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 1rzi_1_M DATA FIRST_RESID 2 DATA SEQUENCE IQMTQSPXSL SASVGDRVTI TcRASQSISS YLNWYQQKPG KVPKLLIYAA DATA SEQUENCE SSLQSGVPSR FSGSGSGTDF TLTISSLQPE DFATYYcQQS YSTSHTFGQG DATA SEQUENCE TKLEIKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR GE 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.138 176.117 0.036 0.000 1.063 2 I CA 0.000 61.323 61.300 0.038 0.000 1.566 2 I CB 0.000 38.021 38.000 0.035 0.000 1.214 3 Q N 2.965 122.785 119.800 0.034 0.000 2.842 3 Q HA 0.482 4.822 4.340 0.000 0.000 0.215 3 Q C -1.711 174.311 176.000 0.038 0.000 0.764 3 Q CA -0.145 55.681 55.803 0.039 0.000 0.994 3 Q CB 1.289 30.052 28.738 0.041 0.000 1.554 3 Q HN 0.464 nan 8.270 nan 0.000 0.475 4 M N 1.899 121.522 119.600 0.039 0.000 2.080 4 M HA 0.485 4.965 4.480 0.000 0.000 0.350 4 M C -0.338 175.995 176.300 0.056 0.000 1.173 4 M CA -0.191 55.130 55.300 0.034 0.000 1.052 4 M CB 0.955 33.565 32.600 0.018 0.000 1.577 4 M HN 0.395 nan 8.290 nan 0.000 0.455 5 T N 4.490 119.080 114.554 0.059 0.000 2.771 5 T HA 0.560 4.910 4.350 0.000 0.000 0.281 5 T C -0.037 174.713 174.700 0.084 0.000 0.982 5 T CA -0.503 61.638 62.100 0.069 0.000 0.978 5 T CB 0.792 69.699 68.868 0.065 0.000 0.930 5 T HN 0.526 nan 8.240 nan 0.000 0.447 6 Q N 2.000 121.852 119.800 0.087 0.000 3.605 6 Q HA 0.216 4.556 4.340 0.000 0.000 0.222 6 Q C -0.336 175.710 176.000 0.077 0.000 0.915 6 Q CA -0.566 55.297 55.803 0.100 0.000 0.731 6 Q CB 0.964 29.771 28.738 0.117 0.000 1.423 6 Q HN 0.808 nan 8.270 nan 0.000 0.446 7 S N 1.591 117.330 115.700 0.066 0.000 2.885 7 S HA 0.322 4.792 4.470 0.000 0.000 0.334 7 S C -2.480 172.153 174.600 0.054 0.000 1.224 7 S CA 0.034 58.265 58.200 0.052 0.000 1.080 7 S CB -0.312 62.915 63.200 0.045 0.000 0.801 7 S HN 0.414 nan 8.310 nan 0.000 0.510 11 L N 2.034 123.297 121.223 0.067 0.000 2.408 11 L HA 0.776 5.116 4.340 0.000 0.000 0.268 11 L C -1.055 175.879 176.870 0.106 0.000 0.986 11 L CA -0.251 54.624 54.840 0.059 0.000 0.820 11 L CB 2.146 44.214 42.059 0.013 0.000 1.303 11 L HN 0.986 nan 8.230 nan 0.000 0.411 12 S N 3.237 119.006 115.700 0.117 0.000 2.454 12 S HA 0.935 5.405 4.470 0.000 0.000 0.306 12 S C -0.355 174.334 174.600 0.148 0.000 1.100 12 S CA -0.443 57.861 58.200 0.174 0.000 1.087 12 S CB 1.707 65.024 63.200 0.196 0.000 1.019 12 S HN 0.848 nan 8.310 nan 0.000 0.480 13 A N 2.131 125.072 122.820 0.202 0.000 2.606 13 A HA 0.786 5.106 4.320 0.000 0.000 0.293 13 A C -0.616 177.086 177.584 0.198 0.000 1.082 13 A CA -0.843 51.286 52.037 0.152 0.000 0.685 13 A CB 1.146 20.196 19.000 0.084 0.000 1.284 13 A HN 0.622 nan 8.150 nan 0.000 0.408 14 S N 0.214 115.982 115.700 0.114 0.000 2.586 14 S HA 0.451 4.921 4.470 0.000 0.000 0.274 14 S C 0.216 174.904 174.600 0.147 0.000 1.281 14 S CA -0.638 57.620 58.200 0.097 0.000 1.035 14 S CB 1.265 64.484 63.200 0.032 0.000 0.962 14 S HN 0.890 nan 8.310 nan 0.000 0.512 15 V N 2.555 122.568 119.914 0.166 0.000 2.475 15 V HA 0.385 4.505 4.120 0.000 0.000 0.292 15 V C 1.462 177.603 176.094 0.078 0.000 1.003 15 V CA 1.098 63.505 62.300 0.179 0.000 1.120 15 V CB -0.813 31.092 31.823 0.136 0.000 0.937 15 V HN 1.308 nan 8.190 nan 0.000 0.476 16 G N 3.354 112.182 108.800 0.047 0.000 2.211 16 G HA2 -0.154 3.806 3.960 0.000 0.000 0.201 16 G HA3 -0.154 3.806 3.960 0.000 0.000 0.201 16 G C -0.140 174.752 174.900 -0.015 0.000 0.997 16 G CA -0.156 44.949 45.100 0.008 0.000 0.652 16 G HN 0.631 nan 8.290 nan 0.000 0.500 17 D N 0.216 120.608 120.400 -0.014 0.000 2.313 17 D HA 0.472 5.112 4.640 0.000 0.000 0.247 17 D C 0.665 176.920 176.300 -0.075 0.000 1.094 17 D CA -0.255 53.725 54.000 -0.033 0.000 0.925 17 D CB 1.105 41.896 40.800 -0.016 0.000 1.188 17 D HN 0.394 nan 8.370 nan 0.000 0.430 18 R N 1.082 121.534 120.500 -0.080 0.000 2.297 18 R HA 0.441 4.781 4.340 0.000 0.000 0.308 18 R C -0.839 175.385 176.300 -0.127 0.000 1.029 18 R CA -0.475 55.558 56.100 -0.112 0.000 0.929 18 R CB 0.574 30.819 30.300 -0.092 0.000 1.046 18 R HN 0.152 nan 8.270 nan 0.000 0.461 19 V N 2.331 122.135 119.914 -0.183 0.000 3.234 19 V HA 0.605 4.725 4.120 0.000 0.000 0.317 19 V C -0.418 175.556 176.094 -0.200 0.000 1.147 19 V CA -0.694 61.488 62.300 -0.197 0.000 1.037 19 V CB 2.377 34.032 31.823 -0.279 0.000 1.148 19 V HN 0.912 nan 8.190 nan 0.000 0.455 20 T N 2.212 116.655 114.554 -0.185 0.000 4.054 20 T HA 0.435 4.785 4.350 0.000 0.000 0.353 20 T C -0.952 173.671 174.700 -0.128 0.000 0.979 20 T CA -0.155 61.847 62.100 -0.164 0.000 1.047 20 T CB 0.420 69.225 68.868 -0.105 0.000 1.121 20 T HN 0.427 nan 8.240 nan 0.000 0.469 21 I N 3.541 124.016 120.570 -0.158 0.000 2.354 21 I HA 0.400 4.570 4.170 0.000 0.000 0.286 21 I C 0.928 177.127 176.117 0.137 0.000 1.007 21 I CA -0.770 60.515 61.300 -0.025 0.000 1.167 21 I CB 1.480 39.461 38.000 -0.030 0.000 1.320 21 I HN 0.602 nan 8.210 nan 0.000 0.458 22 T N 3.443 118.105 114.554 0.181 0.000 2.907 22 T HA 0.487 4.837 4.350 0.000 0.000 0.284 22 T C -0.587 174.312 174.700 0.332 0.000 1.004 22 T CA -0.503 61.757 62.100 0.266 0.000 1.063 22 T CB 1.734 70.688 68.868 0.143 0.000 0.992 22 T HN 0.690 nan 8.240 nan 0.000 0.483 23 c N 3.953 122.773 118.600 0.367 0.000 2.535 23 c HA 0.764 5.334 4.570 0.000 0.000 0.319 23 c C -0.501 173.718 174.090 0.215 0.000 1.171 23 c CA -0.675 55.792 56.329 0.230 0.000 1.394 23 c CB 0.664 43.224 42.510 0.083 0.000 1.990 23 c HN 1.113 nan 8.230 nan 0.000 0.466 24 R N 3.208 123.796 120.500 0.146 0.000 2.740 24 R HA 0.764 5.104 4.340 0.000 0.000 0.282 24 R C -0.585 175.783 176.300 0.113 0.000 0.969 24 R CA -0.382 55.800 56.100 0.137 0.000 0.918 24 R CB 2.002 32.356 30.300 0.090 0.000 1.175 24 R HN 0.835 nan 8.270 nan 0.000 0.464 25 A N 0.714 123.610 122.820 0.128 0.000 2.306 25 A HA 0.270 4.590 4.320 0.000 0.000 0.314 25 A C 1.001 178.627 177.584 0.071 0.000 1.164 25 A CA -0.576 51.516 52.037 0.091 0.000 0.822 25 A CB 1.023 20.087 19.000 0.107 0.000 1.130 25 A HN 0.889 nan 8.150 nan 0.000 0.496 26 S N 0.981 116.715 115.700 0.057 0.000 2.469 26 S HA -0.025 4.445 4.470 0.000 0.000 0.238 26 S C 0.520 175.149 174.600 0.050 0.000 0.998 26 S CA 1.270 59.500 58.200 0.049 0.000 0.957 26 S CB -0.270 62.957 63.200 0.045 0.000 0.764 26 S HN 0.733 nan 8.310 nan 0.000 0.514 27 Q N 0.070 119.904 119.800 0.057 0.000 2.534 27 Q HA 0.516 4.856 4.340 0.000 0.000 0.290 27 Q C -1.014 175.013 176.000 0.044 0.000 0.991 27 Q CA -0.420 55.414 55.803 0.053 0.000 0.783 27 Q CB 1.628 30.407 28.738 0.068 0.000 1.470 27 Q HN 0.101 nan 8.270 nan 0.000 0.406 28 S N 1.366 117.074 115.700 0.014 0.000 2.560 28 S HA 0.075 4.545 4.470 0.000 0.000 0.323 28 S C 0.945 175.439 174.600 -0.177 0.000 1.191 28 S CA -0.191 57.993 58.200 -0.026 0.000 1.231 28 S CB -0.599 62.575 63.200 -0.044 0.000 1.224 28 S HN 0.597 nan 8.310 nan 0.000 0.545 29 I N 2.949 123.454 120.570 -0.108 0.000 3.444 29 I HA 0.157 4.327 4.170 0.000 0.000 0.287 29 I C 1.136 177.077 176.117 -0.293 0.000 1.302 29 I CA 0.288 61.432 61.300 -0.259 0.000 1.368 29 I CB -0.612 37.364 38.000 -0.040 0.000 1.048 29 I HN 0.736 nan 8.210 nan 0.000 0.487 30 S N 1.071 116.694 115.700 -0.128 0.000 4.156 30 S HA -0.347 4.123 4.470 0.000 0.000 0.623 30 S C 1.156 175.844 174.600 0.147 0.000 1.870 30 S CA 1.299 59.485 58.200 -0.023 0.000 4.247 30 S CB -1.919 61.242 63.200 -0.064 0.000 0.202 30 S HN 0.657 nan 8.310 nan 0.000 0.460 31 S N -0.482 115.174 115.700 -0.074 0.000 2.733 31 S HA 0.420 4.890 4.470 0.000 0.000 0.247 31 S C 0.061 174.466 174.600 -0.325 0.000 1.043 31 S CA 0.324 58.454 58.200 -0.117 0.000 1.066 31 S CB -0.002 63.097 63.200 -0.168 0.000 1.045 31 S HN 0.608 nan 8.310 nan 0.000 0.586 32 Y N 2.917 123.120 120.300 -0.163 0.000 2.871 32 Y HA 0.385 4.935 4.550 0.000 0.000 0.378 32 Y C 0.476 176.199 175.900 -0.295 0.000 1.069 32 Y CA -0.458 57.545 58.100 -0.162 0.000 1.662 32 Y CB -0.224 38.185 38.460 -0.085 0.000 1.561 32 Y HN 0.240 nan 8.280 nan 0.000 0.483 33 L N 1.776 122.754 121.223 -0.408 0.000 2.312 33 L HA 0.483 4.823 4.340 0.000 0.000 0.281 33 L C -0.961 175.742 176.870 -0.279 0.000 1.070 33 L CA 0.046 54.562 54.840 -0.539 0.000 0.805 33 L CB 0.940 42.283 42.059 -1.192 0.000 1.174 33 L HN 0.295 nan 8.230 nan 0.000 0.434 34 N N 3.952 122.516 118.700 -0.227 0.000 2.619 34 N HA 0.526 5.266 4.740 0.000 0.000 0.294 34 N C -1.709 173.750 175.510 -0.085 0.000 1.279 34 N CA -0.234 52.813 53.050 -0.006 0.000 0.867 34 N CB 1.303 39.878 38.487 0.146 0.000 1.329 34 N HN 0.619 nan 8.380 nan 0.000 0.557 35 W N 0.251 121.660 121.300 0.181 0.000 3.042 35 W HA 0.419 5.079 4.660 0.000 0.000 0.337 35 W C -1.234 175.440 176.519 0.259 0.000 1.086 35 W CA -0.454 57.066 57.345 0.293 0.000 1.236 35 W CB 0.891 30.489 29.460 0.231 0.000 1.381 35 W HN 0.310 nan 8.180 nan 0.000 0.472 36 Y N 1.628 122.171 120.300 0.404 0.000 2.446 36 Y HA 0.435 4.985 4.550 0.000 0.000 0.345 36 Y C 0.059 176.081 175.900 0.204 0.000 0.984 36 Y CA -1.650 56.617 58.100 0.277 0.000 1.058 36 Y CB 2.119 40.745 38.460 0.278 0.000 1.220 36 Y HN 0.385 nan 8.280 nan 0.000 0.455 37 Q N 2.852 122.742 119.800 0.150 0.000 2.309 37 Q HA 0.578 4.918 4.340 0.000 0.000 0.264 37 Q C -1.498 174.511 176.000 0.015 0.000 1.008 37 Q CA -0.793 54.902 55.803 -0.180 0.000 0.853 37 Q CB 2.281 30.769 28.738 -0.416 0.000 1.314 37 Q HN 0.797 nan 8.270 nan 0.000 0.448 38 Q N 2.595 122.411 119.800 0.027 0.000 2.340 38 Q HA 0.431 4.771 4.340 0.000 0.000 0.276 38 Q C -1.755 174.300 176.000 0.091 0.000 1.048 38 Q CA -0.677 55.197 55.803 0.118 0.000 0.832 38 Q CB 2.114 31.014 28.738 0.269 0.000 1.373 38 Q HN 0.682 nan 8.270 nan 0.000 0.409 39 K N 2.841 123.289 120.400 0.081 0.000 2.267 39 K HA 0.531 4.851 4.320 0.000 0.000 0.246 39 K C -2.645 174.002 176.600 0.078 0.000 0.954 39 K CA -2.176 54.162 56.287 0.085 0.000 0.824 39 K CB 1.805 34.350 32.500 0.075 0.000 1.167 39 K HN 0.426 nan 8.250 nan 0.000 0.431 40 P HA -0.153 nan 4.420 nan 0.000 0.257 40 P C 0.624 177.952 177.300 0.047 0.000 1.162 40 P CA 1.435 64.572 63.100 0.063 0.000 0.762 40 P CB 0.206 31.942 31.700 0.059 0.000 0.753 41 G N 2.368 111.192 108.800 0.039 0.000 2.353 41 G HA2 -0.279 3.681 3.960 0.000 0.000 0.258 41 G HA3 -0.279 3.681 3.960 0.000 0.000 0.258 41 G C 0.356 175.271 174.900 0.025 0.000 1.013 41 G CA 0.129 45.245 45.100 0.027 0.000 0.622 41 G HN 0.491 nan 8.290 nan 0.000 0.535 42 K N 0.730 121.150 120.400 0.033 0.000 2.202 42 K HA 0.534 4.854 4.320 0.000 0.000 0.264 42 K C 0.754 177.372 176.600 0.029 0.000 1.010 42 K CA -0.408 55.897 56.287 0.031 0.000 0.940 42 K CB 1.510 34.032 32.500 0.037 0.000 0.983 42 K HN 0.143 nan 8.250 nan 0.000 0.475 43 V N 4.219 124.147 119.914 0.023 0.000 2.775 43 V HA 0.098 4.218 4.120 0.000 0.000 0.299 43 V C -1.821 174.298 176.094 0.042 0.000 1.062 43 V CA -1.524 60.789 62.300 0.021 0.000 1.063 43 V CB 0.835 32.669 31.823 0.018 0.000 0.994 43 V HN 0.653 nan 8.190 nan 0.000 0.483 44 P HA 0.089 nan 4.420 nan 0.000 0.269 44 P C -0.839 176.550 177.300 0.148 0.000 1.211 44 P CA 0.045 63.214 63.100 0.116 0.000 0.781 44 P CB 0.323 32.081 31.700 0.097 0.000 0.877 45 K N 2.152 122.661 120.400 0.182 0.000 2.613 45 K HA 0.344 4.664 4.320 0.000 0.000 0.248 45 K C -1.233 175.365 176.600 -0.003 0.000 0.959 45 K CA -0.833 55.495 56.287 0.069 0.000 0.855 45 K CB 0.649 33.145 32.500 -0.006 0.000 1.143 45 K HN 0.221 nan 8.250 nan 0.000 0.437 46 L N 5.578 126.706 121.223 -0.160 0.000 2.455 46 L HA 0.151 4.491 4.340 0.000 0.000 0.272 46 L C -0.081 176.680 176.870 -0.181 0.000 1.174 46 L CA 0.630 55.201 54.840 -0.448 0.000 0.869 46 L CB 0.498 42.290 42.059 -0.445 0.000 1.130 46 L HN 0.879 nan 8.230 nan 0.000 0.474 47 L N 5.092 126.247 121.223 -0.113 0.000 2.694 47 L HA 0.388 4.728 4.340 0.000 0.000 0.228 47 L C -0.080 176.814 176.870 0.039 0.000 1.048 47 L CA -0.012 54.803 54.840 -0.042 0.000 0.887 47 L CB 0.377 42.418 42.059 -0.029 0.000 1.265 47 L HN 0.447 nan 8.230 nan 0.000 0.492 48 I N 0.459 121.092 120.570 0.105 0.000 2.563 48 I HA 0.193 4.363 4.170 0.000 0.000 0.285 48 I C -1.368 174.815 176.117 0.111 0.000 1.123 48 I CA -0.697 60.646 61.300 0.071 0.000 1.059 48 I CB 1.963 40.050 38.000 0.144 0.000 1.229 48 I HN -0.032 nan 8.210 nan 0.000 0.442 49 Y N 4.038 124.367 120.300 0.047 0.000 2.420 49 Y HA 0.800 5.350 4.550 0.000 0.000 0.334 49 Y C 0.704 176.625 175.900 0.035 0.000 1.094 49 Y CA -1.106 57.009 58.100 0.025 0.000 1.126 49 Y CB 1.423 39.877 38.460 -0.009 0.000 1.217 49 Y HN 0.717 nan 8.280 nan 0.000 0.462 50 A N 1.515 124.389 122.820 0.091 0.000 2.876 50 A HA 0.083 4.403 4.320 0.000 0.000 0.287 50 A C 1.488 179.046 177.584 -0.043 0.000 1.455 50 A CA 1.147 53.178 52.037 -0.010 0.000 0.744 50 A CB -2.199 16.817 19.000 0.026 0.000 1.041 50 A HN 2.755 nan 8.150 nan 0.000 0.500 51 A N -2.574 120.246 122.820 -0.001 0.000 3.925 51 A HA -0.207 4.113 4.320 0.000 0.000 0.247 51 A C 2.183 179.870 177.584 0.171 0.000 0.630 51 A CA 3.084 55.221 52.037 0.166 0.000 1.174 51 A CB -2.194 16.981 19.000 0.292 0.000 1.222 51 A HN 2.578 nan 8.150 nan 0.000 0.676 52 S N -2.325 113.384 115.700 0.015 0.000 2.483 52 S HA 0.368 4.838 4.470 0.000 0.000 0.280 52 S C 0.394 174.903 174.600 -0.153 0.000 1.059 52 S CA 1.031 59.211 58.200 -0.033 0.000 1.359 52 S CB -0.570 62.627 63.200 -0.005 0.000 1.171 52 S HN 2.136 nan 8.310 nan 0.000 0.625 53 S N 3.081 118.589 115.700 -0.320 0.000 2.481 53 S HA 0.616 5.086 4.470 0.000 0.000 0.276 53 S C -0.098 174.117 174.600 -0.642 0.000 1.247 53 S CA -0.614 57.300 58.200 -0.477 0.000 1.053 53 S CB 0.139 62.989 63.200 -0.584 0.000 0.925 53 S HN 0.253 nan 8.310 nan 0.000 0.491 54 L N 2.707 123.766 121.223 -0.273 0.000 2.439 54 L HA 0.380 4.720 4.340 0.000 0.000 0.269 54 L C 0.632 177.529 176.870 0.044 0.000 1.179 54 L CA 0.163 54.933 54.840 -0.117 0.000 0.828 54 L CB 0.330 42.373 42.059 -0.026 0.000 1.106 54 L HN 0.783 nan 8.230 nan 0.000 0.467 55 Q N 0.981 120.871 119.800 0.149 0.000 2.382 55 Q HA 0.257 4.597 4.340 0.000 0.000 0.229 55 Q C -0.458 175.609 176.000 0.111 0.000 1.006 55 Q CA -0.069 55.888 55.803 0.257 0.000 0.916 55 Q CB 0.962 29.779 28.738 0.131 0.000 1.235 55 Q HN 0.644 nan 8.270 nan 0.000 0.512 56 S N 1.364 117.112 115.700 0.080 0.000 2.546 56 S HA 0.389 4.859 4.470 0.000 0.000 0.290 56 S C 0.251 174.857 174.600 0.009 0.000 1.290 56 S CA 0.546 58.769 58.200 0.037 0.000 1.069 56 S CB -0.294 62.917 63.200 0.017 0.000 0.846 56 S HN 1.095 nan 8.310 nan 0.000 0.495 57 G N 2.042 110.845 108.800 0.005 0.000 2.353 57 G HA2 -0.166 3.794 3.960 0.000 0.000 0.294 57 G HA3 -0.166 3.794 3.960 0.000 0.000 0.294 57 G C -0.397 174.485 174.900 -0.031 0.000 1.077 57 G CA -0.244 44.851 45.100 -0.009 0.000 1.098 57 G HN 0.766 nan 8.290 nan 0.000 0.511 58 V N 1.536 121.433 119.914 -0.029 0.000 2.482 58 V HA 0.410 4.530 4.120 0.000 0.000 0.295 58 V C -1.435 174.647 176.094 -0.020 0.000 1.026 58 V CA -1.657 60.601 62.300 -0.071 0.000 0.856 58 V CB 1.924 33.695 31.823 -0.086 0.000 1.001 58 V HN 0.336 nan 8.190 nan 0.000 0.424 59 P HA -0.099 nan 4.420 nan 0.000 0.265 59 P C 0.994 178.380 177.300 0.143 0.000 1.151 59 P CA 0.593 63.750 63.100 0.096 0.000 0.755 59 P CB 0.444 32.252 31.700 0.181 0.000 0.756 60 S N 2.819 118.577 115.700 0.096 0.000 2.595 60 S HA -0.128 4.342 4.470 0.000 0.000 0.235 60 S C 1.300 175.944 174.600 0.073 0.000 0.974 60 S CA 0.440 58.683 58.200 0.072 0.000 0.942 60 S CB -0.554 62.669 63.200 0.038 0.000 0.766 60 S HN 0.575 nan 8.310 nan 0.000 0.536 61 R N -0.634 119.939 120.500 0.121 0.000 2.156 61 R HA 0.272 4.612 4.340 0.000 0.000 0.207 61 R C -0.235 176.035 176.300 -0.050 0.000 1.040 61 R CA -0.105 56.003 56.100 0.014 0.000 1.013 61 R CB -0.469 29.807 30.300 -0.041 0.000 0.931 61 R HN 0.361 nan 8.270 nan 0.000 0.465 62 F N 2.785 122.707 119.950 -0.048 0.000 2.471 62 F HA 0.209 4.737 4.527 0.000 0.000 0.353 62 F C 0.614 176.362 175.800 -0.087 0.000 1.113 62 F CA 0.302 58.264 58.000 -0.064 0.000 1.262 62 F CB 1.244 40.232 39.000 -0.020 0.000 1.146 62 F HN 0.154 nan 8.300 nan 0.000 0.578 63 S N 0.942 116.636 115.700 -0.010 0.000 2.542 63 S HA 0.752 5.222 4.470 0.000 0.000 0.276 63 S C -0.759 173.762 174.600 -0.131 0.000 1.148 63 S CA -0.846 57.323 58.200 -0.052 0.000 0.886 63 S CB 1.187 64.350 63.200 -0.062 0.000 1.109 63 S HN 0.939 nan 8.310 nan 0.000 0.458 64 G N 0.564 109.313 108.800 -0.085 0.000 2.441 64 G HA2 0.813 4.773 3.960 0.000 0.000 0.334 64 G HA3 0.813 4.773 3.960 0.000 0.000 0.334 64 G C -0.457 174.447 174.900 0.007 0.000 1.161 64 G CA -0.350 44.714 45.100 -0.060 0.000 0.935 64 G HN 1.875 nan 8.290 nan 0.000 0.488 65 S N -1.233 114.513 115.700 0.077 0.000 2.595 65 S HA 0.828 5.298 4.470 0.000 0.000 0.270 65 S C -0.213 174.439 174.600 0.086 0.000 1.145 65 S CA 0.304 58.539 58.200 0.058 0.000 0.825 65 S CB 1.302 64.495 63.200 -0.012 0.000 1.107 65 S HN 2.726 nan 8.310 nan 0.000 0.461 66 G N 0.126 108.910 108.800 -0.027 0.000 2.692 66 G HA2 0.390 4.350 3.960 0.000 0.000 0.686 66 G HA3 0.390 4.350 3.960 0.000 0.000 0.686 66 G C -0.414 174.193 174.900 -0.488 0.000 1.243 66 G CA -0.091 44.862 45.100 -0.245 0.000 0.782 66 G HN 1.979 nan 8.290 nan 0.000 0.625 67 S N 0.113 115.419 115.700 -0.657 0.000 2.607 67 S HA 0.971 5.441 4.470 0.000 0.000 0.273 67 S C 1.116 175.437 174.600 -0.465 0.000 1.148 67 S CA 1.263 59.153 58.200 -0.516 0.000 0.833 67 S CB 1.291 64.463 63.200 -0.046 0.000 1.130 67 S HN 2.960 nan 8.310 nan 0.000 0.470 68 G N 1.776 110.579 108.800 0.004 0.000 5.064 68 G HA2 -0.276 3.684 3.960 0.000 0.000 0.277 68 G HA3 -0.276 3.684 3.960 0.000 0.000 0.277 68 G C 0.732 175.739 174.900 0.178 0.000 1.580 68 G CA 1.138 46.261 45.100 0.038 0.000 1.109 68 G HN 2.014 nan 8.290 nan 0.000 0.695 69 T N -2.999 111.555 114.554 0.000 0.000 3.186 69 T HA 0.410 4.760 4.350 0.000 0.000 0.292 69 T C -0.372 174.352 174.700 0.040 0.000 0.915 69 T CA 1.043 63.223 62.100 0.134 0.000 0.902 69 T CB 0.830 69.737 68.868 0.064 0.000 1.192 69 T HN 0.335 nan 8.240 nan 0.000 0.563 70 D N 1.775 122.005 120.400 -0.283 0.000 2.517 70 D HA 0.438 5.078 4.640 0.000 0.000 0.301 70 D C -1.024 175.087 176.300 -0.315 0.000 1.202 70 D CA -0.453 53.436 54.000 -0.185 0.000 0.910 70 D CB -0.091 40.620 40.800 -0.150 0.000 1.021 70 D HN 0.323 nan 8.370 nan 0.000 0.499 71 F N 0.627 120.661 119.950 0.139 0.000 2.379 71 F HA 0.469 4.996 4.527 0.000 0.000 0.332 71 F C 1.319 177.321 175.800 0.337 0.000 1.096 71 F CA -0.621 57.520 58.000 0.236 0.000 1.105 71 F CB 1.638 40.817 39.000 0.298 0.000 1.189 71 F HN -0.181 nan 8.300 nan 0.000 0.515 72 T N 3.729 118.507 114.554 0.372 0.000 2.937 72 T HA 0.520 4.870 4.350 0.000 0.000 0.297 72 T C -1.645 172.951 174.700 -0.173 0.000 0.991 72 T CA -0.712 61.483 62.100 0.158 0.000 0.990 72 T CB 0.763 69.650 68.868 0.032 0.000 0.991 72 T HN 0.542 nan 8.240 nan 0.000 0.440 73 L N 5.126 125.956 121.223 -0.656 0.000 2.257 73 L HA 0.698 5.038 4.340 0.000 0.000 0.290 73 L C -0.260 176.286 176.870 -0.540 0.000 1.044 73 L CA 0.340 54.605 54.840 -0.958 0.000 0.810 73 L CB 1.171 42.099 42.059 -1.884 0.000 1.193 73 L HN 0.749 nan 8.230 nan 0.000 0.425 74 T N 6.764 121.083 114.554 -0.392 0.000 2.779 74 T HA 0.555 4.905 4.350 0.000 0.000 0.280 74 T C -0.079 174.387 174.700 -0.390 0.000 0.987 74 T CA -0.075 61.825 62.100 -0.333 0.000 0.966 74 T CB 0.714 69.446 68.868 -0.226 0.000 0.933 74 T HN 0.438 nan 8.240 nan 0.000 0.442 75 I N 3.318 123.602 120.570 -0.477 0.000 2.337 75 I HA 0.154 4.324 4.170 0.000 0.000 0.285 75 I C 1.654 177.547 176.117 -0.374 0.000 1.041 75 I CA -0.431 60.509 61.300 -0.600 0.000 1.199 75 I CB 1.448 38.948 38.000 -0.833 0.000 1.370 75 I HN 0.751 nan 8.210 nan 0.000 0.470 76 S N 2.598 118.135 115.700 -0.272 0.000 2.440 76 S HA -0.081 4.389 4.470 0.000 0.000 0.238 76 S C 0.939 175.456 174.600 -0.139 0.000 1.010 76 S CA 0.676 58.773 58.200 -0.172 0.000 0.972 76 S CB -0.042 63.087 63.200 -0.119 0.000 0.774 76 S HN 0.563 nan 8.310 nan 0.000 0.501 77 S N 1.384 116.993 115.700 -0.152 0.000 2.777 77 S HA 0.332 4.802 4.470 0.000 0.000 0.140 77 S C -0.819 173.726 174.600 -0.092 0.000 1.233 77 S CA -0.722 57.421 58.200 -0.096 0.000 1.157 77 S CB 0.061 63.231 63.200 -0.050 0.000 1.600 77 S HN 0.286 nan 8.310 nan 0.000 0.432 78 L N 2.910 124.047 121.223 -0.145 0.000 2.951 78 L HA -0.087 4.253 4.340 0.000 0.000 0.293 78 L C 1.056 177.927 176.870 0.003 0.000 1.040 78 L CA 1.367 56.105 54.840 -0.169 0.000 1.005 78 L CB -0.978 40.957 42.059 -0.207 0.000 1.470 78 L HN 0.589 nan 8.230 nan 0.000 0.446 79 Q N 5.623 125.440 119.800 0.028 0.000 2.249 79 Q HA 0.248 4.588 4.340 0.000 0.000 0.226 79 Q C -1.221 174.916 176.000 0.228 0.000 0.983 79 Q CA -1.678 54.194 55.803 0.116 0.000 0.930 79 Q CB 0.614 29.417 28.738 0.108 0.000 1.193 79 Q HN 0.243 nan 8.270 nan 0.000 0.508 80 P HA -0.200 nan 4.420 nan 0.000 0.214 80 P C 0.777 178.293 177.300 0.359 0.000 1.163 80 P CA 1.531 64.816 63.100 0.309 0.000 0.889 80 P CB 0.126 31.916 31.700 0.150 0.000 0.790 81 E N -0.498 119.835 120.200 0.222 0.000 2.533 81 E HA -0.179 4.171 4.350 0.000 0.000 0.203 81 E C 0.432 177.166 176.600 0.224 0.000 1.101 81 E CA 1.038 57.556 56.400 0.198 0.000 0.894 81 E CB -1.080 28.699 29.700 0.131 0.000 0.843 81 E HN 0.282 nan 8.360 nan 0.000 0.552 82 D N -0.051 120.478 120.400 0.214 0.000 2.333 82 D HA 0.066 4.706 4.640 0.000 0.000 0.208 82 D C -0.392 175.935 176.300 0.045 0.000 0.984 82 D CA 0.143 54.228 54.000 0.141 0.000 0.873 82 D CB -0.129 40.615 40.800 -0.092 0.000 0.935 82 D HN 0.133 nan 8.370 nan 0.000 0.521 83 F N 0.768 120.837 119.950 0.197 0.000 2.471 83 F HA 0.506 5.033 4.527 0.000 0.000 0.365 83 F C 0.899 176.825 175.800 0.210 0.000 1.095 83 F CA -0.287 57.826 58.000 0.189 0.000 1.174 83 F CB 0.643 39.708 39.000 0.109 0.000 1.105 83 F HN -0.149 nan 8.300 nan 0.000 0.535 84 A N 1.639 124.692 122.820 0.388 0.000 3.287 84 A HA 0.682 5.003 4.320 0.000 0.000 0.299 84 A C -1.017 176.743 177.584 0.293 0.000 1.086 84 A CA -0.849 51.353 52.037 0.276 0.000 0.586 84 A CB 0.369 19.468 19.000 0.165 0.000 1.539 84 A HN 0.330 nan 8.150 nan 0.000 0.694 85 T N 1.148 115.788 114.554 0.143 0.000 2.771 85 T HA 0.603 4.953 4.350 0.000 0.000 0.281 85 T C -1.572 173.101 174.700 -0.045 0.000 0.982 85 T CA 0.315 62.446 62.100 0.051 0.000 0.978 85 T CB 0.223 69.015 68.868 -0.126 0.000 0.930 85 T HN 0.324 nan 8.240 nan 0.000 0.447 86 Y N 2.635 122.905 120.300 -0.050 0.000 2.353 86 Y HA 0.462 5.012 4.550 0.000 0.000 0.340 86 Y C -0.285 175.676 175.900 0.102 0.000 0.972 86 Y CA -1.282 56.912 58.100 0.157 0.000 1.157 86 Y CB 0.461 39.079 38.460 0.262 0.000 1.157 86 Y HN 0.574 nan 8.280 nan 0.000 0.495 87 Y N 1.713 122.235 120.300 0.371 0.000 2.420 87 Y HA 0.587 5.137 4.550 0.000 0.000 0.334 87 Y C 0.247 176.290 175.900 0.238 0.000 1.094 87 Y CA -1.304 56.967 58.100 0.284 0.000 1.126 87 Y CB 1.255 39.840 38.460 0.209 0.000 1.217 87 Y HN 0.627 nan 8.280 nan 0.000 0.462 88 c N 1.289 119.959 118.600 0.116 0.000 2.493 88 c HA 0.799 5.369 4.570 0.000 0.000 0.326 88 c C -0.715 173.230 174.090 -0.241 0.000 1.200 88 c CA -0.834 55.235 56.329 -0.434 0.000 1.739 88 c CB 1.197 43.107 42.510 -1.001 0.000 2.300 88 c HN 0.868 nan 8.230 nan 0.000 0.500 89 Q N 1.502 121.084 119.800 -0.363 0.000 2.359 89 Q HA 0.361 4.701 4.340 0.000 0.000 0.274 89 Q C -1.572 174.205 176.000 -0.372 0.000 1.074 89 Q CA -0.138 55.372 55.803 -0.487 0.000 0.810 89 Q CB 2.301 30.553 28.738 -0.810 0.000 1.342 89 Q HN 0.927 nan 8.270 nan 0.000 0.427 90 Q N 1.689 121.282 119.800 -0.345 0.000 2.256 90 Q HA 0.368 4.708 4.340 0.000 0.000 0.257 90 Q C -1.283 174.512 176.000 -0.342 0.000 0.936 90 Q CA -0.036 55.608 55.803 -0.265 0.000 0.903 90 Q CB 1.590 30.229 28.738 -0.166 0.000 1.263 90 Q HN 0.647 nan 8.270 nan 0.000 0.440 91 S N 4.347 119.848 115.700 -0.333 0.000 2.558 91 S HA 0.148 4.618 4.470 0.000 0.000 0.238 91 S C -0.443 173.878 174.600 -0.467 0.000 1.183 91 S CA -0.365 57.458 58.200 -0.628 0.000 1.185 91 S CB -0.069 62.881 63.200 -0.417 0.000 1.003 91 S HN 0.670 nan 8.310 nan 0.000 0.478 92 Y N 1.724 121.756 120.300 -0.447 0.000 2.331 92 Y HA 0.400 4.950 4.550 0.000 0.000 0.282 92 Y C 1.628 177.350 175.900 -0.297 0.000 1.140 92 Y CA 0.739 58.581 58.100 -0.431 0.000 1.198 92 Y CB -0.860 37.493 38.460 -0.179 0.000 1.159 92 Y HN 0.347 nan 8.280 nan 0.000 0.512 93 S N -0.471 115.069 115.700 -0.267 0.000 2.817 93 S HA -0.093 4.377 4.470 0.000 0.000 0.252 93 S C 0.894 175.407 174.600 -0.145 0.000 1.397 93 S CA 0.893 58.932 58.200 -0.268 0.000 0.986 93 S CB -0.236 62.910 63.200 -0.090 0.000 0.947 93 S HN 0.498 nan 8.310 nan 0.000 0.554 94 T N 0.254 114.771 114.554 -0.061 0.000 3.415 94 T HA 0.450 4.800 4.350 0.000 0.000 0.282 94 T C -0.884 173.818 174.700 0.002 0.000 1.007 94 T CA 0.122 62.219 62.100 -0.005 0.000 0.958 94 T CB -1.034 67.793 68.868 -0.069 0.000 1.171 94 T HN 0.821 nan 8.240 nan 0.000 0.500 95 S N 0.414 116.166 115.700 0.087 0.000 2.441 95 S HA 0.251 4.721 4.470 0.000 0.000 0.187 95 S C -0.782 173.895 174.600 0.127 0.000 0.917 95 S CA -0.836 57.382 58.200 0.031 0.000 1.078 95 S CB -0.849 62.351 63.200 0.001 0.000 1.379 95 S HN 0.576 nan 8.310 nan 0.000 0.399 96 H N 2.543 121.557 119.070 -0.094 0.000 3.191 96 H HA 0.166 4.722 4.556 0.000 0.000 0.261 96 H C 0.522 175.757 175.328 -0.155 0.000 1.013 96 H CA -0.039 55.925 56.048 -0.141 0.000 1.457 96 H CB 0.273 29.928 29.762 -0.178 0.000 1.535 96 H HN 0.500 nan 8.280 nan 0.000 0.518 97 T N 3.777 118.313 114.554 -0.029 0.000 2.899 97 T HA 0.140 4.490 4.350 0.000 0.000 0.295 97 T C 0.122 174.742 174.700 -0.135 0.000 1.033 97 T CA -0.111 61.976 62.100 -0.022 0.000 1.084 97 T CB 0.694 69.562 68.868 0.000 0.000 0.979 97 T HN 0.269 nan 8.240 nan 0.000 0.532 98 F N 0.207 120.130 119.950 -0.044 0.000 2.507 98 F HA 0.568 5.095 4.527 0.000 0.000 0.327 98 F C 1.077 176.863 175.800 -0.022 0.000 1.068 98 F CA -0.648 57.311 58.000 -0.068 0.000 0.965 98 F CB 1.370 40.309 39.000 -0.100 0.000 1.192 98 F HN 0.665 nan 8.300 nan 0.000 0.476 99 G N 1.489 110.448 108.800 0.266 0.000 2.503 99 G HA2 0.122 4.082 3.960 0.000 0.000 0.257 99 G HA3 0.122 4.082 3.960 0.000 0.000 0.257 99 G C 0.448 175.497 174.900 0.247 0.000 1.214 99 G CA -0.333 44.870 45.100 0.172 0.000 0.839 99 G HN 0.811 nan 8.290 nan 0.000 0.559 100 Q N 0.800 120.697 119.800 0.161 0.000 2.062 100 Q HA 0.066 4.407 4.340 0.000 0.000 0.209 100 Q C 1.059 177.159 176.000 0.166 0.000 0.996 100 Q CA 1.773 57.663 55.803 0.145 0.000 0.859 100 Q CB -0.283 28.512 28.738 0.094 0.000 0.920 100 Q HN 1.311 nan 8.270 nan 0.000 0.415 101 G N -1.825 107.029 108.800 0.091 0.000 2.348 101 G HA2 0.030 3.990 3.960 0.000 0.000 0.606 101 G HA3 0.030 3.990 3.960 0.000 0.000 0.606 101 G C -1.119 173.736 174.900 -0.075 0.000 1.466 101 G CA -0.312 44.702 45.100 -0.143 0.000 0.950 101 G HN 0.099 nan 8.290 nan 0.000 0.657 102 T N 1.110 115.610 114.554 -0.089 0.000 3.187 102 T HA 0.396 4.746 4.350 0.000 0.000 0.328 102 T C -0.083 174.659 174.700 0.070 0.000 0.951 102 T CA -0.610 61.509 62.100 0.033 0.000 1.049 102 T CB 1.144 70.073 68.868 0.103 0.000 1.015 102 T HN 0.717 nan 8.240 nan 0.000 0.461 103 K N 4.567 125.001 120.400 0.058 0.000 2.312 103 K HA 0.416 4.736 4.320 0.000 0.000 0.287 103 K C -0.456 176.233 176.600 0.149 0.000 1.062 103 K CA -0.518 55.838 56.287 0.116 0.000 0.934 103 K CB 0.548 33.108 32.500 0.099 0.000 1.027 103 K HN 0.509 nan 8.250 nan 0.000 0.478 104 L N 4.694 126.036 121.223 0.198 0.000 2.276 104 L HA 0.225 4.565 4.340 0.000 0.000 0.286 104 L C -0.203 176.899 176.870 0.386 0.000 1.061 104 L CA -0.179 54.769 54.840 0.180 0.000 0.807 104 L CB 0.972 43.023 42.059 -0.012 0.000 1.177 104 L HN 0.826 nan 8.230 nan 0.000 0.429 105 E N 4.417 124.858 120.200 0.401 0.000 2.359 105 E HA 0.482 4.832 4.350 0.000 0.000 0.266 105 E C -0.996 175.790 176.600 0.310 0.000 0.920 105 E CA -0.775 55.853 56.400 0.380 0.000 0.788 105 E CB 1.649 31.523 29.700 0.290 0.000 1.279 105 E HN 0.452 nan 8.360 nan 0.000 0.438 106 I N 1.720 122.270 120.570 -0.033 0.000 2.416 106 I HA 0.114 4.284 4.170 0.000 0.000 0.288 106 I C 0.501 176.599 176.117 -0.032 0.000 1.051 106 I CA -0.215 60.946 61.300 -0.233 0.000 1.375 106 I CB 0.773 38.473 38.000 -0.500 0.000 1.407 106 I HN 0.555 nan 8.210 nan 0.000 0.516 107 K N 7.695 128.075 120.400 -0.034 0.000 2.751 107 K HA 0.128 4.448 4.320 0.000 0.000 0.252 107 K C 0.422 176.874 176.600 -0.247 0.000 1.277 107 K CA -0.410 55.849 56.287 -0.047 0.000 1.226 107 K CB -0.004 32.522 32.500 0.043 0.000 1.658 107 K HN 0.545 nan 8.250 nan 0.000 0.303 108 R N -0.765 119.396 120.500 -0.565 0.000 2.584 108 R HA 0.240 4.580 4.340 0.000 0.000 0.253 108 R C -0.354 175.642 176.300 -0.507 0.000 1.251 108 R CA -0.624 55.171 56.100 -0.509 0.000 1.129 108 R CB -0.252 29.747 30.300 -0.501 0.000 1.239 108 R HN 0.077 nan 8.270 nan 0.000 0.595 109 T N -1.090 113.286 114.554 -0.297 0.000 2.832 109 T HA 0.204 4.554 4.350 0.000 0.000 0.296 109 T C 0.429 175.104 174.700 -0.042 0.000 0.968 109 T CA -0.932 61.084 62.100 -0.139 0.000 1.107 109 T CB 1.120 69.945 68.868 -0.072 0.000 0.916 109 T HN 0.322 nan 8.240 nan 0.000 0.517 110 V N 2.876 122.837 119.914 0.078 0.000 2.486 110 V HA 0.302 4.422 4.120 0.000 0.000 0.290 110 V C 0.754 176.908 176.094 0.099 0.000 0.991 110 V CA 0.490 62.898 62.300 0.180 0.000 1.142 110 V CB -0.936 30.945 31.823 0.096 0.000 0.926 110 V HN 1.171 nan 8.190 nan 0.000 0.472 111 A N 6.189 129.106 122.820 0.162 0.000 2.323 111 A HA 0.805 5.125 4.320 0.000 0.000 0.305 111 A C 0.273 177.931 177.584 0.124 0.000 1.275 111 A CA -0.129 51.978 52.037 0.117 0.000 0.804 111 A CB 0.945 20.030 19.000 0.143 0.000 1.152 111 A HN 1.265 nan 8.150 nan 0.000 0.487 112 A N 4.865 127.680 122.820 -0.008 0.000 2.498 112 A HA 0.565 4.885 4.320 0.000 0.000 0.239 112 A C -1.789 175.855 177.584 0.100 0.000 1.068 112 A CA -0.644 51.364 52.037 -0.048 0.000 0.766 112 A CB -0.337 18.609 19.000 -0.090 0.000 1.003 112 A HN 0.640 nan 8.150 nan 0.000 0.497 113 P HA 0.291 nan 4.420 nan 0.000 0.279 113 P C -0.640 176.624 177.300 -0.059 0.000 1.276 113 P CA -0.380 62.765 63.100 0.076 0.000 0.801 113 P CB 1.141 32.776 31.700 -0.107 0.000 1.127 114 S N -0.596 115.019 115.700 -0.142 0.000 2.594 114 S HA 0.400 4.870 4.470 0.000 0.000 0.322 114 S C -0.020 174.197 174.600 -0.638 0.000 1.085 114 S CA -0.757 57.271 58.200 -0.286 0.000 1.116 114 S CB 0.074 63.152 63.200 -0.204 0.000 0.979 114 S HN 0.198 nan 8.310 nan 0.000 0.465 115 V N 4.078 123.701 119.914 -0.485 0.000 2.775 115 V HA 0.478 4.598 4.120 0.000 0.000 0.299 115 V C -0.292 175.493 176.094 -0.514 0.000 1.062 115 V CA -0.156 61.857 62.300 -0.479 0.000 1.063 115 V CB 0.116 31.790 31.823 -0.248 0.000 0.994 115 V HN 0.875 nan 8.190 nan 0.000 0.483 116 F N 3.010 122.941 119.950 -0.032 0.000 2.588 116 F HA 0.655 5.182 4.527 0.000 0.000 0.314 116 F C -0.129 175.572 175.800 -0.166 0.000 1.069 116 F CA -0.891 57.028 58.000 -0.135 0.000 0.931 116 F CB 2.126 41.051 39.000 -0.125 0.000 1.260 116 F HN 0.208 nan 8.300 nan 0.000 0.465 117 I N 1.874 122.366 120.570 -0.131 0.000 2.582 117 I HA 0.413 4.583 4.170 0.000 0.000 0.292 117 I C -1.620 174.268 176.117 -0.382 0.000 1.066 117 I CA -0.683 60.589 61.300 -0.047 0.000 1.053 117 I CB 2.492 40.583 38.000 0.152 0.000 1.241 117 I HN 0.440 nan 8.210 nan 0.000 0.421 118 F N 7.146 127.205 119.950 0.180 0.000 2.553 118 F HA 0.428 4.955 4.527 0.000 0.000 0.335 118 F C -2.096 173.699 175.800 -0.007 0.000 1.148 118 F CA -1.921 56.108 58.000 0.048 0.000 0.963 118 F CB 1.603 40.639 39.000 0.060 0.000 1.217 118 F HN 0.186 nan 8.300 nan 0.000 0.441 119 P HA 0.214 nan 4.420 nan 0.000 0.275 119 P C -2.551 174.669 177.300 -0.133 0.000 1.266 119 P CA -1.105 61.796 63.100 -0.333 0.000 0.793 119 P CB 0.442 31.600 31.700 -0.904 0.000 1.074 120 P HA 0.059 nan 4.420 nan 0.000 0.288 120 P C -0.269 176.940 177.300 -0.152 0.000 1.291 120 P CA 0.011 62.977 63.100 -0.222 0.000 0.766 120 P CB 0.242 31.667 31.700 -0.459 0.000 1.242 121 S N -2.034 113.587 115.700 -0.131 0.000 2.600 121 S HA 0.313 4.783 4.470 0.000 0.000 0.300 121 S C 0.590 175.148 174.600 -0.070 0.000 1.087 121 S CA -0.645 57.505 58.200 -0.083 0.000 0.965 121 S CB 1.171 64.331 63.200 -0.066 0.000 1.089 121 S HN 0.263 nan 8.310 nan 0.000 0.496 122 D N 1.098 121.473 120.400 -0.041 0.000 2.144 122 D HA -0.079 4.561 4.640 0.000 0.000 0.199 122 D C 1.498 177.779 176.300 -0.032 0.000 0.984 122 D CA 1.499 55.484 54.000 -0.025 0.000 0.834 122 D CB -0.251 40.541 40.800 -0.012 0.000 0.955 122 D HN 0.650 nan 8.370 nan 0.000 0.465 123 E N 0.911 121.089 120.200 -0.037 0.000 2.037 123 E HA -0.252 4.098 4.350 0.000 0.000 0.214 123 E C 1.983 178.556 176.600 -0.044 0.000 1.041 123 E CA 1.349 57.727 56.400 -0.037 0.000 0.872 123 E CB -0.528 29.148 29.700 -0.040 0.000 0.785 123 E HN 0.346 nan 8.360 nan 0.000 0.476 124 Q N 0.184 119.947 119.800 -0.061 0.000 2.045 124 Q HA -0.198 4.142 4.340 0.000 0.000 0.206 124 Q C 2.307 178.263 176.000 -0.073 0.000 0.991 124 Q CA 1.621 57.381 55.803 -0.072 0.000 0.851 124 Q CB -0.365 28.314 28.738 -0.098 0.000 0.911 124 Q HN 0.299 nan 8.270 nan 0.000 0.418 125 L N 0.545 121.717 121.223 -0.086 0.000 2.211 125 L HA -0.240 4.100 4.340 0.000 0.000 0.216 125 L C 1.904 178.755 176.870 -0.033 0.000 1.092 125 L CA 1.199 55.999 54.840 -0.067 0.000 0.767 125 L CB -0.252 41.781 42.059 -0.044 0.000 0.894 125 L HN 0.112 nan 8.230 nan 0.000 0.437 126 K N -1.046 119.337 120.400 -0.029 0.000 2.551 126 K HA -0.020 4.301 4.320 0.000 0.000 0.192 126 K C 1.807 178.396 176.600 -0.020 0.000 1.027 126 K CA 0.374 56.650 56.287 -0.018 0.000 1.059 126 K CB -0.000 32.490 32.500 -0.016 0.000 0.831 126 K HN 0.042 nan 8.250 nan 0.000 0.508 127 S N -1.548 114.135 115.700 -0.028 0.000 2.512 127 S HA 0.197 4.667 4.470 0.000 0.000 0.216 127 S C 1.124 175.710 174.600 -0.022 0.000 1.006 127 S CA 0.554 58.739 58.200 -0.026 0.000 0.915 127 S CB 0.259 63.438 63.200 -0.034 0.000 0.824 127 S HN 0.424 nan 8.310 nan 0.000 0.497 128 G N 0.986 109.774 108.800 -0.021 0.000 2.157 128 G HA2 -0.189 3.771 3.960 0.000 0.000 0.239 128 G HA3 -0.189 3.771 3.960 0.000 0.000 0.239 128 G C 0.129 175.016 174.900 -0.021 0.000 0.982 128 G CA 0.307 45.399 45.100 -0.013 0.000 0.650 128 G HN 1.126 nan 8.290 nan 0.000 0.527 129 T N -2.546 111.983 114.554 -0.042 0.000 2.900 129 T HA 0.917 5.267 4.350 0.000 0.000 0.303 129 T C -0.582 174.051 174.700 -0.112 0.000 1.142 129 T CA 0.076 62.139 62.100 -0.061 0.000 1.007 129 T CB 2.401 71.237 68.868 -0.053 0.000 1.156 129 T HN 1.912 nan 8.240 nan 0.000 0.490 130 A N 1.328 124.052 122.820 -0.160 0.000 2.442 130 A HA 0.714 5.034 4.320 0.000 0.000 0.284 130 A C -0.367 177.051 177.584 -0.275 0.000 1.058 130 A CA -0.745 51.125 52.037 -0.278 0.000 0.738 130 A CB 1.430 20.122 19.000 -0.514 0.000 1.242 130 A HN 0.735 nan 8.150 nan 0.000 0.421 131 S N 0.823 116.394 115.700 -0.216 0.000 2.480 131 S HA 0.565 5.035 4.470 0.000 0.000 0.286 131 S C -0.209 174.293 174.600 -0.163 0.000 1.180 131 S CA -0.357 57.740 58.200 -0.172 0.000 1.075 131 S CB 1.176 64.316 63.200 -0.101 0.000 0.996 131 S HN 0.673 nan 8.310 nan 0.000 0.487 132 V N 4.859 124.672 119.914 -0.168 0.000 2.357 132 V HA 0.379 4.499 4.120 0.000 0.000 0.284 132 V C -0.278 175.894 176.094 0.129 0.000 1.018 132 V CA -0.665 61.613 62.300 -0.037 0.000 0.841 132 V CB 1.465 33.209 31.823 -0.131 0.000 0.991 132 V HN 0.657 nan 8.190 nan 0.000 0.437 133 V N 4.094 124.181 119.914 0.290 0.000 2.439 133 V HA 0.413 4.534 4.120 0.000 0.000 0.282 133 V C 0.114 176.547 176.094 0.564 0.000 1.039 133 V CA -0.426 62.111 62.300 0.395 0.000 0.913 133 V CB 1.600 33.593 31.823 0.283 0.000 0.983 133 V HN 0.973 nan 8.190 nan 0.000 0.460 134 c N 6.608 125.525 118.600 0.528 0.000 2.456 134 c HA 0.853 5.423 4.570 0.000 0.000 0.325 134 c C -0.679 173.578 174.090 0.278 0.000 1.217 134 c CA -0.569 55.967 56.329 0.345 0.000 1.687 134 c CB 0.847 43.434 42.510 0.128 0.000 2.270 134 c HN 0.864 nan 8.230 nan 0.000 0.499 135 L N 6.522 127.887 121.223 0.237 0.000 2.404 135 L HA 0.669 5.009 4.340 0.000 0.000 0.272 135 L C -1.379 175.497 176.870 0.010 0.000 0.980 135 L CA -0.158 54.808 54.840 0.210 0.000 0.836 135 L CB 1.363 43.675 42.059 0.421 0.000 1.238 135 L HN 0.547 nan 8.230 nan 0.000 0.408 136 L N 4.816 126.026 121.223 -0.022 0.000 2.397 136 L HA 0.461 4.801 4.340 0.000 0.000 0.263 136 L C 0.337 177.252 176.870 0.076 0.000 1.136 136 L CA -0.031 54.713 54.840 -0.160 0.000 1.019 136 L CB -0.348 41.466 42.059 -0.408 0.000 1.352 136 L HN 0.594 nan 8.230 nan 0.000 0.420 137 N N 1.907 120.629 118.700 0.036 0.000 2.479 137 N HA 0.025 4.765 4.740 0.000 0.000 0.257 137 N C 0.076 175.768 175.510 0.304 0.000 1.232 137 N CA 0.261 53.422 53.050 0.185 0.000 0.920 137 N CB 0.117 38.669 38.487 0.108 0.000 1.105 137 N HN 0.496 nan 8.380 nan 0.000 0.444 138 N N 0.960 119.820 118.700 0.266 0.000 2.724 138 N HA -0.252 4.488 4.740 0.000 0.000 0.293 138 N C -1.333 174.352 175.510 0.292 0.000 1.090 138 N CA 0.479 53.647 53.050 0.196 0.000 0.793 138 N CB -1.243 37.325 38.487 0.135 0.000 0.958 138 N HN 0.387 nan 8.380 nan 0.000 0.575 139 F N -0.443 119.617 119.950 0.184 0.000 2.613 139 F HA 0.800 5.327 4.527 0.000 0.000 0.314 139 F C -0.966 175.062 175.800 0.380 0.000 1.075 139 F CA -1.451 56.700 58.000 0.252 0.000 0.945 139 F CB 1.249 40.402 39.000 0.255 0.000 1.310 139 F HN 0.036 nan 8.300 nan 0.000 0.467 140 Y N 2.774 123.302 120.300 0.380 0.000 2.519 140 Y HA 0.589 5.139 4.550 0.000 0.000 0.336 140 Y C -2.820 173.289 175.900 0.348 0.000 1.089 140 Y CA -2.494 55.782 58.100 0.293 0.000 1.025 140 Y CB 2.404 40.975 38.460 0.186 0.000 1.318 140 Y HN 0.551 nan 8.280 nan 0.000 0.452 141 P HA -0.021 nan 4.420 nan 0.000 0.282 141 P C 0.117 177.031 177.300 -0.643 0.000 1.273 141 P CA 0.350 62.876 63.100 -0.957 0.000 0.809 141 P CB 0.864 32.344 31.700 -0.365 0.000 1.246 142 R N -0.758 119.249 120.500 -0.823 0.000 2.246 142 R HA 0.015 4.355 4.340 0.000 0.000 0.199 142 R C 0.103 176.186 176.300 -0.361 0.000 0.984 142 R CA 0.388 55.915 56.100 -0.955 0.000 1.015 142 R CB 0.055 29.643 30.300 -1.187 0.000 0.930 142 R HN 0.412 nan 8.270 nan 0.000 0.475 143 E N 0.441 120.485 120.200 -0.260 0.000 2.338 143 E HA 0.379 4.729 4.350 0.000 0.000 0.272 143 E C -1.080 175.334 176.600 -0.310 0.000 1.029 143 E CA 0.207 56.491 56.400 -0.193 0.000 0.872 143 E CB 1.649 31.268 29.700 -0.135 0.000 1.015 143 E HN 0.325 nan 8.360 nan 0.000 0.417 144 A N 2.983 125.638 122.820 -0.275 0.000 2.532 144 A HA 0.431 4.751 4.320 0.000 0.000 0.296 144 A C -1.222 176.222 177.584 -0.233 0.000 1.058 144 A CA -0.875 50.917 52.037 -0.407 0.000 0.729 144 A CB 1.112 19.715 19.000 -0.661 0.000 1.285 144 A HN 0.421 nan 8.150 nan 0.000 0.396 145 K N 2.523 122.805 120.400 -0.197 0.000 2.235 145 K HA 0.691 5.011 4.320 0.000 0.000 0.266 145 K C -1.200 175.307 176.600 -0.154 0.000 0.980 145 K CA -0.371 55.837 56.287 -0.133 0.000 0.849 145 K CB 1.404 33.848 32.500 -0.093 0.000 1.098 145 K HN 0.497 nan 8.250 nan 0.000 0.445 146 V N 3.102 122.934 119.914 -0.136 0.000 2.667 146 V HA 0.370 4.490 4.120 0.000 0.000 0.308 146 V C -0.746 175.257 176.094 -0.153 0.000 1.048 146 V CA -0.758 61.430 62.300 -0.187 0.000 0.928 146 V CB 1.634 33.338 31.823 -0.198 0.000 1.004 146 V HN 0.827 nan 8.190 nan 0.000 0.444 147 Q N 1.852 121.517 119.800 -0.226 0.000 2.289 147 Q HA 0.449 4.789 4.340 0.000 0.000 0.270 147 Q C -2.095 173.783 176.000 -0.203 0.000 1.038 147 Q CA -0.318 55.410 55.803 -0.124 0.000 0.812 147 Q CB 1.688 30.378 28.738 -0.080 0.000 1.300 147 Q HN 0.653 nan 8.270 nan 0.000 0.427 148 W N 3.106 124.411 121.300 0.009 0.000 2.469 148 W HA 0.591 5.251 4.660 0.000 0.000 0.320 148 W C -0.271 176.246 176.519 -0.003 0.000 1.086 148 W CA -0.524 56.835 57.345 0.023 0.000 1.211 148 W CB 1.649 31.142 29.460 0.056 0.000 1.298 148 W HN 0.396 nan 8.180 nan 0.000 0.525 149 K N 2.360 122.916 120.400 0.259 0.000 2.502 149 K HA 0.456 4.777 4.320 0.000 0.000 0.254 149 K C -1.182 175.445 176.600 0.044 0.000 0.947 149 K CA -0.657 55.686 56.287 0.093 0.000 0.834 149 K CB 1.753 34.258 32.500 0.007 0.000 1.112 149 K HN 0.197 nan 8.250 nan 0.000 0.427 150 V N 4.268 124.141 119.914 -0.068 0.000 2.204 150 V HA 0.163 4.283 4.120 0.000 0.000 0.264 150 V C -0.941 174.939 176.094 -0.356 0.000 1.106 150 V CA -0.797 61.331 62.300 -0.286 0.000 0.947 150 V CB 0.140 31.795 31.823 -0.279 0.000 1.164 150 V HN 0.904 nan 8.190 nan 0.000 0.461 151 D N 3.702 123.942 120.400 -0.268 0.000 4.248 151 D HA -0.153 4.487 4.640 0.000 0.000 0.248 151 D C 0.795 177.001 176.300 -0.157 0.000 1.056 151 D CA 0.617 54.488 54.000 -0.215 0.000 1.191 151 D CB -0.883 39.764 40.800 -0.254 0.000 0.870 151 D HN 0.675 nan 8.370 nan 0.000 0.410 152 N N -2.179 116.456 118.700 -0.109 0.000 2.848 152 N HA -0.273 4.467 4.740 0.000 0.000 0.236 152 N C 0.291 175.756 175.510 -0.076 0.000 0.951 152 N CA 2.024 55.026 53.050 -0.080 0.000 1.021 152 N CB -0.944 37.499 38.487 -0.073 0.000 1.090 152 N HN 0.790 nan 8.380 nan 0.000 0.611 153 A N 0.687 123.446 122.820 -0.101 0.000 2.276 153 A HA 0.539 4.859 4.320 0.000 0.000 0.300 153 A C 0.162 177.720 177.584 -0.044 0.000 1.235 153 A CA -0.455 51.532 52.037 -0.084 0.000 0.867 153 A CB 0.507 19.428 19.000 -0.132 0.000 1.137 153 A HN 0.131 nan 8.150 nan 0.000 0.527 154 L N 2.249 123.462 121.223 -0.016 0.000 2.395 154 L HA 0.303 4.643 4.340 0.000 0.000 0.269 154 L C 0.571 177.466 176.870 0.041 0.000 1.133 154 L CA 0.298 55.150 54.840 0.020 0.000 0.812 154 L CB 0.785 42.853 42.059 0.014 0.000 1.125 154 L HN 0.718 nan 8.230 nan 0.000 0.452 155 Q N 1.028 120.887 119.800 0.098 0.000 2.427 155 Q HA 0.689 5.029 4.340 0.000 0.000 0.232 155 Q C -0.660 175.405 176.000 0.108 0.000 1.018 155 Q CA -0.568 55.300 55.803 0.107 0.000 0.965 155 Q CB 2.007 30.842 28.738 0.162 0.000 1.232 155 Q HN 0.590 nan 8.270 nan 0.000 0.510 156 S N -2.191 113.565 115.700 0.094 0.000 2.744 156 S HA 0.395 4.865 4.470 0.000 0.000 0.310 156 S C -0.115 174.519 174.600 0.057 0.000 0.896 156 S CA 0.825 59.074 58.200 0.082 0.000 0.807 156 S CB -0.021 63.214 63.200 0.058 0.000 1.007 156 S HN 1.098 nan 8.310 nan 0.000 0.483 157 G N 3.535 112.369 108.800 0.056 0.000 2.159 157 G HA2 -0.252 3.708 3.960 0.000 0.000 0.256 157 G HA3 -0.252 3.708 3.960 0.000 0.000 0.256 157 G C -0.018 174.897 174.900 0.026 0.000 0.977 157 G CA 0.758 45.880 45.100 0.037 0.000 0.652 157 G HN 1.534 nan 8.290 nan 0.000 0.531 158 N N -0.178 118.534 118.700 0.021 0.000 2.241 158 N HA 0.386 5.126 4.740 0.000 0.000 0.238 158 N C 0.092 175.576 175.510 -0.044 0.000 1.244 158 N CA 0.450 53.494 53.050 -0.011 0.000 0.880 158 N CB 0.469 38.946 38.487 -0.016 0.000 1.179 158 N HN 0.909 nan 8.380 nan 0.000 0.513 159 S N -0.297 115.405 115.700 0.003 0.000 2.540 159 S HA 0.532 5.002 4.470 0.000 0.000 0.275 159 S C -1.375 173.268 174.600 0.072 0.000 1.123 159 S CA -0.877 57.338 58.200 0.024 0.000 0.907 159 S CB 2.211 65.473 63.200 0.103 0.000 1.081 159 S HN 0.073 nan 8.310 nan 0.000 0.476 160 Q N 1.944 121.790 119.800 0.076 0.000 2.325 160 Q HA 0.379 4.719 4.340 0.000 0.000 0.270 160 Q C -0.974 175.086 176.000 0.100 0.000 1.020 160 Q CA -0.444 55.404 55.803 0.075 0.000 0.785 160 Q CB 2.266 31.032 28.738 0.047 0.000 1.259 160 Q HN 0.928 nan 8.270 nan 0.000 0.452 161 E N 0.755 121.013 120.200 0.096 0.000 2.175 161 E HA 0.570 4.920 4.350 0.000 0.000 0.278 161 E C -1.000 175.649 176.600 0.082 0.000 0.969 161 E CA -0.644 55.816 56.400 0.100 0.000 0.796 161 E CB 1.866 31.622 29.700 0.093 0.000 1.104 161 E HN 0.319 nan 8.360 nan 0.000 0.395 162 S N 2.622 118.376 115.700 0.090 0.000 2.513 162 S HA 0.534 5.005 4.470 0.000 0.000 0.299 162 S C -0.643 174.016 174.600 0.098 0.000 1.087 162 S CA -0.617 57.632 58.200 0.081 0.000 1.012 162 S CB 1.314 64.557 63.200 0.073 0.000 1.044 162 S HN 0.452 nan 8.310 nan 0.000 0.485 163 V N 2.450 122.418 119.914 0.091 0.000 2.994 163 V HA 0.580 4.701 4.120 0.000 0.000 0.318 163 V C 0.440 176.599 176.094 0.110 0.000 1.085 163 V CA -0.872 61.495 62.300 0.112 0.000 0.998 163 V CB 1.870 33.754 31.823 0.100 0.000 1.063 163 V HN 0.861 nan 8.190 nan 0.000 0.447 164 T N 1.803 116.434 114.554 0.129 0.000 2.799 164 T HA 0.237 4.587 4.350 0.000 0.000 0.286 164 T C -0.125 174.628 174.700 0.089 0.000 0.973 164 T CA -0.200 61.952 62.100 0.087 0.000 1.035 164 T CB 0.617 69.516 68.868 0.052 0.000 0.932 164 T HN 0.639 nan 8.240 nan 0.000 0.469 165 E N 2.870 123.092 120.200 0.036 0.000 2.351 165 E HA 0.007 4.357 4.350 0.000 0.000 0.266 165 E C 0.285 176.808 176.600 -0.129 0.000 1.031 165 E CA -0.055 56.353 56.400 0.013 0.000 0.911 165 E CB 0.562 30.273 29.700 0.018 0.000 0.986 165 E HN 0.605 nan 8.360 nan 0.000 0.446 166 Q N 2.855 122.479 119.800 -0.293 0.000 3.383 166 Q HA -0.228 4.112 4.340 0.000 0.000 0.396 166 Q C -0.133 175.659 176.000 -0.347 0.000 1.054 166 Q CA 0.651 56.075 55.803 -0.631 0.000 1.234 166 Q CB 0.336 28.766 28.738 -0.514 0.000 1.085 166 Q HN 0.335 nan 8.270 nan 0.000 0.473 167 D N 2.381 122.573 120.400 -0.347 0.000 2.434 167 D HA -0.050 4.590 4.640 0.000 0.000 0.252 167 D C 0.767 176.973 176.300 -0.158 0.000 1.185 167 D CA 0.685 54.571 54.000 -0.191 0.000 0.886 167 D CB 0.885 41.594 40.800 -0.151 0.000 1.148 167 D HN 0.719 nan 8.370 nan 0.000 0.483 168 S N 4.186 119.823 115.700 -0.105 0.000 2.365 168 S HA -0.294 4.176 4.470 0.000 0.000 0.225 168 S C 1.658 176.211 174.600 -0.079 0.000 1.039 168 S CA 1.577 59.728 58.200 -0.081 0.000 1.033 168 S CB -0.270 62.904 63.200 -0.044 0.000 0.887 168 S HN 0.726 nan 8.310 nan 0.000 0.447 169 K N 1.737 122.097 120.400 -0.066 0.000 2.314 169 K HA 0.039 4.359 4.320 0.000 0.000 0.198 169 K C 0.994 177.554 176.600 -0.067 0.000 1.045 169 K CA 1.207 57.460 56.287 -0.056 0.000 0.988 169 K CB -0.085 32.394 32.500 -0.035 0.000 0.783 169 K HN 0.635 nan 8.250 nan 0.000 0.484 170 D N -0.357 119.993 120.400 -0.083 0.000 2.539 170 D HA 0.048 4.688 4.640 0.000 0.000 0.232 170 D C -0.467 175.762 176.300 -0.118 0.000 1.256 170 D CA -0.177 53.773 54.000 -0.083 0.000 0.810 170 D CB 0.486 41.256 40.800 -0.050 0.000 1.090 170 D HN 0.045 nan 8.370 nan 0.000 0.519 171 S N 0.354 115.956 115.700 -0.164 0.000 3.533 171 S HA -0.175 4.295 4.470 0.000 0.000 0.347 171 S C 0.496 174.986 174.600 -0.184 0.000 1.101 171 S CA 1.286 59.358 58.200 -0.213 0.000 1.009 171 S CB -2.215 60.846 63.200 -0.232 0.000 0.916 171 S HN 0.855 nan 8.310 nan 0.000 0.496 172 T N -1.713 112.714 114.554 -0.212 0.000 2.927 172 T HA 0.800 5.150 4.350 0.000 0.000 0.286 172 T C -0.571 173.877 174.700 -0.420 0.000 1.040 172 T CA -0.750 61.260 62.100 -0.150 0.000 1.010 172 T CB 1.401 70.259 68.868 -0.017 0.000 1.177 172 T HN 0.195 nan 8.240 nan 0.000 0.546 173 Y N -0.769 119.309 120.300 -0.370 0.000 2.545 173 Y HA 0.670 5.221 4.550 0.000 0.000 0.348 173 Y C 0.435 175.984 175.900 -0.584 0.000 1.002 173 Y CA -1.035 56.763 58.100 -0.503 0.000 1.039 173 Y CB 2.731 40.767 38.460 -0.708 0.000 1.271 173 Y HN 0.766 nan 8.280 nan 0.000 0.467 174 S N 2.014 117.696 115.700 -0.030 0.000 2.715 174 S HA 0.801 5.271 4.470 0.000 0.000 0.307 174 S C -1.584 173.205 174.600 0.314 0.000 1.119 174 S CA -0.860 57.465 58.200 0.207 0.000 0.937 174 S CB 2.029 65.325 63.200 0.161 0.000 1.150 174 S HN 0.589 nan 8.310 nan 0.000 0.521 175 L N 1.408 122.845 121.223 0.357 0.000 2.612 175 L HA 0.554 4.894 4.340 0.000 0.000 0.256 175 L C -1.599 175.387 176.870 0.194 0.000 0.949 175 L CA -0.288 54.712 54.840 0.268 0.000 0.867 175 L CB 2.000 44.251 42.059 0.320 0.000 1.417 175 L HN 0.806 nan 8.230 nan 0.000 0.414 176 S N 1.707 117.504 115.700 0.161 0.000 2.664 176 S HA 0.439 4.909 4.470 0.000 0.000 0.262 176 S C -0.625 174.075 174.600 0.167 0.000 1.229 176 S CA -0.494 57.805 58.200 0.165 0.000 1.151 176 S CB 1.486 64.772 63.200 0.142 0.000 1.054 176 S HN 0.573 nan 8.310 nan 0.000 0.483 177 S N 2.347 118.165 115.700 0.197 0.000 2.584 177 S HA 0.665 5.135 4.470 0.000 0.000 0.273 177 S C -0.280 174.516 174.600 0.327 0.000 1.311 177 S CA -0.042 58.309 58.200 0.252 0.000 1.034 177 S CB 0.679 64.049 63.200 0.282 0.000 0.939 177 S HN 0.799 nan 8.310 nan 0.000 0.513 178 T N 4.718 119.431 114.554 0.264 0.000 2.937 178 T HA 0.387 4.737 4.350 0.000 0.000 0.297 178 T C -1.386 173.309 174.700 -0.008 0.000 0.991 178 T CA -0.477 61.717 62.100 0.156 0.000 0.990 178 T CB 1.132 70.048 68.868 0.079 0.000 0.991 178 T HN 0.450 nan 8.240 nan 0.000 0.440 179 L N 3.554 124.619 121.223 -0.263 0.000 2.295 179 L HA 0.757 5.097 4.340 0.000 0.000 0.285 179 L C -0.284 176.399 176.870 -0.312 0.000 1.035 179 L CA 0.125 54.644 54.840 -0.536 0.000 0.806 179 L CB 1.176 42.421 42.059 -1.356 0.000 1.214 179 L HN 0.606 nan 8.230 nan 0.000 0.426 180 T N 5.839 120.269 114.554 -0.207 0.000 2.848 180 T HA 0.822 5.172 4.350 0.000 0.000 0.285 180 T C -1.226 173.420 174.700 -0.091 0.000 0.995 180 T CA -0.271 61.747 62.100 -0.137 0.000 0.970 180 T CB 1.176 69.992 68.868 -0.087 0.000 0.976 180 T HN 0.380 nan 8.240 nan 0.000 0.441 181 L N 1.986 123.167 121.223 -0.070 0.000 2.506 181 L HA 0.599 4.939 4.340 0.000 0.000 0.257 181 L C 0.310 177.176 176.870 -0.006 0.000 0.964 181 L CA -1.071 53.769 54.840 -0.000 0.000 0.836 181 L CB 1.474 43.585 42.059 0.086 0.000 1.384 181 L HN 0.652 nan 8.230 nan 0.000 0.410 182 S N 0.032 115.741 115.700 0.016 0.000 2.572 182 S HA 0.197 4.667 4.470 0.000 0.000 0.279 182 S C 1.058 175.685 174.600 0.045 0.000 1.341 182 S CA -0.099 58.107 58.200 0.010 0.000 1.043 182 S CB 0.881 64.088 63.200 0.013 0.000 0.887 182 S HN 0.816 nan 8.310 nan 0.000 0.516 183 K N 2.311 122.729 120.400 0.030 0.000 2.089 183 K HA -0.252 4.068 4.320 0.000 0.000 0.210 183 K C 2.110 178.776 176.600 0.110 0.000 1.048 183 K CA 1.626 57.965 56.287 0.087 0.000 0.926 183 K CB -1.025 31.503 32.500 0.046 0.000 0.714 183 K HN 0.815 nan 8.250 nan 0.000 0.448 184 A N 1.849 124.700 122.820 0.052 0.000 1.859 184 A HA -0.288 4.032 4.320 0.000 0.000 0.218 184 A C 1.731 179.321 177.584 0.010 0.000 1.242 184 A CA 2.544 54.597 52.037 0.027 0.000 0.661 184 A CB -1.218 17.791 19.000 0.014 0.000 0.842 184 A HN 0.584 nan 8.150 nan 0.000 0.455 185 D N -2.552 117.854 120.400 0.010 0.000 2.264 185 D HA -0.073 4.567 4.640 0.000 0.000 0.208 185 D C 1.588 177.835 176.300 -0.088 0.000 0.966 185 D CA 1.183 55.153 54.000 -0.049 0.000 0.864 185 D CB -0.195 40.613 40.800 0.014 0.000 0.933 185 D HN 0.596 nan 8.370 nan 0.000 0.499 186 Y N 1.887 122.154 120.300 -0.054 0.000 2.049 186 Y HA -0.190 4.360 4.550 0.000 0.000 0.277 186 Y C 1.609 177.526 175.900 0.028 0.000 1.143 186 Y CA 1.557 59.681 58.100 0.040 0.000 1.115 186 Y CB -0.341 38.118 38.460 -0.001 0.000 0.975 186 Y HN -0.081 nan 8.280 nan 0.000 0.487 187 E N 0.181 120.339 120.200 -0.070 0.000 2.533 187 E HA -0.156 4.194 4.350 0.000 0.000 0.203 187 E C 1.635 178.109 176.600 -0.210 0.000 1.101 187 E CA 0.288 56.587 56.400 -0.168 0.000 0.894 187 E CB -0.107 29.586 29.700 -0.011 0.000 0.843 187 E HN 0.497 nan 8.360 nan 0.000 0.552 188 K N -0.039 120.141 120.400 -0.367 0.000 2.418 188 K HA -0.005 4.315 4.320 0.000 0.000 0.195 188 K C 0.262 176.607 176.600 -0.426 0.000 1.035 188 K CA 0.495 56.517 56.287 -0.442 0.000 1.003 188 K CB 0.308 32.444 32.500 -0.607 0.000 0.793 188 K HN 0.139 nan 8.250 nan 0.000 0.494 189 H N -1.182 117.799 119.070 -0.149 0.000 2.855 189 H HA 0.222 4.778 4.556 0.000 0.000 0.363 189 H C 0.164 175.316 175.328 -0.293 0.000 1.185 189 H CA -0.644 55.251 56.048 -0.255 0.000 1.174 189 H CB 1.735 31.256 29.762 -0.402 0.000 1.857 189 H HN -0.228 nan 8.280 nan 0.000 0.565 190 K N 0.119 120.420 120.400 -0.166 0.000 2.436 190 K HA 0.271 4.591 4.320 0.000 0.000 0.198 190 K C -0.550 175.931 176.600 -0.197 0.000 1.174 190 K CA 0.288 56.492 56.287 -0.137 0.000 0.951 190 K CB 1.114 33.575 32.500 -0.065 0.000 1.040 190 K HN 0.179 nan 8.250 nan 0.000 0.536 191 V N 2.381 122.091 119.914 -0.340 0.000 2.409 191 V HA 0.342 4.462 4.120 0.000 0.000 0.291 191 V C -1.510 174.259 176.094 -0.542 0.000 1.020 191 V CA -0.723 61.382 62.300 -0.326 0.000 0.848 191 V CB 1.145 32.861 31.823 -0.178 0.000 0.990 191 V HN 0.089 nan 8.190 nan 0.000 0.430 192 Y N 3.158 123.222 120.300 -0.393 0.000 2.335 192 Y HA 0.775 5.325 4.550 0.000 0.000 0.338 192 Y C 0.338 176.167 175.900 -0.119 0.000 0.977 192 Y CA -0.542 57.394 58.100 -0.273 0.000 1.114 192 Y CB 2.124 40.247 38.460 -0.561 0.000 1.182 192 Y HN 0.686 nan 8.280 nan 0.000 0.463 193 A N 2.160 125.105 122.820 0.208 0.000 2.437 193 A HA 0.642 4.962 4.320 0.000 0.000 0.293 193 A C -1.066 176.458 177.584 -0.099 0.000 1.038 193 A CA -0.827 51.254 52.037 0.073 0.000 0.708 193 A CB 0.033 19.027 19.000 -0.010 0.000 1.251 193 A HN 0.908 nan 8.150 nan 0.000 0.409 194 c N 1.289 119.630 118.600 -0.430 0.000 2.329 194 c HA 0.849 5.420 4.570 0.000 0.000 0.329 194 c C -0.111 173.722 174.090 -0.427 0.000 1.275 194 c CA -0.671 55.160 56.329 -0.830 0.000 1.726 194 c CB 0.417 41.995 42.510 -1.553 0.000 2.291 194 c HN 0.939 nan 8.230 nan 0.000 0.514 195 E N 2.364 122.356 120.200 -0.347 0.000 2.176 195 E HA 0.608 4.958 4.350 0.000 0.000 0.267 195 E C -1.443 175.027 176.600 -0.216 0.000 0.893 195 E CA -0.430 55.838 56.400 -0.221 0.000 0.761 195 E CB 1.746 31.355 29.700 -0.151 0.000 1.133 195 E HN 0.700 nan 8.360 nan 0.000 0.409 196 V N 3.979 123.778 119.914 -0.192 0.000 2.435 196 V HA 0.362 4.482 4.120 0.000 0.000 0.290 196 V C 0.055 176.069 176.094 -0.134 0.000 1.030 196 V CA -0.514 61.673 62.300 -0.189 0.000 0.881 196 V CB 1.654 33.339 31.823 -0.230 0.000 0.983 196 V HN 0.846 nan 8.190 nan 0.000 0.445 197 T N 1.581 116.063 114.554 -0.120 0.000 2.807 197 T HA 0.707 5.057 4.350 0.000 0.000 0.279 197 T C -0.818 173.867 174.700 -0.024 0.000 0.993 197 T CA -0.586 61.477 62.100 -0.063 0.000 0.970 197 T CB 1.271 70.104 68.868 -0.057 0.000 0.950 197 T HN 0.857 nan 8.240 nan 0.000 0.441 198 H N 1.215 120.219 119.070 -0.109 0.000 3.046 198 H HA 0.255 4.811 4.556 0.000 0.000 0.361 198 H C 0.689 175.985 175.328 -0.052 0.000 1.235 198 H CA -0.760 55.229 56.048 -0.099 0.000 1.146 198 H CB 2.324 32.000 29.762 -0.143 0.000 1.859 198 H HN 0.666 nan 8.280 nan 0.000 0.548 199 Q N 2.200 122.135 119.800 0.226 0.000 2.234 199 Q HA -0.042 4.298 4.340 0.000 0.000 0.206 199 Q C 1.616 177.502 176.000 -0.189 0.000 0.980 199 Q CA 2.222 58.021 55.803 -0.006 0.000 0.869 199 Q CB -0.272 28.502 28.738 0.060 0.000 0.912 199 Q HN 0.757 nan 8.270 nan 0.000 0.436 200 G N -1.142 107.352 108.800 -0.510 0.000 3.042 200 G HA2 0.172 4.132 3.960 0.000 0.000 0.212 200 G HA3 0.172 4.132 3.960 0.000 0.000 0.212 200 G C -0.026 174.762 174.900 -0.186 0.000 1.166 200 G CA -0.295 44.603 45.100 -0.337 0.000 0.767 200 G HN 0.254 nan 8.290 nan 0.000 0.546 201 L N 2.402 123.544 121.223 -0.135 0.000 2.371 201 L HA 0.164 4.504 4.340 0.000 0.000 0.262 201 L C 1.727 178.573 176.870 -0.041 0.000 1.054 201 L CA -0.418 54.385 54.840 -0.062 0.000 0.924 201 L CB 1.398 43.437 42.059 -0.033 0.000 1.295 201 L HN 0.240 nan 8.230 nan 0.000 0.441 202 S N -0.346 115.330 115.700 -0.040 0.000 2.488 202 S HA -0.115 4.355 4.470 0.000 0.000 0.246 202 S C 0.811 175.396 174.600 -0.025 0.000 0.992 202 S CA 0.629 58.812 58.200 -0.029 0.000 0.963 202 S CB -0.034 63.151 63.200 -0.025 0.000 0.754 202 S HN 0.484 nan 8.310 nan 0.000 0.519 203 S N 1.601 117.284 115.700 -0.029 0.000 2.689 203 S HA 0.495 4.965 4.470 0.000 0.000 0.274 203 S C -3.127 171.451 174.600 -0.036 0.000 1.176 203 S CA -1.348 56.835 58.200 -0.029 0.000 1.014 203 S CB 0.971 64.156 63.200 -0.026 0.000 1.071 203 S HN 0.015 nan 8.310 nan 0.000 0.478 204 P HA -0.023 nan 4.420 nan 0.000 0.251 204 P C -0.585 176.678 177.300 -0.062 0.000 1.154 204 P CA 0.189 63.257 63.100 -0.055 0.000 0.805 204 P CB 0.065 31.732 31.700 -0.056 0.000 0.759 205 V N 4.420 124.290 119.914 -0.072 0.000 2.811 205 V HA 0.184 4.304 4.120 0.000 0.000 0.302 205 V C 0.823 176.864 176.094 -0.089 0.000 1.063 205 V CA 0.628 62.884 62.300 -0.074 0.000 1.088 205 V CB 0.936 32.709 31.823 -0.083 0.000 0.982 205 V HN 0.474 nan 8.190 nan 0.000 0.485 206 T N 4.979 119.490 114.554 -0.073 0.000 3.078 206 T HA 0.312 4.662 4.350 0.000 0.000 0.328 206 T C -0.485 174.184 174.700 -0.052 0.000 0.987 206 T CA -0.727 61.324 62.100 -0.082 0.000 1.049 206 T CB 0.626 69.448 68.868 -0.076 0.000 1.011 206 T HN 0.584 nan 8.240 nan 0.000 0.463 207 K N 2.223 122.590 120.400 -0.055 0.000 2.130 207 K HA 0.792 5.113 4.320 0.000 0.000 0.268 207 K C 0.135 176.762 176.600 0.046 0.000 0.983 207 K CA -0.556 55.733 56.287 0.005 0.000 0.893 207 K CB 1.350 33.860 32.500 0.017 0.000 1.066 207 K HN 0.748 nan 8.250 nan 0.000 0.450 208 S N 1.243 117.014 115.700 0.119 0.000 2.757 208 S HA 0.741 5.211 4.470 0.000 0.000 0.285 208 S C -1.245 173.557 174.600 0.337 0.000 1.196 208 S CA -1.030 57.281 58.200 0.185 0.000 0.856 208 S CB 0.976 64.212 63.200 0.061 0.000 1.212 208 S HN 0.617 nan 8.310 nan 0.000 0.516 209 F N -1.192 118.859 119.950 0.169 0.000 2.773 209 F HA 0.659 5.186 4.527 0.000 0.000 0.314 209 F C -1.969 173.941 175.800 0.184 0.000 1.160 209 F CA -1.095 57.000 58.000 0.158 0.000 0.920 209 F CB 1.039 40.139 39.000 0.167 0.000 1.323 209 F HN 0.658 nan 8.300 nan 0.000 0.457 210 N N 1.723 120.662 118.700 0.398 0.000 2.511 210 N HA 0.258 4.998 4.740 0.000 0.000 0.249 210 N C -1.170 174.568 175.510 0.379 0.000 0.971 210 N CA -0.919 52.275 53.050 0.239 0.000 0.938 210 N CB 1.753 40.321 38.487 0.134 0.000 1.131 210 N HN 0.563 nan 8.380 nan 0.000 0.505 211 R N 2.168 122.906 120.500 0.397 0.000 2.488 211 R HA -0.002 4.338 4.340 0.000 0.000 0.317 211 R C 0.310 176.735 176.300 0.208 0.000 0.941 211 R CA 0.911 57.242 56.100 0.385 0.000 1.076 211 R CB -0.371 30.032 30.300 0.171 0.000 0.917 211 R HN 0.899 nan 8.270 nan 0.000 0.407 212 G N 3.461 112.379 108.800 0.197 0.000 2.797 212 G HA2 -0.143 3.817 3.960 0.000 0.000 0.192 212 G HA3 -0.143 3.817 3.960 0.000 0.000 0.192 212 G C -0.650 174.313 174.900 0.104 0.000 1.101 212 G CA -0.314 44.858 45.100 0.121 0.000 0.930 212 G HN 0.653 nan 8.290 nan 0.000 0.512 213 E N 0.000 120.263 120.200 0.104 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.448 56.400 0.080 0.000 0.976 213 E CB 0.000 29.760 29.700 0.100 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440