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 1s72_1_W DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.163 176.300 -0.228 0.000 1.140 1 M CA 0.000 55.149 55.300 -0.252 0.000 0.988 1 M CB 0.000 32.495 32.600 -0.175 0.000 1.302 2 H N 1.499 120.551 119.070 -0.029 0.000 2.621 2 H HA 0.833 5.389 4.556 -0.000 0.000 0.360 2 H C -0.181 175.154 175.328 0.012 0.000 1.163 2 H CA -0.621 55.448 56.048 0.035 0.000 1.194 2 H CB 2.056 31.895 29.762 0.127 0.000 1.649 2 H HN 0.754 nan 8.280 nan 0.000 0.532 3 A N 3.361 126.293 122.820 0.186 0.000 2.260 3 A HA 0.378 4.698 4.320 -0.000 0.000 0.308 3 A C -0.766 176.878 177.584 0.099 0.000 1.254 3 A CA -0.522 51.567 52.037 0.087 0.000 0.874 3 A CB 0.194 19.221 19.000 0.045 0.000 1.153 3 A HN 0.575 nan 8.150 nan 0.000 0.527 4 L N 3.984 125.250 121.223 0.070 0.000 2.287 4 L HA 0.535 4.875 4.340 -0.000 0.000 0.287 4 L C -1.150 175.756 176.870 0.060 0.000 1.022 4 L CA -0.594 54.292 54.840 0.076 0.000 0.814 4 L CB 1.675 43.762 42.059 0.047 0.000 1.217 4 L HN 0.471 nan 8.230 nan 0.000 0.420 5 V N 4.121 124.071 119.914 0.060 0.000 2.483 5 V HA 0.245 4.365 4.120 -0.000 0.000 0.297 5 V C -0.107 176.033 176.094 0.078 0.000 1.027 5 V CA -0.687 61.651 62.300 0.062 0.000 0.855 5 V CB 1.790 33.634 31.823 0.035 0.000 0.995 5 V HN 0.749 nan 8.190 nan 0.000 0.424 6 Q N 3.777 123.634 119.800 0.095 0.000 2.296 6 Q HA 0.416 4.756 4.340 -0.000 0.000 0.262 6 Q C -0.159 175.901 176.000 0.100 0.000 0.981 6 Q CA -0.025 55.835 55.803 0.096 0.000 0.905 6 Q CB 0.939 29.722 28.738 0.074 0.000 1.186 6 Q HN 0.811 nan 8.270 nan 0.000 0.399 7 L N 3.131 124.415 121.223 0.103 0.000 2.817 7 L HA 0.357 4.697 4.340 -0.000 0.000 0.248 7 L C 0.265 177.204 176.870 0.114 0.000 1.133 7 L CA -0.029 54.869 54.840 0.097 0.000 0.935 7 L CB 0.417 42.486 42.059 0.017 0.000 1.266 7 L HN 0.540 nan 8.230 nan 0.000 0.535 8 R N 0.148 120.736 120.500 0.146 0.000 2.534 8 R HA 0.492 4.832 4.340 -0.000 0.000 0.301 8 R C 0.097 176.479 176.300 0.137 0.000 0.961 8 R CA -0.554 55.653 56.100 0.178 0.000 0.871 8 R CB 1.913 32.397 30.300 0.306 0.000 1.170 8 R HN -0.020 nan 8.270 nan 0.000 0.446 9 G N 0.715 109.567 108.800 0.086 0.000 2.699 9 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.246 9 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.246 9 G C 0.749 175.628 174.900 -0.036 0.000 1.219 9 G CA -0.322 44.791 45.100 0.021 0.000 0.866 9 G HN 0.853 nan 8.290 nan 0.000 0.572 10 E N -1.112 119.044 120.200 -0.073 0.000 2.208 10 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 10 E C 0.653 177.192 176.600 -0.101 0.000 0.988 10 E CA 0.071 56.399 56.400 -0.120 0.000 0.828 10 E CB -0.132 29.502 29.700 -0.109 0.000 0.763 10 E HN 0.122 nan 8.360 nan 0.000 0.478 11 V N 3.349 123.229 119.914 -0.058 0.000 2.493 11 V HA -0.088 4.032 4.120 -0.000 0.000 0.292 11 V C 0.280 176.345 176.094 -0.049 0.000 1.016 11 V CA 0.504 62.776 62.300 -0.046 0.000 1.097 11 V CB -0.134 31.675 31.823 -0.024 0.000 0.947 11 V HN 0.474 nan 8.190 nan 0.000 0.479 12 N N 1.004 119.664 118.700 -0.066 0.000 2.965 12 N HA -0.189 4.550 4.740 -0.000 0.000 0.232 12 N C 0.073 175.503 175.510 -0.133 0.000 0.913 12 N CA 1.585 54.588 53.050 -0.079 0.000 0.981 12 N CB -0.871 37.590 38.487 -0.042 0.000 1.077 12 N HN 0.910 nan 8.380 nan 0.000 0.589 13 M N 0.261 119.752 119.600 -0.182 0.000 2.249 13 M HA 0.313 4.793 4.480 -0.000 0.000 0.351 13 M C 0.399 176.543 176.300 -0.260 0.000 1.180 13 M CA -0.267 54.838 55.300 -0.326 0.000 1.127 13 M CB 0.793 32.996 32.600 -0.662 0.000 1.546 13 M HN -0.035 nan 8.290 nan 0.000 0.461 14 H N 2.737 121.716 119.070 -0.151 0.000 3.092 14 H HA -0.029 4.527 4.556 -0.000 0.000 0.332 14 H C 0.803 176.056 175.328 -0.126 0.000 1.029 14 H CA 0.939 56.931 56.048 -0.093 0.000 1.376 14 H CB 0.647 30.382 29.762 -0.045 0.000 1.329 14 H HN 0.858 nan 8.280 nan 0.000 0.598 15 T N 1.728 116.319 114.554 0.062 0.000 2.777 15 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 15 T C 1.488 176.174 174.700 -0.023 0.000 1.040 15 T CA 1.428 63.523 62.100 -0.009 0.000 1.141 15 T CB -0.068 68.799 68.868 -0.002 0.000 0.868 15 T HN 0.700 nan 8.240 nan 0.000 0.444 16 D N 1.276 121.672 120.400 -0.008 0.000 2.264 16 D HA -0.059 4.581 4.640 -0.000 0.000 0.208 16 D C 1.848 178.124 176.300 -0.041 0.000 0.966 16 D CA 0.692 54.672 54.000 -0.033 0.000 0.864 16 D CB -0.586 40.185 40.800 -0.048 0.000 0.933 16 D HN 0.410 nan 8.370 nan 0.000 0.499 17 I N -0.186 120.364 120.570 -0.035 0.000 2.584 17 I HA -0.135 4.035 4.170 -0.000 0.000 0.255 17 I C 2.734 178.773 176.117 -0.130 0.000 1.145 17 I CA 0.482 61.743 61.300 -0.066 0.000 1.462 17 I CB -0.245 37.709 38.000 -0.077 0.000 1.102 17 I HN 0.008 nan 8.210 nan 0.000 0.433 18 Q N 0.924 120.636 119.800 -0.148 0.000 2.079 18 Q HA -0.213 4.127 4.340 -0.000 0.000 0.200 18 Q C 1.595 177.518 176.000 -0.129 0.000 0.974 18 Q CA 1.536 57.240 55.803 -0.165 0.000 0.840 18 Q CB 0.177 28.824 28.738 -0.152 0.000 0.898 18 Q HN 0.403 nan 8.270 nan 0.000 0.430 19 D N -0.470 119.875 120.400 -0.093 0.000 2.178 19 D HA -0.115 4.525 4.640 -0.000 0.000 0.201 19 D C 1.720 177.971 176.300 -0.081 0.000 0.980 19 D CA 1.355 55.309 54.000 -0.077 0.000 0.842 19 D CB -0.202 40.567 40.800 -0.052 0.000 0.948 19 D HN 0.241 nan 8.370 nan 0.000 0.472 20 T N 1.071 115.579 114.554 -0.077 0.000 2.708 20 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 20 T C 2.211 176.866 174.700 -0.075 0.000 1.037 20 T CA 0.509 62.571 62.100 -0.064 0.000 1.146 20 T CB -0.233 68.605 68.868 -0.049 0.000 0.865 20 T HN 0.135 nan 8.240 nan 0.000 0.435 21 L N 0.642 121.805 121.223 -0.100 0.000 2.083 21 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 21 L C 2.666 179.418 176.870 -0.196 0.000 1.083 21 L CA 1.396 56.166 54.840 -0.117 0.000 0.752 21 L CB -0.530 41.451 42.059 -0.131 0.000 0.899 21 L HN 0.347 nan 8.230 nan 0.000 0.433 22 E N -0.301 119.750 120.200 -0.247 0.000 2.208 22 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 22 E C 2.224 178.714 176.600 -0.182 0.000 0.988 22 E CA 0.933 57.099 56.400 -0.391 0.000 0.828 22 E CB -0.005 29.543 29.700 -0.255 0.000 0.763 22 E HN 0.512 nan 8.360 nan 0.000 0.478 23 M N 0.080 119.627 119.600 -0.088 0.000 2.492 23 M HA -0.020 4.460 4.480 -0.000 0.000 0.262 23 M C 1.325 177.632 176.300 0.011 0.000 1.090 23 M CA 0.797 56.083 55.300 -0.024 0.000 1.110 23 M CB 0.308 32.891 32.600 -0.030 0.000 1.407 23 M HN 0.067 nan 8.290 nan 0.000 0.470 24 L N 0.494 121.712 121.223 -0.008 0.000 2.741 24 L HA 0.156 4.496 4.340 -0.000 0.000 0.237 24 L C 0.092 176.976 176.870 0.023 0.000 1.178 24 L CA -0.211 54.656 54.840 0.044 0.000 0.973 24 L CB -0.350 41.735 42.059 0.043 0.000 1.255 24 L HN 0.409 nan 8.230 nan 0.000 0.498 25 N N 1.012 119.712 118.700 0.001 0.000 2.741 25 N HA -0.202 4.538 4.740 -0.000 0.000 0.251 25 N C 0.040 175.591 175.510 0.068 0.000 1.112 25 N CA 1.118 54.215 53.050 0.079 0.000 0.750 25 N CB -1.473 37.088 38.487 0.124 0.000 1.119 25 N HN 0.550 nan 8.380 nan 0.000 0.561 26 I N -2.033 118.467 120.570 -0.117 0.000 2.339 26 I HA 0.405 4.575 4.170 -0.000 0.000 0.290 26 I C 0.354 176.310 176.117 -0.268 0.000 0.994 26 I CA -0.537 60.757 61.300 -0.009 0.000 1.191 26 I CB 1.070 39.087 38.000 0.028 0.000 1.343 26 I HN -0.078 nan 8.210 nan 0.000 0.458 27 H N 4.579 123.642 119.070 -0.011 0.000 2.923 27 H HA 0.450 5.006 4.556 -0.000 0.000 0.268 27 H C -0.635 174.294 175.328 -0.666 0.000 1.148 27 H CA -0.212 55.666 56.048 -0.283 0.000 1.146 27 H CB 0.256 29.843 29.762 -0.293 0.000 1.607 27 H HN 0.592 nan 8.280 nan 0.000 0.566 28 H N -0.998 117.944 119.070 -0.213 0.000 3.008 28 H HA 0.270 4.826 4.556 -0.000 0.000 0.354 28 H C -0.528 174.643 175.328 -0.262 0.000 1.252 28 H CA -0.942 54.880 56.048 -0.377 0.000 1.117 28 H CB 1.693 30.962 29.762 -0.822 0.000 1.857 28 H HN -0.141 nan 8.280 nan 0.000 0.547 29 V N 2.171 122.074 119.914 -0.019 0.000 2.811 29 V HA -0.056 4.064 4.120 -0.000 0.000 0.302 29 V C 0.679 176.819 176.094 0.076 0.000 1.063 29 V CA 0.139 62.460 62.300 0.034 0.000 1.088 29 V CB 0.410 32.258 31.823 0.042 0.000 0.982 29 V HN 0.885 nan 8.190 nan 0.000 0.485 30 N N 0.733 119.508 118.700 0.125 0.000 2.936 30 N HA -0.185 4.555 4.740 -0.000 0.000 0.236 30 N C 0.153 175.817 175.510 0.257 0.000 0.930 30 N CA 1.106 54.253 53.050 0.162 0.000 0.966 30 N CB -1.462 37.103 38.487 0.130 0.000 1.090 30 N HN 0.900 nan 8.380 nan 0.000 0.592 31 H N -0.412 118.705 119.070 0.078 0.000 2.548 31 H HA 0.422 4.978 4.556 -0.000 0.000 0.331 31 H C 0.111 175.472 175.328 0.054 0.000 1.093 31 H CA -0.096 55.997 56.048 0.076 0.000 1.367 31 H CB 1.467 31.302 29.762 0.121 0.000 1.455 31 H HN 0.276 nan 8.280 nan 0.000 0.519 32 C N 3.372 122.727 119.300 0.091 0.000 2.561 32 C HA 0.603 5.063 4.460 -0.000 0.000 0.319 32 C C 0.078 175.081 174.990 0.022 0.000 1.198 32 C CA -0.099 58.949 59.018 0.051 0.000 1.665 32 C CB 1.559 29.314 27.740 0.025 0.000 2.258 32 C HN 0.862 nan 8.230 nan 0.000 0.493 33 T N 3.687 118.254 114.554 0.022 0.000 2.864 33 T HA 0.630 4.980 4.350 -0.000 0.000 0.299 33 T C -1.625 173.068 174.700 -0.012 0.000 1.166 33 T CA -0.458 61.644 62.100 0.003 0.000 1.007 33 T CB 1.079 69.956 68.868 0.016 0.000 1.219 33 T HN 0.697 nan 8.240 nan 0.000 0.506 34 L N 2.941 124.140 121.223 -0.040 0.000 2.296 34 L HA 0.806 5.146 4.340 -0.000 0.000 0.286 34 L C -0.421 176.369 176.870 -0.132 0.000 1.023 34 L CA -1.138 53.665 54.840 -0.062 0.000 0.812 34 L CB 1.695 43.713 42.059 -0.069 0.000 1.223 34 L HN 0.391 nan 8.230 nan 0.000 0.421 35 V N 5.124 124.943 119.914 -0.158 0.000 2.531 35 V HA 0.588 4.708 4.120 -0.000 0.000 0.301 35 V C -2.422 173.447 176.094 -0.374 0.000 1.034 35 V CA -2.147 59.936 62.300 -0.362 0.000 0.865 35 V CB 2.463 34.089 31.823 -0.329 0.000 0.995 35 V HN 0.488 nan 8.190 nan 0.000 0.424 36 P HA 0.156 nan 4.420 nan 0.000 0.267 36 P C -0.759 176.415 177.300 -0.210 0.000 1.200 36 P CA 0.203 63.114 63.100 -0.315 0.000 0.772 36 P CB 0.320 31.862 31.700 -0.264 0.000 0.855 37 E N 1.372 121.493 120.200 -0.132 0.000 1.924 37 E HA 0.175 4.525 4.350 -0.000 0.000 0.261 37 E C -0.291 176.323 176.600 0.023 0.000 1.088 37 E CA -0.067 56.297 56.400 -0.060 0.000 0.909 37 E CB 0.006 29.622 29.700 -0.141 0.000 1.112 37 E HN 0.410 nan 8.360 nan 0.000 0.425 38 T N 0.514 115.136 114.554 0.112 0.000 2.927 38 T HA 0.119 4.469 4.350 -0.000 0.000 0.286 38 T C 0.700 175.458 174.700 0.097 0.000 1.040 38 T CA -0.840 61.330 62.100 0.118 0.000 1.010 38 T CB 1.458 70.439 68.868 0.188 0.000 1.177 38 T HN 0.174 nan 8.240 nan 0.000 0.546 39 D N 0.878 121.310 120.400 0.053 0.000 2.097 39 D HA -0.061 4.579 4.640 -0.000 0.000 0.197 39 D C 2.260 178.565 176.300 0.009 0.000 0.984 39 D CA 1.362 55.379 54.000 0.028 0.000 0.826 39 D CB -0.449 40.357 40.800 0.011 0.000 0.973 39 D HN 0.563 nan 8.370 nan 0.000 0.460 40 A N 0.302 123.107 122.820 -0.026 0.000 1.883 40 A HA -0.228 4.091 4.320 -0.000 0.000 0.217 40 A C 2.157 179.658 177.584 -0.138 0.000 1.186 40 A CA 1.343 53.311 52.037 -0.114 0.000 0.624 40 A CB -1.229 17.650 19.000 -0.202 0.000 0.822 40 A HN 0.297 nan 8.150 nan 0.000 0.444 41 Y N -1.054 119.232 120.300 -0.023 0.000 2.314 41 Y HA -0.102 4.448 4.550 -0.000 0.000 0.293 41 Y C 2.685 178.558 175.900 -0.045 0.000 1.129 41 Y CA 1.506 59.587 58.100 -0.032 0.000 1.201 41 Y CB -0.107 38.338 38.460 -0.025 0.000 0.999 41 Y HN 0.237 nan 8.280 nan 0.000 0.541 42 R N -0.085 120.484 120.500 0.115 0.000 2.081 42 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 42 R C 2.513 178.811 176.300 -0.003 0.000 1.131 42 R CA 1.335 57.464 56.100 0.049 0.000 0.960 42 R CB -0.732 29.602 30.300 0.057 0.000 0.856 42 R HN 0.432 nan 8.270 nan 0.000 0.436 43 G N 0.447 109.244 108.800 -0.006 0.000 2.422 43 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 43 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 43 G C 1.414 176.293 174.900 -0.034 0.000 1.146 43 G CA 0.810 45.896 45.100 -0.022 0.000 0.769 43 G HN 0.222 nan 8.290 nan 0.000 0.547 44 M N 0.622 120.201 119.600 -0.035 0.000 2.086 44 M HA -0.073 4.407 4.480 -0.000 0.000 0.261 44 M C 2.837 179.105 176.300 -0.052 0.000 1.067 44 M CA 1.684 56.963 55.300 -0.035 0.000 1.116 44 M CB -0.522 32.067 32.600 -0.019 0.000 1.348 44 M HN 0.242 nan 8.290 nan 0.000 0.407 45 V N -1.620 118.236 119.914 -0.097 0.000 2.667 45 V HA -0.043 4.077 4.120 -0.000 0.000 0.252 45 V C 2.313 178.264 176.094 -0.239 0.000 1.065 45 V CA 1.587 63.743 62.300 -0.241 0.000 1.083 45 V CB -1.421 30.117 31.823 -0.475 0.000 0.692 45 V HN 0.348 nan 8.190 nan 0.000 0.468 46 A N 0.475 123.210 122.820 -0.142 0.000 1.930 46 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 46 A C 2.404 179.985 177.584 -0.006 0.000 1.175 46 A CA 2.034 54.035 52.037 -0.060 0.000 0.627 46 A CB -0.611 18.376 19.000 -0.021 0.000 0.815 46 A HN 0.614 nan 8.150 nan 0.000 0.443 47 K N -0.465 119.932 120.400 -0.005 0.000 2.148 47 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 47 K C 1.263 177.915 176.600 0.087 0.000 1.050 47 K CA 1.367 57.673 56.287 0.031 0.000 0.942 47 K CB -0.076 32.428 32.500 0.007 0.000 0.724 47 K HN 0.244 nan 8.250 nan 0.000 0.446 48 V N 2.088 122.041 119.914 0.066 0.000 3.649 48 V HA -0.109 4.011 4.120 -0.000 0.000 0.275 48 V C 1.835 178.041 176.094 0.186 0.000 1.281 48 V CA 0.495 62.882 62.300 0.145 0.000 1.143 48 V CB -0.354 31.503 31.823 0.058 0.000 0.892 48 V HN 0.467 nan 8.190 nan 0.000 0.441 49 N N 1.691 120.454 118.700 0.104 0.000 2.144 49 N HA -0.270 4.470 4.740 -0.000 0.000 0.195 49 N C 1.124 176.694 175.510 0.100 0.000 1.006 49 N CA 2.193 55.325 53.050 0.137 0.000 0.880 49 N CB -0.023 38.536 38.487 0.120 0.000 1.018 49 N HN 0.529 nan 8.380 nan 0.000 0.443 50 D N -1.309 119.083 120.400 -0.013 0.000 2.340 50 D HA -0.010 4.630 4.640 -0.000 0.000 0.220 50 D C 0.072 175.994 176.300 -0.631 0.000 1.039 50 D CA 0.317 54.114 54.000 -0.338 0.000 0.866 50 D CB -0.034 40.453 40.800 -0.522 0.000 0.913 50 D HN 0.382 nan 8.370 nan 0.000 0.523 51 F N 0.161 120.131 119.950 0.033 0.000 2.775 51 F HA 0.259 4.786 4.527 -0.000 0.000 0.313 51 F C 0.183 175.998 175.800 0.026 0.000 1.121 51 F CA -0.421 57.589 58.000 0.016 0.000 1.206 51 F CB 0.930 39.933 39.000 0.005 0.000 1.052 51 F HN -0.310 nan 8.300 nan 0.000 0.524 52 V N -0.021 119.995 119.914 0.170 0.000 3.182 52 V HA 0.890 5.010 4.120 -0.000 0.000 0.308 52 V C -1.374 174.804 176.094 0.139 0.000 1.240 52 V CA -1.005 61.386 62.300 0.152 0.000 1.063 52 V CB 2.315 34.240 31.823 0.169 0.000 1.076 52 V HN 0.005 nan 8.190 nan 0.000 0.446 53 A N 2.712 125.582 122.820 0.082 0.000 2.356 53 A HA 0.970 5.290 4.320 -0.000 0.000 0.310 53 A C -1.195 176.373 177.584 -0.028 0.000 1.075 53 A CA -0.379 51.603 52.037 -0.091 0.000 0.746 53 A CB 1.107 19.931 19.000 -0.292 0.000 1.221 53 A HN 1.512 nan 8.150 nan 0.000 0.443 54 F N 0.276 120.089 119.950 -0.228 0.000 2.662 54 F HA 0.947 5.474 4.527 -0.000 0.000 0.312 54 F C 0.021 175.696 175.800 -0.209 0.000 1.113 54 F CA -0.279 57.606 58.000 -0.191 0.000 0.951 54 F CB 1.342 40.252 39.000 -0.150 0.000 1.344 54 F HN 1.331 nan 8.300 nan 0.000 0.462 55 G N 0.647 109.399 108.800 -0.081 0.000 2.316 55 G HA2 0.336 4.296 3.960 -0.000 0.000 0.296 55 G HA3 0.336 4.296 3.960 -0.000 0.000 0.296 55 G C -2.387 172.676 174.900 0.272 0.000 1.399 55 G CA -0.964 44.078 45.100 -0.096 0.000 0.833 55 G HN 1.055 nan 8.290 nan 0.000 0.565 56 E N 1.325 121.750 120.200 0.374 0.000 2.152 56 E HA 0.494 4.844 4.350 -0.000 0.000 0.285 56 E C -2.033 174.631 176.600 0.106 0.000 1.043 56 E CA -1.800 54.748 56.400 0.247 0.000 0.839 56 E CB 1.442 31.236 29.700 0.157 0.000 1.069 56 E HN 0.257 nan 8.360 nan 0.000 0.399 57 P HA 0.048 nan 4.420 nan 0.000 0.278 57 P C -0.633 176.684 177.300 0.027 0.000 1.258 57 P CA -0.519 62.603 63.100 0.037 0.000 0.811 57 P CB 1.299 33.013 31.700 0.024 0.000 1.063 58 S N 0.079 115.795 115.700 0.026 0.000 2.632 58 S HA 0.074 4.544 4.470 -0.000 0.000 0.267 58 S C 1.442 176.058 174.600 0.027 0.000 1.276 58 S CA -0.153 58.063 58.200 0.027 0.000 0.998 58 S CB 0.822 64.038 63.200 0.027 0.000 0.953 58 S HN 0.459 nan 8.310 nan 0.000 0.547 59 Q N 0.959 120.783 119.800 0.039 0.000 2.077 59 Q HA -0.209 4.131 4.340 -0.000 0.000 0.206 59 Q C 1.828 177.849 176.000 0.034 0.000 0.989 59 Q CA 2.498 58.331 55.803 0.050 0.000 0.853 59 Q CB -0.486 28.299 28.738 0.079 0.000 0.907 59 Q HN 0.880 nan 8.270 nan 0.000 0.418 60 E N -0.706 119.511 120.200 0.029 0.000 2.012 60 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 60 E C 2.125 178.734 176.600 0.015 0.000 1.007 60 E CA 1.783 58.195 56.400 0.021 0.000 0.816 60 E CB -0.483 29.228 29.700 0.018 0.000 0.762 60 E HN 0.406 nan 8.360 nan 0.000 0.451 61 T N 2.162 116.725 114.554 0.014 0.000 2.624 61 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 61 T C 1.893 176.595 174.700 0.004 0.000 1.041 61 T CA 1.412 63.518 62.100 0.009 0.000 1.159 61 T CB -0.423 68.453 68.868 0.012 0.000 0.863 61 T HN 0.022 nan 8.240 nan 0.000 0.434 62 L N 1.195 122.420 121.223 0.004 0.000 2.079 62 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 62 L C 2.303 179.168 176.870 -0.008 0.000 1.081 62 L CA 1.797 56.633 54.840 -0.006 0.000 0.752 62 L CB -0.695 41.357 42.059 -0.011 0.000 0.896 62 L HN 0.306 nan 8.230 nan 0.000 0.433 63 E N -1.477 118.724 120.200 0.002 0.000 2.072 63 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 63 E C 1.932 178.531 176.600 -0.002 0.000 0.985 63 E CA 1.676 58.078 56.400 0.004 0.000 0.801 63 E CB -0.110 29.599 29.700 0.015 0.000 0.750 63 E HN 0.538 nan 8.360 nan 0.000 0.452 64 T N 0.529 115.082 114.554 -0.002 0.000 2.708 64 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 64 T C 2.052 176.743 174.700 -0.014 0.000 1.037 64 T CA 1.089 63.185 62.100 -0.006 0.000 1.146 64 T CB -0.181 68.685 68.868 -0.005 0.000 0.865 64 T HN -0.019 nan 8.240 nan 0.000 0.435 65 V N 1.328 121.233 119.914 -0.015 0.000 2.427 65 V HA -0.062 4.058 4.120 -0.000 0.000 0.248 65 V C 2.483 178.557 176.094 -0.034 0.000 1.051 65 V CA 1.238 63.525 62.300 -0.022 0.000 1.048 65 V CB -0.639 31.174 31.823 -0.016 0.000 0.666 65 V HN 0.414 nan 8.190 nan 0.000 0.456 66 L N -0.032 121.171 121.223 -0.033 0.000 1.994 66 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 66 L C 2.769 179.608 176.870 -0.053 0.000 1.071 66 L CA 1.788 56.600 54.840 -0.046 0.000 0.745 66 L CB -0.800 41.239 42.059 -0.034 0.000 0.892 66 L HN 0.377 nan 8.230 nan 0.000 0.431 67 A N -1.002 121.798 122.820 -0.032 0.000 1.865 67 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 67 A C 2.415 179.971 177.584 -0.046 0.000 1.191 67 A CA 2.615 54.634 52.037 -0.030 0.000 0.623 67 A CB -1.047 17.948 19.000 -0.010 0.000 0.826 67 A HN 0.399 nan 8.150 nan 0.000 0.444 68 T N -1.695 112.834 114.554 -0.041 0.000 2.777 68 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 68 T C 1.443 176.110 174.700 -0.056 0.000 1.040 68 T CA 1.296 63.370 62.100 -0.044 0.000 1.141 68 T CB -0.141 68.705 68.868 -0.036 0.000 0.868 68 T HN 0.349 nan 8.240 nan 0.000 0.444 69 R N 0.469 120.931 120.500 -0.063 0.000 2.596 69 R HA 0.508 4.848 4.340 -0.000 0.000 0.369 69 R C 0.012 176.246 176.300 -0.109 0.000 1.042 69 R CA -0.166 55.888 56.100 -0.076 0.000 1.120 69 R CB 0.110 30.375 30.300 -0.058 0.000 1.353 69 R HN 0.331 nan 8.270 nan 0.000 0.564 70 A N 1.153 123.895 122.820 -0.130 0.000 2.316 70 A HA 0.538 4.858 4.320 -0.000 0.000 0.284 70 A C -0.228 177.211 177.584 -0.243 0.000 1.115 70 A CA -0.130 51.804 52.037 -0.172 0.000 0.812 70 A CB 0.906 19.802 19.000 -0.173 0.000 1.064 70 A HN 0.168 nan 8.150 nan 0.000 0.489 71 E N 1.248 121.293 120.200 -0.258 0.000 2.393 71 E HA 0.433 4.783 4.350 -0.000 0.000 0.273 71 E C -2.803 173.599 176.600 -0.330 0.000 0.918 71 E CA -1.931 54.292 56.400 -0.295 0.000 0.773 71 E CB 2.106 31.695 29.700 -0.185 0.000 1.275 71 E HN 0.401 nan 8.360 nan 0.000 0.451 72 P HA 0.033 nan 4.420 nan 0.000 0.274 72 P C 0.508 177.764 177.300 -0.072 0.000 1.256 72 P CA -0.450 62.526 63.100 -0.208 0.000 0.795 72 P CB 0.599 32.247 31.700 -0.086 0.000 1.038 73 L N -0.153 121.075 121.223 0.008 0.000 2.127 73 L HA -0.102 4.238 4.340 -0.000 0.000 0.211 73 L C 0.599 177.470 176.870 0.002 0.000 1.089 73 L CA 2.026 56.874 54.840 0.013 0.000 0.757 73 L CB -0.823 41.261 42.059 0.041 0.000 0.899 73 L HN 0.445 nan 8.230 nan 0.000 0.434 74 E N -2.072 118.132 120.200 0.007 0.000 2.290 74 E HA 0.532 4.882 4.350 -0.000 0.000 0.274 74 E C -0.219 176.382 176.600 0.002 0.000 0.889 74 E CA -0.049 56.354 56.400 0.004 0.000 0.760 74 E CB 1.702 31.412 29.700 0.016 0.000 1.206 74 E HN 0.095 nan 8.360 nan 0.000 0.419 75 G N 2.343 111.137 108.800 -0.010 0.000 2.592 75 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.684 75 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.684 75 G C -0.186 174.694 174.900 -0.033 0.000 1.291 75 G CA -0.521 44.574 45.100 -0.008 0.000 0.891 75 G HN 0.573 nan 8.290 nan 0.000 0.544 76 D N 0.390 120.777 120.400 -0.022 0.000 2.249 76 D HA 0.262 4.902 4.640 -0.000 0.000 0.205 76 D C 2.050 178.316 176.300 -0.057 0.000 0.962 76 D CA 1.343 55.321 54.000 -0.036 0.000 0.860 76 D CB -0.288 40.503 40.800 -0.015 0.000 0.955 76 D HN 1.241 nan 8.370 nan 0.000 0.505 77 A N 1.713 124.516 122.820 -0.028 0.000 2.602 77 A HA -0.163 4.157 4.320 -0.000 0.000 0.256 77 A C -0.175 177.307 177.584 -0.169 0.000 0.956 77 A CA 0.490 52.512 52.037 -0.025 0.000 0.878 77 A CB -0.049 19.003 19.000 0.086 0.000 0.834 77 A HN -0.016 nan 8.150 nan 0.000 0.473 78 D N 1.311 121.654 120.400 -0.096 0.000 2.350 78 D HA 0.362 5.002 4.640 -0.000 0.000 0.249 78 D C 0.031 176.183 176.300 -0.246 0.000 1.119 78 D CA -0.002 53.917 54.000 -0.135 0.000 0.886 78 D CB 1.133 41.914 40.800 -0.033 0.000 1.195 78 D HN 0.203 nan 8.370 nan 0.000 0.437 79 V N 3.678 123.398 119.914 -0.324 0.000 2.221 79 V HA 0.136 4.256 4.120 -0.000 0.000 0.258 79 V C -0.034 176.036 176.094 -0.039 0.000 1.179 79 V CA -0.500 61.586 62.300 -0.356 0.000 1.022 79 V CB -0.297 31.236 31.823 -0.484 0.000 1.228 79 V HN 0.488 nan 8.190 nan 0.000 0.487 80 D N 0.971 121.439 120.400 0.115 0.000 2.569 80 D HA 0.260 4.900 4.640 -0.000 0.000 0.266 80 D C 0.839 177.252 176.300 0.188 0.000 1.164 80 D CA -0.825 53.248 54.000 0.122 0.000 1.071 80 D CB 0.748 41.612 40.800 0.106 0.000 1.183 80 D HN 0.042 nan 8.370 nan 0.000 0.613 81 D N -0.432 120.048 120.400 0.133 0.000 2.106 81 D HA -0.232 4.408 4.640 -0.000 0.000 0.191 81 D C 1.537 177.926 176.300 0.149 0.000 0.997 81 D CA 1.545 55.623 54.000 0.131 0.000 0.834 81 D CB -0.063 40.788 40.800 0.086 0.000 0.956 81 D HN 0.744 nan 8.370 nan 0.000 0.448 82 E N -0.317 119.964 120.200 0.135 0.000 2.058 82 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 82 E C 2.174 178.858 176.600 0.140 0.000 0.997 82 E CA 1.127 57.591 56.400 0.106 0.000 0.801 82 E CB -0.309 29.444 29.700 0.088 0.000 0.746 82 E HN 0.358 nan 8.360 nan 0.000 0.450 83 W N 0.709 122.060 121.300 0.085 0.000 2.333 83 W HA -0.273 4.387 4.660 0.000 0.000 0.316 83 W C 2.137 178.765 176.519 0.181 0.000 1.215 83 W CA 2.094 59.543 57.345 0.172 0.000 1.278 83 W CB -0.456 29.093 29.460 0.149 0.000 1.154 83 W HN -0.040 nan 8.180 nan 0.000 0.486 84 V N 1.189 121.431 119.914 0.546 0.000 2.324 84 V HA -0.359 3.761 4.120 -0.000 0.000 0.250 84 V C 2.391 178.589 176.094 0.173 0.000 1.060 84 V CA 2.270 64.829 62.300 0.430 0.000 1.042 84 V CB -1.874 30.148 31.823 0.332 0.000 0.650 84 V HN 0.387 nan 8.190 nan 0.000 0.450 85 A N -0.413 122.465 122.820 0.096 0.000 1.897 85 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 85 A C 2.103 179.623 177.584 -0.106 0.000 1.181 85 A CA 1.494 53.539 52.037 0.013 0.000 0.620 85 A CB -0.381 18.628 19.000 0.015 0.000 0.821 85 A HN 0.629 nan 8.150 nan 0.000 0.443 86 E N -1.370 118.700 120.200 -0.218 0.000 2.502 86 E HA -0.045 4.305 4.350 -0.000 0.000 0.194 86 E C 0.699 176.865 176.600 -0.724 0.000 1.062 86 E CA 0.462 56.604 56.400 -0.430 0.000 0.867 86 E CB 0.011 29.418 29.700 -0.488 0.000 0.888 86 E HN 0.710 nan 8.360 nan 0.000 0.510 87 H N -1.178 117.624 119.070 -0.446 0.000 3.457 87 H HA 0.214 4.770 4.556 -0.000 0.000 0.255 87 H C 0.508 175.680 175.328 -0.261 0.000 1.082 87 H CA 0.391 56.108 56.048 -0.552 0.000 1.189 87 H CB 1.196 30.124 29.762 -1.391 0.000 1.511 87 H HN -0.045 nan 8.280 nan 0.000 0.527 88 T N 0.218 114.767 114.554 -0.007 0.000 2.841 88 T HA 0.141 4.491 4.350 -0.000 0.000 0.276 88 T C 0.740 175.451 174.700 0.019 0.000 1.003 88 T CA -0.631 61.537 62.100 0.112 0.000 0.995 88 T CB 1.679 70.737 68.868 0.317 0.000 1.260 88 T HN 0.013 nan 8.240 nan 0.000 0.581 89 D N -0.555 119.814 120.400 -0.051 0.000 2.323 89 D HA 0.065 4.705 4.640 -0.000 0.000 0.209 89 D C 0.042 176.035 176.300 -0.511 0.000 0.973 89 D CA 0.929 54.727 54.000 -0.336 0.000 0.874 89 D CB 0.112 40.602 40.800 -0.515 0.000 0.930 89 D HN 0.416 nan 8.370 nan 0.000 0.521 90 Y N 1.075 121.406 120.300 0.051 0.000 2.392 90 Y HA 0.182 4.732 4.550 -0.000 0.000 0.323 90 Y C 1.473 177.399 175.900 0.043 0.000 1.291 90 Y CA -0.772 57.362 58.100 0.057 0.000 1.345 90 Y CB 0.732 39.242 38.460 0.083 0.000 1.320 90 Y HN -0.274 nan 8.280 nan 0.000 0.518 91 D N -0.341 120.162 120.400 0.172 0.000 2.367 91 D HA 0.044 4.684 4.640 -0.000 0.000 0.207 91 D C -0.423 175.944 176.300 0.112 0.000 1.034 91 D CA 0.719 54.778 54.000 0.099 0.000 0.861 91 D CB 0.235 41.070 40.800 0.058 0.000 0.943 91 D HN 0.670 nan 8.370 nan 0.000 0.515 92 D N -0.996 119.497 120.400 0.154 0.000 2.710 92 D HA 0.050 4.690 4.640 -0.000 0.000 0.276 92 D C 0.943 177.322 176.300 0.131 0.000 1.267 92 D CA -0.672 53.405 54.000 0.128 0.000 0.772 92 D CB 0.606 41.459 40.800 0.088 0.000 1.299 92 D HN -0.203 nan 8.370 nan 0.000 0.421 93 I N 0.396 121.029 120.570 0.105 0.000 2.145 93 I HA -0.324 3.846 4.170 -0.000 0.000 0.244 93 I C 2.293 178.440 176.117 0.049 0.000 1.075 93 I CA 1.778 63.123 61.300 0.075 0.000 1.332 93 I CB -0.431 37.602 38.000 0.055 0.000 1.033 93 I HN 0.344 nan 8.210 nan 0.000 0.410 94 S N 0.718 116.452 115.700 0.056 0.000 2.374 94 S HA -0.186 4.284 4.470 -0.000 0.000 0.227 94 S C 2.101 176.746 174.600 0.075 0.000 1.037 94 S CA 1.549 59.782 58.200 0.056 0.000 1.024 94 S CB -0.827 62.402 63.200 0.047 0.000 0.861 94 S HN 0.688 nan 8.310 nan 0.000 0.456 95 G N 1.310 110.169 108.800 0.097 0.000 2.422 95 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.218 95 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.218 95 G C 1.379 176.218 174.900 -0.102 0.000 1.146 95 G CA 0.905 46.098 45.100 0.155 0.000 0.769 95 G HN 0.423 nan 8.290 nan 0.000 0.547 96 L N 1.355 122.448 121.223 -0.215 0.000 2.027 96 L HA 0.261 4.601 4.340 -0.000 0.000 0.206 96 L C 3.056 179.740 176.870 -0.310 0.000 1.074 96 L CA 2.044 56.568 54.840 -0.526 0.000 0.745 96 L CB -0.960 40.987 42.059 -0.187 0.000 0.898 96 L HN 0.225 nan 8.230 nan 0.000 0.433 97 A N -0.526 122.224 122.820 -0.115 0.000 1.873 97 A HA -0.327 3.993 4.320 -0.000 0.000 0.218 97 A C 2.329 179.879 177.584 -0.056 0.000 1.193 97 A CA 2.227 54.227 52.037 -0.062 0.000 0.629 97 A CB -1.440 17.561 19.000 0.001 0.000 0.826 97 A HN 0.568 nan 8.150 nan 0.000 0.447 98 F N 0.978 120.861 119.950 -0.110 0.000 2.126 98 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 98 F C 2.499 178.244 175.800 -0.092 0.000 1.096 98 F CA 1.294 59.250 58.000 -0.074 0.000 1.255 98 F CB -0.479 38.502 39.000 -0.032 0.000 0.997 98 F HN 0.254 nan 8.300 nan 0.000 0.479 99 A N 0.599 123.289 122.820 -0.217 0.000 1.902 99 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 99 A C 2.304 179.722 177.584 -0.277 0.000 1.181 99 A CA 1.809 53.687 52.037 -0.267 0.000 0.623 99 A CB -1.133 17.623 19.000 -0.406 0.000 0.818 99 A HN 0.499 nan 8.150 nan 0.000 0.443 100 L N -0.831 120.238 121.223 -0.257 0.000 1.994 100 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 100 L C 2.605 179.351 176.870 -0.208 0.000 1.071 100 L CA 1.215 55.941 54.840 -0.189 0.000 0.745 100 L CB -0.648 41.322 42.059 -0.149 0.000 0.892 100 L HN 0.349 nan 8.230 nan 0.000 0.431 101 L N -0.131 120.950 121.223 -0.236 0.000 2.079 101 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 101 L C 2.438 179.130 176.870 -0.296 0.000 1.081 101 L CA 1.636 56.335 54.840 -0.235 0.000 0.752 101 L CB -0.452 41.485 42.059 -0.204 0.000 0.896 101 L HN 0.401 nan 8.230 nan 0.000 0.433 102 S N -1.271 114.157 115.700 -0.452 0.000 2.671 102 S HA 0.015 4.485 4.470 -0.000 0.000 0.220 102 S C 0.465 174.925 174.600 -0.234 0.000 0.951 102 S CA -0.262 57.696 58.200 -0.404 0.000 0.932 102 S CB -0.366 62.439 63.200 -0.659 0.000 0.777 102 S HN 0.481 nan 8.310 nan 0.000 0.508 103 E N 0.139 120.219 120.200 -0.201 0.000 2.269 103 E HA -0.256 4.094 4.350 -0.000 0.000 0.223 103 E C 0.386 176.935 176.600 -0.085 0.000 1.244 103 E CA 0.697 57.018 56.400 -0.132 0.000 0.713 103 E CB -1.285 28.346 29.700 -0.115 0.000 1.178 103 E HN 0.567 nan 8.360 nan 0.000 0.370 104 E N -0.135 120.017 120.200 -0.079 0.000 2.415 104 E HA 0.100 4.450 4.350 -0.000 0.000 0.197 104 E C 0.488 177.111 176.600 0.039 0.000 1.007 104 E CA 1.077 57.473 56.400 -0.006 0.000 0.890 104 E CB 0.796 30.513 29.700 0.028 0.000 0.891 104 E HN 0.270 nan 8.360 nan 0.000 0.496 105 T N -1.948 112.616 114.554 0.017 0.000 2.645 105 T HA 0.557 4.907 4.350 -0.000 0.000 0.300 105 T C -1.506 173.197 174.700 0.005 0.000 1.210 105 T CA -0.090 62.040 62.100 0.051 0.000 1.034 105 T CB 0.961 69.913 68.868 0.140 0.000 1.537 105 T HN 0.071 nan 8.240 nan 0.000 0.492 106 T N -0.013 114.558 114.554 0.027 0.000 2.883 106 T HA 0.530 4.880 4.350 -0.000 0.000 0.301 106 T C 1.351 176.067 174.700 0.027 0.000 1.158 106 T CA -0.844 61.258 62.100 0.005 0.000 1.007 106 T CB 0.987 69.861 68.868 0.010 0.000 1.186 106 T HN 0.451 nan 8.240 nan 0.000 0.499 107 L N 0.348 121.575 121.223 0.008 0.000 2.051 107 L HA -0.170 4.170 4.340 -0.000 0.000 0.214 107 L C 3.149 180.049 176.870 0.051 0.000 1.076 107 L CA 1.550 56.402 54.840 0.021 0.000 0.758 107 L CB -0.533 41.522 42.059 -0.007 0.000 0.890 107 L HN 0.690 nan 8.230 nan 0.000 0.433 108 R N -0.124 120.404 120.500 0.047 0.000 2.070 108 R HA -0.158 4.182 4.340 -0.000 0.000 0.233 108 R C 2.159 178.505 176.300 0.077 0.000 1.137 108 R CA 1.458 57.593 56.100 0.058 0.000 0.945 108 R CB -0.427 29.904 30.300 0.052 0.000 0.845 108 R HN 0.451 nan 8.270 nan 0.000 0.430 109 E N 0.574 120.819 120.200 0.076 0.000 2.187 109 E HA -0.203 4.147 4.350 -0.000 0.000 0.199 109 E C 1.207 177.876 176.600 0.115 0.000 1.004 109 E CA 0.971 57.423 56.400 0.087 0.000 0.813 109 E CB 0.067 29.820 29.700 0.087 0.000 0.736 109 E HN 0.306 nan 8.360 nan 0.000 0.468 110 Q N -0.673 119.212 119.800 0.143 0.000 2.212 110 Q HA 0.145 4.485 4.340 -0.000 0.000 0.213 110 Q C 0.728 176.870 176.000 0.237 0.000 0.874 110 Q CA 0.414 56.336 55.803 0.199 0.000 0.965 110 Q CB 0.896 29.783 28.738 0.249 0.000 1.074 110 Q HN 0.372 nan 8.270 nan 0.000 0.473 111 G N 1.009 109.916 108.800 0.178 0.000 2.198 111 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 111 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 111 G C -0.130 174.892 174.900 0.204 0.000 1.025 111 G CA 0.189 45.404 45.100 0.192 0.000 0.769 111 G HN 0.328 nan 8.290 nan 0.000 0.507 112 L N 0.153 121.449 121.223 0.122 0.000 2.342 112 L HA 0.639 4.979 4.340 -0.000 0.000 0.271 112 L C 1.055 177.921 176.870 -0.007 0.000 1.008 112 L CA -0.856 53.992 54.840 0.013 0.000 0.818 112 L CB 1.947 43.991 42.059 -0.025 0.000 1.296 112 L HN 0.211 nan 8.230 nan 0.000 0.427 113 S N 2.076 117.748 115.700 -0.047 0.000 2.552 113 S HA 0.114 4.584 4.470 -0.000 0.000 0.289 113 S C -1.666 172.920 174.600 -0.023 0.000 1.304 113 S CA -0.824 57.358 58.200 -0.030 0.000 1.063 113 S CB 0.718 63.886 63.200 -0.053 0.000 0.848 113 S HN 0.401 nan 8.310 nan 0.000 0.499 114 P HA 0.092 nan 4.420 nan 0.000 0.234 114 P C -0.261 177.039 177.300 0.000 0.000 1.167 114 P CA 0.632 63.738 63.100 0.010 0.000 0.763 114 P CB -0.012 31.712 31.700 0.039 0.000 0.835 115 T N 0.655 115.200 114.554 -0.015 0.000 2.797 115 T HA 0.471 4.821 4.350 -0.000 0.000 0.279 115 T C -0.203 174.428 174.700 -0.115 0.000 0.991 115 T CA -0.525 61.549 62.100 -0.044 0.000 0.979 115 T CB 1.161 70.015 68.868 -0.023 0.000 0.943 115 T HN -0.161 nan 8.240 nan 0.000 0.444 116 L N 3.668 124.822 121.223 -0.115 0.000 2.264 116 L HA 0.450 4.790 4.340 -0.000 0.000 0.287 116 L C 0.628 177.384 176.870 -0.190 0.000 1.039 116 L CA -0.706 54.059 54.840 -0.126 0.000 0.829 116 L CB 0.665 42.681 42.059 -0.072 0.000 1.211 116 L HN 0.424 nan 8.230 nan 0.000 0.427 117 R N 4.546 124.882 120.500 -0.274 0.000 2.441 117 R HA 0.334 4.674 4.340 -0.000 0.000 0.300 117 R C -0.300 175.951 176.300 -0.083 0.000 1.284 117 R CA -0.250 55.642 56.100 -0.347 0.000 1.069 117 R CB 0.094 30.168 30.300 -0.378 0.000 1.087 117 R HN 0.542 nan 8.270 nan 0.000 0.519 118 L N 1.312 122.538 121.223 0.003 0.000 2.476 118 L HA 0.212 4.551 4.340 -0.000 0.000 0.255 118 L C 0.741 177.680 176.870 0.115 0.000 1.218 118 L CA -0.422 54.457 54.840 0.065 0.000 0.819 118 L CB 0.143 42.246 42.059 0.074 0.000 1.119 118 L HN 0.519 nan 8.230 nan 0.000 0.485 119 H N 0.103 119.186 119.070 0.021 0.000 2.525 119 H HA 0.355 4.911 4.556 -0.000 0.000 0.340 119 H C -2.418 172.926 175.328 0.026 0.000 1.168 119 H CA -1.696 54.363 56.048 0.019 0.000 1.247 119 H CB 1.813 31.578 29.762 0.005 0.000 1.568 119 H HN 0.247 nan 8.280 nan 0.000 0.536 120 P HA 0.031 nan 4.420 nan 0.000 0.268 120 P C -2.619 174.768 177.300 0.144 0.000 1.208 120 P CA -0.937 62.136 63.100 -0.044 0.000 0.777 120 P CB 0.132 31.731 31.700 -0.168 0.000 0.875 121 P HA 0.042 nan 4.420 nan 0.000 0.270 121 P C -0.436 176.907 177.300 0.071 0.000 1.242 121 P CA 0.149 63.302 63.100 0.089 0.000 0.768 121 P CB 0.422 32.169 31.700 0.079 0.000 0.820 122 R N 2.721 123.272 120.500 0.086 0.000 2.484 122 R HA 0.277 4.617 4.340 -0.000 0.000 0.293 122 R C 1.378 177.697 176.300 0.031 0.000 1.023 122 R CA 0.444 56.578 56.100 0.055 0.000 1.037 122 R CB -0.723 29.592 30.300 0.025 0.000 0.951 122 R HN 0.808 nan 8.270 nan 0.000 0.418 123 G N 1.132 109.944 108.800 0.019 0.000 2.195 123 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.246 123 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.246 123 G C 0.547 175.449 174.900 0.003 0.000 0.984 123 G CA 0.108 45.215 45.100 0.012 0.000 0.633 123 G HN 1.274 nan 8.290 nan 0.000 0.525 124 G N -0.350 108.440 108.800 -0.017 0.000 2.731 124 G HA2 0.246 4.206 3.960 -0.000 0.000 0.686 124 G HA3 0.246 4.206 3.960 -0.000 0.000 0.686 124 G C -0.023 174.876 174.900 -0.000 0.000 1.395 124 G CA 0.507 45.562 45.100 -0.075 0.000 0.870 124 G HN 2.075 nan 8.290 nan 0.000 0.591 125 H N -0.524 118.569 119.070 0.040 0.000 2.497 125 H HA 0.564 5.120 4.556 -0.000 0.000 0.331 125 H C 0.165 175.518 175.328 0.042 0.000 1.457 125 H CA -0.146 55.929 56.048 0.046 0.000 1.459 125 H CB 1.240 31.035 29.762 0.055 0.000 1.728 125 H HN 0.336 nan 8.280 nan 0.000 0.691 126 D N -0.464 120.093 120.400 0.262 0.000 2.349 126 D HA 0.180 4.820 4.640 -0.000 0.000 0.224 126 D C 0.702 177.087 176.300 0.142 0.000 1.029 126 D CA 1.146 55.234 54.000 0.147 0.000 0.879 126 D CB 0.080 40.914 40.800 0.058 0.000 0.906 126 D HN 0.811 nan 8.370 nan 0.000 0.528 127 G N 0.158 109.085 108.800 0.210 0.000 2.742 127 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.686 127 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.686 127 G C 0.145 174.989 174.900 -0.092 0.000 1.220 127 G CA -0.374 44.797 45.100 0.119 0.000 0.783 127 G HN 0.245 nan 8.290 nan 0.000 0.646 128 V N -1.879 117.999 119.914 -0.060 0.000 3.099 128 V HA 0.536 4.656 4.120 -0.000 0.000 0.356 128 V C 1.107 177.120 176.094 -0.134 0.000 1.364 128 V CA 0.662 62.890 62.300 -0.120 0.000 1.229 128 V CB -0.011 31.772 31.823 -0.068 0.000 1.227 128 V HN 0.654 nan 8.190 nan 0.000 0.493 129 K N -0.284 120.008 120.400 -0.182 0.000 2.402 129 K HA 0.375 4.695 4.320 -0.000 0.000 0.204 129 K C -0.310 175.908 176.600 -0.635 0.000 1.056 129 K CA -0.154 55.906 56.287 -0.379 0.000 1.069 129 K CB 0.523 32.770 32.500 -0.421 0.000 0.888 129 K HN 0.584 nan 8.250 nan 0.000 0.546 130 H N -0.031 118.999 119.070 -0.067 0.000 2.961 130 H HA 0.266 4.822 4.556 -0.000 0.000 0.371 130 H C -2.742 172.537 175.328 -0.081 0.000 1.190 130 H CA -1.960 54.048 56.048 -0.067 0.000 1.138 130 H CB 2.111 31.841 29.762 -0.052 0.000 1.816 130 H HN -0.124 nan 8.280 nan 0.000 0.551 131 P HA 0.073 nan 4.420 nan 0.000 0.282 131 P C 0.949 178.209 177.300 -0.067 0.000 1.287 131 P CA -0.435 62.650 63.100 -0.025 0.000 0.792 131 P CB 1.590 33.274 31.700 -0.027 0.000 1.163 132 V N 0.866 120.687 119.914 -0.155 0.000 2.287 132 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 132 V C 2.374 178.377 176.094 -0.152 0.000 1.053 132 V CA 2.099 64.260 62.300 -0.233 0.000 1.027 132 V CB -1.359 30.214 31.823 -0.417 0.000 0.646 132 V HN 0.599 nan 8.190 nan 0.000 0.447 133 K N -0.352 119.976 120.400 -0.120 0.000 2.520 133 K HA -0.151 4.169 4.320 -0.000 0.000 0.197 133 K C 1.482 178.035 176.600 -0.079 0.000 1.043 133 K CA 1.037 57.270 56.287 -0.089 0.000 0.944 133 K CB -0.094 32.365 32.500 -0.068 0.000 0.770 133 K HN 0.584 nan 8.250 nan 0.000 0.480 134 E N -1.098 119.054 120.200 -0.079 0.000 2.583 134 E HA 0.076 4.426 4.350 -0.000 0.000 0.213 134 E C 0.543 177.071 176.600 -0.120 0.000 0.989 134 E CA 0.128 56.466 56.400 -0.103 0.000 0.991 134 E CB 1.152 30.791 29.700 -0.102 0.000 1.040 134 E HN 0.396 nan 8.360 nan 0.000 0.481 135 G N 0.966 109.713 108.800 -0.089 0.000 2.176 135 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.232 135 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.232 135 G C 0.580 175.459 174.900 -0.035 0.000 0.986 135 G CA -0.197 44.860 45.100 -0.071 0.000 0.643 135 G HN 0.453 nan 8.290 nan 0.000 0.522 136 G N -1.025 107.768 108.800 -0.012 0.000 2.510 136 G HA2 0.493 4.453 3.960 -0.000 0.000 0.280 136 G HA3 0.493 4.453 3.960 -0.000 0.000 0.280 136 G C 0.504 175.377 174.900 -0.045 0.000 1.386 136 G CA 0.701 45.813 45.100 0.021 0.000 1.047 136 G HN 0.416 nan 8.290 nan 0.000 0.527 137 Q N -1.629 118.137 119.800 -0.056 0.000 2.189 137 Q HA 0.326 4.666 4.340 -0.000 0.000 0.223 137 Q C 0.455 176.511 176.000 0.094 0.000 0.828 137 Q CA -0.095 55.701 55.803 -0.012 0.000 0.967 137 Q CB 0.063 28.724 28.738 -0.127 0.000 1.139 137 Q HN 0.415 nan 8.270 nan 0.000 0.497 138 L N -0.069 121.158 121.223 0.007 0.000 2.375 138 L HA 0.656 4.996 4.340 -0.000 0.000 0.271 138 L C 0.879 177.783 176.870 0.057 0.000 1.107 138 L CA 0.071 54.929 54.840 0.030 0.000 0.806 138 L CB 0.862 42.890 42.059 -0.052 0.000 1.146 138 L HN 0.313 nan 8.230 nan 0.000 0.447 139 G N 1.608 110.469 108.800 0.103 0.000 2.627 139 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.214 139 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.214 139 G C -0.645 174.076 174.900 -0.300 0.000 1.331 139 G CA -0.445 44.690 45.100 0.058 0.000 0.891 139 G HN 0.760 nan 8.290 nan 0.000 0.539 140 K N 0.507 120.488 120.400 -0.698 0.000 2.401 140 K HA 0.388 4.708 4.320 -0.000 0.000 0.278 140 K C 0.297 176.648 176.600 -0.414 0.000 1.018 140 K CA 0.041 55.615 56.287 -1.188 0.000 0.981 140 K CB 0.020 32.086 32.500 -0.722 0.000 0.933 140 K HN 0.613 nan 8.250 nan 0.000 0.477 141 H N 1.589 120.315 119.070 -0.573 0.000 2.737 141 H HA 0.153 4.709 4.556 -0.000 0.000 0.358 141 H C -0.669 174.546 175.328 -0.189 0.000 1.187 141 H CA -1.189 54.686 56.048 -0.288 0.000 1.221 141 H CB 1.621 31.256 29.762 -0.212 0.000 1.799 141 H HN 0.656 nan 8.280 nan 0.000 0.568 142 D N 0.041 120.441 120.400 -0.000 0.000 2.360 142 D HA 0.012 4.652 4.640 -0.000 0.000 0.242 142 D C 0.900 177.219 176.300 0.032 0.000 1.184 142 D CA 0.143 54.143 54.000 -0.001 0.000 0.930 142 D CB 1.378 42.170 40.800 -0.014 0.000 1.161 142 D HN 0.472 nan 8.370 nan 0.000 0.447 143 T N 0.521 115.094 114.554 0.032 0.000 2.867 143 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 143 T C 1.597 176.318 174.700 0.035 0.000 1.057 143 T CA 1.269 63.394 62.100 0.040 0.000 1.136 143 T CB 0.003 68.895 68.868 0.039 0.000 0.874 143 T HN 0.507 nan 8.240 nan 0.000 0.466 144 E N 0.433 120.649 120.200 0.027 0.000 2.152 144 E HA -0.039 4.311 4.350 -0.000 0.000 0.192 144 E C 2.380 179.001 176.600 0.036 0.000 0.983 144 E CA 0.963 57.378 56.400 0.025 0.000 0.818 144 E CB -0.379 29.329 29.700 0.014 0.000 0.758 144 E HN 0.483 nan 8.360 nan 0.000 0.467 145 G N 1.547 110.374 108.800 0.045 0.000 2.404 145 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.215 145 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.215 145 G C 1.575 176.570 174.900 0.158 0.000 1.174 145 G CA 0.469 45.623 45.100 0.090 0.000 0.780 145 G HN 0.222 nan 8.290 nan 0.000 0.537 146 I N 1.561 122.192 120.570 0.102 0.000 2.202 146 I HA -0.085 4.085 4.170 -0.000 0.000 0.242 146 I C 2.232 178.359 176.117 0.016 0.000 1.091 146 I CA 1.259 62.565 61.300 0.009 0.000 1.368 146 I CB -0.731 37.257 38.000 -0.019 0.000 1.058 146 I HN 0.092 nan 8.210 nan 0.000 0.410 147 D N 0.985 121.403 120.400 0.029 0.000 2.116 147 D HA -0.204 4.436 4.640 -0.000 0.000 0.193 147 D C 1.833 178.150 176.300 0.028 0.000 0.998 147 D CA 1.311 55.326 54.000 0.024 0.000 0.836 147 D CB -0.242 40.572 40.800 0.024 0.000 0.951 147 D HN 0.338 nan 8.370 nan 0.000 0.449 148 D N -0.103 120.320 120.400 0.039 0.000 2.104 148 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 148 D C 2.203 178.532 176.300 0.047 0.000 0.994 148 D CA 0.465 54.490 54.000 0.042 0.000 0.830 148 D CB -0.379 40.450 40.800 0.049 0.000 0.959 148 D HN 0.134 nan 8.370 nan 0.000 0.452 149 L N 1.056 122.313 121.223 0.057 0.000 1.989 149 L HA -0.146 4.194 4.340 -0.000 0.000 0.211 149 L C 2.407 179.299 176.870 0.038 0.000 1.071 149 L CA 1.421 56.293 54.840 0.054 0.000 0.749 149 L CB -0.729 41.344 42.059 0.024 0.000 0.890 149 L HN 0.006 nan 8.230 nan 0.000 0.431 150 L N -0.813 120.421 121.223 0.018 0.000 2.042 150 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 150 L C 2.505 179.387 176.870 0.020 0.000 1.076 150 L CA 1.677 56.527 54.840 0.016 0.000 0.749 150 L CB -0.590 41.473 42.059 0.006 0.000 0.893 150 L HN 0.379 nan 8.230 nan 0.000 0.432 151 E N -0.215 119.996 120.200 0.019 0.000 2.152 151 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 151 E C 2.182 178.790 176.600 0.013 0.000 0.983 151 E CA 0.929 57.336 56.400 0.012 0.000 0.818 151 E CB -0.073 29.633 29.700 0.011 0.000 0.758 151 E HN 0.476 nan 8.360 nan 0.000 0.467 152 A N 0.214 123.051 122.820 0.028 0.000 2.119 152 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 152 A C 1.744 179.360 177.584 0.053 0.000 1.152 152 A CA 0.741 52.799 52.037 0.035 0.000 0.708 152 A CB -0.037 18.993 19.000 0.050 0.000 0.805 152 A HN 0.144 nan 8.150 nan 0.000 0.460 153 M N -0.105 119.531 119.600 0.059 0.000 2.484 153 M HA 0.140 4.620 4.480 -0.000 0.000 0.307 153 M C 0.970 177.308 176.300 0.063 0.000 1.149 153 M CA -0.276 55.081 55.300 0.095 0.000 0.972 153 M CB 0.136 32.794 32.600 0.096 0.000 1.400 153 M HN 0.421 nan 8.290 nan 0.000 0.508 154 R N 0.000 120.507 120.500 0.012 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 154 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535