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 1wwr_1_C DATA FIRST_RESID -9 DATA SEQUENCE SGLVPRGSHX MGKEYFLKVA LREAKRAFEK GEVPVGAIIV KEGEIISKAH DATA SEQUENCE NSVEELKDPT AHAEMLAIKE ACRRLNTKYL EGCELYVTLE PCIMCSYALV DATA SEQUENCE LSRIEKVIFS ALDKKHGGVV SVFNILDEPT LNHRVKWEYY PLEEASELLS DATA SEQUENCE EFFKKLRNNI I 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 -9 S HA 0.000 nan 4.470 nan 0.000 0.327 -9 S C 0.000 174.602 174.600 0.004 0.000 1.055 -9 S CA 0.000 58.203 58.200 0.004 0.000 1.107 -9 S CB 0.000 63.202 63.200 0.003 0.000 0.593 -8 G N 2.308 111.109 108.800 0.002 0.000 3.211 -8 G HA2 0.264 4.224 3.960 0.000 0.000 0.235 -8 G HA3 0.264 4.224 3.960 0.000 0.000 0.235 -8 G C 0.636 175.537 174.900 0.002 0.000 1.032 -8 G CA 0.165 45.266 45.100 0.001 0.000 1.819 -8 G HN 0.493 nan 8.290 nan 0.000 0.590 -7 L N -0.306 120.919 121.223 0.003 0.000 2.446 -7 L HA 0.171 4.512 4.340 0.000 0.000 0.219 -7 L C 0.939 177.811 176.870 0.003 0.000 1.116 -7 L CA 0.110 54.952 54.840 0.003 0.000 0.844 -7 L CB -0.143 41.918 42.059 0.004 0.000 0.970 -7 L HN 0.306 nan 8.230 nan 0.000 0.457 -6 V N -4.161 115.755 119.914 0.005 0.000 3.074 -6 V HA 0.649 4.769 4.120 0.000 0.000 0.314 -6 V C -2.475 173.623 176.094 0.005 0.000 1.117 -6 V CA -2.169 60.135 62.300 0.006 0.000 1.014 -6 V CB 0.739 32.566 31.823 0.008 0.000 1.057 -6 V HN -0.108 nan 8.190 nan 0.000 0.438 -5 P HA 0.532 nan 4.420 nan 0.000 0.269 -5 P C -0.717 176.588 177.300 0.008 0.000 1.209 -5 P CA -0.177 62.925 63.100 0.004 0.000 0.776 -5 P CB 0.375 32.077 31.700 0.003 0.000 0.876 -4 R N 0.264 120.767 120.500 0.006 0.000 2.692 -4 R HA 0.715 5.056 4.340 0.000 0.000 0.269 -4 R C -1.380 174.921 176.300 0.001 0.000 1.030 -4 R CA -0.708 55.399 56.100 0.011 0.000 0.882 -4 R CB 1.646 31.951 30.300 0.008 0.000 1.250 -4 R HN 0.703 nan 8.270 nan 0.000 0.465 -3 G N 0.465 109.269 108.800 0.007 0.000 2.692 -3 G HA2 0.364 4.324 3.960 0.000 0.000 0.291 -3 G HA3 0.364 4.324 3.960 0.000 0.000 0.291 -3 G C -1.136 173.752 174.900 -0.020 0.000 1.423 -3 G CA -0.631 44.463 45.100 -0.010 0.000 0.843 -3 G HN 0.658 nan 8.290 nan 0.000 0.486 -2 S N -0.430 115.239 115.700 -0.052 0.000 2.579 -2 S HA 0.273 4.743 4.470 0.000 0.000 0.275 -2 S C 0.334 174.934 174.600 -0.000 0.000 1.345 -2 S CA -0.257 57.886 58.200 -0.094 0.000 1.031 -2 S CB 0.340 63.492 63.200 -0.080 0.000 0.892 -2 S HN 0.655 nan 8.310 nan 0.000 0.529 2 G N 0.668 109.281 108.800 -0.311 0.000 2.562 2 G HA2 0.488 4.448 3.960 0.000 0.000 0.275 2 G HA3 0.488 4.448 3.960 0.000 0.000 0.275 2 G C 0.489 175.306 174.900 -0.139 0.000 1.196 2 G CA -0.358 44.666 45.100 -0.127 0.000 0.908 2 G HN 0.782 nan 8.290 nan 0.000 0.524 3 K N -0.528 119.831 120.400 -0.068 0.000 2.063 3 K HA -0.138 4.182 4.320 0.000 0.000 0.208 3 K C 2.181 178.570 176.600 -0.351 0.000 1.048 3 K CA 1.656 57.862 56.287 -0.134 0.000 0.928 3 K CB 0.010 32.303 32.500 -0.344 0.000 0.713 3 K HN 0.702 nan 8.250 nan 0.000 0.442 4 E N 0.308 120.285 120.200 -0.372 0.000 2.077 4 E HA -0.239 4.111 4.350 0.000 0.000 0.193 4 E C 1.957 178.477 176.600 -0.133 0.000 0.989 4 E CA 1.032 57.312 56.400 -0.199 0.000 0.800 4 E CB -0.127 29.577 29.700 0.007 0.000 0.746 4 E HN 0.357 nan 8.360 nan 0.000 0.452 5 Y N 0.005 120.139 120.300 -0.276 0.000 2.128 5 Y HA -0.251 4.299 4.550 0.000 0.000 0.284 5 Y C 1.742 177.441 175.900 -0.334 0.000 1.154 5 Y CA 1.934 59.838 58.100 -0.327 0.000 1.149 5 Y CB -0.352 37.824 38.460 -0.474 0.000 0.976 5 Y HN 0.056 nan 8.280 nan 0.000 0.505 6 F N -0.166 119.644 119.950 -0.234 0.000 2.234 6 F HA -0.145 4.383 4.527 0.001 0.000 0.299 6 F C 2.145 177.697 175.800 -0.415 0.000 1.087 6 F CA 1.059 58.760 58.000 -0.498 0.000 1.340 6 F CB -0.922 37.372 39.000 -1.176 0.000 1.031 6 F HN 0.070 nan 8.300 nan 0.000 0.500 7 L N -0.458 120.693 121.223 -0.120 0.000 2.141 7 L HA -0.188 4.152 4.340 0.000 0.000 0.209 7 L C 2.252 179.102 176.870 -0.033 0.000 1.094 7 L CA 1.231 56.079 54.840 0.014 0.000 0.763 7 L CB -0.480 41.609 42.059 0.051 0.000 0.908 7 L HN 0.056 nan 8.230 nan 0.000 0.437 8 K N -0.651 119.669 120.400 -0.133 0.000 2.155 8 K HA -0.069 4.251 4.320 0.000 0.000 0.203 8 K C 2.011 178.506 176.600 -0.175 0.000 1.052 8 K CA 0.778 56.974 56.287 -0.152 0.000 0.948 8 K CB 0.036 32.411 32.500 -0.208 0.000 0.728 8 K HN 0.103 nan 8.250 nan 0.000 0.448 9 V N 1.343 121.114 119.914 -0.238 0.000 2.358 9 V HA -0.226 3.894 4.120 0.000 0.000 0.246 9 V C 2.324 178.388 176.094 -0.050 0.000 1.047 9 V CA 2.003 64.204 62.300 -0.165 0.000 1.035 9 V CB -0.606 31.141 31.823 -0.126 0.000 0.658 9 V HN 0.319 nan 8.190 nan 0.000 0.452 10 A N -0.195 122.620 122.820 -0.009 0.000 1.933 10 A HA -0.134 4.186 4.320 0.000 0.000 0.218 10 A C 2.166 179.770 177.584 0.034 0.000 1.175 10 A CA 1.429 53.493 52.037 0.046 0.000 0.628 10 A CB -0.478 18.585 19.000 0.105 0.000 0.814 10 A HN 0.390 nan 8.150 nan 0.000 0.444 11 L N -0.642 120.587 121.223 0.010 0.000 2.131 11 L HA -0.106 4.234 4.340 0.000 0.000 0.210 11 L C 2.575 179.436 176.870 -0.016 0.000 1.092 11 L CA 1.425 56.267 54.840 0.003 0.000 0.759 11 L CB -1.112 40.941 42.059 -0.010 0.000 0.903 11 L HN 0.357 nan 8.230 nan 0.000 0.435 12 R N -0.010 120.473 120.500 -0.028 0.000 2.081 12 R HA -0.119 4.221 4.340 0.000 0.000 0.235 12 R C 2.008 178.301 176.300 -0.010 0.000 1.131 12 R CA 0.727 56.809 56.100 -0.030 0.000 0.960 12 R CB -0.398 29.879 30.300 -0.038 0.000 0.856 12 R HN 0.375 nan 8.270 nan 0.000 0.436 13 E N 0.543 120.755 120.200 0.020 0.000 2.106 13 E HA -0.069 4.281 4.350 0.000 0.000 0.192 13 E C 1.888 178.505 176.600 0.028 0.000 0.984 13 E CA 1.214 57.652 56.400 0.063 0.000 0.806 13 E CB -0.128 29.640 29.700 0.114 0.000 0.750 13 E HN 0.256 nan 8.360 nan 0.000 0.458 14 A N 1.473 124.307 122.820 0.023 0.000 1.933 14 A HA -0.183 4.137 4.320 0.000 0.000 0.218 14 A C 2.063 179.641 177.584 -0.010 0.000 1.175 14 A CA 1.410 53.450 52.037 0.006 0.000 0.628 14 A CB -0.273 18.736 19.000 0.014 0.000 0.814 14 A HN 0.102 nan 8.150 nan 0.000 0.444 15 K N -0.911 119.475 120.400 -0.024 0.000 2.097 15 K HA -0.139 4.181 4.320 0.000 0.000 0.205 15 K C 2.296 178.889 176.600 -0.012 0.000 1.050 15 K CA 1.347 57.619 56.287 -0.025 0.000 0.938 15 K CB -0.108 32.351 32.500 -0.068 0.000 0.718 15 K HN 0.344 nan 8.250 nan 0.000 0.442 16 R N 1.564 122.009 120.500 -0.091 0.000 2.081 16 R HA -0.078 4.263 4.340 0.000 0.000 0.235 16 R C 1.955 178.076 176.300 -0.298 0.000 1.131 16 R CA 1.814 57.807 56.100 -0.178 0.000 0.960 16 R CB -0.740 29.421 30.300 -0.231 0.000 0.856 16 R HN 0.155 nan 8.270 nan 0.000 0.436 17 A N -0.234 122.346 122.820 -0.400 0.000 1.908 17 A HA -0.154 4.166 4.320 0.000 0.000 0.218 17 A C 2.236 179.743 177.584 -0.128 0.000 1.181 17 A CA 1.499 53.332 52.037 -0.341 0.000 0.627 17 A CB -0.947 17.952 19.000 -0.168 0.000 0.818 17 A HN 0.516 nan 8.150 nan 0.000 0.445 18 F N 0.917 120.761 119.950 -0.176 0.000 2.095 18 F HA -0.206 4.321 4.527 0.000 0.000 0.298 18 F C 2.249 178.021 175.800 -0.046 0.000 1.104 18 F CA 2.312 60.255 58.000 -0.095 0.000 1.232 18 F CB -0.160 38.802 39.000 -0.064 0.000 0.987 18 F HN 0.361 nan 8.300 nan 0.000 0.475 19 E N -0.123 120.208 120.200 0.218 0.000 2.150 19 E HA -0.191 4.159 4.350 0.000 0.000 0.193 19 E C 1.551 178.159 176.600 0.013 0.000 0.985 19 E CA 1.090 57.569 56.400 0.132 0.000 0.814 19 E CB -0.155 29.594 29.700 0.082 0.000 0.752 19 E HN 0.436 nan 8.360 nan 0.000 0.466 20 K N -0.308 120.066 120.400 -0.043 0.000 2.458 20 K HA 0.096 4.416 4.320 0.000 0.000 0.194 20 K C 0.677 177.254 176.600 -0.039 0.000 1.024 20 K CA 0.404 56.667 56.287 -0.040 0.000 1.108 20 K CB 0.713 33.185 32.500 -0.048 0.000 0.846 20 K HN 0.220 nan 8.250 nan 0.000 0.518 21 G N 1.809 110.565 108.800 -0.074 0.000 2.143 21 G HA2 -0.220 3.740 3.960 0.000 0.000 0.248 21 G HA3 -0.220 3.740 3.960 0.000 0.000 0.248 21 G C -0.263 174.622 174.900 -0.026 0.000 0.991 21 G CA 0.038 45.101 45.100 -0.061 0.000 0.689 21 G HN 0.267 nan 8.290 nan 0.000 0.522 22 E N -0.532 119.609 120.200 -0.098 0.000 2.239 22 E HA 0.529 4.879 4.350 0.000 0.000 0.261 22 E C 0.663 176.988 176.600 -0.458 0.000 1.016 22 E CA -0.927 55.388 56.400 -0.142 0.000 0.882 22 E CB 1.734 31.387 29.700 -0.079 0.000 1.190 22 E HN 0.110 nan 8.360 nan 0.000 0.415 23 V N 3.851 123.421 119.914 -0.574 0.000 2.540 23 V HA 0.022 4.142 4.120 0.000 0.000 0.297 23 V C -1.817 173.876 176.094 -0.668 0.000 1.024 23 V CA -0.679 60.973 62.300 -1.080 0.000 1.105 23 V CB 0.149 31.635 31.823 -0.562 0.000 0.938 23 V HN 0.470 nan 8.190 nan 0.000 0.482 24 P HA 0.219 nan 4.420 nan 0.000 0.252 24 P C -0.802 176.418 177.300 -0.134 0.000 1.727 24 P CA 0.131 63.085 63.100 -0.243 0.000 1.134 24 P CB 0.388 32.071 31.700 -0.028 0.000 1.876 25 V N 2.536 122.390 119.914 -0.100 0.000 2.638 25 V HA 0.752 4.873 4.120 0.000 0.000 0.306 25 V C 0.604 176.717 176.094 0.031 0.000 1.052 25 V CA -0.549 61.731 62.300 -0.033 0.000 0.885 25 V CB 2.298 34.082 31.823 -0.065 0.000 0.999 25 V HN 0.503 nan 8.190 nan 0.000 0.424 26 G N 2.289 111.125 108.800 0.060 0.000 2.533 26 G HA2 0.903 4.863 3.960 0.000 0.000 0.304 26 G HA3 0.903 4.863 3.960 0.000 0.000 0.304 26 G C -1.068 173.888 174.900 0.093 0.000 1.263 26 G CA -0.312 44.843 45.100 0.091 0.000 0.964 26 G HN 1.221 nan 8.290 nan 0.000 0.479 27 A N 0.377 123.252 122.820 0.092 0.000 2.574 27 A HA 0.818 5.138 4.320 0.000 0.000 0.297 27 A C -0.803 176.833 177.584 0.087 0.000 1.062 27 A CA -0.596 51.502 52.037 0.101 0.000 0.686 27 A CB 1.329 20.380 19.000 0.085 0.000 1.285 27 A HN 1.732 nan 8.150 nan 0.000 0.403 28 I N -1.269 119.366 120.570 0.109 0.000 2.865 28 I HA 0.792 4.962 4.170 0.000 0.000 0.302 28 I C -1.457 174.704 176.117 0.074 0.000 1.140 28 I CA -1.119 60.224 61.300 0.072 0.000 1.021 28 I CB 2.150 40.180 38.000 0.050 0.000 1.233 28 I HN 0.508 nan 8.210 nan 0.000 0.427 29 I N 4.557 125.138 120.570 0.018 0.000 2.406 29 I HA 0.535 4.705 4.170 0.000 0.000 0.290 29 I C -0.818 175.260 176.117 -0.065 0.000 0.999 29 I CA -1.029 60.269 61.300 -0.003 0.000 1.124 29 I CB 2.102 40.098 38.000 -0.006 0.000 1.289 29 I HN 0.335 nan 8.210 nan 0.000 0.441 30 V N 6.300 126.155 119.914 -0.099 0.000 2.604 30 V HA 0.444 4.564 4.120 0.000 0.000 0.305 30 V C -0.313 175.704 176.094 -0.128 0.000 1.043 30 V CA -0.755 61.420 62.300 -0.208 0.000 0.888 30 V CB 2.204 33.726 31.823 -0.502 0.000 0.995 30 V HN 0.631 nan 8.190 nan 0.000 0.429 31 K N 2.910 123.237 120.400 -0.121 0.000 2.545 31 K HA 0.458 4.778 4.320 0.000 0.000 0.252 31 K C -0.173 176.356 176.600 -0.117 0.000 0.948 31 K CA -0.430 55.808 56.287 -0.082 0.000 0.827 31 K CB 1.015 33.487 32.500 -0.045 0.000 1.128 31 K HN 0.774 nan 8.250 nan 0.000 0.429 32 E N 2.563 122.684 120.200 -0.132 0.000 2.297 32 E HA -0.275 4.075 4.350 0.000 0.000 0.228 32 E C 0.560 176.817 176.600 -0.572 0.000 1.213 32 E CA 0.785 57.056 56.400 -0.215 0.000 0.712 32 E CB -1.422 28.262 29.700 -0.028 0.000 1.202 32 E HN 1.159 nan 8.360 nan 0.000 0.376 33 G N 0.197 108.563 108.800 -0.724 0.000 2.212 33 G HA2 -0.422 3.539 3.960 0.000 0.000 0.266 33 G HA3 -0.422 3.539 3.960 0.000 0.000 0.266 33 G C 0.108 174.968 174.900 -0.067 0.000 0.978 33 G CA 0.676 45.497 45.100 -0.466 0.000 0.632 33 G HN 0.508 nan 8.290 nan 0.000 0.537 34 E N 0.339 120.474 120.200 -0.108 0.000 2.197 34 E HA 0.555 4.905 4.350 0.000 0.000 0.281 34 E C 0.375 176.939 176.600 -0.061 0.000 0.995 34 E CA -1.017 55.365 56.400 -0.029 0.000 0.808 34 E CB 0.454 30.140 29.700 -0.024 0.000 1.093 34 E HN 0.306 nan 8.360 nan 0.000 0.394 35 I N 6.448 127.015 120.570 -0.005 0.000 2.436 35 I HA -0.034 4.137 4.170 0.000 0.000 0.289 35 I C 0.936 177.042 176.117 -0.018 0.000 1.083 35 I CA -0.374 60.906 61.300 -0.033 0.000 1.372 35 I CB 0.540 38.569 38.000 0.048 0.000 1.408 35 I HN 0.696 nan 8.210 nan 0.000 0.516 36 I N 3.900 124.448 120.570 -0.036 0.000 2.494 36 I HA -0.009 4.161 4.170 0.000 0.000 0.250 36 I C 1.116 177.226 176.117 -0.011 0.000 1.112 36 I CA 1.076 62.364 61.300 -0.021 0.000 1.438 36 I CB -0.740 37.244 38.000 -0.027 0.000 1.111 36 I HN 0.636 nan 8.210 nan 0.000 0.431 37 S N 0.262 115.956 115.700 -0.010 0.000 2.579 37 S HA 0.690 5.161 4.470 0.000 0.000 0.272 37 S C -0.773 173.831 174.600 0.007 0.000 1.141 37 S CA -0.886 57.313 58.200 -0.002 0.000 0.843 37 S CB 3.138 66.334 63.200 -0.007 0.000 1.122 37 S HN 0.101 nan 8.310 nan 0.000 0.468 38 K N 0.104 120.511 120.400 0.011 0.000 2.498 38 K HA 0.872 5.192 4.320 0.000 0.000 0.254 38 K C -1.128 175.477 176.600 0.008 0.000 0.933 38 K CA -0.666 55.635 56.287 0.023 0.000 0.806 38 K CB 2.371 34.892 32.500 0.036 0.000 1.301 38 K HN 1.049 nan 8.250 nan 0.000 0.432 39 A N 1.393 124.221 122.820 0.013 0.000 2.586 39 A HA 0.715 5.036 4.320 0.000 0.000 0.290 39 A C -1.983 175.606 177.584 0.008 0.000 1.086 39 A CA -0.813 51.193 52.037 -0.052 0.000 0.665 39 A CB 0.966 19.918 19.000 -0.079 0.000 1.279 39 A HN 0.934 nan 8.150 nan 0.000 0.423 40 H N -0.663 118.412 119.070 0.009 0.000 2.928 40 H HA 0.686 5.242 4.556 0.001 0.000 0.371 40 H C -0.389 174.932 175.328 -0.011 0.000 1.186 40 H CA -0.518 55.528 56.048 -0.004 0.000 1.134 40 H CB 0.739 30.497 29.762 -0.008 0.000 1.824 40 H HN 0.712 nan 8.280 nan 0.000 0.554 41 N N 0.332 119.109 118.700 0.128 0.000 2.359 41 N HA 0.017 4.757 4.740 0.000 0.000 0.261 41 N C -0.433 175.156 175.510 0.132 0.000 1.267 41 N CA 0.460 53.542 53.050 0.054 0.000 0.864 41 N CB 0.333 38.785 38.487 -0.060 0.000 1.063 41 N HN 0.590 nan 8.380 nan 0.000 0.474 42 S N 2.183 117.916 115.700 0.054 0.000 2.843 42 S HA 0.085 4.555 4.470 0.000 0.000 0.249 42 S C 1.385 176.015 174.600 0.049 0.000 1.047 42 S CA -0.639 57.596 58.200 0.057 0.000 1.042 42 S CB 0.533 63.709 63.200 -0.040 0.000 0.936 42 S HN 0.409 nan 8.310 nan 0.000 0.531 43 V N 2.119 122.070 119.914 0.061 0.000 2.282 43 V HA -0.202 3.919 4.120 0.000 0.000 0.249 43 V C 2.491 178.612 176.094 0.045 0.000 1.057 43 V CA 1.879 64.218 62.300 0.064 0.000 1.032 43 V CB -0.298 31.578 31.823 0.089 0.000 0.645 43 V HN 0.449 nan 8.190 nan 0.000 0.447 44 E N -0.191 120.035 120.200 0.043 0.000 2.047 44 E HA -0.224 4.126 4.350 0.000 0.000 0.191 44 E C 2.197 178.817 176.600 0.033 0.000 0.987 44 E CA 1.369 57.791 56.400 0.037 0.000 0.799 44 E CB -0.350 29.371 29.700 0.035 0.000 0.752 44 E HN 0.791 nan 8.360 nan 0.000 0.449 45 E N 0.835 121.059 120.200 0.040 0.000 2.058 45 E HA -0.166 4.184 4.350 0.000 0.000 0.194 45 E C 1.920 178.536 176.600 0.026 0.000 0.997 45 E CA 0.937 57.359 56.400 0.038 0.000 0.801 45 E CB -0.024 29.710 29.700 0.057 0.000 0.746 45 E HN 0.185 nan 8.360 nan 0.000 0.450 46 L N 0.108 121.344 121.223 0.022 0.000 2.567 46 L HA 0.094 4.434 4.340 0.000 0.000 0.225 46 L C 0.349 177.226 176.870 0.011 0.000 1.119 46 L CA -0.092 54.755 54.840 0.012 0.000 0.871 46 L CB 0.135 42.196 42.059 0.004 0.000 1.036 46 L HN 0.001 nan 8.230 nan 0.000 0.459 47 K N 1.780 122.190 120.400 0.017 0.000 3.148 47 K HA -0.215 4.106 4.320 0.000 0.000 0.267 47 K C -0.435 176.171 176.600 0.010 0.000 0.996 47 K CA 0.734 57.030 56.287 0.014 0.000 0.737 47 K CB -1.458 31.048 32.500 0.010 0.000 1.308 47 K HN 0.374 nan 8.250 nan 0.000 0.470 48 D N -0.095 120.312 120.400 0.013 0.000 2.479 48 D HA 0.207 4.848 4.640 0.000 0.000 0.246 48 D C -1.593 174.713 176.300 0.010 0.000 1.336 48 D CA -1.866 52.136 54.000 0.003 0.000 0.967 48 D CB 1.430 42.227 40.800 -0.003 0.000 1.275 48 D HN -0.102 nan 8.370 nan 0.000 0.577 49 P HA -0.097 nan 4.420 nan 0.000 0.228 49 P C 0.902 178.159 177.300 -0.072 0.000 1.151 49 P CA 0.921 64.021 63.100 0.000 0.000 0.770 49 P CB 0.051 31.744 31.700 -0.011 0.000 0.786 50 T N -4.418 110.080 114.554 -0.093 0.000 3.086 50 T HA 0.370 4.720 4.350 0.000 0.000 0.250 50 T C 1.297 175.923 174.700 -0.123 0.000 1.074 50 T CA 0.053 62.044 62.100 -0.182 0.000 0.988 50 T CB -0.464 68.331 68.868 -0.122 0.000 0.988 50 T HN 0.013 nan 8.240 nan 0.000 0.530 51 A N 1.649 124.462 122.820 -0.011 0.000 3.033 51 A HA 0.278 4.598 4.320 0.000 0.000 0.250 51 A C 0.145 177.815 177.584 0.143 0.000 1.633 51 A CA -0.521 51.539 52.037 0.038 0.000 1.290 51 A CB -1.214 17.800 19.000 0.023 0.000 1.048 51 A HN 0.761 nan 8.150 nan 0.000 0.648 52 H N -0.571 118.484 119.070 -0.024 0.000 2.607 52 H HA 0.295 4.851 4.556 0.000 0.000 0.367 52 H C 1.694 177.009 175.328 -0.022 0.000 1.181 52 H CA -0.285 55.752 56.048 -0.019 0.000 1.402 52 H CB 1.268 31.021 29.762 -0.015 0.000 1.474 52 H HN 0.473 nan 8.280 nan 0.000 0.596 53 A N 2.886 125.760 122.820 0.090 0.000 1.903 53 A HA -0.286 4.034 4.320 0.000 0.000 0.219 53 A C 2.060 179.674 177.584 0.049 0.000 1.191 53 A CA 2.154 54.217 52.037 0.043 0.000 0.638 53 A CB -0.500 18.527 19.000 0.046 0.000 0.823 53 A HN 0.822 nan 8.150 nan 0.000 0.451 54 E N -0.469 119.775 120.200 0.073 0.000 2.085 54 E HA -0.185 4.165 4.350 0.000 0.000 0.194 54 E C 2.120 178.743 176.600 0.038 0.000 0.994 54 E CA 1.593 58.028 56.400 0.058 0.000 0.801 54 E CB -0.347 29.392 29.700 0.066 0.000 0.743 54 E HN 0.529 nan 8.360 nan 0.000 0.453 55 M N 0.029 119.655 119.600 0.042 0.000 2.080 55 M HA -0.116 4.365 4.480 0.000 0.000 0.260 55 M C 2.357 178.655 176.300 -0.003 0.000 1.068 55 M CA 1.440 56.746 55.300 0.011 0.000 1.109 55 M CB -0.954 31.642 32.600 -0.007 0.000 1.342 55 M HN 0.151 nan 8.290 nan 0.000 0.405 56 L N -0.271 120.949 121.223 -0.004 0.000 2.056 56 L HA -0.150 4.190 4.340 0.000 0.000 0.207 56 L C 2.810 179.666 176.870 -0.023 0.000 1.078 56 L CA 1.113 55.938 54.840 -0.027 0.000 0.749 56 L CB -0.990 41.036 42.059 -0.055 0.000 0.901 56 L HN 0.271 nan 8.230 nan 0.000 0.433 57 A N 0.420 123.234 122.820 -0.010 0.000 1.877 57 A HA -0.182 4.139 4.320 0.000 0.000 0.216 57 A C 2.231 179.813 177.584 -0.005 0.000 1.186 57 A CA 1.524 53.559 52.037 -0.003 0.000 0.620 57 A CB -0.654 18.356 19.000 0.015 0.000 0.822 57 A HN 0.333 nan 8.150 nan 0.000 0.443 58 I N -0.552 120.017 120.570 -0.001 0.000 2.179 58 I HA -0.297 3.873 4.170 0.000 0.000 0.242 58 I C 2.501 178.608 176.117 -0.016 0.000 1.088 58 I CA 1.763 63.059 61.300 -0.006 0.000 1.357 58 I CB -0.316 37.682 38.000 -0.003 0.000 1.051 58 I HN 0.311 nan 8.210 nan 0.000 0.409 59 K N 0.250 120.638 120.400 -0.020 0.000 2.057 59 K HA -0.251 4.069 4.320 0.000 0.000 0.207 59 K C 2.083 178.667 176.600 -0.027 0.000 1.049 59 K CA 1.599 57.869 56.287 -0.027 0.000 0.931 59 K CB -0.146 32.337 32.500 -0.028 0.000 0.714 59 K HN 0.121 nan 8.250 nan 0.000 0.440 60 E N 1.029 121.215 120.200 -0.024 0.000 2.072 60 E HA -0.108 4.242 4.350 0.000 0.000 0.191 60 E C 1.754 178.342 176.600 -0.020 0.000 0.985 60 E CA 1.456 57.843 56.400 -0.022 0.000 0.801 60 E CB -0.167 29.520 29.700 -0.021 0.000 0.750 60 E HN 0.268 nan 8.360 nan 0.000 0.452 61 A N -0.093 122.716 122.820 -0.018 0.000 1.902 61 A HA -0.191 4.129 4.320 0.000 0.000 0.217 61 A C 2.594 180.165 177.584 -0.021 0.000 1.181 61 A CA 1.481 53.508 52.037 -0.017 0.000 0.623 61 A CB -1.071 17.921 19.000 -0.014 0.000 0.818 61 A HN 0.490 nan 8.150 nan 0.000 0.443 62 C N -1.257 118.027 119.300 -0.027 0.000 2.413 62 C HA -0.078 4.382 4.460 0.000 0.000 0.277 62 C C 2.812 177.778 174.990 -0.039 0.000 1.265 62 C CA 1.260 60.255 59.018 -0.038 0.000 1.752 62 C CB -1.280 26.429 27.740 -0.051 0.000 1.998 62 C HN 0.706 nan 8.230 nan 0.000 0.489 63 R N 0.652 121.132 120.500 -0.034 0.000 2.062 63 R HA -0.087 4.253 4.340 0.000 0.000 0.231 63 R C 2.450 178.735 176.300 -0.025 0.000 1.136 63 R CA 1.362 57.443 56.100 -0.031 0.000 0.948 63 R CB -0.254 30.030 30.300 -0.027 0.000 0.845 63 R HN 0.496 nan 8.270 nan 0.000 0.430 64 R N -0.153 120.334 120.500 -0.020 0.000 2.120 64 R HA -0.097 4.243 4.340 0.000 0.000 0.234 64 R C 1.798 178.089 176.300 -0.016 0.000 1.123 64 R CA 0.903 56.993 56.100 -0.016 0.000 0.975 64 R CB -0.086 30.206 30.300 -0.013 0.000 0.866 64 R HN 0.182 nan 8.270 nan 0.000 0.446 65 L N 0.041 121.253 121.223 -0.018 0.000 2.529 65 L HA 0.074 4.415 4.340 0.000 0.000 0.223 65 L C 0.298 177.155 176.870 -0.021 0.000 1.113 65 L CA 0.455 55.285 54.840 -0.017 0.000 0.861 65 L CB -0.628 41.422 42.059 -0.015 0.000 1.012 65 L HN 0.185 nan 8.230 nan 0.000 0.461 66 N N -0.338 118.345 118.700 -0.028 0.000 2.754 66 N HA -0.211 4.530 4.740 0.000 0.000 0.248 66 N C -0.151 175.331 175.510 -0.047 0.000 1.093 66 N CA 1.064 54.093 53.050 -0.035 0.000 0.699 66 N CB -0.876 37.596 38.487 -0.026 0.000 1.016 66 N HN 0.379 nan 8.380 nan 0.000 0.552 67 T N -1.403 113.116 114.554 -0.058 0.000 2.894 67 T HA 0.451 4.802 4.350 0.000 0.000 0.309 67 T C 0.847 175.467 174.700 -0.134 0.000 1.208 67 T CA -0.138 61.912 62.100 -0.083 0.000 1.016 67 T CB 1.097 69.941 68.868 -0.039 0.000 1.192 67 T HN 0.294 nan 8.240 nan 0.000 0.491 68 K N 1.549 121.790 120.400 -0.265 0.000 2.361 68 K HA 0.130 4.450 4.320 0.000 0.000 0.196 68 K C -0.555 175.840 176.600 -0.343 0.000 1.039 68 K CA 0.363 56.429 56.287 -0.368 0.000 1.001 68 K CB 0.067 32.229 32.500 -0.563 0.000 0.795 68 K HN 0.420 nan 8.250 nan 0.000 0.495 69 Y N 1.203 121.463 120.300 -0.066 0.000 2.352 69 Y HA 0.342 4.892 4.550 -0.000 0.000 0.339 69 Y C 0.041 175.894 175.900 -0.078 0.000 0.992 69 Y CA -1.577 56.468 58.100 -0.090 0.000 1.100 69 Y CB 1.598 39.995 38.460 -0.106 0.000 1.192 69 Y HN -0.134 nan 8.280 nan 0.000 0.458 70 L N 3.533 124.807 121.223 0.084 0.000 2.990 70 L HA 0.291 4.631 4.340 0.000 0.000 0.231 70 L C -0.007 176.868 176.870 0.008 0.000 1.341 70 L CA -0.207 54.650 54.840 0.027 0.000 1.208 70 L CB -0.544 41.521 42.059 0.011 0.000 1.571 70 L HN 0.611 nan 8.230 nan 0.000 0.453 71 E N 0.632 120.838 120.200 0.009 0.000 2.452 71 E HA 0.135 4.486 4.350 0.000 0.000 0.261 71 E C 1.258 177.865 176.600 0.011 0.000 0.987 71 E CA 0.705 57.099 56.400 -0.009 0.000 0.926 71 E CB 0.472 30.168 29.700 -0.006 0.000 0.934 71 E HN 0.527 nan 8.360 nan 0.000 0.452 72 G N 2.004 110.818 108.800 0.023 0.000 2.189 72 G HA2 -0.341 3.619 3.960 0.000 0.000 0.267 72 G HA3 -0.341 3.619 3.960 0.000 0.000 0.267 72 G C 0.222 175.132 174.900 0.016 0.000 0.975 72 G CA 0.155 45.271 45.100 0.026 0.000 0.644 72 G HN 0.585 nan 8.290 nan 0.000 0.537 73 C N 0.800 120.106 119.300 0.009 0.000 2.370 73 C HA 0.720 5.180 4.460 0.000 0.000 0.354 73 C C 0.472 175.455 174.990 -0.011 0.000 1.218 73 C CA -0.654 58.360 59.018 -0.006 0.000 2.154 73 C CB 1.205 28.940 27.740 -0.008 0.000 2.391 73 C HN 0.525 nan 8.230 nan 0.000 0.540 74 E N 0.932 121.109 120.200 -0.039 0.000 2.238 74 E HA 0.560 4.911 4.350 0.000 0.000 0.267 74 E C -1.356 175.175 176.600 -0.115 0.000 0.887 74 E CA -0.674 55.667 56.400 -0.097 0.000 0.769 74 E CB 2.123 31.732 29.700 -0.152 0.000 1.187 74 E HN 0.450 nan 8.360 nan 0.000 0.416 75 L N 2.849 123.982 121.223 -0.149 0.000 2.305 75 L HA 0.400 4.740 4.340 0.000 0.000 0.284 75 L C -1.790 174.987 176.870 -0.155 0.000 1.013 75 L CA -0.398 54.401 54.840 -0.068 0.000 0.819 75 L CB 0.460 42.524 42.059 0.008 0.000 1.227 75 L HN 0.424 nan 8.230 nan 0.000 0.417 76 Y N 4.409 124.733 120.300 0.040 0.000 2.331 76 Y HA 0.679 5.229 4.550 0.000 0.000 0.338 76 Y C -0.171 175.792 175.900 0.105 0.000 0.992 76 Y CA -0.453 57.698 58.100 0.085 0.000 1.121 76 Y CB 1.980 40.478 38.460 0.064 0.000 1.184 76 Y HN 0.455 nan 8.280 nan 0.000 0.469 77 V N 3.008 123.088 119.914 0.276 0.000 2.841 77 V HA 0.260 4.380 4.120 0.000 0.000 0.310 77 V C 0.591 176.834 176.094 0.248 0.000 1.090 77 V CA -0.312 62.120 62.300 0.220 0.000 0.930 77 V CB 2.321 34.246 31.823 0.169 0.000 1.014 77 V HN 0.917 nan 8.190 nan 0.000 0.425 78 T N 3.477 118.142 114.554 0.183 0.000 3.072 78 T HA 0.125 4.475 4.350 0.000 0.000 0.266 78 T C 0.136 174.954 174.700 0.197 0.000 1.127 78 T CA 0.959 63.167 62.100 0.179 0.000 1.107 78 T CB -0.118 68.819 68.868 0.115 0.000 0.910 78 T HN 0.551 nan 8.240 nan 0.000 0.513 79 L N 0.682 122.010 121.223 0.175 0.000 2.434 79 L HA 0.478 4.818 4.340 0.000 0.000 0.260 79 L C -0.587 176.319 176.870 0.060 0.000 0.983 79 L CA -1.035 53.888 54.840 0.139 0.000 0.820 79 L CB 2.284 44.385 42.059 0.071 0.000 1.361 79 L HN 0.171 nan 8.230 nan 0.000 0.410 80 E N 5.717 125.873 120.200 -0.073 0.000 2.558 80 E HA 0.069 4.419 4.350 0.000 0.000 0.255 80 E C -2.162 174.247 176.600 -0.319 0.000 0.968 80 E CA -1.146 54.920 56.400 -0.557 0.000 0.939 80 E CB 0.521 29.853 29.700 -0.614 0.000 0.921 80 E HN 0.355 nan 8.360 nan 0.000 0.477 81 P HA -0.073 nan 4.420 nan 0.000 0.266 81 P C 0.393 177.642 177.300 -0.086 0.000 1.195 81 P CA -0.334 62.693 63.100 -0.123 0.000 0.768 81 P CB 0.314 31.962 31.700 -0.086 0.000 0.838 82 C N 2.438 121.753 119.300 0.024 0.000 2.711 82 C HA 0.251 4.711 4.460 0.000 0.000 0.306 82 C C 2.285 177.300 174.990 0.041 0.000 1.479 82 C CA -0.452 58.605 59.018 0.066 0.000 2.271 82 C CB -1.270 26.554 27.740 0.139 0.000 2.155 82 C HN 0.590 nan 8.230 nan 0.000 0.674 83 I N 0.622 121.224 120.570 0.054 0.000 2.179 83 I HA -0.230 3.940 4.170 0.000 0.000 0.242 83 I C 2.796 178.917 176.117 0.007 0.000 1.088 83 I CA 2.362 63.673 61.300 0.018 0.000 1.357 83 I CB -0.521 37.474 38.000 -0.008 0.000 1.051 83 I HN 0.812 nan 8.210 nan 0.000 0.409 84 M N 0.309 119.906 119.600 -0.004 0.000 2.065 84 M HA -0.279 4.201 4.480 0.000 0.000 0.259 84 M C 2.567 178.885 176.300 0.029 0.000 1.069 84 M CA 2.130 57.423 55.300 -0.012 0.000 1.110 84 M CB -0.272 32.278 32.600 -0.085 0.000 1.328 84 M HN 0.345 nan 8.290 nan 0.000 0.405 85 C N 0.244 119.562 119.300 0.030 0.000 2.429 85 C HA -0.093 4.368 4.460 0.000 0.000 0.277 85 C C 2.888 177.906 174.990 0.046 0.000 1.262 85 C CA 1.406 60.450 59.018 0.044 0.000 1.733 85 C CB -1.126 26.660 27.740 0.077 0.000 2.010 85 C HN 0.676 nan 8.230 nan 0.000 0.483 86 S N -0.595 115.130 115.700 0.043 0.000 2.370 86 S HA -0.197 4.273 4.470 0.000 0.000 0.226 86 S C 1.621 176.280 174.600 0.100 0.000 1.033 86 S CA 1.427 59.654 58.200 0.044 0.000 1.011 86 S CB -0.494 62.715 63.200 0.016 0.000 0.852 86 S HN 0.716 nan 8.310 nan 0.000 0.457 87 Y N 1.978 122.264 120.300 -0.023 0.000 2.373 87 Y HA 0.126 4.676 4.550 0.000 0.000 0.293 87 Y C 2.335 178.237 175.900 0.003 0.000 1.129 87 Y CA 0.250 58.340 58.100 -0.015 0.000 1.226 87 Y CB -0.657 37.779 38.460 -0.041 0.000 1.000 87 Y HN 0.224 nan 8.280 nan 0.000 0.549 88 A N -0.509 122.335 122.820 0.041 0.000 1.972 88 A HA -0.157 4.163 4.320 0.000 0.000 0.219 88 A C 2.037 179.596 177.584 -0.042 0.000 1.169 88 A CA 1.546 53.573 52.037 -0.016 0.000 0.635 88 A CB -0.905 18.101 19.000 0.010 0.000 0.810 88 A HN 0.399 nan 8.150 nan 0.000 0.446 89 L N -0.465 120.750 121.223 -0.013 0.000 2.017 89 L HA -0.141 4.199 4.340 0.000 0.000 0.208 89 L C 2.628 179.493 176.870 -0.010 0.000 1.073 89 L CA 1.505 56.351 54.840 0.009 0.000 0.745 89 L CB -0.869 41.219 42.059 0.047 0.000 0.894 89 L HN 0.221 nan 8.230 nan 0.000 0.432 90 V N -0.998 118.868 119.914 -0.079 0.000 2.295 90 V HA -0.271 3.849 4.120 0.000 0.000 0.246 90 V C 2.428 178.412 176.094 -0.183 0.000 1.049 90 V CA 1.172 63.404 62.300 -0.112 0.000 1.024 90 V CB -0.533 31.118 31.823 -0.287 0.000 0.648 90 V HN 0.256 nan 8.190 nan 0.000 0.447 91 L N 1.132 122.180 121.223 -0.292 0.000 2.083 91 L HA -0.118 4.222 4.340 0.000 0.000 0.209 91 L C 2.565 179.425 176.870 -0.016 0.000 1.083 91 L CA 2.370 57.104 54.840 -0.177 0.000 0.752 91 L CB -1.187 40.769 42.059 -0.173 0.000 0.899 91 L HN 0.585 nan 8.230 nan 0.000 0.433 92 S N -1.321 114.368 115.700 -0.019 0.000 2.562 92 S HA 0.000 4.471 4.470 0.000 0.000 0.221 92 S C 0.976 175.577 174.600 0.002 0.000 0.975 92 S CA -0.223 58.006 58.200 0.049 0.000 0.918 92 S CB -0.252 62.956 63.200 0.013 0.000 0.772 92 S HN 0.429 nan 8.310 nan 0.000 0.531 93 R N -0.172 120.233 120.500 -0.159 0.000 3.531 93 R HA -0.102 4.239 4.340 0.000 0.000 0.280 93 R C -0.748 175.411 176.300 -0.235 0.000 1.130 93 R CA 0.636 56.418 56.100 -0.529 0.000 0.757 93 R CB -2.571 27.271 30.300 -0.763 0.000 1.218 93 R HN 0.506 nan 8.270 nan 0.000 0.454 94 I N 1.341 121.909 120.570 -0.003 0.000 2.752 94 I HA -0.124 4.047 4.170 0.000 0.000 0.287 94 I C 1.979 178.202 176.117 0.178 0.000 1.188 94 I CA 0.340 61.677 61.300 0.062 0.000 1.427 94 I CB 0.574 38.606 38.000 0.054 0.000 1.365 94 I HN 0.114 nan 8.210 nan 0.000 0.585 95 E N 4.562 124.836 120.200 0.122 0.000 2.072 95 E HA -0.062 4.288 4.350 0.000 0.000 0.190 95 E C 0.371 177.020 176.600 0.082 0.000 0.982 95 E CA 1.146 57.624 56.400 0.130 0.000 0.803 95 E CB 0.034 29.777 29.700 0.073 0.000 0.755 95 E HN 0.495 nan 8.360 nan 0.000 0.453 96 K N -0.587 119.843 120.400 0.050 0.000 2.562 96 K HA 0.353 4.674 4.320 0.000 0.000 0.267 96 K C -1.863 174.747 176.600 0.018 0.000 0.938 96 K CA -0.464 55.848 56.287 0.042 0.000 0.840 96 K CB 2.429 34.929 32.500 -0.001 0.000 1.390 96 K HN -0.089 nan 8.250 nan 0.000 0.428 97 V N 4.822 124.800 119.914 0.107 0.000 2.540 97 V HA 0.619 4.739 4.120 0.000 0.000 0.302 97 V C -1.472 174.727 176.094 0.176 0.000 1.035 97 V CA -0.703 61.671 62.300 0.122 0.000 0.873 97 V CB 1.413 33.371 31.823 0.225 0.000 0.992 97 V HN 0.663 nan 8.190 nan 0.000 0.428 98 I N 8.178 128.758 120.570 0.018 0.000 2.389 98 I HA 0.585 4.755 4.170 0.000 0.000 0.288 98 I C -0.499 175.754 176.117 0.227 0.000 0.999 98 I CA -0.143 61.164 61.300 0.012 0.000 1.129 98 I CB 1.514 39.389 38.000 -0.208 0.000 1.288 98 I HN 0.604 nan 8.210 nan 0.000 0.444 99 F N 2.117 122.219 119.950 0.253 0.000 2.563 99 F HA 0.653 5.180 4.527 0.000 0.000 0.316 99 F C 0.744 176.771 175.800 0.379 0.000 1.076 99 F CA -0.832 57.328 58.000 0.266 0.000 0.921 99 F CB 1.520 40.641 39.000 0.202 0.000 1.209 99 F HN 0.376 nan 8.300 nan 0.000 0.462 100 S N 0.381 116.354 115.700 0.455 0.000 2.556 100 S HA 0.720 5.190 4.470 0.000 0.000 0.216 100 S C 0.214 175.099 174.600 0.476 0.000 0.970 100 S CA 0.214 58.645 58.200 0.386 0.000 0.912 100 S CB -0.085 63.281 63.200 0.276 0.000 0.790 100 S HN 1.123 nan 8.310 nan 0.000 0.504 101 A N 0.830 123.982 122.820 0.555 0.000 2.606 101 A HA 0.731 5.051 4.320 0.000 0.000 0.293 101 A C -1.123 176.644 177.584 0.304 0.000 1.082 101 A CA -0.883 51.419 52.037 0.442 0.000 0.685 101 A CB 0.912 20.073 19.000 0.268 0.000 1.284 101 A HN 0.308 nan 8.150 nan 0.000 0.408 102 L N 0.883 122.165 121.223 0.100 0.000 2.360 102 L HA 0.476 4.816 4.340 0.000 0.000 0.271 102 L C -0.526 176.332 176.870 -0.021 0.000 1.057 102 L CA -0.730 54.071 54.840 -0.066 0.000 0.803 102 L CB 1.465 43.402 42.059 -0.203 0.000 1.207 102 L HN 0.741 nan 8.230 nan 0.000 0.445 103 D N 1.234 121.590 120.400 -0.073 0.000 2.477 103 D HA 0.150 4.790 4.640 0.000 0.000 0.239 103 D C 0.407 176.647 176.300 -0.099 0.000 1.102 103 D CA -0.450 53.523 54.000 -0.044 0.000 0.901 103 D CB 1.106 41.896 40.800 -0.017 0.000 1.026 103 D HN 0.275 nan 8.370 nan 0.000 0.515 104 K N 1.565 121.907 120.400 -0.097 0.000 2.519 104 K HA -0.113 4.207 4.320 0.000 0.000 0.196 104 K C 1.520 178.018 176.600 -0.171 0.000 1.041 104 K CA 0.969 57.184 56.287 -0.119 0.000 0.954 104 K CB 0.156 32.601 32.500 -0.091 0.000 0.774 104 K HN 0.464 nan 8.250 nan 0.000 0.480 105 K N -1.625 118.620 120.400 -0.258 0.000 2.367 105 K HA 0.155 4.475 4.320 0.000 0.000 0.198 105 K C 0.878 177.203 176.600 -0.458 0.000 1.132 105 K CA 0.251 56.279 56.287 -0.432 0.000 0.941 105 K CB 0.321 32.420 32.500 -0.668 0.000 1.052 105 K HN 0.115 nan 8.250 nan 0.000 0.507 106 H N 0.803 119.862 119.070 -0.019 0.000 3.058 106 H HA 0.214 4.770 4.556 0.000 0.000 0.266 106 H C 0.446 175.765 175.328 -0.015 0.000 1.135 106 H CA -0.140 55.911 56.048 0.004 0.000 1.174 106 H CB 0.455 30.237 29.762 0.033 0.000 1.581 106 H HN 0.233 nan 8.280 nan 0.000 0.553 107 G N 0.854 109.656 108.800 0.003 0.000 2.225 107 G HA2 0.161 4.121 3.960 0.000 0.000 0.245 107 G HA3 0.161 4.121 3.960 0.000 0.000 0.245 107 G C 0.968 175.830 174.900 -0.062 0.000 1.249 107 G CA 0.395 45.445 45.100 -0.084 0.000 0.919 107 G HN 0.404 nan 8.290 nan 0.000 0.486 108 G N 0.957 109.705 108.800 -0.086 0.000 3.393 108 G HA2 0.277 4.238 3.960 0.000 0.000 0.255 108 G HA3 0.277 4.238 3.960 0.000 0.000 0.255 108 G C 0.927 175.750 174.900 -0.128 0.000 1.097 108 G CA 0.425 45.507 45.100 -0.029 0.000 0.780 108 G HN 0.521 nan 8.290 nan 0.000 0.540 109 V N -0.035 119.699 119.914 -0.300 0.000 2.854 109 V HA 0.049 4.169 4.120 0.000 0.000 0.236 109 V C 2.185 177.971 176.094 -0.512 0.000 1.157 109 V CA 1.470 63.486 62.300 -0.474 0.000 1.187 109 V CB 0.822 32.206 31.823 -0.731 0.000 0.949 109 V HN 0.288 nan 8.190 nan 0.000 0.488 110 V N -4.616 115.031 119.914 -0.444 0.000 3.497 110 V HA 0.319 4.439 4.120 0.000 0.000 0.272 110 V C 1.502 177.485 176.094 -0.185 0.000 1.474 110 V CA 0.834 62.946 62.300 -0.314 0.000 1.025 110 V CB 0.574 32.205 31.823 -0.321 0.000 0.820 110 V HN 0.286 nan 8.190 nan 0.000 0.437 111 S N 1.562 117.149 115.700 -0.190 0.000 2.288 111 S HA 0.100 4.570 4.470 0.000 0.000 0.191 111 S C 1.821 176.336 174.600 -0.142 0.000 1.028 111 S CA 1.378 59.489 58.200 -0.148 0.000 1.030 111 S CB -0.038 63.072 63.200 -0.149 0.000 0.932 111 S HN 0.345 nan 8.310 nan 0.000 0.463 112 V N 0.892 120.730 119.914 -0.126 0.000 2.229 112 V HA 0.013 4.134 4.120 0.000 0.000 0.243 112 V C 0.579 176.475 176.094 -0.330 0.000 1.042 112 V CA 1.568 63.752 62.300 -0.194 0.000 1.000 112 V CB -0.560 31.225 31.823 -0.063 0.000 0.637 112 V HN 0.263 nan 8.190 nan 0.000 0.446 113 F N -0.861 119.047 119.950 -0.070 0.000 2.618 113 F HA 0.526 5.053 4.527 0.001 0.000 0.332 113 F C 0.364 176.114 175.800 -0.083 0.000 1.061 113 F CA -1.012 56.952 58.000 -0.060 0.000 0.974 113 F CB 1.119 40.090 39.000 -0.048 0.000 1.310 113 F HN -0.135 nan 8.300 nan 0.000 0.491 114 N N 2.366 121.177 118.700 0.186 0.000 3.012 114 N HA 0.207 4.948 4.740 0.000 0.000 0.270 114 N C 0.828 176.393 175.510 0.092 0.000 1.469 114 N CA 0.059 53.150 53.050 0.069 0.000 0.928 114 N CB 0.676 39.210 38.487 0.079 0.000 1.219 114 N HN 0.390 nan 8.380 nan 0.000 0.492 115 I N 0.237 120.849 120.570 0.069 0.000 2.286 115 I HA -0.189 3.981 4.170 0.000 0.000 0.248 115 I C 1.772 177.949 176.117 0.100 0.000 1.115 115 I CA 0.960 62.299 61.300 0.065 0.000 1.392 115 I CB -0.272 37.757 38.000 0.048 0.000 1.065 115 I HN 0.244 nan 8.210 nan 0.000 0.418 116 L N 0.249 121.522 121.223 0.083 0.000 2.240 116 L HA -0.076 4.264 4.340 0.000 0.000 0.211 116 L C 0.714 177.683 176.870 0.165 0.000 1.106 116 L CA 1.231 56.152 54.840 0.135 0.000 0.793 116 L CB -0.758 41.410 42.059 0.181 0.000 0.927 116 L HN 0.107 nan 8.230 nan 0.000 0.446 117 D N 0.392 120.893 120.400 0.168 0.000 3.057 117 D HA 0.143 4.783 4.640 0.000 0.000 0.246 117 D C 0.091 176.463 176.300 0.120 0.000 1.238 117 D CA 0.157 54.261 54.000 0.174 0.000 0.949 117 D CB 0.027 40.957 40.800 0.216 0.000 1.086 117 D HN 0.108 nan 8.370 nan 0.000 0.487 118 E N 0.638 120.900 120.200 0.104 0.000 2.207 118 E HA 0.317 4.667 4.350 0.000 0.000 0.250 118 E C -2.138 174.505 176.600 0.071 0.000 0.890 118 E CA -2.152 54.299 56.400 0.085 0.000 0.749 118 E CB 1.490 31.241 29.700 0.086 0.000 1.193 118 E HN -0.162 nan 8.360 nan 0.000 0.423 119 P HA -0.144 nan 4.420 nan 0.000 0.221 119 P C 0.648 177.973 177.300 0.041 0.000 1.141 119 P CA 1.189 64.315 63.100 0.044 0.000 0.794 119 P CB 0.360 32.083 31.700 0.039 0.000 0.764 120 T N -0.720 113.863 114.554 0.049 0.000 2.904 120 T HA -0.007 4.343 4.350 0.000 0.000 0.267 120 T C 0.791 175.527 174.700 0.060 0.000 1.059 120 T CA 0.462 62.591 62.100 0.048 0.000 1.137 120 T CB -0.539 68.357 68.868 0.047 0.000 0.879 120 T HN 0.077 nan 8.240 nan 0.000 0.467 121 L N 3.331 124.598 121.223 0.074 0.000 2.462 121 L HA 0.156 4.496 4.340 0.000 0.000 0.272 121 L C 1.441 178.338 176.870 0.045 0.000 1.166 121 L CA -0.683 54.203 54.840 0.078 0.000 0.880 121 L CB 0.315 42.431 42.059 0.094 0.000 1.142 121 L HN 0.242 nan 8.230 nan 0.000 0.473 122 N N 0.964 119.689 118.700 0.042 0.000 2.120 122 N HA -0.187 4.554 4.740 0.000 0.000 0.188 122 N C 0.519 176.056 175.510 0.046 0.000 1.024 122 N CA 1.133 54.201 53.050 0.031 0.000 0.852 122 N CB -0.270 38.228 38.487 0.018 0.000 1.003 122 N HN 0.674 nan 8.380 nan 0.000 0.424 123 H N 0.234 119.271 119.070 -0.055 0.000 2.458 123 H HA 0.442 4.998 4.556 0.000 0.000 0.330 123 H C -0.631 174.682 175.328 -0.026 0.000 1.111 123 H CA -1.010 55.000 56.048 -0.062 0.000 1.245 123 H CB 0.757 30.455 29.762 -0.106 0.000 1.456 123 H HN -0.077 nan 8.280 nan 0.000 0.488 124 R N 4.535 124.679 120.500 -0.593 0.000 2.215 124 R HA 0.255 4.596 4.340 0.000 0.000 0.336 124 R C -0.997 175.031 176.300 -0.454 0.000 0.996 124 R CA -0.808 55.072 56.100 -0.366 0.000 0.847 124 R CB 1.000 31.179 30.300 -0.201 0.000 1.127 124 R HN 0.384 nan 8.270 nan 0.000 0.465 125 V N 5.025 124.841 119.914 -0.163 0.000 2.432 125 V HA 0.169 4.289 4.120 0.000 0.000 0.271 125 V C 0.804 176.951 176.094 0.088 0.000 1.046 125 V CA -0.425 61.874 62.300 -0.002 0.000 0.945 125 V CB 0.933 32.827 31.823 0.118 0.000 0.992 125 V HN 0.486 nan 8.190 nan 0.000 0.471 126 K N 5.823 126.253 120.400 0.051 0.000 2.168 126 K HA 0.408 4.728 4.320 0.000 0.000 0.258 126 K C -0.448 176.258 176.600 0.177 0.000 1.010 126 K CA -0.218 56.087 56.287 0.030 0.000 0.929 126 K CB 1.059 33.537 32.500 -0.037 0.000 0.998 126 K HN 0.851 nan 8.250 nan 0.000 0.479 127 W N 0.744 122.089 121.300 0.075 0.000 3.083 127 W HA 0.549 5.209 4.660 0.000 0.000 0.333 127 W C -1.423 175.141 176.519 0.075 0.000 1.217 127 W CA -0.732 56.694 57.345 0.135 0.000 1.170 127 W CB 1.128 30.757 29.460 0.280 0.000 1.437 127 W HN 0.659 nan 8.180 nan 0.000 0.557 128 E N 1.864 122.270 120.200 0.343 0.000 2.321 128 E HA 0.240 4.590 4.350 0.000 0.000 0.281 128 E C -2.322 174.177 176.600 -0.168 0.000 0.910 128 E CA -0.660 55.796 56.400 0.094 0.000 0.770 128 E CB 2.620 32.328 29.700 0.012 0.000 1.225 128 E HN 0.395 nan 8.360 nan 0.000 0.417 129 Y N 5.131 125.280 120.300 -0.251 0.000 2.404 129 Y HA 0.340 4.891 4.550 0.000 0.000 0.344 129 Y C -1.914 173.912 175.900 -0.124 0.000 0.970 129 Y CA -0.978 56.814 58.100 -0.515 0.000 1.180 129 Y CB 0.461 38.850 38.460 -0.119 0.000 1.138 129 Y HN 0.541 nan 8.280 nan 0.000 0.510 130 Y N 10.023 130.119 120.300 -0.338 0.000 2.842 130 Y HA 0.473 5.024 4.550 0.000 0.000 0.334 130 Y C -2.512 173.189 175.900 -0.332 0.000 1.019 130 Y CA -3.395 54.535 58.100 -0.283 0.000 1.258 130 Y CB 0.617 39.031 38.460 -0.077 0.000 1.106 130 Y HN 0.491 nan 8.280 nan 0.000 0.545 131 P HA 0.072 nan 4.420 nan 0.000 0.267 131 P C -0.951 176.299 177.300 -0.084 0.000 1.205 131 P CA 0.451 63.317 63.100 -0.390 0.000 0.765 131 P CB 1.367 32.708 31.700 -0.599 0.000 0.828 132 L N 2.856 124.122 121.223 0.073 0.000 2.471 132 L HA 0.187 4.527 4.340 0.000 0.000 0.263 132 L C 1.546 178.472 176.870 0.094 0.000 0.985 132 L CA -0.533 54.363 54.840 0.093 0.000 0.868 132 L CB 1.795 43.938 42.059 0.141 0.000 1.203 132 L HN 0.255 nan 8.230 nan 0.000 0.429 133 E N 2.106 122.346 120.200 0.067 0.000 2.171 133 E HA -0.266 4.085 4.350 0.000 0.000 0.197 133 E C 1.637 178.280 176.600 0.072 0.000 0.997 133 E CA 2.177 58.621 56.400 0.075 0.000 0.810 133 E CB 0.278 30.009 29.700 0.053 0.000 0.738 133 E HN 0.716 nan 8.360 nan 0.000 0.467 134 E N -0.237 119.996 120.200 0.056 0.000 2.160 134 E HA -0.242 4.108 4.350 0.000 0.000 0.195 134 E C 2.067 178.698 176.600 0.051 0.000 0.991 134 E CA 1.186 57.610 56.400 0.039 0.000 0.810 134 E CB -0.373 29.340 29.700 0.023 0.000 0.742 134 E HN 0.316 nan 8.360 nan 0.000 0.466 135 A N 1.491 124.360 122.820 0.082 0.000 1.898 135 A HA -0.102 4.218 4.320 0.000 0.000 0.216 135 A C 2.401 180.052 177.584 0.111 0.000 1.181 135 A CA 1.504 53.600 52.037 0.099 0.000 0.620 135 A CB -0.480 18.605 19.000 0.143 0.000 0.819 135 A HN 0.218 nan 8.150 nan 0.000 0.442 136 S N -0.176 115.602 115.700 0.130 0.000 2.383 136 S HA -0.144 4.326 4.470 0.000 0.000 0.227 136 S C 1.830 176.505 174.600 0.125 0.000 1.026 136 S CA 1.447 59.732 58.200 0.141 0.000 0.981 136 S CB -0.284 63.003 63.200 0.146 0.000 0.818 136 S HN 0.695 nan 8.310 nan 0.000 0.472 137 E N 1.001 121.258 120.200 0.095 0.000 2.106 137 E HA -0.076 4.274 4.350 0.000 0.000 0.192 137 E C 2.101 178.747 176.600 0.076 0.000 0.984 137 E CA 0.607 57.055 56.400 0.080 0.000 0.806 137 E CB -0.271 29.459 29.700 0.048 0.000 0.750 137 E HN 0.375 nan 8.360 nan 0.000 0.458 138 L N 0.882 122.135 121.223 0.051 0.000 2.012 138 L HA -0.216 4.124 4.340 0.000 0.000 0.210 138 L C 2.494 179.437 176.870 0.122 0.000 1.073 138 L CA 0.912 55.771 54.840 0.032 0.000 0.748 138 L CB -0.115 41.945 42.059 0.002 0.000 0.891 138 L HN 0.194 nan 8.230 nan 0.000 0.431 139 L N -0.895 120.391 121.223 0.104 0.000 2.056 139 L HA -0.212 4.128 4.340 0.000 0.000 0.207 139 L C 2.741 179.694 176.870 0.138 0.000 1.078 139 L CA 2.017 56.897 54.840 0.067 0.000 0.749 139 L CB -0.535 41.602 42.059 0.130 0.000 0.901 139 L HN 0.223 nan 8.230 nan 0.000 0.433 140 S N -0.943 114.897 115.700 0.234 0.000 2.370 140 S HA -0.273 4.197 4.470 0.000 0.000 0.226 140 S C 2.074 176.814 174.600 0.233 0.000 1.033 140 S CA 1.664 60.038 58.200 0.291 0.000 1.011 140 S CB -0.365 62.956 63.200 0.200 0.000 0.852 140 S HN 0.608 nan 8.310 nan 0.000 0.457 141 E N -0.642 119.675 120.200 0.195 0.000 2.077 141 E HA -0.184 4.167 4.350 0.000 0.000 0.193 141 E C 1.851 178.622 176.600 0.284 0.000 0.989 141 E CA 1.309 57.835 56.400 0.210 0.000 0.800 141 E CB -0.326 29.473 29.700 0.165 0.000 0.746 141 E HN 0.709 nan 8.360 nan 0.000 0.452 142 F N 0.174 120.208 119.950 0.140 0.000 2.095 142 F HA -0.245 4.282 4.527 0.001 0.000 0.298 142 F C 1.667 177.352 175.800 -0.192 0.000 1.104 142 F CA 1.492 59.427 58.000 -0.109 0.000 1.232 142 F CB -0.221 38.558 39.000 -0.367 0.000 0.987 142 F HN 0.005 nan 8.300 nan 0.000 0.475 143 F N 0.695 120.610 119.950 -0.057 0.000 2.234 143 F HA -0.075 4.452 4.527 0.000 0.000 0.299 143 F C 2.147 177.854 175.800 -0.155 0.000 1.087 143 F CA 0.947 58.829 58.000 -0.196 0.000 1.340 143 F CB -0.823 38.181 39.000 0.006 0.000 1.031 143 F HN -0.134 nan 8.300 nan 0.000 0.500 144 K N 0.480 120.938 120.400 0.097 0.000 2.366 144 K HA -0.072 4.248 4.320 0.000 0.000 0.198 144 K C 2.001 178.599 176.600 -0.004 0.000 1.044 144 K CA 0.485 56.805 56.287 0.055 0.000 0.973 144 K CB -0.218 32.330 32.500 0.081 0.000 0.767 144 K HN 0.291 nan 8.250 nan 0.000 0.475 145 K N 1.033 121.399 120.400 -0.058 0.000 2.076 145 K HA 0.038 4.358 4.320 0.000 0.000 0.204 145 K C 1.771 178.281 176.600 -0.150 0.000 1.051 145 K CA 0.508 56.746 56.287 -0.082 0.000 0.949 145 K CB 0.101 32.538 32.500 -0.105 0.000 0.726 145 K HN -0.001 nan 8.250 nan 0.000 0.443 146 L N 1.058 122.126 121.223 -0.259 0.000 2.551 146 L HA -0.043 4.297 4.340 0.000 0.000 0.228 146 L C 2.566 179.373 176.870 -0.106 0.000 1.153 146 L CA 0.365 55.068 54.840 -0.228 0.000 0.851 146 L CB -0.332 41.528 42.059 -0.332 0.000 0.959 146 L HN 0.260 nan 8.230 nan 0.000 0.451 147 R N 1.019 121.478 120.500 -0.068 0.000 2.055 147 R HA -0.119 4.221 4.340 0.000 0.000 0.228 147 R C 1.772 178.054 176.300 -0.029 0.000 1.143 147 R CA 1.917 57.998 56.100 -0.031 0.000 0.945 147 R CB -0.030 30.265 30.300 -0.009 0.000 0.841 147 R HN 0.314 nan 8.270 nan 0.000 0.429 148 N N 1.044 119.728 118.700 -0.027 0.000 2.459 148 N HA -0.128 4.613 4.740 0.000 0.000 0.181 148 N C 1.260 176.754 175.510 -0.027 0.000 1.046 148 N CA 0.778 53.816 53.050 -0.020 0.000 0.904 148 N CB -0.301 38.179 38.487 -0.011 0.000 0.964 148 N HN 0.327 nan 8.380 nan 0.000 0.444 149 N N 1.041 119.714 118.700 -0.044 0.000 2.309 149 N HA -0.100 4.640 4.740 0.000 0.000 0.182 149 N C -0.337 175.152 175.510 -0.035 0.000 1.018 149 N CA 0.565 53.586 53.050 -0.047 0.000 0.876 149 N CB 0.070 38.510 38.487 -0.078 0.000 0.972 149 N HN 0.085 nan 8.380 nan 0.000 0.434 150 I N 3.859 124.409 120.570 -0.033 0.000 2.363 150 I HA 0.157 4.328 4.170 0.000 0.000 0.292 150 I C 0.805 176.912 176.117 -0.016 0.000 1.075 150 I CA -0.247 61.039 61.300 -0.023 0.000 1.333 150 I CB -0.309 37.678 38.000 -0.021 0.000 1.415 150 I HN 0.065 nan 8.210 nan 0.000 0.502 151 I N 0.000 120.562 120.570 -0.013 0.000 2.984 151 I HA 0.000 4.170 4.170 0.000 0.000 0.288 151 I CA 0.000 61.294 61.300 -0.009 0.000 1.566 151 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 151 I HN 0.000 nan 8.210 nan 0.000 0.494