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 3i1o_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.595 174.600 -0.009 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 2 M N 2.433 122.029 119.600 -0.007 0.000 2.793 2 M HA 0.067 4.547 4.480 -0.000 0.000 0.215 2 M C 0.783 177.079 176.300 -0.007 0.000 1.087 2 M CA 0.900 56.196 55.300 -0.007 0.000 1.033 2 M CB -1.390 31.208 32.600 -0.004 0.000 1.760 2 M HN 0.702 nan 8.290 nan 0.000 0.514 3 Q N 1.184 120.979 119.800 -0.008 0.000 2.170 3 Q HA -0.091 4.249 4.340 -0.000 0.000 0.203 3 Q C 0.089 176.082 176.000 -0.012 0.000 0.976 3 Q CA 1.302 57.100 55.803 -0.009 0.000 0.858 3 Q CB 0.055 28.787 28.738 -0.010 0.000 0.907 3 Q HN 0.578 nan 8.270 nan 0.000 0.433 4 D N -0.938 119.453 120.400 -0.016 0.000 2.432 4 D HA 0.153 4.793 4.640 -0.000 0.000 0.265 4 D C -2.190 174.098 176.300 -0.021 0.000 1.160 4 D CA -2.212 51.775 54.000 -0.021 0.000 0.911 4 D CB 1.304 42.088 40.800 -0.028 0.000 1.052 4 D HN -0.138 nan 8.370 nan 0.000 0.508 5 P HA 0.023 nan 4.420 nan 0.000 0.222 5 P C 1.744 179.031 177.300 -0.022 0.000 1.153 5 P CA 0.069 63.160 63.100 -0.016 0.000 0.798 5 P CB 0.617 32.311 31.700 -0.010 0.000 0.796 6 I N 0.476 121.030 120.570 -0.027 0.000 2.179 6 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 6 I C 2.269 178.361 176.117 -0.043 0.000 1.088 6 I CA 1.635 62.914 61.300 -0.035 0.000 1.357 6 I CB -1.946 36.030 38.000 -0.040 0.000 1.051 6 I HN -0.078 nan 8.210 nan 0.000 0.409 7 A N 0.466 123.259 122.820 -0.045 0.000 1.986 7 A HA -0.311 4.009 4.320 -0.000 0.000 0.220 7 A C 2.105 179.666 177.584 -0.039 0.000 1.171 7 A CA 2.382 54.390 52.037 -0.048 0.000 0.640 7 A CB -0.982 17.990 19.000 -0.046 0.000 0.811 7 A HN 0.496 nan 8.150 nan 0.000 0.451 8 D N -1.176 119.205 120.400 -0.030 0.000 2.078 8 D HA -0.195 4.445 4.640 -0.000 0.000 0.193 8 D C 2.014 178.299 176.300 -0.024 0.000 0.990 8 D CA 1.770 55.756 54.000 -0.023 0.000 0.827 8 D CB -0.185 40.605 40.800 -0.016 0.000 0.975 8 D HN 0.416 nan 8.370 nan 0.000 0.451 9 M N 0.048 119.633 119.600 -0.026 0.000 2.088 9 M HA -0.224 4.256 4.480 -0.000 0.000 0.256 9 M C 1.872 178.151 176.300 -0.035 0.000 1.071 9 M CA 1.629 56.913 55.300 -0.027 0.000 1.097 9 M CB -0.230 32.350 32.600 -0.032 0.000 1.315 9 M HN 0.156 nan 8.290 nan 0.000 0.406 10 L N -0.458 120.738 121.223 -0.046 0.000 2.265 10 L HA -0.171 4.169 4.340 -0.000 0.000 0.215 10 L C 2.353 179.194 176.870 -0.049 0.000 1.117 10 L CA 1.668 56.474 54.840 -0.057 0.000 0.782 10 L CB -1.413 40.605 42.059 -0.068 0.000 0.914 10 L HN 0.545 nan 8.230 nan 0.000 0.441 11 T N -3.441 111.090 114.554 -0.038 0.000 3.009 11 T HA -0.027 4.323 4.350 -0.000 0.000 0.258 11 T C 2.011 176.698 174.700 -0.020 0.000 1.063 11 T CA 0.119 62.201 62.100 -0.030 0.000 1.139 11 T CB -0.056 68.796 68.868 -0.026 0.000 0.890 11 T HN 0.205 nan 8.240 nan 0.000 0.471 12 R N 0.677 121.167 120.500 -0.017 0.000 2.066 12 R HA 0.150 4.490 4.340 -0.000 0.000 0.232 12 R C 2.453 178.749 176.300 -0.006 0.000 1.131 12 R CA 1.397 57.494 56.100 -0.006 0.000 0.955 12 R CB -0.517 29.782 30.300 -0.002 0.000 0.851 12 R HN 0.402 nan 8.270 nan 0.000 0.432 13 I N 0.102 120.660 120.570 -0.019 0.000 2.142 13 I HA -0.312 3.858 4.170 -0.000 0.000 0.240 13 I C 2.738 178.834 176.117 -0.035 0.000 1.078 13 I CA 1.285 62.568 61.300 -0.029 0.000 1.343 13 I CB -0.369 37.602 38.000 -0.048 0.000 1.046 13 I HN 0.189 nan 8.210 nan 0.000 0.405 14 R N 1.117 121.592 120.500 -0.040 0.000 2.083 14 R HA -0.192 4.148 4.340 -0.000 0.000 0.237 14 R C 2.128 178.418 176.300 -0.016 0.000 1.137 14 R CA 1.928 58.005 56.100 -0.040 0.000 0.951 14 R CB -0.112 30.163 30.300 -0.041 0.000 0.851 14 R HN 0.400 nan 8.270 nan 0.000 0.434 15 N N -0.383 118.314 118.700 -0.006 0.000 2.173 15 N HA -0.068 4.672 4.740 -0.000 0.000 0.184 15 N C 1.779 177.306 175.510 0.029 0.000 1.025 15 N CA 1.363 54.419 53.050 0.010 0.000 0.852 15 N CB -0.734 37.757 38.487 0.007 0.000 0.998 15 N HN 0.366 nan 8.380 nan 0.000 0.427 16 G N 2.029 110.848 108.800 0.031 0.000 2.513 16 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.219 16 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.219 16 G C 1.485 176.447 174.900 0.103 0.000 1.160 16 G CA 0.760 45.897 45.100 0.061 0.000 0.767 16 G HN 0.272 nan 8.290 nan 0.000 0.571 17 Q N 0.274 120.107 119.800 0.055 0.000 2.096 17 Q HA -0.076 4.264 4.340 -0.000 0.000 0.204 17 Q C 3.013 179.095 176.000 0.137 0.000 0.982 17 Q CA 1.551 57.381 55.803 0.045 0.000 0.850 17 Q CB -0.583 28.114 28.738 -0.069 0.000 0.901 17 Q HN 0.490 nan 8.270 nan 0.000 0.422 18 A N 0.435 123.302 122.820 0.079 0.000 2.067 18 A HA 0.064 4.384 4.320 -0.000 0.000 0.219 18 A C 1.879 179.514 177.584 0.085 0.000 1.158 18 A CA 1.363 53.445 52.037 0.075 0.000 0.661 18 A CB -0.165 18.858 19.000 0.037 0.000 0.801 18 A HN 0.291 nan 8.150 nan 0.000 0.452 19 A N -1.170 121.704 122.820 0.090 0.000 2.415 19 A HA 0.372 4.692 4.320 -0.000 0.000 0.248 19 A C 0.752 178.381 177.584 0.075 0.000 1.299 19 A CA 0.413 52.490 52.037 0.067 0.000 0.899 19 A CB -0.791 18.238 19.000 0.048 0.000 0.997 19 A HN 0.598 nan 8.150 nan 0.000 0.506 20 N N -0.259 118.531 118.700 0.150 0.000 2.693 20 N HA -0.148 4.592 4.740 -0.000 0.000 0.249 20 N C -0.660 174.823 175.510 -0.045 0.000 1.119 20 N CA 0.932 54.006 53.050 0.041 0.000 0.717 20 N CB -0.882 37.541 38.487 -0.107 0.000 1.071 20 N HN 0.379 nan 8.380 nan 0.000 0.555 21 K N 0.246 120.720 120.400 0.124 0.000 2.349 21 K HA 0.302 4.622 4.320 -0.000 0.000 0.288 21 K C 1.418 178.125 176.600 0.178 0.000 1.058 21 K CA 0.557 56.897 56.287 0.089 0.000 0.953 21 K CB 0.652 33.204 32.500 0.086 0.000 0.997 21 K HN 0.266 nan 8.250 nan 0.000 0.477 22 A N 3.272 126.144 122.820 0.086 0.000 1.929 22 A HA -0.219 4.101 4.320 -0.000 0.000 0.221 22 A C 1.076 178.803 177.584 0.239 0.000 1.211 22 A CA 2.558 54.695 52.037 0.166 0.000 0.657 22 A CB -0.185 18.858 19.000 0.071 0.000 0.827 22 A HN 0.820 nan 8.150 nan 0.000 0.462 23 A N -3.714 119.195 122.820 0.147 0.000 3.005 23 A HA 0.781 5.101 4.320 -0.000 0.000 0.282 23 A C -0.488 177.148 177.584 0.087 0.000 1.218 23 A CA 0.225 52.331 52.037 0.115 0.000 0.703 23 A CB 0.578 19.632 19.000 0.091 0.000 1.387 23 A HN 1.649 nan 8.150 nan 0.000 0.592 24 V N -1.972 117.982 119.914 0.068 0.000 3.307 24 V HA 0.672 4.792 4.120 -0.000 0.000 0.283 24 V C -1.190 174.933 176.094 0.048 0.000 1.618 24 V CA 0.547 62.878 62.300 0.052 0.000 1.052 24 V CB 1.730 33.581 31.823 0.046 0.000 1.200 24 V HN 1.762 nan 8.190 nan 0.000 0.468 25 T N 4.011 118.588 114.554 0.039 0.000 2.883 25 T HA 0.865 5.215 4.350 -0.000 0.000 0.301 25 T C -1.067 173.651 174.700 0.030 0.000 1.158 25 T CA -0.096 62.027 62.100 0.039 0.000 1.007 25 T CB 1.497 70.387 68.868 0.036 0.000 1.186 25 T HN 1.245 nan 8.240 nan 0.000 0.499 26 M N 1.479 121.098 119.600 0.032 0.000 2.773 26 M HA 0.644 5.124 4.480 -0.000 0.000 0.270 26 M C -3.069 173.247 176.300 0.026 0.000 1.238 26 M CA -2.219 53.096 55.300 0.024 0.000 0.832 26 M CB 1.860 34.471 32.600 0.019 0.000 1.672 26 M HN 0.252 nan 8.290 nan 0.000 0.480 27 P HA 0.123 nan 4.420 nan 0.000 0.275 27 P C -0.403 176.912 177.300 0.025 0.000 1.227 27 P CA 0.083 63.196 63.100 0.021 0.000 0.781 27 P CB 1.316 33.025 31.700 0.015 0.000 0.906 28 S N 1.801 117.520 115.700 0.031 0.000 2.596 28 S HA 0.334 4.804 4.470 -0.000 0.000 0.260 28 S C 0.278 174.894 174.600 0.027 0.000 1.336 28 S CA 0.433 58.656 58.200 0.038 0.000 0.993 28 S CB -0.433 62.793 63.200 0.045 0.000 0.923 28 S HN 0.596 nan 8.310 nan 0.000 0.567 29 S N 0.878 116.594 115.700 0.028 0.000 3.202 29 S HA 0.214 4.684 4.470 -0.000 0.000 0.132 29 S C 0.182 174.793 174.600 0.018 0.000 0.854 29 S CA -0.466 57.745 58.200 0.019 0.000 0.832 29 S CB -0.341 62.866 63.200 0.011 0.000 1.430 29 S HN 0.758 nan 8.310 nan 0.000 0.643 30 K N 0.484 120.901 120.400 0.028 0.000 6.999 30 K HA -0.314 4.006 4.320 -0.000 0.000 0.344 30 K C 1.436 178.045 176.600 0.015 0.000 0.603 30 K CA 2.034 58.337 56.287 0.027 0.000 1.181 30 K CB -1.894 30.620 32.500 0.022 0.000 0.790 30 K HN 0.732 nan 8.250 nan 0.000 0.953 31 L N 2.051 123.279 121.223 0.008 0.000 1.976 31 L HA -0.251 4.089 4.340 -0.000 0.000 0.223 31 L C 2.695 179.556 176.870 -0.016 0.000 1.081 31 L CA 3.308 58.147 54.840 -0.001 0.000 0.784 31 L CB -0.709 41.351 42.059 0.001 0.000 0.896 31 L HN 0.557 nan 8.230 nan 0.000 0.438 32 K N -0.978 119.412 120.400 -0.016 0.000 2.032 32 K HA -0.248 4.072 4.320 -0.000 0.000 0.218 32 K C 1.848 178.415 176.600 -0.055 0.000 1.054 32 K CA 2.964 59.233 56.287 -0.030 0.000 0.941 32 K CB -0.481 32.010 32.500 -0.015 0.000 0.720 32 K HN 0.341 nan 8.250 nan 0.000 0.449 33 V N 1.295 121.194 119.914 -0.025 0.000 2.220 33 V HA -0.300 3.820 4.120 -0.000 0.000 0.250 33 V C 2.186 178.206 176.094 -0.124 0.000 1.056 33 V CA 2.233 64.517 62.300 -0.027 0.000 1.016 33 V CB -1.031 30.840 31.823 0.080 0.000 0.639 33 V HN 0.587 nan 8.190 nan 0.000 0.446 34 A N -1.260 121.531 122.820 -0.049 0.000 2.207 34 A HA 0.111 4.431 4.320 -0.000 0.000 0.205 34 A C 1.734 179.261 177.584 -0.095 0.000 1.310 34 A CA 0.948 52.953 52.037 -0.054 0.000 0.926 34 A CB -0.716 18.282 19.000 -0.002 0.000 0.778 34 A HN 0.619 nan 8.150 nan 0.000 0.497 35 I N -2.189 118.288 120.570 -0.154 0.000 3.673 35 I HA 0.026 4.196 4.170 -0.000 0.000 0.281 35 I C 2.599 178.584 176.117 -0.220 0.000 1.182 35 I CA 0.789 62.008 61.300 -0.135 0.000 1.391 35 I CB -0.348 37.597 38.000 -0.092 0.000 1.383 35 I HN 0.269 nan 8.210 nan 0.000 0.456 36 A N 1.051 123.649 122.820 -0.369 0.000 2.024 36 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 36 A C 1.901 179.055 177.584 -0.717 0.000 1.164 36 A CA 2.335 54.053 52.037 -0.533 0.000 0.643 36 A CB -1.131 17.438 19.000 -0.719 0.000 0.806 36 A HN 0.547 nan 8.150 nan 0.000 0.451 37 N N -0.618 117.615 118.700 -0.779 0.000 2.270 37 N HA -0.089 4.651 4.740 -0.000 0.000 0.181 37 N C 1.358 176.800 175.510 -0.114 0.000 1.016 37 N CA 1.091 53.922 53.050 -0.366 0.000 0.870 37 N CB -0.003 38.430 38.487 -0.089 0.000 0.979 37 N HN 0.244 nan 8.380 nan 0.000 0.431 38 V N 1.023 120.870 119.914 -0.112 0.000 2.809 38 V HA -0.113 4.007 4.120 -0.000 0.000 0.256 38 V C 1.864 177.952 176.094 -0.011 0.000 1.080 38 V CA 1.037 63.314 62.300 -0.038 0.000 1.102 38 V CB -0.296 31.515 31.823 -0.019 0.000 0.705 38 V HN 0.335 nan 8.190 nan 0.000 0.475 39 L N -0.052 121.159 121.223 -0.019 0.000 2.341 39 L HA 0.043 4.383 4.340 -0.000 0.000 0.214 39 L C 2.439 179.320 176.870 0.019 0.000 1.115 39 L CA 0.852 55.739 54.840 0.079 0.000 0.820 39 L CB -0.492 41.621 42.059 0.091 0.000 0.944 39 L HN 0.195 nan 8.230 nan 0.000 0.452 40 K N 0.506 120.900 120.400 -0.010 0.000 2.439 40 K HA -0.106 4.214 4.320 -0.000 0.000 0.197 40 K C 1.402 177.987 176.600 -0.025 0.000 1.041 40 K CA 0.847 57.147 56.287 0.021 0.000 0.970 40 K CB 0.300 32.877 32.500 0.129 0.000 0.773 40 K HN 0.288 nan 8.250 nan 0.000 0.479 41 E N 1.102 121.275 120.200 -0.044 0.000 2.005 41 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 41 E C 1.558 178.078 176.600 -0.133 0.000 0.987 41 E CA 0.880 57.244 56.400 -0.061 0.000 0.814 41 E CB -0.234 29.443 29.700 -0.038 0.000 0.772 41 E HN 0.375 nan 8.360 nan 0.000 0.453 42 E N 0.669 120.741 120.200 -0.214 0.000 2.516 42 E HA -0.008 4.342 4.350 -0.000 0.000 0.199 42 E C -0.210 176.076 176.600 -0.523 0.000 1.069 42 E CA 0.403 56.584 56.400 -0.365 0.000 0.876 42 E CB -0.123 29.296 29.700 -0.468 0.000 0.843 42 E HN 0.349 nan 8.360 nan 0.000 0.530 43 G N 0.704 109.277 108.800 -0.379 0.000 2.920 43 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.210 43 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.210 43 G C -0.208 174.420 174.900 -0.454 0.000 0.806 43 G CA 0.008 44.929 45.100 -0.298 0.000 0.853 43 G HN 0.273 nan 8.290 nan 0.000 0.333 44 F N 0.922 120.846 119.950 -0.042 0.000 2.880 44 F HA 0.322 4.849 4.527 0.000 0.000 0.346 44 F C 1.210 176.975 175.800 -0.058 0.000 1.054 44 F CA 0.046 58.015 58.000 -0.052 0.000 1.151 44 F CB 0.477 39.447 39.000 -0.049 0.000 1.066 44 F HN 0.665 nan 8.300 nan 0.000 0.566 45 I N -3.056 117.583 120.570 0.114 0.000 2.571 45 I HA 0.485 4.655 4.170 -0.000 0.000 0.289 45 I C 0.817 176.972 176.117 0.063 0.000 1.115 45 I CA -0.838 60.505 61.300 0.072 0.000 1.045 45 I CB 2.126 40.170 38.000 0.074 0.000 1.238 45 I HN -0.259 nan 8.210 nan 0.000 0.424 46 E N 3.315 123.548 120.200 0.055 0.000 2.086 46 E HA -0.225 4.125 4.350 -0.000 0.000 0.200 46 E C 0.133 176.778 176.600 0.075 0.000 1.012 46 E CA 2.738 59.170 56.400 0.053 0.000 0.812 46 E CB 0.188 29.922 29.700 0.058 0.000 0.743 46 E HN 0.999 nan 8.360 nan 0.000 0.453 47 D N -3.294 117.176 120.400 0.117 0.000 2.893 47 D HA 0.154 4.794 4.640 -0.000 0.000 0.346 47 D C -1.093 175.382 176.300 0.291 0.000 1.402 47 D CA -0.480 53.628 54.000 0.180 0.000 0.815 47 D CB -0.172 40.675 40.800 0.077 0.000 1.403 47 D HN 0.033 nan 8.370 nan 0.000 0.484 48 F N -1.557 118.401 119.950 0.012 0.000 2.608 48 F HA 0.809 5.336 4.527 -0.000 0.000 0.309 48 F C -1.437 174.370 175.800 0.011 0.000 1.103 48 F CA -0.958 57.050 58.000 0.014 0.000 0.954 48 F CB 1.899 40.908 39.000 0.014 0.000 1.267 48 F HN 0.403 nan 8.300 nan 0.000 0.444 49 K N 3.259 123.637 120.400 -0.036 0.000 2.668 49 K HA 0.538 4.858 4.320 -0.000 0.000 0.246 49 K C -2.211 174.381 176.600 -0.014 0.000 0.976 49 K CA -0.671 55.542 56.287 -0.122 0.000 0.902 49 K CB 1.603 34.058 32.500 -0.076 0.000 1.172 49 K HN 0.919 nan 8.250 nan 0.000 0.452 50 V N 4.532 124.436 119.914 -0.016 0.000 2.372 50 V HA 0.431 4.550 4.120 -0.000 0.000 0.261 50 V C -0.977 175.123 176.094 0.010 0.000 1.055 50 V CA 0.078 62.404 62.300 0.042 0.000 0.930 50 V CB 0.377 32.252 31.823 0.086 0.000 1.031 50 V HN 0.815 nan 8.190 nan 0.000 0.479 51 E N 5.184 125.393 120.200 0.015 0.000 2.158 51 E HA 0.805 5.155 4.350 -0.000 0.000 0.271 51 E C 0.063 176.671 176.600 0.013 0.000 0.911 51 E CA -0.271 56.133 56.400 0.007 0.000 0.767 51 E CB 1.948 31.650 29.700 0.004 0.000 1.120 51 E HN 1.037 nan 8.360 nan 0.000 0.405 52 G N 1.660 110.466 108.800 0.010 0.000 2.442 52 G HA2 0.176 4.136 3.960 -0.000 0.000 0.296 52 G HA3 0.176 4.136 3.960 -0.000 0.000 0.296 52 G C -0.732 174.174 174.900 0.009 0.000 1.564 52 G CA -0.466 44.640 45.100 0.011 0.000 0.828 52 G HN 0.492 nan 8.290 nan 0.000 0.571 53 D N -0.847 119.557 120.400 0.008 0.000 3.050 53 D HA 0.098 4.738 4.640 -0.000 0.000 0.281 53 D C 2.040 178.344 176.300 0.007 0.000 1.246 53 D CA 1.651 55.654 54.000 0.007 0.000 1.073 53 D CB 0.620 41.423 40.800 0.005 0.000 1.382 53 D HN 0.464 nan 8.370 nan 0.000 0.433 54 T N -0.956 113.602 114.554 0.007 0.000 2.967 54 T HA 0.166 4.516 4.350 -0.000 0.000 0.238 54 T C 0.034 174.739 174.700 0.009 0.000 1.024 54 T CA 0.601 62.705 62.100 0.007 0.000 1.234 54 T CB -0.077 68.795 68.868 0.006 0.000 0.931 54 T HN -0.178 nan 8.240 nan 0.000 0.417 55 K N 2.809 123.214 120.400 0.009 0.000 2.229 55 K HA 0.417 4.737 4.320 -0.000 0.000 0.247 55 K C -2.726 173.883 176.600 0.014 0.000 1.117 55 K CA -2.079 54.215 56.287 0.011 0.000 1.036 55 K CB 1.156 33.663 32.500 0.010 0.000 1.654 55 K HN 0.334 nan 8.250 nan 0.000 0.405 56 P HA -0.095 nan 4.420 nan 0.000 0.260 56 P C -0.017 177.297 177.300 0.024 0.000 1.172 56 P CA 0.104 63.216 63.100 0.020 0.000 0.760 56 P CB 0.704 32.418 31.700 0.023 0.000 0.773 57 E N 3.214 123.429 120.200 0.026 0.000 4.126 57 E HA 0.631 4.981 4.350 -0.000 0.000 0.314 57 E C -0.699 175.928 176.600 0.044 0.000 1.438 57 E CA -0.455 55.963 56.400 0.030 0.000 1.682 57 E CB 0.307 30.023 29.700 0.027 0.000 1.454 57 E HN 0.314 nan 8.360 nan 0.000 0.810 58 L N 0.777 122.032 121.223 0.054 0.000 3.688 58 L HA 0.188 4.528 4.340 -0.000 0.000 0.258 58 L C -1.675 175.247 176.870 0.087 0.000 0.993 58 L CA -0.173 54.716 54.840 0.083 0.000 1.283 58 L CB 0.860 42.966 42.059 0.079 0.000 1.960 58 L HN 0.490 nan 8.230 nan 0.000 0.652 59 E N 4.360 124.622 120.200 0.103 0.000 2.191 59 E HA 0.640 4.990 4.350 -0.000 0.000 0.274 59 E C -1.878 174.807 176.600 0.141 0.000 0.948 59 E CA -0.646 55.811 56.400 0.094 0.000 0.802 59 E CB 2.021 31.760 29.700 0.065 0.000 1.137 59 E HN 0.488 nan 8.360 nan 0.000 0.397 60 L N 2.349 123.640 121.223 0.114 0.000 2.410 60 L HA 0.326 4.666 4.340 -0.000 0.000 0.270 60 L C -0.138 176.789 176.870 0.096 0.000 0.983 60 L CA -0.589 54.328 54.840 0.128 0.000 0.822 60 L CB 1.991 44.103 42.059 0.089 0.000 1.285 60 L HN 0.367 nan 8.230 nan 0.000 0.409 61 T N 3.979 118.593 114.554 0.101 0.000 2.728 61 T HA 0.485 4.835 4.350 -0.000 0.000 0.296 61 T C 0.135 174.879 174.700 0.074 0.000 0.940 61 T CA -0.514 61.640 62.100 0.089 0.000 1.013 61 T CB 0.416 69.336 68.868 0.086 0.000 0.912 61 T HN 0.114 nan 8.240 nan 0.000 0.484 62 L N 3.386 124.649 121.223 0.067 0.000 2.452 62 L HA 0.356 4.696 4.340 -0.000 0.000 0.267 62 L C 0.751 177.589 176.870 -0.054 0.000 1.188 62 L CA 0.275 55.097 54.840 -0.029 0.000 0.821 62 L CB -0.107 41.895 42.059 -0.096 0.000 1.102 62 L HN 0.564 nan 8.230 nan 0.000 0.470 63 K N 2.477 122.775 120.400 -0.170 0.000 2.206 63 K HA 0.474 4.794 4.320 -0.000 0.000 0.264 63 K C -1.465 174.976 176.600 -0.266 0.000 0.967 63 K CA -0.373 55.859 56.287 -0.091 0.000 0.844 63 K CB 1.312 33.800 32.500 -0.021 0.000 1.099 63 K HN 0.268 nan 8.250 nan 0.000 0.441 64 Y N 2.239 122.603 120.300 0.107 0.000 2.350 64 Y HA 0.247 4.797 4.550 -0.000 0.000 0.338 64 Y C -0.053 175.979 175.900 0.220 0.000 0.961 64 Y CA -0.838 57.342 58.100 0.133 0.000 1.100 64 Y CB 0.923 39.438 38.460 0.091 0.000 1.179 64 Y HN 0.560 nan 8.280 nan 0.000 0.454 65 F N 1.486 121.526 119.950 0.150 0.000 2.418 65 F HA 0.234 4.761 4.527 -0.000 0.000 0.185 65 F C 0.964 176.818 175.800 0.090 0.000 1.209 65 F CA -0.038 58.021 58.000 0.098 0.000 1.116 65 F CB -0.026 39.013 39.000 0.065 0.000 1.557 65 F HN 0.330 nan 8.300 nan 0.000 0.524 66 Q N 1.747 121.263 119.800 -0.474 0.000 2.417 66 Q HA 0.177 4.517 4.340 -0.000 0.000 0.183 66 Q C 0.635 176.548 176.000 -0.144 0.000 0.908 66 Q CA 0.765 56.273 55.803 -0.492 0.000 0.994 66 Q CB -1.287 27.121 28.738 -0.550 0.000 1.557 66 Q HN 0.871 nan 8.270 nan 0.000 0.382 67 G N 1.367 110.152 108.800 -0.024 0.000 2.272 67 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.280 67 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.280 67 G C -0.076 174.875 174.900 0.085 0.000 1.067 67 G CA 0.681 45.798 45.100 0.030 0.000 0.902 67 G HN 0.334 nan 8.290 nan 0.000 0.500 68 K N -0.852 119.648 120.400 0.166 0.000 2.562 68 K HA 0.733 5.053 4.320 -0.000 0.000 0.267 68 K C 0.006 176.739 176.600 0.222 0.000 0.938 68 K CA 0.007 56.408 56.287 0.190 0.000 0.840 68 K CB 1.051 33.611 32.500 0.101 0.000 1.390 68 K HN 1.181 nan 8.250 nan 0.000 0.428 69 A N 2.946 125.855 122.820 0.149 0.000 2.505 69 A HA 0.117 4.437 4.320 -0.000 0.000 0.271 69 A C 1.299 178.873 177.584 -0.016 0.000 1.112 69 A CA 0.474 52.456 52.037 -0.090 0.000 0.781 69 A CB -0.223 18.713 19.000 -0.106 0.000 1.059 69 A HN 0.904 nan 8.150 nan 0.000 0.508 70 V N 4.245 124.157 119.914 -0.003 0.000 2.546 70 V HA -0.128 3.992 4.120 -0.000 0.000 0.254 70 V C 0.979 177.105 176.094 0.054 0.000 1.076 70 V CA 2.280 64.633 62.300 0.088 0.000 1.087 70 V CB -0.458 31.438 31.823 0.122 0.000 0.674 70 V HN 0.576 nan 8.190 nan 0.000 0.470 71 V N 2.846 122.733 119.914 -0.045 0.000 2.326 71 V HA 0.186 4.306 4.120 -0.000 0.000 0.249 71 V C 1.502 177.533 176.094 -0.105 0.000 1.114 71 V CA -0.119 62.090 62.300 -0.151 0.000 1.028 71 V CB 0.098 31.794 31.823 -0.210 0.000 1.170 71 V HN 0.533 nan 8.190 nan 0.000 0.494 72 E N 2.218 122.375 120.200 -0.072 0.000 2.005 72 E HA -0.093 4.257 4.350 -0.000 0.000 0.198 72 E C 0.752 177.316 176.600 -0.060 0.000 1.010 72 E CA 1.223 57.599 56.400 -0.040 0.000 0.825 72 E CB 0.107 29.798 29.700 -0.015 0.000 0.769 72 E HN 0.664 nan 8.360 nan 0.000 0.456 73 S N -0.133 115.517 115.700 -0.083 0.000 2.621 73 S HA 0.658 5.128 4.470 -0.000 0.000 0.302 73 S C 0.042 174.564 174.600 -0.131 0.000 1.093 73 S CA -0.718 57.436 58.200 -0.077 0.000 1.017 73 S CB 2.221 65.397 63.200 -0.040 0.000 1.077 73 S HN 0.274 nan 8.310 nan 0.000 0.517 74 I N 1.609 122.116 120.570 -0.105 0.000 2.651 74 I HA 0.317 4.487 4.170 -0.000 0.000 0.287 74 I C -1.640 174.426 176.117 -0.085 0.000 1.244 74 I CA -0.283 60.944 61.300 -0.121 0.000 1.061 74 I CB 1.474 39.381 38.000 -0.155 0.000 1.286 74 I HN 0.441 nan 8.210 nan 0.000 0.434 75 Q N 5.299 125.052 119.800 -0.078 0.000 2.385 75 Q HA 0.620 4.960 4.340 -0.000 0.000 0.262 75 Q C -0.961 174.950 176.000 -0.149 0.000 1.050 75 Q CA -0.622 55.120 55.803 -0.101 0.000 0.903 75 Q CB 2.217 30.897 28.738 -0.097 0.000 1.325 75 Q HN 0.570 nan 8.270 nan 0.000 0.485 76 R N -0.258 120.141 120.500 -0.168 0.000 2.902 76 R HA 0.670 5.010 4.340 -0.000 0.000 0.258 76 R C -0.330 175.810 176.300 -0.267 0.000 1.071 76 R CA -0.342 55.645 56.100 -0.188 0.000 1.024 76 R CB 1.304 31.528 30.300 -0.127 0.000 1.184 76 R HN 0.481 nan 8.270 nan 0.000 0.492 77 V N -0.823 118.930 119.914 -0.267 0.000 3.744 77 V HA 0.106 4.226 4.120 -0.000 0.000 0.183 77 V C 0.589 176.562 176.094 -0.202 0.000 1.397 77 V CA 0.188 62.309 62.300 -0.298 0.000 1.244 77 V CB 0.149 31.685 31.823 -0.478 0.000 1.227 77 V HN 0.705 nan 8.190 nan 0.000 0.569 78 S N 3.097 118.685 115.700 -0.187 0.000 3.983 78 S HA 0.210 4.680 4.470 -0.000 0.000 0.194 78 S C 0.676 175.192 174.600 -0.141 0.000 1.464 78 S CA -0.563 57.529 58.200 -0.179 0.000 1.021 78 S CB -0.828 62.256 63.200 -0.193 0.000 1.424 78 S HN 0.475 nan 8.310 nan 0.000 0.473 79 R N 0.940 121.367 120.500 -0.122 0.000 2.811 79 R HA 0.181 4.521 4.340 -0.000 0.000 0.265 79 R C -2.145 174.106 176.300 -0.081 0.000 1.026 79 R CA -1.037 55.009 56.100 -0.090 0.000 1.142 79 R CB -0.645 29.608 30.300 -0.079 0.000 1.027 79 R HN 0.101 nan 8.270 nan 0.000 0.465 80 P HA -0.141 nan 4.420 nan 0.000 0.215 80 P C 1.233 178.510 177.300 -0.039 0.000 1.153 80 P CA 1.951 65.027 63.100 -0.040 0.000 0.853 80 P CB -0.157 31.527 31.700 -0.027 0.000 0.788 81 G N -1.511 107.266 108.800 -0.040 0.000 2.559 81 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.216 81 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.216 81 G C 0.411 175.286 174.900 -0.042 0.000 1.126 81 G CA 0.228 45.307 45.100 -0.034 0.000 0.778 81 G HN 0.286 nan 8.290 nan 0.000 0.543 82 L N 0.653 121.838 121.223 -0.062 0.000 2.727 82 L HA 0.316 4.656 4.340 -0.000 0.000 0.255 82 L C -0.961 175.832 176.870 -0.128 0.000 0.983 82 L CA -0.803 53.990 54.840 -0.078 0.000 0.945 82 L CB 1.268 43.286 42.059 -0.068 0.000 1.242 82 L HN -0.042 nan 8.230 nan 0.000 0.449 83 R N 4.185 124.584 120.500 -0.167 0.000 2.357 83 R HA 0.556 4.896 4.340 -0.000 0.000 0.296 83 R C -0.540 175.495 176.300 -0.441 0.000 1.052 83 R CA -0.597 55.307 56.100 -0.326 0.000 0.988 83 R CB 1.752 31.829 30.300 -0.370 0.000 1.025 83 R HN 0.366 nan 8.270 nan 0.000 0.469 84 I N 3.999 124.274 120.570 -0.491 0.000 2.378 84 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 84 I C -0.381 175.434 176.117 -0.503 0.000 0.992 84 I CA -0.960 60.114 61.300 -0.378 0.000 1.154 84 I CB 0.615 38.509 38.000 -0.177 0.000 1.315 84 I HN 0.455 nan 8.210 nan 0.000 0.448 85 Y N 4.682 124.986 120.300 0.006 0.000 2.409 85 Y HA 0.578 5.127 4.550 -0.000 0.000 0.343 85 Y C 0.170 176.080 175.900 0.015 0.000 0.973 85 Y CA -0.834 57.272 58.100 0.009 0.000 1.064 85 Y CB 2.366 40.830 38.460 0.006 0.000 1.207 85 Y HN 0.363 nan 8.280 nan 0.000 0.452 86 K N 3.083 123.583 120.400 0.167 0.000 2.468 86 K HA 0.488 4.808 4.320 -0.000 0.000 0.252 86 K C -0.861 175.788 176.600 0.082 0.000 0.932 86 K CA -1.080 55.268 56.287 0.102 0.000 0.794 86 K CB 2.861 35.407 32.500 0.077 0.000 1.241 86 K HN 0.667 nan 8.250 nan 0.000 0.428 87 R N 1.316 121.852 120.500 0.060 0.000 2.679 87 R HA 0.006 4.346 4.340 -0.000 0.000 0.269 87 R C 1.400 177.720 176.300 0.034 0.000 1.076 87 R CA -0.002 56.123 56.100 0.041 0.000 1.160 87 R CB 0.397 30.715 30.300 0.031 0.000 1.054 87 R HN 0.653 nan 8.270 nan 0.000 0.507 88 K N 0.266 120.682 120.400 0.026 0.000 2.304 88 K HA -0.249 4.071 4.320 -0.000 0.000 0.204 88 K C 0.057 176.668 176.600 0.018 0.000 1.044 88 K CA 2.333 58.633 56.287 0.022 0.000 0.932 88 K CB -0.099 32.410 32.500 0.015 0.000 0.735 88 K HN 0.528 nan 8.250 nan 0.000 0.468 89 D N 1.273 121.684 120.400 0.018 0.000 2.290 89 D HA -0.064 4.576 4.640 -0.000 0.000 0.224 89 D C 1.409 177.718 176.300 0.015 0.000 0.967 89 D CA 0.727 54.734 54.000 0.013 0.000 0.893 89 D CB -0.258 40.549 40.800 0.011 0.000 1.037 89 D HN 0.323 nan 8.370 nan 0.000 0.477 90 E N 0.616 120.829 120.200 0.021 0.000 2.333 90 E HA -0.078 4.272 4.350 -0.000 0.000 0.200 90 E C 0.204 176.820 176.600 0.026 0.000 1.010 90 E CA 0.088 56.502 56.400 0.024 0.000 0.841 90 E CB -0.251 29.469 29.700 0.033 0.000 0.757 90 E HN 0.330 nan 8.360 nan 0.000 0.508 91 L N 3.564 124.804 121.223 0.029 0.000 2.706 91 L HA -0.039 4.301 4.340 -0.000 0.000 0.282 91 L C -1.845 175.030 176.870 0.009 0.000 1.219 91 L CA -0.824 54.036 54.840 0.032 0.000 0.935 91 L CB -0.586 41.490 42.059 0.029 0.000 1.204 91 L HN -0.073 nan 8.230 nan 0.000 0.491 92 P HA 0.131 nan 4.420 nan 0.000 0.280 92 P C -1.292 175.926 177.300 -0.136 0.000 1.244 92 P CA -0.610 62.441 63.100 -0.080 0.000 0.784 92 P CB 1.010 32.647 31.700 -0.105 0.000 0.913 93 K N 3.097 123.411 120.400 -0.143 0.000 2.263 93 K HA 0.365 4.685 4.320 -0.000 0.000 0.272 93 K C -0.346 176.137 176.600 -0.195 0.000 1.033 93 K CA -1.007 55.202 56.287 -0.129 0.000 0.884 93 K CB 0.669 33.126 32.500 -0.072 0.000 1.107 93 K HN 0.153 nan 8.250 nan 0.000 0.460 94 V N 4.796 124.584 119.914 -0.209 0.000 2.607 94 V HA 0.137 4.257 4.120 -0.000 0.000 0.289 94 V C 1.406 177.441 176.094 -0.099 0.000 1.053 94 V CA -0.564 61.602 62.300 -0.224 0.000 0.996 94 V CB 0.427 32.132 31.823 -0.197 0.000 0.995 94 V HN 0.938 nan 8.190 nan 0.000 0.476 95 M N 2.131 121.682 119.600 -0.082 0.000 2.762 95 M HA -0.278 4.202 4.480 -0.000 0.000 0.190 95 M C 0.731 177.011 176.300 -0.033 0.000 0.586 95 M CA 0.804 56.081 55.300 -0.038 0.000 0.620 95 M CB -1.438 31.157 32.600 -0.009 0.000 2.269 95 M HN 1.362 nan 8.290 nan 0.000 0.563 96 A N -0.295 122.494 122.820 -0.051 0.000 2.203 96 A HA 0.174 4.494 4.320 -0.000 0.000 0.279 96 A C 1.212 178.782 177.584 -0.024 0.000 1.396 96 A CA 1.584 53.597 52.037 -0.039 0.000 0.747 96 A CB -1.946 17.037 19.000 -0.030 0.000 1.151 96 A HN 2.326 nan 8.150 nan 0.000 0.345 97 G N -1.614 107.172 108.800 -0.023 0.000 2.698 97 G HA2 0.160 4.120 3.960 -0.000 0.000 0.225 97 G HA3 0.160 4.120 3.960 -0.000 0.000 0.225 97 G C 0.423 175.326 174.900 0.005 0.000 1.345 97 G CA 0.017 45.113 45.100 -0.008 0.000 0.871 97 G HN 2.097 nan 8.290 nan 0.000 0.540 98 L N -1.800 119.432 121.223 0.016 0.000 4.155 98 L HA -0.230 4.110 4.340 -0.000 0.000 0.053 98 L C 2.101 179.014 176.870 0.072 0.000 4.015 98 L CA 2.055 56.916 54.840 0.036 0.000 0.957 98 L CB -1.685 40.396 42.059 0.036 0.000 3.356 98 L HN 2.331 nan 8.230 nan 0.000 0.924 99 G N 0.369 109.217 108.800 0.080 0.000 2.594 99 G HA2 0.475 4.435 3.960 -0.000 0.000 0.243 99 G HA3 0.475 4.435 3.960 -0.000 0.000 0.243 99 G C -0.536 174.426 174.900 0.103 0.000 1.229 99 G CA 0.374 45.549 45.100 0.125 0.000 0.843 99 G HN 0.591 nan 8.290 nan 0.000 0.578 100 I N -1.543 119.127 120.570 0.167 0.000 3.264 100 I HA 0.934 5.104 4.170 -0.000 0.000 0.309 100 I C -0.016 176.180 176.117 0.131 0.000 1.099 100 I CA -1.915 59.462 61.300 0.130 0.000 0.989 100 I CB 2.077 40.172 38.000 0.158 0.000 1.250 100 I HN 0.778 nan 8.210 nan 0.000 0.478 101 A N 1.604 124.501 122.820 0.129 0.000 2.480 101 A HA 0.656 4.976 4.320 -0.000 0.000 0.289 101 A C -0.678 176.986 177.584 0.133 0.000 1.044 101 A CA -0.334 51.816 52.037 0.188 0.000 0.761 101 A CB 0.728 19.918 19.000 0.317 0.000 1.289 101 A HN 1.689 nan 8.150 nan 0.000 0.401 102 V N 1.494 121.468 119.914 0.100 0.000 2.881 102 V HA 0.854 4.974 4.120 -0.000 0.000 0.303 102 V C 0.095 176.222 176.094 0.056 0.000 1.070 102 V CA 0.098 62.435 62.300 0.062 0.000 1.074 102 V CB 1.001 32.845 31.823 0.035 0.000 1.012 102 V HN 1.825 nan 8.190 nan 0.000 0.482 103 V N 0.937 120.879 119.914 0.048 0.000 2.969 103 V HA 0.675 4.795 4.120 -0.000 0.000 0.304 103 V C -0.319 175.802 176.094 0.045 0.000 1.192 103 V CA -0.274 62.057 62.300 0.051 0.000 0.962 103 V CB 1.115 32.977 31.823 0.065 0.000 1.045 103 V HN 1.183 nan 8.190 nan 0.000 0.428 104 S N 2.428 118.161 115.700 0.054 0.000 2.438 104 S HA 0.771 5.241 4.470 -0.000 0.000 0.293 104 S C 0.121 174.751 174.600 0.050 0.000 1.141 104 S CA 0.415 58.644 58.200 0.049 0.000 1.080 104 S CB 0.407 63.639 63.200 0.053 0.000 0.978 104 S HN 1.645 nan 8.310 nan 0.000 0.479 105 T N 1.107 115.681 114.554 0.033 0.000 2.883 105 T HA 0.469 4.819 4.350 -0.000 0.000 0.284 105 T C 1.341 176.048 174.700 0.013 0.000 1.041 105 T CA -0.051 62.063 62.100 0.024 0.000 1.007 105 T CB 0.967 69.849 68.868 0.022 0.000 1.220 105 T HN 0.536 nan 8.240 nan 0.000 0.552 106 S N -0.344 115.358 115.700 0.005 0.000 2.436 106 S HA -0.014 4.456 4.470 -0.000 0.000 0.228 106 S C 1.836 176.438 174.600 0.004 0.000 1.014 106 S CA 0.553 58.753 58.200 -0.000 0.000 0.950 106 S CB -0.546 62.650 63.200 -0.007 0.000 0.784 106 S HN 0.783 nan 8.310 nan 0.000 0.504 107 K N 1.941 122.344 120.400 0.006 0.000 2.057 107 K HA 0.173 4.493 4.320 -0.000 0.000 0.206 107 K C 0.881 177.487 176.600 0.010 0.000 1.050 107 K CA 1.113 57.404 56.287 0.007 0.000 0.935 107 K CB -0.279 32.226 32.500 0.008 0.000 0.715 107 K HN 0.555 nan 8.250 nan 0.000 0.439 108 G N -0.994 107.813 108.800 0.012 0.000 2.337 108 G HA2 0.156 4.116 3.960 -0.000 0.000 0.298 108 G HA3 0.156 4.116 3.960 -0.000 0.000 0.298 108 G C -1.803 173.107 174.900 0.017 0.000 1.335 108 G CA -0.733 44.375 45.100 0.014 0.000 0.875 108 G HN -0.054 nan 8.290 nan 0.000 0.579 109 V N 0.943 120.866 119.914 0.016 0.000 2.406 109 V HA 0.724 4.844 4.120 -0.000 0.000 0.272 109 V C 0.310 176.413 176.094 0.014 0.000 1.043 109 V CA 0.308 62.618 62.300 0.017 0.000 0.915 109 V CB 0.167 31.997 31.823 0.012 0.000 0.988 109 V HN 1.007 nan 8.190 nan 0.000 0.466 110 M N 2.330 121.942 119.600 0.020 0.000 3.767 110 M HA 0.501 4.981 4.480 -0.000 0.000 0.327 110 M C -0.141 176.176 176.300 0.029 0.000 1.529 110 M CA -0.669 54.642 55.300 0.019 0.000 0.871 110 M CB 0.283 32.892 32.600 0.015 0.000 2.008 110 M HN 0.149 nan 8.290 nan 0.000 0.485 111 T N 1.082 115.652 114.554 0.028 0.000 2.908 111 T HA 0.025 4.375 4.350 -0.000 0.000 0.325 111 T C 0.567 175.289 174.700 0.037 0.000 1.092 111 T CA 0.764 62.886 62.100 0.037 0.000 1.125 111 T CB 0.151 69.033 68.868 0.023 0.000 1.016 111 T HN 0.818 nan 8.240 nan 0.000 0.550 112 D N 0.877 121.304 120.400 0.045 0.000 2.097 112 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 112 D C 2.171 178.485 176.300 0.023 0.000 0.984 112 D CA 0.980 55.003 54.000 0.039 0.000 0.826 112 D CB -0.023 40.800 40.800 0.038 0.000 0.973 112 D HN 0.369 nan 8.370 nan 0.000 0.460 113 R N 0.523 121.034 120.500 0.018 0.000 2.096 113 R HA -0.116 4.224 4.340 -0.000 0.000 0.240 113 R C 2.039 178.344 176.300 0.008 0.000 1.139 113 R CA 1.627 57.732 56.100 0.009 0.000 0.952 113 R CB -0.877 29.425 30.300 0.004 0.000 0.854 113 R HN 0.231 nan 8.270 nan 0.000 0.436 114 A N 0.240 123.067 122.820 0.010 0.000 2.070 114 A HA -0.027 4.293 4.320 -0.000 0.000 0.220 114 A C 2.262 179.853 177.584 0.011 0.000 1.159 114 A CA 1.629 53.671 52.037 0.008 0.000 0.656 114 A CB -0.414 18.591 19.000 0.008 0.000 0.800 114 A HN 0.534 nan 8.150 nan 0.000 0.453 115 A N -0.291 122.539 122.820 0.016 0.000 1.878 115 A HA -0.013 4.307 4.320 -0.000 0.000 0.213 115 A C 2.186 179.779 177.584 0.015 0.000 1.192 115 A CA 1.012 53.060 52.037 0.018 0.000 0.619 115 A CB -0.384 18.632 19.000 0.026 0.000 0.837 115 A HN 0.466 nan 8.150 nan 0.000 0.446 116 R N -0.403 120.105 120.500 0.013 0.000 2.152 116 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 116 R C 2.438 178.742 176.300 0.007 0.000 1.117 116 R CA 1.382 57.487 56.100 0.010 0.000 0.981 116 R CB -0.313 29.991 30.300 0.007 0.000 0.870 116 R HN 0.784 nan 8.270 nan 0.000 0.451 117 Q N 0.659 120.463 119.800 0.006 0.000 1.895 117 Q HA -0.169 4.171 4.340 -0.000 0.000 0.217 117 Q C 1.242 177.245 176.000 0.004 0.000 1.003 117 Q CA 2.085 57.890 55.803 0.004 0.000 0.871 117 Q CB -0.188 28.552 28.738 0.003 0.000 0.941 117 Q HN 0.354 nan 8.270 nan 0.000 0.421 118 A N 0.143 122.966 122.820 0.005 0.000 2.346 118 A HA 0.319 4.639 4.320 -0.000 0.000 0.242 118 A C 0.720 178.308 177.584 0.006 0.000 1.323 118 A CA 0.573 52.613 52.037 0.005 0.000 0.940 118 A CB -1.037 17.966 19.000 0.005 0.000 0.943 118 A HN 0.666 nan 8.150 nan 0.000 0.501 119 G N -0.020 108.785 108.800 0.007 0.000 2.247 119 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.260 119 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.260 119 G C -0.236 174.670 174.900 0.009 0.000 0.852 119 G CA 0.703 45.808 45.100 0.008 0.000 1.281 119 G HN 0.575 nan 8.290 nan 0.000 0.378 120 L N 0.392 121.623 121.223 0.013 0.000 2.301 120 L HA 0.919 5.259 4.340 -0.000 0.000 0.264 120 L C 0.805 177.688 176.870 0.021 0.000 1.016 120 L CA -0.832 54.017 54.840 0.015 0.000 0.821 120 L CB 2.389 44.458 42.059 0.016 0.000 1.346 120 L HN 0.470 nan 8.230 nan 0.000 0.429 121 G N -0.578 108.235 108.800 0.022 0.000 2.590 121 G HA2 0.701 4.661 3.960 -0.000 0.000 0.310 121 G HA3 0.701 4.661 3.960 -0.000 0.000 0.310 121 G C -0.918 174.008 174.900 0.042 0.000 1.347 121 G CA -0.349 44.771 45.100 0.033 0.000 0.963 121 G HN 0.840 nan 8.290 nan 0.000 0.494 122 G N 0.118 108.962 108.800 0.073 0.000 2.721 122 G HA2 0.570 4.530 3.960 -0.000 0.000 0.296 122 G HA3 0.570 4.530 3.960 -0.000 0.000 0.296 122 G C -1.206 173.806 174.900 0.186 0.000 1.383 122 G CA -0.713 44.448 45.100 0.103 0.000 0.788 122 G HN 0.675 nan 8.290 nan 0.000 0.500 123 E N 0.489 120.835 120.200 0.244 0.000 2.257 123 E HA 0.247 4.597 4.350 -0.000 0.000 0.278 123 E C 0.325 176.971 176.600 0.077 0.000 1.049 123 E CA -0.661 55.886 56.400 0.245 0.000 0.876 123 E CB 0.415 30.294 29.700 0.299 0.000 1.035 123 E HN 0.205 nan 8.360 nan 0.000 0.419 124 I N 5.113 125.693 120.570 0.018 0.000 3.060 124 I HA -0.033 4.137 4.170 -0.000 0.000 0.285 124 I C 1.263 177.345 176.117 -0.058 0.000 1.190 124 I CA 0.446 61.747 61.300 0.003 0.000 1.363 124 I CB 0.252 38.257 38.000 0.007 0.000 1.396 124 I HN 0.781 nan 8.210 nan 0.000 0.607 125 I N 1.261 121.786 120.570 -0.075 0.000 3.859 125 I HA 0.089 4.259 4.170 -0.000 0.000 0.266 125 I C -0.103 175.909 176.117 -0.174 0.000 1.132 125 I CA 0.373 61.612 61.300 -0.101 0.000 1.361 125 I CB 1.063 39.033 38.000 -0.050 0.000 1.690 125 I HN 0.718 nan 8.210 nan 0.000 0.424 126 C N -0.760 118.439 119.300 -0.169 0.000 3.171 126 C HA 0.569 5.029 4.460 -0.000 0.000 0.336 126 C C -1.521 173.423 174.990 -0.077 0.000 1.198 126 C CA -0.849 58.041 59.018 -0.213 0.000 1.319 126 C CB 0.661 28.333 27.740 -0.113 0.000 1.682 126 C HN 0.276 nan 8.230 nan 0.000 0.497 127 Y N 2.070 122.342 120.300 -0.047 0.000 2.717 127 Y HA 0.506 5.056 4.550 0.000 0.000 0.329 127 Y C 0.478 176.329 175.900 -0.082 0.000 1.017 127 Y CA -1.197 56.875 58.100 -0.045 0.000 1.275 127 Y CB 0.477 38.915 38.460 -0.037 0.000 1.109 127 Y HN 0.639 nan 8.280 nan 0.000 0.511 128 V N 3.235 123.173 119.914 0.040 0.000 2.572 128 V HA 0.547 4.667 4.120 -0.000 0.000 0.291 128 V C 0.726 176.724 176.094 -0.160 0.000 1.039 128 V CA -0.550 61.655 62.300 -0.158 0.000 1.055 128 V CB 0.281 31.934 31.823 -0.283 0.000 0.969 128 V HN 0.801 nan 8.190 nan 0.000 0.482 129 A N 0.000 122.686 122.820 -0.224 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 51.965 52.037 -0.120 0.000 0.836 129 A CB 0.000 18.965 19.000 -0.059 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486