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 3gku_1_B DATA FIRST_RESID 2 DATA SEQUENCE DXVTVTAKTV EEAVTKALIE LQTTSDKLTY EIVXXXXXXX XXXXXKPAII DATA SEQUENCE RAKRKETLQD KAIEFLEQVF DAXNXAVDIS VEYNETEKEX NVNLKGDDXG DATA SEQUENCE ILIGKRGQTL DSLQYLVSLV VNKSSSDYIR VKLDTENYRE RRKETLETLA DATA SEQUENCE KNIAYKVKRT KRSVSLEPXN PYERRIIHAA LQNDKYVVTR SDGEEPFRHV DATA SEQUENCE IISLK 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.303 176.300 0.004 0.000 2.045 2 D CA 0.000 54.001 54.000 0.001 0.000 0.868 2 D CB 0.000 40.800 40.800 0.000 0.000 0.688 5 T N 0.542 115.105 114.554 0.014 0.000 2.837 5 T HA 0.820 5.170 4.350 -0.001 0.000 0.285 5 T C -0.493 174.216 174.700 0.014 0.000 0.984 5 T CA -0.647 61.462 62.100 0.015 0.000 1.049 5 T CB 1.632 70.507 68.868 0.012 0.000 0.947 5 T HN 1.623 nan 8.240 nan 0.000 0.472 6 V N 2.091 122.014 119.914 0.016 0.000 2.841 6 V HA 0.678 4.797 4.120 -0.001 0.000 0.310 6 V C -0.888 175.212 176.094 0.011 0.000 1.090 6 V CA -0.431 61.877 62.300 0.012 0.000 0.930 6 V CB 2.732 34.562 31.823 0.012 0.000 1.014 6 V HN 1.202 nan 8.190 nan 0.000 0.425 7 T N 5.174 119.733 114.554 0.008 0.000 2.848 7 T HA 0.893 5.243 4.350 -0.001 0.000 0.285 7 T C -0.008 174.695 174.700 0.004 0.000 0.995 7 T CA 0.414 62.518 62.100 0.007 0.000 0.970 7 T CB 1.652 70.523 68.868 0.006 0.000 0.976 7 T HN 1.144 nan 8.240 nan 0.000 0.441 8 A N 2.456 125.278 122.820 0.003 0.000 4.258 8 A HA 0.882 5.202 4.320 -0.001 0.000 0.158 8 A C 1.440 179.025 177.584 0.001 0.000 0.780 8 A CA 0.207 52.245 52.037 0.001 0.000 1.200 8 A CB -0.763 18.236 19.000 -0.002 0.000 2.104 8 A HN 0.734 nan 8.150 nan 0.000 0.922 9 K N -0.987 119.413 120.400 -0.001 0.000 1.979 9 K HA 0.150 4.469 4.320 -0.001 0.000 0.213 9 K C 2.202 178.802 176.600 -0.000 0.000 1.036 9 K CA 2.721 59.008 56.287 -0.001 0.000 0.954 9 K CB -1.498 31.000 32.500 -0.003 0.000 0.743 9 K HN 1.038 nan 8.250 nan 0.000 0.443 10 T N -2.443 112.110 114.554 -0.001 0.000 3.401 10 T HA 0.169 4.518 4.350 -0.001 0.000 0.225 10 T C 1.391 176.093 174.700 0.003 0.000 0.961 10 T CA 2.060 64.160 62.100 0.000 0.000 1.429 10 T CB 0.213 69.080 68.868 -0.001 0.000 1.213 10 T HN 0.282 nan 8.240 nan 0.000 0.440 11 V N 0.325 120.238 119.914 -0.001 0.000 3.188 11 V HA 0.260 4.379 4.120 -0.001 0.000 0.258 11 V C 1.969 178.054 176.094 -0.016 0.000 1.702 11 V CA 0.006 62.306 62.300 0.000 0.000 1.020 11 V CB 0.870 32.698 31.823 0.009 0.000 0.884 11 V HN 0.351 nan 8.190 nan 0.000 0.399 12 E N 1.546 121.733 120.200 -0.022 0.000 2.042 12 E HA -0.004 4.345 4.350 -0.001 0.000 0.189 12 E C 2.256 178.839 176.600 -0.030 0.000 0.974 12 E CA 1.467 57.846 56.400 -0.036 0.000 0.806 12 E CB -0.603 29.077 29.700 -0.033 0.000 0.769 12 E HN 0.654 nan 8.360 nan 0.000 0.451 13 E N 1.778 121.967 120.200 -0.019 0.000 2.160 13 E HA -0.096 4.253 4.350 -0.001 0.000 0.195 13 E C 2.084 178.676 176.600 -0.013 0.000 0.991 13 E CA 1.747 58.138 56.400 -0.015 0.000 0.810 13 E CB -0.776 28.918 29.700 -0.010 0.000 0.742 13 E HN 0.294 nan 8.360 nan 0.000 0.466 14 A N -0.047 122.766 122.820 -0.011 0.000 1.929 14 A HA 0.125 4.444 4.320 -0.001 0.000 0.216 14 A C 2.704 180.281 177.584 -0.011 0.000 1.176 14 A CA 1.432 53.466 52.037 -0.006 0.000 0.628 14 A CB -0.520 18.481 19.000 0.000 0.000 0.816 14 A HN 0.467 nan 8.150 nan 0.000 0.444 15 V N 0.106 120.005 119.914 -0.026 0.000 2.233 15 V HA -0.229 3.891 4.120 -0.001 0.000 0.247 15 V C 3.083 179.155 176.094 -0.037 0.000 1.050 15 V CA 2.979 65.252 62.300 -0.045 0.000 1.010 15 V CB -1.147 30.619 31.823 -0.095 0.000 0.637 15 V HN 0.710 nan 8.190 nan 0.000 0.444 16 T N -1.004 113.529 114.554 -0.035 0.000 2.996 16 T HA -0.181 4.168 4.350 -0.001 0.000 0.271 16 T C 1.667 176.358 174.700 -0.016 0.000 1.126 16 T CA 2.468 64.552 62.100 -0.027 0.000 1.103 16 T CB -0.571 68.282 68.868 -0.024 0.000 0.870 16 T HN 0.618 nan 8.240 nan 0.000 0.528 17 K N 1.279 121.672 120.400 -0.012 0.000 1.987 17 K HA 0.539 4.859 4.320 -0.001 0.000 0.222 17 K C 2.600 179.198 176.600 -0.002 0.000 1.029 17 K CA 1.376 57.660 56.287 -0.005 0.000 1.011 17 K CB -1.303 31.196 32.500 -0.002 0.000 0.769 17 K HN 0.784 nan 8.250 nan 0.000 0.444 18 A N 0.612 123.433 122.820 0.002 0.000 2.252 18 A HA 0.446 4.765 4.320 -0.001 0.000 0.207 18 A C 2.568 180.155 177.584 0.005 0.000 1.194 18 A CA 1.362 53.402 52.037 0.005 0.000 0.809 18 A CB -1.342 17.663 19.000 0.009 0.000 0.814 18 A HN 1.208 nan 8.150 nan 0.000 0.482 19 L N -0.780 120.443 121.223 0.001 0.000 2.042 19 L HA -0.033 4.307 4.340 -0.001 0.000 0.210 19 L C 2.901 179.771 176.870 0.000 0.000 1.076 19 L CA 2.880 57.720 54.840 -0.001 0.000 0.749 19 L CB -2.153 39.900 42.059 -0.010 0.000 0.893 19 L HN 0.715 nan 8.230 nan 0.000 0.432 20 I N -0.399 120.170 120.570 -0.001 0.000 2.113 20 I HA -0.030 4.140 4.170 -0.001 0.000 0.238 20 I C 2.859 178.977 176.117 0.002 0.000 1.070 20 I CA 3.270 64.570 61.300 -0.000 0.000 1.332 20 I CB -1.765 36.234 38.000 -0.002 0.000 1.044 20 I HN 0.691 nan 8.210 nan 0.000 0.402 21 E N 0.492 120.694 120.200 0.003 0.000 2.130 21 E HA 0.057 4.406 4.350 -0.001 0.000 0.196 21 E C 2.004 178.607 176.600 0.006 0.000 0.998 21 E CA 2.491 58.894 56.400 0.004 0.000 0.806 21 E CB -1.398 28.305 29.700 0.005 0.000 0.738 21 E HN 1.892 nan 8.360 nan 0.000 0.459 22 L N -1.011 120.217 121.223 0.008 0.000 2.848 22 L HA 0.734 5.073 4.340 -0.001 0.000 0.240 22 L C 2.135 179.011 176.870 0.010 0.000 1.232 22 L CA 1.697 56.543 54.840 0.010 0.000 1.031 22 L CB -1.594 40.472 42.059 0.012 0.000 1.338 22 L HN 1.210 nan 8.230 nan 0.000 0.509 23 Q N -1.069 118.736 119.800 0.008 0.000 2.397 23 Q HA -0.288 4.052 4.340 -0.001 0.000 0.253 23 Q C 0.918 176.923 176.000 0.009 0.000 1.026 23 Q CA 2.070 57.878 55.803 0.007 0.000 1.066 23 Q CB -2.885 25.857 28.738 0.007 0.000 1.553 23 Q HN 1.375 nan 8.270 nan 0.000 0.538 24 T N -1.468 113.092 114.554 0.010 0.000 2.884 24 T HA 0.702 5.052 4.350 -0.001 0.000 0.277 24 T C 0.384 175.090 174.700 0.010 0.000 0.976 24 T CA 0.549 62.657 62.100 0.013 0.000 0.956 24 T CB 1.760 70.638 68.868 0.018 0.000 1.113 24 T HN 1.130 nan 8.240 nan 0.000 0.554 25 T N -1.011 113.550 114.554 0.012 0.000 2.926 25 T HA 0.424 4.774 4.350 -0.001 0.000 0.289 25 T C 1.621 176.325 174.700 0.006 0.000 1.054 25 T CA 0.151 62.255 62.100 0.007 0.000 1.015 25 T CB 1.102 69.975 68.868 0.008 0.000 1.167 25 T HN 0.667 nan 8.240 nan 0.000 0.526 26 S N 1.338 117.035 115.700 -0.005 0.000 2.383 26 S HA -0.169 4.301 4.470 -0.001 0.000 0.229 26 S C 1.386 175.988 174.600 0.003 0.000 1.030 26 S CA 2.229 60.418 58.200 -0.018 0.000 1.002 26 S CB -0.925 62.253 63.200 -0.036 0.000 0.829 26 S HN 0.890 nan 8.310 nan 0.000 0.467 27 D N 1.646 122.055 120.400 0.015 0.000 2.224 27 D HA 0.069 4.708 4.640 -0.001 0.000 0.205 27 D C 1.771 178.098 176.300 0.045 0.000 0.965 27 D CA 1.583 55.601 54.000 0.031 0.000 0.852 27 D CB -0.675 40.141 40.800 0.026 0.000 0.947 27 D HN 0.666 nan 8.370 nan 0.000 0.494 28 K N 0.140 120.565 120.400 0.041 0.000 2.374 28 K HA 0.631 4.951 4.320 -0.001 0.000 0.196 28 K C 0.922 177.555 176.600 0.054 0.000 1.023 28 K CA 0.748 57.060 56.287 0.043 0.000 1.103 28 K CB -0.758 31.763 32.500 0.035 0.000 0.848 28 K HN 0.450 nan 8.250 nan 0.000 0.528 29 L N 2.392 123.659 121.223 0.073 0.000 2.280 29 L HA 0.686 5.025 4.340 -0.001 0.000 0.287 29 L C 0.569 177.554 176.870 0.192 0.000 1.023 29 L CA -0.557 54.340 54.840 0.096 0.000 0.819 29 L CB 0.256 42.355 42.059 0.067 0.000 1.212 29 L HN 0.392 nan 8.230 nan 0.000 0.420 30 T N 0.266 114.909 114.554 0.149 0.000 2.899 30 T HA 0.651 5.000 4.350 -0.001 0.000 0.295 30 T C -0.348 174.482 174.700 0.217 0.000 1.033 30 T CA 0.051 62.233 62.100 0.137 0.000 1.084 30 T CB 0.537 69.406 68.868 0.002 0.000 0.979 30 T HN 1.281 nan 8.240 nan 0.000 0.532 31 Y N -1.432 118.867 120.300 -0.000 0.000 2.421 31 Y HA 0.657 5.207 4.550 -0.000 0.000 0.339 31 Y C -0.598 175.302 175.900 -0.000 0.000 0.996 31 Y CA -1.325 56.775 58.100 -0.000 0.000 1.046 31 Y CB 1.556 40.016 38.460 0.000 0.000 1.226 31 Y HN 0.412 nan 8.280 nan 0.000 0.445 32 E N 5.489 125.739 120.200 0.082 0.000 2.092 32 E HA 0.249 4.598 4.350 -0.001 0.000 0.271 32 E C -0.307 176.331 176.600 0.063 0.000 0.919 32 E CA -0.611 55.806 56.400 0.027 0.000 0.760 32 E CB 1.858 31.565 29.700 0.012 0.000 1.106 32 E HN 0.678 nan 8.360 nan 0.000 0.408 33 I N 2.885 123.490 120.570 0.059 0.000 2.293 33 I HA 0.113 4.282 4.170 -0.001 0.000 0.299 33 I C 0.590 176.728 176.117 0.034 0.000 1.153 33 I CA -0.402 60.937 61.300 0.064 0.000 1.302 33 I CB -1.157 36.890 38.000 0.077 0.000 1.460 33 I HN 0.023 nan 8.210 nan 0.000 0.552 48 P HA 0.945 nan 4.420 nan 0.000 0.295 48 P C -1.452 175.851 177.300 0.005 0.000 1.303 48 P CA -0.333 62.769 63.100 0.004 0.000 0.907 48 P CB 1.936 33.639 31.700 0.004 0.000 1.322 49 A N 0.452 123.276 122.820 0.006 0.000 2.294 49 A HA 0.506 4.825 4.320 -0.001 0.000 0.309 49 A C -1.037 176.553 177.584 0.009 0.000 1.002 49 A CA -0.593 51.449 52.037 0.007 0.000 1.043 49 A CB -0.397 18.606 19.000 0.006 0.000 1.358 49 A HN 0.749 nan 8.150 nan 0.000 0.361 50 I N 1.702 122.279 120.570 0.012 0.000 2.646 50 I HA 0.960 5.130 4.170 -0.001 0.000 0.299 50 I C -0.659 175.470 176.117 0.020 0.000 1.036 50 I CA -1.183 60.125 61.300 0.014 0.000 1.074 50 I CB 1.767 39.775 38.000 0.012 0.000 1.258 50 I HN 0.715 nan 8.210 nan 0.000 0.430 51 I N 2.123 122.707 120.570 0.024 0.000 3.074 51 I HA 0.644 4.814 4.170 -0.001 0.000 0.310 51 I C -0.967 175.171 176.117 0.035 0.000 1.153 51 I CA -1.065 60.257 61.300 0.036 0.000 0.993 51 I CB 2.133 40.164 38.000 0.052 0.000 1.237 51 I HN 0.561 nan 8.210 nan 0.000 0.443 52 R N 2.276 122.801 120.500 0.042 0.000 2.514 52 R HA 0.872 5.212 4.340 -0.001 0.000 0.301 52 R C -1.073 175.259 176.300 0.053 0.000 0.962 52 R CA -0.953 55.169 56.100 0.036 0.000 0.882 52 R CB 2.053 32.367 30.300 0.023 0.000 1.143 52 R HN 0.936 nan 8.270 nan 0.000 0.452 53 A N 2.654 125.502 122.820 0.047 0.000 2.547 53 A HA 0.507 4.826 4.320 -0.001 0.000 0.297 53 A C -1.144 176.464 177.584 0.041 0.000 1.056 53 A CA -0.934 51.139 52.037 0.060 0.000 0.688 53 A CB 1.682 20.726 19.000 0.073 0.000 1.282 53 A HN 0.774 nan 8.150 nan 0.000 0.400 54 K N 0.508 120.933 120.400 0.042 0.000 2.395 54 K HA 0.792 5.112 4.320 -0.001 0.000 0.245 54 K C -0.776 175.845 176.600 0.036 0.000 1.017 54 K CA -1.007 55.299 56.287 0.031 0.000 0.852 54 K CB 1.534 34.046 32.500 0.019 0.000 1.311 54 K HN 0.661 nan 8.250 nan 0.000 0.452 55 R N 0.740 121.256 120.500 0.028 0.000 2.204 55 R HA 0.335 4.674 4.340 -0.001 0.000 0.341 55 R C 0.078 176.392 176.300 0.022 0.000 1.035 55 R CA -0.886 55.231 56.100 0.028 0.000 0.887 55 R CB 0.490 30.805 30.300 0.024 0.000 1.114 55 R HN 0.686 nan 8.270 nan 0.000 0.473 56 K N 2.494 122.909 120.400 0.025 0.000 2.285 56 K HA -0.052 4.268 4.320 -0.001 0.000 0.255 56 K C 0.129 176.733 176.600 0.006 0.000 1.000 56 K CA 0.017 56.313 56.287 0.014 0.000 0.887 56 K CB 0.146 32.656 32.500 0.017 0.000 0.997 56 K HN 0.826 nan 8.250 nan 0.000 0.510 57 E N 1.108 121.306 120.200 -0.003 0.000 2.406 57 E HA 0.048 4.397 4.350 -0.001 0.000 0.258 57 E C -0.386 176.202 176.600 -0.019 0.000 1.043 57 E CA 0.003 56.397 56.400 -0.010 0.000 0.929 57 E CB -0.043 29.648 29.700 -0.015 0.000 0.969 57 E HN 0.547 nan 8.360 nan 0.000 0.462 58 T N 5.097 119.640 114.554 -0.019 0.000 2.939 58 T HA -0.055 4.294 4.350 -0.001 0.000 0.319 58 T C 1.603 176.255 174.700 -0.080 0.000 1.082 58 T CA -0.100 61.979 62.100 -0.035 0.000 1.133 58 T CB 0.423 69.279 68.868 -0.019 0.000 1.019 58 T HN 0.513 nan 8.240 nan 0.000 0.548 59 L N 2.152 123.289 121.223 -0.144 0.000 2.046 59 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 59 L C 2.779 179.523 176.870 -0.210 0.000 1.077 59 L CA 1.497 56.204 54.840 -0.223 0.000 0.747 59 L CB -0.560 41.268 42.059 -0.385 0.000 0.896 59 L HN 0.673 nan 8.230 nan 0.000 0.432 60 Q N 0.179 119.859 119.800 -0.200 0.000 2.002 60 Q HA -0.226 4.114 4.340 -0.001 0.000 0.204 60 Q C 1.908 177.876 176.000 -0.053 0.000 0.988 60 Q CA 1.872 57.610 55.803 -0.108 0.000 0.843 60 Q CB -0.371 28.339 28.738 -0.047 0.000 0.908 60 Q HN 0.358 nan 8.270 nan 0.000 0.420 61 D N 0.304 120.682 120.400 -0.038 0.000 2.170 61 D HA -0.207 4.433 4.640 -0.001 0.000 0.193 61 D C 1.610 177.904 176.300 -0.010 0.000 1.004 61 D CA 1.377 55.368 54.000 -0.015 0.000 0.860 61 D CB -0.114 40.678 40.800 -0.013 0.000 0.931 61 D HN 0.193 nan 8.370 nan 0.000 0.448 62 K N -0.124 120.256 120.400 -0.033 0.000 2.116 62 K HA 0.058 4.378 4.320 -0.001 0.000 0.203 62 K C 2.003 178.605 176.600 0.003 0.000 1.052 62 K CA 0.856 57.128 56.287 -0.025 0.000 0.952 62 K CB 0.071 32.530 32.500 -0.067 0.000 0.729 62 K HN 0.050 nan 8.250 nan 0.000 0.446 63 A N 1.096 123.904 122.820 -0.021 0.000 1.855 63 A HA -0.118 4.201 4.320 -0.001 0.000 0.215 63 A C 2.034 179.674 177.584 0.094 0.000 1.191 63 A CA 1.262 53.312 52.037 0.021 0.000 0.613 63 A CB -0.587 18.398 19.000 -0.025 0.000 0.829 63 A HN 0.228 nan 8.150 nan 0.000 0.442 64 I N -0.388 120.216 120.570 0.056 0.000 2.208 64 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 64 I C 2.550 178.711 176.117 0.075 0.000 1.097 64 I CA 1.748 63.089 61.300 0.068 0.000 1.363 64 I CB -0.372 37.654 38.000 0.042 0.000 1.051 64 I HN 0.419 nan 8.210 nan 0.000 0.413 65 E N 1.594 121.835 120.200 0.067 0.000 2.035 65 E HA -0.312 4.038 4.350 -0.001 0.000 0.204 65 E C 2.049 178.698 176.600 0.082 0.000 1.025 65 E CA 2.006 58.445 56.400 0.065 0.000 0.835 65 E CB -0.662 29.074 29.700 0.060 0.000 0.764 65 E HN 0.405 nan 8.360 nan 0.000 0.457 66 F N 0.585 120.516 119.950 -0.032 0.000 2.046 66 F HA -0.146 4.380 4.527 -0.001 0.000 0.297 66 F C 2.153 177.917 175.800 -0.060 0.000 1.123 66 F CA 1.809 59.779 58.000 -0.051 0.000 1.199 66 F CB -0.555 38.404 39.000 -0.068 0.000 0.972 66 F HN 0.092 nan 8.300 nan 0.000 0.474 67 L N 0.088 121.262 121.223 -0.081 0.000 2.012 67 L HA -0.256 4.083 4.340 -0.001 0.000 0.210 67 L C 2.495 179.264 176.870 -0.169 0.000 1.073 67 L CA 1.966 56.661 54.840 -0.241 0.000 0.748 67 L CB -0.843 41.269 42.059 0.088 0.000 0.891 67 L HN 0.218 nan 8.230 nan 0.000 0.431 68 E N -0.083 120.128 120.200 0.017 0.000 2.097 68 E HA -0.325 4.025 4.350 -0.001 0.000 0.196 68 E C 2.124 178.716 176.600 -0.013 0.000 1.000 68 E CA 1.724 58.169 56.400 0.075 0.000 0.804 68 E CB 0.006 29.729 29.700 0.039 0.000 0.740 68 E HN 0.343 nan 8.360 nan 0.000 0.454 69 Q N -0.526 119.197 119.800 -0.128 0.000 2.046 69 Q HA -0.106 4.233 4.340 -0.001 0.000 0.200 69 Q C 2.070 177.925 176.000 -0.242 0.000 0.975 69 Q CA 1.784 57.489 55.803 -0.164 0.000 0.836 69 Q CB -0.066 28.558 28.738 -0.190 0.000 0.896 69 Q HN 0.236 nan 8.270 nan 0.000 0.428 70 V N 0.201 119.832 119.914 -0.472 0.000 2.407 70 V HA -0.201 3.919 4.120 -0.001 0.000 0.248 70 V C 1.784 177.670 176.094 -0.348 0.000 1.055 70 V CA 1.596 63.588 62.300 -0.512 0.000 1.049 70 V CB -0.611 30.732 31.823 -0.800 0.000 0.662 70 V HN 0.352 nan 8.190 nan 0.000 0.455 71 F N 0.622 120.476 119.950 -0.161 0.000 2.407 71 F HA -0.079 4.447 4.527 -0.001 0.000 0.299 71 F C 2.102 177.852 175.800 -0.082 0.000 1.097 71 F CA 1.467 59.406 58.000 -0.102 0.000 1.422 71 F CB -0.599 38.350 39.000 -0.084 0.000 1.067 71 F HN 0.276 nan 8.300 nan 0.000 0.539 72 D N 0.058 120.507 120.400 0.082 0.000 2.123 72 D HA -0.006 4.633 4.640 -0.001 0.000 0.200 72 D C 1.438 177.741 176.300 0.005 0.000 0.976 72 D CA 0.872 54.892 54.000 0.033 0.000 0.831 72 D CB -0.041 40.758 40.800 -0.001 0.000 0.974 72 D HN 0.127 nan 8.370 nan 0.000 0.469 78 V N 1.322 121.026 119.914 -0.351 0.000 2.881 78 V HA 0.740 4.859 4.120 -0.001 0.000 0.316 78 V C -1.073 174.868 176.094 -0.254 0.000 1.070 78 V CA -0.737 61.322 62.300 -0.400 0.000 0.976 78 V CB 1.851 33.201 31.823 -0.788 0.000 1.038 78 V HN 0.696 nan 8.190 nan 0.000 0.446 79 D N 5.514 125.809 120.400 -0.175 0.000 2.428 79 D HA 0.375 5.014 4.640 -0.001 0.000 0.221 79 D C 0.019 176.274 176.300 -0.074 0.000 1.123 79 D CA 0.297 54.237 54.000 -0.099 0.000 0.869 79 D CB 1.094 41.854 40.800 -0.066 0.000 1.032 79 D HN 0.495 nan 8.370 nan 0.000 0.506 80 I N 1.559 122.105 120.570 -0.040 0.000 2.519 80 I HA 0.101 4.270 4.170 -0.001 0.000 0.287 80 I C 0.794 176.920 176.117 0.014 0.000 1.047 80 I CA 0.139 61.445 61.300 0.011 0.000 1.381 80 I CB 0.779 38.816 38.000 0.063 0.000 1.417 80 I HN 0.251 nan 8.210 nan 0.000 0.540 81 S N 4.655 120.369 115.700 0.024 0.000 2.556 81 S HA 0.752 5.221 4.470 -0.001 0.000 0.271 81 S C -0.875 173.746 174.600 0.036 0.000 1.135 81 S CA -0.858 57.357 58.200 0.026 0.000 0.858 81 S CB 2.122 65.332 63.200 0.018 0.000 1.114 81 S HN 0.600 nan 8.310 nan 0.000 0.468 82 V N 1.278 121.215 119.914 0.039 0.000 2.577 82 V HA 0.628 4.747 4.120 -0.001 0.000 0.294 82 V C -0.798 175.336 176.094 0.065 0.000 1.052 82 V CA -0.442 61.887 62.300 0.048 0.000 0.891 82 V CB 1.156 32.999 31.823 0.034 0.000 1.017 82 V HN 1.179 nan 8.190 nan 0.000 0.436 83 E N 6.005 126.250 120.200 0.074 0.000 2.277 83 E HA 0.548 4.898 4.350 -0.001 0.000 0.274 83 E C -1.630 175.068 176.600 0.162 0.000 1.022 83 E CA -0.654 55.800 56.400 0.090 0.000 0.853 83 E CB 1.851 31.584 29.700 0.055 0.000 1.086 83 E HN 0.790 nan 8.360 nan 0.000 0.397 84 Y N 3.455 123.752 120.300 -0.005 0.000 2.315 84 Y HA 0.295 4.845 4.550 -0.000 0.000 0.324 84 Y C -1.591 174.303 175.900 -0.010 0.000 1.062 84 Y CA -1.571 56.522 58.100 -0.011 0.000 1.159 84 Y CB 1.389 39.840 38.460 -0.015 0.000 1.145 84 Y HN 0.705 nan 8.280 nan 0.000 0.442 85 N N 4.920 123.377 118.700 -0.406 0.000 2.521 85 N HA 0.068 4.807 4.740 -0.001 0.000 0.236 85 N C 0.939 176.000 175.510 -0.749 0.000 1.067 85 N CA 0.309 53.103 53.050 -0.427 0.000 0.939 85 N CB 0.800 39.167 38.487 -0.199 0.000 1.201 85 N HN 0.985 nan 8.380 nan 0.000 0.511 86 E N 2.354 122.066 120.200 -0.814 0.000 2.049 86 E HA -0.257 4.093 4.350 -0.001 0.000 0.198 86 E C 1.052 177.480 176.600 -0.287 0.000 1.007 86 E CA 2.576 58.599 56.400 -0.628 0.000 0.809 86 E CB -0.079 29.454 29.700 -0.280 0.000 0.749 86 E HN 0.703 nan 8.360 nan 0.000 0.450 87 T N -0.731 113.708 114.554 -0.191 0.000 2.720 87 T HA -0.141 4.208 4.350 -0.001 0.000 0.268 87 T C 1.649 176.295 174.700 -0.090 0.000 1.037 87 T CA 1.278 63.316 62.100 -0.103 0.000 1.144 87 T CB -0.351 68.474 68.868 -0.071 0.000 0.864 87 T HN 0.096 nan 8.240 nan 0.000 0.444 88 E N 0.693 120.823 120.200 -0.116 0.000 2.418 88 E HA 0.050 4.399 4.350 -0.001 0.000 0.197 88 E C 0.359 176.929 176.600 -0.050 0.000 1.026 88 E CA 0.288 56.645 56.400 -0.071 0.000 0.862 88 E CB -0.229 29.430 29.700 -0.068 0.000 0.799 88 E HN 0.297 nan 8.360 nan 0.000 0.518 89 K N 1.070 121.410 120.400 -0.100 0.000 3.653 89 K HA -0.201 4.118 4.320 -0.001 0.000 0.275 89 K C -0.336 176.305 176.600 0.069 0.000 0.962 89 K CA 0.724 57.014 56.287 0.006 0.000 0.773 89 K CB -1.323 31.207 32.500 0.051 0.000 1.463 89 K HN 0.408 nan 8.250 nan 0.000 0.450 93 V N 2.487 122.432 119.914 0.052 0.000 2.448 93 V HA 0.451 4.571 4.120 -0.001 0.000 0.295 93 V C -0.204 175.924 176.094 0.057 0.000 1.025 93 V CA -0.637 61.695 62.300 0.054 0.000 0.859 93 V CB 1.729 33.586 31.823 0.058 0.000 0.988 93 V HN 0.644 nan 8.190 nan 0.000 0.431 94 N N 5.014 123.744 118.700 0.050 0.000 2.354 94 N HA 0.686 5.426 4.740 -0.001 0.000 0.287 94 N C -0.939 174.590 175.510 0.031 0.000 1.016 94 N CA -0.673 52.403 53.050 0.043 0.000 0.871 94 N CB 1.327 39.835 38.487 0.034 0.000 1.299 94 N HN 0.680 nan 8.380 nan 0.000 0.482 95 L N 0.319 121.556 121.223 0.024 0.000 2.303 95 L HA 0.795 5.135 4.340 -0.001 0.000 0.266 95 L C -0.405 176.436 176.870 -0.049 0.000 1.011 95 L CA -0.904 53.922 54.840 -0.023 0.000 0.818 95 L CB 1.786 43.829 42.059 -0.027 0.000 1.326 95 L HN 0.743 nan 8.230 nan 0.000 0.435 96 K N -0.330 120.014 120.400 -0.093 0.000 2.522 96 K HA 0.799 5.119 4.320 -0.001 0.000 0.270 96 K C -0.341 176.196 176.600 -0.105 0.000 0.926 96 K CA -0.459 55.781 56.287 -0.078 0.000 0.730 96 K CB 0.540 33.016 32.500 -0.041 0.000 1.418 96 K HN 1.270 nan 8.250 nan 0.000 0.337 97 G N 0.277 109.033 108.800 -0.074 0.000 2.690 97 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.686 97 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.686 97 G C -0.457 174.400 174.900 -0.071 0.000 1.277 97 G CA 0.139 45.195 45.100 -0.074 0.000 0.799 97 G HN 0.695 nan 8.290 nan 0.000 0.613 98 D N 0.337 120.703 120.400 -0.056 0.000 2.133 98 D HA -0.034 4.606 4.640 -0.001 0.000 0.192 98 D C 1.397 177.664 176.300 -0.055 0.000 1.001 98 D CA 1.690 55.663 54.000 -0.046 0.000 0.844 98 D CB -0.086 40.693 40.800 -0.036 0.000 0.944 98 D HN 0.627 nan 8.370 nan 0.000 0.447 102 I N 1.882 122.438 120.570 -0.023 0.000 3.241 102 I HA 0.189 4.358 4.170 -0.001 0.000 0.280 102 I C 1.561 177.672 176.117 -0.011 0.000 1.320 102 I CA 0.877 62.169 61.300 -0.013 0.000 1.413 102 I CB -0.818 37.177 38.000 -0.007 0.000 1.060 102 I HN 0.165 nan 8.210 nan 0.000 0.500 103 L N -0.134 121.074 121.223 -0.025 0.000 2.872 103 L HA 0.118 4.457 4.340 -0.001 0.000 0.245 103 L C 1.881 178.721 176.870 -0.051 0.000 1.211 103 L CA -0.362 54.459 54.840 -0.033 0.000 1.013 103 L CB 0.274 42.307 42.059 -0.044 0.000 1.326 103 L HN -0.001 nan 8.230 nan 0.000 0.525 104 I N 1.303 121.855 120.570 -0.031 0.000 2.044 104 I HA -0.236 3.933 4.170 -0.001 0.000 0.234 104 I C 2.593 178.706 176.117 -0.007 0.000 1.031 104 I CA 2.130 63.418 61.300 -0.020 0.000 1.305 104 I CB -1.477 36.524 38.000 0.002 0.000 1.026 104 I HN 0.279 nan 8.210 nan 0.000 0.392 105 G N -0.128 108.679 108.800 0.011 0.000 2.432 105 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.219 105 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.219 105 G C 1.839 176.753 174.900 0.025 0.000 1.135 105 G CA 0.783 45.901 45.100 0.030 0.000 0.767 105 G HN 0.358 nan 8.290 nan 0.000 0.550 106 K N -0.405 119.994 120.400 -0.001 0.000 2.044 106 K HA 0.194 4.513 4.320 -0.001 0.000 0.204 106 K C 2.233 178.819 176.600 -0.025 0.000 1.049 106 K CA 0.266 56.553 56.287 -0.001 0.000 0.945 106 K CB -0.137 32.361 32.500 -0.002 0.000 0.724 106 K HN 0.078 nan 8.250 nan 0.000 0.440 107 R N -0.152 120.287 120.500 -0.101 0.000 2.320 107 R HA -0.360 3.979 4.340 -0.001 0.000 0.194 107 R C 2.135 178.358 176.300 -0.128 0.000 1.075 107 R CA 2.335 58.295 56.100 -0.232 0.000 0.442 107 R CB -1.550 28.376 30.300 -0.623 0.000 0.754 107 R HN 0.479 nan 8.270 nan 0.000 0.265 108 G N -0.532 108.246 108.800 -0.037 0.000 2.649 108 G HA2 -0.392 3.568 3.960 -0.001 0.000 0.220 108 G HA3 -0.392 3.568 3.960 -0.001 0.000 0.220 108 G C 1.200 176.162 174.900 0.104 0.000 1.189 108 G CA 1.402 46.583 45.100 0.135 0.000 0.777 108 G HN 0.475 nan 8.290 nan 0.000 0.602 109 Q N -0.394 119.462 119.800 0.093 0.000 2.002 109 Q HA -0.156 4.183 4.340 -0.001 0.000 0.204 109 Q C 2.911 178.952 176.000 0.068 0.000 0.988 109 Q CA 2.101 57.959 55.803 0.093 0.000 0.843 109 Q CB -1.038 27.737 28.738 0.062 0.000 0.908 109 Q HN 0.620 nan 8.270 nan 0.000 0.420 110 T N 0.590 115.168 114.554 0.040 0.000 2.684 110 T HA -0.150 4.199 4.350 -0.001 0.000 0.267 110 T C 2.054 176.779 174.700 0.041 0.000 1.036 110 T CA 1.058 63.178 62.100 0.033 0.000 1.148 110 T CB -0.269 68.613 68.868 0.022 0.000 0.863 110 T HN 0.189 nan 8.240 nan 0.000 0.436 111 L N 0.485 121.728 121.223 0.033 0.000 2.042 111 L HA -0.100 4.240 4.340 -0.001 0.000 0.210 111 L C 2.680 179.584 176.870 0.056 0.000 1.076 111 L CA 1.881 56.749 54.840 0.047 0.000 0.749 111 L CB -0.484 41.599 42.059 0.040 0.000 0.893 111 L HN 0.312 nan 8.230 nan 0.000 0.432 112 D N -0.889 119.543 120.400 0.053 0.000 2.144 112 D HA -0.126 4.514 4.640 -0.001 0.000 0.200 112 D C 2.357 178.710 176.300 0.087 0.000 0.978 112 D CA 1.329 55.353 54.000 0.040 0.000 0.833 112 D CB 0.040 40.855 40.800 0.025 0.000 0.961 112 D HN 0.210 nan 8.370 nan 0.000 0.470 113 S N 0.322 116.076 115.700 0.091 0.000 2.383 113 S HA -0.026 4.444 4.470 -0.001 0.000 0.227 113 S C 2.216 176.893 174.600 0.128 0.000 1.026 113 S CA 0.384 58.651 58.200 0.110 0.000 0.981 113 S CB -0.114 63.132 63.200 0.077 0.000 0.818 113 S HN 0.237 nan 8.310 nan 0.000 0.472 114 L N 1.308 122.581 121.223 0.084 0.000 2.027 114 L HA -0.156 4.184 4.340 -0.001 0.000 0.206 114 L C 2.911 179.846 176.870 0.110 0.000 1.074 114 L CA 1.357 56.242 54.840 0.076 0.000 0.745 114 L CB -0.572 41.498 42.059 0.018 0.000 0.898 114 L HN 0.378 nan 8.230 nan 0.000 0.433 115 Q N -0.881 118.978 119.800 0.098 0.000 2.152 115 Q HA -0.291 4.049 4.340 -0.001 0.000 0.206 115 Q C 2.166 178.226 176.000 0.100 0.000 0.985 115 Q CA 2.117 57.971 55.803 0.085 0.000 0.863 115 Q CB -0.171 28.607 28.738 0.067 0.000 0.904 115 Q HN 0.442 nan 8.270 nan 0.000 0.422 116 Y N 0.560 120.868 120.300 0.012 0.000 2.109 116 Y HA -0.194 4.356 4.550 -0.001 0.000 0.285 116 Y C 1.848 177.734 175.900 -0.024 0.000 1.131 116 Y CA 1.666 59.768 58.100 0.003 0.000 1.121 116 Y CB -0.432 38.041 38.460 0.022 0.000 0.987 116 Y HN 0.063 nan 8.280 nan 0.000 0.495 117 L N -0.990 120.226 121.223 -0.011 0.000 2.081 117 L HA -0.241 4.099 4.340 -0.001 0.000 0.212 117 L C 2.525 179.166 176.870 -0.383 0.000 1.080 117 L CA 1.317 56.059 54.840 -0.165 0.000 0.754 117 L CB -1.097 41.035 42.059 0.121 0.000 0.893 117 L HN 0.187 nan 8.230 nan 0.000 0.433 118 V N -0.910 118.898 119.914 -0.177 0.000 2.358 118 V HA -0.289 3.830 4.120 -0.001 0.000 0.246 118 V C 2.801 178.711 176.094 -0.308 0.000 1.047 118 V CA 2.065 64.208 62.300 -0.261 0.000 1.035 118 V CB 0.289 32.119 31.823 0.011 0.000 0.658 118 V HN 0.607 nan 8.190 nan 0.000 0.452 119 S N -0.552 115.002 115.700 -0.244 0.000 2.365 119 S HA -0.208 4.262 4.470 -0.001 0.000 0.225 119 S C 2.121 176.525 174.600 -0.327 0.000 1.039 119 S CA 1.990 60.041 58.200 -0.248 0.000 1.033 119 S CB -0.517 62.575 63.200 -0.181 0.000 0.887 119 S HN 0.467 nan 8.310 nan 0.000 0.447 120 L N 1.476 122.421 121.223 -0.463 0.000 1.997 120 L HA -0.104 4.236 4.340 -0.001 0.000 0.216 120 L C 2.556 179.210 176.870 -0.361 0.000 1.074 120 L CA 2.035 56.608 54.840 -0.446 0.000 0.763 120 L CB -1.316 40.414 42.059 -0.548 0.000 0.890 120 L HN 0.319 nan 8.230 nan 0.000 0.434 121 V N -0.905 118.728 119.914 -0.469 0.000 2.307 121 V HA -0.247 3.873 4.120 -0.001 0.000 0.245 121 V C 2.631 178.549 176.094 -0.293 0.000 1.045 121 V CA 1.381 63.419 62.300 -0.436 0.000 1.024 121 V CB -0.149 31.261 31.823 -0.688 0.000 0.651 121 V HN 0.259 nan 8.190 nan 0.000 0.449 122 V N 0.633 120.378 119.914 -0.282 0.000 2.343 122 V HA -0.248 3.871 4.120 -0.001 0.000 0.247 122 V C 2.201 178.180 176.094 -0.192 0.000 1.051 122 V CA 2.142 64.307 62.300 -0.224 0.000 1.036 122 V CB -0.788 30.897 31.823 -0.230 0.000 0.654 122 V HN 0.604 nan 8.190 nan 0.000 0.451 123 N N -0.210 118.377 118.700 -0.189 0.000 2.354 123 N HA -0.121 4.618 4.740 -0.001 0.000 0.179 123 N C 1.859 177.311 175.510 -0.096 0.000 1.021 123 N CA 0.835 53.803 53.050 -0.137 0.000 0.887 123 N CB -0.089 38.334 38.487 -0.107 0.000 0.974 123 N HN 0.476 nan 8.380 nan 0.000 0.437 124 K N 0.961 121.293 120.400 -0.114 0.000 2.015 124 K HA -0.029 4.290 4.320 -0.001 0.000 0.216 124 K C 1.188 177.744 176.600 -0.073 0.000 1.052 124 K CA 1.316 57.549 56.287 -0.090 0.000 0.937 124 K CB -0.051 32.381 32.500 -0.113 0.000 0.719 124 K HN -0.057 nan 8.250 nan 0.000 0.446 125 S N 0.070 115.717 115.700 -0.088 0.000 2.906 125 S HA 0.060 4.530 4.470 -0.001 0.000 0.234 125 S C -0.317 174.245 174.600 -0.064 0.000 0.973 125 S CA -0.159 57.998 58.200 -0.071 0.000 1.036 125 S CB 0.078 63.229 63.200 -0.082 0.000 0.798 125 S HN 0.200 nan 8.310 nan 0.000 0.498 126 S N 0.092 115.759 115.700 -0.055 0.000 2.536 126 S HA 0.441 4.911 4.470 -0.001 0.000 0.271 126 S C 0.948 175.542 174.600 -0.010 0.000 1.134 126 S CA -0.460 57.718 58.200 -0.037 0.000 0.897 126 S CB 1.429 64.593 63.200 -0.060 0.000 1.094 126 S HN 0.296 nan 8.310 nan 0.000 0.473 127 S N 3.103 118.807 115.700 0.007 0.000 2.317 127 S HA 0.036 4.506 4.470 -0.001 0.000 0.212 127 S C 0.227 174.853 174.600 0.042 0.000 1.030 127 S CA 0.839 59.053 58.200 0.022 0.000 0.970 127 S CB -1.303 61.911 63.200 0.023 0.000 0.928 127 S HN 0.871 nan 8.310 nan 0.000 0.451 128 D N 1.152 121.580 120.400 0.048 0.000 2.414 128 D HA 0.170 4.809 4.640 -0.001 0.000 0.242 128 D C -0.420 175.934 176.300 0.091 0.000 1.129 128 D CA -0.495 53.551 54.000 0.076 0.000 0.885 128 D CB -0.098 40.743 40.800 0.069 0.000 1.198 128 D HN 0.495 nan 8.370 nan 0.000 0.437 129 Y N 2.244 122.553 120.300 0.015 0.000 2.465 129 Y HA 0.236 4.785 4.550 -0.001 0.000 0.331 129 Y C -0.683 175.234 175.900 0.027 0.000 1.102 129 Y CA -0.696 57.410 58.100 0.011 0.000 1.358 129 Y CB 0.331 38.797 38.460 0.009 0.000 1.213 129 Y HN 0.230 nan 8.280 nan 0.000 0.525 130 I N 7.950 128.092 120.570 -0.714 0.000 2.336 130 I HA 0.297 4.467 4.170 -0.001 0.000 0.292 130 I C -0.338 175.271 176.117 -0.847 0.000 0.991 130 I CA -0.876 60.102 61.300 -0.536 0.000 1.227 130 I CB 1.353 39.189 38.000 -0.274 0.000 1.366 130 I HN 0.647 nan 8.210 nan 0.000 0.466 131 R N 5.646 125.873 120.500 -0.455 0.000 2.204 131 R HA 0.567 4.906 4.340 -0.001 0.000 0.341 131 R C -0.570 175.683 176.300 -0.078 0.000 1.035 131 R CA -0.544 55.423 56.100 -0.220 0.000 0.887 131 R CB 1.118 31.458 30.300 0.067 0.000 1.114 131 R HN 0.444 nan 8.270 nan 0.000 0.473 132 V N 1.299 121.165 119.914 -0.080 0.000 2.459 132 V HA 0.515 4.635 4.120 -0.001 0.000 0.295 132 V C -0.804 175.292 176.094 0.002 0.000 1.029 132 V CA -0.883 61.395 62.300 -0.037 0.000 0.874 132 V CB 1.628 33.403 31.823 -0.081 0.000 0.985 132 V HN 0.753 nan 8.190 nan 0.000 0.438 133 K N 5.784 126.197 120.400 0.022 0.000 2.292 133 K HA 0.648 4.968 4.320 -0.001 0.000 0.257 133 K C -1.356 175.267 176.600 0.039 0.000 0.940 133 K CA -0.770 55.535 56.287 0.031 0.000 0.811 133 K CB 2.614 35.134 32.500 0.034 0.000 1.120 133 K HN 0.679 nan 8.250 nan 0.000 0.428 134 L N 1.937 123.187 121.223 0.045 0.000 2.317 134 L HA 0.493 4.832 4.340 -0.001 0.000 0.281 134 L C -1.219 175.691 176.870 0.068 0.000 1.024 134 L CA 0.269 55.146 54.840 0.061 0.000 0.810 134 L CB 1.230 43.332 42.059 0.071 0.000 1.240 134 L HN 0.732 nan 8.230 nan 0.000 0.427 135 D N 1.590 122.034 120.400 0.074 0.000 2.871 135 D HA 0.232 4.872 4.640 -0.001 0.000 0.209 135 D C -1.282 175.064 176.300 0.076 0.000 1.292 135 D CA -0.284 53.768 54.000 0.086 0.000 0.869 135 D CB 1.650 42.501 40.800 0.085 0.000 1.663 135 D HN 0.523 nan 8.370 nan 0.000 0.557 136 T N 2.429 117.026 114.554 0.071 0.000 2.752 136 T HA 0.236 4.585 4.350 -0.001 0.000 0.295 136 T C 0.107 174.861 174.700 0.089 0.000 0.923 136 T CA -0.520 61.609 62.100 0.050 0.000 1.112 136 T CB 0.619 69.487 68.868 0.000 0.000 0.884 136 T HN 0.385 nan 8.240 nan 0.000 0.525 137 E N 2.321 122.559 120.200 0.064 0.000 2.183 137 E HA -0.285 4.064 4.350 -0.001 0.000 0.196 137 E C 0.757 177.410 176.600 0.089 0.000 1.364 137 E CA 0.474 56.912 56.400 0.063 0.000 0.700 137 E CB -1.593 28.139 29.700 0.053 0.000 1.106 137 E HN 0.916 nan 8.360 nan 0.000 0.347 138 N N -1.568 117.182 118.700 0.083 0.000 2.717 138 N HA -0.326 4.413 4.740 -0.001 0.000 0.248 138 N C 0.667 176.227 175.510 0.083 0.000 1.099 138 N CA 1.591 54.683 53.050 0.069 0.000 0.843 138 N CB -1.499 37.009 38.487 0.036 0.000 1.155 138 N HN 0.626 nan 8.380 nan 0.000 0.580 139 Y N 0.645 120.953 120.300 0.014 0.000 2.132 139 Y HA -0.324 4.226 4.550 -0.001 0.000 0.280 139 Y C 2.476 178.386 175.900 0.017 0.000 1.193 139 Y CA 2.773 60.883 58.100 0.016 0.000 1.157 139 Y CB -0.348 38.124 38.460 0.019 0.000 0.966 139 Y HN 0.258 nan 8.280 nan 0.000 0.511 140 R N 0.011 120.589 120.500 0.130 0.000 2.096 140 R HA -0.219 4.121 4.340 -0.001 0.000 0.240 140 R C 2.419 178.658 176.300 -0.100 0.000 1.139 140 R CA 1.886 58.012 56.100 0.044 0.000 0.952 140 R CB -0.318 30.036 30.300 0.090 0.000 0.854 140 R HN 0.376 nan 8.270 nan 0.000 0.436 141 E N 0.475 120.635 120.200 -0.067 0.000 2.046 141 E HA -0.156 4.193 4.350 -0.001 0.000 0.190 141 E C 1.997 178.525 176.600 -0.120 0.000 0.982 141 E CA 1.176 57.534 56.400 -0.070 0.000 0.800 141 E CB -0.007 29.674 29.700 -0.031 0.000 0.756 141 E HN 0.281 nan 8.360 nan 0.000 0.449 142 R N 0.215 120.627 120.500 -0.147 0.000 2.154 142 R HA -0.169 4.171 4.340 -0.001 0.000 0.248 142 R C 2.415 178.570 176.300 -0.242 0.000 1.155 142 R CA 1.361 57.360 56.100 -0.169 0.000 0.979 142 R CB -0.200 30.008 30.300 -0.154 0.000 0.869 142 R HN -0.062 nan 8.270 nan 0.000 0.452 143 R N 1.415 121.671 120.500 -0.407 0.000 2.093 143 R HA -0.054 4.285 4.340 -0.001 0.000 0.224 143 R C 1.861 178.056 176.300 -0.174 0.000 1.101 143 R CA 1.449 57.316 56.100 -0.388 0.000 0.979 143 R CB -0.247 29.698 30.300 -0.592 0.000 0.877 143 R HN 0.143 nan 8.270 nan 0.000 0.441 144 K N 0.498 120.818 120.400 -0.132 0.000 2.147 144 K HA -0.128 4.191 4.320 -0.001 0.000 0.205 144 K C 1.878 178.449 176.600 -0.049 0.000 1.049 144 K CA 1.544 57.796 56.287 -0.060 0.000 0.936 144 K CB -0.042 32.435 32.500 -0.038 0.000 0.722 144 K HN 0.159 nan 8.250 nan 0.000 0.446 145 E N -0.154 120.008 120.200 -0.064 0.000 2.028 145 E HA -0.149 4.200 4.350 -0.001 0.000 0.190 145 E C 1.794 178.370 176.600 -0.040 0.000 0.984 145 E CA 1.694 58.067 56.400 -0.046 0.000 0.800 145 E CB -0.065 29.606 29.700 -0.049 0.000 0.758 145 E HN 0.479 nan 8.360 nan 0.000 0.448 146 T N -0.855 113.666 114.554 -0.054 0.000 3.035 146 T HA -0.027 4.323 4.350 -0.001 0.000 0.268 146 T C 1.989 176.674 174.700 -0.025 0.000 1.109 146 T CA 0.516 62.593 62.100 -0.037 0.000 1.119 146 T CB -0.171 68.674 68.868 -0.038 0.000 0.900 146 T HN 0.098 nan 8.240 nan 0.000 0.503 147 L N 0.046 121.253 121.223 -0.028 0.000 2.095 147 L HA 0.126 4.465 4.340 -0.001 0.000 0.204 147 L C 2.977 179.842 176.870 -0.009 0.000 1.080 147 L CA 1.321 56.153 54.840 -0.013 0.000 0.759 147 L CB -0.431 41.623 42.059 -0.009 0.000 0.914 147 L HN 0.276 nan 8.230 nan 0.000 0.439 148 E N -0.354 119.840 120.200 -0.010 0.000 2.118 148 E HA -0.195 4.154 4.350 -0.001 0.000 0.195 148 E C 2.078 178.678 176.600 -0.001 0.000 0.992 148 E CA 1.745 58.143 56.400 -0.003 0.000 0.804 148 E CB -0.079 29.619 29.700 -0.003 0.000 0.741 148 E HN 0.391 nan 8.360 nan 0.000 0.458 149 T N 1.555 116.105 114.554 -0.007 0.000 2.708 149 T HA -0.144 4.205 4.350 -0.001 0.000 0.266 149 T C 1.808 176.508 174.700 0.000 0.000 1.037 149 T CA 0.735 62.831 62.100 -0.006 0.000 1.146 149 T CB -0.202 68.658 68.868 -0.013 0.000 0.865 149 T HN 0.155 nan 8.240 nan 0.000 0.435 150 L N 0.573 121.796 121.223 -0.000 0.000 2.046 150 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 150 L C 2.762 179.640 176.870 0.012 0.000 1.077 150 L CA 1.636 56.480 54.840 0.006 0.000 0.747 150 L CB -0.695 41.367 42.059 0.004 0.000 0.896 150 L HN 0.292 nan 8.230 nan 0.000 0.432 151 A N 0.284 123.108 122.820 0.006 0.000 1.851 151 A HA -0.300 4.019 4.320 -0.001 0.000 0.216 151 A C 2.229 179.828 177.584 0.025 0.000 1.195 151 A CA 2.218 54.260 52.037 0.007 0.000 0.622 151 A CB -0.584 18.416 19.000 -0.001 0.000 0.831 151 A HN 0.411 nan 8.150 nan 0.000 0.444 152 K N -0.163 120.253 120.400 0.027 0.000 2.113 152 K HA -0.160 4.160 4.320 -0.001 0.000 0.208 152 K C 1.837 178.480 176.600 0.073 0.000 1.047 152 K CA 1.780 58.093 56.287 0.043 0.000 0.928 152 K CB -0.291 32.226 32.500 0.029 0.000 0.716 152 K HN 0.659 nan 8.250 nan 0.000 0.446 153 N N 0.057 118.792 118.700 0.059 0.000 2.216 153 N HA -0.094 4.646 4.740 -0.001 0.000 0.183 153 N C 1.467 177.056 175.510 0.132 0.000 1.017 153 N CA 0.687 53.792 53.050 0.091 0.000 0.861 153 N CB 0.063 38.577 38.487 0.045 0.000 0.986 153 N HN 0.041 nan 8.380 nan 0.000 0.428 154 I N 1.660 122.277 120.570 0.078 0.000 2.315 154 I HA -0.117 4.053 4.170 -0.001 0.000 0.248 154 I C 2.612 178.765 176.117 0.060 0.000 1.117 154 I CA 0.585 61.923 61.300 0.063 0.000 1.404 154 I CB -1.696 36.325 38.000 0.034 0.000 1.071 154 I HN 0.031 nan 8.210 nan 0.000 0.419 155 A N 1.056 123.913 122.820 0.061 0.000 1.869 155 A HA -0.337 3.983 4.320 -0.001 0.000 0.218 155 A C 2.417 180.040 177.584 0.065 0.000 1.203 155 A CA 2.263 54.333 52.037 0.054 0.000 0.638 155 A CB -1.535 17.500 19.000 0.058 0.000 0.831 155 A HN 0.496 nan 8.150 nan 0.000 0.450 156 Y N 0.610 120.912 120.300 0.002 0.000 2.002 156 Y HA -0.372 4.178 4.550 -0.001 0.000 0.268 156 Y C 2.466 178.367 175.900 0.002 0.000 1.177 156 Y CA 2.920 61.022 58.100 0.002 0.000 1.111 156 Y CB -0.402 38.059 38.460 0.001 0.000 0.952 156 Y HN 0.345 nan 8.280 nan 0.000 0.491 157 K N -0.394 119.992 120.400 -0.024 0.000 2.044 157 K HA -0.203 4.116 4.320 -0.001 0.000 0.210 157 K C 1.947 178.460 176.600 -0.145 0.000 1.049 157 K CA 2.119 58.345 56.287 -0.102 0.000 0.927 157 K CB -0.518 32.021 32.500 0.065 0.000 0.713 157 K HN 0.333 nan 8.250 nan 0.000 0.443 158 V N 1.929 121.797 119.914 -0.077 0.000 2.295 158 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 158 V C 2.145 178.187 176.094 -0.086 0.000 1.049 158 V CA 2.325 64.589 62.300 -0.059 0.000 1.024 158 V CB -0.488 31.321 31.823 -0.022 0.000 0.648 158 V HN 0.516 nan 8.190 nan 0.000 0.447 159 K N 0.234 120.568 120.400 -0.110 0.000 2.365 159 K HA -0.086 4.233 4.320 -0.001 0.000 0.199 159 K C 1.999 178.505 176.600 -0.156 0.000 1.045 159 K CA 1.236 57.458 56.287 -0.108 0.000 0.962 159 K CB -0.340 32.112 32.500 -0.080 0.000 0.759 159 K HN 0.202 nan 8.250 nan 0.000 0.469 160 R N 0.537 120.884 120.500 -0.254 0.000 2.062 160 R HA -0.014 4.325 4.340 -0.001 0.000 0.226 160 R C 1.642 177.854 176.300 -0.146 0.000 1.125 160 R CA 1.855 57.797 56.100 -0.264 0.000 0.966 160 R CB -0.365 29.651 30.300 -0.473 0.000 0.861 160 R HN 0.596 nan 8.270 nan 0.000 0.433 161 T N -1.698 112.786 114.554 -0.116 0.000 3.118 161 T HA 0.072 4.422 4.350 -0.001 0.000 0.260 161 T C 0.930 175.598 174.700 -0.054 0.000 1.139 161 T CA 0.366 62.426 62.100 -0.067 0.000 1.085 161 T CB 0.050 68.890 68.868 -0.047 0.000 0.934 161 T HN 0.219 nan 8.240 nan 0.000 0.518 162 K N -0.417 119.945 120.400 -0.063 0.000 3.445 162 K HA -0.279 4.040 4.320 -0.001 0.000 0.316 162 K C 1.498 178.079 176.600 -0.031 0.000 1.278 162 K CA 1.209 57.469 56.287 -0.045 0.000 0.976 162 K CB -0.735 31.743 32.500 -0.037 0.000 1.238 162 K HN 0.479 nan 8.250 nan 0.000 0.430 163 R N 0.602 121.084 120.500 -0.030 0.000 0.619 163 R HA 0.218 4.557 4.340 -0.001 0.000 0.051 163 R C -0.014 176.278 176.300 -0.014 0.000 0.553 163 R CA 0.884 56.973 56.100 -0.019 0.000 2.162 163 R CB 0.448 30.738 30.300 -0.017 0.000 0.537 163 R HN 0.064 nan 8.270 nan 0.000 0.796 164 S N -0.735 114.960 115.700 -0.009 0.000 2.675 164 S HA 0.297 4.767 4.470 -0.001 0.000 0.297 164 S C -1.774 172.828 174.600 0.003 0.000 1.035 164 S CA -0.531 57.669 58.200 0.000 0.000 0.852 164 S CB 0.908 64.113 63.200 0.008 0.000 1.051 164 S HN 0.378 nan 8.310 nan 0.000 0.451 165 V N 2.755 122.674 119.914 0.009 0.000 2.876 165 V HA 0.903 5.022 4.120 -0.001 0.000 0.312 165 V C -0.717 175.386 176.094 0.015 0.000 1.085 165 V CA -0.270 62.032 62.300 0.004 0.000 0.945 165 V CB 2.237 34.059 31.823 -0.002 0.000 1.017 165 V HN 0.859 nan 8.190 nan 0.000 0.428 166 S N 5.732 121.425 115.700 -0.011 0.000 2.457 166 S HA 0.684 5.153 4.470 -0.001 0.000 0.289 166 S C -0.216 174.344 174.600 -0.067 0.000 1.163 166 S CA -0.382 57.801 58.200 -0.027 0.000 1.078 166 S CB 0.956 64.055 63.200 -0.168 0.000 0.987 166 S HN 0.667 nan 8.310 nan 0.000 0.482 167 L N 2.629 123.849 121.223 -0.004 0.000 2.475 167 L HA 0.231 4.570 4.340 -0.001 0.000 0.250 167 L C 1.085 177.937 176.870 -0.030 0.000 1.224 167 L CA -0.155 54.683 54.840 -0.003 0.000 0.821 167 L CB 0.135 42.212 42.059 0.030 0.000 1.141 167 L HN 0.608 nan 8.230 nan 0.000 0.494 168 E N 0.769 120.971 120.200 0.003 0.000 2.425 168 E HA 0.124 4.473 4.350 -0.001 0.000 0.258 168 E C -2.225 174.432 176.600 0.096 0.000 1.151 168 E CA -1.452 54.962 56.400 0.023 0.000 0.958 168 E CB -0.638 29.085 29.700 0.038 0.000 0.968 168 E HN 0.326 nan 8.360 nan 0.000 0.451 172 P HA -0.034 nan 4.420 nan 0.000 0.218 172 P C 0.649 177.860 177.300 -0.149 0.000 1.149 172 P CA 1.231 64.187 63.100 -0.240 0.000 0.817 172 P CB -0.102 31.341 31.700 -0.428 0.000 0.785 173 Y N 0.648 120.968 120.300 0.034 0.000 2.181 173 Y HA -0.175 4.375 4.550 -0.001 0.000 0.288 173 Y C 2.273 178.198 175.900 0.042 0.000 1.146 173 Y CA 0.891 59.015 58.100 0.039 0.000 1.164 173 Y CB -1.368 37.116 38.460 0.040 0.000 0.982 173 Y HN 0.122 nan 8.280 nan 0.000 0.515 174 E N 0.045 120.350 120.200 0.176 0.000 2.028 174 E HA -0.160 4.189 4.350 -0.001 0.000 0.190 174 E C 2.255 178.892 176.600 0.061 0.000 0.984 174 E CA 0.842 57.305 56.400 0.105 0.000 0.800 174 E CB -0.405 29.345 29.700 0.083 0.000 0.758 174 E HN 0.451 nan 8.360 nan 0.000 0.448 175 R N 0.781 121.306 120.500 0.043 0.000 2.119 175 R HA -0.132 4.207 4.340 -0.001 0.000 0.246 175 R C 2.532 178.894 176.300 0.103 0.000 1.146 175 R CA 1.141 57.253 56.100 0.020 0.000 0.962 175 R CB -0.290 30.043 30.300 0.056 0.000 0.863 175 R HN 0.073 nan 8.270 nan 0.000 0.442 176 R N 0.820 121.415 120.500 0.159 0.000 2.081 176 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 176 R C 2.256 178.637 176.300 0.134 0.000 1.131 176 R CA 1.307 57.522 56.100 0.191 0.000 0.960 176 R CB -0.335 30.056 30.300 0.152 0.000 0.856 176 R HN 0.265 nan 8.270 nan 0.000 0.436 177 I N 0.476 121.100 120.570 0.090 0.000 2.208 177 I HA -0.332 3.838 4.170 -0.001 0.000 0.245 177 I C 2.168 178.301 176.117 0.027 0.000 1.097 177 I CA 1.237 62.571 61.300 0.057 0.000 1.363 177 I CB -0.202 37.825 38.000 0.046 0.000 1.051 177 I HN 0.113 nan 8.210 nan 0.000 0.413 178 I N -0.097 120.461 120.570 -0.020 0.000 2.090 178 I HA -0.349 3.820 4.170 -0.001 0.000 0.236 178 I C 2.610 178.696 176.117 -0.052 0.000 1.064 178 I CA 1.603 62.857 61.300 -0.076 0.000 1.324 178 I CB -0.738 37.161 38.000 -0.167 0.000 1.044 178 I HN 0.216 nan 8.210 nan 0.000 0.399 179 H N 0.659 119.744 119.070 0.026 0.000 2.267 179 H HA -0.278 4.277 4.556 -0.001 0.000 0.291 179 H C 2.308 177.648 175.328 0.020 0.000 1.094 179 H CA 1.892 57.952 56.048 0.021 0.000 1.227 179 H CB -0.945 28.827 29.762 0.016 0.000 1.351 179 H HN 0.431 nan 8.280 nan 0.000 0.483 180 A N 1.389 124.301 122.820 0.153 0.000 1.909 180 A HA -0.298 4.021 4.320 -0.001 0.000 0.221 180 A C 2.787 180.406 177.584 0.059 0.000 1.223 180 A CA 3.049 55.137 52.037 0.086 0.000 0.658 180 A CB -1.272 17.770 19.000 0.070 0.000 0.831 180 A HN 0.541 nan 8.150 nan 0.000 0.462 181 A N -1.697 121.150 122.820 0.045 0.000 1.908 181 A HA 0.035 4.354 4.320 -0.001 0.000 0.218 181 A C 1.637 179.241 177.584 0.034 0.000 1.181 181 A CA 1.760 53.815 52.037 0.031 0.000 0.627 181 A CB -0.329 18.682 19.000 0.018 0.000 0.818 181 A HN 0.443 nan 8.150 nan 0.000 0.445 182 L N 0.053 121.300 121.223 0.040 0.000 2.653 182 L HA 0.120 4.460 4.340 -0.001 0.000 0.231 182 L C 1.999 178.900 176.870 0.052 0.000 1.153 182 L CA 0.959 55.824 54.840 0.042 0.000 0.933 182 L CB -0.845 41.238 42.059 0.040 0.000 1.175 182 L HN 0.696 nan 8.230 nan 0.000 0.473 183 Q N 0.179 120.013 119.800 0.057 0.000 2.152 183 Q HA -0.250 4.089 4.340 -0.001 0.000 0.206 183 Q C 1.163 177.185 176.000 0.037 0.000 0.985 183 Q CA 2.208 58.042 55.803 0.052 0.000 0.863 183 Q CB 0.245 29.012 28.738 0.048 0.000 0.904 183 Q HN 0.391 nan 8.270 nan 0.000 0.422 184 N N 0.585 119.304 118.700 0.031 0.000 2.322 184 N HA -0.007 4.732 4.740 -0.001 0.000 0.181 184 N C -0.694 174.831 175.510 0.024 0.000 1.088 184 N CA 0.185 53.250 53.050 0.025 0.000 0.885 184 N CB 0.291 38.790 38.487 0.021 0.000 1.013 184 N HN 0.226 nan 8.380 nan 0.000 0.472 185 D N 1.827 122.244 120.400 0.027 0.000 2.659 185 D HA -0.125 4.515 4.640 -0.001 0.000 0.264 185 D C 0.519 176.832 176.300 0.022 0.000 1.329 185 D CA 0.453 54.469 54.000 0.026 0.000 0.963 185 D CB 0.240 41.058 40.800 0.030 0.000 1.136 185 D HN 0.281 nan 8.370 nan 0.000 0.554 186 K N 2.792 123.203 120.400 0.019 0.000 2.795 186 K HA -0.012 4.308 4.320 -0.001 0.000 0.223 186 K C 0.910 177.518 176.600 0.013 0.000 0.965 186 K CA 1.326 57.622 56.287 0.015 0.000 1.092 186 K CB -1.212 31.297 32.500 0.014 0.000 0.900 186 K HN 0.709 nan 8.250 nan 0.000 0.483 187 Y N -3.201 117.107 120.300 0.013 0.000 2.861 187 Y HA 0.561 5.111 4.550 -0.001 0.000 0.284 187 Y C 0.154 176.058 175.900 0.007 0.000 1.006 187 Y CA 0.174 58.279 58.100 0.008 0.000 1.245 187 Y CB 0.052 38.514 38.460 0.004 0.000 1.415 187 Y HN 0.331 nan 8.280 nan 0.000 0.586 188 V N 0.536 120.458 119.914 0.013 0.000 3.120 188 V HA 0.788 4.908 4.120 -0.001 0.000 0.303 188 V C -0.940 175.169 176.094 0.025 0.000 1.238 188 V CA -0.511 61.798 62.300 0.015 0.000 1.008 188 V CB 1.925 33.756 31.823 0.013 0.000 1.064 188 V HN 1.123 nan 8.190 nan 0.000 0.434 189 V N 3.119 123.050 119.914 0.029 0.000 2.732 189 V HA 0.856 4.976 4.120 -0.001 0.000 0.310 189 V C -0.317 175.812 176.094 0.060 0.000 1.053 189 V CA 0.188 62.512 62.300 0.040 0.000 0.957 189 V CB 1.972 33.815 31.823 0.033 0.000 1.018 189 V HN 1.132 nan 8.190 nan 0.000 0.452 190 T N 5.807 120.416 114.554 0.092 0.000 2.772 190 T HA 0.555 4.904 4.350 -0.001 0.000 0.288 190 T C -0.540 174.284 174.700 0.208 0.000 0.994 190 T CA -0.655 61.544 62.100 0.166 0.000 0.951 190 T CB 0.227 69.248 68.868 0.255 0.000 0.933 190 T HN 1.101 nan 8.240 nan 0.000 0.447 191 R N 3.873 124.497 120.500 0.206 0.000 2.532 191 R HA 0.570 4.910 4.340 -0.001 0.000 0.297 191 R C -0.839 175.602 176.300 0.235 0.000 0.984 191 R CA -0.550 55.659 56.100 0.183 0.000 0.884 191 R CB 1.685 32.034 30.300 0.082 0.000 1.182 191 R HN 0.571 nan 8.270 nan 0.000 0.442 192 S N 2.208 118.066 115.700 0.263 0.000 2.580 192 S HA 0.268 4.737 4.470 -0.001 0.000 0.274 192 S C -0.858 173.735 174.600 -0.012 0.000 1.329 192 S CA -0.038 58.262 58.200 0.167 0.000 1.036 192 S CB 0.716 64.032 63.200 0.192 0.000 0.919 192 S HN 0.711 nan 8.310 nan 0.000 0.515 193 D N 0.196 120.501 120.400 -0.159 0.000 2.710 193 D HA 0.534 5.173 4.640 -0.001 0.000 0.276 193 D C -0.255 175.742 176.300 -0.503 0.000 1.267 193 D CA 0.739 54.580 54.000 -0.266 0.000 0.772 193 D CB 1.503 42.181 40.800 -0.204 0.000 1.299 193 D HN 0.918 nan 8.370 nan 0.000 0.421 194 G N 0.985 109.621 108.800 -0.273 0.000 2.549 194 G HA2 0.079 4.038 3.960 -0.001 0.000 0.404 194 G HA3 0.079 4.038 3.960 -0.001 0.000 0.404 194 G C -1.181 173.715 174.900 -0.007 0.000 1.292 194 G CA -0.449 44.581 45.100 -0.117 0.000 0.935 194 G HN 0.512 nan 8.290 nan 0.000 0.512 195 E N -0.188 120.072 120.200 0.100 0.000 2.241 195 E HA 0.563 4.913 4.350 -0.001 0.000 0.263 195 E C -0.272 176.371 176.600 0.072 0.000 0.882 195 E CA -0.666 55.784 56.400 0.083 0.000 0.769 195 E CB 1.476 31.242 29.700 0.110 0.000 1.185 195 E HN 0.614 nan 8.360 nan 0.000 0.415 196 E N 3.715 123.900 120.200 -0.026 0.000 2.653 196 E HA -0.057 4.293 4.350 -0.001 0.000 0.264 196 E C -1.661 174.803 176.600 -0.227 0.000 0.949 196 E CA -0.355 55.972 56.400 -0.120 0.000 0.953 196 E CB 0.548 30.184 29.700 -0.105 0.000 0.925 196 E HN 0.264 nan 8.360 nan 0.000 0.475 197 P HA 0.060 nan 4.420 nan 0.000 0.249 197 P C -0.534 176.385 177.300 -0.635 0.000 1.544 197 P CA 0.405 63.164 63.100 -0.568 0.000 0.932 197 P CB -0.096 31.239 31.700 -0.608 0.000 1.524 198 F N -0.944 119.031 119.950 0.041 0.000 2.698 198 F HA 0.312 4.839 4.527 -0.001 0.000 0.304 198 F C 1.242 177.118 175.800 0.127 0.000 1.108 198 F CA -0.781 57.273 58.000 0.089 0.000 1.263 198 F CB 0.460 39.512 39.000 0.088 0.000 1.013 198 F HN -0.299 nan 8.300 nan 0.000 0.532 199 R N 1.731 122.307 120.500 0.127 0.000 2.401 199 R HA 0.226 4.566 4.340 -0.001 0.000 0.299 199 R C -0.557 175.779 176.300 0.059 0.000 1.064 199 R CA 0.148 56.255 56.100 0.010 0.000 1.000 199 R CB 0.250 30.528 30.300 -0.037 0.000 0.973 199 R HN 0.404 nan 8.270 nan 0.000 0.438 200 H N -1.612 117.492 119.070 0.057 0.000 2.894 200 H HA 0.445 5.001 4.556 -0.001 0.000 0.368 200 H C -0.648 174.693 175.328 0.022 0.000 1.181 200 H CA -1.113 54.956 56.048 0.036 0.000 1.146 200 H CB 0.774 30.561 29.762 0.042 0.000 1.839 200 H HN 0.109 nan 8.280 nan 0.000 0.557 201 V N 1.868 121.844 119.914 0.102 0.000 2.732 201 V HA 0.214 4.334 4.120 -0.001 0.000 0.297 201 V C 0.213 176.385 176.094 0.130 0.000 1.060 201 V CA -0.451 61.861 62.300 0.020 0.000 1.038 201 V CB 0.803 32.510 31.823 -0.194 0.000 1.003 201 V HN 0.596 nan 8.190 nan 0.000 0.481 202 I N 4.842 125.476 120.570 0.108 0.000 2.410 202 I HA 0.429 4.599 4.170 -0.001 0.000 0.286 202 I C -0.393 175.762 176.117 0.064 0.000 1.009 202 I CA -0.288 61.078 61.300 0.109 0.000 1.111 202 I CB 1.448 39.523 38.000 0.124 0.000 1.262 202 I HN 0.368 nan 8.210 nan 0.000 0.443 203 I N 5.560 126.156 120.570 0.043 0.000 2.342 203 I HA 0.360 4.529 4.170 -0.001 0.000 0.291 203 I C 0.109 176.243 176.117 0.029 0.000 1.010 203 I CA -0.019 61.300 61.300 0.032 0.000 1.308 203 I CB 1.374 39.386 38.000 0.020 0.000 1.400 203 I HN 0.613 nan 8.210 nan 0.000 0.488 204 S N 6.147 121.864 115.700 0.027 0.000 2.549 204 S HA 0.522 4.992 4.470 -0.001 0.000 0.280 204 S C -0.726 173.881 174.600 0.012 0.000 1.109 204 S CA -0.905 57.307 58.200 0.019 0.000 0.905 204 S CB 2.250 65.464 63.200 0.024 0.000 1.081 204 S HN 0.447 nan 8.310 nan 0.000 0.477 205 L N 2.609 123.833 121.223 0.003 0.000 2.514 205 L HA 0.492 4.831 4.340 -0.001 0.000 0.280 205 L C 0.141 177.012 176.870 0.003 0.000 1.223 205 L CA 1.583 56.421 54.840 -0.002 0.000 0.864 205 L CB -0.530 41.523 42.059 -0.011 0.000 1.118 205 L HN 1.061 nan 8.230 nan 0.000 0.494 206 K N 0.000 120.402 120.400 0.003 0.000 2.780 206 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 206 K CA 0.000 56.289 56.287 0.004 0.000 0.838 206 K CB 0.000 32.502 32.500 0.003 0.000 1.064 206 K HN 0.000 nan 8.250 nan 0.000 0.543