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 2xpx_1_A DATA FIRST_RESID 3 DATA SEQUENCE YSTREILLAL CIRDSRVHGN GTLHPVLELA ARETPLRLSP EDTVVLRYHV DATA SEQUENCE LLEEIIERNS ETFTETWNRF ITHTEHVDLD FNSVFLEIFH RXXPSLGRAL DATA SEQUENCE AWMAWCMHAC RTLCCNQSTP YYVVDLSVRG MLEASEGLDG WIHQQGGWST DATA SEQUENCE LIEDN 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 176.002 175.900 0.169 0.000 1.272 3 Y CA 0.000 58.166 58.100 0.110 0.000 1.940 3 Y CB 0.000 38.535 38.460 0.126 0.000 1.050 4 S N -0.033 115.799 115.700 0.221 0.000 2.614 4 S HA 0.179 4.652 4.470 0.005 0.000 0.265 4 S C 0.918 175.662 174.600 0.240 0.000 1.303 4 S CA 0.142 58.475 58.200 0.221 0.000 1.000 4 S CB 1.441 64.712 63.200 0.119 0.000 0.935 4 S HN 0.694 nan 8.310 nan 0.000 0.551 5 T N 1.233 115.980 114.554 0.322 0.000 2.720 5 T HA -0.168 4.185 4.350 0.005 0.000 0.268 5 T C 1.903 176.610 174.700 0.011 0.000 1.037 5 T CA 1.681 63.915 62.100 0.223 0.000 1.144 5 T CB -0.453 68.662 68.868 0.411 0.000 0.864 5 T HN 0.733 nan 8.240 nan 0.000 0.444 6 R N 1.243 121.772 120.500 0.048 0.000 2.083 6 R HA -0.139 4.203 4.340 0.005 0.000 0.237 6 R C 2.199 178.483 176.300 -0.026 0.000 1.137 6 R CA 1.795 57.897 56.100 0.002 0.000 0.951 6 R CB -0.213 30.092 30.300 0.009 0.000 0.851 6 R HN 0.485 nan 8.270 nan 0.000 0.434 7 E N 0.293 120.499 120.200 0.009 0.000 2.077 7 E HA -0.209 4.144 4.350 0.005 0.000 0.193 7 E C 2.030 178.607 176.600 -0.038 0.000 0.989 7 E CA 1.510 57.925 56.400 0.025 0.000 0.800 7 E CB -0.162 29.610 29.700 0.120 0.000 0.746 7 E HN 0.416 nan 8.360 nan 0.000 0.452 8 I N 0.446 120.934 120.570 -0.136 0.000 2.286 8 I HA -0.214 3.959 4.170 0.005 0.000 0.245 8 I C 2.167 178.102 176.117 -0.303 0.000 1.104 8 I CA 0.561 61.678 61.300 -0.306 0.000 1.397 8 I CB 0.113 37.728 38.000 -0.641 0.000 1.072 8 I HN 0.090 nan 8.210 nan 0.000 0.417 9 L N 0.363 121.417 121.223 -0.282 0.000 2.017 9 L HA -0.192 4.151 4.340 0.005 0.000 0.208 9 L C 2.184 178.960 176.870 -0.157 0.000 1.073 9 L CA 1.896 56.605 54.840 -0.218 0.000 0.745 9 L CB -0.957 41.007 42.059 -0.159 0.000 0.894 9 L HN 0.370 nan 8.230 nan 0.000 0.432 10 L N -0.107 121.043 121.223 -0.122 0.000 2.046 10 L HA -0.059 4.284 4.340 0.005 0.000 0.208 10 L C 2.486 179.305 176.870 -0.084 0.000 1.077 10 L CA 2.106 56.888 54.840 -0.097 0.000 0.747 10 L CB -1.221 40.798 42.059 -0.066 0.000 0.896 10 L HN 0.273 nan 8.230 nan 0.000 0.432 11 A N -0.605 122.167 122.820 -0.079 0.000 1.933 11 A HA -0.167 4.156 4.320 0.005 0.000 0.218 11 A C 2.291 179.832 177.584 -0.072 0.000 1.175 11 A CA 1.969 53.966 52.037 -0.067 0.000 0.628 11 A CB -0.857 18.105 19.000 -0.063 0.000 0.814 11 A HN 0.519 nan 8.150 nan 0.000 0.444 12 L N -0.993 120.180 121.223 -0.082 0.000 2.056 12 L HA -0.229 4.114 4.340 0.005 0.000 0.207 12 L C 2.718 179.576 176.870 -0.020 0.000 1.078 12 L CA 1.284 56.109 54.840 -0.025 0.000 0.749 12 L CB -0.560 41.474 42.059 -0.042 0.000 0.901 12 L HN 0.494 nan 8.230 nan 0.000 0.433 13 C N -0.161 119.094 119.300 -0.075 0.000 2.429 13 C HA -0.152 4.311 4.460 0.005 0.000 0.277 13 C C 2.689 177.635 174.990 -0.073 0.000 1.262 13 C CA 0.429 59.390 59.018 -0.094 0.000 1.733 13 C CB -0.665 26.988 27.740 -0.145 0.000 2.010 13 C HN 0.419 nan 8.230 nan 0.000 0.483 14 I N 0.925 121.455 120.570 -0.067 0.000 2.142 14 I HA -0.233 3.939 4.170 0.005 0.000 0.240 14 I C 2.779 178.858 176.117 -0.063 0.000 1.078 14 I CA 1.856 63.124 61.300 -0.054 0.000 1.343 14 I CB -0.503 37.471 38.000 -0.043 0.000 1.046 14 I HN 0.267 nan 8.210 nan 0.000 0.405 15 R N 1.283 121.730 120.500 -0.087 0.000 2.096 15 R HA -0.269 4.074 4.340 0.005 0.000 0.240 15 R C 1.899 178.084 176.300 -0.192 0.000 1.139 15 R CA 2.399 58.409 56.100 -0.151 0.000 0.952 15 R CB -0.662 29.520 30.300 -0.198 0.000 0.854 15 R HN 0.328 nan 8.270 nan 0.000 0.436 16 D N -0.680 119.642 120.400 -0.129 0.000 2.123 16 D HA -0.110 4.533 4.640 0.005 0.000 0.196 16 D C 1.677 178.032 176.300 0.091 0.000 0.992 16 D CA 1.714 55.745 54.000 0.051 0.000 0.833 16 D CB -0.108 40.791 40.800 0.165 0.000 0.954 16 D HN 0.263 nan 8.370 nan 0.000 0.455 17 S N -0.481 115.225 115.700 0.009 0.000 2.383 17 S HA -0.131 4.342 4.470 0.005 0.000 0.229 17 S C 1.870 176.479 174.600 0.015 0.000 1.030 17 S CA 0.718 58.927 58.200 0.015 0.000 1.002 17 S CB -0.118 63.077 63.200 -0.008 0.000 0.829 17 S HN 0.247 nan 8.310 nan 0.000 0.467 18 R N 0.842 121.329 120.500 -0.021 0.000 2.120 18 R HA 0.063 4.406 4.340 0.005 0.000 0.234 18 R C 2.118 178.391 176.300 -0.045 0.000 1.123 18 R CA 0.710 56.789 56.100 -0.036 0.000 0.975 18 R CB -1.393 28.874 30.300 -0.056 0.000 0.866 18 R HN 0.363 nan 8.270 nan 0.000 0.446 19 V N -0.203 119.680 119.914 -0.053 0.000 2.591 19 V HA -0.142 3.981 4.120 0.005 0.000 0.249 19 V C 1.320 177.300 176.094 -0.190 0.000 1.053 19 V CA 1.631 63.858 62.300 -0.120 0.000 1.068 19 V CB -0.440 31.301 31.823 -0.137 0.000 0.689 19 V HN 0.302 nan 8.190 nan 0.000 0.462 20 H N -1.071 117.989 119.070 -0.017 0.000 2.750 20 H HA 0.410 4.969 4.556 0.005 0.000 0.263 20 H C 1.257 176.575 175.328 -0.016 0.000 0.964 20 H CA 0.481 56.523 56.048 -0.010 0.000 1.205 20 H CB 0.392 30.147 29.762 -0.012 0.000 1.454 20 H HN 0.473 nan 8.280 nan 0.000 0.503 21 G N -0.116 108.731 108.800 0.078 0.000 2.702 21 G HA2 0.026 3.988 3.960 0.005 0.000 0.254 21 G HA3 0.026 3.988 3.960 0.005 0.000 0.254 21 G C 0.406 175.319 174.900 0.021 0.000 1.380 21 G CA -0.412 44.717 45.100 0.048 0.000 1.042 21 G HN 0.531 nan 8.290 nan 0.000 0.557 22 N N -1.763 116.946 118.700 0.016 0.000 2.270 22 N HA 0.321 5.064 4.740 0.005 0.000 0.198 22 N C 1.255 176.764 175.510 -0.001 0.000 1.117 22 N CA 0.536 53.590 53.050 0.007 0.000 0.845 22 N CB 0.571 39.063 38.487 0.008 0.000 0.980 22 N HN 1.016 nan 8.380 nan 0.000 0.486 23 G N -0.326 108.472 108.800 -0.003 0.000 2.194 23 G HA2 -0.238 3.725 3.960 0.005 0.000 0.236 23 G HA3 -0.238 3.725 3.960 0.005 0.000 0.236 23 G C -0.080 174.814 174.900 -0.009 0.000 0.987 23 G CA 0.320 45.415 45.100 -0.008 0.000 0.635 23 G HN 0.389 nan 8.290 nan 0.000 0.520 24 T N 1.860 116.409 114.554 -0.008 0.000 2.772 24 T HA 0.576 4.929 4.350 0.005 0.000 0.288 24 T C -0.004 174.692 174.700 -0.007 0.000 0.994 24 T CA -0.472 61.620 62.100 -0.014 0.000 0.951 24 T CB 2.114 70.966 68.868 -0.026 0.000 0.933 24 T HN 0.442 nan 8.240 nan 0.000 0.447 25 L N 4.107 125.328 121.223 -0.004 0.000 2.499 25 L HA 0.163 4.506 4.340 0.005 0.000 0.273 25 L C 0.576 177.458 176.870 0.021 0.000 1.195 25 L CA 0.106 54.955 54.840 0.015 0.000 0.882 25 L CB -0.148 41.917 42.059 0.010 0.000 1.133 25 L HN 0.659 nan 8.230 nan 0.000 0.483 26 H N 6.488 125.551 119.070 -0.010 0.000 3.064 26 H HA 0.022 4.581 4.556 0.004 0.000 0.329 26 H C -1.657 173.689 175.328 0.029 0.000 1.020 26 H CA -0.247 55.804 56.048 0.006 0.000 1.402 26 H CB 0.783 30.533 29.762 -0.020 0.000 1.379 26 H HN 0.528 nan 8.280 nan 0.000 0.594 27 P HA -0.207 nan 4.420 nan 0.000 0.218 27 P C 1.315 178.764 177.300 0.249 0.000 1.146 27 P CA 0.895 64.046 63.100 0.085 0.000 0.813 27 P CB 0.226 31.971 31.700 0.074 0.000 0.778 28 V N -0.728 119.473 119.914 0.479 0.000 2.427 28 V HA -0.200 3.923 4.120 0.005 0.000 0.248 28 V C 2.367 178.509 176.094 0.080 0.000 1.051 28 V CA 1.528 63.950 62.300 0.203 0.000 1.048 28 V CB -1.049 30.757 31.823 -0.029 0.000 0.666 28 V HN 0.096 nan 8.190 nan 0.000 0.456 29 L N -0.572 120.702 121.223 0.086 0.000 2.093 29 L HA -0.105 4.238 4.340 0.005 0.000 0.208 29 L C 2.719 179.606 176.870 0.027 0.000 1.085 29 L CA 1.223 56.076 54.840 0.022 0.000 0.755 29 L CB -0.659 41.408 42.059 0.015 0.000 0.904 29 L HN 0.352 nan 8.230 nan 0.000 0.435 30 E N 0.257 120.486 120.200 0.049 0.000 2.058 30 E HA -0.256 4.097 4.350 0.005 0.000 0.194 30 E C 2.153 178.775 176.600 0.036 0.000 0.997 30 E CA 1.198 57.619 56.400 0.035 0.000 0.801 30 E CB -0.410 29.310 29.700 0.034 0.000 0.746 30 E HN 0.275 nan 8.360 nan 0.000 0.450 31 L N 1.204 122.462 121.223 0.058 0.000 2.012 31 L HA -0.121 4.221 4.340 0.005 0.000 0.210 31 L C 2.275 179.163 176.870 0.030 0.000 1.073 31 L CA 2.271 57.144 54.840 0.055 0.000 0.748 31 L CB -0.850 41.264 42.059 0.092 0.000 0.891 31 L HN 0.052 nan 8.230 nan 0.000 0.431 32 A N -0.650 122.179 122.820 0.015 0.000 1.933 32 A HA -0.046 4.277 4.320 0.005 0.000 0.218 32 A C 2.446 180.028 177.584 -0.004 0.000 1.175 32 A CA 1.677 53.710 52.037 -0.006 0.000 0.628 32 A CB -1.111 17.869 19.000 -0.034 0.000 0.814 32 A HN 0.603 nan 8.150 nan 0.000 0.444 33 A N -0.052 122.768 122.820 -0.000 0.000 1.883 33 A HA -0.201 4.122 4.320 0.005 0.000 0.217 33 A C 2.254 179.842 177.584 0.007 0.000 1.186 33 A CA 1.864 53.902 52.037 0.002 0.000 0.624 33 A CB -0.514 18.488 19.000 0.003 0.000 0.822 33 A HN 0.558 nan 8.150 nan 0.000 0.444 34 R N -0.590 119.917 120.500 0.011 0.000 2.096 34 R HA -0.122 4.221 4.340 0.005 0.000 0.235 34 R C 1.627 177.933 176.300 0.010 0.000 1.127 34 R CA 1.589 57.696 56.100 0.012 0.000 0.968 34 R CB -0.112 30.197 30.300 0.016 0.000 0.861 34 R HN 0.463 nan 8.270 nan 0.000 0.440 35 E N -0.637 119.569 120.200 0.011 0.000 2.371 35 E HA -0.040 4.313 4.350 0.005 0.000 0.194 35 E C 1.644 178.247 176.600 0.004 0.000 1.012 35 E CA 0.886 57.291 56.400 0.009 0.000 0.860 35 E CB 0.246 29.953 29.700 0.013 0.000 0.811 35 E HN 0.318 nan 8.360 nan 0.000 0.502 36 T N 0.729 115.284 114.554 0.002 0.000 2.942 36 T HA -0.007 4.346 4.350 0.005 0.000 0.265 36 T C -1.774 172.926 174.700 0.001 0.000 1.062 36 T CA 0.042 62.142 62.100 -0.000 0.000 1.139 36 T CB -0.830 68.036 68.868 -0.003 0.000 0.883 36 T HN 0.041 nan 8.240 nan 0.000 0.468 37 P HA -0.143 nan 4.420 nan 0.000 0.021 37 P C -0.733 176.570 177.300 0.006 0.000 0.603 37 P CA 0.035 63.136 63.100 0.002 0.000 1.036 37 P CB -0.817 30.881 31.700 -0.003 0.000 1.899 38 L N 2.886 124.115 121.223 0.011 0.000 2.562 38 L HA -0.006 4.337 4.340 0.005 0.000 0.271 38 L C 1.601 178.490 176.870 0.032 0.000 1.167 38 L CA 0.779 55.633 54.840 0.023 0.000 0.917 38 L CB 0.096 42.166 42.059 0.019 0.000 1.187 38 L HN 0.162 nan 8.230 nan 0.000 0.482 39 R N 3.694 124.219 120.500 0.042 0.000 2.265 39 R HA 0.197 4.540 4.340 0.005 0.000 0.194 39 R C -0.236 176.137 176.300 0.121 0.000 0.931 39 R CA -0.425 55.697 56.100 0.038 0.000 1.032 39 R CB 0.026 30.306 30.300 -0.033 0.000 0.980 39 R HN 0.441 nan 8.270 nan 0.000 0.497 40 L N 1.394 122.754 121.223 0.228 0.000 2.290 40 L HA 0.237 4.580 4.340 0.005 0.000 0.284 40 L C -0.033 176.917 176.870 0.133 0.000 1.078 40 L CA -0.174 54.889 54.840 0.371 0.000 0.815 40 L CB 1.627 43.976 42.059 0.483 0.000 1.162 40 L HN -0.122 nan 8.230 nan 0.000 0.435 41 S N 5.759 121.516 115.700 0.095 0.000 2.549 41 S HA 0.315 4.788 4.470 0.005 0.000 0.279 41 S C -1.672 172.925 174.600 -0.006 0.000 1.321 41 S CA -0.884 57.336 58.200 0.034 0.000 1.054 41 S CB 0.767 63.985 63.200 0.030 0.000 0.899 41 S HN 0.648 nan 8.310 nan 0.000 0.497 42 P HA 0.026 nan 4.420 nan 0.000 0.230 42 P C 0.355 177.626 177.300 -0.048 0.000 1.158 42 P CA 0.814 63.888 63.100 -0.043 0.000 0.769 42 P CB 0.116 31.787 31.700 -0.049 0.000 0.807 43 E N -0.980 119.201 120.200 -0.031 0.000 2.474 43 E HA 0.008 4.360 4.350 0.005 0.000 0.195 43 E C 0.341 176.930 176.600 -0.017 0.000 1.039 43 E CA -0.142 56.242 56.400 -0.028 0.000 0.881 43 E CB -0.034 29.653 29.700 -0.022 0.000 0.970 43 E HN 0.330 nan 8.360 nan 0.000 0.486 44 D N 1.601 121.989 120.400 -0.020 0.000 2.455 44 D HA -0.057 4.585 4.640 0.005 0.000 0.241 44 D C 1.338 177.625 176.300 -0.021 0.000 1.138 44 D CA 0.426 54.413 54.000 -0.021 0.000 0.877 44 D CB 1.391 42.156 40.800 -0.057 0.000 1.187 44 D HN 0.074 nan 8.370 nan 0.000 0.451 45 T N 0.378 114.928 114.554 -0.008 0.000 2.803 45 T HA -0.186 4.167 4.350 0.005 0.000 0.269 45 T C 1.944 176.650 174.700 0.010 0.000 1.052 45 T CA 1.068 63.169 62.100 0.002 0.000 1.136 45 T CB -0.342 68.530 68.868 0.007 0.000 0.864 45 T HN 0.294 nan 8.240 nan 0.000 0.467 46 V N 1.083 121.001 119.914 0.006 0.000 2.490 46 V HA -0.100 4.023 4.120 0.005 0.000 0.250 46 V C 2.552 178.736 176.094 0.150 0.000 1.061 46 V CA 1.523 63.863 62.300 0.067 0.000 1.064 46 V CB -0.484 31.366 31.823 0.045 0.000 0.670 46 V HN 0.498 nan 8.190 nan 0.000 0.461 47 V N 0.095 120.034 119.914 0.041 0.000 2.379 47 V HA -0.182 3.941 4.120 0.005 0.000 0.245 47 V C 2.373 178.527 176.094 0.100 0.000 1.044 47 V CA 2.097 64.428 62.300 0.052 0.000 1.036 47 V CB -0.536 31.265 31.823 -0.037 0.000 0.664 47 V HN 0.498 nan 8.190 nan 0.000 0.453 48 L N -0.418 120.838 121.223 0.056 0.000 2.083 48 L HA -0.161 4.181 4.340 0.005 0.000 0.209 48 L C 2.766 179.694 176.870 0.096 0.000 1.083 48 L CA 1.636 56.517 54.840 0.068 0.000 0.752 48 L CB -0.638 41.436 42.059 0.024 0.000 0.899 48 L HN 0.241 nan 8.230 nan 0.000 0.433 49 R N -1.012 119.516 120.500 0.048 0.000 2.066 49 R HA -0.135 4.208 4.340 0.005 0.000 0.232 49 R C 2.293 178.556 176.300 -0.062 0.000 1.131 49 R CA 1.431 57.514 56.100 -0.028 0.000 0.955 49 R CB -0.490 29.751 30.300 -0.099 0.000 0.851 49 R HN 0.229 nan 8.270 nan 0.000 0.432 50 Y N -0.472 119.861 120.300 0.055 0.000 2.224 50 Y HA -0.263 4.290 4.550 0.004 0.000 0.289 50 Y C 2.524 178.454 175.900 0.051 0.000 1.146 50 Y CA 1.859 59.991 58.100 0.053 0.000 1.182 50 Y CB -0.322 38.144 38.460 0.010 0.000 0.983 50 Y HN 0.229 nan 8.280 nan 0.000 0.524 51 H N -0.469 118.679 119.070 0.130 0.000 2.352 51 H HA -0.167 4.392 4.556 0.005 0.000 0.299 51 H C 2.105 177.472 175.328 0.066 0.000 1.097 51 H CA 2.070 58.165 56.048 0.079 0.000 1.311 51 H CB -0.386 29.404 29.762 0.048 0.000 1.377 51 H HN 0.077 nan 8.280 nan 0.000 0.504 52 V N 0.229 120.176 119.914 0.055 0.000 2.282 52 V HA -0.276 3.847 4.120 0.005 0.000 0.249 52 V C 2.506 178.579 176.094 -0.035 0.000 1.057 52 V CA 1.732 64.029 62.300 -0.005 0.000 1.032 52 V CB -0.741 31.095 31.823 0.021 0.000 0.645 52 V HN 0.329 nan 8.190 nan 0.000 0.447 53 L N -0.881 120.337 121.223 -0.009 0.000 2.046 53 L HA -0.099 4.244 4.340 0.005 0.000 0.208 53 L C 2.215 179.106 176.870 0.036 0.000 1.077 53 L CA 1.721 56.571 54.840 0.017 0.000 0.747 53 L CB -0.855 41.228 42.059 0.041 0.000 0.896 53 L HN 0.247 nan 8.230 nan 0.000 0.432 54 L N -1.254 119.990 121.223 0.034 0.000 2.109 54 L HA -0.173 4.170 4.340 0.005 0.000 0.207 54 L C 2.482 179.333 176.870 -0.032 0.000 1.086 54 L CA 0.954 55.818 54.840 0.040 0.000 0.760 54 L CB -0.457 41.623 42.059 0.036 0.000 0.910 54 L HN 0.253 nan 8.230 nan 0.000 0.437 55 E N 1.055 121.162 120.200 -0.154 0.000 2.085 55 E HA -0.248 4.104 4.350 0.005 0.000 0.194 55 E C 1.910 178.475 176.600 -0.058 0.000 0.994 55 E CA 1.613 57.935 56.400 -0.129 0.000 0.801 55 E CB -0.007 29.579 29.700 -0.191 0.000 0.743 55 E HN 0.431 nan 8.360 nan 0.000 0.453 56 E N -0.113 120.060 120.200 -0.045 0.000 2.085 56 E HA -0.186 4.167 4.350 0.005 0.000 0.194 56 E C 2.287 178.853 176.600 -0.056 0.000 0.994 56 E CA 1.410 57.788 56.400 -0.037 0.000 0.801 56 E CB -0.256 29.432 29.700 -0.021 0.000 0.743 56 E HN 0.371 nan 8.360 nan 0.000 0.453 57 I N 1.016 121.562 120.570 -0.040 0.000 2.179 57 I HA -0.285 3.887 4.170 0.005 0.000 0.242 57 I C 2.401 178.367 176.117 -0.252 0.000 1.088 57 I CA 1.073 62.325 61.300 -0.080 0.000 1.357 57 I CB -0.226 37.800 38.000 0.043 0.000 1.051 57 I HN 0.091 nan 8.210 nan 0.000 0.409 58 I N 0.574 121.044 120.570 -0.167 0.000 2.118 58 I HA -0.344 3.829 4.170 0.005 0.000 0.241 58 I C 2.506 178.471 176.117 -0.253 0.000 1.070 58 I CA 1.717 62.870 61.300 -0.245 0.000 1.327 58 I CB -0.466 37.556 38.000 0.038 0.000 1.034 58 I HN 0.282 nan 8.210 nan 0.000 0.405 59 E N 0.377 120.498 120.200 -0.131 0.000 2.110 59 E HA -0.230 4.123 4.350 0.005 0.000 0.193 59 E C 2.319 178.843 176.600 -0.126 0.000 0.988 59 E CA 1.069 57.414 56.400 -0.091 0.000 0.804 59 E CB -0.103 29.569 29.700 -0.047 0.000 0.745 59 E HN 0.461 nan 8.360 nan 0.000 0.458 60 R N 0.307 120.713 120.500 -0.157 0.000 2.189 60 R HA -0.007 4.336 4.340 0.005 0.000 0.218 60 R C 0.604 176.780 176.300 -0.207 0.000 1.074 60 R CA 0.902 56.914 56.100 -0.147 0.000 0.991 60 R CB 0.037 30.268 30.300 -0.116 0.000 0.883 60 R HN 0.080 nan 8.270 nan 0.000 0.457 61 N N -0.698 117.779 118.700 -0.371 0.000 2.338 61 N HA 0.035 4.777 4.740 0.005 0.000 0.251 61 N C 0.498 175.742 175.510 -0.443 0.000 1.199 61 N CA -0.143 52.623 53.050 -0.474 0.000 0.879 61 N CB 1.190 39.180 38.487 -0.829 0.000 1.159 61 N HN -0.055 nan 8.380 nan 0.000 0.514 62 S N 0.969 116.513 115.700 -0.260 0.000 2.353 62 S HA -0.225 4.247 4.470 0.005 0.000 0.222 62 S C 1.937 176.508 174.600 -0.047 0.000 1.035 62 S CA 1.555 59.663 58.200 -0.153 0.000 1.025 62 S CB -0.027 63.133 63.200 -0.066 0.000 0.902 62 S HN 0.372 nan 8.310 nan 0.000 0.440 63 E N 0.539 120.729 120.200 -0.018 0.000 2.051 63 E HA -0.079 4.274 4.350 0.005 0.000 0.192 63 E C 2.095 178.746 176.600 0.085 0.000 0.991 63 E CA 2.130 58.554 56.400 0.039 0.000 0.799 63 E CB -0.959 28.757 29.700 0.027 0.000 0.748 63 E HN 0.559 nan 8.360 nan 0.000 0.449 64 T N 0.458 115.056 114.554 0.073 0.000 2.788 64 T HA -0.096 4.257 4.350 0.005 0.000 0.268 64 T C 1.335 176.242 174.700 0.345 0.000 1.044 64 T CA 1.099 63.293 62.100 0.156 0.000 1.139 64 T CB -0.385 68.551 68.868 0.113 0.000 0.867 64 T HN 0.102 nan 8.240 nan 0.000 0.454 65 F N 2.092 122.053 119.950 0.018 0.000 2.134 65 F HA -0.092 4.438 4.527 0.004 0.000 0.299 65 F C 2.786 178.607 175.800 0.035 0.000 1.097 65 F CA 0.755 58.743 58.000 -0.020 0.000 1.264 65 F CB -1.606 37.105 39.000 -0.482 0.000 1.001 65 F HN 0.141 nan 8.300 nan 0.000 0.479 66 T N -0.420 114.269 114.554 0.226 0.000 2.708 66 T HA -0.180 4.172 4.350 0.005 0.000 0.266 66 T C 1.837 176.725 174.700 0.312 0.000 1.037 66 T CA 1.658 63.953 62.100 0.326 0.000 1.146 66 T CB -0.309 68.701 68.868 0.236 0.000 0.865 66 T HN 0.311 nan 8.240 nan 0.000 0.435 67 E N 0.884 121.225 120.200 0.236 0.000 2.051 67 E HA -0.128 4.225 4.350 0.005 0.000 0.192 67 E C 2.703 179.436 176.600 0.222 0.000 0.991 67 E CA 1.677 58.190 56.400 0.187 0.000 0.799 67 E CB -0.376 29.402 29.700 0.131 0.000 0.748 67 E HN 0.656 nan 8.360 nan 0.000 0.449 68 T N -0.474 114.259 114.554 0.298 0.000 2.746 68 T HA -0.223 4.130 4.350 0.005 0.000 0.267 68 T C 1.681 176.683 174.700 0.503 0.000 1.039 68 T CA 0.922 63.227 62.100 0.341 0.000 1.142 68 T CB -0.729 68.330 68.868 0.319 0.000 0.866 68 T HN 0.422 nan 8.240 nan 0.000 0.444 69 W N 2.781 124.327 121.300 0.410 0.000 2.354 69 W HA -0.221 4.443 4.660 0.006 0.000 0.315 69 W C 1.733 178.396 176.519 0.241 0.000 1.206 69 W CA 1.476 58.958 57.345 0.230 0.000 1.290 69 W CB -0.514 28.936 29.460 -0.018 0.000 1.152 69 W HN 0.228 nan 8.180 nan 0.000 0.489 70 N N 0.645 119.356 118.700 0.019 0.000 2.061 70 N HA -0.261 4.482 4.740 0.005 0.000 0.193 70 N C 1.820 177.305 175.510 -0.042 0.000 1.030 70 N CA 2.944 55.954 53.050 -0.065 0.000 0.856 70 N CB -0.880 37.653 38.487 0.076 0.000 1.023 70 N HN 0.408 nan 8.380 nan 0.000 0.424 71 R N -0.325 120.205 120.500 0.049 0.000 2.092 71 R HA -0.036 4.307 4.340 0.005 0.000 0.231 71 R C 2.085 178.411 176.300 0.044 0.000 1.119 71 R CA 1.006 57.140 56.100 0.056 0.000 0.970 71 R CB -1.086 29.178 30.300 -0.059 0.000 0.864 71 R HN 0.201 nan 8.270 nan 0.000 0.440 72 F N 1.392 121.266 119.950 -0.126 0.000 2.065 72 F HA -0.198 4.332 4.527 0.005 0.000 0.298 72 F C 1.983 177.617 175.800 -0.277 0.000 1.112 72 F CA 1.673 59.575 58.000 -0.163 0.000 1.212 72 F CB -0.235 38.707 39.000 -0.096 0.000 0.975 72 F HN 0.078 nan 8.300 nan 0.000 0.476 73 I N 0.344 120.680 120.570 -0.390 0.000 2.617 73 I HA -0.144 4.029 4.170 0.005 0.000 0.256 73 I C 2.364 178.303 176.117 -0.296 0.000 1.167 73 I CA 1.851 62.851 61.300 -0.500 0.000 1.469 73 I CB -0.711 36.763 38.000 -0.876 0.000 1.098 73 I HN 0.404 nan 8.210 nan 0.000 0.436 74 T N -3.722 110.720 114.554 -0.186 0.000 3.067 74 T HA -0.010 4.343 4.350 0.005 0.000 0.261 74 T C 1.632 176.202 174.700 -0.215 0.000 1.110 74 T CA 0.909 62.921 62.100 -0.146 0.000 1.113 74 T CB -0.501 68.312 68.868 -0.091 0.000 0.917 74 T HN 0.436 nan 8.240 nan 0.000 0.499 75 H N 0.087 119.033 119.070 -0.208 0.000 2.740 75 H HA 0.248 4.807 4.556 0.005 0.000 0.265 75 H C 0.698 175.895 175.328 -0.218 0.000 0.978 75 H CA 0.061 56.004 56.048 -0.176 0.000 1.198 75 H CB 0.657 30.334 29.762 -0.141 0.000 1.467 75 H HN 0.311 nan 8.280 nan 0.000 0.511 76 T N 1.149 115.555 114.554 -0.246 0.000 2.884 76 T HA 0.034 4.387 4.350 0.005 0.000 0.298 76 T C 1.008 175.627 174.700 -0.135 0.000 0.998 76 T CA -0.169 61.772 62.100 -0.266 0.000 1.124 76 T CB 0.990 69.535 68.868 -0.539 0.000 0.931 76 T HN 0.368 nan 8.240 nan 0.000 0.531 77 E N 2.883 123.043 120.200 -0.067 0.000 2.481 77 E HA 0.079 4.432 4.350 0.005 0.000 0.198 77 E C -0.209 176.157 176.600 -0.390 0.000 1.027 77 E CA 0.053 56.342 56.400 -0.184 0.000 0.900 77 E CB 0.378 29.962 29.700 -0.194 0.000 0.993 77 E HN 0.661 nan 8.360 nan 0.000 0.482 78 H N 0.325 119.399 119.070 0.007 0.000 2.661 78 H HA 0.104 4.663 4.556 0.005 0.000 0.243 78 H C 0.835 176.225 175.328 0.104 0.000 1.410 78 H CA -0.196 55.888 56.048 0.059 0.000 1.509 78 H CB 0.734 30.526 29.762 0.051 0.000 1.761 78 H HN -0.111 nan 8.280 nan 0.000 0.576 79 V N 1.086 121.137 119.914 0.228 0.000 2.282 79 V HA -0.332 3.791 4.120 0.005 0.000 0.249 79 V C 2.265 178.684 176.094 0.542 0.000 1.057 79 V CA 2.609 65.109 62.300 0.333 0.000 1.032 79 V CB -0.177 31.881 31.823 0.391 0.000 0.645 79 V HN 0.666 nan 8.190 nan 0.000 0.447 80 D N 0.388 121.040 120.400 0.420 0.000 2.117 80 D HA -0.173 4.470 4.640 0.005 0.000 0.198 80 D C 2.017 178.549 176.300 0.387 0.000 0.982 80 D CA 1.336 55.576 54.000 0.400 0.000 0.828 80 D CB -0.741 40.195 40.800 0.228 0.000 0.967 80 D HN 0.422 nan 8.370 nan 0.000 0.464 81 L N 0.335 121.737 121.223 0.298 0.000 2.042 81 L HA -0.154 4.189 4.340 0.005 0.000 0.210 81 L C 2.030 179.068 176.870 0.280 0.000 1.076 81 L CA 1.619 56.596 54.840 0.229 0.000 0.749 81 L CB -0.456 41.676 42.059 0.122 0.000 0.893 81 L HN -0.066 nan 8.230 nan 0.000 0.432 82 D N -0.424 120.167 120.400 0.318 0.000 2.178 82 D HA -0.143 4.500 4.640 0.005 0.000 0.202 82 D C 2.089 178.728 176.300 0.565 0.000 0.974 82 D CA 1.056 55.250 54.000 0.324 0.000 0.841 82 D CB -0.155 40.692 40.800 0.078 0.000 0.953 82 D HN 0.171 nan 8.370 nan 0.000 0.478 83 F N 1.749 122.099 119.950 0.667 0.000 2.091 83 F HA -0.183 4.347 4.527 0.005 0.000 0.299 83 F C 2.292 178.396 175.800 0.508 0.000 1.103 83 F CA 1.205 59.577 58.000 0.620 0.000 1.228 83 F CB -0.296 39.011 39.000 0.511 0.000 0.984 83 F HN 0.004 nan 8.300 nan 0.000 0.477 84 N N -0.406 118.611 118.700 0.528 0.000 2.120 84 N HA -0.165 4.578 4.740 0.005 0.000 0.188 84 N C 1.935 177.617 175.510 0.286 0.000 1.024 84 N CA 1.592 54.838 53.050 0.327 0.000 0.852 84 N CB -0.349 38.256 38.487 0.197 0.000 1.003 84 N HN 0.213 nan 8.380 nan 0.000 0.424 85 S N 0.916 116.771 115.700 0.258 0.000 2.356 85 S HA -0.116 4.357 4.470 0.005 0.000 0.223 85 S C 2.269 176.969 174.600 0.166 0.000 1.032 85 S CA 1.174 59.482 58.200 0.180 0.000 1.005 85 S CB -0.508 62.775 63.200 0.137 0.000 0.867 85 S HN 0.356 nan 8.310 nan 0.000 0.449 86 V N 1.187 121.238 119.914 0.230 0.000 2.407 86 V HA -0.129 3.994 4.120 0.005 0.000 0.248 86 V C 1.740 177.859 176.094 0.042 0.000 1.055 86 V CA 1.774 64.152 62.300 0.130 0.000 1.049 86 V CB -0.789 31.083 31.823 0.083 0.000 0.662 86 V HN 0.472 nan 8.190 nan 0.000 0.455 87 F N 0.685 120.582 119.950 -0.088 0.000 2.091 87 F HA -0.189 4.341 4.527 0.004 0.000 0.299 87 F C 2.008 177.744 175.800 -0.108 0.000 1.103 87 F CA 2.543 60.320 58.000 -0.372 0.000 1.228 87 F CB -0.198 38.493 39.000 -0.515 0.000 0.984 87 F HN 0.178 nan 8.300 nan 0.000 0.477 88 L N -0.031 121.276 121.223 0.139 0.000 2.042 88 L HA -0.221 4.122 4.340 0.005 0.000 0.210 88 L C 2.542 179.367 176.870 -0.076 0.000 1.076 88 L CA 1.363 56.232 54.840 0.048 0.000 0.749 88 L CB -0.916 41.176 42.059 0.056 0.000 0.893 88 L HN 0.143 nan 8.230 nan 0.000 0.432 89 E N 0.382 120.541 120.200 -0.069 0.000 2.097 89 E HA -0.231 4.122 4.350 0.005 0.000 0.196 89 E C 2.187 178.758 176.600 -0.048 0.000 1.000 89 E CA 1.532 57.915 56.400 -0.029 0.000 0.804 89 E CB -0.219 29.452 29.700 -0.048 0.000 0.740 89 E HN 0.584 nan 8.360 nan 0.000 0.454 90 I N -0.858 119.504 120.570 -0.346 0.000 2.400 90 I HA -0.159 4.014 4.170 0.005 0.000 0.248 90 I C 1.502 177.101 176.117 -0.862 0.000 1.109 90 I CA 0.795 61.655 61.300 -0.735 0.000 1.425 90 I CB -0.078 37.218 38.000 -1.172 0.000 1.094 90 I HN -0.059 nan 8.210 nan 0.000 0.425 91 F N -0.665 119.030 119.950 -0.426 0.000 2.678 91 F HA 0.200 4.730 4.527 0.005 0.000 0.305 91 F C 1.595 177.314 175.800 -0.135 0.000 1.090 91 F CA -0.265 57.488 58.000 -0.411 0.000 1.272 91 F CB -0.800 37.727 39.000 -0.788 0.000 1.060 91 F HN -0.040 nan 8.300 nan 0.000 0.576 92 H N 0.136 119.149 119.070 -0.095 0.000 1.458 92 H HA -0.319 4.240 4.556 0.005 0.000 0.091 92 H C 1.291 176.608 175.328 -0.018 0.000 1.270 92 H CA 2.428 58.441 56.048 -0.058 0.000 1.898 92 H CB -0.565 29.139 29.762 -0.096 0.000 2.254 92 H HN 0.108 nan 8.280 nan 0.000 0.960 97 S N 1.202 116.743 115.700 -0.265 0.000 2.580 97 S HA 0.249 4.722 4.470 0.005 0.000 0.274 97 S C 1.232 175.774 174.600 -0.096 0.000 1.329 97 S CA -0.565 57.575 58.200 -0.099 0.000 1.036 97 S CB 0.808 63.977 63.200 -0.051 0.000 0.919 97 S HN 0.433 nan 8.310 nan 0.000 0.515 98 L N 5.339 126.666 121.223 0.172 0.000 2.079 98 L HA 0.132 4.475 4.340 0.005 0.000 0.210 98 L C 2.229 179.237 176.870 0.229 0.000 1.081 98 L CA 2.627 57.656 54.840 0.315 0.000 0.752 98 L CB -1.296 40.973 42.059 0.351 0.000 0.896 98 L HN 0.911 nan 8.230 nan 0.000 0.433 99 G N -0.910 107.980 108.800 0.149 0.000 2.418 99 G HA2 -0.224 3.739 3.960 0.005 0.000 0.217 99 G HA3 -0.224 3.739 3.960 0.005 0.000 0.217 99 G C 1.736 176.717 174.900 0.135 0.000 1.158 99 G CA 0.660 45.839 45.100 0.132 0.000 0.771 99 G HN 0.386 nan 8.290 nan 0.000 0.545 100 R N 0.429 120.973 120.500 0.073 0.000 2.075 100 R HA 0.057 4.400 4.340 0.005 0.000 0.232 100 R C 3.045 179.532 176.300 0.310 0.000 1.126 100 R CA 1.039 57.157 56.100 0.030 0.000 0.963 100 R CB -0.419 29.761 30.300 -0.200 0.000 0.858 100 R HN 0.345 nan 8.270 nan 0.000 0.435 101 A N 1.463 124.506 122.820 0.372 0.000 1.883 101 A HA -0.142 4.181 4.320 0.005 0.000 0.217 101 A C 2.210 180.144 177.584 0.583 0.000 1.186 101 A CA 1.249 53.587 52.037 0.502 0.000 0.624 101 A CB -0.547 18.611 19.000 0.262 0.000 0.822 101 A HN 0.168 nan 8.150 nan 0.000 0.444 102 L N -1.023 120.477 121.223 0.463 0.000 2.109 102 L HA -0.120 4.223 4.340 0.005 0.000 0.207 102 L C 3.103 180.198 176.870 0.375 0.000 1.086 102 L CA 0.844 55.934 54.840 0.418 0.000 0.760 102 L CB -0.607 41.666 42.059 0.357 0.000 0.910 102 L HN 0.432 nan 8.230 nan 0.000 0.437 103 A N 0.153 123.182 122.820 0.349 0.000 1.883 103 A HA -0.283 4.040 4.320 0.005 0.000 0.217 103 A C 2.181 179.996 177.584 0.385 0.000 1.186 103 A CA 1.793 54.046 52.037 0.360 0.000 0.624 103 A CB -1.105 18.036 19.000 0.235 0.000 0.822 103 A HN 0.723 nan 8.150 nan 0.000 0.444 104 W N 0.106 121.555 121.300 0.247 0.000 2.381 104 W HA -0.164 4.498 4.660 0.004 0.000 0.301 104 W C 1.772 178.484 176.519 0.321 0.000 1.205 104 W CA 1.927 59.449 57.345 0.295 0.000 1.285 104 W CB -0.321 29.429 29.460 0.483 0.000 1.133 104 W HN 0.266 nan 8.180 nan 0.000 0.521 105 M N 1.064 120.829 119.600 0.275 0.000 2.175 105 M HA -0.129 4.354 4.480 0.005 0.000 0.264 105 M C 2.450 178.738 176.300 -0.020 0.000 1.063 105 M CA 1.806 57.126 55.300 0.034 0.000 1.119 105 M CB -1.862 30.808 32.600 0.118 0.000 1.377 105 M HN 0.093 nan 8.290 nan 0.000 0.415 106 A N -1.009 121.894 122.820 0.137 0.000 1.930 106 A HA -0.202 4.121 4.320 0.005 0.000 0.217 106 A C 2.019 179.651 177.584 0.080 0.000 1.175 106 A CA 1.180 53.337 52.037 0.201 0.000 0.627 106 A CB -1.124 18.128 19.000 0.420 0.000 0.815 106 A HN 0.659 nan 8.150 nan 0.000 0.443 107 W N 0.146 121.207 121.300 -0.398 0.000 2.358 107 W HA -0.210 4.452 4.660 0.004 0.000 0.303 107 W C 2.328 178.506 176.519 -0.569 0.000 1.208 107 W CA 1.736 58.569 57.345 -0.854 0.000 1.274 107 W CB -0.556 28.380 29.460 -0.873 0.000 1.138 107 W HN 0.370 nan 8.180 nan 0.000 0.515 108 C N -0.023 119.000 119.300 -0.463 0.000 2.432 108 C HA -0.233 4.229 4.460 0.005 0.000 0.277 108 C C 2.818 177.497 174.990 -0.519 0.000 1.249 108 C CA 1.463 60.131 59.018 -0.583 0.000 1.725 108 C CB -1.413 25.966 27.740 -0.601 0.000 2.028 108 C HN 0.497 nan 8.230 nan 0.000 0.477 109 M N 0.189 119.582 119.600 -0.345 0.000 2.108 109 M HA -0.217 4.266 4.480 0.005 0.000 0.261 109 M C 2.215 178.314 176.300 -0.335 0.000 1.066 109 M CA 2.218 57.355 55.300 -0.271 0.000 1.107 109 M CB -0.540 31.981 32.600 -0.131 0.000 1.356 109 M HN 0.675 nan 8.290 nan 0.000 0.406 110 H N 0.010 118.835 119.070 -0.408 0.000 2.353 110 H HA -0.039 4.519 4.556 0.004 0.000 0.300 110 H C 1.750 176.648 175.328 -0.717 0.000 1.090 110 H CA 2.266 58.057 56.048 -0.428 0.000 1.327 110 H CB -0.119 29.495 29.762 -0.247 0.000 1.383 110 H HN 0.458 nan 8.280 nan 0.000 0.508 111 A N -0.003 122.142 122.820 -1.125 0.000 1.873 111 A HA -0.182 4.141 4.320 0.005 0.000 0.215 111 A C 2.830 179.693 177.584 -1.202 0.000 1.186 111 A CA 1.311 52.295 52.037 -1.756 0.000 0.616 111 A CB -1.584 16.125 19.000 -2.151 0.000 0.823 111 A HN 0.697 nan 8.150 nan 0.000 0.442 112 C N -0.403 118.414 119.300 -0.805 0.000 2.413 112 C HA -0.128 4.335 4.460 0.005 0.000 0.276 112 C C 2.850 177.560 174.990 -0.467 0.000 1.236 112 C CA 1.567 60.257 59.018 -0.547 0.000 1.735 112 C CB -1.288 26.208 27.740 -0.407 0.000 2.031 112 C HN 0.691 nan 8.230 nan 0.000 0.474 113 R N -0.123 120.086 120.500 -0.485 0.000 2.083 113 R HA -0.143 4.200 4.340 0.005 0.000 0.237 113 R C 2.079 178.134 176.300 -0.407 0.000 1.137 113 R CA 2.461 58.313 56.100 -0.412 0.000 0.951 113 R CB -0.809 29.206 30.300 -0.474 0.000 0.851 113 R HN 0.593 nan 8.270 nan 0.000 0.434 114 T N 1.822 116.033 114.554 -0.572 0.000 2.684 114 T HA -0.138 4.215 4.350 0.005 0.000 0.267 114 T C 1.901 176.457 174.700 -0.241 0.000 1.036 114 T CA 1.586 63.433 62.100 -0.422 0.000 1.148 114 T CB -0.211 68.325 68.868 -0.553 0.000 0.863 114 T HN 0.185 nan 8.240 nan 0.000 0.436 115 L N 0.315 121.363 121.223 -0.293 0.000 2.046 115 L HA -0.117 4.226 4.340 0.005 0.000 0.208 115 L C 2.742 179.518 176.870 -0.158 0.000 1.077 115 L CA 1.056 55.794 54.840 -0.169 0.000 0.747 115 L CB -0.560 41.359 42.059 -0.233 0.000 0.896 115 L HN 0.378 nan 8.230 nan 0.000 0.432 116 C N -1.902 117.286 119.300 -0.188 0.000 2.514 116 C HA -0.035 4.428 4.460 0.005 0.000 0.271 116 C C 2.770 177.757 174.990 -0.005 0.000 1.399 116 C CA -0.145 58.823 59.018 -0.082 0.000 1.765 116 C CB -0.982 26.705 27.740 -0.088 0.000 1.893 116 C HN 0.631 nan 8.230 nan 0.000 0.531 117 C N 0.074 119.345 119.300 -0.048 0.000 2.563 117 C HA 0.049 4.511 4.460 0.005 0.000 0.268 117 C C 1.182 176.174 174.990 0.002 0.000 1.365 117 C CA 0.150 59.158 59.018 -0.016 0.000 1.754 117 C CB -1.875 25.842 27.740 -0.038 0.000 1.932 117 C HN 0.673 nan 8.230 nan 0.000 0.536 118 N N 1.276 119.975 118.700 -0.002 0.000 2.521 118 N HA 0.035 4.778 4.740 0.005 0.000 0.236 118 N C 1.151 176.681 175.510 0.035 0.000 1.067 118 N CA -0.147 52.913 53.050 0.016 0.000 0.939 118 N CB 0.234 38.731 38.487 0.018 0.000 1.201 118 N HN 0.413 nan 8.380 nan 0.000 0.511 119 Q N 1.019 120.842 119.800 0.038 0.000 2.364 119 Q HA -0.136 4.206 4.340 0.005 0.000 0.209 119 Q C 1.562 177.590 176.000 0.047 0.000 0.977 119 Q CA 1.113 56.944 55.803 0.047 0.000 0.885 119 Q CB 0.129 28.887 28.738 0.034 0.000 0.941 119 Q HN 0.725 nan 8.270 nan 0.000 0.464 120 S N -0.991 114.731 115.700 0.037 0.000 2.561 120 S HA -0.003 4.470 4.470 0.005 0.000 0.225 120 S C 0.623 175.241 174.600 0.031 0.000 0.977 120 S CA -0.102 58.118 58.200 0.034 0.000 0.926 120 S CB -0.017 63.200 63.200 0.027 0.000 0.769 120 S HN 0.075 nan 8.310 nan 0.000 0.533 121 T N 5.110 119.682 114.554 0.030 0.000 2.853 121 T HA 0.324 4.676 4.350 0.005 0.000 0.298 121 T C -2.535 172.166 174.700 0.002 0.000 0.978 121 T CA -0.781 61.320 62.100 0.001 0.000 1.152 121 T CB 0.641 69.503 68.868 -0.009 0.000 0.914 121 T HN 0.291 nan 8.240 nan 0.000 0.539 122 P HA 0.052 nan 4.420 nan 0.000 0.268 122 P C 0.416 177.695 177.300 -0.035 0.000 1.205 122 P CA -0.433 62.644 63.100 -0.039 0.000 0.771 122 P CB 0.414 32.014 31.700 -0.168 0.000 0.858 123 Y N 4.221 124.542 120.300 0.035 0.000 2.069 123 Y HA -0.345 4.207 4.550 0.004 0.000 0.278 123 Y C 2.256 178.203 175.900 0.078 0.000 1.175 123 Y CA 2.078 60.244 58.100 0.111 0.000 1.134 123 Y CB -1.155 37.394 38.460 0.148 0.000 0.965 123 Y HN 0.509 nan 8.280 nan 0.000 0.498 124 Y N -1.621 118.732 120.300 0.088 0.000 2.274 124 Y HA -0.112 4.441 4.550 0.005 0.000 0.290 124 Y C 2.011 177.877 175.900 -0.058 0.000 1.145 124 Y CA 1.292 59.381 58.100 -0.018 0.000 1.203 124 Y CB -1.345 37.170 38.460 0.092 0.000 0.984 124 Y HN -0.038 nan 8.280 nan 0.000 0.533 125 V N 0.438 119.973 119.914 -0.631 0.000 2.307 125 V HA -0.259 3.864 4.120 0.005 0.000 0.245 125 V C 2.520 178.512 176.094 -0.170 0.000 1.045 125 V CA 1.705 63.776 62.300 -0.383 0.000 1.024 125 V CB -0.750 30.797 31.823 -0.461 0.000 0.651 125 V HN 0.438 nan 8.190 nan 0.000 0.449 126 V N 0.415 120.174 119.914 -0.258 0.000 2.287 126 V HA -0.309 3.814 4.120 0.005 0.000 0.248 126 V C 2.426 178.322 176.094 -0.330 0.000 1.053 126 V CA 2.400 64.502 62.300 -0.330 0.000 1.027 126 V CB -0.746 30.727 31.823 -0.584 0.000 0.646 126 V HN 0.602 nan 8.190 nan 0.000 0.447 127 D N 0.347 120.505 120.400 -0.404 0.000 2.087 127 D HA -0.155 4.488 4.640 0.005 0.000 0.192 127 D C 2.109 178.322 176.300 -0.145 0.000 0.993 127 D CA 1.662 55.453 54.000 -0.348 0.000 0.828 127 D CB -0.205 40.285 40.800 -0.516 0.000 0.968 127 D HN 0.375 nan 8.370 nan 0.000 0.448 128 L N 0.302 121.503 121.223 -0.036 0.000 2.131 128 L HA -0.140 4.202 4.340 0.005 0.000 0.210 128 L C 2.705 179.617 176.870 0.071 0.000 1.092 128 L CA 0.792 55.673 54.840 0.068 0.000 0.759 128 L CB -0.350 41.816 42.059 0.178 0.000 0.903 128 L HN -0.012 nan 8.230 nan 0.000 0.435 129 S N -0.509 115.230 115.700 0.066 0.000 2.355 129 S HA -0.125 4.348 4.470 0.005 0.000 0.222 129 S C 2.022 176.384 174.600 -0.396 0.000 1.031 129 S CA 1.050 59.269 58.200 0.033 0.000 0.993 129 S CB -0.118 63.223 63.200 0.236 0.000 0.859 129 S HN 0.154 nan 8.310 nan 0.000 0.453 130 V N 1.910 121.650 119.914 -0.290 0.000 2.379 130 V HA -0.111 4.012 4.120 0.005 0.000 0.245 130 V C 2.412 178.349 176.094 -0.262 0.000 1.044 130 V CA 1.515 63.625 62.300 -0.317 0.000 1.036 130 V CB -0.556 31.117 31.823 -0.250 0.000 0.664 130 V HN 0.348 nan 8.190 nan 0.000 0.453 131 R N 0.146 120.543 120.500 -0.173 0.000 2.073 131 R HA -0.099 4.244 4.340 0.005 0.000 0.234 131 R C 2.489 178.719 176.300 -0.117 0.000 1.134 131 R CA 1.531 57.568 56.100 -0.106 0.000 0.952 131 R CB -0.908 29.370 30.300 -0.037 0.000 0.850 131 R HN 0.575 nan 8.270 nan 0.000 0.433 132 G N 2.079 110.793 108.800 -0.144 0.000 2.446 132 G HA2 -0.317 3.646 3.960 0.005 0.000 0.217 132 G HA3 -0.317 3.646 3.960 0.005 0.000 0.217 132 G C 1.563 176.334 174.900 -0.215 0.000 1.168 132 G CA 1.191 46.250 45.100 -0.069 0.000 0.771 132 G HN 0.378 nan 8.290 nan 0.000 0.551 133 M N -0.388 118.763 119.600 -0.748 0.000 2.117 133 M HA 0.144 4.627 4.480 0.005 0.000 0.262 133 M C 2.438 178.695 176.300 -0.071 0.000 1.065 133 M CA 1.481 56.521 55.300 -0.433 0.000 1.114 133 M CB -0.573 31.592 32.600 -0.726 0.000 1.361 133 M HN 0.136 nan 8.290 nan 0.000 0.408 134 L N 0.427 121.564 121.223 -0.143 0.000 2.056 134 L HA -0.119 4.224 4.340 0.005 0.000 0.207 134 L C 2.538 179.393 176.870 -0.025 0.000 1.078 134 L CA 1.521 56.322 54.840 -0.065 0.000 0.749 134 L CB -0.747 41.261 42.059 -0.084 0.000 0.901 134 L HN 0.424 nan 8.230 nan 0.000 0.433 135 E N 0.226 120.408 120.200 -0.030 0.000 2.047 135 E HA -0.176 4.176 4.350 0.005 0.000 0.191 135 E C 2.344 178.896 176.600 -0.081 0.000 0.987 135 E CA 1.057 57.438 56.400 -0.032 0.000 0.799 135 E CB -0.175 29.522 29.700 -0.005 0.000 0.752 135 E HN 0.464 nan 8.360 nan 0.000 0.449 136 A N 1.000 123.798 122.820 -0.036 0.000 1.940 136 A HA -0.200 4.123 4.320 0.005 0.000 0.219 136 A C 2.308 179.460 177.584 -0.721 0.000 1.176 136 A CA 1.688 53.572 52.037 -0.256 0.000 0.631 136 A CB -0.496 18.593 19.000 0.147 0.000 0.814 136 A HN 0.113 nan 8.150 nan 0.000 0.446 137 S N -0.340 115.276 115.700 -0.140 0.000 2.447 137 S HA -0.131 4.342 4.470 0.005 0.000 0.233 137 S C 1.627 176.173 174.600 -0.090 0.000 1.006 137 S CA 1.239 59.460 58.200 0.035 0.000 0.957 137 S CB -0.294 63.103 63.200 0.330 0.000 0.773 137 S HN 0.721 nan 8.310 nan 0.000 0.507 138 E N 0.815 120.930 120.200 -0.142 0.000 2.209 138 E HA -0.114 4.239 4.350 0.005 0.000 0.196 138 E C 2.196 178.731 176.600 -0.109 0.000 0.993 138 E CA 0.813 57.166 56.400 -0.077 0.000 0.819 138 E CB -0.385 29.272 29.700 -0.072 0.000 0.745 138 E HN 0.574 nan 8.360 nan 0.000 0.477 139 G N 0.915 109.521 108.800 -0.323 0.000 2.527 139 G HA2 -0.212 3.750 3.960 0.005 0.000 0.219 139 G HA3 -0.212 3.750 3.960 0.005 0.000 0.219 139 G C 1.365 176.315 174.900 0.084 0.000 1.117 139 G CA 0.379 45.377 45.100 -0.171 0.000 0.759 139 G HN 0.154 nan 8.290 nan 0.000 0.556 140 L N -0.008 121.274 121.223 0.099 0.000 2.558 140 L HA 0.133 4.476 4.340 0.005 0.000 0.225 140 L C 1.772 178.781 176.870 0.231 0.000 1.128 140 L CA -0.059 54.883 54.840 0.169 0.000 0.868 140 L CB 0.057 42.270 42.059 0.256 0.000 1.006 140 L HN -0.000 nan 8.230 nan 0.000 0.454 141 D N 0.665 121.167 120.400 0.170 0.000 2.117 141 D HA -0.127 4.516 4.640 0.005 0.000 0.198 141 D C 2.129 178.503 176.300 0.123 0.000 0.982 141 D CA 1.494 55.585 54.000 0.152 0.000 0.828 141 D CB -0.098 40.766 40.800 0.105 0.000 0.967 141 D HN 0.307 nan 8.370 nan 0.000 0.464 142 G N -0.062 108.810 108.800 0.121 0.000 2.421 142 G HA2 -0.274 3.688 3.960 0.005 0.000 0.216 142 G HA3 -0.274 3.688 3.960 0.005 0.000 0.216 142 G C 1.547 176.541 174.900 0.157 0.000 1.171 142 G CA 0.745 45.918 45.100 0.121 0.000 0.775 142 G HN 0.320 nan 8.290 nan 0.000 0.543 143 W N 2.187 123.477 121.300 -0.015 0.000 2.378 143 W HA -0.059 4.604 4.660 0.006 0.000 0.313 143 W C 2.446 178.898 176.519 -0.110 0.000 1.197 143 W CA 1.894 59.208 57.345 -0.051 0.000 1.304 143 W CB -0.421 28.997 29.460 -0.070 0.000 1.148 143 W HN 0.290 nan 8.180 nan 0.000 0.494 144 I N -0.841 119.589 120.570 -0.233 0.000 2.264 144 I HA -0.225 3.948 4.170 0.005 0.000 0.248 144 I C 2.404 178.239 176.117 -0.471 0.000 1.111 144 I CA 2.629 63.516 61.300 -0.689 0.000 1.382 144 I CB -1.453 36.030 38.000 -0.862 0.000 1.060 144 I HN 0.137 nan 8.210 nan 0.000 0.418 145 H N 1.035 119.942 119.070 -0.272 0.000 2.319 145 H HA -0.147 4.411 4.556 0.004 0.000 0.299 145 H C 2.152 177.356 175.328 -0.206 0.000 1.092 145 H CA 2.359 58.299 56.048 -0.180 0.000 1.302 145 H CB -0.254 29.459 29.762 -0.082 0.000 1.373 145 H HN 0.528 nan 8.280 nan 0.000 0.497 146 Q N -0.559 119.084 119.800 -0.261 0.000 2.364 146 Q HA -0.125 4.218 4.340 0.005 0.000 0.209 146 Q C 1.163 176.936 176.000 -0.379 0.000 0.977 146 Q CA 0.972 56.607 55.803 -0.280 0.000 0.885 146 Q CB 0.243 28.884 28.738 -0.162 0.000 0.941 146 Q HN 0.630 nan 8.270 nan 0.000 0.464 147 Q N -1.110 118.373 119.800 -0.527 0.000 2.280 147 Q HA 0.138 4.481 4.340 0.005 0.000 0.201 147 Q C 0.940 176.718 176.000 -0.369 0.000 0.890 147 Q CA 0.676 56.182 55.803 -0.494 0.000 0.947 147 Q CB 0.925 29.232 28.738 -0.718 0.000 1.081 147 Q HN 0.453 nan 8.270 nan 0.000 0.502 148 G N 0.527 109.102 108.800 -0.375 0.000 2.143 148 G HA2 -0.120 3.843 3.960 0.005 0.000 0.248 148 G HA3 -0.120 3.843 3.960 0.005 0.000 0.248 148 G C 0.499 175.279 174.900 -0.200 0.000 0.991 148 G CA 0.450 45.379 45.100 -0.286 0.000 0.689 148 G HN 0.893 nan 8.290 nan 0.000 0.522 149 G N -3.073 105.578 108.800 -0.248 0.000 2.619 149 G HA2 0.038 4.001 3.960 0.005 0.000 0.686 149 G HA3 0.038 4.001 3.960 0.005 0.000 0.686 149 G C 0.518 175.346 174.900 -0.121 0.000 1.256 149 G CA 0.326 45.346 45.100 -0.133 0.000 0.826 149 G HN 0.884 nan 8.290 nan 0.000 0.619 150 W N 0.575 121.906 121.300 0.052 0.000 2.363 150 W HA 0.002 4.664 4.660 0.003 0.000 0.296 150 W C 2.926 179.570 176.519 0.208 0.000 1.212 150 W CA 1.635 59.031 57.345 0.085 0.000 1.260 150 W CB -0.316 29.102 29.460 -0.070 0.000 1.131 150 W HN 0.597 nan 8.180 nan 0.000 0.530 151 S N -0.420 115.491 115.700 0.352 0.000 2.368 151 S HA -0.185 4.288 4.470 0.005 0.000 0.225 151 S C 1.663 176.363 174.600 0.167 0.000 1.030 151 S CA 1.886 60.235 58.200 0.249 0.000 0.999 151 S CB -0.990 62.321 63.200 0.184 0.000 0.844 151 S HN 0.237 nan 8.310 nan 0.000 0.459 152 T N 2.812 117.430 114.554 0.107 0.000 2.777 152 T HA 0.069 4.422 4.350 0.005 0.000 0.266 152 T C 1.758 176.478 174.700 0.033 0.000 1.040 152 T CA 0.797 62.920 62.100 0.039 0.000 1.141 152 T CB -0.448 68.408 68.868 -0.021 0.000 0.868 152 T HN 0.197 nan 8.240 nan 0.000 0.444 153 L N -0.058 121.194 121.223 0.048 0.000 2.079 153 L HA -0.086 4.256 4.340 0.005 0.000 0.210 153 L C 2.321 179.255 176.870 0.107 0.000 1.081 153 L CA 1.309 56.189 54.840 0.066 0.000 0.752 153 L CB -0.268 41.845 42.059 0.089 0.000 0.896 153 L HN 0.277 nan 8.230 nan 0.000 0.433 154 I N -0.782 119.870 120.570 0.136 0.000 2.429 154 I HA -0.202 3.971 4.170 0.005 0.000 0.247 154 I C 2.161 178.262 176.117 -0.026 0.000 1.099 154 I CA 0.932 62.211 61.300 -0.035 0.000 1.422 154 I CB 0.121 37.943 38.000 -0.297 0.000 1.112 154 I HN 0.157 nan 8.210 nan 0.000 0.430 155 E N 0.565 120.774 120.200 0.014 0.000 2.396 155 E HA -0.149 4.204 4.350 0.005 0.000 0.200 155 E C 0.057 176.659 176.600 0.003 0.000 1.023 155 E CA 0.625 57.030 56.400 0.009 0.000 0.857 155 E CB 0.107 29.824 29.700 0.028 0.000 0.775 155 E HN 0.485 nan 8.360 nan 0.000 0.525 156 D N -1.482 118.920 120.400 0.004 0.000 2.768 156 D HA 0.086 4.729 4.640 0.005 0.000 0.327 156 D C -0.742 175.558 176.300 0.001 0.000 1.302 156 D CA -0.625 53.376 54.000 0.001 0.000 0.897 156 D CB 1.106 41.907 40.800 0.001 0.000 1.420 156 D HN -0.112 nan 8.370 nan 0.000 0.494 157 N N 0.000 118.698 118.700 -0.003 0.000 1.763 157 N HA 0.000 4.743 4.740 0.005 0.000 0.220 157 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 157 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 157 N HN 0.000 nan 8.380 nan 0.000 0.667