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 3kiy_1_C DATA FIRST_RESID 2 DATA SEQUENCE PKHGKRYRAL LEKVDPNKVY TIDEAARLVK ELATAKFDET VEVHAKLGID DATA SEQUENCE PRRSDQXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXNDKTGA IHAPVGKASF PPEKLADNIR AFIRALEAHK DATA SEQUENCE PEGAKGTFLR SVYVTTTMGP SVRINPHS 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.278 177.300 -0.036 0.000 1.155 2 P CA 0.000 63.091 63.100 -0.014 0.000 0.800 2 P CB 0.000 31.689 31.700 -0.019 0.000 0.726 3 K N -0.796 119.566 120.400 -0.064 0.000 2.770 3 K HA 0.226 4.546 4.320 0.000 0.000 0.195 3 K C 0.176 176.810 176.600 0.056 0.000 1.515 3 K CA 0.679 56.901 56.287 -0.109 0.000 1.199 3 K CB 1.090 33.386 32.500 -0.339 0.000 1.681 3 K HN 0.475 nan 8.250 nan 0.000 0.586 4 H N -1.569 117.468 119.070 -0.054 0.000 2.908 4 H HA 0.509 5.065 4.556 0.000 0.000 0.350 4 H C -0.039 175.287 175.328 -0.004 0.000 1.217 4 H CA -1.117 54.857 56.048 -0.123 0.000 1.168 4 H CB 1.838 31.428 29.762 -0.286 0.000 1.891 4 H HN 0.130 nan 8.280 nan 0.000 0.566 5 G N -0.209 108.686 108.800 0.158 0.000 2.557 5 G HA2 0.140 4.100 3.960 0.000 0.000 0.302 5 G HA3 0.140 4.100 3.960 0.000 0.000 0.302 5 G C 0.531 175.552 174.900 0.202 0.000 1.311 5 G CA -0.475 44.713 45.100 0.146 0.000 1.030 5 G HN 0.627 nan 8.290 nan 0.000 0.509 6 K N -0.679 119.800 120.400 0.133 0.000 2.076 6 K HA 0.010 4.330 4.320 0.000 0.000 0.204 6 K C 2.295 178.960 176.600 0.107 0.000 1.051 6 K CA 0.460 56.812 56.287 0.109 0.000 0.949 6 K CB -0.117 32.424 32.500 0.068 0.000 0.726 6 K HN 0.417 nan 8.250 nan 0.000 0.443 7 R N -0.506 120.058 120.500 0.107 0.000 2.261 7 R HA -0.207 4.133 4.340 0.000 0.000 0.236 7 R C 1.684 178.055 176.300 0.119 0.000 1.141 7 R CA 1.568 57.722 56.100 0.090 0.000 1.001 7 R CB -0.119 30.233 30.300 0.087 0.000 0.866 7 R HN 0.393 nan 8.270 nan 0.000 0.468 8 Y N -0.516 119.800 120.300 0.028 0.000 2.464 8 Y HA 0.107 4.657 4.550 -0.000 0.000 0.288 8 Y C 2.196 178.124 175.900 0.046 0.000 1.133 8 Y CA 0.528 58.646 58.100 0.030 0.000 1.223 8 Y CB -0.050 38.432 38.460 0.036 0.000 1.187 8 Y HN -0.168 nan 8.280 nan 0.000 0.539 9 R N 0.414 121.002 120.500 0.147 0.000 2.174 9 R HA -0.253 4.087 4.340 0.000 0.000 0.253 9 R C 2.066 178.339 176.300 -0.045 0.000 1.165 9 R CA 1.714 57.853 56.100 0.065 0.000 0.984 9 R CB -0.398 29.962 30.300 0.100 0.000 0.873 9 R HN 0.497 nan 8.270 nan 0.000 0.456 10 A N -0.112 122.678 122.820 -0.050 0.000 1.984 10 A HA 0.059 4.379 4.320 0.000 0.000 0.214 10 A C 1.928 179.451 177.584 -0.103 0.000 1.173 10 A CA 0.362 52.365 52.037 -0.055 0.000 0.673 10 A CB -0.099 18.886 19.000 -0.025 0.000 0.830 10 A HN 0.274 nan 8.150 nan 0.000 0.453 11 L N -0.296 120.826 121.223 -0.168 0.000 2.450 11 L HA -0.053 4.287 4.340 0.000 0.000 0.224 11 L C 1.662 178.382 176.870 -0.251 0.000 1.149 11 L CA 0.456 55.174 54.840 -0.203 0.000 0.816 11 L CB -0.488 41.424 42.059 -0.246 0.000 0.932 11 L HN 0.343 nan 8.230 nan 0.000 0.449 12 L N -0.584 120.472 121.223 -0.277 0.000 2.591 12 L HA 0.001 4.341 4.340 0.000 0.000 0.228 12 L C 1.891 178.706 176.870 -0.091 0.000 1.133 12 L CA 0.191 54.908 54.840 -0.206 0.000 0.880 12 L CB -0.080 41.871 42.059 -0.180 0.000 1.033 12 L HN 0.240 nan 8.230 nan 0.000 0.450 13 E N -0.029 120.126 120.200 -0.075 0.000 2.431 13 E HA 0.024 4.374 4.350 0.000 0.000 0.200 13 E C 0.828 177.417 176.600 -0.019 0.000 0.995 13 E CA 0.311 56.691 56.400 -0.033 0.000 0.915 13 E CB 0.356 30.040 29.700 -0.026 0.000 0.930 13 E HN 0.281 nan 8.360 nan 0.000 0.496 14 K N 1.057 121.438 120.400 -0.032 0.000 2.675 14 K HA 0.164 4.484 4.320 0.000 0.000 0.213 14 K C -0.143 176.464 176.600 0.012 0.000 1.074 14 K CA -0.125 56.158 56.287 -0.008 0.000 1.172 14 K CB 0.683 33.170 32.500 -0.021 0.000 0.927 14 K HN -0.075 nan 8.250 nan 0.000 0.471 15 V N -3.582 116.344 119.914 0.021 0.000 3.147 15 V HA 0.369 4.489 4.120 0.000 0.000 0.299 15 V C -1.701 174.454 176.094 0.101 0.000 1.302 15 V CA -1.361 60.969 62.300 0.051 0.000 1.015 15 V CB 2.132 33.909 31.823 -0.077 0.000 1.086 15 V HN -0.056 nan 8.190 nan 0.000 0.437 16 D N 3.891 124.426 120.400 0.225 0.000 2.317 16 D HA 0.569 5.209 4.640 0.000 0.000 0.234 16 D C -0.950 175.419 176.300 0.116 0.000 1.112 16 D CA -1.819 52.281 54.000 0.167 0.000 0.840 16 D CB 2.105 43.020 40.800 0.192 0.000 1.078 16 D HN 0.510 nan 8.370 nan 0.000 0.486 17 P HA -0.149 nan 4.420 nan 0.000 0.219 17 P C -0.624 176.712 177.300 0.059 0.000 1.144 17 P CA 0.946 64.080 63.100 0.057 0.000 0.806 17 P CB 0.052 31.782 31.700 0.049 0.000 0.771 18 N N -0.618 118.121 118.700 0.065 0.000 2.685 18 N HA 0.274 5.014 4.740 0.000 0.000 0.252 18 N C -0.945 174.601 175.510 0.060 0.000 1.261 18 N CA -0.439 52.642 53.050 0.052 0.000 0.768 18 N CB 1.518 40.028 38.487 0.037 0.000 1.304 18 N HN 0.067 nan 8.380 nan 0.000 0.536 19 K N 1.010 121.472 120.400 0.102 0.000 2.583 19 K HA 0.218 4.538 4.320 0.000 0.000 0.260 19 K C -1.749 174.968 176.600 0.194 0.000 0.931 19 K CA -0.567 55.777 56.287 0.096 0.000 0.849 19 K CB 2.115 34.640 32.500 0.041 0.000 1.347 19 K HN 0.048 nan 8.250 nan 0.000 0.425 20 V N 4.106 124.066 119.914 0.078 0.000 2.546 20 V HA 0.348 4.468 4.120 0.000 0.000 0.284 20 V C -0.661 175.515 176.094 0.137 0.000 1.050 20 V CA -0.145 62.229 62.300 0.122 0.000 0.981 20 V CB 0.379 32.220 31.823 0.030 0.000 0.990 20 V HN 0.560 nan 8.190 nan 0.000 0.474 21 Y N 1.457 121.731 120.300 -0.044 0.000 2.587 21 Y HA 0.606 5.156 4.550 -0.000 0.000 0.337 21 Y C 0.840 176.735 175.900 -0.009 0.000 1.065 21 Y CA -1.062 57.024 58.100 -0.024 0.000 1.126 21 Y CB 1.723 40.168 38.460 -0.026 0.000 1.279 21 Y HN 0.758 nan 8.280 nan 0.000 0.489 22 T N -2.299 112.338 114.554 0.138 0.000 2.849 22 T HA 0.425 4.775 4.350 0.000 0.000 0.276 22 T C 0.839 175.599 174.700 0.099 0.000 0.971 22 T CA -0.620 61.533 62.100 0.089 0.000 0.949 22 T CB 0.571 69.468 68.868 0.047 0.000 1.093 22 T HN 0.530 nan 8.240 nan 0.000 0.545 23 I N 0.716 121.330 120.570 0.074 0.000 3.444 23 I HA 0.011 4.181 4.170 0.000 0.000 0.287 23 I C 0.979 177.131 176.117 0.059 0.000 1.302 23 I CA 0.394 61.734 61.300 0.067 0.000 1.368 23 I CB -0.435 37.599 38.000 0.057 0.000 1.048 23 I HN 0.611 nan 8.210 nan 0.000 0.487 24 D N 1.093 121.529 120.400 0.060 0.000 2.735 24 D HA -0.087 4.553 4.640 0.000 0.000 0.267 24 D C 1.761 178.099 176.300 0.063 0.000 1.081 24 D CA 0.737 54.767 54.000 0.051 0.000 0.980 24 D CB -0.333 40.489 40.800 0.037 0.000 1.129 24 D HN 0.438 nan 8.370 nan 0.000 0.459 25 E N 1.520 121.768 120.200 0.081 0.000 2.463 25 E HA -0.028 4.322 4.350 0.000 0.000 0.201 25 E C 1.572 178.270 176.600 0.163 0.000 1.045 25 E CA 0.772 57.242 56.400 0.117 0.000 0.872 25 E CB 0.053 29.823 29.700 0.118 0.000 0.797 25 E HN 0.143 nan 8.360 nan 0.000 0.538 26 A N 2.102 124.997 122.820 0.126 0.000 1.878 26 A HA 0.365 4.685 4.320 0.000 0.000 0.215 26 A C 2.462 180.070 177.584 0.039 0.000 1.310 26 A CA 0.754 52.836 52.037 0.075 0.000 0.612 26 A CB -0.855 18.185 19.000 0.067 0.000 0.989 26 A HN 0.320 nan 8.150 nan 0.000 0.472 27 A N -0.744 122.101 122.820 0.041 0.000 2.234 27 A HA -0.129 4.191 4.320 0.000 0.000 0.216 27 A C 2.103 179.706 177.584 0.031 0.000 1.167 27 A CA 1.638 53.694 52.037 0.031 0.000 0.698 27 A CB -0.512 18.512 19.000 0.039 0.000 0.779 27 A HN 0.534 nan 8.150 nan 0.000 0.475 28 R N -1.217 119.305 120.500 0.037 0.000 2.146 28 R HA 0.260 4.600 4.340 0.000 0.000 0.206 28 R C 1.758 178.074 176.300 0.028 0.000 1.049 28 R CA 0.440 56.561 56.100 0.034 0.000 1.029 28 R CB -0.135 30.190 30.300 0.041 0.000 0.949 28 R HN 0.503 nan 8.270 nan 0.000 0.471 29 L N 1.142 122.384 121.223 0.033 0.000 2.492 29 L HA 0.014 4.354 4.340 0.000 0.000 0.223 29 L C 1.503 178.366 176.870 -0.012 0.000 1.132 29 L CA 0.267 55.118 54.840 0.019 0.000 0.850 29 L CB 0.368 42.448 42.059 0.035 0.000 0.966 29 L HN 0.032 nan 8.230 nan 0.000 0.454 30 V N -0.505 119.401 119.914 -0.013 0.000 2.759 30 V HA -0.192 3.928 4.120 0.000 0.000 0.256 30 V C 2.403 178.478 176.094 -0.032 0.000 1.080 30 V CA 1.101 63.383 62.300 -0.029 0.000 1.101 30 V CB -0.666 31.140 31.823 -0.029 0.000 0.698 30 V HN 0.370 nan 8.190 nan 0.000 0.477 31 K N 1.148 121.538 120.400 -0.018 0.000 2.001 31 K HA -0.130 4.190 4.320 0.000 0.000 0.208 31 K C 2.098 178.683 176.600 -0.026 0.000 1.048 31 K CA 1.673 57.949 56.287 -0.018 0.000 0.932 31 K CB -0.410 32.089 32.500 -0.002 0.000 0.715 31 K HN 0.751 nan 8.250 nan 0.000 0.437 32 E N 0.934 121.122 120.200 -0.020 0.000 2.358 32 E HA -0.079 4.271 4.350 0.000 0.000 0.195 32 E C 1.807 178.387 176.600 -0.033 0.000 1.010 32 E CA 0.570 56.956 56.400 -0.022 0.000 0.856 32 E CB -0.190 29.502 29.700 -0.014 0.000 0.795 32 E HN 0.229 nan 8.360 nan 0.000 0.504 33 L N 0.606 121.805 121.223 -0.040 0.000 2.567 33 L HA 0.219 4.559 4.340 0.000 0.000 0.225 33 L C 1.394 178.238 176.870 -0.044 0.000 1.119 33 L CA 0.166 54.977 54.840 -0.048 0.000 0.871 33 L CB 0.186 42.211 42.059 -0.057 0.000 1.036 33 L HN 0.057 nan 8.230 nan 0.000 0.459 34 A N 0.371 123.156 122.820 -0.058 0.000 3.293 34 A HA 0.250 4.570 4.320 0.000 0.000 0.282 34 A C 0.990 178.513 177.584 -0.100 0.000 1.394 34 A CA -0.305 51.676 52.037 -0.093 0.000 1.118 34 A CB -0.773 18.158 19.000 -0.115 0.000 1.133 34 A HN 0.262 nan 8.150 nan 0.000 0.627 35 T N -1.123 113.394 114.554 -0.063 0.000 3.467 35 T HA 0.542 4.892 4.350 0.000 0.000 0.232 35 T C 0.446 175.122 174.700 -0.041 0.000 0.876 35 T CA 0.313 62.386 62.100 -0.044 0.000 0.939 35 T CB -0.304 68.556 68.868 -0.014 0.000 1.165 35 T HN 0.636 nan 8.240 nan 0.000 0.615 36 A N 1.208 123.960 122.820 -0.113 0.000 2.282 36 A HA 0.572 4.892 4.320 0.000 0.000 0.319 36 A C 0.886 178.456 177.584 -0.023 0.000 1.121 36 A CA -1.047 50.940 52.037 -0.083 0.000 0.836 36 A CB 0.845 19.654 19.000 -0.319 0.000 1.146 36 A HN 0.467 nan 8.150 nan 0.000 0.494 37 K N 0.149 120.645 120.400 0.160 0.000 2.668 37 K HA 0.144 4.464 4.320 0.000 0.000 0.204 37 K C -0.690 176.077 176.600 0.279 0.000 1.016 37 K CA 0.385 56.777 56.287 0.175 0.000 1.131 37 K CB -0.681 31.913 32.500 0.157 0.000 0.891 37 K HN 0.588 nan 8.250 nan 0.000 0.499 38 F N -3.313 116.642 119.950 0.008 0.000 3.049 38 F HA 0.364 4.891 4.527 -0.000 0.000 0.329 38 F C -1.048 174.758 175.800 0.010 0.000 1.208 38 F CA -1.733 56.272 58.000 0.008 0.000 0.956 38 F CB 0.572 39.574 39.000 0.003 0.000 1.469 38 F HN -0.336 nan 8.300 nan 0.000 0.516 39 D N 2.185 122.607 120.400 0.036 0.000 2.422 39 D HA 0.107 4.747 4.640 0.000 0.000 0.227 39 D C -0.363 175.762 176.300 -0.293 0.000 1.190 39 D CA 0.142 54.085 54.000 -0.094 0.000 0.905 39 D CB 0.469 41.313 40.800 0.073 0.000 1.034 39 D HN 0.377 nan 8.370 nan 0.000 0.507 40 E N 1.199 121.100 120.200 -0.499 0.000 2.436 40 E HA 0.025 4.375 4.350 0.000 0.000 0.262 40 E C -0.138 176.332 176.600 -0.217 0.000 1.063 40 E CA 0.559 56.692 56.400 -0.446 0.000 0.944 40 E CB 0.752 30.241 29.700 -0.352 0.000 0.950 40 E HN 0.245 nan 8.360 nan 0.000 0.444 41 T N 1.828 116.296 114.554 -0.144 0.000 2.963 41 T HA 0.234 4.584 4.350 0.000 0.000 0.343 41 T C -0.114 174.506 174.700 -0.133 0.000 1.146 41 T CA -0.559 61.459 62.100 -0.136 0.000 1.016 41 T CB 0.482 69.303 68.868 -0.079 0.000 1.046 41 T HN 0.117 nan 8.240 nan 0.000 0.496 42 V N 5.247 125.063 119.914 -0.163 0.000 2.557 42 V HA 0.098 4.218 4.120 0.000 0.000 0.301 42 V C 0.736 176.753 176.094 -0.128 0.000 1.026 42 V CA 0.038 62.265 62.300 -0.123 0.000 1.137 42 V CB -0.408 31.341 31.823 -0.124 0.000 0.917 42 V HN 0.840 nan 8.190 nan 0.000 0.484 43 E N 4.183 124.328 120.200 -0.092 0.000 2.256 43 E HA 0.709 5.059 4.350 0.000 0.000 0.267 43 E C -1.640 174.899 176.600 -0.102 0.000 0.892 43 E CA -1.007 55.307 56.400 -0.143 0.000 0.775 43 E CB 2.414 32.007 29.700 -0.177 0.000 1.207 43 E HN 0.285 nan 8.360 nan 0.000 0.420 44 V N 3.073 122.928 119.914 -0.098 0.000 2.334 44 V HA 0.217 4.337 4.120 0.000 0.000 0.281 44 V C -0.572 175.535 176.094 0.022 0.000 1.016 44 V CA -0.726 61.614 62.300 0.065 0.000 0.832 44 V CB 0.660 32.658 31.823 0.292 0.000 0.999 44 V HN 0.635 nan 8.190 nan 0.000 0.439 45 H N 3.609 122.796 119.070 0.194 0.000 2.476 45 H HA 0.811 5.367 4.556 0.000 0.000 0.328 45 H C -0.081 175.315 175.328 0.115 0.000 1.073 45 H CA -0.163 55.993 56.048 0.179 0.000 1.229 45 H CB 2.194 32.046 29.762 0.150 0.000 1.432 45 H HN 0.762 nan 8.280 nan 0.000 0.477 46 A N 3.239 126.147 122.820 0.148 0.000 2.488 46 A HA 0.405 4.725 4.320 0.000 0.000 0.298 46 A C -0.622 176.923 177.584 -0.065 0.000 1.044 46 A CA -0.834 51.229 52.037 0.044 0.000 0.693 46 A CB 1.868 20.861 19.000 -0.012 0.000 1.272 46 A HN 0.487 nan 8.150 nan 0.000 0.402 47 K N 1.481 121.840 120.400 -0.069 0.000 2.205 47 K HA 0.654 4.974 4.320 0.000 0.000 0.279 47 K C -0.757 175.716 176.600 -0.211 0.000 1.027 47 K CA -0.175 56.034 56.287 -0.130 0.000 0.932 47 K CB 0.348 32.797 32.500 -0.085 0.000 1.032 47 K HN 0.497 nan 8.250 nan 0.000 0.466 48 L N 1.357 122.407 121.223 -0.289 0.000 2.421 48 L HA 0.580 4.920 4.340 0.000 0.000 0.267 48 L C 1.028 177.725 176.870 -0.289 0.000 1.036 48 L CA -0.307 54.248 54.840 -0.475 0.000 0.829 48 L CB 1.348 43.002 42.059 -0.676 0.000 1.437 48 L HN 0.784 nan 8.230 nan 0.000 0.488 49 G N 0.146 108.779 108.800 -0.278 0.000 4.912 49 G HA2 0.550 4.510 3.960 0.000 0.000 0.307 49 G HA3 0.550 4.510 3.960 0.000 0.000 0.307 49 G C -0.757 174.165 174.900 0.036 0.000 1.381 49 G CA 0.102 45.169 45.100 -0.054 0.000 1.057 49 G HN 0.275 nan 8.290 nan 0.000 0.593 50 I N -2.759 117.810 120.570 -0.002 0.000 2.740 50 I HA 0.577 4.747 4.170 0.000 0.000 0.303 50 I C -1.032 175.095 176.117 0.017 0.000 1.044 50 I CA -2.579 58.752 61.300 0.053 0.000 1.064 50 I CB 1.962 40.017 38.000 0.092 0.000 1.249 50 I HN -0.098 nan 8.210 nan 0.000 0.433 51 D N 6.188 126.604 120.400 0.027 0.000 2.336 51 D HA 0.337 4.977 4.640 0.000 0.000 0.249 51 D C -1.540 174.767 176.300 0.012 0.000 1.213 51 D CA -1.883 52.126 54.000 0.014 0.000 0.870 51 D CB 1.272 42.082 40.800 0.017 0.000 1.076 51 D HN 0.359 nan 8.370 nan 0.000 0.483 52 P HA -0.257 nan 4.420 nan 0.000 0.213 52 P C 0.915 178.219 177.300 0.007 0.000 1.176 52 P CA 1.267 64.367 63.100 0.000 0.000 0.919 52 P CB -0.053 31.641 31.700 -0.009 0.000 0.791 53 R N -0.567 119.937 120.500 0.006 0.000 2.362 53 R HA 0.025 4.365 4.340 0.000 0.000 0.204 53 R C 0.522 176.829 176.300 0.011 0.000 1.088 53 R CA 0.378 56.483 56.100 0.008 0.000 1.121 53 R CB -0.991 29.312 30.300 0.005 0.000 0.954 53 R HN 0.074 nan 8.270 nan 0.000 0.478 54 R N 1.428 121.937 120.500 0.015 0.000 2.220 54 R HA 0.091 4.431 4.340 0.000 0.000 0.340 54 R C 0.542 176.855 176.300 0.021 0.000 1.076 54 R CA -0.057 56.053 56.100 0.018 0.000 0.920 54 R CB 1.180 31.494 30.300 0.023 0.000 1.062 54 R HN 0.115 nan 8.270 nan 0.000 0.469 55 S N 1.977 117.688 115.700 0.017 0.000 2.423 55 S HA -0.160 4.310 4.470 0.000 0.000 0.238 55 S C 0.635 175.248 174.600 0.022 0.000 1.028 55 S CA 1.750 59.961 58.200 0.018 0.000 1.000 55 S CB 0.043 63.251 63.200 0.014 0.000 0.797 55 S HN 0.677 nan 8.310 nan 0.000 0.487 56 D N 0.399 120.812 120.400 0.023 0.000 3.018 56 D HA 0.326 4.965 4.640 0.000 0.000 0.331 56 D C -0.025 176.295 176.300 0.034 0.000 1.334 56 D CA -0.258 53.757 54.000 0.025 0.000 0.900 56 D CB 0.162 40.972 40.800 0.018 0.000 1.059 56 D HN 0.360 nan 8.370 nan 0.000 0.498 167 D N -1.280 119.107 120.400 -0.021 0.000 2.529 167 D HA 0.293 4.933 4.640 0.000 0.000 0.273 167 D C 0.411 176.705 176.300 -0.008 0.000 1.197 167 D CA -0.546 53.457 54.000 0.005 0.000 1.070 167 D CB 0.808 41.614 40.800 0.010 0.000 1.134 167 D HN 0.654 nan 8.370 nan 0.000 0.590 168 K N -1.521 118.879 120.400 -0.001 0.000 2.665 168 K HA 0.090 4.410 4.320 0.000 0.000 0.214 168 K C 0.362 176.954 176.600 -0.014 0.000 1.032 168 K CA 0.045 56.330 56.287 -0.003 0.000 1.198 168 K CB -0.563 31.939 32.500 0.003 0.000 0.941 168 K HN 0.484 nan 8.250 nan 0.000 0.491 169 T N -3.726 110.810 114.554 -0.029 0.000 3.399 169 T HA 0.255 4.605 4.350 0.000 0.000 0.305 169 T C 0.918 175.581 174.700 -0.062 0.000 0.983 169 T CA -0.007 62.069 62.100 -0.040 0.000 0.967 169 T CB 0.447 69.291 68.868 -0.041 0.000 1.186 169 T HN 0.361 nan 8.240 nan 0.000 0.504 170 G N 0.985 109.745 108.800 -0.065 0.000 2.249 170 G HA2 0.059 4.019 3.960 0.000 0.000 0.273 170 G HA3 0.059 4.019 3.960 0.000 0.000 0.273 170 G C 0.208 175.020 174.900 -0.146 0.000 1.036 170 G CA -0.076 44.968 45.100 -0.094 0.000 0.824 170 G HN 1.578 nan 8.290 nan 0.000 0.504 171 A N -0.222 122.495 122.820 -0.173 0.000 2.409 171 A HA 0.779 5.098 4.320 0.000 0.000 0.300 171 A C 0.022 177.357 177.584 -0.415 0.000 1.273 171 A CA -0.450 51.432 52.037 -0.259 0.000 0.774 171 A CB 0.929 19.781 19.000 -0.245 0.000 1.144 171 A HN 0.896 nan 8.150 nan 0.000 0.472 172 I N 2.908 123.285 120.570 -0.321 0.000 2.783 172 I HA 0.686 4.856 4.170 0.000 0.000 0.312 172 I C -0.206 175.815 176.117 -0.160 0.000 0.988 172 I CA -0.405 60.752 61.300 -0.238 0.000 1.182 172 I CB 1.094 39.043 38.000 -0.084 0.000 1.368 172 I HN 0.906 nan 8.210 nan 0.000 0.511 173 H N 3.685 122.827 119.070 0.120 0.000 3.057 173 H HA 0.700 5.256 4.556 0.000 0.000 0.308 173 H C -1.801 173.579 175.328 0.088 0.000 1.276 173 H CA -1.304 54.812 56.048 0.114 0.000 1.325 173 H CB 0.787 30.655 29.762 0.176 0.000 1.963 173 H HN 0.777 nan 8.280 nan 0.000 0.524 174 A N 1.896 124.804 122.820 0.148 0.000 2.597 174 A HA 0.624 4.944 4.320 0.000 0.000 0.292 174 A C -3.274 174.141 177.584 -0.282 0.000 1.057 174 A CA -1.318 50.666 52.037 -0.089 0.000 0.674 174 A CB 1.903 20.854 19.000 -0.082 0.000 1.278 174 A HN 0.485 nan 8.150 nan 0.000 0.416 175 P HA 0.563 nan 4.420 nan 0.000 0.290 175 P C -0.324 176.759 177.300 -0.361 0.000 1.275 175 P CA -0.400 62.527 63.100 -0.289 0.000 0.841 175 P CB 1.666 33.242 31.700 -0.207 0.000 1.042 176 V N -1.360 118.362 119.914 -0.321 0.000 3.301 176 V HA 0.739 4.859 4.120 0.000 0.000 0.477 176 V C 0.017 175.953 176.094 -0.263 0.000 1.564 176 V CA 0.066 62.187 62.300 -0.299 0.000 1.946 176 V CB 0.217 31.840 31.823 -0.335 0.000 1.281 176 V HN 0.887 nan 8.190 nan 0.000 0.655 177 G N 0.160 108.734 108.800 -0.376 0.000 2.341 177 G HA2 0.608 4.568 3.960 0.000 0.000 0.299 177 G HA3 0.608 4.568 3.960 0.000 0.000 0.299 177 G C -2.102 172.308 174.900 -0.816 0.000 1.274 177 G CA -0.655 44.067 45.100 -0.630 0.000 0.853 177 G HN 0.195 nan 8.290 nan 0.000 0.493 178 K N -1.149 118.692 120.400 -0.932 0.000 2.556 178 K HA 0.659 4.979 4.320 0.000 0.000 0.274 178 K C 0.608 177.084 176.600 -0.208 0.000 0.966 178 K CA -0.213 55.746 56.287 -0.546 0.000 0.865 178 K CB 1.719 33.884 32.500 -0.560 0.000 1.444 178 K HN 0.968 nan 8.250 nan 0.000 0.433 179 A N 0.487 123.230 122.820 -0.129 0.000 2.259 179 A HA -0.134 4.186 4.320 0.000 0.000 0.212 179 A C 1.476 179.068 177.584 0.013 0.000 1.178 179 A CA 2.189 54.180 52.037 -0.076 0.000 0.734 179 A CB -0.614 18.305 19.000 -0.135 0.000 0.774 179 A HN 0.691 nan 8.150 nan 0.000 0.481 180 S N -1.429 114.344 115.700 0.122 0.000 2.655 180 S HA 0.283 4.753 4.470 0.000 0.000 0.231 180 S C 0.387 175.135 174.600 0.247 0.000 1.044 180 S CA -0.473 57.832 58.200 0.176 0.000 0.910 180 S CB -0.580 62.739 63.200 0.198 0.000 0.833 180 S HN 0.162 nan 8.310 nan 0.000 0.581 181 F N 4.331 124.267 119.950 -0.023 0.000 2.452 181 F HA 0.137 4.664 4.527 0.000 0.000 0.403 181 F C -2.233 173.558 175.800 -0.014 0.000 0.972 181 F CA -1.652 56.338 58.000 -0.018 0.000 1.194 181 F CB -1.144 37.844 39.000 -0.020 0.000 0.908 181 F HN 0.123 nan 8.300 nan 0.000 0.555 182 P HA -0.059 nan 4.420 nan 0.000 0.264 182 P C -1.961 175.384 177.300 0.076 0.000 1.179 182 P CA -0.519 62.620 63.100 0.066 0.000 0.763 182 P CB 0.218 31.934 31.700 0.027 0.000 0.806 183 P HA -0.143 nan 4.420 nan 0.000 0.226 183 P C 0.527 177.854 177.300 0.045 0.000 1.146 183 P CA 1.401 64.528 63.100 0.046 0.000 0.773 183 P CB 0.135 31.855 31.700 0.034 0.000 0.772 184 E N -1.681 118.545 120.200 0.043 0.000 2.447 184 E HA 0.044 4.394 4.350 0.000 0.000 0.204 184 E C 1.358 177.986 176.600 0.047 0.000 0.977 184 E CA 0.468 56.891 56.400 0.038 0.000 0.950 184 E CB -0.102 29.614 29.700 0.026 0.000 0.975 184 E HN 0.022 nan 8.360 nan 0.000 0.496 185 K N -0.116 120.322 120.400 0.064 0.000 2.404 185 K HA 0.256 4.576 4.320 0.000 0.000 0.194 185 K C 1.203 177.877 176.600 0.123 0.000 1.023 185 K CA 0.187 56.524 56.287 0.084 0.000 1.094 185 K CB 0.381 32.926 32.500 0.076 0.000 0.841 185 K HN 0.072 nan 8.250 nan 0.000 0.523 186 L N -0.884 120.400 121.223 0.102 0.000 2.221 186 L HA 0.144 4.484 4.340 0.000 0.000 0.202 186 L C 1.840 178.744 176.870 0.056 0.000 1.074 186 L CA 0.539 55.424 54.840 0.075 0.000 0.795 186 L CB -0.221 41.868 42.059 0.049 0.000 0.960 186 L HN 0.069 nan 8.230 nan 0.000 0.458 187 A N -0.649 122.204 122.820 0.055 0.000 2.259 187 A HA -0.168 4.152 4.320 0.000 0.000 0.212 187 A C 1.547 179.162 177.584 0.051 0.000 1.178 187 A CA 1.191 53.258 52.037 0.051 0.000 0.734 187 A CB -0.418 18.609 19.000 0.045 0.000 0.774 187 A HN 0.346 nan 8.150 nan 0.000 0.481 188 D N -0.680 119.754 120.400 0.056 0.000 2.327 188 D HA -0.011 4.629 4.640 0.000 0.000 0.205 188 D C 0.497 176.833 176.300 0.060 0.000 0.989 188 D CA 0.619 54.651 54.000 0.054 0.000 0.873 188 D CB 0.032 40.864 40.800 0.054 0.000 0.955 188 D HN 0.408 nan 8.370 nan 0.000 0.515 189 N N -0.078 118.658 118.700 0.061 0.000 2.204 189 N HA 0.117 4.857 4.740 0.000 0.000 0.219 189 N C 1.076 176.648 175.510 0.103 0.000 1.151 189 N CA -0.039 53.047 53.050 0.059 0.000 0.867 189 N CB 0.937 39.428 38.487 0.006 0.000 1.043 189 N HN 0.048 nan 8.380 nan 0.000 0.516 190 I N -0.236 120.396 120.570 0.103 0.000 3.039 190 I HA 0.107 4.277 4.170 0.000 0.000 0.270 190 I C 1.697 177.885 176.117 0.119 0.000 1.150 190 I CA 0.728 62.106 61.300 0.130 0.000 1.448 190 I CB -0.178 37.875 38.000 0.090 0.000 1.197 190 I HN 0.083 nan 8.210 nan 0.000 0.450 191 R N 0.687 121.235 120.500 0.080 0.000 2.240 191 R HA 0.135 4.475 4.340 0.000 0.000 0.203 191 R C 1.982 178.319 176.300 0.061 0.000 1.011 191 R CA 0.920 57.049 56.100 0.049 0.000 1.007 191 R CB 0.134 30.450 30.300 0.027 0.000 0.911 191 R HN 0.251 nan 8.270 nan 0.000 0.468 192 A N 0.016 122.894 122.820 0.097 0.000 2.044 192 A HA -0.028 4.292 4.320 0.000 0.000 0.213 192 A C 1.572 179.269 177.584 0.189 0.000 1.169 192 A CA 0.242 52.344 52.037 0.109 0.000 0.724 192 A CB -0.142 18.913 19.000 0.091 0.000 0.840 192 A HN 0.245 nan 8.150 nan 0.000 0.463 193 F N 0.660 120.618 119.950 0.013 0.000 2.335 193 F HA 0.053 4.580 4.527 0.000 0.000 0.296 193 F C 1.791 177.609 175.800 0.030 0.000 1.091 193 F CA 0.162 58.170 58.000 0.013 0.000 1.399 193 F CB -0.065 38.938 39.000 0.004 0.000 1.067 193 F HN 0.081 nan 8.300 nan 0.000 0.520 194 I N 0.578 121.164 120.570 0.028 0.000 2.133 194 I HA -0.208 3.962 4.170 0.000 0.000 0.238 194 I C 2.158 178.262 176.117 -0.022 0.000 1.074 194 I CA 1.268 62.534 61.300 -0.056 0.000 1.342 194 I CB -1.285 36.713 38.000 -0.003 0.000 1.053 194 I HN 0.076 nan 8.210 nan 0.000 0.404 195 R N 0.594 121.100 120.500 0.010 0.000 2.357 195 R HA 0.018 4.358 4.340 0.000 0.000 0.202 195 R C 1.819 178.147 176.300 0.047 0.000 1.047 195 R CA 0.730 56.840 56.100 0.017 0.000 1.034 195 R CB -0.124 30.183 30.300 0.012 0.000 0.875 195 R HN 0.357 nan 8.270 nan 0.000 0.473 196 A N 0.269 123.121 122.820 0.053 0.000 2.035 196 A HA 0.110 4.430 4.320 0.000 0.000 0.208 196 A C 1.877 179.479 177.584 0.031 0.000 1.206 196 A CA 0.129 52.212 52.037 0.077 0.000 0.773 196 A CB 0.136 19.225 19.000 0.148 0.000 0.878 196 A HN 0.124 nan 8.150 nan 0.000 0.469 197 L N -0.409 120.791 121.223 -0.039 0.000 2.049 197 L HA -0.063 4.277 4.340 0.000 0.000 0.203 197 L C 2.283 179.210 176.870 0.095 0.000 1.074 197 L CA 1.253 56.089 54.840 -0.008 0.000 0.749 197 L CB -0.747 41.258 42.059 -0.091 0.000 0.907 197 L HN 0.353 nan 8.230 nan 0.000 0.439 198 E N 0.797 121.034 120.200 0.062 0.000 2.273 198 E HA -0.223 4.127 4.350 0.000 0.000 0.198 198 E C 1.783 178.357 176.600 -0.044 0.000 1.002 198 E CA 1.055 57.449 56.400 -0.010 0.000 0.828 198 E CB -0.221 29.493 29.700 0.023 0.000 0.747 198 E HN 0.499 nan 8.360 nan 0.000 0.491 199 A N 0.410 123.267 122.820 0.062 0.000 2.276 199 A HA 0.001 4.321 4.320 0.000 0.000 0.212 199 A C 0.262 177.896 177.584 0.084 0.000 1.230 199 A CA 0.315 52.399 52.037 0.079 0.000 0.844 199 A CB -0.151 18.936 19.000 0.144 0.000 0.860 199 A HN 0.157 nan 8.150 nan 0.000 0.486 200 H N -1.086 117.920 119.070 -0.107 0.000 2.750 200 H HA 0.227 4.783 4.556 -0.000 0.000 0.239 200 H C -0.150 175.068 175.328 -0.183 0.000 1.210 200 H CA -0.460 55.535 56.048 -0.088 0.000 0.936 200 H CB 0.204 29.965 29.762 -0.001 0.000 2.074 200 H HN 0.313 nan 8.280 nan 0.000 0.622 201 K N 2.526 122.740 120.400 -0.310 0.000 2.316 201 K HA 0.214 4.534 4.320 0.000 0.000 0.289 201 K C -2.261 174.202 176.600 -0.229 0.000 1.070 201 K CA -1.606 54.352 56.287 -0.548 0.000 0.928 201 K CB 0.507 32.516 32.500 -0.820 0.000 1.039 201 K HN 0.057 nan 8.250 nan 0.000 0.480 202 P HA -0.072 nan 4.420 nan 0.000 0.271 202 P C 0.495 177.770 177.300 -0.043 0.000 1.233 202 P CA -0.302 62.780 63.100 -0.030 0.000 0.795 202 P CB 0.608 32.330 31.700 0.037 0.000 0.936 203 E N 0.886 121.070 120.200 -0.027 0.000 1.993 203 E HA -0.097 4.253 4.350 0.000 0.000 0.198 203 E C 1.607 178.201 176.600 -0.010 0.000 0.999 203 E CA 1.704 58.090 56.400 -0.024 0.000 0.850 203 E CB -1.177 28.513 29.700 -0.017 0.000 0.796 203 E HN 0.641 nan 8.360 nan 0.000 0.482 204 G N 0.790 109.592 108.800 0.003 0.000 3.263 204 G HA2 0.230 4.190 3.960 0.000 0.000 0.246 204 G HA3 0.230 4.190 3.960 0.000 0.000 0.246 204 G C -0.171 174.745 174.900 0.027 0.000 0.982 204 G CA 0.423 45.530 45.100 0.012 0.000 1.897 204 G HN 0.220 nan 8.290 nan 0.000 0.624 205 A N 1.849 124.689 122.820 0.032 0.000 2.412 205 A HA 0.573 4.893 4.320 0.000 0.000 0.334 205 A C 0.454 178.079 177.584 0.068 0.000 1.419 205 A CA -0.866 51.213 52.037 0.070 0.000 0.930 205 A CB 0.227 19.288 19.000 0.101 0.000 1.149 205 A HN 0.516 nan 8.150 nan 0.000 0.515 206 K N 2.048 122.482 120.400 0.057 0.000 2.213 206 K HA 0.754 5.074 4.320 0.000 0.000 0.270 206 K C 0.101 176.734 176.600 0.055 0.000 1.002 206 K CA -0.192 56.124 56.287 0.047 0.000 0.868 206 K CB 1.499 34.016 32.500 0.029 0.000 1.093 206 K HN 1.343 nan 8.250 nan 0.000 0.454 207 G N 1.342 110.177 108.800 0.058 0.000 2.402 207 G HA2 -0.091 3.869 3.960 0.000 0.000 0.666 207 G HA3 -0.091 3.869 3.960 0.000 0.000 0.666 207 G C -0.823 174.124 174.900 0.078 0.000 1.402 207 G CA -1.210 43.921 45.100 0.052 0.000 0.920 207 G HN 0.488 nan 8.290 nan 0.000 0.651 208 T N 2.119 116.706 114.554 0.055 0.000 2.822 208 T HA 0.114 4.464 4.350 0.000 0.000 0.288 208 T C 1.250 176.012 174.700 0.103 0.000 0.991 208 T CA 0.778 62.919 62.100 0.068 0.000 1.176 208 T CB 0.515 69.397 68.868 0.024 0.000 0.951 208 T HN 0.657 nan 8.240 nan 0.000 0.526 209 F N 3.175 123.121 119.950 -0.008 0.000 2.186 209 F HA 0.126 4.653 4.527 -0.000 0.000 0.299 209 F C 1.252 177.047 175.800 -0.008 0.000 1.090 209 F CA 1.089 59.086 58.000 -0.005 0.000 1.307 209 F CB 0.009 39.010 39.000 0.002 0.000 1.019 209 F HN 0.452 nan 8.300 nan 0.000 0.489 210 L N 1.075 122.331 121.223 0.055 0.000 2.783 210 L HA 0.241 4.580 4.340 0.000 0.000 0.235 210 L C 1.605 178.455 176.870 -0.033 0.000 1.260 210 L CA -0.137 54.690 54.840 -0.023 0.000 1.184 210 L CB -0.067 42.028 42.059 0.061 0.000 1.472 210 L HN 0.036 nan 8.230 nan 0.000 0.426 211 R N 0.225 120.687 120.500 -0.064 0.000 2.105 211 R HA -0.081 4.259 4.340 0.000 0.000 0.239 211 R C 0.603 176.907 176.300 0.007 0.000 1.135 211 R CA 0.959 57.041 56.100 -0.030 0.000 0.967 211 R CB 0.293 30.565 30.300 -0.046 0.000 0.861 211 R HN 0.414 nan 8.270 nan 0.000 0.442 212 S N -1.119 114.591 115.700 0.017 0.000 2.543 212 S HA 0.412 4.882 4.470 0.000 0.000 0.271 212 S C -1.492 173.187 174.600 0.132 0.000 1.148 212 S CA -0.856 57.409 58.200 0.109 0.000 0.914 212 S CB 2.199 65.497 63.200 0.163 0.000 1.096 212 S HN -0.083 nan 8.310 nan 0.000 0.471 213 V N 5.729 125.748 119.914 0.175 0.000 2.454 213 V HA 0.418 4.538 4.120 0.000 0.000 0.267 213 V C -1.515 174.700 176.094 0.202 0.000 0.993 213 V CA -0.546 61.853 62.300 0.164 0.000 0.836 213 V CB 0.213 32.089 31.823 0.088 0.000 1.055 213 V HN 0.843 nan 8.190 nan 0.000 0.452 214 Y N 2.256 122.595 120.300 0.065 0.000 2.352 214 Y HA 0.730 5.280 4.550 -0.000 0.000 0.326 214 Y C 0.222 176.174 175.900 0.087 0.000 1.166 214 Y CA -0.894 57.243 58.100 0.061 0.000 1.182 214 Y CB 2.041 40.538 38.460 0.062 0.000 1.216 214 Y HN 0.321 nan 8.280 nan 0.000 0.474 215 V N 2.313 122.334 119.914 0.179 0.000 2.638 215 V HA 0.657 4.777 4.120 0.000 0.000 0.306 215 V C -0.247 175.897 176.094 0.084 0.000 1.052 215 V CA -0.567 61.806 62.300 0.122 0.000 0.885 215 V CB 1.936 33.797 31.823 0.063 0.000 0.999 215 V HN 0.901 nan 8.190 nan 0.000 0.424 216 T N 2.138 116.750 114.554 0.096 0.000 2.671 216 T HA 0.687 5.037 4.350 0.000 0.000 0.300 216 T C -0.230 174.490 174.700 0.034 0.000 1.238 216 T CA 0.392 62.531 62.100 0.065 0.000 1.020 216 T CB 2.093 71.026 68.868 0.108 0.000 1.503 216 T HN 0.961 nan 8.240 nan 0.000 0.497 217 T N -1.274 113.290 114.554 0.016 0.000 2.889 217 T HA 0.406 4.756 4.350 0.000 0.000 0.278 217 T C 1.403 176.108 174.700 0.009 0.000 0.995 217 T CA 0.239 62.328 62.100 -0.018 0.000 0.966 217 T CB 0.273 69.106 68.868 -0.059 0.000 1.237 217 T HN 0.535 nan 8.240 nan 0.000 0.591 218 T N 0.963 115.513 114.554 -0.006 0.000 2.721 218 T HA -0.102 4.248 4.350 0.000 0.000 0.268 218 T C 1.464 176.196 174.700 0.052 0.000 1.038 218 T CA 1.588 63.715 62.100 0.043 0.000 1.145 218 T CB -0.303 68.632 68.868 0.112 0.000 0.858 218 T HN 0.458 nan 8.240 nan 0.000 0.459 219 M N -0.373 119.249 119.600 0.035 0.000 3.207 219 M HA 0.328 4.808 4.480 0.000 0.000 0.202 219 M C 1.700 178.044 176.300 0.074 0.000 1.730 219 M CA 0.179 55.506 55.300 0.044 0.000 1.461 219 M CB -1.455 31.182 32.600 0.062 0.000 1.013 219 M HN 0.218 nan 8.290 nan 0.000 0.592 220 G N 3.577 112.431 108.800 0.090 0.000 3.185 220 G HA2 -0.010 3.950 3.960 0.000 0.000 0.230 220 G HA3 -0.010 3.950 3.960 0.000 0.000 0.230 220 G C -2.308 172.704 174.900 0.187 0.000 1.240 220 G CA -0.423 44.761 45.100 0.140 0.000 0.859 220 G HN 0.191 nan 8.290 nan 0.000 0.589 221 P HA 0.144 nan 4.420 nan 0.000 0.272 221 P C 0.039 177.392 177.300 0.089 0.000 1.254 221 P CA -0.101 63.115 63.100 0.193 0.000 0.795 221 P CB 0.682 32.346 31.700 -0.059 0.000 1.022 222 S N -1.125 114.640 115.700 0.108 0.000 2.509 222 S HA 0.554 5.024 4.470 0.000 0.000 0.297 222 S C -0.424 174.183 174.600 0.012 0.000 1.118 222 S CA -0.753 57.512 58.200 0.108 0.000 1.074 222 S CB 0.988 64.333 63.200 0.241 0.000 1.038 222 S HN 0.230 nan 8.310 nan 0.000 0.498 223 V N 2.707 122.560 119.914 -0.100 0.000 2.487 223 V HA 0.497 4.617 4.120 0.000 0.000 0.298 223 V C 0.245 176.143 176.094 -0.326 0.000 1.028 223 V CA -0.855 61.238 62.300 -0.345 0.000 0.860 223 V CB 1.507 32.974 31.823 -0.592 0.000 0.991 223 V HN 0.981 nan 8.190 nan 0.000 0.427 224 R N 4.409 124.652 120.500 -0.428 0.000 2.288 224 R HA 0.480 4.820 4.340 0.000 0.000 0.330 224 R C -0.881 175.338 176.300 -0.135 0.000 1.069 224 R CA -0.358 55.480 56.100 -0.438 0.000 0.941 224 R CB 0.177 30.093 30.300 -0.640 0.000 0.998 224 R HN 0.691 nan 8.270 nan 0.000 0.452 225 I N 1.549 122.081 120.570 -0.063 0.000 2.530 225 I HA 0.376 4.546 4.170 0.000 0.000 0.297 225 I C -0.427 175.720 176.117 0.050 0.000 1.011 225 I CA -1.472 59.856 61.300 0.047 0.000 1.107 225 I CB 1.529 39.567 38.000 0.062 0.000 1.285 225 I HN 0.385 nan 8.210 nan 0.000 0.436 226 N N 6.513 125.256 118.700 0.071 0.000 2.411 226 N HA 0.358 5.098 4.740 0.000 0.000 0.259 226 N C -1.927 173.659 175.510 0.126 0.000 1.103 226 N CA -2.184 50.913 53.050 0.078 0.000 0.954 226 N CB 0.865 39.391 38.487 0.064 0.000 1.085 226 N HN 0.493 nan 8.380 nan 0.000 0.485 227 P HA 0.004 nan 4.420 nan 0.000 0.269 227 P C -0.694 176.786 177.300 0.299 0.000 1.376 227 P CA 0.621 63.849 63.100 0.214 0.000 0.775 227 P CB -0.089 31.737 31.700 0.210 0.000 1.345 228 H N -1.174 117.913 119.070 0.030 0.000 2.777 228 H HA 0.280 4.836 4.556 0.000 0.000 0.244 228 H C 0.433 175.774 175.328 0.023 0.000 1.185 228 H CA -0.178 55.885 56.048 0.026 0.000 0.945 228 H CB 0.467 30.242 29.762 0.023 0.000 1.994 228 H HN 0.154 nan 8.280 nan 0.000 0.638 229 S N 0.000 115.763 115.700 0.106 0.000 2.498 229 S HA 0.000 4.470 4.470 0.000 0.000 0.327 229 S CA 0.000 58.240 58.200 0.067 0.000 1.107 229 S CB 0.000 63.239 63.200 0.064 0.000 0.593 229 S HN 0.000 nan 8.310 nan 0.000 0.517