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 1m9p_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPKEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.135 176.094 0.069 0.000 1.182 1 V CA 0.000 62.333 62.300 0.055 0.000 1.235 1 V CB 0.000 31.843 31.823 0.034 0.000 1.184 2 H N 4.703 123.765 119.070 -0.013 0.000 2.527 2 H HA 0.737 5.293 4.556 -0.000 0.000 0.321 2 H C -0.774 174.537 175.328 -0.028 0.000 1.087 2 H CA -0.063 55.973 56.048 -0.021 0.000 1.337 2 H CB 1.196 30.949 29.762 -0.016 0.000 1.440 2 H HN 0.621 nan 8.280 nan 0.000 0.490 3 L N 4.196 125.108 121.223 -0.519 0.000 2.317 3 L HA 0.250 4.590 4.340 -0.000 0.000 0.281 3 L C 0.512 177.077 176.870 -0.509 0.000 1.024 3 L CA -0.888 53.726 54.840 -0.377 0.000 0.810 3 L CB 1.877 43.773 42.059 -0.271 0.000 1.240 3 L HN 0.641 nan 8.230 nan 0.000 0.427 4 T N 3.713 118.123 114.554 -0.240 0.000 2.928 4 T HA 0.097 4.447 4.350 -0.000 0.000 0.305 4 T C -1.238 173.382 174.700 -0.134 0.000 1.035 4 T CA -1.118 60.905 62.100 -0.129 0.000 1.145 4 T CB 0.807 69.652 68.868 -0.038 0.000 0.963 4 T HN 0.432 nan 8.240 nan 0.000 0.545 5 P HA -0.121 nan 4.420 nan 0.000 0.218 5 P C 0.905 178.167 177.300 -0.064 0.000 1.146 5 P CA 1.227 64.281 63.100 -0.076 0.000 0.813 5 P CB 0.160 31.841 31.700 -0.031 0.000 0.778 6 K N 0.519 120.888 120.400 -0.051 0.000 2.057 6 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 6 K C 2.179 178.745 176.600 -0.056 0.000 1.049 6 K CA 1.286 57.546 56.287 -0.044 0.000 0.931 6 K CB -0.645 31.834 32.500 -0.034 0.000 0.714 6 K HN 0.237 nan 8.250 nan 0.000 0.440 7 E N 0.748 120.904 120.200 -0.074 0.000 2.072 7 E HA -0.178 4.171 4.350 -0.000 0.000 0.191 7 E C 1.936 178.467 176.600 -0.114 0.000 0.985 7 E CA 0.965 57.311 56.400 -0.090 0.000 0.801 7 E CB 0.007 29.646 29.700 -0.101 0.000 0.750 7 E HN 0.076 nan 8.360 nan 0.000 0.452 8 K N 0.904 121.225 120.400 -0.131 0.000 2.147 8 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 8 K C 1.989 178.531 176.600 -0.098 0.000 1.049 8 K CA 1.255 57.457 56.287 -0.141 0.000 0.936 8 K CB -0.128 32.279 32.500 -0.156 0.000 0.722 8 K HN -0.091 nan 8.250 nan 0.000 0.446 9 S N 0.114 115.772 115.700 -0.070 0.000 2.355 9 S HA -0.081 4.389 4.470 -0.000 0.000 0.222 9 S C 2.016 176.597 174.600 -0.031 0.000 1.031 9 S CA 1.092 59.266 58.200 -0.043 0.000 0.993 9 S CB -0.470 62.710 63.200 -0.034 0.000 0.859 9 S HN 0.515 nan 8.310 nan 0.000 0.453 10 A N 1.702 124.502 122.820 -0.034 0.000 1.873 10 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 10 A C 2.474 180.074 177.584 0.028 0.000 1.186 10 A CA 1.720 53.752 52.037 -0.008 0.000 0.616 10 A CB -1.144 17.849 19.000 -0.013 0.000 0.823 10 A HN 0.537 nan 8.150 nan 0.000 0.442 11 V N -1.246 118.640 119.914 -0.046 0.000 2.407 11 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 11 V C 2.329 178.432 176.094 0.015 0.000 1.055 11 V CA 2.758 64.978 62.300 -0.133 0.000 1.049 11 V CB -2.053 29.449 31.823 -0.535 0.000 0.662 11 V HN 0.625 nan 8.190 nan 0.000 0.455 12 T N -0.591 113.962 114.554 -0.001 0.000 2.857 12 T HA 0.129 4.479 4.350 -0.000 0.000 0.266 12 T C 2.133 176.914 174.700 0.135 0.000 1.048 12 T CA 1.377 63.517 62.100 0.066 0.000 1.139 12 T CB -0.666 68.207 68.868 0.009 0.000 0.874 12 T HN 0.819 nan 8.240 nan 0.000 0.455 13 A N 1.906 124.772 122.820 0.078 0.000 1.902 13 A HA 0.101 4.421 4.320 -0.000 0.000 0.217 13 A C 2.431 180.040 177.584 0.043 0.000 1.181 13 A CA 1.049 53.116 52.037 0.050 0.000 0.623 13 A CB -0.838 18.168 19.000 0.008 0.000 0.818 13 A HN 0.440 nan 8.150 nan 0.000 0.443 14 L N -1.868 119.400 121.223 0.075 0.000 2.093 14 L HA -0.153 4.186 4.340 -0.000 0.000 0.208 14 L C 2.433 179.401 176.870 0.164 0.000 1.085 14 L CA 1.329 56.147 54.840 -0.036 0.000 0.755 14 L CB -0.861 41.300 42.059 0.171 0.000 0.904 14 L HN 0.754 nan 8.230 nan 0.000 0.435 15 W N 0.720 122.118 121.300 0.164 0.000 2.678 15 W HA -0.059 4.601 4.660 -0.000 0.000 0.256 15 W C 1.893 178.497 176.519 0.141 0.000 1.280 15 W CA 0.989 58.458 57.345 0.207 0.000 1.345 15 W CB 0.103 29.689 29.460 0.211 0.000 1.118 15 W HN 0.163 nan 8.180 nan 0.000 0.629 16 G N 0.568 109.503 108.800 0.225 0.000 2.403 16 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 16 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 16 G C 1.402 176.349 174.900 0.080 0.000 1.154 16 G CA 0.395 45.572 45.100 0.129 0.000 0.784 16 G HN 0.157 nan 8.290 nan 0.000 0.538 17 K N 0.068 120.516 120.400 0.081 0.000 2.505 17 K HA 0.235 4.555 4.320 -0.000 0.000 0.192 17 K C -0.058 176.709 176.600 0.279 0.000 1.025 17 K CA -0.305 56.066 56.287 0.140 0.000 1.086 17 K CB 0.686 33.231 32.500 0.074 0.000 0.840 17 K HN 0.142 nan 8.250 nan 0.000 0.514 18 V N 2.377 122.368 119.914 0.128 0.000 2.509 18 V HA 0.027 4.147 4.120 -0.000 0.000 0.284 18 V C 0.100 176.111 176.094 -0.139 0.000 1.047 18 V CA -0.793 61.473 62.300 -0.057 0.000 0.952 18 V CB 1.235 32.797 31.823 -0.434 0.000 0.988 18 V HN 0.292 nan 8.190 nan 0.000 0.469 19 N N 5.006 123.619 118.700 -0.145 0.000 2.421 19 N HA 0.042 4.782 4.740 -0.000 0.000 0.260 19 N C 0.247 175.668 175.510 -0.148 0.000 1.173 19 N CA -0.282 52.704 53.050 -0.106 0.000 0.960 19 N CB 1.160 39.609 38.487 -0.064 0.000 1.273 19 N HN 0.503 nan 8.380 nan 0.000 0.497 20 V N 3.051 122.896 119.914 -0.115 0.000 3.387 20 V HA 0.016 4.136 4.120 -0.000 0.000 0.353 20 V C 0.097 176.165 176.094 -0.043 0.000 1.193 20 V CA 0.690 62.937 62.300 -0.089 0.000 1.379 20 V CB -0.756 31.043 31.823 -0.039 0.000 1.157 20 V HN 0.607 nan 8.190 nan 0.000 0.431 21 D N -1.562 118.805 120.400 -0.055 0.000 2.204 21 D HA 0.078 4.718 4.640 -0.000 0.000 0.337 21 D C 1.804 178.081 176.300 -0.040 0.000 1.054 21 D CA -0.076 53.905 54.000 -0.031 0.000 0.869 21 D CB 0.708 41.495 40.800 -0.021 0.000 1.548 21 D HN 0.259 nan 8.370 nan 0.000 0.530 22 E N 0.051 120.211 120.200 -0.067 0.000 2.520 22 E HA 0.013 4.363 4.350 -0.000 0.000 0.201 22 E C 2.183 178.708 176.600 -0.126 0.000 0.894 22 E CA 0.592 56.952 56.400 -0.066 0.000 1.161 22 E CB 0.777 30.463 29.700 -0.022 0.000 1.137 22 E HN 0.109 nan 8.360 nan 0.000 0.510 23 V N -0.132 119.640 119.914 -0.237 0.000 2.453 23 V HA -0.146 3.974 4.120 -0.000 0.000 0.252 23 V C 2.064 178.010 176.094 -0.246 0.000 1.068 23 V CA 2.281 64.353 62.300 -0.379 0.000 1.070 23 V CB -1.475 30.010 31.823 -0.564 0.000 0.664 23 V HN 0.219 nan 8.190 nan 0.000 0.461 24 G N 0.512 109.220 108.800 -0.153 0.000 2.394 24 G HA2 0.011 3.971 3.960 -0.000 0.000 0.215 24 G HA3 0.011 3.971 3.960 -0.000 0.000 0.215 24 G C 1.499 176.365 174.900 -0.057 0.000 1.165 24 G CA 0.645 45.705 45.100 -0.068 0.000 0.784 24 G HN 0.791 nan 8.290 nan 0.000 0.535 25 G N -0.111 108.655 108.800 -0.056 0.000 2.650 25 G HA2 0.088 4.048 3.960 -0.000 0.000 0.214 25 G HA3 0.088 4.048 3.960 -0.000 0.000 0.214 25 G C 1.469 176.332 174.900 -0.061 0.000 1.136 25 G CA 0.586 45.661 45.100 -0.042 0.000 0.789 25 G HN 0.500 nan 8.290 nan 0.000 0.536 26 E N 0.098 120.244 120.200 -0.089 0.000 2.140 26 E HA 0.157 4.507 4.350 -0.000 0.000 0.191 26 E C 2.825 179.358 176.600 -0.112 0.000 0.973 26 E CA 0.482 56.824 56.400 -0.097 0.000 0.829 26 E CB 0.078 29.709 29.700 -0.114 0.000 0.781 26 E HN 0.354 nan 8.360 nan 0.000 0.466 27 A N 1.259 124.005 122.820 -0.124 0.000 1.855 27 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 27 A C 2.128 179.673 177.584 -0.066 0.000 1.191 27 A CA 0.942 52.914 52.037 -0.108 0.000 0.613 27 A CB -0.573 18.354 19.000 -0.122 0.000 0.829 27 A HN 0.229 nan 8.150 nan 0.000 0.442 28 L N -0.011 121.176 121.223 -0.061 0.000 2.201 28 L HA 0.036 4.376 4.340 -0.000 0.000 0.212 28 L C 2.291 179.100 176.870 -0.101 0.000 1.105 28 L CA 1.950 56.746 54.840 -0.073 0.000 0.775 28 L CB -0.602 41.394 42.059 -0.105 0.000 0.913 28 L HN 0.315 nan 8.230 nan 0.000 0.440 29 G N -1.082 107.665 108.800 -0.088 0.000 2.403 29 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 29 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 29 G C 1.738 176.584 174.900 -0.090 0.000 1.154 29 G CA 0.375 45.424 45.100 -0.085 0.000 0.784 29 G HN 0.339 nan 8.290 nan 0.000 0.538 30 R N -0.732 119.712 120.500 -0.093 0.000 2.236 30 R HA 0.161 4.501 4.340 -0.000 0.000 0.208 30 R C 2.281 178.519 176.300 -0.104 0.000 1.036 30 R CA 0.213 56.246 56.100 -0.112 0.000 1.001 30 R CB -0.205 30.021 30.300 -0.122 0.000 0.896 30 R HN 0.342 nan 8.270 nan 0.000 0.464 31 L N 0.809 122.006 121.223 -0.044 0.000 2.093 31 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 31 L C 1.605 178.451 176.870 -0.040 0.000 1.085 31 L CA 1.674 56.538 54.840 0.040 0.000 0.755 31 L CB -0.040 42.044 42.059 0.041 0.000 0.904 31 L HN 0.103 nan 8.230 nan 0.000 0.435 32 L N -2.276 118.900 121.223 -0.078 0.000 2.554 32 L HA 0.017 4.357 4.340 -0.000 0.000 0.226 32 L C 1.913 178.717 176.870 -0.109 0.000 1.137 32 L CA -0.011 54.781 54.840 -0.080 0.000 0.863 32 L CB -0.485 41.537 42.059 -0.061 0.000 0.985 32 L HN 0.086 nan 8.230 nan 0.000 0.451 33 V N -1.055 118.772 119.914 -0.146 0.000 2.581 33 V HA -0.046 4.074 4.120 -0.000 0.000 0.240 33 V C 2.272 178.221 176.094 -0.241 0.000 1.054 33 V CA 0.704 62.911 62.300 -0.154 0.000 1.076 33 V CB 0.719 32.461 31.823 -0.134 0.000 0.748 33 V HN 0.121 nan 8.190 nan 0.000 0.474 34 V N -1.107 118.578 119.914 -0.382 0.000 2.453 34 V HA -0.103 4.017 4.120 -0.000 0.000 0.247 34 V C 0.766 176.332 176.094 -0.880 0.000 1.048 34 V CA 1.362 63.265 62.300 -0.662 0.000 1.049 34 V CB -0.603 30.669 31.823 -0.919 0.000 0.672 34 V HN 0.611 nan 8.190 nan 0.000 0.457 35 Y N -0.612 119.432 120.300 -0.426 0.000 2.837 35 Y HA 0.428 4.978 4.550 -0.000 0.000 0.356 35 Y C -2.119 173.261 175.900 -0.867 0.000 1.035 35 Y CA -3.017 54.483 58.100 -1.001 0.000 1.165 35 Y CB 0.341 38.061 38.460 -1.234 0.000 1.147 35 Y HN 0.188 nan 8.280 nan 0.000 0.628 36 P HA -0.125 nan 4.420 nan 0.000 0.231 36 P C 0.962 178.307 177.300 0.075 0.000 1.158 36 P CA 1.125 64.176 63.100 -0.082 0.000 0.763 36 P CB -0.134 31.584 31.700 0.030 0.000 0.805 37 W N -1.499 119.903 121.300 0.170 0.000 2.519 37 W HA 0.013 4.673 4.660 -0.000 0.000 0.266 37 W C 1.126 177.806 176.519 0.270 0.000 1.253 37 W CA 0.916 58.368 57.345 0.178 0.000 1.274 37 W CB -2.300 27.254 29.460 0.158 0.000 1.114 37 W HN -0.252 nan 8.180 nan 0.000 0.596 38 T N 0.876 115.432 114.554 0.003 0.000 3.007 38 T HA -0.200 4.149 4.350 -0.000 0.000 0.270 38 T C 1.555 176.513 174.700 0.430 0.000 1.107 38 T CA 1.585 63.819 62.100 0.223 0.000 1.118 38 T CB -0.315 68.552 68.868 -0.002 0.000 0.889 38 T HN 0.383 nan 8.240 nan 0.000 0.506 39 Q N 0.453 120.428 119.800 0.292 0.000 2.291 39 Q HA -0.022 4.318 4.340 -0.000 0.000 0.206 39 Q C 2.481 178.652 176.000 0.285 0.000 0.976 39 Q CA 0.771 56.751 55.803 0.295 0.000 0.875 39 Q CB -0.106 28.733 28.738 0.167 0.000 0.927 39 Q HN 0.425 nan 8.270 nan 0.000 0.450 40 R N -0.208 120.441 120.500 0.250 0.000 2.081 40 R HA -0.133 4.206 4.340 -0.000 0.000 0.235 40 R C 1.229 177.462 176.300 -0.113 0.000 1.131 40 R CA 1.220 57.350 56.100 0.050 0.000 0.960 40 R CB -0.023 30.255 30.300 -0.038 0.000 0.856 40 R HN 0.201 nan 8.270 nan 0.000 0.436 41 F N -0.897 118.956 119.950 -0.162 0.000 2.771 41 F HA 0.030 4.557 4.527 -0.000 0.000 0.299 41 F C 0.058 175.347 175.800 -0.852 0.000 1.177 41 F CA 0.496 58.203 58.000 -0.489 0.000 1.450 41 F CB 0.276 38.890 39.000 -0.644 0.000 1.114 41 F HN -0.097 nan 8.300 nan 0.000 0.587 42 F N -0.625 119.331 119.950 0.010 0.000 2.584 42 F HA 0.282 4.809 4.527 0.000 0.000 0.328 42 F C 0.984 176.769 175.800 -0.026 0.000 1.407 42 F CA -0.929 56.953 58.000 -0.197 0.000 1.145 42 F CB -0.075 38.636 39.000 -0.481 0.000 1.440 42 F HN -0.081 nan 8.300 nan 0.000 0.580 43 E N -0.004 120.275 120.200 0.132 0.000 2.230 43 E HA -0.079 4.270 4.350 -0.000 0.000 0.192 43 E C 1.702 178.423 176.600 0.201 0.000 0.987 43 E CA 0.965 57.448 56.400 0.137 0.000 0.841 43 E CB 0.186 29.926 29.700 0.066 0.000 0.783 43 E HN 0.381 nan 8.360 nan 0.000 0.481 44 S N -0.197 115.666 115.700 0.271 0.000 2.743 44 S HA 0.084 4.554 4.470 -0.000 0.000 0.230 44 S C 0.561 175.469 174.600 0.513 0.000 0.950 44 S CA -0.132 58.260 58.200 0.319 0.000 0.976 44 S CB -0.127 63.236 63.200 0.270 0.000 0.779 44 S HN 0.062 nan 8.310 nan 0.000 0.487 45 F N 1.421 121.450 119.950 0.130 0.000 2.706 45 F HA 0.461 4.988 4.527 -0.000 0.000 0.313 45 F C 1.727 177.568 175.800 0.069 0.000 1.096 45 F CA -0.471 57.593 58.000 0.107 0.000 1.219 45 F CB 0.289 39.370 39.000 0.135 0.000 1.051 45 F HN 0.459 nan 8.300 nan 0.000 0.568 46 G N 0.379 109.315 108.800 0.225 0.000 2.527 46 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.268 46 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.268 46 G C -0.322 174.651 174.900 0.122 0.000 1.175 46 G CA -0.087 45.092 45.100 0.132 0.000 0.962 46 G HN 0.170 nan 8.290 nan 0.000 0.560 47 D N 1.320 121.770 120.400 0.083 0.000 2.451 47 D HA 0.348 4.988 4.640 -0.000 0.000 0.254 47 D C 1.113 177.457 176.300 0.074 0.000 1.204 47 D CA 0.538 54.578 54.000 0.066 0.000 0.896 47 D CB 0.019 40.844 40.800 0.042 0.000 1.136 47 D HN 0.466 nan 8.370 nan 0.000 0.499 48 L N 2.777 124.043 121.223 0.071 0.000 3.519 48 L HA 0.015 4.355 4.340 -0.000 0.000 0.323 48 L C 1.920 178.816 176.870 0.043 0.000 1.289 48 L CA -0.144 54.733 54.840 0.062 0.000 1.039 48 L CB 0.211 42.322 42.059 0.087 0.000 1.438 48 L HN 0.309 nan 8.230 nan 0.000 0.619 49 S N -0.810 114.912 115.700 0.037 0.000 2.348 49 S HA -0.087 4.383 4.470 -0.000 0.000 0.221 49 S C 1.179 175.789 174.600 0.015 0.000 1.033 49 S CA 1.315 59.532 58.200 0.028 0.000 1.010 49 S CB -0.523 62.693 63.200 0.027 0.000 0.891 49 S HN 0.477 nan 8.310 nan 0.000 0.442 50 T N -1.202 113.357 114.554 0.009 0.000 2.945 50 T HA 0.530 4.880 4.350 -0.000 0.000 0.286 50 T C -2.193 172.501 174.700 -0.010 0.000 1.025 50 T CA -2.061 60.038 62.100 -0.002 0.000 1.039 50 T CB 1.737 70.603 68.868 -0.002 0.000 1.068 50 T HN -0.016 nan 8.240 nan 0.000 0.497 51 P HA -0.027 nan 4.420 nan 0.000 0.222 51 P C 0.339 177.623 177.300 -0.027 0.000 1.147 51 P CA 1.053 64.133 63.100 -0.033 0.000 0.790 51 P CB -0.002 31.671 31.700 -0.046 0.000 0.780 52 D N 0.476 120.865 120.400 -0.019 0.000 2.149 52 D HA -0.062 4.578 4.640 -0.000 0.000 0.201 52 D C 2.254 178.549 176.300 -0.009 0.000 0.972 52 D CA 1.289 55.280 54.000 -0.015 0.000 0.835 52 D CB -0.656 40.137 40.800 -0.012 0.000 0.966 52 D HN 0.076 nan 8.370 nan 0.000 0.476 53 A N 0.591 123.409 122.820 -0.003 0.000 1.873 53 A HA -0.125 4.194 4.320 -0.000 0.000 0.215 53 A C 2.349 179.938 177.584 0.010 0.000 1.186 53 A CA 1.112 53.153 52.037 0.007 0.000 0.616 53 A CB -0.866 18.143 19.000 0.014 0.000 0.823 53 A HN 0.132 nan 8.150 nan 0.000 0.442 54 V N 0.116 120.032 119.914 0.004 0.000 2.261 54 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 54 V C 2.692 178.782 176.094 -0.007 0.000 1.047 54 V CA 2.127 64.428 62.300 0.002 0.000 1.015 54 V CB -0.799 31.012 31.823 -0.020 0.000 0.642 54 V HN 0.496 nan 8.190 nan 0.000 0.446 55 M N 0.861 120.450 119.600 -0.019 0.000 2.132 55 M HA 0.003 4.483 4.480 -0.000 0.000 0.263 55 M C 2.305 178.596 176.300 -0.014 0.000 1.065 55 M CA 2.014 57.300 55.300 -0.022 0.000 1.122 55 M CB -1.972 30.611 32.600 -0.028 0.000 1.365 55 M HN 0.421 nan 8.290 nan 0.000 0.411 56 G N -0.090 108.704 108.800 -0.011 0.000 2.650 56 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.214 56 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.214 56 G C 0.645 175.540 174.900 -0.008 0.000 1.136 56 G CA -0.096 44.998 45.100 -0.010 0.000 0.789 56 G HN 0.528 nan 8.290 nan 0.000 0.536 57 N N 1.426 120.125 118.700 -0.001 0.000 2.411 57 N HA 0.081 4.821 4.740 -0.000 0.000 0.265 57 N C -0.513 174.986 175.510 -0.019 0.000 1.266 57 N CA -0.922 52.128 53.050 -0.000 0.000 0.889 57 N CB 1.419 39.925 38.487 0.032 0.000 1.069 57 N HN -0.050 nan 8.380 nan 0.000 0.476 58 P HA -0.194 nan 4.420 nan 0.000 0.217 58 P C 0.384 177.626 177.300 -0.097 0.000 1.150 58 P CA 1.398 64.463 63.100 -0.058 0.000 0.832 58 P CB 0.245 31.910 31.700 -0.058 0.000 0.787 59 K N -0.265 120.019 120.400 -0.195 0.000 2.148 59 K HA -0.023 4.297 4.320 -0.000 0.000 0.204 59 K C 2.139 178.630 176.600 -0.181 0.000 1.050 59 K CA 0.818 56.855 56.287 -0.418 0.000 0.942 59 K CB -0.551 31.335 32.500 -1.023 0.000 0.724 59 K HN 0.059 nan 8.250 nan 0.000 0.446 60 V N 1.864 121.787 119.914 0.016 0.000 2.358 60 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 60 V C 1.987 178.126 176.094 0.076 0.000 1.047 60 V CA 1.728 64.113 62.300 0.142 0.000 1.035 60 V CB -0.289 31.578 31.823 0.074 0.000 0.658 60 V HN 0.309 nan 8.190 nan 0.000 0.452 61 K N 0.215 120.631 120.400 0.027 0.000 2.103 61 K HA 0.015 4.335 4.320 -0.000 0.000 0.204 61 K C 2.281 178.903 176.600 0.037 0.000 1.052 61 K CA 1.246 57.542 56.287 0.015 0.000 0.945 61 K CB -0.349 32.148 32.500 -0.004 0.000 0.722 61 K HN 0.449 nan 8.250 nan 0.000 0.443 62 A N 1.331 124.174 122.820 0.038 0.000 1.841 62 A HA -0.218 4.102 4.320 -0.000 0.000 0.214 62 A C 2.070 179.746 177.584 0.153 0.000 1.195 62 A CA 1.776 53.847 52.037 0.057 0.000 0.611 62 A CB -0.821 18.178 19.000 -0.001 0.000 0.835 62 A HN 0.316 nan 8.150 nan 0.000 0.443 63 H N 0.041 119.164 119.070 0.088 0.000 2.421 63 H HA -0.022 4.534 4.556 -0.000 0.000 0.298 63 H C 2.138 177.564 175.328 0.164 0.000 1.087 63 H CA 1.352 57.515 56.048 0.192 0.000 1.330 63 H CB -0.755 29.243 29.762 0.392 0.000 1.388 63 H HN 0.344 nan 8.280 nan 0.000 0.526 64 G N 0.276 109.130 108.800 0.091 0.000 2.432 64 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 64 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 64 G C 1.787 176.717 174.900 0.049 0.000 1.135 64 G CA 0.674 45.778 45.100 0.008 0.000 0.767 64 G HN 0.409 nan 8.290 nan 0.000 0.550 65 K N 0.438 120.883 120.400 0.075 0.000 2.103 65 K HA -0.014 4.306 4.320 -0.000 0.000 0.204 65 K C 2.434 179.111 176.600 0.128 0.000 1.052 65 K CA 0.805 57.144 56.287 0.086 0.000 0.945 65 K CB -0.073 32.469 32.500 0.070 0.000 0.722 65 K HN 0.184 nan 8.250 nan 0.000 0.443 66 K N 0.267 120.755 120.400 0.147 0.000 2.097 66 K HA -0.074 4.245 4.320 -0.000 0.000 0.205 66 K C 2.013 178.710 176.600 0.161 0.000 1.050 66 K CA 1.110 57.502 56.287 0.174 0.000 0.938 66 K CB -0.064 32.591 32.500 0.259 0.000 0.718 66 K HN 0.007 nan 8.250 nan 0.000 0.442 67 V N 1.704 121.684 119.914 0.111 0.000 2.427 67 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 67 V C 2.231 178.529 176.094 0.340 0.000 1.051 67 V CA 1.193 63.571 62.300 0.129 0.000 1.048 67 V CB -0.381 31.476 31.823 0.056 0.000 0.666 67 V HN 0.170 nan 8.190 nan 0.000 0.456 68 L N 1.066 122.493 121.223 0.340 0.000 2.217 68 L HA 0.081 4.421 4.340 -0.000 0.000 0.211 68 L C 2.294 179.456 176.870 0.486 0.000 1.107 68 L CA 1.858 56.986 54.840 0.480 0.000 0.783 68 L CB -0.796 41.414 42.059 0.251 0.000 0.919 68 L HN 0.296 nan 8.230 nan 0.000 0.442 69 G N -1.405 107.579 108.800 0.306 0.000 2.448 69 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 69 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 69 G C 1.579 176.604 174.900 0.209 0.000 1.135 69 G CA 0.598 45.844 45.100 0.245 0.000 0.784 69 G HN 0.526 nan 8.290 nan 0.000 0.543 70 A N 0.456 123.389 122.820 0.187 0.000 1.897 70 A HA 0.230 4.549 4.320 -0.000 0.000 0.215 70 A C 2.080 179.755 177.584 0.151 0.000 1.181 70 A CA 0.979 53.086 52.037 0.118 0.000 0.620 70 A CB -0.429 18.591 19.000 0.033 0.000 0.821 70 A HN 0.263 nan 8.150 nan 0.000 0.443 71 F N 0.724 120.825 119.950 0.252 0.000 2.146 71 F HA -0.108 4.419 4.527 0.000 0.000 0.298 71 F C 2.825 178.615 175.800 -0.016 0.000 1.096 71 F CA 1.542 59.623 58.000 0.135 0.000 1.275 71 F CB -0.549 38.512 39.000 0.102 0.000 1.008 71 F HN 0.115 nan 8.300 nan 0.000 0.480 72 S N -0.256 115.611 115.700 0.278 0.000 2.370 72 S HA -0.275 4.195 4.470 -0.000 0.000 0.226 72 S C 1.733 176.385 174.600 0.086 0.000 1.033 72 S CA 1.742 60.043 58.200 0.167 0.000 1.011 72 S CB -0.532 62.932 63.200 0.441 0.000 0.852 72 S HN 0.452 nan 8.310 nan 0.000 0.457 73 D N 0.969 121.430 120.400 0.103 0.000 2.084 73 D HA -0.068 4.571 4.640 -0.000 0.000 0.194 73 D C 2.067 178.403 176.300 0.059 0.000 0.990 73 D CA 1.546 55.570 54.000 0.041 0.000 0.826 73 D CB -0.768 39.971 40.800 -0.101 0.000 0.971 73 D HN 0.351 nan 8.370 nan 0.000 0.453 74 G N -0.194 108.634 108.800 0.046 0.000 2.484 74 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.218 74 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.218 74 G C 1.750 176.704 174.900 0.090 0.000 1.130 74 G CA 0.267 45.451 45.100 0.140 0.000 0.784 74 G HN 0.349 nan 8.290 nan 0.000 0.543 75 L N 0.308 121.523 121.223 -0.014 0.000 2.201 75 L HA 0.063 4.403 4.340 -0.000 0.000 0.212 75 L C 3.181 179.983 176.870 -0.113 0.000 1.105 75 L CA 0.865 55.619 54.840 -0.142 0.000 0.775 75 L CB -0.060 41.786 42.059 -0.354 0.000 0.913 75 L HN 0.307 nan 8.230 nan 0.000 0.440 76 A N -0.992 121.787 122.820 -0.068 0.000 1.878 76 A HA -0.105 4.215 4.320 -0.000 0.000 0.213 76 A C 0.781 178.189 177.584 -0.292 0.000 1.192 76 A CA 0.767 52.697 52.037 -0.178 0.000 0.619 76 A CB -0.512 18.372 19.000 -0.195 0.000 0.837 76 A HN 0.470 nan 8.150 nan 0.000 0.446 77 H N -0.472 118.561 119.070 -0.062 0.000 2.483 77 H HA 0.390 4.946 4.556 -0.000 0.000 0.224 77 H C 0.134 175.442 175.328 -0.033 0.000 1.690 77 H CA -0.452 55.563 56.048 -0.055 0.000 1.217 77 H CB 0.121 29.832 29.762 -0.084 0.000 1.619 77 H HN 0.203 nan 8.280 nan 0.000 0.528 78 L N 0.531 121.767 121.223 0.022 0.000 2.645 78 L HA 0.044 4.384 4.340 -0.000 0.000 0.235 78 L C 1.122 178.014 176.870 0.036 0.000 1.150 78 L CA 0.929 55.781 54.840 0.020 0.000 0.911 78 L CB -0.159 41.878 42.059 -0.037 0.000 1.077 78 L HN 0.450 nan 8.230 nan 0.000 0.438 79 D N -1.022 119.406 120.400 0.046 0.000 2.324 79 D HA 0.014 4.654 4.640 -0.000 0.000 0.212 79 D C 0.777 177.104 176.300 0.045 0.000 0.984 79 D CA 0.389 54.417 54.000 0.047 0.000 0.885 79 D CB 0.416 41.237 40.800 0.035 0.000 0.996 79 D HN 0.155 nan 8.370 nan 0.000 0.505 80 N N 0.344 119.076 118.700 0.052 0.000 2.722 80 N HA 0.061 4.801 4.740 -0.000 0.000 0.242 80 N C 0.208 175.741 175.510 0.039 0.000 1.398 80 N CA 0.004 53.073 53.050 0.033 0.000 0.755 80 N CB 0.449 38.941 38.487 0.008 0.000 1.268 80 N HN 0.024 nan 8.380 nan 0.000 0.522 81 L N 1.670 122.946 121.223 0.087 0.000 2.141 81 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 81 L C 2.022 179.026 176.870 0.224 0.000 1.094 81 L CA 1.269 56.228 54.840 0.198 0.000 0.763 81 L CB -0.032 42.155 42.059 0.213 0.000 0.908 81 L HN 0.264 nan 8.230 nan 0.000 0.437 82 K N 0.187 120.636 120.400 0.080 0.000 2.063 82 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 82 K C 2.100 178.641 176.600 -0.098 0.000 1.048 82 K CA 1.468 57.734 56.287 -0.035 0.000 0.928 82 K CB -0.981 31.438 32.500 -0.135 0.000 0.713 82 K HN 0.322 nan 8.250 nan 0.000 0.442 83 G N 0.493 109.235 108.800 -0.098 0.000 2.395 83 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.214 83 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.214 83 G C 1.558 176.355 174.900 -0.172 0.000 1.177 83 G CA 1.187 46.211 45.100 -0.127 0.000 0.794 83 G HN 0.416 nan 8.290 nan 0.000 0.532 84 T N -0.440 113.960 114.554 -0.257 0.000 2.803 84 T HA -0.084 4.266 4.350 -0.000 0.000 0.269 84 T C 1.782 176.134 174.700 -0.581 0.000 1.052 84 T CA 0.931 62.739 62.100 -0.486 0.000 1.136 84 T CB -0.358 68.094 68.868 -0.695 0.000 0.864 84 T HN 0.169 nan 8.240 nan 0.000 0.467 85 F N 0.959 120.825 119.950 -0.140 0.000 2.695 85 F HA 0.655 5.182 4.527 -0.000 0.000 0.303 85 F C 2.351 178.084 175.800 -0.112 0.000 1.091 85 F CA -0.736 57.181 58.000 -0.138 0.000 1.300 85 F CB -0.402 38.495 39.000 -0.171 0.000 1.071 85 F HN 0.174 nan 8.300 nan 0.000 0.578 86 A N -0.354 122.465 122.820 -0.001 0.000 2.076 86 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 86 A C 2.354 179.935 177.584 -0.004 0.000 1.160 86 A CA 2.371 54.392 52.037 -0.027 0.000 0.653 86 A CB -0.925 18.027 19.000 -0.080 0.000 0.801 86 A HN 0.345 nan 8.150 nan 0.000 0.455 87 T N -1.574 112.971 114.554 -0.013 0.000 2.939 87 T HA 0.045 4.395 4.350 -0.000 0.000 0.254 87 T C 1.792 176.510 174.700 0.031 0.000 1.041 87 T CA 0.875 62.970 62.100 -0.009 0.000 1.142 87 T CB -0.269 68.574 68.868 -0.041 0.000 0.874 87 T HN 0.172 nan 8.240 nan 0.000 0.452 88 L N 2.281 123.549 121.223 0.076 0.000 2.083 88 L HA -0.024 4.316 4.340 -0.000 0.000 0.209 88 L C 3.008 180.008 176.870 0.217 0.000 1.083 88 L CA 2.260 57.199 54.840 0.166 0.000 0.752 88 L CB -1.593 40.605 42.059 0.231 0.000 0.899 88 L HN 0.535 nan 8.230 nan 0.000 0.433 89 S N -0.935 114.840 115.700 0.126 0.000 2.402 89 S HA -0.181 4.289 4.470 -0.000 0.000 0.229 89 S C 1.681 176.347 174.600 0.109 0.000 1.021 89 S CA 0.902 59.172 58.200 0.117 0.000 0.974 89 S CB -0.345 62.918 63.200 0.105 0.000 0.800 89 S HN 0.469 nan 8.310 nan 0.000 0.484 90 E N 0.998 121.233 120.200 0.059 0.000 2.077 90 E HA -0.039 4.310 4.350 -0.000 0.000 0.193 90 E C 2.117 178.702 176.600 -0.026 0.000 0.989 90 E CA 0.958 57.363 56.400 0.008 0.000 0.800 90 E CB -0.253 29.445 29.700 -0.004 0.000 0.746 90 E HN 0.349 nan 8.360 nan 0.000 0.452 91 L N 0.712 121.918 121.223 -0.030 0.000 1.994 91 L HA -0.202 4.137 4.340 -0.000 0.000 0.208 91 L C 1.973 178.749 176.870 -0.157 0.000 1.071 91 L CA 2.113 56.875 54.840 -0.129 0.000 0.745 91 L CB -0.593 41.345 42.059 -0.202 0.000 0.892 91 L HN 0.227 nan 8.230 nan 0.000 0.431 92 H N -1.592 117.508 119.070 0.051 0.000 2.363 92 H HA -0.088 4.468 4.556 -0.000 0.000 0.301 92 H C 2.303 177.721 175.328 0.149 0.000 1.074 92 H CA 1.783 57.915 56.048 0.140 0.000 1.354 92 H CB -0.097 29.805 29.762 0.232 0.000 1.397 92 H HN 0.377 nan 8.280 nan 0.000 0.516 93 C N 0.220 119.630 119.300 0.184 0.000 4.166 93 C HA -0.058 4.402 4.460 -0.000 0.000 0.291 93 C C 2.062 176.827 174.990 -0.374 0.000 1.326 93 C CA 0.440 59.391 59.018 -0.112 0.000 1.755 93 C CB -0.359 27.307 27.740 -0.124 0.000 2.155 93 C HN 0.592 nan 8.230 nan 0.000 0.516 94 D N 0.433 120.623 120.400 -0.350 0.000 2.403 94 D HA -0.085 4.555 4.640 -0.000 0.000 0.227 94 D C 1.566 177.673 176.300 -0.322 0.000 0.995 94 D CA 1.086 54.926 54.000 -0.267 0.000 0.928 94 D CB -0.053 40.671 40.800 -0.127 0.000 0.887 94 D HN 0.590 nan 8.370 nan 0.000 0.529 95 K N -0.489 119.703 120.400 -0.348 0.000 2.642 95 K HA 0.066 4.385 4.320 -0.000 0.000 0.214 95 K C 1.473 177.864 176.600 -0.348 0.000 1.451 95 K CA -0.424 55.662 56.287 -0.334 0.000 0.917 95 K CB -0.035 32.357 32.500 -0.179 0.000 1.779 95 K HN -0.144 nan 8.250 nan 0.000 0.447 96 L N 1.823 122.950 121.223 -0.160 0.000 2.552 96 L HA 0.050 4.390 4.340 -0.000 0.000 0.227 96 L C -0.476 176.510 176.870 0.194 0.000 1.146 96 L CA 1.243 56.082 54.840 -0.001 0.000 0.858 96 L CB -0.480 41.600 42.059 0.036 0.000 0.969 96 L HN 0.379 nan 8.230 nan 0.000 0.451 97 H N -1.347 117.807 119.070 0.139 0.000 2.592 97 H HA -0.117 4.439 4.556 -0.000 0.000 0.323 97 H C -0.477 175.087 175.328 0.392 0.000 1.117 97 H CA 0.503 56.680 56.048 0.214 0.000 1.120 97 H CB -2.098 27.767 29.762 0.173 0.000 1.561 97 H HN -0.002 nan 8.280 nan 0.000 0.409 98 V N 1.096 121.273 119.914 0.438 0.000 2.385 98 V HA 0.061 4.180 4.120 -0.000 0.000 0.269 98 V C 1.150 177.250 176.094 0.010 0.000 1.043 98 V CA -0.734 61.666 62.300 0.167 0.000 0.906 98 V CB 1.778 33.594 31.823 -0.010 0.000 0.995 98 V HN 0.408 nan 8.190 nan 0.000 0.467 99 D N 6.630 127.015 120.400 -0.025 0.000 2.450 99 D HA 0.064 4.704 4.640 -0.000 0.000 0.247 99 D C -1.573 174.467 176.300 -0.433 0.000 1.162 99 D CA -1.200 52.727 54.000 -0.121 0.000 0.879 99 D CB 2.007 42.764 40.800 -0.073 0.000 1.163 99 D HN 0.265 nan 8.370 nan 0.000 0.472 100 P HA -0.175 nan 4.420 nan 0.000 0.220 100 P C 0.912 178.006 177.300 -0.343 0.000 1.144 100 P CA 0.919 63.724 63.100 -0.492 0.000 0.800 100 P CB 0.269 31.930 31.700 -0.066 0.000 0.772 101 E N -0.073 119.990 120.200 -0.228 0.000 2.204 101 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 101 E C 1.581 178.099 176.600 -0.136 0.000 0.990 101 E CA 1.283 57.607 56.400 -0.126 0.000 0.821 101 E CB -0.916 28.732 29.700 -0.086 0.000 0.750 101 E HN 0.206 nan 8.360 nan 0.000 0.477 102 N N -0.330 118.232 118.700 -0.230 0.000 2.396 102 N HA -0.097 4.642 4.740 -0.000 0.000 0.180 102 N C 1.004 176.486 175.510 -0.047 0.000 1.028 102 N CA 0.722 53.666 53.050 -0.177 0.000 0.893 102 N CB -0.171 38.185 38.487 -0.218 0.000 0.967 102 N HN 0.237 nan 8.380 nan 0.000 0.440 103 F N 1.810 121.724 119.950 -0.061 0.000 2.293 103 F HA 0.110 4.637 4.527 -0.000 0.000 0.297 103 F C 2.230 178.013 175.800 -0.028 0.000 1.089 103 F CA 0.404 58.366 58.000 -0.064 0.000 1.377 103 F CB -0.294 38.657 39.000 -0.081 0.000 1.051 103 F HN -0.046 nan 8.300 nan 0.000 0.511 104 R N 0.313 120.897 120.500 0.141 0.000 2.090 104 R HA 0.000 4.340 4.340 -0.000 0.000 0.228 104 R C 2.251 178.575 176.300 0.041 0.000 1.110 104 R CA 0.818 56.966 56.100 0.081 0.000 0.973 104 R CB -1.095 29.229 30.300 0.040 0.000 0.869 104 R HN 0.332 nan 8.270 nan 0.000 0.440 105 L N 0.678 121.882 121.223 -0.033 0.000 2.056 105 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 105 L C 2.470 179.333 176.870 -0.012 0.000 1.078 105 L CA 0.664 55.428 54.840 -0.127 0.000 0.749 105 L CB -0.500 41.288 42.059 -0.451 0.000 0.901 105 L HN 0.085 nan 8.230 nan 0.000 0.433 106 L N 0.427 121.677 121.223 0.045 0.000 2.046 106 L HA -0.063 4.276 4.340 -0.000 0.000 0.208 106 L C 2.306 179.231 176.870 0.091 0.000 1.077 106 L CA 2.066 56.964 54.840 0.098 0.000 0.747 106 L CB -1.096 41.061 42.059 0.164 0.000 0.896 106 L HN 0.137 nan 8.230 nan 0.000 0.432 107 G N -1.399 107.481 108.800 0.133 0.000 2.509 107 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 107 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 107 G C 1.362 176.284 174.900 0.038 0.000 1.124 107 G CA 0.825 45.979 45.100 0.091 0.000 0.776 107 G HN 0.581 nan 8.290 nan 0.000 0.547 108 N N -0.481 118.250 118.700 0.052 0.000 2.415 108 N HA 0.003 4.743 4.740 -0.000 0.000 0.174 108 N C 2.342 177.873 175.510 0.035 0.000 1.048 108 N CA 0.665 53.751 53.050 0.058 0.000 0.895 108 N CB 0.310 38.843 38.487 0.076 0.000 1.036 108 N HN 0.259 nan 8.380 nan 0.000 0.449 109 V N -0.450 119.483 119.914 0.032 0.000 2.719 109 V HA -0.038 4.082 4.120 -0.000 0.000 0.252 109 V C 2.068 178.108 176.094 -0.089 0.000 1.065 109 V CA 0.852 63.151 62.300 -0.003 0.000 1.086 109 V CB -0.587 31.255 31.823 0.032 0.000 0.700 109 V HN 0.123 nan 8.190 nan 0.000 0.467 110 L N 0.604 121.756 121.223 -0.117 0.000 2.017 110 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 110 L C 2.511 179.246 176.870 -0.226 0.000 1.073 110 L CA 2.069 56.783 54.840 -0.210 0.000 0.745 110 L CB -0.680 41.181 42.059 -0.330 0.000 0.894 110 L HN 0.156 nan 8.230 nan 0.000 0.432 111 V N -1.175 118.657 119.914 -0.137 0.000 2.490 111 V HA -0.342 3.778 4.120 -0.000 0.000 0.250 111 V C 2.605 178.554 176.094 -0.240 0.000 1.061 111 V CA 1.794 64.025 62.300 -0.114 0.000 1.064 111 V CB -0.676 31.221 31.823 0.123 0.000 0.670 111 V HN 0.647 nan 8.190 nan 0.000 0.461 112 C N -0.960 118.252 119.300 -0.147 0.000 2.457 112 C HA -0.056 4.404 4.460 -0.000 0.000 0.278 112 C C 2.687 177.554 174.990 -0.205 0.000 1.309 112 C CA 0.686 59.623 59.018 -0.137 0.000 1.735 112 C CB -0.611 27.076 27.740 -0.088 0.000 1.992 112 C HN 0.448 nan 8.230 nan 0.000 0.493 113 V N 0.974 120.741 119.914 -0.245 0.000 2.427 113 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 113 V C 2.287 178.141 176.094 -0.401 0.000 1.051 113 V CA 1.589 63.731 62.300 -0.263 0.000 1.048 113 V CB -0.613 31.027 31.823 -0.305 0.000 0.666 113 V HN 0.544 nan 8.190 nan 0.000 0.456 114 L N 0.196 121.084 121.223 -0.559 0.000 2.083 114 L HA -0.149 4.190 4.340 -0.000 0.000 0.209 114 L C 2.718 179.158 176.870 -0.716 0.000 1.083 114 L CA 1.540 55.962 54.840 -0.697 0.000 0.752 114 L CB -0.747 40.789 42.059 -0.872 0.000 0.899 114 L HN 0.365 nan 8.230 nan 0.000 0.433 115 A N -1.228 121.099 122.820 -0.822 0.000 1.898 115 A HA -0.252 4.067 4.320 -0.000 0.000 0.216 115 A C 2.237 179.764 177.584 -0.095 0.000 1.181 115 A CA 1.392 53.179 52.037 -0.417 0.000 0.620 115 A CB -0.899 17.979 19.000 -0.204 0.000 0.819 115 A HN 0.461 nan 8.150 nan 0.000 0.442 116 H N -1.567 117.387 119.070 -0.193 0.000 2.353 116 H HA -0.158 4.398 4.556 0.000 0.000 0.300 116 H C 1.992 177.255 175.328 -0.108 0.000 1.090 116 H CA 1.880 57.870 56.048 -0.098 0.000 1.327 116 H CB -0.041 29.689 29.762 -0.052 0.000 1.383 116 H HN 0.702 nan 8.280 nan 0.000 0.508 117 H N -1.344 117.492 119.070 -0.391 0.000 2.372 117 H HA -0.076 4.480 4.556 -0.000 0.000 0.301 117 H C 1.557 176.574 175.328 -0.518 0.000 1.065 117 H CA 0.830 56.534 56.048 -0.574 0.000 1.364 117 H CB 0.197 29.449 29.762 -0.849 0.000 1.406 117 H HN 0.311 nan 8.280 nan 0.000 0.521 118 F N 0.397 120.341 119.950 -0.010 0.000 2.754 118 F HA 0.152 4.679 4.527 -0.000 0.000 0.297 118 F C 1.998 177.813 175.800 0.025 0.000 1.122 118 F CA 0.560 58.567 58.000 0.012 0.000 1.400 118 F CB -0.330 38.705 39.000 0.058 0.000 1.117 118 F HN 0.242 nan 8.300 nan 0.000 0.587 119 G N 0.976 109.856 108.800 0.133 0.000 2.665 119 G HA2 -0.502 3.457 3.960 -0.000 0.000 0.326 119 G HA3 -0.502 3.457 3.960 -0.000 0.000 0.326 119 G C 1.472 176.465 174.900 0.155 0.000 1.231 119 G CA 0.884 46.043 45.100 0.098 0.000 0.992 119 G HN 0.321 nan 8.290 nan 0.000 0.549 120 K N 0.979 121.449 120.400 0.116 0.000 2.148 120 K HA -0.021 4.299 4.320 -0.000 0.000 0.204 120 K C 2.489 179.164 176.600 0.124 0.000 1.050 120 K CA 1.772 58.121 56.287 0.104 0.000 0.942 120 K CB -0.224 32.315 32.500 0.065 0.000 0.724 120 K HN 0.675 nan 8.250 nan 0.000 0.446 121 E N -0.272 120.021 120.200 0.154 0.000 2.085 121 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 121 E C 0.141 176.845 176.600 0.174 0.000 0.994 121 E CA 0.624 57.102 56.400 0.130 0.000 0.801 121 E CB -0.096 29.666 29.700 0.103 0.000 0.743 121 E HN 0.169 nan 8.360 nan 0.000 0.453 122 F N 2.932 122.944 119.950 0.103 0.000 2.600 122 F HA 0.016 4.542 4.527 -0.000 0.000 0.345 122 F C 0.422 176.264 175.800 0.071 0.000 1.271 122 F CA -0.204 57.855 58.000 0.097 0.000 1.138 122 F CB -0.226 38.857 39.000 0.139 0.000 1.449 122 F HN -0.214 nan 8.300 nan 0.000 0.645 123 T N 2.997 117.510 114.554 -0.068 0.000 2.899 123 T HA 0.320 4.670 4.350 -0.000 0.000 0.284 123 T C -1.665 172.934 174.700 -0.169 0.000 1.004 123 T CA -1.859 60.198 62.100 -0.072 0.000 1.043 123 T CB 1.486 70.329 68.868 -0.041 0.000 1.013 123 T HN 0.171 nan 8.240 nan 0.000 0.518 124 P HA -0.057 nan 4.420 nan 0.000 0.216 124 P C -1.526 175.705 177.300 -0.114 0.000 1.154 124 P CA 1.395 64.440 63.100 -0.091 0.000 0.865 124 P CB -1.051 30.627 31.700 -0.037 0.000 0.789 125 P HA -0.031 nan 4.420 nan 0.000 0.222 125 P C 1.455 178.691 177.300 -0.107 0.000 1.153 125 P CA 0.773 63.824 63.100 -0.082 0.000 0.798 125 P CB -0.218 31.448 31.700 -0.056 0.000 0.796 126 V N -0.203 119.611 119.914 -0.166 0.000 2.453 126 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 126 V C 2.606 178.532 176.094 -0.280 0.000 1.048 126 V CA 1.658 63.856 62.300 -0.169 0.000 1.049 126 V CB -0.976 30.735 31.823 -0.186 0.000 0.672 126 V HN 0.184 nan 8.190 nan 0.000 0.457 127 Q N 0.096 119.569 119.800 -0.546 0.000 2.046 127 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 127 Q C 2.305 178.262 176.000 -0.072 0.000 0.975 127 Q CA 1.748 57.277 55.803 -0.457 0.000 0.836 127 Q CB -0.264 28.271 28.738 -0.339 0.000 0.896 127 Q HN 0.600 nan 8.270 nan 0.000 0.428 128 A N 0.571 123.346 122.820 -0.075 0.000 2.032 128 A HA -0.184 4.136 4.320 -0.000 0.000 0.221 128 A C 2.102 179.682 177.584 -0.007 0.000 1.165 128 A CA 1.891 53.914 52.037 -0.023 0.000 0.645 128 A CB -0.657 18.323 19.000 -0.034 0.000 0.807 128 A HN 0.554 nan 8.150 nan 0.000 0.453 129 A N -2.328 120.482 122.820 -0.017 0.000 1.911 129 A HA 0.174 4.494 4.320 -0.000 0.000 0.212 129 A C 1.973 179.539 177.584 -0.030 0.000 1.189 129 A CA 0.922 52.929 52.037 -0.050 0.000 0.639 129 A CB -0.589 18.350 19.000 -0.102 0.000 0.839 129 A HN 0.471 nan 8.150 nan 0.000 0.449 130 Y N 0.767 121.064 120.300 -0.004 0.000 2.403 130 Y HA -0.177 4.373 4.550 -0.000 0.000 0.291 130 Y C 2.699 178.642 175.900 0.071 0.000 1.143 130 Y CA 1.573 59.714 58.100 0.069 0.000 1.257 130 Y CB 0.120 38.706 38.460 0.210 0.000 0.984 130 Y HN 0.315 nan 8.280 nan 0.000 0.550 131 Q N 0.284 120.201 119.800 0.195 0.000 2.049 131 Q HA -0.151 4.189 4.340 -0.000 0.000 0.198 131 Q C 2.018 178.072 176.000 0.089 0.000 0.971 131 Q CA 1.311 57.197 55.803 0.138 0.000 0.833 131 Q CB -0.279 28.518 28.738 0.099 0.000 0.896 131 Q HN 0.469 nan 8.270 nan 0.000 0.434 132 K N 0.081 120.511 120.400 0.050 0.000 2.147 132 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 132 K C 2.187 178.798 176.600 0.019 0.000 1.049 132 K CA 1.120 57.422 56.287 0.024 0.000 0.936 132 K CB -0.049 32.448 32.500 -0.005 0.000 0.722 132 K HN -0.024 nan 8.250 nan 0.000 0.446 133 V N 1.242 121.163 119.914 0.011 0.000 2.229 133 V HA -0.221 3.899 4.120 -0.000 0.000 0.243 133 V C 2.355 178.492 176.094 0.071 0.000 1.042 133 V CA 1.895 64.197 62.300 0.004 0.000 1.000 133 V CB -0.607 31.172 31.823 -0.074 0.000 0.637 133 V HN 0.250 nan 8.190 nan 0.000 0.446 134 V N -0.486 119.508 119.914 0.135 0.000 2.688 134 V HA -0.151 3.969 4.120 -0.000 0.000 0.256 134 V C 2.311 178.476 176.094 0.119 0.000 1.084 134 V CA 2.008 64.422 62.300 0.190 0.000 1.103 134 V CB -1.318 30.613 31.823 0.180 0.000 0.688 134 V HN 0.402 nan 8.190 nan 0.000 0.480 135 A N 1.122 123.989 122.820 0.078 0.000 1.930 135 A HA 0.233 4.553 4.320 -0.000 0.000 0.215 135 A C 2.358 179.952 177.584 0.018 0.000 1.176 135 A CA 1.357 53.426 52.037 0.053 0.000 0.632 135 A CB -1.253 17.777 19.000 0.051 0.000 0.819 135 A HN 0.667 nan 8.150 nan 0.000 0.445 136 G N -0.511 108.295 108.800 0.010 0.000 2.422 136 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.218 136 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.218 136 G C 1.439 176.290 174.900 -0.082 0.000 1.140 136 G CA 1.185 46.280 45.100 -0.008 0.000 0.775 136 G HN 0.282 nan 8.290 nan 0.000 0.545 137 V N 1.372 121.191 119.914 -0.159 0.000 2.358 137 V HA -0.089 4.031 4.120 -0.000 0.000 0.246 137 V C 3.271 179.057 176.094 -0.513 0.000 1.047 137 V CA 1.939 63.928 62.300 -0.519 0.000 1.035 137 V CB -0.670 30.864 31.823 -0.481 0.000 0.658 137 V HN 0.458 nan 8.190 nan 0.000 0.452 138 A N 0.408 123.095 122.820 -0.220 0.000 1.873 138 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 138 A C 1.993 179.562 177.584 -0.024 0.000 1.186 138 A CA 1.968 53.949 52.037 -0.094 0.000 0.616 138 A CB -0.689 18.355 19.000 0.074 0.000 0.823 138 A HN 0.558 nan 8.150 nan 0.000 0.442 139 N N 0.126 118.816 118.700 -0.017 0.000 2.453 139 N HA 0.004 4.744 4.740 -0.000 0.000 0.183 139 N C 1.472 176.998 175.510 0.025 0.000 1.041 139 N CA 1.248 54.300 53.050 0.003 0.000 0.900 139 N CB -0.271 38.211 38.487 -0.008 0.000 0.961 139 N HN 0.506 nan 8.380 nan 0.000 0.443 140 A N -0.426 122.380 122.820 -0.022 0.000 1.997 140 A HA 0.141 4.461 4.320 -0.000 0.000 0.212 140 A C 1.794 179.365 177.584 -0.022 0.000 1.178 140 A CA 0.197 52.256 52.037 0.036 0.000 0.698 140 A CB -0.079 18.932 19.000 0.019 0.000 0.842 140 A HN 0.139 nan 8.150 nan 0.000 0.458 141 L N -0.681 120.394 121.223 -0.247 0.000 2.395 141 L HA 0.121 4.461 4.340 -0.000 0.000 0.218 141 L C 2.012 178.826 176.870 -0.094 0.000 1.130 141 L CA 1.655 56.246 54.840 -0.415 0.000 0.826 141 L CB -0.572 40.831 42.059 -1.093 0.000 0.941 141 L HN 0.412 nan 8.230 nan 0.000 0.451 142 A N -2.939 119.986 122.820 0.175 0.000 2.465 142 A HA -0.007 4.313 4.320 -0.000 0.000 0.255 142 A C 1.634 179.398 177.584 0.300 0.000 1.274 142 A CA -0.173 52.107 52.037 0.406 0.000 0.920 142 A CB -0.586 18.680 19.000 0.442 0.000 1.033 142 A HN 0.439 nan 8.150 nan 0.000 0.516 143 H N 0.086 119.229 119.070 0.122 0.000 2.457 143 H HA 0.039 4.595 4.556 -0.000 0.000 0.294 143 H C 0.535 175.953 175.328 0.150 0.000 1.064 143 H CA 1.241 57.340 56.048 0.085 0.000 1.330 143 H CB 0.353 30.135 29.762 0.032 0.000 1.395 143 H HN 0.077 nan 8.280 nan 0.000 0.541 144 K N -0.161 120.418 120.400 0.299 0.000 3.041 144 K HA 0.099 4.419 4.320 -0.000 0.000 0.243 144 K C -0.680 176.072 176.600 0.253 0.000 1.167 144 K CA 0.171 56.593 56.287 0.225 0.000 1.235 144 K CB -0.261 32.318 32.500 0.132 0.000 1.205 144 K HN 0.563 nan 8.250 nan 0.000 0.448 145 Y N -2.296 118.114 120.300 0.182 0.000 2.508 145 Y HA -0.015 4.535 4.550 -0.000 0.000 0.292 145 Y C 0.732 176.708 175.900 0.127 0.000 1.038 145 Y CA -0.492 57.699 58.100 0.151 0.000 0.969 145 Y CB 0.561 39.119 38.460 0.163 0.000 1.388 145 Y HN 0.288 nan 8.280 nan 0.000 0.570 146 H N 0.000 119.181 119.070 0.184 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.072 56.048 0.040 0.000 1.023 146 H CB 0.000 29.754 29.762 -0.014 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496