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 2anq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.349 176.300 0.082 0.000 1.140 1 M CA 0.000 55.341 55.300 0.068 0.000 0.988 1 M CB 0.000 32.640 32.600 0.067 0.000 1.302 2 I N 3.017 123.658 120.570 0.119 0.000 2.377 2 I HA 0.565 4.737 4.170 0.002 0.000 0.293 2 I C -0.365 175.855 176.117 0.172 0.000 0.987 2 I CA -0.374 61.010 61.300 0.140 0.000 1.185 2 I CB 2.183 40.309 38.000 0.210 0.000 1.341 2 I HN 0.722 nan 8.210 nan 0.000 0.455 3 S N 6.152 121.937 115.700 0.142 0.000 2.566 3 S HA 0.704 5.175 4.470 0.002 0.000 0.298 3 S C -0.862 173.839 174.600 0.168 0.000 1.083 3 S CA -0.631 57.690 58.200 0.202 0.000 0.978 3 S CB 2.017 65.383 63.200 0.277 0.000 1.073 3 S HN 0.209 nan 8.310 nan 0.000 0.491 4 L N 2.204 123.556 121.223 0.215 0.000 2.322 4 L HA 0.631 4.972 4.340 0.002 0.000 0.281 4 L C -0.561 176.433 176.870 0.206 0.000 1.014 4 L CA -0.302 54.674 54.840 0.226 0.000 0.815 4 L CB 1.287 43.479 42.059 0.223 0.000 1.247 4 L HN 0.673 nan 8.230 nan 0.000 0.421 5 I N 2.641 123.346 120.570 0.225 0.000 2.498 5 I HA 0.862 5.033 4.170 0.002 0.000 0.290 5 I C -1.011 175.262 176.117 0.261 0.000 1.032 5 I CA -0.186 61.238 61.300 0.205 0.000 1.073 5 I CB 1.516 39.568 38.000 0.086 0.000 1.251 5 I HN 0.733 nan 8.210 nan 0.000 0.426 6 A N 5.259 128.136 122.820 0.096 0.000 2.610 6 A HA 0.884 5.205 4.320 0.002 0.000 0.291 6 A C -1.756 175.815 177.584 -0.021 0.000 1.086 6 A CA -0.438 51.635 52.037 0.059 0.000 0.677 6 A CB 1.534 20.413 19.000 -0.202 0.000 1.278 6 A HN 0.935 nan 8.150 nan 0.000 0.414 7 A N 0.678 123.544 122.820 0.076 0.000 2.291 7 A HA 0.685 5.007 4.320 0.002 0.000 0.311 7 A C -1.348 176.223 177.584 -0.022 0.000 1.224 7 A CA -0.284 51.754 52.037 0.002 0.000 0.821 7 A CB 0.180 19.271 19.000 0.153 0.000 1.172 7 A HN 0.811 nan 8.150 nan 0.000 0.494 8 L N 2.182 123.265 121.223 -0.233 0.000 2.313 8 L HA 0.714 5.055 4.340 0.002 0.000 0.283 8 L C 0.781 177.508 176.870 -0.239 0.000 1.013 8 L CA 0.220 54.968 54.840 -0.153 0.000 0.816 8 L CB 1.307 43.257 42.059 -0.181 0.000 1.236 8 L HN 0.837 nan 8.230 nan 0.000 0.419 9 A N 3.136 125.867 122.820 -0.150 0.000 2.450 9 A HA 0.711 5.033 4.320 0.002 0.000 0.281 9 A C -0.182 177.387 177.584 -0.026 0.000 1.372 9 A CA -0.577 51.358 52.037 -0.169 0.000 0.886 9 A CB 0.268 19.254 19.000 -0.023 0.000 1.462 9 A HN 0.352 nan 8.150 nan 0.000 0.514 10 V N 1.431 121.337 119.914 -0.013 0.000 2.788 10 V HA 0.110 4.231 4.120 0.002 0.000 0.307 10 V C 0.150 176.294 176.094 0.084 0.000 1.069 10 V CA 1.453 63.770 62.300 0.028 0.000 1.173 10 V CB 0.151 31.984 31.823 0.015 0.000 0.925 10 V HN 0.938 nan 8.190 nan 0.000 0.492 11 D N 3.007 123.468 120.400 0.100 0.000 3.041 11 D HA -0.209 4.432 4.640 0.002 0.000 0.220 11 D C 0.979 177.430 176.300 0.252 0.000 1.157 11 D CA 1.106 55.199 54.000 0.154 0.000 0.876 11 D CB -0.797 40.105 40.800 0.170 0.000 1.107 11 D HN 0.895 nan 8.370 nan 0.000 0.422 12 R N -3.115 117.506 120.500 0.202 0.000 3.989 12 R HA -0.212 4.129 4.340 0.002 0.000 0.377 12 R C 0.062 176.495 176.300 0.223 0.000 1.158 12 R CA 0.813 57.060 56.100 0.245 0.000 1.035 12 R CB -2.190 28.312 30.300 0.338 0.000 1.557 12 R HN 0.239 nan 8.270 nan 0.000 0.551 13 V N 2.552 122.539 119.914 0.122 0.000 2.557 13 V HA -0.055 4.066 4.120 0.002 0.000 0.301 13 V C 1.899 178.089 176.094 0.160 0.000 1.026 13 V CA 1.476 63.739 62.300 -0.063 0.000 1.137 13 V CB 0.627 32.431 31.823 -0.031 0.000 0.917 13 V HN 0.378 nan 8.190 nan 0.000 0.484 14 I N 2.196 122.859 120.570 0.156 0.000 4.288 14 I HA 0.679 4.850 4.170 0.002 0.000 0.331 14 I C 0.689 176.885 176.117 0.132 0.000 1.322 14 I CA 0.304 61.794 61.300 0.317 0.000 1.149 14 I CB 0.807 39.021 38.000 0.357 0.000 1.112 14 I HN 0.624 nan 8.210 nan 0.000 0.403 15 G N 1.721 110.515 108.800 -0.011 0.000 2.632 15 G HA2 0.579 4.541 3.960 0.002 0.000 0.292 15 G HA3 0.579 4.541 3.960 0.002 0.000 0.292 15 G C -1.859 172.968 174.900 -0.122 0.000 1.465 15 G CA -0.602 44.421 45.100 -0.128 0.000 0.824 15 G HN 0.108 nan 8.290 nan 0.000 0.509 16 M N 0.664 120.176 119.600 -0.147 0.000 2.322 16 M HA 0.634 5.116 4.480 0.002 0.000 0.286 16 M C -0.563 175.670 176.300 -0.111 0.000 1.111 16 M CA -0.112 55.124 55.300 -0.106 0.000 0.941 16 M CB 1.462 34.007 32.600 -0.091 0.000 1.671 16 M HN 0.787 nan 8.290 nan 0.000 0.470 17 E N 2.791 122.937 120.200 -0.089 0.000 2.273 17 E HA -0.251 4.100 4.350 0.002 0.000 0.177 17 E C -0.337 176.198 176.600 -0.109 0.000 1.511 17 E CA 0.871 57.216 56.400 -0.092 0.000 0.675 17 E CB -1.240 28.413 29.700 -0.077 0.000 1.094 17 E HN 0.887 nan 8.360 nan 0.000 0.348 18 N N -1.465 117.165 118.700 -0.117 0.000 2.666 18 N HA -0.303 4.439 4.740 0.002 0.000 0.248 18 N C -0.988 174.445 175.510 -0.128 0.000 1.118 18 N CA 1.577 54.559 53.050 -0.113 0.000 0.722 18 N CB -0.454 37.974 38.487 -0.098 0.000 1.050 18 N HN 0.629 nan 8.380 nan 0.000 0.550 19 A N -0.856 121.866 122.820 -0.163 0.000 2.566 19 A HA 0.737 5.058 4.320 0.002 0.000 0.292 19 A C -0.262 177.110 177.584 -0.353 0.000 1.112 19 A CA -0.705 51.198 52.037 -0.223 0.000 0.707 19 A CB 1.088 19.968 19.000 -0.200 0.000 1.302 19 A HN 0.108 nan 8.150 nan 0.000 0.409 20 M N 1.834 121.127 119.600 -0.511 0.000 2.151 20 M HA 0.242 4.723 4.480 0.002 0.000 0.349 20 M C -2.060 173.578 176.300 -1.103 0.000 1.284 20 M CA -1.378 53.293 55.300 -1.049 0.000 1.173 20 M CB 0.685 32.644 32.600 -1.068 0.000 1.469 20 M HN 0.301 nan 8.290 nan 0.000 0.439 21 P HA -0.028 nan 4.420 nan 0.000 0.301 21 P C -1.536 175.699 177.300 -0.108 0.000 1.560 21 P CA 0.508 63.399 63.100 -0.348 0.000 0.784 21 P CB -0.655 30.956 31.700 -0.148 0.000 1.715 22 W N -2.310 119.003 121.300 0.021 0.000 3.025 22 W HA 0.532 5.194 4.660 0.002 0.000 0.343 22 W C -1.539 174.995 176.519 0.025 0.000 1.246 22 W CA -1.313 56.070 57.345 0.063 0.000 1.178 22 W CB 0.243 29.764 29.460 0.102 0.000 1.463 22 W HN -0.328 nan 8.180 nan 0.000 0.578 23 N N 1.190 120.106 118.700 0.360 0.000 2.623 23 N HA 0.522 5.263 4.740 0.002 0.000 0.256 23 N C -2.092 173.513 175.510 0.159 0.000 1.045 23 N CA -0.262 52.901 53.050 0.189 0.000 0.863 23 N CB 0.630 39.160 38.487 0.071 0.000 1.182 23 N HN 0.541 nan 8.380 nan 0.000 0.523 24 L N 5.746 127.077 121.223 0.180 0.000 2.417 24 L HA 0.491 4.832 4.340 0.002 0.000 0.259 24 L C -1.459 175.403 176.870 -0.013 0.000 1.023 24 L CA -1.456 53.386 54.840 0.004 0.000 0.901 24 L CB 1.876 43.856 42.059 -0.132 0.000 1.227 24 L HN 0.431 nan 8.230 nan 0.000 0.454 25 P HA -0.207 nan 4.420 nan 0.000 0.216 25 P C 1.382 178.689 177.300 0.012 0.000 1.150 25 P CA 1.475 64.581 63.100 0.010 0.000 0.837 25 P CB 0.437 32.144 31.700 0.010 0.000 0.786 26 A N 0.191 122.981 122.820 -0.050 0.000 1.978 26 A HA -0.236 4.086 4.320 0.002 0.000 0.220 26 A C 2.152 179.809 177.584 0.122 0.000 1.170 26 A CA 2.286 54.320 52.037 -0.004 0.000 0.636 26 A CB -1.655 17.266 19.000 -0.131 0.000 0.810 26 A HN 0.230 nan 8.150 nan 0.000 0.448 27 D N -0.806 119.611 120.400 0.029 0.000 2.162 27 D HA -0.084 4.558 4.640 0.002 0.000 0.203 27 D C 1.786 178.251 176.300 0.275 0.000 0.967 27 D CA 0.647 54.774 54.000 0.213 0.000 0.840 27 D CB -0.082 40.771 40.800 0.088 0.000 0.972 27 D HN 0.218 nan 8.370 nan 0.000 0.482 28 L N 0.556 121.884 121.223 0.176 0.000 2.083 28 L HA -0.048 4.293 4.340 0.002 0.000 0.209 28 L C 2.502 179.499 176.870 0.213 0.000 1.083 28 L CA 1.518 56.465 54.840 0.179 0.000 0.752 28 L CB -1.480 40.634 42.059 0.091 0.000 0.899 28 L HN 0.136 nan 8.230 nan 0.000 0.433 29 A N -0.296 122.618 122.820 0.157 0.000 1.858 29 A HA -0.272 4.049 4.320 0.002 0.000 0.216 29 A C 2.197 179.842 177.584 0.102 0.000 1.190 29 A CA 1.541 53.646 52.037 0.113 0.000 0.617 29 A CB -1.185 17.872 19.000 0.095 0.000 0.827 29 A HN 0.658 nan 8.150 nan 0.000 0.443 30 W N 0.064 121.302 121.300 -0.103 0.000 2.325 30 W HA -0.272 4.389 4.660 0.002 0.000 0.299 30 W C 1.828 178.251 176.519 -0.159 0.000 1.215 30 W CA 2.021 59.199 57.345 -0.279 0.000 1.244 30 W CB -0.627 28.410 29.460 -0.705 0.000 1.140 30 W HN 0.404 nan 8.180 nan 0.000 0.523 31 F N 2.092 122.025 119.950 -0.028 0.000 2.102 31 F HA -0.165 4.363 4.527 0.002 0.000 0.298 31 F C 2.695 178.368 175.800 -0.211 0.000 1.105 31 F CA 2.962 60.890 58.000 -0.120 0.000 1.239 31 F CB -0.849 38.172 39.000 0.034 0.000 0.991 31 F HN -0.218 nan 8.300 nan 0.000 0.474 32 K N 0.132 120.487 120.400 -0.075 0.000 2.097 32 K HA -0.195 4.126 4.320 0.002 0.000 0.206 32 K C 2.491 178.908 176.600 -0.305 0.000 1.049 32 K CA 1.098 57.286 56.287 -0.165 0.000 0.933 32 K CB -0.233 32.272 32.500 0.008 0.000 0.717 32 K HN 0.159 nan 8.250 nan 0.000 0.442 33 R N 0.635 120.952 120.500 -0.305 0.000 2.081 33 R HA -0.079 4.262 4.340 0.002 0.000 0.235 33 R C 1.014 177.024 176.300 -0.483 0.000 1.131 33 R CA 1.821 57.717 56.100 -0.341 0.000 0.960 33 R CB -0.242 29.867 30.300 -0.317 0.000 0.856 33 R HN 0.325 nan 8.270 nan 0.000 0.436 34 N N -1.076 117.201 118.700 -0.706 0.000 2.322 34 N HA -0.040 4.701 4.740 0.002 0.000 0.194 34 N C 0.727 175.787 175.510 -0.750 0.000 1.126 34 N CA 0.759 53.336 53.050 -0.789 0.000 0.845 34 N CB 0.752 38.555 38.487 -1.140 0.000 0.976 34 N HN 0.293 nan 8.380 nan 0.000 0.475 35 T N -3.050 111.085 114.554 -0.698 0.000 2.964 35 T HA 0.179 4.530 4.350 0.002 0.000 0.250 35 T C 0.442 174.900 174.700 -0.403 0.000 0.982 35 T CA -0.395 61.332 62.100 -0.623 0.000 0.959 35 T CB -0.085 68.243 68.868 -0.900 0.000 1.141 35 T HN -0.082 nan 8.240 nan 0.000 0.494 36 L N 3.685 124.700 121.223 -0.346 0.000 2.593 36 L HA 0.157 4.498 4.340 0.002 0.000 0.287 36 L C -0.027 176.733 176.870 -0.184 0.000 1.243 36 L CA 1.271 55.979 54.840 -0.220 0.000 0.890 36 L CB -0.564 41.386 42.059 -0.181 0.000 1.134 36 L HN 0.372 nan 8.230 nan 0.000 0.502 37 D N 2.307 122.624 120.400 -0.138 0.000 2.870 37 D HA -0.202 4.440 4.640 0.002 0.000 0.228 37 D C -0.340 175.888 176.300 -0.120 0.000 1.147 37 D CA 0.918 54.850 54.000 -0.112 0.000 0.757 37 D CB -0.761 39.980 40.800 -0.099 0.000 1.091 37 D HN 0.623 nan 8.370 nan 0.000 0.429 38 K N -0.225 120.089 120.400 -0.143 0.000 2.469 38 K HA 0.473 4.794 4.320 0.002 0.000 0.254 38 K C -2.778 173.741 176.600 -0.135 0.000 0.939 38 K CA -1.709 54.493 56.287 -0.142 0.000 0.812 38 K CB 2.942 35.333 32.500 -0.183 0.000 1.301 38 K HN -0.228 nan 8.250 nan 0.000 0.433 39 P HA 0.046 nan 4.420 nan 0.000 0.276 39 P C -0.624 176.597 177.300 -0.133 0.000 1.230 39 P CA -0.493 62.540 63.100 -0.113 0.000 0.776 39 P CB 0.717 32.361 31.700 -0.093 0.000 0.888 40 V N 1.708 121.544 119.914 -0.130 0.000 2.495 40 V HA 0.583 4.704 4.120 0.002 0.000 0.298 40 V C -0.247 175.756 176.094 -0.152 0.000 1.031 40 V CA -0.820 61.404 62.300 -0.128 0.000 0.871 40 V CB 1.377 33.158 31.823 -0.071 0.000 0.988 40 V HN 0.297 nan 8.190 nan 0.000 0.432 41 I N 6.734 127.187 120.570 -0.194 0.000 2.377 41 I HA 0.666 4.837 4.170 0.002 0.000 0.293 41 I C 0.083 176.072 176.117 -0.214 0.000 0.987 41 I CA -0.471 60.683 61.300 -0.245 0.000 1.185 41 I CB 1.720 39.477 38.000 -0.406 0.000 1.341 41 I HN 0.872 nan 8.210 nan 0.000 0.455 42 M N 4.169 123.665 119.600 -0.175 0.000 2.569 42 M HA 0.721 5.202 4.480 0.002 0.000 0.279 42 M C -0.450 175.791 176.300 -0.099 0.000 1.253 42 M CA -0.695 54.529 55.300 -0.126 0.000 0.867 42 M CB 1.904 34.465 32.600 -0.065 0.000 1.727 42 M HN 0.474 nan 8.290 nan 0.000 0.467 43 G N 0.773 109.536 108.800 -0.061 0.000 2.616 43 G HA2 0.294 4.256 3.960 0.002 0.000 0.268 43 G HA3 0.294 4.256 3.960 0.002 0.000 0.268 43 G C 0.219 175.122 174.900 0.004 0.000 1.213 43 G CA -0.576 44.511 45.100 -0.022 0.000 0.926 43 G HN 0.993 nan 8.290 nan 0.000 0.523 44 R N -1.067 119.431 120.500 -0.003 0.000 2.092 44 R HA -0.073 4.268 4.340 0.002 0.000 0.231 44 R C 2.124 178.497 176.300 0.122 0.000 1.119 44 R CA 1.495 57.645 56.100 0.083 0.000 0.970 44 R CB -0.340 30.014 30.300 0.090 0.000 0.864 44 R HN 0.824 nan 8.270 nan 0.000 0.440 45 H N -1.181 117.955 119.070 0.109 0.000 2.387 45 H HA -0.046 4.511 4.556 0.002 0.000 0.299 45 H C 1.839 177.186 175.328 0.031 0.000 1.090 45 H CA 1.898 57.982 56.048 0.059 0.000 1.332 45 H CB 0.149 29.929 29.762 0.030 0.000 1.386 45 H HN 0.188 nan 8.280 nan 0.000 0.516 46 T N 0.517 115.162 114.554 0.152 0.000 2.867 46 T HA -0.187 4.164 4.350 0.002 0.000 0.268 46 T C 1.680 176.444 174.700 0.106 0.000 1.057 46 T CA 0.935 63.078 62.100 0.072 0.000 1.136 46 T CB -0.240 68.638 68.868 0.016 0.000 0.874 46 T HN 0.577 nan 8.240 nan 0.000 0.466 47 W N 2.175 123.442 121.300 -0.054 0.000 2.381 47 W HA -0.107 4.554 4.660 0.002 0.000 0.301 47 W C 1.547 178.055 176.519 -0.018 0.000 1.205 47 W CA 0.905 58.204 57.345 -0.076 0.000 1.285 47 W CB -0.014 29.362 29.460 -0.139 0.000 1.133 47 W HN 0.346 nan 8.180 nan 0.000 0.521 48 E N 0.172 120.288 120.200 -0.141 0.000 2.204 48 E HA -0.184 4.168 4.350 0.002 0.000 0.194 48 E C 2.202 178.662 176.600 -0.234 0.000 0.989 48 E CA 1.139 57.364 56.400 -0.293 0.000 0.824 48 E CB -0.310 29.358 29.700 -0.053 0.000 0.756 48 E HN 0.035 nan 8.360 nan 0.000 0.477 49 S N 0.288 115.908 115.700 -0.134 0.000 2.447 49 S HA -0.047 4.424 4.470 0.002 0.000 0.233 49 S C 1.738 176.244 174.600 -0.156 0.000 1.006 49 S CA 0.637 58.764 58.200 -0.121 0.000 0.957 49 S CB 0.066 63.218 63.200 -0.080 0.000 0.773 49 S HN 0.233 nan 8.310 nan 0.000 0.507 50 I N -1.220 119.229 120.570 -0.203 0.000 3.616 50 I HA 0.279 4.450 4.170 0.002 0.000 0.296 50 I C 2.159 178.098 176.117 -0.298 0.000 1.226 50 I CA 0.853 62.038 61.300 -0.193 0.000 1.394 50 I CB -1.311 36.630 38.000 -0.097 0.000 1.171 50 I HN 0.416 nan 8.210 nan 0.000 0.442 51 G N 2.384 110.862 108.800 -0.537 0.000 2.270 51 G HA2 -0.331 3.630 3.960 0.002 0.000 0.268 51 G HA3 -0.331 3.630 3.960 0.002 0.000 0.268 51 G C 0.564 175.172 174.900 -0.486 0.000 0.982 51 G CA 0.943 45.714 45.100 -0.548 0.000 0.628 51 G HN 0.514 nan 8.290 nan 0.000 0.544 52 R N 0.033 120.319 120.500 -0.357 0.000 2.680 52 R HA 0.519 4.860 4.340 0.002 0.000 0.269 52 R C -2.918 173.490 176.300 0.180 0.000 1.026 52 R CA -1.788 54.285 56.100 -0.045 0.000 0.889 52 R CB 1.538 31.829 30.300 -0.014 0.000 1.241 52 R HN 0.010 nan 8.270 nan 0.000 0.463 53 P HA 0.030 nan 4.420 nan 0.000 0.265 53 P C -0.691 176.700 177.300 0.152 0.000 1.193 53 P CA 0.059 63.326 63.100 0.278 0.000 0.765 53 P CB 0.391 32.188 31.700 0.161 0.000 0.823 54 L N 5.884 127.187 121.223 0.134 0.000 2.462 54 L HA 0.182 4.523 4.340 0.002 0.000 0.272 54 L C -1.833 175.068 176.870 0.051 0.000 1.166 54 L CA -1.732 53.165 54.840 0.095 0.000 0.880 54 L CB -0.144 41.986 42.059 0.119 0.000 1.142 54 L HN 0.250 nan 8.230 nan 0.000 0.473 55 P HA 0.062 nan 4.420 nan 0.000 0.269 55 P C 0.661 177.956 177.300 -0.009 0.000 1.209 55 P CA 0.182 63.291 63.100 0.015 0.000 0.776 55 P CB 0.714 32.422 31.700 0.014 0.000 0.876 56 G N 1.210 109.998 108.800 -0.020 0.000 2.225 56 G HA2 -0.285 3.676 3.960 0.002 0.000 0.267 56 G HA3 -0.285 3.676 3.960 0.002 0.000 0.267 56 G C -0.020 174.845 174.900 -0.059 0.000 1.024 56 G CA 0.057 45.133 45.100 -0.039 0.000 0.784 56 G HN 0.623 nan 8.290 nan 0.000 0.507 57 R N -1.120 119.347 120.500 -0.053 0.000 2.668 57 R HA 0.487 4.828 4.340 0.002 0.000 0.272 57 R C -0.213 176.046 176.300 -0.068 0.000 1.019 57 R CA -0.978 55.078 56.100 -0.073 0.000 0.894 57 R CB 1.470 31.719 30.300 -0.085 0.000 1.228 57 R HN 0.162 nan 8.270 nan 0.000 0.460 58 K N 2.011 122.363 120.400 -0.081 0.000 2.349 58 K HA 0.141 4.462 4.320 0.002 0.000 0.288 58 K C -0.752 175.779 176.600 -0.115 0.000 1.058 58 K CA -0.002 56.233 56.287 -0.088 0.000 0.953 58 K CB 0.437 32.888 32.500 -0.082 0.000 0.997 58 K HN 0.508 nan 8.250 nan 0.000 0.477 59 N N 5.821 124.435 118.700 -0.143 0.000 2.439 59 N HA 0.194 4.936 4.740 0.002 0.000 0.249 59 N C -0.800 174.519 175.510 -0.317 0.000 1.003 59 N CA -0.302 52.620 53.050 -0.213 0.000 0.942 59 N CB 0.927 39.271 38.487 -0.239 0.000 1.115 59 N HN 0.416 nan 8.380 nan 0.000 0.505 60 I N 3.885 124.275 120.570 -0.299 0.000 2.362 60 I HA 0.337 4.509 4.170 0.002 0.000 0.289 60 I C -0.336 175.540 176.117 -0.402 0.000 0.994 60 I CA -0.703 60.406 61.300 -0.319 0.000 1.158 60 I CB 1.389 39.276 38.000 -0.189 0.000 1.315 60 I HN 0.253 nan 8.210 nan 0.000 0.451 61 I N 7.217 127.428 120.570 -0.598 0.000 2.339 61 I HA 0.330 4.501 4.170 0.002 0.000 0.290 61 I C -0.142 175.783 176.117 -0.319 0.000 0.994 61 I CA -0.631 60.283 61.300 -0.643 0.000 1.191 61 I CB 1.561 38.704 38.000 -1.428 0.000 1.343 61 I HN 0.448 nan 8.210 nan 0.000 0.458 62 L N 5.217 126.354 121.223 -0.142 0.000 2.260 62 L HA 0.392 4.733 4.340 0.002 0.000 0.289 62 L C 0.095 176.997 176.870 0.054 0.000 1.057 62 L CA 0.184 55.025 54.840 0.003 0.000 0.811 62 L CB 1.033 43.131 42.059 0.065 0.000 1.184 62 L HN 0.718 nan 8.230 nan 0.000 0.429 63 S N 0.806 116.582 115.700 0.126 0.000 2.533 63 S HA 0.228 4.699 4.470 0.002 0.000 0.271 63 S C 0.533 175.202 174.600 0.115 0.000 1.143 63 S CA -0.190 58.101 58.200 0.153 0.000 0.891 63 S CB 1.840 65.231 63.200 0.318 0.000 1.105 63 S HN 0.683 nan 8.310 nan 0.000 0.468 64 S N 2.729 118.469 115.700 0.067 0.000 2.496 64 S HA 0.174 4.645 4.470 0.002 0.000 0.224 64 S C 0.593 175.209 174.600 0.027 0.000 0.996 64 S CA 0.153 58.379 58.200 0.042 0.000 0.927 64 S CB -0.092 63.125 63.200 0.028 0.000 0.774 64 S HN 0.620 nan 8.310 nan 0.000 0.524 65 Q N 2.081 121.895 119.800 0.022 0.000 2.205 65 Q HA 0.538 4.879 4.340 0.002 0.000 0.249 65 Q C -2.752 173.205 176.000 -0.072 0.000 0.948 65 Q CA -2.378 53.412 55.803 -0.022 0.000 0.895 65 Q CB 0.722 29.443 28.738 -0.028 0.000 1.249 65 Q HN 0.167 nan 8.270 nan 0.000 0.458 66 P HA 0.007 nan 4.420 nan 0.000 0.265 66 P C -0.158 176.863 177.300 -0.465 0.000 1.187 66 P CA 0.088 63.064 63.100 -0.207 0.000 0.766 66 P CB 0.346 31.944 31.700 -0.170 0.000 0.820 67 G N 1.107 109.490 108.800 -0.694 0.000 2.491 67 G HA2 0.333 4.294 3.960 0.002 0.000 0.238 67 G HA3 0.333 4.294 3.960 0.002 0.000 0.238 67 G C 0.379 174.530 174.900 -1.248 0.000 1.277 67 G CA -0.190 43.819 45.100 -1.818 0.000 0.851 67 G HN 0.565 nan 8.290 nan 0.000 0.573 68 T N -2.031 111.716 114.554 -1.344 0.000 3.339 68 T HA 0.344 4.695 4.350 0.002 0.000 0.292 68 T C -0.352 174.322 174.700 -0.044 0.000 1.012 68 T CA -0.349 61.486 62.100 -0.441 0.000 0.937 68 T CB 0.454 69.182 68.868 -0.232 0.000 1.164 68 T HN 0.481 nan 8.240 nan 0.000 0.509 69 D N 0.310 120.765 120.400 0.090 0.000 2.633 69 D HA 0.158 4.799 4.640 0.002 0.000 0.198 69 D C -0.931 175.571 176.300 0.337 0.000 1.273 69 D CA -0.289 53.906 54.000 0.324 0.000 0.830 69 D CB 1.713 42.871 40.800 0.598 0.000 1.771 69 D HN -0.120 nan 8.370 nan 0.000 0.547 70 D N 2.132 122.642 120.400 0.182 0.000 2.340 70 D HA 0.077 4.718 4.640 0.002 0.000 0.220 70 D C 1.523 177.883 176.300 0.101 0.000 1.039 70 D CA 0.103 54.186 54.000 0.139 0.000 0.866 70 D CB 0.430 41.276 40.800 0.076 0.000 0.913 70 D HN 0.348 nan 8.370 nan 0.000 0.523 71 R N 0.216 120.786 120.500 0.116 0.000 2.280 71 R HA 0.026 4.367 4.340 0.002 0.000 0.207 71 R C 0.986 177.273 176.300 -0.022 0.000 1.043 71 R CA 0.374 56.517 56.100 0.073 0.000 1.006 71 R CB 0.331 30.716 30.300 0.140 0.000 0.885 71 R HN 0.104 nan 8.270 nan 0.000 0.467 72 V N -3.886 115.970 119.914 -0.097 0.000 3.158 72 V HA 0.486 4.608 4.120 0.002 0.000 0.311 72 V C -0.291 175.647 176.094 -0.260 0.000 1.181 72 V CA -1.041 61.065 62.300 -0.323 0.000 1.054 72 V CB 2.137 33.463 31.823 -0.828 0.000 1.085 72 V HN -0.228 nan 8.190 nan 0.000 0.446 73 T N 1.809 116.148 114.554 -0.358 0.000 2.749 73 T HA 0.508 4.859 4.350 0.002 0.000 0.287 73 T C -1.079 173.409 174.700 -0.353 0.000 0.970 73 T CA 0.273 62.246 62.100 -0.211 0.000 0.980 73 T CB 0.414 69.196 68.868 -0.144 0.000 0.924 73 T HN 0.648 nan 8.240 nan 0.000 0.456 74 W N 3.265 124.478 121.300 -0.145 0.000 2.496 74 W HA 0.614 5.275 4.660 0.002 0.000 0.327 74 W C -0.165 176.307 176.519 -0.078 0.000 1.086 74 W CA -0.673 56.593 57.345 -0.131 0.000 1.222 74 W CB 0.983 30.371 29.460 -0.121 0.000 1.304 74 W HN 0.511 nan 8.180 nan 0.000 0.547 75 V N -0.270 119.719 119.914 0.126 0.000 3.049 75 V HA 0.555 4.676 4.120 0.002 0.000 0.309 75 V C -0.229 175.923 176.094 0.096 0.000 1.148 75 V CA -1.655 60.697 62.300 0.086 0.000 0.990 75 V CB 2.344 34.192 31.823 0.042 0.000 1.039 75 V HN 0.647 nan 8.190 nan 0.000 0.430 76 K N 1.457 121.901 120.400 0.073 0.000 2.414 76 K HA 0.470 4.791 4.320 0.002 0.000 0.204 76 K C 0.203 176.829 176.600 0.043 0.000 1.026 76 K CA 0.554 56.878 56.287 0.061 0.000 1.108 76 K CB 0.788 33.316 32.500 0.047 0.000 0.855 76 K HN 1.008 nan 8.250 nan 0.000 0.517 77 S N -2.268 113.459 115.700 0.043 0.000 2.567 77 S HA 0.169 4.640 4.470 0.002 0.000 0.270 77 S C 0.772 175.387 174.600 0.026 0.000 1.152 77 S CA -0.926 57.287 58.200 0.022 0.000 0.835 77 S CB 1.300 64.504 63.200 0.007 0.000 1.115 77 S HN -0.199 nan 8.310 nan 0.000 0.459 78 V N 1.444 121.334 119.914 -0.041 0.000 2.332 78 V HA -0.157 3.964 4.120 0.002 0.000 0.248 78 V C 2.160 178.245 176.094 -0.015 0.000 1.055 78 V CA 2.414 64.643 62.300 -0.118 0.000 1.038 78 V CB -0.865 30.701 31.823 -0.429 0.000 0.651 78 V HN 0.921 nan 8.190 nan 0.000 0.450 79 D N -0.491 119.894 120.400 -0.025 0.000 2.117 79 D HA -0.192 4.450 4.640 0.002 0.000 0.197 79 D C 2.179 178.501 176.300 0.035 0.000 0.987 79 D CA 1.467 55.471 54.000 0.007 0.000 0.829 79 D CB -0.100 40.697 40.800 -0.005 0.000 0.961 79 D HN 0.602 nan 8.370 nan 0.000 0.460 80 E N 0.494 120.716 120.200 0.036 0.000 2.106 80 E HA -0.122 4.229 4.350 0.002 0.000 0.192 80 E C 2.013 178.645 176.600 0.054 0.000 0.984 80 E CA 0.825 57.248 56.400 0.039 0.000 0.806 80 E CB 0.076 29.798 29.700 0.036 0.000 0.750 80 E HN 0.142 nan 8.360 nan 0.000 0.458 81 A N 1.051 123.925 122.820 0.090 0.000 1.902 81 A HA -0.179 4.143 4.320 0.002 0.000 0.217 81 A C 2.125 179.774 177.584 0.109 0.000 1.181 81 A CA 1.365 53.468 52.037 0.111 0.000 0.623 81 A CB -0.593 18.547 19.000 0.235 0.000 0.818 81 A HN 0.312 nan 8.150 nan 0.000 0.443 82 I N -0.350 120.313 120.570 0.154 0.000 2.202 82 I HA -0.240 3.932 4.170 0.002 0.000 0.242 82 I C 2.948 179.103 176.117 0.063 0.000 1.091 82 I CA 1.025 62.402 61.300 0.129 0.000 1.368 82 I CB -0.353 37.735 38.000 0.147 0.000 1.058 82 I HN 0.339 nan 8.210 nan 0.000 0.410 83 A N 0.779 123.629 122.820 0.049 0.000 1.972 83 A HA -0.140 4.182 4.320 0.002 0.000 0.219 83 A C 2.479 180.073 177.584 0.016 0.000 1.169 83 A CA 1.714 53.768 52.037 0.028 0.000 0.635 83 A CB -0.752 18.262 19.000 0.023 0.000 0.810 83 A HN 0.439 nan 8.150 nan 0.000 0.446 84 A N -1.396 121.433 122.820 0.014 0.000 2.121 84 A HA -0.096 4.225 4.320 0.002 0.000 0.218 84 A C 2.032 179.606 177.584 -0.017 0.000 1.154 84 A CA 1.483 53.517 52.037 -0.004 0.000 0.679 84 A CB -1.000 17.992 19.000 -0.013 0.000 0.795 84 A HN 0.606 nan 8.150 nan 0.000 0.458 85 C N -1.711 117.583 119.300 -0.011 0.000 2.514 85 C HA 0.444 4.905 4.460 0.002 0.000 0.271 85 C C 1.855 176.835 174.990 -0.017 0.000 1.399 85 C CA 0.076 59.081 59.018 -0.023 0.000 1.765 85 C CB -1.568 26.160 27.740 -0.021 0.000 1.893 85 C HN 1.041 nan 8.230 nan 0.000 0.531 86 G N 1.139 109.936 108.800 -0.006 0.000 2.601 86 G HA2 -0.228 3.733 3.960 0.002 0.000 0.252 86 G HA3 -0.228 3.733 3.960 0.002 0.000 0.252 86 G C -0.540 174.358 174.900 -0.003 0.000 1.294 86 G CA 0.255 45.352 45.100 -0.005 0.000 0.912 86 G HN 0.413 nan 8.290 nan 0.000 0.574 87 D N 0.743 121.140 120.400 -0.005 0.000 2.468 87 D HA 0.443 5.085 4.640 0.002 0.000 0.218 87 D C 0.603 176.897 176.300 -0.010 0.000 1.155 87 D CA 0.399 54.396 54.000 -0.004 0.000 0.924 87 D CB 0.161 40.959 40.800 -0.003 0.000 1.029 87 D HN 1.254 nan 8.370 nan 0.000 0.515 88 V N 2.135 122.043 119.914 -0.011 0.000 2.823 88 V HA 0.581 4.702 4.120 0.002 0.000 0.312 88 V C -1.683 174.403 176.094 -0.013 0.000 1.072 88 V CA -1.544 60.745 62.300 -0.019 0.000 0.937 88 V CB 1.481 33.286 31.823 -0.030 0.000 1.013 88 V HN 0.129 nan 8.190 nan 0.000 0.430 89 P HA 0.057 nan 4.420 nan 0.000 0.218 89 P C 0.165 177.463 177.300 -0.003 0.000 1.149 89 P CA 1.087 64.181 63.100 -0.009 0.000 0.817 89 P CB 0.383 32.074 31.700 -0.015 0.000 0.785 90 E N -0.597 119.592 120.200 -0.018 0.000 2.304 90 E HA 0.410 4.761 4.350 0.002 0.000 0.277 90 E C -1.265 175.310 176.600 -0.043 0.000 0.898 90 E CA -0.609 55.781 56.400 -0.016 0.000 0.764 90 E CB 1.610 31.300 29.700 -0.017 0.000 1.216 90 E HN -0.126 nan 8.360 nan 0.000 0.419 91 I N 4.678 125.232 120.570 -0.026 0.000 2.330 91 I HA 0.276 4.447 4.170 0.002 0.000 0.289 91 I C -0.322 175.747 176.117 -0.082 0.000 1.001 91 I CA -0.812 60.455 61.300 -0.054 0.000 1.193 91 I CB 1.131 39.118 38.000 -0.022 0.000 1.345 91 I HN 0.413 nan 8.210 nan 0.000 0.461 92 M N 6.953 126.470 119.600 -0.138 0.000 2.063 92 M HA 0.306 4.787 4.480 0.002 0.000 0.348 92 M C -0.455 175.757 176.300 -0.148 0.000 1.180 92 M CA -0.660 54.545 55.300 -0.157 0.000 1.059 92 M CB 1.146 33.597 32.600 -0.247 0.000 1.544 92 M HN 0.153 nan 8.290 nan 0.000 0.447 93 V N 6.235 126.083 119.914 -0.110 0.000 2.385 93 V HA 0.238 4.359 4.120 0.002 0.000 0.269 93 V C 1.168 177.320 176.094 0.097 0.000 1.043 93 V CA -0.220 61.993 62.300 -0.145 0.000 0.906 93 V CB 0.676 32.366 31.823 -0.222 0.000 0.995 93 V HN 0.846 nan 8.190 nan 0.000 0.467 94 I N 2.487 123.085 120.570 0.048 0.000 3.889 94 I HA 0.739 4.910 4.170 0.002 0.000 0.332 94 I C 0.685 176.804 176.117 0.003 0.000 1.493 94 I CA 0.117 61.532 61.300 0.192 0.000 1.158 94 I CB -0.091 38.072 38.000 0.272 0.000 1.117 94 I HN 0.722 nan 8.210 nan 0.000 0.411 95 G N 0.340 108.871 108.800 -0.448 0.000 2.525 95 G HA2 0.140 4.101 3.960 0.002 0.000 0.685 95 G HA3 0.140 4.101 3.960 0.002 0.000 0.685 95 G C -0.275 174.382 174.900 -0.404 0.000 1.290 95 G CA -0.578 44.003 45.100 -0.865 0.000 0.915 95 G HN 0.630 nan 8.290 nan 0.000 0.548 96 G N -1.178 107.436 108.800 -0.310 0.000 2.782 96 G HA2 0.678 4.640 3.960 0.002 0.000 0.201 96 G HA3 0.678 4.640 3.960 0.002 0.000 0.201 96 G C 1.589 176.293 174.900 -0.326 0.000 1.374 96 G CA 0.918 45.846 45.100 -0.288 0.000 1.039 96 G HN 1.934 nan 8.290 nan 0.000 0.576 97 G N -0.162 108.648 108.800 0.017 0.000 2.529 97 G HA2 -0.243 3.719 3.960 0.002 0.000 0.219 97 G HA3 -0.243 3.719 3.960 0.002 0.000 0.219 97 G C 1.774 176.748 174.900 0.124 0.000 1.177 97 G CA 0.955 46.161 45.100 0.176 0.000 0.773 97 G HN 0.446 nan 8.290 nan 0.000 0.573 98 R N -0.239 120.313 120.500 0.086 0.000 2.152 98 R HA 0.008 4.349 4.340 0.002 0.000 0.232 98 R C 2.609 178.961 176.300 0.087 0.000 1.117 98 R CA 0.985 57.137 56.100 0.086 0.000 0.981 98 R CB -0.498 29.855 30.300 0.089 0.000 0.870 98 R HN 0.385 nan 8.270 nan 0.000 0.451 99 V N 0.060 120.005 119.914 0.051 0.000 2.488 99 V HA -0.193 3.928 4.120 0.002 0.000 0.246 99 V C 1.806 178.048 176.094 0.245 0.000 1.046 99 V CA 1.309 63.685 62.300 0.126 0.000 1.053 99 V CB -0.549 31.286 31.823 0.020 0.000 0.679 99 V HN 0.148 nan 8.190 nan 0.000 0.458 100 Y N 0.891 121.278 120.300 0.146 0.000 2.128 100 Y HA -0.236 4.315 4.550 0.002 0.000 0.284 100 Y C 2.572 178.491 175.900 0.032 0.000 1.154 100 Y CA 1.695 59.842 58.100 0.079 0.000 1.149 100 Y CB -0.774 37.641 38.460 -0.075 0.000 0.976 100 Y HN 0.294 nan 8.280 nan 0.000 0.505 101 E N 0.255 120.558 120.200 0.172 0.000 2.070 101 E HA -0.251 4.100 4.350 0.002 0.000 0.197 101 E C 2.089 178.740 176.600 0.085 0.000 1.004 101 E CA 1.966 58.416 56.400 0.083 0.000 0.805 101 E CB -0.171 29.569 29.700 0.066 0.000 0.744 101 E HN 0.548 nan 8.360 nan 0.000 0.451 102 Q N -1.404 118.449 119.800 0.089 0.000 2.119 102 Q HA -0.095 4.246 4.340 0.002 0.000 0.201 102 Q C 1.834 177.773 176.000 -0.103 0.000 0.972 102 Q CA 1.279 57.065 55.803 -0.027 0.000 0.847 102 Q CB -0.090 28.595 28.738 -0.090 0.000 0.903 102 Q HN 0.333 nan 8.270 nan 0.000 0.433 103 F N -0.215 119.789 119.950 0.089 0.000 2.664 103 F HA -0.047 4.481 4.527 0.002 0.000 0.296 103 F C 1.821 177.699 175.800 0.130 0.000 1.125 103 F CA 0.007 58.072 58.000 0.108 0.000 1.444 103 F CB 0.002 39.078 39.000 0.127 0.000 1.114 103 F HN 0.068 nan 8.300 nan 0.000 0.576 104 L N 2.441 123.821 121.223 0.262 0.000 2.021 104 L HA -0.157 4.184 4.340 0.002 0.000 0.215 104 L C -0.482 176.539 176.870 0.251 0.000 1.074 104 L CA 2.285 57.262 54.840 0.228 0.000 0.760 104 L CB -1.802 40.336 42.059 0.130 0.000 0.889 104 L HN -0.070 nan 8.230 nan 0.000 0.433 105 P HA -0.168 nan 4.420 nan 0.000 0.226 105 P C 1.068 178.446 177.300 0.130 0.000 1.153 105 P CA 1.420 64.607 63.100 0.145 0.000 0.777 105 P CB -0.023 31.727 31.700 0.082 0.000 0.794 106 K N -0.555 119.930 120.400 0.142 0.000 2.393 106 K HA 0.236 4.557 4.320 0.002 0.000 0.193 106 K C 0.933 177.651 176.600 0.197 0.000 1.026 106 K CA -0.225 56.145 56.287 0.137 0.000 1.064 106 K CB 0.166 32.739 32.500 0.122 0.000 0.833 106 K HN 0.044 nan 8.250 nan 0.000 0.521 107 A N 1.015 123.997 122.820 0.271 0.000 2.462 107 A HA 0.030 4.352 4.320 0.002 0.000 0.243 107 A C 0.654 178.444 177.584 0.344 0.000 1.076 107 A CA 0.101 52.344 52.037 0.343 0.000 0.773 107 A CB 0.487 19.743 19.000 0.427 0.000 1.010 107 A HN 0.138 nan 8.150 nan 0.000 0.493 108 Q N -0.024 119.961 119.800 0.309 0.000 2.280 108 Q HA 0.196 4.537 4.340 0.002 0.000 0.244 108 Q C -0.123 176.102 176.000 0.374 0.000 0.847 108 Q CA 0.616 56.552 55.803 0.222 0.000 0.945 108 Q CB 0.680 29.493 28.738 0.124 0.000 1.115 108 Q HN 0.776 nan 8.270 nan 0.000 0.513 109 K N 0.258 120.910 120.400 0.421 0.000 2.498 109 K HA 0.539 4.860 4.320 0.002 0.000 0.254 109 K C -1.643 175.053 176.600 0.161 0.000 0.933 109 K CA -0.363 56.112 56.287 0.314 0.000 0.806 109 K CB 1.566 34.164 32.500 0.164 0.000 1.301 109 K HN -0.090 nan 8.250 nan 0.000 0.432 110 L N 4.291 125.477 121.223 -0.062 0.000 2.376 110 L HA 0.446 4.787 4.340 0.002 0.000 0.275 110 L C -1.374 175.434 176.870 -0.104 0.000 0.987 110 L CA -0.945 53.782 54.840 -0.188 0.000 0.828 110 L CB 1.319 42.992 42.059 -0.643 0.000 1.249 110 L HN 0.618 nan 8.230 nan 0.000 0.409 111 Y N 4.489 124.765 120.300 -0.040 0.000 2.434 111 Y HA 0.516 5.067 4.550 0.002 0.000 0.341 111 Y C -0.144 175.786 175.900 0.050 0.000 0.965 111 Y CA -0.415 57.761 58.100 0.126 0.000 1.205 111 Y CB 0.909 39.472 38.460 0.171 0.000 1.121 111 Y HN 0.332 nan 8.280 nan 0.000 0.507 112 L N 3.181 124.454 121.223 0.083 0.000 2.341 112 L HA 0.566 4.907 4.340 0.002 0.000 0.278 112 L C -0.181 176.584 176.870 -0.175 0.000 1.005 112 L CA -0.696 54.019 54.840 -0.209 0.000 0.818 112 L CB 2.020 43.763 42.059 -0.528 0.000 1.259 112 L HN 0.415 nan 8.230 nan 0.000 0.418 113 T N 1.521 115.947 114.554 -0.213 0.000 2.853 113 T HA 0.284 4.635 4.350 0.002 0.000 0.317 113 T C -0.245 174.264 174.700 -0.319 0.000 1.059 113 T CA -0.455 61.549 62.100 -0.160 0.000 0.954 113 T CB -0.266 68.582 68.868 -0.032 0.000 0.994 113 T HN 0.299 nan 8.240 nan 0.000 0.479 114 H N 3.975 122.958 119.070 -0.145 0.000 2.864 114 H HA 0.284 4.841 4.556 0.002 0.000 0.281 114 H C 0.136 175.356 175.328 -0.181 0.000 1.093 114 H CA -0.125 55.834 56.048 -0.148 0.000 1.453 114 H CB 0.547 30.258 29.762 -0.085 0.000 1.462 114 H HN 0.501 nan 8.280 nan 0.000 0.480 115 I N 3.471 123.920 120.570 -0.201 0.000 2.321 115 I HA 0.015 4.186 4.170 0.002 0.000 0.291 115 I C 0.363 176.349 176.117 -0.217 0.000 0.998 115 I CA -0.573 60.556 61.300 -0.286 0.000 1.227 115 I CB 1.234 38.836 38.000 -0.664 0.000 1.368 115 I HN 0.365 nan 8.210 nan 0.000 0.466 116 D N 7.693 128.014 120.400 -0.133 0.000 2.545 116 D HA 0.371 5.012 4.640 0.002 0.000 0.227 116 D C -0.119 176.025 176.300 -0.259 0.000 1.150 116 D CA 0.297 54.233 54.000 -0.107 0.000 1.046 116 D CB 0.633 41.436 40.800 0.004 0.000 1.098 116 D HN 0.590 nan 8.370 nan 0.000 0.502 117 A N 1.848 124.468 122.820 -0.333 0.000 2.488 117 A HA 0.365 4.686 4.320 0.002 0.000 0.298 117 A C -0.466 177.017 177.584 -0.169 0.000 1.044 117 A CA -0.856 50.909 52.037 -0.453 0.000 0.693 117 A CB 1.951 20.440 19.000 -0.852 0.000 1.272 117 A HN 0.251 nan 8.150 nan 0.000 0.402 118 E N 1.580 121.732 120.200 -0.079 0.000 2.146 118 E HA 0.581 4.933 4.350 0.002 0.000 0.282 118 E C -1.032 175.593 176.600 0.042 0.000 0.989 118 E CA -0.515 55.884 56.400 -0.001 0.000 0.799 118 E CB 1.132 30.841 29.700 0.015 0.000 1.088 118 E HN 0.966 nan 8.360 nan 0.000 0.397 119 V N 1.250 121.206 119.914 0.071 0.000 2.777 119 V HA 0.391 4.512 4.120 0.002 0.000 0.306 119 V C -0.430 175.706 176.094 0.070 0.000 1.112 119 V CA -1.221 61.133 62.300 0.089 0.000 0.917 119 V CB 1.665 33.582 31.823 0.157 0.000 1.018 119 V HN 0.596 nan 8.190 nan 0.000 0.426 120 E N 2.125 122.355 120.200 0.050 0.000 2.415 120 E HA 0.541 4.893 4.350 0.002 0.000 0.263 120 E C 0.337 176.946 176.600 0.016 0.000 0.995 120 E CA 0.949 57.373 56.400 0.041 0.000 0.915 120 E CB 1.619 31.339 29.700 0.033 0.000 0.951 120 E HN 1.169 nan 8.360 nan 0.000 0.449 121 G N 1.403 110.204 108.800 0.002 0.000 2.680 121 G HA2 0.357 4.319 3.960 0.002 0.000 0.290 121 G HA3 0.357 4.319 3.960 0.002 0.000 0.290 121 G C -0.442 174.442 174.900 -0.026 0.000 1.355 121 G CA -0.687 44.376 45.100 -0.062 0.000 0.903 121 G HN 0.451 nan 8.290 nan 0.000 0.474 122 D N -1.646 118.733 120.400 -0.034 0.000 2.469 122 D HA 0.217 4.858 4.640 0.002 0.000 0.215 122 D C 0.339 176.679 176.300 0.066 0.000 1.154 122 D CA -0.074 53.948 54.000 0.037 0.000 0.832 122 D CB 0.775 41.579 40.800 0.007 0.000 1.008 122 D HN 0.255 nan 8.370 nan 0.000 0.506 123 T N -0.522 114.018 114.554 -0.023 0.000 2.952 123 T HA 0.494 4.845 4.350 0.002 0.000 0.305 123 T C -1.455 173.187 174.700 -0.096 0.000 1.064 123 T CA -0.591 61.540 62.100 0.052 0.000 1.008 123 T CB 1.748 70.645 68.868 0.048 0.000 1.078 123 T HN 0.037 nan 8.240 nan 0.000 0.459 124 H N 0.346 119.514 119.070 0.163 0.000 2.768 124 H HA 0.594 5.151 4.556 0.002 0.000 0.371 124 H C -0.933 174.553 175.328 0.264 0.000 1.151 124 H CA -0.784 55.387 56.048 0.205 0.000 1.165 124 H CB 1.071 30.925 29.762 0.153 0.000 1.722 124 H HN 0.588 nan 8.280 nan 0.000 0.543 125 F N 3.062 123.168 119.950 0.260 0.000 2.459 125 F HA 0.276 4.804 4.527 0.002 0.000 0.346 125 F C -2.135 173.789 175.800 0.207 0.000 1.128 125 F CA -2.101 56.011 58.000 0.187 0.000 1.268 125 F CB 0.574 39.609 39.000 0.057 0.000 1.161 125 F HN 0.370 nan 8.300 nan 0.000 0.583 126 P HA -0.085 nan 4.420 nan 0.000 0.267 126 P C -1.109 176.229 177.300 0.063 0.000 1.201 126 P CA 0.281 63.254 63.100 -0.212 0.000 0.775 126 P CB 0.403 31.890 31.700 -0.356 0.000 0.854 127 D N 2.232 122.679 120.400 0.079 0.000 2.558 127 D HA 0.069 4.710 4.640 0.002 0.000 0.221 127 D C -0.412 175.928 176.300 0.066 0.000 1.143 127 D CA -0.353 53.682 54.000 0.058 0.000 1.010 127 D CB -1.052 39.760 40.800 0.021 0.000 1.068 127 D HN 0.186 nan 8.370 nan 0.000 0.511 128 Y N 0.081 120.447 120.300 0.111 0.000 2.379 128 Y HA 0.387 4.938 4.550 0.002 0.000 0.337 128 Y C 0.544 176.563 175.900 0.199 0.000 1.238 128 Y CA -1.294 56.904 58.100 0.164 0.000 1.405 128 Y CB 0.404 38.954 38.460 0.150 0.000 1.310 128 Y HN -0.004 nan 8.280 nan 0.000 0.569 129 E N 4.458 124.880 120.200 0.370 0.000 2.029 129 E HA 0.212 4.563 4.350 0.002 0.000 0.276 129 E C -2.138 174.716 176.600 0.423 0.000 1.163 129 E CA -2.750 53.814 56.400 0.273 0.000 0.909 129 E CB 0.582 30.423 29.700 0.235 0.000 1.046 129 E HN 0.490 nan 8.360 nan 0.000 0.406 130 P HA -0.164 nan 4.420 nan 0.000 0.217 130 P C 0.355 177.847 177.300 0.321 0.000 1.151 130 P CA 1.122 64.407 63.100 0.309 0.000 0.849 130 P CB 0.287 32.049 31.700 0.104 0.000 0.787 131 D N -0.683 119.837 120.400 0.199 0.000 2.182 131 D HA -0.144 4.497 4.640 0.002 0.000 0.201 131 D C 1.234 177.595 176.300 0.103 0.000 0.986 131 D CA 1.117 55.194 54.000 0.128 0.000 0.847 131 D CB -0.768 40.079 40.800 0.077 0.000 0.942 131 D HN 0.213 nan 8.370 nan 0.000 0.467 132 D N -0.983 119.482 120.400 0.109 0.000 2.363 132 D HA -0.029 4.612 4.640 0.002 0.000 0.220 132 D C 0.070 176.125 176.300 -0.409 0.000 0.994 132 D CA 0.327 54.234 54.000 -0.154 0.000 0.890 132 D CB 0.010 40.664 40.800 -0.243 0.000 0.906 132 D HN 0.302 nan 8.370 nan 0.000 0.530 133 W N 0.782 122.157 121.300 0.125 0.000 2.706 133 W HA 0.417 5.078 4.660 0.002 0.000 0.346 133 W C 0.201 176.774 176.519 0.089 0.000 1.071 133 W CA -0.987 56.423 57.345 0.108 0.000 1.206 133 W CB 1.272 30.814 29.460 0.136 0.000 1.413 133 W HN -0.366 nan 8.180 nan 0.000 0.542 134 E N 1.177 121.556 120.200 0.299 0.000 2.176 134 E HA 0.356 4.708 4.350 0.002 0.000 0.267 134 E C -0.843 175.878 176.600 0.201 0.000 0.893 134 E CA -0.550 55.965 56.400 0.192 0.000 0.761 134 E CB 1.593 31.360 29.700 0.112 0.000 1.133 134 E HN 0.253 nan 8.360 nan 0.000 0.409 135 S N 3.383 119.180 115.700 0.161 0.000 2.455 135 S HA 0.106 4.577 4.470 0.002 0.000 0.278 135 S C 0.736 175.413 174.600 0.128 0.000 1.216 135 S CA -0.346 57.940 58.200 0.144 0.000 1.055 135 S CB 0.559 63.825 63.200 0.108 0.000 0.939 135 S HN 0.509 nan 8.310 nan 0.000 0.494 136 V N 3.713 123.719 119.914 0.153 0.000 3.661 136 V HA 0.573 4.694 4.120 0.002 0.000 0.271 136 V C -0.148 176.091 176.094 0.243 0.000 1.315 136 V CA -0.096 62.297 62.300 0.155 0.000 1.072 136 V CB -0.602 31.299 31.823 0.129 0.000 0.830 136 V HN 0.713 nan 8.190 nan 0.000 0.443 137 F N 0.456 120.448 119.950 0.070 0.000 2.605 137 F HA 0.745 5.273 4.527 0.001 0.000 0.320 137 F C -0.833 175.030 175.800 0.106 0.000 1.159 137 F CA -0.302 57.757 58.000 0.098 0.000 0.999 137 F CB 1.908 40.987 39.000 0.133 0.000 1.258 137 F HN -0.106 nan 8.300 nan 0.000 0.464 138 S N 5.087 120.547 115.700 -0.400 0.000 2.668 138 S HA 0.391 4.863 4.470 0.002 0.000 0.277 138 S C -1.757 172.593 174.600 -0.416 0.000 1.170 138 S CA -0.437 57.610 58.200 -0.254 0.000 0.994 138 S CB 1.139 64.279 63.200 -0.101 0.000 1.051 138 S HN 0.808 nan 8.310 nan 0.000 0.484 139 E N 5.018 125.056 120.200 -0.271 0.000 2.283 139 E HA 0.326 4.677 4.350 0.002 0.000 0.258 139 E C -1.627 174.907 176.600 -0.110 0.000 0.893 139 E CA -0.590 55.696 56.400 -0.190 0.000 0.798 139 E CB 0.803 30.446 29.700 -0.094 0.000 1.242 139 E HN 0.517 nan 8.360 nan 0.000 0.414 140 F N 4.666 124.406 119.950 -0.350 0.000 2.385 140 F HA 0.418 4.946 4.527 0.002 0.000 0.336 140 F C -0.682 174.713 175.800 -0.676 0.000 1.100 140 F CA -0.113 57.635 58.000 -0.419 0.000 1.116 140 F CB 0.818 39.628 39.000 -0.317 0.000 1.166 140 F HN 0.473 nan 8.300 nan 0.000 0.511 141 H N 4.043 122.105 119.070 -1.680 0.000 2.759 141 H HA 0.216 4.773 4.556 0.002 0.000 0.354 141 H C -1.029 173.352 175.328 -1.579 0.000 1.074 141 H CA -0.854 54.345 56.048 -1.415 0.000 1.226 141 H CB 1.821 30.672 29.762 -1.519 0.000 1.648 141 H HN 0.578 nan 8.280 nan 0.000 0.529 142 D N 1.038 120.994 120.400 -0.740 0.000 2.329 142 D HA 0.281 4.923 4.640 0.002 0.000 0.246 142 D C 0.384 176.544 176.300 -0.234 0.000 1.111 142 D CA -0.329 53.434 54.000 -0.394 0.000 0.941 142 D CB 1.525 42.254 40.800 -0.118 0.000 1.169 142 D HN 0.594 nan 8.370 nan 0.000 0.441 143 A N 1.441 124.201 122.820 -0.099 0.000 2.466 143 A HA 0.334 4.655 4.320 0.002 0.000 0.238 143 A C 0.127 177.712 177.584 0.002 0.000 1.074 143 A CA 0.055 52.089 52.037 -0.005 0.000 0.774 143 A CB 0.254 19.261 19.000 0.011 0.000 1.015 143 A HN 0.662 nan 8.150 nan 0.000 0.498 144 D N -1.040 119.373 120.400 0.022 0.000 2.812 144 D HA 0.522 5.164 4.640 0.002 0.000 0.318 144 D C 0.544 176.849 176.300 0.008 0.000 1.234 144 D CA 0.078 54.089 54.000 0.018 0.000 0.989 144 D CB 0.625 41.446 40.800 0.034 0.000 1.442 144 D HN 0.477 nan 8.370 nan 0.000 0.537 145 A N -0.969 121.856 122.820 0.009 0.000 2.067 145 A HA -0.124 4.197 4.320 0.002 0.000 0.219 145 A C 1.805 179.388 177.584 -0.002 0.000 1.158 145 A CA 1.513 53.551 52.037 0.001 0.000 0.661 145 A CB -0.657 18.346 19.000 0.005 0.000 0.801 145 A HN 0.521 nan 8.150 nan 0.000 0.452 146 Q N -0.749 119.055 119.800 0.006 0.000 2.349 146 Q HA 0.097 4.438 4.340 0.002 0.000 0.209 146 Q C -0.410 175.584 176.000 -0.009 0.000 0.920 146 Q CA 0.172 55.976 55.803 0.002 0.000 0.901 146 Q CB 0.304 29.049 28.738 0.012 0.000 1.021 146 Q HN 0.526 nan 8.270 nan 0.000 0.519 147 N N 0.492 119.191 118.700 -0.001 0.000 2.518 147 N HA 0.159 4.900 4.740 0.002 0.000 0.254 147 N C -0.574 174.916 175.510 -0.032 0.000 0.979 147 N CA -0.020 53.022 53.050 -0.014 0.000 0.930 147 N CB 1.885 40.392 38.487 0.033 0.000 1.152 147 N HN -0.082 nan 8.380 nan 0.000 0.505 148 S N 0.741 116.360 115.700 -0.136 0.000 2.603 148 S HA 0.005 4.476 4.470 0.002 0.000 0.229 148 S C 0.083 174.444 174.600 -0.398 0.000 0.972 148 S CA 0.482 58.516 58.200 -0.276 0.000 0.935 148 S CB -0.170 62.794 63.200 -0.392 0.000 0.769 148 S HN 0.499 nan 8.310 nan 0.000 0.536 149 H N 0.209 119.302 119.070 0.039 0.000 2.851 149 H HA 0.351 4.908 4.556 0.002 0.000 0.372 149 H C -0.266 175.106 175.328 0.072 0.000 1.158 149 H CA -1.041 55.026 56.048 0.032 0.000 1.159 149 H CB 1.406 31.162 29.762 -0.011 0.000 1.757 149 H HN 0.153 nan 8.280 nan 0.000 0.546 150 S N 1.759 117.535 115.700 0.127 0.000 2.580 150 S HA 0.484 4.955 4.470 0.002 0.000 0.274 150 S C -0.496 174.050 174.600 -0.090 0.000 1.329 150 S CA -0.430 57.698 58.200 -0.121 0.000 1.036 150 S CB 0.263 63.425 63.200 -0.064 0.000 0.919 150 S HN 0.581 nan 8.310 nan 0.000 0.515 151 Y N -1.761 118.280 120.300 -0.432 0.000 2.670 151 Y HA 0.775 5.326 4.550 0.002 0.000 0.334 151 Y C -0.820 174.789 175.900 -0.485 0.000 1.185 151 Y CA -1.743 56.120 58.100 -0.395 0.000 1.053 151 Y CB 0.700 38.877 38.460 -0.472 0.000 1.298 151 Y HN 0.917 nan 8.280 nan 0.000 0.459 152 C N 2.335 121.505 119.300 -0.216 0.000 2.608 152 C HA 0.786 5.247 4.460 0.002 0.000 0.325 152 C C -1.612 173.266 174.990 -0.186 0.000 1.147 152 C CA -0.808 58.086 59.018 -0.207 0.000 1.359 152 C CB -0.351 27.432 27.740 0.072 0.000 1.912 152 C HN 0.636 nan 8.230 nan 0.000 0.466 153 F N 3.909 123.815 119.950 -0.073 0.000 2.408 153 F HA 0.636 5.164 4.527 0.002 0.000 0.344 153 F C 0.439 176.231 175.800 -0.014 0.000 1.112 153 F CA -0.089 57.716 58.000 -0.325 0.000 1.096 153 F CB 0.992 39.499 39.000 -0.822 0.000 1.129 153 F HN 0.663 nan 8.300 nan 0.000 0.486 154 E N 3.521 123.880 120.200 0.266 0.000 2.340 154 E HA 0.625 4.977 4.350 0.002 0.000 0.273 154 E C -1.684 175.102 176.600 0.310 0.000 0.891 154 E CA -0.621 55.977 56.400 0.331 0.000 0.757 154 E CB 2.016 31.881 29.700 0.276 0.000 1.231 154 E HN 0.586 nan 8.360 nan 0.000 0.439 155 I N 4.940 125.690 120.570 0.300 0.000 2.418 155 I HA 0.330 4.501 4.170 0.002 0.000 0.287 155 I C -0.767 175.393 176.117 0.072 0.000 1.008 155 I CA -0.676 60.660 61.300 0.061 0.000 1.104 155 I CB 1.255 39.210 38.000 -0.076 0.000 1.264 155 I HN 0.356 nan 8.210 nan 0.000 0.438 156 L N 6.310 127.546 121.223 0.021 0.000 2.329 156 L HA 0.561 4.902 4.340 0.002 0.000 0.279 156 L C -0.340 176.721 176.870 0.318 0.000 1.014 156 L CA -0.655 54.286 54.840 0.169 0.000 0.814 156 L CB 1.793 43.929 42.059 0.128 0.000 1.257 156 L HN 0.538 nan 8.230 nan 0.000 0.424 157 E N 2.166 122.585 120.200 0.365 0.000 2.199 157 E HA 0.346 4.697 4.350 0.002 0.000 0.269 157 E C -0.881 175.829 176.600 0.183 0.000 0.899 157 E CA -0.974 55.605 56.400 0.299 0.000 0.772 157 E CB 2.624 32.401 29.700 0.129 0.000 1.155 157 E HN 0.369 nan 8.360 nan 0.000 0.408 158 R N 3.451 123.856 120.500 -0.159 0.000 2.421 158 R HA 0.057 4.398 4.340 0.002 0.000 0.305 158 R C 0.142 176.244 176.300 -0.331 0.000 1.039 158 R CA 0.039 55.699 56.100 -0.732 0.000 1.003 158 R CB 0.344 30.134 30.300 -0.850 0.000 0.959 158 R HN 0.477 nan 8.270 nan 0.000 0.427 159 R N 0.000 120.321 120.500 -0.299 0.000 2.786 159 R HA 0.000 4.341 4.340 0.002 0.000 0.208 159 R CA 0.000 56.011 56.100 -0.149 0.000 0.921 159 R CB 0.000 30.236 30.300 -0.107 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535