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 1dyj_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 0.000 176.340 176.300 0.066 0.000 1.140 1 M CA 0.000 55.334 55.300 0.056 0.000 0.988 1 M CB 0.000 32.635 32.600 0.058 0.000 1.302 2 I N 1.919 122.549 120.570 0.100 0.000 2.377 2 I HA 0.635 4.806 4.170 0.001 0.000 0.293 2 I C -0.555 175.654 176.117 0.154 0.000 0.987 2 I CA -0.555 60.812 61.300 0.110 0.000 1.185 2 I CB 2.220 40.314 38.000 0.158 0.000 1.341 2 I HN 0.748 nan 8.210 nan 0.000 0.455 3 S N 6.086 121.868 115.700 0.137 0.000 2.542 3 S HA 0.732 5.203 4.470 0.001 0.000 0.293 3 S C -0.873 173.835 174.600 0.180 0.000 1.089 3 S CA -0.620 57.707 58.200 0.212 0.000 0.961 3 S CB 2.176 65.597 63.200 0.369 0.000 1.062 3 S HN 0.217 nan 8.310 nan 0.000 0.483 4 L N 2.064 123.425 121.223 0.230 0.000 2.342 4 L HA 0.674 5.015 4.340 0.001 0.000 0.271 4 L C -0.636 176.374 176.870 0.234 0.000 1.008 4 L CA -0.415 54.580 54.840 0.258 0.000 0.818 4 L CB 1.531 43.770 42.059 0.300 0.000 1.296 4 L HN 0.711 nan 8.230 nan 0.000 0.427 5 I N 1.902 122.615 120.570 0.237 0.000 2.499 5 I HA 0.858 5.029 4.170 0.001 0.000 0.288 5 I C -1.104 175.160 176.117 0.244 0.000 1.048 5 I CA -0.119 61.295 61.300 0.190 0.000 1.062 5 I CB 1.439 39.461 38.000 0.037 0.000 1.238 5 I HN 0.719 nan 8.210 nan 0.000 0.426 6 A N 5.337 128.205 122.820 0.079 0.000 2.609 6 A HA 0.926 5.247 4.320 0.001 0.000 0.291 6 A C -1.675 175.902 177.584 -0.010 0.000 1.096 6 A CA -0.450 51.605 52.037 0.030 0.000 0.684 6 A CB 1.665 20.421 19.000 -0.406 0.000 1.282 6 A HN 0.964 nan 8.150 nan 0.000 0.412 7 A N 1.113 123.974 122.820 0.068 0.000 2.304 7 A HA 0.707 5.027 4.320 0.001 0.000 0.314 7 A C -0.875 176.726 177.584 0.028 0.000 1.187 7 A CA -0.341 51.713 52.037 0.029 0.000 0.810 7 A CB 0.235 19.332 19.000 0.162 0.000 1.183 7 A HN 0.856 nan 8.150 nan 0.000 0.487 8 L N 2.320 123.481 121.223 -0.104 0.000 2.341 8 L HA 0.755 5.096 4.340 0.001 0.000 0.278 8 L C 0.624 177.499 176.870 0.009 0.000 1.005 8 L CA -0.672 54.167 54.840 -0.001 0.000 0.818 8 L CB 1.722 43.771 42.059 -0.016 0.000 1.259 8 L HN 0.766 nan 8.230 nan 0.000 0.418 9 A N 2.281 125.177 122.820 0.127 0.000 2.274 9 A HA 0.608 4.929 4.320 0.001 0.000 0.297 9 A C 0.158 177.804 177.584 0.103 0.000 1.191 9 A CA -0.428 51.669 52.037 0.099 0.000 0.889 9 A CB 0.891 20.055 19.000 0.273 0.000 1.294 9 A HN 0.654 nan 8.150 nan 0.000 0.506 10 V N -0.895 119.074 119.914 0.092 0.000 2.814 10 V HA 0.252 4.373 4.120 0.001 0.000 0.307 10 V C -0.082 176.086 176.094 0.124 0.000 1.089 10 V CA 1.050 63.406 62.300 0.094 0.000 1.212 10 V CB -0.206 31.663 31.823 0.076 0.000 0.912 10 V HN 0.953 nan 8.190 nan 0.000 0.497 11 D N 2.562 123.040 120.400 0.130 0.000 3.068 11 D HA -0.207 4.433 4.640 0.001 0.000 0.218 11 D C 0.807 177.269 176.300 0.271 0.000 1.145 11 D CA 1.184 55.289 54.000 0.175 0.000 0.896 11 D CB -1.172 39.745 40.800 0.194 0.000 1.105 11 D HN 1.049 nan 8.370 nan 0.000 0.423 12 R N -2.521 118.119 120.500 0.234 0.000 3.875 12 R HA -0.211 4.129 4.340 0.001 0.000 0.321 12 R C -0.150 176.304 176.300 0.257 0.000 1.196 12 R CA 0.830 57.100 56.100 0.283 0.000 0.868 12 R CB -2.108 28.404 30.300 0.354 0.000 1.333 12 R HN 0.224 nan 8.270 nan 0.000 0.522 13 V N 2.605 122.593 119.914 0.122 0.000 2.555 13 V HA 0.296 4.417 4.120 0.001 0.000 0.286 13 V C 0.971 177.106 176.094 0.069 0.000 1.044 13 V CA 0.299 62.546 62.300 -0.089 0.000 1.026 13 V CB 0.964 32.745 31.823 -0.070 0.000 0.981 13 V HN 0.255 nan 8.190 nan 0.000 0.480 14 I N 1.630 122.236 120.570 0.060 0.000 3.002 14 I HA 0.902 5.072 4.170 0.001 0.000 0.310 14 I C 0.586 176.741 176.117 0.063 0.000 1.087 14 I CA -1.032 60.361 61.300 0.154 0.000 1.017 14 I CB 1.900 40.074 38.000 0.290 0.000 1.226 14 I HN 0.609 nan 8.210 nan 0.000 0.443 15 G N 1.551 110.383 108.800 0.054 0.000 2.554 15 G HA2 0.284 4.245 3.960 0.001 0.000 0.238 15 G HA3 0.284 4.245 3.960 0.001 0.000 0.238 15 G C -0.100 174.787 174.900 -0.021 0.000 1.259 15 G CA -0.397 44.683 45.100 -0.032 0.000 0.843 15 G HN 0.901 nan 8.290 nan 0.000 0.582 16 M N 0.243 119.798 119.600 -0.074 0.000 3.058 16 M HA 0.305 4.786 4.480 0.001 0.000 0.242 16 M C 1.818 178.002 176.300 -0.194 0.000 1.512 16 M CA 1.016 56.244 55.300 -0.120 0.000 1.274 16 M CB 0.488 33.022 32.600 -0.110 0.000 1.179 16 M HN 0.720 nan 8.290 nan 0.000 0.573 17 E N -0.634 119.485 120.200 -0.135 0.000 3.454 17 E HA 0.167 4.517 4.350 0.001 0.000 0.208 17 E C -0.330 176.244 176.600 -0.043 0.000 1.153 17 E CA -0.194 56.159 56.400 -0.079 0.000 1.553 17 E CB 0.440 30.099 29.700 -0.068 0.000 1.423 17 E HN 0.435 nan 8.360 nan 0.000 0.662 18 N N 0.961 119.619 118.700 -0.070 0.000 2.503 18 N HA 0.343 5.084 4.740 0.001 0.000 0.267 18 N C -0.545 174.888 175.510 -0.128 0.000 1.214 18 N CA -0.058 52.942 53.050 -0.084 0.000 0.959 18 N CB 1.191 39.628 38.487 -0.085 0.000 1.142 18 N HN 0.275 nan 8.380 nan 0.000 0.455 19 A N 2.046 124.780 122.820 -0.143 0.000 2.483 19 A HA 0.118 4.438 4.320 0.001 0.000 0.238 19 A C 0.368 177.764 177.584 -0.313 0.000 1.070 19 A CA -0.110 51.802 52.037 -0.208 0.000 0.770 19 A CB 0.172 19.062 19.000 -0.183 0.000 1.008 19 A HN 0.546 nan 8.150 nan 0.000 0.497 20 M N 2.684 121.975 119.600 -0.516 0.000 2.245 20 M HA 0.183 4.663 4.480 0.001 0.000 0.344 20 M C -1.908 173.888 176.300 -0.840 0.000 1.170 20 M CA -2.214 52.557 55.300 -0.882 0.000 1.135 20 M CB -0.130 31.478 32.600 -1.653 0.000 1.574 20 M HN 0.387 nan 8.290 nan 0.000 0.452 21 P HA 0.186 nan 4.420 nan 0.000 0.237 21 P C -1.526 175.766 177.300 -0.014 0.000 1.788 21 P CA 0.124 63.085 63.100 -0.232 0.000 1.061 21 P CB -0.835 30.815 31.700 -0.083 0.000 1.967 22 W N -0.182 121.110 121.300 -0.012 0.000 2.989 22 W HA 0.555 5.215 4.660 0.001 0.000 0.344 22 W C -1.927 174.606 176.519 0.023 0.000 1.233 22 W CA -1.162 56.201 57.345 0.029 0.000 1.187 22 W CB 0.105 29.465 29.460 -0.167 0.000 1.443 22 W HN -0.115 nan 8.180 nan 0.000 0.573 23 N N 1.338 120.284 118.700 0.410 0.000 2.577 23 N HA 0.483 5.224 4.740 0.001 0.000 0.275 23 N C -1.928 173.669 175.510 0.145 0.000 1.091 23 N CA -0.455 52.732 53.050 0.229 0.000 0.843 23 N CB 0.821 39.386 38.487 0.130 0.000 1.295 23 N HN 0.641 nan 8.380 nan 0.000 0.530 24 L N 4.941 126.220 121.223 0.094 0.000 2.470 24 L HA 0.448 4.789 4.340 0.001 0.000 0.253 24 L C -1.582 175.231 176.870 -0.094 0.000 1.163 24 L CA -1.509 53.268 54.840 -0.104 0.000 0.932 24 L CB 1.810 43.682 42.059 -0.312 0.000 1.213 24 L HN 0.293 nan 8.230 nan 0.000 0.485 25 P HA -0.149 nan 4.420 nan 0.000 0.220 25 P C 1.487 178.767 177.300 -0.032 0.000 1.148 25 P CA 0.999 64.085 63.100 -0.023 0.000 0.803 25 P CB 0.435 32.132 31.700 -0.005 0.000 0.782 26 A N 0.072 122.825 122.820 -0.111 0.000 1.969 26 A HA -0.203 4.118 4.320 0.001 0.000 0.218 26 A C 2.169 179.785 177.584 0.053 0.000 1.169 26 A CA 1.967 53.973 52.037 -0.052 0.000 0.635 26 A CB -1.466 17.453 19.000 -0.136 0.000 0.810 26 A HN 0.153 nan 8.150 nan 0.000 0.445 27 D N -0.050 120.293 120.400 -0.095 0.000 2.117 27 D HA -0.093 4.547 4.640 0.001 0.000 0.198 27 D C 1.777 178.216 176.300 0.232 0.000 0.982 27 D CA 1.083 55.151 54.000 0.112 0.000 0.828 27 D CB -0.208 40.534 40.800 -0.097 0.000 0.967 27 D HN 0.412 nan 8.370 nan 0.000 0.464 28 L N -0.046 121.253 121.223 0.127 0.000 2.141 28 L HA -0.050 4.290 4.340 0.001 0.000 0.209 28 L C 2.553 179.540 176.870 0.195 0.000 1.094 28 L CA 0.978 55.908 54.840 0.148 0.000 0.763 28 L CB -0.477 41.616 42.059 0.056 0.000 0.908 28 L HN 0.075 nan 8.230 nan 0.000 0.437 29 A N -0.077 122.828 122.820 0.141 0.000 1.898 29 A HA -0.246 4.075 4.320 0.001 0.000 0.216 29 A C 2.162 179.810 177.584 0.107 0.000 1.181 29 A CA 1.268 53.367 52.037 0.104 0.000 0.620 29 A CB -0.924 18.128 19.000 0.087 0.000 0.819 29 A HN 0.703 nan 8.150 nan 0.000 0.442 30 W N -0.160 121.085 121.300 -0.092 0.000 2.358 30 W HA -0.223 4.437 4.660 0.001 0.000 0.303 30 W C 1.782 178.201 176.519 -0.166 0.000 1.208 30 W CA 1.666 58.852 57.345 -0.264 0.000 1.274 30 W CB -0.607 28.481 29.460 -0.620 0.000 1.138 30 W HN 0.380 nan 8.180 nan 0.000 0.515 31 F N 2.321 122.268 119.950 -0.005 0.000 2.095 31 F HA -0.217 4.311 4.527 0.001 0.000 0.298 31 F C 2.697 178.367 175.800 -0.216 0.000 1.104 31 F CA 3.083 61.005 58.000 -0.130 0.000 1.232 31 F CB -0.732 38.273 39.000 0.009 0.000 0.987 31 F HN -0.195 nan 8.300 nan 0.000 0.475 32 K N 0.361 120.765 120.400 0.008 0.000 2.026 32 K HA -0.249 4.072 4.320 0.001 0.000 0.208 32 K C 2.480 178.923 176.600 -0.262 0.000 1.048 32 K CA 1.617 57.844 56.287 -0.100 0.000 0.929 32 K CB -0.375 32.141 32.500 0.028 0.000 0.713 32 K HN 0.284 nan 8.250 nan 0.000 0.439 33 R N 0.369 120.721 120.500 -0.248 0.000 2.127 33 R HA -0.120 4.221 4.340 0.001 0.000 0.238 33 R C 1.260 177.308 176.300 -0.421 0.000 1.134 33 R CA 1.868 57.800 56.100 -0.279 0.000 0.975 33 R CB -0.137 30.024 30.300 -0.233 0.000 0.865 33 R HN 0.246 nan 8.270 nan 0.000 0.447 34 N N -0.597 117.719 118.700 -0.641 0.000 2.373 34 N HA -0.034 4.706 4.740 0.001 0.000 0.181 34 N C 0.754 175.829 175.510 -0.726 0.000 1.082 34 N CA 1.399 53.975 53.050 -0.789 0.000 0.885 34 N CB 0.837 38.590 38.487 -1.223 0.000 0.977 34 N HN 0.462 nan 8.380 nan 0.000 0.462 35 T N -2.552 111.600 114.554 -0.670 0.000 2.985 35 T HA 0.211 4.561 4.350 0.001 0.000 0.254 35 T C 0.706 175.192 174.700 -0.357 0.000 1.021 35 T CA -0.388 61.370 62.100 -0.570 0.000 0.957 35 T CB 0.203 68.623 68.868 -0.747 0.000 1.047 35 T HN -0.133 nan 8.240 nan 0.000 0.511 36 L N 3.288 124.331 121.223 -0.301 0.000 2.559 36 L HA 0.158 4.498 4.340 0.001 0.000 0.282 36 L C 0.191 176.965 176.870 -0.161 0.000 1.232 36 L CA 1.259 55.986 54.840 -0.190 0.000 0.885 36 L CB -0.408 41.558 42.059 -0.154 0.000 1.131 36 L HN 0.310 nan 8.230 nan 0.000 0.498 37 D N 1.582 121.910 120.400 -0.120 0.000 3.076 37 D HA -0.202 4.439 4.640 0.001 0.000 0.218 37 D C -0.197 176.039 176.300 -0.108 0.000 1.156 37 D CA 1.045 54.985 54.000 -0.100 0.000 0.921 37 D CB -0.689 40.056 40.800 -0.090 0.000 1.113 37 D HN 0.612 nan 8.370 nan 0.000 0.418 38 K N -0.293 120.028 120.400 -0.131 0.000 2.400 38 K HA 0.573 4.894 4.320 0.001 0.000 0.246 38 K C -2.762 173.764 176.600 -0.123 0.000 0.995 38 K CA -1.705 54.504 56.287 -0.130 0.000 0.840 38 K CB 2.532 34.929 32.500 -0.171 0.000 1.293 38 K HN -0.225 nan 8.250 nan 0.000 0.445 39 P HA 0.123 nan 4.420 nan 0.000 0.284 39 P C -1.052 176.171 177.300 -0.127 0.000 1.253 39 P CA -0.632 62.404 63.100 -0.107 0.000 0.800 39 P CB 0.923 32.567 31.700 -0.092 0.000 0.961 40 V N 1.317 121.158 119.914 -0.122 0.000 2.604 40 V HA 0.616 4.737 4.120 0.001 0.000 0.305 40 V C -0.356 175.658 176.094 -0.132 0.000 1.043 40 V CA -0.783 61.445 62.300 -0.120 0.000 0.888 40 V CB 1.700 33.481 31.823 -0.070 0.000 0.995 40 V HN 0.308 nan 8.190 nan 0.000 0.429 41 I N 6.239 126.711 120.570 -0.163 0.000 2.404 41 I HA 0.693 4.864 4.170 0.001 0.000 0.293 41 I C 0.014 176.045 176.117 -0.144 0.000 0.992 41 I CA -0.508 60.681 61.300 -0.186 0.000 1.149 41 I CB 1.858 39.671 38.000 -0.311 0.000 1.315 41 I HN 0.901 nan 8.210 nan 0.000 0.446 42 M N 4.024 123.557 119.600 -0.112 0.000 2.683 42 M HA 0.788 5.269 4.480 0.001 0.000 0.274 42 M C -0.735 175.542 176.300 -0.039 0.000 1.272 42 M CA -0.650 54.611 55.300 -0.065 0.000 0.833 42 M CB 2.084 34.677 32.600 -0.012 0.000 1.708 42 M HN 0.471 nan 8.290 nan 0.000 0.463 43 G N 0.364 109.167 108.800 0.006 0.000 2.531 43 G HA2 0.461 4.422 3.960 0.001 0.000 0.313 43 G HA3 0.461 4.422 3.960 0.001 0.000 0.313 43 G C 0.114 175.071 174.900 0.095 0.000 1.238 43 G CA -0.541 44.591 45.100 0.054 0.000 0.994 43 G HN 0.932 nan 8.290 nan 0.000 0.493 44 R N -0.946 119.612 120.500 0.097 0.000 2.120 44 R HA -0.075 4.265 4.340 0.001 0.000 0.234 44 R C 1.985 178.324 176.300 0.064 0.000 1.123 44 R CA 1.956 58.126 56.100 0.117 0.000 0.975 44 R CB -0.931 29.429 30.300 0.100 0.000 0.866 44 R HN 0.738 nan 8.270 nan 0.000 0.446 45 H N -1.415 117.736 119.070 0.134 0.000 2.428 45 H HA 0.077 4.633 4.556 0.001 0.000 0.296 45 H C 1.644 177.012 175.328 0.067 0.000 1.062 45 H CA 1.863 57.962 56.048 0.085 0.000 1.350 45 H CB 0.090 29.878 29.762 0.042 0.000 1.403 45 H HN 0.182 nan 8.280 nan 0.000 0.533 46 T N 0.576 115.244 114.554 0.191 0.000 2.746 46 T HA -0.217 4.133 4.350 0.001 0.000 0.267 46 T C 1.786 176.562 174.700 0.128 0.000 1.039 46 T CA 1.196 63.366 62.100 0.117 0.000 1.142 46 T CB -0.363 68.552 68.868 0.078 0.000 0.866 46 T HN 0.586 nan 8.240 nan 0.000 0.444 47 W N 2.300 123.578 121.300 -0.036 0.000 2.338 47 W HA -0.172 4.489 4.660 0.001 0.000 0.304 47 W C 1.712 178.215 176.519 -0.027 0.000 1.212 47 W CA 1.160 58.471 57.345 -0.056 0.000 1.264 47 W CB 0.016 29.427 29.460 -0.082 0.000 1.142 47 W HN 0.285 nan 8.180 nan 0.000 0.512 48 E N 0.247 120.346 120.200 -0.167 0.000 2.107 48 E HA -0.142 4.209 4.350 0.001 0.000 0.191 48 E C 2.220 178.685 176.600 -0.226 0.000 0.982 48 E CA 1.212 57.435 56.400 -0.295 0.000 0.809 48 E CB -0.781 28.855 29.700 -0.107 0.000 0.756 48 E HN 0.167 nan 8.360 nan 0.000 0.459 49 S N 1.121 116.752 115.700 -0.114 0.000 2.359 49 S HA -0.103 4.368 4.470 0.001 0.000 0.224 49 S C 2.127 176.636 174.600 -0.151 0.000 1.035 49 S CA 0.830 58.967 58.200 -0.105 0.000 1.018 49 S CB -0.203 62.962 63.200 -0.058 0.000 0.876 49 S HN 0.195 nan 8.310 nan 0.000 0.448 50 I N 0.284 120.757 120.570 -0.161 0.000 2.179 50 I HA -0.106 4.064 4.170 0.001 0.000 0.242 50 I C 2.156 178.126 176.117 -0.245 0.000 1.088 50 I CA 1.158 62.357 61.300 -0.168 0.000 1.357 50 I CB -0.643 37.303 38.000 -0.091 0.000 1.051 50 I HN 0.541 nan 8.210 nan 0.000 0.409 51 G N 1.225 109.767 108.800 -0.429 0.000 2.176 51 G HA2 -0.273 3.687 3.960 0.001 0.000 0.253 51 G HA3 -0.273 3.687 3.960 0.001 0.000 0.253 51 G C 0.186 174.825 174.900 -0.436 0.000 0.979 51 G CA 0.431 45.268 45.100 -0.439 0.000 0.641 51 G HN 0.547 nan 8.290 nan 0.000 0.530 52 R N -1.841 118.404 120.500 -0.426 0.000 2.774 52 R HA 0.586 4.927 4.340 0.001 0.000 0.279 52 R C -3.445 172.882 176.300 0.045 0.000 1.022 52 R CA -1.527 54.464 56.100 -0.182 0.000 0.855 52 R CB -0.523 29.739 30.300 -0.064 0.000 1.279 52 R HN 0.050 nan 8.270 nan 0.000 0.485 53 P HA 0.147 nan 4.420 nan 0.000 0.268 53 P C -0.547 176.830 177.300 0.129 0.000 1.204 53 P CA -0.186 63.068 63.100 0.257 0.000 0.768 53 P CB 0.434 32.237 31.700 0.171 0.000 0.842 54 L N 6.017 127.311 121.223 0.118 0.000 2.360 54 L HA 0.258 4.598 4.340 0.001 0.000 0.276 54 L C -1.737 175.160 176.870 0.045 0.000 1.121 54 L CA -1.816 53.074 54.840 0.083 0.000 0.845 54 L CB 0.147 42.273 42.059 0.112 0.000 1.143 54 L HN 0.244 nan 8.230 nan 0.000 0.452 55 P HA 0.102 nan 4.420 nan 0.000 0.274 55 P C 0.713 178.009 177.300 -0.007 0.000 1.231 55 P CA 0.082 63.189 63.100 0.011 0.000 0.790 55 P CB 0.943 32.648 31.700 0.008 0.000 0.951 56 G N 0.959 109.749 108.800 -0.017 0.000 2.166 56 G HA2 -0.279 3.681 3.960 0.001 0.000 0.260 56 G HA3 -0.279 3.681 3.960 0.001 0.000 0.260 56 G C 0.137 175.007 174.900 -0.050 0.000 0.986 56 G CA 0.151 45.231 45.100 -0.034 0.000 0.683 56 G HN 0.649 nan 8.290 nan 0.000 0.527 57 R N -0.751 119.723 120.500 -0.044 0.000 2.744 57 R HA 0.555 4.896 4.340 0.001 0.000 0.279 57 R C -0.149 176.116 176.300 -0.058 0.000 0.977 57 R CA -0.913 55.151 56.100 -0.061 0.000 0.906 57 R CB 1.464 31.727 30.300 -0.063 0.000 1.197 57 R HN 0.147 nan 8.270 nan 0.000 0.463 58 K N 2.093 122.449 120.400 -0.073 0.000 2.310 58 K HA 0.162 4.483 4.320 0.001 0.000 0.290 58 K C -0.790 175.748 176.600 -0.104 0.000 1.077 58 K CA -0.092 56.146 56.287 -0.080 0.000 0.922 58 K CB 0.413 32.866 32.500 -0.078 0.000 1.057 58 K HN 0.506 nan 8.250 nan 0.000 0.479 59 N N 5.721 124.346 118.700 -0.126 0.000 2.414 59 N HA 0.197 4.937 4.740 0.001 0.000 0.256 59 N C -0.756 174.585 175.510 -0.282 0.000 1.029 59 N CA -0.303 52.638 53.050 -0.181 0.000 0.948 59 N CB 1.033 39.415 38.487 -0.175 0.000 1.102 59 N HN 0.418 nan 8.380 nan 0.000 0.496 60 I N 3.892 124.303 120.570 -0.267 0.000 2.362 60 I HA 0.345 4.516 4.170 0.001 0.000 0.289 60 I C -0.210 175.701 176.117 -0.344 0.000 0.994 60 I CA -0.653 60.476 61.300 -0.284 0.000 1.158 60 I CB 1.420 39.319 38.000 -0.169 0.000 1.315 60 I HN 0.281 nan 8.210 nan 0.000 0.451 61 I N 7.236 127.509 120.570 -0.494 0.000 2.339 61 I HA 0.344 4.515 4.170 0.001 0.000 0.290 61 I C -0.306 175.716 176.117 -0.158 0.000 0.994 61 I CA -0.513 60.502 61.300 -0.475 0.000 1.191 61 I CB 1.622 38.968 38.000 -1.089 0.000 1.343 61 I HN 0.462 nan 8.210 nan 0.000 0.458 62 L N 5.934 127.131 121.223 -0.042 0.000 2.264 62 L HA 0.482 4.823 4.340 0.001 0.000 0.289 62 L C 0.049 176.974 176.870 0.092 0.000 1.044 62 L CA 0.213 55.090 54.840 0.061 0.000 0.807 62 L CB 1.187 43.311 42.059 0.108 0.000 1.192 62 L HN 0.835 nan 8.230 nan 0.000 0.425 63 S N 1.893 117.669 115.700 0.125 0.000 2.578 63 S HA 0.236 4.706 4.470 0.001 0.000 0.272 63 S C 0.119 174.774 174.600 0.091 0.000 1.145 63 S CA -0.439 57.836 58.200 0.125 0.000 0.835 63 S CB 1.901 65.215 63.200 0.189 0.000 1.104 63 S HN 0.509 nan 8.310 nan 0.000 0.458 64 S N 1.094 116.829 115.700 0.058 0.000 2.478 64 S HA 0.156 4.626 4.470 0.001 0.000 0.222 64 S C 0.762 175.363 174.600 0.002 0.000 1.008 64 S CA 0.319 58.537 58.200 0.030 0.000 0.928 64 S CB -0.114 63.101 63.200 0.024 0.000 0.781 64 S HN 0.644 nan 8.310 nan 0.000 0.518 65 Q N 0.863 120.658 119.800 -0.009 0.000 2.189 65 Q HA 0.375 4.716 4.340 0.001 0.000 0.193 65 Q C -1.647 174.254 176.000 -0.164 0.000 1.034 65 Q CA -1.351 54.412 55.803 -0.067 0.000 1.062 65 Q CB -1.259 27.443 28.738 -0.060 0.000 1.118 65 Q HN 0.162 nan 8.270 nan 0.000 0.569 66 P HA 0.201 nan 4.420 nan 0.000 0.268 66 P C 0.242 177.054 177.300 -0.814 0.000 1.204 66 P CA 0.393 63.265 63.100 -0.381 0.000 0.768 66 P CB 0.062 nan 31.700 nan 0.000 0.842 67 G N 1.697 109.859 108.800 -1.063 0.000 2.916 67 G HA2 0.411 4.371 3.960 0.001 0.000 0.280 67 G HA3 0.411 4.371 3.960 0.001 0.000 0.280 67 G C 1.173 175.310 174.900 -1.271 0.000 0.758 67 G CA 1.051 44.777 45.100 -2.289 0.000 1.993 67 G HN 0.949 nan 8.290 nan 0.000 0.564 68 T N 1.101 115.118 114.554 -0.896 0.000 2.531 68 T HA -0.240 4.111 4.350 0.001 0.000 0.261 68 T C 1.131 175.873 174.700 0.070 0.000 1.141 68 T CA 1.626 63.615 62.100 -0.186 0.000 1.176 68 T CB -0.295 68.617 68.868 0.074 0.000 0.863 68 T HN 0.407 nan 8.240 nan 0.000 0.424 69 D N 0.915 121.560 120.400 0.409 0.000 2.255 69 D HA 0.130 4.771 4.640 0.001 0.000 0.249 69 D C 0.563 177.118 176.300 0.426 0.000 1.078 69 D CA -0.093 54.166 54.000 0.432 0.000 0.896 69 D CB 1.041 42.172 40.800 0.550 0.000 1.194 69 D HN 0.583 nan 8.370 nan 0.000 0.429 70 D N 2.766 123.306 120.400 0.232 0.000 2.333 70 D HA -0.091 4.549 4.640 0.001 0.000 0.208 70 D C 1.151 177.513 176.300 0.103 0.000 0.984 70 D CA 0.200 54.296 54.000 0.159 0.000 0.873 70 D CB 0.112 40.971 40.800 0.098 0.000 0.935 70 D HN 0.328 nan 8.370 nan 0.000 0.521 71 R N 0.758 121.318 120.500 0.100 0.000 2.189 71 R HA 0.052 4.392 4.340 0.001 0.000 0.223 71 R C 1.258 177.532 176.300 -0.043 0.000 1.092 71 R CA 0.688 56.816 56.100 0.046 0.000 0.989 71 R CB -0.033 30.316 30.300 0.082 0.000 0.876 71 R HN 0.248 nan 8.270 nan 0.000 0.457 72 V N -3.445 116.376 119.914 -0.154 0.000 3.166 72 V HA 0.488 4.609 4.120 0.001 0.000 0.317 72 V C -0.120 175.758 176.094 -0.361 0.000 1.136 72 V CA -1.003 61.084 62.300 -0.355 0.000 1.035 72 V CB 2.083 33.463 31.823 -0.739 0.000 1.110 72 V HN -0.195 nan 8.190 nan 0.000 0.450 73 T N 1.787 116.113 114.554 -0.379 0.000 2.767 73 T HA 0.477 4.827 4.350 0.001 0.000 0.284 73 T C -1.117 173.382 174.700 -0.334 0.000 0.973 73 T CA 0.330 62.290 62.100 -0.232 0.000 0.996 73 T CB 0.388 69.168 68.868 -0.146 0.000 0.927 73 T HN 0.671 nan 8.240 nan 0.000 0.456 74 W N 3.883 125.102 121.300 -0.134 0.000 2.349 74 W HA 0.571 5.231 4.660 0.001 0.000 0.309 74 W C -0.068 176.403 176.519 -0.081 0.000 1.083 74 W CA -0.787 56.478 57.345 -0.132 0.000 1.224 74 W CB 0.927 30.310 29.460 -0.129 0.000 1.256 74 W HN 0.492 nan 8.180 nan 0.000 0.461 75 V N -0.048 119.955 119.914 0.148 0.000 2.864 75 V HA 0.882 5.003 4.120 0.001 0.000 0.314 75 V C 0.158 176.312 176.094 0.101 0.000 1.073 75 V CA -0.797 61.562 62.300 0.098 0.000 0.956 75 V CB 1.276 33.134 31.823 0.059 0.000 1.023 75 V HN 0.543 nan 8.190 nan 0.000 0.435 76 K N 0.877 121.320 120.400 0.071 0.000 2.354 76 K HA 0.604 4.925 4.320 0.001 0.000 0.194 76 K C 0.913 177.542 176.600 0.048 0.000 1.045 76 K CA 0.812 57.133 56.287 0.058 0.000 1.026 76 K CB -0.006 32.517 32.500 0.038 0.000 0.866 76 K HN 1.552 nan 8.250 nan 0.000 0.530 77 S N -1.505 114.223 115.700 0.047 0.000 2.569 77 S HA 0.446 4.917 4.470 0.001 0.000 0.280 77 S C 1.024 175.654 174.600 0.049 0.000 1.111 77 S CA -0.006 58.215 58.200 0.034 0.000 0.887 77 S CB 1.800 65.010 63.200 0.018 0.000 1.095 77 S HN 0.061 nan 8.310 nan 0.000 0.476 78 V N 1.902 121.821 119.914 0.008 0.000 2.278 78 V HA -0.216 3.904 4.120 0.001 0.000 0.251 78 V C 2.011 178.146 176.094 0.068 0.000 1.062 78 V CA 2.710 65.009 62.300 -0.002 0.000 1.038 78 V CB -1.012 30.654 31.823 -0.262 0.000 0.646 78 V HN 0.932 nan 8.190 nan 0.000 0.447 79 D N -0.635 119.779 120.400 0.023 0.000 2.144 79 D HA -0.177 4.464 4.640 0.001 0.000 0.199 79 D C 2.156 178.489 176.300 0.054 0.000 0.984 79 D CA 1.328 55.351 54.000 0.038 0.000 0.834 79 D CB -0.230 40.580 40.800 0.017 0.000 0.955 79 D HN 0.554 nan 8.370 nan 0.000 0.465 80 E N 0.013 120.243 120.200 0.050 0.000 2.110 80 E HA -0.116 4.235 4.350 0.001 0.000 0.193 80 E C 1.969 178.603 176.600 0.057 0.000 0.988 80 E CA 1.010 57.438 56.400 0.046 0.000 0.804 80 E CB 0.015 29.742 29.700 0.046 0.000 0.745 80 E HN 0.239 nan 8.360 nan 0.000 0.458 81 A N 0.576 123.452 122.820 0.092 0.000 1.872 81 A HA -0.129 4.191 4.320 0.001 0.000 0.214 81 A C 2.133 179.769 177.584 0.087 0.000 1.187 81 A CA 1.043 53.139 52.037 0.098 0.000 0.614 81 A CB -0.540 18.582 19.000 0.203 0.000 0.826 81 A HN 0.256 nan 8.150 nan 0.000 0.442 82 I N -0.050 120.603 120.570 0.137 0.000 2.163 82 I HA -0.311 3.860 4.170 0.001 0.000 0.243 82 I C 2.985 179.134 176.117 0.054 0.000 1.085 82 I CA 1.111 62.477 61.300 0.109 0.000 1.347 82 I CB -0.318 37.771 38.000 0.149 0.000 1.044 82 I HN 0.365 nan 8.210 nan 0.000 0.408 83 A N 0.718 123.566 122.820 0.047 0.000 1.908 83 A HA -0.226 4.095 4.320 0.001 0.000 0.218 83 A C 2.519 180.111 177.584 0.014 0.000 1.181 83 A CA 1.959 54.013 52.037 0.027 0.000 0.627 83 A CB -0.904 18.111 19.000 0.025 0.000 0.818 83 A HN 0.457 nan 8.150 nan 0.000 0.445 84 A N -1.172 121.654 122.820 0.011 0.000 2.024 84 A HA -0.162 4.159 4.320 0.001 0.000 0.220 84 A C 2.175 179.748 177.584 -0.019 0.000 1.164 84 A CA 1.640 53.672 52.037 -0.007 0.000 0.643 84 A CB -1.197 17.793 19.000 -0.017 0.000 0.806 84 A HN 0.636 nan 8.150 nan 0.000 0.451 85 C N -1.770 117.521 119.300 -0.015 0.000 2.446 85 C HA 0.399 4.860 4.460 0.001 0.000 0.279 85 C C 1.862 176.839 174.990 -0.021 0.000 1.366 85 C CA 0.281 59.283 59.018 -0.027 0.000 1.763 85 C CB -1.684 26.038 27.740 -0.031 0.000 1.929 85 C HN 1.142 nan 8.230 nan 0.000 0.509 86 G N 0.200 108.994 108.800 -0.009 0.000 2.642 86 G HA2 -0.183 3.777 3.960 0.001 0.000 0.231 86 G HA3 -0.183 3.777 3.960 0.001 0.000 0.231 86 G C -0.804 174.092 174.900 -0.006 0.000 1.338 86 G CA -0.029 45.066 45.100 -0.008 0.000 0.883 86 G HN 0.348 nan 8.290 nan 0.000 0.570 87 D N 1.058 121.454 120.400 -0.008 0.000 2.456 87 D HA 0.464 5.105 4.640 0.001 0.000 0.219 87 D C 0.471 176.764 176.300 -0.012 0.000 1.126 87 D CA 0.614 54.611 54.000 -0.006 0.000 0.890 87 D CB 0.659 41.457 40.800 -0.003 0.000 1.025 87 D HN 1.049 nan 8.370 nan 0.000 0.511 88 V N 1.700 121.606 119.914 -0.013 0.000 3.078 88 V HA 0.515 4.636 4.120 0.001 0.000 0.311 88 V C -1.918 174.167 176.094 -0.014 0.000 1.138 88 V CA -1.456 60.832 62.300 -0.019 0.000 1.007 88 V CB 1.425 33.230 31.823 -0.030 0.000 1.045 88 V HN 0.097 nan 8.190 nan 0.000 0.432 89 P HA 0.043 nan 4.420 nan 0.000 0.215 89 P C 0.135 177.431 177.300 -0.007 0.000 1.157 89 P CA 1.139 64.232 63.100 -0.012 0.000 0.863 89 P CB 0.336 32.025 31.700 -0.018 0.000 0.787 90 E N -0.677 119.511 120.200 -0.021 0.000 2.292 90 E HA 0.491 4.841 4.350 0.001 0.000 0.272 90 E C -1.193 175.383 176.600 -0.040 0.000 0.881 90 E CA -0.662 55.729 56.400 -0.014 0.000 0.754 90 E CB 1.439 31.132 29.700 -0.011 0.000 1.201 90 E HN -0.103 nan 8.360 nan 0.000 0.425 91 I N 4.090 124.641 120.570 -0.031 0.000 2.404 91 I HA 0.329 4.500 4.170 0.001 0.000 0.293 91 I C -0.327 175.737 176.117 -0.089 0.000 0.992 91 I CA -0.963 60.295 61.300 -0.069 0.000 1.149 91 I CB 1.499 39.464 38.000 -0.059 0.000 1.315 91 I HN 0.423 nan 8.210 nan 0.000 0.446 92 M N 6.243 125.762 119.600 -0.136 0.000 2.180 92 M HA 0.375 4.855 4.480 0.001 0.000 0.350 92 M C -0.621 175.595 176.300 -0.140 0.000 1.125 92 M CA -0.759 54.454 55.300 -0.144 0.000 1.031 92 M CB 1.522 33.981 32.600 -0.236 0.000 1.623 92 M HN 0.160 nan 8.290 nan 0.000 0.451 93 V N 5.761 125.624 119.914 -0.085 0.000 2.364 93 V HA 0.288 4.409 4.120 0.001 0.000 0.272 93 V C 1.099 177.254 176.094 0.102 0.000 1.036 93 V CA -0.294 61.940 62.300 -0.110 0.000 0.880 93 V CB 0.988 32.687 31.823 -0.208 0.000 0.991 93 V HN 0.871 nan 8.190 nan 0.000 0.460 94 I N 2.384 122.986 120.570 0.054 0.000 3.904 94 I HA 0.715 4.885 4.170 0.001 0.000 0.333 94 I C 0.833 176.957 176.117 0.011 0.000 1.361 94 I CA 0.306 61.719 61.300 0.189 0.000 1.116 94 I CB -0.175 37.979 38.000 0.257 0.000 1.028 94 I HN 0.740 nan 8.210 nan 0.000 0.398 95 G N 0.745 109.283 108.800 -0.436 0.000 2.660 95 G HA2 -0.010 3.951 3.960 0.001 0.000 0.247 95 G HA3 -0.010 3.951 3.960 0.001 0.000 0.247 95 G C 0.056 174.742 174.900 -0.357 0.000 1.328 95 G CA -0.583 43.905 45.100 -1.019 0.000 0.884 95 G HN 0.672 nan 8.290 nan 0.000 0.531 96 G N -1.028 107.628 108.800 -0.241 0.000 2.485 96 G HA2 0.567 4.527 3.960 0.001 0.000 0.260 96 G HA3 0.567 4.527 3.960 0.001 0.000 0.260 96 G C 1.730 176.455 174.900 -0.293 0.000 1.459 96 G CA 1.124 46.069 45.100 -0.259 0.000 1.060 96 G HN 2.021 nan 8.290 nan 0.000 0.546 97 G N -0.078 108.732 108.800 0.017 0.000 2.649 97 G HA2 -0.296 3.665 3.960 0.001 0.000 0.220 97 G HA3 -0.296 3.665 3.960 0.001 0.000 0.220 97 G C 1.881 176.839 174.900 0.097 0.000 1.189 97 G CA 1.251 46.443 45.100 0.152 0.000 0.777 97 G HN 0.461 nan 8.290 nan 0.000 0.602 98 R N -0.085 120.451 120.500 0.060 0.000 2.081 98 R HA -0.024 4.317 4.340 0.001 0.000 0.235 98 R C 2.745 179.089 176.300 0.074 0.000 1.131 98 R CA 1.187 57.325 56.100 0.064 0.000 0.960 98 R CB -1.195 29.144 30.300 0.064 0.000 0.856 98 R HN 0.373 nan 8.270 nan 0.000 0.436 99 V N 0.750 120.695 119.914 0.051 0.000 2.392 99 V HA -0.261 3.860 4.120 0.001 0.000 0.249 99 V C 2.090 178.322 176.094 0.231 0.000 1.059 99 V CA 1.636 64.016 62.300 0.133 0.000 1.051 99 V CB -0.668 31.172 31.823 0.029 0.000 0.658 99 V HN 0.161 nan 8.190 nan 0.000 0.455 100 Y N 0.768 121.160 120.300 0.153 0.000 2.145 100 Y HA -0.195 4.355 4.550 0.001 0.000 0.286 100 Y C 2.536 178.453 175.900 0.028 0.000 1.145 100 Y CA 1.347 59.496 58.100 0.083 0.000 1.148 100 Y CB -0.799 37.602 38.460 -0.098 0.000 0.981 100 Y HN 0.336 nan 8.280 nan 0.000 0.507 101 E N -0.138 120.146 120.200 0.141 0.000 2.097 101 E HA -0.296 4.055 4.350 0.001 0.000 0.196 101 E C 2.079 178.710 176.600 0.052 0.000 1.000 101 E CA 1.767 58.204 56.400 0.061 0.000 0.804 101 E CB -0.220 29.506 29.700 0.043 0.000 0.740 101 E HN 0.598 nan 8.360 nan 0.000 0.454 102 Q N -0.900 118.920 119.800 0.034 0.000 2.172 102 Q HA -0.091 4.249 4.340 0.001 0.000 0.200 102 Q C 1.493 177.332 176.000 -0.268 0.000 0.964 102 Q CA 0.981 56.706 55.803 -0.130 0.000 0.855 102 Q CB 0.080 28.687 28.738 -0.218 0.000 0.918 102 Q HN 0.258 nan 8.270 nan 0.000 0.444 103 F N -0.417 119.584 119.950 0.085 0.000 2.656 103 F HA 0.075 4.603 4.527 0.001 0.000 0.291 103 F C 1.746 177.624 175.800 0.130 0.000 1.122 103 F CA 0.028 58.091 58.000 0.105 0.000 1.427 103 F CB 0.077 39.152 39.000 0.125 0.000 1.125 103 F HN 0.018 nan 8.300 nan 0.000 0.583 104 L N 1.364 122.755 121.223 0.279 0.000 1.997 104 L HA -0.224 4.117 4.340 0.001 0.000 0.216 104 L C -0.285 176.744 176.870 0.265 0.000 1.074 104 L CA 2.060 57.053 54.840 0.256 0.000 0.763 104 L CB -1.628 40.531 42.059 0.166 0.000 0.890 104 L HN 0.044 nan 8.230 nan 0.000 0.434 105 P HA -0.230 nan 4.420 nan 0.000 0.218 105 P C 0.994 178.376 177.300 0.136 0.000 1.154 105 P CA 1.839 65.019 63.100 0.133 0.000 0.872 105 P CB -0.163 31.576 31.700 0.066 0.000 0.790 106 K N -0.999 119.494 120.400 0.155 0.000 2.361 106 K HA 0.272 4.593 4.320 0.001 0.000 0.196 106 K C 1.173 177.903 176.600 0.216 0.000 1.039 106 K CA 0.059 56.444 56.287 0.163 0.000 1.001 106 K CB -0.110 32.488 32.500 0.163 0.000 0.795 106 K HN 0.049 nan 8.250 nan 0.000 0.495 107 A N 1.400 124.397 122.820 0.296 0.000 2.462 107 A HA 0.257 4.577 4.320 0.001 0.000 0.243 107 A C 1.109 178.912 177.584 0.365 0.000 1.076 107 A CA 0.490 52.737 52.037 0.351 0.000 0.773 107 A CB 0.275 19.526 19.000 0.418 0.000 1.010 107 A HN 0.404 nan 8.150 nan 0.000 0.493 108 Q N 0.883 120.865 119.800 0.303 0.000 2.280 108 Q HA 0.390 4.731 4.340 0.001 0.000 0.228 108 Q C 0.525 176.742 176.000 0.362 0.000 0.857 108 Q CA 1.271 57.198 55.803 0.207 0.000 0.939 108 Q CB 0.121 28.911 28.738 0.088 0.000 1.114 108 Q HN 0.832 nan 8.270 nan 0.000 0.514 109 K N -0.654 119.975 120.400 0.382 0.000 2.532 109 K HA 0.774 5.095 4.320 0.001 0.000 0.265 109 K C -1.923 174.722 176.600 0.074 0.000 0.948 109 K CA -0.516 55.907 56.287 0.226 0.000 0.842 109 K CB 1.945 34.456 32.500 0.017 0.000 1.392 109 K HN 0.217 nan 8.250 nan 0.000 0.436 110 L N 3.686 124.819 121.223 -0.149 0.000 2.410 110 L HA 0.505 4.846 4.340 0.001 0.000 0.270 110 L C -1.481 175.276 176.870 -0.188 0.000 0.983 110 L CA -0.942 53.765 54.840 -0.221 0.000 0.822 110 L CB 1.584 43.292 42.059 -0.585 0.000 1.285 110 L HN 0.624 nan 8.230 nan 0.000 0.409 111 Y N 4.006 124.266 120.300 -0.066 0.000 2.345 111 Y HA 0.628 5.178 4.550 0.001 0.000 0.331 111 Y C -0.277 175.662 175.900 0.066 0.000 0.959 111 Y CA -0.543 57.611 58.100 0.091 0.000 1.204 111 Y CB 1.326 39.817 38.460 0.050 0.000 1.135 111 Y HN 0.298 nan 8.280 nan 0.000 0.477 112 L N 2.578 123.900 121.223 0.165 0.000 2.341 112 L HA 0.741 5.082 4.340 0.001 0.000 0.267 112 L C -0.379 176.433 176.870 -0.098 0.000 1.009 112 L CA -0.848 53.918 54.840 -0.124 0.000 0.819 112 L CB 2.498 44.250 42.059 -0.511 0.000 1.323 112 L HN 0.430 nan 8.230 nan 0.000 0.425 113 T N 0.377 114.808 114.554 -0.205 0.000 2.833 113 T HA 0.374 4.725 4.350 0.001 0.000 0.297 113 T C -0.632 173.832 174.700 -0.393 0.000 1.015 113 T CA -0.554 61.423 62.100 -0.204 0.000 0.963 113 T CB 0.242 69.066 68.868 -0.074 0.000 0.955 113 T HN 0.311 nan 8.240 nan 0.000 0.449 114 H N 3.502 122.491 119.070 -0.134 0.000 2.604 114 H HA 0.421 4.978 4.556 0.001 0.000 0.306 114 H C -0.123 175.095 175.328 -0.184 0.000 1.075 114 H CA -0.325 55.648 56.048 -0.126 0.000 1.357 114 H CB 0.929 30.651 29.762 -0.067 0.000 1.426 114 H HN 0.480 nan 8.280 nan 0.000 0.470 115 I N 2.837 123.311 120.570 -0.160 0.000 2.404 115 I HA 0.045 4.215 4.170 0.001 0.000 0.293 115 I C 0.347 176.377 176.117 -0.146 0.000 0.992 115 I CA -0.640 60.487 61.300 -0.288 0.000 1.149 115 I CB 1.661 39.191 38.000 -0.783 0.000 1.315 115 I HN 0.402 nan 8.210 nan 0.000 0.446 116 D N 7.191 127.559 120.400 -0.053 0.000 2.688 116 D HA 0.342 4.982 4.640 0.001 0.000 0.228 116 D C -0.186 176.182 176.300 0.112 0.000 1.116 116 D CA 0.234 54.265 54.000 0.052 0.000 1.023 116 D CB 0.532 41.394 40.800 0.104 0.000 1.100 116 D HN 0.536 nan 8.370 nan 0.000 0.487 117 A N 1.574 124.410 122.820 0.026 0.000 2.398 117 A HA 0.342 4.662 4.320 0.001 0.000 0.301 117 A C -0.166 177.482 177.584 0.107 0.000 1.041 117 A CA -0.825 51.257 52.037 0.074 0.000 0.711 117 A CB 1.744 20.678 19.000 -0.110 0.000 1.240 117 A HN 0.090 nan 8.150 nan 0.000 0.420 118 E N 1.624 121.900 120.200 0.126 0.000 2.130 118 E HA 0.453 4.804 4.350 0.001 0.000 0.284 118 E C -0.983 175.680 176.600 0.104 0.000 1.018 118 E CA -0.274 56.189 56.400 0.105 0.000 0.817 118 E CB 1.622 31.375 29.700 0.090 0.000 1.078 118 E HN 0.327 nan 8.360 nan 0.000 0.396 119 V N 3.186 123.157 119.914 0.095 0.000 2.709 119 V HA 0.127 4.247 4.120 0.001 0.000 0.308 119 V C -0.290 175.830 176.094 0.042 0.000 1.062 119 V CA -1.010 61.331 62.300 0.067 0.000 0.901 119 V CB 2.156 34.026 31.823 0.079 0.000 1.003 119 V HN 0.593 nan 8.190 nan 0.000 0.425 120 E N 2.903 123.117 120.200 0.023 0.000 2.223 120 E HA 0.597 4.947 4.350 0.001 0.000 0.282 120 E C 0.182 176.777 176.600 -0.008 0.000 1.046 120 E CA -0.176 56.236 56.400 0.019 0.000 0.857 120 E CB 1.518 31.229 29.700 0.018 0.000 1.055 120 E HN 0.849 nan 8.360 nan 0.000 0.409 121 G N 1.984 110.772 108.800 -0.021 0.000 2.690 121 G HA2 0.121 4.081 3.960 0.001 0.000 0.291 121 G HA3 0.121 4.081 3.960 0.001 0.000 0.291 121 G C -0.309 174.552 174.900 -0.065 0.000 1.403 121 G CA -0.504 44.556 45.100 -0.066 0.000 0.864 121 G HN 0.375 nan 8.290 nan 0.000 0.480 122 D N -0.301 120.069 120.400 -0.051 0.000 2.183 122 D HA 0.038 4.679 4.640 0.001 0.000 0.205 122 D C 1.011 177.328 176.300 0.028 0.000 0.962 122 D CA 1.204 55.210 54.000 0.009 0.000 0.849 122 D CB 0.365 41.179 40.800 0.023 0.000 0.978 122 D HN 0.342 nan 8.370 nan 0.000 0.488 123 T N 0.726 115.245 114.554 -0.059 0.000 2.922 123 T HA 0.327 4.677 4.350 0.001 0.000 0.285 123 T C 0.001 174.566 174.700 -0.225 0.000 1.005 123 T CA -0.333 61.764 62.100 -0.006 0.000 1.061 123 T CB 1.687 70.575 68.868 0.033 0.000 1.007 123 T HN 0.043 nan 8.240 nan 0.000 0.502 124 H N 0.214 119.366 119.070 0.137 0.000 2.851 124 H HA 0.313 4.870 4.556 0.001 0.000 0.372 124 H C -0.862 174.603 175.328 0.230 0.000 1.158 124 H CA -0.732 55.425 56.048 0.181 0.000 1.159 124 H CB 1.695 31.540 29.762 0.140 0.000 1.757 124 H HN 0.518 nan 8.280 nan 0.000 0.546 125 F N 3.857 123.944 119.950 0.229 0.000 2.518 125 F HA 0.148 4.676 4.527 0.001 0.000 0.359 125 F C -1.886 174.032 175.800 0.196 0.000 1.118 125 F CA -1.614 56.484 58.000 0.163 0.000 1.287 125 F CB 0.529 39.571 39.000 0.070 0.000 1.132 125 F HN 0.290 nan 8.300 nan 0.000 0.587 126 P HA -0.108 nan 4.420 nan 0.000 0.265 126 P C -0.783 176.581 177.300 0.108 0.000 1.187 126 P CA 0.180 63.202 63.100 -0.129 0.000 0.766 126 P CB 0.354 31.893 31.700 -0.269 0.000 0.820 127 D N 2.770 123.241 120.400 0.119 0.000 2.401 127 D HA -0.008 4.633 4.640 0.001 0.000 0.254 127 D C -0.706 175.719 176.300 0.208 0.000 1.192 127 D CA 0.077 54.156 54.000 0.132 0.000 0.885 127 D CB 0.087 40.915 40.800 0.048 0.000 1.147 127 D HN 0.250 nan 8.370 nan 0.000 0.478 128 Y N 0.167 120.556 120.300 0.148 0.000 2.352 128 Y HA 0.376 4.926 4.550 0.001 0.000 0.339 128 Y C -0.062 175.961 175.900 0.204 0.000 0.992 128 Y CA -1.404 56.802 58.100 0.176 0.000 1.100 128 Y CB 0.758 39.218 38.460 -0.000 0.000 1.192 128 Y HN 0.063 nan 8.280 nan 0.000 0.458 129 E N 4.982 125.381 120.200 0.331 0.000 1.865 129 E HA 0.258 4.608 4.350 0.001 0.000 0.269 129 E C -1.338 175.463 176.600 0.334 0.000 1.177 129 E CA -0.730 55.794 56.400 0.206 0.000 0.932 129 E CB 0.510 30.312 29.700 0.169 0.000 1.066 129 E HN 0.913 nan 8.360 nan 0.000 0.405 130 P HA -0.252 nan 4.420 nan 0.000 0.224 130 P C 0.724 178.190 177.300 0.277 0.000 1.138 130 P CA 2.167 65.443 63.100 0.292 0.000 0.780 130 P CB -0.594 nan 31.700 nan 0.000 0.755 131 D N -1.835 118.691 120.400 0.209 0.000 2.354 131 D HA 0.012 4.653 4.640 0.001 0.000 0.209 131 D C 1.320 177.689 176.300 0.115 0.000 1.015 131 D CA 0.780 54.862 54.000 0.137 0.000 0.867 131 D CB -0.265 40.586 40.800 0.085 0.000 0.933 131 D HN 0.296 nan 8.370 nan 0.000 0.520 132 D N -1.599 118.891 120.400 0.149 0.000 2.369 132 D HA 0.206 4.846 4.640 0.001 0.000 0.211 132 D C -0.691 175.456 176.300 -0.255 0.000 1.077 132 D CA -0.146 53.814 54.000 -0.067 0.000 0.842 132 D CB 0.164 40.872 40.800 -0.154 0.000 0.947 132 D HN 0.620 nan 8.370 nan 0.000 0.509 133 W N 0.864 122.233 121.300 0.116 0.000 2.936 133 W HA 0.336 4.997 4.660 0.001 0.000 0.338 133 W C -0.100 176.476 176.519 0.095 0.000 1.121 133 W CA -0.989 56.424 57.345 0.113 0.000 1.209 133 W CB 1.587 31.152 29.460 0.176 0.000 1.420 133 W HN -0.355 nan 8.180 nan 0.000 0.516 134 E N 1.482 121.865 120.200 0.305 0.000 2.166 134 E HA 0.371 4.722 4.350 0.001 0.000 0.275 134 E C -0.654 176.074 176.600 0.213 0.000 0.941 134 E CA -0.498 56.023 56.400 0.202 0.000 0.784 134 E CB 1.561 31.335 29.700 0.124 0.000 1.115 134 E HN 0.236 nan 8.360 nan 0.000 0.399 135 S N 3.629 119.436 115.700 0.178 0.000 2.448 135 S HA 0.125 4.595 4.470 0.001 0.000 0.279 135 S C 0.411 175.097 174.600 0.142 0.000 1.195 135 S CA -0.568 57.729 58.200 0.162 0.000 1.051 135 S CB 0.898 64.180 63.200 0.137 0.000 0.948 135 S HN 0.475 nan 8.310 nan 0.000 0.493 136 V N 5.825 125.836 119.914 0.162 0.000 3.660 136 V HA 0.400 4.520 4.120 0.001 0.000 0.276 136 V C -0.157 176.095 176.094 0.263 0.000 1.317 136 V CA 0.227 62.628 62.300 0.169 0.000 1.097 136 V CB -0.767 31.140 31.823 0.139 0.000 0.863 136 V HN 0.835 nan 8.190 nan 0.000 0.438 137 F N -0.102 119.900 119.950 0.087 0.000 2.654 137 F HA 0.621 5.148 4.527 0.001 0.000 0.314 137 F C -0.850 175.022 175.800 0.119 0.000 1.116 137 F CA -0.299 57.765 58.000 0.107 0.000 1.017 137 F CB 1.632 40.717 39.000 0.141 0.000 1.285 137 F HN -0.231 nan 8.300 nan 0.000 0.448 138 S N 4.914 120.228 115.700 -0.643 0.000 2.603 138 S HA 0.558 5.029 4.470 0.001 0.000 0.274 138 S C -1.984 172.237 174.600 -0.631 0.000 1.168 138 S CA -0.397 57.537 58.200 -0.444 0.000 0.963 138 S CB 1.638 64.746 63.200 -0.153 0.000 1.078 138 S HN 0.961 nan 8.310 nan 0.000 0.477 139 E N 4.171 124.104 120.200 -0.445 0.000 2.281 139 E HA 0.435 4.785 4.350 0.001 0.000 0.266 139 E C -1.771 174.691 176.600 -0.231 0.000 0.893 139 E CA -0.691 55.516 56.400 -0.323 0.000 0.798 139 E CB 1.074 30.643 29.700 -0.218 0.000 1.245 139 E HN 0.594 nan 8.360 nan 0.000 0.410 140 F N 4.723 124.414 119.950 -0.431 0.000 2.385 140 F HA 0.440 4.967 4.527 0.001 0.000 0.336 140 F C -0.685 174.675 175.800 -0.733 0.000 1.100 140 F CA -0.102 57.610 58.000 -0.481 0.000 1.116 140 F CB 0.821 39.618 39.000 -0.339 0.000 1.166 140 F HN 0.481 nan 8.300 nan 0.000 0.511 141 H N 4.089 122.195 119.070 -1.605 0.000 2.771 141 H HA 0.232 4.789 4.556 0.001 0.000 0.361 141 H C -0.983 173.466 175.328 -1.465 0.000 1.108 141 H CA -0.871 54.392 56.048 -1.309 0.000 1.201 141 H CB 1.893 30.759 29.762 -1.494 0.000 1.681 141 H HN 0.579 nan 8.280 nan 0.000 0.534 142 D N 0.788 120.845 120.400 -0.572 0.000 2.354 142 D HA 0.319 4.959 4.640 0.001 0.000 0.247 142 D C 0.326 176.514 176.300 -0.188 0.000 1.138 142 D CA -0.367 53.451 54.000 -0.303 0.000 0.958 142 D CB 1.533 42.310 40.800 -0.039 0.000 1.144 142 D HN 0.595 nan 8.370 nan 0.000 0.458 143 A N 1.005 123.779 122.820 -0.075 0.000 2.425 143 A HA 0.390 4.710 4.320 0.001 0.000 0.242 143 A C 0.037 177.628 177.584 0.013 0.000 1.077 143 A CA -0.022 52.019 52.037 0.007 0.000 0.781 143 A CB 0.327 19.316 19.000 -0.017 0.000 1.020 143 A HN 0.664 nan 8.150 nan 0.000 0.494 144 D N -1.348 119.072 120.400 0.033 0.000 2.895 144 D HA 0.496 5.137 4.640 0.001 0.000 0.320 144 D C 0.588 176.901 176.300 0.022 0.000 1.249 144 D CA 0.102 54.118 54.000 0.027 0.000 0.997 144 D CB 0.468 41.292 40.800 0.041 0.000 1.430 144 D HN 0.504 nan 8.370 nan 0.000 0.558 145 A N -1.110 121.723 122.820 0.021 0.000 2.070 145 A HA -0.119 4.202 4.320 0.001 0.000 0.220 145 A C 1.783 179.378 177.584 0.020 0.000 1.159 145 A CA 1.710 53.757 52.037 0.017 0.000 0.656 145 A CB -0.620 18.390 19.000 0.015 0.000 0.800 145 A HN 0.383 nan 8.150 nan 0.000 0.453 146 Q N -0.541 119.275 119.800 0.026 0.000 2.378 146 Q HA 0.194 4.535 4.340 0.001 0.000 0.229 146 Q C -0.353 175.661 176.000 0.023 0.000 0.882 146 Q CA 0.273 56.089 55.803 0.023 0.000 0.936 146 Q CB 0.501 29.253 28.738 0.022 0.000 1.092 146 Q HN 0.535 nan 8.270 nan 0.000 0.535 147 N N -0.158 118.561 118.700 0.032 0.000 2.446 147 N HA 0.088 4.829 4.740 0.001 0.000 0.265 147 N C 0.180 175.723 175.510 0.055 0.000 0.975 147 N CA 0.156 53.225 53.050 0.031 0.000 0.928 147 N CB 1.889 40.411 38.487 0.059 0.000 1.160 147 N HN 0.106 nan 8.380 nan 0.000 0.495 148 S N 1.352 117.107 115.700 0.092 0.000 2.419 148 S HA -0.081 4.390 4.470 0.001 0.000 0.233 148 S C 0.342 174.843 174.600 -0.165 0.000 1.016 148 S CA 1.008 59.229 58.200 0.034 0.000 0.974 148 S CB -0.135 63.162 63.200 0.160 0.000 0.786 148 S HN 0.625 nan 8.310 nan 0.000 0.492 149 H N -0.385 118.697 119.070 0.020 0.000 2.949 149 H HA 0.659 5.216 4.556 0.001 0.000 0.356 149 H C -0.706 174.633 175.328 0.017 0.000 1.212 149 H CA -0.728 55.323 56.048 0.004 0.000 1.136 149 H CB 1.312 31.048 29.762 -0.044 0.000 1.869 149 H HN 0.021 nan 8.280 nan 0.000 0.556 150 S N 0.603 116.355 115.700 0.087 0.000 2.580 150 S HA 0.382 4.853 4.470 0.001 0.000 0.274 150 S C -1.247 173.253 174.600 -0.167 0.000 1.329 150 S CA -0.386 57.718 58.200 -0.159 0.000 1.036 150 S CB -0.064 63.085 63.200 -0.085 0.000 0.919 150 S HN 0.478 nan 8.310 nan 0.000 0.515 151 Y N -0.981 118.982 120.300 -0.561 0.000 2.597 151 Y HA 0.720 5.271 4.550 0.001 0.000 0.340 151 Y C -0.729 174.773 175.900 -0.664 0.000 1.097 151 Y CA -1.630 56.136 58.100 -0.556 0.000 1.037 151 Y CB 0.540 38.620 38.460 -0.634 0.000 1.305 151 Y HN 0.584 nan 8.280 nan 0.000 0.463 152 C N 3.916 122.983 119.300 -0.389 0.000 2.432 152 C HA 0.736 5.196 4.460 0.001 0.000 0.334 152 C C -1.185 173.658 174.990 -0.245 0.000 1.155 152 C CA -0.854 57.977 59.018 -0.311 0.000 1.335 152 C CB -1.131 26.625 27.740 0.027 0.000 1.964 152 C HN 0.658 nan 8.230 nan 0.000 0.444 153 F N 3.766 123.611 119.950 -0.174 0.000 2.429 153 F HA 0.564 5.091 4.527 0.001 0.000 0.348 153 F C 0.589 176.349 175.800 -0.066 0.000 1.109 153 F CA 0.250 58.017 58.000 -0.388 0.000 1.232 153 F CB 0.673 39.172 39.000 -0.835 0.000 1.157 153 F HN 0.665 nan 8.300 nan 0.000 0.564 154 E N 2.990 123.368 120.200 0.298 0.000 2.335 154 E HA 0.543 4.893 4.350 0.001 0.000 0.280 154 E C -1.860 174.962 176.600 0.371 0.000 0.918 154 E CA -0.527 56.078 56.400 0.341 0.000 0.765 154 E CB 1.646 31.512 29.700 0.277 0.000 1.218 154 E HN 0.557 nan 8.360 nan 0.000 0.425 155 I N 4.641 125.431 120.570 0.366 0.000 2.433 155 I HA 0.401 4.571 4.170 0.001 0.000 0.292 155 I C -0.893 175.279 176.117 0.091 0.000 1.001 155 I CA -0.949 60.432 61.300 0.135 0.000 1.119 155 I CB 1.334 39.361 38.000 0.045 0.000 1.289 155 I HN 0.405 nan 8.210 nan 0.000 0.438 156 L N 5.927 127.151 121.223 0.002 0.000 2.362 156 L HA 0.513 4.854 4.340 0.001 0.000 0.271 156 L C -0.426 176.591 176.870 0.245 0.000 1.002 156 L CA -0.421 54.492 54.840 0.120 0.000 0.818 156 L CB 1.976 44.044 42.059 0.015 0.000 1.298 156 L HN 0.501 nan 8.230 nan 0.000 0.420 157 E N 1.771 122.183 120.200 0.353 0.000 2.187 157 E HA 0.365 4.715 4.350 0.001 0.000 0.268 157 E C -0.949 175.805 176.600 0.256 0.000 0.896 157 E CA -0.933 55.648 56.400 0.301 0.000 0.766 157 E CB 2.319 32.095 29.700 0.127 0.000 1.142 157 E HN 0.367 nan 8.360 nan 0.000 0.408 158 R N 2.290 122.743 120.500 -0.078 0.000 2.347 158 R HA 0.164 4.505 4.340 0.001 0.000 0.304 158 R C 0.052 176.140 176.300 -0.354 0.000 1.072 158 R CA -0.300 55.334 56.100 -0.776 0.000 0.980 158 R CB 0.480 30.014 30.300 -1.278 0.000 0.986 158 R HN 0.377 nan 8.270 nan 0.000 0.448 159 R N 0.000 120.309 120.500 -0.318 0.000 2.786 159 R HA 0.000 4.341 4.340 0.001 0.000 0.208 159 R CA 0.000 55.998 56.100 -0.169 0.000 0.921 159 R CB 0.000 30.248 30.300 -0.086 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535