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 3b75_1_S DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.109 176.094 0.025 0.000 1.182 1 V CA 0.000 62.311 62.300 0.019 0.000 1.235 1 V CB 0.000 31.835 31.823 0.020 0.000 1.184 2 L N 1.994 123.240 121.223 0.038 0.000 2.326 2 L HA 0.637 4.970 4.340 -0.012 0.000 0.278 2 L C 0.831 177.715 176.870 0.024 0.000 1.092 2 L CA 0.501 55.364 54.840 0.038 0.000 0.810 2 L CB 1.263 43.358 42.059 0.059 0.000 1.153 2 L HN 0.960 nan 8.230 nan 0.000 0.439 3 S N 4.041 119.751 115.700 0.016 0.000 2.600 3 S HA 0.318 4.781 4.470 -0.012 0.000 0.265 3 S C -1.663 172.943 174.600 0.010 0.000 1.325 3 S CA -0.843 57.362 58.200 0.010 0.000 1.002 3 S CB 0.364 63.566 63.200 0.004 0.000 0.921 3 S HN 0.559 nan 8.310 nan 0.000 0.554 4 P HA -0.218 nan 4.420 nan 0.000 0.214 4 P C 1.621 178.923 177.300 0.003 0.000 1.169 4 P CA 2.359 65.463 63.100 0.006 0.000 0.908 4 P CB -0.590 31.112 31.700 0.004 0.000 0.791 5 A N -0.096 122.725 122.820 0.001 0.000 1.986 5 A HA -0.236 4.077 4.320 -0.012 0.000 0.220 5 A C 2.068 179.650 177.584 -0.003 0.000 1.171 5 A CA 2.167 54.203 52.037 -0.002 0.000 0.640 5 A CB -1.270 17.727 19.000 -0.005 0.000 0.811 5 A HN 0.153 nan 8.150 nan 0.000 0.451 6 D N 0.022 120.422 120.400 0.001 0.000 2.103 6 D HA -0.128 4.505 4.640 -0.012 0.000 0.199 6 D C 1.910 178.208 176.300 -0.003 0.000 0.978 6 D CA 1.697 55.700 54.000 0.005 0.000 0.829 6 D CB -0.270 40.542 40.800 0.020 0.000 0.981 6 D HN 0.760 nan 8.370 nan 0.000 0.464 7 K N 0.486 120.886 120.400 0.000 0.000 2.432 7 K HA 0.057 4.371 4.320 -0.012 0.000 0.196 7 K C 1.700 178.287 176.600 -0.020 0.000 1.038 7 K CA 0.581 56.861 56.287 -0.013 0.000 0.986 7 K CB -0.060 32.444 32.500 0.007 0.000 0.782 7 K HN -0.090 nan 8.250 nan 0.000 0.485 8 T N 2.597 117.145 114.554 -0.010 0.000 2.643 8 T HA -0.102 4.241 4.350 -0.012 0.000 0.256 8 T C 1.330 176.022 174.700 -0.013 0.000 1.061 8 T CA 1.453 63.548 62.100 -0.008 0.000 1.163 8 T CB -0.537 68.330 68.868 -0.002 0.000 0.865 8 T HN 0.421 nan 8.240 nan 0.000 0.407 9 N N 0.562 119.256 118.700 -0.011 0.000 2.659 9 N HA -0.090 4.643 4.740 -0.012 0.000 0.199 9 N C 1.072 176.572 175.510 -0.017 0.000 1.116 9 N CA 0.138 53.183 53.050 -0.009 0.000 0.940 9 N CB -0.010 38.471 38.487 -0.009 0.000 0.962 9 N HN 0.154 nan 8.380 nan 0.000 0.451 10 V N -0.499 119.383 119.914 -0.054 0.000 3.250 10 V HA 0.022 4.135 4.120 -0.012 0.000 0.240 10 V C 1.633 177.665 176.094 -0.103 0.000 1.275 10 V CA 0.459 62.681 62.300 -0.129 0.000 1.206 10 V CB 0.393 32.031 31.823 -0.309 0.000 0.976 10 V HN 0.081 nan 8.190 nan 0.000 0.467 11 K N 0.667 121.024 120.400 -0.070 0.000 2.366 11 K HA 0.153 4.466 4.320 -0.012 0.000 0.198 11 K C 1.969 178.593 176.600 0.040 0.000 1.044 11 K CA 1.114 57.391 56.287 -0.017 0.000 0.973 11 K CB 0.144 32.633 32.500 -0.018 0.000 0.767 11 K HN 0.449 nan 8.250 nan 0.000 0.475 12 A N 1.366 124.204 122.820 0.031 0.000 1.871 12 A HA 0.123 4.436 4.320 -0.012 0.000 0.211 12 A C 2.342 179.962 177.584 0.061 0.000 1.207 12 A CA 1.094 53.155 52.037 0.040 0.000 0.620 12 A CB -0.492 18.523 19.000 0.025 0.000 0.860 12 A HN 0.217 nan 8.150 nan 0.000 0.450 13 A N -1.533 121.331 122.820 0.073 0.000 1.933 13 A HA -0.175 4.138 4.320 -0.012 0.000 0.218 13 A C 2.087 179.759 177.584 0.147 0.000 1.175 13 A CA 1.369 53.464 52.037 0.098 0.000 0.628 13 A CB -0.789 18.273 19.000 0.103 0.000 0.814 13 A HN 0.843 nan 8.150 nan 0.000 0.444 14 W N 0.805 122.087 121.300 -0.031 0.000 2.584 14 W HA -0.001 4.653 4.660 -0.009 0.000 0.264 14 W C 1.811 178.336 176.519 0.009 0.000 1.264 14 W CA 0.867 58.203 57.345 -0.015 0.000 1.306 14 W CB -0.186 29.226 29.460 -0.079 0.000 1.110 14 W HN 0.383 nan 8.180 nan 0.000 0.606 15 G N 1.360 110.219 108.800 0.098 0.000 2.462 15 G HA2 -0.282 3.671 3.960 -0.012 0.000 0.220 15 G HA3 -0.282 3.671 3.960 -0.012 0.000 0.220 15 G C 1.634 176.510 174.900 -0.041 0.000 1.121 15 G CA 0.664 45.777 45.100 0.023 0.000 0.758 15 G HN 0.171 nan 8.290 nan 0.000 0.559 16 K N 0.109 120.487 120.400 -0.036 0.000 2.001 16 K HA -0.036 4.277 4.320 -0.012 0.000 0.208 16 K C 2.589 179.156 176.600 -0.054 0.000 1.048 16 K CA 1.106 57.378 56.287 -0.025 0.000 0.932 16 K CB -0.695 31.808 32.500 0.005 0.000 0.715 16 K HN 0.195 nan 8.250 nan 0.000 0.437 17 V N 1.064 120.882 119.914 -0.158 0.000 2.311 17 V HA -0.360 3.753 4.120 -0.012 0.000 0.259 17 V C 2.058 178.037 176.094 -0.191 0.000 1.086 17 V CA 2.096 64.273 62.300 -0.205 0.000 1.078 17 V CB -1.714 29.606 31.823 -0.839 0.000 0.668 17 V HN 0.697 nan 8.190 nan 0.000 0.452 18 G N 0.142 108.813 108.800 -0.216 0.000 2.740 18 G HA2 -0.434 3.519 3.960 -0.012 0.000 0.365 18 G HA3 -0.434 3.519 3.960 -0.012 0.000 0.365 18 G C 1.106 175.920 174.900 -0.144 0.000 1.135 18 G CA 1.593 46.612 45.100 -0.135 0.000 0.948 18 G HN 1.446 nan 8.290 nan 0.000 0.629 19 A N -1.798 120.926 122.820 -0.159 0.000 2.390 19 A HA 0.433 4.746 4.320 -0.012 0.000 0.232 19 A C 1.536 178.938 177.584 -0.304 0.000 1.233 19 A CA 0.970 52.885 52.037 -0.202 0.000 0.907 19 A CB 0.009 18.893 19.000 -0.193 0.000 0.967 19 A HN 0.648 nan 8.150 nan 0.000 0.512 20 H N -0.215 118.679 119.070 -0.294 0.000 2.543 20 H HA 0.268 4.816 4.556 -0.012 0.000 0.269 20 H C 2.090 176.947 175.328 -0.785 0.000 1.005 20 H CA 0.534 56.251 56.048 -0.552 0.000 1.146 20 H CB 0.037 29.435 29.762 -0.606 0.000 1.353 20 H HN 0.565 nan 8.280 nan 0.000 0.595 21 A N 0.521 123.129 122.820 -0.353 0.000 1.841 21 A HA -0.151 4.162 4.320 -0.012 0.000 0.216 21 A C 2.753 180.220 177.584 -0.196 0.000 1.199 21 A CA 1.742 53.619 52.037 -0.266 0.000 0.621 21 A CB -1.178 17.746 19.000 -0.126 0.000 0.835 21 A HN 0.454 nan 8.150 nan 0.000 0.445 22 G N -1.079 107.635 108.800 -0.144 0.000 2.501 22 G HA2 -0.202 3.751 3.960 -0.012 0.000 0.220 22 G HA3 -0.202 3.751 3.960 -0.012 0.000 0.220 22 G C 1.418 176.250 174.900 -0.114 0.000 1.114 22 G CA 1.093 46.143 45.100 -0.083 0.000 0.757 22 G HN 0.689 nan 8.290 nan 0.000 0.559 23 E N -0.469 119.586 120.200 -0.243 0.000 2.060 23 E HA -0.058 4.285 4.350 -0.012 0.000 0.189 23 E C 1.990 178.488 176.600 -0.172 0.000 0.974 23 E CA 0.296 56.561 56.400 -0.225 0.000 0.808 23 E CB -0.118 29.414 29.700 -0.280 0.000 0.768 23 E HN 0.678 nan 8.360 nan 0.000 0.453 24 Y N -0.058 120.144 120.300 -0.162 0.000 2.200 24 Y HA -0.088 4.454 4.550 -0.012 0.000 0.290 24 Y C 2.526 178.370 175.900 -0.094 0.000 1.137 24 Y CA 0.348 58.320 58.100 -0.213 0.000 1.163 24 Y CB -0.491 37.816 38.460 -0.255 0.000 0.988 24 Y HN 0.173 nan 8.280 nan 0.000 0.518 25 G N 0.386 109.241 108.800 0.091 0.000 2.446 25 G HA2 -0.311 3.642 3.960 -0.012 0.000 0.217 25 G HA3 -0.311 3.642 3.960 -0.012 0.000 0.217 25 G C 1.876 176.777 174.900 0.000 0.000 1.168 25 G CA 1.168 46.302 45.100 0.057 0.000 0.771 25 G HN 0.470 nan 8.290 nan 0.000 0.551 26 A N 0.653 123.476 122.820 0.005 0.000 1.902 26 A HA -0.054 4.259 4.320 -0.012 0.000 0.217 26 A C 2.185 179.781 177.584 0.020 0.000 1.181 26 A CA 2.084 54.131 52.037 0.016 0.000 0.623 26 A CB -0.532 18.482 19.000 0.023 0.000 0.818 26 A HN 0.512 nan 8.150 nan 0.000 0.443 27 E N -0.066 120.150 120.200 0.026 0.000 2.077 27 E HA -0.139 4.204 4.350 -0.012 0.000 0.193 27 E C 2.128 178.720 176.600 -0.014 0.000 0.989 27 E CA 1.117 57.536 56.400 0.033 0.000 0.800 27 E CB -0.293 29.441 29.700 0.057 0.000 0.746 27 E HN 0.521 nan 8.360 nan 0.000 0.452 28 A N 1.202 124.004 122.820 -0.032 0.000 1.883 28 A HA -0.193 4.120 4.320 -0.012 0.000 0.217 28 A C 2.240 179.725 177.584 -0.164 0.000 1.186 28 A CA 1.507 53.496 52.037 -0.080 0.000 0.624 28 A CB -0.816 18.152 19.000 -0.052 0.000 0.822 28 A HN 0.335 nan 8.150 nan 0.000 0.444 29 L N -1.096 120.009 121.223 -0.198 0.000 2.017 29 L HA -0.220 4.113 4.340 -0.012 0.000 0.208 29 L C 2.716 179.365 176.870 -0.369 0.000 1.073 29 L CA 1.956 56.549 54.840 -0.411 0.000 0.745 29 L CB -0.501 41.397 42.059 -0.269 0.000 0.894 29 L HN 0.584 nan 8.230 nan 0.000 0.432 30 E N 0.214 120.388 120.200 -0.043 0.000 2.077 30 E HA -0.225 4.119 4.350 -0.012 0.000 0.193 30 E C 2.359 178.971 176.600 0.020 0.000 0.989 30 E CA 1.070 57.529 56.400 0.098 0.000 0.800 30 E CB 0.118 29.899 29.700 0.135 0.000 0.746 30 E HN 0.350 nan 8.360 nan 0.000 0.452 31 R N 0.054 120.525 120.500 -0.048 0.000 2.081 31 R HA -0.137 4.197 4.340 -0.012 0.000 0.235 31 R C 2.537 178.763 176.300 -0.124 0.000 1.131 31 R CA 1.662 57.708 56.100 -0.090 0.000 0.960 31 R CB -0.376 29.860 30.300 -0.106 0.000 0.856 31 R HN 0.326 nan 8.270 nan 0.000 0.436 32 M N 0.200 119.708 119.600 -0.154 0.000 2.065 32 M HA -0.184 4.290 4.480 -0.012 0.000 0.259 32 M C 1.469 177.734 176.300 -0.058 0.000 1.069 32 M CA 1.872 57.109 55.300 -0.106 0.000 1.110 32 M CB -0.069 32.361 32.600 -0.284 0.000 1.328 32 M HN 0.035 nan 8.290 nan 0.000 0.405 33 F N 0.551 120.518 119.950 0.029 0.000 2.216 33 F HA -0.172 4.348 4.527 -0.011 0.000 0.300 33 F C 2.119 177.923 175.800 0.007 0.000 1.085 33 F CA 1.111 59.131 58.000 0.033 0.000 1.326 33 F CB -0.979 38.021 39.000 0.000 0.000 1.027 33 F HN 0.166 nan 8.300 nan 0.000 0.497 34 L N -1.072 120.219 121.223 0.113 0.000 2.007 34 L HA -0.169 4.164 4.340 -0.012 0.000 0.205 34 L C 2.472 179.277 176.870 -0.109 0.000 1.073 34 L CA 1.419 56.265 54.840 0.010 0.000 0.744 34 L CB -0.907 41.138 42.059 -0.023 0.000 0.898 34 L HN 0.023 nan 8.230 nan 0.000 0.435 35 S N -0.394 115.129 115.700 -0.295 0.000 2.399 35 S HA -0.082 4.381 4.470 -0.012 0.000 0.231 35 S C 0.331 174.421 174.600 -0.849 0.000 1.022 35 S CA 1.162 58.938 58.200 -0.706 0.000 0.983 35 S CB -0.159 62.340 63.200 -1.168 0.000 0.803 35 S HN 0.275 nan 8.310 nan 0.000 0.480 36 F N -0.121 119.868 119.950 0.065 0.000 2.809 36 F HA 0.402 4.923 4.527 -0.011 0.000 0.369 36 F C -2.499 173.378 175.800 0.128 0.000 1.225 36 F CA -2.276 55.773 58.000 0.082 0.000 1.201 36 F CB 0.980 40.020 39.000 0.067 0.000 1.527 36 F HN -0.124 nan 8.300 nan 0.000 0.565 37 P HA -0.185 nan 4.420 nan 0.000 0.216 37 P C 1.841 179.283 177.300 0.237 0.000 1.150 37 P CA 1.959 65.186 63.100 0.211 0.000 0.843 37 P CB -0.088 31.692 31.700 0.132 0.000 0.787 38 T N -3.568 111.121 114.554 0.225 0.000 2.918 38 T HA -0.181 4.162 4.350 -0.012 0.000 0.271 38 T C 1.479 176.353 174.700 0.290 0.000 1.104 38 T CA 1.887 64.115 62.100 0.214 0.000 1.114 38 T CB -1.794 67.183 68.868 0.181 0.000 0.855 38 T HN 0.258 nan 8.240 nan 0.000 0.518 39 T N -0.907 113.863 114.554 0.359 0.000 3.118 39 T HA 0.191 4.534 4.350 -0.012 0.000 0.260 39 T C 1.698 176.783 174.700 0.642 0.000 1.139 39 T CA 0.159 62.529 62.100 0.451 0.000 1.085 39 T CB -0.195 68.880 68.868 0.345 0.000 0.934 39 T HN 0.431 nan 8.240 nan 0.000 0.518 40 K N 1.508 122.208 120.400 0.500 0.000 2.103 40 K HA -0.041 4.272 4.320 -0.012 0.000 0.204 40 K C 2.629 179.416 176.600 0.313 0.000 1.052 40 K CA 1.523 58.029 56.287 0.366 0.000 0.945 40 K CB -0.502 32.073 32.500 0.126 0.000 0.722 40 K HN 0.575 nan 8.250 nan 0.000 0.443 41 T N -1.226 113.456 114.554 0.213 0.000 3.093 41 T HA -0.175 4.168 4.350 -0.012 0.000 0.270 41 T C 1.306 175.954 174.700 -0.086 0.000 1.170 41 T CA 1.021 63.151 62.100 0.050 0.000 1.072 41 T CB -0.402 68.442 68.868 -0.039 0.000 0.863 41 T HN 0.214 nan 8.240 nan 0.000 0.562 42 Y N -0.281 120.054 120.300 0.058 0.000 2.482 42 Y HA 0.407 4.951 4.550 -0.011 0.000 0.270 42 Y C 0.366 175.947 175.900 -0.532 0.000 1.152 42 Y CA -0.595 57.374 58.100 -0.219 0.000 1.292 42 Y CB 0.306 38.593 38.460 -0.287 0.000 1.070 42 Y HN 0.279 nan 8.280 nan 0.000 0.528 43 F N -0.324 119.671 119.950 0.075 0.000 2.542 43 F HA 0.349 4.869 4.527 -0.012 0.000 0.323 43 F C -2.042 173.806 175.800 0.079 0.000 1.411 43 F CA -2.234 55.729 58.000 -0.061 0.000 1.124 43 F CB 0.659 39.478 39.000 -0.301 0.000 1.331 43 F HN -0.083 nan 8.300 nan 0.000 0.560 44 P HA -0.115 nan 4.420 nan 0.000 0.218 44 P C 1.260 178.703 177.300 0.238 0.000 1.152 44 P CA 1.543 64.767 63.100 0.207 0.000 0.826 44 P CB 0.118 31.938 31.700 0.200 0.000 0.790 45 H N -2.529 116.668 119.070 0.211 0.000 2.539 45 H HA 0.148 4.697 4.556 -0.011 0.000 0.267 45 H C 0.385 175.839 175.328 0.211 0.000 0.982 45 H CA -0.139 56.017 56.048 0.180 0.000 1.146 45 H CB -0.195 29.655 29.762 0.147 0.000 1.382 45 H HN 0.186 nan 8.280 nan 0.000 0.577 46 F N 1.235 121.279 119.950 0.156 0.000 2.382 46 F HA 0.042 4.562 4.527 -0.012 0.000 0.331 46 F C 0.976 176.781 175.800 0.008 0.000 1.121 46 F CA -0.617 57.439 58.000 0.093 0.000 1.183 46 F CB 0.955 40.029 39.000 0.124 0.000 1.207 46 F HN -0.009 nan 8.300 nan 0.000 0.555 47 D N 3.976 124.411 120.400 0.059 0.000 2.359 47 D HA 0.201 4.834 4.640 -0.012 0.000 0.230 47 D C 0.017 176.338 176.300 0.036 0.000 1.118 47 D CA -0.070 53.939 54.000 0.016 0.000 0.844 47 D CB 0.884 41.663 40.800 -0.036 0.000 1.059 47 D HN 0.499 nan 8.370 nan 0.000 0.493 48 L N 2.414 123.638 121.223 0.001 0.000 2.741 48 L HA 0.148 4.481 4.340 -0.012 0.000 0.237 48 L C 0.920 177.798 176.870 0.014 0.000 1.178 48 L CA -0.373 54.442 54.840 -0.041 0.000 0.973 48 L CB 0.003 41.940 42.059 -0.203 0.000 1.255 48 L HN 0.152 nan 8.230 nan 0.000 0.498 49 S N -0.347 115.368 115.700 0.026 0.000 2.553 49 S HA -0.169 4.294 4.470 -0.012 0.000 0.293 49 S C 1.314 175.962 174.600 0.081 0.000 1.296 49 S CA 0.102 58.331 58.200 0.048 0.000 1.046 49 S CB 0.483 63.696 63.200 0.021 0.000 0.810 49 S HN 0.434 nan 8.310 nan 0.000 0.505 50 H N 1.641 120.726 119.070 0.025 0.000 2.456 50 H HA -0.031 4.518 4.556 -0.012 0.000 0.296 50 H C 1.795 177.141 175.328 0.030 0.000 1.079 50 H CA 1.937 58.003 56.048 0.031 0.000 1.322 50 H CB -0.486 29.289 29.762 0.023 0.000 1.388 50 H HN 0.602 nan 8.280 nan 0.000 0.538 51 G N -0.765 107.879 108.800 -0.260 0.000 2.595 51 G HA2 -0.083 3.870 3.960 -0.012 0.000 0.213 51 G HA3 -0.083 3.870 3.960 -0.012 0.000 0.213 51 G C 0.495 175.316 174.900 -0.132 0.000 1.141 51 G CA 0.253 45.180 45.100 -0.287 0.000 0.806 51 G HN 0.435 nan 8.290 nan 0.000 0.530 52 S N 0.423 116.087 115.700 -0.061 0.000 3.116 52 S HA 0.070 4.533 4.470 -0.012 0.000 0.373 52 S C 1.758 176.348 174.600 -0.016 0.000 1.193 52 S CA 0.386 58.573 58.200 -0.023 0.000 0.972 52 S CB 0.470 63.677 63.200 0.012 0.000 0.671 52 S HN 0.629 nan 8.310 nan 0.000 0.488 53 A N 4.621 127.427 122.820 -0.023 0.000 2.067 53 A HA -0.043 4.270 4.320 -0.012 0.000 0.217 53 A C 2.081 179.666 177.584 0.001 0.000 1.156 53 A CA 0.990 53.018 52.037 -0.015 0.000 0.683 53 A CB -0.280 18.704 19.000 -0.025 0.000 0.808 53 A HN 0.902 nan 8.150 nan 0.000 0.455 54 Q N -0.253 119.537 119.800 -0.017 0.000 1.965 54 Q HA -0.129 4.204 4.340 -0.012 0.000 0.200 54 Q C 2.222 178.316 176.000 0.156 0.000 0.981 54 Q CA 1.971 57.757 55.803 -0.028 0.000 0.834 54 Q CB -0.327 28.294 28.738 -0.195 0.000 0.900 54 Q HN 0.476 nan 8.270 nan 0.000 0.426 55 V N 1.760 121.791 119.914 0.194 0.000 2.282 55 V HA -0.326 3.787 4.120 -0.012 0.000 0.249 55 V C 2.408 178.614 176.094 0.187 0.000 1.057 55 V CA 2.313 64.768 62.300 0.258 0.000 1.032 55 V CB -0.744 31.199 31.823 0.200 0.000 0.645 55 V HN 0.419 nan 8.190 nan 0.000 0.447 56 K N 0.564 121.028 120.400 0.106 0.000 2.103 56 K HA -0.153 4.160 4.320 -0.012 0.000 0.207 56 K C 2.076 178.726 176.600 0.082 0.000 1.048 56 K CA 1.824 58.149 56.287 0.064 0.000 0.930 56 K CB -0.532 31.979 32.500 0.019 0.000 0.716 56 K HN 0.494 nan 8.250 nan 0.000 0.444 57 G N -0.393 108.473 108.800 0.110 0.000 2.408 57 G HA2 -0.229 3.724 3.960 -0.012 0.000 0.215 57 G HA3 -0.229 3.724 3.960 -0.012 0.000 0.215 57 G C 1.351 176.379 174.900 0.213 0.000 1.156 57 G CA 0.617 45.788 45.100 0.119 0.000 0.793 57 G HN 0.373 nan 8.290 nan 0.000 0.535 58 H N 1.207 120.374 119.070 0.162 0.000 2.389 58 H HA 0.016 4.565 4.556 -0.012 0.000 0.299 58 H C 2.661 178.080 175.328 0.152 0.000 1.081 58 H CA 1.374 57.553 56.048 0.219 0.000 1.345 58 H CB -0.628 29.356 29.762 0.371 0.000 1.393 58 H HN 0.212 nan 8.280 nan 0.000 0.520 59 G N 0.327 109.183 108.800 0.093 0.000 2.470 59 G HA2 -0.224 3.729 3.960 -0.012 0.000 0.220 59 G HA3 -0.224 3.729 3.960 -0.012 0.000 0.220 59 G C 1.628 176.555 174.900 0.046 0.000 1.121 59 G CA 0.616 45.719 45.100 0.005 0.000 0.766 59 G HN 0.406 nan 8.290 nan 0.000 0.553 60 K N 0.304 120.752 120.400 0.080 0.000 2.076 60 K HA 0.031 4.344 4.320 -0.012 0.000 0.204 60 K C 2.480 179.146 176.600 0.110 0.000 1.051 60 K CA 0.946 57.279 56.287 0.076 0.000 0.949 60 K CB -0.067 32.472 32.500 0.065 0.000 0.726 60 K HN 0.190 nan 8.250 nan 0.000 0.443 61 K N 0.734 121.225 120.400 0.151 0.000 2.026 61 K HA -0.096 4.217 4.320 -0.012 0.000 0.208 61 K C 2.103 178.794 176.600 0.152 0.000 1.048 61 K CA 1.248 57.642 56.287 0.179 0.000 0.929 61 K CB -0.237 32.436 32.500 0.289 0.000 0.713 61 K HN -0.101 nan 8.250 nan 0.000 0.439 62 V N 1.587 121.559 119.914 0.098 0.000 2.332 62 V HA -0.283 3.830 4.120 -0.012 0.000 0.248 62 V C 2.377 178.547 176.094 0.126 0.000 1.055 62 V CA 2.117 64.453 62.300 0.060 0.000 1.038 62 V CB -0.770 31.010 31.823 -0.072 0.000 0.651 62 V HN 0.398 nan 8.190 nan 0.000 0.450 63 A N -0.116 122.806 122.820 0.170 0.000 1.933 63 A HA -0.241 4.072 4.320 -0.012 0.000 0.218 63 A C 1.953 179.745 177.584 0.348 0.000 1.175 63 A CA 2.101 54.328 52.037 0.317 0.000 0.628 63 A CB -0.555 18.586 19.000 0.236 0.000 0.814 63 A HN 0.558 nan 8.150 nan 0.000 0.444 64 D N -0.134 120.395 120.400 0.214 0.000 2.162 64 D HA 0.077 4.710 4.640 -0.012 0.000 0.203 64 D C 2.199 178.588 176.300 0.148 0.000 0.967 64 D CA 1.304 55.412 54.000 0.180 0.000 0.840 64 D CB -0.456 40.418 40.800 0.123 0.000 0.972 64 D HN 0.398 nan 8.370 nan 0.000 0.482 65 A N 0.625 123.523 122.820 0.130 0.000 1.940 65 A HA -0.120 4.193 4.320 -0.012 0.000 0.219 65 A C 2.259 179.884 177.584 0.069 0.000 1.176 65 A CA 0.926 53.022 52.037 0.097 0.000 0.631 65 A CB -0.721 18.346 19.000 0.111 0.000 0.814 65 A HN 0.217 nan 8.150 nan 0.000 0.446 66 L N -0.926 120.343 121.223 0.077 0.000 2.156 66 L HA -0.102 4.231 4.340 -0.012 0.000 0.208 66 L C 2.627 179.453 176.870 -0.073 0.000 1.095 66 L CA 1.511 56.331 54.840 -0.034 0.000 0.770 66 L CB -0.585 41.361 42.059 -0.188 0.000 0.914 66 L HN 0.340 nan 8.230 nan 0.000 0.439 67 T N -0.974 113.685 114.554 0.175 0.000 2.851 67 T HA -0.128 4.215 4.350 -0.012 0.000 0.262 67 T C 1.701 176.434 174.700 0.054 0.000 1.043 67 T CA 1.262 63.516 62.100 0.257 0.000 1.140 67 T CB -0.299 68.831 68.868 0.438 0.000 0.872 67 T HN 0.257 nan 8.240 nan 0.000 0.446 68 N N 2.211 120.918 118.700 0.012 0.000 2.061 68 N HA -0.140 4.593 4.740 -0.012 0.000 0.193 68 N C 1.855 177.242 175.510 -0.205 0.000 1.030 68 N CA 2.002 54.972 53.050 -0.134 0.000 0.856 68 N CB -0.559 37.892 38.487 -0.060 0.000 1.023 68 N HN 0.386 nan 8.380 nan 0.000 0.424 69 A N -0.155 122.648 122.820 -0.029 0.000 1.968 69 A HA 0.029 4.342 4.320 -0.012 0.000 0.217 69 A C 2.502 180.179 177.584 0.156 0.000 1.169 69 A CA 1.280 53.364 52.037 0.078 0.000 0.638 69 A CB -0.674 18.386 19.000 0.099 0.000 0.812 69 A HN 0.181 nan 8.150 nan 0.000 0.446 70 V N -0.091 119.851 119.914 0.047 0.000 2.392 70 V HA -0.276 3.837 4.120 -0.012 0.000 0.249 70 V C 2.992 179.065 176.094 -0.035 0.000 1.059 70 V CA 2.010 64.237 62.300 -0.122 0.000 1.051 70 V CB -1.100 30.569 31.823 -0.257 0.000 0.658 70 V HN 0.611 nan 8.190 nan 0.000 0.455 71 A N -0.946 121.849 122.820 -0.041 0.000 1.897 71 A HA -0.120 4.193 4.320 -0.012 0.000 0.215 71 A C 1.548 179.231 177.584 0.165 0.000 1.181 71 A CA 1.073 53.111 52.037 0.003 0.000 0.620 71 A CB -0.477 18.470 19.000 -0.089 0.000 0.821 71 A HN 0.659 nan 8.150 nan 0.000 0.443 72 H N -0.443 118.657 119.070 0.050 0.000 2.638 72 H HA 0.303 4.858 4.556 -0.002 0.000 0.293 72 H C 1.065 176.423 175.328 0.050 0.000 1.316 72 H CA -0.286 55.785 56.048 0.040 0.000 1.099 72 H CB -0.171 29.609 29.762 0.030 0.000 1.515 72 H HN 0.170 nan 8.280 nan 0.000 0.505 73 V N 0.032 120.045 119.914 0.165 0.000 3.041 73 V HA -0.098 4.015 4.120 -0.012 0.000 0.260 73 V C 0.894 177.046 176.094 0.095 0.000 1.105 73 V CA 1.477 63.864 62.300 0.145 0.000 1.125 73 V CB 0.271 32.170 31.823 0.127 0.000 0.730 73 V HN 0.410 nan 8.190 nan 0.000 0.479 74 D N -0.577 119.867 120.400 0.073 0.000 2.417 74 D HA 0.123 4.756 4.640 -0.012 0.000 0.207 74 D C 0.207 176.515 176.300 0.014 0.000 1.075 74 D CA 0.305 54.328 54.000 0.037 0.000 0.851 74 D CB 0.410 41.227 40.800 0.028 0.000 0.976 74 D HN 0.478 nan 8.370 nan 0.000 0.505 75 D N 0.457 120.868 120.400 0.017 0.000 2.945 75 D HA 0.174 4.807 4.640 -0.012 0.000 0.366 75 D C 1.533 177.825 176.300 -0.013 0.000 1.352 75 D CA -0.051 53.933 54.000 -0.027 0.000 0.810 75 D CB 0.769 41.523 40.800 -0.077 0.000 1.170 75 D HN 0.045 nan 8.370 nan 0.000 0.461 76 M N 0.159 119.758 119.600 -0.001 0.000 2.099 76 M HA -0.041 4.432 4.480 -0.012 0.000 0.262 76 M C -0.704 175.550 176.300 -0.077 0.000 1.067 76 M CA 1.589 56.888 55.300 -0.001 0.000 1.124 76 M CB -1.418 31.179 32.600 -0.006 0.000 1.353 76 M HN -0.044 nan 8.290 nan 0.000 0.410 77 P HA -0.192 nan 4.420 nan 0.000 0.216 77 P C 0.633 177.769 177.300 -0.273 0.000 1.154 77 P CA 1.537 64.409 63.100 -0.381 0.000 0.865 77 P CB -0.572 30.774 31.700 -0.590 0.000 0.789 78 N N -0.712 117.888 118.700 -0.166 0.000 2.251 78 N HA -0.024 4.710 4.740 -0.012 0.000 0.181 78 N C 1.820 177.314 175.510 -0.027 0.000 1.019 78 N CA 0.971 53.965 53.050 -0.094 0.000 0.862 78 N CB -0.813 37.623 38.487 -0.085 0.000 0.992 78 N HN -0.004 nan 8.380 nan 0.000 0.429 79 A N 2.216 125.041 122.820 0.008 0.000 1.903 79 A HA -0.112 4.201 4.320 -0.012 0.000 0.219 79 A C 2.117 179.765 177.584 0.106 0.000 1.191 79 A CA 1.323 53.438 52.037 0.131 0.000 0.638 79 A CB -0.800 18.365 19.000 0.275 0.000 0.823 79 A HN 0.304 nan 8.150 nan 0.000 0.451 80 L N -0.217 121.041 121.223 0.058 0.000 2.700 80 L HA 0.079 4.412 4.340 -0.012 0.000 0.234 80 L C 2.262 179.172 176.870 0.068 0.000 1.156 80 L CA 0.561 55.441 54.840 0.066 0.000 0.946 80 L CB 0.010 42.100 42.059 0.052 0.000 1.216 80 L HN 0.511 nan 8.230 nan 0.000 0.493 81 S N 1.256 116.981 115.700 0.042 0.000 2.407 81 S HA -0.276 4.187 4.470 -0.012 0.000 0.235 81 S C 2.108 176.747 174.600 0.065 0.000 1.036 81 S CA 1.662 59.889 58.200 0.045 0.000 1.013 81 S CB 0.088 63.297 63.200 0.015 0.000 0.820 81 S HN 0.498 nan 8.310 nan 0.000 0.476 82 A N 0.900 123.756 122.820 0.060 0.000 2.014 82 A HA 0.240 4.553 4.320 -0.012 0.000 0.218 82 A C 2.201 179.826 177.584 0.068 0.000 1.163 82 A CA 1.105 53.171 52.037 0.048 0.000 0.652 82 A CB -0.519 18.506 19.000 0.042 0.000 0.808 82 A HN 0.607 nan 8.150 nan 0.000 0.449 83 L N -1.218 120.077 121.223 0.119 0.000 2.209 83 L HA -0.045 4.288 4.340 -0.012 0.000 0.207 83 L C 2.748 179.783 176.870 0.276 0.000 1.094 83 L CA 1.035 55.991 54.840 0.192 0.000 0.790 83 L CB -0.474 41.758 42.059 0.288 0.000 0.932 83 L HN 0.437 nan 8.230 nan 0.000 0.447 84 S N 0.477 116.311 115.700 0.225 0.000 2.359 84 S HA -0.232 4.231 4.470 -0.012 0.000 0.224 84 S C 1.566 176.343 174.600 0.296 0.000 1.035 84 S CA 1.991 60.340 58.200 0.248 0.000 1.018 84 S CB -0.193 63.153 63.200 0.244 0.000 0.876 84 S HN 0.407 nan 8.310 nan 0.000 0.448 85 D N 0.738 121.239 120.400 0.169 0.000 2.116 85 D HA -0.105 4.528 4.640 -0.012 0.000 0.193 85 D C 1.823 178.193 176.300 0.117 0.000 0.998 85 D CA 1.234 55.252 54.000 0.030 0.000 0.836 85 D CB -0.399 40.346 40.800 -0.092 0.000 0.951 85 D HN 0.368 nan 8.370 nan 0.000 0.449 86 L N -0.404 120.847 121.223 0.048 0.000 2.049 86 L HA -0.058 4.275 4.340 -0.012 0.000 0.203 86 L C 1.914 178.767 176.870 -0.028 0.000 1.074 86 L CA 1.842 56.652 54.840 -0.051 0.000 0.749 86 L CB -0.563 41.382 42.059 -0.190 0.000 0.907 86 L HN 0.075 nan 8.230 nan 0.000 0.439 87 H N -0.829 118.338 119.070 0.161 0.000 2.357 87 H HA 0.059 4.607 4.556 -0.013 0.000 0.301 87 H C 2.013 177.420 175.328 0.131 0.000 1.082 87 H CA 1.371 57.525 56.048 0.177 0.000 1.342 87 H CB -0.141 29.796 29.762 0.292 0.000 1.389 87 H HN 0.522 nan 8.280 nan 0.000 0.511 88 A N 0.437 123.380 122.820 0.205 0.000 1.843 88 A HA -0.081 4.232 4.320 -0.012 0.000 0.213 88 A C 1.794 179.381 177.584 0.006 0.000 1.239 88 A CA 1.181 53.237 52.037 0.032 0.000 0.606 88 A CB -0.628 18.298 19.000 -0.124 0.000 0.903 88 A HN 0.403 nan 8.150 nan 0.000 0.455 89 H N -0.331 118.763 119.070 0.041 0.000 2.357 89 H HA 0.015 4.563 4.556 -0.013 0.000 0.301 89 H C 2.021 177.363 175.328 0.024 0.000 1.082 89 H CA 1.763 57.826 56.048 0.025 0.000 1.342 89 H CB 0.010 29.784 29.762 0.019 0.000 1.389 89 H HN 0.472 nan 8.280 nan 0.000 0.511 90 K N 0.528 121.027 120.400 0.165 0.000 2.056 90 K HA 0.047 4.360 4.320 -0.012 0.000 0.205 90 K C 1.826 178.466 176.600 0.068 0.000 1.035 90 K CA 0.586 56.922 56.287 0.082 0.000 0.955 90 K CB 0.052 32.574 32.500 0.036 0.000 0.769 90 K HN 0.156 nan 8.250 nan 0.000 0.447 91 L N 0.425 121.698 121.223 0.083 0.000 2.240 91 L HA 0.095 4.428 4.340 -0.012 0.000 0.211 91 L C 0.496 177.477 176.870 0.185 0.000 1.106 91 L CA 0.328 55.238 54.840 0.117 0.000 0.793 91 L CB -0.193 41.952 42.059 0.143 0.000 0.927 91 L HN 0.260 nan 8.230 nan 0.000 0.446 92 R N -0.008 120.592 120.500 0.166 0.000 3.261 92 R HA -0.122 4.211 4.340 -0.012 0.000 0.257 92 R C -0.706 175.749 176.300 0.258 0.000 1.014 92 R CA -0.175 56.016 56.100 0.151 0.000 0.681 92 R CB -1.896 28.461 30.300 0.095 0.000 1.155 92 R HN 0.067 nan 8.270 nan 0.000 0.424 93 V N 1.465 121.546 119.914 0.279 0.000 2.439 93 V HA -0.004 4.109 4.120 -0.012 0.000 0.271 93 V C 1.019 177.212 176.094 0.166 0.000 1.040 93 V CA -0.170 62.271 62.300 0.235 0.000 1.002 93 V CB 1.118 33.015 31.823 0.123 0.000 1.000 93 V HN 0.186 nan 8.190 nan 0.000 0.477 94 D N 8.330 128.846 120.400 0.193 0.000 2.502 94 D HA 0.001 4.634 4.640 -0.012 0.000 0.249 94 D C -1.175 175.178 176.300 0.089 0.000 1.188 94 D CA -1.361 52.710 54.000 0.119 0.000 0.890 94 D CB 1.576 42.463 40.800 0.146 0.000 1.140 94 D HN 0.270 nan 8.370 nan 0.000 0.505 95 P HA -0.228 nan 4.420 nan 0.000 0.219 95 P C 1.607 178.939 177.300 0.053 0.000 1.151 95 P CA 0.518 63.615 63.100 -0.005 0.000 0.850 95 P CB 0.170 31.827 31.700 -0.072 0.000 0.784 96 V N -0.182 119.747 119.914 0.024 0.000 2.453 96 V HA -0.305 3.808 4.120 -0.012 0.000 0.252 96 V C 1.656 177.728 176.094 -0.035 0.000 1.068 96 V CA 2.397 64.689 62.300 -0.013 0.000 1.070 96 V CB -1.245 30.561 31.823 -0.027 0.000 0.664 96 V HN 0.124 nan 8.190 nan 0.000 0.461 97 N N -0.556 118.135 118.700 -0.015 0.000 2.309 97 N HA -0.057 4.676 4.740 -0.012 0.000 0.182 97 N C 1.508 176.916 175.510 -0.170 0.000 1.018 97 N CA 1.510 54.485 53.050 -0.126 0.000 0.876 97 N CB -0.309 38.034 38.487 -0.239 0.000 0.972 97 N HN 0.585 nan 8.380 nan 0.000 0.434 98 F N 1.287 121.132 119.950 -0.175 0.000 2.206 98 F HA 0.035 4.556 4.527 -0.010 0.000 0.298 98 F C 2.024 177.746 175.800 -0.130 0.000 1.090 98 F CA 0.731 58.632 58.000 -0.164 0.000 1.323 98 F CB 0.011 38.908 39.000 -0.172 0.000 1.028 98 F HN -0.071 nan 8.300 nan 0.000 0.492 99 K N 0.523 120.949 120.400 0.044 0.000 2.032 99 K HA -0.183 4.130 4.320 -0.012 0.000 0.209 99 K C 1.954 178.514 176.600 -0.066 0.000 1.048 99 K CA 1.518 57.792 56.287 -0.022 0.000 0.927 99 K CB -0.542 31.923 32.500 -0.059 0.000 0.712 99 K HN 0.305 nan 8.250 nan 0.000 0.441 100 L N 0.517 121.633 121.223 -0.179 0.000 1.994 100 L HA -0.198 4.135 4.340 -0.012 0.000 0.208 100 L C 2.545 179.382 176.870 -0.055 0.000 1.071 100 L CA 0.801 55.471 54.840 -0.284 0.000 0.745 100 L CB -0.620 41.123 42.059 -0.528 0.000 0.892 100 L HN 0.151 nan 8.230 nan 0.000 0.431 101 L N -0.357 120.795 121.223 -0.119 0.000 2.083 101 L HA -0.148 4.185 4.340 -0.012 0.000 0.209 101 L C 2.605 179.445 176.870 -0.050 0.000 1.083 101 L CA 1.626 56.389 54.840 -0.127 0.000 0.752 101 L CB -0.388 41.511 42.059 -0.267 0.000 0.899 101 L HN 0.103 nan 8.230 nan 0.000 0.433 102 S N -1.341 114.355 115.700 -0.007 0.000 2.356 102 S HA -0.264 4.199 4.470 -0.012 0.000 0.223 102 S C 1.934 176.606 174.600 0.121 0.000 1.032 102 S CA 1.356 59.586 58.200 0.050 0.000 1.005 102 S CB -0.656 62.579 63.200 0.059 0.000 0.867 102 S HN 0.722 nan 8.310 nan 0.000 0.449 103 H N 0.989 120.083 119.070 0.040 0.000 2.319 103 H HA -0.102 4.447 4.556 -0.012 0.000 0.297 103 H C 2.112 177.479 175.328 0.065 0.000 1.097 103 H CA 1.640 57.734 56.048 0.076 0.000 1.285 103 H CB -0.934 28.885 29.762 0.095 0.000 1.368 103 H HN 0.375 nan 8.280 nan 0.000 0.495 104 C N 0.455 119.713 119.300 -0.070 0.000 2.422 104 C HA -0.053 4.400 4.460 -0.012 0.000 0.279 104 C C 2.984 177.908 174.990 -0.110 0.000 1.305 104 C CA 0.683 59.613 59.018 -0.148 0.000 1.757 104 C CB -1.123 26.573 27.740 -0.073 0.000 1.962 104 C HN 0.607 nan 8.230 nan 0.000 0.499 105 L N 0.348 121.548 121.223 -0.039 0.000 2.109 105 L HA -0.029 4.304 4.340 -0.012 0.000 0.207 105 L C 2.210 179.084 176.870 0.006 0.000 1.086 105 L CA 1.802 56.651 54.840 0.014 0.000 0.760 105 L CB -0.596 41.501 42.059 0.064 0.000 0.910 105 L HN 0.399 nan 8.230 nan 0.000 0.437 106 L N -1.545 119.683 121.223 0.009 0.000 2.179 106 L HA -0.119 4.214 4.340 -0.012 0.000 0.208 106 L C 2.479 179.165 176.870 -0.308 0.000 1.096 106 L CA 0.299 55.136 54.840 -0.005 0.000 0.779 106 L CB -0.424 41.730 42.059 0.159 0.000 0.922 106 L HN 0.011 nan 8.230 nan 0.000 0.443 107 V N -0.468 119.284 119.914 -0.270 0.000 2.343 107 V HA -0.266 3.847 4.120 -0.012 0.000 0.247 107 V C 2.499 178.410 176.094 -0.305 0.000 1.051 107 V CA 2.322 64.427 62.300 -0.325 0.000 1.036 107 V CB -0.801 30.833 31.823 -0.315 0.000 0.654 107 V HN 0.456 nan 8.190 nan 0.000 0.451 108 T N 0.149 114.564 114.554 -0.231 0.000 2.915 108 T HA -0.054 4.289 4.350 -0.012 0.000 0.269 108 T C 1.711 176.211 174.700 -0.333 0.000 1.071 108 T CA 1.072 63.054 62.100 -0.196 0.000 1.132 108 T CB -0.144 68.641 68.868 -0.139 0.000 0.878 108 T HN 0.167 nan 8.240 nan 0.000 0.479 109 L N 0.660 121.656 121.223 -0.378 0.000 2.202 109 L HA 0.379 4.712 4.340 -0.012 0.000 0.205 109 L C 2.681 179.253 176.870 -0.496 0.000 1.083 109 L CA 0.788 55.383 54.840 -0.408 0.000 0.790 109 L CB -1.248 40.716 42.059 -0.158 0.000 0.942 109 L HN 0.161 nan 8.230 nan 0.000 0.452 110 A N -0.026 122.245 122.820 -0.916 0.000 1.851 110 A HA -0.133 4.180 4.320 -0.012 0.000 0.216 110 A C 2.023 179.336 177.584 -0.453 0.000 1.195 110 A CA 1.704 53.097 52.037 -1.074 0.000 0.622 110 A CB -0.981 17.205 19.000 -1.357 0.000 0.831 110 A HN 0.313 nan 8.150 nan 0.000 0.444 111 A N -2.303 120.310 122.820 -0.345 0.000 2.324 111 A HA 0.310 4.623 4.320 -0.012 0.000 0.240 111 A C 1.074 178.510 177.584 -0.247 0.000 1.347 111 A CA 0.581 52.481 52.037 -0.228 0.000 1.036 111 A CB -0.635 18.264 19.000 -0.170 0.000 0.917 111 A HN 0.712 nan 8.150 nan 0.000 0.519 112 H N -1.898 116.994 119.070 -0.297 0.000 2.040 112 H HA 0.186 4.735 4.556 -0.011 0.000 0.152 112 H C -0.427 174.749 175.328 -0.254 0.000 0.955 112 H CA 0.158 56.023 56.048 -0.304 0.000 0.849 112 H CB 0.460 29.898 29.762 -0.540 0.000 0.800 112 H HN 0.338 nan 8.280 nan 0.000 0.375 113 L N 3.984 125.127 121.223 -0.135 0.000 2.679 113 L HA 0.264 4.597 4.340 -0.012 0.000 0.238 113 L C -2.148 174.712 176.870 -0.017 0.000 1.330 113 L CA -1.106 53.689 54.840 -0.075 0.000 0.935 113 L CB 1.614 43.624 42.059 -0.082 0.000 1.243 113 L HN 0.034 nan 8.230 nan 0.000 0.484 114 P HA 0.099 nan 4.420 nan 0.000 0.257 114 P C 0.951 178.289 177.300 0.063 0.000 1.281 114 P CA 0.168 63.288 63.100 0.034 0.000 0.826 114 P CB 0.623 32.314 31.700 -0.015 0.000 1.237 115 A N -0.045 122.803 122.820 0.046 0.000 2.308 115 A HA 0.102 4.415 4.320 -0.012 0.000 0.217 115 A C 1.647 179.264 177.584 0.056 0.000 1.216 115 A CA 0.412 52.475 52.037 0.043 0.000 0.864 115 A CB -0.120 18.895 19.000 0.025 0.000 0.902 115 A HN 0.001 nan 8.150 nan 0.000 0.499 116 E N -1.342 118.909 120.200 0.085 0.000 2.354 116 E HA 0.097 4.440 4.350 -0.012 0.000 0.203 116 E C 0.064 176.741 176.600 0.130 0.000 0.841 116 E CA -0.102 56.354 56.400 0.093 0.000 1.046 116 E CB -0.521 29.236 29.700 0.095 0.000 1.040 116 E HN 0.441 nan 8.360 nan 0.000 0.504 117 F N 5.017 124.970 119.950 0.005 0.000 2.575 117 F HA -0.014 4.506 4.527 -0.012 0.000 0.380 117 F C 0.570 176.396 175.800 0.043 0.000 1.153 117 F CA -0.002 58.007 58.000 0.015 0.000 1.360 117 F CB -0.850 38.135 39.000 -0.026 0.000 1.722 117 F HN -0.177 nan 8.300 nan 0.000 0.647 118 T N -0.002 114.524 114.554 -0.047 0.000 2.701 118 T HA 0.094 4.437 4.350 -0.012 0.000 0.303 118 T C -1.329 173.285 174.700 -0.144 0.000 1.030 118 T CA -1.205 60.861 62.100 -0.055 0.000 1.010 118 T CB 0.402 69.252 68.868 -0.030 0.000 1.007 118 T HN 0.061 nan 8.240 nan 0.000 0.532 119 P HA -0.004 nan 4.420 nan 0.000 0.217 119 P C 1.645 178.869 177.300 -0.127 0.000 1.150 119 P CA 1.375 64.417 63.100 -0.096 0.000 0.832 119 P CB -0.354 31.312 31.700 -0.056 0.000 0.787 120 A N -0.789 121.976 122.820 -0.090 0.000 1.930 120 A HA -0.113 4.200 4.320 -0.012 0.000 0.217 120 A C 2.307 179.845 177.584 -0.077 0.000 1.175 120 A CA 1.605 53.598 52.037 -0.074 0.000 0.627 120 A CB -1.526 17.447 19.000 -0.045 0.000 0.815 120 A HN 0.046 nan 8.150 nan 0.000 0.443 121 V N -0.798 119.059 119.914 -0.095 0.000 2.407 121 V HA -0.213 3.900 4.120 -0.012 0.000 0.245 121 V C 2.337 178.367 176.094 -0.106 0.000 1.041 121 V CA 1.866 64.118 62.300 -0.079 0.000 1.040 121 V CB -0.996 30.796 31.823 -0.052 0.000 0.671 121 V HN 0.852 nan 8.190 nan 0.000 0.455 122 H N 0.382 119.169 119.070 -0.472 0.000 2.431 122 H HA -0.247 4.302 4.556 -0.012 0.000 0.297 122 H C 2.181 177.400 175.328 -0.180 0.000 1.115 122 H CA 1.382 57.101 56.048 -0.548 0.000 1.277 122 H CB 0.186 29.414 29.762 -0.890 0.000 1.372 122 H HN 0.444 nan 8.280 nan 0.000 0.516 123 A N 0.087 122.850 122.820 -0.095 0.000 1.858 123 A HA -0.156 4.157 4.320 -0.012 0.000 0.216 123 A C 2.581 180.169 177.584 0.006 0.000 1.190 123 A CA 1.791 53.778 52.037 -0.083 0.000 0.617 123 A CB -0.643 18.301 19.000 -0.094 0.000 0.827 123 A HN 0.503 nan 8.150 nan 0.000 0.443 124 S N -0.223 115.489 115.700 0.019 0.000 2.436 124 S HA 0.063 4.526 4.470 -0.012 0.000 0.228 124 S C 1.759 176.426 174.600 0.112 0.000 1.014 124 S CA 1.004 59.232 58.200 0.048 0.000 0.950 124 S CB -0.300 62.911 63.200 0.018 0.000 0.784 124 S HN 0.455 nan 8.310 nan 0.000 0.504 125 L N 1.128 122.429 121.223 0.131 0.000 2.068 125 L HA -0.069 4.264 4.340 -0.012 0.000 0.204 125 L C 2.389 179.411 176.870 0.253 0.000 1.076 125 L CA 1.306 56.274 54.840 0.214 0.000 0.753 125 L CB -0.571 41.618 42.059 0.218 0.000 0.910 125 L HN 0.234 nan 8.230 nan 0.000 0.439 126 D N 0.286 120.812 120.400 0.210 0.000 2.106 126 D HA -0.236 4.397 4.640 -0.012 0.000 0.191 126 D C 2.159 178.524 176.300 0.108 0.000 0.997 126 D CA 1.639 55.740 54.000 0.168 0.000 0.834 126 D CB 0.184 41.076 40.800 0.154 0.000 0.956 126 D HN 0.093 nan 8.370 nan 0.000 0.448 127 K N -0.773 119.685 120.400 0.096 0.000 2.032 127 K HA -0.154 4.159 4.320 -0.012 0.000 0.209 127 K C 2.149 178.796 176.600 0.078 0.000 1.048 127 K CA 1.293 57.620 56.287 0.067 0.000 0.927 127 K CB -0.449 32.086 32.500 0.060 0.000 0.712 127 K HN 0.251 nan 8.250 nan 0.000 0.441 128 F N 1.761 121.702 119.950 -0.015 0.000 2.161 128 F HA -0.173 4.344 4.527 -0.016 0.000 0.300 128 F C 1.629 177.402 175.800 -0.045 0.000 1.089 128 F CA 1.304 59.282 58.000 -0.036 0.000 1.282 128 F CB -0.132 38.836 39.000 -0.054 0.000 1.010 128 F HN -0.100 nan 8.300 nan 0.000 0.485 129 L N 0.084 121.182 121.223 -0.207 0.000 2.109 129 L HA -0.065 4.268 4.340 -0.012 0.000 0.207 129 L C 2.854 179.602 176.870 -0.204 0.000 1.086 129 L CA 0.916 55.572 54.840 -0.305 0.000 0.760 129 L CB -1.132 40.895 42.059 -0.054 0.000 0.910 129 L HN 0.257 nan 8.230 nan 0.000 0.437 130 A N -0.664 122.092 122.820 -0.106 0.000 1.933 130 A HA -0.187 4.126 4.320 -0.012 0.000 0.218 130 A C 2.517 180.023 177.584 -0.131 0.000 1.175 130 A CA 2.012 53.996 52.037 -0.088 0.000 0.628 130 A CB -0.566 18.409 19.000 -0.043 0.000 0.814 130 A HN 0.338 nan 8.150 nan 0.000 0.444 131 S N -0.582 115.025 115.700 -0.154 0.000 2.382 131 S HA -0.115 4.348 4.470 -0.012 0.000 0.228 131 S C 1.817 176.300 174.600 -0.195 0.000 1.027 131 S CA 1.459 59.572 58.200 -0.146 0.000 0.991 131 S CB -0.296 62.841 63.200 -0.105 0.000 0.823 131 S HN 0.364 nan 8.310 nan 0.000 0.469 132 V N 1.072 120.794 119.914 -0.320 0.000 2.591 132 V HA -0.056 4.057 4.120 -0.012 0.000 0.249 132 V C 2.266 178.235 176.094 -0.209 0.000 1.053 132 V CA 1.420 63.543 62.300 -0.296 0.000 1.068 132 V CB -0.646 30.904 31.823 -0.455 0.000 0.689 132 V HN 0.390 nan 8.190 nan 0.000 0.462 133 S N 0.019 115.592 115.700 -0.211 0.000 2.368 133 S HA -0.176 4.287 4.470 -0.012 0.000 0.224 133 S C 2.098 176.430 174.600 -0.447 0.000 1.029 133 S CA 1.822 59.818 58.200 -0.340 0.000 0.988 133 S CB -0.351 62.744 63.200 -0.176 0.000 0.838 133 S HN 0.693 nan 8.310 nan 0.000 0.462 134 T N 2.656 117.060 114.554 -0.250 0.000 2.580 134 T HA -0.140 4.203 4.350 -0.012 0.000 0.265 134 T C 1.979 176.617 174.700 -0.103 0.000 1.063 134 T CA 1.711 63.708 62.100 -0.172 0.000 1.170 134 T CB -0.873 67.945 68.868 -0.084 0.000 0.863 134 T HN 0.201 nan 8.240 nan 0.000 0.418 135 V N 1.974 121.886 119.914 -0.004 0.000 2.250 135 V HA -0.219 3.894 4.120 -0.012 0.000 0.253 135 V C 2.522 178.654 176.094 0.064 0.000 1.065 135 V CA 1.859 64.240 62.300 0.136 0.000 1.039 135 V CB -0.900 30.939 31.823 0.027 0.000 0.647 135 V HN 0.467 nan 8.190 nan 0.000 0.446 136 L N 0.349 121.513 121.223 -0.099 0.000 2.313 136 L HA -0.051 4.282 4.340 -0.012 0.000 0.214 136 L C 2.410 179.150 176.870 -0.216 0.000 1.119 136 L CA 1.726 56.514 54.840 -0.088 0.000 0.809 136 L CB -1.012 40.993 42.059 -0.089 0.000 0.933 136 L HN 0.603 nan 8.230 nan 0.000 0.449 137 T N -4.888 109.410 114.554 -0.427 0.000 3.107 137 T HA 0.135 4.478 4.350 -0.012 0.000 0.249 137 T C 0.924 175.490 174.700 -0.223 0.000 1.096 137 T CA -0.206 61.678 62.100 -0.359 0.000 1.012 137 T CB 0.205 68.783 68.868 -0.484 0.000 0.977 137 T HN 0.021 nan 8.240 nan 0.000 0.527 138 S N 1.024 116.614 115.700 -0.183 0.000 2.693 138 S HA 0.527 4.990 4.470 -0.012 0.000 0.276 138 S C -0.201 174.271 174.600 -0.212 0.000 1.192 138 S CA -0.846 57.206 58.200 -0.247 0.000 0.994 138 S CB 1.092 64.052 63.200 -0.400 0.000 1.012 138 S HN 0.295 nan 8.310 nan 0.000 0.550 139 K N 1.269 121.484 120.400 -0.309 0.000 2.579 139 K HA 0.258 4.571 4.320 -0.012 0.000 0.225 139 K C -0.901 175.629 176.600 -0.117 0.000 0.992 139 K CA -0.115 56.047 56.287 -0.209 0.000 1.018 139 K CB 0.771 33.066 32.500 -0.341 0.000 1.249 139 K HN 0.587 nan 8.250 nan 0.000 0.489 140 Y N 1.420 121.765 120.300 0.075 0.000 2.511 140 Y HA 0.107 4.654 4.550 -0.005 0.000 0.279 140 Y C 0.557 176.493 175.900 0.059 0.000 1.157 140 Y CA 0.300 58.429 58.100 0.049 0.000 1.300 140 Y CB 0.561 39.043 38.460 0.036 0.000 1.052 140 Y HN 0.263 nan 8.280 nan 0.000 0.529 141 R N 0.000 120.632 120.500 0.220 0.000 2.786 141 R HA 0.000 4.333 4.340 -0.012 0.000 0.208 141 R CA 0.000 56.185 56.100 0.142 0.000 0.921 141 R CB 0.000 30.360 30.300 0.100 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535