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 1s1s_1_A DATA FIRST_RESID 6 DATA SEQUENCE RKEAVIIMNV AAHHGSELNG ELLLNSIQQA GFIFGDMNIY HRHLSPDGSG DATA SEQUENCE PALFSLANMV KPGTFDPEMK DFTTPGVTIF MQVPSYGDEL QLFKLMLQSA DATA SEQUENCE QHIADEVGGV VLDDQRRMMT PQKLREYQDI IREVKDANA 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.297 176.300 -0.005 0.000 0.893 6 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 6 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 7 K N 0.414 120.811 120.400 -0.005 0.000 2.243 7 K HA 0.076 4.394 4.320 -0.004 0.000 0.201 7 K C -0.022 176.573 176.600 -0.008 0.000 1.051 7 K CA 0.909 57.191 56.287 -0.008 0.000 0.970 7 K CB 0.559 33.054 32.500 -0.008 0.000 0.755 7 K HN 0.655 nan 8.250 nan 0.000 0.465 8 E N -0.461 119.737 120.200 -0.002 0.000 2.369 8 E HA 0.654 5.002 4.350 -0.004 0.000 0.270 8 E C -1.142 175.466 176.600 0.012 0.000 0.909 8 E CA -0.789 55.614 56.400 0.004 0.000 0.775 8 E CB 2.341 32.045 29.700 0.008 0.000 1.270 8 E HN 0.082 nan 8.360 nan 0.000 0.445 9 A N 0.286 123.120 122.820 0.023 0.000 2.567 9 A HA 0.568 4.886 4.320 -0.004 0.000 0.291 9 A C -1.651 175.969 177.584 0.059 0.000 1.048 9 A CA -0.612 51.446 52.037 0.035 0.000 0.661 9 A CB 1.086 20.102 19.000 0.028 0.000 1.288 9 A HN 0.202 nan 8.150 nan 0.000 0.424 10 V N 1.799 121.759 119.914 0.076 0.000 2.588 10 V HA 0.464 4.582 4.120 -0.004 0.000 0.304 10 V C -0.664 175.503 176.094 0.122 0.000 1.042 10 V CA -0.608 61.762 62.300 0.117 0.000 0.877 10 V CB 1.652 33.550 31.823 0.126 0.000 0.996 10 V HN 0.674 nan 8.190 nan 0.000 0.425 11 I N 5.800 126.440 120.570 0.117 0.000 2.312 11 I HA 0.434 4.602 4.170 -0.004 0.000 0.291 11 I C -0.124 176.042 176.117 0.081 0.000 1.031 11 I CA -0.109 61.222 61.300 0.052 0.000 1.293 11 I CB 0.809 38.781 38.000 -0.047 0.000 1.403 11 I HN 0.462 nan 8.210 nan 0.000 0.484 12 I N 7.861 128.497 120.570 0.110 0.000 2.418 12 I HA 0.432 4.600 4.170 -0.004 0.000 0.287 12 I C 0.035 176.227 176.117 0.125 0.000 1.008 12 I CA -0.500 60.884 61.300 0.140 0.000 1.104 12 I CB 1.537 39.627 38.000 0.149 0.000 1.264 12 I HN 0.529 nan 8.210 nan 0.000 0.438 13 M N 4.649 124.295 119.600 0.077 0.000 2.727 13 M HA 0.652 5.130 4.480 -0.004 0.000 0.300 13 M C -1.505 174.841 176.300 0.076 0.000 1.246 13 M CA -0.752 54.596 55.300 0.080 0.000 0.835 13 M CB 2.479 35.081 32.600 0.004 0.000 1.755 13 M HN 0.308 nan 8.290 nan 0.000 0.473 14 N N 0.200 118.940 118.700 0.066 0.000 2.262 14 N HA 0.648 5.386 4.740 -0.004 0.000 0.295 14 N C -1.780 173.744 175.510 0.023 0.000 1.161 14 N CA -0.621 52.460 53.050 0.051 0.000 0.767 14 N CB 3.223 41.744 38.487 0.056 0.000 1.499 14 N HN 0.494 nan 8.380 nan 0.000 0.476 15 V N 1.112 121.034 119.914 0.014 0.000 2.325 15 V HA 0.594 4.712 4.120 -0.004 0.000 0.280 15 V C -0.184 175.907 176.094 -0.006 0.000 1.016 15 V CA -0.542 61.752 62.300 -0.010 0.000 0.818 15 V CB 0.721 32.529 31.823 -0.025 0.000 1.019 15 V HN 0.819 nan 8.190 nan 0.000 0.434 16 A N 3.847 126.654 122.820 -0.021 0.000 2.350 16 A HA 1.000 5.318 4.320 -0.004 0.000 0.318 16 A C 0.191 177.743 177.584 -0.053 0.000 1.132 16 A CA -0.273 51.755 52.037 -0.015 0.000 0.811 16 A CB 1.538 20.541 19.000 0.006 0.000 1.313 16 A HN 1.143 nan 8.150 nan 0.000 0.454 17 A N 0.055 122.867 122.820 -0.013 0.000 2.304 17 A HA 0.565 4.883 4.320 -0.004 0.000 0.271 17 A C -0.002 177.595 177.584 0.022 0.000 1.091 17 A CA -0.307 51.731 52.037 0.000 0.000 0.812 17 A CB -0.343 18.686 19.000 0.048 0.000 1.056 17 A HN 0.925 nan 8.150 nan 0.000 0.489 18 H N 0.386 119.495 119.070 0.064 0.000 2.836 18 H HA 0.134 4.688 4.556 -0.003 0.000 0.368 18 H C 0.238 175.672 175.328 0.175 0.000 1.164 18 H CA 0.825 56.925 56.048 0.086 0.000 1.425 18 H CB 0.120 29.891 29.762 0.016 0.000 1.414 18 H HN 0.721 nan 8.280 nan 0.000 0.614 19 H N 0.391 119.540 119.070 0.131 0.000 2.964 19 H HA 0.132 4.686 4.556 -0.004 0.000 0.328 19 H C 1.125 176.491 175.328 0.064 0.000 1.030 19 H CA 0.312 56.403 56.048 0.071 0.000 1.445 19 H CB 0.387 30.181 29.762 0.053 0.000 1.449 19 H HN 1.001 nan 8.280 nan 0.000 0.581 20 G N 2.140 111.031 108.800 0.152 0.000 2.131 20 G HA2 -0.266 3.691 3.960 -0.004 0.000 0.223 20 G HA3 -0.266 3.691 3.960 -0.004 0.000 0.223 20 G C 0.091 175.033 174.900 0.069 0.000 0.990 20 G CA 0.189 45.343 45.100 0.090 0.000 0.671 20 G HN 0.957 nan 8.290 nan 0.000 0.521 21 S N -2.000 113.747 115.700 0.078 0.000 2.703 21 S HA 0.821 5.289 4.470 -0.004 0.000 0.273 21 S C -1.100 173.532 174.600 0.053 0.000 1.178 21 S CA -0.302 57.933 58.200 0.059 0.000 0.838 21 S CB 2.594 65.835 63.200 0.068 0.000 1.178 21 S HN 0.499 nan 8.310 nan 0.000 0.494 22 E N -0.442 119.780 120.200 0.037 0.000 2.449 22 E HA 0.488 4.836 4.350 -0.004 0.000 0.278 22 E C -1.370 175.233 176.600 0.005 0.000 0.992 22 E CA -0.855 55.559 56.400 0.024 0.000 0.807 22 E CB 1.962 31.672 29.700 0.016 0.000 1.350 22 E HN 0.586 nan 8.360 nan 0.000 0.462 23 L N 1.725 122.942 121.223 -0.010 0.000 2.326 23 L HA 0.293 4.630 4.340 -0.004 0.000 0.278 23 L C 0.488 177.290 176.870 -0.115 0.000 1.092 23 L CA -0.754 54.061 54.840 -0.042 0.000 0.810 23 L CB 0.328 42.370 42.059 -0.028 0.000 1.153 23 L HN 0.386 nan 8.230 nan 0.000 0.439 24 N N 1.900 120.526 118.700 -0.123 0.000 2.438 24 N HA -0.001 4.737 4.740 -0.004 0.000 0.267 24 N C 0.941 176.267 175.510 -0.306 0.000 1.222 24 N CA 0.506 53.449 53.050 -0.179 0.000 0.930 24 N CB 1.780 40.198 38.487 -0.116 0.000 1.083 24 N HN 0.783 nan 8.380 nan 0.000 0.476 25 G N 3.510 111.962 108.800 -0.579 0.000 2.446 25 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.217 25 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.217 25 G C 1.087 175.704 174.900 -0.472 0.000 1.168 25 G CA 0.793 45.222 45.100 -1.118 0.000 0.771 25 G HN 0.786 nan 8.290 nan 0.000 0.551 26 E N -0.317 119.732 120.200 -0.252 0.000 2.077 26 E HA -0.121 4.227 4.350 -0.004 0.000 0.193 26 E C 2.362 178.921 176.600 -0.068 0.000 0.989 26 E CA 0.860 57.216 56.400 -0.073 0.000 0.800 26 E CB -0.208 29.466 29.700 -0.043 0.000 0.746 26 E HN 0.314 nan 8.360 nan 0.000 0.452 27 L N 0.653 121.818 121.223 -0.098 0.000 2.141 27 L HA -0.071 4.267 4.340 -0.004 0.000 0.209 27 L C 2.136 178.959 176.870 -0.078 0.000 1.094 27 L CA 1.131 55.926 54.840 -0.074 0.000 0.763 27 L CB -0.415 41.599 42.059 -0.075 0.000 0.908 27 L HN 0.285 nan 8.230 nan 0.000 0.437 28 L N -0.929 120.232 121.223 -0.103 0.000 2.023 28 L HA -0.132 4.206 4.340 -0.004 0.000 0.205 28 L C 2.252 179.051 176.870 -0.119 0.000 1.073 28 L CA 1.759 56.542 54.840 -0.095 0.000 0.745 28 L CB -0.591 41.427 42.059 -0.068 0.000 0.900 28 L HN 0.240 nan 8.230 nan 0.000 0.435 29 L N 0.007 121.185 121.223 -0.076 0.000 2.079 29 L HA -0.232 4.106 4.340 -0.004 0.000 0.210 29 L C 2.463 179.272 176.870 -0.101 0.000 1.081 29 L CA 1.590 56.358 54.840 -0.120 0.000 0.752 29 L CB -0.974 41.111 42.059 0.043 0.000 0.896 29 L HN 0.528 nan 8.230 nan 0.000 0.433 30 N N 0.192 118.865 118.700 -0.046 0.000 2.216 30 N HA -0.162 4.576 4.740 -0.004 0.000 0.183 30 N C 2.008 177.517 175.510 -0.002 0.000 1.017 30 N CA 1.623 54.664 53.050 -0.014 0.000 0.861 30 N CB 0.182 38.667 38.487 -0.004 0.000 0.986 30 N HN 0.390 nan 8.380 nan 0.000 0.428 31 S N 0.355 116.043 115.700 -0.020 0.000 2.406 31 S HA 0.035 4.503 4.470 -0.004 0.000 0.228 31 S C 2.219 176.847 174.600 0.047 0.000 1.020 31 S CA 0.240 58.464 58.200 0.041 0.000 0.965 31 S CB -0.493 62.700 63.200 -0.011 0.000 0.798 31 S HN 0.289 nan 8.310 nan 0.000 0.488 32 I N 1.682 122.184 120.570 -0.112 0.000 2.286 32 I HA -0.194 3.974 4.170 -0.004 0.000 0.248 32 I C 2.890 178.998 176.117 -0.016 0.000 1.115 32 I CA 1.381 62.542 61.300 -0.231 0.000 1.392 32 I CB -0.359 37.217 38.000 -0.705 0.000 1.065 32 I HN 0.432 nan 8.210 nan 0.000 0.418 33 Q N -0.052 119.743 119.800 -0.008 0.000 2.137 33 Q HA -0.215 4.122 4.340 -0.004 0.000 0.198 33 Q C 2.174 178.228 176.000 0.089 0.000 0.960 33 Q CA 0.948 56.805 55.803 0.091 0.000 0.847 33 Q CB -0.102 28.686 28.738 0.083 0.000 0.915 33 Q HN 0.509 nan 8.270 nan 0.000 0.448 34 Q N 0.318 120.163 119.800 0.076 0.000 2.170 34 Q HA -0.121 4.216 4.340 -0.004 0.000 0.203 34 Q C 1.764 177.740 176.000 -0.041 0.000 0.976 34 Q CA 1.193 57.030 55.803 0.058 0.000 0.858 34 Q CB -0.041 28.794 28.738 0.163 0.000 0.907 34 Q HN 0.368 nan 8.270 nan 0.000 0.433 35 A N -0.626 122.216 122.820 0.037 0.000 2.209 35 A HA 0.129 4.447 4.320 -0.004 0.000 0.212 35 A C 1.462 179.085 177.584 0.065 0.000 1.158 35 A CA 1.103 53.157 52.037 0.029 0.000 0.742 35 A CB -0.403 18.796 19.000 0.332 0.000 0.790 35 A HN 0.588 nan 8.150 nan 0.000 0.472 36 G N -2.652 106.190 108.800 0.070 0.000 2.159 36 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.227 36 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.227 36 G C -0.042 174.847 174.900 -0.019 0.000 0.986 36 G CA -0.034 45.057 45.100 -0.015 0.000 0.651 36 G HN 0.294 nan 8.290 nan 0.000 0.523 37 F N 0.928 120.916 119.950 0.064 0.000 2.389 37 F HA 0.655 5.180 4.527 -0.004 0.000 0.337 37 F C 0.801 176.757 175.800 0.260 0.000 1.112 37 F CA -0.741 57.344 58.000 0.143 0.000 1.192 37 F CB 0.869 39.930 39.000 0.101 0.000 1.185 37 F HN -0.117 nan 8.300 nan 0.000 0.552 38 I N 3.710 124.581 120.570 0.501 0.000 2.406 38 I HA 0.164 4.332 4.170 -0.004 0.000 0.290 38 I C -0.329 176.032 176.117 0.407 0.000 0.999 38 I CA -1.000 60.553 61.300 0.421 0.000 1.124 38 I CB 1.116 39.278 38.000 0.270 0.000 1.289 38 I HN 0.408 nan 8.210 nan 0.000 0.441 39 F N 5.439 125.442 119.950 0.089 0.000 2.529 39 F HA 0.528 5.053 4.527 -0.003 0.000 0.365 39 F C 0.785 176.555 175.800 -0.050 0.000 1.102 39 F CA 1.150 58.928 58.000 -0.369 0.000 1.271 39 F CB 0.813 39.516 39.000 -0.496 0.000 1.120 39 F HN 0.628 nan 8.300 nan 0.000 0.579 40 G N 3.737 112.148 108.800 -0.648 0.000 2.818 40 G HA2 0.052 4.010 3.960 -0.004 0.000 0.109 40 G HA3 0.052 4.010 3.960 -0.004 0.000 0.109 40 G C -1.287 173.443 174.900 -0.283 0.000 1.206 40 G CA -0.749 44.185 45.100 -0.277 0.000 1.243 40 G HN 0.469 nan 8.290 nan 0.000 0.609 41 D N 0.294 120.623 120.400 -0.119 0.000 2.730 41 D HA 0.279 4.916 4.640 -0.004 0.000 0.225 41 D C 1.185 177.507 176.300 0.036 0.000 1.107 41 D CA 1.066 55.022 54.000 -0.072 0.000 0.837 41 D CB 0.380 41.059 40.800 -0.202 0.000 1.171 41 D HN 0.449 nan 8.370 nan 0.000 0.498 42 M N 2.122 121.720 119.600 -0.002 0.000 2.835 42 M HA -0.352 4.126 4.480 -0.004 0.000 0.177 42 M C 0.035 176.322 176.300 -0.022 0.000 0.640 42 M CA 0.473 55.785 55.300 0.020 0.000 0.635 42 M CB -1.396 31.254 32.600 0.085 0.000 2.307 42 M HN 0.689 nan 8.290 nan 0.000 0.400 43 N N -0.325 118.278 118.700 -0.161 0.000 2.776 43 N HA -0.176 4.561 4.740 -0.004 0.000 0.249 43 N C -0.129 175.236 175.510 -0.242 0.000 1.111 43 N CA 1.494 54.394 53.050 -0.250 0.000 0.711 43 N CB -1.559 36.988 38.487 0.100 0.000 1.065 43 N HN 0.871 nan 8.380 nan 0.000 0.556 44 I N -4.623 115.737 120.570 -0.350 0.000 3.445 44 I HA 0.600 4.768 4.170 -0.004 0.000 0.303 44 I C -0.241 175.565 176.117 -0.518 0.000 1.129 44 I CA -1.118 60.113 61.300 -0.115 0.000 0.989 44 I CB 0.957 38.989 38.000 0.053 0.000 1.314 44 I HN -0.233 nan 8.210 nan 0.000 0.488 45 Y N -0.440 119.709 120.300 -0.252 0.000 2.403 45 Y HA 0.597 5.144 4.550 -0.004 0.000 0.323 45 Y C -0.604 175.045 175.900 -0.419 0.000 1.226 45 Y CA 0.079 58.061 58.100 -0.196 0.000 1.235 45 Y CB 1.367 39.791 38.460 -0.059 0.000 1.248 45 Y HN 0.491 nan 8.280 nan 0.000 0.489 46 H N -0.515 118.781 119.070 0.376 0.000 2.996 46 H HA 0.522 5.076 4.556 -0.004 0.000 0.368 46 H C -1.301 173.926 175.328 -0.169 0.000 1.185 46 H CA -1.157 54.925 56.048 0.057 0.000 1.160 46 H CB 1.565 31.180 29.762 -0.245 0.000 1.820 46 H HN 0.363 nan 8.280 nan 0.000 0.547 47 R N 1.382 121.591 120.500 -0.485 0.000 2.338 47 R HA 0.404 4.741 4.340 -0.004 0.000 0.317 47 R C -1.177 174.719 176.300 -0.674 0.000 0.968 47 R CA -0.418 55.210 56.100 -0.786 0.000 0.849 47 R CB 0.090 29.449 30.300 -1.567 0.000 1.128 47 R HN 0.699 nan 8.270 nan 0.000 0.448 48 H N 2.499 121.359 119.070 -0.350 0.000 2.570 48 H HA 0.259 4.814 4.556 -0.003 0.000 0.342 48 H C 0.427 175.602 175.328 -0.256 0.000 1.245 48 H CA -0.681 55.209 56.048 -0.263 0.000 1.318 48 H CB 0.787 30.442 29.762 -0.179 0.000 1.694 48 H HN 0.384 nan 8.280 nan 0.000 0.592 49 L N -0.318 120.867 121.223 -0.064 0.000 2.395 49 L HA 0.108 4.446 4.340 -0.004 0.000 0.218 49 L C 0.306 177.133 176.870 -0.071 0.000 1.130 49 L CA 1.124 55.908 54.840 -0.093 0.000 0.826 49 L CB -0.328 41.668 42.059 -0.106 0.000 0.941 49 L HN 0.324 nan 8.230 nan 0.000 0.451 50 S N -1.619 114.048 115.700 -0.054 0.000 2.607 50 S HA 0.424 4.892 4.470 -0.004 0.000 0.303 50 S C -1.695 172.866 174.600 -0.066 0.000 1.086 50 S CA -0.877 57.285 58.200 -0.064 0.000 0.995 50 S CB 1.958 65.113 63.200 -0.076 0.000 1.084 50 S HN -0.166 nan 8.310 nan 0.000 0.507 51 P HA -0.123 nan 4.420 nan 0.000 0.213 51 P C 0.619 177.882 177.300 -0.062 0.000 1.170 51 P CA 1.191 64.257 63.100 -0.056 0.000 0.898 51 P CB -0.169 31.504 31.700 -0.045 0.000 0.787 52 D N -1.507 118.850 120.400 -0.073 0.000 2.411 52 D HA 0.001 4.639 4.640 -0.004 0.000 0.226 52 D C 1.253 177.462 176.300 -0.151 0.000 0.988 52 D CA 1.006 54.954 54.000 -0.086 0.000 0.938 52 D CB -1.265 39.487 40.800 -0.079 0.000 0.883 52 D HN 0.284 nan 8.370 nan 0.000 0.525 53 G N -0.323 108.354 108.800 -0.206 0.000 2.148 53 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.254 53 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.254 53 G C 0.324 174.721 174.900 -0.839 0.000 0.981 53 G CA 0.424 45.216 45.100 -0.513 0.000 0.670 53 G HN 0.860 nan 8.290 nan 0.000 0.528 54 S N -0.373 115.091 115.700 -0.394 0.000 2.616 54 S HA 0.901 5.368 4.470 -0.004 0.000 0.277 54 S C 0.811 175.318 174.600 -0.156 0.000 1.234 54 S CA 0.486 58.522 58.200 -0.274 0.000 1.028 54 S CB 2.354 65.458 63.200 -0.159 0.000 0.988 54 S HN 2.387 nan 8.310 nan 0.000 0.522 55 G N 1.370 110.116 108.800 -0.090 0.000 2.710 55 G HA2 0.005 3.963 3.960 -0.004 0.000 0.668 55 G HA3 0.005 3.963 3.960 -0.004 0.000 0.668 55 G C -3.151 171.766 174.900 0.029 0.000 1.320 55 G CA -0.608 44.459 45.100 -0.056 0.000 0.860 55 G HN 0.806 nan 8.290 nan 0.000 0.538 56 P HA 0.500 nan 4.420 nan 0.000 0.272 56 P C 0.107 177.300 177.300 -0.178 0.000 1.223 56 P CA 0.611 63.627 63.100 -0.140 0.000 0.784 56 P CB 0.950 32.486 31.700 -0.274 0.000 0.923 57 A N 2.915 125.580 122.820 -0.258 0.000 2.366 57 A HA 0.243 4.561 4.320 -0.004 0.000 0.272 57 A C 1.454 178.902 177.584 -0.227 0.000 1.135 57 A CA -0.527 51.259 52.037 -0.418 0.000 0.804 57 A CB -0.324 18.428 19.000 -0.414 0.000 1.064 57 A HN 0.611 nan 8.150 nan 0.000 0.499 58 L N 1.141 122.158 121.223 -0.344 0.000 2.034 58 L HA 0.130 4.468 4.340 -0.004 0.000 0.203 58 L C 0.257 177.050 176.870 -0.127 0.000 1.074 58 L CA 1.110 55.806 54.840 -0.240 0.000 0.748 58 L CB -0.316 41.464 42.059 -0.466 0.000 0.905 58 L HN 0.850 nan 8.230 nan 0.000 0.439 59 F N -3.114 116.754 119.950 -0.138 0.000 2.601 59 F HA 0.645 5.169 4.527 -0.004 0.000 0.309 59 F C -0.400 175.292 175.800 -0.179 0.000 1.089 59 F CA -1.197 56.703 58.000 -0.165 0.000 0.940 59 F CB 0.861 39.807 39.000 -0.089 0.000 1.273 59 F HN -0.335 nan 8.300 nan 0.000 0.450 60 S N 1.990 117.566 115.700 -0.207 0.000 2.747 60 S HA 0.823 5.291 4.470 -0.004 0.000 0.300 60 S C -1.346 173.177 174.600 -0.128 0.000 1.121 60 S CA -0.879 57.138 58.200 -0.304 0.000 0.995 60 S CB 1.950 64.700 63.200 -0.750 0.000 1.113 60 S HN 0.862 nan 8.310 nan 0.000 0.547 61 L N 1.001 122.220 121.223 -0.006 0.000 2.470 61 L HA 0.797 5.135 4.340 -0.004 0.000 0.268 61 L C -1.070 175.976 176.870 0.294 0.000 0.964 61 L CA -0.355 54.518 54.840 0.055 0.000 0.839 61 L CB 1.293 43.101 42.059 -0.419 0.000 1.276 61 L HN 0.833 nan 8.230 nan 0.000 0.403 62 A N 3.846 126.916 122.820 0.417 0.000 2.430 62 A HA 0.474 4.792 4.320 -0.004 0.000 0.300 62 A C -1.198 176.557 177.584 0.285 0.000 1.124 62 A CA -0.832 51.463 52.037 0.430 0.000 0.766 62 A CB 1.535 20.715 19.000 0.302 0.000 1.328 62 A HN 0.821 nan 8.150 nan 0.000 0.424 63 N N 1.019 119.612 118.700 -0.178 0.000 2.488 63 N HA 0.211 4.949 4.740 -0.004 0.000 0.274 63 N C 1.140 176.578 175.510 -0.121 0.000 1.111 63 N CA -0.433 52.422 53.050 -0.325 0.000 0.974 63 N CB 0.532 38.425 38.487 -0.989 0.000 1.089 63 N HN 0.653 nan 8.380 nan 0.000 0.465 64 M N 1.816 121.402 119.600 -0.022 0.000 2.202 64 M HA -0.095 4.383 4.480 -0.004 0.000 0.262 64 M C 0.348 176.623 176.300 -0.042 0.000 1.063 64 M CA 0.910 56.203 55.300 -0.013 0.000 1.097 64 M CB 0.092 32.701 32.600 0.015 0.000 1.382 64 M HN 0.320 nan 8.290 nan 0.000 0.413 65 V N 2.325 122.203 119.914 -0.061 0.000 2.508 65 V HA 0.016 4.134 4.120 -0.004 0.000 0.281 65 V C 0.475 176.514 176.094 -0.092 0.000 1.041 65 V CA -0.397 61.866 62.300 -0.061 0.000 1.016 65 V CB 0.661 32.457 31.823 -0.044 0.000 0.984 65 V HN 0.236 nan 8.190 nan 0.000 0.478 66 K N 8.070 128.431 120.400 -0.065 0.000 2.469 66 K HA 0.093 4.410 4.320 -0.004 0.000 0.274 66 K C -1.283 175.272 176.600 -0.074 0.000 0.983 66 K CA -0.782 55.466 56.287 -0.065 0.000 0.974 66 K CB 0.580 33.053 32.500 -0.044 0.000 0.913 66 K HN 0.506 nan 8.250 nan 0.000 0.493 67 P HA 0.094 nan 4.420 nan 0.000 0.253 67 P C 0.293 177.544 177.300 -0.083 0.000 1.281 67 P CA 0.591 63.652 63.100 -0.065 0.000 0.792 67 P CB 0.114 31.787 31.700 -0.046 0.000 1.193 68 G N 0.337 109.057 108.800 -0.134 0.000 2.159 68 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.256 68 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.256 68 G C 0.336 175.095 174.900 -0.235 0.000 0.977 68 G CA 0.419 45.416 45.100 -0.172 0.000 0.652 68 G HN 0.632 nan 8.290 nan 0.000 0.531 69 T N -1.609 112.818 114.554 -0.211 0.000 2.902 69 T HA 0.796 5.143 4.350 -0.004 0.000 0.280 69 T C 0.018 174.567 174.700 -0.251 0.000 0.992 69 T CA -0.631 61.399 62.100 -0.115 0.000 1.015 69 T CB 2.104 70.970 68.868 -0.005 0.000 1.044 69 T HN 0.332 nan 8.240 nan 0.000 0.520 70 F N -0.429 119.607 119.950 0.143 0.000 2.679 70 F HA 0.632 5.157 4.527 -0.004 0.000 0.341 70 F C -0.290 175.545 175.800 0.059 0.000 1.095 70 F CA -1.048 57.003 58.000 0.084 0.000 1.004 70 F CB 1.843 41.016 39.000 0.289 0.000 1.388 70 F HN 0.631 nan 8.300 nan 0.000 0.505 71 D N 0.281 120.733 120.400 0.086 0.000 2.386 71 D HA 0.383 5.021 4.640 -0.004 0.000 0.247 71 D C -2.282 173.883 176.300 -0.227 0.000 1.336 71 D CA -2.036 51.885 54.000 -0.131 0.000 0.976 71 D CB 1.717 42.464 40.800 -0.087 0.000 1.257 71 D HN -0.045 nan 8.370 nan 0.000 0.570 72 P HA -0.120 nan 4.420 nan 0.000 0.217 72 P C -0.085 177.138 177.300 -0.129 0.000 1.148 72 P CA 1.023 63.922 63.100 -0.335 0.000 0.834 72 P CB 0.287 31.657 31.700 -0.550 0.000 0.783 73 E N -0.571 119.551 120.200 -0.130 0.000 2.698 73 E HA 0.290 4.638 4.350 -0.004 0.000 0.242 73 E C 0.066 176.660 176.600 -0.011 0.000 1.243 73 E CA -0.018 56.353 56.400 -0.048 0.000 1.483 73 E CB -0.129 29.540 29.700 -0.051 0.000 1.495 73 E HN 0.271 nan 8.360 nan 0.000 0.440 74 M N 1.413 121.031 119.600 0.031 0.000 2.295 74 M HA 0.227 4.705 4.480 -0.004 0.000 0.219 74 M C -1.800 174.628 176.300 0.213 0.000 0.981 74 M CA -0.465 54.878 55.300 0.071 0.000 1.019 74 M CB 0.726 33.333 32.600 0.010 0.000 2.528 74 M HN -0.187 nan 8.290 nan 0.000 0.445 75 K N 2.892 123.406 120.400 0.191 0.000 2.478 75 K HA 0.424 4.742 4.320 -0.004 0.000 0.236 75 K C -0.466 176.226 176.600 0.153 0.000 1.021 75 K CA -0.125 56.295 56.287 0.223 0.000 1.010 75 K CB 0.946 33.519 32.500 0.121 0.000 1.331 75 K HN 0.577 nan 8.250 nan 0.000 0.470 76 D N 1.527 122.051 120.400 0.208 0.000 2.811 76 D HA 0.004 4.642 4.640 -0.004 0.000 0.370 76 D C -0.941 175.459 176.300 0.166 0.000 1.412 76 D CA -0.378 53.695 54.000 0.121 0.000 0.964 76 D CB -0.183 40.678 40.800 0.103 0.000 1.637 76 D HN 0.284 nan 8.370 nan 0.000 0.377 77 F N 0.624 120.597 119.950 0.037 0.000 2.483 77 F HA 0.862 5.386 4.527 -0.004 0.000 0.329 77 F C -0.061 175.767 175.800 0.046 0.000 1.064 77 F CA -0.332 57.694 58.000 0.043 0.000 0.986 77 F CB 1.396 40.431 39.000 0.059 0.000 1.218 77 F HN -0.079 nan 8.300 nan 0.000 0.484 78 T N -0.847 113.684 114.554 -0.038 0.000 2.887 78 T HA 0.708 5.056 4.350 -0.004 0.000 0.292 78 T C -0.849 173.902 174.700 0.085 0.000 1.087 78 T CA -0.745 61.269 62.100 -0.143 0.000 1.009 78 T CB 1.582 70.417 68.868 -0.055 0.000 1.203 78 T HN 1.024 nan 8.240 nan 0.000 0.518 79 T N -0.051 114.537 114.554 0.057 0.000 2.889 79 T HA 0.541 4.889 4.350 -0.004 0.000 0.315 79 T C -2.408 172.335 174.700 0.072 0.000 1.291 79 T CA -1.448 60.730 62.100 0.131 0.000 1.028 79 T CB 1.602 70.618 68.868 0.247 0.000 1.235 79 T HN 0.315 nan 8.240 nan 0.000 0.491 80 P HA 0.264 nan 4.420 nan 0.000 0.218 80 P C 0.606 177.931 177.300 0.040 0.000 1.149 80 P CA 1.071 64.193 63.100 0.037 0.000 0.817 80 P CB 0.024 31.737 31.700 0.023 0.000 0.785 81 G N -2.174 106.663 108.800 0.061 0.000 2.315 81 G HA2 0.410 4.368 3.960 -0.004 0.000 0.294 81 G HA3 0.410 4.368 3.960 -0.004 0.000 0.294 81 G C -1.801 173.158 174.900 0.099 0.000 1.300 81 G CA -0.161 44.978 45.100 0.065 0.000 0.843 81 G HN 0.076 nan 8.290 nan 0.000 0.527 82 V N -3.078 116.895 119.914 0.098 0.000 2.962 82 V HA 0.963 5.080 4.120 -0.004 0.000 0.313 82 V C -0.407 175.750 176.094 0.105 0.000 1.099 82 V CA -0.688 61.697 62.300 0.141 0.000 0.971 82 V CB 1.710 33.646 31.823 0.189 0.000 1.028 82 V HN 1.055 nan 8.190 nan 0.000 0.430 83 T N 4.441 119.081 114.554 0.143 0.000 2.786 83 T HA 0.682 5.030 4.350 -0.004 0.000 0.283 83 T C -0.345 174.506 174.700 0.251 0.000 0.992 83 T CA -0.045 62.152 62.100 0.160 0.000 0.954 83 T CB 0.901 69.855 68.868 0.143 0.000 0.934 83 T HN 0.649 nan 8.240 nan 0.000 0.440 84 I N 5.127 125.813 120.570 0.192 0.000 2.354 84 I HA 0.532 4.700 4.170 -0.004 0.000 0.292 84 I C -0.628 175.649 176.117 0.267 0.000 0.989 84 I CA -0.931 60.477 61.300 0.181 0.000 1.188 84 I CB 0.770 38.794 38.000 0.039 0.000 1.342 84 I HN 0.573 nan 8.210 nan 0.000 0.457 85 F N 5.003 125.025 119.950 0.121 0.000 2.577 85 F HA 0.788 5.314 4.527 -0.002 0.000 0.318 85 F C -0.737 175.169 175.800 0.178 0.000 1.065 85 F CA -1.538 56.528 58.000 0.109 0.000 0.929 85 F CB 1.642 40.700 39.000 0.097 0.000 1.237 85 F HN 0.341 nan 8.300 nan 0.000 0.468 86 M N 3.356 123.105 119.600 0.250 0.000 2.165 86 M HA 0.381 4.858 4.480 -0.004 0.000 0.283 86 M C -1.730 174.691 176.300 0.203 0.000 0.978 86 M CA -0.291 55.134 55.300 0.209 0.000 0.948 86 M CB 1.882 34.609 32.600 0.212 0.000 1.599 86 M HN 0.889 nan 8.290 nan 0.000 0.450 87 Q N 3.190 123.110 119.800 0.200 0.000 2.340 87 Q HA 0.564 4.902 4.340 -0.004 0.000 0.249 87 Q C -0.595 175.457 176.000 0.087 0.000 0.957 87 Q CA -0.615 55.281 55.803 0.154 0.000 0.882 87 Q CB 1.834 30.666 28.738 0.156 0.000 1.235 87 Q HN 0.649 nan 8.270 nan 0.000 0.439 88 V N -1.175 118.770 119.914 0.053 0.000 2.876 88 V HA 0.625 4.743 4.120 -0.004 0.000 0.312 88 V C -2.616 173.472 176.094 -0.011 0.000 1.085 88 V CA -2.846 59.461 62.300 0.011 0.000 0.945 88 V CB 1.662 33.491 31.823 0.011 0.000 1.017 88 V HN 0.652 nan 8.190 nan 0.000 0.428 89 P HA 0.305 nan 4.420 nan 0.000 0.271 89 P C -0.266 176.950 177.300 -0.140 0.000 1.218 89 P CA 0.293 63.345 63.100 -0.080 0.000 0.780 89 P CB 1.497 33.138 31.700 -0.098 0.000 0.901 90 S N 1.458 117.078 115.700 -0.133 0.000 2.823 90 S HA 0.618 5.086 4.470 -0.004 0.000 0.316 90 S C -0.691 173.770 174.600 -0.231 0.000 1.116 90 S CA -0.612 57.488 58.200 -0.167 0.000 0.911 90 S CB 0.397 63.619 63.200 0.035 0.000 1.276 90 S HN 0.308 nan 8.310 nan 0.000 0.565 91 Y N 0.198 120.503 120.300 0.008 0.000 2.354 91 Y HA 0.580 5.128 4.550 -0.003 0.000 0.322 91 Y C 1.478 177.381 175.900 0.006 0.000 1.253 91 Y CA 0.031 58.132 58.100 0.002 0.000 1.272 91 Y CB 0.161 38.614 38.460 -0.012 0.000 1.255 91 Y HN 1.207 nan 8.280 nan 0.000 0.500 92 G N 2.804 111.706 108.800 0.170 0.000 2.290 92 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.270 92 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.270 92 G C -0.357 174.588 174.900 0.075 0.000 0.891 92 G CA 0.622 45.782 45.100 0.099 0.000 1.321 92 G HN 1.020 nan 8.290 nan 0.000 0.425 93 D N -0.469 119.968 120.400 0.062 0.000 3.916 93 D HA -0.124 4.514 4.640 -0.004 0.000 0.250 93 D C 1.151 177.497 176.300 0.077 0.000 1.058 93 D CA 1.267 55.303 54.000 0.059 0.000 1.130 93 D CB -0.807 40.027 40.800 0.056 0.000 0.913 93 D HN 0.652 nan 8.370 nan 0.000 0.418 94 E N 1.640 121.881 120.200 0.068 0.000 2.114 94 E HA -0.165 4.183 4.350 -0.004 0.000 0.199 94 E C 2.197 178.872 176.600 0.126 0.000 1.008 94 E CA 1.591 58.042 56.400 0.086 0.000 0.810 94 E CB -0.060 29.669 29.700 0.048 0.000 0.739 94 E HN 0.677 nan 8.360 nan 0.000 0.456 95 L N 0.291 121.578 121.223 0.107 0.000 2.042 95 L HA -0.246 4.092 4.340 -0.004 0.000 0.210 95 L C 2.526 179.496 176.870 0.167 0.000 1.076 95 L CA 1.143 56.069 54.840 0.144 0.000 0.749 95 L CB -0.396 41.723 42.059 0.100 0.000 0.893 95 L HN 0.188 nan 8.230 nan 0.000 0.432 96 Q N -0.117 119.753 119.800 0.117 0.000 2.167 96 Q HA -0.097 4.241 4.340 -0.004 0.000 0.202 96 Q C 2.325 178.394 176.000 0.115 0.000 0.970 96 Q CA 1.241 57.101 55.803 0.096 0.000 0.855 96 Q CB -0.092 28.687 28.738 0.069 0.000 0.911 96 Q HN 0.558 nan 8.270 nan 0.000 0.438 97 L N -0.796 120.518 121.223 0.152 0.000 2.093 97 L HA -0.148 4.190 4.340 -0.004 0.000 0.208 97 L C 2.245 179.241 176.870 0.211 0.000 1.085 97 L CA 0.894 55.861 54.840 0.211 0.000 0.755 97 L CB -0.604 41.590 42.059 0.226 0.000 0.904 97 L HN 0.120 nan 8.230 nan 0.000 0.435 98 F N 1.319 121.287 119.950 0.031 0.000 2.171 98 F HA -0.210 4.315 4.527 -0.002 0.000 0.300 98 F C 2.534 178.295 175.800 -0.065 0.000 1.090 98 F CA 1.569 59.539 58.000 -0.049 0.000 1.293 98 F CB -0.228 38.752 39.000 -0.033 0.000 1.013 98 F HN -0.097 nan 8.300 nan 0.000 0.486 99 K N 0.034 120.360 120.400 -0.124 0.000 2.057 99 K HA -0.193 4.125 4.320 -0.004 0.000 0.207 99 K C 2.136 178.616 176.600 -0.199 0.000 1.049 99 K CA 1.559 57.724 56.287 -0.204 0.000 0.931 99 K CB -0.500 31.978 32.500 -0.037 0.000 0.714 99 K HN 0.351 nan 8.250 nan 0.000 0.440 100 L N 1.251 122.425 121.223 -0.081 0.000 2.083 100 L HA -0.120 4.218 4.340 -0.004 0.000 0.209 100 L C 2.216 178.985 176.870 -0.168 0.000 1.083 100 L CA 1.536 56.366 54.840 -0.016 0.000 0.752 100 L CB -0.306 41.855 42.059 0.170 0.000 0.899 100 L HN 0.310 nan 8.230 nan 0.000 0.433 101 M N -1.576 117.763 119.600 -0.436 0.000 2.067 101 M HA -0.251 4.226 4.480 -0.004 0.000 0.260 101 M C 2.206 178.208 176.300 -0.498 0.000 1.069 101 M CA 1.887 56.700 55.300 -0.811 0.000 1.117 101 M CB -0.223 31.916 32.600 -0.767 0.000 1.334 101 M HN 0.308 nan 8.290 nan 0.000 0.407 102 L N -0.378 120.521 121.223 -0.539 0.000 2.012 102 L HA -0.302 4.036 4.340 -0.004 0.000 0.210 102 L C 2.602 179.347 176.870 -0.209 0.000 1.073 102 L CA 1.777 56.373 54.840 -0.406 0.000 0.748 102 L CB -0.826 40.944 42.059 -0.482 0.000 0.891 102 L HN 0.510 nan 8.230 nan 0.000 0.431 103 Q N -0.452 119.247 119.800 -0.167 0.000 2.050 103 Q HA -0.203 4.135 4.340 -0.004 0.000 0.202 103 Q C 2.256 178.261 176.000 0.008 0.000 0.980 103 Q CA 2.172 57.940 55.803 -0.059 0.000 0.840 103 Q CB 0.102 28.816 28.738 -0.041 0.000 0.898 103 Q HN 0.438 nan 8.270 nan 0.000 0.424 104 S N 0.663 116.361 115.700 -0.002 0.000 2.353 104 S HA -0.186 4.282 4.470 -0.004 0.000 0.222 104 S C 2.025 176.696 174.600 0.118 0.000 1.035 104 S CA 1.120 59.390 58.200 0.118 0.000 1.025 104 S CB -0.519 62.814 63.200 0.222 0.000 0.902 104 S HN 0.592 nan 8.310 nan 0.000 0.440 105 A N 1.222 124.046 122.820 0.007 0.000 1.873 105 A HA -0.245 4.073 4.320 -0.004 0.000 0.218 105 A C 2.144 179.726 177.584 -0.002 0.000 1.193 105 A CA 2.154 54.180 52.037 -0.018 0.000 0.629 105 A CB -0.879 18.076 19.000 -0.076 0.000 0.826 105 A HN 0.443 nan 8.150 nan 0.000 0.447 106 Q N -1.095 118.701 119.800 -0.006 0.000 2.224 106 Q HA -0.165 4.172 4.340 -0.004 0.000 0.203 106 Q C 1.908 177.915 176.000 0.013 0.000 0.970 106 Q CA 1.863 57.663 55.803 -0.006 0.000 0.865 106 Q CB -0.505 28.225 28.738 -0.013 0.000 0.922 106 Q HN 0.859 nan 8.270 nan 0.000 0.445 107 H N -0.298 118.761 119.070 -0.018 0.000 2.389 107 H HA -0.062 4.492 4.556 -0.004 0.000 0.299 107 H C 1.741 177.063 175.328 -0.010 0.000 1.081 107 H CA 1.619 57.665 56.048 -0.005 0.000 1.345 107 H CB 0.075 29.846 29.762 0.014 0.000 1.393 107 H HN 0.351 nan 8.280 nan 0.000 0.520 108 I N 0.755 121.360 120.570 0.058 0.000 2.202 108 I HA -0.206 3.961 4.170 -0.004 0.000 0.242 108 I C 3.025 179.094 176.117 -0.080 0.000 1.091 108 I CA 0.914 62.208 61.300 -0.009 0.000 1.368 108 I CB -0.460 37.539 38.000 -0.002 0.000 1.058 108 I HN 0.240 nan 8.210 nan 0.000 0.410 109 A N 0.677 123.459 122.820 -0.062 0.000 1.917 109 A HA -0.274 4.044 4.320 -0.004 0.000 0.219 109 A C 1.931 179.469 177.584 -0.076 0.000 1.182 109 A CA 2.263 54.260 52.037 -0.066 0.000 0.633 109 A CB -0.655 18.311 19.000 -0.056 0.000 0.819 109 A HN 0.377 nan 8.150 nan 0.000 0.448 110 D N -0.378 119.957 120.400 -0.108 0.000 2.144 110 D HA -0.108 4.530 4.640 -0.004 0.000 0.199 110 D C 1.923 178.150 176.300 -0.123 0.000 0.984 110 D CA 1.155 55.089 54.000 -0.111 0.000 0.834 110 D CB -0.231 40.487 40.800 -0.137 0.000 0.955 110 D HN 0.474 nan 8.370 nan 0.000 0.465 111 E N 0.430 120.526 120.200 -0.175 0.000 2.046 111 E HA -0.087 4.261 4.350 -0.004 0.000 0.190 111 E C 2.342 178.894 176.600 -0.081 0.000 0.982 111 E CA 0.697 57.014 56.400 -0.139 0.000 0.800 111 E CB -0.222 29.382 29.700 -0.160 0.000 0.756 111 E HN 0.334 nan 8.360 nan 0.000 0.449 112 V N -2.133 117.738 119.914 -0.072 0.000 3.608 112 V HA 0.357 4.475 4.120 -0.004 0.000 0.269 112 V C 1.164 177.248 176.094 -0.017 0.000 1.245 112 V CA 0.701 62.972 62.300 -0.048 0.000 1.138 112 V CB -0.447 31.345 31.823 -0.052 0.000 0.841 112 V HN 0.243 nan 8.190 nan 0.000 0.451 113 G N -0.101 108.693 108.800 -0.011 0.000 2.298 113 G HA2 -0.035 3.923 3.960 -0.004 0.000 0.287 113 G HA3 -0.035 3.923 3.960 -0.004 0.000 0.287 113 G C 0.384 175.331 174.900 0.079 0.000 1.075 113 G CA 0.393 45.524 45.100 0.051 0.000 0.960 113 G HN 1.343 nan 8.290 nan 0.000 0.502 114 G N -1.881 106.897 108.800 -0.036 0.000 2.971 114 G HA2 0.985 4.942 3.960 -0.004 0.000 0.235 114 G HA3 0.985 4.942 3.960 -0.004 0.000 0.235 114 G C -0.047 174.710 174.900 -0.238 0.000 1.351 114 G CA 0.174 45.179 45.100 -0.158 0.000 1.039 114 G HN 1.714 nan 8.290 nan 0.000 0.563 115 V N -2.708 117.066 119.914 -0.234 0.000 2.876 115 V HA 0.733 4.851 4.120 -0.004 0.000 0.312 115 V C -0.470 175.578 176.094 -0.077 0.000 1.085 115 V CA -1.047 61.153 62.300 -0.166 0.000 0.945 115 V CB 1.588 33.286 31.823 -0.210 0.000 1.017 115 V HN 0.553 nan 8.190 nan 0.000 0.428 116 V N 5.234 125.123 119.914 -0.043 0.000 2.427 116 V HA 0.397 4.515 4.120 -0.004 0.000 0.268 116 V C 0.177 176.281 176.094 0.017 0.000 1.046 116 V CA 0.023 62.316 62.300 -0.012 0.000 0.970 116 V CB 0.486 32.303 31.823 -0.010 0.000 1.001 116 V HN 0.734 nan 8.190 nan 0.000 0.476 117 L N 4.405 125.649 121.223 0.036 0.000 2.333 117 L HA 0.590 4.928 4.340 -0.004 0.000 0.269 117 L C 0.109 177.043 176.870 0.106 0.000 1.010 117 L CA -1.014 53.863 54.840 0.062 0.000 0.818 117 L CB 1.983 44.074 42.059 0.054 0.000 1.306 117 L HN 0.692 nan 8.230 nan 0.000 0.430 118 D N -0.486 119.992 120.400 0.131 0.000 2.398 118 D HA -0.042 4.596 4.640 -0.004 0.000 0.264 118 D C 0.666 177.070 176.300 0.173 0.000 1.263 118 D CA -0.374 53.753 54.000 0.211 0.000 1.037 118 D CB 0.330 41.224 40.800 0.156 0.000 1.101 118 D HN 0.643 nan 8.370 nan 0.000 0.551 119 D N -1.446 119.084 120.400 0.216 0.000 2.351 119 D HA -0.190 4.448 4.640 -0.004 0.000 0.216 119 D C 0.796 177.145 176.300 0.082 0.000 0.968 119 D CA 0.700 54.790 54.000 0.150 0.000 0.899 119 D CB -0.165 40.742 40.800 0.179 0.000 0.907 119 D HN 0.249 nan 8.370 nan 0.000 0.514 120 Q N -0.119 119.720 119.800 0.065 0.000 2.198 120 Q HA 0.130 4.468 4.340 -0.004 0.000 0.209 120 Q C 0.106 176.129 176.000 0.038 0.000 0.848 120 Q CA -0.259 55.566 55.803 0.037 0.000 0.974 120 Q CB 0.488 29.238 28.738 0.020 0.000 1.115 120 Q HN 0.121 nan 8.270 nan 0.000 0.494 121 R N 0.170 120.700 120.500 0.051 0.000 3.770 121 R HA -0.162 4.175 4.340 -0.004 0.000 0.305 121 R C -0.338 175.996 176.300 0.057 0.000 1.184 121 R CA 0.591 56.720 56.100 0.048 0.000 0.823 121 R CB -2.153 28.164 30.300 0.028 0.000 1.285 121 R HN 0.314 nan 8.270 nan 0.000 0.499 122 R N -0.353 120.181 120.500 0.057 0.000 2.828 122 R HA 0.496 4.834 4.340 -0.004 0.000 0.264 122 R C 0.830 177.163 176.300 0.055 0.000 1.022 122 R CA -1.091 55.042 56.100 0.056 0.000 1.021 122 R CB 0.897 31.220 30.300 0.039 0.000 1.163 122 R HN -0.050 nan 8.270 nan 0.000 0.494 123 M N 1.658 121.285 119.600 0.046 0.000 2.249 123 M HA 0.014 4.492 4.480 -0.004 0.000 0.340 123 M C 0.380 176.706 176.300 0.044 0.000 1.166 123 M CA -0.008 55.314 55.300 0.037 0.000 1.115 123 M CB 0.379 32.992 32.600 0.021 0.000 1.606 123 M HN 0.346 nan 8.290 nan 0.000 0.448 124 M N 3.450 123.083 119.600 0.055 0.000 2.251 124 M HA 0.030 4.508 4.480 -0.004 0.000 0.343 124 M C 0.062 176.394 176.300 0.054 0.000 1.245 124 M CA 0.558 55.904 55.300 0.077 0.000 1.061 124 M CB 0.201 32.855 32.600 0.091 0.000 1.723 124 M HN 0.728 nan 8.290 nan 0.000 0.449 125 T N 2.702 117.286 114.554 0.050 0.000 2.907 125 T HA 0.629 4.977 4.350 -0.004 0.000 0.292 125 T C -2.328 172.397 174.700 0.042 0.000 1.043 125 T CA -1.721 60.398 62.100 0.033 0.000 1.003 125 T CB 1.557 70.433 68.868 0.013 0.000 1.084 125 T HN 0.426 nan 8.240 nan 0.000 0.483 126 P HA -0.125 nan 4.420 nan 0.000 0.216 126 P C 1.600 178.921 177.300 0.036 0.000 1.153 126 P CA 1.022 64.149 63.100 0.046 0.000 0.858 126 P CB 0.146 31.866 31.700 0.033 0.000 0.789 127 Q N -0.272 119.534 119.800 0.010 0.000 2.224 127 Q HA -0.162 4.176 4.340 -0.004 0.000 0.203 127 Q C 2.011 177.984 176.000 -0.045 0.000 0.970 127 Q CA 1.567 57.363 55.803 -0.012 0.000 0.865 127 Q CB -0.558 28.169 28.738 -0.019 0.000 0.922 127 Q HN -0.074 nan 8.270 nan 0.000 0.445 128 K N -0.494 119.872 120.400 -0.055 0.000 2.167 128 K HA 0.025 4.342 4.320 -0.004 0.000 0.203 128 K C 1.659 178.156 176.600 -0.171 0.000 1.052 128 K CA 0.882 57.069 56.287 -0.167 0.000 0.956 128 K CB -0.218 32.195 32.500 -0.144 0.000 0.735 128 K HN 0.281 nan 8.250 nan 0.000 0.451 129 L N 0.271 121.538 121.223 0.074 0.000 2.046 129 L HA -0.161 4.177 4.340 -0.004 0.000 0.208 129 L C 2.423 179.401 176.870 0.180 0.000 1.077 129 L CA 1.455 56.480 54.840 0.309 0.000 0.747 129 L CB -0.353 41.886 42.059 0.300 0.000 0.896 129 L HN 0.173 nan 8.230 nan 0.000 0.432 130 R N -0.009 120.533 120.500 0.070 0.000 2.096 130 R HA -0.186 4.151 4.340 -0.004 0.000 0.235 130 R C 2.107 178.384 176.300 -0.038 0.000 1.127 130 R CA 1.331 57.447 56.100 0.025 0.000 0.968 130 R CB -0.269 30.038 30.300 0.012 0.000 0.861 130 R HN 0.430 nan 8.270 nan 0.000 0.440 131 E N -0.333 119.807 120.200 -0.100 0.000 2.150 131 E HA -0.169 4.179 4.350 -0.004 0.000 0.193 131 E C 1.500 178.002 176.600 -0.164 0.000 0.985 131 E CA 1.077 57.385 56.400 -0.153 0.000 0.814 131 E CB 0.002 29.569 29.700 -0.222 0.000 0.752 131 E HN 0.455 nan 8.360 nan 0.000 0.466 132 Y N 0.619 120.810 120.300 -0.181 0.000 2.220 132 Y HA -0.187 4.361 4.550 -0.004 0.000 0.291 132 Y C 2.426 178.054 175.900 -0.453 0.000 1.129 132 Y CA 0.781 58.658 58.100 -0.372 0.000 1.161 132 Y CB 0.141 38.182 38.460 -0.698 0.000 0.997 132 Y HN 0.042 nan 8.280 nan 0.000 0.522 133 Q N 0.062 119.729 119.800 -0.222 0.000 2.079 133 Q HA -0.190 4.148 4.340 -0.004 0.000 0.200 133 Q C 1.582 177.529 176.000 -0.089 0.000 0.974 133 Q CA 1.470 57.169 55.803 -0.173 0.000 0.840 133 Q CB -0.101 28.605 28.738 -0.053 0.000 0.898 133 Q HN 0.453 nan 8.270 nan 0.000 0.430 134 D N 0.815 121.176 120.400 -0.065 0.000 2.123 134 D HA -0.154 4.484 4.640 -0.004 0.000 0.196 134 D C 1.888 178.162 176.300 -0.043 0.000 0.992 134 D CA 1.040 55.014 54.000 -0.045 0.000 0.833 134 D CB -0.161 40.614 40.800 -0.042 0.000 0.954 134 D HN 0.252 nan 8.370 nan 0.000 0.455 135 I N 0.881 121.421 120.570 -0.050 0.000 2.127 135 I HA -0.257 3.910 4.170 -0.004 0.000 0.241 135 I C 2.530 178.625 176.117 -0.035 0.000 1.075 135 I CA 0.787 62.067 61.300 -0.033 0.000 1.334 135 I CB -0.206 37.787 38.000 -0.012 0.000 1.040 135 I HN -0.036 nan 8.210 nan 0.000 0.405 136 I N 0.474 121.008 120.570 -0.061 0.000 2.151 136 I HA -0.344 3.824 4.170 -0.004 0.000 0.243 136 I C 2.767 178.866 176.117 -0.029 0.000 1.080 136 I CA 1.609 62.878 61.300 -0.051 0.000 1.339 136 I CB -0.416 37.538 38.000 -0.078 0.000 1.039 136 I HN 0.224 nan 8.210 nan 0.000 0.409 137 R N 0.238 120.721 120.500 -0.029 0.000 2.075 137 R HA -0.191 4.146 4.340 -0.004 0.000 0.232 137 R C 2.223 178.514 176.300 -0.015 0.000 1.126 137 R CA 1.411 57.501 56.100 -0.017 0.000 0.963 137 R CB -0.421 29.871 30.300 -0.014 0.000 0.858 137 R HN 0.447 nan 8.270 nan 0.000 0.435 138 E N 0.864 121.053 120.200 -0.018 0.000 2.058 138 E HA -0.185 4.162 4.350 -0.004 0.000 0.194 138 E C 1.941 178.533 176.600 -0.013 0.000 0.997 138 E CA 1.497 57.888 56.400 -0.015 0.000 0.801 138 E CB 0.134 29.824 29.700 -0.016 0.000 0.746 138 E HN 0.095 nan 8.360 nan 0.000 0.450 139 V N 1.096 121.002 119.914 -0.014 0.000 2.307 139 V HA -0.243 3.875 4.120 -0.004 0.000 0.245 139 V C 2.487 178.571 176.094 -0.016 0.000 1.045 139 V CA 2.085 64.377 62.300 -0.014 0.000 1.024 139 V CB -0.492 31.323 31.823 -0.013 0.000 0.651 139 V HN 0.255 nan 8.190 nan 0.000 0.449 140 K N -0.166 120.224 120.400 -0.016 0.000 2.113 140 K HA -0.235 4.083 4.320 -0.004 0.000 0.208 140 K C 1.804 178.396 176.600 -0.013 0.000 1.047 140 K CA 1.941 58.218 56.287 -0.016 0.000 0.928 140 K CB -0.180 32.313 32.500 -0.011 0.000 0.716 140 K HN 0.496 nan 8.250 nan 0.000 0.446 141 D N -0.319 120.075 120.400 -0.010 0.000 2.183 141 D HA -0.076 4.562 4.640 -0.004 0.000 0.203 141 D C 1.546 177.841 176.300 -0.009 0.000 0.969 141 D CA 1.047 55.042 54.000 -0.008 0.000 0.842 141 D CB 0.025 40.820 40.800 -0.007 0.000 0.957 141 D HN 0.302 nan 8.370 nan 0.000 0.484 142 A N 0.461 123.275 122.820 -0.010 0.000 2.168 142 A HA -0.067 4.250 4.320 -0.004 0.000 0.215 142 A C 1.556 179.134 177.584 -0.010 0.000 1.152 142 A CA 0.837 52.869 52.037 -0.009 0.000 0.716 142 A CB -0.312 18.683 19.000 -0.009 0.000 0.794 142 A HN 0.124 nan 8.150 nan 0.000 0.465 143 N N -0.871 117.821 118.700 -0.013 0.000 2.205 143 N HA 0.372 5.110 4.740 -0.004 0.000 0.201 143 N C 0.586 176.088 175.510 -0.013 0.000 1.128 143 N CA 0.481 53.522 53.050 -0.015 0.000 0.867 143 N CB 0.377 38.851 38.487 -0.023 0.000 0.996 143 N HN 0.434 nan 8.380 nan 0.000 0.503 144 A N 0.000 122.814 122.820 -0.010 0.000 2.254 144 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 144 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 144 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 144 A HN 0.000 nan 8.150 nan 0.000 0.486