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 1vel_1_D DATA FIRST_RESID 3 DATA SEQUENCE SFTIPGLSDK KASDVADLLQ KQLSTYNDLH LTLKHVHWNV VGPNFIGVHE DATA SEQUENCE MIDPQVELVR GYADEVAERI ATLGKSPKGT PGAIIKDRTW DDYSVERDTV DATA SEQUENCE QAHLAALDLV YNGVIEDTRK SIEKLEDLDL VSQDLLIAHA GELEKFQWFV DATA SEQUENCE RAHLESAGGQ LTH 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.672 174.600 0.120 0.000 1.055 3 S CA 0.000 58.217 58.200 0.028 0.000 1.107 3 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 4 F N -0.517 119.434 119.950 0.002 0.000 2.662 4 F HA 0.953 5.480 4.527 -0.000 0.000 0.312 4 F C -0.438 175.363 175.800 0.002 0.000 1.113 4 F CA -0.521 57.480 58.000 0.002 0.000 0.951 4 F CB 1.362 40.363 39.000 0.002 0.000 1.344 4 F HN 0.931 nan 8.300 nan 0.000 0.462 5 T N 0.657 115.341 114.554 0.218 0.000 2.693 5 T HA 0.491 4.841 4.350 -0.000 0.000 0.304 5 T C -1.236 173.569 174.700 0.176 0.000 1.471 5 T CA -0.845 61.304 62.100 0.080 0.000 0.993 5 T CB 1.095 69.950 68.868 -0.022 0.000 1.554 5 T HN 0.795 nan 8.240 nan 0.000 0.496 6 I N 3.024 123.656 120.570 0.104 0.000 2.741 6 I HA 0.150 4.320 4.170 -0.000 0.000 0.288 6 I C -1.971 174.184 176.117 0.064 0.000 1.192 6 I CA -1.201 60.150 61.300 0.086 0.000 1.426 6 I CB 0.483 38.513 38.000 0.051 0.000 1.367 6 I HN 0.470 nan 8.210 nan 0.000 0.563 7 P HA 0.020 nan 4.420 nan 0.000 0.257 7 P C 0.653 177.969 177.300 0.027 0.000 1.189 7 P CA 0.729 63.853 63.100 0.040 0.000 0.780 7 P CB 0.307 32.026 31.700 0.031 0.000 0.772 8 G N 2.379 111.193 108.800 0.023 0.000 2.175 8 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.182 8 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.182 8 G C -0.311 174.596 174.900 0.012 0.000 1.003 8 G CA -0.653 44.456 45.100 0.015 0.000 0.666 8 G HN 0.455 nan 8.290 nan 0.000 0.506 9 L N 2.317 123.549 121.223 0.014 0.000 2.341 9 L HA 0.606 4.946 4.340 -0.000 0.000 0.278 9 L C 1.023 177.896 176.870 0.005 0.000 1.005 9 L CA -0.644 54.201 54.840 0.007 0.000 0.818 9 L CB 1.961 44.023 42.059 0.006 0.000 1.259 9 L HN 0.370 nan 8.230 nan 0.000 0.418 10 S N -0.018 115.682 115.700 -0.000 0.000 2.562 10 S HA 0.044 4.514 4.470 -0.000 0.000 0.281 10 S C 0.479 175.074 174.600 -0.008 0.000 1.333 10 S CA -0.669 57.530 58.200 -0.002 0.000 1.052 10 S CB 1.056 64.254 63.200 -0.004 0.000 0.884 10 S HN 0.620 nan 8.310 nan 0.000 0.506 11 D N 1.056 121.450 120.400 -0.009 0.000 2.271 11 D HA -0.118 4.522 4.640 -0.000 0.000 0.207 11 D C 1.646 177.932 176.300 -0.024 0.000 0.983 11 D CA 1.416 55.405 54.000 -0.020 0.000 0.878 11 D CB 0.006 40.795 40.800 -0.018 0.000 0.920 11 D HN 0.740 nan 8.370 nan 0.000 0.479 12 K N 0.902 121.292 120.400 -0.017 0.000 1.991 12 K HA -0.076 4.244 4.320 -0.000 0.000 0.208 12 K C 1.760 178.349 176.600 -0.019 0.000 1.038 12 K CA 0.740 57.017 56.287 -0.018 0.000 0.943 12 K CB 0.113 32.605 32.500 -0.013 0.000 0.736 12 K HN -0.117 nan 8.250 nan 0.000 0.440 13 K N 0.496 120.887 120.400 -0.015 0.000 2.107 13 K HA -0.216 4.104 4.320 -0.000 0.000 0.211 13 K C 2.181 178.770 176.600 -0.019 0.000 1.049 13 K CA 1.687 57.965 56.287 -0.015 0.000 0.927 13 K CB -0.323 32.170 32.500 -0.012 0.000 0.714 13 K HN 0.294 nan 8.250 nan 0.000 0.452 14 A N 0.777 123.584 122.820 -0.022 0.000 1.908 14 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 14 A C 2.231 179.792 177.584 -0.039 0.000 1.181 14 A CA 2.164 54.182 52.037 -0.031 0.000 0.627 14 A CB -0.652 18.326 19.000 -0.037 0.000 0.818 14 A HN 0.289 nan 8.150 nan 0.000 0.445 15 S N -0.926 114.751 115.700 -0.038 0.000 2.428 15 S HA -0.107 4.363 4.470 -0.000 0.000 0.230 15 S C 1.535 176.117 174.600 -0.030 0.000 1.014 15 S CA 1.209 59.386 58.200 -0.039 0.000 0.957 15 S CB -0.425 62.753 63.200 -0.037 0.000 0.784 15 S HN 0.549 nan 8.310 nan 0.000 0.499 16 D N 0.768 121.153 120.400 -0.025 0.000 2.123 16 D HA -0.020 4.620 4.640 -0.000 0.000 0.200 16 D C 2.088 178.374 176.300 -0.022 0.000 0.976 16 D CA 0.908 54.896 54.000 -0.021 0.000 0.831 16 D CB -0.408 40.382 40.800 -0.018 0.000 0.974 16 D HN 0.264 nan 8.370 nan 0.000 0.469 17 V N 1.780 121.680 119.914 -0.023 0.000 2.261 17 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 17 V C 2.623 178.703 176.094 -0.023 0.000 1.047 17 V CA 1.863 64.150 62.300 -0.023 0.000 1.015 17 V CB -0.944 30.866 31.823 -0.022 0.000 0.642 17 V HN 0.162 nan 8.190 nan 0.000 0.446 18 A N -0.123 122.681 122.820 -0.027 0.000 1.927 18 A HA -0.328 3.992 4.320 -0.000 0.000 0.220 18 A C 2.052 179.622 177.584 -0.022 0.000 1.185 18 A CA 2.315 54.337 52.037 -0.026 0.000 0.639 18 A CB -0.751 18.226 19.000 -0.038 0.000 0.820 18 A HN 0.590 nan 8.150 nan 0.000 0.451 19 D N -0.246 120.141 120.400 -0.023 0.000 2.117 19 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 19 D C 2.030 178.319 176.300 -0.019 0.000 0.987 19 D CA 1.223 55.212 54.000 -0.019 0.000 0.829 19 D CB -0.267 40.521 40.800 -0.019 0.000 0.961 19 D HN 0.466 nan 8.370 nan 0.000 0.460 20 L N 0.645 121.855 121.223 -0.022 0.000 1.970 20 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 20 L C 2.718 179.567 176.870 -0.034 0.000 1.071 20 L CA 0.937 55.761 54.840 -0.027 0.000 0.751 20 L CB -0.469 41.573 42.059 -0.029 0.000 0.889 20 L HN 0.046 nan 8.230 nan 0.000 0.432 21 L N -0.759 120.447 121.223 -0.029 0.000 2.079 21 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 21 L C 2.646 179.504 176.870 -0.020 0.000 1.081 21 L CA 1.160 55.985 54.840 -0.024 0.000 0.752 21 L CB -0.635 41.423 42.059 -0.001 0.000 0.896 21 L HN 0.364 nan 8.230 nan 0.000 0.433 22 Q N 1.234 121.028 119.800 -0.011 0.000 2.135 22 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 22 Q C 2.315 178.312 176.000 -0.005 0.000 0.981 22 Q CA 2.847 58.649 55.803 -0.001 0.000 0.856 22 Q CB -0.233 28.503 28.738 -0.003 0.000 0.902 22 Q HN 0.393 nan 8.270 nan 0.000 0.425 23 K N 0.152 120.543 120.400 -0.015 0.000 2.057 23 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 23 K C 1.968 178.546 176.600 -0.037 0.000 1.050 23 K CA 1.509 57.795 56.287 -0.001 0.000 0.935 23 K CB -0.947 31.555 32.500 0.002 0.000 0.715 23 K HN 0.464 nan 8.250 nan 0.000 0.439 24 Q N -0.053 119.670 119.800 -0.127 0.000 2.124 24 Q HA 0.012 4.352 4.340 -0.000 0.000 0.202 24 Q C 2.019 177.791 176.000 -0.380 0.000 0.977 24 Q CA 1.485 57.079 55.803 -0.348 0.000 0.850 24 Q CB -0.315 28.206 28.738 -0.362 0.000 0.901 24 Q HN 0.587 nan 8.270 nan 0.000 0.429 25 L N -0.545 120.615 121.223 -0.105 0.000 2.012 25 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 25 L C 2.070 178.994 176.870 0.089 0.000 1.073 25 L CA 1.777 56.651 54.840 0.057 0.000 0.748 25 L CB -0.349 41.757 42.059 0.079 0.000 0.891 25 L HN 0.260 nan 8.230 nan 0.000 0.431 26 S N -1.013 114.729 115.700 0.070 0.000 2.383 26 S HA -0.163 4.307 4.470 -0.000 0.000 0.227 26 S C 1.762 176.495 174.600 0.223 0.000 1.026 26 S CA 1.649 59.926 58.200 0.128 0.000 0.981 26 S CB -0.244 63.019 63.200 0.106 0.000 0.818 26 S HN 0.546 nan 8.310 nan 0.000 0.472 27 T N 1.267 115.920 114.554 0.166 0.000 2.674 27 T HA -0.110 4.240 4.350 -0.000 0.000 0.265 27 T C 1.470 176.200 174.700 0.050 0.000 1.039 27 T CA 1.381 63.510 62.100 0.048 0.000 1.150 27 T CB -0.602 68.107 68.868 -0.266 0.000 0.864 27 T HN 0.512 nan 8.240 nan 0.000 0.427 28 Y N 1.579 121.896 120.300 0.028 0.000 2.128 28 Y HA -0.181 4.369 4.550 -0.000 0.000 0.284 28 Y C 2.880 178.832 175.900 0.087 0.000 1.154 28 Y CA 0.463 58.587 58.100 0.041 0.000 1.149 28 Y CB -0.250 38.262 38.460 0.088 0.000 0.976 28 Y HN 0.145 nan 8.280 nan 0.000 0.505 29 N N 0.393 119.254 118.700 0.268 0.000 2.166 29 N HA -0.191 4.549 4.740 -0.000 0.000 0.186 29 N C 1.353 176.754 175.510 -0.183 0.000 1.019 29 N CA 1.738 54.834 53.050 0.077 0.000 0.856 29 N CB -0.565 37.991 38.487 0.114 0.000 0.993 29 N HN 0.416 nan 8.380 nan 0.000 0.426 30 D N -0.176 120.240 120.400 0.027 0.000 2.183 30 D HA -0.071 4.569 4.640 -0.000 0.000 0.203 30 D C 1.932 178.215 176.300 -0.028 0.000 0.969 30 D CA 0.284 54.322 54.000 0.063 0.000 0.842 30 D CB -0.003 41.025 40.800 0.380 0.000 0.957 30 D HN 0.078 nan 8.370 nan 0.000 0.484 31 L N 0.336 121.534 121.223 -0.042 0.000 2.027 31 L HA -0.087 4.253 4.340 -0.000 0.000 0.206 31 L C 2.016 178.824 176.870 -0.103 0.000 1.074 31 L CA 2.109 56.895 54.840 -0.090 0.000 0.745 31 L CB -1.022 40.980 42.059 -0.095 0.000 0.898 31 L HN 0.314 nan 8.230 nan 0.000 0.433 32 H N -2.241 116.783 119.070 -0.076 0.000 2.555 32 H HA 0.021 4.577 4.556 -0.000 0.000 0.269 32 H C 1.737 176.993 175.328 -0.121 0.000 0.988 32 H CA 1.237 57.206 56.048 -0.131 0.000 1.178 32 H CB -0.392 29.287 29.762 -0.138 0.000 1.373 32 H HN 0.409 nan 8.280 nan 0.000 0.588 33 L N -0.441 120.538 121.223 -0.407 0.000 2.253 33 L HA 0.016 4.356 4.340 -0.000 0.000 0.205 33 L C 1.883 178.651 176.870 -0.170 0.000 1.078 33 L CA 1.067 55.749 54.840 -0.263 0.000 0.805 33 L CB 0.045 41.953 42.059 -0.250 0.000 0.963 33 L HN 0.340 nan 8.230 nan 0.000 0.459 34 T N -0.081 114.369 114.554 -0.173 0.000 2.942 34 T HA -0.099 4.251 4.350 -0.000 0.000 0.265 34 T C 1.758 176.302 174.700 -0.260 0.000 1.062 34 T CA 0.637 62.612 62.100 -0.209 0.000 1.139 34 T CB 0.013 68.749 68.868 -0.222 0.000 0.883 34 T HN 0.002 nan 8.240 nan 0.000 0.468 35 L N 1.023 122.117 121.223 -0.215 0.000 2.056 35 L HA 0.082 4.422 4.340 -0.000 0.000 0.207 35 L C 2.309 178.995 176.870 -0.307 0.000 1.078 35 L CA 1.688 56.402 54.840 -0.210 0.000 0.749 35 L CB -0.537 41.413 42.059 -0.182 0.000 0.901 35 L HN 0.017 nan 8.230 nan 0.000 0.433 36 K N -1.633 118.537 120.400 -0.385 0.000 2.155 36 K HA -0.180 4.140 4.320 -0.000 0.000 0.203 36 K C 2.220 178.168 176.600 -1.087 0.000 1.052 36 K CA 1.110 56.984 56.287 -0.688 0.000 0.948 36 K CB -0.238 31.916 32.500 -0.577 0.000 0.728 36 K HN 0.405 nan 8.250 nan 0.000 0.448 37 H N -0.607 118.019 119.070 -0.740 0.000 2.352 37 H HA -0.082 4.474 4.556 -0.000 0.000 0.299 37 H C 1.506 176.655 175.328 -0.298 0.000 1.097 37 H CA 2.139 57.921 56.048 -0.443 0.000 1.311 37 H CB -0.006 29.667 29.762 -0.149 0.000 1.377 37 H HN -0.015 nan 8.280 nan 0.000 0.504 38 V N 0.104 119.839 119.914 -0.299 0.000 2.358 38 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 38 V C 2.285 178.188 176.094 -0.318 0.000 1.047 38 V CA 2.111 64.195 62.300 -0.359 0.000 1.035 38 V CB -0.845 30.817 31.823 -0.268 0.000 0.658 38 V HN 0.594 nan 8.190 nan 0.000 0.452 39 H N -0.515 118.290 119.070 -0.441 0.000 2.394 39 H HA -0.238 4.318 4.556 -0.000 0.000 0.297 39 H C 1.950 177.258 175.328 -0.033 0.000 1.113 39 H CA 2.583 58.402 56.048 -0.381 0.000 1.277 39 H CB -0.097 29.303 29.762 -0.604 0.000 1.370 39 H HN 0.501 nan 8.280 nan 0.000 0.506 40 W N 0.007 121.289 121.300 -0.031 0.000 2.525 40 W HA 0.128 4.788 4.660 0.000 0.000 0.288 40 W C 1.424 177.942 176.519 -0.002 0.000 1.200 40 W CA 0.108 57.447 57.345 -0.010 0.000 1.349 40 W CB -0.704 28.754 29.460 -0.003 0.000 1.102 40 W HN 0.249 nan 8.180 nan 0.000 0.558 41 N N 0.678 119.443 118.700 0.109 0.000 2.449 41 N HA 0.017 4.757 4.740 -0.000 0.000 0.191 41 N C 0.277 175.847 175.510 0.100 0.000 1.161 41 N CA 0.303 53.400 53.050 0.078 0.000 0.863 41 N CB 0.570 39.075 38.487 0.031 0.000 0.980 41 N HN -0.158 nan 8.380 nan 0.000 0.458 42 V N 1.379 121.339 119.914 0.077 0.000 2.732 42 V HA 0.282 4.402 4.120 -0.000 0.000 0.297 42 V C 0.452 176.749 176.094 0.339 0.000 1.060 42 V CA -0.419 61.993 62.300 0.187 0.000 1.038 42 V CB 1.644 33.539 31.823 0.120 0.000 1.003 42 V HN 0.064 nan 8.190 nan 0.000 0.481 43 V N 1.384 121.463 119.914 0.274 0.000 3.216 43 V HA 1.126 5.246 4.120 -0.000 0.000 0.302 43 V C -0.365 175.819 176.094 0.150 0.000 1.286 43 V CA 0.236 62.618 62.300 0.137 0.000 1.048 43 V CB 1.577 33.413 31.823 0.022 0.000 1.081 43 V HN 1.848 nan 8.190 nan 0.000 0.442 44 G N 2.339 111.192 108.800 0.087 0.000 2.353 44 G HA2 0.233 4.193 3.960 -0.000 0.000 0.424 44 G HA3 0.233 4.193 3.960 -0.000 0.000 0.424 44 G C -2.603 172.359 174.900 0.103 0.000 1.320 44 G CA 0.080 45.234 45.100 0.089 0.000 0.995 44 G HN 0.746 nan 8.290 nan 0.000 0.580 45 P HA -0.023 nan 4.420 nan 0.000 0.215 45 P C 1.103 178.463 177.300 0.101 0.000 1.153 45 P CA 1.731 64.874 63.100 0.071 0.000 0.853 45 P CB -0.085 31.643 31.700 0.046 0.000 0.788 46 N N -1.386 117.382 118.700 0.112 0.000 2.378 46 N HA 0.040 4.780 4.740 -0.000 0.000 0.243 46 N C 0.813 176.403 175.510 0.134 0.000 1.137 46 N CA -0.380 52.735 53.050 0.108 0.000 0.862 46 N CB -1.287 37.256 38.487 0.094 0.000 1.116 46 N HN 0.068 nan 8.380 nan 0.000 0.499 47 F N 1.364 121.329 119.950 0.025 0.000 2.011 47 F HA -0.190 4.337 4.527 -0.000 0.000 0.296 47 F C 1.881 177.708 175.800 0.044 0.000 1.144 47 F CA 1.289 59.301 58.000 0.020 0.000 1.185 47 F CB -0.412 38.577 39.000 -0.017 0.000 0.961 47 F HN 0.126 nan 8.300 nan 0.000 0.485 48 I N 1.256 121.745 120.570 -0.136 0.000 2.194 48 I HA -0.195 3.975 4.170 -0.000 0.000 0.246 48 I C 2.547 178.589 176.117 -0.125 0.000 1.093 48 I CA 1.946 63.110 61.300 -0.227 0.000 1.355 48 I CB -1.413 36.601 38.000 0.024 0.000 1.046 48 I HN 0.326 nan 8.210 nan 0.000 0.413 49 G N -0.747 108.028 108.800 -0.043 0.000 2.440 49 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 49 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 49 G C 1.621 176.507 174.900 -0.023 0.000 1.154 49 G CA 1.243 46.339 45.100 -0.006 0.000 0.767 49 G HN 0.380 nan 8.290 nan 0.000 0.552 50 V N 0.053 119.926 119.914 -0.068 0.000 2.535 50 V HA -0.040 4.080 4.120 -0.000 0.000 0.246 50 V C 2.286 178.316 176.094 -0.106 0.000 1.045 50 V CA 1.778 64.015 62.300 -0.105 0.000 1.058 50 V CB -0.514 31.229 31.823 -0.134 0.000 0.689 50 V HN 0.574 nan 8.190 nan 0.000 0.461 51 H N 1.313 120.177 119.070 -0.343 0.000 2.353 51 H HA -0.194 4.362 4.556 -0.000 0.000 0.298 51 H C 2.204 177.505 175.328 -0.045 0.000 1.103 51 H CA 2.427 58.236 56.048 -0.397 0.000 1.293 51 H CB 0.136 29.307 29.762 -0.985 0.000 1.372 51 H HN 0.532 nan 8.280 nan 0.000 0.501 52 E N -0.199 119.967 120.200 -0.057 0.000 2.122 52 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 52 E C 2.325 178.913 176.600 -0.021 0.000 0.977 52 E CA 0.639 57.024 56.400 -0.024 0.000 0.820 52 E CB -0.135 29.586 29.700 0.035 0.000 0.770 52 E HN 0.554 nan 8.360 nan 0.000 0.462 53 M N 1.124 120.732 119.600 0.013 0.000 2.260 53 M HA -0.178 4.302 4.480 -0.000 0.000 0.261 53 M C 1.950 178.320 176.300 0.117 0.000 1.066 53 M CA 1.437 56.791 55.300 0.089 0.000 1.082 53 M CB -0.039 32.619 32.600 0.096 0.000 1.388 53 M HN 0.076 nan 8.290 nan 0.000 0.419 54 I N -0.231 120.360 120.570 0.034 0.000 2.333 54 I HA -0.258 3.912 4.170 -0.000 0.000 0.246 54 I C 1.752 177.735 176.117 -0.224 0.000 1.106 54 I CA 0.847 62.129 61.300 -0.030 0.000 1.411 54 I CB -0.654 37.313 38.000 -0.054 0.000 1.082 54 I HN 0.216 nan 8.210 nan 0.000 0.420 55 D N 1.186 121.409 120.400 -0.295 0.000 2.126 55 D HA -0.176 4.464 4.640 -0.000 0.000 0.190 55 D C -0.430 175.704 176.300 -0.276 0.000 1.001 55 D CA 1.800 55.582 54.000 -0.364 0.000 0.841 55 D CB -1.575 39.024 40.800 -0.334 0.000 0.949 55 D HN 0.194 nan 8.370 nan 0.000 0.446 56 P HA -0.176 nan 4.420 nan 0.000 0.215 56 P C 1.397 178.524 177.300 -0.289 0.000 1.157 56 P CA 1.851 64.832 63.100 -0.198 0.000 0.874 56 P CB -0.017 31.611 31.700 -0.121 0.000 0.790 57 Q N -0.155 119.426 119.800 -0.365 0.000 2.096 57 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 57 Q C 1.882 177.597 176.000 -0.476 0.000 0.982 57 Q CA 1.742 57.212 55.803 -0.556 0.000 0.850 57 Q CB -1.304 26.752 28.738 -1.137 0.000 0.901 57 Q HN 0.002 nan 8.270 nan 0.000 0.422 58 V N 0.513 120.185 119.914 -0.402 0.000 2.295 58 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 58 V C 2.222 178.112 176.094 -0.340 0.000 1.049 58 V CA 2.116 64.221 62.300 -0.326 0.000 1.024 58 V CB -0.644 30.995 31.823 -0.307 0.000 0.648 58 V HN 0.359 nan 8.190 nan 0.000 0.447 59 E N -0.177 119.825 120.200 -0.331 0.000 2.150 59 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 59 E C 1.866 178.221 176.600 -0.407 0.000 0.985 59 E CA 0.844 57.052 56.400 -0.321 0.000 0.814 59 E CB -0.309 29.240 29.700 -0.252 0.000 0.752 59 E HN 0.428 nan 8.360 nan 0.000 0.466 60 L N -0.669 120.266 121.223 -0.481 0.000 2.027 60 L HA -0.108 4.232 4.340 -0.000 0.000 0.206 60 L C 2.142 178.376 176.870 -1.060 0.000 1.074 60 L CA 1.239 55.647 54.840 -0.720 0.000 0.745 60 L CB -0.481 41.189 42.059 -0.647 0.000 0.898 60 L HN 0.038 nan 8.230 nan 0.000 0.433 61 V N -0.380 119.082 119.914 -0.753 0.000 2.343 61 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 61 V C 2.661 178.465 176.094 -0.484 0.000 1.051 61 V CA 1.862 63.800 62.300 -0.604 0.000 1.036 61 V CB -0.691 30.956 31.823 -0.294 0.000 0.654 61 V HN 0.423 nan 8.190 nan 0.000 0.451 62 R N 0.158 120.363 120.500 -0.492 0.000 2.096 62 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 62 R C 2.472 178.557 176.300 -0.358 0.000 1.127 62 R CA 1.464 57.240 56.100 -0.539 0.000 0.968 62 R CB -0.788 29.159 30.300 -0.589 0.000 0.861 62 R HN 0.603 nan 8.270 nan 0.000 0.440 63 G N 0.170 108.726 108.800 -0.407 0.000 2.421 63 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 63 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 63 G C 0.881 175.676 174.900 -0.176 0.000 1.171 63 G CA 0.566 45.490 45.100 -0.294 0.000 0.775 63 G HN 0.216 nan 8.290 nan 0.000 0.543 64 Y N 1.497 121.554 120.300 -0.406 0.000 2.207 64 Y HA -0.037 4.513 4.550 0.000 0.000 0.287 64 Y C 3.133 178.922 175.900 -0.185 0.000 1.156 64 Y CA 0.175 57.946 58.100 -0.548 0.000 1.182 64 Y CB -1.130 36.527 38.460 -1.338 0.000 0.979 64 Y HN 0.277 nan 8.280 nan 0.000 0.521 65 A N -0.098 122.740 122.820 0.030 0.000 1.877 65 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 65 A C 2.239 179.913 177.584 0.151 0.000 1.186 65 A CA 1.887 54.052 52.037 0.215 0.000 0.620 65 A CB -0.898 18.210 19.000 0.180 0.000 0.822 65 A HN 0.494 nan 8.150 nan 0.000 0.443 66 D N -0.661 119.777 120.400 0.063 0.000 2.178 66 D HA -0.157 4.483 4.640 -0.000 0.000 0.201 66 D C 1.780 178.132 176.300 0.086 0.000 0.980 66 D CA 1.421 55.453 54.000 0.053 0.000 0.842 66 D CB -0.023 40.779 40.800 0.003 0.000 0.948 66 D HN 0.665 nan 8.370 nan 0.000 0.472 67 E N -0.164 120.112 120.200 0.126 0.000 2.046 67 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 67 E C 2.401 179.096 176.600 0.159 0.000 0.982 67 E CA 0.490 56.981 56.400 0.152 0.000 0.800 67 E CB 0.234 30.074 29.700 0.233 0.000 0.756 67 E HN 0.116 nan 8.360 nan 0.000 0.449 68 V N 1.586 121.634 119.914 0.224 0.000 2.261 68 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 68 V C 2.358 178.527 176.094 0.124 0.000 1.047 68 V CA 1.947 64.365 62.300 0.196 0.000 1.015 68 V CB -0.775 31.223 31.823 0.291 0.000 0.642 68 V HN 0.321 nan 8.190 nan 0.000 0.446 69 A N -0.541 122.354 122.820 0.124 0.000 1.865 69 A HA -0.312 4.008 4.320 -0.000 0.000 0.217 69 A C 2.198 179.823 177.584 0.068 0.000 1.191 69 A CA 2.270 54.358 52.037 0.086 0.000 0.623 69 A CB -0.648 18.402 19.000 0.083 0.000 0.826 69 A HN 0.599 nan 8.150 nan 0.000 0.444 70 E N -1.276 118.967 120.200 0.071 0.000 2.153 70 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 70 E C 2.232 178.868 176.600 0.060 0.000 0.988 70 E CA 1.095 57.533 56.400 0.063 0.000 0.811 70 E CB -0.024 29.712 29.700 0.060 0.000 0.746 70 E HN 0.460 nan 8.360 nan 0.000 0.466 71 R N 0.799 121.335 120.500 0.061 0.000 2.092 71 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 71 R C 1.886 178.207 176.300 0.035 0.000 1.119 71 R CA 1.176 57.305 56.100 0.047 0.000 0.970 71 R CB -0.422 29.904 30.300 0.043 0.000 0.864 71 R HN 0.192 nan 8.270 nan 0.000 0.440 72 I N 0.136 120.725 120.570 0.033 0.000 2.142 72 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 72 I C 2.212 178.330 176.117 0.001 0.000 1.078 72 I CA 1.516 62.824 61.300 0.012 0.000 1.343 72 I CB -0.491 37.519 38.000 0.016 0.000 1.046 72 I HN 0.320 nan 8.210 nan 0.000 0.405 73 A N -0.000 122.834 122.820 0.024 0.000 1.978 73 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 73 A C 2.307 179.931 177.584 0.066 0.000 1.170 73 A CA 2.415 54.472 52.037 0.034 0.000 0.636 73 A CB -1.055 17.983 19.000 0.063 0.000 0.810 73 A HN 0.423 nan 8.150 nan 0.000 0.448 74 T N 0.162 114.764 114.554 0.081 0.000 2.867 74 T HA -0.025 4.325 4.350 -0.000 0.000 0.268 74 T C 1.519 176.282 174.700 0.105 0.000 1.057 74 T CA 1.205 63.384 62.100 0.133 0.000 1.136 74 T CB -0.289 68.634 68.868 0.092 0.000 0.874 74 T HN 0.390 nan 8.240 nan 0.000 0.466 75 L N 0.210 121.433 121.223 -0.001 0.000 2.610 75 L HA 0.206 4.546 4.340 -0.000 0.000 0.232 75 L C 1.945 178.673 176.870 -0.237 0.000 1.149 75 L CA 0.500 55.301 54.840 -0.065 0.000 0.872 75 L CB -0.264 41.764 42.059 -0.050 0.000 0.992 75 L HN 0.514 nan 8.230 nan 0.000 0.447 76 G N -1.030 107.525 108.800 -0.408 0.000 2.176 76 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.232 76 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.232 76 G C 0.444 175.091 174.900 -0.422 0.000 0.986 76 G CA -0.211 44.392 45.100 -0.829 0.000 0.643 76 G HN 0.130 nan 8.290 nan 0.000 0.522 77 K N 0.080 120.349 120.400 -0.219 0.000 2.583 77 K HA 0.783 5.103 4.320 -0.000 0.000 0.263 77 K C -0.102 176.456 176.600 -0.071 0.000 1.038 77 K CA -0.205 56.007 56.287 -0.125 0.000 1.031 77 K CB 0.988 33.437 32.500 -0.086 0.000 1.399 77 K HN 0.314 nan 8.250 nan 0.000 0.531 78 S N 1.388 117.065 115.700 -0.039 0.000 2.756 78 S HA 0.444 4.914 4.470 -0.000 0.000 0.303 78 S C -2.728 171.872 174.600 0.000 0.000 1.135 78 S CA -1.491 56.703 58.200 -0.011 0.000 1.066 78 S CB 0.797 63.993 63.200 -0.006 0.000 1.008 78 S HN 0.121 nan 8.310 nan 0.000 0.482 79 P HA 0.287 nan 4.420 nan 0.000 0.268 79 P C -1.170 176.145 177.300 0.024 0.000 1.205 79 P CA -0.212 62.902 63.100 0.023 0.000 0.771 79 P CB 0.343 32.066 31.700 0.037 0.000 0.858 80 K N 1.471 121.885 120.400 0.024 0.000 2.425 80 K HA 0.566 4.886 4.320 -0.000 0.000 0.259 80 K C 0.668 177.288 176.600 0.034 0.000 0.978 80 K CA -0.361 55.940 56.287 0.023 0.000 0.883 80 K CB 1.275 33.782 32.500 0.011 0.000 1.110 80 K HN 0.555 nan 8.250 nan 0.000 0.436 81 G N 1.777 110.601 108.800 0.040 0.000 3.969 81 G HA2 0.013 3.973 3.960 -0.000 0.000 0.291 81 G HA3 0.013 3.973 3.960 -0.000 0.000 0.291 81 G C 0.150 175.079 174.900 0.049 0.000 1.016 81 G CA -0.315 44.817 45.100 0.054 0.000 0.819 81 G HN 0.580 nan 8.290 nan 0.000 0.493 82 T N -2.061 112.513 114.554 0.033 0.000 2.874 82 T HA 0.417 4.767 4.350 -0.000 0.000 0.281 82 T C -1.362 173.350 174.700 0.020 0.000 0.994 82 T CA -1.407 60.710 62.100 0.028 0.000 1.015 82 T CB 2.225 71.105 68.868 0.020 0.000 1.028 82 T HN -0.180 nan 8.240 nan 0.000 0.523 83 P HA -0.044 nan 4.420 nan 0.000 0.216 83 P C 1.735 179.030 177.300 -0.008 0.000 1.150 83 P CA 1.362 64.466 63.100 0.007 0.000 0.843 83 P CB -0.366 31.342 31.700 0.013 0.000 0.787 84 G N 0.081 108.877 108.800 -0.007 0.000 2.434 84 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.214 84 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.214 84 G C 1.691 176.574 174.900 -0.027 0.000 1.202 84 G CA 0.900 45.989 45.100 -0.019 0.000 0.788 84 G HN 0.305 nan 8.290 nan 0.000 0.539 85 A N 0.616 123.427 122.820 -0.015 0.000 1.986 85 A HA -0.076 4.244 4.320 -0.000 0.000 0.220 85 A C 2.337 179.905 177.584 -0.025 0.000 1.171 85 A CA 1.545 53.572 52.037 -0.016 0.000 0.640 85 A CB -0.402 18.599 19.000 0.001 0.000 0.811 85 A HN 0.495 nan 8.150 nan 0.000 0.451 86 I N -1.329 119.228 120.570 -0.021 0.000 2.830 86 I HA -0.063 4.107 4.170 -0.000 0.000 0.263 86 I C 1.661 177.719 176.117 -0.099 0.000 1.230 86 I CA 0.953 62.237 61.300 -0.027 0.000 1.480 86 I CB -0.023 37.979 38.000 0.004 0.000 1.095 86 I HN 0.329 nan 8.210 nan 0.000 0.455 87 I N 0.331 120.837 120.570 -0.108 0.000 3.265 87 I HA -0.113 4.057 4.170 -0.000 0.000 0.282 87 I C 2.313 178.330 176.117 -0.168 0.000 1.207 87 I CA 0.187 61.389 61.300 -0.164 0.000 1.449 87 I CB -0.291 37.639 38.000 -0.117 0.000 1.121 87 I HN 0.141 nan 8.210 nan 0.000 0.442 88 K N 1.273 121.604 120.400 -0.114 0.000 2.103 88 K HA -0.170 4.150 4.320 -0.000 0.000 0.204 88 K C 1.225 177.759 176.600 -0.111 0.000 1.052 88 K CA 1.522 57.752 56.287 -0.096 0.000 0.945 88 K CB 0.050 32.514 32.500 -0.060 0.000 0.722 88 K HN 0.269 nan 8.250 nan 0.000 0.443 89 D N 0.577 120.909 120.400 -0.113 0.000 2.183 89 D HA -0.103 4.537 4.640 -0.000 0.000 0.205 89 D C 0.822 177.002 176.300 -0.200 0.000 0.962 89 D CA 0.216 54.157 54.000 -0.099 0.000 0.849 89 D CB -0.024 40.754 40.800 -0.037 0.000 0.978 89 D HN 0.164 nan 8.370 nan 0.000 0.488 90 R N 2.067 122.326 120.500 -0.401 0.000 2.504 90 R HA -0.048 4.292 4.340 -0.000 0.000 0.291 90 R C 0.864 176.686 176.300 -0.797 0.000 0.974 90 R CA 0.806 56.291 56.100 -1.025 0.000 1.077 90 R CB 0.403 30.035 30.300 -1.114 0.000 0.926 90 R HN 0.049 nan 8.270 nan 0.000 0.407 91 T N 0.838 114.966 114.554 -0.709 0.000 3.014 91 T HA 0.073 4.423 4.350 -0.000 0.000 0.250 91 T C 0.531 175.186 174.700 -0.075 0.000 1.060 91 T CA -0.501 61.491 62.100 -0.181 0.000 1.040 91 T CB -0.081 68.848 68.868 0.103 0.000 0.971 91 T HN 0.686 nan 8.240 nan 0.000 0.497 92 W N 2.617 123.911 121.300 -0.010 0.000 2.298 92 W HA 0.688 5.348 4.660 -0.000 0.000 0.358 92 W C -0.560 175.960 176.519 0.001 0.000 1.241 92 W CA -1.161 56.183 57.345 -0.002 0.000 1.385 92 W CB 0.570 30.033 29.460 0.006 0.000 1.225 92 W HN -0.078 nan 8.180 nan 0.000 0.654 93 D N 0.430 120.888 120.400 0.096 0.000 2.387 93 D HA 0.089 4.729 4.640 -0.000 0.000 0.255 93 D C -0.665 175.695 176.300 0.100 0.000 1.081 93 D CA -0.574 53.428 54.000 0.003 0.000 0.994 93 D CB 0.704 41.516 40.800 0.020 0.000 1.127 93 D HN 0.294 nan 8.370 nan 0.000 0.513 94 D N -0.734 119.688 120.400 0.037 0.000 2.443 94 D HA -0.075 4.565 4.640 -0.000 0.000 0.234 94 D C -0.762 175.627 176.300 0.148 0.000 1.172 94 D CA 0.271 54.323 54.000 0.086 0.000 0.878 94 D CB 0.146 40.963 40.800 0.028 0.000 1.204 94 D HN 0.220 nan 8.370 nan 0.000 0.453 95 Y N 1.834 122.154 120.300 0.033 0.000 2.465 95 Y HA 0.057 4.607 4.550 -0.000 0.000 0.331 95 Y C 1.315 177.221 175.900 0.009 0.000 1.102 95 Y CA 0.320 58.441 58.100 0.035 0.000 1.358 95 Y CB 0.639 39.098 38.460 -0.001 0.000 1.213 95 Y HN 0.280 nan 8.280 nan 0.000 0.525 96 S N 3.459 118.974 115.700 -0.308 0.000 2.336 96 S HA -0.039 4.431 4.470 -0.000 0.000 0.216 96 S C 0.269 174.768 174.600 -0.168 0.000 1.032 96 S CA 0.474 58.558 58.200 -0.194 0.000 0.973 96 S CB -0.321 62.776 63.200 -0.172 0.000 0.888 96 S HN 0.485 nan 8.310 nan 0.000 0.455 97 V N 3.432 123.118 119.914 -0.380 0.000 2.678 97 V HA -0.065 4.055 4.120 -0.000 0.000 0.304 97 V C 0.633 176.891 176.094 0.274 0.000 1.086 97 V CA 0.616 62.820 62.300 -0.161 0.000 1.246 97 V CB -0.539 31.073 31.823 -0.352 0.000 0.861 97 V HN 0.392 nan 8.190 nan 0.000 0.491 98 E N 3.329 123.680 120.200 0.253 0.000 3.666 98 E HA 0.349 4.699 4.350 -0.000 0.000 0.299 98 E C 0.515 177.317 176.600 0.337 0.000 0.666 98 E CA -1.084 55.543 56.400 0.379 0.000 1.878 98 E CB 0.381 30.234 29.700 0.255 0.000 2.004 98 E HN 0.545 nan 8.360 nan 0.000 0.422 99 R N 2.144 122.780 120.500 0.226 0.000 2.488 99 R HA -0.018 4.322 4.340 -0.000 0.000 0.306 99 R C -1.001 175.413 176.300 0.190 0.000 1.271 99 R CA 0.451 56.680 56.100 0.215 0.000 1.022 99 R CB -0.514 29.861 30.300 0.125 0.000 1.054 99 R HN 0.357 nan 8.270 nan 0.000 0.500 100 D N 0.857 121.422 120.400 0.276 0.000 2.712 100 D HA 0.202 4.842 4.640 -0.000 0.000 0.252 100 D C -0.721 175.692 176.300 0.189 0.000 1.123 100 D CA -0.343 53.722 54.000 0.108 0.000 1.109 100 D CB 2.119 42.838 40.800 -0.134 0.000 1.313 100 D HN 0.274 nan 8.370 nan 0.000 0.629 101 T N -0.471 114.151 114.554 0.113 0.000 2.904 101 T HA 0.129 4.479 4.350 -0.000 0.000 0.290 101 T C 1.427 176.259 174.700 0.221 0.000 1.018 101 T CA -0.205 61.979 62.100 0.141 0.000 1.075 101 T CB 0.950 69.864 68.868 0.077 0.000 0.986 101 T HN 0.159 nan 8.240 nan 0.000 0.523 102 V N 3.475 123.512 119.914 0.205 0.000 2.407 102 V HA -0.105 4.015 4.120 -0.000 0.000 0.248 102 V C 2.232 178.410 176.094 0.138 0.000 1.055 102 V CA 2.031 64.447 62.300 0.193 0.000 1.049 102 V CB -0.740 31.161 31.823 0.130 0.000 0.662 102 V HN 0.895 nan 8.190 nan 0.000 0.455 103 Q N 0.519 120.378 119.800 0.099 0.000 2.124 103 Q HA -0.029 4.311 4.340 -0.000 0.000 0.202 103 Q C 2.293 178.333 176.000 0.067 0.000 0.977 103 Q CA 2.319 58.161 55.803 0.065 0.000 0.850 103 Q CB -0.781 27.986 28.738 0.048 0.000 0.901 103 Q HN 0.811 nan 8.270 nan 0.000 0.429 104 A N -0.490 122.367 122.820 0.063 0.000 1.897 104 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 104 A C 1.837 179.448 177.584 0.045 0.000 1.181 104 A CA 1.376 53.425 52.037 0.020 0.000 0.620 104 A CB -0.711 18.255 19.000 -0.057 0.000 0.821 104 A HN 0.412 nan 8.150 nan 0.000 0.443 105 H N -0.069 119.081 119.070 0.133 0.000 2.353 105 H HA -0.058 4.498 4.556 -0.000 0.000 0.300 105 H C 2.125 177.557 175.328 0.174 0.000 1.090 105 H CA 1.751 57.926 56.048 0.211 0.000 1.327 105 H CB -0.316 29.564 29.762 0.196 0.000 1.383 105 H HN 0.399 nan 8.280 nan 0.000 0.508 106 L N 0.094 121.436 121.223 0.199 0.000 2.012 106 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 106 L C 2.982 179.916 176.870 0.107 0.000 1.073 106 L CA 1.097 55.978 54.840 0.068 0.000 0.748 106 L CB -0.589 41.442 42.059 -0.047 0.000 0.891 106 L HN 0.208 nan 8.230 nan 0.000 0.431 107 A N 0.022 122.920 122.820 0.130 0.000 1.883 107 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 107 A C 2.526 180.285 177.584 0.292 0.000 1.186 107 A CA 2.046 54.229 52.037 0.244 0.000 0.624 107 A CB -0.838 18.306 19.000 0.242 0.000 0.822 107 A HN 0.434 nan 8.150 nan 0.000 0.444 108 A N -0.533 122.419 122.820 0.220 0.000 1.877 108 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 108 A C 2.203 179.983 177.584 0.327 0.000 1.186 108 A CA 1.487 53.652 52.037 0.213 0.000 0.620 108 A CB -0.640 18.450 19.000 0.150 0.000 0.822 108 A HN 0.477 nan 8.150 nan 0.000 0.443 109 L N -0.483 120.963 121.223 0.372 0.000 2.079 109 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 109 L C 2.417 179.476 176.870 0.314 0.000 1.081 109 L CA 1.816 56.869 54.840 0.354 0.000 0.752 109 L CB -0.485 41.717 42.059 0.238 0.000 0.896 109 L HN 0.487 nan 8.230 nan 0.000 0.433 110 D N -0.023 120.509 120.400 0.220 0.000 2.104 110 D HA -0.217 4.423 4.640 -0.000 0.000 0.194 110 D C 2.074 178.520 176.300 0.244 0.000 0.994 110 D CA 1.353 55.478 54.000 0.209 0.000 0.830 110 D CB 0.081 41.038 40.800 0.262 0.000 0.959 110 D HN 0.017 nan 8.370 nan 0.000 0.452 111 L N 0.185 121.528 121.223 0.200 0.000 2.017 111 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 111 L C 2.727 179.676 176.870 0.131 0.000 1.073 111 L CA 0.855 55.767 54.840 0.120 0.000 0.745 111 L CB -1.145 40.945 42.059 0.052 0.000 0.894 111 L HN 0.047 nan 8.230 nan 0.000 0.432 112 V N -1.514 118.509 119.914 0.182 0.000 2.324 112 V HA -0.348 3.772 4.120 -0.000 0.000 0.250 112 V C 2.301 178.403 176.094 0.013 0.000 1.060 112 V CA 1.737 64.094 62.300 0.095 0.000 1.042 112 V CB -0.852 31.076 31.823 0.174 0.000 0.650 112 V HN 0.336 nan 8.190 nan 0.000 0.450 113 Y N 0.661 120.982 120.300 0.035 0.000 2.373 113 Y HA -0.073 4.477 4.550 -0.000 0.000 0.293 113 Y C 2.530 178.448 175.900 0.029 0.000 1.129 113 Y CA 0.898 59.025 58.100 0.045 0.000 1.226 113 Y CB -0.521 38.008 38.460 0.114 0.000 1.000 113 Y HN 0.311 nan 8.280 nan 0.000 0.549 114 N N -0.259 118.536 118.700 0.158 0.000 2.069 114 N HA -0.152 4.588 4.740 -0.000 0.000 0.191 114 N C 2.164 177.689 175.510 0.025 0.000 1.031 114 N CA 1.477 54.585 53.050 0.096 0.000 0.852 114 N CB -0.787 37.749 38.487 0.081 0.000 1.018 114 N HN 0.459 nan 8.380 nan 0.000 0.423 115 G N 1.294 110.076 108.800 -0.029 0.000 2.434 115 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.214 115 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.214 115 G C 1.804 176.612 174.900 -0.153 0.000 1.202 115 G CA 0.913 45.957 45.100 -0.093 0.000 0.788 115 G HN 0.155 nan 8.290 nan 0.000 0.539 116 V N 1.492 121.258 119.914 -0.247 0.000 2.231 116 V HA -0.270 3.850 4.120 -0.000 0.000 0.250 116 V C 2.827 178.845 176.094 -0.126 0.000 1.058 116 V CA 2.068 64.203 62.300 -0.274 0.000 1.022 116 V CB -0.562 31.022 31.823 -0.398 0.000 0.640 116 V HN 0.408 nan 8.190 nan 0.000 0.445 117 I N -0.470 120.072 120.570 -0.047 0.000 2.226 117 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 117 I C 2.611 178.734 176.117 0.010 0.000 1.100 117 I CA 1.935 63.251 61.300 0.026 0.000 1.374 117 I CB -0.390 37.671 38.000 0.101 0.000 1.057 117 I HN 0.423 nan 8.210 nan 0.000 0.413 118 E N 0.904 121.104 120.200 -0.000 0.000 2.072 118 E HA -0.246 4.104 4.350 -0.000 0.000 0.191 118 E C 1.756 178.347 176.600 -0.015 0.000 0.985 118 E CA 1.274 57.674 56.400 0.001 0.000 0.801 118 E CB 0.113 29.816 29.700 0.005 0.000 0.750 118 E HN 0.372 nan 8.360 nan 0.000 0.452 119 D N -0.453 119.924 120.400 -0.038 0.000 2.144 119 D HA -0.105 4.535 4.640 -0.000 0.000 0.200 119 D C 1.842 178.115 176.300 -0.046 0.000 0.978 119 D CA 1.181 55.155 54.000 -0.042 0.000 0.833 119 D CB -0.050 40.711 40.800 -0.065 0.000 0.961 119 D HN 0.185 nan 8.370 nan 0.000 0.470 120 T N 0.964 115.487 114.554 -0.050 0.000 2.674 120 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 120 T C 1.999 176.686 174.700 -0.023 0.000 1.039 120 T CA 0.951 63.028 62.100 -0.039 0.000 1.150 120 T CB -0.052 68.811 68.868 -0.010 0.000 0.864 120 T HN 0.180 nan 8.240 nan 0.000 0.427 121 R N 0.803 121.297 120.500 -0.009 0.000 2.127 121 R HA -0.064 4.276 4.340 -0.000 0.000 0.238 121 R C 2.494 178.788 176.300 -0.011 0.000 1.134 121 R CA 1.196 57.292 56.100 -0.006 0.000 0.975 121 R CB -0.207 30.096 30.300 0.005 0.000 0.865 121 R HN 0.199 nan 8.270 nan 0.000 0.447 122 K N 0.654 121.046 120.400 -0.012 0.000 2.026 122 K HA -0.054 4.266 4.320 -0.000 0.000 0.208 122 K C 2.053 178.643 176.600 -0.017 0.000 1.048 122 K CA 1.777 58.057 56.287 -0.012 0.000 0.929 122 K CB -0.097 32.397 32.500 -0.010 0.000 0.713 122 K HN -0.038 nan 8.250 nan 0.000 0.439 123 S N 0.281 115.966 115.700 -0.025 0.000 2.402 123 S HA 0.001 4.471 4.470 -0.000 0.000 0.229 123 S C 1.783 176.365 174.600 -0.030 0.000 1.021 123 S CA 1.048 59.230 58.200 -0.030 0.000 0.974 123 S CB -0.250 62.925 63.200 -0.042 0.000 0.800 123 S HN 0.256 nan 8.310 nan 0.000 0.484 124 I N 1.161 121.713 120.570 -0.029 0.000 2.454 124 I HA -0.177 3.993 4.170 -0.000 0.000 0.254 124 I C 2.477 178.580 176.117 -0.024 0.000 1.156 124 I CA 1.111 62.393 61.300 -0.031 0.000 1.433 124 I CB -0.224 37.760 38.000 -0.027 0.000 1.082 124 I HN 0.326 nan 8.210 nan 0.000 0.432 125 E N 1.175 121.363 120.200 -0.019 0.000 2.021 125 E HA -0.146 4.204 4.350 -0.000 0.000 0.189 125 E C 2.081 178.672 176.600 -0.016 0.000 0.980 125 E CA 0.838 57.229 56.400 -0.015 0.000 0.803 125 E CB 0.134 29.827 29.700 -0.011 0.000 0.766 125 E HN 0.263 nan 8.360 nan 0.000 0.449 126 K N 0.306 120.696 120.400 -0.016 0.000 2.218 126 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 126 K C 1.912 178.501 176.600 -0.018 0.000 1.046 126 K CA 0.845 57.123 56.287 -0.015 0.000 0.933 126 K CB -0.087 32.404 32.500 -0.016 0.000 0.728 126 K HN 0.191 nan 8.250 nan 0.000 0.454 127 L N 0.292 121.502 121.223 -0.021 0.000 2.418 127 L HA -0.061 4.279 4.340 -0.000 0.000 0.218 127 L C 2.218 179.075 176.870 -0.021 0.000 1.125 127 L CA 0.401 55.227 54.840 -0.023 0.000 0.835 127 L CB -0.097 41.943 42.059 -0.031 0.000 0.953 127 L HN 0.173 nan 8.230 nan 0.000 0.454 128 E N 0.341 120.530 120.200 -0.019 0.000 2.267 128 E HA -0.241 4.109 4.350 -0.000 0.000 0.197 128 E C 1.188 177.780 176.600 -0.014 0.000 0.998 128 E CA 1.266 57.656 56.400 -0.017 0.000 0.830 128 E CB 0.224 29.915 29.700 -0.014 0.000 0.751 128 E HN 0.380 nan 8.360 nan 0.000 0.491 129 D N -1.100 119.292 120.400 -0.013 0.000 2.388 129 D HA 0.074 4.714 4.640 -0.000 0.000 0.208 129 D C 1.617 177.910 176.300 -0.011 0.000 1.035 129 D CA 0.257 54.250 54.000 -0.011 0.000 0.875 129 D CB 0.324 41.118 40.800 -0.010 0.000 0.984 129 D HN 0.241 nan 8.370 nan 0.000 0.508 130 L N -0.304 120.911 121.223 -0.013 0.000 2.116 130 L HA 0.147 4.487 4.340 -0.000 0.000 0.200 130 L C 0.354 177.216 176.870 -0.013 0.000 1.084 130 L CA 0.586 55.417 54.840 -0.013 0.000 0.766 130 L CB 0.224 42.274 42.059 -0.016 0.000 0.930 130 L HN -0.156 nan 8.230 nan 0.000 0.453 131 D N -1.386 119.004 120.400 -0.016 0.000 2.764 131 D HA 0.250 4.890 4.640 -0.000 0.000 0.227 131 D C 0.351 176.639 176.300 -0.020 0.000 1.347 131 D CA -0.293 53.698 54.000 -0.016 0.000 0.953 131 D CB 1.405 42.196 40.800 -0.015 0.000 1.476 131 D HN -0.045 nan 8.370 nan 0.000 0.585 132 L N 2.597 123.809 121.223 -0.018 0.000 2.056 132 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 132 L C 2.191 179.044 176.870 -0.028 0.000 1.078 132 L CA 0.655 55.482 54.840 -0.022 0.000 0.749 132 L CB -0.231 41.818 42.059 -0.017 0.000 0.901 132 L HN 0.402 nan 8.230 nan 0.000 0.433 133 V N -0.945 118.955 119.914 -0.023 0.000 2.324 133 V HA -0.314 3.806 4.120 -0.000 0.000 0.250 133 V C 2.576 178.646 176.094 -0.041 0.000 1.060 133 V CA 2.117 64.401 62.300 -0.026 0.000 1.042 133 V CB -0.510 31.304 31.823 -0.014 0.000 0.650 133 V HN 0.359 nan 8.190 nan 0.000 0.450 134 S N -1.367 114.310 115.700 -0.038 0.000 2.406 134 S HA -0.202 4.268 4.470 -0.000 0.000 0.228 134 S C 1.982 176.540 174.600 -0.071 0.000 1.020 134 S CA 1.428 59.598 58.200 -0.051 0.000 0.965 134 S CB -0.187 62.992 63.200 -0.035 0.000 0.798 134 S HN 0.705 nan 8.310 nan 0.000 0.488 135 Q N 0.954 120.719 119.800 -0.058 0.000 2.046 135 Q HA -0.182 4.158 4.340 -0.000 0.000 0.200 135 Q C 1.630 177.582 176.000 -0.080 0.000 0.975 135 Q CA 1.723 57.489 55.803 -0.061 0.000 0.836 135 Q CB -0.282 28.430 28.738 -0.043 0.000 0.896 135 Q HN 0.395 nan 8.270 nan 0.000 0.428 136 D N 0.278 120.635 120.400 -0.072 0.000 2.218 136 D HA -0.154 4.486 4.640 -0.000 0.000 0.204 136 D C 1.949 178.174 176.300 -0.126 0.000 0.976 136 D CA 0.611 54.565 54.000 -0.077 0.000 0.853 136 D CB -0.155 40.613 40.800 -0.054 0.000 0.939 136 D HN 0.316 nan 8.370 nan 0.000 0.481 137 L N -0.223 120.902 121.223 -0.163 0.000 1.988 137 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 137 L C 2.213 178.783 176.870 -0.500 0.000 1.071 137 L CA 1.013 55.677 54.840 -0.293 0.000 0.744 137 L CB -0.250 41.665 42.059 -0.240 0.000 0.893 137 L HN 0.137 nan 8.230 nan 0.000 0.433 138 L N -0.293 120.721 121.223 -0.349 0.000 2.265 138 L HA -0.225 4.115 4.340 -0.000 0.000 0.215 138 L C 2.395 179.164 176.870 -0.168 0.000 1.117 138 L CA 0.844 55.517 54.840 -0.279 0.000 0.782 138 L CB -0.264 41.723 42.059 -0.120 0.000 0.914 138 L HN 0.358 nan 8.230 nan 0.000 0.441 139 I N -0.378 120.107 120.570 -0.141 0.000 2.353 139 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 139 I C 2.742 178.820 176.117 -0.064 0.000 1.119 139 I CA 0.953 62.208 61.300 -0.075 0.000 1.417 139 I CB -0.321 37.645 38.000 -0.058 0.000 1.078 139 I HN 0.187 nan 8.210 nan 0.000 0.421 140 A N 0.150 122.905 122.820 -0.108 0.000 1.898 140 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 140 A C 2.076 179.657 177.584 -0.006 0.000 1.181 140 A CA 1.454 53.462 52.037 -0.048 0.000 0.620 140 A CB -1.085 17.884 19.000 -0.052 0.000 0.819 140 A HN 0.472 nan 8.150 nan 0.000 0.442 141 H N -0.895 117.997 119.070 -0.297 0.000 2.423 141 H HA 0.021 4.577 4.556 -0.000 0.000 0.297 141 H C 2.479 177.713 175.328 -0.157 0.000 1.075 141 H CA 0.467 56.197 56.048 -0.530 0.000 1.342 141 H CB 0.083 29.425 29.762 -0.701 0.000 1.395 141 H HN 0.582 nan 8.280 nan 0.000 0.530 142 A N 0.908 123.761 122.820 0.055 0.000 1.873 142 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 142 A C 2.699 180.334 177.584 0.085 0.000 1.186 142 A CA 1.350 53.430 52.037 0.072 0.000 0.616 142 A CB -1.184 17.840 19.000 0.039 0.000 0.823 142 A HN 0.475 nan 8.150 nan 0.000 0.442 143 G N -0.544 108.294 108.800 0.062 0.000 2.469 143 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.219 143 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.219 143 G C 1.452 176.409 174.900 0.096 0.000 1.150 143 G CA 1.146 46.285 45.100 0.065 0.000 0.763 143 G HN 0.481 nan 8.290 nan 0.000 0.561 144 E N -0.169 120.103 120.200 0.120 0.000 2.112 144 E HA 0.011 4.361 4.350 -0.000 0.000 0.190 144 E C 2.650 179.361 176.600 0.185 0.000 0.979 144 E CA 0.226 56.710 56.400 0.140 0.000 0.814 144 E CB -0.240 29.576 29.700 0.194 0.000 0.762 144 E HN 0.252 nan 8.360 nan 0.000 0.460 145 L N 1.478 122.835 121.223 0.224 0.000 2.056 145 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 145 L C 2.091 179.183 176.870 0.369 0.000 1.078 145 L CA 1.599 56.635 54.840 0.326 0.000 0.749 145 L CB -0.897 41.314 42.059 0.253 0.000 0.901 145 L HN 0.125 nan 8.230 nan 0.000 0.433 146 E N -0.828 119.520 120.200 0.247 0.000 2.153 146 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 146 E C 2.122 178.854 176.600 0.219 0.000 0.988 146 E CA 0.927 57.457 56.400 0.216 0.000 0.811 146 E CB -0.007 29.777 29.700 0.140 0.000 0.746 146 E HN 0.339 nan 8.360 nan 0.000 0.466 147 K N 0.113 120.632 120.400 0.197 0.000 2.228 147 K HA -0.114 4.206 4.320 -0.000 0.000 0.202 147 K C 1.826 178.549 176.600 0.204 0.000 1.051 147 K CA 0.550 56.966 56.287 0.216 0.000 0.960 147 K CB -0.009 32.561 32.500 0.117 0.000 0.743 147 K HN 0.058 nan 8.250 nan 0.000 0.458 148 F N 2.006 121.937 119.950 -0.032 0.000 2.206 148 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 148 F C 2.383 178.107 175.800 -0.126 0.000 1.090 148 F CA 1.286 59.183 58.000 -0.172 0.000 1.323 148 F CB -0.111 38.786 39.000 -0.172 0.000 1.028 148 F HN 0.084 nan 8.300 nan 0.000 0.492 149 Q N -0.817 118.945 119.800 -0.062 0.000 2.124 149 Q HA -0.279 4.061 4.340 -0.000 0.000 0.202 149 Q C 2.137 178.111 176.000 -0.044 0.000 0.977 149 Q CA 2.107 57.809 55.803 -0.169 0.000 0.850 149 Q CB -0.657 28.136 28.738 0.091 0.000 0.901 149 Q HN 0.622 nan 8.270 nan 0.000 0.429 150 W N 0.354 121.639 121.300 -0.025 0.000 2.335 150 W HA -0.234 4.426 4.660 0.000 0.000 0.311 150 W C 1.467 178.032 176.519 0.076 0.000 1.213 150 W CA 1.358 58.732 57.345 0.048 0.000 1.274 150 W CB -0.726 28.806 29.460 0.121 0.000 1.148 150 W HN 0.166 nan 8.180 nan 0.000 0.498 151 F N 0.290 119.947 119.950 -0.488 0.000 2.154 151 F HA -0.246 4.281 4.527 -0.000 0.000 0.301 151 F C 2.367 177.832 175.800 -0.559 0.000 1.087 151 F CA 1.865 59.463 58.000 -0.670 0.000 1.274 151 F CB -1.318 37.357 39.000 -0.542 0.000 1.009 151 F HN -0.250 nan 8.300 nan 0.000 0.485 152 V N -0.347 119.302 119.914 -0.441 0.000 2.323 152 V HA -0.218 3.902 4.120 -0.000 0.000 0.244 152 V C 2.329 178.290 176.094 -0.223 0.000 1.041 152 V CA 1.665 63.713 62.300 -0.420 0.000 1.025 152 V CB -0.506 31.017 31.823 -0.500 0.000 0.656 152 V HN 0.189 nan 8.190 nan 0.000 0.451 153 R N 0.304 120.698 120.500 -0.178 0.000 2.189 153 R HA -0.019 4.321 4.340 -0.000 0.000 0.223 153 R C 2.300 178.518 176.300 -0.136 0.000 1.092 153 R CA 1.140 57.177 56.100 -0.105 0.000 0.989 153 R CB -0.467 29.834 30.300 0.002 0.000 0.876 153 R HN 0.526 nan 8.270 nan 0.000 0.457 154 A N 0.373 123.026 122.820 -0.277 0.000 2.015 154 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 154 A C 1.247 178.677 177.584 -0.256 0.000 1.163 154 A CA 1.269 53.099 52.037 -0.345 0.000 0.646 154 A CB -0.392 18.176 19.000 -0.719 0.000 0.806 154 A HN 0.297 nan 8.150 nan 0.000 0.448 155 H N -0.868 118.035 119.070 -0.277 0.000 2.535 155 H HA 0.236 4.792 4.556 -0.000 0.000 0.273 155 H C 1.333 176.573 175.328 -0.147 0.000 0.983 155 H CA 1.005 56.934 56.048 -0.199 0.000 1.238 155 H CB 0.085 29.737 29.762 -0.183 0.000 1.412 155 H HN 0.410 nan 8.280 nan 0.000 0.562 156 L N -0.352 120.843 121.223 -0.046 0.000 2.693 156 L HA 0.186 4.526 4.340 -0.000 0.000 0.235 156 L C 0.370 177.186 176.870 -0.091 0.000 1.127 156 L CA -0.020 54.769 54.840 -0.085 0.000 0.914 156 L CB 0.342 42.309 42.059 -0.154 0.000 1.193 156 L HN 0.151 nan 8.230 nan 0.000 0.502 157 E N 0.951 121.102 120.200 -0.081 0.000 2.404 157 E HA 0.119 4.469 4.350 -0.000 0.000 0.261 157 E C -0.103 176.468 176.600 -0.049 0.000 1.074 157 E CA -0.003 56.364 56.400 -0.055 0.000 0.917 157 E CB 1.342 31.018 29.700 -0.038 0.000 0.965 157 E HN -0.012 nan 8.360 nan 0.000 0.433 158 S N 0.501 116.183 115.700 -0.030 0.000 2.593 158 S HA 0.428 4.898 4.470 -0.000 0.000 0.297 158 S C -0.370 174.220 174.600 -0.017 0.000 1.112 158 S CA -0.631 57.555 58.200 -0.024 0.000 1.043 158 S CB 1.280 64.470 63.200 -0.015 0.000 1.054 158 S HN 0.550 nan 8.310 nan 0.000 0.516 159 A N 2.787 125.596 122.820 -0.018 0.000 3.052 159 A HA 0.483 4.803 4.320 -0.000 0.000 0.285 159 A C 1.240 178.821 177.584 -0.005 0.000 1.928 159 A CA 0.553 52.582 52.037 -0.014 0.000 1.453 159 A CB -1.801 17.190 19.000 -0.015 0.000 0.970 159 A HN 1.509 nan 8.150 nan 0.000 0.603 160 G N -0.460 108.340 108.800 0.001 0.000 4.197 160 G HA2 0.398 4.358 3.960 -0.000 0.000 0.197 160 G HA3 0.398 4.358 3.960 -0.000 0.000 0.197 160 G C 0.845 175.753 174.900 0.013 0.000 1.033 160 G CA 0.860 45.963 45.100 0.006 0.000 0.876 160 G HN 1.925 nan 8.290 nan 0.000 0.314 161 G N -1.815 106.993 108.800 0.014 0.000 3.658 161 G HA2 0.495 4.455 3.960 -0.000 0.000 0.220 161 G HA3 0.495 4.455 3.960 -0.000 0.000 0.220 161 G C 0.360 175.273 174.900 0.022 0.000 0.917 161 G CA 1.218 46.332 45.100 0.024 0.000 0.865 161 G HN 1.570 nan 8.290 nan 0.000 0.652 162 Q N 0.831 120.638 119.800 0.012 0.000 2.261 162 Q HA 0.815 5.155 4.340 -0.000 0.000 0.252 162 Q C -0.086 175.909 176.000 -0.009 0.000 0.915 162 Q CA -0.418 55.391 55.803 0.010 0.000 0.915 162 Q CB 1.397 30.142 28.738 0.012 0.000 1.204 162 Q HN 0.469 nan 8.270 nan 0.000 0.421 163 L N 1.625 122.837 121.223 -0.017 0.000 2.439 163 L HA 0.750 5.090 4.340 -0.000 0.000 0.261 163 L C 1.061 177.872 176.870 -0.098 0.000 1.153 163 L CA 0.881 55.669 54.840 -0.087 0.000 0.808 163 L CB 1.787 43.768 42.059 -0.129 0.000 1.126 163 L HN 0.968 nan 8.230 nan 0.000 0.460 164 T N -0.231 114.220 114.554 -0.172 0.000 3.038 164 T HA 0.531 4.881 4.350 -0.000 0.000 0.344 164 T C -0.209 174.408 174.700 -0.138 0.000 1.054 164 T CA -0.532 61.509 62.100 -0.099 0.000 1.092 164 T CB -0.221 68.618 68.868 -0.048 0.000 1.031 164 T HN 0.558 nan 8.240 nan 0.000 0.482 165 H N 0.000 119.080 119.070 0.017 0.000 2.539 165 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 165 H CA 0.000 56.059 56.048 0.018 0.000 1.023 165 H CB 0.000 29.774 29.762 0.021 0.000 1.292 165 H HN 0.000 nan 8.280 nan 0.000 0.496