000 0.500 186 Q N -0.048 119.702 119.800 -0.083 0.000 2.167 186 Q HA -0.097 4.242 4.340 -0.001 0.000 0.202 186 Q C 2.224 178.174 176.000 -0.083 0.000 0.970 186 Q CA 1.310 57.083 55.803 -0.050 0.000 0.855 186 Q CB -0.119 28.606 28.738 -0.022 0.000 0.911 186 Q HN 0.363 nan 8.270 nan 0.000 0.438 187 A N -0.282 122.431 122.820 -0.178 0.000 1.935 187 A HA -0.038 4.282 4.320 -0.001 0.000 0.214 187 A C 1.861 179.368 177.584 -0.129 0.000 1.178 187 A CA 1.241 53.208 52.037 -0.117 0.000 0.640 187 A CB -0.150 18.791 19.000 -0.098 0.000 0.825 187 A HN 0.392 nan 8.150 nan 0.000 0.447 188 V N -3.717 116.048 119.914 -0.248 0.000 3.643 188 V HA 0.505 4.624 4.120 -0.001 0.000 0.280 188 V C 0.876 176.903 176.094 -0.112 0.000 1.351 188 V CA 0.366 62.558 62.300 -0.179 0.000 1.073 188 V CB -0.272 31.395 31.823 -0.261 0.000 0.863 188 V HN 0.435 nan 8.190 nan 0.000 0.436 189 G N 2.090 110.825 108.800 -0.109 0.000 2.416 189 G HA2 0.675 4.635 3.960 -0.001 0.000 0.324 189 G HA3 0.675 4.635 3.960 -0.001 0.000 0.324 189 G C -3.019 171.866 174.900 -0.026 0.000 1.194 189 G CA -1.676 43.379 45.100 -0.075 0.000 0.922 189 G HN 0.204 nan 8.290 nan 0.000 0.467 190 P HA 0.132 nan 4.420 nan 0.000 0.268 190 P C -0.151 177.183 177.300 0.056 0.000 1.205 190 P CA -0.353 62.769 63.100 0.036 0.000 0.771 190 P CB 0.968 32.704 31.700 0.061 0.000 0.858 191 R N 2.597 123.125 120.500 0.046 0.000 2.590 191 R HA 0.264 4.604 4.340 -0.001 0.000 0.274 191 R C 0.826 177.158 176.300 0.052 0.000 1.061 191 R CA -0.218 55.913 56.100 0.051 0.000 1.081 191 R CB -0.044 30.280 30.300 0.041 0.000 0.984 191 R HN 0.518 nan 8.270 nan 0.000 0.448 198 L N 3.758 124.888 121.223 -0.155 0.000 2.334 198 L HA 0.587 4.926 4.340 -0.001 0.000 0.277 198 L C -1.318 175.444 176.870 -0.180 0.000 1.075 198 L CA -1.291 53.391 54.840 -0.263 0.000 0.804 198 L CB 0.858 42.598 42.059 -0.532 0.000 1.174 198 L HN 0.393 nan 8.230 nan 0.000 0.438 199 P HA 0.126 nan 4.420 nan 0.000 0.274 199 P C -1.077 176.239 177.300 0.027 0.000 1.260 199 P CA -0.436 62.653 63.100 -0.019 0.000 0.793 199 P CB 0.860 32.582 31.700 0.036 0.000 1.048 200 E N -0.209 120.023 120.200 0.054 0.000 2.187 200 E HA 0.366 4.715 4.350 -0.001 0.000 0.268 200 E C -0.593 176.054 176.600 0.078 0.000 0.896 200 E CA -0.773 55.674 56.400 0.079 0.000 0.766 200 E CB 0.954 30.678 29.700 0.040 0.000 1.142 200 E HN 0.318 nan 8.360 nan 0.000 0.408 201 L N 2.803 124.079 121.223 0.088 0.000 2.410 201 L HA 0.182 4.521 4.340 -0.001 0.000 0.273 201 L C 0.799 177.670 176.870 0.002 0.000 1.152 201 L CA 0.150 55.001 54.840 0.019 0.000 0.855 201 L CB 0.871 42.905 42.059 -0.042 0.000 1.129 201 L HN 0.488 nan 8.230 nan 0.000 0.463 202 T N 0.760 115.310 114.554 -0.007 0.000 2.912 202 T HA 0.203 4.553 4.350 -0.001 0.000 0.280 202 T C 1.214 175.907 174.700 -0.013 0.000 0.989 202 T CA -0.642 61.455 62.100 -0.005 0.000 0.995 202 T CB 0.977 69.845 68.868 0.001 0.000 1.077 202 T HN 0.597 nan 8.240 nan 0.000 0.531 203 N N 1.485 120.181 118.700 -0.007 0.000 2.120 203 N HA -0.072 4.668 4.740 -0.001 0.000 0.188 203 N C 2.072 177.582 175.510 0.000 0.000 1.024 203 N CA 1.472 54.518 53.050 -0.005 0.000 0.852 203 N CB -0.880 37.606 38.487 -0.002 0.000 1.003 203 N HN 0.701 nan 8.380 nan 0.000 0.424 204 A N 1.297 124.119 122.820 0.003 0.000 1.908 204 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 204 A C 2.212 179.803 177.584 0.011 0.000 1.181 204 A CA 1.570 53.612 52.037 0.009 0.000 0.627 204 A CB -0.711 18.294 19.000 0.009 0.000 0.818 204 A HN 0.360 nan 8.150 nan 0.000 0.445 205 Q N -0.996 118.804 119.800 -0.000 0.000 2.084 205 Q HA -0.145 4.194 4.340 -0.001 0.000 0.202 205 Q C 2.448 178.448 176.000 0.000 0.000 0.978 205 Q CA 1.538 57.336 55.803 -0.008 0.000 0.844 205 Q CB -0.154 28.564 28.738 -0.032 0.000 0.898 205 Q HN 0.611 nan 8.270 nan 0.000 0.426 206 R N -0.057 120.431 120.500 -0.020 0.000 2.073 206 R HA -0.099 4.241 4.340 -0.001 0.000 0.234 206 R C 2.268 178.601 176.300 0.055 0.000 1.134 206 R CA 1.233 57.320 56.100 -0.021 0.000 0.952 206 R CB -0.359 29.912 30.300 -0.048 0.000 0.850 206 R HN 0.213 nan 8.270 nan 0.000 0.433 207 A N 0.814 123.660 122.820 0.043 0.000 1.972 207 A HA -0.087 4.233 4.320 -0.001 0.000 0.219 207 A C 2.232 179.858 177.584 0.069 0.000 1.169 207 A CA 1.651 53.720 52.037 0.054 0.000 0.635 207 A CB -0.410 18.610 19.000 0.034 0.000 0.810 207 A HN 0.427 nan 8.150 nan 0.000 0.446 208 A N -1.626 121.236 122.820 0.069 0.000 2.016 208 A HA 0.096 4.416 4.320 -0.001 0.000 0.217 208 A C 1.880 179.522 177.584 0.097 0.000 1.162 208 A CA 1.099 53.177 52.037 0.068 0.000 0.662 208 A CB -0.634 18.392 19.000 0.043 0.000 0.812 208 A HN 0.542 nan 8.150 nan 0.000 0.450 209 F N 1.046 120.965 119.950 -0.052 0.000 2.154 209 F HA -0.203 4.324 4.527 -0.001 0.000 0.301 209 F C 2.396 178.220 175.800 0.040 0.000 1.087 209 F CA 1.270 59.241 58.000 -0.048 0.000 1.274 209 F CB -0.161 38.787 39.000 -0.087 0.000 1.009 209 F HN 0.264 nan 8.300 nan 0.000 0.485 210 A N -0.902 121.982 122.820 0.106 0.000 1.887 210 A HA -0.045 4.275 4.320 -0.001 0.000 0.212 210 A C 2.283 179.859 177.584 -0.014 0.000 1.198 210 A CA 1.270 53.309 52.037 0.003 0.000 0.628 210 A CB -1.217 17.800 19.000 0.029 0.000 0.847 210 A HN 0.414 nan 8.150 nan 0.000 0.449 211 S N -0.333 115.380 115.700 0.022 0.000 2.406 211 S HA -0.090 4.380 4.470 -0.001 0.000 0.228 211 S C 1.483 176.098 174.600 0.025 0.000 1.020 211 S CA 1.235 59.446 58.200 0.017 0.000 0.965 211 S CB -0.285 62.930 63.200 0.026 0.000 0.798 211 S HN 0.465 nan 8.310 nan 0.000 0.488 212 E N 1.604 121.842 120.200 0.063 0.000 2.285 212 E HA 0.176 4.526 4.350 -0.001 0.000 0.194 212 E C 2.302 179.006 176.600 0.173 0.000 0.997 212 E CA 0.782 57.266 56.400 0.139 0.000 0.845 212 E CB -0.518 29.300 29.700 0.197 0.000 0.782 212 E HN 0.671 nan 8.360 nan 0.000 0.491 213 A N 2.135 124.973 122.820 0.029 0.000 1.917 213 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 213 A C -0.296 177.168 177.584 -0.200 0.000 1.182 213 A CA 1.420 53.325 52.037 -0.221 0.000 0.633 213 A CB -1.513 17.235 19.000 -0.418 0.000 0.819 213 A HN 0.169 nan 8.150 nan 0.000 0.448 214 P HA -0.139 nan 4.420 nan 0.000 0.219 214 P C 0.968 178.167 177.300 -0.168 0.000 1.146 214 P CA 1.307 64.296 63.100 -0.184 0.000 0.808 214 P CB -0.091 31.522 31.700 -0.145 0.000 0.779 215 K N -1.645 118.677 120.400 -0.131 0.000 2.280 215 K HA -0.115 4.204 4.320 -0.001 0.000 0.202 215 K C 0.640 177.057 176.600 -0.305 0.000 1.047 215 K CA 1.193 57.336 56.287 -0.240 0.000 0.942 215 K CB -0.345 31.937 32.500 -0.363 0.000 0.739 215 K HN 0.341 nan 8.250 nan 0.000 0.457 216 Y N -0.075 120.217 120.300 -0.014 0.000 2.681 216 Y HA 0.249 4.799 4.550 -0.000 0.000 0.267 216 Y C 0.913 176.611 175.900 -0.336 0.000 1.166 216 Y CA -0.315 57.777 58.100 -0.014 0.000 1.209 216 Y CB 0.814 39.118 38.460 -0.261 0.000 1.161 216 Y HN 0.118 nan 8.280 nan 0.000 0.534 217 G N 1.500 109.871 108.800 -0.716 0.000 2.272 217 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.280 217 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.280 217 G C -0.396 174.207 174.900 -0.495 0.000 1.067 217 G CA 0.183 44.452 45.100 -1.385 0.000 0.902 217 G HN 0.409 nan 8.290 nan 0.000 0.500 218 I N -0.401 119.937 120.570 -0.387 0.000 2.533 218 I HA 0.327 4.496 4.170 -0.001 0.000 0.290 218 I C -0.710 175.271 176.117 -0.227 0.000 1.056 218 I CA -1.161 59.928 61.300 -0.352 0.000 1.057 218 I CB 2.005 39.610 38.000 -0.657 0.000 1.240 218 I HN -0.093 nan 8.210 nan 0.000 0.423 219 N N 4.900 123.553 118.700 -0.077 0.000 2.462 219 N HA 0.242 4.981 4.740 -0.001 0.000 0.242 219 N C -0.746 174.800 175.510 0.060 0.000 1.010 219 N CA -0.362 52.674 53.050 -0.023 0.000 0.939 219 N CB 1.397 39.873 38.487 -0.019 0.000 1.127 219 N HN 0.474 nan 8.380 nan 0.000 0.509 220 Q N 1.670 121.453 119.800 -0.029 0.000 2.348 220 Q HA 0.317 4.657 4.340 -0.001 0.000 0.265 220 Q C -0.464 175.409 176.000 -0.212 0.000 0.998 220 Q CA -0.711 55.025 55.803 -0.113 0.000 0.831 220 Q CB 0.672 29.237 28.738 -0.287 0.000 1.251 220 Q HN 0.583 nan 8.270 nan 0.000 0.456 221 S N 2.061 117.387 115.700 -0.624 0.000 2.584 221 S HA 0.161 4.630 4.470 -0.001 0.000 0.270 221 S C 0.742 175.105 174.600 -0.394 0.000 1.346 221 S CA 0.090 57.733 58.200 -0.928 0.000 1.018 221 S CB 1.020 63.316 63.200 -1.507 0.000 0.899 221 S HN 0.792 nan 8.310 nan 0.000 0.542 222 S N -0.191 115.330 115.700 -0.299 0.000 2.511 222 S HA 0.248 4.718 4.470 -0.001 0.000 0.214 222 S C -0.051 174.591 174.600 0.070 0.000 0.997 222 S CA -0.441 57.736 58.200 -0.039 0.000 0.908 222 S CB -0.650 62.592 63.200 0.070 0.000 0.803 222 S HN 0.995 nan 8.310 nan 0.000 0.504 223 Y N -1.810 118.424 120.300 -0.110 0.000 2.597 223 Y HA 0.748 5.297 4.550 -0.001 0.000 0.340 223 Y C -0.376 175.485 175.900 -0.065 0.000 1.097 223 Y CA -2.689 55.384 58.100 -0.046 0.000 1.037 223 Y CB 0.066 38.513 38.460 -0.022 0.000 1.305 223 Y HN -0.035 nan 8.280 nan 0.000 0.463 227 Y N 0.714 120.792 120.300 -0.371 0.000 2.524 227 Y HA 0.420 4.970 4.550 -0.000 0.000 0.266 227 Y C 0.022 175.784 175.900 -0.230 0.000 1.180 227 Y CA 0.065 57.991 58.100 -0.290 0.000 1.244 227 Y CB 1.044 39.301 38.460 -0.338 0.000 1.125 227 Y HN -0.162 nan 8.280 nan 0.000 0.524 228 V N 0.114 119.987 119.914 -0.067 0.000 2.531 228 V HA 0.275 4.395 4.120 -0.001 0.000 0.301 228 V C 0.201 176.278 176.094 -0.029 0.000 1.034 228 V CA -0.753 61.496 62.300 -0.085 0.000 0.865 228 V CB 2.041 33.747 31.823 -0.195 0.000 0.995 228 V HN -0.013 nan 8.190 nan 0.000 0.424 229 N N 1.822 120.511 118.700 -0.017 0.000 2.428 229 N HA 0.082 4.822 4.740 -0.001 0.000 0.181 229 N C 0.628 176.133 175.510 -0.007 0.000 1.028 229 N CA 1.131 54.181 53.050 -0.000 0.000 0.877 229 N CB 0.522 39.013 38.487 0.007 0.000 1.064 229 N HN 0.905 nan 8.380 nan 0.000 0.434 230 T N -2.067 112.466 114.554 -0.035 0.000 2.883 230 T HA 0.685 5.034 4.350 -0.001 0.000 0.296 230 T C -0.807 173.840 174.700 -0.089 0.000 1.117 230 T CA -0.790 61.280 62.100 -0.049 0.000 1.006 230 T CB 1.766 70.598 68.868 -0.060 0.000 1.191 230 T HN -0.071 nan 8.240 nan 0.000 0.508 231 I N 1.643 122.175 120.570 -0.063 0.000 2.499 231 I HA 0.573 4.742 4.170 -0.001 0.000 0.288 231 I C -0.344 175.753 176.117 -0.034 0.000 1.048 231 I CA -0.639 60.628 61.300 -0.055 0.000 1.062 231 I CB 2.206 40.215 38.000 0.015 0.000 1.238 231 I HN 0.787 nan 8.210 nan 0.000 0.426 232 S N 3.199 118.856 115.700 -0.070 0.000 2.513 232 S HA 0.368 4.837 4.470 -0.001 0.000 0.299 232 S C -0.108 174.592 174.600 0.168 0.000 1.087 232 S CA -0.720 57.502 58.200 0.036 0.000 1.012 232 S CB 1.200 64.411 63.200 0.020 0.000 1.044 232 S HN 0.703 nan 8.310 nan 0.000 0.485 233 D N 2.790 123.284 120.400 0.156 0.000 2.358 233 D HA 0.106 4.745 4.640 -0.001 0.000 0.224 233 D C 0.132 176.524 176.300 0.154 0.000 1.123 233 D CA -0.052 54.041 54.000 0.155 0.000 0.833 233 D CB 0.006 40.872 40.800 0.110 0.000 0.946 233 D HN 0.397 nan 8.370 nan 0.000 0.505 234 K N 1.168 121.691 120.400 0.205 0.000 2.334 234 K HA 0.234 4.554 4.320 -0.001 0.000 0.265 234 K C -0.971 175.723 176.600 0.156 0.000 1.039 234 K CA -0.935 55.446 56.287 0.156 0.000 0.920 234 K CB 0.830 33.413 32.500 0.139 0.000 1.160 234 K HN 0.006 nan 8.250 nan 0.000 0.451 235 L N 7.100 128.367 121.223 0.073 0.000 2.369 235 L HA 0.281 4.620 4.340 -0.001 0.000 0.279 235 L C -2.259 174.543 176.870 -0.113 0.000 1.108 235 L CA -1.378 53.459 54.840 -0.005 0.000 0.852 235 L CB 0.328 42.392 42.059 0.008 0.000 1.169 235 L HN 0.531 nan 8.230 nan 0.000 0.452 236 P HA 0.182 nan 4.420 nan 0.000 0.271 236 P C 0.278 177.490 177.300 -0.148 0.000 1.216 236 P CA -0.124 62.825 63.100 -0.252 0.000 0.776 236 P CB 0.951 32.399 31.700 -0.421 0.000 0.881 237 A N 2.596 125.357 122.820 -0.098 0.000 1.948 237 A HA -0.297 4.022 4.320 -0.001 0.000 0.220 237 A C 2.178 179.721 177.584 -0.069 0.000 1.177 237 A CA 2.125 54.121 52.037 -0.067 0.000 0.636 237 A CB -1.226 17.747 19.000 -0.045 0.000 0.815 237 A HN 0.615 nan 8.150 nan 0.000 0.449 238 Q N 0.066 119.826 119.800 -0.068 0.000 2.152 238 Q HA -0.157 4.183 4.340 -0.001 0.000 0.206 238 Q C 1.657 177.611 176.000 -0.077 0.000 0.985 238 Q CA 2.258 58.039 55.803 -0.038 0.000 0.863 238 Q CB -0.434 28.303 28.738 -0.000 0.000 0.904 238 Q HN 0.722 nan 8.270 nan 0.000 0.422 239 I N -0.409 120.086 120.570 -0.125 0.000 2.339 239 I HA -0.079 4.091 4.170 -0.001 0.000 0.245 239 I C 2.204 178.200 176.117 -0.202 0.000 1.096 239 I CA 0.700 61.869 61.300 -0.218 0.000 1.408 239 I CB -0.473 37.415 38.000 -0.187 0.000 1.092 239 I HN 0.286 nan 8.210 nan 0.000 0.423 240 A N 1.748 124.490 122.820 -0.129 0.000 2.024 240 A HA -0.230 4.090 4.320 -0.001 0.000 0.220 240 A C 2.214 179.755 177.584 -0.072 0.000 1.164 240 A CA 1.925 53.909 52.037 -0.089 0.000 0.643 240 A CB -0.584 18.381 19.000 -0.059 0.000 0.806 240 A HN 0.570 nan 8.150 nan 0.000 0.451 241 K N -0.332 120.023 120.400 -0.074 0.000 2.444 241 K HA 0.259 4.578 4.320 -0.001 0.000 0.193 241 K C -0.085 176.484 176.600 -0.052 0.000 1.024 241 K CA -0.243 56.010 56.287 -0.057 0.000 1.077 241 K CB -0.367 32.108 32.500 -0.042 0.000 0.833 241 K HN 0.379 nan 8.250 nan 0.000 0.517 242 L N 2.472 123.653 121.223 -0.071 0.000 2.499 242 L HA 0.095 4.435 4.340 -0.001 0.000 0.273 242 L C -0.133 176.776 176.870 0.064 0.000 1.195 242 L CA 0.401 55.231 54.840 -0.017 0.000 0.882 242 L CB 0.178 42.148 42.059 -0.149 0.000 1.133 242 L HN 0.238 nan 8.230 nan 0.000 0.483 243 K N 2.863 123.326 120.400 0.104 0.000 2.589 243 K HA 0.317 4.637 4.320 -0.001 0.000 0.265 243 K C -1.393 175.022 176.600 -0.309 0.000 0.935 243 K CA -0.698 55.551 56.287 -0.063 0.000 0.850 243 K CB 1.286 33.702 32.500 -0.140 0.000 1.372 243 K HN 0.448 nan 8.250 nan 0.000 0.420 244 N N 3.115 121.518 118.700 -0.494 0.000 2.785 244 N HA 0.142 4.882 4.740 -0.001 0.000 0.224 244 N C -0.979 174.502 175.510 -0.049 0.000 1.448 244 N CA -0.218 52.565 53.050 -0.444 0.000 0.748 244 N CB 0.879 38.724 38.487 -1.070 0.000 1.385 244 N HN 0.624 nan 8.380 nan 0.000 0.538 245 D N 0.681 121.082 120.400 0.001 0.000 2.178 245 D HA -0.106 4.534 4.640 -0.001 0.000 0.202 245 D C 1.615 177.899 176.300 -0.027 0.000 0.974 245 D CA 0.755 54.782 54.000 0.046 0.000 0.841 245 D CB 0.454 41.360 40.800 0.176 0.000 0.953 245 D HN 0.525 nan 8.370 nan 0.000 0.478 246 K N 0.661 121.048 120.400 -0.022 0.000 2.020 246 K HA -0.183 4.137 4.320 -0.001 0.000 0.212 246 K C 1.291 177.842 176.600 -0.081 0.000 1.050 246 K CA 1.524 57.791 56.287 -0.033 0.000 0.929 246 K CB 0.094 32.585 32.500 -0.016 0.000 0.714 246 K HN -0.030 nan 8.250 nan 0.000 0.443 247 D N 0.704 121.061 120.400 -0.073 0.000 2.144 247 D HA -0.145 4.495 4.640 -0.001 0.000 0.200 247 D C 1.896 177.925 176.300 -0.451 0.000 0.978 247 D CA 0.617 54.529 54.000 -0.147 0.000 0.833 247 D CB -0.168 40.659 40.800 0.046 0.000 0.961 247 D HN 0.142 nan 8.370 nan 0.000 0.470 248 L N 1.512 122.340 121.223 -0.659 0.000 2.042 248 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 248 L C 1.858 178.382 176.870 -0.577 0.000 1.076 248 L CA 1.791 56.042 54.840 -0.981 0.000 0.749 248 L CB -0.395 40.926 42.059 -1.229 0.000 0.893 248 L HN -0.050 nan 8.230 nan 0.000 0.432 249 E N -0.798 119.219 120.200 -0.305 0.000 2.150 249 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 249 E C 0.993 177.502 176.600 -0.153 0.000 0.985 249 E CA 0.271 56.596 56.400 -0.126 0.000 0.814 249 E CB -0.034 29.659 29.700 -0.013 0.000 0.752 249 E HN 0.449 nan 8.360 nan 0.000 0.466 253 E N 0.529 120.700 120.200 -0.048 0.000 2.085 253 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 253 E C 2.033 178.661 176.600 0.047 0.000 0.994 253 E CA 1.653 58.051 56.400 -0.003 0.000 0.801 253 E CB -0.382 29.311 29.700 -0.010 0.000 0.743 253 E HN 0.539 nan 8.360 nan 0.000 0.453 254 V N 0.777 120.735 119.914 0.072 0.000 2.255 254 V HA -0.267 3.852 4.120 -0.001 0.000 0.247 254 V C 2.323 178.545 176.094 0.214 0.000 1.051 254 V CA 2.149 64.551 62.300 0.171 0.000 1.018 254 V CB -0.582 31.422 31.823 0.301 0.000 0.641 254 V HN 0.396 nan 8.190 nan 0.000 0.445 255 I N -0.143 120.556 120.570 0.215 0.000 2.127 255 I HA -0.267 3.903 4.170 -0.001 0.000 0.241 255 I C 2.584 178.818 176.117 0.195 0.000 1.075 255 I CA 1.854 63.287 61.300 0.222 0.000 1.334 255 I CB -0.534 37.564 38.000 0.163 0.000 1.040 255 I HN 0.380 nan 8.210 nan 0.000 0.405 256 E N 0.968 121.234 120.200 0.110 0.000 2.118 256 E HA -0.227 4.123 4.350 -0.001 0.000 0.195 256 E C 2.336 178.979 176.600 0.071 0.000 0.992 256 E CA 1.273 57.715 56.400 0.070 0.000 0.804 256 E CB -0.232 29.485 29.700 0.029 0.000 0.741 256 E HN 0.544 nan 8.360 nan 0.000 0.458 257 A N 1.257 124.133 122.820 0.092 0.000 1.902 257 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 257 A C 1.997 179.645 177.584 0.108 0.000 1.181 257 A CA 1.230 53.319 52.037 0.085 0.000 0.623 257 A CB -0.752 18.304 19.000 0.093 0.000 0.818 257 A HN 0.350 nan 8.150 nan 0.000 0.443 258 F N 1.478 121.449 119.950 0.034 0.000 2.134 258 F HA -0.191 4.336 4.527 -0.001 0.000 0.299 258 F C 1.913 177.724 175.800 0.018 0.000 1.097 258 F CA 2.055 60.072 58.000 0.028 0.000 1.264 258 F CB -0.296 38.724 39.000 0.033 0.000 1.001 258 F HN 0.196 nan 8.300 nan 0.000 0.479 259 N N 0.552 119.224 118.700 -0.047 0.000 2.309 259 N HA -0.102 4.637 4.740 -0.001 0.000 0.182 259 N C 1.779 177.195 175.510 -0.157 0.000 1.018 259 N CA 0.990 53.956 53.050 -0.139 0.000 0.876 259 N CB -0.351 38.149 38.487 0.021 0.000 0.972 259 N HN 0.398 nan 8.380 nan 0.000 0.434 260 R N -0.504 119.937 120.500 -0.098 0.000 2.275 260 R HA 0.094 4.434 4.340 -0.001 0.000 0.199 260 R C 0.701 176.937 176.300 -0.108 0.000 0.989 260 R CA 0.612 56.663 56.100 -0.081 0.000 1.016 260 R CB 0.231 30.508 30.300 -0.037 0.000 0.918 260 R HN 0.224 nan 8.270 nan 0.000 0.473 261 G N 1.451 110.148 108.800 -0.170 0.000 2.131 261 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.201 261 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.201 261 G C -0.464 174.390 174.900 -0.078 0.000 1.000 261 G CA -0.211 44.790 45.100 -0.166 0.000 0.680 261 G HN 0.306 nan 8.290 nan 0.000 0.514 262 D N 0.826 121.206 120.400 -0.035 0.000 2.358 262 D HA 0.487 5.126 4.640 -0.001 0.000 0.258 262 D C 1.571 177.900 176.300 0.049 0.000 1.223 262 D CA 0.793 54.803 54.000 0.017 0.000 0.886 262 D CB 0.918 41.743 40.800 0.041 0.000 1.120 262 D HN 0.522 nan 8.370 nan 0.000 0.482 263 K N 1.773 122.196 120.400 0.038 0.000 2.366 263 K HA -0.089 4.231 4.320 -0.001 0.000 0.198 263 K C 1.868 178.507 176.600 0.065 0.000 1.044 263 K CA 1.225 57.544 56.287 0.054 0.000 0.973 263 K CB -0.572 31.949 32.500 0.034 0.000 0.767 263 K HN 0.554 nan 8.250 nan 0.000 0.475 264 S N -0.076 115.660 115.700 0.059 0.000 2.515 264 S HA 0.052 4.521 4.470 -0.001 0.000 0.231 264 S C 0.959 175.602 174.600 0.073 0.000 0.987 264 S CA 0.519 58.752 58.200 0.056 0.000 0.936 264 S CB -1.069 62.157 63.200 0.044 0.000 0.766 264 S HN 0.764 nan 8.310 nan 0.000 0.528 265 V N -1.791 118.185 119.914 0.103 0.000 2.994 265 V HA 0.813 4.933 4.120 -0.001 0.000 0.318 265 V C -0.622 175.563 176.094 0.151 0.000 1.085 265 V CA -0.628 61.746 62.300 0.122 0.000 0.998 265 V CB 1.590 33.503 31.823 0.150 0.000 1.063 265 V HN 0.143 nan 8.190 nan 0.000 0.447 266 T N 2.045 116.654 114.554 0.092 0.000 2.840 266 T HA 0.576 4.925 4.350 -0.001 0.000 0.287 266 T C -0.683 173.928 174.700 -0.148 0.000 0.991 266 T CA -0.186 61.948 62.100 0.056 0.000 0.964 266 T CB 0.837 69.740 68.868 0.058 0.000 0.954 266 T HN 1.000 nan 8.240 nan 0.000 0.438 267 c N 2.309 120.626 118.600 -0.471 0.000 2.507 267 c HA 0.962 5.532 4.570 -0.001 0.000 0.319 267 c C 0.509 174.258 174.090 -0.568 0.000 1.208 267 c CA -0.483 55.358 56.329 -0.813 0.000 1.619 267 c CB 1.375 42.958 42.510 -1.546 0.000 2.230 267 c HN 0.948 nan 8.230 nan 0.000 0.492 268 S N 0.000 115.516 115.700 -0.307 0.000 2.498 268 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 268 S CA 0.000 58.154 58.200 -0.077 0.000 1.107 268 S CB 0.000 63.275 63.200 0.125 0.000 0.593 268 S HN 0.000 nan 8.310 nan 0.000 0.517