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 2j64_1_C DATA FIRST_RESID 11 DATA SEQUENCE GPRNcRELLS QGATLSGWYH LCLPEGRALP VFcDMDTEGG GWLVFQRRQD DATA SEQUENCE GSVDFFRSWS SYRAGFGNQE SEFWLGNENL HQLTLQGNWE LRVELEDFNG DATA SEQUENCE NRTFAHYATF RLLGEVDHYQ LALGKFSEGT AGDSLSLHSG RPFTTYDADH DATA SEQUENCE DSSNSNcAVI VHGAWWYASc YRSNLNGRYA VSEAAAHKYG IDWASGRGVG DATA SEQUENCE HPYRRVRMML R 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 11 G C 0.000 174.915 174.900 0.026 0.000 0.946 11 G CA 0.000 45.118 45.100 0.030 0.000 0.502 12 P HA 0.559 nan 4.420 nan 0.000 0.277 12 P C 0.767 178.084 177.300 0.028 0.000 1.240 12 P CA -0.272 62.835 63.100 0.011 0.000 0.798 12 P CB 1.429 33.127 31.700 -0.003 0.000 0.979 13 R N 1.187 121.697 120.500 0.017 0.000 2.223 13 R HA 0.111 4.451 4.340 0.000 0.000 0.198 13 R C 1.011 177.373 176.300 0.104 0.000 0.984 13 R CA 1.380 57.512 56.100 0.054 0.000 1.018 13 R CB -1.076 29.242 30.300 0.030 0.000 0.945 13 R HN 0.897 nan 8.270 nan 0.000 0.479 14 N N -3.998 114.724 118.700 0.035 0.000 3.106 14 N HA 0.154 4.894 4.740 0.000 0.000 0.253 14 N C 0.273 175.757 175.510 -0.043 0.000 1.506 14 N CA 0.011 53.093 53.050 0.054 0.000 0.876 14 N CB 0.540 38.978 38.487 -0.082 0.000 1.452 14 N HN -0.145 nan 8.380 nan 0.000 0.542 15 c N -0.330 118.239 118.600 -0.051 0.000 2.457 15 c HA 0.029 4.599 4.570 0.000 0.000 0.278 15 c C 2.307 176.280 174.090 -0.194 0.000 1.309 15 c CA 0.906 57.155 56.329 -0.133 0.000 1.735 15 c CB -1.304 41.153 42.510 -0.089 0.000 1.992 15 c HN 0.756 nan 8.230 nan 0.000 0.493 16 R N 1.606 121.981 120.500 -0.209 0.000 2.120 16 R HA -0.092 4.248 4.340 0.000 0.000 0.234 16 R C 1.658 177.846 176.300 -0.188 0.000 1.123 16 R CA 1.355 57.322 56.100 -0.223 0.000 0.975 16 R CB -0.544 29.594 30.300 -0.269 0.000 0.866 16 R HN 0.593 nan 8.270 nan 0.000 0.446 17 E N 1.354 121.452 120.200 -0.170 0.000 2.072 17 E HA -0.096 4.254 4.350 0.000 0.000 0.191 17 E C 2.120 178.637 176.600 -0.138 0.000 0.985 17 E CA 0.937 57.255 56.400 -0.136 0.000 0.801 17 E CB -0.112 29.523 29.700 -0.109 0.000 0.750 17 E HN 0.279 nan 8.360 nan 0.000 0.452 18 L N 0.664 121.784 121.223 -0.172 0.000 1.989 18 L HA -0.234 4.106 4.340 0.000 0.000 0.211 18 L C 2.575 179.305 176.870 -0.234 0.000 1.071 18 L CA 0.692 55.395 54.840 -0.230 0.000 0.749 18 L CB -0.427 41.400 42.059 -0.388 0.000 0.890 18 L HN 0.203 nan 8.230 nan 0.000 0.431 19 L N -0.631 120.451 121.223 -0.236 0.000 2.013 19 L HA -0.267 4.073 4.340 0.000 0.000 0.212 19 L C 2.727 179.517 176.870 -0.133 0.000 1.073 19 L CA 2.121 56.850 54.840 -0.185 0.000 0.753 19 L CB -0.822 41.136 42.059 -0.168 0.000 0.890 19 L HN 0.202 nan 8.230 nan 0.000 0.432 20 S N -1.087 114.537 115.700 -0.128 0.000 2.402 20 S HA -0.252 4.218 4.470 0.000 0.000 0.233 20 S C 1.752 176.303 174.600 -0.082 0.000 1.030 20 S CA 1.661 59.801 58.200 -0.100 0.000 1.003 20 S CB -0.254 62.885 63.200 -0.102 0.000 0.813 20 S HN 0.731 nan 8.310 nan 0.000 0.477 21 Q N -0.644 119.104 119.800 -0.088 0.000 2.280 21 Q HA 0.290 4.630 4.340 0.000 0.000 0.202 21 Q C 1.154 177.121 176.000 -0.055 0.000 0.903 21 Q CA 0.357 56.122 55.803 -0.065 0.000 0.948 21 Q CB 0.432 29.134 28.738 -0.060 0.000 1.058 21 Q HN 0.662 nan 8.270 nan 0.000 0.493 22 G N 0.503 109.265 108.800 -0.064 0.000 2.163 22 G HA2 -0.259 3.701 3.960 0.000 0.000 0.213 22 G HA3 -0.259 3.701 3.960 0.000 0.000 0.213 22 G C 0.225 175.101 174.900 -0.041 0.000 0.991 22 G CA -0.156 44.918 45.100 -0.044 0.000 0.653 22 G HN 0.423 nan 8.290 nan 0.000 0.518 23 A N 1.332 124.098 122.820 -0.089 0.000 2.805 23 A HA 0.631 4.951 4.320 0.000 0.000 0.301 23 A C 1.500 179.017 177.584 -0.112 0.000 1.557 23 A CA 1.338 53.310 52.037 -0.109 0.000 1.254 23 A CB -0.382 18.399 19.000 -0.364 0.000 1.114 23 A HN 1.265 nan 8.150 nan 0.000 0.553 24 T N -0.682 113.858 114.554 -0.024 0.000 3.060 24 T HA 0.274 4.624 4.350 0.000 0.000 0.249 24 T C 0.241 174.948 174.700 0.011 0.000 1.079 24 T CA -0.043 62.043 62.100 -0.023 0.000 1.013 24 T CB -0.207 68.654 68.868 -0.012 0.000 0.975 24 T HN 0.197 nan 8.240 nan 0.000 0.518 25 L N 2.779 124.040 121.223 0.063 0.000 2.276 25 L HA 0.487 4.827 4.340 0.000 0.000 0.286 25 L C 0.384 177.308 176.870 0.090 0.000 1.061 25 L CA -0.655 54.230 54.840 0.075 0.000 0.807 25 L CB 1.009 43.117 42.059 0.082 0.000 1.177 25 L HN 0.105 nan 8.230 nan 0.000 0.429 26 S N 1.822 117.528 115.700 0.011 0.000 2.558 26 S HA 0.628 5.098 4.470 0.000 0.000 0.288 26 S C 0.584 175.038 174.600 -0.242 0.000 1.318 26 S CA 0.365 58.485 58.200 -0.135 0.000 1.056 26 S CB 0.620 63.786 63.200 -0.057 0.000 0.853 26 S HN 1.007 nan 8.310 nan 0.000 0.505 27 G N 1.431 109.805 108.800 -0.710 0.000 2.344 27 G HA2 0.264 4.224 3.960 0.000 0.000 0.282 27 G HA3 0.264 4.224 3.960 0.000 0.000 0.282 27 G C -2.247 172.200 174.900 -0.755 0.000 1.281 27 G CA -1.128 43.603 45.100 -0.614 0.000 0.877 27 G HN 0.574 nan 8.290 nan 0.000 0.494 28 W N 0.785 121.868 121.300 -0.361 0.000 2.331 28 W HA 0.731 5.391 4.660 0.000 0.000 0.306 28 W C -0.570 175.660 176.519 -0.481 0.000 1.162 28 W CA -0.174 57.015 57.345 -0.259 0.000 1.232 28 W CB 0.779 30.163 29.460 -0.127 0.000 1.235 28 W HN 0.454 nan 8.180 nan 0.000 0.479 29 Y N 0.850 121.188 120.300 0.064 0.000 2.598 29 Y HA 0.385 4.935 4.550 0.000 0.000 0.340 29 Y C 0.410 176.339 175.900 0.049 0.000 1.038 29 Y CA -1.277 56.869 58.100 0.076 0.000 1.100 29 Y CB 1.603 40.063 38.460 -0.001 0.000 1.281 29 Y HN 0.186 nan 8.280 nan 0.000 0.488 30 H N 2.182 121.380 119.070 0.212 0.000 2.489 30 H HA 0.420 4.976 4.556 0.000 0.000 0.322 30 H C -0.779 174.616 175.328 0.112 0.000 1.091 30 H CA -0.352 55.777 56.048 0.135 0.000 1.291 30 H CB 1.264 31.078 29.762 0.086 0.000 1.436 30 H HN 0.385 nan 8.280 nan 0.000 0.480 31 L N 1.778 123.092 121.223 0.152 0.000 2.352 31 L HA 0.294 4.634 4.340 0.000 0.000 0.269 31 L C 0.035 176.971 176.870 0.110 0.000 1.034 31 L CA -0.719 54.189 54.840 0.114 0.000 0.806 31 L CB 1.798 43.910 42.059 0.088 0.000 1.244 31 L HN 0.528 nan 8.230 nan 0.000 0.447 32 C N 2.858 122.207 119.300 0.083 0.000 2.301 32 C HA 0.520 4.980 4.460 0.000 0.000 0.323 32 C C 0.189 175.209 174.990 0.050 0.000 1.265 32 C CA -0.726 58.332 59.018 0.065 0.000 1.503 32 C CB -0.172 27.600 27.740 0.052 0.000 2.195 32 C HN 0.548 nan 8.230 nan 0.000 0.477 33 L N 7.791 129.037 121.223 0.039 0.000 2.418 33 L HA 0.316 4.656 4.340 0.000 0.000 0.265 33 L C -0.990 175.892 176.870 0.019 0.000 1.143 33 L CA -1.261 53.593 54.840 0.023 0.000 0.809 33 L CB 0.585 42.648 42.059 0.006 0.000 1.124 33 L HN 0.471 nan 8.230 nan 0.000 0.456 34 P HA -0.281 nan 4.420 nan 0.000 0.222 34 P C 0.959 178.264 177.300 0.009 0.000 1.159 34 P CA 1.686 64.791 63.100 0.009 0.000 0.920 34 P CB -0.089 31.609 31.700 -0.003 0.000 0.793 35 E N -1.125 119.080 120.200 0.008 0.000 2.515 35 E HA 0.018 4.368 4.350 0.000 0.000 0.201 35 E C 1.292 177.901 176.600 0.015 0.000 1.071 35 E CA 0.786 57.194 56.400 0.013 0.000 0.880 35 E CB -1.011 28.698 29.700 0.015 0.000 0.828 35 E HN 0.290 nan 8.360 nan 0.000 0.540 36 G N 1.811 110.621 108.800 0.017 0.000 2.176 36 G HA2 -0.374 3.586 3.960 0.000 0.000 0.253 36 G HA3 -0.374 3.586 3.960 0.000 0.000 0.253 36 G C 0.317 175.232 174.900 0.025 0.000 0.979 36 G CA 0.152 45.263 45.100 0.020 0.000 0.641 36 G HN 0.378 nan 8.290 nan 0.000 0.530 37 R N 1.131 121.647 120.500 0.027 0.000 2.370 37 R HA 0.570 4.910 4.340 0.000 0.000 0.309 37 R C 0.843 177.173 176.300 0.050 0.000 1.059 37 R CA 0.392 56.512 56.100 0.033 0.000 0.981 37 R CB 0.179 30.494 30.300 0.026 0.000 0.972 37 R HN 0.570 nan 8.270 nan 0.000 0.437 38 A N 4.869 127.733 122.820 0.073 0.000 2.401 38 A HA 0.282 4.602 4.320 0.000 0.000 0.259 38 A C -0.870 176.804 177.584 0.151 0.000 1.103 38 A CA -0.444 51.674 52.037 0.134 0.000 0.789 38 A CB 0.580 19.680 19.000 0.166 0.000 1.035 38 A HN 0.622 nan 8.150 nan 0.000 0.491 39 L N 4.904 126.199 121.223 0.120 0.000 2.372 39 L HA 0.582 4.922 4.340 0.000 0.000 0.274 39 L C -2.655 174.150 176.870 -0.107 0.000 0.988 39 L CA -2.005 52.845 54.840 0.017 0.000 0.833 39 L CB 1.981 44.042 42.059 0.003 0.000 1.236 39 L HN 0.333 nan 8.230 nan 0.000 0.410 40 P HA 0.271 nan 4.420 nan 0.000 0.271 40 P C -1.184 176.156 177.300 0.067 0.000 1.220 40 P CA -0.012 62.869 63.100 -0.366 0.000 0.768 40 P CB 0.953 32.425 31.700 -0.380 0.000 0.848 41 V N 0.849 120.861 119.914 0.163 0.000 3.114 41 V HA 0.587 4.707 4.120 0.000 0.000 0.308 41 V C -1.113 174.826 176.094 -0.260 0.000 1.168 41 V CA -1.232 61.111 62.300 0.071 0.000 1.015 41 V CB 2.107 33.948 31.823 0.030 0.000 1.050 41 V HN 0.269 nan 8.190 nan 0.000 0.433 42 F N 2.768 122.162 119.950 -0.927 0.000 2.411 42 F HA 0.699 5.226 4.527 0.000 0.000 0.355 42 F C 0.149 175.752 175.800 -0.327 0.000 1.117 42 F CA -0.331 57.044 58.000 -1.040 0.000 1.139 42 F CB 0.480 38.691 39.000 -1.314 0.000 1.120 42 F HN 0.744 nan 8.300 nan 0.000 0.493 43 c N 5.786 124.020 118.600 -0.609 0.000 2.273 43 c HA 0.246 4.816 4.570 0.000 0.000 0.328 43 c C -0.208 173.621 174.090 -0.436 0.000 1.275 43 c CA -0.958 55.184 56.329 -0.312 0.000 1.704 43 c CB 0.258 42.631 42.510 -0.229 0.000 2.326 43 c HN 0.658 nan 8.230 nan 0.000 0.517 44 D N 3.874 124.243 120.400 -0.052 0.000 2.339 44 D HA 0.191 4.831 4.640 0.000 0.000 0.241 44 D C 0.427 176.776 176.300 0.081 0.000 1.183 44 D CA -0.187 53.862 54.000 0.082 0.000 0.859 44 D CB 0.775 41.728 40.800 0.255 0.000 1.067 44 D HN 0.378 nan 8.370 nan 0.000 0.484 45 M N 2.979 122.586 119.600 0.011 0.000 2.493 45 M HA 0.112 4.592 4.480 0.000 0.000 0.244 45 M C 0.475 176.797 176.300 0.037 0.000 1.182 45 M CA 0.090 55.386 55.300 -0.006 0.000 0.981 45 M CB -0.079 32.487 32.600 -0.058 0.000 1.551 45 M HN 0.377 nan 8.290 nan 0.000 0.476 46 D N -0.134 120.318 120.400 0.086 0.000 2.932 46 D HA 0.052 4.692 4.640 0.000 0.000 0.294 46 D C -0.025 176.340 176.300 0.109 0.000 1.119 46 D CA 0.645 54.691 54.000 0.077 0.000 0.980 46 D CB 0.655 41.492 40.800 0.062 0.000 1.361 46 D HN 0.031 nan 8.370 nan 0.000 0.466 47 T N 2.378 117.013 114.554 0.136 0.000 2.908 47 T HA -0.003 4.347 4.350 0.000 0.000 0.301 47 T C -0.145 174.703 174.700 0.246 0.000 1.019 47 T CA 0.359 62.512 62.100 0.087 0.000 1.152 47 T CB 0.574 69.391 68.868 -0.086 0.000 0.966 47 T HN 0.141 nan 8.240 nan 0.000 0.540 48 E N 1.473 121.756 120.200 0.137 0.000 2.365 48 E HA -0.289 4.062 4.350 0.000 0.000 0.237 48 E C 1.166 177.877 176.600 0.185 0.000 1.238 48 E CA 1.324 57.836 56.400 0.188 0.000 0.718 48 E CB -1.694 28.204 29.700 0.330 0.000 1.218 48 E HN 1.291 nan 8.360 nan 0.000 0.387 49 G N -1.835 107.033 108.800 0.113 0.000 2.175 49 G HA2 -0.051 3.909 3.960 0.000 0.000 0.244 49 G HA3 -0.051 3.909 3.960 0.000 0.000 0.244 49 G C 0.725 175.645 174.900 0.034 0.000 0.982 49 G CA 0.707 45.835 45.100 0.047 0.000 0.641 49 G HN 1.542 nan 8.290 nan 0.000 0.527 50 G N -1.237 107.640 108.800 0.129 0.000 2.846 50 G HA2 0.469 4.429 3.960 0.000 0.000 0.660 50 G HA3 0.469 4.429 3.960 0.000 0.000 0.660 50 G C 1.487 176.329 174.900 -0.096 0.000 1.464 50 G CA 1.107 46.267 45.100 0.100 0.000 0.891 50 G HN 2.581 nan 8.290 nan 0.000 0.552 51 G N -1.943 106.799 108.800 -0.096 0.000 2.143 51 G HA2 -0.059 3.901 3.960 0.000 0.000 0.175 51 G HA3 -0.059 3.901 3.960 0.000 0.000 0.175 51 G C 0.170 174.910 174.900 -0.267 0.000 1.004 51 G CA 0.587 45.549 45.100 -0.230 0.000 0.671 51 G HN 1.499 nan 8.290 nan 0.000 0.512 52 W N 0.327 121.616 121.300 -0.019 0.000 2.338 52 W HA 0.674 5.334 4.660 0.000 0.000 0.307 52 W C 0.712 177.263 176.519 0.054 0.000 1.167 52 W CA -0.933 56.433 57.345 0.036 0.000 1.208 52 W CB 0.956 30.439 29.460 0.039 0.000 1.228 52 W HN 0.153 nan 8.180 nan 0.000 0.499 53 L N 5.077 126.500 121.223 0.333 0.000 2.283 53 L HA 0.324 4.664 4.340 0.000 0.000 0.287 53 L C -0.324 176.729 176.870 0.306 0.000 1.073 53 L CA -0.511 54.493 54.840 0.272 0.000 0.822 53 L CB 0.247 42.480 42.059 0.291 0.000 1.186 53 L HN 0.141 nan 8.230 nan 0.000 0.436 54 V N 6.590 126.659 119.914 0.259 0.000 2.427 54 V HA -0.004 4.116 4.120 0.000 0.000 0.268 54 V C 0.653 176.887 176.094 0.234 0.000 1.046 54 V CA -0.028 62.371 62.300 0.166 0.000 0.970 54 V CB 0.566 32.498 31.823 0.181 0.000 1.001 54 V HN 0.763 nan 8.190 nan 0.000 0.476 55 F N 1.588 121.539 119.950 0.002 0.000 2.695 55 F HA 0.501 5.028 4.527 0.000 0.000 0.303 55 F C 0.543 176.193 175.800 -0.249 0.000 1.091 55 F CA -0.112 57.848 58.000 -0.067 0.000 1.300 55 F CB 0.369 39.184 39.000 -0.309 0.000 1.071 55 F HN 0.433 nan 8.300 nan 0.000 0.578 56 Q N 1.833 121.217 119.800 -0.695 0.000 2.320 56 Q HA 0.440 4.780 4.340 0.000 0.000 0.272 56 Q C -1.756 173.787 176.000 -0.763 0.000 1.023 56 Q CA -0.504 54.906 55.803 -0.654 0.000 0.855 56 Q CB 2.875 31.440 28.738 -0.288 0.000 1.367 56 Q HN 0.568 nan 8.270 nan 0.000 0.406 57 R N 2.695 122.722 120.500 -0.789 0.000 2.522 57 R HA 0.509 4.849 4.340 0.000 0.000 0.283 57 R C -1.274 174.845 176.300 -0.301 0.000 1.074 57 R CA -0.506 55.265 56.100 -0.548 0.000 0.925 57 R CB 1.184 31.108 30.300 -0.626 0.000 1.205 57 R HN 0.491 nan 8.270 nan 0.000 0.436 58 R N 3.280 123.630 120.500 -0.249 0.000 2.637 58 R HA 0.431 4.771 4.340 0.000 0.000 0.291 58 R C -1.058 175.153 176.300 -0.148 0.000 0.963 58 R CA -0.694 55.281 56.100 -0.208 0.000 0.901 58 R CB 2.127 32.304 30.300 -0.204 0.000 1.160 58 R HN 0.916 nan 8.270 nan 0.000 0.457 59 Q N 0.044 119.716 119.800 -0.214 0.000 2.805 59 Q HA 0.116 4.456 4.340 0.000 0.000 0.257 59 Q C -0.819 174.942 176.000 -0.399 0.000 0.977 59 Q CA -0.166 55.529 55.803 -0.180 0.000 0.901 59 Q CB 1.029 29.707 28.738 -0.100 0.000 1.778 59 Q HN 0.463 nan 8.270 nan 0.000 0.441 60 D N 1.226 121.428 120.400 -0.330 0.000 3.324 60 D HA -0.309 4.331 4.640 0.000 0.000 0.183 60 D C 1.038 176.992 176.300 -0.576 0.000 1.646 60 D CA 3.648 57.476 54.000 -0.286 0.000 2.139 60 D CB -1.667 39.070 40.800 -0.104 0.000 1.346 60 D HN 2.123 nan 8.370 nan 0.000 0.405 61 G N -1.052 107.196 108.800 -0.921 0.000 2.137 61 G HA2 -0.214 3.746 3.960 0.000 0.000 0.237 61 G HA3 -0.214 3.746 3.960 0.000 0.000 0.237 61 G C 0.861 175.710 174.900 -0.085 0.000 1.002 61 G CA 1.352 46.108 45.100 -0.573 0.000 0.702 61 G HN 1.587 nan 8.290 nan 0.000 0.515 62 S N -1.806 113.858 115.700 -0.059 0.000 2.515 62 S HA 0.389 4.859 4.470 0.000 0.000 0.231 62 S C 0.794 175.449 174.600 0.091 0.000 0.987 62 S CA 0.834 59.053 58.200 0.032 0.000 0.936 62 S CB 0.744 63.958 63.200 0.024 0.000 0.766 62 S HN 0.920 nan 8.310 nan 0.000 0.528 63 V N 2.490 122.498 119.914 0.157 0.000 2.448 63 V HA 0.376 4.496 4.120 0.000 0.000 0.295 63 V C -0.561 175.730 176.094 0.329 0.000 1.025 63 V CA -1.080 61.358 62.300 0.229 0.000 0.859 63 V CB 1.682 33.677 31.823 0.287 0.000 0.988 63 V HN 0.191 nan 8.190 nan 0.000 0.431 64 D N 2.663 123.176 120.400 0.188 0.000 2.383 64 D HA 0.177 4.817 4.640 0.000 0.000 0.252 64 D C -0.018 176.352 176.300 0.117 0.000 1.166 64 D CA 0.220 54.331 54.000 0.184 0.000 0.879 64 D CB 0.856 41.699 40.800 0.072 0.000 1.164 64 D HN 0.389 nan 8.370 nan 0.000 0.462 65 F N 2.842 122.888 119.950 0.160 0.000 2.661 65 F HA 0.228 4.755 4.527 0.000 0.000 0.306 65 F C 0.368 176.313 175.800 0.242 0.000 1.094 65 F CA -0.601 57.540 58.000 0.234 0.000 1.254 65 F CB 0.167 39.376 39.000 0.347 0.000 1.040 65 F HN 0.265 nan 8.300 nan 0.000 0.562 66 F N 3.649 123.642 119.950 0.071 0.000 2.451 66 F HA 0.426 4.953 4.527 0.000 0.000 0.356 66 F C 0.210 176.093 175.800 0.138 0.000 1.178 66 F CA -0.682 57.307 58.000 -0.018 0.000 1.210 66 F CB -0.445 38.319 39.000 -0.392 0.000 1.504 66 F HN -0.209 nan 8.300 nan 0.000 0.598 67 R N 1.730 122.263 120.500 0.055 0.000 2.912 67 R HA 0.455 4.795 4.340 0.000 0.000 0.262 67 R C -0.088 176.134 176.300 -0.130 0.000 1.057 67 R CA -0.761 55.301 56.100 -0.064 0.000 0.981 67 R CB 1.453 31.431 30.300 -0.538 0.000 1.201 67 R HN 0.507 nan 8.270 nan 0.000 0.484 68 S N -0.068 115.491 115.700 -0.235 0.000 2.608 68 S HA 0.025 4.495 4.470 0.000 0.000 0.261 68 S C 1.205 175.802 174.600 -0.006 0.000 1.314 68 S CA -0.778 57.197 58.200 -0.375 0.000 0.992 68 S CB 0.731 63.835 63.200 -0.160 0.000 0.935 68 S HN 0.774 nan 8.310 nan 0.000 0.564 69 W N 1.395 122.611 121.300 -0.140 0.000 2.317 69 W HA -0.218 4.442 4.660 0.000 0.000 0.318 69 W C 2.040 178.633 176.519 0.123 0.000 1.227 69 W CA 2.104 59.486 57.345 0.062 0.000 1.269 69 W CB -0.873 28.629 29.460 0.069 0.000 1.155 69 W HN 0.710 nan 8.180 nan 0.000 0.484 70 S N 0.263 116.083 115.700 0.201 0.000 2.423 70 S HA -0.139 4.331 4.470 0.000 0.000 0.231 70 S C 1.925 176.539 174.600 0.023 0.000 1.014 70 S CA 1.425 59.687 58.200 0.103 0.000 0.965 70 S CB -0.229 63.055 63.200 0.140 0.000 0.785 70 S HN 0.203 nan 8.310 nan 0.000 0.495 71 S N 0.206 115.911 115.700 0.009 0.000 2.357 71 S HA -0.015 4.455 4.470 0.000 0.000 0.221 71 S C 1.530 176.156 174.600 0.045 0.000 1.031 71 S CA 0.912 59.101 58.200 -0.019 0.000 0.982 71 S CB -0.406 62.684 63.200 -0.184 0.000 0.853 71 S HN 0.558 nan 8.310 nan 0.000 0.458 72 Y N 1.737 122.040 120.300 0.005 0.000 2.274 72 Y HA -0.056 4.494 4.550 0.000 0.000 0.290 72 Y C 2.577 178.373 175.900 -0.173 0.000 1.145 72 Y CA 1.242 59.304 58.100 -0.063 0.000 1.203 72 Y CB -0.169 38.136 38.460 -0.258 0.000 0.984 72 Y HN 0.114 nan 8.280 nan 0.000 0.533 73 R N -0.090 120.286 120.500 -0.207 0.000 2.075 73 R HA -0.141 4.199 4.340 0.000 0.000 0.232 73 R C 2.151 178.362 176.300 -0.147 0.000 1.126 73 R CA 1.355 57.261 56.100 -0.324 0.000 0.963 73 R CB -0.298 29.873 30.300 -0.215 0.000 0.858 73 R HN 0.289 nan 8.270 nan 0.000 0.435 74 A N -0.173 122.624 122.820 -0.038 0.000 2.044 74 A HA 0.312 4.632 4.320 0.000 0.000 0.213 74 A C 0.734 178.321 177.584 0.005 0.000 1.169 74 A CA 0.804 52.835 52.037 -0.009 0.000 0.724 74 A CB 0.028 19.038 19.000 0.017 0.000 0.840 74 A HN 0.591 nan 8.150 nan 0.000 0.463 75 G N -1.472 107.371 108.800 0.072 0.000 2.690 75 G HA2 0.328 4.288 3.960 0.000 0.000 0.686 75 G HA3 0.328 4.288 3.960 0.000 0.000 0.686 75 G C -0.538 174.409 174.900 0.079 0.000 1.277 75 G CA -0.329 44.792 45.100 0.035 0.000 0.799 75 G HN 1.824 nan 8.290 nan 0.000 0.613 76 F N -1.476 118.459 119.950 -0.026 0.000 2.770 76 F HA 0.905 5.432 4.527 0.000 0.000 0.313 76 F C 0.636 176.404 175.800 -0.053 0.000 1.154 76 F CA 0.118 58.060 58.000 -0.097 0.000 0.923 76 F CB 0.963 39.836 39.000 -0.211 0.000 1.301 76 F HN 2.531 nan 8.300 nan 0.000 0.449 77 G N 1.604 110.522 108.800 0.198 0.000 2.384 77 G HA2 0.230 4.190 3.960 0.000 0.000 0.204 77 G HA3 0.230 4.190 3.960 0.000 0.000 0.204 77 G C -2.219 172.719 174.900 0.063 0.000 1.237 77 G CA -0.423 44.767 45.100 0.149 0.000 1.060 77 G HN 1.278 nan 8.290 nan 0.000 0.514 78 N N -0.126 118.630 118.700 0.093 0.000 2.295 78 N HA 0.448 5.188 4.740 0.000 0.000 0.293 78 N C 1.051 176.546 175.510 -0.024 0.000 1.040 78 N CA -0.390 52.659 53.050 -0.001 0.000 0.840 78 N CB 1.994 40.504 38.487 0.039 0.000 1.468 78 N HN 0.634 nan 8.380 nan 0.000 0.478 79 Q N 1.184 120.806 119.800 -0.298 0.000 2.135 79 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 79 Q C 0.294 176.329 176.000 0.058 0.000 0.981 79 Q CA 1.629 57.116 55.803 -0.527 0.000 0.856 79 Q CB 0.177 28.150 28.738 -1.274 0.000 0.902 79 Q HN 0.623 nan 8.270 nan 0.000 0.425 80 E N -0.133 120.074 120.200 0.012 0.000 2.265 80 E HA -0.135 4.215 4.350 0.000 0.000 0.196 80 E C 1.453 178.129 176.600 0.126 0.000 0.996 80 E CA 1.362 57.818 56.400 0.093 0.000 0.832 80 E CB 0.156 29.877 29.700 0.036 0.000 0.756 80 E HN 0.383 nan 8.360 nan 0.000 0.491 81 S N -1.518 114.276 115.700 0.156 0.000 4.406 81 S HA 0.231 4.701 4.470 0.000 0.000 0.160 81 S C -0.117 174.586 174.600 0.171 0.000 0.981 81 S CA -0.759 57.516 58.200 0.125 0.000 1.170 81 S CB 0.569 63.814 63.200 0.076 0.000 1.909 81 S HN -0.036 nan 8.310 nan 0.000 0.836 82 E N 0.766 121.089 120.200 0.205 0.000 2.227 82 E HA 0.724 5.074 4.350 0.000 0.000 0.268 82 E C -1.400 175.428 176.600 0.380 0.000 0.907 82 E CA -0.856 55.681 56.400 0.229 0.000 0.786 82 E CB 2.210 32.068 29.700 0.263 0.000 1.191 82 E HN 0.575 nan 8.360 nan 0.000 0.411 83 F N -1.361 118.733 119.950 0.240 0.000 2.773 83 F HA 0.553 5.080 4.527 0.000 0.000 0.314 83 F C -2.051 173.775 175.800 0.043 0.000 1.160 83 F CA -1.156 56.855 58.000 0.018 0.000 0.920 83 F CB 1.335 40.345 39.000 0.017 0.000 1.323 83 F HN 0.540 nan 8.300 nan 0.000 0.457 84 W N 4.738 125.793 121.300 -0.408 0.000 2.715 84 W HA 0.416 5.076 4.660 0.000 0.000 0.331 84 W C -0.542 175.908 176.519 -0.115 0.000 1.031 84 W CA -0.943 56.204 57.345 -0.331 0.000 1.237 84 W CB 2.252 31.212 29.460 -0.832 0.000 1.378 84 W HN 0.875 nan 8.180 nan 0.000 0.454 85 L N 5.332 126.348 121.223 -0.346 0.000 2.141 85 L HA 0.261 4.601 4.340 0.000 0.000 0.209 85 L C 0.748 177.447 176.870 -0.286 0.000 1.094 85 L CA 2.438 57.172 54.840 -0.177 0.000 0.763 85 L CB -0.555 41.465 42.059 -0.065 0.000 0.908 85 L HN 0.666 nan 8.230 nan 0.000 0.437 86 G N -1.189 107.307 108.800 -0.507 0.000 3.101 86 G HA2 -0.170 3.790 3.960 0.000 0.000 0.672 86 G HA3 -0.170 3.790 3.960 0.000 0.000 0.672 86 G C -0.059 174.675 174.900 -0.277 0.000 1.331 86 G CA -0.140 44.840 45.100 -0.201 0.000 0.925 86 G HN 0.063 nan 8.290 nan 0.000 0.596 87 N N 0.435 118.976 118.700 -0.265 0.000 2.120 87 N HA -0.101 4.639 4.740 0.000 0.000 0.188 87 N C 2.007 177.095 175.510 -0.703 0.000 1.024 87 N CA 1.597 54.258 53.050 -0.648 0.000 0.852 87 N CB -0.032 37.674 38.487 -1.302 0.000 1.003 87 N HN 0.766 nan 8.380 nan 0.000 0.424 88 E N 1.236 121.099 120.200 -0.562 0.000 2.077 88 E HA -0.077 4.273 4.350 0.000 0.000 0.193 88 E C 1.451 178.012 176.600 -0.065 0.000 0.989 88 E CA 1.146 57.461 56.400 -0.142 0.000 0.800 88 E CB -0.257 29.438 29.700 -0.008 0.000 0.746 88 E HN 0.224 nan 8.360 nan 0.000 0.452 89 N N 0.235 118.852 118.700 -0.139 0.000 2.043 89 N HA -0.165 4.575 4.740 0.000 0.000 0.193 89 N C 1.964 177.354 175.510 -0.199 0.000 1.037 89 N CA 1.423 54.388 53.050 -0.142 0.000 0.851 89 N CB -0.481 37.914 38.487 -0.154 0.000 1.027 89 N HN 0.230 nan 8.380 nan 0.000 0.422 90 L N 0.414 121.480 121.223 -0.262 0.000 2.012 90 L HA -0.215 4.125 4.340 0.000 0.000 0.210 90 L C 2.520 179.255 176.870 -0.224 0.000 1.073 90 L CA 1.373 56.025 54.840 -0.314 0.000 0.748 90 L CB -0.739 41.112 42.059 -0.346 0.000 0.891 90 L HN 0.430 nan 8.230 nan 0.000 0.431 91 H N -0.054 118.909 119.070 -0.178 0.000 2.319 91 H HA -0.197 4.359 4.556 0.000 0.000 0.297 91 H C 2.211 177.483 175.328 -0.093 0.000 1.097 91 H CA 1.786 57.787 56.048 -0.077 0.000 1.285 91 H CB 0.270 30.099 29.762 0.111 0.000 1.368 91 H HN 0.375 nan 8.280 nan 0.000 0.495 92 Q N 0.708 120.349 119.800 -0.265 0.000 2.050 92 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 92 Q C 2.922 178.771 176.000 -0.253 0.000 0.980 92 Q CA 0.939 56.575 55.803 -0.279 0.000 0.840 92 Q CB -0.466 28.201 28.738 -0.118 0.000 0.898 92 Q HN 0.525 nan 8.270 nan 0.000 0.424 93 L N -0.100 120.955 121.223 -0.280 0.000 2.081 93 L HA -0.167 4.173 4.340 0.000 0.000 0.212 93 L C 2.012 178.625 176.870 -0.428 0.000 1.080 93 L CA 1.288 55.908 54.840 -0.366 0.000 0.754 93 L CB -0.296 41.371 42.059 -0.653 0.000 0.893 93 L HN 0.157 nan 8.230 nan 0.000 0.433 94 T N -0.695 113.583 114.554 -0.460 0.000 3.176 94 T HA 0.192 4.542 4.350 0.000 0.000 0.263 94 T C 1.191 175.797 174.700 -0.157 0.000 1.021 94 T CA -0.178 61.658 62.100 -0.440 0.000 0.905 94 T CB 0.134 68.736 68.868 -0.444 0.000 1.057 94 T HN 0.200 nan 8.240 nan 0.000 0.558 95 L N -1.012 120.120 121.223 -0.152 0.000 2.416 95 L HA 0.512 4.852 4.340 0.000 0.000 0.216 95 L C 0.625 177.498 176.870 0.006 0.000 1.098 95 L CA 0.520 55.297 54.840 -0.106 0.000 0.840 95 L CB -0.232 41.693 42.059 -0.224 0.000 0.981 95 L HN -0.019 nan 8.230 nan 0.000 0.462 96 Q N 0.876 120.722 119.800 0.077 0.000 2.316 96 Q HA 0.607 4.947 4.340 0.000 0.000 0.264 96 Q C -0.062 176.109 176.000 0.284 0.000 0.987 96 Q CA -0.096 55.785 55.803 0.130 0.000 0.852 96 Q CB 2.177 30.970 28.738 0.091 0.000 1.287 96 Q HN 0.407 nan 8.270 nan 0.000 0.448 97 G N 0.115 109.025 108.800 0.182 0.000 2.606 97 G HA2 0.419 4.379 3.960 0.000 0.000 0.262 97 G HA3 0.419 4.379 3.960 0.000 0.000 0.262 97 G C 0.094 175.055 174.900 0.102 0.000 1.394 97 G CA 0.103 45.339 45.100 0.227 0.000 1.044 97 G HN 1.040 nan 8.290 nan 0.000 0.553 98 N N -2.040 116.728 118.700 0.114 0.000 2.663 98 N HA -0.126 4.614 4.740 0.000 0.000 0.263 98 N C -0.531 174.887 175.510 -0.153 0.000 1.109 98 N CA 1.271 54.307 53.050 -0.024 0.000 0.701 98 N CB -2.225 36.184 38.487 -0.131 0.000 0.879 98 N HN 0.771 nan 8.380 nan 0.000 0.550 99 W N 0.481 121.817 121.300 0.060 0.000 2.424 99 W HA 0.539 5.199 4.660 0.000 0.000 0.318 99 W C 0.515 177.129 176.519 0.157 0.000 1.016 99 W CA -0.895 56.502 57.345 0.086 0.000 1.268 99 W CB 1.005 30.535 29.460 0.115 0.000 1.297 99 W HN 0.602 nan 8.180 nan 0.000 0.428 100 E N 2.943 123.318 120.200 0.291 0.000 2.373 100 E HA 0.249 4.599 4.350 0.000 0.000 0.267 100 E C -1.033 175.853 176.600 0.476 0.000 1.032 100 E CA -0.619 55.990 56.400 0.348 0.000 0.889 100 E CB 1.023 30.890 29.700 0.279 0.000 0.984 100 E HN 0.482 nan 8.360 nan 0.000 0.425 101 L N 4.747 126.251 121.223 0.468 0.000 2.309 101 L HA 0.412 4.752 4.340 0.000 0.000 0.282 101 L C -0.731 176.332 176.870 0.321 0.000 1.036 101 L CA -0.201 54.873 54.840 0.390 0.000 0.806 101 L CB 1.271 43.525 42.059 0.325 0.000 1.220 101 L HN 0.547 nan 8.230 nan 0.000 0.429 102 R N 4.244 124.795 120.500 0.085 0.000 2.513 102 R HA 0.716 5.056 4.340 0.000 0.000 0.301 102 R C -2.000 174.127 176.300 -0.288 0.000 0.968 102 R CA -0.654 55.246 56.100 -0.334 0.000 0.872 102 R CB 1.707 31.513 30.300 -0.823 0.000 1.177 102 R HN 0.570 nan 8.270 nan 0.000 0.444 103 V N 3.926 123.682 119.914 -0.264 0.000 2.459 103 V HA 0.373 4.493 4.120 0.000 0.000 0.295 103 V C -0.376 175.513 176.094 -0.342 0.000 1.029 103 V CA -0.661 61.462 62.300 -0.294 0.000 0.874 103 V CB 1.701 33.335 31.823 -0.317 0.000 0.985 103 V HN 0.805 nan 8.190 nan 0.000 0.438 104 E N 4.970 124.962 120.200 -0.348 0.000 2.176 104 E HA 0.691 5.041 4.350 0.000 0.000 0.267 104 E C -1.431 174.862 176.600 -0.512 0.000 0.893 104 E CA -0.594 55.597 56.400 -0.348 0.000 0.761 104 E CB 2.396 32.004 29.700 -0.154 0.000 1.133 104 E HN 0.495 nan 8.360 nan 0.000 0.409 105 L N 2.094 122.915 121.223 -0.671 0.000 2.381 105 L HA 0.521 4.861 4.340 0.000 0.000 0.268 105 L C -0.448 176.181 176.870 -0.402 0.000 0.997 105 L CA -0.704 53.715 54.840 -0.703 0.000 0.818 105 L CB 2.131 43.447 42.059 -1.239 0.000 1.310 105 L HN 0.533 nan 8.230 nan 0.000 0.416 106 E N 1.894 122.000 120.200 -0.157 0.000 2.265 106 E HA 0.230 4.580 4.350 0.000 0.000 0.262 106 E C -1.301 175.301 176.600 0.004 0.000 0.889 106 E CA -0.692 55.672 56.400 -0.060 0.000 0.789 106 E CB 1.531 31.158 29.700 -0.121 0.000 1.221 106 E HN 0.685 nan 8.360 nan 0.000 0.414 107 D N 2.229 122.623 120.400 -0.011 0.000 2.314 107 D HA -0.057 4.584 4.640 0.000 0.000 0.252 107 D C 0.477 176.640 176.300 -0.227 0.000 1.295 107 D CA -0.061 53.820 54.000 -0.198 0.000 0.995 107 D CB 0.297 41.016 40.800 -0.136 0.000 1.125 107 D HN 0.414 nan 8.370 nan 0.000 0.537 108 F N -1.314 118.606 119.950 -0.050 0.000 2.748 108 F HA 0.157 4.684 4.527 0.000 0.000 0.299 108 F C 1.453 177.246 175.800 -0.011 0.000 1.154 108 F CA 0.338 58.322 58.000 -0.025 0.000 1.446 108 F CB -0.413 38.563 39.000 -0.040 0.000 1.112 108 F HN 0.287 nan 8.300 nan 0.000 0.584 109 N N -1.381 117.384 118.700 0.107 0.000 2.407 109 N HA 0.257 4.997 4.740 0.000 0.000 0.182 109 N C 1.335 176.866 175.510 0.034 0.000 1.079 109 N CA 0.695 53.786 53.050 0.068 0.000 0.882 109 N CB 0.664 39.182 38.487 0.051 0.000 1.106 109 N HN 0.104 nan 8.380 nan 0.000 0.461 110 G N 0.279 109.083 108.800 0.008 0.000 2.200 110 G HA2 -0.184 3.776 3.960 0.000 0.000 0.145 110 G HA3 -0.184 3.776 3.960 0.000 0.000 0.145 110 G C -0.915 173.977 174.900 -0.014 0.000 1.021 110 G CA -0.780 44.316 45.100 -0.007 0.000 0.720 110 G HN 0.181 nan 8.290 nan 0.000 0.494 111 N N 1.349 120.039 118.700 -0.016 0.000 2.452 111 N HA 0.453 5.193 4.740 0.000 0.000 0.266 111 N C 0.472 175.941 175.510 -0.068 0.000 1.175 111 N CA 0.098 53.135 53.050 -0.023 0.000 0.945 111 N CB 0.475 38.956 38.487 -0.010 0.000 1.063 111 N HN 0.325 nan 8.380 nan 0.000 0.472 112 R N 1.426 121.859 120.500 -0.111 0.000 2.312 112 R HA 0.421 4.762 4.340 0.000 0.000 0.311 112 R C -0.200 175.775 176.300 -0.542 0.000 1.004 112 R CA -0.540 55.373 56.100 -0.313 0.000 0.902 112 R CB 0.971 31.128 30.300 -0.238 0.000 1.073 112 R HN 0.526 nan 8.270 nan 0.000 0.457 113 T N -0.318 113.750 114.554 -0.810 0.000 2.907 113 T HA 0.743 5.093 4.350 0.000 0.000 0.290 113 T C -0.576 173.363 174.700 -1.267 0.000 1.066 113 T CA -0.782 60.848 62.100 -0.783 0.000 1.012 113 T CB 1.179 69.877 68.868 -0.284 0.000 1.184 113 T HN 0.330 nan 8.240 nan 0.000 0.522 114 F N -0.675 119.201 119.950 -0.124 0.000 2.645 114 F HA 0.811 5.338 4.527 0.000 0.000 0.310 114 F C -0.255 175.502 175.800 -0.071 0.000 1.102 114 F CA -1.152 56.749 58.000 -0.164 0.000 0.952 114 F CB 2.055 41.030 39.000 -0.042 0.000 1.326 114 F HN 1.015 nan 8.300 nan 0.000 0.456 115 A N 0.595 123.438 122.820 0.040 0.000 2.547 115 A HA 0.828 5.148 4.320 0.000 0.000 0.297 115 A C -2.079 175.453 177.584 -0.086 0.000 1.056 115 A CA -0.587 51.573 52.037 0.206 0.000 0.688 115 A CB 1.113 20.369 19.000 0.428 0.000 1.282 115 A HN 0.869 nan 8.150 nan 0.000 0.400 116 H N -0.429 118.571 119.070 -0.117 0.000 2.717 116 H HA 0.695 5.251 4.556 0.000 0.000 0.366 116 H C -1.747 173.396 175.328 -0.309 0.000 1.132 116 H CA -0.240 55.754 56.048 -0.091 0.000 1.180 116 H CB 1.575 31.280 29.762 -0.096 0.000 1.678 116 H HN 0.609 nan 8.280 nan 0.000 0.537 117 Y N -0.220 120.269 120.300 0.314 0.000 2.457 117 Y HA 0.428 4.978 4.550 0.000 0.000 0.343 117 Y C 0.958 177.008 175.900 0.250 0.000 0.994 117 Y CA -0.865 57.411 58.100 0.294 0.000 1.031 117 Y CB 2.036 40.700 38.460 0.341 0.000 1.246 117 Y HN 0.814 nan 8.280 nan 0.000 0.449 118 A N 1.537 124.548 122.820 0.317 0.000 1.908 118 A HA -0.030 4.290 4.320 0.000 0.000 0.218 118 A C 0.955 178.685 177.584 0.244 0.000 1.181 118 A CA 2.249 54.421 52.037 0.224 0.000 0.627 118 A CB -0.613 18.482 19.000 0.158 0.000 0.818 118 A HN 0.747 nan 8.150 nan 0.000 0.445 119 T N -5.563 109.159 114.554 0.280 0.000 2.864 119 T HA 0.600 4.951 4.350 0.000 0.000 0.299 119 T C -1.033 173.868 174.700 0.334 0.000 1.166 119 T CA -0.571 61.697 62.100 0.279 0.000 1.007 119 T CB 1.684 70.665 68.868 0.188 0.000 1.219 119 T HN 0.677 nan 8.240 nan 0.000 0.506 120 F N 0.525 120.557 119.950 0.136 0.000 2.604 120 F HA 0.780 5.307 4.527 0.000 0.000 0.316 120 F C -0.872 174.907 175.800 -0.034 0.000 1.136 120 F CA -0.667 57.349 58.000 0.027 0.000 0.989 120 F CB 1.709 40.738 39.000 0.048 0.000 1.258 120 F HN 0.980 nan 8.300 nan 0.000 0.451 121 R N 6.514 126.590 120.500 -0.708 0.000 2.594 121 R HA 0.627 4.967 4.340 0.000 0.000 0.265 121 R C -2.366 173.562 176.300 -0.621 0.000 1.070 121 R CA -0.718 55.088 56.100 -0.489 0.000 0.909 121 R CB 1.860 32.052 30.300 -0.181 0.000 1.243 121 R HN 0.820 nan 8.270 nan 0.000 0.455 122 L N 4.953 125.964 121.223 -0.354 0.000 2.341 122 L HA 0.442 4.782 4.340 0.000 0.000 0.278 122 L C -0.386 176.553 176.870 0.116 0.000 1.005 122 L CA -1.064 53.695 54.840 -0.136 0.000 0.818 122 L CB 1.701 43.753 42.059 -0.012 0.000 1.259 122 L HN 0.516 nan 8.230 nan 0.000 0.418 123 L N 1.645 122.899 121.223 0.053 0.000 2.482 123 L HA 0.418 4.758 4.340 0.000 0.000 0.242 123 L C 1.167 177.836 176.870 -0.335 0.000 1.210 123 L CA 0.401 55.237 54.840 -0.007 0.000 0.819 123 L CB 0.328 42.354 42.059 -0.055 0.000 1.203 123 L HN 0.611 nan 8.230 nan 0.000 0.495 124 G N -1.021 107.395 108.800 -0.640 0.000 2.653 124 G HA2 0.107 4.067 3.960 0.000 0.000 0.265 124 G HA3 0.107 4.067 3.960 0.000 0.000 0.265 124 G C 0.595 174.964 174.900 -0.886 0.000 1.237 124 G CA -0.172 44.327 45.100 -1.001 0.000 0.946 124 G HN 0.758 nan 8.290 nan 0.000 0.522 125 E N -1.334 118.335 120.200 -0.884 0.000 2.110 125 E HA -0.148 4.202 4.350 0.000 0.000 0.193 125 E C 2.420 178.725 176.600 -0.491 0.000 0.988 125 E CA 0.941 56.829 56.400 -0.854 0.000 0.804 125 E CB -0.062 29.447 29.700 -0.318 0.000 0.745 125 E HN 0.215 nan 8.360 nan 0.000 0.458 126 V N 1.442 121.117 119.914 -0.398 0.000 2.490 126 V HA -0.185 3.935 4.120 0.000 0.000 0.250 126 V C 0.854 176.600 176.094 -0.579 0.000 1.061 126 V CA 2.132 64.204 62.300 -0.380 0.000 1.064 126 V CB -0.180 31.503 31.823 -0.232 0.000 0.670 126 V HN 0.281 nan 8.190 nan 0.000 0.461 127 D N -0.951 119.157 120.400 -0.487 0.000 2.336 127 D HA 0.096 4.736 4.640 0.000 0.000 0.228 127 D C 0.314 176.434 176.300 -0.301 0.000 1.120 127 D CA 0.087 53.853 54.000 -0.390 0.000 0.839 127 D CB -0.192 40.491 40.800 -0.195 0.000 0.932 127 D HN 0.632 nan 8.370 nan 0.000 0.509 128 H N -0.384 118.576 119.070 -0.183 0.000 2.862 128 H HA -0.228 4.328 4.556 0.000 0.000 0.290 128 H C -0.191 175.305 175.328 0.279 0.000 1.211 128 H CA 0.701 56.766 56.048 0.028 0.000 1.140 128 H CB -2.580 26.993 29.762 -0.315 0.000 1.341 128 H HN 0.304 nan 8.280 nan 0.000 0.392 129 Y N -2.111 118.314 120.300 0.208 0.000 3.825 129 Y HA -0.300 4.250 4.550 0.000 0.000 0.221 129 Y C 1.397 177.485 175.900 0.314 0.000 1.195 129 Y CA 1.301 59.481 58.100 0.134 0.000 1.699 129 Y CB -2.083 36.363 38.460 -0.023 0.000 1.531 129 Y HN 0.662 nan 8.280 nan 0.000 0.640 130 Q N 0.890 120.882 119.800 0.320 0.000 2.304 130 Q HA 0.136 4.476 4.340 0.000 0.000 0.315 130 Q C 0.086 176.102 176.000 0.027 0.000 1.075 130 Q CA -0.256 55.701 55.803 0.256 0.000 0.988 130 Q CB 0.406 29.215 28.738 0.118 0.000 1.146 130 Q HN 0.421 nan 8.270 nan 0.000 0.383 131 L N 4.495 125.564 121.223 -0.257 0.000 2.418 131 L HA 0.351 4.691 4.340 0.000 0.000 0.274 131 L C -0.826 175.793 176.870 -0.417 0.000 1.135 131 L CA 0.639 55.042 54.840 -0.728 0.000 0.870 131 L CB 0.650 41.871 42.059 -1.398 0.000 1.154 131 L HN 0.662 nan 8.230 nan 0.000 0.462 132 A N 6.519 129.087 122.820 -0.421 0.000 2.394 132 A HA 0.569 4.889 4.320 0.000 0.000 0.333 132 A C -1.014 176.417 177.584 -0.254 0.000 1.397 132 A CA -0.491 51.392 52.037 -0.256 0.000 0.884 132 A CB 0.173 19.069 19.000 -0.172 0.000 1.147 132 A HN 0.676 nan 8.150 nan 0.000 0.505 133 L N 2.988 124.108 121.223 -0.172 0.000 2.296 133 L HA 0.732 5.072 4.340 0.000 0.000 0.286 133 L C 0.828 177.736 176.870 0.063 0.000 1.023 133 L CA 0.181 54.977 54.840 -0.073 0.000 0.812 133 L CB 1.529 43.510 42.059 -0.131 0.000 1.223 133 L HN 0.652 nan 8.230 nan 0.000 0.421 134 G N 2.703 111.594 108.800 0.152 0.000 2.611 134 G HA2 0.433 4.393 3.960 0.000 0.000 0.273 134 G HA3 0.433 4.393 3.960 0.000 0.000 0.273 134 G C -0.480 174.593 174.900 0.288 0.000 1.305 134 G CA -0.056 45.160 45.100 0.194 0.000 1.010 134 G HN 0.850 nan 8.290 nan 0.000 0.509 135 K N -0.771 119.779 120.400 0.250 0.000 2.326 135 K HA 0.409 4.729 4.320 0.000 0.000 0.275 135 K C -0.174 176.631 176.600 0.342 0.000 1.018 135 K CA -0.719 55.739 56.287 0.285 0.000 0.962 135 K CB 0.281 32.891 32.500 0.184 0.000 0.953 135 K HN 0.630 nan 8.250 nan 0.000 0.475 136 F N 3.238 123.315 119.950 0.211 0.000 2.533 136 F HA 0.149 4.677 4.527 0.000 0.000 0.378 136 F C 1.507 177.297 175.800 -0.016 0.000 1.070 136 F CA 0.591 58.562 58.000 -0.048 0.000 1.172 136 F CB 0.437 39.423 39.000 -0.022 0.000 1.085 136 F HN 0.592 nan 8.300 nan 0.000 0.552 137 S N 3.248 118.601 115.700 -0.578 0.000 2.427 137 S HA 0.207 4.677 4.470 0.000 0.000 0.224 137 S C -0.216 174.019 174.600 -0.608 0.000 1.047 137 S CA 0.505 58.460 58.200 -0.408 0.000 0.953 137 S CB -0.341 62.741 63.200 -0.196 0.000 0.824 137 S HN 0.776 nan 8.310 nan 0.000 0.502 138 E N -1.501 118.151 120.200 -0.913 0.000 2.392 138 E HA 0.587 4.937 4.350 0.000 0.000 0.281 138 E C -0.751 175.597 176.600 -0.421 0.000 1.088 138 E CA -0.996 55.010 56.400 -0.656 0.000 0.850 138 E CB 0.750 30.267 29.700 -0.306 0.000 1.267 138 E HN 0.562 nan 8.360 nan 0.000 0.438 139 G N 0.378 109.192 108.800 0.023 0.000 2.219 139 G HA2 0.300 4.260 3.960 0.000 0.000 0.304 139 G HA3 0.300 4.260 3.960 0.000 0.000 0.304 139 G C 0.226 175.343 174.900 0.361 0.000 1.712 139 G CA -0.130 45.162 45.100 0.320 0.000 0.905 139 G HN 0.854 nan 8.290 nan 0.000 0.706 140 T N -1.030 113.695 114.554 0.285 0.000 2.977 140 T HA 0.102 4.452 4.350 0.000 0.000 0.271 140 T C 2.203 177.019 174.700 0.194 0.000 1.105 140 T CA 2.099 64.330 62.100 0.218 0.000 1.116 140 T CB 0.172 69.158 68.868 0.196 0.000 0.878 140 T HN 1.381 nan 8.240 nan 0.000 0.509 141 A N 0.996 123.937 122.820 0.201 0.000 2.132 141 A HA 0.605 4.925 4.320 0.000 0.000 0.213 141 A C 1.511 179.365 177.584 0.450 0.000 1.154 141 A CA 0.471 52.631 52.037 0.205 0.000 0.753 141 A CB -0.904 18.010 19.000 -0.144 0.000 0.826 141 A HN 1.419 nan 8.150 nan 0.000 0.469 142 G N -0.480 108.584 108.800 0.439 0.000 2.829 142 G HA2 -0.088 3.872 3.960 0.000 0.000 0.628 142 G HA3 -0.088 3.872 3.960 0.000 0.000 0.628 142 G C -0.790 174.189 174.900 0.132 0.000 1.412 142 G CA -0.087 45.180 45.100 0.278 0.000 0.864 142 G HN 0.424 nan 8.290 nan 0.000 0.544 143 D N -0.346 119.721 120.400 -0.555 0.000 2.312 143 D HA 0.576 5.216 4.640 0.000 0.000 0.252 143 D C 0.866 176.970 176.300 -0.328 0.000 1.150 143 D CA 0.383 54.044 54.000 -0.565 0.000 0.870 143 D CB 0.811 41.072 40.800 -0.898 0.000 1.153 143 D HN 0.386 nan 8.370 nan 0.000 0.457 144 S N 3.079 118.478 115.700 -0.502 0.000 3.031 144 S HA 0.114 4.584 4.470 0.000 0.000 0.253 144 S C 0.572 174.948 174.600 -0.372 0.000 0.996 144 S CA -0.411 57.308 58.200 -0.803 0.000 1.098 144 S CB 0.503 62.658 63.200 -1.741 0.000 1.042 144 S HN 0.414 nan 8.310 nan 0.000 0.593 145 L N 0.265 121.492 121.223 0.007 0.000 2.948 145 L HA 0.475 4.815 4.340 0.000 0.000 0.259 145 L C 1.712 178.662 176.870 0.134 0.000 1.136 145 L CA 0.768 55.738 54.840 0.218 0.000 0.959 145 L CB -0.171 41.953 42.059 0.109 0.000 1.370 145 L HN 0.118 nan 8.230 nan 0.000 0.552 146 S N 0.003 115.784 115.700 0.136 0.000 2.400 146 S HA -0.149 4.321 4.470 0.000 0.000 0.232 146 S C 1.783 176.402 174.600 0.032 0.000 1.025 146 S CA 1.783 60.052 58.200 0.115 0.000 0.993 146 S CB -0.318 62.976 63.200 0.155 0.000 0.808 146 S HN 0.480 nan 8.310 nan 0.000 0.478 147 L N 0.716 121.916 121.223 -0.038 0.000 2.275 147 L HA -0.004 4.336 4.340 0.000 0.000 0.215 147 L C 1.428 178.196 176.870 -0.171 0.000 1.119 147 L CA 1.859 56.613 54.840 -0.144 0.000 0.790 147 L CB -0.377 41.521 42.059 -0.268 0.000 0.919 147 L HN 0.273 nan 8.230 nan 0.000 0.443 148 H N -1.803 117.318 119.070 0.086 0.000 2.563 148 H HA 0.262 4.818 4.556 0.000 0.000 0.264 148 H C 1.122 176.428 175.328 -0.036 0.000 0.957 148 H CA 0.353 56.465 56.048 0.107 0.000 1.173 148 H CB 0.140 30.030 29.762 0.213 0.000 1.420 148 H HN 0.284 nan 8.280 nan 0.000 0.551 149 S N -0.214 115.489 115.700 0.005 0.000 2.563 149 S HA 0.238 4.708 4.470 0.000 0.000 0.284 149 S C 1.559 176.136 174.600 -0.038 0.000 1.331 149 S CA 0.789 58.937 58.200 -0.088 0.000 1.047 149 S CB -0.014 63.153 63.200 -0.055 0.000 0.859 149 S HN 0.808 nan 8.310 nan 0.000 0.514 150 G N 3.904 112.665 108.800 -0.066 0.000 2.189 150 G HA2 -0.261 3.699 3.960 0.000 0.000 0.267 150 G HA3 -0.261 3.699 3.960 0.000 0.000 0.267 150 G C 0.120 175.050 174.900 0.049 0.000 0.975 150 G CA 0.563 45.657 45.100 -0.009 0.000 0.644 150 G HN 0.773 nan 8.290 nan 0.000 0.537 151 R N 1.194 121.748 120.500 0.091 0.000 2.500 151 R HA 0.513 4.853 4.340 0.000 0.000 0.277 151 R C -2.306 174.177 176.300 0.306 0.000 1.026 151 R CA -1.728 54.488 56.100 0.193 0.000 1.058 151 R CB 1.176 31.629 30.300 0.256 0.000 1.078 151 R HN 0.153 nan 8.270 nan 0.000 0.509 152 P HA -0.008 nan 4.420 nan 0.000 0.274 152 P C -0.793 176.787 177.300 0.468 0.000 1.231 152 P CA -0.216 63.101 63.100 0.362 0.000 0.790 152 P CB 0.521 32.293 31.700 0.120 0.000 0.951 153 F N 1.990 122.141 119.950 0.335 0.000 2.459 153 F HA 0.330 4.857 4.527 0.000 0.000 0.346 153 F C 0.775 176.759 175.800 0.307 0.000 1.128 153 F CA 1.036 59.013 58.000 -0.039 0.000 1.268 153 F CB 0.641 39.505 39.000 -0.226 0.000 1.161 153 F HN 0.336 nan 8.300 nan 0.000 0.583 154 T N 1.968 116.342 114.554 -0.299 0.000 2.909 154 T HA 0.733 5.083 4.350 0.000 0.000 0.299 154 T C -0.481 174.116 174.700 -0.171 0.000 1.073 154 T CA -0.215 61.920 62.100 0.058 0.000 0.999 154 T CB 1.541 70.497 68.868 0.147 0.000 1.098 154 T HN 0.835 nan 8.240 nan 0.000 0.477 155 T N 0.164 114.736 114.554 0.030 0.000 2.858 155 T HA 0.434 4.784 4.350 0.000 0.000 0.285 155 T C 1.068 175.713 174.700 -0.090 0.000 1.052 155 T CA -0.365 61.679 62.100 -0.092 0.000 1.009 155 T CB 0.752 69.571 68.868 -0.082 0.000 1.241 155 T HN 0.852 nan 8.240 nan 0.000 0.542 156 Y N 0.770 121.007 120.300 -0.104 0.000 2.333 156 Y HA 0.042 4.592 4.550 0.000 0.000 0.290 156 Y C 1.457 177.318 175.900 -0.065 0.000 1.144 156 Y CA 1.468 59.512 58.100 -0.094 0.000 1.228 156 Y CB -0.932 37.346 38.460 -0.305 0.000 0.985 156 Y HN 0.636 nan 8.280 nan 0.000 0.542 157 D N 0.429 120.641 120.400 -0.312 0.000 2.369 157 D HA 0.341 4.982 4.640 0.000 0.000 0.211 157 D C 0.129 176.334 176.300 -0.158 0.000 1.077 157 D CA 0.416 54.334 54.000 -0.137 0.000 0.842 157 D CB 0.136 40.819 40.800 -0.194 0.000 0.947 157 D HN 0.385 nan 8.370 nan 0.000 0.509 158 A N 0.942 123.650 122.820 -0.188 0.000 2.651 158 A HA 0.284 4.604 4.320 0.000 0.000 0.290 158 A C -1.296 176.020 177.584 -0.448 0.000 1.185 158 A CA -0.786 51.031 52.037 -0.367 0.000 0.746 158 A CB 0.845 19.612 19.000 -0.388 0.000 1.213 158 A HN 0.001 nan 8.150 nan 0.000 0.429 159 D N 1.927 122.060 120.400 -0.446 0.000 2.428 159 D HA 0.177 4.817 4.640 0.000 0.000 0.221 159 D C 0.047 176.094 176.300 -0.422 0.000 1.123 159 D CA 0.009 53.829 54.000 -0.300 0.000 0.869 159 D CB 0.370 41.082 40.800 -0.147 0.000 1.032 159 D HN 0.616 nan 8.370 nan 0.000 0.506 160 H N 2.051 121.063 119.070 -0.098 0.000 2.594 160 H HA 0.104 4.660 4.556 0.000 0.000 0.279 160 H C 0.037 175.346 175.328 -0.032 0.000 1.042 160 H CA -0.348 55.613 56.048 -0.146 0.000 1.177 160 H CB 0.487 30.089 29.762 -0.266 0.000 1.524 160 H HN 0.484 nan 8.280 nan 0.000 0.537 161 D N 0.489 120.952 120.400 0.104 0.000 2.398 161 D HA -0.021 4.619 4.640 0.000 0.000 0.247 161 D C 1.081 177.438 176.300 0.095 0.000 1.227 161 D CA -0.492 53.594 54.000 0.143 0.000 0.980 161 D CB 0.680 41.586 40.800 0.175 0.000 1.106 161 D HN -0.021 nan 8.370 nan 0.000 0.493 162 S N -1.572 114.193 115.700 0.108 0.000 2.677 162 S HA 0.267 4.737 4.470 0.000 0.000 0.246 162 S C 0.112 174.742 174.600 0.049 0.000 1.005 162 S CA -0.429 57.815 58.200 0.073 0.000 1.062 162 S CB -1.099 62.149 63.200 0.080 0.000 0.778 162 S HN 0.577 nan 8.310 nan 0.000 0.461 163 S N -0.179 115.544 115.700 0.039 0.000 2.599 163 S HA 0.608 5.078 4.470 0.000 0.000 0.287 163 S C 0.733 175.337 174.600 0.006 0.000 1.105 163 S CA -0.019 58.192 58.200 0.018 0.000 0.899 163 S CB 0.890 64.097 63.200 0.013 0.000 1.100 163 S HN 0.506 nan 8.310 nan 0.000 0.482 164 N N 1.086 119.786 118.700 -0.001 0.000 2.521 164 N HA 0.224 4.964 4.740 0.000 0.000 0.188 164 N C 0.761 176.266 175.510 -0.010 0.000 1.146 164 N CA 0.875 53.922 53.050 -0.005 0.000 0.893 164 N CB -0.077 38.406 38.487 -0.006 0.000 0.975 164 N HN 0.605 nan 8.380 nan 0.000 0.451 165 S N -1.680 114.013 115.700 -0.012 0.000 2.766 165 S HA 0.586 5.056 4.470 0.000 0.000 0.307 165 S C -0.035 174.553 174.600 -0.019 0.000 1.121 165 S CA 0.241 58.431 58.200 -0.016 0.000 0.980 165 S CB 0.726 63.913 63.200 -0.021 0.000 1.159 165 S HN 0.806 nan 8.310 nan 0.000 0.546 166 N N 0.168 118.857 118.700 -0.018 0.000 2.589 166 N HA 0.306 5.046 4.740 0.000 0.000 0.232 166 N C 0.766 176.244 175.510 -0.053 0.000 1.015 166 N CA -0.444 52.596 53.050 -0.016 0.000 0.931 166 N CB -0.379 38.120 38.487 0.018 0.000 1.150 166 N HN 0.639 nan 8.380 nan 0.000 0.512 167 c N 0.483 119.006 118.600 -0.129 0.000 2.425 167 c HA -0.054 4.516 4.570 0.000 0.000 0.277 167 c C 3.166 176.956 174.090 -0.501 0.000 1.280 167 c CA 1.624 57.737 56.329 -0.360 0.000 1.744 167 c CB -0.941 41.252 42.510 -0.527 0.000 1.989 167 c HN 0.942 nan 8.230 nan 0.000 0.491 168 A N 0.162 122.832 122.820 -0.251 0.000 1.908 168 A HA -0.117 4.203 4.320 0.000 0.000 0.218 168 A C 2.221 179.953 177.584 0.246 0.000 1.181 168 A CA 2.378 54.463 52.037 0.079 0.000 0.627 168 A CB -0.581 18.557 19.000 0.229 0.000 0.818 168 A HN 0.405 nan 8.150 nan 0.000 0.445 169 V N -0.131 119.915 119.914 0.220 0.000 2.346 169 V HA -0.185 3.935 4.120 0.000 0.000 0.244 169 V C 2.954 179.095 176.094 0.077 0.000 1.037 169 V CA 1.705 64.160 62.300 0.258 0.000 1.029 169 V CB -1.301 30.658 31.823 0.227 0.000 0.663 169 V HN 0.629 nan 8.190 nan 0.000 0.454 170 I N 1.056 121.632 120.570 0.011 0.000 2.151 170 I HA -0.131 4.039 4.170 0.000 0.000 0.243 170 I C 2.475 178.583 176.117 -0.016 0.000 1.080 170 I CA 2.792 64.079 61.300 -0.022 0.000 1.339 170 I CB -1.148 36.821 38.000 -0.052 0.000 1.039 170 I HN 0.369 nan 8.210 nan 0.000 0.409 171 V N -3.777 116.120 119.914 -0.028 0.000 3.621 171 V HA 0.231 4.351 4.120 0.000 0.000 0.285 171 V C 1.072 177.201 176.094 0.059 0.000 1.346 171 V CA 0.611 62.931 62.300 0.032 0.000 1.104 171 V CB -1.539 30.340 31.823 0.093 0.000 0.913 171 V HN 0.934 nan 8.190 nan 0.000 0.432 172 H N 0.125 119.135 119.070 -0.099 0.000 2.765 172 H HA -0.130 4.426 4.556 0.000 0.000 0.332 172 H C 0.367 175.733 175.328 0.064 0.000 1.180 172 H CA 0.787 56.696 56.048 -0.231 0.000 1.142 172 H CB -1.014 28.502 29.762 -0.410 0.000 1.576 172 H HN 0.848 nan 8.280 nan 0.000 0.420 173 G N -0.418 108.513 108.800 0.219 0.000 2.793 173 G HA2 0.794 4.754 3.960 0.000 0.000 0.248 173 G HA3 0.794 4.754 3.960 0.000 0.000 0.248 173 G C -1.596 173.456 174.900 0.253 0.000 1.198 173 G CA -0.108 45.147 45.100 0.259 0.000 0.865 173 G HN 0.919 nan 8.290 nan 0.000 0.534 174 A N -1.304 121.516 122.820 -0.000 0.000 2.532 174 A HA 0.712 5.032 4.320 0.000 0.000 0.296 174 A C -1.614 175.411 177.584 -0.932 0.000 1.058 174 A CA -0.241 51.472 52.037 -0.541 0.000 0.729 174 A CB 0.790 19.151 19.000 -1.066 0.000 1.285 174 A HN 1.437 nan 8.150 nan 0.000 0.396 175 W N 2.080 122.165 121.300 -2.025 0.000 2.946 175 W HA 0.293 4.953 4.660 0.000 0.000 0.364 175 W C -1.338 174.212 176.519 -1.615 0.000 1.134 175 W CA -0.701 55.525 57.345 -1.864 0.000 1.140 175 W CB 0.709 29.192 29.460 -1.629 0.000 1.463 175 W HN 0.773 nan 8.180 nan 0.000 0.564 176 W N 4.063 124.911 121.300 -0.753 0.000 1.564 176 W HA 0.143 4.803 4.660 0.000 0.000 0.448 176 W C -0.456 176.123 176.519 0.100 0.000 0.601 176 W CA -0.300 56.905 57.345 -0.233 0.000 2.326 176 W CB -1.155 28.236 29.460 -0.114 0.000 1.355 176 W HN 0.035 nan 8.180 nan 0.000 0.382 177 Y N 1.008 121.513 120.300 0.341 0.000 2.757 177 Y HA 0.025 4.575 4.550 0.000 0.000 0.344 177 Y C 1.155 177.266 175.900 0.352 0.000 1.263 177 Y CA 0.727 59.079 58.100 0.419 0.000 1.493 177 Y CB 0.273 38.871 38.460 0.230 0.000 1.342 177 Y HN 0.215 nan 8.280 nan 0.000 0.627 178 A N 1.190 124.306 122.820 0.493 0.000 3.334 178 A HA 0.275 4.595 4.320 0.000 0.000 0.201 178 A C 0.642 178.334 177.584 0.180 0.000 2.125 178 A CA 0.354 52.543 52.037 0.252 0.000 1.573 178 A CB -0.774 18.304 19.000 0.129 0.000 1.197 178 A HN 0.622 nan 8.150 nan 0.000 0.371 179 S N -0.274 115.494 115.700 0.113 0.000 3.489 179 S HA 0.451 4.921 4.470 0.000 0.000 0.227 179 S C 0.442 175.084 174.600 0.070 0.000 1.360 179 S CA -0.082 58.156 58.200 0.062 0.000 0.934 179 S CB -1.781 61.431 63.200 0.019 0.000 1.410 179 S HN 1.156 nan 8.310 nan 0.000 0.483 180 c N 0.757 119.435 118.600 0.131 0.000 0.168 180 c HA -0.203 4.367 4.570 0.000 0.000 0.017 180 c C -0.034 174.361 174.090 0.509 0.000 0.171 180 c CA 0.837 57.289 56.329 0.205 0.000 0.499 180 c CB -2.064 40.453 42.510 0.012 0.000 3.212 180 c HN 1.155 nan 8.230 nan 0.000 1.118 181 Y N -0.295 120.185 120.300 0.300 0.000 2.609 181 Y HA 0.789 5.339 4.550 0.000 0.000 0.342 181 Y C 0.387 176.423 175.900 0.228 0.000 1.058 181 Y CA -1.197 57.176 58.100 0.455 0.000 1.055 181 Y CB 0.887 39.568 38.460 0.368 0.000 1.292 181 Y HN 0.462 nan 8.280 nan 0.000 0.476 182 R N 0.542 121.340 120.500 0.498 0.000 2.373 182 R HA 0.287 4.627 4.340 0.000 0.000 0.221 182 R C -0.664 175.804 176.300 0.280 0.000 0.893 182 R CA 0.561 56.806 56.100 0.242 0.000 1.049 182 R CB 0.703 31.012 30.300 0.014 0.000 1.119 182 R HN 0.808 nan 8.270 nan 0.000 0.535 183 S N -0.412 115.543 115.700 0.426 0.000 2.540 183 S HA 0.376 4.846 4.470 0.000 0.000 0.275 183 S C -0.746 173.362 174.600 -0.819 0.000 1.123 183 S CA -0.925 57.237 58.200 -0.063 0.000 0.907 183 S CB 2.044 65.247 63.200 0.005 0.000 1.081 183 S HN 0.022 nan 8.310 nan 0.000 0.476 184 N N 1.494 119.593 118.700 -1.001 0.000 2.646 184 N HA 0.327 5.067 4.740 0.000 0.000 0.296 184 N C 0.242 175.208 175.510 -0.907 0.000 1.886 184 N CA -0.281 51.990 53.050 -1.299 0.000 0.855 184 N CB -0.160 37.393 38.487 -1.557 0.000 1.336 184 N HN 0.686 nan 8.380 nan 0.000 0.496 185 L N -0.665 119.903 121.223 -1.092 0.000 2.217 185 L HA 0.067 4.407 4.340 0.000 0.000 0.211 185 L C 0.731 177.437 176.870 -0.274 0.000 1.107 185 L CA 0.659 55.222 54.840 -0.461 0.000 0.783 185 L CB -0.076 41.883 42.059 -0.166 0.000 0.919 185 L HN 0.256 nan 8.230 nan 0.000 0.442 186 N N 0.700 119.278 118.700 -0.204 0.000 2.362 186 N HA 0.077 4.817 4.740 0.000 0.000 0.211 186 N C 0.674 176.182 175.510 -0.003 0.000 1.170 186 N CA 0.163 53.219 53.050 0.010 0.000 0.828 186 N CB 0.231 38.929 38.487 0.351 0.000 1.034 186 N HN 0.185 nan 8.380 nan 0.000 0.475 187 G N -0.095 108.615 108.800 -0.150 0.000 2.580 187 G HA2 0.202 4.162 3.960 0.000 0.000 0.278 187 G HA3 0.202 4.162 3.960 0.000 0.000 0.278 187 G C 0.120 175.002 174.900 -0.031 0.000 1.212 187 G CA -0.562 44.484 45.100 -0.089 0.000 0.939 187 G HN 0.160 nan 8.290 nan 0.000 0.513 188 R N -0.898 119.593 120.500 -0.014 0.000 2.640 188 R HA 0.002 4.342 4.340 0.000 0.000 0.270 188 R C -0.877 175.366 176.300 -0.095 0.000 1.024 188 R CA -0.117 55.966 56.100 -0.029 0.000 1.085 188 R CB 0.094 30.265 30.300 -0.215 0.000 0.963 188 R HN 0.525 nan 8.270 nan 0.000 0.426 189 Y N 2.080 122.335 120.300 -0.076 0.000 2.316 189 Y HA 0.347 4.897 4.550 0.000 0.000 0.331 189 Y C -0.460 175.494 175.900 0.090 0.000 1.083 189 Y CA -0.244 57.856 58.100 -0.000 0.000 1.206 189 Y CB 1.259 39.747 38.460 0.047 0.000 1.195 189 Y HN 0.660 nan 8.280 nan 0.000 0.497 190 A N 5.707 128.274 122.820 -0.423 0.000 2.273 190 A HA 0.451 4.772 4.320 0.000 0.000 0.315 190 A C 0.311 177.764 177.584 -0.218 0.000 1.256 190 A CA -0.619 51.354 52.037 -0.106 0.000 0.851 190 A CB 0.748 19.793 19.000 0.074 0.000 1.172 190 A HN 0.787 nan 8.150 nan 0.000 0.508 191 V N 2.123 122.069 119.914 0.053 0.000 2.594 191 V HA -0.083 4.037 4.120 0.000 0.000 0.253 191 V C 1.354 177.498 176.094 0.084 0.000 1.069 191 V CA 2.280 64.706 62.300 0.209 0.000 1.082 191 V CB -0.811 31.124 31.823 0.186 0.000 0.680 191 V HN 1.079 nan 8.190 nan 0.000 0.469 192 S N -2.514 113.019 115.700 -0.279 0.000 2.752 192 S HA 0.378 4.848 4.470 0.000 0.000 0.284 192 S C 0.374 174.422 174.600 -0.920 0.000 1.189 192 S CA -0.529 57.202 58.200 -0.782 0.000 0.835 192 S CB 1.634 64.610 63.200 -0.373 0.000 1.192 192 S HN 0.166 nan 8.310 nan 0.000 0.506 193 E N 0.784 120.512 120.200 -0.788 0.000 2.008 193 E HA 0.023 4.373 4.350 0.000 0.000 0.191 193 E C 2.421 178.862 176.600 -0.266 0.000 0.986 193 E CA 0.962 57.131 56.400 -0.386 0.000 0.807 193 E CB -0.686 28.864 29.700 -0.251 0.000 0.766 193 E HN 0.741 nan 8.360 nan 0.000 0.450 194 A N 1.808 124.452 122.820 -0.293 0.000 1.971 194 A HA -0.319 4.001 4.320 0.000 0.000 0.231 194 A C 2.058 179.524 177.584 -0.196 0.000 1.546 194 A CA 2.308 54.228 52.037 -0.195 0.000 0.716 194 A CB -0.979 17.922 19.000 -0.165 0.000 0.839 194 A HN 0.332 nan 8.150 nan 0.000 0.513 195 A N -1.357 121.328 122.820 -0.224 0.000 3.163 195 A HA 0.678 4.998 4.320 0.000 0.000 0.283 195 A C 0.827 178.245 177.584 -0.277 0.000 1.412 195 A CA 0.653 52.555 52.037 -0.224 0.000 1.053 195 A CB -1.153 17.747 19.000 -0.166 0.000 1.082 195 A HN 1.221 nan 8.150 nan 0.000 0.639 196 A N 0.169 122.834 122.820 -0.259 0.000 2.311 196 A HA 0.629 4.949 4.320 0.000 0.000 0.272 196 A C 0.017 177.390 177.584 -0.352 0.000 1.438 196 A CA 0.080 52.005 52.037 -0.187 0.000 0.819 196 A CB 0.074 18.983 19.000 -0.151 0.000 1.336 196 A HN 0.727 nan 8.150 nan 0.000 0.528 197 H N -3.299 115.705 119.070 -0.111 0.000 2.930 197 H HA 0.536 5.092 4.556 0.000 0.000 0.371 197 H C 1.064 176.340 175.328 -0.087 0.000 1.169 197 H CA 0.074 56.068 56.048 -0.090 0.000 1.157 197 H CB 1.625 31.346 29.762 -0.069 0.000 1.789 197 H HN 0.714 nan 8.280 nan 0.000 0.547 198 K N 0.788 121.206 120.400 0.029 0.000 2.059 198 K HA -0.096 4.224 4.320 0.000 0.000 0.212 198 K C 0.777 177.408 176.600 0.051 0.000 1.050 198 K CA 2.269 58.557 56.287 0.002 0.000 0.927 198 K CB -1.118 31.378 32.500 -0.006 0.000 0.714 198 K HN 0.612 nan 8.250 nan 0.000 0.447 199 Y N -1.089 119.271 120.300 0.100 0.000 2.338 199 Y HA 0.595 5.145 4.550 0.000 0.000 0.333 199 Y C 0.701 176.646 175.900 0.075 0.000 0.968 199 Y CA -1.271 56.922 58.100 0.155 0.000 1.123 199 Y CB 1.518 40.094 38.460 0.195 0.000 1.165 199 Y HN 0.657 nan 8.280 nan 0.000 0.452 200 G N 0.229 109.054 108.800 0.043 0.000 2.947 200 G HA2 0.488 4.448 3.960 0.000 0.000 0.293 200 G HA3 0.488 4.448 3.960 0.000 0.000 0.293 200 G C -0.755 174.086 174.900 -0.099 0.000 1.243 200 G CA -0.899 44.169 45.100 -0.053 0.000 0.802 200 G HN 0.973 nan 8.290 nan 0.000 0.560 201 I N 2.478 123.003 120.570 -0.075 0.000 2.624 201 I HA 0.127 4.297 4.170 0.000 0.000 0.307 201 I C -0.629 175.540 176.117 0.087 0.000 1.191 201 I CA 0.277 61.538 61.300 -0.065 0.000 1.708 201 I CB -0.616 37.361 38.000 -0.039 0.000 1.521 201 I HN 0.092 nan 8.210 nan 0.000 0.805 202 D N 4.825 125.246 120.400 0.035 0.000 2.350 202 D HA 0.386 5.026 4.640 0.000 0.000 0.238 202 D C -0.996 175.514 176.300 0.350 0.000 0.989 202 D CA -0.342 53.807 54.000 0.247 0.000 0.921 202 D CB 2.527 43.491 40.800 0.274 0.000 1.297 202 D HN 0.393 nan 8.370 nan 0.000 0.490 203 W N 1.108 122.559 121.300 0.253 0.000 2.802 203 W HA 0.397 5.057 4.660 0.000 0.000 0.331 203 W C -0.251 176.408 176.519 0.233 0.000 1.021 203 W CA -0.637 56.827 57.345 0.198 0.000 1.259 203 W CB 1.640 31.168 29.460 0.112 0.000 1.323 203 W HN 0.536 nan 8.180 nan 0.000 0.432 204 A N 2.733 125.587 122.820 0.057 0.000 1.898 204 A HA -0.185 4.135 4.320 0.000 0.000 0.216 204 A C 1.954 179.578 177.584 0.067 0.000 1.181 204 A CA 2.293 54.372 52.037 0.071 0.000 0.620 204 A CB -0.745 18.254 19.000 -0.002 0.000 0.819 204 A HN 0.699 nan 8.150 nan 0.000 0.442 205 S N -0.930 114.756 115.700 -0.022 0.000 2.595 205 S HA 0.304 4.774 4.470 0.000 0.000 0.235 205 S C 1.070 175.814 174.600 0.241 0.000 0.974 205 S CA 0.590 58.830 58.200 0.068 0.000 0.942 205 S CB -0.485 62.714 63.200 -0.002 0.000 0.766 205 S HN 0.753 nan 8.310 nan 0.000 0.536 206 G N 0.805 109.838 108.800 0.387 0.000 3.175 206 G HA2 0.384 4.344 3.960 0.000 0.000 0.153 206 G HA3 0.384 4.344 3.960 0.000 0.000 0.153 206 G C 0.588 175.650 174.900 0.270 0.000 1.216 206 G CA -0.823 44.518 45.100 0.402 0.000 0.943 206 G HN 0.041 nan 8.290 nan 0.000 0.611 207 R N 0.079 120.712 120.500 0.222 0.000 2.228 207 R HA -0.130 4.210 4.340 0.000 0.000 0.264 207 R C 1.393 177.761 176.300 0.114 0.000 1.179 207 R CA 1.581 57.698 56.100 0.029 0.000 0.998 207 R CB -1.111 29.022 30.300 -0.279 0.000 0.885 207 R HN 1.396 nan 8.270 nan 0.000 0.466 208 G N -1.189 107.746 108.800 0.225 0.000 2.699 208 G HA2 -0.234 3.727 3.960 0.000 0.000 0.686 208 G HA3 -0.234 3.727 3.960 0.000 0.000 0.686 208 G C -0.443 174.609 174.900 0.254 0.000 1.301 208 G CA -0.429 44.806 45.100 0.225 0.000 0.816 208 G HN 0.130 nan 8.290 nan 0.000 0.595 209 V N 1.463 121.498 119.914 0.202 0.000 2.644 209 V HA 0.366 4.486 4.120 0.000 0.000 0.305 209 V C 2.055 178.192 176.094 0.071 0.000 1.053 209 V CA 2.113 64.513 62.300 0.167 0.000 1.186 209 V CB 0.333 32.197 31.823 0.068 0.000 0.895 209 V HN 2.869 nan 8.190 nan 0.000 0.490 210 G N 3.403 112.194 108.800 -0.015 0.000 2.176 210 G HA2 -0.204 3.756 3.960 0.000 0.000 0.253 210 G HA3 -0.204 3.756 3.960 0.000 0.000 0.253 210 G C 0.080 174.627 174.900 -0.589 0.000 0.979 210 G CA 0.150 45.086 45.100 -0.274 0.000 0.641 210 G HN 0.872 nan 8.290 nan 0.000 0.530 211 H N 0.984 120.076 119.070 0.036 0.000 2.854 211 H HA 0.335 4.891 4.556 0.000 0.000 0.275 211 H C -2.562 172.736 175.328 -0.051 0.000 1.198 211 H CA -1.069 54.974 56.048 -0.009 0.000 1.489 211 H CB 2.161 31.901 29.762 -0.036 0.000 1.519 211 H HN 0.310 nan 8.280 nan 0.000 0.503 212 P HA 0.165 nan 4.420 nan 0.000 0.277 212 P C -0.541 176.677 177.300 -0.136 0.000 1.271 212 P CA -0.340 62.796 63.100 0.060 0.000 0.795 212 P CB 1.475 33.244 31.700 0.115 0.000 1.101 213 Y N -1.139 119.082 120.300 -0.131 0.000 2.534 213 Y HA 0.434 4.984 4.550 0.000 0.000 0.329 213 Y C 2.190 177.718 175.900 -0.620 0.000 1.154 213 Y CA -0.541 57.346 58.100 -0.354 0.000 1.192 213 Y CB 1.536 39.850 38.460 -0.243 0.000 1.275 213 Y HN 0.267 nan 8.280 nan 0.000 0.491 214 R N 0.289 120.386 120.500 -0.673 0.000 2.128 214 R HA 0.251 4.591 4.340 0.000 0.000 0.211 214 R C -0.216 176.050 176.300 -0.057 0.000 1.067 214 R CA 0.677 56.440 56.100 -0.562 0.000 1.010 214 R CB 0.411 30.301 30.300 -0.683 0.000 0.922 214 R HN 0.649 nan 8.270 nan 0.000 0.457 215 R N 0.042 120.481 120.500 -0.101 0.000 2.744 215 R HA 0.530 4.870 4.340 0.000 0.000 0.279 215 R C -1.576 174.633 176.300 -0.151 0.000 0.977 215 R CA -0.848 55.200 56.100 -0.086 0.000 0.906 215 R CB 2.840 33.081 30.300 -0.099 0.000 1.197 215 R HN -0.090 nan 8.270 nan 0.000 0.463 216 V N 2.291 122.095 119.914 -0.183 0.000 2.969 216 V HA 0.505 4.625 4.120 0.000 0.000 0.304 216 V C -0.897 175.033 176.094 -0.272 0.000 1.192 216 V CA -0.922 61.222 62.300 -0.260 0.000 0.962 216 V CB 2.689 34.364 31.823 -0.248 0.000 1.045 216 V HN 0.719 nan 8.190 nan 0.000 0.428 217 R N 3.835 124.152 120.500 -0.305 0.000 2.725 217 R HA 0.805 5.145 4.340 0.000 0.000 0.277 217 R C -1.457 174.612 176.300 -0.384 0.000 0.987 217 R CA -0.860 55.036 56.100 -0.340 0.000 0.901 217 R CB 2.729 32.854 30.300 -0.291 0.000 1.207 217 R HN 0.617 nan 8.270 nan 0.000 0.463 218 M N 4.348 123.624 119.600 -0.540 0.000 2.253 218 M HA 0.537 5.017 4.480 0.000 0.000 0.314 218 M C -0.578 175.229 176.300 -0.822 0.000 1.019 218 M CA -0.557 54.318 55.300 -0.709 0.000 0.932 218 M CB 2.113 34.134 32.600 -0.965 0.000 1.606 218 M HN 0.539 nan 8.290 nan 0.000 0.430 219 M N 2.725 122.130 119.600 -0.326 0.000 2.531 219 M HA 0.753 5.233 4.480 0.000 0.000 0.286 219 M C -2.229 174.312 176.300 0.401 0.000 1.232 219 M CA -0.934 54.397 55.300 0.053 0.000 0.877 219 M CB 2.388 35.011 32.600 0.037 0.000 1.726 219 M HN 0.655 nan 8.290 nan 0.000 0.463 220 L N 1.739 123.306 121.223 0.572 0.000 2.362 220 L HA 0.770 5.111 4.340 0.000 0.000 0.271 220 L C -0.474 176.698 176.870 0.503 0.000 1.002 220 L CA -0.583 54.611 54.840 0.591 0.000 0.818 220 L CB 2.336 44.683 42.059 0.481 0.000 1.298 220 L HN 0.898 nan 8.230 nan 0.000 0.420 221 R N 0.000 120.602 120.500 0.170 0.000 2.786 221 R HA 0.000 4.340 4.340 0.000 0.000 0.208 221 R CA 0.000 55.874 56.100 -0.376 0.000 0.921 221 R CB 0.000 29.506 30.300 -1.323 0.000 0.687 221 R HN 0.000 nan 8.270 nan 0.000 0.535