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 2ivb_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYRFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI IAAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE LPTKPF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 I N 4.691 125.265 120.570 0.006 0.000 2.815 2 I HA 0.130 4.304 4.170 0.005 0.000 0.291 2 I C -0.570 175.551 176.117 0.006 0.000 1.209 2 I CA 0.756 62.061 61.300 0.008 0.000 1.431 2 I CB 0.287 38.291 38.000 0.008 0.000 1.351 2 I HN 0.612 nan 8.210 nan 0.000 0.585 3 Q N 5.954 125.759 119.800 0.007 0.000 2.372 3 Q HA 0.508 4.851 4.340 0.005 0.000 0.273 3 Q C -1.152 174.850 176.000 0.003 0.000 1.078 3 Q CA -0.756 55.050 55.803 0.004 0.000 0.806 3 Q CB 2.161 30.902 28.738 0.005 0.000 1.332 3 Q HN 0.752 nan 8.270 nan 0.000 0.435 4 S N 0.757 116.457 115.700 0.001 0.000 2.595 4 S HA 0.655 5.128 4.470 0.005 0.000 0.281 4 S C -0.626 173.972 174.600 -0.004 0.000 1.117 4 S CA -0.878 57.321 58.200 -0.002 0.000 0.873 4 S CB 2.443 65.642 63.200 -0.002 0.000 1.108 4 S HN 0.363 nan 8.310 nan 0.000 0.477 5 Q N 0.734 120.530 119.800 -0.007 0.000 2.248 5 Q HA 0.532 4.875 4.340 0.005 0.000 0.263 5 Q C 0.547 176.542 176.000 -0.009 0.000 1.007 5 Q CA -0.570 55.228 55.803 -0.008 0.000 0.877 5 Q CB 1.822 30.553 28.738 -0.011 0.000 1.315 5 Q HN 0.933 nan 8.270 nan 0.000 0.454 6 I N -2.339 118.226 120.570 -0.009 0.000 4.403 6 I HA 0.360 4.533 4.170 0.005 0.000 0.331 6 I C 0.100 176.211 176.117 -0.010 0.000 1.327 6 I CA -0.200 61.095 61.300 -0.009 0.000 1.175 6 I CB 0.710 38.706 38.000 -0.007 0.000 1.165 6 I HN 0.247 nan 8.210 nan 0.000 0.413 7 N N 2.243 120.937 118.700 -0.010 0.000 2.491 7 N HA 0.268 5.011 4.740 0.005 0.000 0.274 7 N C 0.936 176.439 175.510 -0.012 0.000 1.023 7 N CA -0.808 52.236 53.050 -0.010 0.000 0.902 7 N CB 1.386 39.868 38.487 -0.008 0.000 1.267 7 N HN 0.283 nan 8.380 nan 0.000 0.503 8 R N 2.801 123.293 120.500 -0.014 0.000 2.200 8 R HA -0.090 4.253 4.340 0.005 0.000 0.234 8 R C 0.267 176.558 176.300 -0.014 0.000 1.127 8 R CA 0.996 57.086 56.100 -0.017 0.000 0.989 8 R CB -0.316 29.972 30.300 -0.019 0.000 0.869 8 R HN 0.371 nan 8.270 nan 0.000 0.459 9 N N 1.305 119.998 118.700 -0.011 0.000 2.223 9 N HA -0.107 4.636 4.740 0.005 0.000 0.185 9 N C 1.722 177.227 175.510 -0.008 0.000 1.016 9 N CA 1.158 54.203 53.050 -0.009 0.000 0.863 9 N CB -0.137 38.346 38.487 -0.007 0.000 0.983 9 N HN 0.223 nan 8.380 nan 0.000 0.429 10 I N 1.335 121.900 120.570 -0.008 0.000 2.091 10 I HA -0.234 3.939 4.170 0.005 0.000 0.239 10 I C 2.166 178.279 176.117 -0.007 0.000 1.061 10 I CA 1.297 62.593 61.300 -0.007 0.000 1.317 10 I CB -0.867 37.130 38.000 -0.006 0.000 1.031 10 I HN 0.129 nan 8.210 nan 0.000 0.401 11 R N 0.439 120.932 120.500 -0.011 0.000 2.148 11 R HA -0.003 4.340 4.340 0.005 0.000 0.223 11 R C 2.293 178.585 176.300 -0.013 0.000 1.088 11 R CA 0.747 56.838 56.100 -0.014 0.000 0.985 11 R CB -0.546 29.741 30.300 -0.022 0.000 0.880 11 R HN 0.424 nan 8.270 nan 0.000 0.451 12 L N 0.468 121.684 121.223 -0.013 0.000 2.109 12 L HA -0.143 4.200 4.340 0.005 0.000 0.207 12 L C 1.767 178.635 176.870 -0.003 0.000 1.086 12 L CA 1.066 55.900 54.840 -0.010 0.000 0.760 12 L CB -0.463 41.589 42.059 -0.011 0.000 0.910 12 L HN 0.023 nan 8.230 nan 0.000 0.437 13 D N 0.354 120.752 120.400 -0.003 0.000 2.123 13 D HA -0.200 4.443 4.640 0.005 0.000 0.196 13 D C 2.073 178.374 176.300 0.003 0.000 0.992 13 D CA 1.119 55.119 54.000 0.000 0.000 0.833 13 D CB -0.205 40.594 40.800 -0.001 0.000 0.954 13 D HN 0.119 nan 8.370 nan 0.000 0.455 14 L N 1.020 122.244 121.223 0.001 0.000 2.042 14 L HA -0.142 4.201 4.340 0.005 0.000 0.210 14 L C 2.120 178.996 176.870 0.010 0.000 1.076 14 L CA 1.995 56.837 54.840 0.004 0.000 0.749 14 L CB -0.874 41.186 42.059 0.001 0.000 0.893 14 L HN -0.007 nan 8.230 nan 0.000 0.432 15 A N -0.737 122.088 122.820 0.009 0.000 1.908 15 A HA -0.243 4.080 4.320 0.005 0.000 0.218 15 A C 2.002 179.604 177.584 0.029 0.000 1.181 15 A CA 1.995 54.044 52.037 0.021 0.000 0.627 15 A CB -0.901 18.106 19.000 0.011 0.000 0.818 15 A HN 0.577 nan 8.150 nan 0.000 0.445 16 D N 0.046 120.457 120.400 0.020 0.000 2.117 16 D HA -0.048 4.595 4.640 0.005 0.000 0.197 16 D C 2.244 178.555 176.300 0.017 0.000 0.987 16 D CA 1.495 55.507 54.000 0.020 0.000 0.829 16 D CB -0.491 40.317 40.800 0.013 0.000 0.961 16 D HN 0.439 nan 8.370 nan 0.000 0.460 17 A N 0.923 123.751 122.820 0.013 0.000 1.877 17 A HA -0.143 4.180 4.320 0.005 0.000 0.216 17 A C 2.396 179.986 177.584 0.010 0.000 1.186 17 A CA 0.885 52.927 52.037 0.009 0.000 0.620 17 A CB -0.772 18.232 19.000 0.006 0.000 0.822 17 A HN 0.177 nan 8.150 nan 0.000 0.443 18 I N -0.217 120.364 120.570 0.017 0.000 2.151 18 I HA -0.300 3.873 4.170 0.005 0.000 0.243 18 I C 2.349 178.475 176.117 0.015 0.000 1.080 18 I CA 1.337 62.650 61.300 0.021 0.000 1.339 18 I CB -0.328 37.696 38.000 0.041 0.000 1.039 18 I HN 0.309 nan 8.210 nan 0.000 0.409 19 L N -0.369 120.873 121.223 0.031 0.000 2.141 19 L HA -0.211 4.132 4.340 0.005 0.000 0.209 19 L C 2.511 179.379 176.870 -0.003 0.000 1.094 19 L CA 0.766 55.621 54.840 0.025 0.000 0.763 19 L CB -0.473 41.622 42.059 0.061 0.000 0.908 19 L HN 0.298 nan 8.230 nan 0.000 0.437 20 L N -0.740 120.483 121.223 0.000 0.000 2.027 20 L HA -0.171 4.172 4.340 0.005 0.000 0.206 20 L C 2.754 179.614 176.870 -0.017 0.000 1.074 20 L CA 1.872 56.708 54.840 -0.007 0.000 0.745 20 L CB -0.608 41.450 42.059 -0.002 0.000 0.898 20 L HN 0.135 nan 8.230 nan 0.000 0.433 21 S N -0.561 115.129 115.700 -0.016 0.000 2.365 21 S HA -0.328 4.145 4.470 0.005 0.000 0.225 21 S C 2.239 176.816 174.600 -0.039 0.000 1.039 21 S CA 2.040 60.227 58.200 -0.022 0.000 1.033 21 S CB -0.433 62.758 63.200 -0.016 0.000 0.887 21 S HN 0.536 nan 8.310 nan 0.000 0.447 22 K N 0.418 120.785 120.400 -0.056 0.000 2.063 22 K HA -0.080 4.243 4.320 0.005 0.000 0.208 22 K C 2.177 178.718 176.600 -0.099 0.000 1.048 22 K CA 1.335 57.561 56.287 -0.101 0.000 0.928 22 K CB -0.546 31.852 32.500 -0.169 0.000 0.713 22 K HN 0.409 nan 8.250 nan 0.000 0.442 23 A N 1.396 124.171 122.820 -0.074 0.000 1.898 23 A HA -0.147 4.176 4.320 0.005 0.000 0.216 23 A C 1.894 179.452 177.584 -0.043 0.000 1.181 23 A CA 1.580 53.582 52.037 -0.058 0.000 0.620 23 A CB -0.338 18.640 19.000 -0.036 0.000 0.819 23 A HN 0.327 nan 8.150 nan 0.000 0.442 24 K N -0.200 120.179 120.400 -0.035 0.000 2.152 24 K HA -0.121 4.202 4.320 0.005 0.000 0.206 24 K C 1.469 178.052 176.600 -0.029 0.000 1.048 24 K CA 1.578 57.849 56.287 -0.026 0.000 0.933 24 K CB -0.107 32.381 32.500 -0.020 0.000 0.721 24 K HN 0.433 nan 8.250 nan 0.000 0.447 25 K N 0.303 120.680 120.400 -0.038 0.000 2.404 25 K HA -0.024 4.299 4.320 0.005 0.000 0.194 25 K C -0.190 176.383 176.600 -0.045 0.000 1.023 25 K CA 0.177 56.441 56.287 -0.038 0.000 1.094 25 K CB 0.392 32.868 32.500 -0.040 0.000 0.841 25 K HN -0.009 nan 8.250 nan 0.000 0.523 26 D N 0.946 121.314 120.400 -0.053 0.000 2.772 26 D HA -0.160 4.483 4.640 0.005 0.000 0.233 26 D C -1.044 175.213 176.300 -0.073 0.000 1.143 26 D CA 0.395 54.361 54.000 -0.056 0.000 0.700 26 D CB -0.774 40.004 40.800 -0.037 0.000 1.076 26 D HN -0.040 nan 8.370 nan 0.000 0.430 27 L N 0.409 121.570 121.223 -0.103 0.000 2.418 27 L HA 0.428 4.771 4.340 0.005 0.000 0.265 27 L C 1.194 177.950 176.870 -0.190 0.000 1.143 27 L CA -0.173 54.591 54.840 -0.126 0.000 0.809 27 L CB 1.277 43.257 42.059 -0.131 0.000 1.124 27 L HN 0.256 nan 8.230 nan 0.000 0.456 28 S N 0.830 116.437 115.700 -0.156 0.000 2.651 28 S HA 0.440 4.913 4.470 0.005 0.000 0.291 28 S C 1.046 175.529 174.600 -0.196 0.000 1.141 28 S CA -0.513 57.583 58.200 -0.173 0.000 1.027 28 S CB 0.499 63.671 63.200 -0.047 0.000 1.043 28 S HN 0.384 nan 8.310 nan 0.000 0.530 29 F N 1.040 120.995 119.950 0.008 0.000 2.171 29 F HA 0.013 4.543 4.527 0.006 0.000 0.300 29 F C 2.866 178.674 175.800 0.013 0.000 1.090 29 F CA 1.264 59.270 58.000 0.009 0.000 1.293 29 F CB -0.726 38.278 39.000 0.007 0.000 1.013 29 F HN 0.792 nan 8.300 nan 0.000 0.486 30 A N 0.594 123.517 122.820 0.172 0.000 1.892 30 A HA -0.266 4.057 4.320 0.005 0.000 0.218 30 A C 2.055 179.679 177.584 0.068 0.000 1.188 30 A CA 2.230 54.328 52.037 0.103 0.000 0.631 30 A CB -0.802 18.243 19.000 0.075 0.000 0.822 30 A HN 0.533 nan 8.150 nan 0.000 0.447 31 E N -0.453 119.770 120.200 0.038 0.000 2.112 31 E HA -0.038 4.315 4.350 0.005 0.000 0.190 31 E C 1.882 178.496 176.600 0.024 0.000 0.979 31 E CA 0.911 57.323 56.400 0.019 0.000 0.814 31 E CB -0.332 29.365 29.700 -0.005 0.000 0.762 31 E HN 0.677 nan 8.360 nan 0.000 0.460 32 I N 1.869 122.455 120.570 0.027 0.000 2.208 32 I HA -0.261 3.912 4.170 0.005 0.000 0.245 32 I C 2.505 178.662 176.117 0.067 0.000 1.097 32 I CA 1.230 62.555 61.300 0.041 0.000 1.363 32 I CB -0.224 37.808 38.000 0.053 0.000 1.051 32 I HN 0.100 nan 8.210 nan 0.000 0.413 33 A N -0.514 122.359 122.820 0.090 0.000 2.119 33 A HA -0.122 4.201 4.320 0.005 0.000 0.216 33 A C 0.902 178.525 177.584 0.064 0.000 1.152 33 A CA 0.269 52.360 52.037 0.090 0.000 0.708 33 A CB -0.591 18.473 19.000 0.106 0.000 0.805 33 A HN 0.398 nan 8.150 nan 0.000 0.460 34 D N -1.183 119.247 120.400 0.051 0.000 2.458 34 D HA 0.367 5.010 4.640 0.005 0.000 0.243 34 D C 1.286 177.605 176.300 0.031 0.000 1.146 34 D CA 1.612 55.633 54.000 0.036 0.000 0.877 34 D CB 0.215 41.032 40.800 0.028 0.000 1.176 34 D HN 0.488 nan 8.370 nan 0.000 0.461 35 G N 2.395 111.211 108.800 0.027 0.000 2.176 35 G HA2 -0.334 3.629 3.960 0.005 0.000 0.253 35 G HA3 -0.334 3.629 3.960 0.005 0.000 0.253 35 G C 1.085 176.000 174.900 0.025 0.000 0.979 35 G CA 0.891 46.004 45.100 0.022 0.000 0.641 35 G HN 0.751 nan 8.290 nan 0.000 0.530 36 T N -2.442 112.133 114.554 0.035 0.000 3.054 36 T HA 0.420 4.773 4.350 0.005 0.000 0.259 36 T C 2.490 177.207 174.700 0.028 0.000 1.092 36 T CA 1.731 63.855 62.100 0.040 0.000 1.121 36 T CB 0.265 69.172 68.868 0.065 0.000 0.912 36 T HN 2.187 nan 8.240 nan 0.000 0.489 37 G N 1.101 109.914 108.800 0.020 0.000 2.157 37 G HA2 -0.171 3.792 3.960 0.005 0.000 0.248 37 G HA3 -0.171 3.792 3.960 0.005 0.000 0.248 37 G C -0.162 174.734 174.900 -0.006 0.000 0.979 37 G CA 0.191 45.293 45.100 0.003 0.000 0.650 37 G HN 0.634 nan 8.290 nan 0.000 0.529 38 L N 0.190 121.425 121.223 0.020 0.000 2.354 38 L HA 0.828 5.171 4.340 0.005 0.000 0.269 38 L C 0.897 177.807 176.870 0.066 0.000 1.005 38 L CA -0.829 54.025 54.840 0.023 0.000 0.819 38 L CB 1.950 44.061 42.059 0.087 0.000 1.311 38 L HN 0.268 nan 8.230 nan 0.000 0.423 39 A N 1.056 123.915 122.820 0.065 0.000 2.466 39 A HA 0.092 4.415 4.320 0.005 0.000 0.238 39 A C 1.074 178.730 177.584 0.120 0.000 1.074 39 A CA 0.013 52.098 52.037 0.079 0.000 0.774 39 A CB 0.266 19.305 19.000 0.066 0.000 1.015 39 A HN 0.962 nan 8.150 nan 0.000 0.498 40 E N 1.142 121.392 120.200 0.083 0.000 2.070 40 E HA -0.246 4.107 4.350 0.005 0.000 0.197 40 E C 2.223 178.853 176.600 0.050 0.000 1.004 40 E CA 1.602 58.049 56.400 0.078 0.000 0.805 40 E CB -0.154 29.581 29.700 0.059 0.000 0.744 40 E HN 0.824 nan 8.360 nan 0.000 0.451 41 A N 0.332 123.177 122.820 0.041 0.000 1.930 41 A HA -0.176 4.147 4.320 0.005 0.000 0.217 41 A C 1.920 179.518 177.584 0.024 0.000 1.175 41 A CA 1.023 53.060 52.037 0.001 0.000 0.627 41 A CB -0.656 18.352 19.000 0.012 0.000 0.815 41 A HN 0.383 nan 8.150 nan 0.000 0.443 42 F N 0.574 120.514 119.950 -0.016 0.000 2.084 42 F HA -0.139 4.392 4.527 0.006 0.000 0.296 42 F C 2.284 178.079 175.800 -0.009 0.000 1.111 42 F CA 2.057 60.053 58.000 -0.006 0.000 1.224 42 F CB -0.268 38.736 39.000 0.006 0.000 0.991 42 F HN 0.027 nan 8.300 nan 0.000 0.471 43 V N -0.155 119.834 119.914 0.124 0.000 2.343 43 V HA -0.321 3.802 4.120 0.005 0.000 0.247 43 V C 2.303 178.365 176.094 -0.052 0.000 1.051 43 V CA 2.389 64.718 62.300 0.048 0.000 1.036 43 V CB -1.220 30.681 31.823 0.131 0.000 0.654 43 V HN 0.435 nan 8.190 nan 0.000 0.451 44 T N 0.550 115.064 114.554 -0.067 0.000 2.684 44 T HA -0.201 4.152 4.350 0.005 0.000 0.267 44 T C 2.087 176.651 174.700 -0.227 0.000 1.036 44 T CA 1.741 63.727 62.100 -0.189 0.000 1.148 44 T CB -0.499 68.121 68.868 -0.413 0.000 0.863 44 T HN 0.581 nan 8.240 nan 0.000 0.436 45 A N 1.471 124.145 122.820 -0.244 0.000 1.908 45 A HA 0.091 4.414 4.320 0.005 0.000 0.218 45 A C 2.653 180.083 177.584 -0.258 0.000 1.181 45 A CA 1.959 53.843 52.037 -0.254 0.000 0.627 45 A CB -1.141 17.701 19.000 -0.265 0.000 0.818 45 A HN 0.523 nan 8.150 nan 0.000 0.445 46 A N -0.074 122.551 122.820 -0.325 0.000 1.877 46 A HA -0.076 4.247 4.320 0.005 0.000 0.216 46 A C 2.150 179.665 177.584 -0.116 0.000 1.186 46 A CA 1.549 53.439 52.037 -0.245 0.000 0.620 46 A CB -0.687 18.156 19.000 -0.263 0.000 0.822 46 A HN 0.494 nan 8.150 nan 0.000 0.443 47 L N -0.680 120.502 121.223 -0.068 0.000 2.079 47 L HA -0.150 4.193 4.340 0.005 0.000 0.210 47 L C 1.921 178.784 176.870 -0.012 0.000 1.081 47 L CA 0.910 55.751 54.840 0.001 0.000 0.752 47 L CB -0.529 41.585 42.059 0.091 0.000 0.896 47 L HN 0.348 nan 8.230 nan 0.000 0.433 48 L N -0.210 120.978 121.223 -0.058 0.000 2.612 48 L HA 0.168 4.511 4.340 0.005 0.000 0.230 48 L C 1.313 178.142 176.870 -0.068 0.000 1.140 48 L CA 0.455 55.258 54.840 -0.061 0.000 0.896 48 L CB -0.486 41.511 42.059 -0.103 0.000 1.065 48 L HN 0.499 nan 8.230 nan 0.000 0.447 49 G N -0.061 108.695 108.800 -0.075 0.000 2.132 49 G HA2 -0.230 3.733 3.960 0.005 0.000 0.234 49 G HA3 -0.230 3.733 3.960 0.005 0.000 0.234 49 G C 0.664 175.514 174.900 -0.084 0.000 0.989 49 G CA -0.013 45.047 45.100 -0.067 0.000 0.676 49 G HN 0.359 nan 8.290 nan 0.000 0.522 50 Q N -0.910 118.818 119.800 -0.120 0.000 2.189 50 Q HA 0.267 4.610 4.340 0.005 0.000 0.223 50 Q C 0.776 176.679 176.000 -0.161 0.000 0.828 50 Q CA 0.656 56.384 55.803 -0.125 0.000 0.967 50 Q CB 0.887 29.549 28.738 -0.127 0.000 1.139 50 Q HN 0.668 nan 8.270 nan 0.000 0.497 51 Q N -0.614 119.056 119.800 -0.216 0.000 2.534 51 Q HA 0.719 5.062 4.340 0.005 0.000 0.290 51 Q C -1.388 174.493 176.000 -0.197 0.000 0.991 51 Q CA -0.631 55.000 55.803 -0.286 0.000 0.783 51 Q CB 2.010 30.286 28.738 -0.770 0.000 1.470 51 Q HN 0.040 nan 8.270 nan 0.000 0.406 52 A N 1.472 124.245 122.820 -0.078 0.000 2.304 52 A HA 0.722 5.045 4.320 0.005 0.000 0.323 52 A C -0.581 177.069 177.584 0.110 0.000 1.195 52 A CA -0.528 51.517 52.037 0.014 0.000 0.826 52 A CB 0.507 19.538 19.000 0.052 0.000 1.184 52 A HN 0.550 nan 8.150 nan 0.000 0.496 53 L N 3.194 124.467 121.223 0.084 0.000 2.350 53 L HA 0.346 4.689 4.340 0.005 0.000 0.275 53 L C -2.019 174.922 176.870 0.119 0.000 1.099 53 L CA -1.890 53.040 54.840 0.150 0.000 0.808 53 L CB 1.199 43.315 42.059 0.095 0.000 1.149 53 L HN 0.467 nan 8.230 nan 0.000 0.442 54 P HA 0.023 nan 4.420 nan 0.000 0.271 54 P C 0.170 177.501 177.300 0.052 0.000 1.233 54 P CA -0.141 63.000 63.100 0.068 0.000 0.789 54 P CB 0.692 32.421 31.700 0.049 0.000 0.951 55 A N 1.540 124.381 122.820 0.036 0.000 1.917 55 A HA -0.242 4.081 4.320 0.005 0.000 0.219 55 A C 1.699 179.300 177.584 0.028 0.000 1.182 55 A CA 2.159 54.212 52.037 0.028 0.000 0.633 55 A CB -1.349 17.663 19.000 0.020 0.000 0.819 55 A HN 0.506 nan 8.150 nan 0.000 0.448 56 D N -0.257 120.159 120.400 0.026 0.000 2.144 56 D HA 0.031 4.674 4.640 0.005 0.000 0.200 56 D C 2.227 178.545 176.300 0.031 0.000 0.978 56 D CA 1.407 55.421 54.000 0.024 0.000 0.833 56 D CB -0.445 40.366 40.800 0.018 0.000 0.961 56 D HN 0.432 nan 8.370 nan 0.000 0.470 57 A N 1.050 123.895 122.820 0.042 0.000 1.898 57 A HA -0.007 4.316 4.320 0.005 0.000 0.216 57 A C 2.303 179.918 177.584 0.052 0.000 1.181 57 A CA 2.050 54.120 52.037 0.055 0.000 0.620 57 A CB -0.703 18.348 19.000 0.084 0.000 0.819 57 A HN 0.221 nan 8.150 nan 0.000 0.442 58 A N -0.195 122.654 122.820 0.048 0.000 1.877 58 A HA -0.178 4.145 4.320 0.005 0.000 0.216 58 A C 2.259 179.860 177.584 0.028 0.000 1.186 58 A CA 1.577 53.636 52.037 0.038 0.000 0.620 58 A CB -0.502 18.518 19.000 0.034 0.000 0.822 58 A HN 0.530 nan 8.150 nan 0.000 0.443 59 R N -1.291 119.224 120.500 0.025 0.000 2.091 59 R HA -0.132 4.211 4.340 0.005 0.000 0.238 59 R C 2.148 178.460 176.300 0.019 0.000 1.136 59 R CA 1.507 57.619 56.100 0.019 0.000 0.959 59 R CB -0.556 29.754 30.300 0.017 0.000 0.856 59 R HN 0.505 nan 8.270 nan 0.000 0.437 60 L N 0.872 122.109 121.223 0.023 0.000 2.005 60 L HA -0.147 4.196 4.340 0.005 0.000 0.207 60 L C 2.344 179.228 176.870 0.024 0.000 1.072 60 L CA 1.640 56.494 54.840 0.023 0.000 0.744 60 L CB -0.563 41.512 42.059 0.026 0.000 0.895 60 L HN 0.083 nan 8.230 nan 0.000 0.433 61 V N -2.205 117.727 119.914 0.031 0.000 2.490 61 V HA -0.042 4.082 4.120 0.005 0.000 0.250 61 V C 2.286 178.393 176.094 0.022 0.000 1.061 61 V CA 1.688 64.006 62.300 0.031 0.000 1.064 61 V CB -1.963 29.887 31.823 0.044 0.000 0.670 61 V HN 0.444 nan 8.190 nan 0.000 0.461 62 G N -0.313 108.499 108.800 0.020 0.000 2.421 62 G HA2 -0.018 3.945 3.960 0.005 0.000 0.217 62 G HA3 -0.018 3.945 3.960 0.005 0.000 0.217 62 G C 1.689 176.595 174.900 0.009 0.000 1.143 62 G CA 0.986 46.094 45.100 0.014 0.000 0.784 62 G HN 0.872 nan 8.290 nan 0.000 0.541 63 A N 1.144 123.970 122.820 0.010 0.000 1.873 63 A HA 0.038 4.361 4.320 0.005 0.000 0.215 63 A C 2.270 179.856 177.584 0.003 0.000 1.186 63 A CA 1.791 53.832 52.037 0.006 0.000 0.616 63 A CB -0.324 18.681 19.000 0.007 0.000 0.823 63 A HN 0.352 nan 8.150 nan 0.000 0.442 64 K N -0.664 119.738 120.400 0.004 0.000 2.209 64 K HA 0.005 4.328 4.320 0.005 0.000 0.204 64 K C 1.082 177.677 176.600 -0.009 0.000 1.048 64 K CA 1.137 57.422 56.287 -0.002 0.000 0.940 64 K CB -0.218 32.282 32.500 -0.001 0.000 0.729 64 K HN 0.442 nan 8.250 nan 0.000 0.451 65 L N 0.219 121.439 121.223 -0.005 0.000 2.728 65 L HA 0.081 4.424 4.340 0.005 0.000 0.238 65 L C -0.151 176.715 176.870 -0.006 0.000 1.143 65 L CA -0.245 54.589 54.840 -0.009 0.000 0.937 65 L CB 0.131 42.187 42.059 -0.004 0.000 1.225 65 L HN 0.145 nan 8.230 nan 0.000 0.507 66 D N 1.443 121.841 120.400 -0.003 0.000 2.686 66 D HA -0.216 4.427 4.640 0.005 0.000 0.235 66 D C -0.229 176.072 176.300 0.000 0.000 1.160 66 D CA 0.622 54.621 54.000 -0.002 0.000 0.645 66 D CB -0.835 39.963 40.800 -0.004 0.000 1.039 66 D HN 0.172 nan 8.370 nan 0.000 0.423 67 L N 0.703 121.928 121.223 0.003 0.000 2.395 67 L HA 0.294 4.637 4.340 0.005 0.000 0.269 67 L C 1.357 178.229 176.870 0.004 0.000 1.133 67 L CA -0.712 54.130 54.840 0.004 0.000 0.812 67 L CB 0.621 42.684 42.059 0.007 0.000 1.125 67 L HN 0.193 nan 8.230 nan 0.000 0.452 68 D N 0.758 121.160 120.400 0.004 0.000 2.414 68 D HA 0.009 4.652 4.640 0.005 0.000 0.251 68 D C 0.637 176.940 176.300 0.004 0.000 1.252 68 D CA -0.425 53.577 54.000 0.003 0.000 0.999 68 D CB 0.689 41.490 40.800 0.002 0.000 1.093 68 D HN 0.325 nan 8.370 nan 0.000 0.515 69 E N -0.324 119.879 120.200 0.004 0.000 2.106 69 E HA -0.126 4.227 4.350 0.005 0.000 0.192 69 E C 1.375 177.978 176.600 0.005 0.000 0.984 69 E CA 0.952 57.355 56.400 0.005 0.000 0.806 69 E CB -0.270 29.433 29.700 0.004 0.000 0.750 69 E HN 0.485 nan 8.360 nan 0.000 0.458 70 D N 0.242 120.645 120.400 0.004 0.000 2.117 70 D HA -0.078 4.565 4.640 0.005 0.000 0.197 70 D C 1.981 178.284 176.300 0.004 0.000 0.987 70 D CA 1.034 55.036 54.000 0.003 0.000 0.829 70 D CB -0.226 40.575 40.800 0.002 0.000 0.961 70 D HN -0.005 nan 8.370 nan 0.000 0.460 71 S N -0.020 115.682 115.700 0.004 0.000 2.383 71 S HA -0.042 4.431 4.470 0.005 0.000 0.227 71 S C 2.147 176.751 174.600 0.007 0.000 1.026 71 S CA 0.390 58.593 58.200 0.005 0.000 0.981 71 S CB -0.050 63.153 63.200 0.005 0.000 0.818 71 S HN 0.268 nan 8.310 nan 0.000 0.472 72 I N 0.855 121.430 120.570 0.008 0.000 2.315 72 I HA -0.139 4.034 4.170 0.005 0.000 0.248 72 I C 2.242 178.365 176.117 0.011 0.000 1.117 72 I CA 0.621 61.928 61.300 0.011 0.000 1.404 72 I CB -0.255 37.752 38.000 0.011 0.000 1.071 72 I HN 0.222 nan 8.210 nan 0.000 0.419 73 L N 0.786 122.014 121.223 0.009 0.000 1.994 73 L HA -0.201 4.142 4.340 0.005 0.000 0.208 73 L C 2.352 179.226 176.870 0.007 0.000 1.071 73 L CA 1.863 56.708 54.840 0.008 0.000 0.745 73 L CB -0.626 41.436 42.059 0.006 0.000 0.892 73 L HN 0.139 nan 8.230 nan 0.000 0.431 74 L N -1.224 120.002 121.223 0.004 0.000 2.043 74 L HA -0.300 4.043 4.340 0.005 0.000 0.212 74 L C 2.506 179.376 176.870 -0.000 0.000 1.075 74 L CA 1.444 56.285 54.840 0.001 0.000 0.752 74 L CB -0.597 41.461 42.059 -0.000 0.000 0.891 74 L HN 0.323 nan 8.230 nan 0.000 0.432 75 L N -0.870 120.355 121.223 0.003 0.000 2.265 75 L HA -0.210 4.133 4.340 0.005 0.000 0.215 75 L C 2.297 179.172 176.870 0.008 0.000 1.117 75 L CA 0.965 55.806 54.840 0.001 0.000 0.782 75 L CB -0.256 41.808 42.059 0.008 0.000 0.914 75 L HN 0.377 nan 8.230 nan 0.000 0.441 76 Q N -1.024 118.784 119.800 0.014 0.000 2.392 76 Q HA 0.127 4.470 4.340 0.005 0.000 0.203 76 Q C 0.391 176.402 176.000 0.019 0.000 0.917 76 Q CA 0.019 55.836 55.803 0.023 0.000 0.939 76 Q CB 0.309 29.061 28.738 0.024 0.000 1.063 76 Q HN 0.461 nan 8.270 nan 0.000 0.516 77 M N 1.193 120.798 119.600 0.009 0.000 2.233 77 M HA 0.133 4.616 4.480 0.005 0.000 0.350 77 M C -0.139 176.163 176.300 0.002 0.000 1.176 77 M CA -0.357 54.946 55.300 0.005 0.000 1.150 77 M CB 0.786 33.386 32.600 -0.001 0.000 1.530 77 M HN -0.027 nan 8.290 nan 0.000 0.459 78 I N 5.156 125.729 120.570 0.005 0.000 2.533 78 I HA 0.144 4.318 4.170 0.005 0.000 0.284 78 I C -1.819 174.292 176.117 -0.009 0.000 1.109 78 I CA -2.236 59.066 61.300 0.002 0.000 1.412 78 I CB -0.485 37.519 38.000 0.006 0.000 1.396 78 I HN 0.355 nan 8.210 nan 0.000 0.543 79 P HA 0.143 nan 4.420 nan 0.000 0.278 79 P C -0.571 176.714 177.300 -0.025 0.000 1.258 79 P CA -0.766 62.318 63.100 -0.027 0.000 0.811 79 P CB 1.520 33.194 31.700 -0.043 0.000 1.063 80 L N 2.957 124.165 121.223 -0.024 0.000 2.312 80 L HA 0.234 4.577 4.340 0.005 0.000 0.287 80 L C 0.503 177.355 176.870 -0.030 0.000 1.091 80 L CA -0.201 54.625 54.840 -0.024 0.000 0.846 80 L CB -0.847 41.201 42.059 -0.019 0.000 1.219 80 L HN 0.405 nan 8.230 nan 0.000 0.439 81 R N 3.261 123.740 120.500 -0.035 0.000 2.582 81 R HA 0.600 4.943 4.340 0.005 0.000 0.271 81 R C 0.111 176.387 176.300 -0.040 0.000 1.078 81 R CA 0.097 56.171 56.100 -0.044 0.000 1.127 81 R CB 0.808 31.076 30.300 -0.053 0.000 1.038 81 R HN 0.856 nan 8.270 nan 0.000 0.500 82 G N 0.380 109.153 108.800 -0.044 0.000 2.486 82 G HA2 -0.103 3.860 3.960 0.005 0.000 0.220 82 G HA3 -0.103 3.860 3.960 0.005 0.000 0.220 82 G C 0.173 175.052 174.900 -0.036 0.000 1.313 82 G CA -0.442 44.636 45.100 -0.037 0.000 1.187 82 G HN 0.844 nan 8.290 nan 0.000 0.599 83 C N 1.299 120.574 119.300 -0.040 0.000 2.563 83 C HA 0.553 5.016 4.460 0.005 0.000 0.268 83 C C 1.352 176.326 174.990 -0.026 0.000 1.365 83 C CA -0.374 58.621 59.018 -0.039 0.000 1.754 83 C CB -1.207 26.501 27.740 -0.053 0.000 1.932 83 C HN 0.593 nan 8.230 nan 0.000 0.536 84 I N 2.835 123.392 120.570 -0.021 0.000 2.416 84 I HA 0.154 4.328 4.170 0.005 0.000 0.288 84 I C 1.379 177.486 176.117 -0.016 0.000 1.051 84 I CA 0.333 61.624 61.300 -0.015 0.000 1.375 84 I CB 0.712 38.704 38.000 -0.014 0.000 1.407 84 I HN 0.198 nan 8.210 nan 0.000 0.516 85 D N 3.869 124.261 120.400 -0.013 0.000 2.104 85 D HA -0.234 4.409 4.640 0.005 0.000 0.194 85 D C 0.591 176.882 176.300 -0.015 0.000 0.994 85 D CA 1.640 55.632 54.000 -0.012 0.000 0.830 85 D CB 0.261 41.055 40.800 -0.009 0.000 0.959 85 D HN 0.597 nan 8.370 nan 0.000 0.452 86 D N -1.715 118.673 120.400 -0.020 0.000 2.846 86 D HA 0.246 4.889 4.640 0.005 0.000 0.279 86 D C 0.012 176.291 176.300 -0.035 0.000 1.222 86 D CA -0.305 53.681 54.000 -0.023 0.000 0.769 86 D CB -0.190 40.598 40.800 -0.020 0.000 1.299 86 D HN 0.197 nan 8.370 nan 0.000 0.537 87 R N -0.121 120.359 120.500 -0.033 0.000 2.299 87 R HA -0.231 4.113 4.340 0.005 0.000 0.153 87 R C 0.058 176.299 176.300 -0.099 0.000 0.885 87 R CA 1.775 57.852 56.100 -0.039 0.000 1.883 87 R CB -1.375 28.911 30.300 -0.024 0.000 0.864 87 R HN 0.371 nan 8.270 nan 0.000 0.666 88 I N 2.401 122.876 120.570 -0.158 0.000 2.389 88 I HA 0.317 4.490 4.170 0.005 0.000 0.288 88 I C -2.293 173.732 176.117 -0.152 0.000 0.999 88 I CA -2.383 58.716 61.300 -0.334 0.000 1.129 88 I CB 1.804 39.580 38.000 -0.374 0.000 1.288 88 I HN -0.127 nan 8.210 nan 0.000 0.444 89 P HA 0.035 nan 4.420 nan 0.000 0.266 89 P C 0.816 178.170 177.300 0.091 0.000 1.195 89 P CA -0.064 63.060 63.100 0.040 0.000 0.768 89 P CB 0.613 32.380 31.700 0.112 0.000 0.838 90 T N -1.801 112.780 114.554 0.045 0.000 3.035 90 T HA -0.008 4.345 4.350 0.005 0.000 0.259 90 T C 0.534 175.256 174.700 0.038 0.000 1.078 90 T CA 0.214 62.323 62.100 0.015 0.000 1.132 90 T CB -0.544 68.319 68.868 -0.007 0.000 0.900 90 T HN 0.319 nan 8.240 nan 0.000 0.480 91 D N 2.921 123.365 120.400 0.074 0.000 2.383 91 D HA 0.231 4.874 4.640 0.005 0.000 0.252 91 D C -1.561 174.819 176.300 0.133 0.000 1.166 91 D CA -2.075 51.974 54.000 0.082 0.000 0.879 91 D CB 1.406 42.254 40.800 0.081 0.000 1.164 91 D HN -0.027 nan 8.370 nan 0.000 0.462 92 P HA -0.189 nan 4.420 nan 0.000 0.216 92 P C 1.130 178.535 177.300 0.176 0.000 1.157 92 P CA 1.490 64.670 63.100 0.133 0.000 0.880 92 P CB 0.109 31.852 31.700 0.071 0.000 0.791 93 T N -0.883 113.761 114.554 0.149 0.000 2.652 93 T HA -0.174 4.179 4.350 0.005 0.000 0.267 93 T C 1.797 176.666 174.700 0.282 0.000 1.039 93 T CA 1.640 63.847 62.100 0.178 0.000 1.153 93 T CB -0.829 68.132 68.868 0.153 0.000 0.863 93 T HN 0.121 nan 8.240 nan 0.000 0.428 94 M N -0.349 119.404 119.600 0.255 0.000 2.175 94 M HA -0.031 4.452 4.480 0.005 0.000 0.264 94 M C 2.215 178.697 176.300 0.305 0.000 1.063 94 M CA 1.472 56.946 55.300 0.289 0.000 1.119 94 M CB -0.495 32.200 32.600 0.159 0.000 1.377 94 M HN 0.225 nan 8.290 nan 0.000 0.415 95 Y N 1.469 121.866 120.300 0.162 0.000 2.207 95 Y HA -0.219 4.330 4.550 -0.002 0.000 0.287 95 Y C 2.382 178.381 175.900 0.164 0.000 1.156 95 Y CA 1.623 59.814 58.100 0.151 0.000 1.182 95 Y CB -0.100 38.409 38.460 0.082 0.000 0.979 95 Y HN 0.047 nan 8.280 nan 0.000 0.521 96 R N -0.269 120.281 120.500 0.083 0.000 2.127 96 R HA -0.195 4.148 4.340 0.005 0.000 0.238 96 R C 2.045 178.166 176.300 -0.298 0.000 1.134 96 R CA 1.599 57.624 56.100 -0.125 0.000 0.975 96 R CB -1.481 28.687 30.300 -0.220 0.000 0.865 96 R HN 0.444 nan 8.270 nan 0.000 0.447 97 F N -0.946 118.985 119.950 -0.032 0.000 2.206 97 F HA -0.149 4.379 4.527 0.002 0.000 0.298 97 F C 2.342 178.096 175.800 -0.078 0.000 1.090 97 F CA 0.847 58.827 58.000 -0.033 0.000 1.323 97 F CB -0.762 38.238 39.000 0.001 0.000 1.028 97 F HN -0.003 nan 8.300 nan 0.000 0.492 98 Y N 1.167 121.396 120.300 -0.119 0.000 2.145 98 Y HA -0.262 4.293 4.550 0.008 0.000 0.286 98 Y C 2.524 178.220 175.900 -0.339 0.000 1.145 98 Y CA 2.055 59.993 58.100 -0.270 0.000 1.148 98 Y CB -0.509 37.695 38.460 -0.427 0.000 0.981 98 Y HN 0.167 nan 8.280 nan 0.000 0.507 99 E N -0.157 119.766 120.200 -0.461 0.000 2.118 99 E HA -0.262 4.091 4.350 0.005 0.000 0.195 99 E C 2.099 178.581 176.600 -0.196 0.000 0.992 99 E CA 1.723 57.943 56.400 -0.300 0.000 0.804 99 E CB -0.231 29.404 29.700 -0.108 0.000 0.741 99 E HN 0.574 nan 8.360 nan 0.000 0.458 100 M N 0.395 119.914 119.600 -0.134 0.000 2.106 100 M HA -0.222 4.261 4.480 0.005 0.000 0.259 100 M C 2.436 178.729 176.300 -0.012 0.000 1.068 100 M CA 1.336 56.635 55.300 -0.001 0.000 1.100 100 M CB -0.299 32.312 32.600 0.020 0.000 1.351 100 M HN 0.262 nan 8.290 nan 0.000 0.404 101 L N -0.060 121.077 121.223 -0.144 0.000 2.046 101 L HA -0.229 4.114 4.340 0.005 0.000 0.208 101 L C 2.738 179.466 176.870 -0.238 0.000 1.077 101 L CA 1.451 56.179 54.840 -0.187 0.000 0.747 101 L CB -0.505 41.387 42.059 -0.277 0.000 0.896 101 L HN 0.419 nan 8.230 nan 0.000 0.432 102 Q N -0.826 118.760 119.800 -0.356 0.000 2.170 102 Q HA -0.142 4.201 4.340 0.005 0.000 0.203 102 Q C 2.122 178.009 176.000 -0.189 0.000 0.976 102 Q CA 1.276 56.920 55.803 -0.264 0.000 0.858 102 Q CB -0.026 28.576 28.738 -0.227 0.000 0.907 102 Q HN 0.425 nan 8.270 nan 0.000 0.433 103 V N -1.387 118.396 119.914 -0.219 0.000 2.500 103 V HA -0.117 4.006 4.120 0.005 0.000 0.243 103 V C 1.081 176.888 176.094 -0.479 0.000 1.039 103 V CA 1.205 63.284 62.300 -0.369 0.000 1.053 103 V CB -0.258 31.276 31.823 -0.482 0.000 0.695 103 V HN 0.265 nan 8.190 nan 0.000 0.463 104 Y N 0.053 120.312 120.300 -0.068 0.000 2.500 104 Y HA 0.375 4.928 4.550 0.005 0.000 0.246 104 Y C 2.215 178.084 175.900 -0.052 0.000 1.146 104 Y CA 0.282 58.353 58.100 -0.050 0.000 1.230 104 Y CB 0.319 38.753 38.460 -0.042 0.000 1.214 104 Y HN 0.210 nan 8.280 nan 0.000 0.526 105 G N 0.592 109.416 108.800 0.041 0.000 2.446 105 G HA2 -0.338 3.625 3.960 0.005 0.000 0.217 105 G HA3 -0.338 3.625 3.960 0.005 0.000 0.217 105 G C 1.797 176.707 174.900 0.016 0.000 1.168 105 G CA 1.972 47.078 45.100 0.009 0.000 0.771 105 G HN 0.417 nan 8.290 nan 0.000 0.551 106 T N -1.803 112.758 114.554 0.011 0.000 2.904 106 T HA -0.067 4.287 4.350 0.005 0.000 0.267 106 T C 2.306 177.028 174.700 0.037 0.000 1.059 106 T CA 1.954 64.066 62.100 0.019 0.000 1.137 106 T CB -0.607 68.268 68.868 0.012 0.000 0.879 106 T HN 0.172 nan 8.240 nan 0.000 0.467 107 T N 2.366 116.960 114.554 0.068 0.000 2.777 107 T HA 0.148 4.501 4.350 0.005 0.000 0.266 107 T C 1.902 176.637 174.700 0.060 0.000 1.040 107 T CA 1.000 63.156 62.100 0.092 0.000 1.141 107 T CB -0.509 68.480 68.868 0.202 0.000 0.868 107 T HN 0.267 nan 8.240 nan 0.000 0.444 108 L N 0.847 122.104 121.223 0.057 0.000 2.042 108 L HA -0.152 4.191 4.340 0.005 0.000 0.210 108 L C 2.723 179.566 176.870 -0.044 0.000 1.076 108 L CA 1.491 56.338 54.840 0.010 0.000 0.749 108 L CB -0.464 41.602 42.059 0.012 0.000 0.893 108 L HN 0.224 nan 8.230 nan 0.000 0.432 109 K N 0.262 120.628 120.400 -0.056 0.000 2.002 109 K HA -0.221 4.102 4.320 0.005 0.000 0.209 109 K C 2.157 178.650 176.600 -0.179 0.000 1.048 109 K CA 1.521 57.712 56.287 -0.159 0.000 0.930 109 K CB -0.171 32.299 32.500 -0.049 0.000 0.714 109 K HN 0.257 nan 8.250 nan 0.000 0.438 110 A N 1.510 124.324 122.820 -0.010 0.000 1.883 110 A HA -0.156 4.167 4.320 0.005 0.000 0.217 110 A C 2.170 179.778 177.584 0.041 0.000 1.186 110 A CA 1.590 53.662 52.037 0.058 0.000 0.624 110 A CB -0.648 18.389 19.000 0.061 0.000 0.822 110 A HN 0.367 nan 8.150 nan 0.000 0.444 111 L N -0.810 120.422 121.223 0.015 0.000 2.179 111 L HA -0.081 4.262 4.340 0.005 0.000 0.208 111 L C 2.470 179.367 176.870 0.045 0.000 1.096 111 L CA 0.536 55.390 54.840 0.022 0.000 0.779 111 L CB -0.549 41.521 42.059 0.019 0.000 0.922 111 L HN 0.229 nan 8.230 nan 0.000 0.443 112 V N -0.331 119.594 119.914 0.019 0.000 2.287 112 V HA -0.313 3.810 4.120 0.005 0.000 0.248 112 V C 2.591 178.744 176.094 0.098 0.000 1.053 112 V CA 1.774 64.123 62.300 0.082 0.000 1.027 112 V CB -0.729 31.032 31.823 -0.103 0.000 0.646 112 V HN 0.450 nan 8.190 nan 0.000 0.447 113 H N -0.239 118.887 119.070 0.094 0.000 2.353 113 H HA -0.152 4.406 4.556 0.004 0.000 0.300 113 H C 2.327 177.670 175.328 0.024 0.000 1.090 113 H CA 1.891 57.979 56.048 0.068 0.000 1.327 113 H CB -0.219 29.581 29.762 0.063 0.000 1.383 113 H HN 0.585 nan 8.280 nan 0.000 0.508 114 E N 1.154 121.424 120.200 0.118 0.000 2.072 114 E HA -0.136 4.217 4.350 0.005 0.000 0.191 114 E C 1.788 178.349 176.600 -0.064 0.000 0.985 114 E CA 1.092 57.508 56.400 0.027 0.000 0.801 114 E CB 0.209 29.916 29.700 0.012 0.000 0.750 114 E HN 0.381 nan 8.360 nan 0.000 0.452 115 K N -1.109 119.213 120.400 -0.130 0.000 2.167 115 K HA -0.019 4.304 4.320 0.005 0.000 0.203 115 K C 1.524 177.726 176.600 -0.662 0.000 1.052 115 K CA 0.979 57.023 56.287 -0.405 0.000 0.956 115 K CB 0.141 32.320 32.500 -0.535 0.000 0.735 115 K HN 0.143 nan 8.250 nan 0.000 0.451 116 F N -0.539 119.236 119.950 -0.292 0.000 2.532 116 F HA 0.282 4.813 4.527 0.006 0.000 0.278 116 F C 1.179 176.667 175.800 -0.520 0.000 0.975 116 F CA 0.419 58.033 58.000 -0.644 0.000 1.292 116 F CB 0.727 39.002 39.000 -1.209 0.000 1.112 116 F HN 0.115 nan 8.300 nan 0.000 0.703 117 G N -0.148 108.639 108.800 -0.022 0.000 2.315 117 G HA2 -0.011 3.952 3.960 0.005 0.000 0.296 117 G HA3 -0.011 3.952 3.960 0.005 0.000 0.296 117 G C -1.891 173.252 174.900 0.404 0.000 1.289 117 G CA -0.941 44.275 45.100 0.193 0.000 0.996 117 G HN -0.013 nan 8.290 nan 0.000 0.487 118 D N 0.707 121.280 120.400 0.289 0.000 2.390 118 D HA 0.585 5.228 4.640 0.005 0.000 0.249 118 D C 0.910 177.424 176.300 0.356 0.000 1.144 118 D CA 2.266 56.382 54.000 0.194 0.000 0.880 118 D CB 0.748 41.561 40.800 0.022 0.000 1.182 118 D HN 1.809 nan 8.370 nan 0.000 0.451 119 G N 1.946 110.973 108.800 0.377 0.000 2.247 119 G HA2 0.144 4.107 3.960 0.005 0.000 0.229 119 G HA3 0.144 4.107 3.960 0.005 0.000 0.229 119 G C -0.945 174.124 174.900 0.281 0.000 1.345 119 G CA -0.191 45.069 45.100 0.266 0.000 1.100 119 G HN 0.830 nan 8.290 nan 0.000 0.473 120 I N -2.325 118.342 120.570 0.162 0.000 2.969 120 I HA 0.789 4.962 4.170 0.005 0.000 0.307 120 I C -0.764 175.393 176.117 0.067 0.000 1.149 120 I CA -1.584 59.769 61.300 0.088 0.000 1.008 120 I CB 2.146 40.162 38.000 0.027 0.000 1.232 120 I HN 0.405 nan 8.210 nan 0.000 0.435 121 I N 3.471 124.035 120.570 -0.010 0.000 2.312 121 I HA 0.338 4.511 4.170 0.005 0.000 0.291 121 I C 0.839 176.943 176.117 -0.021 0.000 1.031 121 I CA -0.388 60.882 61.300 -0.051 0.000 1.293 121 I CB 0.865 38.804 38.000 -0.102 0.000 1.403 121 I HN 0.777 nan 8.210 nan 0.000 0.484 122 A N 5.587 128.399 122.820 -0.013 0.000 2.438 122 A HA 0.437 4.760 4.320 0.005 0.000 0.280 122 A C 1.191 178.751 177.584 -0.041 0.000 1.160 122 A CA -0.037 51.985 52.037 -0.025 0.000 0.821 122 A CB 0.113 19.100 19.000 -0.022 0.000 1.101 122 A HN 0.885 nan 8.150 nan 0.000 0.515 123 A N 3.020 125.756 122.820 -0.140 0.000 2.258 123 A HA 0.231 4.554 4.320 0.005 0.000 0.206 123 A C 1.167 178.467 177.584 -0.473 0.000 1.222 123 A CA 0.664 52.481 52.037 -0.367 0.000 0.822 123 A CB -0.344 18.475 19.000 -0.301 0.000 0.804 123 A HN 0.741 nan 8.150 nan 0.000 0.483 124 I N -1.463 118.985 120.570 -0.203 0.000 3.739 124 I HA 0.069 4.242 4.170 0.005 0.000 0.272 124 I C 0.476 176.623 176.117 0.049 0.000 1.167 124 I CA 0.237 61.481 61.300 -0.094 0.000 1.386 124 I CB -1.008 36.959 38.000 -0.054 0.000 1.490 124 I HN 0.245 nan 8.210 nan 0.000 0.452 125 N N 2.358 121.107 118.700 0.081 0.000 2.410 125 N HA -0.012 4.731 4.740 0.005 0.000 0.281 125 N C -1.489 174.201 175.510 0.300 0.000 1.241 125 N CA 0.483 53.614 53.050 0.136 0.000 0.998 125 N CB -0.459 38.074 38.487 0.077 0.000 1.376 125 N HN -0.077 nan 8.380 nan 0.000 0.490 126 F N 1.818 121.765 119.950 -0.004 0.000 2.601 126 F HA 0.400 4.931 4.527 0.007 0.000 0.309 126 F C -0.643 175.160 175.800 0.004 0.000 1.089 126 F CA -0.937 57.063 58.000 0.001 0.000 0.940 126 F CB 1.469 40.475 39.000 0.009 0.000 1.273 126 F HN 0.284 nan 8.300 nan 0.000 0.450 127 K N 3.564 123.772 120.400 -0.320 0.000 2.422 127 K HA 0.801 5.124 4.320 0.005 0.000 0.251 127 K C -2.371 173.931 176.600 -0.497 0.000 0.933 127 K CA -0.962 55.176 56.287 -0.248 0.000 0.798 127 K CB 2.652 35.064 32.500 -0.147 0.000 1.238 127 K HN 0.451 nan 8.250 nan 0.000 0.428 128 L N 2.939 124.035 121.223 -0.211 0.000 2.385 128 L HA 0.589 4.932 4.340 0.005 0.000 0.273 128 L C -1.754 175.078 176.870 -0.063 0.000 0.990 128 L CA -0.114 54.636 54.840 -0.151 0.000 0.821 128 L CB 1.656 43.743 42.059 0.048 0.000 1.279 128 L HN 0.993 nan 8.230 nan 0.000 0.412 129 D N 3.763 124.125 120.400 -0.064 0.000 2.756 129 D HA 0.427 5.070 4.640 0.005 0.000 0.226 129 D C -1.582 174.708 176.300 -0.016 0.000 1.186 129 D CA -0.400 53.583 54.000 -0.030 0.000 0.845 129 D CB 2.286 43.069 40.800 -0.028 0.000 1.610 129 D HN 0.284 nan 8.370 nan 0.000 0.465 130 V N 1.402 121.315 119.914 -0.002 0.000 2.378 130 V HA 0.391 4.514 4.120 0.005 0.000 0.288 130 V C 0.023 176.130 176.094 0.020 0.000 1.016 130 V CA -0.716 61.593 62.300 0.015 0.000 0.840 130 V CB 1.407 33.239 31.823 0.015 0.000 0.994 130 V HN 0.555 nan 8.190 nan 0.000 0.431 131 K N 4.231 124.646 120.400 0.023 0.000 2.323 131 K HA 0.500 4.823 4.320 0.005 0.000 0.259 131 K C -0.408 176.209 176.600 0.028 0.000 0.947 131 K CA -0.793 55.507 56.287 0.021 0.000 0.819 131 K CB 1.482 33.989 32.500 0.012 0.000 1.109 131 K HN 0.635 nan 8.250 nan 0.000 0.429 132 K N 3.638 124.055 120.400 0.029 0.000 2.312 132 K HA 0.232 4.555 4.320 0.005 0.000 0.287 132 K C -1.214 175.399 176.600 0.022 0.000 1.062 132 K CA -0.524 55.781 56.287 0.029 0.000 0.934 132 K CB 0.952 33.471 32.500 0.031 0.000 1.027 132 K HN 0.307 nan 8.250 nan 0.000 0.478 133 V N 3.149 123.075 119.914 0.020 0.000 2.769 133 V HA 0.502 4.625 4.120 0.005 0.000 0.312 133 V C -0.239 175.863 176.094 0.014 0.000 1.061 133 V CA -1.174 61.135 62.300 0.015 0.000 0.931 133 V CB 1.656 33.486 31.823 0.012 0.000 1.010 133 V HN 1.006 nan 8.190 nan 0.000 0.433 134 A N 2.043 124.870 122.820 0.011 0.000 2.511 134 A HA 0.268 4.591 4.320 0.005 0.000 0.242 134 A C 0.047 177.637 177.584 0.009 0.000 1.069 134 A CA 0.149 52.193 52.037 0.010 0.000 0.763 134 A CB -0.041 18.964 19.000 0.008 0.000 1.001 134 A HN 0.830 nan 8.150 nan 0.000 0.498 135 D N 2.812 123.217 120.400 0.009 0.000 2.280 135 D HA 0.327 4.970 4.640 0.005 0.000 0.243 135 D C -1.642 174.662 176.300 0.006 0.000 1.129 135 D CA -1.816 52.188 54.000 0.008 0.000 0.848 135 D CB 1.406 42.211 40.800 0.008 0.000 1.107 135 D HN 0.150 nan 8.370 nan 0.000 0.471 136 P HA -0.114 nan 4.420 nan 0.000 0.218 136 P C 0.737 178.040 177.300 0.004 0.000 1.148 136 P CA 0.903 64.005 63.100 0.004 0.000 0.822 136 P CB 0.444 32.146 31.700 0.003 0.000 0.784 137 E N -0.989 119.214 120.200 0.005 0.000 2.481 137 E HA 0.268 4.621 4.350 0.005 0.000 0.195 137 E C 0.462 177.065 176.600 0.005 0.000 1.047 137 E CA 0.361 56.764 56.400 0.005 0.000 0.867 137 E CB -0.202 29.500 29.700 0.005 0.000 0.858 137 E HN 0.148 nan 8.360 nan 0.000 0.513 138 G N -1.722 107.081 108.800 0.006 0.000 2.764 138 G HA2 0.402 4.365 3.960 0.005 0.000 0.678 138 G HA3 0.402 4.365 3.960 0.005 0.000 0.678 138 G C 0.215 175.120 174.900 0.008 0.000 1.341 138 G CA -0.672 44.433 45.100 0.007 0.000 0.836 138 G HN 0.666 nan 8.290 nan 0.000 0.632 139 G N 0.727 109.533 108.800 0.010 0.000 2.568 139 G HA2 0.305 4.268 3.960 0.005 0.000 0.222 139 G HA3 0.305 4.268 3.960 0.005 0.000 0.222 139 G C -0.325 174.583 174.900 0.013 0.000 1.321 139 G CA 0.501 45.608 45.100 0.012 0.000 0.893 139 G HN 1.508 nan 8.290 nan 0.000 0.569 140 E N -0.180 120.029 120.200 0.015 0.000 2.312 140 E HA 0.695 5.048 4.350 0.005 0.000 0.267 140 E C -0.080 176.531 176.600 0.018 0.000 0.894 140 E CA -0.874 55.537 56.400 0.018 0.000 0.773 140 E CB 2.058 31.771 29.700 0.022 0.000 1.241 140 E HN 0.607 nan 8.360 nan 0.000 0.432 141 R N 0.462 120.974 120.500 0.019 0.000 2.854 141 R HA 0.754 5.097 4.340 0.005 0.000 0.271 141 R C -1.181 175.136 176.300 0.029 0.000 0.994 141 R CA -1.105 55.007 56.100 0.020 0.000 0.945 141 R CB 1.956 32.264 30.300 0.013 0.000 1.194 141 R HN 0.486 nan 8.270 nan 0.000 0.476 142 A N 1.632 124.474 122.820 0.037 0.000 2.271 142 A HA 0.496 4.819 4.320 0.005 0.000 0.317 142 A C -0.560 177.053 177.584 0.049 0.000 1.245 142 A CA -0.607 51.463 52.037 0.054 0.000 0.857 142 A CB 1.039 20.091 19.000 0.087 0.000 1.175 142 A HN 0.377 nan 8.150 nan 0.000 0.512 143 V N 4.660 124.598 119.914 0.040 0.000 2.328 143 V HA 0.325 4.448 4.120 0.005 0.000 0.278 143 V C -0.369 175.747 176.094 0.037 0.000 1.021 143 V CA 0.011 62.330 62.300 0.031 0.000 0.838 143 V CB 0.680 32.512 31.823 0.015 0.000 0.999 143 V HN 0.723 nan 8.190 nan 0.000 0.447 144 I N 4.200 124.802 120.570 0.053 0.000 2.362 144 I HA 0.437 4.610 4.170 0.005 0.000 0.289 144 I C 0.241 176.370 176.117 0.020 0.000 0.994 144 I CA 0.070 61.401 61.300 0.052 0.000 1.158 144 I CB 1.968 40.036 38.000 0.112 0.000 1.315 144 I HN 0.466 nan 8.210 nan 0.000 0.451 145 T N 7.407 121.948 114.554 -0.022 0.000 2.779 145 T HA 0.584 4.937 4.350 0.005 0.000 0.280 145 T C -0.300 174.316 174.700 -0.141 0.000 0.987 145 T CA -0.443 61.619 62.100 -0.062 0.000 0.966 145 T CB 0.826 69.651 68.868 -0.071 0.000 0.933 145 T HN 0.274 nan 8.240 nan 0.000 0.442 146 L N 3.614 124.744 121.223 -0.154 0.000 2.318 146 L HA 0.444 4.787 4.340 0.005 0.000 0.277 146 L C -0.355 176.293 176.870 -0.370 0.000 1.008 146 L CA -0.841 53.806 54.840 -0.322 0.000 0.846 146 L CB 1.151 43.253 42.059 0.071 0.000 1.220 146 L HN 0.525 nan 8.230 nan 0.000 0.423 147 D N 3.090 123.113 120.400 -0.628 0.000 2.454 147 D HA 0.524 5.167 4.640 0.005 0.000 0.225 147 D C -0.143 176.001 176.300 -0.260 0.000 1.081 147 D CA -0.068 53.735 54.000 -0.329 0.000 0.864 147 D CB 1.573 42.219 40.800 -0.258 0.000 1.040 147 D HN 0.569 nan 8.370 nan 0.000 0.517 148 G N 2.185 110.962 108.800 -0.038 0.000 2.519 148 G HA2 0.448 4.411 3.960 0.005 0.000 0.307 148 G HA3 0.448 4.411 3.960 0.005 0.000 0.307 148 G C -0.844 174.084 174.900 0.048 0.000 1.266 148 G CA -0.865 44.311 45.100 0.126 0.000 0.970 148 G HN 0.326 nan 8.290 nan 0.000 0.481 149 K N 0.250 120.682 120.400 0.055 0.000 2.249 149 K HA 0.368 4.691 4.320 0.005 0.000 0.280 149 K C -0.664 175.939 176.600 0.006 0.000 1.033 149 K CA -0.668 55.637 56.287 0.030 0.000 0.946 149 K CB 0.548 33.063 32.500 0.025 0.000 1.005 149 K HN 0.442 nan 8.250 nan 0.000 0.469 150 Y N 5.289 125.504 120.300 -0.141 0.000 2.544 150 Y HA 0.230 4.782 4.550 0.004 0.000 0.330 150 Y C -1.065 174.807 175.900 -0.047 0.000 1.136 150 Y CA -0.149 57.847 58.100 -0.174 0.000 1.417 150 Y CB 0.246 38.591 38.460 -0.191 0.000 1.229 150 Y HN 0.425 nan 8.280 nan 0.000 0.532 151 L N 10.174 131.124 121.223 -0.455 0.000 2.318 151 L HA 0.421 4.764 4.340 0.005 0.000 0.277 151 L C -2.325 174.146 176.870 -0.664 0.000 1.008 151 L CA -2.183 52.377 54.840 -0.466 0.000 0.846 151 L CB 1.414 43.353 42.059 -0.200 0.000 1.220 151 L HN 0.534 nan 8.230 nan 0.000 0.423 152 P HA 0.138 nan 4.420 nan 0.000 0.274 152 P C -0.498 176.718 177.300 -0.139 0.000 1.231 152 P CA -0.228 62.595 63.100 -0.462 0.000 0.790 152 P CB 1.083 32.627 31.700 -0.259 0.000 0.951 153 T N 2.805 117.360 114.554 0.002 0.000 2.756 153 T HA 0.306 4.659 4.350 0.005 0.000 0.290 153 T C -0.013 174.730 174.700 0.072 0.000 0.985 153 T CA -0.466 61.659 62.100 0.043 0.000 0.955 153 T CB 0.373 69.282 68.868 0.070 0.000 0.930 153 T HN 0.241 nan 8.240 nan 0.000 0.451 154 K N 3.385 123.834 120.400 0.083 0.000 2.203 154 K HA 0.567 4.890 4.320 0.005 0.000 0.251 154 K C -2.310 174.387 176.600 0.161 0.000 0.944 154 K CA -1.993 54.355 56.287 0.101 0.000 0.829 154 K CB 1.033 33.583 32.500 0.083 0.000 1.125 154 K HN 0.324 nan 8.250 nan 0.000 0.430 155 P HA 0.033 nan 4.420 nan 0.000 0.269 155 P C -0.950 176.456 177.300 0.176 0.000 1.217 155 P CA -0.018 63.117 63.100 0.058 0.000 0.783 155 P CB 0.254 31.944 31.700 -0.016 0.000 0.898 156 F N 0.000 119.950 119.950 -0.000 0.000 2.286 156 F HA 0.000 4.529 4.527 0.004 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574