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 1jom_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 0.000 176.338 176.300 0.063 0.000 1.140 1 M CA 0.000 55.331 55.300 0.053 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 I N 3.099 123.729 120.570 0.099 0.000 2.342 2 I HA 0.412 4.584 4.170 0.004 0.000 0.291 2 I C -0.063 176.144 176.117 0.151 0.000 1.010 2 I CA -0.107 61.262 61.300 0.116 0.000 1.308 2 I CB 1.399 39.513 38.000 0.191 0.000 1.400 2 I HN 0.624 nan 8.210 nan 0.000 0.488 3 S N 6.308 122.085 115.700 0.129 0.000 2.526 3 S HA 0.672 5.144 4.470 0.004 0.000 0.293 3 S C -0.605 174.105 174.600 0.183 0.000 1.092 3 S CA -0.561 57.762 58.200 0.204 0.000 0.980 3 S CB 2.243 65.623 63.200 0.299 0.000 1.048 3 S HN 0.239 nan 8.310 nan 0.000 0.483 4 L N 2.573 123.941 121.223 0.242 0.000 2.331 4 L HA 0.650 4.992 4.340 0.004 0.000 0.275 4 L C -0.400 176.616 176.870 0.243 0.000 1.022 4 L CA -0.469 54.531 54.840 0.267 0.000 0.812 4 L CB 1.301 43.530 42.059 0.282 0.000 1.257 4 L HN 0.690 nan 8.230 nan 0.000 0.435 5 I N 2.064 122.786 120.570 0.253 0.000 2.499 5 I HA 0.809 4.982 4.170 0.004 0.000 0.288 5 I C -1.085 175.187 176.117 0.259 0.000 1.048 5 I CA -0.116 61.301 61.300 0.195 0.000 1.062 5 I CB 1.447 39.445 38.000 -0.004 0.000 1.238 5 I HN 0.711 nan 8.210 nan 0.000 0.426 6 A N 5.345 128.216 122.820 0.085 0.000 2.609 6 A HA 0.921 5.244 4.320 0.004 0.000 0.291 6 A C -1.683 175.885 177.584 -0.027 0.000 1.096 6 A CA -0.452 51.601 52.037 0.027 0.000 0.684 6 A CB 1.672 20.365 19.000 -0.512 0.000 1.282 6 A HN 0.958 nan 8.150 nan 0.000 0.412 7 A N 1.077 123.923 122.820 0.044 0.000 2.291 7 A HA 0.693 5.015 4.320 0.004 0.000 0.311 7 A C -0.880 176.707 177.584 0.005 0.000 1.224 7 A CA -0.328 51.709 52.037 0.000 0.000 0.821 7 A CB 0.180 19.238 19.000 0.098 0.000 1.172 7 A HN 0.829 nan 8.150 nan 0.000 0.494 8 L N 2.542 123.691 121.223 -0.124 0.000 2.307 8 L HA 0.698 5.041 4.340 0.004 0.000 0.284 8 L C 0.746 177.625 176.870 0.014 0.000 1.023 8 L CA -0.582 54.248 54.840 -0.016 0.000 0.810 8 L CB 1.634 43.671 42.059 -0.038 0.000 1.231 8 L HN 0.776 nan 8.230 nan 0.000 0.423 9 A N 3.164 126.078 122.820 0.157 0.000 2.250 9 A HA 0.580 4.902 4.320 0.004 0.000 0.283 9 A C 0.190 177.858 177.584 0.139 0.000 1.206 9 A CA -0.470 51.675 52.037 0.180 0.000 0.840 9 A CB 0.496 19.681 19.000 0.308 0.000 1.220 9 A HN 0.414 nan 8.150 nan 0.000 0.505 10 V N 1.366 121.358 119.914 0.130 0.000 2.788 10 V HA 0.076 4.198 4.120 0.004 0.000 0.307 10 V C 0.250 176.427 176.094 0.138 0.000 1.069 10 V CA 1.385 63.755 62.300 0.116 0.000 1.173 10 V CB 0.081 31.962 31.823 0.097 0.000 0.925 10 V HN 0.982 nan 8.190 nan 0.000 0.492 11 D N 2.657 123.136 120.400 0.132 0.000 2.945 11 D HA -0.238 4.404 4.640 0.004 0.000 0.225 11 D C 1.208 177.658 176.300 0.250 0.000 1.158 11 D CA 1.160 55.254 54.000 0.157 0.000 0.805 11 D CB -0.849 40.035 40.800 0.140 0.000 1.098 11 D HN 1.066 nan 8.370 nan 0.000 0.426 12 R N -2.902 117.739 120.500 0.235 0.000 3.758 12 R HA -0.257 4.085 4.340 0.004 0.000 0.299 12 R C -0.815 175.665 176.300 0.300 0.000 1.182 12 R CA 0.880 57.151 56.100 0.285 0.000 0.809 12 R CB -2.413 28.083 30.300 0.327 0.000 1.249 12 R HN 0.200 nan 8.270 nan 0.000 0.497 13 V N 2.634 122.665 119.914 0.194 0.000 2.655 13 V HA 0.305 4.427 4.120 0.004 0.000 0.300 13 V C 1.207 177.353 176.094 0.086 0.000 1.044 13 V CA 0.616 62.902 62.300 -0.024 0.000 1.095 13 V CB 0.933 32.739 31.823 -0.028 0.000 0.952 13 V HN 0.375 nan 8.190 nan 0.000 0.485 14 I N 1.613 122.218 120.570 0.059 0.000 3.002 14 I HA 1.083 5.255 4.170 0.004 0.000 0.310 14 I C 0.077 176.246 176.117 0.087 0.000 1.087 14 I CA -0.586 60.809 61.300 0.159 0.000 1.017 14 I CB 2.477 40.648 38.000 0.286 0.000 1.226 14 I HN 0.700 nan 8.210 nan 0.000 0.443 15 G N 3.418 112.272 108.800 0.090 0.000 2.554 15 G HA2 0.418 4.381 3.960 0.004 0.000 0.306 15 G HA3 0.418 4.381 3.960 0.004 0.000 0.306 15 G C -1.282 173.619 174.900 0.003 0.000 1.320 15 G CA -0.995 44.109 45.100 0.008 0.000 0.800 15 G HN 0.439 nan 8.290 nan 0.000 0.481 16 M N 1.570 121.139 119.600 -0.052 0.000 2.185 16 M HA 0.251 4.733 4.480 0.004 0.000 0.357 16 M C 1.415 177.641 176.300 -0.123 0.000 1.260 16 M CA -0.537 54.727 55.300 -0.060 0.000 1.124 16 M CB 1.254 33.816 32.600 -0.062 0.000 1.600 16 M HN 0.869 nan 8.290 nan 0.000 0.467 17 E N 3.617 123.758 120.200 -0.097 0.000 2.114 17 E HA -0.257 4.095 4.350 0.004 0.000 0.199 17 E C 1.015 177.501 176.600 -0.191 0.000 1.008 17 E CA 2.190 58.516 56.400 -0.123 0.000 0.810 17 E CB -0.155 29.489 29.700 -0.093 0.000 0.739 17 E HN 0.880 nan 8.360 nan 0.000 0.456 18 N N -0.922 117.687 118.700 -0.153 0.000 2.571 18 N HA 0.032 4.774 4.740 0.004 0.000 0.189 18 N C 1.141 176.546 175.510 -0.175 0.000 1.154 18 N CA 0.621 53.581 53.050 -0.150 0.000 0.907 18 N CB 0.155 38.573 38.487 -0.115 0.000 0.977 18 N HN 0.090 nan 8.380 nan 0.000 0.449 19 A N 0.004 122.695 122.820 -0.215 0.000 2.508 19 A HA 0.316 4.639 4.320 0.004 0.000 0.250 19 A C 0.533 177.921 177.584 -0.327 0.000 1.208 19 A CA -0.450 51.457 52.037 -0.217 0.000 0.960 19 A CB 0.255 19.159 19.000 -0.160 0.000 1.099 19 A HN 0.146 nan 8.150 nan 0.000 0.542 20 M N 0.588 119.873 119.600 -0.526 0.000 2.247 20 M HA 0.264 4.746 4.480 0.004 0.000 0.326 20 M C -1.906 173.950 176.300 -0.740 0.000 1.134 20 M CA -2.248 52.530 55.300 -0.870 0.000 1.136 20 M CB -0.107 31.474 32.600 -1.698 0.000 1.454 20 M HN -0.053 nan 8.290 nan 0.000 0.467 21 P HA 0.096 nan 4.420 nan 0.000 0.255 21 P C -1.111 176.097 177.300 -0.152 0.000 1.357 21 P CA 0.266 63.200 63.100 -0.277 0.000 0.839 21 P CB -0.457 31.170 31.700 -0.122 0.000 1.356 22 W N -0.668 120.543 121.300 -0.149 0.000 2.820 22 W HA 0.694 5.357 4.660 0.004 0.000 0.350 22 W C -1.086 175.403 176.519 -0.049 0.000 1.116 22 W CA -1.480 55.784 57.345 -0.135 0.000 1.146 22 W CB 0.012 29.286 29.460 -0.309 0.000 1.433 22 W HN -0.304 nan 8.180 nan 0.000 0.561 23 N N 1.358 120.267 118.700 0.349 0.000 2.577 23 N HA 0.431 5.173 4.740 0.004 0.000 0.275 23 N C -1.965 173.641 175.510 0.159 0.000 1.091 23 N CA -0.389 52.782 53.050 0.202 0.000 0.843 23 N CB 0.683 39.234 38.487 0.108 0.000 1.295 23 N HN 0.609 nan 8.380 nan 0.000 0.530 24 L N 5.051 126.350 121.223 0.126 0.000 2.470 24 L HA 0.469 4.811 4.340 0.004 0.000 0.253 24 L C -1.546 175.282 176.870 -0.070 0.000 1.163 24 L CA -1.488 53.306 54.840 -0.077 0.000 0.932 24 L CB 1.815 43.687 42.059 -0.312 0.000 1.213 24 L HN 0.376 nan 8.230 nan 0.000 0.485 25 P HA -0.174 nan 4.420 nan 0.000 0.220 25 P C 1.442 178.742 177.300 0.000 0.000 1.148 25 P CA 1.096 64.194 63.100 -0.003 0.000 0.803 25 P CB 0.447 32.153 31.700 0.009 0.000 0.782 26 A N 0.300 123.087 122.820 -0.054 0.000 1.972 26 A HA -0.214 4.108 4.320 0.004 0.000 0.219 26 A C 2.185 179.858 177.584 0.149 0.000 1.169 26 A CA 2.108 54.158 52.037 0.023 0.000 0.635 26 A CB -1.526 17.473 19.000 -0.001 0.000 0.810 26 A HN 0.170 nan 8.150 nan 0.000 0.446 27 D N -0.211 120.188 120.400 -0.003 0.000 2.149 27 D HA -0.074 4.568 4.640 0.004 0.000 0.201 27 D C 1.769 178.224 176.300 0.258 0.000 0.972 27 D CA 0.932 55.056 54.000 0.207 0.000 0.835 27 D CB -0.191 40.595 40.800 -0.024 0.000 0.966 27 D HN 0.412 nan 8.370 nan 0.000 0.476 28 L N -0.112 121.191 121.223 0.133 0.000 2.201 28 L HA 0.001 4.343 4.340 0.004 0.000 0.212 28 L C 2.483 179.458 176.870 0.174 0.000 1.105 28 L CA 0.906 55.823 54.840 0.127 0.000 0.775 28 L CB -0.452 41.632 42.059 0.040 0.000 0.913 28 L HN 0.088 nan 8.230 nan 0.000 0.440 29 A N -0.099 122.806 122.820 0.142 0.000 1.929 29 A HA -0.227 4.096 4.320 0.004 0.000 0.216 29 A C 2.146 179.786 177.584 0.093 0.000 1.176 29 A CA 0.952 53.052 52.037 0.105 0.000 0.628 29 A CB -0.812 18.244 19.000 0.093 0.000 0.816 29 A HN 0.687 nan 8.150 nan 0.000 0.444 30 W N -0.097 121.139 121.300 -0.107 0.000 2.358 30 W HA -0.225 4.437 4.660 0.003 0.000 0.303 30 W C 1.763 178.181 176.519 -0.168 0.000 1.208 30 W CA 1.667 58.840 57.345 -0.286 0.000 1.274 30 W CB -0.627 28.388 29.460 -0.741 0.000 1.138 30 W HN 0.383 nan 8.180 nan 0.000 0.515 31 F N 2.346 122.216 119.950 -0.134 0.000 2.134 31 F HA -0.175 4.355 4.527 0.004 0.000 0.299 31 F C 2.698 178.338 175.800 -0.267 0.000 1.097 31 F CA 2.981 60.847 58.000 -0.223 0.000 1.264 31 F CB -0.687 38.302 39.000 -0.018 0.000 1.001 31 F HN -0.187 nan 8.300 nan 0.000 0.479 32 K N 0.707 121.135 120.400 0.047 0.000 2.026 32 K HA -0.252 4.070 4.320 0.004 0.000 0.208 32 K C 2.475 178.929 176.600 -0.243 0.000 1.048 32 K CA 1.671 57.923 56.287 -0.059 0.000 0.929 32 K CB -0.409 32.120 32.500 0.048 0.000 0.713 32 K HN 0.352 nan 8.250 nan 0.000 0.439 33 R N 0.404 120.757 120.500 -0.245 0.000 2.105 33 R HA -0.123 4.219 4.340 0.004 0.000 0.239 33 R C 1.257 177.294 176.300 -0.437 0.000 1.135 33 R CA 1.982 57.908 56.100 -0.290 0.000 0.967 33 R CB -0.302 29.854 30.300 -0.240 0.000 0.861 33 R HN 0.274 nan 8.270 nan 0.000 0.442 34 N N -0.369 117.935 118.700 -0.660 0.000 2.353 34 N HA -0.034 4.708 4.740 0.004 0.000 0.185 34 N C 0.670 175.732 175.510 -0.746 0.000 1.098 34 N CA 1.380 53.947 53.050 -0.805 0.000 0.872 34 N CB 0.852 38.600 38.487 -1.232 0.000 0.970 34 N HN 0.518 nan 8.380 nan 0.000 0.467 35 T N -2.442 111.711 114.554 -0.668 0.000 2.959 35 T HA 0.195 4.548 4.350 0.004 0.000 0.254 35 T C 0.723 175.207 174.700 -0.360 0.000 1.003 35 T CA -0.370 61.381 62.100 -0.582 0.000 0.950 35 T CB 0.192 68.585 68.868 -0.792 0.000 1.090 35 T HN -0.105 nan 8.240 nan 0.000 0.503 36 L N 3.425 124.470 121.223 -0.298 0.000 2.578 36 L HA 0.113 4.456 4.340 0.004 0.000 0.279 36 L C 0.020 176.789 176.870 -0.168 0.000 1.227 36 L CA 1.389 56.113 54.840 -0.193 0.000 0.900 36 L CB -0.278 41.689 42.059 -0.154 0.000 1.144 36 L HN 0.333 nan 8.230 nan 0.000 0.496 37 D N 1.803 122.126 120.400 -0.129 0.000 3.041 37 D HA -0.193 4.449 4.640 0.004 0.000 0.220 37 D C -0.316 175.913 176.300 -0.119 0.000 1.157 37 D CA 0.997 54.932 54.000 -0.110 0.000 0.876 37 D CB -0.777 39.965 40.800 -0.096 0.000 1.107 37 D HN 0.609 nan 8.370 nan 0.000 0.422 38 K N -0.322 119.992 120.400 -0.144 0.000 2.443 38 K HA 0.549 4.871 4.320 0.004 0.000 0.251 38 K C -2.823 173.692 176.600 -0.142 0.000 0.972 38 K CA -1.777 54.423 56.287 -0.146 0.000 0.833 38 K CB 2.714 35.098 32.500 -0.193 0.000 1.317 38 K HN -0.238 nan 8.250 nan 0.000 0.441 39 P HA 0.088 nan 4.420 nan 0.000 0.279 39 P C -0.970 176.239 177.300 -0.151 0.000 1.239 39 P CA -0.601 62.424 63.100 -0.126 0.000 0.789 39 P CB 0.796 32.430 31.700 -0.110 0.000 0.933 40 V N 1.010 120.835 119.914 -0.147 0.000 2.604 40 V HA 0.631 4.753 4.120 0.004 0.000 0.305 40 V C -0.449 175.548 176.094 -0.162 0.000 1.043 40 V CA -0.803 61.407 62.300 -0.151 0.000 0.888 40 V CB 1.718 33.476 31.823 -0.108 0.000 0.995 40 V HN 0.297 nan 8.190 nan 0.000 0.429 41 I N 6.008 126.462 120.570 -0.193 0.000 2.433 41 I HA 0.686 4.858 4.170 0.004 0.000 0.292 41 I C -0.005 176.001 176.117 -0.185 0.000 1.001 41 I CA -0.527 60.642 61.300 -0.219 0.000 1.119 41 I CB 1.866 39.666 38.000 -0.334 0.000 1.289 41 I HN 0.878 nan 8.210 nan 0.000 0.438 42 M N 3.924 123.441 119.600 -0.139 0.000 2.618 42 M HA 0.785 5.267 4.480 0.004 0.000 0.281 42 M C -0.523 175.745 176.300 -0.054 0.000 1.267 42 M CA -0.688 54.559 55.300 -0.089 0.000 0.845 42 M CB 1.984 34.567 32.600 -0.029 0.000 1.732 42 M HN 0.473 nan 8.290 nan 0.000 0.461 43 G N 0.348 109.140 108.800 -0.014 0.000 2.557 43 G HA2 0.390 4.352 3.960 0.004 0.000 0.292 43 G HA3 0.390 4.352 3.960 0.004 0.000 0.292 43 G C 0.153 175.082 174.900 0.048 0.000 1.237 43 G CA -0.681 44.435 45.100 0.025 0.000 0.978 43 G HN 0.958 nan 8.290 nan 0.000 0.498 44 R N -1.259 119.253 120.500 0.020 0.000 2.081 44 R HA -0.115 4.228 4.340 0.004 0.000 0.235 44 R C 2.228 178.512 176.300 -0.027 0.000 1.131 44 R CA 1.810 57.927 56.100 0.029 0.000 0.960 44 R CB -0.332 29.958 30.300 -0.017 0.000 0.856 44 R HN 0.798 nan 8.270 nan 0.000 0.436 45 H N -1.530 117.620 119.070 0.133 0.000 2.389 45 H HA -0.032 4.526 4.556 0.004 0.000 0.299 45 H C 2.022 177.382 175.328 0.053 0.000 1.081 45 H CA 1.864 57.958 56.048 0.077 0.000 1.345 45 H CB 0.047 29.837 29.762 0.047 0.000 1.393 45 H HN 0.150 nan 8.280 nan 0.000 0.520 46 T N 0.602 115.254 114.554 0.163 0.000 2.777 46 T HA -0.203 4.149 4.350 0.004 0.000 0.266 46 T C 1.744 176.512 174.700 0.114 0.000 1.040 46 T CA 1.122 63.282 62.100 0.100 0.000 1.141 46 T CB -0.351 68.557 68.868 0.067 0.000 0.868 46 T HN 0.565 nan 8.240 nan 0.000 0.444 47 W N 2.041 123.314 121.300 -0.045 0.000 2.333 47 W HA -0.190 4.472 4.660 0.004 0.000 0.316 47 W C 1.871 178.376 176.519 -0.022 0.000 1.215 47 W CA 1.312 58.617 57.345 -0.067 0.000 1.278 47 W CB -0.174 29.215 29.460 -0.120 0.000 1.154 47 W HN 0.345 nan 8.180 nan 0.000 0.486 48 E N 0.174 120.208 120.200 -0.277 0.000 2.118 48 E HA -0.259 4.093 4.350 0.004 0.000 0.195 48 E C 2.411 178.834 176.600 -0.295 0.000 0.992 48 E CA 1.968 58.128 56.400 -0.400 0.000 0.804 48 E CB -0.330 29.315 29.700 -0.091 0.000 0.741 48 E HN 0.215 nan 8.360 nan 0.000 0.458 49 S N 0.201 115.811 115.700 -0.151 0.000 2.406 49 S HA -0.076 4.396 4.470 0.004 0.000 0.228 49 S C 1.924 176.428 174.600 -0.159 0.000 1.020 49 S CA 0.609 58.737 58.200 -0.121 0.000 0.965 49 S CB -0.115 63.053 63.200 -0.053 0.000 0.798 49 S HN 0.202 nan 8.310 nan 0.000 0.488 50 I N 0.749 121.210 120.570 -0.181 0.000 2.406 50 I HA 0.146 4.318 4.170 0.004 0.000 0.249 50 I C 2.403 178.368 176.117 -0.253 0.000 1.122 50 I CA 0.827 62.030 61.300 -0.162 0.000 1.431 50 I CB -0.600 37.359 38.000 -0.069 0.000 1.087 50 I HN 0.601 nan 8.210 nan 0.000 0.424 51 G N 1.141 109.653 108.800 -0.481 0.000 2.396 51 G HA2 -0.325 3.637 3.960 0.004 0.000 0.242 51 G HA3 -0.325 3.637 3.960 0.004 0.000 0.242 51 G C 0.633 175.250 174.900 -0.472 0.000 1.069 51 G CA 0.442 45.231 45.100 -0.518 0.000 0.633 51 G HN 0.408 nan 8.290 nan 0.000 0.517 52 R N 0.669 121.018 120.500 -0.252 0.000 2.740 52 R HA 0.583 4.925 4.340 0.004 0.000 0.273 52 R C -2.814 173.610 176.300 0.206 0.000 0.998 52 R CA -1.833 54.258 56.100 -0.014 0.000 0.900 52 R CB 1.946 32.242 30.300 -0.007 0.000 1.223 52 R HN 0.056 nan 8.270 nan 0.000 0.466 53 P HA 0.064 nan 4.420 nan 0.000 0.268 53 P C -0.740 176.643 177.300 0.139 0.000 1.205 53 P CA 0.024 63.285 63.100 0.269 0.000 0.771 53 P CB 0.435 32.213 31.700 0.130 0.000 0.858 54 L N 5.319 126.610 121.223 0.115 0.000 2.361 54 L HA 0.230 4.573 4.340 0.004 0.000 0.278 54 L C -1.766 175.129 176.870 0.042 0.000 1.113 54 L CA -1.907 52.983 54.840 0.083 0.000 0.849 54 L CB 0.217 42.340 42.059 0.107 0.000 1.155 54 L HN 0.225 nan 8.230 nan 0.000 0.452 55 P HA 0.050 nan 4.420 nan 0.000 0.269 55 P C 0.744 178.038 177.300 -0.010 0.000 1.209 55 P CA 0.297 63.403 63.100 0.010 0.000 0.776 55 P CB 0.935 32.641 31.700 0.010 0.000 0.876 56 G N 1.268 110.055 108.800 -0.022 0.000 2.148 56 G HA2 -0.218 3.744 3.960 0.004 0.000 0.254 56 G HA3 -0.218 3.744 3.960 0.004 0.000 0.254 56 G C 0.018 174.882 174.900 -0.058 0.000 0.981 56 G CA 0.041 45.117 45.100 -0.040 0.000 0.670 56 G HN 0.892 nan 8.290 nan 0.000 0.528 57 R N -0.974 119.492 120.500 -0.057 0.000 2.698 57 R HA 0.643 4.985 4.340 0.004 0.000 0.275 57 R C -0.640 175.612 176.300 -0.080 0.000 1.001 57 R CA -1.162 54.890 56.100 -0.080 0.000 0.896 57 R CB 1.422 31.664 30.300 -0.097 0.000 1.218 57 R HN 0.120 nan 8.270 nan 0.000 0.462 58 K N 2.293 122.637 120.400 -0.094 0.000 2.378 58 K HA 0.115 4.437 4.320 0.004 0.000 0.288 58 K C -0.674 175.846 176.600 -0.134 0.000 1.057 58 K CA -0.026 56.198 56.287 -0.105 0.000 0.971 58 K CB 0.426 32.867 32.500 -0.099 0.000 0.975 58 K HN 0.543 nan 8.250 nan 0.000 0.475 59 N N 5.500 124.101 118.700 -0.165 0.000 2.419 59 N HA 0.230 4.972 4.740 0.004 0.000 0.264 59 N C -0.733 174.579 175.510 -0.330 0.000 1.031 59 N CA -0.318 52.596 53.050 -0.226 0.000 0.951 59 N CB 1.124 39.470 38.487 -0.236 0.000 1.101 59 N HN 0.369 nan 8.380 nan 0.000 0.488 60 I N 3.623 124.010 120.570 -0.305 0.000 2.406 60 I HA 0.370 4.542 4.170 0.004 0.000 0.290 60 I C -0.412 175.486 176.117 -0.366 0.000 0.999 60 I CA -0.711 60.397 61.300 -0.321 0.000 1.124 60 I CB 1.617 39.501 38.000 -0.195 0.000 1.289 60 I HN 0.272 nan 8.210 nan 0.000 0.441 61 I N 6.816 127.078 120.570 -0.514 0.000 2.362 61 I HA 0.293 4.465 4.170 0.004 0.000 0.289 61 I C -0.456 175.549 176.117 -0.187 0.000 0.994 61 I CA -0.837 60.176 61.300 -0.478 0.000 1.158 61 I CB 1.564 38.947 38.000 -1.030 0.000 1.315 61 I HN 0.356 nan 8.210 nan 0.000 0.451 62 L N 6.222 127.413 121.223 -0.054 0.000 2.261 62 L HA 0.548 4.891 4.340 0.004 0.000 0.289 62 L C -0.048 176.880 176.870 0.097 0.000 1.059 62 L CA 0.717 55.591 54.840 0.057 0.000 0.816 62 L CB 0.807 42.934 42.059 0.113 0.000 1.191 62 L HN 0.699 nan 8.230 nan 0.000 0.431 63 S N 1.766 117.552 115.700 0.143 0.000 2.535 63 S HA 0.374 4.846 4.470 0.004 0.000 0.272 63 S C 0.633 175.297 174.600 0.107 0.000 1.149 63 S CA -0.018 58.272 58.200 0.149 0.000 0.888 63 S CB 1.421 64.781 63.200 0.267 0.000 1.110 63 S HN 0.801 nan 8.310 nan 0.000 0.463 64 S N 2.954 118.694 115.700 0.067 0.000 2.522 64 S HA 0.147 4.620 4.470 0.004 0.000 0.227 64 S C 0.530 175.141 174.600 0.019 0.000 0.986 64 S CA 0.052 58.276 58.200 0.041 0.000 0.929 64 S CB -0.243 62.976 63.200 0.031 0.000 0.769 64 S HN 0.730 nan 8.310 nan 0.000 0.529 65 Q N 1.856 121.663 119.800 0.013 0.000 2.221 65 Q HA 0.448 4.790 4.340 0.004 0.000 0.242 65 Q C -2.676 173.254 176.000 -0.117 0.000 0.940 65 Q CA -2.378 53.399 55.803 -0.042 0.000 0.896 65 Q CB 0.312 29.022 28.738 -0.046 0.000 1.226 65 Q HN 0.216 nan 8.270 nan 0.000 0.463 66 P HA 0.033 nan 4.420 nan 0.000 0.271 66 P C -0.328 176.612 177.300 -0.600 0.000 1.218 66 P CA -0.150 62.777 63.100 -0.288 0.000 0.780 66 P CB 0.363 31.932 31.700 -0.217 0.000 0.901 67 G N 0.493 108.739 108.800 -0.923 0.000 2.491 67 G HA2 0.349 4.311 3.960 0.004 0.000 0.238 67 G HA3 0.349 4.311 3.960 0.004 0.000 0.238 67 G C 0.367 174.606 174.900 -1.101 0.000 1.277 67 G CA -0.208 43.651 45.100 -2.068 0.000 0.851 67 G HN 0.564 nan 8.290 nan 0.000 0.573 68 T N -2.039 111.969 114.554 -0.911 0.000 3.288 68 T HA 0.313 4.666 4.350 0.004 0.000 0.293 68 T C -0.278 174.492 174.700 0.117 0.000 1.008 68 T CA -0.318 61.655 62.100 -0.211 0.000 0.929 68 T CB 0.427 69.240 68.868 -0.092 0.000 1.152 68 T HN 0.478 nan 8.240 nan 0.000 0.517 69 D N 0.509 121.071 120.400 0.269 0.000 2.688 69 D HA 0.150 4.792 4.640 0.004 0.000 0.210 69 D C -0.806 175.716 176.300 0.370 0.000 1.333 69 D CA -0.275 53.957 54.000 0.385 0.000 0.920 69 D CB 1.814 42.999 40.800 0.642 0.000 1.554 69 D HN -0.150 nan 8.370 nan 0.000 0.579 70 D N 2.144 122.670 120.400 0.211 0.000 2.378 70 D HA 0.020 4.662 4.640 0.004 0.000 0.227 70 D C 1.409 177.780 176.300 0.119 0.000 1.012 70 D CA 0.312 54.408 54.000 0.160 0.000 0.905 70 D CB 0.280 41.135 40.800 0.090 0.000 0.895 70 D HN 0.369 nan 8.370 nan 0.000 0.532 71 R N 0.018 120.591 120.500 0.123 0.000 2.310 71 R HA 0.088 4.431 4.340 0.004 0.000 0.202 71 R C 0.682 176.939 176.300 -0.073 0.000 0.933 71 R CA 0.097 56.228 56.100 0.051 0.000 1.054 71 R CB 0.508 30.875 30.300 0.112 0.000 0.985 71 R HN 0.081 nan 8.270 nan 0.000 0.489 72 V N -4.301 115.503 119.914 -0.183 0.000 3.160 72 V HA 0.508 4.631 4.120 0.004 0.000 0.310 72 V C -0.336 175.511 176.094 -0.413 0.000 1.181 72 V CA -1.005 61.028 62.300 -0.445 0.000 1.047 72 V CB 2.186 33.426 31.823 -0.972 0.000 1.068 72 V HN -0.226 nan 8.190 nan 0.000 0.441 73 T N 1.969 116.247 114.554 -0.460 0.000 2.767 73 T HA 0.536 4.889 4.350 0.004 0.000 0.288 73 T C -1.174 173.282 174.700 -0.407 0.000 0.963 73 T CA 0.333 62.267 62.100 -0.278 0.000 1.019 73 T CB 0.490 69.249 68.868 -0.182 0.000 0.923 73 T HN 0.673 nan 8.240 nan 0.000 0.468 74 W N 3.428 124.644 121.300 -0.140 0.000 2.475 74 W HA 0.609 5.272 4.660 0.005 0.000 0.317 74 W C -0.209 176.264 176.519 -0.075 0.000 1.046 74 W CA -0.781 56.488 57.345 -0.125 0.000 1.215 74 W CB 1.098 30.489 29.460 -0.115 0.000 1.335 74 W HN 0.533 nan 8.180 nan 0.000 0.471 75 V N -0.053 119.944 119.914 0.139 0.000 3.102 75 V HA 0.593 4.715 4.120 0.004 0.000 0.312 75 V C 0.002 176.157 176.094 0.101 0.000 1.135 75 V CA -1.442 60.913 62.300 0.092 0.000 1.022 75 V CB 2.452 34.305 31.823 0.050 0.000 1.056 75 V HN 0.665 nan 8.190 nan 0.000 0.436 76 K N 1.065 121.509 120.400 0.074 0.000 2.402 76 K HA 0.392 4.714 4.320 0.004 0.000 0.204 76 K C 0.288 176.916 176.600 0.047 0.000 1.056 76 K CA 0.598 56.922 56.287 0.061 0.000 1.069 76 K CB 0.956 33.483 32.500 0.044 0.000 0.888 76 K HN 0.945 nan 8.250 nan 0.000 0.546 77 S N -1.575 114.153 115.700 0.047 0.000 2.570 77 S HA 0.253 4.725 4.470 0.004 0.000 0.270 77 S C 0.884 175.505 174.600 0.036 0.000 1.149 77 S CA -0.908 57.307 58.200 0.025 0.000 0.837 77 S CB 1.683 64.888 63.200 0.008 0.000 1.124 77 S HN -0.203 nan 8.310 nan 0.000 0.465 78 V N 1.239 121.137 119.914 -0.026 0.000 2.287 78 V HA -0.150 3.973 4.120 0.004 0.000 0.248 78 V C 2.092 178.205 176.094 0.032 0.000 1.053 78 V CA 2.431 64.690 62.300 -0.069 0.000 1.027 78 V CB -0.877 30.728 31.823 -0.364 0.000 0.646 78 V HN 0.924 nan 8.190 nan 0.000 0.447 79 D N -0.589 119.812 120.400 0.001 0.000 2.144 79 D HA -0.169 4.474 4.640 0.004 0.000 0.199 79 D C 2.197 178.524 176.300 0.044 0.000 0.984 79 D CA 1.339 55.354 54.000 0.025 0.000 0.834 79 D CB -0.126 40.678 40.800 0.007 0.000 0.955 79 D HN 0.592 nan 8.370 nan 0.000 0.465 80 E N 0.271 120.495 120.200 0.041 0.000 2.106 80 E HA -0.146 4.207 4.350 0.004 0.000 0.192 80 E C 1.964 178.597 176.600 0.055 0.000 0.984 80 E CA 0.944 57.369 56.400 0.041 0.000 0.806 80 E CB 0.025 29.748 29.700 0.038 0.000 0.750 80 E HN 0.168 nan 8.360 nan 0.000 0.458 81 A N 0.971 123.845 122.820 0.090 0.000 1.908 81 A HA -0.179 4.144 4.320 0.004 0.000 0.218 81 A C 2.133 179.767 177.584 0.083 0.000 1.181 81 A CA 1.375 53.471 52.037 0.099 0.000 0.627 81 A CB -0.563 18.562 19.000 0.208 0.000 0.818 81 A HN 0.342 nan 8.150 nan 0.000 0.445 82 I N -0.580 120.063 120.570 0.121 0.000 2.286 82 I HA -0.198 3.974 4.170 0.004 0.000 0.245 82 I C 2.939 179.084 176.117 0.047 0.000 1.104 82 I CA 0.850 62.207 61.300 0.094 0.000 1.397 82 I CB -0.309 37.766 38.000 0.126 0.000 1.072 82 I HN 0.347 nan 8.210 nan 0.000 0.417 83 A N 0.867 123.711 122.820 0.040 0.000 1.933 83 A HA -0.161 4.161 4.320 0.004 0.000 0.218 83 A C 2.449 180.039 177.584 0.010 0.000 1.175 83 A CA 1.782 53.833 52.037 0.022 0.000 0.628 83 A CB -0.750 18.262 19.000 0.020 0.000 0.814 83 A HN 0.426 nan 8.150 nan 0.000 0.444 84 A N -1.601 121.224 122.820 0.007 0.000 2.172 84 A HA -0.037 4.285 4.320 0.004 0.000 0.216 84 A C 1.934 179.505 177.584 -0.021 0.000 1.154 84 A CA 1.346 53.378 52.037 -0.008 0.000 0.701 84 A CB -0.976 18.016 19.000 -0.014 0.000 0.789 84 A HN 0.597 nan 8.150 nan 0.000 0.465 85 C N -1.579 117.711 119.300 -0.017 0.000 2.563 85 C HA 0.468 4.930 4.460 0.004 0.000 0.268 85 C C 1.699 176.674 174.990 -0.024 0.000 1.365 85 C CA 0.205 59.205 59.018 -0.029 0.000 1.754 85 C CB -1.551 26.171 27.740 -0.030 0.000 1.932 85 C HN 1.065 nan 8.230 nan 0.000 0.536 86 G N 1.420 110.212 108.800 -0.014 0.000 2.782 86 G HA2 -0.190 3.773 3.960 0.004 0.000 0.228 86 G HA3 -0.190 3.773 3.960 0.004 0.000 0.228 86 G C -0.674 174.219 174.900 -0.011 0.000 1.372 86 G CA 0.078 45.170 45.100 -0.013 0.000 0.862 86 G HN 0.592 nan 8.290 nan 0.000 0.547 87 D N -0.451 119.942 120.400 -0.011 0.000 2.468 87 D HA 0.466 5.109 4.640 0.004 0.000 0.218 87 D C 0.528 176.819 176.300 -0.015 0.000 1.155 87 D CA 0.119 54.113 54.000 -0.009 0.000 0.924 87 D CB 0.678 41.474 40.800 -0.006 0.000 1.029 87 D HN 1.310 nan 8.370 nan 0.000 0.515 88 V N 1.461 121.365 119.914 -0.017 0.000 2.769 88 V HA 0.604 4.726 4.120 0.004 0.000 0.312 88 V C -1.700 174.383 176.094 -0.020 0.000 1.061 88 V CA -1.665 60.620 62.300 -0.026 0.000 0.931 88 V CB 1.456 33.256 31.823 -0.039 0.000 1.010 88 V HN 0.246 nan 8.190 nan 0.000 0.433 89 P HA 0.089 nan 4.420 nan 0.000 0.217 89 P C 0.144 177.437 177.300 -0.012 0.000 1.151 89 P CA 1.018 64.109 63.100 -0.016 0.000 0.828 89 P CB 0.383 32.070 31.700 -0.022 0.000 0.788 90 E N -0.694 119.489 120.200 -0.028 0.000 2.321 90 E HA 0.457 4.810 4.350 0.004 0.000 0.278 90 E C -1.362 175.205 176.600 -0.056 0.000 0.902 90 E CA -0.640 55.744 56.400 -0.026 0.000 0.758 90 E CB 1.593 31.278 29.700 -0.025 0.000 1.213 90 E HN -0.135 nan 8.360 nan 0.000 0.426 91 I N 4.103 124.645 120.570 -0.048 0.000 2.378 91 I HA 0.338 4.511 4.170 0.004 0.000 0.291 91 I C -0.356 175.696 176.117 -0.108 0.000 0.992 91 I CA -0.916 60.333 61.300 -0.085 0.000 1.154 91 I CB 1.427 39.388 38.000 -0.065 0.000 1.315 91 I HN 0.393 nan 8.210 nan 0.000 0.448 92 M N 6.525 126.027 119.600 -0.164 0.000 2.129 92 M HA 0.388 4.870 4.480 0.004 0.000 0.348 92 M C -0.596 175.598 176.300 -0.178 0.000 1.116 92 M CA -0.726 54.464 55.300 -0.182 0.000 1.022 92 M CB 1.432 33.859 32.600 -0.289 0.000 1.599 92 M HN 0.165 nan 8.290 nan 0.000 0.449 93 V N 5.816 125.651 119.914 -0.131 0.000 2.394 93 V HA 0.356 4.478 4.120 0.004 0.000 0.282 93 V C 0.910 177.035 176.094 0.053 0.000 1.031 93 V CA -0.389 61.806 62.300 -0.174 0.000 0.881 93 V CB 1.338 33.015 31.823 -0.242 0.000 0.982 93 V HN 0.864 nan 8.190 nan 0.000 0.451 94 I N 2.294 122.866 120.570 0.003 0.000 3.816 94 I HA 0.759 4.932 4.170 0.004 0.000 0.334 94 I C 0.726 176.784 176.117 -0.098 0.000 1.551 94 I CA 0.106 61.488 61.300 0.138 0.000 1.153 94 I CB -0.092 38.043 38.000 0.225 0.000 1.197 94 I HN 0.765 nan 8.210 nan 0.000 0.439 95 G N 0.722 109.136 108.800 -0.643 0.000 2.698 95 G HA2 -0.033 3.930 3.960 0.004 0.000 0.225 95 G HA3 -0.033 3.930 3.960 0.004 0.000 0.225 95 G C 0.102 174.777 174.900 -0.376 0.000 1.345 95 G CA -0.532 43.890 45.100 -1.131 0.000 0.871 95 G HN 0.734 nan 8.290 nan 0.000 0.540 96 G N -1.025 107.648 108.800 -0.213 0.000 2.514 96 G HA2 0.569 4.531 3.960 0.004 0.000 0.245 96 G HA3 0.569 4.531 3.960 0.004 0.000 0.245 96 G C 1.710 176.511 174.900 -0.165 0.000 1.488 96 G CA 1.119 46.111 45.100 -0.180 0.000 1.063 96 G HN 1.972 nan 8.290 nan 0.000 0.557 97 G N -0.046 108.828 108.800 0.125 0.000 2.553 97 G HA2 -0.313 3.649 3.960 0.004 0.000 0.218 97 G HA3 -0.313 3.649 3.960 0.004 0.000 0.218 97 G C 1.890 176.890 174.900 0.167 0.000 1.195 97 G CA 1.700 46.944 45.100 0.240 0.000 0.779 97 G HN 0.599 nan 8.290 nan 0.000 0.577 98 R N 0.238 120.807 120.500 0.115 0.000 2.091 98 R HA -0.024 4.319 4.340 0.004 0.000 0.238 98 R C 2.572 178.940 176.300 0.114 0.000 1.136 98 R CA 1.791 57.954 56.100 0.104 0.000 0.959 98 R CB -1.024 29.333 30.300 0.095 0.000 0.856 98 R HN 0.248 nan 8.270 nan 0.000 0.437 99 V N 0.167 120.134 119.914 0.089 0.000 2.343 99 V HA -0.240 3.883 4.120 0.004 0.000 0.247 99 V C 1.876 178.126 176.094 0.260 0.000 1.051 99 V CA 1.808 64.200 62.300 0.152 0.000 1.036 99 V CB -0.677 31.159 31.823 0.022 0.000 0.654 99 V HN 0.278 nan 8.190 nan 0.000 0.451 100 Y N 0.893 121.310 120.300 0.195 0.000 2.145 100 Y HA -0.200 4.352 4.550 0.004 0.000 0.286 100 Y C 2.585 178.538 175.900 0.088 0.000 1.145 100 Y CA 1.403 59.592 58.100 0.147 0.000 1.148 100 Y CB -0.725 37.760 38.460 0.042 0.000 0.981 100 Y HN 0.361 nan 8.280 nan 0.000 0.507 101 E N -0.295 120.029 120.200 0.206 0.000 2.118 101 E HA -0.262 4.090 4.350 0.004 0.000 0.195 101 E C 2.074 178.730 176.600 0.093 0.000 0.992 101 E CA 1.355 57.818 56.400 0.105 0.000 0.804 101 E CB -0.230 29.516 29.700 0.076 0.000 0.741 101 E HN 0.616 nan 8.360 nan 0.000 0.458 102 Q N -0.743 119.108 119.800 0.085 0.000 2.224 102 Q HA -0.094 4.248 4.340 0.004 0.000 0.203 102 Q C 1.459 177.342 176.000 -0.196 0.000 0.970 102 Q CA 0.929 56.685 55.803 -0.078 0.000 0.865 102 Q CB 0.097 28.734 28.738 -0.168 0.000 0.922 102 Q HN 0.271 nan 8.270 nan 0.000 0.445 103 F N -0.781 119.227 119.950 0.096 0.000 2.714 103 F HA 0.012 4.542 4.527 0.004 0.000 0.294 103 F C 1.717 177.599 175.800 0.137 0.000 1.120 103 F CA -0.150 57.917 58.000 0.111 0.000 1.398 103 F CB 0.031 39.108 39.000 0.128 0.000 1.120 103 F HN 0.025 nan 8.300 nan 0.000 0.589 104 L N 2.084 123.481 121.223 0.290 0.000 2.034 104 L HA -0.177 4.166 4.340 0.004 0.000 0.217 104 L C -0.786 176.237 176.870 0.255 0.000 1.077 104 L CA 2.350 57.344 54.840 0.255 0.000 0.769 104 L CB -1.689 40.466 42.059 0.159 0.000 0.890 104 L HN -0.092 nan 8.230 nan 0.000 0.435 105 P HA -0.137 nan 4.420 nan 0.000 0.222 105 P C 0.999 178.378 177.300 0.131 0.000 1.147 105 P CA 1.560 64.741 63.100 0.135 0.000 0.790 105 P CB 0.015 31.759 31.700 0.072 0.000 0.780 106 K N -1.272 119.226 120.400 0.164 0.000 2.353 106 K HA 0.273 4.596 4.320 0.004 0.000 0.195 106 K C 0.819 177.536 176.600 0.196 0.000 1.031 106 K CA -0.132 56.248 56.287 0.155 0.000 1.079 106 K CB 0.154 32.757 32.500 0.171 0.000 0.857 106 K HN -0.009 nan 8.250 nan 0.000 0.535 107 A N 1.164 124.146 122.820 0.270 0.000 2.477 107 A HA 0.049 4.371 4.320 0.004 0.000 0.246 107 A C 0.569 178.347 177.584 0.324 0.000 1.078 107 A CA -0.004 52.223 52.037 0.317 0.000 0.770 107 A CB 0.377 19.612 19.000 0.391 0.000 1.011 107 A HN 0.112 nan 8.150 nan 0.000 0.494 108 Q N 0.562 120.520 119.800 0.264 0.000 2.350 108 Q HA 0.145 4.487 4.340 0.004 0.000 0.225 108 Q C -0.367 175.822 176.000 0.315 0.000 0.878 108 Q CA 0.962 56.884 55.803 0.198 0.000 0.935 108 Q CB 0.499 29.300 28.738 0.104 0.000 1.099 108 Q HN 0.811 nan 8.270 nan 0.000 0.527 109 K N 0.289 120.891 120.400 0.336 0.000 2.508 109 K HA 0.639 4.961 4.320 0.004 0.000 0.260 109 K C -1.045 175.632 176.600 0.128 0.000 0.949 109 K CA -0.514 55.906 56.287 0.221 0.000 0.834 109 K CB 2.378 34.867 32.500 -0.019 0.000 1.365 109 K HN -0.151 nan 8.250 nan 0.000 0.437 110 L N 2.406 123.576 121.223 -0.089 0.000 2.410 110 L HA 0.478 4.820 4.340 0.004 0.000 0.270 110 L C -1.482 175.274 176.870 -0.189 0.000 0.983 110 L CA -0.976 53.763 54.840 -0.168 0.000 0.822 110 L CB 1.229 42.991 42.059 -0.496 0.000 1.285 110 L HN 0.571 nan 8.230 nan 0.000 0.409 111 Y N 4.064 124.342 120.300 -0.037 0.000 2.402 111 Y HA 0.584 5.136 4.550 0.003 0.000 0.332 111 Y C -0.177 175.773 175.900 0.083 0.000 0.960 111 Y CA -0.493 57.677 58.100 0.116 0.000 1.228 111 Y CB 1.163 39.670 38.460 0.078 0.000 1.120 111 Y HN 0.312 nan 8.280 nan 0.000 0.491 112 L N 2.563 123.869 121.223 0.139 0.000 2.333 112 L HA 0.749 5.091 4.340 0.004 0.000 0.269 112 L C -0.269 176.513 176.870 -0.146 0.000 1.010 112 L CA -0.863 53.884 54.840 -0.154 0.000 0.818 112 L CB 2.314 44.042 42.059 -0.552 0.000 1.306 112 L HN 0.396 nan 8.230 nan 0.000 0.430 113 T N 0.215 114.628 114.554 -0.236 0.000 2.815 113 T HA 0.385 4.738 4.350 0.004 0.000 0.289 113 T C -0.667 173.813 174.700 -0.367 0.000 1.000 113 T CA -0.550 61.432 62.100 -0.197 0.000 0.958 113 T CB 0.371 69.215 68.868 -0.040 0.000 0.944 113 T HN 0.324 nan 8.240 nan 0.000 0.442 114 H N 3.523 122.533 119.070 -0.099 0.000 2.597 114 H HA 0.429 4.987 4.556 0.004 0.000 0.303 114 H C -0.215 175.036 175.328 -0.128 0.000 1.057 114 H CA -0.410 55.582 56.048 -0.093 0.000 1.261 114 H CB 0.896 30.634 29.762 -0.040 0.000 1.397 114 H HN 0.481 nan 8.280 nan 0.000 0.461 115 I N 2.925 123.415 120.570 -0.134 0.000 2.377 115 I HA 0.027 4.199 4.170 0.004 0.000 0.293 115 I C 0.160 176.237 176.117 -0.067 0.000 0.987 115 I CA -0.722 60.441 61.300 -0.228 0.000 1.185 115 I CB 1.421 38.965 38.000 -0.760 0.000 1.341 115 I HN 0.383 nan 8.210 nan 0.000 0.455 116 D N 7.136 127.559 120.400 0.039 0.000 2.671 116 D HA 0.372 5.014 4.640 0.004 0.000 0.228 116 D C -0.160 176.260 176.300 0.200 0.000 1.102 116 D CA 0.270 54.339 54.000 0.115 0.000 1.044 116 D CB 0.262 41.144 40.800 0.136 0.000 1.113 116 D HN 0.522 nan 8.370 nan 0.000 0.480 117 A N 1.276 124.183 122.820 0.145 0.000 2.520 117 A HA 0.441 4.764 4.320 0.004 0.000 0.298 117 A C -0.410 177.271 177.584 0.162 0.000 1.051 117 A CA -0.878 51.270 52.037 0.185 0.000 0.690 117 A CB 1.774 20.809 19.000 0.058 0.000 1.281 117 A HN 0.107 nan 8.150 nan 0.000 0.402 118 E N 1.013 121.301 120.200 0.145 0.000 2.174 118 E HA 0.533 4.886 4.350 0.004 0.000 0.282 118 E C -1.047 175.611 176.600 0.098 0.000 0.992 118 E CA -0.587 55.882 56.400 0.114 0.000 0.803 118 E CB 2.005 31.760 29.700 0.092 0.000 1.090 118 E HN 0.345 nan 8.360 nan 0.000 0.396 119 V N 2.597 122.563 119.914 0.087 0.000 2.760 119 V HA 0.192 4.315 4.120 0.004 0.000 0.309 119 V C -0.249 175.865 176.094 0.033 0.000 1.077 119 V CA -1.017 61.311 62.300 0.046 0.000 0.910 119 V CB 2.204 34.047 31.823 0.033 0.000 1.008 119 V HN 0.568 nan 8.190 nan 0.000 0.424 120 E N 2.193 122.400 120.200 0.012 0.000 2.227 120 E HA 0.745 5.098 4.350 0.004 0.000 0.282 120 E C 0.185 176.774 176.600 -0.018 0.000 1.015 120 E CA 0.204 56.611 56.400 0.012 0.000 0.823 120 E CB 1.802 31.512 29.700 0.016 0.000 1.081 120 E HN 1.013 nan 8.360 nan 0.000 0.396 121 G N 1.730 110.515 108.800 -0.026 0.000 2.601 121 G HA2 0.181 4.143 3.960 0.004 0.000 0.291 121 G HA3 0.181 4.143 3.960 0.004 0.000 0.291 121 G C -0.267 174.593 174.900 -0.066 0.000 1.456 121 G CA -0.578 44.482 45.100 -0.067 0.000 0.804 121 G HN 0.448 nan 8.290 nan 0.000 0.499 122 D N -0.964 119.407 120.400 -0.049 0.000 2.389 122 D HA 0.061 4.703 4.640 0.004 0.000 0.206 122 D C 0.387 176.702 176.300 0.025 0.000 1.055 122 D CA 0.412 54.432 54.000 0.032 0.000 0.856 122 D CB 0.613 41.430 40.800 0.028 0.000 0.957 122 D HN 0.234 nan 8.370 nan 0.000 0.509 123 T N 0.794 115.282 114.554 -0.109 0.000 2.824 123 T HA 0.363 4.715 4.350 0.004 0.000 0.280 123 T C -0.500 174.073 174.700 -0.212 0.000 0.995 123 T CA -0.436 61.647 62.100 -0.030 0.000 1.009 123 T CB 1.793 70.675 68.868 0.024 0.000 0.955 123 T HN 0.106 nan 8.240 nan 0.000 0.452 124 H N 0.903 120.063 119.070 0.150 0.000 2.851 124 H HA 0.327 4.886 4.556 0.004 0.000 0.372 124 H C -0.770 174.698 175.328 0.235 0.000 1.158 124 H CA -0.739 55.422 56.048 0.188 0.000 1.159 124 H CB 1.832 31.680 29.762 0.142 0.000 1.757 124 H HN 0.518 nan 8.280 nan 0.000 0.546 125 F N 4.076 124.163 119.950 0.227 0.000 2.506 125 F HA 0.146 4.675 4.527 0.004 0.000 0.351 125 F C -1.993 173.913 175.800 0.177 0.000 1.136 125 F CA -1.445 56.646 58.000 0.152 0.000 1.298 125 F CB 0.575 39.607 39.000 0.053 0.000 1.145 125 F HN 0.298 nan 8.300 nan 0.000 0.593 126 P HA 0.048 nan 4.420 nan 0.000 0.274 126 P C -1.113 176.203 177.300 0.027 0.000 1.237 126 P CA -0.212 62.769 63.100 -0.199 0.000 0.793 126 P CB 0.492 32.041 31.700 -0.252 0.000 0.977 127 D N 0.730 121.175 120.400 0.075 0.000 2.443 127 D HA 0.097 4.740 4.640 0.004 0.000 0.239 127 D C -0.306 176.109 176.300 0.192 0.000 1.136 127 D CA 0.963 55.016 54.000 0.088 0.000 0.879 127 D CB -0.179 40.638 40.800 0.029 0.000 1.195 127 D HN 0.312 nan 8.370 nan 0.000 0.443 128 Y N -1.110 119.252 120.300 0.104 0.000 2.406 128 Y HA 0.527 5.080 4.550 0.004 0.000 0.340 128 Y C -0.513 175.505 175.900 0.197 0.000 0.975 128 Y CA -1.182 56.998 58.100 0.134 0.000 1.056 128 Y CB 1.152 39.503 38.460 -0.182 0.000 1.210 128 Y HN -0.020 nan 8.280 nan 0.000 0.448 129 E N 4.665 125.087 120.200 0.371 0.000 2.216 129 E HA 0.259 4.611 4.350 0.004 0.000 0.279 129 E C -2.123 174.674 176.600 0.327 0.000 0.997 129 E CA -2.540 53.997 56.400 0.228 0.000 0.817 129 E CB 1.482 31.285 29.700 0.170 0.000 1.096 129 E HN 0.461 nan 8.360 nan 0.000 0.393 130 P HA -0.182 nan 4.420 nan 0.000 0.217 130 P C 0.473 177.879 177.300 0.176 0.000 1.151 130 P CA 1.265 64.474 63.100 0.181 0.000 0.849 130 P CB 0.401 32.154 31.700 0.089 0.000 0.787 131 D N -1.054 119.423 120.400 0.129 0.000 2.269 131 D HA -0.085 4.557 4.640 0.004 0.000 0.208 131 D C 1.344 177.672 176.300 0.045 0.000 0.963 131 D CA 0.914 54.960 54.000 0.076 0.000 0.864 131 D CB -0.451 40.378 40.800 0.049 0.000 0.936 131 D HN 0.189 nan 8.370 nan 0.000 0.505 132 D N -1.345 119.094 120.400 0.065 0.000 2.350 132 D HA 0.031 4.673 4.640 0.004 0.000 0.213 132 D C -0.138 175.900 176.300 -0.437 0.000 1.031 132 D CA 0.218 54.103 54.000 -0.191 0.000 0.861 132 D CB 0.547 41.209 40.800 -0.230 0.000 0.926 132 D HN 0.221 nan 8.370 nan 0.000 0.520 133 W N 0.994 122.362 121.300 0.114 0.000 3.032 133 W HA 0.316 4.978 4.660 0.003 0.000 0.335 133 W C -0.185 176.393 176.519 0.099 0.000 1.154 133 W CA -0.880 56.533 57.345 0.114 0.000 1.204 133 W CB 1.605 31.176 29.460 0.185 0.000 1.416 133 W HN -0.371 nan 8.180 nan 0.000 0.521 134 E N 1.444 121.826 120.200 0.304 0.000 2.158 134 E HA 0.373 4.726 4.350 0.004 0.000 0.271 134 E C -0.727 175.998 176.600 0.209 0.000 0.911 134 E CA -0.471 56.051 56.400 0.203 0.000 0.767 134 E CB 1.651 31.426 29.700 0.125 0.000 1.120 134 E HN 0.251 nan 8.360 nan 0.000 0.405 135 S N 3.561 119.364 115.700 0.172 0.000 2.422 135 S HA 0.103 4.575 4.470 0.004 0.000 0.283 135 S C 0.737 175.419 174.600 0.136 0.000 1.163 135 S CA -0.466 57.827 58.200 0.155 0.000 1.054 135 S CB 0.523 63.798 63.200 0.126 0.000 0.967 135 S HN 0.499 nan 8.310 nan 0.000 0.499 136 V N 3.628 123.637 119.914 0.159 0.000 3.621 136 V HA 0.572 4.694 4.120 0.004 0.000 0.285 136 V C -0.139 176.115 176.094 0.268 0.000 1.346 136 V CA -0.122 62.278 62.300 0.168 0.000 1.104 136 V CB -0.987 30.919 31.823 0.139 0.000 0.913 136 V HN 0.735 nan 8.190 nan 0.000 0.432 137 F N -0.157 119.840 119.950 0.078 0.000 2.672 137 F HA 0.717 5.245 4.527 0.003 0.000 0.311 137 F C -1.055 174.810 175.800 0.109 0.000 1.113 137 F CA -0.122 57.937 58.000 0.098 0.000 0.996 137 F CB 1.543 40.619 39.000 0.127 0.000 1.286 137 F HN -0.093 nan 8.300 nan 0.000 0.441 138 S N 3.948 119.154 115.700 -0.823 0.000 2.543 138 S HA 0.557 5.029 4.470 0.004 0.000 0.271 138 S C -1.999 172.206 174.600 -0.658 0.000 1.148 138 S CA -0.418 57.487 58.200 -0.493 0.000 0.914 138 S CB 1.563 64.631 63.200 -0.221 0.000 1.096 138 S HN 0.879 nan 8.310 nan 0.000 0.471 139 E N 3.827 123.820 120.200 -0.343 0.000 2.334 139 E HA 0.294 4.647 4.350 0.004 0.000 0.280 139 E C -1.739 174.682 176.600 -0.297 0.000 0.899 139 E CA -0.537 55.684 56.400 -0.298 0.000 0.813 139 E CB 0.775 30.382 29.700 -0.154 0.000 1.318 139 E HN 0.523 nan 8.360 nan 0.000 0.399 140 F N 5.049 124.721 119.950 -0.464 0.000 2.412 140 F HA 0.400 4.929 4.527 0.003 0.000 0.348 140 F C -0.670 174.682 175.800 -0.748 0.000 1.102 140 F CA 0.220 57.921 58.000 -0.499 0.000 1.196 140 F CB 0.600 39.397 39.000 -0.338 0.000 1.144 140 F HN 0.461 nan 8.300 nan 0.000 0.541 141 H N 4.298 121.883 119.070 -2.475 0.000 2.865 141 H HA 0.226 4.785 4.556 0.003 0.000 0.362 141 H C -1.088 173.114 175.328 -1.876 0.000 1.114 141 H CA -0.891 54.039 56.048 -1.862 0.000 1.208 141 H CB 1.882 30.600 29.762 -1.740 0.000 1.727 141 H HN 0.576 nan 8.280 nan 0.000 0.534 142 D N 0.900 120.806 120.400 -0.823 0.000 2.312 142 D HA 0.339 4.982 4.640 0.004 0.000 0.248 142 D C 0.403 176.601 176.300 -0.169 0.000 1.086 142 D CA -0.429 53.372 54.000 -0.332 0.000 0.948 142 D CB 1.888 42.636 40.800 -0.088 0.000 1.162 142 D HN 0.581 nan 8.370 nan 0.000 0.446 143 A N 1.466 124.262 122.820 -0.040 0.000 2.448 143 A HA 0.333 4.655 4.320 0.004 0.000 0.239 143 A C 0.130 177.723 177.584 0.015 0.000 1.080 143 A CA 0.168 52.221 52.037 0.027 0.000 0.779 143 A CB 0.273 19.274 19.000 0.001 0.000 1.026 143 A HN 0.718 nan 8.150 nan 0.000 0.499 144 D N -1.855 118.565 120.400 0.034 0.000 2.946 144 D HA 0.454 5.096 4.640 0.004 0.000 0.337 144 D C 0.510 176.826 176.300 0.026 0.000 1.332 144 D CA 0.115 54.130 54.000 0.025 0.000 0.935 144 D CB 0.375 41.193 40.800 0.029 0.000 1.440 144 D HN 0.577 nan 8.370 nan 0.000 0.540 145 A N -1.081 121.753 122.820 0.024 0.000 2.070 145 A HA -0.047 4.275 4.320 0.004 0.000 0.220 145 A C 1.856 179.456 177.584 0.027 0.000 1.159 145 A CA 2.067 54.118 52.037 0.022 0.000 0.656 145 A CB -0.574 18.438 19.000 0.019 0.000 0.800 145 A HN 0.323 nan 8.150 nan 0.000 0.453 146 Q N -0.860 118.959 119.800 0.032 0.000 2.378 146 Q HA 0.165 4.507 4.340 0.004 0.000 0.229 146 Q C -0.110 175.912 176.000 0.036 0.000 0.882 146 Q CA -0.058 55.764 55.803 0.032 0.000 0.936 146 Q CB 0.276 29.030 28.738 0.028 0.000 1.092 146 Q HN 0.783 nan 8.270 nan 0.000 0.535 147 N N 0.575 119.303 118.700 0.048 0.000 2.446 147 N HA 0.165 4.908 4.740 0.004 0.000 0.265 147 N C 0.652 176.215 175.510 0.090 0.000 0.975 147 N CA 0.433 53.517 53.050 0.057 0.000 0.928 147 N CB 1.853 40.380 38.487 0.066 0.000 1.160 147 N HN 0.285 nan 8.380 nan 0.000 0.495 148 S N 1.606 117.387 115.700 0.136 0.000 2.383 148 S HA -0.132 4.340 4.470 0.004 0.000 0.229 148 S C 0.455 175.059 174.600 0.007 0.000 1.030 148 S CA 1.110 59.402 58.200 0.154 0.000 1.002 148 S CB -0.209 63.200 63.200 0.347 0.000 0.829 148 S HN 0.625 nan 8.310 nan 0.000 0.467 149 H N 0.489 119.610 119.070 0.086 0.000 2.834 149 H HA 0.668 5.226 4.556 0.004 0.000 0.369 149 H C -0.316 175.087 175.328 0.125 0.000 1.174 149 H CA -0.328 55.773 56.048 0.088 0.000 1.165 149 H CB 1.697 31.500 29.762 0.069 0.000 1.820 149 H HN 0.230 nan 8.280 nan 0.000 0.558 150 S N 0.938 116.749 115.700 0.184 0.000 2.601 150 S HA 0.457 4.929 4.470 0.004 0.000 0.271 150 S C -0.991 173.677 174.600 0.113 0.000 1.305 150 S CA -0.663 57.575 58.200 0.063 0.000 1.022 150 S CB 0.233 63.533 63.200 0.166 0.000 0.940 150 S HN 0.607 nan 8.310 nan 0.000 0.525 151 Y N -2.294 117.856 120.300 -0.251 0.000 2.609 151 Y HA 0.723 5.275 4.550 0.003 0.000 0.336 151 Y C -0.954 174.725 175.900 -0.369 0.000 1.129 151 Y CA -1.770 56.143 58.100 -0.311 0.000 1.040 151 Y CB 0.609 38.769 38.460 -0.499 0.000 1.310 151 Y HN 0.813 nan 8.280 nan 0.000 0.460 152 C N 3.734 122.932 119.300 -0.170 0.000 2.364 152 C HA 0.787 5.250 4.460 0.004 0.000 0.324 152 C C -1.146 173.752 174.990 -0.152 0.000 1.234 152 C CA -0.780 58.156 59.018 -0.137 0.000 1.417 152 C CB -1.025 26.794 27.740 0.131 0.000 2.101 152 C HN 0.648 nan 8.230 nan 0.000 0.466 153 F N 3.580 123.460 119.950 -0.116 0.000 2.379 153 F HA 0.657 5.187 4.527 0.004 0.000 0.332 153 F C 0.490 176.239 175.800 -0.085 0.000 1.096 153 F CA -0.147 57.633 58.000 -0.367 0.000 1.105 153 F CB 0.932 39.381 39.000 -0.918 0.000 1.189 153 F HN 0.646 nan 8.300 nan 0.000 0.515 154 E N 2.156 122.502 120.200 0.243 0.000 2.372 154 E HA 0.587 4.939 4.350 0.004 0.000 0.279 154 E C -1.831 174.984 176.600 0.358 0.000 0.946 154 E CA -0.560 56.033 56.400 0.321 0.000 0.769 154 E CB 2.010 31.890 29.700 0.300 0.000 1.230 154 E HN 0.550 nan 8.360 nan 0.000 0.442 155 I N 4.299 125.082 120.570 0.355 0.000 2.436 155 I HA 0.376 4.548 4.170 0.004 0.000 0.289 155 I C -1.045 175.128 176.117 0.093 0.000 1.010 155 I CA -0.829 60.549 61.300 0.130 0.000 1.098 155 I CB 1.301 39.319 38.000 0.029 0.000 1.266 155 I HN 0.350 nan 8.210 nan 0.000 0.434 156 L N 6.173 127.397 121.223 0.003 0.000 2.362 156 L HA 0.516 4.859 4.340 0.004 0.000 0.271 156 L C -0.410 176.600 176.870 0.233 0.000 1.002 156 L CA -0.404 54.510 54.840 0.124 0.000 0.818 156 L CB 1.965 44.063 42.059 0.066 0.000 1.298 156 L HN 0.502 nan 8.230 nan 0.000 0.420 157 E N 1.488 121.871 120.200 0.305 0.000 2.195 157 E HA 0.418 4.770 4.350 0.004 0.000 0.271 157 E C -0.810 175.937 176.600 0.246 0.000 0.923 157 E CA -1.037 55.521 56.400 0.264 0.000 0.790 157 E CB 2.053 31.821 29.700 0.113 0.000 1.155 157 E HN 0.320 nan 8.360 nan 0.000 0.402 158 R N 3.000 123.459 120.500 -0.068 0.000 2.402 158 R HA 0.019 4.361 4.340 0.004 0.000 0.331 158 R C 0.419 176.511 176.300 -0.347 0.000 1.040 158 R CA 0.128 55.801 56.100 -0.713 0.000 0.980 158 R CB 0.136 29.939 30.300 -0.828 0.000 0.967 158 R HN 0.488 nan 8.270 nan 0.000 0.440 159 R N 0.000 120.321 120.500 -0.298 0.000 2.786 159 R HA 0.000 4.342 4.340 0.004 0.000 0.208 159 R CA 0.000 56.014 56.100 -0.143 0.000 0.921 159 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535