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 1euj_1_A DATA FIRST_RESID 3 DATA SEQUENCE PIDVSRLDLR IGCIITARKH PDADSLYVEE VDVGEIAPRT VVSGLVNHVP DATA SEQUENCE LEQMQNRMVI LLCNLKPAKM RGVLSQAMVM CASSPEKIEI LAPPNGSVPG DATA SEQUENCE DRITFDAFPG EPDKELNPKK KIWEQIQPDL HTNDECVATY KGVPFEVKGK DATA SEQUENCE GVCRAQTMSN SGIK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.298 177.300 -0.003 0.000 1.155 3 P CA 0.000 63.108 63.100 0.013 0.000 0.800 3 P CB 0.000 31.715 31.700 0.026 0.000 0.726 4 I N 2.654 123.219 120.570 -0.008 0.000 2.310 4 I HA 0.502 4.682 4.170 0.017 0.000 0.287 4 I C -0.131 175.946 176.117 -0.067 0.000 1.073 4 I CA -0.314 60.964 61.300 -0.036 0.000 1.216 4 I CB 1.379 39.362 38.000 -0.027 0.000 1.415 4 I HN 0.728 nan 8.210 nan 0.000 0.480 5 D N 3.820 124.126 120.400 -0.157 0.000 2.652 5 D HA 0.107 4.757 4.640 0.017 0.000 0.285 5 D C 0.429 176.338 176.300 -0.652 0.000 1.173 5 D CA -0.777 53.000 54.000 -0.370 0.000 0.981 5 D CB 1.557 42.163 40.800 -0.324 0.000 1.440 5 D HN -0.014 nan 8.370 nan 0.000 0.485 6 V N 0.624 119.698 119.914 -1.400 0.000 2.828 6 V HA -0.215 3.915 4.120 0.017 0.000 0.260 6 V C 1.841 177.539 176.094 -0.660 0.000 1.101 6 V CA 2.829 64.360 62.300 -1.281 0.000 1.123 6 V CB -1.024 29.510 31.823 -2.149 0.000 0.704 6 V HN 0.703 nan 8.190 nan 0.000 0.493 7 S N -0.108 115.335 115.700 -0.429 0.000 2.469 7 S HA -0.169 4.311 4.470 0.017 0.000 0.238 7 S C 1.926 176.458 174.600 -0.113 0.000 0.998 7 S CA 0.707 58.815 58.200 -0.153 0.000 0.957 7 S CB -0.491 62.695 63.200 -0.023 0.000 0.764 7 S HN 0.611 nan 8.310 nan 0.000 0.514 8 R N 1.022 121.434 120.500 -0.147 0.000 2.148 8 R HA 0.226 4.576 4.340 0.017 0.000 0.227 8 R C 0.712 176.973 176.300 -0.065 0.000 1.103 8 R CA 0.290 56.339 56.100 -0.084 0.000 0.983 8 R CB -0.942 29.312 30.300 -0.077 0.000 0.874 8 R HN 0.488 nan 8.270 nan 0.000 0.451 9 L N 1.781 122.950 121.223 -0.092 0.000 2.371 9 L HA 0.126 4.477 4.340 0.017 0.000 0.272 9 L C 0.305 177.150 176.870 -0.042 0.000 1.124 9 L CA -0.424 54.383 54.840 -0.055 0.000 0.816 9 L CB 0.547 42.577 42.059 -0.049 0.000 1.129 9 L HN -0.162 nan 8.230 nan 0.000 0.448 10 D N 4.165 124.541 120.400 -0.040 0.000 2.485 10 D HA 0.334 4.984 4.640 0.017 0.000 0.221 10 D C -0.723 175.557 176.300 -0.033 0.000 1.112 10 D CA -0.213 53.768 54.000 -0.031 0.000 0.911 10 D CB 0.365 41.145 40.800 -0.033 0.000 1.019 10 D HN 0.272 nan 8.370 nan 0.000 0.516 11 L N 4.027 125.238 121.223 -0.019 0.000 2.264 11 L HA 0.532 4.882 4.340 0.017 0.000 0.289 11 L C 0.787 177.652 176.870 -0.008 0.000 1.044 11 L CA -0.525 54.309 54.840 -0.011 0.000 0.807 11 L CB 1.158 43.209 42.059 -0.013 0.000 1.192 11 L HN 0.079 nan 8.230 nan 0.000 0.425 12 R N 3.086 123.586 120.500 0.000 0.000 2.837 12 R HA 0.608 4.958 4.340 0.017 0.000 0.271 12 R C -1.076 175.232 176.300 0.013 0.000 0.993 12 R CA -1.156 54.944 56.100 0.000 0.000 0.931 12 R CB 2.425 32.720 30.300 -0.008 0.000 1.206 12 R HN 0.325 nan 8.270 nan 0.000 0.474 13 I N 1.039 121.615 120.570 0.010 0.000 2.519 13 I HA 0.430 4.610 4.170 0.017 0.000 0.287 13 I C 0.825 176.946 176.117 0.007 0.000 1.047 13 I CA 0.181 61.489 61.300 0.014 0.000 1.381 13 I CB 1.067 39.073 38.000 0.011 0.000 1.417 13 I HN 0.805 nan 8.210 nan 0.000 0.540 14 G N 4.038 112.843 108.800 0.008 0.000 2.695 14 G HA2 0.526 4.496 3.960 0.017 0.000 0.290 14 G HA3 0.526 4.496 3.960 0.017 0.000 0.290 14 G C -1.977 172.924 174.900 0.002 0.000 1.410 14 G CA -0.356 44.745 45.100 0.002 0.000 0.844 14 G HN 0.666 nan 8.290 nan 0.000 0.478 15 C N 0.996 120.295 119.300 -0.003 0.000 2.396 15 C HA 0.656 5.126 4.460 0.017 0.000 0.321 15 C C 0.087 175.071 174.990 -0.009 0.000 1.233 15 C CA -0.782 58.233 59.018 -0.005 0.000 1.440 15 C CB -0.429 27.307 27.740 -0.006 0.000 2.110 15 C HN 0.582 nan 8.230 nan 0.000 0.473 16 I N 7.872 128.434 120.570 -0.012 0.000 2.421 16 I HA 0.098 4.278 4.170 0.017 0.000 0.291 16 I C 1.112 177.213 176.117 -0.026 0.000 1.089 16 I CA 0.333 61.621 61.300 -0.020 0.000 1.354 16 I CB 0.777 38.760 38.000 -0.028 0.000 1.413 16 I HN 0.706 nan 8.210 nan 0.000 0.513 17 I N 3.721 124.276 120.570 -0.025 0.000 2.233 17 I HA -0.094 4.086 4.170 0.017 0.000 0.243 17 I C 1.180 177.276 176.117 -0.034 0.000 1.093 17 I CA 1.271 62.555 61.300 -0.025 0.000 1.380 17 I CB -0.091 37.896 38.000 -0.021 0.000 1.067 17 I HN 0.571 nan 8.210 nan 0.000 0.413 18 T N -0.482 114.048 114.554 -0.041 0.000 2.894 18 T HA 0.754 5.114 4.350 0.017 0.000 0.309 18 T C -1.833 172.823 174.700 -0.073 0.000 1.208 18 T CA -0.486 61.581 62.100 -0.054 0.000 1.016 18 T CB 1.649 70.492 68.868 -0.043 0.000 1.192 18 T HN 0.181 nan 8.240 nan 0.000 0.491 19 A N 3.225 125.979 122.820 -0.110 0.000 2.486 19 A HA 0.959 5.289 4.320 0.017 0.000 0.300 19 A C -0.800 176.681 177.584 -0.172 0.000 1.048 19 A CA -0.954 50.983 52.037 -0.167 0.000 0.696 19 A CB 1.449 20.271 19.000 -0.297 0.000 1.278 19 A HN 1.068 nan 8.150 nan 0.000 0.405 20 R N 0.951 121.382 120.500 -0.114 0.000 2.739 20 R HA 0.600 4.950 4.340 0.017 0.000 0.271 20 R C -1.209 175.166 176.300 0.126 0.000 1.010 20 R CA -1.010 55.071 56.100 -0.031 0.000 0.897 20 R CB 1.337 31.631 30.300 -0.011 0.000 1.236 20 R HN 0.506 nan 8.270 nan 0.000 0.466 21 K N 1.107 121.631 120.400 0.207 0.000 2.295 21 K HA 0.056 4.386 4.320 0.017 0.000 0.270 21 K C -0.425 176.297 176.600 0.203 0.000 1.011 21 K CA -0.361 56.112 56.287 0.310 0.000 0.953 21 K CB 0.547 33.185 32.500 0.230 0.000 0.956 21 K HN 0.544 nan 8.250 nan 0.000 0.477 22 H N 3.985 123.122 119.070 0.112 0.000 2.848 22 H HA 0.015 4.584 4.556 0.021 0.000 0.317 22 H C -1.392 173.962 175.328 0.043 0.000 1.046 22 H CA -1.390 54.697 56.048 0.063 0.000 1.470 22 H CB 0.996 30.785 29.762 0.045 0.000 1.483 22 H HN 0.397 nan 8.280 nan 0.000 0.548 23 P HA -0.133 nan 4.420 nan 0.000 0.222 23 P C -0.238 177.168 177.300 0.177 0.000 1.147 23 P CA 1.138 64.305 63.100 0.111 0.000 0.790 23 P CB 0.522 32.236 31.700 0.023 0.000 0.780 24 D N -0.431 120.195 120.400 0.376 0.000 2.623 24 D HA 0.417 5.067 4.640 0.017 0.000 0.252 24 D C -0.006 176.322 176.300 0.046 0.000 1.294 24 D CA -0.038 54.083 54.000 0.201 0.000 0.824 24 D CB 1.023 41.937 40.800 0.190 0.000 1.070 24 D HN 0.086 nan 8.370 nan 0.000 0.487 25 A N 0.898 123.735 122.820 0.028 0.000 2.483 25 A HA 0.149 4.480 4.320 0.017 0.000 0.298 25 A C 0.200 177.763 177.584 -0.036 0.000 1.052 25 A CA -0.563 51.407 52.037 -0.112 0.000 0.978 25 A CB 0.756 19.523 19.000 -0.389 0.000 1.506 25 A HN -0.192 nan 8.150 nan 0.000 0.388 26 D N 1.409 121.791 120.400 -0.031 0.000 2.309 26 D HA -0.117 4.533 4.640 0.017 0.000 0.212 26 D C 1.933 178.180 176.300 -0.088 0.000 0.968 26 D CA 1.900 55.879 54.000 -0.034 0.000 0.882 26 D CB 0.255 41.035 40.800 -0.032 0.000 0.918 26 D HN 0.694 nan 8.370 nan 0.000 0.503 27 S N -0.616 115.025 115.700 -0.099 0.000 2.593 27 S HA 0.112 4.592 4.470 0.017 0.000 0.217 27 S C 0.803 175.312 174.600 -0.152 0.000 0.966 27 S CA -0.238 57.885 58.200 -0.127 0.000 0.914 27 S CB 0.157 63.306 63.200 -0.086 0.000 0.776 27 S HN 0.052 nan 8.310 nan 0.000 0.523 28 L N 0.731 121.883 121.223 -0.118 0.000 2.354 28 L HA 0.592 4.942 4.340 0.017 0.000 0.269 28 L C -0.957 175.941 176.870 0.046 0.000 1.005 28 L CA -1.135 53.673 54.840 -0.053 0.000 0.819 28 L CB 1.563 43.620 42.059 -0.004 0.000 1.311 28 L HN 0.164 nan 8.230 nan 0.000 0.423 29 Y N 0.553 120.904 120.300 0.085 0.000 2.446 29 Y HA 0.586 5.149 4.550 0.021 0.000 0.338 29 Y C -0.329 175.616 175.900 0.076 0.000 1.055 29 Y CA -1.232 56.913 58.100 0.074 0.000 1.101 29 Y CB 2.656 41.147 38.460 0.052 0.000 1.221 29 Y HN 0.134 nan 8.280 nan 0.000 0.460 30 V N 3.243 123.290 119.914 0.223 0.000 2.409 30 V HA 0.328 4.458 4.120 0.017 0.000 0.291 30 V C -0.852 175.271 176.094 0.048 0.000 1.020 30 V CA -0.725 61.640 62.300 0.108 0.000 0.848 30 V CB 1.470 33.315 31.823 0.036 0.000 0.990 30 V HN 0.752 nan 8.190 nan 0.000 0.430 31 E N 2.956 123.178 120.200 0.036 0.000 2.277 31 E HA 0.615 4.975 4.350 0.017 0.000 0.266 31 E C -1.083 175.514 176.600 -0.005 0.000 0.901 31 E CA -0.829 55.570 56.400 -0.001 0.000 0.782 31 E CB 2.054 31.755 29.700 0.002 0.000 1.228 31 E HN 0.479 nan 8.360 nan 0.000 0.424 32 E N 1.270 121.460 120.200 -0.017 0.000 2.145 32 E HA 0.379 4.739 4.350 0.017 0.000 0.270 32 E C -1.109 175.482 176.600 -0.015 0.000 0.906 32 E CA -0.564 55.827 56.400 -0.015 0.000 0.761 32 E CB 1.806 31.495 29.700 -0.019 0.000 1.116 32 E HN 0.172 nan 8.360 nan 0.000 0.408 33 V N 2.388 122.295 119.914 -0.011 0.000 2.540 33 V HA 0.186 4.316 4.120 0.017 0.000 0.302 33 V C -0.173 175.915 176.094 -0.010 0.000 1.035 33 V CA -1.039 61.255 62.300 -0.010 0.000 0.873 33 V CB 2.154 33.972 31.823 -0.007 0.000 0.992 33 V HN 0.480 nan 8.190 nan 0.000 0.428 34 D N 3.376 123.770 120.400 -0.010 0.000 2.316 34 D HA 0.307 4.957 4.640 0.017 0.000 0.245 34 D C 0.160 176.455 176.300 -0.008 0.000 1.171 34 D CA -0.002 53.992 54.000 -0.009 0.000 0.856 34 D CB 1.722 42.517 40.800 -0.009 0.000 1.090 34 D HN 0.257 nan 8.370 nan 0.000 0.476 35 V N 3.126 123.035 119.914 -0.008 0.000 3.085 35 V HA 0.331 4.461 4.120 0.017 0.000 0.345 35 V C 1.580 177.669 176.094 -0.008 0.000 1.397 35 V CA 0.045 62.340 62.300 -0.008 0.000 1.165 35 V CB 0.133 31.949 31.823 -0.011 0.000 1.153 35 V HN 0.860 nan 8.190 nan 0.000 0.495 36 G N 0.836 109.632 108.800 -0.007 0.000 2.159 36 G HA2 -0.233 3.737 3.960 0.017 0.000 0.256 36 G HA3 -0.233 3.737 3.960 0.017 0.000 0.256 36 G C 0.049 174.945 174.900 -0.008 0.000 0.977 36 G CA 0.439 45.534 45.100 -0.007 0.000 0.652 36 G HN 0.555 nan 8.290 nan 0.000 0.531 37 E N -0.983 119.212 120.200 -0.008 0.000 2.302 37 E HA 0.624 4.984 4.350 0.017 0.000 0.255 37 E C 1.532 178.127 176.600 -0.008 0.000 1.099 37 E CA -0.786 55.609 56.400 -0.008 0.000 0.929 37 E CB 0.945 30.639 29.700 -0.010 0.000 1.203 37 E HN 0.078 nan 8.360 nan 0.000 0.459 38 I N 0.529 121.094 120.570 -0.008 0.000 2.226 38 I HA -0.179 4.001 4.170 0.017 0.000 0.245 38 I C 1.014 177.126 176.117 -0.008 0.000 1.100 38 I CA 0.918 62.213 61.300 -0.007 0.000 1.374 38 I CB -0.063 37.933 38.000 -0.007 0.000 1.057 38 I HN 0.347 nan 8.210 nan 0.000 0.413 39 A N 0.776 123.591 122.820 -0.008 0.000 2.356 39 A HA 0.646 4.976 4.320 0.017 0.000 0.323 39 A C -2.324 175.254 177.584 -0.009 0.000 1.119 39 A CA -1.371 50.661 52.037 -0.009 0.000 0.790 39 A CB 0.495 19.490 19.000 -0.008 0.000 1.273 39 A HN -0.064 nan 8.150 nan 0.000 0.452 40 P HA 0.333 nan 4.420 nan 0.000 0.274 40 P C -0.905 176.388 177.300 -0.010 0.000 1.246 40 P CA -0.260 62.834 63.100 -0.010 0.000 0.795 40 P CB 0.685 32.378 31.700 -0.011 0.000 1.006 41 R N -0.155 120.339 120.500 -0.011 0.000 2.604 41 R HA 0.490 4.840 4.340 0.017 0.000 0.287 41 R C -0.144 176.151 176.300 -0.008 0.000 0.970 41 R CA -0.552 55.542 56.100 -0.011 0.000 0.946 41 R CB 1.309 31.601 30.300 -0.013 0.000 1.127 41 R HN 0.424 nan 8.270 nan 0.000 0.473 42 T N 1.967 116.517 114.554 -0.006 0.000 2.799 42 T HA 0.387 4.747 4.350 0.017 0.000 0.286 42 T C -0.305 174.398 174.700 0.004 0.000 0.973 42 T CA -0.414 61.685 62.100 -0.001 0.000 1.035 42 T CB 1.259 70.126 68.868 -0.001 0.000 0.932 42 T HN 0.151 nan 8.240 nan 0.000 0.469 43 V N 3.429 123.351 119.914 0.013 0.000 2.789 43 V HA 0.529 4.659 4.120 0.017 0.000 0.311 43 V C -0.559 175.565 176.094 0.050 0.000 1.073 43 V CA -0.842 61.471 62.300 0.022 0.000 0.921 43 V CB 2.367 34.199 31.823 0.016 0.000 1.009 43 V HN 0.666 nan 8.190 nan 0.000 0.426 44 V N 2.918 122.867 119.914 0.058 0.000 2.378 44 V HA 0.603 4.733 4.120 0.017 0.000 0.288 44 V C -0.134 176.011 176.094 0.085 0.000 1.016 44 V CA -0.159 62.197 62.300 0.094 0.000 0.840 44 V CB 1.736 33.619 31.823 0.100 0.000 0.994 44 V HN 0.933 nan 8.190 nan 0.000 0.431 45 S N 2.771 118.543 115.700 0.120 0.000 2.521 45 S HA 0.604 5.085 4.470 0.017 0.000 0.295 45 S C 0.470 175.119 174.600 0.082 0.000 1.098 45 S CA -0.501 57.761 58.200 0.105 0.000 0.999 45 S CB 1.935 65.216 63.200 0.134 0.000 1.034 45 S HN 0.972 nan 8.310 nan 0.000 0.483 46 G N 1.684 110.510 108.800 0.043 0.000 3.343 46 G HA2 0.461 4.431 3.960 0.017 0.000 0.279 46 G HA3 0.461 4.431 3.960 0.017 0.000 0.279 46 G C 0.102 175.016 174.900 0.025 0.000 0.919 46 G CA -0.274 44.828 45.100 0.002 0.000 1.812 46 G HN 0.697 nan 8.290 nan 0.000 0.584 47 L N 1.593 122.791 121.223 -0.040 0.000 3.135 47 L HA 0.099 4.449 4.340 0.017 0.000 0.279 47 L C 1.955 178.731 176.870 -0.158 0.000 1.200 47 L CA -0.173 54.704 54.840 0.062 0.000 1.016 47 L CB 0.640 42.804 42.059 0.174 0.000 1.391 47 L HN 0.228 nan 8.230 nan 0.000 0.588 48 V N 0.531 120.077 119.914 -0.613 0.000 2.324 48 V HA -0.278 3.852 4.120 0.017 0.000 0.250 48 V C 1.714 177.642 176.094 -0.275 0.000 1.060 48 V CA 1.807 63.671 62.300 -0.727 0.000 1.042 48 V CB -0.437 31.008 31.823 -0.630 0.000 0.650 48 V HN 0.604 nan 8.190 nan 0.000 0.450 49 N N -0.985 117.544 118.700 -0.284 0.000 2.434 49 N HA -0.001 4.749 4.740 0.017 0.000 0.196 49 N C 1.033 176.191 175.510 -0.587 0.000 1.183 49 N CA 0.513 53.327 53.050 -0.394 0.000 0.849 49 N CB -0.002 38.210 38.487 -0.459 0.000 0.992 49 N HN 0.670 nan 8.380 nan 0.000 0.460 50 H N -1.690 117.367 119.070 -0.022 0.000 3.329 50 H HA 0.262 4.826 4.556 0.013 0.000 0.234 50 H C -0.166 175.190 175.328 0.046 0.000 0.957 50 H CA 0.185 56.240 56.048 0.012 0.000 1.066 50 H CB 1.557 31.326 29.762 0.012 0.000 1.435 50 H HN -0.139 nan 8.280 nan 0.000 0.513 51 V N 5.256 125.291 119.914 0.200 0.000 2.531 51 V HA 0.271 4.401 4.120 0.017 0.000 0.301 51 V C -2.236 173.995 176.094 0.229 0.000 1.034 51 V CA -1.713 60.705 62.300 0.197 0.000 0.865 51 V CB 2.651 34.605 31.823 0.218 0.000 0.995 51 V HN 0.059 nan 8.190 nan 0.000 0.424 52 P HA 0.095 nan 4.420 nan 0.000 0.271 52 P C 0.799 178.166 177.300 0.111 0.000 1.216 52 P CA -0.253 62.927 63.100 0.133 0.000 0.776 52 P CB 1.424 33.168 31.700 0.073 0.000 0.881 53 L N 3.649 124.933 121.223 0.101 0.000 2.051 53 L HA -0.239 4.111 4.340 0.017 0.000 0.214 53 L C 2.513 179.335 176.870 -0.079 0.000 1.076 53 L CA 2.197 56.992 54.840 -0.074 0.000 0.758 53 L CB -1.221 40.812 42.059 -0.044 0.000 0.890 53 L HN 0.561 nan 8.230 nan 0.000 0.433 54 E N -1.633 118.553 120.200 -0.022 0.000 2.160 54 E HA -0.313 4.048 4.350 0.017 0.000 0.195 54 E C 1.901 178.488 176.600 -0.022 0.000 0.991 54 E CA 1.426 57.812 56.400 -0.022 0.000 0.810 54 E CB -0.451 29.247 29.700 -0.004 0.000 0.742 54 E HN 0.559 nan 8.360 nan 0.000 0.466 55 Q N -0.744 119.051 119.800 -0.008 0.000 2.444 55 Q HA 0.115 4.465 4.340 0.017 0.000 0.206 55 Q C 1.499 177.489 176.000 -0.016 0.000 0.948 55 Q CA 0.556 56.359 55.803 0.000 0.000 0.946 55 Q CB 0.317 29.071 28.738 0.026 0.000 1.027 55 Q HN 0.323 nan 8.270 nan 0.000 0.513 56 M N -0.314 119.251 119.600 -0.058 0.000 2.466 56 M HA 0.061 4.551 4.480 0.017 0.000 0.265 56 M C 0.053 176.307 176.300 -0.077 0.000 1.122 56 M CA 0.608 55.855 55.300 -0.088 0.000 1.157 56 M CB -0.016 32.452 32.600 -0.220 0.000 1.352 56 M HN 0.037 nan 8.290 nan 0.000 0.464 57 Q N 2.047 121.803 119.800 -0.073 0.000 2.274 57 Q HA 0.047 4.397 4.340 0.017 0.000 0.280 57 Q C 0.061 176.040 176.000 -0.035 0.000 1.047 57 Q CA 0.242 56.011 55.803 -0.056 0.000 0.907 57 Q CB -0.209 28.499 28.738 -0.050 0.000 1.171 57 Q HN 0.292 nan 8.270 nan 0.000 0.381 58 N N 0.551 119.233 118.700 -0.030 0.000 2.714 58 N HA -0.211 4.539 4.740 0.017 0.000 0.250 58 N C -0.571 174.931 175.510 -0.015 0.000 1.117 58 N CA 0.913 53.951 53.050 -0.020 0.000 0.719 58 N CB -0.751 37.726 38.487 -0.017 0.000 1.081 58 N HN 0.474 nan 8.380 nan 0.000 0.557 59 R N 0.746 121.236 120.500 -0.016 0.000 2.340 59 R HA 0.273 4.623 4.340 0.017 0.000 0.300 59 R C 0.189 176.488 176.300 -0.002 0.000 1.069 59 R CA -0.057 56.039 56.100 -0.007 0.000 0.984 59 R CB 0.360 30.656 30.300 -0.007 0.000 1.003 59 R HN 0.019 nan 8.270 nan 0.000 0.459 60 M N 5.570 125.171 119.600 0.002 0.000 2.185 60 M HA 0.247 4.737 4.480 0.017 0.000 0.357 60 M C -0.366 175.940 176.300 0.011 0.000 1.260 60 M CA -0.413 54.891 55.300 0.005 0.000 1.124 60 M CB 0.815 33.418 32.600 0.005 0.000 1.600 60 M HN 0.548 nan 8.290 nan 0.000 0.467 61 V N 1.702 121.625 119.914 0.015 0.000 3.167 61 V HA 0.730 4.860 4.120 0.017 0.000 0.310 61 V C -0.725 175.390 176.094 0.034 0.000 1.207 61 V CA -1.063 61.251 62.300 0.025 0.000 1.059 61 V CB 2.538 34.375 31.823 0.024 0.000 1.079 61 V HN 0.700 nan 8.190 nan 0.000 0.446 62 I N 1.650 122.251 120.570 0.052 0.000 2.378 62 I HA 0.576 4.757 4.170 0.017 0.000 0.291 62 I C -0.923 175.231 176.117 0.062 0.000 0.992 62 I CA -0.426 60.921 61.300 0.077 0.000 1.154 62 I CB 1.680 39.766 38.000 0.144 0.000 1.315 62 I HN 0.449 nan 8.210 nan 0.000 0.448 63 L N 6.325 127.570 121.223 0.037 0.000 2.362 63 L HA 0.494 4.844 4.340 0.017 0.000 0.271 63 L C -0.761 176.093 176.870 -0.027 0.000 1.002 63 L CA -0.891 53.949 54.840 -0.000 0.000 0.818 63 L CB 2.109 44.161 42.059 -0.013 0.000 1.298 63 L HN 0.385 nan 8.230 nan 0.000 0.420 64 L N 2.037 123.208 121.223 -0.087 0.000 2.278 64 L HA 0.284 4.635 4.340 0.017 0.000 0.287 64 L C 0.122 176.914 176.870 -0.131 0.000 1.072 64 L CA 0.427 55.177 54.840 -0.150 0.000 0.819 64 L CB 0.930 42.784 42.059 -0.340 0.000 1.176 64 L HN 0.788 nan 8.230 nan 0.000 0.435 65 C N 2.890 122.134 119.300 -0.094 0.000 3.070 65 C HA 0.171 4.641 4.460 0.017 0.000 0.280 65 C C 1.436 176.384 174.990 -0.069 0.000 1.264 65 C CA 0.310 59.284 59.018 -0.072 0.000 1.690 65 C CB -1.443 26.270 27.740 -0.046 0.000 2.049 65 C HN 0.973 nan 8.230 nan 0.000 0.636 66 N N 0.068 118.720 118.700 -0.079 0.000 2.328 66 N HA 0.280 5.030 4.740 0.017 0.000 0.247 66 N C -0.227 175.243 175.510 -0.067 0.000 1.165 66 N CA -0.277 52.737 53.050 -0.060 0.000 0.873 66 N CB 0.212 38.673 38.487 -0.043 0.000 1.125 66 N HN 0.371 nan 8.380 nan 0.000 0.513 67 L N 0.893 122.058 121.223 -0.098 0.000 2.421 67 L HA 0.235 4.585 4.340 0.017 0.000 0.263 67 L C 0.657 177.491 176.870 -0.059 0.000 1.122 67 L CA -0.863 53.919 54.840 -0.096 0.000 0.804 67 L CB 1.146 43.106 42.059 -0.165 0.000 1.150 67 L HN 0.229 nan 8.230 nan 0.000 0.457 68 K N 2.703 123.080 120.400 -0.038 0.000 2.368 68 K HA 0.213 4.543 4.320 0.017 0.000 0.282 68 K C -2.265 174.320 176.600 -0.026 0.000 1.035 68 K CA -1.331 54.942 56.287 -0.023 0.000 0.973 68 K CB 0.723 33.218 32.500 -0.009 0.000 0.957 68 K HN 0.209 nan 8.250 nan 0.000 0.474 69 P HA 0.005 nan 4.420 nan 0.000 0.265 69 P C -1.547 175.747 177.300 -0.009 0.000 1.193 69 P CA 0.021 63.110 63.100 -0.018 0.000 0.765 69 P CB 1.087 32.779 31.700 -0.014 0.000 0.823 70 A N 2.592 125.408 122.820 -0.006 0.000 2.449 70 A HA 0.474 4.804 4.320 0.017 0.000 0.302 70 A C -0.737 176.854 177.584 0.011 0.000 1.048 70 A CA -0.826 51.213 52.037 0.003 0.000 0.708 70 A CB 1.298 20.300 19.000 0.003 0.000 1.274 70 A HN 0.392 nan 8.150 nan 0.000 0.410 71 K N 1.968 122.378 120.400 0.016 0.000 2.297 71 K HA 0.419 4.750 4.320 0.017 0.000 0.286 71 K C -0.775 175.845 176.600 0.032 0.000 1.053 71 K CA 0.077 56.380 56.287 0.027 0.000 0.940 71 K CB 0.658 33.174 32.500 0.026 0.000 1.019 71 K HN 0.608 nan 8.250 nan 0.000 0.475 72 M N 4.070 123.699 119.600 0.049 0.000 2.078 72 M HA 0.237 4.727 4.480 0.017 0.000 0.320 72 M C -0.266 176.081 176.300 0.079 0.000 0.969 72 M CA -0.503 54.826 55.300 0.048 0.000 0.929 72 M CB 1.366 33.997 32.600 0.053 0.000 1.504 72 M HN 0.526 nan 8.290 nan 0.000 0.419 73 R N 1.048 121.567 120.500 0.033 0.000 3.322 73 R HA -0.209 4.141 4.340 0.017 0.000 0.253 73 R C 0.733 177.138 176.300 0.175 0.000 0.987 73 R CA 0.865 56.985 56.100 0.033 0.000 0.666 73 R CB -3.014 27.170 30.300 -0.193 0.000 1.072 73 R HN 1.224 nan 8.270 nan 0.000 0.447 74 G N -2.486 106.381 108.800 0.112 0.000 2.159 74 G HA2 -0.318 3.652 3.960 0.017 0.000 0.256 74 G HA3 -0.318 3.652 3.960 0.017 0.000 0.256 74 G C 0.035 174.984 174.900 0.082 0.000 0.977 74 G CA 0.067 45.225 45.100 0.096 0.000 0.652 74 G HN 0.403 nan 8.290 nan 0.000 0.531 75 V N 1.015 120.991 119.914 0.103 0.000 2.531 75 V HA 0.616 4.746 4.120 0.017 0.000 0.301 75 V C 0.246 176.369 176.094 0.048 0.000 1.034 75 V CA -0.958 61.379 62.300 0.062 0.000 0.865 75 V CB 1.760 33.624 31.823 0.068 0.000 0.995 75 V HN 0.417 nan 8.190 nan 0.000 0.424 76 L N 4.586 125.824 121.223 0.026 0.000 2.456 76 L HA 0.344 4.694 4.340 0.017 0.000 0.277 76 L C 0.560 177.439 176.870 0.015 0.000 1.124 76 L CA 1.066 55.916 54.840 0.017 0.000 0.880 76 L CB 0.918 42.982 42.059 0.008 0.000 1.192 76 L HN 0.716 nan 8.230 nan 0.000 0.463 77 S N 3.820 119.529 115.700 0.014 0.000 2.438 77 S HA 0.320 4.800 4.470 0.017 0.000 0.293 77 S C 0.515 175.109 174.600 -0.010 0.000 1.141 77 S CA -0.463 57.742 58.200 0.008 0.000 1.080 77 S CB 0.669 63.876 63.200 0.012 0.000 0.978 77 S HN 0.812 nan 8.310 nan 0.000 0.479 78 Q N 2.772 122.563 119.800 -0.015 0.000 2.219 78 Q HA 0.495 4.845 4.340 0.017 0.000 0.209 78 Q C 0.094 176.070 176.000 -0.041 0.000 0.854 78 Q CA -0.187 55.600 55.803 -0.025 0.000 0.960 78 Q CB 0.798 29.525 28.738 -0.019 0.000 1.116 78 Q HN 0.672 nan 8.270 nan 0.000 0.500 79 A N 0.618 123.409 122.820 -0.048 0.000 2.515 79 A HA 0.708 5.038 4.320 0.017 0.000 0.292 79 A C -1.767 175.771 177.584 -0.076 0.000 1.065 79 A CA -0.768 51.227 52.037 -0.070 0.000 0.641 79 A CB 1.065 20.034 19.000 -0.051 0.000 1.306 79 A HN 0.136 nan 8.150 nan 0.000 0.441 80 M N 1.100 120.636 119.600 -0.108 0.000 2.326 80 M HA 0.438 4.928 4.480 0.017 0.000 0.306 80 M C -1.107 175.158 176.300 -0.059 0.000 1.054 80 M CA -0.793 54.446 55.300 -0.101 0.000 0.922 80 M CB 2.089 34.567 32.600 -0.202 0.000 1.632 80 M HN 0.421 nan 8.290 nan 0.000 0.436 81 V N 4.560 124.467 119.914 -0.011 0.000 2.461 81 V HA 0.274 4.404 4.120 0.017 0.000 0.275 81 V C 0.356 176.472 176.094 0.036 0.000 1.047 81 V CA -0.345 61.966 62.300 0.018 0.000 0.955 81 V CB 1.100 32.945 31.823 0.037 0.000 0.988 81 V HN 0.765 nan 8.190 nan 0.000 0.471 82 M N 4.549 124.185 119.600 0.061 0.000 2.185 82 M HA 0.331 4.821 4.480 0.017 0.000 0.357 82 M C -0.466 175.879 176.300 0.076 0.000 1.260 82 M CA 0.276 55.639 55.300 0.104 0.000 1.124 82 M CB 0.562 33.268 32.600 0.177 0.000 1.600 82 M HN 0.648 nan 8.290 nan 0.000 0.467 83 C N 1.829 121.174 119.300 0.074 0.000 2.802 83 C HA 0.829 5.300 4.460 0.017 0.000 0.307 83 C C 0.365 175.372 174.990 0.028 0.000 1.222 83 C CA -1.306 57.733 59.018 0.034 0.000 1.580 83 C CB 1.680 29.430 27.740 0.015 0.000 2.119 83 C HN 0.930 nan 8.230 nan 0.000 0.479 84 A N 2.097 124.916 122.820 -0.002 0.000 2.363 84 A HA 0.775 5.105 4.320 0.017 0.000 0.270 84 A C 0.157 177.734 177.584 -0.011 0.000 1.121 84 A CA 0.012 52.047 52.037 -0.005 0.000 0.800 84 A CB 0.245 19.234 19.000 -0.019 0.000 1.052 84 A HN 1.439 nan 8.150 nan 0.000 0.493 85 S N 0.967 116.665 115.700 -0.004 0.000 2.556 85 S HA 0.856 5.336 4.470 0.017 0.000 0.271 85 S C -0.536 174.055 174.600 -0.016 0.000 1.135 85 S CA 0.084 58.268 58.200 -0.026 0.000 0.858 85 S CB 1.527 64.707 63.200 -0.033 0.000 1.114 85 S HN 2.080 nan 8.310 nan 0.000 0.468 86 S N 0.267 115.952 115.700 -0.025 0.000 2.671 86 S HA 0.707 5.187 4.470 0.017 0.000 0.277 86 S C -2.433 172.162 174.600 -0.009 0.000 1.165 86 S CA -1.124 57.069 58.200 -0.011 0.000 0.822 86 S CB 0.992 64.189 63.200 -0.005 0.000 1.150 86 S HN 0.533 nan 8.310 nan 0.000 0.479 87 P HA -0.045 nan 4.420 nan 0.000 0.218 87 P C 0.732 178.053 177.300 0.035 0.000 1.149 87 P CA 1.289 64.399 63.100 0.017 0.000 0.817 87 P CB 0.019 31.727 31.700 0.014 0.000 0.785 88 E N 0.514 120.731 120.200 0.028 0.000 2.076 88 E HA -0.038 4.322 4.350 0.017 0.000 0.190 88 E C 0.893 177.530 176.600 0.061 0.000 0.979 88 E CA 0.833 57.257 56.400 0.041 0.000 0.807 88 E CB -0.100 29.616 29.700 0.026 0.000 0.761 88 E HN 0.469 nan 8.360 nan 0.000 0.454 89 K N -0.297 120.122 120.400 0.031 0.000 2.548 89 K HA 0.586 4.916 4.320 0.017 0.000 0.282 89 K C -1.282 175.281 176.600 -0.061 0.000 1.006 89 K CA -0.727 55.576 56.287 0.027 0.000 0.892 89 K CB 1.659 34.181 32.500 0.037 0.000 1.499 89 K HN -0.148 nan 8.250 nan 0.000 0.433 90 I N 0.629 121.136 120.570 -0.104 0.000 2.647 90 I HA 0.334 4.514 4.170 0.017 0.000 0.295 90 I C -1.133 174.953 176.117 -0.052 0.000 1.078 90 I CA -0.716 60.496 61.300 -0.148 0.000 1.048 90 I CB 2.467 40.254 38.000 -0.354 0.000 1.239 90 I HN 0.663 nan 8.210 nan 0.000 0.421 91 E N 5.488 125.669 120.200 -0.031 0.000 2.246 91 E HA 0.490 4.850 4.350 0.017 0.000 0.266 91 E C -1.093 175.505 176.600 -0.002 0.000 0.880 91 E CA -0.695 55.702 56.400 -0.006 0.000 0.762 91 E CB 2.752 32.449 29.700 -0.005 0.000 1.180 91 E HN 0.423 nan 8.360 nan 0.000 0.416 92 I N 4.261 124.838 120.570 0.013 0.000 2.533 92 I HA 0.046 4.226 4.170 0.017 0.000 0.284 92 I C 0.240 176.360 176.117 0.006 0.000 1.109 92 I CA -0.126 61.185 61.300 0.018 0.000 1.412 92 I CB 0.286 38.305 38.000 0.032 0.000 1.396 92 I HN 0.361 nan 8.210 nan 0.000 0.543 93 L N 6.313 127.536 121.223 -0.000 0.000 2.456 93 L HA 0.286 4.636 4.340 0.017 0.000 0.272 93 L C 0.544 177.410 176.870 -0.005 0.000 1.189 93 L CA -0.146 54.680 54.840 -0.023 0.000 0.846 93 L CB 0.429 42.460 42.059 -0.048 0.000 1.111 93 L HN 0.674 nan 8.230 nan 0.000 0.475 94 A N 5.862 128.673 122.820 -0.014 0.000 2.318 94 A HA 0.767 5.097 4.320 0.017 0.000 0.324 94 A C -2.380 175.205 177.584 0.002 0.000 1.170 94 A CA -1.556 50.480 52.037 -0.002 0.000 0.810 94 A CB 0.913 19.910 19.000 -0.003 0.000 1.198 94 A HN 0.444 nan 8.150 nan 0.000 0.484 95 P HA 0.367 nan 4.420 nan 0.000 0.276 95 P C -2.741 174.564 177.300 0.008 0.000 1.261 95 P CA -1.450 61.661 63.100 0.018 0.000 0.800 95 P CB 0.214 31.928 31.700 0.022 0.000 1.066 96 P HA 0.081 nan 4.420 nan 0.000 0.274 96 P C -0.269 177.032 177.300 0.002 0.000 1.237 96 P CA -0.125 62.976 63.100 0.003 0.000 0.793 96 P CB 0.309 32.010 31.700 0.002 0.000 0.977 97 N N 0.346 119.046 118.700 0.001 0.000 2.454 97 N HA 0.164 4.914 4.740 0.017 0.000 0.254 97 N C 1.587 177.096 175.510 -0.000 0.000 1.228 97 N CA 1.397 54.447 53.050 0.000 0.000 0.900 97 N CB -0.159 38.328 38.487 0.000 0.000 1.089 97 N HN 0.821 nan 8.380 nan 0.000 0.449 98 G N 0.371 109.171 108.800 -0.000 0.000 2.213 98 G HA2 -0.271 3.699 3.960 0.017 0.000 0.236 98 G HA3 -0.271 3.699 3.960 0.017 0.000 0.236 98 G C 0.043 174.942 174.900 -0.001 0.000 0.991 98 G CA 0.064 45.163 45.100 -0.001 0.000 0.629 98 G HN 0.568 nan 8.290 nan 0.000 0.517 99 S N 0.077 115.777 115.700 -0.000 0.000 2.572 99 S HA 0.570 5.050 4.470 0.017 0.000 0.279 99 S C 0.535 175.135 174.600 -0.000 0.000 1.341 99 S CA 0.290 58.490 58.200 0.000 0.000 1.043 99 S CB 1.832 65.034 63.200 0.004 0.000 0.887 99 S HN 1.617 nan 8.310 nan 0.000 0.516 100 V N 0.313 120.226 119.914 -0.001 0.000 3.040 100 V HA 0.668 4.798 4.120 0.017 0.000 0.312 100 V C -3.106 172.987 176.094 -0.002 0.000 1.115 100 V CA -3.253 59.046 62.300 -0.002 0.000 0.998 100 V CB 1.157 32.978 31.823 -0.003 0.000 1.042 100 V HN 0.492 nan 8.190 nan 0.000 0.433 101 P HA 0.327 nan 4.420 nan 0.000 0.262 101 P C 0.957 178.254 177.300 -0.004 0.000 1.182 101 P CA 2.116 65.214 63.100 -0.003 0.000 0.761 101 P CB 0.613 32.310 31.700 -0.004 0.000 0.795 102 G N 2.184 110.981 108.800 -0.004 0.000 2.232 102 G HA2 -0.181 3.789 3.960 0.017 0.000 0.226 102 G HA3 -0.181 3.789 3.960 0.017 0.000 0.226 102 G C 0.030 174.926 174.900 -0.007 0.000 0.996 102 G CA -0.411 44.685 45.100 -0.006 0.000 0.626 102 G HN 0.483 nan 8.290 nan 0.000 0.509 103 D N 1.458 121.855 120.400 -0.006 0.000 2.443 103 D HA 0.393 5.043 4.640 0.017 0.000 0.239 103 D C 0.976 177.270 176.300 -0.011 0.000 1.136 103 D CA 0.352 54.347 54.000 -0.008 0.000 0.879 103 D CB 0.487 41.283 40.800 -0.007 0.000 1.195 103 D HN 0.356 nan 8.370 nan 0.000 0.443 104 R N 1.884 122.373 120.500 -0.018 0.000 2.604 104 R HA 0.516 4.866 4.340 0.017 0.000 0.287 104 R C -0.025 176.246 176.300 -0.049 0.000 0.970 104 R CA -0.860 55.225 56.100 -0.025 0.000 0.946 104 R CB 1.406 31.694 30.300 -0.020 0.000 1.127 104 R HN 0.370 nan 8.270 nan 0.000 0.473 105 I N 1.821 122.348 120.570 -0.072 0.000 2.365 105 I HA 0.188 4.368 4.170 0.017 0.000 0.291 105 I C 0.646 176.635 176.117 -0.214 0.000 1.004 105 I CA -0.086 61.113 61.300 -0.170 0.000 1.311 105 I CB 1.645 39.518 38.000 -0.210 0.000 1.401 105 I HN 0.671 nan 8.210 nan 0.000 0.491 106 T N 2.029 116.398 114.554 -0.309 0.000 2.916 106 T HA 0.688 5.048 4.350 0.017 0.000 0.292 106 T C -0.781 173.664 174.700 -0.425 0.000 1.064 106 T CA -0.755 61.233 62.100 -0.187 0.000 1.011 106 T CB 1.725 70.561 68.868 -0.053 0.000 1.152 106 T HN 0.143 nan 8.240 nan 0.000 0.510 107 F N 0.356 120.327 119.950 0.035 0.000 2.529 107 F HA 0.417 4.954 4.527 0.017 0.000 0.320 107 F C 1.298 177.146 175.800 0.079 0.000 1.118 107 F CA -1.257 56.808 58.000 0.108 0.000 0.915 107 F CB 1.888 41.034 39.000 0.243 0.000 1.161 107 F HN 0.823 nan 8.300 nan 0.000 0.445 108 D N 2.562 123.074 120.400 0.187 0.000 2.116 108 D HA -0.208 4.442 4.640 0.017 0.000 0.193 108 D C 1.853 178.145 176.300 -0.014 0.000 0.998 108 D CA 2.054 56.095 54.000 0.070 0.000 0.836 108 D CB 0.275 41.103 40.800 0.047 0.000 0.951 108 D HN 0.561 nan 8.370 nan 0.000 0.449 109 A N -1.423 121.320 122.820 -0.128 0.000 2.275 109 A HA 0.232 4.562 4.320 0.017 0.000 0.212 109 A C -0.071 177.013 177.584 -0.833 0.000 1.201 109 A CA -0.236 51.494 52.037 -0.511 0.000 0.843 109 A CB -0.068 18.498 19.000 -0.724 0.000 0.873 109 A HN 0.257 nan 8.150 nan 0.000 0.492 110 F N 1.186 121.205 119.950 0.115 0.000 2.622 110 F HA 0.298 4.837 4.527 0.021 0.000 0.338 110 F C -2.379 173.453 175.800 0.052 0.000 1.334 110 F CA -2.187 55.844 58.000 0.053 0.000 1.179 110 F CB 1.111 40.090 39.000 -0.034 0.000 1.471 110 F HN 0.027 nan 8.300 nan 0.000 0.576 111 P HA 0.604 nan 4.420 nan 0.000 0.274 111 P C 0.124 177.475 177.300 0.084 0.000 1.246 111 P CA 0.069 63.227 63.100 0.096 0.000 0.795 111 P CB 2.006 33.736 31.700 0.049 0.000 1.006 112 G N 0.032 108.868 108.800 0.060 0.000 2.333 112 G HA2 0.104 4.074 3.960 0.017 0.000 0.330 112 G HA3 0.104 4.074 3.960 0.017 0.000 0.330 112 G C -1.631 173.286 174.900 0.028 0.000 1.465 112 G CA -0.673 44.451 45.100 0.040 0.000 0.996 112 G HN 0.439 nan 8.290 nan 0.000 0.655 113 E N 0.942 121.151 120.200 0.015 0.000 2.231 113 E HA 0.534 4.894 4.350 0.017 0.000 0.277 113 E C -1.897 174.701 176.600 -0.002 0.000 0.999 113 E CA -1.349 55.056 56.400 0.007 0.000 0.827 113 E CB 2.115 31.817 29.700 0.005 0.000 1.101 113 E HN 0.423 nan 8.360 nan 0.000 0.393 114 P HA 0.150 nan 4.420 nan 0.000 0.274 114 P C -0.501 176.790 177.300 -0.015 0.000 1.237 114 P CA -0.457 62.633 63.100 -0.017 0.000 0.793 114 P CB 0.767 32.456 31.700 -0.019 0.000 0.977 115 D N 0.825 121.215 120.400 -0.017 0.000 2.399 115 D HA 0.001 4.651 4.640 0.017 0.000 0.241 115 D C 1.326 177.618 176.300 -0.013 0.000 1.133 115 D CA -0.002 53.990 54.000 -0.012 0.000 0.890 115 D CB 0.723 41.518 40.800 -0.010 0.000 1.201 115 D HN 0.379 nan 8.370 nan 0.000 0.432 116 K N 0.743 121.137 120.400 -0.010 0.000 2.063 116 K HA -0.162 4.168 4.320 0.017 0.000 0.208 116 K C 0.263 176.855 176.600 -0.013 0.000 1.048 116 K CA 1.310 57.590 56.287 -0.010 0.000 0.928 116 K CB 0.287 32.782 32.500 -0.007 0.000 0.713 116 K HN 0.558 nan 8.250 nan 0.000 0.442 117 E N -0.075 120.118 120.200 -0.011 0.000 2.343 117 E HA 0.161 4.521 4.350 0.017 0.000 0.286 117 E C -1.459 175.137 176.600 -0.007 0.000 0.915 117 E CA -0.432 55.960 56.400 -0.013 0.000 0.784 117 E CB 1.097 30.790 29.700 -0.011 0.000 1.251 117 E HN 0.063 nan 8.360 nan 0.000 0.407 118 L N 3.662 124.881 121.223 -0.007 0.000 2.418 118 L HA 0.179 4.530 4.340 0.017 0.000 0.274 118 L C 0.568 177.448 176.870 0.016 0.000 1.135 118 L CA -0.333 54.513 54.840 0.010 0.000 0.870 118 L CB 0.170 42.242 42.059 0.023 0.000 1.154 118 L HN 0.467 nan 8.230 nan 0.000 0.462 119 N N 5.739 124.451 118.700 0.019 0.000 2.416 119 N HA 0.079 4.829 4.740 0.017 0.000 0.265 119 N C -1.706 173.822 175.510 0.030 0.000 1.195 119 N CA -1.570 51.492 53.050 0.019 0.000 0.943 119 N CB 1.357 39.853 38.487 0.015 0.000 1.115 119 N HN 0.275 nan 8.380 nan 0.000 0.481 120 P HA -0.128 nan 4.420 nan 0.000 0.217 120 P C 0.795 178.117 177.300 0.037 0.000 1.148 120 P CA 1.377 64.502 63.100 0.041 0.000 0.828 120 P CB 0.359 32.078 31.700 0.032 0.000 0.783 121 K N -0.348 120.067 120.400 0.026 0.000 2.211 121 K HA -0.069 4.261 4.320 0.017 0.000 0.203 121 K C 1.742 178.355 176.600 0.020 0.000 1.050 121 K CA 0.965 57.264 56.287 0.021 0.000 0.945 121 K CB -0.083 32.426 32.500 0.015 0.000 0.732 121 K HN 0.181 nan 8.250 nan 0.000 0.451 122 K N 0.491 120.905 120.400 0.023 0.000 2.426 122 K HA 0.025 4.355 4.320 0.017 0.000 0.193 122 K C -0.155 176.459 176.600 0.024 0.000 1.028 122 K CA 0.155 56.453 56.287 0.019 0.000 1.047 122 K CB 0.411 32.921 32.500 0.017 0.000 0.821 122 K HN -0.089 nan 8.250 nan 0.000 0.513 123 K N 0.550 120.973 120.400 0.038 0.000 3.148 123 K HA -0.203 4.127 4.320 0.017 0.000 0.267 123 K C 0.676 177.300 176.600 0.041 0.000 0.996 123 K CA 0.453 56.767 56.287 0.045 0.000 0.737 123 K CB -2.253 30.259 32.500 0.020 0.000 1.308 123 K HN 0.305 nan 8.250 nan 0.000 0.470 124 I N -1.077 119.532 120.570 0.065 0.000 2.202 124 I HA -0.228 3.952 4.170 0.017 0.000 0.242 124 I C 2.527 178.702 176.117 0.096 0.000 1.091 124 I CA 1.490 62.824 61.300 0.057 0.000 1.368 124 I CB -0.268 37.764 38.000 0.054 0.000 1.058 124 I HN 0.532 nan 8.210 nan 0.000 0.410 125 W N 2.632 123.915 121.300 -0.029 0.000 2.338 125 W HA -0.266 4.394 4.660 0.000 0.000 0.304 125 W C 1.974 178.487 176.519 -0.010 0.000 1.212 125 W CA 1.574 58.904 57.345 -0.025 0.000 1.264 125 W CB -0.064 29.388 29.460 -0.013 0.000 1.142 125 W HN 0.119 nan 8.180 nan 0.000 0.512 126 E N 0.493 120.584 120.200 -0.183 0.000 2.153 126 E HA -0.243 4.117 4.350 0.017 0.000 0.194 126 E C 2.147 178.596 176.600 -0.253 0.000 0.988 126 E CA 1.775 57.994 56.400 -0.302 0.000 0.811 126 E CB -0.608 29.029 29.700 -0.104 0.000 0.746 126 E HN 0.497 nan 8.360 nan 0.000 0.466 127 Q N -0.666 119.042 119.800 -0.154 0.000 2.331 127 Q HA 0.089 4.439 4.340 0.017 0.000 0.203 127 Q C 1.879 177.808 176.000 -0.118 0.000 0.944 127 Q CA 0.591 56.328 55.803 -0.111 0.000 0.892 127 Q CB 0.271 28.975 28.738 -0.057 0.000 0.983 127 Q HN 0.342 nan 8.270 nan 0.000 0.482 128 I N 0.078 120.552 120.570 -0.160 0.000 2.494 128 I HA -0.177 4.003 4.170 0.017 0.000 0.250 128 I C 2.543 178.556 176.117 -0.174 0.000 1.112 128 I CA 0.386 61.623 61.300 -0.106 0.000 1.438 128 I CB -0.192 37.738 38.000 -0.118 0.000 1.111 128 I HN 0.184 nan 8.210 nan 0.000 0.431 129 Q N 1.934 121.409 119.800 -0.541 0.000 2.156 129 Q HA -0.230 4.120 4.340 0.017 0.000 0.211 129 Q C -0.592 175.250 176.000 -0.263 0.000 0.995 129 Q CA 2.384 57.791 55.803 -0.660 0.000 0.877 129 Q CB -1.404 26.561 28.738 -1.287 0.000 0.920 129 Q HN 0.299 nan 8.270 nan 0.000 0.416 130 P HA -0.092 nan 4.420 nan 0.000 0.221 130 P C 0.198 177.476 177.300 -0.037 0.000 1.145 130 P CA 1.352 64.387 63.100 -0.108 0.000 0.795 130 P CB -0.094 31.540 31.700 -0.109 0.000 0.775 131 D N -1.446 118.944 120.400 -0.016 0.000 2.349 131 D HA 0.111 4.761 4.640 0.017 0.000 0.214 131 D C 0.465 176.821 176.300 0.094 0.000 1.063 131 D CA 0.198 54.190 54.000 -0.015 0.000 0.847 131 D CB 0.209 40.869 40.800 -0.234 0.000 0.933 131 D HN 0.228 nan 8.370 nan 0.000 0.513 132 L N 2.427 123.748 121.223 0.162 0.000 2.276 132 L HA 0.290 4.640 4.340 0.017 0.000 0.286 132 L C 0.181 177.168 176.870 0.195 0.000 1.061 132 L CA -0.209 54.762 54.840 0.219 0.000 0.807 132 L CB 0.753 42.981 42.059 0.283 0.000 1.177 132 L HN 0.113 nan 8.230 nan 0.000 0.429 133 H N 0.509 119.635 119.070 0.094 0.000 3.060 133 H HA 0.280 4.845 4.556 0.015 0.000 0.330 133 H C -1.093 174.238 175.328 0.005 0.000 1.305 133 H CA -0.913 55.151 56.048 0.027 0.000 1.209 133 H CB 1.082 30.847 29.762 0.005 0.000 1.913 133 H HN 0.488 nan 8.280 nan 0.000 0.534 134 T N 0.429 115.028 114.554 0.075 0.000 2.882 134 T HA 0.189 4.549 4.350 0.017 0.000 0.287 134 T C 0.529 175.294 174.700 0.110 0.000 1.014 134 T CA -0.684 61.419 62.100 0.006 0.000 1.049 134 T CB 1.120 69.980 68.868 -0.012 0.000 1.001 134 T HN 0.513 nan 8.240 nan 0.000 0.525 135 N N 0.211 118.941 118.700 0.050 0.000 2.322 135 N HA 0.133 4.883 4.740 0.017 0.000 0.270 135 N C 0.878 176.424 175.510 0.060 0.000 1.286 135 N CA -0.636 52.458 53.050 0.074 0.000 0.948 135 N CB 0.681 39.192 38.487 0.039 0.000 1.164 135 N HN 0.907 nan 8.380 nan 0.000 0.551 136 D N -0.227 120.204 120.400 0.051 0.000 2.269 136 D HA -0.055 4.595 4.640 0.017 0.000 0.208 136 D C 0.150 176.464 176.300 0.023 0.000 0.963 136 D CA 1.041 55.061 54.000 0.033 0.000 0.864 136 D CB 0.289 41.106 40.800 0.029 0.000 0.936 136 D HN 0.404 nan 8.370 nan 0.000 0.505 137 E N -1.247 118.966 120.200 0.022 0.000 2.444 137 E HA 0.221 4.581 4.350 0.017 0.000 0.191 137 E C 0.481 177.084 176.600 0.005 0.000 1.041 137 E CA 0.007 56.415 56.400 0.013 0.000 0.883 137 E CB -0.047 29.661 29.700 0.013 0.000 1.024 137 E HN 0.220 nan 8.360 nan 0.000 0.470 138 C N -0.958 118.345 119.300 0.005 0.000 4.593 138 C HA -0.153 4.317 4.460 0.017 0.000 0.263 138 C C 0.784 175.754 174.990 -0.033 0.000 1.378 138 C CA -0.148 58.864 59.018 -0.010 0.000 1.666 138 C CB -2.646 25.087 27.740 -0.011 0.000 1.603 138 C HN 0.207 nan 8.230 nan 0.000 0.704 139 V N 1.255 121.153 119.914 -0.028 0.000 2.555 139 V HA 0.514 4.644 4.120 0.017 0.000 0.286 139 V C 0.971 177.002 176.094 -0.106 0.000 1.044 139 V CA 0.748 63.018 62.300 -0.051 0.000 1.026 139 V CB 1.399 33.215 31.823 -0.012 0.000 0.981 139 V HN 0.681 nan 8.190 nan 0.000 0.480 140 A N 4.650 127.332 122.820 -0.231 0.000 2.450 140 A HA 0.616 4.946 4.320 0.017 0.000 0.255 140 A C 0.520 177.945 177.584 -0.265 0.000 1.096 140 A CA 0.398 52.143 52.037 -0.487 0.000 0.778 140 A CB 0.152 18.490 19.000 -1.103 0.000 1.031 140 A HN 1.093 nan 8.150 nan 0.000 0.494 141 T N -0.724 113.781 114.554 -0.081 0.000 2.841 141 T HA 0.568 4.928 4.350 0.017 0.000 0.296 141 T C -1.203 173.729 174.700 0.386 0.000 1.166 141 T CA -0.491 61.781 62.100 0.286 0.000 1.007 141 T CB 1.278 70.144 68.868 -0.002 0.000 1.253 141 T HN 0.983 nan 8.240 nan 0.000 0.511 142 Y N 1.252 121.710 120.300 0.264 0.000 2.338 142 Y HA 0.500 5.058 4.550 0.014 0.000 0.328 142 Y C 0.379 176.279 175.900 0.000 0.000 0.965 142 Y CA -1.004 57.096 58.100 0.000 0.000 1.208 142 Y CB 0.729 38.965 38.460 -0.374 0.000 1.132 142 Y HN 0.986 nan 8.280 nan 0.000 0.469 143 K N 4.868 124.980 120.400 -0.480 0.000 3.077 143 K HA -0.251 4.079 4.320 0.017 0.000 0.264 143 K C 0.979 177.581 176.600 0.004 0.000 1.008 143 K CA 1.013 57.152 56.287 -0.247 0.000 0.740 143 K CB -1.577 30.656 32.500 -0.445 0.000 1.273 143 K HN 1.358 nan 8.250 nan 0.000 0.477 144 G N -1.380 107.410 108.800 -0.017 0.000 2.234 144 G HA2 -0.332 3.638 3.960 0.017 0.000 0.260 144 G HA3 -0.332 3.638 3.960 0.017 0.000 0.260 144 G C 0.205 175.189 174.900 0.140 0.000 0.987 144 G CA 0.155 45.300 45.100 0.075 0.000 0.625 144 G HN 0.265 nan 8.290 nan 0.000 0.532 145 V N 2.937 123.000 119.914 0.248 0.000 2.408 145 V HA 0.399 4.529 4.120 0.017 0.000 0.267 145 V C -1.508 174.857 176.094 0.451 0.000 1.047 145 V CA -1.358 61.159 62.300 0.361 0.000 0.937 145 V CB 1.321 33.477 31.823 0.555 0.000 0.999 145 V HN 0.111 nan 8.190 nan 0.000 0.472 146 P HA 0.072 nan 4.420 nan 0.000 0.268 146 P C -0.491 176.942 177.300 0.222 0.000 1.205 146 P CA -0.205 63.051 63.100 0.261 0.000 0.771 146 P CB 0.246 32.021 31.700 0.126 0.000 0.858 147 F N 2.362 122.250 119.950 -0.104 0.000 2.502 147 F HA 0.128 4.663 4.527 0.014 0.000 0.371 147 F C 1.303 176.917 175.800 -0.310 0.000 1.083 147 F CA 0.492 58.252 58.000 -0.400 0.000 1.174 147 F CB -0.320 38.595 39.000 -0.142 0.000 1.096 147 F HN 0.240 nan 8.300 nan 0.000 0.545 148 E N 1.981 122.012 120.200 -0.282 0.000 2.195 148 E HA 0.512 4.873 4.350 0.017 0.000 0.271 148 E C -1.200 175.324 176.600 -0.126 0.000 0.923 148 E CA -0.901 55.416 56.400 -0.139 0.000 0.790 148 E CB 2.738 32.367 29.700 -0.118 0.000 1.155 148 E HN 0.189 nan 8.360 nan 0.000 0.402 149 V N 3.741 123.619 119.914 -0.060 0.000 2.284 149 V HA 0.129 4.259 4.120 0.017 0.000 0.274 149 V C -0.268 175.806 176.094 -0.033 0.000 1.023 149 V CA -0.855 61.419 62.300 -0.044 0.000 0.808 149 V CB 0.838 32.649 31.823 -0.020 0.000 1.035 149 V HN 0.563 nan 8.190 nan 0.000 0.445 150 K N 3.290 123.668 120.400 -0.037 0.000 2.477 150 K HA 0.239 4.569 4.320 0.017 0.000 0.275 150 K C 1.319 177.910 176.600 -0.016 0.000 1.054 150 K CA 1.468 57.740 56.287 -0.024 0.000 1.135 150 K CB -0.201 32.286 32.500 -0.021 0.000 0.854 150 K HN 1.047 nan 8.250 nan 0.000 0.484 151 G N 2.908 111.701 108.800 -0.012 0.000 2.184 151 G HA2 -0.351 3.619 3.960 0.017 0.000 0.264 151 G HA3 -0.351 3.619 3.960 0.017 0.000 0.264 151 G C 0.718 175.614 174.900 -0.007 0.000 0.975 151 G CA 0.800 45.895 45.100 -0.008 0.000 0.642 151 G HN 0.620 nan 8.290 nan 0.000 0.536 152 K N -0.933 119.462 120.400 -0.008 0.000 2.504 152 K HA 0.506 4.836 4.320 0.017 0.000 0.203 152 K C 1.154 177.752 176.600 -0.005 0.000 1.350 152 K CA 0.587 56.870 56.287 -0.006 0.000 0.953 152 K CB 1.478 33.975 32.500 -0.006 0.000 1.243 152 K HN 1.283 nan 8.250 nan 0.000 0.534 153 G N 1.048 109.844 108.800 -0.006 0.000 2.302 153 G HA2 0.049 4.019 3.960 0.017 0.000 0.276 153 G HA3 0.049 4.019 3.960 0.017 0.000 0.276 153 G C -1.462 173.436 174.900 -0.003 0.000 1.316 153 G CA -0.480 44.618 45.100 -0.003 0.000 0.988 153 G HN 0.105 nan 8.290 nan 0.000 0.479 154 V N -2.553 117.363 119.914 0.003 0.000 2.994 154 V HA 0.822 4.952 4.120 0.017 0.000 0.318 154 V C 0.600 176.700 176.094 0.009 0.000 1.085 154 V CA -0.908 61.399 62.300 0.011 0.000 0.998 154 V CB 1.175 33.007 31.823 0.015 0.000 1.063 154 V HN 1.298 nan 8.190 nan 0.000 0.447 155 C N 3.239 122.550 119.300 0.018 0.000 2.370 155 C HA 0.939 5.409 4.460 0.017 0.000 0.354 155 C C 0.380 175.322 174.990 -0.080 0.000 1.218 155 C CA -0.408 58.602 59.018 -0.014 0.000 2.154 155 C CB 0.489 28.244 27.740 0.024 0.000 2.391 155 C HN 1.211 nan 8.230 nan 0.000 0.540 156 R N 1.221 121.675 120.500 -0.076 0.000 2.733 156 R HA 0.801 5.151 4.340 0.017 0.000 0.272 156 R C -1.226 175.033 176.300 -0.068 0.000 1.029 156 R CA -0.578 55.471 56.100 -0.084 0.000 0.888 156 R CB 1.168 31.440 30.300 -0.046 0.000 1.251 156 R HN 0.674 nan 8.270 nan 0.000 0.464 157 A N 0.643 123.426 122.820 -0.062 0.000 2.252 157 A HA 0.295 4.625 4.320 0.017 0.000 0.305 157 A C 0.561 178.131 177.584 -0.022 0.000 1.097 157 A CA -0.712 51.301 52.037 -0.040 0.000 0.849 157 A CB 0.932 19.909 19.000 -0.038 0.000 1.142 157 A HN 0.848 nan 8.150 nan 0.000 0.499 158 Q N -0.332 119.461 119.800 -0.012 0.000 2.123 158 Q HA 0.005 4.355 4.340 0.017 0.000 0.196 158 Q C 0.774 176.773 176.000 -0.002 0.000 0.958 158 Q CA 2.050 57.850 55.803 -0.005 0.000 0.841 158 Q CB -0.427 28.312 28.738 0.001 0.000 0.915 158 Q HN 0.713 nan 8.270 nan 0.000 0.455 159 T N -0.322 114.231 114.554 -0.001 0.000 2.993 159 T HA 0.322 4.682 4.350 0.017 0.000 0.260 159 T C 0.522 175.223 174.700 0.001 0.000 0.939 159 T CA -0.246 61.855 62.100 0.002 0.000 0.886 159 T CB 0.504 69.375 68.868 0.005 0.000 1.209 159 T HN 0.027 nan 8.240 nan 0.000 0.518 160 M N 3.686 123.285 119.600 -0.002 0.000 2.264 160 M HA 0.314 4.804 4.480 0.017 0.000 0.340 160 M C 0.093 176.394 176.300 0.002 0.000 1.420 160 M CA -0.313 54.987 55.300 -0.000 0.000 1.254 160 M CB 0.184 32.783 32.600 -0.003 0.000 1.575 160 M HN 0.140 nan 8.290 nan 0.000 0.452 161 S N 2.362 118.067 115.700 0.008 0.000 2.654 161 S HA 0.440 4.920 4.470 0.017 0.000 0.283 161 S C 0.503 175.119 174.600 0.026 0.000 1.180 161 S CA -0.933 57.277 58.200 0.017 0.000 1.021 161 S CB 1.101 64.310 63.200 0.015 0.000 1.018 161 S HN 0.788 nan 8.310 nan 0.000 0.532 162 N N 0.448 119.178 118.700 0.050 0.000 2.716 162 N HA -0.166 4.584 4.740 0.017 0.000 0.250 162 N C -0.412 175.116 175.510 0.029 0.000 1.033 162 N CA 1.295 54.373 53.050 0.048 0.000 0.727 162 N CB -1.882 36.610 38.487 0.008 0.000 0.950 162 N HN 0.971 nan 8.380 nan 0.000 0.541 163 S N -2.226 113.507 115.700 0.055 0.000 2.536 163 S HA 0.775 5.255 4.470 0.017 0.000 0.298 163 S C 0.687 175.330 174.600 0.072 0.000 1.083 163 S CA -0.258 57.964 58.200 0.038 0.000 0.995 163 S CB 2.550 65.761 63.200 0.018 0.000 1.058 163 S HN 0.317 nan 8.310 nan 0.000 0.488 164 G N 0.688 109.519 108.800 0.051 0.000 2.614 164 G HA2 0.487 4.457 3.960 0.017 0.000 0.239 164 G HA3 0.487 4.457 3.960 0.017 0.000 0.239 164 G C -0.586 174.354 174.900 0.067 0.000 1.240 164 G CA -0.645 44.497 45.100 0.069 0.000 0.842 164 G HN 0.782 nan 8.290 nan 0.000 0.584 165 I N 0.376 121.001 120.570 0.092 0.000 2.509 165 I HA 0.471 4.651 4.170 0.017 0.000 0.293 165 I C 0.201 176.418 176.117 0.167 0.000 1.020 165 I CA -0.556 60.812 61.300 0.113 0.000 1.088 165 I CB 2.291 40.370 38.000 0.132 0.000 1.267 165 I HN 0.415 nan 8.210 nan 0.000 0.430 166 K N 0.000 120.515 120.400 0.191 0.000 2.780 166 K HA 0.000 4.330 4.320 0.017 0.000 0.191 166 K CA 0.000 56.456 56.287 0.282 0.000 0.838 166 K CB 0.000 32.604 32.500 0.173 0.000 1.064 166 K HN 0.000 nan 8.250 nan 0.000 0.543