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 3pnw_1_H DATA FIRST_RESID 4 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL SCAASGFNLS SSYMHWVRQA PGKGLEWVAS DATA SEQUENCE ISSSYGSTYY ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYCARTV DATA SEQUENCE RGSKKPYFSG WAMDYWGQGT LVTVSSASTK GPSVFPLAPX XXXXXXXTAA DATA SEQUENCE LGcLVKDYFP EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS LSSVVTVPSS DATA SEQUENCE SLGTQTYIcN VNHKPSNTKV DKKVEP 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.580 176.600 -0.033 0.000 1.382 4 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 4 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 5 V N 4.840 124.694 119.914 -0.101 0.000 2.529 5 V HA 0.304 4.424 4.120 0.000 0.000 0.292 5 V C 0.218 176.091 176.094 -0.368 0.000 1.028 5 V CA 0.576 62.736 62.300 -0.234 0.000 1.074 5 V CB 0.908 32.459 31.823 -0.453 0.000 0.958 5 V HN 0.692 nan 8.190 nan 0.000 0.481 6 Q N 4.232 123.918 119.800 -0.191 0.000 2.295 6 Q HA 0.560 4.900 4.340 0.000 0.000 0.268 6 Q C -1.803 174.285 176.000 0.148 0.000 1.010 6 Q CA -0.660 55.145 55.803 0.002 0.000 0.856 6 Q CB 2.273 31.042 28.738 0.052 0.000 1.349 6 Q HN 0.682 nan 8.270 nan 0.000 0.412 7 L N 3.316 124.727 121.223 0.313 0.000 2.342 7 L HA 0.576 4.916 4.340 0.000 0.000 0.276 7 L C -0.883 176.105 176.870 0.197 0.000 0.997 7 L CA -0.900 54.089 54.840 0.248 0.000 0.838 7 L CB 1.759 43.990 42.059 0.286 0.000 1.224 7 L HN 0.300 nan 8.230 nan 0.000 0.416 8 V N 2.871 122.861 119.914 0.126 0.000 2.347 8 V HA 0.316 4.436 4.120 0.000 0.000 0.280 8 V C 0.080 176.242 176.094 0.112 0.000 1.021 8 V CA -0.632 61.738 62.300 0.116 0.000 0.847 8 V CB 1.497 33.372 31.823 0.087 0.000 0.990 8 V HN 0.697 nan 8.190 nan 0.000 0.444 9 E N 2.978 123.264 120.200 0.143 0.000 2.248 9 E HA 0.782 5.132 4.350 0.000 0.000 0.272 9 E C -0.313 176.375 176.600 0.147 0.000 1.008 9 E CA -0.431 56.082 56.400 0.187 0.000 0.856 9 E CB 1.974 31.825 29.700 0.253 0.000 1.120 9 E HN 0.827 nan 8.360 nan 0.000 0.397 10 S N -0.712 115.079 115.700 0.152 0.000 2.643 10 S HA 0.661 5.132 4.470 0.000 0.000 0.270 10 S C 0.451 175.090 174.600 0.064 0.000 1.166 10 S CA -0.433 57.822 58.200 0.092 0.000 0.815 10 S CB 1.415 64.660 63.200 0.076 0.000 1.139 10 S HN 0.907 nan 8.310 nan 0.000 0.472 11 G N -0.616 108.196 108.800 0.019 0.000 2.157 11 G HA2 0.039 3.999 3.960 0.000 0.000 0.239 11 G HA3 0.039 3.999 3.960 0.000 0.000 0.239 11 G C 0.706 175.561 174.900 -0.075 0.000 0.982 11 G CA 0.358 45.443 45.100 -0.026 0.000 0.650 11 G HN 1.464 nan 8.290 nan 0.000 0.527 12 G N -0.712 108.056 108.800 -0.055 0.000 2.485 12 G HA2 0.819 4.779 3.960 0.000 0.000 0.260 12 G HA3 0.819 4.779 3.960 0.000 0.000 0.260 12 G C 0.926 175.790 174.900 -0.060 0.000 1.459 12 G CA 1.134 46.187 45.100 -0.078 0.000 1.060 12 G HN 2.015 nan 8.290 nan 0.000 0.546 13 G N -2.242 106.530 108.800 -0.046 0.000 2.362 13 G HA2 0.339 4.300 3.960 0.000 0.000 0.517 13 G HA3 0.339 4.300 3.960 0.000 0.000 0.517 13 G C -1.215 173.670 174.900 -0.026 0.000 1.256 13 G CA -0.161 44.916 45.100 -0.038 0.000 1.027 13 G HN 1.387 nan 8.290 nan 0.000 0.491 14 L N 0.197 121.412 121.223 -0.013 0.000 2.305 14 L HA 0.835 5.175 4.340 0.000 0.000 0.281 14 L C 0.212 177.101 176.870 0.032 0.000 1.085 14 L CA -0.484 54.370 54.840 0.024 0.000 0.813 14 L CB 1.235 43.320 42.059 0.044 0.000 1.157 14 L HN 1.418 nan 8.230 nan 0.000 0.436 15 V N 5.136 125.079 119.914 0.048 0.000 2.888 15 V HA 0.422 4.542 4.120 0.000 0.000 0.309 15 V C -0.604 175.523 176.094 0.055 0.000 1.114 15 V CA -0.746 61.572 62.300 0.030 0.000 0.940 15 V CB 2.248 34.065 31.823 -0.011 0.000 1.021 15 V HN 0.838 nan 8.190 nan 0.000 0.426 16 Q N 4.827 124.652 119.800 0.043 0.000 2.432 16 Q HA 0.266 4.606 4.340 0.000 0.000 0.264 16 Q C -2.385 173.639 176.000 0.041 0.000 1.035 16 Q CA -1.319 54.511 55.803 0.045 0.000 0.908 16 Q CB 0.493 29.248 28.738 0.028 0.000 1.280 16 Q HN 0.541 nan 8.270 nan 0.000 0.455 17 P HA 0.052 nan 4.420 nan 0.000 0.268 17 P C 0.511 177.828 177.300 0.028 0.000 1.204 17 P CA 0.655 63.779 63.100 0.041 0.000 0.768 17 P CB 0.463 32.186 31.700 0.038 0.000 0.842 18 G N 1.380 110.198 108.800 0.030 0.000 2.195 18 G HA2 -0.156 3.804 3.960 0.000 0.000 0.246 18 G HA3 -0.156 3.804 3.960 0.000 0.000 0.246 18 G C 0.600 175.507 174.900 0.013 0.000 0.984 18 G CA -0.098 45.014 45.100 0.021 0.000 0.633 18 G HN 0.888 nan 8.290 nan 0.000 0.525 19 G N -0.444 108.362 108.800 0.009 0.000 2.563 19 G HA2 0.598 4.558 3.960 0.000 0.000 0.283 19 G HA3 0.598 4.558 3.960 0.000 0.000 0.283 19 G C -0.062 174.822 174.900 -0.028 0.000 1.309 19 G CA 0.656 45.751 45.100 -0.009 0.000 1.022 19 G HN 0.924 nan 8.290 nan 0.000 0.501 20 S N -1.183 114.485 115.700 -0.054 0.000 2.526 20 S HA 0.691 5.161 4.470 0.000 0.000 0.293 20 S C -0.693 173.830 174.600 -0.128 0.000 1.092 20 S CA -0.376 57.767 58.200 -0.096 0.000 0.980 20 S CB 1.504 64.653 63.200 -0.085 0.000 1.048 20 S HN 0.440 nan 8.310 nan 0.000 0.483 21 L N 1.786 122.888 121.223 -0.202 0.000 2.393 21 L HA 0.621 4.961 4.340 0.000 0.000 0.260 21 L C -0.295 176.415 176.870 -0.267 0.000 1.002 21 L CA -0.733 53.977 54.840 -0.217 0.000 0.818 21 L CB 2.177 44.083 42.059 -0.254 0.000 1.369 21 L HN 0.451 nan 8.230 nan 0.000 0.412 22 R N 2.518 122.895 120.500 -0.206 0.000 2.320 22 R HA 0.544 4.884 4.340 0.000 0.000 0.319 22 R C -1.257 174.943 176.300 -0.165 0.000 0.969 22 R CA -0.588 55.394 56.100 -0.197 0.000 0.857 22 R CB 0.837 31.063 30.300 -0.123 0.000 1.160 22 R HN 0.564 nan 8.270 nan 0.000 0.491 23 L N 2.839 123.884 121.223 -0.298 0.000 2.380 23 L HA 0.289 4.629 4.340 0.000 0.000 0.273 23 L C 0.092 176.981 176.870 0.032 0.000 1.138 23 L CA -0.103 54.588 54.840 -0.248 0.000 0.832 23 L CB 1.577 43.224 42.059 -0.685 0.000 1.124 23 L HN 0.581 nan 8.230 nan 0.000 0.454 24 S N 1.334 117.163 115.700 0.216 0.000 2.537 24 S HA 0.410 4.880 4.470 0.000 0.000 0.301 24 S C -0.809 173.967 174.600 0.294 0.000 1.092 24 S CA -0.564 57.786 58.200 0.251 0.000 1.048 24 S CB 1.875 65.202 63.200 0.212 0.000 1.053 24 S HN 0.711 nan 8.310 nan 0.000 0.501 25 C N 3.677 123.046 119.300 0.115 0.000 2.534 25 C HA 0.745 5.205 4.460 0.000 0.000 0.309 25 C C 0.292 175.233 174.990 -0.082 0.000 1.072 25 C CA -0.635 58.388 59.018 0.009 0.000 1.441 25 C CB -1.473 26.139 27.740 -0.213 0.000 1.906 25 C HN 0.946 nan 8.230 nan 0.000 0.429 26 A N 4.628 127.431 122.820 -0.029 0.000 2.347 26 A HA 0.660 4.980 4.320 0.000 0.000 0.287 26 A C 0.474 178.033 177.584 -0.041 0.000 1.199 26 A CA 0.225 52.234 52.037 -0.046 0.000 0.851 26 A CB 0.239 19.235 19.000 -0.005 0.000 1.118 26 A HN 1.604 nan 8.150 nan 0.000 0.525 27 A N 3.213 125.962 122.820 -0.119 0.000 2.274 27 A HA 0.689 5.009 4.320 0.000 0.000 0.309 27 A C 0.267 177.729 177.584 -0.203 0.000 1.226 27 A CA -0.314 51.615 52.037 -0.181 0.000 0.853 27 A CB 0.422 19.113 19.000 -0.515 0.000 1.146 27 A HN 0.898 nan 8.150 nan 0.000 0.518 28 S N 0.363 116.016 115.700 -0.078 0.000 2.548 28 S HA 0.774 5.244 4.470 0.000 0.000 0.286 28 S C 0.836 175.464 174.600 0.046 0.000 1.098 28 S CA 0.053 58.218 58.200 -0.057 0.000 0.930 28 S CB 1.772 64.963 63.200 -0.016 0.000 1.070 28 S HN 2.222 nan 8.310 nan 0.000 0.480 29 G N 0.735 109.554 108.800 0.032 0.000 2.213 29 G HA2 -0.184 3.776 3.960 0.000 0.000 0.236 29 G HA3 -0.184 3.776 3.960 0.000 0.000 0.236 29 G C -0.216 174.810 174.900 0.210 0.000 0.991 29 G CA 0.515 45.673 45.100 0.097 0.000 0.629 29 G HN 1.309 nan 8.290 nan 0.000 0.517 30 F N -0.994 118.916 119.950 -0.066 0.000 2.711 30 F HA 0.775 5.302 4.527 0.000 0.000 0.313 30 F C -0.937 174.842 175.800 -0.036 0.000 1.141 30 F CA -2.198 55.773 58.000 -0.049 0.000 0.941 30 F CB 0.671 39.641 39.000 -0.050 0.000 1.349 30 F HN -0.025 nan 8.300 nan 0.000 0.464 31 N N 2.378 121.038 118.700 -0.067 0.000 2.415 31 N HA 0.165 4.905 4.740 0.000 0.000 0.246 31 N C 0.615 176.033 175.510 -0.154 0.000 1.078 31 N CA -0.233 52.728 53.050 -0.148 0.000 0.942 31 N CB 0.945 39.423 38.487 -0.016 0.000 1.140 31 N HN 0.959 nan 8.380 nan 0.000 0.501 32 L N 3.722 124.702 121.223 -0.404 0.000 2.012 32 L HA -0.237 4.103 4.340 0.000 0.000 0.210 32 L C 2.219 179.080 176.870 -0.015 0.000 1.073 32 L CA 2.153 56.847 54.840 -0.244 0.000 0.748 32 L CB -0.577 41.303 42.059 -0.297 0.000 0.891 32 L HN 0.728 nan 8.230 nan 0.000 0.431 33 S N -0.683 114.990 115.700 -0.044 0.000 2.389 33 S HA -0.297 4.173 4.470 0.000 0.000 0.231 33 S C 1.995 176.617 174.600 0.037 0.000 1.052 33 S CA 1.843 60.033 58.200 -0.016 0.000 1.053 33 S CB -1.283 61.898 63.200 -0.032 0.000 0.886 33 S HN 0.734 nan 8.310 nan 0.000 0.456 34 S N 1.162 116.917 115.700 0.092 0.000 2.562 34 S HA 0.189 4.659 4.470 0.000 0.000 0.221 34 S C 0.894 175.695 174.600 0.334 0.000 0.975 34 S CA 0.105 58.404 58.200 0.166 0.000 0.918 34 S CB -0.630 62.645 63.200 0.124 0.000 0.772 34 S HN 0.864 nan 8.310 nan 0.000 0.531 35 S N -0.221 115.689 115.700 0.350 0.000 2.745 35 S HA 0.672 5.142 4.470 0.000 0.000 0.292 35 S C -0.955 173.874 174.600 0.382 0.000 1.133 35 S CA -0.827 57.666 58.200 0.489 0.000 0.998 35 S CB 0.172 63.635 63.200 0.439 0.000 1.087 35 S HN 0.234 nan 8.310 nan 0.000 0.551 36 Y N 0.490 120.961 120.300 0.285 0.000 2.323 36 Y HA 0.542 5.092 4.550 0.000 0.000 0.331 36 Y C 0.442 176.197 175.900 -0.241 0.000 1.092 36 Y CA -0.838 57.278 58.100 0.027 0.000 1.150 36 Y CB 1.180 39.686 38.460 0.078 0.000 1.200 36 Y HN 0.430 nan 8.280 nan 0.000 0.472 37 M N 4.149 123.622 119.600 -0.212 0.000 2.472 37 M HA 0.384 4.865 4.480 0.000 0.000 0.331 37 M C -0.680 175.343 176.300 -0.461 0.000 1.170 37 M CA -0.563 54.556 55.300 -0.303 0.000 1.009 37 M CB 1.506 34.020 32.600 -0.142 0.000 1.672 37 M HN 0.676 nan 8.290 nan 0.000 0.453 38 H N 0.180 119.211 119.070 -0.066 0.000 2.851 38 H HA 0.397 4.953 4.556 0.000 0.000 0.372 38 H C -1.640 173.572 175.328 -0.193 0.000 1.158 38 H CA -0.543 55.520 56.048 0.024 0.000 1.159 38 H CB 1.384 31.203 29.762 0.096 0.000 1.757 38 H HN 0.673 nan 8.280 nan 0.000 0.546 39 W N 1.355 122.804 121.300 0.250 0.000 2.529 39 W HA 0.525 5.185 4.660 0.000 0.000 0.321 39 W C -0.587 176.051 176.519 0.199 0.000 1.047 39 W CA -0.557 56.911 57.345 0.206 0.000 1.216 39 W CB 1.717 31.302 29.460 0.208 0.000 1.357 39 W HN 0.174 nan 8.180 nan 0.000 0.489 40 V N 4.085 124.255 119.914 0.428 0.000 2.789 40 V HA 0.627 4.748 4.120 0.000 0.000 0.311 40 V C -0.242 176.060 176.094 0.348 0.000 1.073 40 V CA -1.389 61.137 62.300 0.377 0.000 0.921 40 V CB 1.888 33.946 31.823 0.391 0.000 1.009 40 V HN 0.596 nan 8.190 nan 0.000 0.426 41 R N 2.799 123.388 120.500 0.149 0.000 2.854 41 R HA 0.835 5.175 4.340 0.000 0.000 0.271 41 R C -1.052 175.264 176.300 0.028 0.000 0.996 41 R CA -0.930 55.092 56.100 -0.130 0.000 0.961 41 R CB 2.317 32.199 30.300 -0.697 0.000 1.182 41 R HN 0.648 nan 8.270 nan 0.000 0.479 42 Q N 1.804 121.596 119.800 -0.013 0.000 2.350 42 Q HA 0.431 4.771 4.340 0.000 0.000 0.255 42 Q C -1.321 174.692 176.000 0.021 0.000 0.951 42 Q CA -0.508 55.339 55.803 0.073 0.000 0.751 42 Q CB 2.056 30.917 28.738 0.205 0.000 1.296 42 Q HN 0.860 nan 8.270 nan 0.000 0.453 43 A N 4.749 127.585 122.820 0.026 0.000 2.406 43 A HA 0.483 4.803 4.320 0.000 0.000 0.243 43 A C -2.202 175.417 177.584 0.058 0.000 1.082 43 A CA -0.947 51.116 52.037 0.044 0.000 0.786 43 A CB -0.214 18.818 19.000 0.053 0.000 1.029 43 A HN 0.612 nan 8.150 nan 0.000 0.495 44 P HA 0.153 nan 4.420 nan 0.000 0.264 44 P C 0.897 178.239 177.300 0.070 0.000 1.193 44 P CA 1.524 64.666 63.100 0.070 0.000 0.763 44 P CB 0.549 32.300 31.700 0.086 0.000 0.810 45 G N 1.654 110.493 108.800 0.065 0.000 2.189 45 G HA2 -0.233 3.727 3.960 0.000 0.000 0.267 45 G HA3 -0.233 3.727 3.960 0.000 0.000 0.267 45 G C 0.329 175.260 174.900 0.052 0.000 0.975 45 G CA 0.332 45.467 45.100 0.059 0.000 0.644 45 G HN 0.572 nan 8.290 nan 0.000 0.537 46 K N 0.150 120.583 120.400 0.055 0.000 2.288 46 K HA 0.678 4.998 4.320 0.000 0.000 0.234 46 K C 1.100 177.732 176.600 0.053 0.000 1.037 46 K CA -0.003 56.315 56.287 0.051 0.000 0.914 46 K CB 1.077 33.610 32.500 0.054 0.000 1.197 46 K HN 0.233 nan 8.250 nan 0.000 0.471 47 G N 0.022 108.853 108.800 0.051 0.000 2.574 47 G HA2 0.440 4.400 3.960 0.000 0.000 0.248 47 G HA3 0.440 4.400 3.960 0.000 0.000 0.248 47 G C -0.528 174.420 174.900 0.080 0.000 1.422 47 G CA -0.699 44.433 45.100 0.052 0.000 1.051 47 G HN 0.307 nan 8.290 nan 0.000 0.560 48 L N 0.409 121.686 121.223 0.090 0.000 2.276 48 L HA 0.432 4.772 4.340 0.000 0.000 0.286 48 L C -0.003 176.966 176.870 0.164 0.000 1.061 48 L CA -0.200 54.730 54.840 0.149 0.000 0.807 48 L CB 1.446 43.599 42.059 0.156 0.000 1.177 48 L HN 0.513 nan 8.230 nan 0.000 0.429 49 E N 3.379 123.689 120.200 0.184 0.000 2.216 49 E HA 0.115 4.466 4.350 0.000 0.000 0.260 49 E C -1.385 175.368 176.600 0.254 0.000 0.880 49 E CA -0.810 55.704 56.400 0.189 0.000 0.765 49 E CB 1.331 31.099 29.700 0.115 0.000 1.174 49 E HN 0.496 nan 8.360 nan 0.000 0.417 50 W N 5.862 127.233 121.300 0.117 0.000 2.210 50 W HA 0.158 4.818 4.660 0.000 0.000 0.330 50 W C -0.415 176.200 176.519 0.160 0.000 1.334 50 W CA 0.024 57.449 57.345 0.132 0.000 1.227 50 W CB 0.856 30.365 29.460 0.081 0.000 1.178 50 W HN 0.351 nan 8.180 nan 0.000 0.560 51 V N 4.514 124.120 119.914 -0.513 0.000 2.721 51 V HA 0.504 4.624 4.120 0.000 0.000 0.236 51 V C 0.704 176.279 176.094 -0.866 0.000 1.116 51 V CA 0.832 62.868 62.300 -0.440 0.000 1.148 51 V CB -0.563 31.332 31.823 0.120 0.000 0.886 51 V HN 0.745 nan 8.190 nan 0.000 0.490 52 A N -0.789 121.646 122.820 -0.642 0.000 2.612 52 A HA 0.789 5.109 4.320 0.000 0.000 0.293 52 A C -0.994 176.751 177.584 0.269 0.000 1.075 52 A CA -0.300 51.529 52.037 -0.346 0.000 0.680 52 A CB 1.809 20.695 19.000 -0.189 0.000 1.279 52 A HN 0.148 nan 8.150 nan 0.000 0.411 53 S N -0.042 115.914 115.700 0.427 0.000 2.548 53 S HA 0.791 5.261 4.470 0.000 0.000 0.286 53 S C -0.958 173.790 174.600 0.246 0.000 1.098 53 S CA -0.393 58.093 58.200 0.477 0.000 0.930 53 S CB 1.643 65.273 63.200 0.718 0.000 1.070 53 S HN 0.955 nan 8.310 nan 0.000 0.480 54 I N 1.434 122.083 120.570 0.131 0.000 2.647 54 I HA 0.634 4.804 4.170 0.000 0.000 0.295 54 I C -1.033 175.001 176.117 -0.138 0.000 1.078 54 I CA -0.224 61.084 61.300 0.015 0.000 1.048 54 I CB 2.018 40.026 38.000 0.014 0.000 1.239 54 I HN 0.617 nan 8.210 nan 0.000 0.421 55 S N 3.869 119.398 115.700 -0.285 0.000 2.640 55 S HA 0.339 4.809 4.470 0.000 0.000 0.320 55 S C 0.605 175.092 174.600 -0.188 0.000 1.097 55 S CA -0.480 57.439 58.200 -0.467 0.000 1.092 55 S CB 1.525 64.172 63.200 -0.922 0.000 0.988 55 S HN 0.742 nan 8.310 nan 0.000 0.470 56 S N 3.359 118.985 115.700 -0.123 0.000 2.382 56 S HA -0.072 4.398 4.470 0.000 0.000 0.228 56 S C 1.962 176.519 174.600 -0.071 0.000 1.027 56 S CA 1.489 59.649 58.200 -0.067 0.000 0.991 56 S CB -0.181 62.992 63.200 -0.044 0.000 0.823 56 S HN 0.742 nan 8.310 nan 0.000 0.469 57 S N 0.017 115.657 115.700 -0.099 0.000 2.387 57 S HA 0.035 4.505 4.470 0.000 0.000 0.226 57 S C 1.165 175.640 174.600 -0.209 0.000 1.026 57 S CA 0.779 58.888 58.200 -0.151 0.000 0.972 57 S CB -0.252 62.841 63.200 -0.178 0.000 0.814 57 S HN 0.547 nan 8.310 nan 0.000 0.477 58 Y N 1.218 121.470 120.300 -0.079 0.000 2.466 58 Y HA 0.292 4.843 4.550 0.000 0.000 0.272 58 Y C 1.701 177.573 175.900 -0.047 0.000 1.169 58 Y CA -0.317 57.760 58.100 -0.038 0.000 1.285 58 Y CB -0.382 38.067 38.460 -0.019 0.000 1.078 58 Y HN 0.315 nan 8.280 nan 0.000 0.523 59 G N 0.772 109.596 108.800 0.040 0.000 2.321 59 G HA2 -0.289 3.671 3.960 0.000 0.000 0.287 59 G HA3 -0.289 3.671 3.960 0.000 0.000 0.287 59 G C -0.158 174.725 174.900 -0.029 0.000 1.018 59 G CA 0.588 45.690 45.100 0.004 0.000 0.855 59 G HN 0.276 nan 8.290 nan 0.000 0.507 60 S N -0.031 115.631 115.700 -0.064 0.000 2.451 60 S HA 0.797 5.268 4.470 0.000 0.000 0.301 60 S C 0.223 174.631 174.600 -0.320 0.000 1.116 60 S CA 0.047 58.121 58.200 -0.210 0.000 1.093 60 S CB 2.082 65.246 63.200 -0.060 0.000 1.017 60 S HN 1.114 nan 8.310 nan 0.000 0.482 61 T N 0.450 114.700 114.554 -0.506 0.000 2.876 61 T HA 0.762 5.112 4.350 0.000 0.000 0.289 61 T C -1.432 172.883 174.700 -0.641 0.000 1.014 61 T CA -0.640 61.218 62.100 -0.404 0.000 0.986 61 T CB 0.723 69.509 68.868 -0.136 0.000 1.021 61 T HN 0.462 nan 8.240 nan 0.000 0.458 62 Y N 0.261 120.482 120.300 -0.131 0.000 2.504 62 Y HA 0.640 5.190 4.550 0.000 0.000 0.344 62 Y C -1.095 174.695 175.900 -0.184 0.000 1.023 62 Y CA -1.298 56.824 58.100 0.037 0.000 1.020 62 Y CB 1.930 40.537 38.460 0.245 0.000 1.282 62 Y HN 0.718 nan 8.280 nan 0.000 0.454 63 Y N 0.531 121.017 120.300 0.310 0.000 2.499 63 Y HA 0.736 5.286 4.550 0.000 0.000 0.347 63 Y C 0.102 175.880 175.900 -0.204 0.000 0.987 63 Y CA -1.529 56.533 58.100 -0.062 0.000 1.044 63 Y CB 1.847 40.296 38.460 -0.018 0.000 1.245 63 Y HN 0.736 nan 8.280 nan 0.000 0.461 64 A N 1.451 124.000 122.820 -0.452 0.000 2.425 64 A HA 0.137 4.458 4.320 0.000 0.000 0.249 64 A C 0.746 178.321 177.584 -0.016 0.000 1.084 64 A CA -0.333 51.579 52.037 -0.208 0.000 0.781 64 A CB 0.121 18.949 19.000 -0.288 0.000 1.019 64 A HN 0.901 nan 8.150 nan 0.000 0.490 65 D N 1.524 121.962 120.400 0.063 0.000 2.149 65 D HA -0.186 4.454 4.640 0.000 0.000 0.194 65 D C 2.244 178.518 176.300 -0.043 0.000 1.001 65 D CA 2.210 56.227 54.000 0.028 0.000 0.849 65 D CB -0.321 40.507 40.800 0.046 0.000 0.939 65 D HN 0.705 nan 8.370 nan 0.000 0.449 66 S N -0.148 115.514 115.700 -0.063 0.000 2.500 66 S HA -0.093 4.377 4.470 0.000 0.000 0.239 66 S C 1.870 176.327 174.600 -0.238 0.000 0.989 66 S CA 1.084 59.217 58.200 -0.112 0.000 0.951 66 S CB -0.204 62.946 63.200 -0.084 0.000 0.759 66 S HN 0.287 nan 8.310 nan 0.000 0.523 67 V N -3.420 116.314 119.914 -0.300 0.000 3.502 67 V HA 0.403 4.523 4.120 0.000 0.000 0.288 67 V C 0.237 176.118 176.094 -0.355 0.000 1.461 67 V CA -0.734 61.232 62.300 -0.557 0.000 1.029 67 V CB -0.482 30.846 31.823 -0.826 0.000 0.843 67 V HN 0.140 nan 8.190 nan 0.000 0.438 68 K N 1.588 121.861 120.400 -0.212 0.000 2.527 68 K HA 0.354 4.674 4.320 0.000 0.000 0.278 68 K C 1.424 177.887 176.600 -0.229 0.000 0.981 68 K CA 1.293 57.434 56.287 -0.243 0.000 1.009 68 K CB 0.333 32.760 32.500 -0.121 0.000 0.895 68 K HN 0.645 nan 8.250 nan 0.000 0.493 69 G N 2.651 111.289 108.800 -0.271 0.000 2.900 69 G HA2 -0.389 3.572 3.960 0.000 0.000 0.223 69 G HA3 -0.389 3.572 3.960 0.000 0.000 0.223 69 G C 1.045 175.876 174.900 -0.115 0.000 1.293 69 G CA 0.440 45.439 45.100 -0.169 0.000 0.792 69 G HN 0.673 nan 8.290 nan 0.000 0.527 70 R N -0.528 119.923 120.500 -0.082 0.000 2.112 70 R HA 0.333 4.673 4.340 0.000 0.000 0.216 70 R C 0.509 176.988 176.300 0.298 0.000 1.080 70 R CA 0.724 56.864 56.100 0.066 0.000 0.996 70 R CB 0.058 30.392 30.300 0.057 0.000 0.902 70 R HN 0.321 nan 8.270 nan 0.000 0.449 71 F N 0.906 120.782 119.950 -0.123 0.000 2.425 71 F HA 0.379 4.906 4.527 0.000 0.000 0.331 71 F C 0.218 175.978 175.800 -0.066 0.000 1.085 71 F CA -1.304 56.656 58.000 -0.066 0.000 1.028 71 F CB 1.865 40.875 39.000 0.017 0.000 1.177 71 F HN -0.285 nan 8.300 nan 0.000 0.487 72 T N 4.062 118.741 114.554 0.208 0.000 2.890 72 T HA 0.439 4.789 4.350 0.000 0.000 0.295 72 T C -0.432 174.435 174.700 0.278 0.000 0.993 72 T CA -0.387 61.872 62.100 0.264 0.000 0.979 72 T CB 1.423 70.351 68.868 0.100 0.000 0.967 72 T HN 0.490 nan 8.240 nan 0.000 0.441 73 I N 3.809 124.618 120.570 0.400 0.000 2.428 73 I HA 0.601 4.771 4.170 0.000 0.000 0.289 73 I C 0.104 176.347 176.117 0.210 0.000 1.019 73 I CA 0.284 61.723 61.300 0.232 0.000 1.351 73 I CB 0.558 38.643 38.000 0.142 0.000 1.412 73 I HN 0.806 nan 8.210 nan 0.000 0.513 74 S N 5.843 121.685 115.700 0.236 0.000 2.638 74 S HA 0.925 5.395 4.470 0.000 0.000 0.274 74 S C -1.036 173.719 174.600 0.258 0.000 1.157 74 S CA -0.673 57.656 58.200 0.216 0.000 0.826 74 S CB 1.732 65.050 63.200 0.196 0.000 1.139 74 S HN 0.936 nan 8.310 nan 0.000 0.474 75 A N 0.447 123.385 122.820 0.196 0.000 2.475 75 A HA 0.761 5.081 4.320 0.000 0.000 0.301 75 A C -1.728 175.969 177.584 0.189 0.000 1.059 75 A CA -0.512 51.621 52.037 0.161 0.000 0.710 75 A CB 1.754 20.779 19.000 0.040 0.000 1.288 75 A HN 0.787 nan 8.150 nan 0.000 0.408 76 D N 1.849 122.383 120.400 0.224 0.000 2.464 76 D HA 0.316 4.956 4.640 0.000 0.000 0.243 76 D C 1.367 177.704 176.300 0.063 0.000 1.104 76 D CA 0.406 54.511 54.000 0.175 0.000 0.883 76 D CB 1.138 42.110 40.800 0.286 0.000 1.050 76 D HN 0.530 nan 8.370 nan 0.000 0.524 77 T N -0.495 114.073 114.554 0.023 0.000 2.995 77 T HA -0.155 4.195 4.350 0.000 0.000 0.269 77 T C 1.783 176.469 174.700 -0.023 0.000 1.091 77 T CA 1.177 63.266 62.100 -0.019 0.000 1.128 77 T CB -0.151 68.703 68.868 -0.024 0.000 0.891 77 T HN 0.253 nan 8.240 nan 0.000 0.492 78 S N 1.485 117.184 115.700 -0.002 0.000 2.481 78 S HA 0.065 4.535 4.470 0.000 0.000 0.231 78 S C 1.686 176.284 174.600 -0.003 0.000 0.996 78 S CA 0.207 58.404 58.200 -0.005 0.000 0.942 78 S CB -0.359 62.843 63.200 0.003 0.000 0.768 78 S HN 0.624 nan 8.310 nan 0.000 0.520 79 K N 0.580 120.986 120.400 0.011 0.000 2.358 79 K HA 0.267 4.587 4.320 0.000 0.000 0.200 79 K C 0.072 176.647 176.600 -0.041 0.000 1.030 79 K CA 0.015 56.308 56.287 0.010 0.000 1.097 79 K CB 0.002 32.545 32.500 0.073 0.000 0.862 79 K HN 0.268 nan 8.250 nan 0.000 0.534 80 N N 1.850 120.506 118.700 -0.073 0.000 2.716 80 N HA -0.144 4.596 4.740 0.000 0.000 0.250 80 N C -1.603 173.805 175.510 -0.171 0.000 1.033 80 N CA 1.030 53.992 53.050 -0.148 0.000 0.727 80 N CB -0.868 37.508 38.487 -0.185 0.000 0.950 80 N HN 0.096 nan 8.380 nan 0.000 0.541 81 T N -0.441 114.017 114.554 -0.160 0.000 2.886 81 T HA 0.788 5.139 4.350 0.000 0.000 0.292 81 T C -0.157 174.274 174.700 -0.448 0.000 1.012 81 T CA -0.032 61.896 62.100 -0.287 0.000 0.982 81 T CB 1.825 70.532 68.868 -0.268 0.000 1.018 81 T HN 0.361 nan 8.240 nan 0.000 0.451 82 A N 2.469 125.029 122.820 -0.433 0.000 2.294 82 A HA 0.900 5.220 4.320 0.000 0.000 0.330 82 A C -1.587 175.761 177.584 -0.393 0.000 1.133 82 A CA -0.621 51.240 52.037 -0.293 0.000 0.836 82 A CB 0.675 19.640 19.000 -0.059 0.000 1.190 82 A HN 0.801 nan 8.150 nan 0.000 0.492 83 Y N -0.608 119.890 120.300 0.330 0.000 2.524 83 Y HA 0.587 5.138 4.550 0.000 0.000 0.347 83 Y C -0.664 175.298 175.900 0.103 0.000 1.005 83 Y CA -0.798 57.437 58.100 0.225 0.000 1.025 83 Y CB 2.144 40.646 38.460 0.069 0.000 1.275 83 Y HN 0.531 nan 8.280 nan 0.000 0.460 84 L N 3.010 124.117 121.223 -0.193 0.000 2.345 84 L HA 0.497 4.837 4.340 0.000 0.000 0.274 84 L C -0.816 175.787 176.870 -0.444 0.000 0.999 84 L CA -0.698 53.819 54.840 -0.539 0.000 0.849 84 L CB 1.287 42.499 42.059 -1.412 0.000 1.220 84 L HN 0.669 nan 8.230 nan 0.000 0.422 85 Q N 4.914 124.561 119.800 -0.255 0.000 2.307 85 Q HA 0.459 4.800 4.340 0.000 0.000 0.259 85 Q C -1.241 174.517 176.000 -0.404 0.000 0.998 85 Q CA 0.642 56.289 55.803 -0.259 0.000 0.923 85 Q CB 0.704 29.365 28.738 -0.127 0.000 1.196 85 Q HN 0.650 nan 8.270 nan 0.000 0.416 86 M N 4.418 123.672 119.600 -0.577 0.000 2.072 86 M HA 0.457 4.937 4.480 0.000 0.000 0.331 86 M C -0.756 175.352 176.300 -0.320 0.000 1.004 86 M CA -0.589 54.178 55.300 -0.887 0.000 0.952 86 M CB 1.299 33.090 32.600 -1.348 0.000 1.511 86 M HN 0.524 nan 8.290 nan 0.000 0.422 87 N N 0.554 119.240 118.700 -0.024 0.000 2.471 87 N HA 0.410 5.150 4.740 0.000 0.000 0.288 87 N C -0.203 175.384 175.510 0.129 0.000 1.220 87 N CA -0.422 52.648 53.050 0.034 0.000 0.893 87 N CB 1.767 40.266 38.487 0.021 0.000 1.256 87 N HN 0.644 nan 8.380 nan 0.000 0.534 88 S N -0.220 115.519 115.700 0.065 0.000 3.631 88 S HA -0.170 4.300 4.470 0.000 0.000 0.366 88 S C 0.171 174.828 174.600 0.095 0.000 0.993 88 S CA 0.141 58.379 58.200 0.062 0.000 1.167 88 S CB -1.572 61.655 63.200 0.045 0.000 0.909 88 S HN 0.376 nan 8.310 nan 0.000 0.478 89 L N 1.088 122.368 121.223 0.095 0.000 2.456 89 L HA 0.265 4.605 4.340 0.000 0.000 0.272 89 L C 1.130 178.057 176.870 0.094 0.000 1.189 89 L CA 0.560 55.474 54.840 0.123 0.000 0.846 89 L CB 0.350 42.452 42.059 0.071 0.000 1.111 89 L HN 0.316 nan 8.230 nan 0.000 0.475 90 R N 1.551 122.117 120.500 0.110 0.000 2.888 90 R HA 0.506 4.846 4.340 0.000 0.000 0.266 90 R C 0.658 177.017 176.300 0.099 0.000 1.020 90 R CA -0.441 55.709 56.100 0.083 0.000 0.963 90 R CB 1.387 31.723 30.300 0.061 0.000 1.197 90 R HN 0.688 nan 8.270 nan 0.000 0.481 91 A N 1.324 124.194 122.820 0.084 0.000 1.892 91 A HA -0.247 4.073 4.320 0.000 0.000 0.218 91 A C 1.593 179.238 177.584 0.102 0.000 1.188 91 A CA 1.992 54.086 52.037 0.094 0.000 0.631 91 A CB -0.540 18.504 19.000 0.074 0.000 0.822 91 A HN 0.843 nan 8.150 nan 0.000 0.447 92 E N 0.536 120.786 120.200 0.084 0.000 2.233 92 E HA -0.194 4.157 4.350 0.000 0.000 0.199 92 E C 1.014 177.682 176.600 0.114 0.000 1.004 92 E CA 1.426 57.874 56.400 0.081 0.000 0.819 92 E CB -0.226 29.506 29.700 0.053 0.000 0.738 92 E HN 0.611 nan 8.360 nan 0.000 0.478 93 D N 0.010 120.506 120.400 0.160 0.000 2.349 93 D HA -0.008 4.632 4.640 0.000 0.000 0.215 93 D C -0.003 176.487 176.300 0.317 0.000 1.016 93 D CA 0.401 54.565 54.000 0.273 0.000 0.870 93 D CB -0.037 40.969 40.800 0.343 0.000 0.917 93 D HN 0.042 nan 8.370 nan 0.000 0.524 94 T N 1.459 116.142 114.554 0.215 0.000 2.867 94 T HA 0.405 4.755 4.350 0.000 0.000 0.297 94 T C 0.197 175.001 174.700 0.173 0.000 0.989 94 T CA 0.160 62.381 62.100 0.201 0.000 1.159 94 T CB 0.709 69.673 68.868 0.160 0.000 0.928 94 T HN 0.181 nan 8.240 nan 0.000 0.538 95 A N 2.981 125.916 122.820 0.191 0.000 2.550 95 A HA 0.495 4.815 4.320 0.000 0.000 0.295 95 A C -0.943 176.693 177.584 0.087 0.000 1.001 95 A CA -0.863 51.209 52.037 0.058 0.000 0.660 95 A CB 0.628 19.530 19.000 -0.162 0.000 1.308 95 A HN 0.572 nan 8.150 nan 0.000 0.426 96 V N 1.804 121.699 119.914 -0.032 0.000 2.470 96 V HA 0.283 4.403 4.120 0.000 0.000 0.276 96 V C -0.812 175.154 176.094 -0.214 0.000 1.040 96 V CA 0.386 62.623 62.300 -0.106 0.000 1.008 96 V CB 0.082 31.762 31.823 -0.239 0.000 0.990 96 V HN 0.640 nan 8.190 nan 0.000 0.477 97 Y N 5.071 125.312 120.300 -0.099 0.000 2.353 97 Y HA 0.496 5.047 4.550 0.000 0.000 0.340 97 Y C -0.060 175.909 175.900 0.115 0.000 0.972 97 Y CA -0.460 57.699 58.100 0.099 0.000 1.157 97 Y CB 0.732 39.283 38.460 0.152 0.000 1.157 97 Y HN 0.529 nan 8.280 nan 0.000 0.495 98 Y N 1.600 122.160 120.300 0.433 0.000 2.352 98 Y HA 0.456 5.006 4.550 0.000 0.000 0.326 98 Y C 0.288 176.303 175.900 0.191 0.000 1.166 98 Y CA -0.827 57.483 58.100 0.349 0.000 1.182 98 Y CB 1.161 39.885 38.460 0.439 0.000 1.216 98 Y HN 0.559 nan 8.280 nan 0.000 0.474 99 C N 2.360 121.689 119.300 0.048 0.000 2.397 99 C HA 0.967 5.427 4.460 0.000 0.000 0.343 99 C C -0.354 174.488 174.990 -0.247 0.000 1.188 99 C CA -0.251 58.477 59.018 -0.483 0.000 1.992 99 C CB -0.375 26.760 27.740 -1.007 0.000 2.358 99 C HN 0.923 nan 8.230 nan 0.000 0.518 100 A N 4.576 127.190 122.820 -0.343 0.000 2.594 100 A HA 0.893 5.213 4.320 0.000 0.000 0.295 100 A C -0.998 176.526 177.584 -0.100 0.000 1.071 100 A CA -0.746 51.060 52.037 -0.385 0.000 0.685 100 A CB 1.225 19.514 19.000 -1.185 0.000 1.285 100 A HN 1.046 nan 8.150 nan 0.000 0.405 101 R N -0.109 120.383 120.500 -0.012 0.000 2.787 101 R HA 0.858 5.198 4.340 0.000 0.000 0.271 101 R C -1.351 175.058 176.300 0.181 0.000 0.993 101 R CA -0.462 55.686 56.100 0.079 0.000 0.993 101 R CB 1.723 31.997 30.300 -0.043 0.000 1.155 101 R HN 0.403 nan 8.270 nan 0.000 0.486 102 T N 2.289 117.031 114.554 0.313 0.000 2.892 102 T HA 0.261 4.611 4.350 0.000 0.000 0.311 102 T C 0.017 174.947 174.700 0.384 0.000 1.033 102 T CA -0.726 61.593 62.100 0.363 0.000 0.991 102 T CB 1.078 70.292 68.868 0.576 0.000 0.981 102 T HN 0.549 nan 8.240 nan 0.000 0.457 103 V N 2.445 122.448 119.914 0.147 0.000 3.214 103 V HA 0.511 4.631 4.120 0.000 0.000 0.306 103 V C 1.703 177.685 176.094 -0.186 0.000 1.078 103 V CA -0.649 61.684 62.300 0.055 0.000 1.077 103 V CB 0.957 32.729 31.823 -0.085 0.000 1.121 103 V HN 0.816 nan 8.190 nan 0.000 0.468 104 R N 1.470 121.659 120.500 -0.519 0.000 2.115 104 R HA 0.213 4.553 4.340 0.000 0.000 0.230 104 R C 1.060 177.084 176.300 -0.460 0.000 1.111 104 R CA 1.255 56.697 56.100 -1.097 0.000 0.976 104 R CB -0.646 29.156 30.300 -0.830 0.000 0.870 104 R HN 1.635 nan 8.270 nan 0.000 0.445 105 G N -2.323 106.338 108.800 -0.232 0.000 2.795 105 G HA2 -0.212 3.749 3.960 0.000 0.000 0.664 105 G HA3 -0.212 3.749 3.960 0.000 0.000 0.664 105 G C 0.049 174.936 174.900 -0.021 0.000 1.381 105 G CA -0.127 44.906 45.100 -0.112 0.000 0.853 105 G HN 0.427 nan 8.290 nan 0.000 0.545 106 S N -0.374 115.319 115.700 -0.011 0.000 2.575 106 S HA 0.653 5.123 4.470 0.000 0.000 0.237 106 S C 0.566 175.187 174.600 0.035 0.000 0.975 106 S CA 1.370 59.588 58.200 0.030 0.000 0.960 106 S CB 0.106 63.303 63.200 -0.005 0.000 0.822 106 S HN 0.860 nan 8.310 nan 0.000 0.472 107 K N 0.679 121.055 120.400 -0.041 0.000 2.557 107 K HA 0.546 4.866 4.320 0.000 0.000 0.257 107 K C -0.876 175.384 176.600 -0.567 0.000 0.933 107 K CA -0.473 55.688 56.287 -0.210 0.000 0.820 107 K CB 1.298 33.708 32.500 -0.151 0.000 1.330 107 K HN 0.093 nan 8.250 nan 0.000 0.432 108 K N 3.245 123.247 120.400 -0.664 0.000 2.416 108 K HA 0.225 4.546 4.320 0.000 0.000 0.283 108 K C -2.252 174.123 176.600 -0.374 0.000 1.037 108 K CA -0.894 54.976 56.287 -0.696 0.000 0.995 108 K CB -0.595 31.641 32.500 -0.439 0.000 0.938 108 K HN 0.447 nan 8.250 nan 0.000 0.475 109 P HA 0.258 nan 4.420 nan 0.000 0.286 109 P C -1.114 175.968 177.300 -0.364 0.000 1.269 109 P CA -0.514 62.387 63.100 -0.332 0.000 0.787 109 P CB 0.229 31.812 31.700 -0.196 0.000 0.920 110 Y N 2.222 122.447 120.300 -0.125 0.000 2.511 110 Y HA 0.087 4.637 4.550 0.000 0.000 0.332 110 Y C 1.415 177.181 175.900 -0.224 0.000 1.177 110 Y CA 0.444 58.428 58.100 -0.193 0.000 1.422 110 Y CB -0.184 38.217 38.460 -0.100 0.000 1.271 110 Y HN 0.393 nan 8.280 nan 0.000 0.550 111 F N -0.589 119.244 119.950 -0.194 0.000 2.748 111 F HA -0.407 4.120 4.527 0.000 0.000 0.370 111 F C 0.936 176.350 175.800 -0.643 0.000 0.620 111 F CA 0.821 58.502 58.000 -0.532 0.000 1.233 111 F CB -2.033 36.369 39.000 -0.995 0.000 1.708 111 F HN 0.484 nan 8.300 nan 0.000 0.298 112 S N -1.240 114.261 115.700 -0.332 0.000 3.783 112 S HA 0.081 4.551 4.470 0.000 0.000 0.360 112 S C 1.279 175.740 174.600 -0.232 0.000 1.006 112 S CA 0.975 59.032 58.200 -0.240 0.000 1.115 112 S CB -1.694 61.410 63.200 -0.159 0.000 0.893 112 S HN 2.227 nan 8.310 nan 0.000 0.475 113 G N 0.569 109.195 108.800 -0.290 0.000 2.187 113 G HA2 -0.369 3.591 3.960 0.000 0.000 0.261 113 G HA3 -0.369 3.591 3.960 0.000 0.000 0.261 113 G C 0.313 175.273 174.900 0.101 0.000 1.000 113 G CA 0.390 45.443 45.100 -0.079 0.000 0.718 113 G HN 1.203 nan 8.290 nan 0.000 0.519 114 W N -2.389 118.858 121.300 -0.087 0.000 5.538 114 W HA -0.218 4.442 4.660 0.000 0.000 0.377 114 W C 1.130 177.567 176.519 -0.137 0.000 1.406 114 W CA 0.378 57.646 57.345 -0.128 0.000 0.940 114 W CB -2.102 27.195 29.460 -0.271 0.000 2.536 114 W HN 1.535 nan 8.180 nan 0.000 1.504 115 A N 0.892 123.716 122.820 0.006 0.000 2.567 115 A HA 0.317 4.637 4.320 0.000 0.000 0.240 115 A C 0.575 178.184 177.584 0.042 0.000 1.053 115 A CA 0.565 52.613 52.037 0.018 0.000 0.755 115 A CB 0.185 19.187 19.000 0.002 0.000 0.978 115 A HN 0.249 nan 8.150 nan 0.000 0.507 116 M N 3.133 122.771 119.600 0.063 0.000 2.111 116 M HA 0.162 4.642 4.480 0.000 0.000 0.351 116 M C 0.156 176.581 176.300 0.209 0.000 1.214 116 M CA -0.197 55.120 55.300 0.028 0.000 1.120 116 M CB 0.810 33.228 32.600 -0.304 0.000 1.443 116 M HN 0.860 nan 8.290 nan 0.000 0.429 117 D N 1.134 121.618 120.400 0.141 0.000 2.289 117 D HA -0.081 4.559 4.640 0.000 0.000 0.207 117 D C -0.244 176.205 176.300 0.249 0.000 0.966 117 D CA 0.830 54.925 54.000 0.158 0.000 0.868 117 D CB 0.255 41.097 40.800 0.069 0.000 0.943 117 D HN 0.469 nan 8.370 nan 0.000 0.514 118 Y N -0.729 119.630 120.300 0.098 0.000 2.470 118 Y HA 0.438 4.989 4.550 0.000 0.000 0.341 118 Y C -1.974 174.008 175.900 0.137 0.000 1.021 118 Y CA -1.400 56.782 58.100 0.137 0.000 1.025 118 Y CB 1.290 39.739 38.460 -0.019 0.000 1.266 118 Y HN -0.204 nan 8.280 nan 0.000 0.448 119 W N 4.147 125.142 121.300 -0.508 0.000 2.739 119 W HA 0.671 5.331 4.660 0.000 0.000 0.331 119 W C 0.259 176.611 176.519 -0.279 0.000 1.049 119 W CA -1.106 56.076 57.345 -0.272 0.000 1.234 119 W CB 1.758 31.023 29.460 -0.325 0.000 1.404 119 W HN 0.829 nan 8.180 nan 0.000 0.477 120 G N 1.393 110.327 108.800 0.224 0.000 2.684 120 G HA2 0.077 4.037 3.960 0.000 0.000 0.255 120 G HA3 0.077 4.037 3.960 0.000 0.000 0.255 120 G C 0.432 175.541 174.900 0.349 0.000 1.219 120 G CA -0.284 44.977 45.100 0.267 0.000 0.901 120 G HN 0.451 nan 8.290 nan 0.000 0.548 121 Q N -0.190 119.784 119.800 0.291 0.000 2.444 121 Q HA 0.191 4.531 4.340 0.000 0.000 0.206 121 Q C 1.312 177.512 176.000 0.333 0.000 0.948 121 Q CA 0.803 56.794 55.803 0.312 0.000 0.946 121 Q CB -0.078 28.770 28.738 0.184 0.000 1.027 121 Q HN 1.163 nan 8.270 nan 0.000 0.513 122 G N 0.344 109.301 108.800 0.260 0.000 2.712 122 G HA2 -0.183 3.777 3.960 0.000 0.000 0.686 122 G HA3 -0.183 3.777 3.960 0.000 0.000 0.686 122 G C -0.763 174.131 174.900 -0.009 0.000 1.321 122 G CA -0.155 44.878 45.100 -0.112 0.000 0.813 122 G HN 0.122 nan 8.290 nan 0.000 0.599 123 T N 0.212 114.774 114.554 0.013 0.000 2.921 123 T HA 0.537 4.887 4.350 0.000 0.000 0.297 123 T C -0.359 174.379 174.700 0.064 0.000 1.013 123 T CA -0.413 61.721 62.100 0.057 0.000 0.990 123 T CB 1.147 70.076 68.868 0.101 0.000 1.023 123 T HN 1.530 nan 8.240 nan 0.000 0.447 124 L N 6.796 128.038 121.223 0.030 0.000 2.369 124 L HA 0.572 4.912 4.340 0.000 0.000 0.279 124 L C -0.744 176.157 176.870 0.052 0.000 1.108 124 L CA 0.163 55.029 54.840 0.043 0.000 0.852 124 L CB 0.488 42.548 42.059 0.001 0.000 1.169 124 L HN 0.449 nan 8.230 nan 0.000 0.452 125 V N 4.918 124.906 119.914 0.123 0.000 2.370 125 V HA 0.450 4.570 4.120 0.000 0.000 0.283 125 V C 0.136 176.291 176.094 0.102 0.000 1.023 125 V CA -0.407 61.936 62.300 0.071 0.000 0.857 125 V CB 1.427 33.250 31.823 0.000 0.000 0.985 125 V HN 0.856 nan 8.190 nan 0.000 0.443 126 T N 4.692 119.281 114.554 0.058 0.000 2.786 126 T HA 0.452 4.803 4.350 0.000 0.000 0.283 126 T C -0.302 174.464 174.700 0.110 0.000 0.992 126 T CA -0.367 61.785 62.100 0.087 0.000 0.954 126 T CB 1.479 70.364 68.868 0.029 0.000 0.934 126 T HN 0.298 nan 8.240 nan 0.000 0.440 127 V N 3.541 123.538 119.914 0.138 0.000 2.318 127 V HA 0.711 4.832 4.120 0.000 0.000 0.271 127 V C 0.173 176.363 176.094 0.160 0.000 1.030 127 V CA -0.311 62.066 62.300 0.128 0.000 0.844 127 V CB 0.775 32.665 31.823 0.113 0.000 1.015 127 V HN 0.925 nan 8.190 nan 0.000 0.460 128 S N 2.758 118.561 115.700 0.172 0.000 2.537 128 S HA 0.349 4.819 4.470 0.000 0.000 0.271 128 S C 0.793 175.458 174.600 0.110 0.000 1.148 128 S CA 0.116 58.417 58.200 0.168 0.000 0.868 128 S CB 2.147 65.552 63.200 0.342 0.000 1.115 128 S HN 0.866 nan 8.310 nan 0.000 0.461 129 S N 2.234 117.955 115.700 0.035 0.000 2.527 129 S HA 0.359 4.829 4.470 0.000 0.000 0.222 129 S C 0.894 175.480 174.600 -0.022 0.000 0.985 129 S CA 0.300 58.505 58.200 0.009 0.000 0.921 129 S CB -0.340 62.853 63.200 -0.013 0.000 0.772 129 S HN 1.182 nan 8.310 nan 0.000 0.529 130 A N 1.786 124.545 122.820 -0.103 0.000 2.477 130 A HA 0.563 4.883 4.320 0.000 0.000 0.246 130 A C 0.540 178.123 177.584 -0.001 0.000 1.078 130 A CA -0.345 51.548 52.037 -0.239 0.000 0.770 130 A CB 0.135 18.616 19.000 -0.865 0.000 1.011 130 A HN 0.345 nan 8.150 nan 0.000 0.494 131 S N 0.613 116.326 115.700 0.022 0.000 2.592 131 S HA 0.394 4.864 4.470 0.000 0.000 0.271 131 S C 0.933 175.694 174.600 0.268 0.000 1.326 131 S CA 0.151 58.426 58.200 0.126 0.000 1.024 131 S CB 0.519 63.764 63.200 0.074 0.000 0.921 131 S HN 1.033 nan 8.310 nan 0.000 0.527 132 T N 0.691 115.405 114.554 0.267 0.000 2.928 132 T HA 0.309 4.659 4.350 0.000 0.000 0.305 132 T C -0.411 174.450 174.700 0.268 0.000 1.035 132 T CA -0.358 61.926 62.100 0.307 0.000 1.145 132 T CB 0.103 69.090 68.868 0.198 0.000 0.963 132 T HN 0.595 nan 8.240 nan 0.000 0.545 133 K N 1.735 122.335 120.400 0.333 0.000 2.535 133 K HA 0.556 4.876 4.320 0.000 0.000 0.251 133 K C 0.050 176.772 176.600 0.204 0.000 0.942 133 K CA -0.761 55.665 56.287 0.232 0.000 0.798 133 K CB 1.640 34.251 32.500 0.184 0.000 1.267 133 K HN 0.908 nan 8.250 nan 0.000 0.434 134 G N 3.405 112.290 108.800 0.142 0.000 2.507 134 G HA2 0.410 4.370 3.960 0.000 0.000 0.271 134 G HA3 0.410 4.370 3.960 0.000 0.000 0.271 134 G C -2.451 172.436 174.900 -0.021 0.000 1.189 134 G CA -1.242 43.887 45.100 0.048 0.000 0.859 134 G HN 0.463 nan 8.290 nan 0.000 0.542 135 P HA 0.214 nan 4.420 nan 0.000 0.274 135 P C -0.306 176.935 177.300 -0.098 0.000 1.231 135 P CA -0.308 62.764 63.100 -0.046 0.000 0.790 135 P CB 1.314 32.923 31.700 -0.152 0.000 0.951 136 S N 0.506 116.130 115.700 -0.128 0.000 2.554 136 S HA 0.378 4.848 4.470 0.000 0.000 0.278 136 S C -0.025 174.234 174.600 -0.568 0.000 1.242 136 S CA -0.574 57.403 58.200 -0.372 0.000 1.051 136 S CB 0.658 63.619 63.200 -0.398 0.000 0.986 136 S HN 0.225 nan 8.310 nan 0.000 0.502 137 V N 4.134 123.647 119.914 -0.668 0.000 2.378 137 V HA 0.509 4.629 4.120 0.000 0.000 0.288 137 V C -1.179 174.589 176.094 -0.543 0.000 1.016 137 V CA -0.568 61.449 62.300 -0.472 0.000 0.840 137 V CB 0.477 32.149 31.823 -0.252 0.000 0.994 137 V HN 0.719 nan 8.190 nan 0.000 0.431 138 F N 6.135 126.106 119.950 0.035 0.000 2.495 138 F HA 0.644 5.171 4.527 0.000 0.000 0.327 138 F C -2.142 173.696 175.800 0.063 0.000 1.103 138 F CA -2.967 55.060 58.000 0.045 0.000 0.949 138 F CB 2.036 41.065 39.000 0.048 0.000 1.142 138 F HN 0.276 nan 8.300 nan 0.000 0.457 139 P HA 0.197 nan 4.420 nan 0.000 0.275 139 P C -0.794 176.622 177.300 0.193 0.000 1.228 139 P CA -0.145 63.078 63.100 0.204 0.000 0.786 139 P CB 1.171 32.972 31.700 0.169 0.000 0.927 140 L N 2.115 123.454 121.223 0.192 0.000 2.417 140 L HA 0.401 4.742 4.340 0.000 0.000 0.258 140 L C 0.966 177.906 176.870 0.116 0.000 1.088 140 L CA -0.870 54.058 54.840 0.146 0.000 0.975 140 L CB 0.243 42.395 42.059 0.154 0.000 1.341 140 L HN 0.370 nan 8.230 nan 0.000 0.431 141 A N 4.161 127.039 122.820 0.096 0.000 2.565 141 A HA 0.370 4.690 4.320 0.000 0.000 0.237 141 A C -1.773 175.836 177.584 0.043 0.000 1.053 141 A CA -0.704 51.378 52.037 0.075 0.000 0.755 141 A CB -0.500 18.540 19.000 0.066 0.000 0.980 141 A HN 0.402 nan 8.150 nan 0.000 0.506 152 A N 1.873 124.655 122.820 -0.063 0.000 2.324 152 A HA 0.961 5.281 4.320 0.000 0.000 0.330 152 A C 0.029 177.544 177.584 -0.115 0.000 1.165 152 A CA -0.560 51.432 52.037 -0.075 0.000 0.813 152 A CB 1.037 19.991 19.000 -0.076 0.000 1.197 152 A HN 1.230 nan 8.150 nan 0.000 0.484 153 A N 1.338 124.104 122.820 -0.090 0.000 2.312 153 A HA 0.786 5.106 4.320 0.000 0.000 0.326 153 A C -0.419 177.096 177.584 -0.115 0.000 1.172 153 A CA -0.360 51.613 52.037 -0.106 0.000 0.821 153 A CB 0.266 19.242 19.000 -0.040 0.000 1.166 153 A HN 1.877 nan 8.150 nan 0.000 0.493 154 L N -0.667 120.451 121.223 -0.176 0.000 2.491 154 L HA 1.083 5.423 4.340 0.000 0.000 0.254 154 L C 0.019 176.842 176.870 -0.078 0.000 1.048 154 L CA -0.055 54.714 54.840 -0.118 0.000 0.855 154 L CB 1.400 43.353 42.059 -0.177 0.000 1.466 154 L HN 1.313 nan 8.230 nan 0.000 0.409 155 G N -1.402 107.483 108.800 0.141 0.000 2.427 155 G HA2 0.569 4.529 3.960 0.000 0.000 0.306 155 G HA3 0.569 4.529 3.960 0.000 0.000 0.306 155 G C -1.648 173.554 174.900 0.504 0.000 1.280 155 G CA -0.104 45.247 45.100 0.419 0.000 0.837 155 G HN 1.482 nan 8.290 nan 0.000 0.482 156 c N -1.135 117.740 118.600 0.458 0.000 2.698 156 c HA 0.831 5.401 4.570 0.000 0.000 0.309 156 c C -0.506 173.714 174.090 0.217 0.000 1.186 156 c CA -1.152 55.323 56.329 0.243 0.000 1.474 156 c CB 0.570 43.120 42.510 0.067 0.000 2.020 156 c HN 1.089 nan 8.230 nan 0.000 0.474 157 L N 3.595 124.945 121.223 0.211 0.000 2.260 157 L HA 0.652 4.992 4.340 0.000 0.000 0.289 157 L C -0.308 176.662 176.870 0.166 0.000 1.057 157 L CA -0.023 54.949 54.840 0.220 0.000 0.811 157 L CB 0.973 43.193 42.059 0.269 0.000 1.184 157 L HN 0.699 nan 8.230 nan 0.000 0.429 158 V N 6.017 126.016 119.914 0.142 0.000 2.304 158 V HA 0.370 4.490 4.120 0.000 0.000 0.262 158 V C 0.274 176.494 176.094 0.210 0.000 1.061 158 V CA -0.487 61.863 62.300 0.083 0.000 0.872 158 V CB 0.284 32.116 31.823 0.015 0.000 1.077 158 V HN 0.732 nan 8.190 nan 0.000 0.480 159 K N 3.013 123.520 120.400 0.177 0.000 2.221 159 K HA 0.417 4.737 4.320 0.000 0.000 0.258 159 K C -0.769 175.962 176.600 0.218 0.000 0.944 159 K CA -0.567 55.863 56.287 0.238 0.000 0.823 159 K CB 1.060 33.747 32.500 0.311 0.000 1.113 159 K HN 0.636 nan 8.250 nan 0.000 0.431 160 D N 2.179 122.681 120.400 0.171 0.000 2.872 160 D HA -0.201 4.439 4.640 0.000 0.000 0.248 160 D C -1.257 175.120 176.300 0.129 0.000 1.104 160 D CA 1.143 55.201 54.000 0.096 0.000 0.784 160 D CB -1.371 39.491 40.800 0.103 0.000 1.036 160 D HN 0.499 nan 8.370 nan 0.000 0.426 161 Y N -1.457 118.881 120.300 0.063 0.000 2.602 161 Y HA 0.831 5.382 4.550 0.000 0.000 0.342 161 Y C -1.069 174.980 175.900 0.250 0.000 1.029 161 Y CA -1.735 56.356 58.100 -0.015 0.000 1.080 161 Y CB 1.604 39.842 38.460 -0.370 0.000 1.284 161 Y HN -0.035 nan 8.280 nan 0.000 0.485 162 F N 2.856 122.926 119.950 0.200 0.000 2.654 162 F HA 0.610 5.137 4.527 0.000 0.000 0.314 162 F C -2.997 173.055 175.800 0.420 0.000 1.116 162 F CA -1.997 56.182 58.000 0.298 0.000 1.017 162 F CB 2.260 41.354 39.000 0.156 0.000 1.285 162 F HN 0.465 nan 8.300 nan 0.000 0.448 163 P HA 0.205 nan 4.420 nan 0.000 0.306 163 P C -0.880 176.391 177.300 -0.048 0.000 1.309 163 P CA -0.204 62.410 63.100 -0.810 0.000 0.759 163 P CB 0.919 32.088 31.700 -0.885 0.000 1.314 164 E N 0.226 120.250 120.200 -0.294 0.000 2.404 164 E HA 0.170 4.521 4.350 0.000 0.000 0.261 164 E C -1.752 174.796 176.600 -0.087 0.000 1.074 164 E CA -0.776 55.525 56.400 -0.165 0.000 0.917 164 E CB -0.353 29.125 29.700 -0.369 0.000 0.965 164 E HN 0.426 nan 8.360 nan 0.000 0.433 165 P HA 0.319 nan 4.420 nan 0.000 0.288 165 P C -0.841 176.467 177.300 0.014 0.000 1.297 165 P CA -0.595 62.496 63.100 -0.015 0.000 0.864 165 P CB 1.251 32.927 31.700 -0.040 0.000 1.237 166 V N -3.480 116.396 119.914 -0.064 0.000 2.960 166 V HA 0.917 5.037 4.120 0.000 0.000 0.315 166 V C -0.228 175.807 176.094 -0.097 0.000 1.087 166 V CA -0.753 61.454 62.300 -0.154 0.000 0.982 166 V CB 1.203 32.755 31.823 -0.451 0.000 1.039 166 V HN 0.832 nan 8.190 nan 0.000 0.437 167 T N -0.498 113.998 114.554 -0.097 0.000 2.893 167 T HA 0.846 5.196 4.350 0.000 0.000 0.291 167 T C -0.832 173.812 174.700 -0.093 0.000 1.028 167 T CA -0.688 61.370 62.100 -0.070 0.000 0.995 167 T CB 1.643 70.479 68.868 -0.054 0.000 1.051 167 T HN 1.009 nan 8.240 nan 0.000 0.470 168 V N 2.393 122.262 119.914 -0.074 0.000 2.656 168 V HA 0.831 4.951 4.120 0.000 0.000 0.307 168 V C 0.086 176.125 176.094 -0.091 0.000 1.051 168 V CA -0.824 61.403 62.300 -0.122 0.000 0.893 168 V CB 1.763 33.517 31.823 -0.115 0.000 0.999 168 V HN 1.304 nan 8.190 nan 0.000 0.426 169 S N 1.995 117.598 115.700 -0.162 0.000 2.671 169 S HA 0.833 5.303 4.470 0.000 0.000 0.299 169 S C -1.716 172.740 174.600 -0.240 0.000 1.116 169 S CA -0.782 57.371 58.200 -0.077 0.000 0.912 169 S CB 1.897 65.078 63.200 -0.032 0.000 1.130 169 S HN 0.550 nan 8.310 nan 0.000 0.501 170 W N 0.734 122.042 121.300 0.013 0.000 2.632 170 W HA 0.530 5.190 4.660 0.000 0.000 0.328 170 W C -0.120 176.421 176.519 0.036 0.000 1.044 170 W CA -0.297 57.072 57.345 0.039 0.000 1.225 170 W CB 0.826 30.321 29.460 0.058 0.000 1.396 170 W HN 0.817 nan 8.180 nan 0.000 0.499 171 N N 1.838 120.679 118.700 0.235 0.000 2.707 171 N HA -0.249 4.491 4.740 0.000 0.000 0.253 171 N C 0.169 175.721 175.510 0.070 0.000 0.998 171 N CA 1.725 54.854 53.050 0.132 0.000 0.751 171 N CB -1.636 36.936 38.487 0.141 0.000 0.920 171 N HN 0.550 nan 8.380 nan 0.000 0.539 172 S N -3.062 112.659 115.700 0.034 0.000 3.561 172 S HA -0.140 4.330 4.470 0.000 0.000 0.318 172 S C 1.258 175.872 174.600 0.023 0.000 1.181 172 S CA 1.777 59.983 58.200 0.010 0.000 0.916 172 S CB -1.568 61.634 63.200 0.003 0.000 0.966 172 S HN 1.671 nan 8.310 nan 0.000 0.550 173 G N -0.782 108.048 108.800 0.050 0.000 2.159 173 G HA2 -0.055 3.905 3.960 0.000 0.000 0.227 173 G HA3 -0.055 3.905 3.960 0.000 0.000 0.227 173 G C 0.737 175.672 174.900 0.058 0.000 0.986 173 G CA 0.888 46.019 45.100 0.053 0.000 0.651 173 G HN 1.601 nan 8.290 nan 0.000 0.523 174 A N -0.826 122.035 122.820 0.067 0.000 1.935 174 A HA 0.604 4.924 4.320 0.000 0.000 0.214 174 A C 1.243 178.870 177.584 0.072 0.000 1.178 174 A CA 1.518 53.588 52.037 0.056 0.000 0.640 174 A CB 0.046 19.071 19.000 0.042 0.000 0.825 174 A HN 1.228 nan 8.150 nan 0.000 0.447 175 L N 1.821 123.116 121.223 0.121 0.000 2.282 175 L HA 0.361 4.701 4.340 0.000 0.000 0.287 175 L C 1.128 178.065 176.870 0.111 0.000 1.075 175 L CA 1.031 55.947 54.840 0.127 0.000 0.839 175 L CB 0.725 42.912 42.059 0.212 0.000 1.219 175 L HN 0.361 nan 8.230 nan 0.000 0.434 176 T N -0.865 113.715 114.554 0.044 0.000 2.987 176 T HA 0.145 4.495 4.350 0.000 0.000 0.248 176 T C 0.860 175.528 174.700 -0.053 0.000 0.997 176 T CA 0.417 62.526 62.100 0.015 0.000 1.013 176 T CB -0.084 68.793 68.868 0.015 0.000 1.077 176 T HN 0.471 nan 8.240 nan 0.000 0.483 177 S N 0.765 116.430 115.700 -0.058 0.000 2.505 177 S HA 0.469 4.940 4.470 0.000 0.000 0.276 177 S C 1.498 176.007 174.600 -0.153 0.000 1.274 177 S CA 0.528 58.674 58.200 -0.091 0.000 1.053 177 S CB -0.376 62.792 63.200 -0.055 0.000 0.919 177 S HN 1.401 nan 8.310 nan 0.000 0.490 178 G N 3.040 111.710 108.800 -0.217 0.000 2.159 178 G HA2 -0.218 3.742 3.960 0.000 0.000 0.256 178 G HA3 -0.218 3.742 3.960 0.000 0.000 0.256 178 G C 0.047 174.687 174.900 -0.434 0.000 0.977 178 G CA 0.085 45.012 45.100 -0.289 0.000 0.652 178 G HN 1.013 nan 8.290 nan 0.000 0.531 179 V N 2.528 122.189 119.914 -0.423 0.000 2.530 179 V HA 0.482 4.602 4.120 0.000 0.000 0.282 179 V C 0.200 175.980 176.094 -0.524 0.000 1.048 179 V CA -0.445 61.631 62.300 -0.374 0.000 0.997 179 V CB 1.223 32.960 31.823 -0.143 0.000 0.987 179 V HN 0.348 nan 8.190 nan 0.000 0.477 180 H N 2.399 121.370 119.070 -0.165 0.000 2.800 180 H HA 0.376 4.933 4.556 0.000 0.000 0.322 180 H C -0.401 174.716 175.328 -0.353 0.000 0.979 180 H CA -0.428 55.432 56.048 -0.313 0.000 1.277 180 H CB 1.864 31.348 29.762 -0.463 0.000 1.484 180 H HN 0.536 nan 8.280 nan 0.000 0.512 181 T N 5.117 119.584 114.554 -0.146 0.000 2.770 181 T HA 0.268 4.618 4.350 0.000 0.000 0.297 181 T C 0.279 174.910 174.700 -0.115 0.000 0.997 181 T CA -0.496 61.575 62.100 -0.048 0.000 0.949 181 T CB -0.061 68.842 68.868 0.058 0.000 0.941 181 T HN 0.168 nan 8.240 nan 0.000 0.457 182 F N 4.800 124.831 119.950 0.135 0.000 2.429 182 F HA 0.341 4.868 4.527 0.000 0.000 0.348 182 F C -1.482 174.381 175.800 0.105 0.000 1.109 182 F CA -2.350 55.716 58.000 0.109 0.000 1.232 182 F CB 0.146 39.207 39.000 0.101 0.000 1.157 182 F HN 0.333 nan 8.300 nan 0.000 0.564 183 P HA 0.076 nan 4.420 nan 0.000 0.266 183 P C -0.762 176.675 177.300 0.227 0.000 1.195 183 P CA -0.324 62.897 63.100 0.202 0.000 0.768 183 P CB 0.323 32.120 31.700 0.160 0.000 0.838 184 A N 3.172 126.119 122.820 0.211 0.000 2.565 184 A HA 0.315 4.635 4.320 0.000 0.000 0.237 184 A C 0.499 178.239 177.584 0.258 0.000 1.053 184 A CA -0.088 52.104 52.037 0.258 0.000 0.755 184 A CB -0.457 18.680 19.000 0.229 0.000 0.980 184 A HN 0.485 nan 8.150 nan 0.000 0.506 185 V N 1.768 121.824 119.914 0.237 0.000 2.513 185 V HA 0.665 4.785 4.120 0.000 0.000 0.299 185 V C -0.189 175.978 176.094 0.121 0.000 1.035 185 V CA -1.168 61.235 62.300 0.172 0.000 0.889 185 V CB 1.305 33.181 31.823 0.088 0.000 0.988 185 V HN 0.820 nan 8.190 nan 0.000 0.440 186 L N 4.667 125.898 121.223 0.013 0.000 2.361 186 L HA 0.408 4.748 4.340 0.000 0.000 0.278 186 L C 0.512 177.289 176.870 -0.155 0.000 1.113 186 L CA 0.699 55.379 54.840 -0.267 0.000 0.849 186 L CB 0.523 42.398 42.059 -0.307 0.000 1.155 186 L HN 0.909 nan 8.230 nan 0.000 0.452 187 Q N 1.885 121.582 119.800 -0.172 0.000 2.318 187 Q HA 0.196 4.536 4.340 0.000 0.000 0.222 187 Q C 1.257 177.192 176.000 -0.109 0.000 1.003 187 Q CA 0.308 56.050 55.803 -0.102 0.000 0.936 187 Q CB 0.711 29.403 28.738 -0.077 0.000 1.204 187 Q HN 0.811 nan 8.270 nan 0.000 0.524 188 S N -0.713 114.942 115.700 -0.075 0.000 2.447 188 S HA -0.166 4.304 4.470 0.000 0.000 0.233 188 S C 1.828 176.379 174.600 -0.082 0.000 1.006 188 S CA 0.985 59.143 58.200 -0.070 0.000 0.957 188 S CB -0.349 62.822 63.200 -0.049 0.000 0.773 188 S HN 0.679 nan 8.310 nan 0.000 0.507 189 S N 1.297 116.946 115.700 -0.085 0.000 2.469 189 S HA 0.204 4.674 4.470 0.000 0.000 0.238 189 S C 1.808 176.323 174.600 -0.140 0.000 0.998 189 S CA 0.927 59.070 58.200 -0.094 0.000 0.957 189 S CB -1.129 62.026 63.200 -0.074 0.000 0.764 189 S HN 1.517 nan 8.310 nan 0.000 0.514 190 G N 0.253 108.947 108.800 -0.177 0.000 2.176 190 G HA2 -0.215 3.745 3.960 0.000 0.000 0.253 190 G HA3 -0.215 3.745 3.960 0.000 0.000 0.253 190 G C -0.114 174.599 174.900 -0.312 0.000 0.979 190 G CA 0.339 45.288 45.100 -0.252 0.000 0.641 190 G HN 0.569 nan 8.290 nan 0.000 0.530 191 L N 0.021 121.097 121.223 -0.245 0.000 2.322 191 L HA 0.649 4.989 4.340 0.000 0.000 0.279 191 L C 0.580 177.257 176.870 -0.321 0.000 1.036 191 L CA -1.502 53.220 54.840 -0.196 0.000 0.807 191 L CB 0.932 42.939 42.059 -0.086 0.000 1.226 191 L HN 0.070 nan 8.230 nan 0.000 0.433 192 Y N 0.845 120.961 120.300 -0.306 0.000 2.314 192 Y HA 0.377 4.928 4.550 0.000 0.000 0.334 192 Y C 0.655 176.287 175.900 -0.446 0.000 1.266 192 Y CA 0.269 58.067 58.100 -0.504 0.000 1.391 192 Y CB 1.494 39.342 38.460 -1.020 0.000 1.306 192 Y HN 0.465 nan 8.280 nan 0.000 0.558 193 S N 1.930 117.661 115.700 0.052 0.000 2.535 193 S HA 0.764 5.234 4.470 0.000 0.000 0.272 193 S C -1.891 172.872 174.600 0.272 0.000 1.149 193 S CA -0.697 57.623 58.200 0.200 0.000 0.888 193 S CB 0.532 63.806 63.200 0.124 0.000 1.110 193 S HN 0.593 nan 8.310 nan 0.000 0.463 194 L N 0.817 122.230 121.223 0.316 0.000 2.568 194 L HA 0.926 5.266 4.340 0.000 0.000 0.257 194 L C -0.838 176.186 176.870 0.258 0.000 1.024 194 L CA -0.481 54.526 54.840 0.278 0.000 0.854 194 L CB 1.578 43.822 42.059 0.308 0.000 1.460 194 L HN 0.406 nan 8.230 nan 0.000 0.409 195 S N 0.256 116.139 115.700 0.305 0.000 2.503 195 S HA 0.774 5.244 4.470 0.000 0.000 0.301 195 S C -0.845 174.019 174.600 0.440 0.000 1.087 195 S CA -0.550 57.852 58.200 0.337 0.000 1.042 195 S CB 1.637 65.014 63.200 0.295 0.000 1.043 195 S HN 0.835 nan 8.310 nan 0.000 0.489 196 S N 2.112 118.031 115.700 0.365 0.000 2.454 196 S HA 0.752 5.222 4.470 0.000 0.000 0.306 196 S C -0.497 174.388 174.600 0.474 0.000 1.100 196 S CA -0.625 57.812 58.200 0.393 0.000 1.087 196 S CB 0.396 63.831 63.200 0.390 0.000 1.019 196 S HN 0.669 nan 8.310 nan 0.000 0.480 197 V N 2.433 122.528 119.914 0.302 0.000 3.046 197 V HA 0.993 5.113 4.120 0.000 0.000 0.316 197 V C -0.646 175.324 176.094 -0.207 0.000 1.104 197 V CA -0.729 61.639 62.300 0.115 0.000 1.006 197 V CB 1.558 33.494 31.823 0.188 0.000 1.058 197 V HN 0.690 nan 8.190 nan 0.000 0.440 198 V N 2.032 121.690 119.914 -0.427 0.000 2.817 198 V HA 0.738 4.858 4.120 0.000 0.000 0.303 198 V C -0.129 175.719 176.094 -0.410 0.000 1.151 198 V CA 0.521 62.483 62.300 -0.563 0.000 0.929 198 V CB 2.601 33.803 31.823 -1.035 0.000 1.030 198 V HN 1.452 nan 8.190 nan 0.000 0.427 199 T N 3.704 118.087 114.554 -0.285 0.000 2.902 199 T HA 0.874 5.224 4.350 0.000 0.000 0.283 199 T C -0.409 174.155 174.700 -0.226 0.000 1.009 199 T CA -0.259 61.711 62.100 -0.216 0.000 1.051 199 T CB 1.566 70.368 68.868 -0.110 0.000 0.999 199 T HN 1.623 nan 8.240 nan 0.000 0.474 200 V N -1.684 118.106 119.914 -0.207 0.000 3.188 200 V HA 0.773 4.894 4.120 0.000 0.000 0.305 200 V C -3.285 172.759 176.094 -0.084 0.000 1.232 200 V CA -3.107 59.098 62.300 -0.159 0.000 1.043 200 V CB 1.417 33.068 31.823 -0.286 0.000 1.068 200 V HN 0.676 nan 8.190 nan 0.000 0.439 201 P HA 0.222 nan 4.420 nan 0.000 0.268 201 P C 0.946 178.248 177.300 0.003 0.000 1.205 201 P CA 0.475 63.572 63.100 -0.004 0.000 0.771 201 P CB 0.933 32.643 31.700 0.017 0.000 0.858 202 S N 0.849 116.547 115.700 -0.003 0.000 2.447 202 S HA -0.143 4.327 4.470 0.000 0.000 0.233 202 S C 1.662 176.277 174.600 0.025 0.000 1.006 202 S CA 1.267 59.469 58.200 0.004 0.000 0.957 202 S CB -1.154 62.045 63.200 -0.002 0.000 0.773 202 S HN 0.532 nan 8.310 nan 0.000 0.507 203 S N 2.167 117.883 115.700 0.027 0.000 2.489 203 S HA -0.024 4.446 4.470 0.000 0.000 0.228 203 S C 1.833 176.461 174.600 0.048 0.000 0.995 203 S CA 0.723 58.942 58.200 0.031 0.000 0.934 203 S CB -0.671 62.542 63.200 0.022 0.000 0.771 203 S HN 0.728 nan 8.310 nan 0.000 0.522 204 S N 1.170 116.913 115.700 0.072 0.000 2.562 204 S HA 0.250 4.720 4.470 0.000 0.000 0.221 204 S C 1.621 176.321 174.600 0.166 0.000 0.975 204 S CA -0.140 58.125 58.200 0.109 0.000 0.918 204 S CB -0.667 62.628 63.200 0.157 0.000 0.772 204 S HN 0.502 nan 8.310 nan 0.000 0.531 205 L N 1.048 122.359 121.223 0.147 0.000 2.093 205 L HA 0.057 4.397 4.340 0.000 0.000 0.208 205 L C 2.881 179.822 176.870 0.119 0.000 1.085 205 L CA 1.283 56.223 54.840 0.167 0.000 0.755 205 L CB -0.993 41.122 42.059 0.094 0.000 0.904 205 L HN 0.559 nan 8.230 nan 0.000 0.435 206 G N -0.815 108.030 108.800 0.074 0.000 2.421 206 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 206 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 206 G C 1.605 176.526 174.900 0.035 0.000 1.143 206 G CA 1.269 46.399 45.100 0.050 0.000 0.784 206 G HN 0.456 nan 8.290 nan 0.000 0.541 207 T N -2.907 111.663 114.554 0.027 0.000 2.990 207 T HA 0.259 4.609 4.350 0.000 0.000 0.249 207 T C 0.902 175.579 174.700 -0.038 0.000 1.039 207 T CA 0.198 62.297 62.100 -0.000 0.000 1.036 207 T CB 0.258 69.127 68.868 0.002 0.000 0.994 207 T HN 0.310 nan 8.240 nan 0.000 0.489 208 Q N 2.668 122.427 119.800 -0.068 0.000 2.274 208 Q HA 0.526 4.866 4.340 0.000 0.000 0.260 208 Q C -0.730 175.073 176.000 -0.329 0.000 0.974 208 Q CA -0.551 55.117 55.803 -0.226 0.000 0.876 208 Q CB 1.586 30.136 28.738 -0.315 0.000 1.297 208 Q HN 0.366 nan 8.270 nan 0.000 0.446 209 T N 1.023 115.369 114.554 -0.347 0.000 2.837 209 T HA 0.503 4.853 4.350 0.000 0.000 0.285 209 T C -0.920 173.557 174.700 -0.373 0.000 0.984 209 T CA -0.438 61.525 62.100 -0.228 0.000 1.049 209 T CB 0.490 69.308 68.868 -0.084 0.000 0.947 209 T HN 0.469 nan 8.240 nan 0.000 0.472 210 Y N 1.737 122.111 120.300 0.124 0.000 2.338 210 Y HA 0.600 5.151 4.550 0.000 0.000 0.328 210 Y C -0.176 175.897 175.900 0.287 0.000 0.965 210 Y CA -1.350 56.885 58.100 0.226 0.000 1.208 210 Y CB 1.183 39.761 38.460 0.197 0.000 1.132 210 Y HN 0.608 nan 8.280 nan 0.000 0.469 211 I N 3.971 124.774 120.570 0.388 0.000 2.466 211 I HA 0.396 4.566 4.170 0.000 0.000 0.289 211 I C -0.545 175.516 176.117 -0.094 0.000 1.026 211 I CA -0.880 60.501 61.300 0.136 0.000 1.078 211 I CB 1.299 39.327 38.000 0.046 0.000 1.249 211 I HN 0.654 nan 8.210 nan 0.000 0.429 212 c N 3.203 121.495 118.600 -0.513 0.000 2.365 212 c HA 0.624 5.195 4.570 0.000 0.000 0.351 212 c C -0.277 173.508 174.090 -0.508 0.000 1.240 212 c CA -0.760 54.949 56.329 -1.035 0.000 2.062 212 c CB -0.134 41.428 42.510 -1.581 0.000 2.387 212 c HN 0.832 nan 8.230 nan 0.000 0.537 213 N N 2.090 120.526 118.700 -0.440 0.000 2.511 213 N HA 0.536 5.276 4.740 0.000 0.000 0.249 213 N C -1.088 174.288 175.510 -0.224 0.000 0.971 213 N CA -0.500 52.401 53.050 -0.247 0.000 0.938 213 N CB 1.702 40.093 38.487 -0.161 0.000 1.131 213 N HN 0.628 nan 8.380 nan 0.000 0.505 214 V N 1.970 121.768 119.914 -0.193 0.000 2.394 214 V HA 0.389 4.509 4.120 0.000 0.000 0.282 214 V C -0.218 175.803 176.094 -0.122 0.000 1.031 214 V CA -0.707 61.491 62.300 -0.170 0.000 0.881 214 V CB 1.197 32.911 31.823 -0.182 0.000 0.982 214 V HN 0.665 nan 8.190 nan 0.000 0.451 215 N N 2.580 121.216 118.700 -0.106 0.000 2.442 215 N HA 0.262 5.002 4.740 0.000 0.000 0.274 215 N C -0.908 174.572 175.510 -0.050 0.000 1.002 215 N CA -0.401 52.606 53.050 -0.072 0.000 0.910 215 N CB 1.058 39.505 38.487 -0.068 0.000 1.244 215 N HN 0.838 nan 8.380 nan 0.000 0.492 216 H N 2.777 121.758 119.070 -0.149 0.000 2.539 216 H HA 0.081 4.637 4.556 0.000 0.000 0.247 216 H C 0.785 176.063 175.328 -0.084 0.000 1.363 216 H CA -0.150 55.806 56.048 -0.153 0.000 1.371 216 H CB 0.766 30.421 29.762 -0.178 0.000 1.438 216 H HN 0.408 nan 8.280 nan 0.000 0.523 217 K N 3.526 123.771 120.400 -0.258 0.000 2.089 217 K HA -0.076 4.244 4.320 0.000 0.000 0.210 217 K C -1.244 175.185 176.600 -0.285 0.000 1.048 217 K CA 1.565 57.724 56.287 -0.213 0.000 0.926 217 K CB -0.989 31.422 32.500 -0.149 0.000 0.714 217 K HN 0.548 nan 8.250 nan 0.000 0.448 218 P HA -0.069 nan 4.420 nan 0.000 0.219 218 P C 1.185 178.362 177.300 -0.205 0.000 1.146 218 P CA 1.841 64.731 63.100 -0.350 0.000 0.808 218 P CB -0.098 31.359 31.700 -0.405 0.000 0.779 219 S N -2.874 112.702 115.700 -0.207 0.000 2.539 219 S HA 0.160 4.631 4.470 0.000 0.000 0.221 219 S C 0.744 175.365 174.600 0.036 0.000 0.987 219 S CA -0.100 58.141 58.200 0.068 0.000 0.929 219 S CB -1.069 62.334 63.200 0.340 0.000 0.832 219 S HN 0.001 nan 8.310 nan 0.000 0.492 220 N N 1.339 120.018 118.700 -0.034 0.000 2.725 220 N HA -0.151 4.590 4.740 0.000 0.000 0.251 220 N C -1.219 174.295 175.510 0.007 0.000 1.031 220 N CA 1.137 54.174 53.050 -0.022 0.000 0.720 220 N CB -1.722 36.757 38.487 -0.014 0.000 0.930 220 N HN 0.527 nan 8.380 nan 0.000 0.543 221 T N 0.271 114.844 114.554 0.030 0.000 2.770 221 T HA 0.407 4.757 4.350 0.000 0.000 0.283 221 T C -0.465 174.234 174.700 -0.001 0.000 0.988 221 T CA -0.575 61.545 62.100 0.033 0.000 0.957 221 T CB 1.669 70.581 68.868 0.072 0.000 0.930 221 T HN 0.217 nan 8.240 nan 0.000 0.443 222 K N 3.082 123.468 120.400 -0.024 0.000 2.376 222 K HA 0.728 5.048 4.320 0.000 0.000 0.257 222 K C -1.166 175.400 176.600 -0.057 0.000 0.939 222 K CA -0.666 55.594 56.287 -0.045 0.000 0.809 222 K CB 1.227 33.701 32.500 -0.043 0.000 1.121 222 K HN 0.541 nan 8.250 nan 0.000 0.425 223 V N 2.995 122.860 119.914 -0.082 0.000 2.709 223 V HA 0.533 4.653 4.120 0.000 0.000 0.308 223 V C -1.012 175.015 176.094 -0.113 0.000 1.062 223 V CA -1.069 61.175 62.300 -0.094 0.000 0.901 223 V CB 2.243 33.997 31.823 -0.115 0.000 1.003 223 V HN 0.886 nan 8.190 nan 0.000 0.425 224 D N 2.952 123.294 120.400 -0.096 0.000 2.408 224 D HA 0.549 5.189 4.640 0.000 0.000 0.243 224 D C -0.583 175.665 176.300 -0.087 0.000 1.075 224 D CA -0.534 53.405 54.000 -0.102 0.000 0.832 224 D CB 2.422 43.179 40.800 -0.072 0.000 1.162 224 D HN 0.413 nan 8.370 nan 0.000 0.515 225 K N 1.619 121.955 120.400 -0.107 0.000 2.450 225 K HA 0.235 4.555 4.320 0.000 0.000 0.257 225 K C -0.661 175.931 176.600 -0.012 0.000 0.953 225 K CA -0.677 55.575 56.287 -0.059 0.000 0.844 225 K CB 1.187 33.643 32.500 -0.072 0.000 1.103 225 K HN 0.084 nan 8.250 nan 0.000 0.429 226 K N 3.421 123.841 120.400 0.034 0.000 2.349 226 K HA 0.241 4.562 4.320 0.000 0.000 0.288 226 K C -0.937 175.741 176.600 0.131 0.000 1.058 226 K CA -0.464 55.877 56.287 0.090 0.000 0.953 226 K CB 0.662 33.204 32.500 0.070 0.000 0.997 226 K HN 0.356 nan 8.250 nan 0.000 0.477 227 V N 5.343 125.385 119.914 0.214 0.000 2.328 227 V HA 0.216 4.337 4.120 0.000 0.000 0.278 227 V C -0.402 175.817 176.094 0.208 0.000 1.021 227 V CA -0.567 61.869 62.300 0.227 0.000 0.838 227 V CB 1.027 33.045 31.823 0.324 0.000 0.999 227 V HN 0.815 nan 8.190 nan 0.000 0.447 228 E N 5.485 125.774 120.200 0.148 0.000 2.263 228 E HA 0.584 4.934 4.350 0.000 0.000 0.264 228 E C -2.447 174.211 176.600 0.097 0.000 0.923 228 E CA -1.784 54.691 56.400 0.124 0.000 0.802 228 E CB 1.785 31.543 29.700 0.096 0.000 1.228 228 E HN 0.468 nan 8.360 nan 0.000 0.417 229 P HA 0.000 nan 4.420 nan 0.000 0.216 229 P CA 0.000 63.136 63.100 0.059 0.000 0.800 229 P CB 0.000 31.731 31.700 0.052 0.000 0.726