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_E 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 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 I N 5.125 125.699 120.570 0.007 0.000 2.919 2 I HA 0.001 4.174 4.170 0.005 0.000 0.303 2 I C -0.509 175.612 176.117 0.007 0.000 1.221 2 I CA 1.041 62.346 61.300 0.009 0.000 1.444 2 I CB 0.232 38.238 38.000 0.009 0.000 1.331 2 I HN 0.583 nan 8.210 nan 0.000 0.572 3 Q N 6.169 125.974 119.800 0.008 0.000 2.397 3 Q HA 0.518 4.861 4.340 0.005 0.000 0.275 3 Q C -1.110 174.893 176.000 0.005 0.000 1.090 3 Q CA -0.774 55.033 55.803 0.006 0.000 0.809 3 Q CB 2.185 30.927 28.738 0.006 0.000 1.362 3 Q HN 0.737 nan 8.270 nan 0.000 0.431 4 S N 0.808 116.510 115.700 0.002 0.000 2.569 4 S HA 0.590 5.063 4.470 0.005 0.000 0.280 4 S C -0.611 173.988 174.600 -0.002 0.000 1.111 4 S CA -0.892 57.308 58.200 0.001 0.000 0.887 4 S CB 2.393 65.593 63.200 -0.000 0.000 1.095 4 S HN 0.366 nan 8.310 nan 0.000 0.476 5 Q N 0.996 120.794 119.800 -0.004 0.000 2.214 5 Q HA 0.514 4.857 4.340 0.005 0.000 0.251 5 Q C 0.675 176.670 176.000 -0.007 0.000 0.936 5 Q CA -0.494 55.306 55.803 -0.006 0.000 0.894 5 Q CB 1.691 30.424 28.738 -0.008 0.000 1.252 5 Q HN 0.939 nan 8.270 nan 0.000 0.448 6 I N -2.245 118.321 120.570 -0.007 0.000 4.403 6 I HA 0.344 4.517 4.170 0.005 0.000 0.331 6 I C 0.089 176.202 176.117 -0.008 0.000 1.327 6 I CA -0.255 61.041 61.300 -0.007 0.000 1.175 6 I CB 0.693 38.689 38.000 -0.006 0.000 1.165 6 I HN 0.269 nan 8.210 nan 0.000 0.413 7 N N 2.086 120.782 118.700 -0.008 0.000 2.448 7 N HA 0.279 5.022 4.740 0.005 0.000 0.279 7 N C 0.874 176.378 175.510 -0.010 0.000 1.025 7 N CA -0.844 52.201 53.050 -0.008 0.000 0.898 7 N CB 1.539 40.023 38.487 -0.006 0.000 1.303 7 N HN 0.264 nan 8.380 nan 0.000 0.495 8 R N 2.791 123.284 120.500 -0.012 0.000 2.193 8 R HA -0.028 4.315 4.340 0.005 0.000 0.229 8 R C 0.152 176.445 176.300 -0.012 0.000 1.110 8 R CA 0.924 57.016 56.100 -0.014 0.000 0.988 8 R CB -0.287 30.003 30.300 -0.017 0.000 0.871 8 R HN 0.390 nan 8.270 nan 0.000 0.458 9 N N 1.197 119.891 118.700 -0.009 0.000 2.309 9 N HA -0.072 4.671 4.740 0.005 0.000 0.182 9 N C 1.657 177.163 175.510 -0.006 0.000 1.018 9 N CA 0.913 53.959 53.050 -0.007 0.000 0.876 9 N CB -0.072 38.412 38.487 -0.006 0.000 0.972 9 N HN 0.222 nan 8.380 nan 0.000 0.434 10 I N 1.276 121.842 120.570 -0.006 0.000 2.127 10 I HA -0.205 3.968 4.170 0.005 0.000 0.241 10 I C 2.131 178.245 176.117 -0.005 0.000 1.075 10 I CA 1.208 62.505 61.300 -0.005 0.000 1.334 10 I CB -0.714 37.283 38.000 -0.004 0.000 1.040 10 I HN 0.109 nan 8.210 nan 0.000 0.405 11 R N 0.427 120.921 120.500 -0.009 0.000 2.115 11 R HA 0.013 4.356 4.340 0.005 0.000 0.226 11 R C 2.274 178.568 176.300 -0.010 0.000 1.100 11 R CA 0.697 56.791 56.100 -0.011 0.000 0.980 11 R CB -0.550 29.739 30.300 -0.017 0.000 0.875 11 R HN 0.406 nan 8.270 nan 0.000 0.445 12 L N 0.566 121.782 121.223 -0.010 0.000 2.109 12 L HA -0.145 4.198 4.340 0.005 0.000 0.207 12 L C 1.701 178.570 176.870 -0.001 0.000 1.086 12 L CA 1.032 55.868 54.840 -0.008 0.000 0.760 12 L CB -0.410 41.644 42.059 -0.009 0.000 0.910 12 L HN 0.026 nan 8.230 nan 0.000 0.437 13 D N 0.232 120.631 120.400 -0.001 0.000 2.117 13 D HA -0.193 4.450 4.640 0.005 0.000 0.197 13 D C 2.050 178.353 176.300 0.004 0.000 0.987 13 D CA 1.101 55.102 54.000 0.002 0.000 0.829 13 D CB -0.119 40.681 40.800 0.001 0.000 0.961 13 D HN 0.138 nan 8.370 nan 0.000 0.460 14 L N 0.914 122.139 121.223 0.003 0.000 2.046 14 L HA -0.050 4.293 4.340 0.005 0.000 0.208 14 L C 2.107 178.984 176.870 0.011 0.000 1.077 14 L CA 1.795 56.639 54.840 0.006 0.000 0.747 14 L CB -0.873 41.188 42.059 0.003 0.000 0.896 14 L HN -0.024 nan 8.230 nan 0.000 0.432 15 A N -0.488 122.338 122.820 0.011 0.000 1.892 15 A HA -0.267 4.056 4.320 0.005 0.000 0.218 15 A C 2.013 179.615 177.584 0.030 0.000 1.188 15 A CA 2.149 54.200 52.037 0.022 0.000 0.631 15 A CB -0.971 18.036 19.000 0.013 0.000 0.822 15 A HN 0.581 nan 8.150 nan 0.000 0.447 16 D N -0.104 120.309 120.400 0.021 0.000 2.144 16 D HA -0.021 4.622 4.640 0.005 0.000 0.200 16 D C 2.247 178.558 176.300 0.018 0.000 0.978 16 D CA 1.400 55.413 54.000 0.022 0.000 0.833 16 D CB -0.499 40.309 40.800 0.015 0.000 0.961 16 D HN 0.446 nan 8.370 nan 0.000 0.470 17 A N 1.066 123.894 122.820 0.014 0.000 1.883 17 A HA -0.170 4.153 4.320 0.005 0.000 0.217 17 A C 2.390 179.980 177.584 0.010 0.000 1.186 17 A CA 0.976 53.019 52.037 0.009 0.000 0.624 17 A CB -0.817 18.187 19.000 0.007 0.000 0.822 17 A HN 0.178 nan 8.150 nan 0.000 0.444 18 I N -0.292 120.289 120.570 0.018 0.000 2.151 18 I HA -0.309 3.864 4.170 0.005 0.000 0.243 18 I C 2.398 178.525 176.117 0.016 0.000 1.080 18 I CA 1.459 62.772 61.300 0.021 0.000 1.339 18 I CB -0.320 37.704 38.000 0.041 0.000 1.039 18 I HN 0.318 nan 8.210 nan 0.000 0.409 19 L N -0.416 120.827 121.223 0.033 0.000 2.093 19 L HA -0.210 4.133 4.340 0.005 0.000 0.208 19 L C 2.513 179.382 176.870 -0.002 0.000 1.085 19 L CA 0.777 55.634 54.840 0.028 0.000 0.755 19 L CB -0.480 41.619 42.059 0.066 0.000 0.904 19 L HN 0.294 nan 8.230 nan 0.000 0.435 20 L N -0.723 120.501 121.223 0.002 0.000 2.056 20 L HA -0.179 4.164 4.340 0.005 0.000 0.207 20 L C 2.750 179.610 176.870 -0.016 0.000 1.078 20 L CA 1.861 56.698 54.840 -0.005 0.000 0.749 20 L CB -0.455 41.604 42.059 -0.001 0.000 0.901 20 L HN 0.182 nan 8.230 nan 0.000 0.433 21 S N -0.614 115.076 115.700 -0.016 0.000 2.355 21 S HA -0.281 4.192 4.470 0.005 0.000 0.222 21 S C 2.232 176.808 174.600 -0.040 0.000 1.031 21 S CA 1.692 59.879 58.200 -0.022 0.000 0.993 21 S CB -0.400 62.790 63.200 -0.016 0.000 0.859 21 S HN 0.541 nan 8.310 nan 0.000 0.453 22 K N 0.648 121.013 120.400 -0.058 0.000 2.074 22 K HA -0.119 4.204 4.320 0.005 0.000 0.209 22 K C 2.134 178.675 176.600 -0.099 0.000 1.048 22 K CA 1.470 57.694 56.287 -0.106 0.000 0.926 22 K CB -0.624 31.770 32.500 -0.176 0.000 0.713 22 K HN 0.425 nan 8.250 nan 0.000 0.444 23 A N 1.269 124.046 122.820 -0.071 0.000 1.873 23 A HA -0.155 4.168 4.320 0.005 0.000 0.215 23 A C 1.912 179.472 177.584 -0.041 0.000 1.186 23 A CA 1.733 53.737 52.037 -0.054 0.000 0.616 23 A CB -0.377 18.604 19.000 -0.032 0.000 0.823 23 A HN 0.356 nan 8.150 nan 0.000 0.442 24 K N -0.066 120.315 120.400 -0.033 0.000 2.103 24 K HA -0.126 4.197 4.320 0.005 0.000 0.207 24 K C 1.687 178.269 176.600 -0.029 0.000 1.048 24 K CA 1.644 57.916 56.287 -0.026 0.000 0.930 24 K CB -0.131 32.357 32.500 -0.020 0.000 0.716 24 K HN 0.419 nan 8.250 nan 0.000 0.444 25 K N 0.446 120.824 120.400 -0.038 0.000 2.459 25 K HA -0.055 4.268 4.320 0.005 0.000 0.193 25 K C -0.109 176.464 176.600 -0.045 0.000 1.030 25 K CA 0.390 56.654 56.287 -0.039 0.000 1.026 25 K CB 0.200 32.675 32.500 -0.042 0.000 0.809 25 K HN 0.033 nan 8.250 nan 0.000 0.504 26 D N 0.658 121.026 120.400 -0.053 0.000 2.772 26 D HA -0.154 4.489 4.640 0.005 0.000 0.233 26 D C -1.149 175.108 176.300 -0.072 0.000 1.143 26 D CA 0.364 54.331 54.000 -0.056 0.000 0.700 26 D CB -0.836 39.942 40.800 -0.037 0.000 1.076 26 D HN -0.055 nan 8.370 nan 0.000 0.430 27 L N 0.480 121.641 121.223 -0.103 0.000 2.418 27 L HA 0.433 4.776 4.340 0.005 0.000 0.265 27 L C 1.144 177.899 176.870 -0.191 0.000 1.143 27 L CA -0.140 54.623 54.840 -0.128 0.000 0.809 27 L CB 1.313 43.288 42.059 -0.141 0.000 1.124 27 L HN 0.257 nan 8.230 nan 0.000 0.456 28 S N 0.857 116.463 115.700 -0.157 0.000 2.617 28 S HA 0.423 4.896 4.470 0.005 0.000 0.283 28 S C 1.065 175.541 174.600 -0.207 0.000 1.189 28 S CA -0.529 57.566 58.200 -0.175 0.000 1.036 28 S CB 0.442 63.615 63.200 -0.045 0.000 1.014 28 S HN 0.390 nan 8.310 nan 0.000 0.522 29 F N 1.098 121.053 119.950 0.007 0.000 2.161 29 F HA -0.036 4.494 4.527 0.006 0.000 0.300 29 F C 2.830 178.636 175.800 0.011 0.000 1.089 29 F CA 1.431 59.435 58.000 0.007 0.000 1.282 29 F CB -0.726 38.277 39.000 0.005 0.000 1.010 29 F HN 0.790 nan 8.300 nan 0.000 0.485 30 A N -0.167 122.751 122.820 0.163 0.000 1.883 30 A HA -0.279 4.044 4.320 0.005 0.000 0.217 30 A C 2.129 179.750 177.584 0.063 0.000 1.186 30 A CA 2.049 54.146 52.037 0.099 0.000 0.624 30 A CB -0.876 18.166 19.000 0.072 0.000 0.822 30 A HN 0.464 nan 8.150 nan 0.000 0.444 31 E N -0.518 119.701 120.200 0.032 0.000 2.208 31 E HA -0.093 4.260 4.350 0.005 0.000 0.193 31 E C 1.798 178.408 176.600 0.018 0.000 0.988 31 E CA 0.780 57.189 56.400 0.014 0.000 0.828 31 E CB -0.168 29.526 29.700 -0.009 0.000 0.763 31 E HN 0.682 nan 8.360 nan 0.000 0.478 32 I N 0.671 121.256 120.570 0.024 0.000 2.353 32 I HA -0.177 3.996 4.170 0.005 0.000 0.248 32 I C 2.329 178.483 176.117 0.061 0.000 1.119 32 I CA 0.954 62.274 61.300 0.034 0.000 1.417 32 I CB -0.113 37.909 38.000 0.037 0.000 1.078 32 I HN 0.140 nan 8.210 nan 0.000 0.421 33 A N -0.608 122.262 122.820 0.084 0.000 2.167 33 A HA -0.062 4.261 4.320 0.005 0.000 0.214 33 A C 0.614 178.234 177.584 0.060 0.000 1.151 33 A CA 0.345 52.433 52.037 0.085 0.000 0.735 33 A CB -0.451 18.611 19.000 0.104 0.000 0.802 33 A HN 0.218 nan 8.150 nan 0.000 0.467 34 D N 0.074 120.502 120.400 0.046 0.000 2.531 34 D HA 0.344 4.987 4.640 0.005 0.000 0.239 34 D C 1.320 177.637 176.300 0.028 0.000 1.144 34 D CA 1.779 55.798 54.000 0.032 0.000 0.869 34 D CB 0.422 41.236 40.800 0.023 0.000 1.160 34 D HN 0.482 nan 8.370 nan 0.000 0.484 35 G N 2.315 111.129 108.800 0.023 0.000 2.176 35 G HA2 -0.327 3.636 3.960 0.005 0.000 0.253 35 G HA3 -0.327 3.636 3.960 0.005 0.000 0.253 35 G C 1.211 176.123 174.900 0.021 0.000 0.979 35 G CA 0.552 45.663 45.100 0.019 0.000 0.641 35 G HN 0.554 nan 8.290 nan 0.000 0.530 36 T N -0.486 114.085 114.554 0.029 0.000 3.051 36 T HA 0.404 4.757 4.350 0.005 0.000 0.255 36 T C 2.191 176.905 174.700 0.024 0.000 1.085 36 T CA 2.213 64.335 62.100 0.036 0.000 1.109 36 T CB -0.371 68.532 68.868 0.059 0.000 0.921 36 T HN 2.024 nan 8.240 nan 0.000 0.488 37 G N 0.972 109.781 108.800 0.015 0.000 2.179 37 G HA2 -0.199 3.764 3.960 0.005 0.000 0.260 37 G HA3 -0.199 3.764 3.960 0.005 0.000 0.260 37 G C -0.010 174.882 174.900 -0.013 0.000 0.977 37 G CA 0.281 45.379 45.100 -0.002 0.000 0.641 37 G HN 0.528 nan 8.290 nan 0.000 0.533 38 L N 0.062 121.292 121.223 0.012 0.000 2.354 38 L HA 0.813 5.155 4.340 0.005 0.000 0.269 38 L C 0.847 177.752 176.870 0.059 0.000 1.005 38 L CA -0.852 53.995 54.840 0.012 0.000 0.819 38 L CB 1.982 44.084 42.059 0.070 0.000 1.311 38 L HN 0.257 nan 8.230 nan 0.000 0.423 39 A N 0.986 123.841 122.820 0.058 0.000 2.483 39 A HA 0.082 4.405 4.320 0.005 0.000 0.238 39 A C 1.112 178.763 177.584 0.112 0.000 1.070 39 A CA 0.009 52.087 52.037 0.068 0.000 0.770 39 A CB 0.271 19.302 19.000 0.051 0.000 1.008 39 A HN 0.973 nan 8.150 nan 0.000 0.497 40 E N 1.266 121.512 120.200 0.075 0.000 2.086 40 E HA -0.283 4.070 4.350 0.005 0.000 0.200 40 E C 2.175 178.803 176.600 0.048 0.000 1.012 40 E CA 1.787 58.231 56.400 0.074 0.000 0.812 40 E CB -0.149 29.584 29.700 0.054 0.000 0.743 40 E HN 0.828 nan 8.360 nan 0.000 0.453 41 A N 0.218 123.058 122.820 0.034 0.000 1.930 41 A HA -0.170 4.153 4.320 0.005 0.000 0.217 41 A C 1.936 179.526 177.584 0.010 0.000 1.175 41 A CA 1.096 53.128 52.037 -0.009 0.000 0.627 41 A CB -0.698 18.301 19.000 -0.002 0.000 0.815 41 A HN 0.412 nan 8.150 nan 0.000 0.443 42 F N 0.680 120.615 119.950 -0.024 0.000 2.075 42 F HA -0.151 4.379 4.527 0.006 0.000 0.297 42 F C 2.281 178.076 175.800 -0.008 0.000 1.113 42 F CA 2.096 60.091 58.000 -0.009 0.000 1.218 42 F CB -0.249 38.751 39.000 -0.001 0.000 0.984 42 F HN 0.032 nan 8.300 nan 0.000 0.472 43 V N -0.331 119.659 119.914 0.126 0.000 2.343 43 V HA -0.306 3.817 4.120 0.005 0.000 0.247 43 V C 2.304 178.370 176.094 -0.046 0.000 1.051 43 V CA 2.352 64.686 62.300 0.057 0.000 1.036 43 V CB -1.243 30.661 31.823 0.135 0.000 0.654 43 V HN 0.416 nan 8.190 nan 0.000 0.451 44 T N 0.576 115.094 114.554 -0.060 0.000 2.720 44 T HA -0.204 4.148 4.350 0.005 0.000 0.268 44 T C 2.082 176.652 174.700 -0.218 0.000 1.037 44 T CA 1.742 63.737 62.100 -0.175 0.000 1.144 44 T CB -0.472 68.159 68.868 -0.394 0.000 0.864 44 T HN 0.583 nan 8.240 nan 0.000 0.444 45 A N 1.437 124.113 122.820 -0.239 0.000 1.908 45 A HA 0.102 4.425 4.320 0.005 0.000 0.218 45 A C 2.656 180.086 177.584 -0.255 0.000 1.181 45 A CA 1.942 53.827 52.037 -0.253 0.000 0.627 45 A CB -1.145 17.689 19.000 -0.277 0.000 0.818 45 A HN 0.520 nan 8.150 nan 0.000 0.445 46 A N -0.049 122.579 122.820 -0.319 0.000 1.883 46 A HA -0.090 4.233 4.320 0.005 0.000 0.217 46 A C 2.156 179.676 177.584 -0.107 0.000 1.186 46 A CA 1.581 53.481 52.037 -0.228 0.000 0.624 46 A CB -0.731 18.136 19.000 -0.220 0.000 0.822 46 A HN 0.493 nan 8.150 nan 0.000 0.444 47 L N -0.673 120.515 121.223 -0.057 0.000 2.079 47 L HA -0.163 4.180 4.340 0.005 0.000 0.210 47 L C 1.903 178.769 176.870 -0.006 0.000 1.081 47 L CA 0.935 55.781 54.840 0.010 0.000 0.752 47 L CB -0.527 41.595 42.059 0.105 0.000 0.896 47 L HN 0.347 nan 8.230 nan 0.000 0.433 48 L N -0.191 121.001 121.223 -0.050 0.000 2.645 48 L HA 0.156 4.499 4.340 0.005 0.000 0.235 48 L C 1.352 178.186 176.870 -0.060 0.000 1.150 48 L CA 0.471 55.279 54.840 -0.053 0.000 0.911 48 L CB -0.518 41.484 42.059 -0.096 0.000 1.077 48 L HN 0.513 nan 8.230 nan 0.000 0.438 49 G N -0.211 108.550 108.800 -0.065 0.000 2.141 49 G HA2 -0.237 3.726 3.960 0.005 0.000 0.242 49 G HA3 -0.237 3.726 3.960 0.005 0.000 0.242 49 G C 0.743 175.597 174.900 -0.077 0.000 0.982 49 G CA 0.036 45.100 45.100 -0.060 0.000 0.662 49 G HN 0.375 nan 8.290 nan 0.000 0.527 50 Q N -0.842 118.890 119.800 -0.114 0.000 2.189 50 Q HA 0.255 4.598 4.340 0.005 0.000 0.223 50 Q C 0.795 176.701 176.000 -0.157 0.000 0.828 50 Q CA 0.657 56.388 55.803 -0.120 0.000 0.967 50 Q CB 0.866 29.531 28.738 -0.121 0.000 1.139 50 Q HN 0.655 nan 8.270 nan 0.000 0.497 51 Q N -0.456 119.213 119.800 -0.219 0.000 2.553 51 Q HA 0.722 5.065 4.340 0.005 0.000 0.293 51 Q C -1.269 174.630 176.000 -0.167 0.000 1.038 51 Q CA -0.694 54.944 55.803 -0.276 0.000 0.777 51 Q CB 2.084 30.362 28.738 -0.767 0.000 1.487 51 Q HN 0.051 nan 8.270 nan 0.000 0.426 52 A N 1.395 124.186 122.820 -0.049 0.000 2.292 52 A HA 0.682 5.005 4.320 0.005 0.000 0.319 52 A C -0.509 177.149 177.584 0.124 0.000 1.206 52 A CA -0.517 51.539 52.037 0.031 0.000 0.835 52 A CB 0.389 19.427 19.000 0.063 0.000 1.164 52 A HN 0.564 nan 8.150 nan 0.000 0.505 53 L N 3.496 124.776 121.223 0.096 0.000 2.326 53 L HA 0.345 4.688 4.340 0.005 0.000 0.278 53 L C -1.988 174.950 176.870 0.113 0.000 1.092 53 L CA -1.890 53.041 54.840 0.152 0.000 0.810 53 L CB 1.209 43.327 42.059 0.098 0.000 1.153 53 L HN 0.473 nan 8.230 nan 0.000 0.439 54 P HA 0.036 nan 4.420 nan 0.000 0.270 54 P C 0.189 177.518 177.300 0.049 0.000 1.223 54 P CA -0.207 62.931 63.100 0.063 0.000 0.785 54 P CB 0.762 32.489 31.700 0.044 0.000 0.923 55 A N 1.918 124.758 122.820 0.034 0.000 1.917 55 A HA -0.242 4.081 4.320 0.005 0.000 0.219 55 A C 1.729 179.329 177.584 0.026 0.000 1.182 55 A CA 2.108 54.162 52.037 0.027 0.000 0.633 55 A CB -1.355 17.657 19.000 0.019 0.000 0.819 55 A HN 0.493 nan 8.150 nan 0.000 0.448 56 D N -0.170 120.245 120.400 0.024 0.000 2.117 56 D HA -0.024 4.619 4.640 0.005 0.000 0.197 56 D C 2.225 178.542 176.300 0.029 0.000 0.987 56 D CA 1.530 55.543 54.000 0.022 0.000 0.829 56 D CB -0.421 40.389 40.800 0.017 0.000 0.961 56 D HN 0.439 nan 8.370 nan 0.000 0.460 57 A N 0.901 123.745 122.820 0.039 0.000 1.898 57 A HA 0.031 4.354 4.320 0.005 0.000 0.216 57 A C 2.298 179.912 177.584 0.050 0.000 1.181 57 A CA 1.962 54.030 52.037 0.052 0.000 0.620 57 A CB -0.695 18.353 19.000 0.079 0.000 0.819 57 A HN 0.217 nan 8.150 nan 0.000 0.442 58 A N -0.082 122.766 122.820 0.047 0.000 1.883 58 A HA -0.199 4.124 4.320 0.005 0.000 0.217 58 A C 2.255 179.856 177.584 0.029 0.000 1.186 58 A CA 1.661 53.721 52.037 0.038 0.000 0.624 58 A CB -0.514 18.507 19.000 0.034 0.000 0.822 58 A HN 0.536 nan 8.150 nan 0.000 0.444 59 R N -1.310 119.205 120.500 0.025 0.000 2.083 59 R HA -0.145 4.198 4.340 0.005 0.000 0.237 59 R C 2.163 178.475 176.300 0.019 0.000 1.137 59 R CA 1.544 57.655 56.100 0.019 0.000 0.951 59 R CB -0.583 29.727 30.300 0.016 0.000 0.851 59 R HN 0.505 nan 8.270 nan 0.000 0.434 60 L N 0.910 122.147 121.223 0.022 0.000 1.976 60 L HA -0.155 4.187 4.340 0.005 0.000 0.209 60 L C 2.336 179.220 176.870 0.022 0.000 1.071 60 L CA 1.769 56.621 54.840 0.021 0.000 0.746 60 L CB -0.699 41.375 42.059 0.025 0.000 0.890 60 L HN 0.113 nan 8.230 nan 0.000 0.432 61 V N -2.053 117.879 119.914 0.030 0.000 2.490 61 V HA -0.046 4.077 4.120 0.005 0.000 0.250 61 V C 2.301 178.407 176.094 0.020 0.000 1.061 61 V CA 1.682 64.000 62.300 0.030 0.000 1.064 61 V CB -1.981 29.868 31.823 0.044 0.000 0.670 61 V HN 0.456 nan 8.190 nan 0.000 0.461 62 G N -0.223 108.589 108.800 0.019 0.000 2.422 62 G HA2 -0.051 3.912 3.960 0.005 0.000 0.218 62 G HA3 -0.051 3.912 3.960 0.005 0.000 0.218 62 G C 1.704 176.609 174.900 0.008 0.000 1.140 62 G CA 1.051 46.159 45.100 0.014 0.000 0.775 62 G HN 0.878 nan 8.290 nan 0.000 0.545 63 A N 1.183 124.008 122.820 0.009 0.000 1.873 63 A HA 0.026 4.349 4.320 0.005 0.000 0.215 63 A C 2.282 179.867 177.584 0.002 0.000 1.186 63 A CA 1.813 53.853 52.037 0.005 0.000 0.616 63 A CB -0.347 18.657 19.000 0.006 0.000 0.823 63 A HN 0.352 nan 8.150 nan 0.000 0.442 64 K N -0.643 119.758 120.400 0.002 0.000 2.152 64 K HA -0.065 4.258 4.320 0.005 0.000 0.206 64 K C 1.129 177.723 176.600 -0.010 0.000 1.048 64 K CA 1.341 57.626 56.287 -0.004 0.000 0.933 64 K CB -0.279 32.219 32.500 -0.003 0.000 0.721 64 K HN 0.454 nan 8.250 nan 0.000 0.447 65 L N 0.104 121.323 121.223 -0.006 0.000 2.693 65 L HA 0.094 4.436 4.340 0.005 0.000 0.235 65 L C -0.198 176.668 176.870 -0.007 0.000 1.127 65 L CA -0.202 54.631 54.840 -0.010 0.000 0.914 65 L CB 0.153 42.208 42.059 -0.007 0.000 1.193 65 L HN 0.131 nan 8.230 nan 0.000 0.502 66 D N 1.041 121.438 120.400 -0.004 0.000 2.746 66 D HA -0.196 4.447 4.640 0.005 0.000 0.236 66 D C -0.331 175.969 176.300 -0.000 0.000 1.129 66 D CA 0.567 54.566 54.000 -0.002 0.000 0.691 66 D CB -0.941 39.856 40.800 -0.005 0.000 1.077 66 D HN 0.145 nan 8.370 nan 0.000 0.432 67 L N 0.752 121.976 121.223 0.002 0.000 2.375 67 L HA 0.336 4.679 4.340 0.005 0.000 0.271 67 L C 1.296 178.169 176.870 0.004 0.000 1.107 67 L CA -0.766 54.076 54.840 0.004 0.000 0.806 67 L CB 0.759 42.823 42.059 0.007 0.000 1.146 67 L HN 0.182 nan 8.230 nan 0.000 0.447 68 D N 0.815 121.217 120.400 0.004 0.000 2.414 68 D HA 0.004 4.647 4.640 0.005 0.000 0.251 68 D C 0.622 176.925 176.300 0.005 0.000 1.252 68 D CA -0.390 53.612 54.000 0.004 0.000 0.999 68 D CB 0.689 41.491 40.800 0.003 0.000 1.093 68 D HN 0.323 nan 8.370 nan 0.000 0.515 69 E N -0.397 119.805 120.200 0.004 0.000 2.107 69 E HA -0.118 4.235 4.350 0.005 0.000 0.191 69 E C 1.361 177.964 176.600 0.006 0.000 0.982 69 E CA 0.899 57.302 56.400 0.005 0.000 0.809 69 E CB -0.244 29.458 29.700 0.005 0.000 0.756 69 E HN 0.485 nan 8.360 nan 0.000 0.459 70 D N 0.268 120.671 120.400 0.005 0.000 2.144 70 D HA -0.065 4.578 4.640 0.005 0.000 0.199 70 D C 1.973 178.276 176.300 0.005 0.000 0.984 70 D CA 0.886 54.889 54.000 0.004 0.000 0.834 70 D CB -0.138 40.664 40.800 0.003 0.000 0.955 70 D HN -0.016 nan 8.370 nan 0.000 0.465 71 S N 0.031 115.734 115.700 0.005 0.000 2.368 71 S HA -0.037 4.436 4.470 0.005 0.000 0.224 71 S C 2.158 176.763 174.600 0.008 0.000 1.029 71 S CA 0.363 58.567 58.200 0.006 0.000 0.988 71 S CB -0.048 63.156 63.200 0.006 0.000 0.838 71 S HN 0.260 nan 8.310 nan 0.000 0.462 72 I N 1.031 121.607 120.570 0.009 0.000 2.286 72 I HA -0.168 4.004 4.170 0.005 0.000 0.248 72 I C 2.249 178.374 176.117 0.013 0.000 1.115 72 I CA 0.719 62.026 61.300 0.012 0.000 1.392 72 I CB -0.266 37.742 38.000 0.012 0.000 1.065 72 I HN 0.221 nan 8.210 nan 0.000 0.418 73 L N 0.614 121.843 121.223 0.010 0.000 2.017 73 L HA -0.173 4.170 4.340 0.005 0.000 0.208 73 L C 2.323 179.199 176.870 0.009 0.000 1.073 73 L CA 1.791 56.637 54.840 0.010 0.000 0.745 73 L CB -0.488 41.576 42.059 0.007 0.000 0.894 73 L HN 0.129 nan 8.230 nan 0.000 0.432 74 L N -1.179 120.048 121.223 0.007 0.000 2.081 74 L HA -0.279 4.064 4.340 0.005 0.000 0.212 74 L C 2.454 179.326 176.870 0.003 0.000 1.080 74 L CA 1.333 56.175 54.840 0.004 0.000 0.754 74 L CB -0.530 41.530 42.059 0.002 0.000 0.893 74 L HN 0.319 nan 8.230 nan 0.000 0.433 75 L N -0.938 120.289 121.223 0.006 0.000 2.362 75 L HA -0.194 4.149 4.340 0.005 0.000 0.219 75 L C 2.302 179.181 176.870 0.014 0.000 1.134 75 L CA 0.892 55.735 54.840 0.006 0.000 0.807 75 L CB -0.237 41.830 42.059 0.013 0.000 0.927 75 L HN 0.364 nan 8.230 nan 0.000 0.447 76 Q N -0.948 118.863 119.800 0.018 0.000 2.424 76 Q HA 0.113 4.456 4.340 0.005 0.000 0.204 76 Q C 0.460 176.473 176.000 0.022 0.000 0.933 76 Q CA 0.053 55.872 55.803 0.027 0.000 0.929 76 Q CB 0.271 29.025 28.738 0.025 0.000 1.037 76 Q HN 0.459 nan 8.270 nan 0.000 0.511 77 M N 1.222 120.830 119.600 0.012 0.000 2.238 77 M HA 0.145 4.627 4.480 0.005 0.000 0.347 77 M C -0.026 176.278 176.300 0.007 0.000 1.173 77 M CA 0.017 55.322 55.300 0.008 0.000 1.147 77 M CB 0.687 33.289 32.600 0.003 0.000 1.547 77 M HN 0.050 nan 8.290 nan 0.000 0.455 78 I N 5.280 125.856 120.570 0.009 0.000 2.581 78 I HA 0.084 4.257 4.170 0.005 0.000 0.285 78 I C -1.815 174.300 176.117 -0.005 0.000 1.129 78 I CA -1.616 59.688 61.300 0.007 0.000 1.397 78 I CB -0.131 37.875 38.000 0.010 0.000 1.399 78 I HN 0.325 nan 8.210 nan 0.000 0.537 79 P HA 0.064 nan 4.420 nan 0.000 0.276 79 P C -0.721 176.567 177.300 -0.020 0.000 1.252 79 P CA -0.604 62.483 63.100 -0.021 0.000 0.802 79 P CB 1.205 32.883 31.700 -0.036 0.000 1.035 80 L N 3.088 124.300 121.223 -0.020 0.000 2.363 80 L HA 0.198 4.541 4.340 0.005 0.000 0.286 80 L C 0.568 177.423 176.870 -0.026 0.000 1.106 80 L CA -0.026 54.802 54.840 -0.020 0.000 0.859 80 L CB -0.945 41.105 42.059 -0.016 0.000 1.223 80 L HN 0.404 nan 8.230 nan 0.000 0.446 81 R N 3.232 123.713 120.500 -0.030 0.000 2.560 81 R HA 0.611 4.954 4.340 0.005 0.000 0.270 81 R C 0.104 176.383 176.300 -0.036 0.000 1.074 81 R CA 0.030 56.106 56.100 -0.039 0.000 1.140 81 R CB 0.890 31.163 30.300 -0.045 0.000 1.073 81 R HN 0.849 nan 8.270 nan 0.000 0.527 82 G N 0.348 109.124 108.800 -0.040 0.000 2.492 82 G HA2 -0.118 3.845 3.960 0.005 0.000 0.283 82 G HA3 -0.118 3.845 3.960 0.005 0.000 0.283 82 G C 0.172 175.053 174.900 -0.032 0.000 1.274 82 G CA -0.416 44.664 45.100 -0.033 0.000 1.215 82 G HN 0.840 nan 8.290 nan 0.000 0.598 83 C N 1.191 120.469 119.300 -0.036 0.000 2.634 83 C HA 0.550 5.013 4.460 0.005 0.000 0.268 83 C C 1.347 176.322 174.990 -0.024 0.000 1.322 83 C CA -0.387 58.609 59.018 -0.036 0.000 1.737 83 C CB -1.105 26.605 27.740 -0.050 0.000 1.976 83 C HN 0.592 nan 8.230 nan 0.000 0.547 84 I N 2.955 123.513 120.570 -0.020 0.000 2.396 84 I HA 0.139 4.312 4.170 0.005 0.000 0.289 84 I C 1.372 177.479 176.117 -0.016 0.000 1.056 84 I CA 0.321 61.612 61.300 -0.015 0.000 1.365 84 I CB 0.670 38.661 38.000 -0.015 0.000 1.407 84 I HN 0.220 nan 8.210 nan 0.000 0.509 85 D N 4.218 124.610 120.400 -0.013 0.000 2.106 85 D HA -0.256 4.387 4.640 0.005 0.000 0.191 85 D C 0.620 176.911 176.300 -0.015 0.000 0.997 85 D CA 1.756 55.749 54.000 -0.012 0.000 0.834 85 D CB 0.245 41.039 40.800 -0.009 0.000 0.956 85 D HN 0.607 nan 8.370 nan 0.000 0.448 86 D N -1.876 118.512 120.400 -0.021 0.000 2.846 86 D HA 0.250 4.892 4.640 0.005 0.000 0.279 86 D C 0.006 176.284 176.300 -0.036 0.000 1.222 86 D CA -0.308 53.678 54.000 -0.023 0.000 0.769 86 D CB -0.180 40.608 40.800 -0.020 0.000 1.299 86 D HN 0.210 nan 8.370 nan 0.000 0.537 87 R N -0.062 120.417 120.500 -0.035 0.000 2.299 87 R HA -0.229 4.114 4.340 0.005 0.000 0.153 87 R C 0.083 176.323 176.300 -0.101 0.000 0.885 87 R CA 1.786 57.861 56.100 -0.042 0.000 1.883 87 R CB -1.367 28.918 30.300 -0.025 0.000 0.864 87 R HN 0.382 nan 8.270 nan 0.000 0.666 88 I N 2.536 123.013 120.570 -0.155 0.000 2.362 88 I HA 0.318 4.491 4.170 0.005 0.000 0.289 88 I C -2.260 173.767 176.117 -0.150 0.000 0.994 88 I CA -2.430 58.678 61.300 -0.321 0.000 1.158 88 I CB 1.768 39.553 38.000 -0.360 0.000 1.315 88 I HN -0.128 nan 8.210 nan 0.000 0.451 89 P HA 0.060 nan 4.420 nan 0.000 0.268 89 P C 0.793 178.140 177.300 0.078 0.000 1.205 89 P CA -0.172 62.946 63.100 0.030 0.000 0.771 89 P CB 0.634 32.396 31.700 0.103 0.000 0.858 90 T N -1.808 112.767 114.554 0.036 0.000 3.035 90 T HA -0.023 4.330 4.350 0.005 0.000 0.259 90 T C 0.509 175.230 174.700 0.034 0.000 1.078 90 T CA 0.268 62.373 62.100 0.009 0.000 1.132 90 T CB -0.614 68.247 68.868 -0.011 0.000 0.900 90 T HN 0.338 nan 8.240 nan 0.000 0.480 91 D N 2.821 123.264 120.400 0.070 0.000 2.383 91 D HA 0.234 4.877 4.640 0.005 0.000 0.252 91 D C -1.549 174.827 176.300 0.127 0.000 1.166 91 D CA -2.077 51.969 54.000 0.078 0.000 0.879 91 D CB 1.438 42.283 40.800 0.076 0.000 1.164 91 D HN -0.021 nan 8.370 nan 0.000 0.462 92 P HA -0.176 nan 4.420 nan 0.000 0.216 92 P C 1.120 178.516 177.300 0.161 0.000 1.153 92 P CA 1.400 64.577 63.100 0.128 0.000 0.858 92 P CB 0.109 31.850 31.700 0.069 0.000 0.789 93 T N -1.012 113.623 114.554 0.136 0.000 2.684 93 T HA -0.153 4.200 4.350 0.005 0.000 0.267 93 T C 1.813 176.665 174.700 0.253 0.000 1.036 93 T CA 1.525 63.719 62.100 0.158 0.000 1.148 93 T CB -0.770 68.186 68.868 0.145 0.000 0.863 93 T HN 0.108 nan 8.240 nan 0.000 0.436 94 M N -0.334 119.411 119.600 0.241 0.000 2.175 94 M HA -0.029 4.454 4.480 0.005 0.000 0.264 94 M C 2.195 178.667 176.300 0.287 0.000 1.063 94 M CA 1.483 56.953 55.300 0.282 0.000 1.119 94 M CB -0.434 32.263 32.600 0.162 0.000 1.377 94 M HN 0.230 nan 8.290 nan 0.000 0.415 95 Y N 1.354 121.741 120.300 0.146 0.000 2.224 95 Y HA -0.218 4.331 4.550 -0.001 0.000 0.289 95 Y C 2.341 178.327 175.900 0.145 0.000 1.146 95 Y CA 1.574 59.756 58.100 0.136 0.000 1.182 95 Y CB -0.091 38.412 38.460 0.072 0.000 0.983 95 Y HN 0.053 nan 8.280 nan 0.000 0.524 96 R N -0.256 120.263 120.500 0.033 0.000 2.117 96 R HA -0.208 4.135 4.340 0.005 0.000 0.243 96 R C 2.072 178.177 176.300 -0.325 0.000 1.143 96 R CA 1.737 57.734 56.100 -0.172 0.000 0.968 96 R CB -1.570 28.576 30.300 -0.257 0.000 0.863 96 R HN 0.443 nan 8.270 nan 0.000 0.444 97 F N -0.735 119.196 119.950 -0.031 0.000 2.186 97 F HA -0.168 4.361 4.527 0.002 0.000 0.299 97 F C 2.401 178.160 175.800 -0.068 0.000 1.090 97 F CA 0.975 58.958 58.000 -0.029 0.000 1.307 97 F CB -0.757 38.244 39.000 0.002 0.000 1.019 97 F HN 0.001 nan 8.300 nan 0.000 0.489 98 Y N 1.148 121.383 120.300 -0.109 0.000 2.181 98 Y HA -0.251 4.304 4.550 0.007 0.000 0.288 98 Y C 2.495 178.204 175.900 -0.317 0.000 1.146 98 Y CA 2.005 59.960 58.100 -0.241 0.000 1.164 98 Y CB -0.531 37.705 38.460 -0.374 0.000 0.982 98 Y HN 0.171 nan 8.280 nan 0.000 0.515 99 E N 0.059 119.994 120.200 -0.442 0.000 2.110 99 E HA -0.310 4.043 4.350 0.005 0.000 0.193 99 E C 2.179 178.664 176.600 -0.192 0.000 0.988 99 E CA 1.667 57.882 56.400 -0.309 0.000 0.804 99 E CB -0.260 29.352 29.700 -0.147 0.000 0.745 99 E HN 0.642 nan 8.360 nan 0.000 0.458 100 M N 0.392 119.918 119.600 -0.124 0.000 2.106 100 M HA -0.191 4.291 4.480 0.005 0.000 0.259 100 M C 1.741 178.041 176.300 0.001 0.000 1.068 100 M CA 1.795 57.103 55.300 0.014 0.000 1.100 100 M CB -0.487 32.131 32.600 0.031 0.000 1.351 100 M HN 0.146 nan 8.290 nan 0.000 0.404 101 L N -0.506 120.637 121.223 -0.133 0.000 2.056 101 L HA -0.147 4.196 4.340 0.005 0.000 0.207 101 L C 2.856 179.582 176.870 -0.240 0.000 1.078 101 L CA 1.064 55.797 54.840 -0.179 0.000 0.749 101 L CB -1.229 40.665 42.059 -0.275 0.000 0.901 101 L HN 0.426 nan 8.230 nan 0.000 0.433 102 Q N -0.192 119.390 119.800 -0.363 0.000 2.170 102 Q HA -0.123 4.220 4.340 0.005 0.000 0.203 102 Q C 2.336 178.221 176.000 -0.191 0.000 0.976 102 Q CA 1.323 56.962 55.803 -0.273 0.000 0.858 102 Q CB -0.092 28.498 28.738 -0.246 0.000 0.907 102 Q HN 0.432 nan 8.270 nan 0.000 0.433 103 V N -1.336 118.450 119.914 -0.213 0.000 2.500 103 V HA -0.126 3.997 4.120 0.005 0.000 0.243 103 V C 1.185 176.997 176.094 -0.470 0.000 1.039 103 V CA 1.229 63.312 62.300 -0.363 0.000 1.053 103 V CB -0.315 31.232 31.823 -0.461 0.000 0.695 103 V HN 0.257 nan 8.190 nan 0.000 0.463 104 Y N 0.322 120.581 120.300 -0.068 0.000 2.481 104 Y HA 0.363 4.916 4.550 0.005 0.000 0.247 104 Y C 2.249 178.117 175.900 -0.053 0.000 1.151 104 Y CA 0.320 58.390 58.100 -0.051 0.000 1.238 104 Y CB 0.169 38.604 38.460 -0.042 0.000 1.179 104 Y HN 0.221 nan 8.280 nan 0.000 0.524 105 G N 0.446 109.268 108.800 0.036 0.000 2.440 105 G HA2 -0.324 3.639 3.960 0.005 0.000 0.218 105 G HA3 -0.324 3.639 3.960 0.005 0.000 0.218 105 G C 1.790 176.696 174.900 0.010 0.000 1.154 105 G CA 1.896 46.999 45.100 0.006 0.000 0.767 105 G HN 0.420 nan 8.290 nan 0.000 0.552 106 T N -1.936 112.620 114.554 0.003 0.000 2.951 106 T HA -0.048 4.305 4.350 0.005 0.000 0.268 106 T C 2.291 177.007 174.700 0.026 0.000 1.073 106 T CA 1.887 63.993 62.100 0.010 0.000 1.134 106 T CB -0.508 68.362 68.868 0.003 0.000 0.884 106 T HN 0.159 nan 8.240 nan 0.000 0.479 107 T N 2.280 116.868 114.554 0.056 0.000 2.777 107 T HA 0.175 4.528 4.350 0.005 0.000 0.266 107 T C 1.881 176.614 174.700 0.055 0.000 1.040 107 T CA 0.885 63.035 62.100 0.084 0.000 1.141 107 T CB -0.453 68.527 68.868 0.186 0.000 0.868 107 T HN 0.269 nan 8.240 nan 0.000 0.444 108 L N 0.821 122.075 121.223 0.052 0.000 2.017 108 L HA -0.125 4.218 4.340 0.005 0.000 0.208 108 L C 2.719 179.556 176.870 -0.054 0.000 1.073 108 L CA 1.453 56.297 54.840 0.007 0.000 0.745 108 L CB -0.466 41.598 42.059 0.009 0.000 0.894 108 L HN 0.208 nan 8.230 nan 0.000 0.432 109 K N 0.258 120.615 120.400 -0.072 0.000 2.001 109 K HA -0.255 4.068 4.320 0.005 0.000 0.214 109 K C 2.126 178.584 176.600 -0.237 0.000 1.050 109 K CA 1.725 57.901 56.287 -0.185 0.000 0.934 109 K CB -0.187 32.273 32.500 -0.066 0.000 0.718 109 K HN 0.280 nan 8.250 nan 0.000 0.443 110 A N 1.350 124.140 122.820 -0.050 0.000 1.883 110 A HA -0.142 4.181 4.320 0.005 0.000 0.217 110 A C 2.190 179.785 177.584 0.018 0.000 1.186 110 A CA 1.536 53.590 52.037 0.028 0.000 0.624 110 A CB -0.653 18.377 19.000 0.049 0.000 0.822 110 A HN 0.355 nan 8.150 nan 0.000 0.444 111 L N -0.689 120.536 121.223 0.003 0.000 2.093 111 L HA -0.122 4.221 4.340 0.005 0.000 0.208 111 L C 2.513 179.411 176.870 0.046 0.000 1.085 111 L CA 0.818 55.670 54.840 0.019 0.000 0.755 111 L CB -0.674 41.398 42.059 0.023 0.000 0.904 111 L HN 0.231 nan 8.230 nan 0.000 0.435 112 V N -0.406 119.518 119.914 0.016 0.000 2.287 112 V HA -0.316 3.806 4.120 0.005 0.000 0.248 112 V C 2.594 178.755 176.094 0.111 0.000 1.053 112 V CA 1.787 64.141 62.300 0.091 0.000 1.027 112 V CB -0.765 31.002 31.823 -0.094 0.000 0.646 112 V HN 0.453 nan 8.190 nan 0.000 0.447 113 H N -0.289 118.844 119.070 0.105 0.000 2.387 113 H HA -0.146 4.412 4.556 0.004 0.000 0.299 113 H C 2.316 177.662 175.328 0.030 0.000 1.090 113 H CA 1.839 57.934 56.048 0.077 0.000 1.332 113 H CB -0.198 29.605 29.762 0.068 0.000 1.386 113 H HN 0.589 nan 8.280 nan 0.000 0.516 114 E N 1.133 121.404 120.200 0.118 0.000 2.072 114 E HA -0.126 4.227 4.350 0.005 0.000 0.191 114 E C 1.766 178.330 176.600 -0.061 0.000 0.985 114 E CA 1.036 57.453 56.400 0.028 0.000 0.801 114 E CB 0.223 29.931 29.700 0.013 0.000 0.750 114 E HN 0.379 nan 8.360 nan 0.000 0.452 115 K N -1.147 119.181 120.400 -0.120 0.000 2.186 115 K HA -0.011 4.312 4.320 0.005 0.000 0.202 115 K C 1.453 177.647 176.600 -0.678 0.000 1.052 115 K CA 0.943 56.995 56.287 -0.391 0.000 0.965 115 K CB 0.176 32.383 32.500 -0.489 0.000 0.746 115 K HN 0.149 nan 8.250 nan 0.000 0.457 116 F N -0.624 119.152 119.950 -0.289 0.000 2.537 116 F HA 0.289 4.819 4.527 0.006 0.000 0.275 116 F C 1.141 176.629 175.800 -0.521 0.000 0.947 116 F CA 0.322 57.939 58.000 -0.638 0.000 1.238 116 F CB 0.802 39.076 39.000 -1.211 0.000 1.071 116 F HN 0.106 nan 8.300 nan 0.000 0.749 117 G N -0.189 108.595 108.800 -0.027 0.000 2.325 117 G HA2 0.033 3.996 3.960 0.005 0.000 0.285 117 G HA3 0.033 3.996 3.960 0.005 0.000 0.285 117 G C -1.966 173.167 174.900 0.388 0.000 1.303 117 G CA -0.944 44.266 45.100 0.183 0.000 0.970 117 G HN -0.021 nan 8.290 nan 0.000 0.490 118 D N 0.603 121.157 120.400 0.256 0.000 2.390 118 D HA 0.586 5.229 4.640 0.005 0.000 0.249 118 D C 0.830 177.318 176.300 0.313 0.000 1.144 118 D CA 2.181 56.261 54.000 0.134 0.000 0.880 118 D CB 0.757 41.553 40.800 -0.007 0.000 1.182 118 D HN 1.764 nan 8.370 nan 0.000 0.451 119 G N 1.783 110.781 108.800 0.330 0.000 2.302 119 G HA2 0.249 4.212 3.960 0.005 0.000 0.264 119 G HA3 0.249 4.212 3.960 0.005 0.000 0.264 119 G C -1.115 173.944 174.900 0.264 0.000 1.335 119 G CA -0.224 45.009 45.100 0.222 0.000 0.982 119 G HN 0.797 nan 8.290 nan 0.000 0.473 120 I N -2.361 118.279 120.570 0.116 0.000 2.934 120 I HA 0.803 4.976 4.170 0.005 0.000 0.306 120 I C -0.661 175.484 176.117 0.046 0.000 1.110 120 I CA -1.573 59.769 61.300 0.071 0.000 1.019 120 I CB 2.102 40.106 38.000 0.007 0.000 1.227 120 I HN 0.406 nan 8.210 nan 0.000 0.434 121 I N 3.460 124.022 120.570 -0.014 0.000 2.312 121 I HA 0.368 4.541 4.170 0.005 0.000 0.291 121 I C 0.737 176.820 176.117 -0.057 0.000 1.031 121 I CA -0.535 60.725 61.300 -0.066 0.000 1.293 121 I CB 0.797 38.730 38.000 -0.111 0.000 1.403 121 I HN 0.801 nan 8.210 nan 0.000 0.484 122 A N 5.584 128.375 122.820 -0.049 0.000 2.410 122 A HA 0.465 4.788 4.320 0.005 0.000 0.292 122 A C 1.414 178.940 177.584 -0.097 0.000 1.232 122 A CA 0.101 52.102 52.037 -0.061 0.000 0.893 122 A CB 0.116 19.091 19.000 -0.043 0.000 1.131 122 A HN 0.908 nan 8.150 nan 0.000 0.530 123 A N 3.131 125.835 122.820 -0.193 0.000 2.076 123 A HA -0.082 4.241 4.320 0.005 0.000 0.220 123 A C 1.591 178.956 177.584 -0.365 0.000 1.160 123 A CA 1.523 53.321 52.037 -0.399 0.000 0.653 123 A CB -0.277 18.541 19.000 -0.304 0.000 0.801 123 A HN 0.717 nan 8.150 nan 0.000 0.455 124 I N -0.619 119.862 120.570 -0.148 0.000 2.731 124 I HA 0.018 4.191 4.170 0.005 0.000 0.260 124 I C 0.736 176.880 176.117 0.045 0.000 1.138 124 I CA 0.254 61.523 61.300 -0.051 0.000 1.461 124 I CB -1.124 36.855 38.000 -0.034 0.000 1.128 124 I HN 0.254 nan 8.210 nan 0.000 0.438 125 N N 1.715 120.449 118.700 0.058 0.000 2.482 125 N HA 0.097 4.840 4.740 0.005 0.000 0.242 125 N C -1.458 174.204 175.510 0.253 0.000 1.100 125 N CA 0.143 53.259 53.050 0.110 0.000 0.946 125 N CB 0.066 38.587 38.487 0.058 0.000 1.227 125 N HN -0.122 nan 8.380 nan 0.000 0.508 126 F N 1.935 121.884 119.950 -0.002 0.000 2.668 126 F HA 0.490 5.021 4.527 0.007 0.000 0.309 126 F C -1.128 174.677 175.800 0.007 0.000 1.117 126 F CA -0.841 57.161 58.000 0.003 0.000 0.951 126 F CB 1.425 40.432 39.000 0.013 0.000 1.323 126 F HN 0.398 nan 8.300 nan 0.000 0.451 127 K N 3.542 123.562 120.400 -0.632 0.000 2.543 127 K HA 0.732 5.055 4.320 0.005 0.000 0.255 127 K C -2.569 173.565 176.600 -0.777 0.000 0.934 127 K CA -0.806 55.174 56.287 -0.512 0.000 0.810 127 K CB 2.473 34.830 32.500 -0.238 0.000 1.315 127 K HN 0.735 nan 8.250 nan 0.000 0.433 128 L N 3.034 123.999 121.223 -0.431 0.000 2.386 128 L HA 0.629 4.972 4.340 0.005 0.000 0.271 128 L C -1.903 174.890 176.870 -0.128 0.000 0.993 128 L CA -0.131 54.538 54.840 -0.284 0.000 0.819 128 L CB 1.658 43.663 42.059 -0.091 0.000 1.294 128 L HN 1.021 nan 8.230 nan 0.000 0.414 129 D N 3.827 124.169 120.400 -0.097 0.000 2.859 129 D HA 0.339 4.981 4.640 0.005 0.000 0.223 129 D C -1.696 174.587 176.300 -0.027 0.000 1.218 129 D CA -0.407 53.563 54.000 -0.051 0.000 0.850 129 D CB 2.433 43.205 40.800 -0.048 0.000 1.656 129 D HN 0.285 nan 8.370 nan 0.000 0.484 130 V N 1.757 121.665 119.914 -0.010 0.000 2.384 130 V HA 0.412 4.534 4.120 0.005 0.000 0.287 130 V C 0.042 176.146 176.094 0.017 0.000 1.020 130 V CA -0.660 61.647 62.300 0.012 0.000 0.850 130 V CB 1.467 33.299 31.823 0.015 0.000 0.987 130 V HN 0.557 nan 8.190 nan 0.000 0.436 131 K N 4.224 124.636 120.400 0.021 0.000 2.292 131 K HA 0.519 4.842 4.320 0.005 0.000 0.257 131 K C -0.466 176.150 176.600 0.027 0.000 0.940 131 K CA -0.802 55.497 56.287 0.020 0.000 0.811 131 K CB 1.574 34.081 32.500 0.011 0.000 1.120 131 K HN 0.638 nan 8.250 nan 0.000 0.428 132 K N 4.087 124.503 120.400 0.027 0.000 2.276 132 K HA 0.235 4.558 4.320 0.005 0.000 0.285 132 K C -0.581 176.031 176.600 0.020 0.000 1.062 132 K CA -0.658 55.645 56.287 0.027 0.000 0.918 132 K CB 0.824 33.341 32.500 0.029 0.000 1.055 132 K HN 0.446 nan 8.250 nan 0.000 0.477 133 V N 0.645 120.570 119.914 0.018 0.000 3.046 133 V HA 0.814 4.937 4.120 0.005 0.000 0.316 133 V C -0.331 175.771 176.094 0.013 0.000 1.104 133 V CA -1.140 61.168 62.300 0.014 0.000 1.006 133 V CB 1.395 33.224 31.823 0.011 0.000 1.058 133 V HN 0.859 nan 8.190 nan 0.000 0.440 134 A N 1.229 124.055 122.820 0.011 0.000 2.401 134 A HA 0.473 4.796 4.320 0.005 0.000 0.259 134 A C -0.038 177.551 177.584 0.008 0.000 1.103 134 A CA 0.010 52.052 52.037 0.010 0.000 0.789 134 A CB 0.126 19.131 19.000 0.008 0.000 1.035 134 A HN 1.011 nan 8.150 nan 0.000 0.491 135 D N 2.726 123.131 120.400 0.009 0.000 2.316 135 D HA 0.323 4.966 4.640 0.005 0.000 0.245 135 D C -1.683 174.621 176.300 0.006 0.000 1.171 135 D CA -1.916 52.089 54.000 0.007 0.000 0.856 135 D CB 1.200 42.005 40.800 0.008 0.000 1.090 135 D HN 0.135 nan 8.370 nan 0.000 0.476 136 P HA -0.114 nan 4.420 nan 0.000 0.222 136 P C 0.527 177.830 177.300 0.004 0.000 1.142 136 P CA 0.902 64.005 63.100 0.004 0.000 0.788 136 P CB 0.372 32.074 31.700 0.003 0.000 0.767 137 E N -1.101 119.102 120.200 0.005 0.000 2.474 137 E HA 0.286 4.639 4.350 0.005 0.000 0.194 137 E C 1.070 177.673 176.600 0.005 0.000 1.041 137 E CA 0.436 56.839 56.400 0.005 0.000 0.874 137 E CB 0.157 29.860 29.700 0.005 0.000 0.914 137 E HN 0.166 nan 8.360 nan 0.000 0.498 138 G N -0.226 108.578 108.800 0.006 0.000 2.627 138 G HA2 0.322 4.285 3.960 0.005 0.000 0.680 138 G HA3 0.322 4.285 3.960 0.005 0.000 0.680 138 G C 0.165 175.069 174.900 0.008 0.000 1.341 138 G CA -0.346 44.758 45.100 0.007 0.000 0.835 138 G HN 0.495 nan 8.290 nan 0.000 0.643 139 G N 0.656 109.461 108.800 0.009 0.000 2.545 139 G HA2 0.345 4.308 3.960 0.005 0.000 0.216 139 G HA3 0.345 4.308 3.960 0.005 0.000 0.216 139 G C -0.335 174.572 174.900 0.012 0.000 1.314 139 G CA 0.613 45.719 45.100 0.011 0.000 0.906 139 G HN 1.571 nan 8.290 nan 0.000 0.563 140 E N -0.379 119.830 120.200 0.014 0.000 2.393 140 E HA 0.718 5.071 4.350 0.005 0.000 0.273 140 E C -0.145 176.465 176.600 0.016 0.000 0.918 140 E CA -0.903 55.506 56.400 0.016 0.000 0.773 140 E CB 2.036 31.748 29.700 0.019 0.000 1.275 140 E HN 0.617 nan 8.360 nan 0.000 0.451 141 R N 0.388 120.898 120.500 0.017 0.000 2.807 141 R HA 0.769 5.112 4.340 0.005 0.000 0.276 141 R C -1.212 175.103 176.300 0.025 0.000 0.979 141 R CA -1.138 54.972 56.100 0.017 0.000 0.928 141 R CB 1.997 32.304 30.300 0.011 0.000 1.191 141 R HN 0.491 nan 8.270 nan 0.000 0.471 142 A N 1.735 124.575 122.820 0.032 0.000 2.276 142 A HA 0.512 4.835 4.320 0.005 0.000 0.316 142 A C -0.502 177.108 177.584 0.043 0.000 1.229 142 A CA -0.592 51.474 52.037 0.048 0.000 0.851 142 A CB 1.015 20.061 19.000 0.076 0.000 1.165 142 A HN 0.381 nan 8.150 nan 0.000 0.513 143 V N 4.510 124.446 119.914 0.037 0.000 2.328 143 V HA 0.326 4.449 4.120 0.005 0.000 0.278 143 V C -0.419 175.697 176.094 0.036 0.000 1.021 143 V CA -0.009 62.309 62.300 0.030 0.000 0.838 143 V CB 0.709 32.541 31.823 0.015 0.000 0.999 143 V HN 0.719 nan 8.190 nan 0.000 0.447 144 I N 4.159 124.761 120.570 0.053 0.000 2.355 144 I HA 0.383 4.556 4.170 0.005 0.000 0.288 144 I C 0.331 176.464 176.117 0.026 0.000 0.999 144 I CA 0.092 61.424 61.300 0.052 0.000 1.163 144 I CB 1.823 39.892 38.000 0.115 0.000 1.316 144 I HN 0.487 nan 8.210 nan 0.000 0.454 145 T N 7.455 122.001 114.554 -0.012 0.000 2.767 145 T HA 0.555 4.908 4.350 0.005 0.000 0.284 145 T C -0.133 174.513 174.700 -0.090 0.000 0.973 145 T CA -0.452 61.625 62.100 -0.038 0.000 0.996 145 T CB 0.686 69.522 68.868 -0.053 0.000 0.927 145 T HN 0.273 nan 8.240 nan 0.000 0.456 146 L N 3.582 124.770 121.223 -0.057 0.000 2.277 146 L HA 0.437 4.780 4.340 0.005 0.000 0.284 146 L C -0.072 176.725 176.870 -0.121 0.000 1.028 146 L CA -0.832 53.957 54.840 -0.085 0.000 0.835 146 L CB 0.871 43.059 42.059 0.214 0.000 1.215 146 L HN 0.521 nan 8.230 nan 0.000 0.425 147 D N 3.090 123.271 120.400 -0.366 0.000 2.473 147 D HA 0.472 5.115 4.640 0.005 0.000 0.226 147 D C 0.081 176.330 176.300 -0.084 0.000 1.089 147 D CA -0.037 53.855 54.000 -0.181 0.000 0.883 147 D CB 1.444 42.127 40.800 -0.195 0.000 1.029 147 D HN 0.585 nan 8.370 nan 0.000 0.517 148 G N 1.936 110.795 108.800 0.099 0.000 2.932 148 G HA2 0.546 4.509 3.960 0.005 0.000 0.283 148 G HA3 0.546 4.509 3.960 0.005 0.000 0.283 148 G C -0.930 174.016 174.900 0.076 0.000 1.336 148 G CA -0.699 44.519 45.100 0.197 0.000 1.056 148 G HN 0.318 nan 8.290 nan 0.000 0.522 149 K N -0.937 119.497 120.400 0.057 0.000 2.324 149 K HA 0.484 4.807 4.320 0.005 0.000 0.253 149 K C -1.515 175.085 176.600 0.001 0.000 0.932 149 K CA -0.877 55.429 56.287 0.032 0.000 0.799 149 K CB 1.339 33.858 32.500 0.032 0.000 1.154 149 K HN 0.414 nan 8.250 nan 0.000 0.425 150 Y N 5.162 125.372 120.300 -0.150 0.000 2.402 150 Y HA 0.340 4.893 4.550 0.004 0.000 0.333 150 Y C -1.151 174.720 175.900 -0.048 0.000 1.076 150 Y CA -0.298 57.694 58.100 -0.180 0.000 1.299 150 Y CB 0.345 38.688 38.460 -0.195 0.000 1.197 150 Y HN 0.459 nan 8.280 nan 0.000 0.517 151 L N 10.120 131.018 121.223 -0.542 0.000 2.316 151 L HA 0.433 4.776 4.340 0.005 0.000 0.280 151 L C -2.306 174.109 176.870 -0.759 0.000 1.006 151 L CA -2.198 52.323 54.840 -0.532 0.000 0.836 151 L CB 1.490 43.407 42.059 -0.237 0.000 1.221 151 L HN 0.540 nan 8.230 nan 0.000 0.418 152 P HA 0.123 nan 4.420 nan 0.000 0.275 152 P C -0.501 176.706 177.300 -0.156 0.000 1.228 152 P CA -0.213 62.606 63.100 -0.468 0.000 0.786 152 P CB 1.132 32.713 31.700 -0.199 0.000 0.927 153 T N 3.146 117.684 114.554 -0.026 0.000 2.749 153 T HA 0.358 4.711 4.350 0.005 0.000 0.287 153 T C -0.063 174.669 174.700 0.053 0.000 0.970 153 T CA -0.323 61.789 62.100 0.021 0.000 0.980 153 T CB 0.501 69.395 68.868 0.042 0.000 0.924 153 T HN 0.274 nan 8.240 nan 0.000 0.456 154 K N 3.047 123.488 120.400 0.068 0.000 2.375 154 K HA 0.585 4.908 4.320 0.005 0.000 0.249 154 K C -2.387 174.288 176.600 0.125 0.000 0.942 154 K CA -1.892 54.443 56.287 0.081 0.000 0.806 154 K CB 1.268 33.809 32.500 0.069 0.000 1.227 154 K HN 0.332 nan 8.250 nan 0.000 0.430 155 P HA 0.057 nan 4.420 nan 0.000 0.268 155 P C -1.064 176.328 177.300 0.154 0.000 1.208 155 P CA -0.062 63.067 63.100 0.048 0.000 0.777 155 P CB 0.250 31.938 31.700 -0.019 0.000 0.875 156 F N 0.000 119.949 119.950 -0.002 0.000 2.286 156 F HA 0.000 4.529 4.527 0.004 0.000 0.279 156 F CA 0.000 57.998 58.000 -0.002 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574