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 1yun_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKRIGLFGGT FDPVHIGHMR SAVEMAEQFA LDELRLLPNA RPPHRETPQV DATA SEQUENCE SAAQRLAMVE RAVAGVERLT VDPRELQRDK PSYTIDTLES VRAELAADDQ DATA SEQUENCE LFMLIGWDAF CGLPTWHRWE ALLDHCHIVV LQRPDADSEP PESLRDLLAA DATA SEQUENCE RSVADPQALK GPGGQITFVW QTPLAVSATQ IRALLGAGRS VRFLVPDAVL DATA SEQUENCE NYIEAHHLYR 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 0.000 174.939 174.900 0.066 0.000 0.946 2 G CA 0.000 45.131 45.100 0.051 0.000 0.502 3 K N 0.789 121.233 120.400 0.074 0.000 2.203 3 K HA 0.585 4.905 4.320 0.000 0.000 0.251 3 K C -0.769 175.920 176.600 0.148 0.000 0.944 3 K CA -0.708 55.635 56.287 0.093 0.000 0.829 3 K CB 2.421 34.965 32.500 0.074 0.000 1.125 3 K HN 0.245 nan 8.250 nan 0.000 0.430 4 R N 2.510 123.120 120.500 0.184 0.000 2.204 4 R HA 0.360 4.701 4.340 0.000 0.000 0.341 4 R C -0.368 176.086 176.300 0.257 0.000 1.035 4 R CA -0.477 55.813 56.100 0.317 0.000 0.887 4 R CB 0.398 30.866 30.300 0.280 0.000 1.114 4 R HN 0.304 nan 8.270 nan 0.000 0.473 5 I N 2.124 122.887 120.570 0.321 0.000 2.406 5 I HA 0.381 4.551 4.170 0.000 0.000 0.290 5 I C 0.770 177.067 176.117 0.299 0.000 0.999 5 I CA -0.591 60.844 61.300 0.225 0.000 1.124 5 I CB 1.542 39.625 38.000 0.138 0.000 1.289 5 I HN 0.616 nan 8.210 nan 0.000 0.441 6 G N 5.344 114.258 108.800 0.190 0.000 2.471 6 G HA2 0.695 4.655 3.960 0.000 0.000 0.332 6 G HA3 0.695 4.655 3.960 0.000 0.000 0.332 6 G C -1.577 173.410 174.900 0.146 0.000 1.176 6 G CA -0.426 44.773 45.100 0.166 0.000 0.949 6 G HN 0.399 nan 8.290 nan 0.000 0.488 7 L N 0.593 121.908 121.223 0.154 0.000 2.439 7 L HA 0.598 4.938 4.340 0.000 0.000 0.270 7 L C -1.762 175.264 176.870 0.259 0.000 0.972 7 L CA -0.739 54.203 54.840 0.171 0.000 0.836 7 L CB 1.871 44.011 42.059 0.135 0.000 1.255 7 L HN 0.415 nan 8.230 nan 0.000 0.404 8 F N 4.440 124.446 119.950 0.092 0.000 2.434 8 F HA 0.747 5.274 4.527 0.000 0.000 0.367 8 F C 0.337 176.240 175.800 0.171 0.000 1.093 8 F CA -1.444 56.631 58.000 0.124 0.000 1.085 8 F CB 1.100 40.185 39.000 0.142 0.000 1.322 8 F HN 0.466 nan 8.300 nan 0.000 0.452 9 G N 2.389 111.326 108.800 0.228 0.000 2.372 9 G HA2 0.553 4.513 3.960 0.000 0.000 0.283 9 G HA3 0.553 4.513 3.960 0.000 0.000 0.283 9 G C -0.327 174.341 174.900 -0.386 0.000 1.177 9 G CA -0.130 44.953 45.100 -0.030 0.000 0.842 9 G HN 1.076 nan 8.290 nan 0.000 0.503 10 G N 0.021 108.318 108.800 -0.838 0.000 2.646 10 G HA2 0.437 4.397 3.960 0.000 0.000 0.291 10 G HA3 0.437 4.397 3.960 0.000 0.000 0.291 10 G C 0.498 174.785 174.900 -1.021 0.000 1.445 10 G CA 0.087 44.433 45.100 -1.257 0.000 0.814 10 G HN 0.434 nan 8.290 nan 0.000 0.495 11 T N 0.309 114.486 114.554 -0.628 0.000 2.821 11 T HA 0.013 4.363 4.350 0.000 0.000 0.267 11 T C 0.807 175.377 174.700 -0.216 0.000 1.046 11 T CA 1.333 63.241 62.100 -0.320 0.000 1.139 11 T CB -0.535 68.227 68.868 -0.178 0.000 0.871 11 T HN 0.808 nan 8.240 nan 0.000 0.454 12 F N 1.398 121.185 119.950 -0.273 0.000 2.688 12 F HA -0.151 4.376 4.527 0.000 0.000 0.276 12 F C 0.056 175.797 175.800 -0.098 0.000 1.034 12 F CA -0.211 57.585 58.000 -0.340 0.000 0.991 12 F CB -1.582 37.155 39.000 -0.437 0.000 1.119 12 F HN 0.136 nan 8.300 nan 0.000 0.837 13 D N 1.960 122.442 120.400 0.136 0.000 2.607 13 D HA 0.321 4.962 4.640 0.000 0.000 0.318 13 D C -2.413 173.954 176.300 0.112 0.000 1.212 13 D CA -1.646 52.473 54.000 0.198 0.000 0.861 13 D CB 1.023 41.924 40.800 0.168 0.000 1.064 13 D HN 0.076 nan 8.370 nan 0.000 0.500 14 P HA 0.250 nan 4.420 nan 0.000 0.288 14 P C -0.270 177.163 177.300 0.220 0.000 1.297 14 P CA -0.786 62.403 63.100 0.149 0.000 0.864 14 P CB 1.455 33.207 31.700 0.086 0.000 1.237 15 V N 2.000 122.007 119.914 0.154 0.000 2.673 15 V HA 0.140 4.260 4.120 0.000 0.000 0.303 15 V C 0.002 176.242 176.094 0.244 0.000 1.046 15 V CA 0.969 63.378 62.300 0.181 0.000 1.126 15 V CB -0.994 30.748 31.823 -0.134 0.000 0.934 15 V HN 0.912 nan 8.190 nan 0.000 0.487 16 H N 3.609 122.917 119.070 0.396 0.000 3.038 16 H HA 0.470 5.026 4.556 0.000 0.000 0.289 16 H C 0.731 176.080 175.328 0.035 0.000 1.510 16 H CA -0.286 55.800 56.048 0.065 0.000 1.227 16 H CB 0.620 30.334 29.762 -0.079 0.000 1.880 16 H HN 0.424 nan 8.280 nan 0.000 0.594 17 I N -1.965 118.768 120.570 0.271 0.000 2.546 17 I HA 0.144 4.314 4.170 0.000 0.000 0.255 17 I C 1.837 178.081 176.117 0.211 0.000 1.163 17 I CA 1.368 62.778 61.300 0.183 0.000 1.457 17 I CB -0.725 37.345 38.000 0.117 0.000 1.092 17 I HN 0.660 nan 8.210 nan 0.000 0.434 18 G N 1.473 110.485 108.800 0.353 0.000 2.446 18 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 18 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 18 G C 1.261 176.289 174.900 0.213 0.000 1.168 18 G CA 1.408 46.648 45.100 0.232 0.000 0.771 18 G HN 0.587 nan 8.290 nan 0.000 0.551 19 H N -0.412 118.792 119.070 0.224 0.000 2.290 19 H HA -0.024 4.533 4.556 0.000 0.000 0.298 19 H C 2.753 178.269 175.328 0.313 0.000 1.087 19 H CA 1.518 57.729 56.048 0.272 0.000 1.291 19 H CB -0.134 29.697 29.762 0.115 0.000 1.369 19 H HN 0.151 nan 8.280 nan 0.000 0.492 20 M N 0.317 120.100 119.600 0.305 0.000 2.117 20 M HA -0.105 4.376 4.480 0.000 0.000 0.262 20 M C 2.130 178.534 176.300 0.172 0.000 1.065 20 M CA 1.222 56.645 55.300 0.204 0.000 1.114 20 M CB -0.538 32.137 32.600 0.126 0.000 1.361 20 M HN 0.136 nan 8.290 nan 0.000 0.408 21 R N -0.119 120.471 120.500 0.151 0.000 2.115 21 R HA 0.034 4.374 4.340 0.000 0.000 0.230 21 R C 2.260 178.615 176.300 0.091 0.000 1.111 21 R CA 0.962 57.123 56.100 0.101 0.000 0.976 21 R CB -0.901 29.445 30.300 0.076 0.000 0.870 21 R HN 0.365 nan 8.270 nan 0.000 0.445 22 S N 0.534 116.310 115.700 0.125 0.000 2.406 22 S HA -0.036 4.434 4.470 0.000 0.000 0.228 22 S C 1.963 176.570 174.600 0.010 0.000 1.020 22 S CA 0.911 59.138 58.200 0.045 0.000 0.965 22 S CB -0.072 63.143 63.200 0.025 0.000 0.798 22 S HN 0.439 nan 8.310 nan 0.000 0.488 23 A N 1.624 124.531 122.820 0.145 0.000 1.851 23 A HA -0.090 4.230 4.320 0.000 0.000 0.216 23 A C 2.326 179.955 177.584 0.075 0.000 1.195 23 A CA 1.782 53.907 52.037 0.146 0.000 0.622 23 A CB -1.205 17.960 19.000 0.274 0.000 0.831 23 A HN 0.307 nan 8.150 nan 0.000 0.444 24 V N 0.040 120.002 119.914 0.081 0.000 2.220 24 V HA -0.380 3.740 4.120 0.000 0.000 0.250 24 V C 2.484 178.600 176.094 0.037 0.000 1.056 24 V CA 2.691 65.024 62.300 0.054 0.000 1.016 24 V CB -1.065 30.788 31.823 0.050 0.000 0.639 24 V HN 0.697 nan 8.190 nan 0.000 0.446 25 E N -0.625 119.591 120.200 0.028 0.000 2.070 25 E HA -0.316 4.034 4.350 0.000 0.000 0.197 25 E C 2.168 178.788 176.600 0.034 0.000 1.004 25 E CA 1.994 58.404 56.400 0.017 0.000 0.805 25 E CB -0.303 29.399 29.700 0.003 0.000 0.744 25 E HN 0.629 nan 8.360 nan 0.000 0.451 26 M N 0.637 120.257 119.600 0.034 0.000 2.082 26 M HA -0.248 4.232 4.480 0.000 0.000 0.258 26 M C 2.246 178.645 176.300 0.164 0.000 1.069 26 M CA 2.068 57.426 55.300 0.097 0.000 1.102 26 M CB -0.104 32.470 32.600 -0.043 0.000 1.336 26 M HN 0.160 nan 8.290 nan 0.000 0.404 27 A N 0.517 123.382 122.820 0.074 0.000 1.845 27 A HA -0.208 4.112 4.320 0.000 0.000 0.215 27 A C 1.842 179.454 177.584 0.047 0.000 1.195 27 A CA 2.042 54.115 52.037 0.060 0.000 0.616 27 A CB -1.016 18.010 19.000 0.043 0.000 0.832 27 A HN 0.725 nan 8.150 nan 0.000 0.443 28 E N -0.796 119.418 120.200 0.023 0.000 2.118 28 E HA -0.297 4.053 4.350 0.000 0.000 0.195 28 E C 2.235 178.801 176.600 -0.058 0.000 0.992 28 E CA 1.502 57.896 56.400 -0.010 0.000 0.804 28 E CB -0.192 29.501 29.700 -0.010 0.000 0.741 28 E HN 0.825 nan 8.360 nan 0.000 0.458 29 Q N 0.039 119.795 119.800 -0.073 0.000 2.079 29 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 29 Q C 1.265 176.994 176.000 -0.451 0.000 0.974 29 Q CA 1.346 56.984 55.803 -0.275 0.000 0.840 29 Q CB 0.029 28.555 28.738 -0.353 0.000 0.898 29 Q HN 0.218 nan 8.270 nan 0.000 0.430 30 F N -0.428 119.411 119.950 -0.184 0.000 2.693 30 F HA 0.417 4.944 4.527 0.000 0.000 0.303 30 F C 0.940 176.605 175.800 -0.225 0.000 1.097 30 F CA 0.258 58.082 58.000 -0.294 0.000 1.330 30 F CB 0.371 39.016 39.000 -0.591 0.000 1.067 30 F HN 0.156 nan 8.300 nan 0.000 0.565 31 A N 0.469 123.275 122.820 -0.023 0.000 2.832 31 A HA -0.257 4.063 4.320 0.000 0.000 0.280 31 A C 0.478 178.071 177.584 0.015 0.000 1.464 31 A CA 0.134 52.166 52.037 -0.007 0.000 0.804 31 A CB -2.588 16.406 19.000 -0.011 0.000 1.020 31 A HN 0.339 nan 8.150 nan 0.000 0.563 32 L N -0.480 120.749 121.223 0.010 0.000 2.559 32 L HA -0.015 4.325 4.340 0.000 0.000 0.282 32 L C 1.501 178.400 176.870 0.048 0.000 1.232 32 L CA 0.509 55.365 54.840 0.027 0.000 0.885 32 L CB 0.066 42.136 42.059 0.019 0.000 1.131 32 L HN 0.467 nan 8.230 nan 0.000 0.498 33 D N 0.915 121.357 120.400 0.069 0.000 2.144 33 D HA -0.114 4.526 4.640 0.000 0.000 0.199 33 D C 0.561 176.892 176.300 0.052 0.000 0.984 33 D CA 1.425 55.461 54.000 0.059 0.000 0.834 33 D CB 0.268 41.109 40.800 0.068 0.000 0.955 33 D HN 0.597 nan 8.370 nan 0.000 0.465 34 E N -0.239 119.999 120.200 0.064 0.000 2.321 34 E HA 0.246 4.596 4.350 0.000 0.000 0.281 34 E C -1.861 174.781 176.600 0.069 0.000 0.910 34 E CA -0.613 55.821 56.400 0.058 0.000 0.770 34 E CB 1.160 30.892 29.700 0.053 0.000 1.225 34 E HN -0.091 nan 8.360 nan 0.000 0.417 35 L N 4.857 126.118 121.223 0.063 0.000 2.305 35 L HA 0.565 4.905 4.340 0.000 0.000 0.284 35 L C -0.878 176.039 176.870 0.080 0.000 1.013 35 L CA -0.664 54.226 54.840 0.082 0.000 0.819 35 L CB 1.103 43.214 42.059 0.087 0.000 1.227 35 L HN 0.667 nan 8.230 nan 0.000 0.417 36 R N 4.641 125.198 120.500 0.094 0.000 2.215 36 R HA 0.404 4.744 4.340 0.000 0.000 0.336 36 R C -0.973 175.380 176.300 0.089 0.000 0.996 36 R CA -0.934 55.206 56.100 0.067 0.000 0.847 36 R CB 1.282 31.618 30.300 0.059 0.000 1.127 36 R HN 0.416 nan 8.270 nan 0.000 0.465 37 L N 4.099 125.327 121.223 0.008 0.000 2.367 37 L HA 0.198 4.538 4.340 0.000 0.000 0.275 37 L C -0.121 176.724 176.870 -0.042 0.000 1.129 37 L CA 0.209 55.005 54.840 -0.073 0.000 0.839 37 L CB 0.691 42.514 42.059 -0.394 0.000 1.133 37 L HN 0.480 nan 8.230 nan 0.000 0.453 38 L N 6.477 127.751 121.223 0.084 0.000 2.408 38 L HA 0.547 4.888 4.340 0.000 0.000 0.257 38 L C -2.400 174.551 176.870 0.136 0.000 1.053 38 L CA -1.395 53.487 54.840 0.070 0.000 0.922 38 L CB 1.117 43.210 42.059 0.056 0.000 1.261 38 L HN 0.362 nan 8.230 nan 0.000 0.458 39 P HA 0.114 nan 4.420 nan 0.000 0.267 39 P C -1.033 176.271 177.300 0.007 0.000 1.209 39 P CA 0.243 63.438 63.100 0.159 0.000 0.763 39 P CB 0.346 32.085 31.700 0.064 0.000 0.816 40 N N 1.020 119.684 118.700 -0.060 0.000 2.503 40 N HA 0.409 5.149 4.740 0.000 0.000 0.267 40 N C -0.042 175.413 175.510 -0.092 0.000 1.214 40 N CA -0.746 52.245 53.050 -0.098 0.000 0.959 40 N CB 0.564 38.962 38.487 -0.148 0.000 1.142 40 N HN 0.350 nan 8.380 nan 0.000 0.455 41 A N 1.398 124.158 122.820 -0.101 0.000 2.340 41 A HA 0.533 4.853 4.320 0.000 0.000 0.268 41 A C 0.094 177.604 177.584 -0.122 0.000 1.100 41 A CA -0.367 51.608 52.037 -0.103 0.000 0.803 41 A CB 0.283 19.221 19.000 -0.104 0.000 1.043 41 A HN 0.890 nan 8.150 nan 0.000 0.488 42 R N 0.931 121.357 120.500 -0.122 0.000 2.764 42 R HA 0.624 4.964 4.340 0.000 0.000 0.270 42 R C -3.295 172.904 176.300 -0.169 0.000 1.014 42 R CA -2.037 53.975 56.100 -0.146 0.000 0.904 42 R CB 0.354 30.569 30.300 -0.141 0.000 1.236 42 R HN 0.326 nan 8.270 nan 0.000 0.466 43 P HA 0.052 nan 4.420 nan 0.000 0.264 43 P C -2.057 175.061 177.300 -0.303 0.000 1.183 43 P CA -0.964 61.952 63.100 -0.307 0.000 0.763 43 P CB 0.253 31.602 31.700 -0.586 0.000 0.807 44 P HA -0.222 nan 4.420 nan 0.000 0.217 44 P C 0.953 178.215 177.300 -0.064 0.000 1.151 44 P CA 1.757 64.809 63.100 -0.080 0.000 0.849 44 P CB -0.488 31.207 31.700 -0.008 0.000 0.787 45 H N -3.070 115.988 119.070 -0.019 0.000 2.547 45 H HA 0.219 4.775 4.556 0.000 0.000 0.266 45 H C 1.358 176.680 175.328 -0.010 0.000 0.988 45 H CA 0.298 56.338 56.048 -0.013 0.000 1.147 45 H CB -0.376 29.379 29.762 -0.012 0.000 1.365 45 H HN -0.059 nan 8.280 nan 0.000 0.589 46 R N 0.901 121.249 120.500 -0.253 0.000 2.432 46 R HA 0.148 4.488 4.340 0.000 0.000 0.260 46 R C -0.286 175.972 176.300 -0.071 0.000 0.935 46 R CA -0.033 55.987 56.100 -0.132 0.000 1.080 46 R CB 0.492 30.672 30.300 -0.198 0.000 1.155 46 R HN 0.470 nan 8.270 nan 0.000 0.531 47 E N 1.246 121.409 120.200 -0.061 0.000 2.349 47 E HA 0.107 4.457 4.350 0.000 0.000 0.262 47 E C -0.150 176.452 176.600 0.004 0.000 1.088 47 E CA -0.025 56.358 56.400 -0.029 0.000 0.899 47 E CB 0.818 30.494 29.700 -0.039 0.000 1.044 47 E HN -0.166 nan 8.360 nan 0.000 0.420 48 T N 3.983 118.552 114.554 0.026 0.000 2.902 48 T HA 0.105 4.455 4.350 0.000 0.000 0.301 48 T C -2.228 172.465 174.700 -0.012 0.000 1.012 48 T CA -0.874 61.251 62.100 0.041 0.000 1.151 48 T CB 0.069 69.004 68.868 0.112 0.000 0.946 48 T HN 0.157 nan 8.240 nan 0.000 0.542 49 P HA -0.007 nan 4.420 nan 0.000 0.262 49 P C 0.325 177.596 177.300 -0.048 0.000 1.182 49 P CA 0.332 63.426 63.100 -0.010 0.000 0.761 49 P CB 0.233 31.938 31.700 0.010 0.000 0.795 50 Q N -1.454 118.314 119.800 -0.053 0.000 2.481 50 Q HA -0.142 4.198 4.340 0.000 0.000 0.258 50 Q C -0.778 175.133 176.000 -0.149 0.000 0.961 50 Q CA 0.726 56.484 55.803 -0.075 0.000 1.121 50 Q CB -2.385 26.320 28.738 -0.056 0.000 1.503 50 Q HN 0.332 nan 8.270 nan 0.000 0.544 51 V N 1.223 121.034 119.914 -0.172 0.000 2.445 51 V HA 0.299 4.420 4.120 0.000 0.000 0.283 51 V C 0.474 176.503 176.094 -0.109 0.000 1.014 51 V CA -0.052 62.114 62.300 -0.223 0.000 0.852 51 V CB 1.718 33.261 31.823 -0.467 0.000 1.021 51 V HN 0.349 nan 8.190 nan 0.000 0.435 52 S N 3.639 119.293 115.700 -0.077 0.000 2.645 52 S HA 0.668 5.138 4.470 0.000 0.000 0.266 52 S C 1.503 176.074 174.600 -0.049 0.000 1.258 52 S CA 0.126 58.295 58.200 -0.052 0.000 0.990 52 S CB 1.812 64.987 63.200 -0.041 0.000 0.967 52 S HN 1.068 nan 8.310 nan 0.000 0.556 53 A N 1.294 124.086 122.820 -0.047 0.000 1.883 53 A HA 0.101 4.422 4.320 0.000 0.000 0.217 53 A C 2.348 179.899 177.584 -0.056 0.000 1.186 53 A CA 1.885 53.892 52.037 -0.050 0.000 0.624 53 A CB -1.694 17.273 19.000 -0.054 0.000 0.822 53 A HN 1.378 nan 8.150 nan 0.000 0.444 54 A N -1.245 121.543 122.820 -0.053 0.000 2.067 54 A HA -0.106 4.214 4.320 0.000 0.000 0.219 54 A C 2.052 179.592 177.584 -0.074 0.000 1.158 54 A CA 1.492 53.494 52.037 -0.059 0.000 0.661 54 A CB -0.371 18.604 19.000 -0.042 0.000 0.801 54 A HN 0.671 nan 8.150 nan 0.000 0.452 55 Q N -0.831 118.933 119.800 -0.061 0.000 2.163 55 Q HA -0.014 4.326 4.340 0.000 0.000 0.198 55 Q C 2.256 178.172 176.000 -0.140 0.000 0.954 55 Q CA 0.734 56.496 55.803 -0.069 0.000 0.851 55 Q CB -0.056 28.685 28.738 0.005 0.000 0.928 55 Q HN 0.601 nan 8.270 nan 0.000 0.459 56 R N 0.466 120.920 120.500 -0.077 0.000 2.103 56 R HA -0.190 4.150 4.340 0.000 0.000 0.242 56 R C 2.409 178.626 176.300 -0.140 0.000 1.142 56 R CA 1.480 57.544 56.100 -0.061 0.000 0.960 56 R CB -0.548 29.750 30.300 -0.005 0.000 0.858 56 R HN 0.237 nan 8.270 nan 0.000 0.439 57 L N 0.294 121.434 121.223 -0.138 0.000 2.056 57 L HA -0.022 4.318 4.340 0.000 0.000 0.207 57 L C 2.298 179.031 176.870 -0.229 0.000 1.078 57 L CA 1.977 56.719 54.840 -0.163 0.000 0.749 57 L CB -0.501 41.487 42.059 -0.118 0.000 0.901 57 L HN 0.063 nan 8.230 nan 0.000 0.433 58 A N 0.111 122.758 122.820 -0.288 0.000 1.883 58 A HA -0.222 4.099 4.320 0.000 0.000 0.217 58 A C 2.299 179.546 177.584 -0.561 0.000 1.186 58 A CA 2.338 54.126 52.037 -0.416 0.000 0.624 58 A CB -0.689 17.981 19.000 -0.549 0.000 0.822 58 A HN 0.599 nan 8.150 nan 0.000 0.444 59 M N -0.701 118.516 119.600 -0.637 0.000 2.159 59 M HA -0.129 4.351 4.480 0.000 0.000 0.263 59 M C 2.055 178.169 176.300 -0.309 0.000 1.063 59 M CA 1.282 56.299 55.300 -0.472 0.000 1.110 59 M CB -0.491 31.934 32.600 -0.292 0.000 1.374 59 M HN 0.254 nan 8.290 nan 0.000 0.411 60 V N 0.476 120.198 119.914 -0.320 0.000 2.515 60 V HA -0.218 3.902 4.120 0.000 0.000 0.250 60 V C 2.012 177.942 176.094 -0.272 0.000 1.058 60 V CA 1.734 63.815 62.300 -0.365 0.000 1.064 60 V CB -0.688 30.839 31.823 -0.494 0.000 0.675 60 V HN 0.485 nan 8.190 nan 0.000 0.461 61 E N -0.413 119.646 120.200 -0.235 0.000 2.072 61 E HA -0.176 4.174 4.350 0.000 0.000 0.191 61 E C 2.500 179.021 176.600 -0.132 0.000 0.985 61 E CA 0.692 56.992 56.400 -0.166 0.000 0.801 61 E CB -0.132 29.480 29.700 -0.147 0.000 0.750 61 E HN 0.313 nan 8.360 nan 0.000 0.452 62 R N 0.528 120.937 120.500 -0.152 0.000 2.096 62 R HA -0.049 4.291 4.340 0.000 0.000 0.235 62 R C 2.098 178.357 176.300 -0.068 0.000 1.127 62 R CA 1.258 57.305 56.100 -0.089 0.000 0.968 62 R CB -0.875 29.374 30.300 -0.085 0.000 0.861 62 R HN 0.181 nan 8.270 nan 0.000 0.440 63 A N 0.344 123.103 122.820 -0.101 0.000 1.969 63 A HA -0.085 4.235 4.320 0.000 0.000 0.218 63 A C 2.031 179.577 177.584 -0.063 0.000 1.169 63 A CA 1.621 53.612 52.037 -0.076 0.000 0.635 63 A CB -0.234 18.698 19.000 -0.113 0.000 0.810 63 A HN 0.210 nan 8.150 nan 0.000 0.445 64 V N -3.977 115.887 119.914 -0.082 0.000 3.621 64 V HA 0.620 4.740 4.120 0.000 0.000 0.285 64 V C 0.966 177.038 176.094 -0.037 0.000 1.346 64 V CA -0.002 62.264 62.300 -0.056 0.000 1.104 64 V CB -0.968 30.811 31.823 -0.073 0.000 0.913 64 V HN 0.544 nan 8.190 nan 0.000 0.432 65 A N 1.098 123.895 122.820 -0.038 0.000 2.491 65 A HA 0.525 4.845 4.320 0.000 0.000 0.261 65 A C 1.610 179.189 177.584 -0.009 0.000 1.101 65 A CA 0.783 52.806 52.037 -0.022 0.000 0.772 65 A CB -0.764 18.224 19.000 -0.019 0.000 1.043 65 A HN 1.975 nan 8.150 nan 0.000 0.501 66 G N 1.228 110.026 108.800 -0.004 0.000 2.176 66 G HA2 -0.167 3.793 3.960 0.000 0.000 0.253 66 G HA3 -0.167 3.793 3.960 0.000 0.000 0.253 66 G C 0.108 175.012 174.900 0.005 0.000 0.979 66 G CA 0.130 45.232 45.100 0.003 0.000 0.641 66 G HN 1.501 nan 8.290 nan 0.000 0.530 67 V N 3.227 123.142 119.914 0.002 0.000 2.333 67 V HA 0.429 4.550 4.120 0.000 0.000 0.274 67 V C 0.670 176.768 176.094 0.008 0.000 1.028 67 V CA -0.899 61.405 62.300 0.007 0.000 0.851 67 V CB 1.441 33.268 31.823 0.007 0.000 1.000 67 V HN 0.495 nan 8.190 nan 0.000 0.456 68 E N 6.512 126.719 120.200 0.012 0.000 2.585 68 E HA -0.044 4.307 4.350 0.000 0.000 0.252 68 E C 0.462 177.072 176.600 0.018 0.000 0.981 68 E CA 0.021 56.429 56.400 0.014 0.000 0.943 68 E CB 0.070 29.779 29.700 0.015 0.000 0.923 68 E HN 0.679 nan 8.360 nan 0.000 0.486 69 R N -0.171 120.340 120.500 0.018 0.000 3.954 69 R HA -0.202 4.138 4.340 0.000 0.000 0.422 69 R C -0.595 175.721 176.300 0.027 0.000 1.091 69 R CA 0.813 56.928 56.100 0.025 0.000 1.168 69 R CB -1.542 28.775 30.300 0.028 0.000 1.752 69 R HN 0.378 nan 8.270 nan 0.000 0.547 70 L N 0.967 122.201 121.223 0.019 0.000 2.325 70 L HA 0.454 4.794 4.340 0.000 0.000 0.281 70 L C 0.674 177.541 176.870 -0.006 0.000 1.004 70 L CA 0.088 54.938 54.840 0.016 0.000 0.823 70 L CB 1.860 43.930 42.059 0.019 0.000 1.236 70 L HN 0.196 nan 8.230 nan 0.000 0.415 71 T N 0.522 115.070 114.554 -0.008 0.000 2.773 71 T HA 0.827 5.177 4.350 0.000 0.000 0.278 71 T C -0.930 173.739 174.700 -0.052 0.000 1.011 71 T CA -0.784 61.300 62.100 -0.027 0.000 1.014 71 T CB 1.778 70.640 68.868 -0.011 0.000 1.293 71 T HN 0.324 nan 8.240 nan 0.000 0.554 72 V N 0.633 120.509 119.914 -0.063 0.000 2.735 72 V HA 0.613 4.734 4.120 0.000 0.000 0.310 72 V C -1.596 174.463 176.094 -0.059 0.000 1.061 72 V CA -0.731 61.514 62.300 -0.090 0.000 0.913 72 V CB 1.801 33.541 31.823 -0.139 0.000 1.005 72 V HN 1.074 nan 8.190 nan 0.000 0.428 73 D N 7.451 127.823 120.400 -0.047 0.000 2.427 73 D HA 0.506 5.146 4.640 0.000 0.000 0.226 73 D C -2.075 174.201 176.300 -0.040 0.000 1.076 73 D CA -1.999 51.983 54.000 -0.030 0.000 0.849 73 D CB 2.243 43.038 40.800 -0.009 0.000 1.052 73 D HN 0.482 nan 8.370 nan 0.000 0.515 74 P HA 0.078 nan 4.420 nan 0.000 0.256 74 P C 1.008 178.282 177.300 -0.043 0.000 1.384 74 P CA -0.048 63.022 63.100 -0.049 0.000 0.879 74 P CB 0.019 31.687 31.700 -0.053 0.000 1.403 75 R N 0.990 121.468 120.500 -0.037 0.000 2.115 75 R HA -0.073 4.268 4.340 0.000 0.000 0.230 75 R C 1.441 177.713 176.300 -0.046 0.000 1.111 75 R CA 1.229 57.306 56.100 -0.038 0.000 0.976 75 R CB -0.800 29.481 30.300 -0.031 0.000 0.870 75 R HN 0.127 nan 8.270 nan 0.000 0.445 76 E N 1.140 121.310 120.200 -0.050 0.000 2.106 76 E HA -0.090 4.260 4.350 0.000 0.000 0.192 76 E C 1.924 178.484 176.600 -0.067 0.000 0.984 76 E CA 0.941 57.302 56.400 -0.066 0.000 0.806 76 E CB -0.066 29.589 29.700 -0.075 0.000 0.750 76 E HN 0.378 nan 8.360 nan 0.000 0.458 77 L N 1.290 122.478 121.223 -0.059 0.000 2.622 77 L HA -0.106 4.235 4.340 0.000 0.000 0.233 77 L C 1.681 178.518 176.870 -0.054 0.000 1.156 77 L CA 0.609 55.414 54.840 -0.059 0.000 0.866 77 L CB -0.127 41.898 42.059 -0.056 0.000 0.980 77 L HN 0.219 nan 8.230 nan 0.000 0.448 78 Q N -1.145 118.624 119.800 -0.052 0.000 2.129 78 Q HA 0.245 4.585 4.340 0.000 0.000 0.274 78 Q C 0.233 176.204 176.000 -0.048 0.000 0.854 78 Q CA -0.319 55.456 55.803 -0.046 0.000 1.123 78 Q CB 0.765 29.479 28.738 -0.040 0.000 1.226 78 Q HN 0.300 nan 8.270 nan 0.000 0.454 79 R N 0.692 121.158 120.500 -0.057 0.000 2.719 79 R HA 0.197 4.538 4.340 0.000 0.000 0.233 79 R C 0.184 176.448 176.300 -0.059 0.000 1.257 79 R CA -0.335 55.729 56.100 -0.060 0.000 1.109 79 R CB 0.679 30.934 30.300 -0.075 0.000 1.447 79 R HN 0.176 nan 8.270 nan 0.000 0.537 80 D N 0.307 120.671 120.400 -0.060 0.000 2.277 80 D HA 0.016 4.656 4.640 0.000 0.000 0.208 80 D C 0.336 176.597 176.300 -0.064 0.000 0.962 80 D CA 1.269 55.236 54.000 -0.054 0.000 0.865 80 D CB 0.467 41.238 40.800 -0.048 0.000 0.939 80 D HN 0.076 nan 8.370 nan 0.000 0.510 81 K N -0.744 119.605 120.400 -0.084 0.000 2.735 81 K HA 0.308 4.628 4.320 0.000 0.000 0.295 81 K C -2.825 173.695 176.600 -0.134 0.000 1.052 81 K CA -1.403 54.823 56.287 -0.101 0.000 0.853 81 K CB 1.179 33.619 32.500 -0.099 0.000 1.535 81 K HN -0.246 nan 8.250 nan 0.000 0.383 82 P HA 0.041 nan 4.420 nan 0.000 0.271 82 P C -0.673 176.467 177.300 -0.267 0.000 1.233 82 P CA 0.126 63.112 63.100 -0.191 0.000 0.795 82 P CB 0.422 32.005 31.700 -0.196 0.000 0.936 83 S N -1.322 114.206 115.700 -0.286 0.000 2.667 83 S HA 0.573 5.043 4.470 0.000 0.000 0.292 83 S C -0.961 173.402 174.600 -0.396 0.000 1.126 83 S CA -0.834 57.135 58.200 -0.385 0.000 0.881 83 S CB 0.535 63.609 63.200 -0.210 0.000 1.132 83 S HN 0.271 nan 8.310 nan 0.000 0.492 84 Y N 0.374 120.606 120.300 -0.114 0.000 2.299 84 Y HA 0.276 4.827 4.550 0.000 0.000 0.335 84 Y C 2.225 178.097 175.900 -0.047 0.000 1.287 84 Y CA -0.487 57.563 58.100 -0.082 0.000 1.424 84 Y CB 0.278 38.718 38.460 -0.032 0.000 1.326 84 Y HN 0.687 nan 8.280 nan 0.000 0.567 85 T N 1.334 115.955 114.554 0.111 0.000 2.821 85 T HA -0.176 4.174 4.350 0.000 0.000 0.267 85 T C 1.898 176.693 174.700 0.158 0.000 1.046 85 T CA 1.272 63.404 62.100 0.055 0.000 1.139 85 T CB -0.242 68.608 68.868 -0.031 0.000 0.871 85 T HN 0.627 nan 8.240 nan 0.000 0.454 86 I N 2.032 122.757 120.570 0.259 0.000 2.315 86 I HA -0.214 3.956 4.170 0.000 0.000 0.251 86 I C 1.694 177.905 176.117 0.156 0.000 1.125 86 I CA 1.548 62.997 61.300 0.247 0.000 1.392 86 I CB -0.285 37.885 38.000 0.283 0.000 1.065 86 I HN 0.189 nan 8.210 nan 0.000 0.424 87 D N -0.711 119.786 120.400 0.162 0.000 2.149 87 D HA -0.134 4.506 4.640 0.000 0.000 0.201 87 D C 2.096 178.405 176.300 0.016 0.000 0.972 87 D CA 1.785 55.836 54.000 0.085 0.000 0.835 87 D CB -0.427 40.428 40.800 0.092 0.000 0.966 87 D HN 0.348 nan 8.370 nan 0.000 0.476 88 T N 1.729 116.293 114.554 0.017 0.000 2.746 88 T HA -0.125 4.225 4.350 0.000 0.000 0.267 88 T C 1.921 176.614 174.700 -0.012 0.000 1.039 88 T CA 0.416 62.512 62.100 -0.006 0.000 1.142 88 T CB -0.181 68.684 68.868 -0.005 0.000 0.866 88 T HN -0.014 nan 8.240 nan 0.000 0.444 89 L N 1.559 122.787 121.223 0.009 0.000 1.994 89 L HA -0.036 4.304 4.340 0.000 0.000 0.208 89 L C 2.418 179.193 176.870 -0.158 0.000 1.071 89 L CA 1.729 56.562 54.840 -0.011 0.000 0.745 89 L CB -1.014 41.098 42.059 0.089 0.000 0.892 89 L HN 0.356 nan 8.230 nan 0.000 0.431 90 E N -1.488 118.550 120.200 -0.271 0.000 2.118 90 E HA -0.236 4.114 4.350 0.000 0.000 0.195 90 E C 2.251 178.745 176.600 -0.177 0.000 0.992 90 E CA 1.397 57.570 56.400 -0.378 0.000 0.804 90 E CB -0.271 29.249 29.700 -0.300 0.000 0.741 90 E HN 0.481 nan 8.360 nan 0.000 0.458 91 S N 0.732 116.371 115.700 -0.102 0.000 2.355 91 S HA -0.132 4.339 4.470 0.000 0.000 0.222 91 S C 2.247 176.816 174.600 -0.051 0.000 1.031 91 S CA 1.077 59.240 58.200 -0.062 0.000 0.993 91 S CB -0.251 62.923 63.200 -0.043 0.000 0.859 91 S HN 0.107 nan 8.310 nan 0.000 0.453 92 V N 2.344 122.232 119.914 -0.044 0.000 2.250 92 V HA -0.185 3.935 4.120 0.000 0.000 0.250 92 V C 2.922 178.996 176.094 -0.032 0.000 1.060 92 V CA 2.370 64.655 62.300 -0.026 0.000 1.030 92 V CB -0.889 30.929 31.823 -0.008 0.000 0.643 92 V HN 0.414 nan 8.190 nan 0.000 0.445 93 R N 0.608 121.074 120.500 -0.057 0.000 2.115 93 R HA -0.012 4.328 4.340 0.000 0.000 0.230 93 R C 2.150 178.426 176.300 -0.040 0.000 1.111 93 R CA 1.593 57.665 56.100 -0.048 0.000 0.976 93 R CB -1.179 29.076 30.300 -0.075 0.000 0.870 93 R HN 0.493 nan 8.270 nan 0.000 0.445 94 A N 0.558 123.345 122.820 -0.055 0.000 2.024 94 A HA -0.164 4.156 4.320 0.000 0.000 0.220 94 A C 1.374 178.945 177.584 -0.021 0.000 1.164 94 A CA 1.774 53.788 52.037 -0.038 0.000 0.643 94 A CB -0.332 18.643 19.000 -0.042 0.000 0.806 94 A HN 0.542 nan 8.150 nan 0.000 0.451 95 E N -0.660 119.529 120.200 -0.019 0.000 2.465 95 E HA 0.297 4.647 4.350 0.000 0.000 0.195 95 E C -0.249 176.349 176.600 -0.004 0.000 1.028 95 E CA -0.357 56.037 56.400 -0.010 0.000 0.899 95 E CB 0.182 29.877 29.700 -0.009 0.000 1.032 95 E HN 0.526 nan 8.360 nan 0.000 0.468 96 L N 0.553 121.774 121.223 -0.004 0.000 2.365 96 L HA 0.623 4.963 4.340 0.000 0.000 0.267 96 L C 0.395 177.267 176.870 0.003 0.000 1.033 96 L CA -1.212 53.629 54.840 0.002 0.000 0.802 96 L CB 0.844 42.903 42.059 0.000 0.000 1.267 96 L HN -0.022 nan 8.230 nan 0.000 0.457 97 A N 0.181 123.006 122.820 0.008 0.000 2.322 97 A HA 0.556 4.876 4.320 0.000 0.000 0.269 97 A C 0.854 178.440 177.584 0.004 0.000 1.094 97 A CA 0.269 52.311 52.037 0.008 0.000 0.807 97 A CB 0.972 19.980 19.000 0.013 0.000 1.047 97 A HN 0.901 nan 8.150 nan 0.000 0.487 98 A N 0.661 123.482 122.820 0.003 0.000 2.066 98 A HA -0.043 4.277 4.320 0.000 0.000 0.218 98 A C 1.327 178.908 177.584 -0.005 0.000 1.157 98 A CA 1.656 53.692 52.037 -0.002 0.000 0.670 98 A CB -0.378 18.622 19.000 0.000 0.000 0.804 98 A HN 0.848 nan 8.150 nan 0.000 0.453 99 D N -0.207 120.195 120.400 0.004 0.000 2.340 99 D HA -0.010 4.631 4.640 0.000 0.000 0.220 99 D C -0.660 175.647 176.300 0.012 0.000 1.039 99 D CA -0.157 53.848 54.000 0.008 0.000 0.866 99 D CB -0.429 40.382 40.800 0.019 0.000 0.913 99 D HN 0.184 nan 8.370 nan 0.000 0.523 100 D N 1.463 121.868 120.400 0.008 0.000 2.414 100 D HA 0.085 4.725 4.640 0.000 0.000 0.242 100 D C 0.284 176.575 176.300 -0.015 0.000 1.129 100 D CA 0.247 54.259 54.000 0.020 0.000 0.885 100 D CB 0.891 41.705 40.800 0.023 0.000 1.198 100 D HN 0.193 nan 8.370 nan 0.000 0.437 101 Q N 1.013 120.818 119.800 0.007 0.000 2.278 101 Q HA 0.437 4.778 4.340 0.000 0.000 0.257 101 Q C -0.617 175.224 176.000 -0.265 0.000 0.928 101 Q CA -0.801 54.913 55.803 -0.148 0.000 0.932 101 Q CB 1.985 30.694 28.738 -0.049 0.000 1.221 101 Q HN 0.249 nan 8.270 nan 0.000 0.434 102 L N 3.003 123.978 121.223 -0.414 0.000 2.329 102 L HA 0.565 4.905 4.340 0.000 0.000 0.279 102 L C -1.724 174.880 176.870 -0.445 0.000 1.014 102 L CA -0.268 54.422 54.840 -0.251 0.000 0.814 102 L CB 0.853 42.850 42.059 -0.105 0.000 1.257 102 L HN 0.427 nan 8.230 nan 0.000 0.424 103 F N 5.560 125.511 119.950 0.002 0.000 2.445 103 F HA 0.508 5.035 4.527 0.000 0.000 0.348 103 F C 0.046 175.818 175.800 -0.047 0.000 1.125 103 F CA -0.515 57.454 58.000 -0.052 0.000 0.983 103 F CB 1.549 40.428 39.000 -0.203 0.000 1.198 103 F HN 0.385 nan 8.300 nan 0.000 0.436 104 M N 5.354 125.025 119.600 0.119 0.000 2.113 104 M HA 0.484 4.964 4.480 0.000 0.000 0.352 104 M C -1.393 174.960 176.300 0.089 0.000 1.170 104 M CA -1.121 54.253 55.300 0.123 0.000 1.053 104 M CB 0.992 33.682 32.600 0.149 0.000 1.601 104 M HN 0.626 nan 8.290 nan 0.000 0.459 105 L N 8.710 129.985 121.223 0.087 0.000 2.264 105 L HA 0.702 5.042 4.340 0.000 0.000 0.289 105 L C -1.074 175.867 176.870 0.118 0.000 1.044 105 L CA -0.251 54.598 54.840 0.015 0.000 0.807 105 L CB 0.790 42.768 42.059 -0.135 0.000 1.192 105 L HN 0.728 nan 8.230 nan 0.000 0.425 106 I N 1.297 121.938 120.570 0.119 0.000 2.934 106 I HA 0.904 5.074 4.170 0.000 0.000 0.306 106 I C 0.196 176.430 176.117 0.196 0.000 1.110 106 I CA -0.958 60.470 61.300 0.214 0.000 1.019 106 I CB 2.067 40.247 38.000 0.300 0.000 1.227 106 I HN 0.694 nan 8.210 nan 0.000 0.434 107 G N 2.042 110.989 108.800 0.246 0.000 2.448 107 G HA2 0.117 4.077 3.960 0.000 0.000 0.285 107 G HA3 0.117 4.077 3.960 0.000 0.000 0.285 107 G C 0.146 175.252 174.900 0.343 0.000 1.176 107 G CA -0.582 44.677 45.100 0.265 0.000 0.852 107 G HN 1.026 nan 8.290 nan 0.000 0.530 108 W N 1.597 123.020 121.300 0.205 0.000 2.301 108 W HA -0.182 4.478 4.660 0.000 0.000 0.325 108 W C 1.315 177.981 176.519 0.244 0.000 1.250 108 W CA 1.969 59.474 57.345 0.267 0.000 1.261 108 W CB 0.012 29.599 29.460 0.211 0.000 1.157 108 W HN 0.604 nan 8.180 nan 0.000 0.473 109 D N 0.334 120.835 120.400 0.167 0.000 2.182 109 D HA -0.157 4.483 4.640 0.000 0.000 0.201 109 D C 2.198 178.495 176.300 -0.006 0.000 0.986 109 D CA 1.716 55.723 54.000 0.011 0.000 0.847 109 D CB -0.464 40.408 40.800 0.120 0.000 0.942 109 D HN 0.244 nan 8.370 nan 0.000 0.467 110 A N 0.737 123.625 122.820 0.113 0.000 1.898 110 A HA -0.093 4.227 4.320 0.000 0.000 0.214 110 A C 1.950 179.593 177.584 0.098 0.000 1.183 110 A CA 0.394 52.547 52.037 0.193 0.000 0.622 110 A CB -0.797 18.394 19.000 0.319 0.000 0.824 110 A HN 0.193 nan 8.150 nan 0.000 0.444 111 F N 0.733 120.612 119.950 -0.118 0.000 2.202 111 F HA -0.218 4.310 4.527 0.000 0.000 0.301 111 F C 2.168 177.702 175.800 -0.444 0.000 1.082 111 F CA 1.255 59.077 58.000 -0.297 0.000 1.313 111 F CB -0.704 38.184 39.000 -0.186 0.000 1.024 111 F HN 0.284 nan 8.300 nan 0.000 0.495 112 C N 0.381 119.314 119.300 -0.612 0.000 2.432 112 C HA 0.037 4.497 4.460 0.000 0.000 0.282 112 C C 2.703 177.355 174.990 -0.562 0.000 1.388 112 C CA 1.243 59.823 59.018 -0.731 0.000 1.777 112 C CB -1.903 25.463 27.740 -0.624 0.000 1.882 112 C HN 0.679 nan 8.230 nan 0.000 0.520 113 G N -0.772 107.784 108.800 -0.407 0.000 3.337 113 G HA2 0.189 4.149 3.960 0.000 0.000 0.246 113 G HA3 0.189 4.149 3.960 0.000 0.000 0.246 113 G C 1.217 175.814 174.900 -0.506 0.000 1.131 113 G CA -0.090 44.818 45.100 -0.320 0.000 0.773 113 G HN 0.405 nan 8.290 nan 0.000 0.544 114 L N 1.089 121.773 121.223 -0.897 0.000 2.043 114 L HA -0.002 4.338 4.340 0.000 0.000 0.212 114 L C -0.114 176.083 176.870 -1.122 0.000 1.075 114 L CA 1.867 55.877 54.840 -1.383 0.000 0.752 114 L CB -0.368 40.994 42.059 -1.161 0.000 0.891 114 L HN 0.073 nan 8.230 nan 0.000 0.432 115 P HA -0.131 nan 4.420 nan 0.000 0.226 115 P C 1.253 177.895 177.300 -1.097 0.000 1.146 115 P CA 1.642 63.534 63.100 -2.013 0.000 0.773 115 P CB -0.314 30.493 31.700 -1.489 0.000 0.772 116 T N -6.852 107.402 114.554 -0.499 0.000 3.081 116 T HA -0.019 4.331 4.350 0.000 0.000 0.255 116 T C 0.361 175.173 174.700 0.186 0.000 1.113 116 T CA -0.255 61.785 62.100 -0.099 0.000 1.082 116 T CB -0.484 68.380 68.868 -0.006 0.000 0.939 116 T HN -0.122 nan 8.240 nan 0.000 0.506 117 W N 3.131 124.379 121.300 -0.087 0.000 2.216 117 W HA 0.370 5.030 4.660 0.000 0.000 0.326 117 W C 0.731 177.362 176.519 0.186 0.000 1.319 117 W CA -1.953 55.443 57.345 0.085 0.000 1.213 117 W CB -0.674 28.859 29.460 0.123 0.000 1.171 117 W HN 0.305 nan 8.180 nan 0.000 0.557 118 H N 3.784 122.986 119.070 0.220 0.000 3.216 118 H HA -0.050 4.506 4.556 0.000 0.000 0.283 118 H C 0.944 176.333 175.328 0.101 0.000 0.921 118 H CA 1.231 57.258 56.048 -0.036 0.000 1.419 118 H CB 0.177 29.551 29.762 -0.646 0.000 1.460 118 H HN 0.544 nan 8.280 nan 0.000 0.553 119 R N 3.194 123.584 120.500 -0.183 0.000 3.531 119 R HA -0.196 4.144 4.340 0.000 0.000 0.280 119 R C 0.949 177.214 176.300 -0.058 0.000 1.130 119 R CA 0.681 56.646 56.100 -0.226 0.000 0.757 119 R CB -1.860 28.243 30.300 -0.330 0.000 1.218 119 R HN 0.847 nan 8.270 nan 0.000 0.454 120 W N -0.041 121.244 121.300 -0.024 0.000 2.387 120 W HA -0.147 4.513 4.660 0.000 0.000 0.272 120 W C 0.795 177.302 176.519 -0.020 0.000 1.224 120 W CA 1.276 58.630 57.345 0.014 0.000 1.210 120 W CB -0.570 28.857 29.460 -0.055 0.000 1.125 120 W HN 0.143 nan 8.180 nan 0.000 0.572 121 E N 1.324 121.170 120.200 -0.589 0.000 2.333 121 E HA -0.051 4.299 4.350 0.000 0.000 0.198 121 E C 2.349 178.793 176.600 -0.260 0.000 1.007 121 E CA 1.850 57.905 56.400 -0.576 0.000 0.845 121 E CB -0.507 28.750 29.700 -0.738 0.000 0.766 121 E HN 0.340 nan 8.360 nan 0.000 0.507 122 A N -0.038 122.689 122.820 -0.155 0.000 2.197 122 A HA 0.169 4.489 4.320 0.000 0.000 0.210 122 A C 1.821 179.366 177.584 -0.065 0.000 1.180 122 A CA -0.134 51.838 52.037 -0.108 0.000 0.846 122 A CB -0.178 18.796 19.000 -0.044 0.000 0.884 122 A HN 0.148 nan 8.150 nan 0.000 0.487 123 L N -0.268 120.989 121.223 0.058 0.000 1.997 123 L HA -0.238 4.102 4.340 0.000 0.000 0.216 123 L C 2.154 179.036 176.870 0.019 0.000 1.074 123 L CA 1.500 56.424 54.840 0.139 0.000 0.763 123 L CB -0.791 41.400 42.059 0.220 0.000 0.890 123 L HN 0.330 nan 8.230 nan 0.000 0.434 124 L N -0.447 120.756 121.223 -0.034 0.000 2.549 124 L HA -0.153 4.187 4.340 0.000 0.000 0.229 124 L C 1.908 178.658 176.870 -0.200 0.000 1.158 124 L CA 0.252 55.040 54.840 -0.086 0.000 0.842 124 L CB -0.660 41.375 42.059 -0.040 0.000 0.952 124 L HN 0.272 nan 8.230 nan 0.000 0.452 125 D N -0.344 119.856 120.400 -0.334 0.000 2.149 125 D HA -0.180 4.460 4.640 0.000 0.000 0.198 125 D C 1.960 177.920 176.300 -0.565 0.000 0.990 125 D CA 1.353 55.035 54.000 -0.530 0.000 0.839 125 D CB 0.032 40.327 40.800 -0.841 0.000 0.948 125 D HN 0.433 nan 8.370 nan 0.000 0.460 126 H N -1.734 117.291 119.070 -0.075 0.000 2.654 126 H HA 0.251 4.807 4.556 0.000 0.000 0.264 126 H C 1.061 176.299 175.328 -0.150 0.000 0.954 126 H CA 0.272 56.268 56.048 -0.088 0.000 1.199 126 H CB 0.259 29.999 29.762 -0.037 0.000 1.446 126 H HN 0.247 nan 8.280 nan 0.000 0.516 127 C N -0.853 118.375 119.300 -0.120 0.000 3.336 127 C HA 0.561 5.021 4.460 0.000 0.000 0.339 127 C C -0.379 174.399 174.990 -0.354 0.000 1.468 127 C CA -1.059 57.826 59.018 -0.221 0.000 1.287 127 C CB 1.581 29.289 27.740 -0.054 0.000 1.682 127 C HN 0.308 nan 8.230 nan 0.000 0.451 128 H N -0.133 118.810 119.070 -0.210 0.000 2.487 128 H HA 0.667 5.223 4.556 0.000 0.000 0.333 128 H C -0.333 174.949 175.328 -0.076 0.000 1.114 128 H CA -0.192 55.760 56.048 -0.160 0.000 1.310 128 H CB 0.992 30.619 29.762 -0.225 0.000 1.462 128 H HN 0.544 nan 8.280 nan 0.000 0.516 129 I N 3.538 124.146 120.570 0.062 0.000 2.339 129 I HA 0.173 4.343 4.170 0.000 0.000 0.290 129 I C -0.628 175.434 176.117 -0.091 0.000 0.994 129 I CA -0.709 60.588 61.300 -0.004 0.000 1.191 129 I CB 1.296 39.275 38.000 -0.034 0.000 1.343 129 I HN 0.241 nan 8.210 nan 0.000 0.458 130 V N 7.438 127.300 119.914 -0.086 0.000 2.398 130 V HA 0.329 4.449 4.120 0.000 0.000 0.286 130 V C 0.042 176.068 176.094 -0.113 0.000 1.026 130 V CA -0.681 61.543 62.300 -0.128 0.000 0.868 130 V CB 1.826 33.534 31.823 -0.193 0.000 0.982 130 V HN 0.385 nan 8.190 nan 0.000 0.443 131 V N 5.930 125.756 119.914 -0.146 0.000 2.370 131 V HA 0.340 4.460 4.120 0.000 0.000 0.283 131 V C -0.099 176.105 176.094 0.184 0.000 1.023 131 V CA -0.690 61.601 62.300 -0.015 0.000 0.857 131 V CB 1.511 33.267 31.823 -0.111 0.000 0.985 131 V HN 0.629 nan 8.190 nan 0.000 0.443 132 L N 5.720 127.049 121.223 0.178 0.000 2.433 132 L HA 0.308 4.648 4.340 0.000 0.000 0.275 132 L C 0.274 177.284 176.870 0.234 0.000 1.128 132 L CA 0.646 55.579 54.840 0.155 0.000 0.875 132 L CB 0.437 42.542 42.059 0.077 0.000 1.171 132 L HN 0.643 nan 8.230 nan 0.000 0.463 133 Q N 5.193 125.111 119.800 0.196 0.000 2.222 133 Q HA 0.589 4.929 4.340 0.000 0.000 0.252 133 Q C -0.516 175.459 176.000 -0.041 0.000 0.926 133 Q CA -0.399 55.494 55.803 0.149 0.000 0.899 133 Q CB 2.330 31.198 28.738 0.216 0.000 1.250 133 Q HN 0.769 nan 8.270 nan 0.000 0.441 134 R N 0.614 121.064 120.500 -0.082 0.000 2.690 134 R HA 0.366 4.706 4.340 0.000 0.000 0.269 134 R C -2.390 173.856 176.300 -0.090 0.000 1.037 134 R CA -1.072 54.786 56.100 -0.403 0.000 0.877 134 R CB 0.345 30.467 30.300 -0.297 0.000 1.255 134 R HN 0.165 nan 8.270 nan 0.000 0.467 135 P HA -0.152 nan 4.420 nan 0.000 0.223 135 P C -0.437 176.908 177.300 0.075 0.000 1.140 135 P CA 1.278 64.456 63.100 0.129 0.000 0.783 135 P CB 0.110 31.858 31.700 0.080 0.000 0.759 136 D N -2.202 118.226 120.400 0.047 0.000 2.449 136 D HA 0.159 4.800 4.640 0.000 0.000 0.210 136 D C 0.566 176.926 176.300 0.100 0.000 1.094 136 D CA 0.102 54.141 54.000 0.064 0.000 0.846 136 D CB 0.615 41.446 40.800 0.052 0.000 1.003 136 D HN 0.068 nan 8.370 nan 0.000 0.504 137 A N 2.806 125.698 122.820 0.120 0.000 2.394 137 A HA 0.196 4.516 4.320 0.000 0.000 0.333 137 A C -0.152 177.506 177.584 0.123 0.000 1.397 137 A CA -0.762 51.415 52.037 0.233 0.000 0.884 137 A CB 0.222 19.489 19.000 0.446 0.000 1.147 137 A HN -0.018 nan 8.150 nan 0.000 0.505 138 D N 2.583 123.070 120.400 0.145 0.000 2.554 138 D HA -0.099 4.542 4.640 0.000 0.000 0.251 138 D C 0.240 176.603 176.300 0.105 0.000 1.213 138 D CA 0.463 54.512 54.000 0.081 0.000 0.900 138 D CB 0.567 41.435 40.800 0.113 0.000 1.135 138 D HN 0.219 nan 8.370 nan 0.000 0.522 139 S N 2.360 117.909 115.700 -0.251 0.000 4.027 139 S HA -0.051 4.419 4.470 0.000 0.000 0.188 139 S C -0.115 174.540 174.600 0.092 0.000 1.230 139 S CA -0.271 57.604 58.200 -0.541 0.000 0.920 139 S CB -0.725 62.008 63.200 -0.777 0.000 1.577 139 S HN 0.392 nan 8.310 nan 0.000 0.445 140 E N 3.140 123.627 120.200 0.479 0.000 2.346 140 E HA 0.316 4.666 4.350 0.000 0.000 0.239 140 E C -2.512 174.315 176.600 0.378 0.000 0.943 140 E CA -2.036 54.564 56.400 0.333 0.000 0.751 140 E CB 1.015 30.824 29.700 0.182 0.000 1.241 140 E HN 0.338 nan 8.360 nan 0.000 0.423 141 P HA 0.078 nan 4.420 nan 0.000 0.268 141 P C -2.407 174.912 177.300 0.032 0.000 1.204 141 P CA -1.038 62.161 63.100 0.166 0.000 0.768 141 P CB -0.027 31.831 31.700 0.263 0.000 0.842 142 P HA 0.046 nan 4.420 nan 0.000 0.271 142 P C 0.728 177.982 177.300 -0.077 0.000 1.216 142 P CA -0.023 63.016 63.100 -0.102 0.000 0.771 142 P CB 0.994 32.576 31.700 -0.196 0.000 0.864 143 E N 2.876 123.051 120.200 -0.043 0.000 2.187 143 E HA -0.244 4.106 4.350 0.000 0.000 0.199 143 E C 1.633 178.213 176.600 -0.033 0.000 1.004 143 E CA 2.124 58.511 56.400 -0.021 0.000 0.813 143 E CB -0.509 29.183 29.700 -0.012 0.000 0.736 143 E HN 0.485 nan 8.360 nan 0.000 0.468 144 S N -0.671 114.981 115.700 -0.081 0.000 2.500 144 S HA -0.088 4.383 4.470 0.000 0.000 0.239 144 S C 1.630 176.170 174.600 -0.100 0.000 0.989 144 S CA 0.798 58.940 58.200 -0.098 0.000 0.951 144 S CB -0.087 62.998 63.200 -0.191 0.000 0.759 144 S HN 0.365 nan 8.310 nan 0.000 0.523 145 L N 0.696 121.851 121.223 -0.114 0.000 2.769 145 L HA 0.363 4.704 4.340 0.000 0.000 0.240 145 L C 2.441 179.343 176.870 0.053 0.000 1.163 145 L CA -0.163 54.632 54.840 -0.076 0.000 0.962 145 L CB 0.032 41.950 42.059 -0.235 0.000 1.258 145 L HN 0.333 nan 8.230 nan 0.000 0.513 146 R N 0.204 120.737 120.500 0.055 0.000 2.093 146 R HA -0.177 4.163 4.340 0.000 0.000 0.224 146 R C 1.517 177.874 176.300 0.096 0.000 1.101 146 R CA 1.858 58.011 56.100 0.088 0.000 0.979 146 R CB 0.061 30.400 30.300 0.065 0.000 0.877 146 R HN 0.217 nan 8.270 nan 0.000 0.441 147 D N 0.313 120.765 120.400 0.086 0.000 2.183 147 D HA -0.147 4.493 4.640 0.000 0.000 0.203 147 D C 1.921 178.279 176.300 0.096 0.000 0.969 147 D CA 0.630 54.678 54.000 0.080 0.000 0.842 147 D CB 0.088 40.927 40.800 0.065 0.000 0.957 147 D HN 0.233 nan 8.370 nan 0.000 0.484 148 L N 0.162 121.463 121.223 0.131 0.000 2.027 148 L HA -0.020 4.321 4.340 0.000 0.000 0.206 148 L C 2.009 178.972 176.870 0.154 0.000 1.074 148 L CA 1.527 56.454 54.840 0.146 0.000 0.745 148 L CB -0.588 41.602 42.059 0.217 0.000 0.898 148 L HN 0.128 nan 8.230 nan 0.000 0.433 149 L N -0.385 120.958 121.223 0.199 0.000 2.187 149 L HA -0.190 4.150 4.340 0.000 0.000 0.213 149 L C 2.612 179.580 176.870 0.162 0.000 1.100 149 L CA 1.051 56.027 54.840 0.227 0.000 0.765 149 L CB -0.870 41.383 42.059 0.323 0.000 0.904 149 L HN 0.436 nan 8.230 nan 0.000 0.437 150 A N -0.245 122.651 122.820 0.128 0.000 1.929 150 A HA -0.019 4.301 4.320 0.000 0.000 0.216 150 A C 2.450 180.078 177.584 0.074 0.000 1.176 150 A CA 1.416 53.510 52.037 0.094 0.000 0.628 150 A CB -0.465 18.581 19.000 0.076 0.000 0.816 150 A HN 0.366 nan 8.150 nan 0.000 0.444 151 A N -0.925 121.935 122.820 0.068 0.000 2.072 151 A HA 0.060 4.380 4.320 0.000 0.000 0.216 151 A C 1.865 179.478 177.584 0.048 0.000 1.156 151 A CA 0.936 53.002 52.037 0.047 0.000 0.701 151 A CB -0.013 19.006 19.000 0.031 0.000 0.816 151 A HN 0.390 nan 8.150 nan 0.000 0.458 152 R N -0.108 120.430 120.500 0.063 0.000 2.541 152 R HA 0.144 4.484 4.340 0.000 0.000 0.332 152 R C 0.016 176.347 176.300 0.051 0.000 0.951 152 R CA 0.599 56.731 56.100 0.053 0.000 1.136 152 R CB -0.638 29.691 30.300 0.049 0.000 1.449 152 R HN 0.451 nan 8.270 nan 0.000 0.531 153 S N 1.125 116.867 115.700 0.070 0.000 2.525 153 S HA 0.498 4.968 4.470 0.000 0.000 0.278 153 S C 0.503 175.142 174.600 0.066 0.000 1.234 153 S CA -0.705 57.529 58.200 0.057 0.000 1.058 153 S CB 2.053 65.333 63.200 0.134 0.000 0.983 153 S HN 0.110 nan 8.310 nan 0.000 0.495 154 V N 0.413 120.352 119.914 0.041 0.000 2.483 154 V HA 0.843 4.963 4.120 0.000 0.000 0.295 154 V C 0.923 177.068 176.094 0.085 0.000 1.035 154 V CA -0.365 61.965 62.300 0.051 0.000 0.896 154 V CB 0.629 32.465 31.823 0.021 0.000 0.986 154 V HN 1.092 nan 8.190 nan 0.000 0.447 155 A N 2.819 125.692 122.820 0.089 0.000 2.016 155 A HA 0.086 4.406 4.320 0.000 0.000 0.217 155 A C 1.028 178.661 177.584 0.082 0.000 1.162 155 A CA 1.145 53.247 52.037 0.108 0.000 0.662 155 A CB -0.447 18.598 19.000 0.076 0.000 0.812 155 A HN 0.980 nan 8.150 nan 0.000 0.450 156 D N -0.604 119.826 120.400 0.051 0.000 2.359 156 D HA 0.319 4.959 4.640 0.000 0.000 0.230 156 D C -1.577 174.743 176.300 0.032 0.000 1.118 156 D CA -2.302 51.716 54.000 0.029 0.000 0.844 156 D CB 1.335 42.141 40.800 0.011 0.000 1.059 156 D HN -0.009 nan 8.370 nan 0.000 0.493 157 P HA -0.194 nan 4.420 nan 0.000 0.218 157 P C 1.048 178.370 177.300 0.037 0.000 1.148 157 P CA 0.917 64.062 63.100 0.075 0.000 0.822 157 P CB 0.426 32.121 31.700 -0.007 0.000 0.784 158 Q N -0.265 119.512 119.800 -0.039 0.000 2.291 158 Q HA -0.000 4.340 4.340 0.000 0.000 0.206 158 Q C 2.047 178.054 176.000 0.012 0.000 0.976 158 Q CA 1.446 57.230 55.803 -0.033 0.000 0.875 158 Q CB -1.223 27.484 28.738 -0.051 0.000 0.927 158 Q HN 0.244 nan 8.270 nan 0.000 0.450 159 A N -0.692 122.136 122.820 0.013 0.000 2.251 159 A HA 0.162 4.482 4.320 0.000 0.000 0.209 159 A C 0.269 177.847 177.584 -0.009 0.000 1.187 159 A CA -0.225 51.818 52.037 0.010 0.000 0.823 159 A CB -0.186 18.820 19.000 0.010 0.000 0.846 159 A HN 0.247 nan 8.150 nan 0.000 0.486 160 L N 0.845 122.057 121.223 -0.018 0.000 2.499 160 L HA 0.126 4.466 4.340 0.000 0.000 0.273 160 L C 0.463 177.256 176.870 -0.128 0.000 1.195 160 L CA 0.435 55.160 54.840 -0.191 0.000 0.882 160 L CB 0.420 42.335 42.059 -0.241 0.000 1.133 160 L HN 0.361 nan 8.230 nan 0.000 0.483 161 K N 2.829 123.163 120.400 -0.111 0.000 2.464 161 K HA 0.679 4.999 4.320 0.000 0.000 0.253 161 K C -0.160 176.544 176.600 0.173 0.000 0.933 161 K CA 0.135 56.457 56.287 0.059 0.000 0.801 161 K CB 2.100 34.627 32.500 0.045 0.000 1.271 161 K HN 0.702 nan 8.250 nan 0.000 0.430 162 G N 3.155 112.041 108.800 0.143 0.000 2.741 162 G HA2 -0.178 3.782 3.960 0.000 0.000 0.222 162 G HA3 -0.178 3.782 3.960 0.000 0.000 0.222 162 G C -2.068 172.890 174.900 0.097 0.000 1.364 162 G CA -0.260 44.904 45.100 0.106 0.000 0.866 162 G HN 0.499 nan 8.290 nan 0.000 0.555 163 P HA 0.317 nan 4.420 nan 0.000 0.240 163 P C 0.952 177.952 177.300 -0.500 0.000 1.190 163 P CA 1.950 64.942 63.100 -0.181 0.000 0.781 163 P CB 0.712 32.343 31.700 -0.114 0.000 0.931 164 G N -2.475 105.916 108.800 -0.682 0.000 2.430 164 G HA2 0.429 4.389 3.960 0.000 0.000 0.300 164 G HA3 0.429 4.389 3.960 0.000 0.000 0.300 164 G C -0.109 174.461 174.900 -0.550 0.000 1.330 164 G CA 0.144 44.562 45.100 -1.137 0.000 0.813 164 G HN 0.098 nan 8.290 nan 0.000 0.487 165 G N -1.565 107.052 108.800 -0.305 0.000 2.255 165 G HA2 -0.046 3.914 3.960 0.000 0.000 0.196 165 G HA3 -0.046 3.914 3.960 0.000 0.000 0.196 165 G C 0.174 175.130 174.900 0.092 0.000 0.998 165 G CA 0.821 45.891 45.100 -0.049 0.000 0.656 165 G HN 0.854 nan 8.290 nan 0.000 0.490 166 Q N -0.473 119.519 119.800 0.320 0.000 2.445 166 Q HA 0.830 5.170 4.340 0.000 0.000 0.281 166 Q C -0.397 175.660 176.000 0.095 0.000 1.101 166 Q CA -0.748 55.153 55.803 0.164 0.000 0.833 166 Q CB 2.304 31.095 28.738 0.087 0.000 1.416 166 Q HN 0.333 nan 8.270 nan 0.000 0.451 167 I N 0.402 120.959 120.570 -0.021 0.000 2.436 167 I HA 0.486 4.656 4.170 0.000 0.000 0.289 167 I C -0.413 175.562 176.117 -0.236 0.000 1.010 167 I CA -0.458 60.739 61.300 -0.171 0.000 1.098 167 I CB 2.084 39.937 38.000 -0.246 0.000 1.266 167 I HN 0.482 nan 8.210 nan 0.000 0.434 168 T N 5.107 119.491 114.554 -0.284 0.000 2.888 168 T HA 0.696 5.046 4.350 0.000 0.000 0.288 168 T C -1.206 173.260 174.700 -0.391 0.000 1.063 168 T CA -0.365 61.610 62.100 -0.209 0.000 1.010 168 T CB 1.076 69.959 68.868 0.025 0.000 1.214 168 T HN 0.218 nan 8.240 nan 0.000 0.533 169 F N 1.212 121.198 119.950 0.061 0.000 2.522 169 F HA 0.678 5.205 4.527 0.000 0.000 0.324 169 F C 0.116 175.985 175.800 0.115 0.000 1.077 169 F CA -0.669 57.372 58.000 0.067 0.000 0.944 169 F CB 2.182 41.213 39.000 0.052 0.000 1.175 169 F HN 0.440 nan 8.300 nan 0.000 0.468 170 V N -0.477 119.621 119.914 0.308 0.000 2.914 170 V HA 0.526 4.646 4.120 0.000 0.000 0.314 170 V C -1.495 174.770 176.094 0.285 0.000 1.084 170 V CA -0.988 61.473 62.300 0.268 0.000 0.963 170 V CB 2.291 34.262 31.823 0.248 0.000 1.025 170 V HN 0.927 nan 8.190 nan 0.000 0.432 171 W N 3.487 124.817 121.300 0.051 0.000 2.433 171 W HA 0.678 5.338 4.660 0.000 0.000 0.315 171 W C -1.157 175.373 176.519 0.019 0.000 1.087 171 W CA -0.315 57.041 57.345 0.019 0.000 1.205 171 W CB 1.845 31.299 29.460 -0.010 0.000 1.288 171 W HN 0.832 nan 8.180 nan 0.000 0.504 172 Q N 2.306 121.711 119.800 -0.658 0.000 2.416 172 Q HA 0.247 4.587 4.340 0.000 0.000 0.281 172 Q C -0.617 174.912 176.000 -0.786 0.000 1.067 172 Q CA -0.687 54.787 55.803 -0.547 0.000 0.809 172 Q CB 2.661 31.250 28.738 -0.248 0.000 1.418 172 Q HN 0.390 nan 8.270 nan 0.000 0.411 173 T N -1.208 113.076 114.554 -0.450 0.000 3.149 173 T HA 0.476 4.826 4.350 0.000 0.000 0.373 173 T C -2.499 172.098 174.700 -0.172 0.000 1.364 173 T CA -1.757 60.146 62.100 -0.327 0.000 1.110 173 T CB -0.053 68.710 68.868 -0.176 0.000 1.127 173 T HN 0.169 nan 8.240 nan 0.000 0.576 174 P HA 0.268 nan 4.420 nan 0.000 0.271 174 P C 0.216 177.490 177.300 -0.043 0.000 1.216 174 P CA -0.704 62.357 63.100 -0.065 0.000 0.776 174 P CB 0.581 32.260 31.700 -0.035 0.000 0.881 175 L N 1.490 122.702 121.223 -0.018 0.000 2.529 175 L HA 0.037 4.377 4.340 0.000 0.000 0.287 175 L C 1.108 177.950 176.870 -0.046 0.000 1.241 175 L CA -0.141 54.683 54.840 -0.026 0.000 0.857 175 L CB 0.096 42.147 42.059 -0.014 0.000 1.113 175 L HN 0.448 nan 8.230 nan 0.000 0.504 176 A N 4.368 127.157 122.820 -0.051 0.000 3.051 176 A HA 0.426 4.746 4.320 0.000 0.000 0.257 176 A C -0.313 177.209 177.584 -0.104 0.000 1.785 176 A CA -0.199 51.802 52.037 -0.061 0.000 1.420 176 A CB -0.798 18.177 19.000 -0.041 0.000 1.063 176 A HN 0.349 nan 8.150 nan 0.000 0.630 177 V N 0.831 120.641 119.914 -0.174 0.000 2.540 177 V HA 0.654 4.774 4.120 0.000 0.000 0.302 177 V C 0.140 175.922 176.094 -0.518 0.000 1.035 177 V CA -0.352 61.739 62.300 -0.348 0.000 0.873 177 V CB 1.864 33.422 31.823 -0.441 0.000 0.992 177 V HN 0.620 nan 8.190 nan 0.000 0.428 178 S N 3.162 118.599 115.700 -0.438 0.000 2.521 178 S HA 0.708 5.178 4.470 0.000 0.000 0.295 178 S C 0.843 175.353 174.600 -0.150 0.000 1.098 178 S CA 0.148 58.208 58.200 -0.234 0.000 0.999 178 S CB 2.099 65.245 63.200 -0.090 0.000 1.034 178 S HN 1.057 nan 8.310 nan 0.000 0.483 179 A N 3.511 126.390 122.820 0.097 0.000 2.014 179 A HA 0.079 4.399 4.320 0.000 0.000 0.218 179 A C 1.957 179.546 177.584 0.008 0.000 1.163 179 A CA 2.007 54.121 52.037 0.128 0.000 0.652 179 A CB -1.359 17.774 19.000 0.221 0.000 0.808 179 A HN 0.861 nan 8.150 nan 0.000 0.449 180 T N -0.127 114.436 114.554 0.015 0.000 2.708 180 T HA -0.206 4.144 4.350 0.000 0.000 0.266 180 T C 2.096 176.784 174.700 -0.019 0.000 1.037 180 T CA 1.576 63.678 62.100 0.004 0.000 1.146 180 T CB -0.307 68.571 68.868 0.017 0.000 0.865 180 T HN 0.734 nan 8.240 nan 0.000 0.435 181 Q N 0.397 120.176 119.800 -0.036 0.000 2.096 181 Q HA -0.169 4.172 4.340 0.000 0.000 0.204 181 Q C 2.071 178.037 176.000 -0.056 0.000 0.982 181 Q CA 1.558 57.334 55.803 -0.045 0.000 0.850 181 Q CB -0.299 28.402 28.738 -0.062 0.000 0.901 181 Q HN 0.372 nan 8.270 nan 0.000 0.422 182 I N 0.954 121.474 120.570 -0.084 0.000 2.394 182 I HA -0.186 3.984 4.170 0.000 0.000 0.251 182 I C 2.411 178.455 176.117 -0.121 0.000 1.136 182 I CA 1.200 62.438 61.300 -0.103 0.000 1.425 182 I CB -0.430 37.497 38.000 -0.121 0.000 1.079 182 I HN 0.170 nan 8.210 nan 0.000 0.425 183 R N 0.177 120.599 120.500 -0.131 0.000 2.075 183 R HA -0.061 4.279 4.340 0.000 0.000 0.232 183 R C 2.308 178.608 176.300 0.001 0.000 1.126 183 R CA 1.411 57.450 56.100 -0.101 0.000 0.963 183 R CB -0.605 29.680 30.300 -0.026 0.000 0.858 183 R HN 0.352 nan 8.270 nan 0.000 0.435 184 A N 1.463 124.282 122.820 -0.001 0.000 1.902 184 A HA -0.114 4.206 4.320 0.000 0.000 0.217 184 A C 2.220 179.813 177.584 0.015 0.000 1.181 184 A CA 1.064 53.111 52.037 0.017 0.000 0.623 184 A CB -0.536 18.470 19.000 0.011 0.000 0.818 184 A HN 0.158 nan 8.150 nan 0.000 0.443 185 L N -0.744 120.478 121.223 -0.001 0.000 2.042 185 L HA -0.211 4.129 4.340 0.000 0.000 0.210 185 L C 2.609 179.491 176.870 0.019 0.000 1.076 185 L CA 1.230 56.072 54.840 0.004 0.000 0.749 185 L CB -0.509 41.545 42.059 -0.009 0.000 0.893 185 L HN 0.389 nan 8.230 nan 0.000 0.432 186 L N -0.790 120.445 121.223 0.021 0.000 2.056 186 L HA -0.123 4.217 4.340 0.000 0.000 0.207 186 L C 2.682 179.600 176.870 0.080 0.000 1.078 186 L CA 1.349 56.225 54.840 0.059 0.000 0.749 186 L CB -1.106 41.005 42.059 0.087 0.000 0.901 186 L HN 0.310 nan 8.230 nan 0.000 0.433 187 G N -0.339 108.509 108.800 0.080 0.000 2.440 187 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 187 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 187 G C 1.571 176.503 174.900 0.054 0.000 1.154 187 G CA 0.769 45.914 45.100 0.075 0.000 0.767 187 G HN 0.481 nan 8.290 nan 0.000 0.552 188 A N -0.218 122.627 122.820 0.042 0.000 2.235 188 A HA 0.440 4.760 4.320 0.000 0.000 0.208 188 A C 2.047 179.652 177.584 0.034 0.000 1.172 188 A CA 1.315 53.372 52.037 0.033 0.000 0.786 188 A CB -0.594 18.420 19.000 0.025 0.000 0.804 188 A HN 1.674 nan 8.150 nan 0.000 0.479 189 G N -0.969 107.856 108.800 0.042 0.000 2.143 189 G HA2 -0.236 3.724 3.960 0.000 0.000 0.248 189 G HA3 -0.236 3.724 3.960 0.000 0.000 0.248 189 G C 0.311 175.232 174.900 0.034 0.000 0.991 189 G CA 0.343 45.468 45.100 0.042 0.000 0.689 189 G HN 0.520 nan 8.290 nan 0.000 0.522 190 R N -0.132 120.385 120.500 0.029 0.000 2.608 190 R HA 0.637 4.978 4.340 0.000 0.000 0.255 190 R C 0.212 176.523 176.300 0.018 0.000 1.086 190 R CA -0.292 55.821 56.100 0.022 0.000 1.125 190 R CB 0.780 31.091 30.300 0.018 0.000 1.193 190 R HN 0.226 nan 8.270 nan 0.000 0.553 191 S N 0.561 116.270 115.700 0.015 0.000 2.465 191 S HA 0.127 4.597 4.470 0.000 0.000 0.279 191 S C 0.812 175.413 174.600 0.001 0.000 1.201 191 S CA -0.702 57.501 58.200 0.004 0.000 1.053 191 S CB 0.367 63.572 63.200 0.008 0.000 0.953 191 S HN 0.442 nan 8.310 nan 0.000 0.488 192 V N 4.210 124.114 119.914 -0.016 0.000 3.249 192 V HA 0.435 4.555 4.120 0.000 0.000 0.338 192 V C 0.711 176.780 176.094 -0.041 0.000 1.363 192 V CA -0.555 61.734 62.300 -0.018 0.000 1.205 192 V CB -0.905 30.902 31.823 -0.027 0.000 1.164 192 V HN 0.803 nan 8.190 nan 0.000 0.458 193 R N 0.343 120.790 120.500 -0.088 0.000 2.640 193 R HA 0.138 4.478 4.340 0.000 0.000 0.270 193 R C 0.319 176.499 176.300 -0.200 0.000 1.024 193 R CA 0.787 56.716 56.100 -0.285 0.000 1.085 193 R CB -0.146 29.894 30.300 -0.434 0.000 0.963 193 R HN 0.512 nan 8.270 nan 0.000 0.426 194 F N 0.905 120.861 119.950 0.011 0.000 2.778 194 F HA -0.342 4.185 4.527 0.000 0.000 0.399 194 F C 0.868 176.668 175.800 0.001 0.000 0.604 194 F CA 0.581 58.586 58.000 0.008 0.000 1.106 194 F CB -1.146 37.856 39.000 0.003 0.000 1.643 194 F HN 0.503 nan 8.300 nan 0.000 0.290 195 L N -0.161 121.123 121.223 0.102 0.000 2.554 195 L HA 0.238 4.579 4.340 0.000 0.000 0.225 195 L C 0.747 177.646 176.870 0.048 0.000 1.104 195 L CA 0.396 55.263 54.840 0.045 0.000 0.866 195 L CB 0.292 42.346 42.059 -0.010 0.000 1.047 195 L HN 0.133 nan 8.230 nan 0.000 0.468 196 V N -5.268 114.679 119.914 0.054 0.000 3.040 196 V HA 0.636 4.756 4.120 0.000 0.000 0.312 196 V C -2.739 173.388 176.094 0.055 0.000 1.115 196 V CA -2.745 59.602 62.300 0.077 0.000 0.998 196 V CB 1.408 33.268 31.823 0.062 0.000 1.042 196 V HN -0.209 nan 8.190 nan 0.000 0.433 197 P HA 0.102 nan 4.420 nan 0.000 0.267 197 P C 0.036 177.345 177.300 0.014 0.000 1.195 197 P CA 0.324 63.451 63.100 0.045 0.000 0.773 197 P CB 0.452 32.173 31.700 0.035 0.000 0.837 198 D N 1.730 122.134 120.400 0.006 0.000 2.144 198 D HA -0.139 4.501 4.640 0.000 0.000 0.199 198 D C 1.873 178.171 176.300 -0.003 0.000 0.984 198 D CA 1.744 55.728 54.000 -0.027 0.000 0.834 198 D CB -0.487 40.303 40.800 -0.017 0.000 0.955 198 D HN 0.364 nan 8.370 nan 0.000 0.465 199 A N 0.543 123.372 122.820 0.015 0.000 1.969 199 A HA -0.092 4.228 4.320 0.000 0.000 0.218 199 A C 2.497 180.114 177.584 0.055 0.000 1.169 199 A CA 0.846 52.902 52.037 0.033 0.000 0.635 199 A CB -0.498 18.516 19.000 0.023 0.000 0.810 199 A HN 0.134 nan 8.150 nan 0.000 0.445 200 V N 0.259 120.194 119.914 0.034 0.000 2.307 200 V HA -0.213 3.907 4.120 0.000 0.000 0.245 200 V C 2.448 178.598 176.094 0.093 0.000 1.045 200 V CA 1.636 63.969 62.300 0.055 0.000 1.024 200 V CB -0.776 31.064 31.823 0.029 0.000 0.651 200 V HN 0.625 nan 8.190 nan 0.000 0.449 201 L N 1.134 122.380 121.223 0.038 0.000 1.963 201 L HA -0.270 4.070 4.340 0.000 0.000 0.220 201 L C 2.466 179.353 176.870 0.028 0.000 1.076 201 L CA 2.553 57.398 54.840 0.007 0.000 0.772 201 L CB -1.328 40.687 42.059 -0.073 0.000 0.892 201 L HN 0.445 nan 8.230 nan 0.000 0.435 202 N N -0.684 118.028 118.700 0.020 0.000 2.132 202 N HA -0.294 4.446 4.740 0.000 0.000 0.191 202 N C 1.747 177.307 175.510 0.082 0.000 1.015 202 N CA 1.919 54.983 53.050 0.024 0.000 0.864 202 N CB -0.756 37.747 38.487 0.027 0.000 1.006 202 N HN 0.547 nan 8.380 nan 0.000 0.430 203 Y N 1.283 121.610 120.300 0.045 0.000 2.220 203 Y HA 0.048 4.598 4.550 0.000 0.000 0.291 203 Y C 2.316 178.311 175.900 0.158 0.000 1.129 203 Y CA 0.946 59.130 58.100 0.141 0.000 1.161 203 Y CB -0.235 38.273 38.460 0.080 0.000 0.997 203 Y HN -0.061 nan 8.280 nan 0.000 0.522 204 I N 0.080 120.817 120.570 0.278 0.000 2.179 204 I HA -0.301 3.869 4.170 0.000 0.000 0.242 204 I C 2.243 178.368 176.117 0.013 0.000 1.088 204 I CA 1.683 63.109 61.300 0.210 0.000 1.357 204 I CB -0.387 37.739 38.000 0.209 0.000 1.051 204 I HN 0.333 nan 8.210 nan 0.000 0.409 205 E N 1.045 121.208 120.200 -0.063 0.000 2.023 205 E HA -0.248 4.102 4.350 0.000 0.000 0.196 205 E C 2.314 178.631 176.600 -0.472 0.000 1.003 205 E CA 1.554 57.819 56.400 -0.225 0.000 0.809 205 E CB -0.290 29.325 29.700 -0.143 0.000 0.755 205 E HN 0.510 nan 8.360 nan 0.000 0.449 206 A N 1.044 123.665 122.820 -0.331 0.000 2.019 206 A HA -0.178 4.143 4.320 0.000 0.000 0.219 206 A C 1.332 178.575 177.584 -0.569 0.000 1.164 206 A CA 1.581 53.356 52.037 -0.436 0.000 0.644 206 A CB -0.547 18.213 19.000 -0.401 0.000 0.805 206 A HN 0.258 nan 8.150 nan 0.000 0.449 207 H N -2.739 116.104 119.070 -0.379 0.000 2.594 207 H HA 0.274 4.830 4.556 0.000 0.000 0.279 207 H C -0.471 174.809 175.328 -0.079 0.000 1.042 207 H CA 0.036 55.931 56.048 -0.254 0.000 1.177 207 H CB -0.007 29.493 29.762 -0.437 0.000 1.524 207 H HN 0.704 nan 8.280 nan 0.000 0.537 208 H N -0.102 118.973 119.070 0.009 0.000 2.592 208 H HA -0.157 4.399 4.556 0.000 0.000 0.323 208 H C -0.629 174.720 175.328 0.034 0.000 1.117 208 H CA 0.236 56.296 56.048 0.020 0.000 1.120 208 H CB -1.726 28.032 29.762 -0.007 0.000 1.561 208 H HN 0.341 nan 8.280 nan 0.000 0.409 209 L N -0.125 121.160 121.223 0.103 0.000 2.375 209 L HA 0.282 4.622 4.340 0.000 0.000 0.268 209 L C 0.912 177.867 176.870 0.141 0.000 1.058 209 L CA -0.813 54.041 54.840 0.023 0.000 0.803 209 L CB 0.492 42.544 42.059 -0.012 0.000 1.212 209 L HN 0.460 nan 8.230 nan 0.000 0.451 210 Y N 0.182 120.526 120.300 0.073 0.000 4.409 210 Y HA -0.335 4.215 4.550 0.000 0.000 0.228 210 Y C 0.832 176.767 175.900 0.058 0.000 1.108 210 Y CA 0.827 58.963 58.100 0.061 0.000 1.955 210 Y CB -1.765 36.731 38.460 0.060 0.000 1.615 210 Y HN 0.831 nan 8.280 nan 0.000 0.665 211 R N 0.000 120.577 120.500 0.128 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.160 56.100 0.099 0.000 0.921 211 R CB 0.000 30.344 30.300 0.073 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535