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 2wh1_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEVI 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.868 174.900 -0.054 0.000 0.946 2 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 3 N N -0.147 118.517 118.700 -0.059 0.000 3.517 3 N HA 0.421 5.161 4.740 -0.000 0.000 0.329 3 N C -0.905 174.563 175.510 -0.070 0.000 1.569 3 N CA -0.736 52.276 53.050 -0.063 0.000 0.852 3 N CB 0.293 38.746 38.487 -0.056 0.000 1.955 3 N HN 0.167 nan 8.380 nan 0.000 0.555 4 K N 0.269 120.624 120.400 -0.074 0.000 6.399 4 K HA -0.127 4.193 4.320 -0.000 0.000 0.786 4 K C -0.254 176.278 176.600 -0.114 0.000 1.948 4 K CA 0.290 56.529 56.287 -0.080 0.000 1.668 4 K CB -1.503 30.970 32.500 -0.046 0.000 2.091 4 K HN 0.555 nan 8.250 nan 0.000 0.304 5 I N -0.833 119.635 120.570 -0.169 0.000 3.381 5 I HA 0.064 4.234 4.170 -0.000 0.000 0.275 5 I C 1.033 177.087 176.117 -0.106 0.000 1.252 5 I CA 0.030 61.233 61.300 -0.161 0.000 1.292 5 I CB 0.162 38.010 38.000 -0.253 0.000 1.396 5 I HN 0.487 nan 8.210 nan 0.000 0.637 6 H N 4.615 123.571 119.070 -0.190 0.000 2.944 6 H HA 0.158 4.714 4.556 -0.000 0.000 0.278 6 H C -1.567 173.677 175.328 -0.140 0.000 1.083 6 H CA -1.771 54.127 56.048 -0.250 0.000 1.479 6 H CB 0.878 30.518 29.762 -0.204 0.000 1.486 6 H HN 0.472 nan 8.280 nan 0.000 0.493 7 P HA -0.283 nan 4.420 nan 0.000 0.218 7 P C 1.424 178.701 177.300 -0.038 0.000 1.150 7 P CA 1.085 64.226 63.100 0.069 0.000 0.841 7 P CB 0.406 32.164 31.700 0.096 0.000 0.784 8 I N 0.401 120.741 120.570 -0.384 0.000 2.094 8 I HA -0.109 4.061 4.170 -0.000 0.000 0.234 8 I C 2.793 178.729 176.117 -0.302 0.000 1.063 8 I CA 2.095 63.132 61.300 -0.438 0.000 1.328 8 I CB -2.334 35.185 38.000 -0.801 0.000 1.058 8 I HN 0.026 nan 8.210 nan 0.000 0.400 9 G N -0.120 108.500 108.800 -0.301 0.000 2.501 9 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.220 9 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.220 9 G C 1.592 176.483 174.900 -0.015 0.000 1.114 9 G CA 0.259 45.278 45.100 -0.135 0.000 0.757 9 G HN 0.275 nan 8.290 nan 0.000 0.559 10 F N 1.402 121.260 119.950 -0.153 0.000 2.234 10 F HA 0.173 4.700 4.527 -0.000 0.000 0.296 10 F C 2.188 177.922 175.800 -0.110 0.000 1.089 10 F CA 0.543 58.481 58.000 -0.102 0.000 1.343 10 F CB 0.210 39.172 39.000 -0.064 0.000 1.040 10 F HN -0.030 nan 8.300 nan 0.000 0.498 11 R N 0.253 120.664 120.500 -0.149 0.000 2.317 11 R HA 0.112 4.452 4.340 -0.000 0.000 0.208 11 R C 2.049 178.195 176.300 -0.257 0.000 0.914 11 R CA -0.088 55.865 56.100 -0.244 0.000 1.060 11 R CB -1.005 29.204 30.300 -0.150 0.000 1.015 11 R HN 0.283 nan 8.270 nan 0.000 0.498 12 L N 0.565 121.598 121.223 -0.317 0.000 2.283 12 L HA -0.170 4.170 4.340 -0.000 0.000 0.217 12 L C 1.507 178.023 176.870 -0.591 0.000 1.104 12 L CA 2.063 56.562 54.840 -0.567 0.000 0.772 12 L CB -0.885 40.800 42.059 -0.623 0.000 0.899 12 L HN 0.260 nan 8.230 nan 0.000 0.439 13 G N -2.037 106.609 108.800 -0.257 0.000 2.833 13 G HA2 0.225 4.185 3.960 -0.000 0.000 0.210 13 G HA3 0.225 4.185 3.960 -0.000 0.000 0.210 13 G C 0.572 175.467 174.900 -0.008 0.000 1.139 13 G CA 0.072 45.149 45.100 -0.039 0.000 0.771 13 G HN 0.288 nan 8.290 nan 0.000 0.535 14 I N -1.200 119.321 120.570 -0.082 0.000 2.771 14 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 14 I C -0.143 175.925 176.117 -0.081 0.000 1.527 14 I CA -0.254 61.014 61.300 -0.053 0.000 1.024 14 I CB 1.494 39.465 38.000 -0.050 0.000 1.388 14 I HN 0.120 nan 8.210 nan 0.000 0.447 15 T N 2.216 116.742 114.554 -0.047 0.000 5.496 15 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 15 T C -0.148 174.526 174.700 -0.044 0.000 2.195 15 T CA 1.192 63.268 62.100 -0.039 0.000 3.732 15 T CB -1.228 67.615 68.868 -0.042 0.000 0.680 15 T HN 1.043 nan 8.240 nan 0.000 1.131 16 R N 0.254 120.720 120.500 -0.056 0.000 5.084 16 R HA 0.447 4.787 4.340 -0.000 0.000 0.244 16 R C -2.702 173.546 176.300 -0.086 0.000 0.947 16 R CA -0.264 55.795 56.100 -0.067 0.000 1.334 16 R CB 0.529 30.774 30.300 -0.092 0.000 1.209 16 R HN 0.049 nan 8.270 nan 0.000 0.675 17 D N 2.176 122.557 120.400 -0.033 0.000 2.423 17 D HA 0.397 5.037 4.640 -0.000 0.000 0.235 17 D C -0.143 176.190 176.300 0.055 0.000 1.011 17 D CA -0.116 53.908 54.000 0.041 0.000 0.963 17 D CB 0.746 41.651 40.800 0.174 0.000 1.349 17 D HN 0.297 nan 8.370 nan 0.000 0.508 18 W N 1.173 122.473 121.300 0.000 0.000 2.484 18 W HA -0.096 4.564 4.660 0.000 0.000 0.337 18 W C 1.290 177.830 176.519 0.035 0.000 1.214 18 W CA 0.702 58.050 57.345 0.005 0.000 1.296 18 W CB 0.286 29.734 29.460 -0.019 0.000 1.174 18 W HN 0.530 nan 8.180 nan 0.000 0.564 19 E N 1.784 122.107 120.200 0.205 0.000 2.359 19 E HA 0.028 4.378 4.350 -0.000 0.000 0.187 19 E C -0.234 176.504 176.600 0.231 0.000 1.081 19 E CA 0.221 56.731 56.400 0.182 0.000 0.929 19 E CB 0.107 29.883 29.700 0.128 0.000 1.086 19 E HN 0.228 nan 8.360 nan 0.000 0.462 20 S N 0.338 116.209 115.700 0.285 0.000 2.288 20 S HA 0.102 4.572 4.470 -0.000 0.000 0.214 20 S C -1.390 173.308 174.600 0.164 0.000 0.720 20 S CA -0.831 57.553 58.200 0.306 0.000 0.934 20 S CB 0.066 63.472 63.200 0.342 0.000 1.349 20 S HN 0.331 nan 8.310 nan 0.000 0.382 21 R N 3.853 124.464 120.500 0.185 0.000 2.343 21 R HA 0.852 5.192 4.340 -0.000 0.000 0.320 21 R C -0.485 175.893 176.300 0.129 0.000 0.956 21 R CA -0.719 55.359 56.100 -0.037 0.000 0.836 21 R CB 1.012 31.318 30.300 0.011 0.000 1.151 21 R HN 0.539 nan 8.270 nan 0.000 0.450 22 W N 1.627 122.873 121.300 -0.090 0.000 2.929 22 W HA 0.267 4.927 4.660 -0.000 0.000 0.363 22 W C -2.241 174.250 176.519 -0.048 0.000 1.168 22 W CA -1.354 55.961 57.345 -0.051 0.000 1.163 22 W CB 0.085 29.511 29.460 -0.057 0.000 1.455 22 W HN 0.497 nan 8.180 nan 0.000 0.568 23 Y N 1.729 122.153 120.300 0.207 0.000 2.496 23 Y HA 0.748 5.298 4.550 -0.000 0.000 0.331 23 Y C -0.568 175.484 175.900 0.254 0.000 1.140 23 Y CA -0.232 57.918 58.100 0.083 0.000 1.166 23 Y CB 1.724 40.221 38.460 0.062 0.000 1.249 23 Y HN 0.739 nan 8.280 nan 0.000 0.479 24 A N 2.578 124.944 122.820 -0.757 0.000 2.532 24 A HA 0.571 4.891 4.320 -0.000 0.000 0.296 24 A C -0.644 176.656 177.584 -0.473 0.000 1.058 24 A CA -0.208 51.674 52.037 -0.257 0.000 0.729 24 A CB 0.343 19.347 19.000 0.006 0.000 1.285 24 A HN 1.167 nan 8.150 nan 0.000 0.396 25 G N 0.380 109.163 108.800 -0.029 0.000 2.616 25 G HA2 0.437 4.397 3.960 -0.000 0.000 0.268 25 G HA3 0.437 4.397 3.960 -0.000 0.000 0.268 25 G C 0.591 175.537 174.900 0.078 0.000 1.213 25 G CA -0.125 45.024 45.100 0.082 0.000 0.926 25 G HN 1.121 nan 8.290 nan 0.000 0.523 26 K N -0.989 119.448 120.400 0.062 0.000 2.630 26 K HA 0.151 4.471 4.320 -0.000 0.000 0.204 26 K C 0.838 177.476 176.600 0.063 0.000 1.024 26 K CA 0.578 56.884 56.287 0.031 0.000 1.157 26 K CB 0.076 32.581 32.500 0.008 0.000 0.899 26 K HN 0.398 nan 8.250 nan 0.000 0.501 27 K N 0.038 120.502 120.400 0.107 0.000 2.450 27 K HA 0.122 4.442 4.320 -0.000 0.000 0.206 27 K C 1.020 177.741 176.600 0.202 0.000 1.148 27 K CA 0.073 56.438 56.287 0.130 0.000 1.014 27 K CB 0.749 33.320 32.500 0.119 0.000 0.966 27 K HN 0.168 nan 8.250 nan 0.000 0.566 28 Q N -1.447 118.482 119.800 0.215 0.000 2.104 28 Q HA 0.100 4.440 4.340 -0.000 0.000 0.240 28 Q C 0.918 177.066 176.000 0.247 0.000 0.743 28 Q CA -0.120 55.879 55.803 0.326 0.000 0.920 28 Q CB 0.149 29.049 28.738 0.270 0.000 1.198 28 Q HN 0.190 nan 8.270 nan 0.000 0.465 29 Y N 2.827 123.177 120.300 0.083 0.000 2.181 29 Y HA -0.409 4.141 4.550 -0.000 0.000 0.279 29 Y C 2.454 178.400 175.900 0.077 0.000 1.228 29 Y CA 2.394 60.550 58.100 0.094 0.000 1.164 29 Y CB 0.117 38.547 38.460 -0.050 0.000 0.959 29 Y HN 0.067 nan 8.280 nan 0.000 0.521 30 R N -0.701 119.908 120.500 0.182 0.000 2.075 30 R HA -0.202 4.138 4.340 -0.000 0.000 0.230 30 R C 2.245 178.512 176.300 -0.054 0.000 1.140 30 R CA 2.033 58.128 56.100 -0.009 0.000 0.928 30 R CB -0.610 29.532 30.300 -0.263 0.000 0.834 30 R HN 0.484 nan 8.270 nan 0.000 0.429 31 H N 0.706 119.842 119.070 0.110 0.000 2.352 31 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 31 H C 2.280 177.631 175.328 0.038 0.000 1.097 31 H CA 1.840 57.925 56.048 0.061 0.000 1.311 31 H CB -0.369 29.415 29.762 0.036 0.000 1.377 31 H HN 0.295 nan 8.280 nan 0.000 0.504 32 L N 0.118 121.428 121.223 0.145 0.000 2.056 32 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 32 L C 2.697 179.609 176.870 0.069 0.000 1.078 32 L CA 0.471 55.303 54.840 -0.014 0.000 0.749 32 L CB -0.476 41.489 42.059 -0.156 0.000 0.901 32 L HN 0.119 nan 8.230 nan 0.000 0.433 33 L N 0.407 121.766 121.223 0.227 0.000 2.042 33 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 33 L C 2.362 179.333 176.870 0.168 0.000 1.076 33 L CA 1.636 56.636 54.840 0.265 0.000 0.749 33 L CB -0.496 41.734 42.059 0.286 0.000 0.893 33 L HN 0.209 nan 8.230 nan 0.000 0.432 34 L N -0.791 120.505 121.223 0.121 0.000 1.994 34 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 34 L C 2.446 179.355 176.870 0.066 0.000 1.071 34 L CA 2.043 56.936 54.840 0.088 0.000 0.745 34 L CB -0.678 41.429 42.059 0.079 0.000 0.892 34 L HN 0.476 nan 8.230 nan 0.000 0.431 35 E N -0.014 120.212 120.200 0.044 0.000 2.055 35 E HA -0.355 3.995 4.350 -0.000 0.000 0.209 35 E C 1.860 178.460 176.600 0.000 0.000 1.036 35 E CA 2.207 58.606 56.400 -0.000 0.000 0.849 35 E CB -0.242 29.424 29.700 -0.056 0.000 0.767 35 E HN 0.586 nan 8.360 nan 0.000 0.461 36 D N -0.126 120.275 120.400 0.001 0.000 2.191 36 D HA -0.211 4.429 4.640 -0.000 0.000 0.195 36 D C 2.089 178.430 176.300 0.068 0.000 1.003 36 D CA 1.111 55.136 54.000 0.041 0.000 0.867 36 D CB -0.206 40.687 40.800 0.154 0.000 0.926 36 D HN 0.252 nan 8.370 nan 0.000 0.450 37 Q N 0.163 120.011 119.800 0.080 0.000 1.942 37 Q HA -0.134 4.206 4.340 -0.000 0.000 0.203 37 Q C 2.345 178.375 176.000 0.050 0.000 0.987 37 Q CA 1.318 57.166 55.803 0.075 0.000 0.844 37 Q CB -0.573 28.212 28.738 0.078 0.000 0.911 37 Q HN 0.531 nan 8.270 nan 0.000 0.423 38 R N 0.404 120.928 120.500 0.039 0.000 2.154 38 R HA -0.131 4.209 4.340 -0.000 0.000 0.248 38 R C 2.327 178.638 176.300 0.019 0.000 1.155 38 R CA 1.514 57.629 56.100 0.026 0.000 0.979 38 R CB -0.897 29.415 30.300 0.021 0.000 0.869 38 R HN 0.234 nan 8.270 nan 0.000 0.452 39 I N 1.306 121.885 120.570 0.016 0.000 2.076 39 I HA -0.263 3.907 4.170 -0.000 0.000 0.237 39 I C 2.782 178.911 176.117 0.019 0.000 1.059 39 I CA 1.565 62.870 61.300 0.008 0.000 1.317 39 I CB -0.391 37.608 38.000 -0.002 0.000 1.037 39 I HN 0.158 nan 8.210 nan 0.000 0.398 40 R N 0.769 121.289 120.500 0.033 0.000 2.117 40 R HA -0.171 4.169 4.340 -0.000 0.000 0.243 40 R C 2.271 178.589 176.300 0.031 0.000 1.143 40 R CA 1.433 57.557 56.100 0.040 0.000 0.968 40 R CB -0.849 29.486 30.300 0.058 0.000 0.863 40 R HN 0.550 nan 8.270 nan 0.000 0.444 41 G N 1.668 110.484 108.800 0.027 0.000 2.604 41 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.216 41 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.216 41 G C 1.271 176.178 174.900 0.012 0.000 1.265 41 G CA 0.592 45.703 45.100 0.018 0.000 0.804 41 G HN 0.222 nan 8.290 nan 0.000 0.579 42 L N 0.540 121.769 121.223 0.011 0.000 2.089 42 L HA -0.040 4.300 4.340 -0.000 0.000 0.213 42 L C 2.745 179.622 176.870 0.012 0.000 1.079 42 L CA 1.443 56.288 54.840 0.008 0.000 0.758 42 L CB -0.464 41.599 42.059 0.006 0.000 0.891 42 L HN 0.279 nan 8.230 nan 0.000 0.433 43 L N -0.896 120.336 121.223 0.015 0.000 2.027 43 L HA -0.216 4.124 4.340 -0.000 0.000 0.206 43 L C 2.373 179.260 176.870 0.029 0.000 1.074 43 L CA 1.513 56.365 54.840 0.020 0.000 0.745 43 L CB -0.399 41.672 42.059 0.020 0.000 0.898 43 L HN 0.323 nan 8.230 nan 0.000 0.433 44 E N -0.580 119.636 120.200 0.026 0.000 2.472 44 E HA -0.166 4.184 4.350 -0.000 0.000 0.200 44 E C 1.701 178.311 176.600 0.016 0.000 1.046 44 E CA 0.507 56.922 56.400 0.024 0.000 0.871 44 E CB 0.219 29.922 29.700 0.005 0.000 0.806 44 E HN 0.456 nan 8.360 nan 0.000 0.533 45 K N 0.979 121.388 120.400 0.016 0.000 2.079 45 K HA 0.029 4.349 4.320 -0.000 0.000 0.214 45 K C 0.778 177.402 176.600 0.040 0.000 1.024 45 K CA 0.361 56.656 56.287 0.013 0.000 0.948 45 K CB 0.078 32.582 32.500 0.006 0.000 0.830 45 K HN -0.053 nan 8.250 nan 0.000 0.452 46 E N 1.316 121.535 120.200 0.031 0.000 2.860 46 E HA -0.021 4.329 4.350 -0.000 0.000 0.318 46 E C -0.477 176.147 176.600 0.039 0.000 1.481 46 E CA 0.157 56.577 56.400 0.033 0.000 1.613 46 E CB 0.013 29.724 29.700 0.019 0.000 1.279 46 E HN 0.090 nan 8.360 nan 0.000 0.489 47 L N 0.191 121.455 121.223 0.067 0.000 3.982 47 L HA 0.024 4.364 4.340 -0.000 0.000 0.402 47 L C -0.032 176.900 176.870 0.104 0.000 1.254 47 L CA -0.009 54.867 54.840 0.060 0.000 1.286 47 L CB -0.099 41.987 42.059 0.045 0.000 1.420 47 L HN 0.226 nan 8.230 nan 0.000 0.591 48 Y N -0.424 119.866 120.300 -0.017 0.000 2.448 48 Y HA 0.097 4.647 4.550 0.000 0.000 0.289 48 Y C 2.100 177.986 175.900 -0.023 0.000 1.114 48 Y CA 1.495 59.581 58.100 -0.023 0.000 1.235 48 Y CB 0.159 38.602 38.460 -0.029 0.000 1.045 48 Y HN 0.202 nan 8.280 nan 0.000 0.554 49 S N 0.178 115.801 115.700 -0.128 0.000 2.402 49 S HA -0.203 4.267 4.470 -0.000 0.000 0.233 49 S C 2.022 176.498 174.600 -0.205 0.000 1.030 49 S CA 1.285 59.370 58.200 -0.193 0.000 1.003 49 S CB -0.492 62.660 63.200 -0.079 0.000 0.813 49 S HN 0.573 nan 8.310 nan 0.000 0.477 50 A N 0.396 123.133 122.820 -0.139 0.000 2.252 50 A HA 0.548 4.868 4.320 -0.000 0.000 0.213 50 A C 1.185 178.704 177.584 -0.108 0.000 1.188 50 A CA 0.395 52.371 52.037 -0.102 0.000 0.863 50 A CB -0.572 18.401 19.000 -0.047 0.000 0.893 50 A HN 0.768 nan 8.150 nan 0.000 0.495 51 G N 1.108 109.822 108.800 -0.143 0.000 2.329 51 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.204 51 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.204 51 G C 0.232 175.142 174.900 0.017 0.000 0.435 51 G CA 0.462 45.527 45.100 -0.059 0.000 0.977 51 G HN 1.282 nan 8.290 nan 0.000 0.366 52 L N 0.774 122.036 121.223 0.065 0.000 2.671 52 L HA 0.784 5.124 4.340 -0.000 0.000 0.188 52 L C 1.487 178.395 176.870 0.063 0.000 1.165 52 L CA 0.054 54.931 54.840 0.060 0.000 0.926 52 L CB 0.546 42.645 42.059 0.068 0.000 1.664 52 L HN 1.063 nan 8.230 nan 0.000 0.512 53 A N -1.173 121.691 122.820 0.073 0.000 2.709 53 A HA 0.382 4.702 4.320 -0.000 0.000 0.212 53 A C 0.381 178.013 177.584 0.079 0.000 1.280 53 A CA -0.169 51.905 52.037 0.061 0.000 1.034 53 A CB 0.318 19.344 19.000 0.042 0.000 1.255 53 A HN 0.752 nan 8.150 nan 0.000 0.547 54 R N -1.159 119.413 120.500 0.119 0.000 2.753 54 R HA 0.501 4.841 4.340 -0.000 0.000 0.272 54 R C -2.351 174.052 176.300 0.172 0.000 1.034 54 R CA -0.225 55.968 56.100 0.155 0.000 0.869 54 R CB 1.304 31.714 30.300 0.183 0.000 1.264 54 R HN 0.190 nan 8.270 nan 0.000 0.481 55 V N 2.481 122.491 119.914 0.161 0.000 2.670 55 V HA 0.160 4.280 4.120 -0.000 0.000 0.258 55 V C -0.762 175.407 176.094 0.124 0.000 0.906 55 V CA -0.704 61.659 62.300 0.106 0.000 0.887 55 V CB 0.962 32.831 31.823 0.077 0.000 1.059 55 V HN 0.765 nan 8.190 nan 0.000 0.484 56 D N 2.460 122.948 120.400 0.146 0.000 2.368 56 D HA 0.515 5.155 4.640 -0.000 0.000 0.240 56 D C -0.401 175.968 176.300 0.115 0.000 1.169 56 D CA 0.420 54.519 54.000 0.166 0.000 0.906 56 D CB 0.841 41.777 40.800 0.227 0.000 1.187 56 D HN 0.424 nan 8.370 nan 0.000 0.435 57 I N 1.951 122.618 120.570 0.163 0.000 2.627 57 I HA 0.193 4.363 4.170 -0.000 0.000 0.288 57 I C -0.457 175.782 176.117 0.204 0.000 1.202 57 I CA -0.591 60.788 61.300 0.131 0.000 1.050 57 I CB 1.817 39.883 38.000 0.109 0.000 1.264 57 I HN 0.382 nan 8.210 nan 0.000 0.429 58 E N 5.817 126.082 120.200 0.107 0.000 2.264 58 E HA 0.759 5.109 4.350 -0.000 0.000 0.260 58 E C -0.904 175.705 176.600 0.014 0.000 0.961 58 E CA -0.996 55.486 56.400 0.135 0.000 0.834 58 E CB 2.746 32.507 29.700 0.101 0.000 1.230 58 E HN 0.447 nan 8.360 nan 0.000 0.412 59 R N -0.763 119.781 120.500 0.072 0.000 2.728 59 R HA 0.626 4.966 4.340 -0.000 0.000 0.274 59 R C -0.858 175.488 176.300 0.077 0.000 1.030 59 R CA -0.329 55.770 56.100 -0.001 0.000 0.876 59 R CB 1.591 31.801 30.300 -0.150 0.000 1.259 59 R HN 0.574 nan 8.270 nan 0.000 0.468 60 A N -0.334 122.513 122.820 0.045 0.000 2.558 60 A HA 0.500 4.820 4.320 -0.000 0.000 0.153 60 A C -0.889 176.715 177.584 0.034 0.000 1.751 60 A CA 0.602 52.673 52.037 0.057 0.000 1.222 60 A CB 0.691 19.715 19.000 0.040 0.000 1.413 60 A HN 0.931 nan 8.150 nan 0.000 0.398 61 A N 0.349 123.174 122.820 0.009 0.000 1.897 61 A HA 0.505 4.825 4.320 -0.000 0.000 0.285 61 A C -0.402 177.169 177.584 -0.023 0.000 1.261 61 A CA 0.235 52.272 52.037 -0.001 0.000 0.936 61 A CB -0.883 18.118 19.000 0.001 0.000 1.240 61 A HN 0.815 nan 8.150 nan 0.000 0.434 62 D N 0.958 121.335 120.400 -0.039 0.000 2.686 62 D HA -0.189 4.451 4.640 -0.000 0.000 0.235 62 D C 0.411 176.671 176.300 -0.065 0.000 1.160 62 D CA 1.978 55.943 54.000 -0.058 0.000 0.645 62 D CB -0.802 39.974 40.800 -0.041 0.000 1.039 62 D HN 0.920 nan 8.370 nan 0.000 0.423 63 N N -1.437 117.215 118.700 -0.080 0.000 2.629 63 N HA 0.701 5.441 4.740 -0.000 0.000 0.279 63 N C -1.035 174.408 175.510 -0.111 0.000 1.344 63 N CA -0.796 52.209 53.050 -0.075 0.000 0.789 63 N CB 1.765 40.224 38.487 -0.047 0.000 1.508 63 N HN -0.054 nan 8.380 nan 0.000 0.516 64 V N -0.671 119.188 119.914 -0.091 0.000 2.697 64 V HA 0.501 4.621 4.120 -0.000 0.000 0.300 64 V C 0.915 176.971 176.094 -0.063 0.000 1.115 64 V CA -0.584 61.653 62.300 -0.105 0.000 0.912 64 V CB 0.790 32.547 31.823 -0.111 0.000 1.024 64 V HN 1.024 nan 8.190 nan 0.000 0.431 65 A N 3.507 126.299 122.820 -0.047 0.000 1.832 65 A HA 0.161 4.481 4.320 -0.000 0.000 0.214 65 A C 1.423 178.986 177.584 -0.034 0.000 1.204 65 A CA 1.622 53.646 52.037 -0.023 0.000 0.606 65 A CB -0.317 18.689 19.000 0.011 0.000 0.849 65 A HN 1.867 nan 8.150 nan 0.000 0.445 66 V N -0.077 119.819 119.914 -0.030 0.000 4.654 66 V HA -0.217 3.903 4.120 -0.000 0.000 0.261 66 V C 0.518 176.575 176.094 -0.062 0.000 0.471 66 V CA 1.094 63.373 62.300 -0.034 0.000 0.802 66 V CB -3.304 28.496 31.823 -0.038 0.000 0.768 66 V HN 0.559 nan 8.190 nan 0.000 1.286 67 T N 1.012 115.514 114.554 -0.086 0.000 4.282 67 T HA 0.227 4.577 4.350 -0.000 0.000 0.231 67 T C 0.621 175.120 174.700 -0.335 0.000 1.004 67 T CA 0.143 62.124 62.100 -0.197 0.000 1.146 67 T CB -0.034 68.710 68.868 -0.207 0.000 1.285 67 T HN 0.418 nan 8.240 nan 0.000 0.971 68 V N 5.672 125.470 119.914 -0.194 0.000 2.382 68 V HA -0.029 4.091 4.120 -0.000 0.000 0.250 68 V C 1.059 177.064 176.094 -0.148 0.000 1.069 68 V CA -0.314 61.908 62.300 -0.131 0.000 1.130 68 V CB -1.087 30.707 31.823 -0.049 0.000 1.165 68 V HN 0.709 nan 8.190 nan 0.000 0.483 69 H N 3.189 122.274 119.070 0.026 0.000 2.848 69 H HA 0.397 4.953 4.556 -0.000 0.000 0.341 69 H C 0.038 175.376 175.328 0.016 0.000 1.060 69 H CA 0.084 56.145 56.048 0.021 0.000 1.444 69 H CB 1.304 31.080 29.762 0.024 0.000 1.446 69 H HN 0.403 nan 8.280 nan 0.000 0.583 70 V N 0.674 120.656 119.914 0.114 0.000 3.156 70 V HA 0.495 4.615 4.120 -0.000 0.000 0.310 70 V C 0.489 176.610 176.094 0.044 0.000 1.234 70 V CA -0.488 61.849 62.300 0.061 0.000 1.065 70 V CB 1.949 33.788 31.823 0.028 0.000 1.088 70 V HN 0.819 nan 8.190 nan 0.000 0.451 71 A N 0.576 123.407 122.820 0.018 0.000 2.603 71 A HA 0.507 4.827 4.320 -0.000 0.000 0.277 71 A C 0.457 178.036 177.584 -0.009 0.000 1.158 71 A CA 0.134 52.174 52.037 0.005 0.000 0.962 71 A CB 0.146 19.144 19.000 -0.003 0.000 1.189 71 A HN 0.663 nan 8.150 nan 0.000 0.552 72 K N 0.612 121.005 120.400 -0.011 0.000 3.446 72 K HA 0.157 4.477 4.320 -0.000 0.000 0.168 72 K C -2.431 174.159 176.600 -0.017 0.000 1.108 72 K CA -0.630 55.645 56.287 -0.021 0.000 0.738 72 K CB 1.166 33.642 32.500 -0.040 0.000 0.912 72 K HN 0.079 nan 8.250 nan 0.000 0.541 73 P HA -0.121 nan 4.420 nan 0.000 0.219 73 P C 1.257 178.551 177.300 -0.010 0.000 1.146 73 P CA 1.238 64.334 63.100 -0.007 0.000 0.808 73 P CB 0.200 31.900 31.700 -0.001 0.000 0.779 74 G N 0.030 108.823 108.800 -0.011 0.000 2.527 74 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.219 74 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.219 74 G C 1.435 176.326 174.900 -0.015 0.000 1.117 74 G CA 0.574 45.667 45.100 -0.012 0.000 0.759 74 G HN 0.269 nan 8.290 nan 0.000 0.556 75 V N 0.467 120.370 119.914 -0.018 0.000 2.788 75 V HA -0.048 4.072 4.120 -0.000 0.000 0.241 75 V C 2.871 178.955 176.094 -0.016 0.000 1.083 75 V CA 0.965 63.253 62.300 -0.021 0.000 1.103 75 V CB 0.214 32.018 31.823 -0.032 0.000 0.800 75 V HN 0.299 nan 8.190 nan 0.000 0.476 76 V N -1.111 118.795 119.914 -0.014 0.000 2.867 76 V HA -0.126 3.994 4.120 -0.000 0.000 0.260 76 V C 1.857 177.945 176.094 -0.010 0.000 1.099 76 V CA 2.013 64.307 62.300 -0.010 0.000 1.122 76 V CB -0.832 30.986 31.823 -0.009 0.000 0.708 76 V HN 0.502 nan 8.190 nan 0.000 0.490 77 I N -0.033 120.531 120.570 -0.010 0.000 3.039 77 I HA 0.567 4.737 4.170 -0.000 0.000 0.270 77 I C 1.839 177.950 176.117 -0.009 0.000 1.150 77 I CA 0.885 62.179 61.300 -0.009 0.000 1.448 77 I CB -0.083 37.912 38.000 -0.009 0.000 1.197 77 I HN 0.525 nan 8.210 nan 0.000 0.450 78 G N 2.497 111.291 108.800 -0.010 0.000 3.035 78 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.242 78 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.242 78 G C 0.260 175.155 174.900 -0.009 0.000 1.524 78 G CA 0.013 45.107 45.100 -0.009 0.000 1.038 78 G HN 0.443 nan 8.290 nan 0.000 0.561 79 R N 0.710 121.206 120.500 -0.007 0.000 2.886 79 R HA 0.625 4.965 4.340 -0.000 0.000 0.306 79 R C 0.882 177.178 176.300 -0.006 0.000 1.300 79 R CA 0.418 56.514 56.100 -0.007 0.000 1.441 79 R CB 0.652 30.948 30.300 -0.006 0.000 1.328 79 R HN 2.323 nan 8.270 nan 0.000 0.629 80 G N 0.022 108.819 108.800 -0.006 0.000 3.426 80 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.196 80 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.196 80 G C 0.457 175.353 174.900 -0.006 0.000 1.763 80 G CA -0.262 44.834 45.100 -0.006 0.000 1.210 80 G HN 0.961 nan 8.290 nan 0.000 0.472 81 G N 0.013 108.809 108.800 -0.007 0.000 4.665 81 G HA2 0.469 4.429 3.960 -0.000 0.000 0.227 81 G HA3 0.469 4.429 3.960 -0.000 0.000 0.227 81 G C 0.134 175.030 174.900 -0.007 0.000 2.385 81 G CA 0.985 46.081 45.100 -0.007 0.000 0.869 81 G HN 0.538 nan 8.290 nan 0.000 0.344 82 E N -0.086 120.110 120.200 -0.007 0.000 2.175 82 E HA 0.183 4.533 4.350 -0.000 0.000 0.195 82 E C 2.225 178.821 176.600 -0.007 0.000 0.934 82 E CA 0.296 56.692 56.400 -0.007 0.000 0.870 82 E CB 0.131 29.827 29.700 -0.006 0.000 0.838 82 E HN 0.183 nan 8.360 nan 0.000 0.474 83 R N 1.604 122.100 120.500 -0.007 0.000 2.080 83 R HA -0.036 4.304 4.340 -0.000 0.000 0.236 83 R C 2.142 178.438 176.300 -0.007 0.000 1.137 83 R CA 1.435 57.532 56.100 -0.006 0.000 0.943 83 R CB -0.850 29.447 30.300 -0.007 0.000 0.846 83 R HN 0.309 nan 8.270 nan 0.000 0.431 84 I N -0.027 120.538 120.570 -0.009 0.000 2.423 84 I HA -0.277 3.893 4.170 -0.000 0.000 0.254 84 I C 1.891 178.001 176.117 -0.011 0.000 1.151 84 I CA 1.427 62.721 61.300 -0.010 0.000 1.421 84 I CB -0.030 37.963 38.000 -0.011 0.000 1.079 84 I HN 0.148 nan 8.210 nan 0.000 0.431 85 R N 0.197 120.692 120.500 -0.009 0.000 2.100 85 R HA -0.048 4.292 4.340 -0.000 0.000 0.220 85 R C 2.106 178.401 176.300 -0.009 0.000 1.091 85 R CA 1.606 57.700 56.100 -0.010 0.000 0.986 85 R CB -0.417 29.878 30.300 -0.009 0.000 0.888 85 R HN 0.474 nan 8.270 nan 0.000 0.444 86 V N -1.438 118.471 119.914 -0.008 0.000 2.667 86 V HA -0.041 4.079 4.120 -0.000 0.000 0.252 86 V C 1.842 177.932 176.094 -0.007 0.000 1.065 86 V CA 1.318 63.614 62.300 -0.007 0.000 1.083 86 V CB -0.525 31.295 31.823 -0.005 0.000 0.692 86 V HN 0.160 nan 8.190 nan 0.000 0.468 87 L N -0.140 121.078 121.223 -0.008 0.000 2.068 87 L HA 0.015 4.355 4.340 -0.000 0.000 0.204 87 L C 3.074 179.938 176.870 -0.011 0.000 1.076 87 L CA 1.621 56.456 54.840 -0.008 0.000 0.753 87 L CB -0.600 41.455 42.059 -0.007 0.000 0.910 87 L HN 0.177 nan 8.230 nan 0.000 0.439 88 R N 0.024 120.516 120.500 -0.013 0.000 2.185 88 R HA -0.250 4.090 4.340 -0.000 0.000 0.247 88 R C 2.122 178.413 176.300 -0.016 0.000 1.159 88 R CA 1.562 57.652 56.100 -0.016 0.000 0.988 88 R CB -0.326 29.964 30.300 -0.017 0.000 0.871 88 R HN 0.285 nan 8.270 nan 0.000 0.458 89 E N 1.177 121.369 120.200 -0.013 0.000 2.031 89 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 89 E C 1.735 178.328 176.600 -0.012 0.000 0.994 89 E CA 1.551 57.944 56.400 -0.012 0.000 0.800 89 E CB 0.016 29.710 29.700 -0.010 0.000 0.752 89 E HN 0.196 nan 8.360 nan 0.000 0.447 90 E N 0.808 121.002 120.200 -0.010 0.000 2.038 90 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 90 E C 2.456 179.049 176.600 -0.012 0.000 1.000 90 E CA 1.173 57.568 56.400 -0.009 0.000 0.803 90 E CB -0.755 28.942 29.700 -0.006 0.000 0.750 90 E HN 0.361 nan 8.360 nan 0.000 0.448 91 L N 0.765 121.979 121.223 -0.014 0.000 1.997 91 L HA -0.216 4.124 4.340 -0.000 0.000 0.216 91 L C 2.553 179.409 176.870 -0.023 0.000 1.074 91 L CA 1.655 56.484 54.840 -0.018 0.000 0.763 91 L CB -0.807 41.239 42.059 -0.022 0.000 0.890 91 L HN 0.091 nan 8.230 nan 0.000 0.434 92 A N -0.465 122.341 122.820 -0.023 0.000 2.121 92 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 92 A C 2.238 179.809 177.584 -0.022 0.000 1.154 92 A CA 1.172 53.194 52.037 -0.025 0.000 0.679 92 A CB -0.380 18.606 19.000 -0.024 0.000 0.795 92 A HN 0.346 nan 8.150 nan 0.000 0.458 93 K N -0.675 119.715 120.400 -0.017 0.000 2.280 93 K HA -0.115 4.205 4.320 -0.000 0.000 0.202 93 K C 1.021 177.612 176.600 -0.014 0.000 1.047 93 K CA 1.431 57.710 56.287 -0.014 0.000 0.942 93 K CB -0.199 32.295 32.500 -0.010 0.000 0.739 93 K HN 0.626 nan 8.250 nan 0.000 0.457 94 L N -2.885 118.328 121.223 -0.016 0.000 2.766 94 L HA 0.267 4.607 4.340 -0.000 0.000 0.242 94 L C -0.145 176.712 176.870 -0.022 0.000 1.136 94 L CA -0.049 54.782 54.840 -0.015 0.000 0.933 94 L CB 0.437 42.490 42.059 -0.011 0.000 1.241 94 L HN -0.283 nan 8.230 nan 0.000 0.522 95 T N 0.302 114.839 114.554 -0.029 0.000 3.143 95 T HA 0.531 4.881 4.350 -0.000 0.000 0.312 95 T C 0.600 175.277 174.700 -0.038 0.000 0.986 95 T CA -0.314 61.763 62.100 -0.038 0.000 1.024 95 T CB 1.655 70.492 68.868 -0.052 0.000 1.030 95 T HN 0.156 nan 8.240 nan 0.000 0.448 96 G N 2.896 111.674 108.800 -0.037 0.000 3.356 96 G HA2 0.189 4.149 3.960 -0.000 0.000 0.239 96 G HA3 0.189 4.149 3.960 -0.000 0.000 0.239 96 G C 0.273 175.150 174.900 -0.039 0.000 1.252 96 G CA 0.047 45.126 45.100 -0.034 0.000 1.611 96 G HN 0.458 nan 8.290 nan 0.000 0.580 97 K N -0.353 120.019 120.400 -0.047 0.000 2.354 97 K HA 0.225 4.545 4.320 -0.000 0.000 0.238 97 K C -0.042 176.529 176.600 -0.048 0.000 1.068 97 K CA -1.023 55.231 56.287 -0.054 0.000 0.925 97 K CB 0.785 33.239 32.500 -0.076 0.000 1.286 97 K HN 0.002 nan 8.250 nan 0.000 0.500 98 N N 2.204 120.873 118.700 -0.052 0.000 2.549 98 N HA 0.002 4.742 4.740 -0.000 0.000 0.267 98 N C -0.368 175.113 175.510 -0.049 0.000 1.182 98 N CA -0.017 53.006 53.050 -0.044 0.000 1.019 98 N CB 0.163 38.625 38.487 -0.042 0.000 1.380 98 N HN 0.353 nan 8.380 nan 0.000 0.505 99 V N 1.960 121.848 119.914 -0.043 0.000 1.935 99 V HA 0.340 4.460 4.120 -0.000 0.000 0.262 99 V C 1.225 177.297 176.094 -0.036 0.000 1.726 99 V CA -0.992 61.283 62.300 -0.042 0.000 1.656 99 V CB -1.347 30.455 31.823 -0.036 0.000 1.532 99 V HN 0.456 nan 8.190 nan 0.000 0.509 100 A N 3.493 126.290 122.820 -0.038 0.000 2.275 100 A HA 0.737 5.057 4.320 -0.000 0.000 0.276 100 A C 0.007 177.571 177.584 -0.034 0.000 1.232 100 A CA -0.009 52.008 52.037 -0.033 0.000 0.814 100 A CB 0.451 19.432 19.000 -0.032 0.000 1.145 100 A HN 1.644 nan 8.150 nan 0.000 0.508 101 L N -0.358 120.845 121.223 -0.033 0.000 3.688 101 L HA 0.189 4.529 4.340 -0.000 0.000 0.258 101 L C -1.213 175.632 176.870 -0.041 0.000 0.993 101 L CA -0.490 54.327 54.840 -0.038 0.000 1.283 101 L CB 0.439 42.480 42.059 -0.031 0.000 1.960 101 L HN 0.834 nan 8.230 nan 0.000 0.652 102 N N 2.203 120.868 118.700 -0.058 0.000 2.405 102 N HA 0.645 5.385 4.740 -0.000 0.000 0.269 102 N C -0.705 174.762 175.510 -0.071 0.000 1.249 102 N CA -0.284 52.728 53.050 -0.064 0.000 0.974 102 N CB 1.981 40.415 38.487 -0.089 0.000 1.204 102 N HN 0.368 nan 8.380 nan 0.000 0.565 103 V N 1.583 121.460 119.914 -0.062 0.000 3.317 103 V HA 0.044 4.164 4.120 -0.000 0.000 0.363 103 V C -0.023 176.058 176.094 -0.022 0.000 1.205 103 V CA -0.560 61.712 62.300 -0.046 0.000 1.598 103 V CB 0.757 32.565 31.823 -0.025 0.000 0.958 103 V HN 0.473 nan 8.190 nan 0.000 0.534 104 Q N 1.380 121.164 119.800 -0.026 0.000 3.055 104 Q HA 0.405 4.745 4.340 -0.000 0.000 0.190 104 Q C 0.290 176.332 176.000 0.069 0.000 1.173 104 Q CA 0.417 56.255 55.803 0.058 0.000 1.266 104 Q CB 1.232 30.096 28.738 0.211 0.000 1.338 104 Q HN 0.796 nan 8.270 nan 0.000 0.707 105 E N -1.573 118.679 120.200 0.087 0.000 2.368 105 E HA 0.540 4.890 4.350 -0.000 0.000 0.257 105 E C -1.704 174.928 176.600 0.053 0.000 1.022 105 E CA -0.597 55.838 56.400 0.057 0.000 0.886 105 E CB 1.878 31.597 29.700 0.031 0.000 1.740 105 E HN 0.193 nan 8.360 nan 0.000 0.456 106 V N 2.377 122.308 119.914 0.029 0.000 2.569 106 V HA 0.135 4.255 4.120 -0.000 0.000 0.301 106 V C -0.013 176.085 176.094 0.007 0.000 1.044 106 V CA -0.643 61.666 62.300 0.015 0.000 0.874 106 V CB 1.433 33.262 31.823 0.010 0.000 1.002 106 V HN 0.641 nan 8.190 nan 0.000 0.424 107 Q N 2.108 121.910 119.800 0.003 0.000 2.437 107 Q HA 0.089 4.429 4.340 -0.000 0.000 0.210 107 Q C 0.693 176.691 176.000 -0.002 0.000 0.972 107 Q CA 0.952 56.756 55.803 0.001 0.000 0.903 107 Q CB 0.029 28.766 28.738 -0.001 0.000 0.967 107 Q HN 0.686 nan 8.270 nan 0.000 0.486 108 N N -1.482 117.216 118.700 -0.003 0.000 2.875 108 N HA 0.113 4.853 4.740 -0.000 0.000 0.253 108 N C -2.682 172.825 175.510 -0.005 0.000 1.296 108 N CA -0.992 52.056 53.050 -0.005 0.000 0.816 108 N CB 1.318 39.801 38.487 -0.005 0.000 1.504 108 N HN -0.224 nan 8.380 nan 0.000 0.582 109 P HA 0.070 nan 4.420 nan 0.000 0.226 109 P C 0.143 177.440 177.300 -0.005 0.000 1.153 109 P CA 0.773 63.869 63.100 -0.005 0.000 0.777 109 P CB 0.235 31.930 31.700 -0.009 0.000 0.794 110 N N -0.231 118.467 118.700 -0.003 0.000 2.410 110 N HA 0.134 4.874 4.740 -0.000 0.000 0.231 110 N C 0.451 175.963 175.510 0.004 0.000 1.172 110 N CA 0.416 53.466 53.050 0.000 0.000 0.849 110 N CB -0.009 38.479 38.487 0.001 0.000 1.116 110 N HN 0.273 nan 8.380 nan 0.000 0.485 111 L N -0.875 120.349 121.223 0.001 0.000 3.573 111 L HA 0.165 4.505 4.340 -0.000 0.000 0.335 111 L C -0.012 176.857 176.870 -0.001 0.000 1.321 111 L CA 0.019 54.860 54.840 0.002 0.000 1.009 111 L CB 0.705 42.761 42.059 -0.006 0.000 1.417 111 L HN -0.094 nan 8.230 nan 0.000 0.619 112 S N -0.095 115.604 115.700 -0.001 0.000 2.389 112 S HA 0.541 5.011 4.470 -0.000 0.000 0.201 112 S C 1.033 175.629 174.600 -0.008 0.000 1.422 112 S CA 0.235 58.432 58.200 -0.005 0.000 1.216 112 S CB 1.267 64.462 63.200 -0.008 0.000 1.130 112 S HN 0.292 nan 8.310 nan 0.000 0.465 113 A N 6.502 129.317 122.820 -0.008 0.000 1.894 113 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 113 A C -0.599 176.955 177.584 -0.051 0.000 1.237 113 A CA 2.310 54.327 52.037 -0.033 0.000 0.660 113 A CB -2.119 16.845 19.000 -0.061 0.000 0.835 113 A HN 0.648 nan 8.150 nan 0.000 0.461 114 P HA -0.201 nan 4.420 nan 0.000 0.219 114 P C 1.193 178.477 177.300 -0.027 0.000 1.149 114 P CA 1.448 64.526 63.100 -0.037 0.000 0.835 114 P CB -0.140 31.559 31.700 -0.002 0.000 0.778 115 L N -2.273 118.940 121.223 -0.017 0.000 2.185 115 L HA -0.051 4.289 4.340 -0.000 0.000 0.198 115 L C 2.354 179.213 176.870 -0.019 0.000 1.079 115 L CA 0.656 55.491 54.840 -0.010 0.000 0.780 115 L CB -1.310 40.745 42.059 -0.007 0.000 0.955 115 L HN -0.231 nan 8.230 nan 0.000 0.462 116 V N 0.868 120.770 119.914 -0.020 0.000 2.370 116 V HA -0.366 3.754 4.120 -0.000 0.000 0.252 116 V C 2.793 178.870 176.094 -0.027 0.000 1.068 116 V CA 1.960 64.249 62.300 -0.018 0.000 1.061 116 V CB -1.421 30.397 31.823 -0.008 0.000 0.656 116 V HN 0.489 nan 8.190 nan 0.000 0.455 117 A N -0.262 122.531 122.820 -0.044 0.000 1.834 117 A HA -0.324 3.996 4.320 -0.000 0.000 0.216 117 A C 2.209 179.757 177.584 -0.060 0.000 1.203 117 A CA 2.218 54.218 52.037 -0.062 0.000 0.621 117 A CB -0.754 18.182 19.000 -0.106 0.000 0.841 117 A HN 0.584 nan 8.150 nan 0.000 0.446 118 Q N -0.967 118.802 119.800 -0.052 0.000 2.133 118 Q HA -0.279 4.061 4.340 -0.000 0.000 0.208 118 Q C 2.330 178.324 176.000 -0.010 0.000 0.991 118 Q CA 2.017 57.811 55.803 -0.015 0.000 0.867 118 Q CB -0.295 28.487 28.738 0.073 0.000 0.911 118 Q HN 0.672 nan 8.270 nan 0.000 0.417 119 R N 0.273 120.758 120.500 -0.026 0.000 2.103 119 R HA -0.192 4.148 4.340 -0.000 0.000 0.234 119 R C 2.159 178.413 176.300 -0.077 0.000 1.132 119 R CA 1.944 58.014 56.100 -0.049 0.000 0.925 119 R CB -0.403 29.872 30.300 -0.042 0.000 0.842 119 R HN 0.142 nan 8.270 nan 0.000 0.430 120 V N 1.350 121.228 119.914 -0.059 0.000 2.332 120 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 120 V C 2.558 178.609 176.094 -0.071 0.000 1.055 120 V CA 1.869 64.133 62.300 -0.060 0.000 1.038 120 V CB -0.947 30.865 31.823 -0.019 0.000 0.651 120 V HN 0.620 nan 8.190 nan 0.000 0.450 121 A N -0.119 122.665 122.820 -0.061 0.000 1.884 121 A HA -0.335 3.985 4.320 -0.000 0.000 0.219 121 A C 2.135 179.670 177.584 -0.080 0.000 1.197 121 A CA 2.421 54.418 52.037 -0.067 0.000 0.637 121 A CB -0.597 18.351 19.000 -0.087 0.000 0.827 121 A HN 0.655 nan 8.150 nan 0.000 0.450 122 E N -0.684 119.465 120.200 -0.086 0.000 2.005 122 E HA -0.267 4.083 4.350 -0.000 0.000 0.198 122 E C 2.303 178.767 176.600 -0.227 0.000 1.010 122 E CA 1.455 57.786 56.400 -0.116 0.000 0.825 122 E CB -0.356 29.283 29.700 -0.102 0.000 0.769 122 E HN 0.707 nan 8.360 nan 0.000 0.456 123 Q N 0.274 119.856 119.800 -0.363 0.000 2.182 123 Q HA -0.262 4.078 4.340 -0.000 0.000 0.213 123 Q C 2.303 178.100 176.000 -0.339 0.000 1.000 123 Q CA 1.595 56.990 55.803 -0.680 0.000 0.889 123 Q CB -0.411 28.014 28.738 -0.523 0.000 0.932 123 Q HN 0.406 nan 8.270 nan 0.000 0.415 124 I N 0.675 121.167 120.570 -0.129 0.000 2.142 124 I HA -0.273 3.897 4.170 -0.000 0.000 0.240 124 I C 1.939 178.055 176.117 -0.003 0.000 1.078 124 I CA 1.411 62.708 61.300 -0.005 0.000 1.343 124 I CB -0.304 37.706 38.000 0.016 0.000 1.046 124 I HN 0.253 nan 8.210 nan 0.000 0.405 125 E N 0.473 120.639 120.200 -0.056 0.000 2.409 125 E HA -0.164 4.186 4.350 -0.000 0.000 0.198 125 E C 1.869 178.450 176.600 -0.030 0.000 1.024 125 E CA 0.496 56.861 56.400 -0.059 0.000 0.861 125 E CB -0.076 29.580 29.700 -0.073 0.000 0.788 125 E HN 0.495 nan 8.360 nan 0.000 0.521 126 R N 0.470 120.940 120.500 -0.049 0.000 2.310 126 R HA 0.124 4.464 4.340 -0.000 0.000 0.202 126 R C -0.111 176.366 176.300 0.294 0.000 0.933 126 R CA -0.081 56.044 56.100 0.042 0.000 1.054 126 R CB 0.246 30.385 30.300 -0.268 0.000 0.985 126 R HN -0.097 nan 8.270 nan 0.000 0.489 127 R N -0.522 120.119 120.500 0.234 0.000 3.322 127 R HA -0.140 4.200 4.340 -0.000 0.000 0.266 127 R C -1.165 175.360 176.300 0.374 0.000 1.072 127 R CA 0.389 56.642 56.100 0.255 0.000 0.715 127 R CB -2.493 27.911 30.300 0.174 0.000 1.199 127 R HN 0.024 nan 8.270 nan 0.000 0.421 128 F N 0.066 120.038 119.950 0.037 0.000 2.408 128 F HA 0.632 5.159 4.527 0.000 0.000 0.325 128 F C 1.347 177.167 175.800 0.034 0.000 1.082 128 F CA -1.625 56.393 58.000 0.030 0.000 1.032 128 F CB 0.679 39.693 39.000 0.023 0.000 1.259 128 F HN 0.166 nan 8.300 nan 0.000 0.503 129 A N 1.657 124.579 122.820 0.169 0.000 2.618 129 A HA 0.291 4.611 4.320 -0.000 0.000 0.293 129 A C 1.073 178.733 177.584 0.127 0.000 1.413 129 A CA -0.193 51.907 52.037 0.104 0.000 1.074 129 A CB -1.032 17.996 19.000 0.048 0.000 1.087 129 A HN 0.681 nan 8.150 nan 0.000 0.553 130 V N 2.890 122.877 119.914 0.122 0.000 2.527 130 V HA -0.307 3.813 4.120 -0.000 0.000 0.255 130 V C 2.545 178.687 176.094 0.079 0.000 1.081 130 V CA 2.546 64.908 62.300 0.105 0.000 1.092 130 V CB -1.097 30.784 31.823 0.097 0.000 0.673 130 V HN 0.923 nan 8.190 nan 0.000 0.470 131 R N 1.215 121.754 120.500 0.066 0.000 2.052 131 R HA -0.087 4.253 4.340 -0.000 0.000 0.224 131 R C 2.622 178.945 176.300 0.038 0.000 1.165 131 R CA 1.822 57.949 56.100 0.046 0.000 0.939 131 R CB -0.635 29.687 30.300 0.037 0.000 0.834 131 R HN 0.614 nan 8.270 nan 0.000 0.435 132 R N 0.165 120.690 120.500 0.042 0.000 2.127 132 R HA -0.038 4.302 4.340 -0.000 0.000 0.238 132 R C 1.820 178.153 176.300 0.056 0.000 1.134 132 R CA 1.604 57.726 56.100 0.038 0.000 0.975 132 R CB -0.762 29.559 30.300 0.035 0.000 0.865 132 R HN 0.238 nan 8.270 nan 0.000 0.447 133 A N 1.163 124.034 122.820 0.086 0.000 2.186 133 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 133 A C 1.957 179.572 177.584 0.052 0.000 1.159 133 A CA 1.023 53.120 52.037 0.099 0.000 0.680 133 A CB -0.208 18.866 19.000 0.124 0.000 0.787 133 A HN 0.356 nan 8.150 nan 0.000 0.467 134 I N -1.368 119.222 120.570 0.033 0.000 2.947 134 I HA -0.004 4.166 4.170 -0.000 0.000 0.263 134 I C 1.894 178.003 176.117 -0.014 0.000 1.130 134 I CA 0.627 61.931 61.300 0.006 0.000 1.448 134 I CB -1.019 36.976 38.000 -0.008 0.000 1.222 134 I HN 0.146 nan 8.210 nan 0.000 0.453 135 K N 1.137 121.528 120.400 -0.014 0.000 2.089 135 K HA -0.230 4.090 4.320 -0.000 0.000 0.210 135 K C 1.993 178.586 176.600 -0.011 0.000 1.048 135 K CA 1.699 57.972 56.287 -0.024 0.000 0.926 135 K CB -0.275 32.218 32.500 -0.012 0.000 0.714 135 K HN 0.476 nan 8.250 nan 0.000 0.448 136 Q N -0.515 119.291 119.800 0.009 0.000 2.089 136 Q HA 0.063 4.403 4.340 -0.000 0.000 0.195 136 Q C 2.016 178.023 176.000 0.013 0.000 0.963 136 Q CA 0.916 56.729 55.803 0.016 0.000 0.834 136 Q CB -0.068 28.692 28.738 0.037 0.000 0.906 136 Q HN 0.333 nan 8.270 nan 0.000 0.452 137 A N 0.066 122.895 122.820 0.014 0.000 2.186 137 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 137 A C 1.929 179.516 177.584 0.005 0.000 1.159 137 A CA 1.152 53.194 52.037 0.010 0.000 0.680 137 A CB -0.167 18.839 19.000 0.009 0.000 0.787 137 A HN 0.216 nan 8.150 nan 0.000 0.467 138 V N -1.559 118.353 119.914 -0.004 0.000 2.806 138 V HA -0.058 4.062 4.120 -0.000 0.000 0.239 138 V C 2.278 178.368 176.094 -0.006 0.000 1.113 138 V CA 1.316 63.611 62.300 -0.009 0.000 1.137 138 V CB -0.209 31.591 31.823 -0.037 0.000 0.865 138 V HN 0.564 nan 8.190 nan 0.000 0.482 139 Q N 0.791 120.586 119.800 -0.009 0.000 2.515 139 Q HA -0.156 4.184 4.340 -0.000 0.000 0.215 139 Q C 1.975 177.977 176.000 0.002 0.000 0.983 139 Q CA 1.531 57.331 55.803 -0.005 0.000 0.905 139 Q CB -0.347 28.388 28.738 -0.005 0.000 0.961 139 Q HN 0.563 nan 8.270 nan 0.000 0.503 140 R N -1.340 119.163 120.500 0.005 0.000 2.033 140 R HA -0.001 4.339 4.340 -0.000 0.000 0.219 140 R C 1.897 178.202 176.300 0.008 0.000 1.223 140 R CA 1.251 57.355 56.100 0.007 0.000 0.971 140 R CB -0.455 29.850 30.300 0.009 0.000 0.855 140 R HN 0.202 nan 8.270 nan 0.000 0.452 141 V N 1.906 121.827 119.914 0.011 0.000 2.439 141 V HA -0.318 3.802 4.120 -0.000 0.000 0.253 141 V C 2.538 178.643 176.094 0.018 0.000 1.074 141 V CA 1.650 63.960 62.300 0.016 0.000 1.076 141 V CB -0.432 31.406 31.823 0.025 0.000 0.664 141 V HN 0.434 nan 8.190 nan 0.000 0.461 142 M N -0.814 118.796 119.600 0.017 0.000 2.193 142 M HA -0.081 4.399 4.480 -0.000 0.000 0.265 142 M C 2.217 178.525 176.300 0.013 0.000 1.071 142 M CA 1.479 56.790 55.300 0.018 0.000 1.140 142 M CB -0.968 31.640 32.600 0.013 0.000 1.369 142 M HN 0.486 nan 8.290 nan 0.000 0.423 143 E N 0.475 120.680 120.200 0.008 0.000 2.153 143 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 143 E C 0.888 177.491 176.600 0.006 0.000 0.988 143 E CA 1.291 57.695 56.400 0.006 0.000 0.811 143 E CB 0.150 29.853 29.700 0.005 0.000 0.746 143 E HN 0.396 nan 8.360 nan 0.000 0.466 144 S N 0.019 115.723 115.700 0.006 0.000 2.596 144 S HA 0.368 4.838 4.470 -0.000 0.000 0.248 144 S C 0.325 174.927 174.600 0.003 0.000 1.162 144 S CA -0.080 58.122 58.200 0.004 0.000 1.185 144 S CB 0.099 63.301 63.200 0.003 0.000 0.833 144 S HN 0.423 nan 8.310 nan 0.000 0.472 145 G N 0.127 108.930 108.800 0.005 0.000 3.295 145 G HA2 0.372 4.332 3.960 -0.000 0.000 0.627 145 G HA3 0.372 4.332 3.960 -0.000 0.000 0.627 145 G C -0.163 174.740 174.900 0.005 0.000 0.847 145 G CA -0.393 44.710 45.100 0.004 0.000 0.907 145 G HN 1.994 nan 8.290 nan 0.000 0.502 146 A N 3.090 125.919 122.820 0.015 0.000 2.573 146 A HA 0.650 4.970 4.320 -0.000 0.000 0.312 146 A C 0.452 178.076 177.584 0.066 0.000 1.041 146 A CA 0.088 52.140 52.037 0.024 0.000 0.880 146 A CB 0.699 19.723 19.000 0.040 0.000 1.249 146 A HN 0.755 nan 8.150 nan 0.000 0.385 147 K N 0.748 121.193 120.400 0.075 0.000 2.589 147 K HA 0.244 4.564 4.320 -0.000 0.000 0.192 147 K C 0.700 177.548 176.600 0.414 0.000 1.029 147 K CA 1.145 57.570 56.287 0.230 0.000 1.031 147 K CB 0.005 32.635 32.500 0.216 0.000 0.821 147 K HN 1.536 nan 8.250 nan 0.000 0.502 148 G N -0.399 108.575 108.800 0.291 0.000 2.387 148 G HA2 0.482 4.442 3.960 -0.000 0.000 0.309 148 G HA3 0.482 4.442 3.960 -0.000 0.000 0.309 148 G C -1.675 173.338 174.900 0.188 0.000 1.641 148 G CA -0.296 44.952 45.100 0.245 0.000 0.904 148 G HN 0.164 nan 8.290 nan 0.000 0.661 149 A N 1.360 124.247 122.820 0.112 0.000 2.485 149 A HA 1.035 5.355 4.320 -0.000 0.000 0.292 149 A C -0.380 177.243 177.584 0.064 0.000 1.147 149 A CA -0.784 51.309 52.037 0.094 0.000 0.750 149 A CB 2.370 21.397 19.000 0.045 0.000 1.331 149 A HN 1.417 nan 8.150 nan 0.000 0.419 150 K N 0.389 120.840 120.400 0.085 0.000 2.554 150 K HA 0.419 4.739 4.320 -0.000 0.000 0.292 150 K C -2.313 174.376 176.600 0.149 0.000 1.117 150 K CA -0.298 56.016 56.287 0.044 0.000 1.080 150 K CB 1.110 33.629 32.500 0.032 0.000 1.401 150 K HN 0.643 nan 8.250 nan 0.000 0.437 151 V N 5.403 125.344 119.914 0.045 0.000 2.588 151 V HA 0.598 4.718 4.120 -0.000 0.000 0.304 151 V C -0.300 175.868 176.094 0.124 0.000 1.042 151 V CA -0.752 61.612 62.300 0.107 0.000 0.877 151 V CB 1.716 33.569 31.823 0.049 0.000 0.996 151 V HN 0.621 nan 8.190 nan 0.000 0.425 152 I N 4.437 125.139 120.570 0.219 0.000 2.436 152 I HA 0.581 4.751 4.170 -0.000 0.000 0.289 152 I C -0.642 175.595 176.117 0.199 0.000 1.010 152 I CA -0.826 60.627 61.300 0.255 0.000 1.098 152 I CB 2.175 40.373 38.000 0.331 0.000 1.266 152 I HN 0.330 nan 8.210 nan 0.000 0.434 153 V N 4.333 124.350 119.914 0.171 0.000 2.630 153 V HA 0.504 4.624 4.120 -0.000 0.000 0.305 153 V C 0.442 176.616 176.094 0.134 0.000 1.046 153 V CA -0.529 61.856 62.300 0.143 0.000 0.934 153 V CB 1.671 33.564 31.823 0.117 0.000 1.003 153 V HN 0.914 nan 8.190 nan 0.000 0.451 154 S N 2.679 118.455 115.700 0.126 0.000 2.414 154 S HA 0.624 5.094 4.470 -0.000 0.000 0.267 154 S C 0.667 175.319 174.600 0.086 0.000 1.165 154 S CA 0.024 58.285 58.200 0.102 0.000 1.028 154 S CB 0.339 63.601 63.200 0.104 0.000 1.154 154 S HN 1.197 nan 8.310 nan 0.000 0.472 155 G N -1.408 107.434 108.800 0.071 0.000 2.651 155 G HA2 0.423 4.383 3.960 -0.000 0.000 0.260 155 G HA3 0.423 4.383 3.960 -0.000 0.000 0.260 155 G C 0.149 175.087 174.900 0.063 0.000 1.216 155 G CA -0.569 44.563 45.100 0.054 0.000 0.913 155 G HN 0.717 nan 8.290 nan 0.000 0.535 156 R N -1.762 118.746 120.500 0.014 0.000 3.728 156 R HA -0.168 4.172 4.340 -0.000 0.000 0.478 156 R C 0.665 176.915 176.300 -0.084 0.000 0.932 156 R CA 0.706 56.772 56.100 -0.057 0.000 1.317 156 R CB -2.195 28.147 30.300 0.071 0.000 1.987 156 R HN 0.620 nan 8.270 nan 0.000 0.509 157 I N 1.946 122.519 120.570 0.005 0.000 3.417 157 I HA -0.258 3.912 4.170 -0.000 0.000 0.317 157 I C 1.692 177.801 176.117 -0.012 0.000 1.257 157 I CA 1.957 63.276 61.300 0.033 0.000 1.379 157 I CB -0.643 37.380 38.000 0.039 0.000 1.419 157 I HN 0.626 nan 8.210 nan 0.000 0.507 158 G N 4.291 113.113 108.800 0.036 0.000 2.284 158 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.247 158 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.247 158 G C 0.982 175.789 174.900 -0.155 0.000 1.012 158 G CA -0.023 45.090 45.100 0.021 0.000 0.618 158 G HN 1.674 nan 8.290 nan 0.000 0.521 159 G N -0.885 107.588 108.800 -0.546 0.000 2.192 159 G HA2 0.327 4.287 3.960 -0.000 0.000 0.193 159 G HA3 0.327 4.287 3.960 -0.000 0.000 0.193 159 G C 0.738 175.353 174.900 -0.474 0.000 0.999 159 G CA 1.032 45.513 45.100 -1.032 0.000 0.659 159 G HN 2.270 nan 8.290 nan 0.000 0.503 160 A N 0.470 123.129 122.820 -0.269 0.000 2.511 160 A HA 0.578 4.898 4.320 -0.000 0.000 0.242 160 A C 1.248 178.747 177.584 -0.142 0.000 1.069 160 A CA 1.374 53.322 52.037 -0.149 0.000 0.763 160 A CB 0.255 19.201 19.000 -0.090 0.000 1.001 160 A HN 0.640 nan 8.150 nan 0.000 0.498 161 E N 0.945 121.089 120.200 -0.094 0.000 2.055 161 E HA -0.256 4.094 4.350 -0.000 0.000 0.209 161 E C 0.807 177.375 176.600 -0.053 0.000 1.036 161 E CA 1.840 58.200 56.400 -0.066 0.000 0.849 161 E CB -0.032 29.645 29.700 -0.038 0.000 0.767 161 E HN 0.755 nan 8.360 nan 0.000 0.461 162 Q N 0.472 120.247 119.800 -0.042 0.000 2.296 162 Q HA 0.273 4.613 4.340 -0.000 0.000 0.262 162 Q C -1.371 174.610 176.000 -0.031 0.000 0.981 162 Q CA 0.209 55.995 55.803 -0.029 0.000 0.905 162 Q CB 1.256 29.982 28.738 -0.021 0.000 1.186 162 Q HN 0.305 nan 8.270 nan 0.000 0.399 163 A N 5.486 128.294 122.820 -0.020 0.000 2.450 163 A HA 0.517 4.837 4.320 -0.000 0.000 0.255 163 A C -0.374 177.210 177.584 -0.001 0.000 1.096 163 A CA -0.132 51.899 52.037 -0.010 0.000 0.778 163 A CB 0.312 19.316 19.000 0.006 0.000 1.031 163 A HN 0.837 nan 8.150 nan 0.000 0.494 164 R N 0.635 121.139 120.500 0.007 0.000 2.854 164 R HA 0.608 4.948 4.340 -0.000 0.000 0.271 164 R C -1.041 175.281 176.300 0.038 0.000 0.994 164 R CA -0.678 55.432 56.100 0.018 0.000 0.945 164 R CB 2.109 32.419 30.300 0.017 0.000 1.194 164 R HN 0.599 nan 8.270 nan 0.000 0.476 165 T N 1.574 116.155 114.554 0.046 0.000 2.770 165 T HA 0.139 4.489 4.350 -0.000 0.000 0.297 165 T C -0.917 173.848 174.700 0.109 0.000 0.997 165 T CA -0.325 61.818 62.100 0.072 0.000 0.949 165 T CB 0.837 69.738 68.868 0.053 0.000 0.941 165 T HN 0.317 nan 8.240 nan 0.000 0.457 166 E N 3.341 123.617 120.200 0.127 0.000 2.130 166 E HA 0.354 4.704 4.350 -0.000 0.000 0.284 166 E C -0.891 175.843 176.600 0.223 0.000 1.018 166 E CA -0.547 55.944 56.400 0.152 0.000 0.817 166 E CB 0.431 30.197 29.700 0.109 0.000 1.078 166 E HN 0.573 nan 8.360 nan 0.000 0.396 167 W N 4.438 125.752 121.300 0.025 0.000 2.382 167 W HA 0.728 5.388 4.660 0.000 0.000 0.482 167 W C -0.938 175.594 176.519 0.021 0.000 1.856 167 W CA 0.159 57.516 57.345 0.021 0.000 2.018 167 W CB 0.721 30.182 29.460 0.002 0.000 1.858 167 W HN 0.631 nan 8.180 nan 0.000 0.729 168 A N 1.053 123.290 122.820 -0.971 0.000 1.953 168 A HA 0.499 4.819 4.320 -0.000 0.000 0.540 168 A C -1.190 175.906 177.584 -0.814 0.000 0.208 168 A CA -0.315 51.189 52.037 -0.887 0.000 0.271 168 A CB -1.380 17.418 19.000 -0.336 0.000 3.067 168 A HN 2.023 nan 8.150 nan 0.000 0.469 169 A N 1.473 123.830 122.820 -0.773 0.000 2.581 169 A HA 0.992 5.312 4.320 -0.000 0.000 0.290 169 A C -0.706 176.719 177.584 -0.265 0.000 1.119 169 A CA 0.350 52.136 52.037 -0.418 0.000 0.670 169 A CB 1.391 20.172 19.000 -0.366 0.000 1.280 169 A HN 2.057 nan 8.150 nan 0.000 0.425 170 Q N -0.900 118.820 119.800 -0.133 0.000 2.534 170 Q HA 0.531 4.871 4.340 -0.000 0.000 0.290 170 Q C 0.228 176.218 176.000 -0.017 0.000 0.991 170 Q CA 0.289 56.049 55.803 -0.072 0.000 0.783 170 Q CB 1.915 30.618 28.738 -0.057 0.000 1.470 170 Q HN 2.778 nan 8.270 nan 0.000 0.406 171 G N 1.550 110.351 108.800 0.002 0.000 2.509 171 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.256 171 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.256 171 G C -1.067 173.849 174.900 0.027 0.000 1.152 171 G CA -0.084 45.039 45.100 0.039 0.000 0.951 171 G HN 0.603 nan 8.290 nan 0.000 0.559 172 R N -0.866 119.660 120.500 0.042 0.000 2.574 172 R HA 0.581 4.921 4.340 -0.000 0.000 0.288 172 R C -1.364 174.816 176.300 -0.200 0.000 1.004 172 R CA -0.667 55.393 56.100 -0.067 0.000 0.895 172 R CB 2.624 32.881 30.300 -0.072 0.000 1.191 172 R HN 0.609 nan 8.270 nan 0.000 0.444 173 V N 3.674 123.458 119.914 -0.218 0.000 2.454 173 V HA 0.251 4.371 4.120 -0.000 0.000 0.267 173 V C -2.162 173.795 176.094 -0.228 0.000 0.993 173 V CA -1.151 61.011 62.300 -0.229 0.000 0.836 173 V CB 1.502 33.281 31.823 -0.074 0.000 1.055 173 V HN 0.717 nan 8.190 nan 0.000 0.452 174 P HA 0.351 nan 4.420 nan 0.000 0.227 174 P C 0.279 177.563 177.300 -0.026 0.000 1.815 174 P CA -0.372 62.622 63.100 -0.178 0.000 1.134 174 P CB 1.388 32.959 31.700 -0.214 0.000 1.795 175 L N 0.923 122.164 121.223 0.029 0.000 2.633 175 L HA -0.026 4.314 4.340 -0.000 0.000 0.235 175 L C 1.895 178.965 176.870 0.335 0.000 1.163 175 L CA 1.345 56.293 54.840 0.180 0.000 0.859 175 L CB -1.457 40.696 42.059 0.157 0.000 0.973 175 L HN 0.498 nan 8.230 nan 0.000 0.451 176 H N -1.860 117.262 119.070 0.086 0.000 2.586 176 H HA 0.217 4.773 4.556 0.000 0.000 0.273 176 H C -0.002 175.427 175.328 0.168 0.000 0.997 176 H CA -0.143 55.982 56.048 0.129 0.000 1.177 176 H CB 0.593 30.382 29.762 0.044 0.000 1.471 176 H HN 0.193 nan 8.280 nan 0.000 0.538 177 T N 2.600 117.296 114.554 0.237 0.000 2.770 177 T HA 0.084 4.434 4.350 -0.000 0.000 0.297 177 T C 1.281 176.057 174.700 0.127 0.000 0.997 177 T CA -0.530 61.659 62.100 0.148 0.000 0.949 177 T CB 1.778 70.707 68.868 0.101 0.000 0.941 177 T HN 0.045 nan 8.240 nan 0.000 0.457 178 L N 2.906 124.149 121.223 0.033 0.000 1.933 178 L HA -0.100 4.240 4.340 -0.000 0.000 0.220 178 L C 2.078 178.943 176.870 -0.008 0.000 1.078 178 L CA 1.833 56.618 54.840 -0.092 0.000 0.773 178 L CB -1.020 40.919 42.059 -0.200 0.000 0.890 178 L HN 0.769 nan 8.230 nan 0.000 0.434 179 R N 0.760 121.266 120.500 0.010 0.000 3.853 179 R HA 0.164 4.504 4.340 -0.000 0.000 0.169 179 R C 0.476 176.847 176.300 0.119 0.000 1.823 179 R CA 0.763 56.888 56.100 0.041 0.000 1.283 179 R CB -0.607 29.713 30.300 0.034 0.000 1.323 179 R HN 0.309 nan 8.270 nan 0.000 0.741 180 A N 2.077 124.996 122.820 0.165 0.000 2.664 180 A HA 0.063 4.383 4.320 -0.000 0.000 0.222 180 A C 0.272 178.034 177.584 0.297 0.000 1.320 180 A CA -0.156 52.105 52.037 0.373 0.000 1.029 180 A CB 0.125 19.411 19.000 0.476 0.000 1.318 180 A HN 0.677 nan 8.150 nan 0.000 0.589 181 N N 0.671 119.454 118.700 0.138 0.000 2.705 181 N HA -0.179 4.561 4.740 -0.000 0.000 0.302 181 N C -0.644 174.950 175.510 0.140 0.000 1.168 181 N CA 0.807 53.905 53.050 0.080 0.000 0.760 181 N CB -1.078 37.410 38.487 0.001 0.000 0.986 181 N HN 0.523 nan 8.380 nan 0.000 0.568 182 I N 0.975 121.667 120.570 0.205 0.000 2.460 182 I HA 0.228 4.398 4.170 -0.000 0.000 0.298 182 I C 0.176 176.391 176.117 0.163 0.000 0.989 182 I CA -0.964 60.494 61.300 0.264 0.000 1.173 182 I CB 1.482 39.696 38.000 0.355 0.000 1.338 182 I HN 0.348 nan 8.210 nan 0.000 0.456 183 D N 4.924 125.408 120.400 0.140 0.000 2.317 183 D HA 0.135 4.775 4.640 -0.000 0.000 0.234 183 D C -1.198 175.147 176.300 0.074 0.000 1.112 183 D CA -0.080 53.970 54.000 0.084 0.000 0.840 183 D CB 0.636 41.463 40.800 0.045 0.000 1.078 183 D HN 0.253 nan 8.370 nan 0.000 0.486 184 Y N 2.709 122.962 120.300 -0.077 0.000 2.341 184 Y HA 0.563 5.113 4.550 0.000 0.000 0.340 184 Y C 0.020 175.893 175.900 -0.045 0.000 0.997 184 Y CA -0.620 57.379 58.100 -0.169 0.000 1.149 184 Y CB 1.407 39.784 38.460 -0.138 0.000 1.171 184 Y HN 0.370 nan 8.280 nan 0.000 0.494 185 G N 6.334 114.764 108.800 -0.618 0.000 2.609 185 G HA2 0.474 4.434 3.960 -0.000 0.000 0.308 185 G HA3 0.474 4.434 3.960 -0.000 0.000 0.308 185 G C -2.329 172.304 174.900 -0.445 0.000 1.369 185 G CA -0.504 44.367 45.100 -0.382 0.000 0.958 185 G HN 0.535 nan 8.290 nan 0.000 0.499 186 F N 2.462 122.174 119.950 -0.396 0.000 2.556 186 F HA 0.846 5.373 4.527 -0.000 0.000 0.314 186 F C -0.450 175.288 175.800 -0.103 0.000 1.106 186 F CA -1.240 56.607 58.000 -0.255 0.000 0.911 186 F CB 2.315 41.220 39.000 -0.159 0.000 1.190 186 F HN 0.812 nan 8.300 nan 0.000 0.448 187 A N 5.815 127.956 122.820 -1.132 0.000 2.566 187 A HA 0.621 4.941 4.320 -0.000 0.000 0.297 187 A C -2.120 174.992 177.584 -0.787 0.000 1.059 187 A CA -0.730 50.733 52.037 -0.957 0.000 0.691 187 A CB 1.166 19.920 19.000 -0.410 0.000 1.282 187 A HN 0.685 nan 8.150 nan 0.000 0.401 188 L N 0.706 121.575 121.223 -0.590 0.000 2.466 188 L HA 0.687 5.027 4.340 -0.000 0.000 0.257 188 L C 0.817 177.588 176.870 -0.165 0.000 1.189 188 L CA 0.469 55.154 54.840 -0.259 0.000 0.813 188 L CB 1.274 43.240 42.059 -0.155 0.000 1.118 188 L HN 1.203 nan 8.230 nan 0.000 0.471 189 A N 2.573 125.344 122.820 -0.081 0.000 3.158 189 A HA 0.341 4.660 4.320 -0.000 0.000 0.302 189 A C -0.028 177.523 177.584 -0.054 0.000 1.162 189 A CA -0.753 51.242 52.037 -0.069 0.000 0.824 189 A CB 0.243 19.218 19.000 -0.042 0.000 1.322 189 A HN 0.713 nan 8.150 nan 0.000 0.510 190 R N 0.795 121.252 120.500 -0.072 0.000 2.491 190 R HA 0.551 4.891 4.340 -0.000 0.000 0.283 190 R C -0.067 176.155 176.300 -0.129 0.000 1.072 190 R CA 0.662 56.716 56.100 -0.077 0.000 1.048 190 R CB 0.327 30.587 30.300 -0.065 0.000 0.983 190 R HN 0.492 nan 8.270 nan 0.000 0.450 191 T N -1.343 113.087 114.554 -0.207 0.000 2.762 191 T HA 0.229 4.579 4.350 -0.000 0.000 0.272 191 T C 1.074 175.565 174.700 -0.349 0.000 0.982 191 T CA -0.629 61.250 62.100 -0.369 0.000 1.013 191 T CB 1.428 69.831 68.868 -0.774 0.000 1.309 191 T HN 0.472 nan 8.240 nan 0.000 0.572 192 T N 0.420 114.735 114.554 -0.399 0.000 2.867 192 T HA -0.046 4.304 4.350 -0.000 0.000 0.268 192 T C 1.473 176.108 174.700 -0.108 0.000 1.057 192 T CA 1.850 63.831 62.100 -0.198 0.000 1.136 192 T CB -0.593 68.206 68.868 -0.114 0.000 0.874 192 T HN 0.793 nan 8.240 nan 0.000 0.466 193 Y N 0.755 121.064 120.300 0.015 0.000 2.497 193 Y HA 0.619 5.169 4.550 -0.000 0.000 0.265 193 Y C 0.978 176.887 175.900 0.015 0.000 1.111 193 Y CA -0.687 57.422 58.100 0.015 0.000 1.288 193 Y CB -0.237 38.233 38.460 0.018 0.000 1.082 193 Y HN 0.231 nan 8.280 nan 0.000 0.536 194 G N -0.267 108.626 108.800 0.155 0.000 2.336 194 G HA2 0.377 4.337 3.960 -0.000 0.000 0.286 194 G HA3 0.377 4.337 3.960 -0.000 0.000 0.286 194 G C -1.996 172.952 174.900 0.081 0.000 1.269 194 G CA -0.413 44.785 45.100 0.163 0.000 0.873 194 G HN 0.047 nan 8.290 nan 0.000 0.494 195 V N 1.004 120.979 119.914 0.102 0.000 2.713 195 V HA 0.742 4.862 4.120 -0.000 0.000 0.307 195 V C -0.038 176.125 176.094 0.115 0.000 1.052 195 V CA -0.658 61.688 62.300 0.076 0.000 0.967 195 V CB 1.508 33.370 31.823 0.066 0.000 1.019 195 V HN 0.629 nan 8.190 nan 0.000 0.459 196 L N 1.913 123.196 121.223 0.099 0.000 2.256 196 L HA 0.834 5.174 4.340 -0.000 0.000 0.261 196 L C 0.285 177.239 176.870 0.140 0.000 1.022 196 L CA -0.271 54.642 54.840 0.121 0.000 0.828 196 L CB 2.064 44.190 42.059 0.112 0.000 1.374 196 L HN 0.783 nan 8.230 nan 0.000 0.436 197 G N -0.048 108.853 108.800 0.168 0.000 2.590 197 G HA2 0.588 4.548 3.960 -0.000 0.000 0.310 197 G HA3 0.588 4.548 3.960 -0.000 0.000 0.310 197 G C -1.545 173.501 174.900 0.244 0.000 1.347 197 G CA -0.227 45.038 45.100 0.275 0.000 0.963 197 G HN 0.204 nan 8.290 nan 0.000 0.494 198 V N 2.484 122.575 119.914 0.296 0.000 2.349 198 V HA 0.449 4.569 4.120 -0.000 0.000 0.284 198 V C -0.201 176.045 176.094 0.254 0.000 1.014 198 V CA -0.828 61.578 62.300 0.177 0.000 0.826 198 V CB 1.135 32.968 31.823 0.016 0.000 1.009 198 V HN 0.656 nan 8.190 nan 0.000 0.431 199 K N 3.487 124.004 120.400 0.195 0.000 2.323 199 K HA 0.851 5.171 4.320 -0.000 0.000 0.259 199 K C -0.519 176.135 176.600 0.090 0.000 0.947 199 K CA -0.411 55.939 56.287 0.104 0.000 0.819 199 K CB 2.575 35.239 32.500 0.273 0.000 1.109 199 K HN 0.752 nan 8.250 nan 0.000 0.429 200 A N 3.146 125.892 122.820 -0.125 0.000 2.355 200 A HA 0.640 4.960 4.320 -0.000 0.000 0.317 200 A C -1.680 175.863 177.584 -0.068 0.000 1.094 200 A CA -0.615 51.424 52.037 0.004 0.000 0.764 200 A CB 0.607 19.586 19.000 -0.035 0.000 1.230 200 A HN 0.629 nan 8.150 nan 0.000 0.448 201 Y N 2.365 122.716 120.300 0.085 0.000 2.331 201 Y HA 0.530 5.080 4.550 -0.000 0.000 0.334 201 Y C -0.137 175.837 175.900 0.124 0.000 0.960 201 Y CA -0.918 57.271 58.100 0.149 0.000 1.130 201 Y CB 1.701 40.267 38.460 0.177 0.000 1.164 201 Y HN 0.427 nan 8.280 nan 0.000 0.458 202 I N 4.808 125.523 120.570 0.242 0.000 2.410 202 I HA 0.164 4.334 4.170 -0.000 0.000 0.286 202 I C -0.883 175.394 176.117 0.267 0.000 1.009 202 I CA -0.902 60.517 61.300 0.198 0.000 1.111 202 I CB 1.203 39.265 38.000 0.104 0.000 1.262 202 I HN 0.425 nan 8.210 nan 0.000 0.443 203 F N 7.456 127.464 119.950 0.097 0.000 2.411 203 F HA 0.505 5.032 4.527 -0.000 0.000 0.355 203 F C -0.165 175.667 175.800 0.054 0.000 1.117 203 F CA -0.222 57.828 58.000 0.083 0.000 1.139 203 F CB 0.808 39.856 39.000 0.080 0.000 1.120 203 F HN 0.361 nan 8.300 nan 0.000 0.493 204 L N 3.922 124.892 121.223 -0.422 0.000 3.361 204 L HA 0.516 4.856 4.340 -0.000 0.000 0.187 204 L C 1.538 178.061 176.870 -0.578 0.000 1.335 204 L CA -0.084 54.505 54.840 -0.418 0.000 1.736 204 L CB -1.043 40.914 42.059 -0.170 0.000 1.878 204 L HN 0.624 nan 8.230 nan 0.000 0.899 205 G N -0.825 107.771 108.800 -0.339 0.000 2.479 205 G HA2 0.351 4.311 3.960 -0.000 0.000 0.275 205 G HA3 0.351 4.311 3.960 -0.000 0.000 0.275 205 G C -0.500 174.265 174.900 -0.224 0.000 1.421 205 G CA 0.167 45.123 45.100 -0.241 0.000 1.059 205 G HN 0.467 nan 8.290 nan 0.000 0.535 206 E N -3.672 116.479 120.200 -0.082 0.000 1.659 206 E HA 0.170 4.520 4.350 -0.000 0.000 0.189 206 E C -0.078 176.531 176.600 0.014 0.000 1.829 206 E CA -0.623 55.779 56.400 0.005 0.000 1.111 206 E CB 0.438 30.155 29.700 0.029 0.000 1.579 206 E HN 0.327 nan 8.360 nan 0.000 0.656 207 V N 0.064 119.996 119.914 0.030 0.000 5.331 207 V HA -0.163 3.957 4.120 -0.000 0.000 0.159 207 V C 0.464 176.564 176.094 0.010 0.000 0.735 207 V CA 2.084 64.397 62.300 0.022 0.000 0.590 207 V CB -2.990 28.843 31.823 0.018 0.000 0.222 207 V HN 0.519 nan 8.190 nan 0.000 0.363 208 I N 0.000 120.575 120.570 0.008 0.000 2.984 208 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 208 I CA 0.000 nan 61.300 nan 0.000 1.566 208 I CB 0.000 nan 38.000 nan 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494