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 3g4s_1_P DATA FIRST_RESID 1 DATA SEQUENCE TDLSAQKRLA ADVLDVGKNR VWFNPERQGD IADAITREDV RELVDEGAIQ DATA SEQUENCE AKDKKGNSRG RARERQKKRA YGHQKGAGSR KGKAGARQNS KEDWESRIRA DATA SEQUENCE QRTKLRELRD EGTLSSSQYR DLYDKAGGGE FDSVADLERY IDA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.707 174.700 0.012 0.000 1.109 1 T CA 0.000 62.102 62.100 0.004 0.000 1.349 1 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 2 D N 2.616 123.026 120.400 0.015 0.000 2.329 2 D HA 0.458 5.098 4.640 -0.000 0.000 0.232 2 D C 0.634 176.960 176.300 0.043 0.000 1.088 2 D CA -0.818 53.196 54.000 0.024 0.000 0.835 2 D CB 1.075 41.885 40.800 0.016 0.000 1.078 2 D HN 0.640 nan 8.370 nan 0.000 0.495 3 L N 2.597 123.864 121.223 0.075 0.000 2.857 3 L HA 0.076 4.416 4.340 -0.000 0.000 0.249 3 L C 2.022 178.987 176.870 0.158 0.000 1.172 3 L CA -0.120 54.812 54.840 0.153 0.000 0.980 3 L CB 0.140 42.364 42.059 0.276 0.000 1.299 3 L HN 0.285 nan 8.230 nan 0.000 0.535 4 S N 0.268 116.007 115.700 0.065 0.000 2.442 4 S HA -0.134 4.336 4.470 -0.000 0.000 0.236 4 S C 2.056 176.680 174.600 0.040 0.000 1.007 4 S CA 0.898 59.113 58.200 0.025 0.000 0.965 4 S CB -0.041 63.161 63.200 0.003 0.000 0.773 4 S HN 0.390 nan 8.310 nan 0.000 0.504 5 A N 1.494 124.348 122.820 0.058 0.000 1.898 5 A HA 0.031 4.351 4.320 -0.000 0.000 0.214 5 A C 2.263 179.896 177.584 0.083 0.000 1.183 5 A CA 1.222 53.291 52.037 0.052 0.000 0.622 5 A CB -0.717 18.307 19.000 0.039 0.000 0.824 5 A HN 0.514 nan 8.150 nan 0.000 0.444 6 Q N 0.107 119.988 119.800 0.135 0.000 2.167 6 Q HA -0.046 4.294 4.340 -0.000 0.000 0.202 6 Q C 1.926 178.125 176.000 0.332 0.000 0.970 6 Q CA 1.380 57.305 55.803 0.205 0.000 0.855 6 Q CB -0.136 28.715 28.738 0.188 0.000 0.911 6 Q HN 0.543 nan 8.270 nan 0.000 0.438 7 K N 0.123 120.665 120.400 0.236 0.000 2.211 7 K HA -0.088 4.232 4.320 -0.000 0.000 0.203 7 K C 1.994 178.610 176.600 0.026 0.000 1.050 7 K CA 0.745 57.040 56.287 0.014 0.000 0.945 7 K CB 0.032 32.411 32.500 -0.202 0.000 0.732 7 K HN 0.127 nan 8.250 nan 0.000 0.451 8 R N 0.875 121.403 120.500 0.046 0.000 2.093 8 R HA 0.007 4.347 4.340 -0.000 0.000 0.224 8 R C 2.108 178.437 176.300 0.048 0.000 1.101 8 R CA 0.600 56.719 56.100 0.032 0.000 0.979 8 R CB 0.012 30.327 30.300 0.025 0.000 0.877 8 R HN 0.075 nan 8.270 nan 0.000 0.441 9 L N 0.235 121.501 121.223 0.071 0.000 2.179 9 L HA 0.044 4.384 4.340 -0.000 0.000 0.208 9 L C 2.575 179.495 176.870 0.084 0.000 1.096 9 L CA 0.923 55.803 54.840 0.067 0.000 0.779 9 L CB -0.305 41.791 42.059 0.062 0.000 0.922 9 L HN 0.262 nan 8.230 nan 0.000 0.443 10 A N 0.066 122.965 122.820 0.133 0.000 1.968 10 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 10 A C 2.387 180.034 177.584 0.105 0.000 1.169 10 A CA 1.370 53.503 52.037 0.159 0.000 0.638 10 A CB -0.469 18.720 19.000 0.315 0.000 0.812 10 A HN 0.346 nan 8.150 nan 0.000 0.446 11 A N -0.925 121.939 122.820 0.073 0.000 2.206 11 A HA 0.062 4.382 4.320 -0.000 0.000 0.211 11 A C 1.610 179.217 177.584 0.038 0.000 1.158 11 A CA 1.652 53.716 52.037 0.045 0.000 0.761 11 A CB -0.304 18.709 19.000 0.022 0.000 0.801 11 A HN 0.495 nan 8.150 nan 0.000 0.473 12 D N -1.717 118.707 120.400 0.041 0.000 2.394 12 D HA -0.011 4.629 4.640 -0.000 0.000 0.226 12 D C 1.665 177.984 176.300 0.033 0.000 0.990 12 D CA 0.964 54.982 54.000 0.032 0.000 0.902 12 D CB 0.182 40.999 40.800 0.028 0.000 1.038 12 D HN 0.009 nan 8.370 nan 0.000 0.499 13 V N 0.298 120.236 119.914 0.041 0.000 2.548 13 V HA -0.004 4.116 4.120 -0.000 0.000 0.249 13 V C 1.875 177.994 176.094 0.040 0.000 1.055 13 V CA 1.217 63.540 62.300 0.038 0.000 1.065 13 V CB -0.156 31.692 31.823 0.040 0.000 0.681 13 V HN 0.252 nan 8.190 nan 0.000 0.462 14 L N -0.517 120.735 121.223 0.049 0.000 2.592 14 L HA 0.253 4.593 4.340 -0.000 0.000 0.227 14 L C 0.853 177.746 176.870 0.038 0.000 1.127 14 L CA 0.571 55.440 54.840 0.049 0.000 0.884 14 L CB -0.346 41.753 42.059 0.066 0.000 1.065 14 L HN 0.394 nan 8.230 nan 0.000 0.457 15 D N 0.520 120.939 120.400 0.033 0.000 2.802 15 D HA -0.185 4.455 4.640 -0.000 0.000 0.229 15 D C -0.698 175.616 176.300 0.024 0.000 1.203 15 D CA 0.370 54.385 54.000 0.025 0.000 0.712 15 D CB -0.220 40.592 40.800 0.020 0.000 0.973 15 D HN -0.045 nan 8.370 nan 0.000 0.407 16 V N 0.337 120.266 119.914 0.026 0.000 3.188 16 V HA 0.776 4.896 4.120 -0.000 0.000 0.305 16 V C 1.079 177.185 176.094 0.019 0.000 1.232 16 V CA -0.368 61.947 62.300 0.024 0.000 1.043 16 V CB 2.113 33.955 31.823 0.031 0.000 1.068 16 V HN 0.377 nan 8.190 nan 0.000 0.439 17 G N 1.213 110.021 108.800 0.013 0.000 2.559 17 G HA2 0.138 4.098 3.960 -0.000 0.000 0.235 17 G HA3 0.138 4.098 3.960 -0.000 0.000 0.235 17 G C 0.530 175.430 174.900 -0.000 0.000 1.266 17 G CA 0.017 45.121 45.100 0.006 0.000 0.847 17 G HN 0.873 nan 8.290 nan 0.000 0.583 18 K N 0.813 121.207 120.400 -0.010 0.000 2.211 18 K HA -0.058 4.262 4.320 -0.000 0.000 0.203 18 K C 1.817 178.389 176.600 -0.047 0.000 1.050 18 K CA 0.937 57.207 56.287 -0.029 0.000 0.945 18 K CB 0.085 32.567 32.500 -0.029 0.000 0.732 18 K HN 0.402 nan 8.250 nan 0.000 0.451 19 N N 0.637 119.320 118.700 -0.029 0.000 2.467 19 N HA -0.010 4.730 4.740 -0.000 0.000 0.184 19 N C 1.107 176.608 175.510 -0.014 0.000 1.106 19 N CA 0.498 53.530 53.050 -0.029 0.000 0.892 19 N CB 0.334 38.811 38.487 -0.017 0.000 0.969 19 N HN 0.194 nan 8.380 nan 0.000 0.454 20 R N 0.500 120.998 120.500 -0.003 0.000 2.265 20 R HA 0.090 4.430 4.340 -0.000 0.000 0.194 20 R C 0.577 176.908 176.300 0.051 0.000 0.931 20 R CA -0.028 56.085 56.100 0.023 0.000 1.032 20 R CB 0.439 30.753 30.300 0.024 0.000 0.980 20 R HN -0.005 nan 8.270 nan 0.000 0.497 21 V N -1.099 118.826 119.914 0.019 0.000 2.637 21 V HA 0.169 4.289 4.120 -0.000 0.000 0.296 21 V C -0.622 175.518 176.094 0.077 0.000 1.046 21 V CA -0.847 61.484 62.300 0.052 0.000 1.066 21 V CB 0.643 32.457 31.823 -0.014 0.000 0.968 21 V HN 0.202 nan 8.190 nan 0.000 0.483 22 W N 6.013 127.339 121.300 0.043 0.000 2.532 22 W HA 0.757 5.417 4.660 -0.000 0.000 0.321 22 W C -1.554 175.181 176.519 0.360 0.000 1.037 22 W CA -1.272 56.129 57.345 0.094 0.000 1.220 22 W CB 1.643 31.149 29.460 0.078 0.000 1.361 22 W HN 0.516 nan 8.180 nan 0.000 0.468 23 F N 4.995 124.565 119.950 -0.632 0.000 2.469 23 F HA 0.238 4.765 4.527 -0.000 0.000 0.332 23 F C 0.430 175.442 175.800 -1.314 0.000 1.103 23 F CA -1.807 55.771 58.000 -0.704 0.000 0.979 23 F CB 1.218 40.001 39.000 -0.362 0.000 1.137 23 F HN 0.287 nan 8.300 nan 0.000 0.463 24 N N 4.691 122.787 118.700 -1.007 0.000 2.431 24 N HA 0.153 4.893 4.740 -0.000 0.000 0.265 24 N C -1.928 173.353 175.510 -0.383 0.000 1.184 24 N CA -1.642 50.888 53.050 -0.868 0.000 0.943 24 N CB 1.156 39.386 38.487 -0.429 0.000 1.080 24 N HN 0.170 nan 8.380 nan 0.000 0.477 25 P HA -0.088 nan 4.420 nan 0.000 0.223 25 P C 0.134 177.394 177.300 -0.067 0.000 1.144 25 P CA 1.230 64.265 63.100 -0.108 0.000 0.783 25 P CB 0.351 32.030 31.700 -0.035 0.000 0.771 26 E N -1.218 118.944 120.200 -0.063 0.000 2.400 26 E HA 0.086 4.436 4.350 -0.000 0.000 0.195 26 E C 1.373 177.940 176.600 -0.055 0.000 1.012 26 E CA 0.166 56.545 56.400 -0.036 0.000 0.875 26 E CB 0.093 29.792 29.700 -0.003 0.000 0.859 26 E HN 0.222 nan 8.360 nan 0.000 0.498 27 R N 0.835 121.278 120.500 -0.095 0.000 2.515 27 R HA 0.145 4.485 4.340 -0.000 0.000 0.294 27 R C 1.343 177.566 176.300 -0.127 0.000 1.021 27 R CA -0.058 55.978 56.100 -0.107 0.000 1.081 27 R CB 0.282 30.508 30.300 -0.124 0.000 1.263 27 R HN 0.209 nan 8.270 nan 0.000 0.557 28 Q N -0.044 119.693 119.800 -0.105 0.000 2.112 28 Q HA -0.163 4.177 4.340 -0.000 0.000 0.206 28 Q C 2.036 177.988 176.000 -0.079 0.000 0.987 28 Q CA 1.879 57.629 55.803 -0.089 0.000 0.858 28 Q CB -0.170 28.538 28.738 -0.049 0.000 0.905 28 Q HN 0.449 nan 8.270 nan 0.000 0.420 29 G N 0.807 109.569 108.800 -0.063 0.000 2.443 29 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 29 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 29 G C 0.911 175.773 174.900 -0.063 0.000 1.131 29 G CA 0.841 45.910 45.100 -0.052 0.000 0.775 29 G HN 0.250 nan 8.290 nan 0.000 0.547 30 D N 0.113 120.465 120.400 -0.080 0.000 2.323 30 D HA 0.072 4.712 4.640 -0.000 0.000 0.209 30 D C 2.294 178.521 176.300 -0.122 0.000 0.973 30 D CA 0.186 54.134 54.000 -0.086 0.000 0.874 30 D CB 0.337 41.089 40.800 -0.080 0.000 0.930 30 D HN 0.394 nan 8.370 nan 0.000 0.521 31 I N 0.680 121.152 120.570 -0.163 0.000 3.228 31 I HA -0.005 4.165 4.170 -0.000 0.000 0.279 31 I C 2.346 178.373 176.117 -0.150 0.000 1.221 31 I CA 0.163 61.320 61.300 -0.238 0.000 1.458 31 I CB 0.114 37.864 38.000 -0.417 0.000 1.105 31 I HN -0.145 nan 8.210 nan 0.000 0.445 32 A N 0.517 123.280 122.820 -0.095 0.000 1.968 32 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 32 A C 1.681 179.238 177.584 -0.045 0.000 1.169 32 A CA 1.476 53.481 52.037 -0.052 0.000 0.638 32 A CB -0.314 18.663 19.000 -0.037 0.000 0.812 32 A HN 0.282 nan 8.150 nan 0.000 0.446 33 D N 0.226 120.594 120.400 -0.053 0.000 2.349 33 D HA 0.205 4.845 4.640 -0.000 0.000 0.224 33 D C 0.676 176.950 176.300 -0.044 0.000 1.029 33 D CA 0.751 54.726 54.000 -0.041 0.000 0.879 33 D CB -0.106 40.671 40.800 -0.039 0.000 0.906 33 D HN 0.362 nan 8.370 nan 0.000 0.528 34 A N 1.388 124.172 122.820 -0.059 0.000 2.666 34 A HA 0.153 4.473 4.320 -0.000 0.000 0.301 34 A C 1.240 178.804 177.584 -0.034 0.000 1.470 34 A CA -0.229 51.773 52.037 -0.058 0.000 1.159 34 A CB -0.316 18.627 19.000 -0.095 0.000 1.116 34 A HN -0.024 nan 8.150 nan 0.000 0.548 35 I N 1.526 122.082 120.570 -0.023 0.000 2.364 35 I HA -0.028 4.142 4.170 -0.000 0.000 0.241 35 I C 1.917 178.030 176.117 -0.006 0.000 1.082 35 I CA 1.746 63.039 61.300 -0.012 0.000 1.401 35 I CB -1.313 36.681 38.000 -0.010 0.000 1.126 35 I HN 0.652 nan 8.210 nan 0.000 0.429 36 T N -0.956 113.593 114.554 -0.008 0.000 2.816 36 T HA 0.221 4.571 4.350 -0.000 0.000 0.282 36 T C 1.278 175.977 174.700 -0.002 0.000 0.993 36 T CA -0.411 61.687 62.100 -0.003 0.000 0.994 36 T CB 1.466 70.332 68.868 -0.004 0.000 1.025 36 T HN 0.090 nan 8.240 nan 0.000 0.529 37 R N -0.094 120.408 120.500 0.004 0.000 2.115 37 R HA -0.055 4.285 4.340 -0.000 0.000 0.230 37 R C 2.301 178.604 176.300 0.004 0.000 1.111 37 R CA 1.365 57.470 56.100 0.008 0.000 0.976 37 R CB -0.276 30.031 30.300 0.011 0.000 0.870 37 R HN 0.735 nan 8.270 nan 0.000 0.445 38 E N 0.780 120.980 120.200 0.000 0.000 2.208 38 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 38 E C 1.119 177.714 176.600 -0.009 0.000 0.988 38 E CA 1.158 57.557 56.400 -0.002 0.000 0.828 38 E CB -0.012 29.687 29.700 -0.002 0.000 0.763 38 E HN 0.146 nan 8.360 nan 0.000 0.478 39 D N -0.884 119.508 120.400 -0.014 0.000 2.178 39 D HA -0.098 4.542 4.640 -0.000 0.000 0.202 39 D C 1.781 178.059 176.300 -0.036 0.000 0.974 39 D CA 0.829 54.814 54.000 -0.026 0.000 0.841 39 D CB 0.077 40.859 40.800 -0.030 0.000 0.953 39 D HN 0.111 nan 8.370 nan 0.000 0.478 40 V N 0.677 120.574 119.914 -0.027 0.000 2.488 40 V HA -0.117 4.003 4.120 -0.000 0.000 0.246 40 V C 2.402 178.489 176.094 -0.012 0.000 1.046 40 V CA 1.133 63.416 62.300 -0.028 0.000 1.053 40 V CB -0.284 31.539 31.823 -0.000 0.000 0.679 40 V HN 0.104 nan 8.190 nan 0.000 0.458 41 R N -0.033 120.466 120.500 -0.001 0.000 2.096 41 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 41 R C 2.397 178.698 176.300 0.002 0.000 1.127 41 R CA 1.630 57.734 56.100 0.007 0.000 0.968 41 R CB -0.251 30.054 30.300 0.008 0.000 0.861 41 R HN 0.605 nan 8.270 nan 0.000 0.440 42 E N 1.023 121.218 120.200 -0.008 0.000 2.072 42 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 42 E C 1.761 178.352 176.600 -0.014 0.000 0.985 42 E CA 0.796 57.191 56.400 -0.010 0.000 0.801 42 E CB 0.084 29.775 29.700 -0.015 0.000 0.750 42 E HN 0.292 nan 8.360 nan 0.000 0.452 43 L N 0.573 121.777 121.223 -0.031 0.000 2.551 43 L HA -0.066 4.274 4.340 -0.000 0.000 0.228 43 L C 2.081 178.940 176.870 -0.018 0.000 1.153 43 L CA -0.077 54.734 54.840 -0.048 0.000 0.851 43 L CB 0.145 42.139 42.059 -0.107 0.000 0.959 43 L HN 0.080 nan 8.230 nan 0.000 0.451 44 V N -0.845 119.074 119.914 0.008 0.000 2.426 44 V HA -0.162 3.958 4.120 -0.000 0.000 0.242 44 V C 1.906 178.026 176.094 0.044 0.000 1.036 44 V CA 1.402 63.727 62.300 0.042 0.000 1.044 44 V CB -0.185 31.666 31.823 0.047 0.000 0.688 44 V HN 0.383 nan 8.190 nan 0.000 0.462 45 D N 0.006 120.422 120.400 0.027 0.000 2.264 45 D HA -0.145 4.495 4.640 -0.000 0.000 0.208 45 D C 1.953 178.268 176.300 0.025 0.000 0.966 45 D CA 0.923 54.937 54.000 0.024 0.000 0.864 45 D CB 0.088 40.897 40.800 0.015 0.000 0.933 45 D HN 0.560 nan 8.370 nan 0.000 0.499 46 E N -0.331 119.882 120.200 0.023 0.000 2.358 46 E HA 0.051 4.401 4.350 -0.000 0.000 0.195 46 E C 1.393 178.022 176.600 0.049 0.000 1.010 46 E CA 0.410 56.825 56.400 0.023 0.000 0.856 46 E CB 0.375 30.079 29.700 0.006 0.000 0.795 46 E HN 0.289 nan 8.360 nan 0.000 0.504 47 G N 0.668 109.511 108.800 0.071 0.000 2.176 47 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.253 47 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.253 47 G C 1.095 176.126 174.900 0.219 0.000 0.979 47 G CA 0.432 45.606 45.100 0.123 0.000 0.641 47 G HN 0.420 nan 8.290 nan 0.000 0.530 48 A N -0.443 122.457 122.820 0.133 0.000 1.930 48 A HA 0.485 4.805 4.320 -0.000 0.000 0.217 48 A C 1.213 178.841 177.584 0.074 0.000 1.175 48 A CA 1.387 53.468 52.037 0.073 0.000 0.627 48 A CB -0.029 18.931 19.000 -0.066 0.000 0.815 48 A HN 0.833 nan 8.150 nan 0.000 0.443 49 I N 0.424 121.060 120.570 0.111 0.000 2.359 49 I HA 0.269 4.439 4.170 -0.000 0.000 0.284 49 I C -0.425 175.869 176.117 0.295 0.000 1.018 49 I CA -0.163 61.254 61.300 0.195 0.000 1.173 49 I CB 1.318 39.354 38.000 0.060 0.000 1.326 49 I HN 0.336 nan 8.210 nan 0.000 0.462 50 Q N 3.821 123.900 119.800 0.464 0.000 2.495 50 Q HA 0.852 5.192 4.340 -0.000 0.000 0.283 50 Q C -0.863 175.298 176.000 0.270 0.000 1.097 50 Q CA -0.997 54.990 55.803 0.307 0.000 0.836 50 Q CB 2.888 31.762 28.738 0.227 0.000 1.426 50 Q HN 0.731 nan 8.270 nan 0.000 0.459 51 A N 1.107 124.014 122.820 0.145 0.000 2.343 51 A HA 0.541 4.861 4.320 -0.000 0.000 0.316 51 A C -1.071 176.543 177.584 0.050 0.000 1.104 51 A CA -0.569 51.533 52.037 0.108 0.000 0.768 51 A CB 1.147 20.194 19.000 0.078 0.000 1.213 51 A HN 0.578 nan 8.150 nan 0.000 0.456 52 K N 1.220 121.647 120.400 0.045 0.000 2.168 52 K HA 0.230 4.550 4.320 -0.000 0.000 0.258 52 K C -0.560 176.040 176.600 -0.001 0.000 1.010 52 K CA -0.233 56.054 56.287 0.001 0.000 0.929 52 K CB 0.481 32.988 32.500 0.011 0.000 0.998 52 K HN 0.737 nan 8.250 nan 0.000 0.479 53 D N 2.104 122.495 120.400 -0.015 0.000 2.264 53 D HA 0.059 4.699 4.640 -0.000 0.000 0.249 53 D C -0.560 175.737 176.300 -0.006 0.000 1.070 53 D CA -0.175 53.819 54.000 -0.010 0.000 0.912 53 D CB 1.069 41.859 40.800 -0.018 0.000 1.193 53 D HN 0.417 nan 8.370 nan 0.000 0.427 54 K N 1.177 121.576 120.400 -0.002 0.000 2.276 54 K HA 0.222 4.542 4.320 -0.000 0.000 0.283 54 K C 0.205 176.803 176.600 -0.003 0.000 1.044 54 K CA -0.593 55.694 56.287 -0.001 0.000 0.944 54 K CB 1.755 34.256 32.500 0.001 0.000 1.012 54 K HN 0.179 nan 8.250 nan 0.000 0.472 55 K N 1.524 121.923 120.400 -0.003 0.000 2.138 55 K HA 0.250 4.570 4.320 -0.000 0.000 0.251 55 K C -0.402 176.196 176.600 -0.002 0.000 1.015 55 K CA -0.395 55.889 56.287 -0.004 0.000 0.917 55 K CB 0.877 33.375 32.500 -0.003 0.000 1.021 55 K HN 0.890 nan 8.250 nan 0.000 0.485 56 G N 1.667 110.465 108.800 -0.003 0.000 2.638 56 G HA2 0.209 4.169 3.960 -0.000 0.000 0.302 56 G HA3 0.209 4.169 3.960 -0.000 0.000 0.302 56 G C -1.424 173.475 174.900 -0.001 0.000 1.365 56 G CA -0.816 44.283 45.100 -0.002 0.000 0.987 56 G HN 0.623 nan 8.290 nan 0.000 0.495 57 N N 0.972 119.672 118.700 -0.000 0.000 2.427 57 N HA 0.211 4.951 4.740 -0.000 0.000 0.269 57 N C 0.408 175.918 175.510 0.000 0.000 1.235 57 N CA 0.169 53.219 53.050 0.000 0.000 0.934 57 N CB 0.853 39.341 38.487 0.001 0.000 1.121 57 N HN 0.310 nan 8.380 nan 0.000 0.480 58 S N 2.698 118.398 115.700 -0.001 0.000 2.519 58 S HA 0.007 4.477 4.470 -0.000 0.000 0.310 58 S C 1.298 175.899 174.600 0.000 0.000 1.201 58 S CA -0.169 58.031 58.200 -0.001 0.000 1.179 58 S CB 0.077 63.276 63.200 -0.002 0.000 1.104 58 S HN 0.420 nan 8.310 nan 0.000 0.527 59 R N 2.285 122.785 120.500 0.001 0.000 2.346 59 R HA -0.023 4.317 4.340 -0.000 0.000 0.199 59 R C 2.231 178.532 176.300 0.001 0.000 1.015 59 R CA 0.318 56.419 56.100 0.002 0.000 1.058 59 R CB -0.441 29.860 30.300 0.002 0.000 0.921 59 R HN 0.745 nan 8.270 nan 0.000 0.475 60 G N 1.365 110.165 108.800 0.000 0.000 2.476 60 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.218 60 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.218 60 G C 1.485 176.386 174.900 0.001 0.000 1.164 60 G CA 0.487 45.587 45.100 -0.000 0.000 0.768 60 G HN 0.295 nan 8.290 nan 0.000 0.560 61 R N 0.279 120.781 120.500 0.002 0.000 2.153 61 R HA 0.249 4.589 4.340 -0.000 0.000 0.218 61 R C 2.926 179.230 176.300 0.007 0.000 1.072 61 R CA 0.789 56.891 56.100 0.004 0.000 0.990 61 R CB -0.163 30.140 30.300 0.005 0.000 0.889 61 R HN 0.360 nan 8.270 nan 0.000 0.452 62 A N 1.096 123.920 122.820 0.006 0.000 1.897 62 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 62 A C 1.985 179.574 177.584 0.008 0.000 1.181 62 A CA 1.005 53.047 52.037 0.008 0.000 0.620 62 A CB -0.232 18.772 19.000 0.007 0.000 0.821 62 A HN 0.165 nan 8.150 nan 0.000 0.443 63 R N -0.220 120.283 120.500 0.005 0.000 2.081 63 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 63 R C 1.893 178.195 176.300 0.005 0.000 1.131 63 R CA 1.564 57.667 56.100 0.004 0.000 0.960 63 R CB -0.277 30.024 30.300 0.001 0.000 0.856 63 R HN 0.642 nan 8.270 nan 0.000 0.436 64 E N -0.199 120.003 120.200 0.004 0.000 2.418 64 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 64 E C 1.856 178.464 176.600 0.013 0.000 1.026 64 E CA 0.426 56.829 56.400 0.004 0.000 0.862 64 E CB 0.133 29.834 29.700 0.003 0.000 0.799 64 E HN 0.196 nan 8.360 nan 0.000 0.518 65 R N 0.308 120.818 120.500 0.017 0.000 2.237 65 R HA 0.032 4.372 4.340 -0.000 0.000 0.195 65 R C 1.867 178.184 176.300 0.029 0.000 0.956 65 R CA 0.327 56.443 56.100 0.026 0.000 1.029 65 R CB 0.335 30.649 30.300 0.023 0.000 0.972 65 R HN 0.124 nan 8.270 nan 0.000 0.493 66 Q N -0.044 119.768 119.800 0.021 0.000 2.172 66 Q HA -0.091 4.249 4.340 -0.000 0.000 0.200 66 Q C 1.694 177.708 176.000 0.023 0.000 0.964 66 Q CA 1.122 56.937 55.803 0.020 0.000 0.855 66 Q CB 0.234 28.980 28.738 0.014 0.000 0.918 66 Q HN 0.166 nan 8.270 nan 0.000 0.444 67 K N 0.951 121.361 120.400 0.017 0.000 1.985 67 K HA -0.135 4.185 4.320 -0.000 0.000 0.210 67 K C 1.928 178.546 176.600 0.029 0.000 1.047 67 K CA 1.235 57.529 56.287 0.010 0.000 0.932 67 K CB 0.092 32.585 32.500 -0.011 0.000 0.716 67 K HN 0.048 nan 8.250 nan 0.000 0.439 68 K N 0.222 120.649 120.400 0.044 0.000 2.147 68 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 68 K C 2.110 178.772 176.600 0.104 0.000 1.049 68 K CA 1.014 57.357 56.287 0.092 0.000 0.936 68 K CB -0.048 32.528 32.500 0.126 0.000 0.722 68 K HN 0.099 nan 8.250 nan 0.000 0.446 69 R N 0.214 120.759 120.500 0.074 0.000 2.193 69 R HA 0.057 4.397 4.340 -0.000 0.000 0.213 69 R C 2.079 178.401 176.300 0.037 0.000 1.055 69 R CA 0.744 56.879 56.100 0.059 0.000 0.995 69 R CB 0.017 30.345 30.300 0.046 0.000 0.893 69 R HN 0.145 nan 8.270 nan 0.000 0.459 70 A N -0.304 122.541 122.820 0.042 0.000 2.123 70 A HA -0.119 4.201 4.320 -0.000 0.000 0.214 70 A C 1.541 179.151 177.584 0.043 0.000 1.152 70 A CA 0.521 52.579 52.037 0.034 0.000 0.728 70 A CB -0.205 18.817 19.000 0.036 0.000 0.814 70 A HN 0.355 nan 8.150 nan 0.000 0.464 71 Y N -0.291 119.934 120.300 -0.125 0.000 2.523 71 Y HA 0.319 4.869 4.550 -0.000 0.000 0.279 71 Y C 1.562 177.298 175.900 -0.274 0.000 1.139 71 Y CA 0.559 58.531 58.100 -0.214 0.000 1.296 71 Y CB 0.242 38.522 38.460 -0.300 0.000 1.045 71 Y HN 0.420 nan 8.280 nan 0.000 0.538 72 G N -0.830 107.865 108.800 -0.176 0.000 2.184 72 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.206 72 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.206 72 G C -0.134 174.808 174.900 0.071 0.000 0.995 72 G CA 0.046 45.072 45.100 -0.123 0.000 0.651 72 G HN 0.389 nan 8.290 nan 0.000 0.511 73 H N -0.115 118.994 119.070 0.065 0.000 2.495 73 H HA 0.621 5.177 4.556 -0.000 0.000 0.350 73 H C 1.479 176.836 175.328 0.049 0.000 1.202 73 H CA 0.436 56.526 56.048 0.070 0.000 1.322 73 H CB 0.663 30.498 29.762 0.123 0.000 1.544 73 H HN 0.359 nan 8.280 nan 0.000 0.565 74 Q N -0.820 119.083 119.800 0.171 0.000 2.253 74 Q HA -0.238 4.102 4.340 -0.000 0.000 0.186 74 Q C -0.136 175.901 176.000 0.062 0.000 0.624 74 Q CA 1.522 57.379 55.803 0.089 0.000 1.417 74 Q CB -0.831 27.957 28.738 0.083 0.000 1.543 74 Q HN 0.562 nan 8.270 nan 0.000 0.809 75 K N 1.257 121.697 120.400 0.067 0.000 3.173 75 K HA 0.288 4.608 4.320 -0.000 0.000 0.255 75 K C 0.588 177.209 176.600 0.034 0.000 1.235 75 K CA 0.298 56.611 56.287 0.044 0.000 1.250 75 K CB 0.513 33.037 32.500 0.039 0.000 1.382 75 K HN 0.222 nan 8.250 nan 0.000 0.421 76 G N -0.028 108.790 108.800 0.029 0.000 2.537 76 G HA2 0.260 4.220 3.960 -0.000 0.000 0.273 76 G HA3 0.260 4.220 3.960 -0.000 0.000 0.273 76 G C 0.745 175.653 174.900 0.014 0.000 1.189 76 G CA -0.596 44.516 45.100 0.019 0.000 0.881 76 G HN 0.328 nan 8.290 nan 0.000 0.535 77 A N -0.123 122.703 122.820 0.010 0.000 2.276 77 A HA 0.283 4.603 4.320 -0.000 0.000 0.205 77 A C 1.785 179.373 177.584 0.006 0.000 1.234 77 A CA 1.308 53.349 52.037 0.007 0.000 0.797 77 A CB -0.302 18.701 19.000 0.005 0.000 0.769 77 A HN 1.139 nan 8.150 nan 0.000 0.491 78 G N -2.582 106.223 108.800 0.007 0.000 3.596 78 G HA2 0.344 4.304 3.960 -0.000 0.000 0.274 78 G HA3 0.344 4.304 3.960 -0.000 0.000 0.274 78 G C 0.554 175.458 174.900 0.008 0.000 1.007 78 G CA 0.673 45.777 45.100 0.006 0.000 0.825 78 G HN 0.324 nan 8.290 nan 0.000 0.508 79 S N -0.254 115.452 115.700 0.011 0.000 2.733 79 S HA 0.273 4.743 4.470 -0.000 0.000 0.247 79 S C 0.669 175.276 174.600 0.012 0.000 1.043 79 S CA -0.507 57.700 58.200 0.013 0.000 1.066 79 S CB 0.692 63.902 63.200 0.017 0.000 1.045 79 S HN 0.284 nan 8.310 nan 0.000 0.586 80 R N 1.058 121.565 120.500 0.011 0.000 2.265 80 R HA 0.449 4.789 4.340 -0.000 0.000 0.319 80 R C 0.366 176.670 176.300 0.007 0.000 1.006 80 R CA -0.324 55.782 56.100 0.010 0.000 0.880 80 R CB 1.030 31.335 30.300 0.009 0.000 1.077 80 R HN -0.098 nan 8.270 nan 0.000 0.454 81 K N 1.296 121.700 120.400 0.007 0.000 2.325 81 K HA 0.173 4.493 4.320 -0.000 0.000 0.203 81 K C 0.753 177.356 176.600 0.005 0.000 1.128 81 K CA 0.583 56.873 56.287 0.006 0.000 0.931 81 K CB 0.293 32.797 32.500 0.006 0.000 1.125 81 K HN 0.694 nan 8.250 nan 0.000 0.487 82 G N 0.965 109.768 108.800 0.005 0.000 2.539 82 G HA2 0.195 4.155 3.960 -0.000 0.000 0.258 82 G HA3 0.195 4.155 3.960 -0.000 0.000 0.258 82 G C -0.651 174.251 174.900 0.004 0.000 1.202 82 G CA -0.321 44.782 45.100 0.004 0.000 0.851 82 G HN 0.136 nan 8.290 nan 0.000 0.556 83 K N 0.033 120.435 120.400 0.003 0.000 2.188 83 K HA 0.369 4.689 4.320 -0.000 0.000 0.246 83 K C 1.725 178.327 176.600 0.003 0.000 1.026 83 K CA 0.455 56.743 56.287 0.002 0.000 0.871 83 K CB 0.498 32.998 32.500 0.000 0.000 1.042 83 K HN 0.397 nan 8.250 nan 0.000 0.509 84 A N 1.252 124.074 122.820 0.003 0.000 1.883 84 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 84 A C 1.953 179.540 177.584 0.005 0.000 1.186 84 A CA 2.092 54.131 52.037 0.004 0.000 0.624 84 A CB -1.310 17.692 19.000 0.003 0.000 0.822 84 A HN 0.872 nan 8.150 nan 0.000 0.444 85 G N -1.557 107.244 108.800 0.003 0.000 2.776 85 G HA2 0.220 4.180 3.960 -0.000 0.000 0.209 85 G HA3 0.220 4.180 3.960 -0.000 0.000 0.209 85 G C 1.211 176.114 174.900 0.005 0.000 1.145 85 G CA 1.093 46.195 45.100 0.003 0.000 0.791 85 G HN 0.781 nan 8.290 nan 0.000 0.530 86 A N 0.353 123.176 122.820 0.005 0.000 2.014 86 A HA 0.299 4.619 4.320 -0.000 0.000 0.210 86 A C 2.318 179.906 177.584 0.007 0.000 1.188 86 A CA 0.369 52.409 52.037 0.005 0.000 0.731 86 A CB 0.017 19.019 19.000 0.004 0.000 0.858 86 A HN 0.271 nan 8.150 nan 0.000 0.464 87 R N -0.961 119.544 120.500 0.008 0.000 2.119 87 R HA 0.068 4.408 4.340 -0.000 0.000 0.222 87 R C 0.705 177.012 176.300 0.011 0.000 1.088 87 R CA 1.010 57.115 56.100 0.009 0.000 0.984 87 R CB 0.108 30.413 30.300 0.009 0.000 0.884 87 R HN 0.573 nan 8.270 nan 0.000 0.447 88 Q N 0.581 120.389 119.800 0.012 0.000 2.268 88 Q HA 0.149 4.489 4.340 -0.000 0.000 0.266 88 Q C -1.572 174.438 176.000 0.018 0.000 1.006 88 Q CA -0.478 55.334 55.803 0.015 0.000 0.824 88 Q CB 1.675 30.422 28.738 0.016 0.000 1.306 88 Q HN 0.062 nan 8.270 nan 0.000 0.424 89 N N 1.572 120.285 118.700 0.021 0.000 2.497 89 N HA -0.002 4.738 4.740 -0.000 0.000 0.271 89 N C 0.918 176.449 175.510 0.035 0.000 1.142 89 N CA 0.606 53.670 53.050 0.023 0.000 0.965 89 N CB 1.174 39.675 38.487 0.024 0.000 1.077 89 N HN 0.796 nan 8.380 nan 0.000 0.462 90 S N 4.237 119.953 115.700 0.028 0.000 2.356 90 S HA -0.128 4.342 4.470 -0.000 0.000 0.223 90 S C 1.691 176.330 174.600 0.065 0.000 1.032 90 S CA 0.727 58.948 58.200 0.035 0.000 1.005 90 S CB -0.130 63.072 63.200 0.003 0.000 0.867 90 S HN 0.590 nan 8.310 nan 0.000 0.449 91 K N 1.114 121.543 120.400 0.047 0.000 2.097 91 K HA -0.008 4.312 4.320 -0.000 0.000 0.205 91 K C 2.194 178.882 176.600 0.146 0.000 1.050 91 K CA 1.448 57.781 56.287 0.076 0.000 0.938 91 K CB -0.315 32.204 32.500 0.032 0.000 0.718 91 K HN 0.605 nan 8.250 nan 0.000 0.442 92 E N 0.170 120.428 120.200 0.096 0.000 2.150 92 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 92 E C 1.480 178.134 176.600 0.090 0.000 0.985 92 E CA 1.017 57.467 56.400 0.084 0.000 0.814 92 E CB 0.020 29.750 29.700 0.051 0.000 0.752 92 E HN 0.250 nan 8.360 nan 0.000 0.466 93 D N -0.049 120.412 120.400 0.102 0.000 2.183 93 D HA -0.151 4.489 4.640 -0.000 0.000 0.203 93 D C 1.430 177.812 176.300 0.137 0.000 0.969 93 D CA 0.677 54.733 54.000 0.093 0.000 0.842 93 D CB -0.062 40.788 40.800 0.084 0.000 0.957 93 D HN 0.297 nan 8.370 nan 0.000 0.484 94 W N 1.493 122.784 121.300 -0.015 0.000 2.407 94 W HA -0.097 4.563 4.660 -0.000 0.000 0.305 94 W C 1.525 178.032 176.519 -0.019 0.000 1.196 94 W CA 0.986 58.318 57.345 -0.021 0.000 1.311 94 W CB -0.198 29.247 29.460 -0.026 0.000 1.135 94 W HN -0.021 nan 8.180 nan 0.000 0.514 95 E N 0.390 120.651 120.200 0.100 0.000 2.130 95 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 95 E C 2.364 178.899 176.600 -0.109 0.000 0.998 95 E CA 1.973 58.353 56.400 -0.035 0.000 0.806 95 E CB -0.438 29.303 29.700 0.069 0.000 0.738 95 E HN 0.115 nan 8.360 nan 0.000 0.459 96 S N 0.315 115.981 115.700 -0.056 0.000 2.345 96 S HA -0.137 4.333 4.470 -0.000 0.000 0.220 96 S C 1.958 176.495 174.600 -0.105 0.000 1.031 96 S CA 1.030 59.195 58.200 -0.057 0.000 0.996 96 S CB 0.022 63.211 63.200 -0.018 0.000 0.882 96 S HN 0.129 nan 8.310 nan 0.000 0.445 97 R N 0.135 120.559 120.500 -0.126 0.000 2.073 97 R HA 0.044 4.384 4.340 -0.000 0.000 0.234 97 R C 2.272 178.409 176.300 -0.272 0.000 1.134 97 R CA 1.477 57.483 56.100 -0.157 0.000 0.952 97 R CB -0.396 29.841 30.300 -0.105 0.000 0.850 97 R HN 0.384 nan 8.270 nan 0.000 0.433 98 I N 0.865 121.129 120.570 -0.509 0.000 2.439 98 I HA -0.185 3.985 4.170 -0.000 0.000 0.251 98 I C 2.054 177.947 176.117 -0.374 0.000 1.139 98 I CA 1.308 62.227 61.300 -0.635 0.000 1.438 98 I CB -0.370 36.845 38.000 -1.308 0.000 1.085 98 I HN 0.162 nan 8.210 nan 0.000 0.427 99 R N 0.190 120.526 120.500 -0.274 0.000 2.115 99 R HA -0.053 4.287 4.340 -0.000 0.000 0.226 99 R C 2.262 178.503 176.300 -0.098 0.000 1.100 99 R CA 1.235 57.247 56.100 -0.146 0.000 0.980 99 R CB -0.209 30.032 30.300 -0.097 0.000 0.875 99 R HN 0.317 nan 8.270 nan 0.000 0.445 100 A N 0.844 123.599 122.820 -0.108 0.000 1.972 100 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 100 A C 1.843 179.389 177.584 -0.063 0.000 1.169 100 A CA 1.227 53.221 52.037 -0.071 0.000 0.635 100 A CB -0.191 18.768 19.000 -0.069 0.000 0.810 100 A HN 0.332 nan 8.150 nan 0.000 0.446 101 Q N -1.340 118.403 119.800 -0.093 0.000 2.398 101 Q HA 0.090 4.430 4.340 -0.000 0.000 0.204 101 Q C 1.816 177.797 176.000 -0.032 0.000 0.932 101 Q CA 0.443 56.202 55.803 -0.073 0.000 0.916 101 Q CB 0.170 28.854 28.738 -0.090 0.000 1.024 101 Q HN 0.589 nan 8.270 nan 0.000 0.504 102 R N -0.750 119.729 120.500 -0.035 0.000 2.300 102 R HA 0.094 4.434 4.340 -0.000 0.000 0.199 102 R C 1.195 177.560 176.300 0.109 0.000 0.920 102 R CA 0.715 56.857 56.100 0.070 0.000 1.046 102 R CB 0.529 30.853 30.300 0.040 0.000 0.984 102 R HN 0.066 nan 8.270 nan 0.000 0.493 103 T N 0.074 114.656 114.554 0.047 0.000 3.037 103 T HA 0.035 4.385 4.350 -0.000 0.000 0.252 103 T C 1.447 176.174 174.700 0.045 0.000 1.073 103 T CA 0.557 62.683 62.100 0.043 0.000 1.091 103 T CB 0.268 69.143 68.868 0.012 0.000 0.935 103 T HN -0.023 nan 8.240 nan 0.000 0.488 104 K N 1.837 122.260 120.400 0.039 0.000 2.005 104 K HA 0.244 4.564 4.320 -0.000 0.000 0.206 104 K C 1.893 178.537 176.600 0.074 0.000 1.044 104 K CA 0.932 57.237 56.287 0.031 0.000 0.942 104 K CB -0.665 31.833 32.500 -0.003 0.000 0.727 104 K HN 0.185 nan 8.250 nan 0.000 0.439 105 L N 0.737 122.038 121.223 0.129 0.000 2.349 105 L HA -0.101 4.239 4.340 -0.000 0.000 0.220 105 L C 2.599 179.669 176.870 0.332 0.000 1.130 105 L CA 1.046 56.036 54.840 0.250 0.000 0.791 105 L CB -0.369 41.863 42.059 0.287 0.000 0.918 105 L HN 0.229 nan 8.230 nan 0.000 0.444 106 R N 0.730 121.372 120.500 0.236 0.000 2.062 106 R HA -0.119 4.221 4.340 -0.000 0.000 0.226 106 R C 1.941 178.241 176.300 -0.001 0.000 1.125 106 R CA 1.145 57.303 56.100 0.096 0.000 0.966 106 R CB 0.021 30.380 30.300 0.099 0.000 0.861 106 R HN 0.371 nan 8.270 nan 0.000 0.433 107 E N 0.297 120.511 120.200 0.024 0.000 2.409 107 E HA -0.118 4.232 4.350 -0.000 0.000 0.198 107 E C 1.708 178.303 176.600 -0.007 0.000 1.024 107 E CA 0.615 57.015 56.400 0.000 0.000 0.861 107 E CB 0.176 29.880 29.700 0.007 0.000 0.788 107 E HN 0.406 nan 8.360 nan 0.000 0.521 108 L N -0.193 121.036 121.223 0.009 0.000 2.354 108 L HA 0.079 4.419 4.340 -0.000 0.000 0.212 108 L C 2.520 179.375 176.870 -0.025 0.000 1.091 108 L CA 0.254 55.099 54.840 0.008 0.000 0.828 108 L CB -0.079 42.006 42.059 0.044 0.000 0.973 108 L HN 0.016 nan 8.230 nan 0.000 0.461 109 R N 0.399 120.845 120.500 -0.089 0.000 2.100 109 R HA -0.073 4.267 4.340 -0.000 0.000 0.220 109 R C 0.492 176.701 176.300 -0.153 0.000 1.091 109 R CA 0.946 56.932 56.100 -0.191 0.000 0.986 109 R CB 0.251 30.230 30.300 -0.534 0.000 0.888 109 R HN 0.250 nan 8.270 nan 0.000 0.444 110 D N 0.363 120.686 120.400 -0.129 0.000 2.519 110 D HA -0.018 4.622 4.640 -0.000 0.000 0.238 110 D C 0.418 176.683 176.300 -0.058 0.000 1.192 110 D CA 0.453 54.397 54.000 -0.093 0.000 0.835 110 D CB 0.788 41.537 40.800 -0.086 0.000 0.975 110 D HN 0.442 nan 8.370 nan 0.000 0.490 111 E N -0.876 119.294 120.200 -0.050 0.000 2.603 111 E HA 0.156 4.506 4.350 -0.000 0.000 0.218 111 E C 1.131 177.713 176.600 -0.030 0.000 0.878 111 E CA 0.527 56.907 56.400 -0.033 0.000 1.348 111 E CB 0.786 30.472 29.700 -0.024 0.000 1.318 111 E HN 0.161 nan 8.360 nan 0.000 0.673 112 G N 0.640 109.419 108.800 -0.036 0.000 2.194 112 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.236 112 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.236 112 G C 1.023 175.913 174.900 -0.017 0.000 0.987 112 G CA 0.734 45.818 45.100 -0.028 0.000 0.635 112 G HN 0.295 nan 8.290 nan 0.000 0.520 113 T N 0.521 115.067 114.554 -0.013 0.000 2.708 113 T HA 0.159 4.509 4.350 -0.000 0.000 0.266 113 T C 1.226 175.930 174.700 0.007 0.000 1.037 113 T CA 1.210 63.308 62.100 -0.003 0.000 1.146 113 T CB 0.070 68.937 68.868 -0.001 0.000 0.865 113 T HN 0.370 nan 8.240 nan 0.000 0.435 114 L N 1.666 122.897 121.223 0.014 0.000 2.325 114 L HA 0.461 4.801 4.340 -0.000 0.000 0.278 114 L C 0.353 177.237 176.870 0.023 0.000 1.023 114 L CA -0.896 53.968 54.840 0.040 0.000 0.811 114 L CB 1.789 43.904 42.059 0.094 0.000 1.249 114 L HN 0.203 nan 8.230 nan 0.000 0.431 115 S N -0.534 115.192 115.700 0.043 0.000 2.693 115 S HA 0.187 4.657 4.470 -0.000 0.000 0.276 115 S C 1.102 175.740 174.600 0.064 0.000 1.192 115 S CA -0.142 58.076 58.200 0.030 0.000 0.994 115 S CB 1.603 64.821 63.200 0.030 0.000 1.012 115 S HN 0.717 nan 8.310 nan 0.000 0.550 116 S N 0.893 116.616 115.700 0.039 0.000 2.420 116 S HA -0.180 4.290 4.470 -0.000 0.000 0.237 116 S C 1.770 176.444 174.600 0.123 0.000 1.023 116 S CA 1.374 59.615 58.200 0.069 0.000 0.991 116 S CB -1.205 62.011 63.200 0.027 0.000 0.792 116 S HN 1.020 nan 8.310 nan 0.000 0.488 117 S N 0.984 116.740 115.700 0.093 0.000 2.439 117 S HA 0.101 4.571 4.470 -0.000 0.000 0.224 117 S C 1.934 176.598 174.600 0.108 0.000 1.029 117 S CA 0.130 58.383 58.200 0.088 0.000 0.946 117 S CB -0.460 62.776 63.200 0.060 0.000 0.797 117 S HN 0.578 nan 8.310 nan 0.000 0.504 118 Q N -0.424 119.447 119.800 0.118 0.000 2.245 118 Q HA 0.051 4.391 4.340 -0.000 0.000 0.201 118 Q C 1.776 177.883 176.000 0.179 0.000 0.955 118 Q CA 1.122 57.002 55.803 0.127 0.000 0.870 118 Q CB -0.265 28.534 28.738 0.101 0.000 0.945 118 Q HN 0.756 nan 8.270 nan 0.000 0.461 119 Y N 0.938 121.270 120.300 0.053 0.000 2.263 119 Y HA -0.146 4.404 4.550 -0.000 0.000 0.292 119 Y C 2.270 178.227 175.900 0.095 0.000 1.130 119 Y CA 1.319 59.455 58.100 0.060 0.000 1.179 119 Y CB 0.134 38.602 38.460 0.014 0.000 0.998 119 Y HN -0.133 nan 8.280 nan 0.000 0.532 120 R N 0.884 121.429 120.500 0.075 0.000 2.075 120 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 120 R C 1.949 178.276 176.300 0.045 0.000 1.126 120 R CA 1.906 58.008 56.100 0.003 0.000 0.963 120 R CB -0.937 29.401 30.300 0.063 0.000 0.858 120 R HN 0.496 nan 8.270 nan 0.000 0.435 121 D N -0.508 119.944 120.400 0.087 0.000 2.104 121 D HA -0.156 4.484 4.640 -0.000 0.000 0.194 121 D C 1.718 178.107 176.300 0.147 0.000 0.994 121 D CA 1.615 55.685 54.000 0.117 0.000 0.830 121 D CB -0.000 40.886 40.800 0.144 0.000 0.959 121 D HN 0.311 nan 8.370 nan 0.000 0.452 122 L N -0.989 120.332 121.223 0.163 0.000 2.131 122 L HA -0.062 4.278 4.340 -0.000 0.000 0.206 122 L C 2.237 179.217 176.870 0.184 0.000 1.087 122 L CA 0.661 55.641 54.840 0.233 0.000 0.767 122 L CB -0.611 41.553 42.059 0.174 0.000 0.917 122 L HN 0.142 nan 8.230 nan 0.000 0.441 123 Y N 1.286 121.507 120.300 -0.133 0.000 2.181 123 Y HA -0.267 4.283 4.550 -0.000 0.000 0.288 123 Y C 2.303 178.149 175.900 -0.089 0.000 1.146 123 Y CA 1.708 59.687 58.100 -0.202 0.000 1.164 123 Y CB -0.036 38.146 38.460 -0.462 0.000 0.982 123 Y HN 0.213 nan 8.280 nan 0.000 0.515 124 D N -0.276 120.183 120.400 0.098 0.000 2.183 124 D HA -0.114 4.526 4.640 -0.000 0.000 0.203 124 D C 1.832 178.106 176.300 -0.044 0.000 0.969 124 D CA 1.135 55.156 54.000 0.035 0.000 0.842 124 D CB -0.085 40.753 40.800 0.062 0.000 0.957 124 D HN 0.396 nan 8.370 nan 0.000 0.484 125 K N 0.470 120.841 120.400 -0.049 0.000 2.228 125 K HA 0.088 4.408 4.320 -0.000 0.000 0.202 125 K C 2.016 178.419 176.600 -0.328 0.000 1.051 125 K CA 0.616 56.775 56.287 -0.212 0.000 0.960 125 K CB 0.212 32.560 32.500 -0.253 0.000 0.743 125 K HN -0.028 nan 8.250 nan 0.000 0.458 126 A N 0.818 123.580 122.820 -0.097 0.000 1.929 126 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 126 A C 2.262 179.756 177.584 -0.151 0.000 1.176 126 A CA 1.589 53.598 52.037 -0.047 0.000 0.628 126 A CB -0.757 18.259 19.000 0.027 0.000 0.816 126 A HN 0.381 nan 8.150 nan 0.000 0.444 127 G N -0.929 107.763 108.800 -0.180 0.000 2.534 127 G HA2 0.181 4.141 3.960 -0.000 0.000 0.217 127 G HA3 0.181 4.141 3.960 -0.000 0.000 0.217 127 G C 1.216 176.173 174.900 0.094 0.000 1.128 127 G CA 1.016 46.076 45.100 -0.067 0.000 0.784 127 G HN 0.675 nan 8.290 nan 0.000 0.542 128 G N -0.475 108.314 108.800 -0.017 0.000 2.939 128 G HA2 0.372 4.332 3.960 -0.000 0.000 0.210 128 G HA3 0.372 4.332 3.960 -0.000 0.000 0.210 128 G C 1.147 176.028 174.900 -0.032 0.000 1.160 128 G CA 0.472 45.550 45.100 -0.037 0.000 0.770 128 G HN 1.252 nan 8.290 nan 0.000 0.543 129 G N 0.515 109.319 108.800 0.007 0.000 2.246 129 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.273 129 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.273 129 G C 0.788 175.585 174.900 -0.172 0.000 1.055 129 G CA 0.433 45.554 45.100 0.035 0.000 0.851 129 G HN 0.374 nan 8.290 nan 0.000 0.500 130 E N -1.070 118.843 120.200 -0.478 0.000 2.371 130 E HA 0.114 4.464 4.350 -0.000 0.000 0.194 130 E C 0.700 176.907 176.600 -0.655 0.000 1.012 130 E CA 0.568 56.566 56.400 -0.668 0.000 0.860 130 E CB 0.108 29.207 29.700 -1.002 0.000 0.811 130 E HN 0.674 nan 8.360 nan 0.000 0.502 131 F N 0.699 120.581 119.950 -0.113 0.000 2.458 131 F HA 0.221 4.748 4.527 -0.000 0.000 0.336 131 F C 1.242 177.011 175.800 -0.053 0.000 1.114 131 F CA -1.213 56.729 58.000 -0.098 0.000 0.987 131 F CB 1.369 40.302 39.000 -0.113 0.000 1.130 131 F HN -0.298 nan 8.300 nan 0.000 0.458 132 D N 0.860 121.343 120.400 0.139 0.000 2.083 132 D HA -0.071 4.569 4.640 -0.000 0.000 0.199 132 D C 1.185 177.527 176.300 0.069 0.000 0.980 132 D CA 1.450 55.499 54.000 0.081 0.000 0.851 132 D CB -0.224 40.612 40.800 0.061 0.000 0.997 132 D HN 0.498 nan 8.370 nan 0.000 0.449 133 S N -1.010 114.725 115.700 0.059 0.000 2.795 133 S HA 0.366 4.835 4.470 -0.000 0.000 0.308 133 S C 1.230 175.835 174.600 0.007 0.000 1.098 133 S CA -0.655 57.558 58.200 0.023 0.000 0.934 133 S CB 1.237 64.444 63.200 0.011 0.000 1.300 133 S HN -0.080 nan 8.310 nan 0.000 0.566 134 V N 1.140 121.041 119.914 -0.022 0.000 2.667 134 V HA 0.009 4.129 4.120 -0.000 0.000 0.252 134 V C 2.883 178.947 176.094 -0.051 0.000 1.065 134 V CA 1.922 64.193 62.300 -0.049 0.000 1.083 134 V CB -1.649 30.149 31.823 -0.042 0.000 0.692 134 V HN 0.922 nan 8.190 nan 0.000 0.468 135 A N 0.033 122.839 122.820 -0.023 0.000 1.969 135 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 135 A C 2.021 179.602 177.584 -0.005 0.000 1.169 135 A CA 1.974 54.003 52.037 -0.014 0.000 0.635 135 A CB -0.477 18.522 19.000 -0.001 0.000 0.810 135 A HN 0.541 nan 8.150 nan 0.000 0.445 136 D N -1.027 119.381 120.400 0.013 0.000 2.289 136 D HA -0.047 4.593 4.640 -0.000 0.000 0.207 136 D C 1.694 177.994 176.300 0.000 0.000 0.966 136 D CA 0.625 54.659 54.000 0.057 0.000 0.868 136 D CB -0.061 40.809 40.800 0.117 0.000 0.943 136 D HN 0.279 nan 8.370 nan 0.000 0.514 137 L N 0.686 121.807 121.223 -0.169 0.000 2.072 137 L HA 0.004 4.344 4.340 -0.000 0.000 0.205 137 L C 1.744 178.444 176.870 -0.282 0.000 1.079 137 L CA 1.742 56.246 54.840 -0.558 0.000 0.752 137 L CB -0.415 41.325 42.059 -0.531 0.000 0.906 137 L HN -0.038 nan 8.230 nan 0.000 0.436 138 E N -0.467 119.653 120.200 -0.134 0.000 2.150 138 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 138 E C 1.880 178.468 176.600 -0.019 0.000 0.985 138 E CA 0.741 57.101 56.400 -0.066 0.000 0.814 138 E CB -0.109 29.564 29.700 -0.046 0.000 0.752 138 E HN 0.456 nan 8.360 nan 0.000 0.466 139 R N -0.474 120.033 120.500 0.012 0.000 2.328 139 R HA -0.044 4.296 4.340 -0.000 0.000 0.200 139 R C 0.883 177.255 176.300 0.120 0.000 0.983 139 R CA 0.441 56.572 56.100 0.052 0.000 1.062 139 R CB 0.124 30.462 30.300 0.063 0.000 0.956 139 R HN 0.275 nan 8.270 nan 0.000 0.479 140 Y N -0.825 119.446 120.300 -0.048 0.000 2.585 140 Y HA 0.216 4.766 4.550 -0.000 0.000 0.272 140 Y C 1.644 177.525 175.900 -0.031 0.000 1.119 140 Y CA -0.097 57.999 58.100 -0.007 0.000 1.255 140 Y CB 0.392 38.877 38.460 0.041 0.000 1.284 140 Y HN -0.156 nan 8.280 nan 0.000 0.499 141 I N 0.391 120.970 120.570 0.014 0.000 2.252 141 I HA -0.211 3.958 4.170 -0.000 0.000 0.245 141 I C 0.019 176.097 176.117 -0.066 0.000 1.102 141 I CA 1.288 62.567 61.300 -0.034 0.000 1.385 141 I CB -0.251 37.731 38.000 -0.029 0.000 1.064 141 I HN 0.083 nan 8.210 nan 0.000 0.414 142 D N 2.918 123.288 120.400 -0.051 0.000 2.551 142 D HA 0.411 5.051 4.640 -0.000 0.000 0.223 142 D C 0.486 176.745 176.300 -0.068 0.000 1.144 142 D CA 0.575 54.546 54.000 -0.047 0.000 1.025 142 D CB -0.048 40.736 40.800 -0.027 0.000 1.085 142 D HN 0.348 nan 8.370 nan 0.000 0.506 143 A N 0.000 122.760 122.820 -0.099 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.964 52.037 -0.122 0.000 0.836 143 A CB 0.000 18.957 19.000 -0.072 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486