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 1ggq_1_A DATA FIRST_RESID 39 DATA SEQUENCE GPNLTEISKK ITDSNAVLLA VKEVEALLSS IDEIAAKAIG KKIHQNNGLD DATA SEQUENCE TENNHNGSLL AGAYAISTLI KQKLDGLKNE GLKEKIDAAK KCSETFTNKL DATA SEQUENCE KEKHTDLGKE GVTDADAKEA ILKTNGTKTK GAEELGKLFE SVEVLSKAAK DATA SEQUENCE EMLANSVKEL TS 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 39 G HA2 0.000 nan 3.960 nan 0.000 0.244 39 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 39 G C 0.000 174.900 174.900 -0.000 0.000 0.946 39 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 40 P HA 0.191 nan 4.420 nan 0.000 0.271 40 P C -0.295 177.005 177.300 -0.001 0.000 1.220 40 P CA -0.374 62.725 63.100 -0.001 0.000 0.768 40 P CB 1.193 32.892 31.700 -0.001 0.000 0.848 41 N N 2.481 121.180 118.700 -0.001 0.000 2.605 41 N HA 0.023 4.767 4.740 0.007 0.000 0.258 41 N C 0.781 176.291 175.510 -0.001 0.000 1.156 41 N CA -0.552 52.497 53.050 -0.001 0.000 1.008 41 N CB 0.003 38.489 38.487 -0.001 0.000 1.354 41 N HN 0.240 nan 8.380 nan 0.000 0.509 42 L N 2.391 123.614 121.223 -0.001 0.000 2.447 42 L HA -0.140 4.204 4.340 0.007 0.000 0.225 42 L C 2.201 179.071 176.870 -0.001 0.000 1.148 42 L CA 1.317 56.157 54.840 -0.001 0.000 0.808 42 L CB -0.652 41.406 42.059 -0.001 0.000 0.928 42 L HN 0.542 nan 8.230 nan 0.000 0.448 43 T N -1.422 113.132 114.554 -0.001 0.000 2.770 43 T HA -0.078 4.277 4.350 0.007 0.000 0.258 43 T C 1.742 176.441 174.700 -0.001 0.000 1.039 43 T CA 1.135 63.234 62.100 -0.001 0.000 1.143 43 T CB 0.034 68.901 68.868 -0.001 0.000 0.866 43 T HN 0.406 nan 8.240 nan 0.000 0.428 44 E N 0.714 120.913 120.200 -0.001 0.000 2.076 44 E HA 0.067 4.421 4.350 0.007 0.000 0.190 44 E C 2.188 178.787 176.600 -0.001 0.000 0.979 44 E CA 0.612 57.012 56.400 -0.001 0.000 0.807 44 E CB -0.168 29.531 29.700 -0.001 0.000 0.761 44 E HN 0.419 nan 8.360 nan 0.000 0.454 45 I N 1.043 121.612 120.570 -0.001 0.000 2.335 45 I HA -0.266 3.908 4.170 0.007 0.000 0.251 45 I C 2.618 178.734 176.117 -0.001 0.000 1.129 45 I CA 0.704 62.003 61.300 -0.001 0.000 1.402 45 I CB -0.230 37.769 38.000 -0.001 0.000 1.069 45 I HN 0.078 nan 8.210 nan 0.000 0.424 46 S N 0.693 116.392 115.700 -0.001 0.000 2.368 46 S HA -0.225 4.249 4.470 0.007 0.000 0.224 46 S C 2.107 176.706 174.600 -0.002 0.000 1.029 46 S CA 1.477 59.676 58.200 -0.001 0.000 0.988 46 S CB -0.106 63.094 63.200 -0.001 0.000 0.838 46 S HN 0.339 nan 8.310 nan 0.000 0.462 47 K N 0.558 120.957 120.400 -0.002 0.000 2.288 47 K HA 0.015 4.339 4.320 0.007 0.000 0.201 47 K C 2.174 178.773 176.600 -0.002 0.000 1.048 47 K CA 0.828 57.114 56.287 -0.002 0.000 0.956 47 K CB -0.074 32.425 32.500 -0.002 0.000 0.746 47 K HN 0.271 nan 8.250 nan 0.000 0.461 48 K N 0.602 121.001 120.400 -0.002 0.000 2.103 48 K HA -0.024 4.301 4.320 0.007 0.000 0.204 48 K C 1.870 178.469 176.600 -0.002 0.000 1.052 48 K CA 0.814 57.100 56.287 -0.002 0.000 0.945 48 K CB 0.101 32.600 32.500 -0.002 0.000 0.722 48 K HN 0.108 nan 8.250 nan 0.000 0.443 49 I N 0.279 120.847 120.570 -0.002 0.000 2.233 49 I HA -0.208 3.967 4.170 0.007 0.000 0.243 49 I C 2.042 178.158 176.117 -0.003 0.000 1.093 49 I CA 1.084 62.383 61.300 -0.002 0.000 1.380 49 I CB -0.310 37.689 38.000 -0.002 0.000 1.067 49 I HN 0.158 nan 8.210 nan 0.000 0.413 50 T N 0.359 114.912 114.554 -0.003 0.000 2.720 50 T HA -0.178 4.176 4.350 0.007 0.000 0.268 50 T C 1.419 176.117 174.700 -0.003 0.000 1.037 50 T CA 1.665 63.764 62.100 -0.003 0.000 1.144 50 T CB -0.256 68.610 68.868 -0.002 0.000 0.864 50 T HN 0.289 nan 8.240 nan 0.000 0.444 51 D N 1.025 121.423 120.400 -0.003 0.000 2.091 51 D HA -0.050 4.594 4.640 0.007 0.000 0.199 51 D C 2.535 178.832 176.300 -0.005 0.000 0.980 51 D CA 1.531 55.528 54.000 -0.004 0.000 0.831 51 D CB -0.614 40.184 40.800 -0.004 0.000 0.987 51 D HN 0.471 nan 8.370 nan 0.000 0.460 52 S N 0.371 116.068 115.700 -0.004 0.000 2.399 52 S HA -0.200 4.274 4.470 0.007 0.000 0.231 52 S C 1.795 176.392 174.600 -0.006 0.000 1.022 52 S CA 1.334 59.531 58.200 -0.005 0.000 0.983 52 S CB -0.446 62.751 63.200 -0.004 0.000 0.803 52 S HN 0.115 nan 8.310 nan 0.000 0.480 53 N N 2.214 120.911 118.700 -0.005 0.000 2.216 53 N HA 0.097 4.841 4.740 0.007 0.000 0.183 53 N C 1.782 177.288 175.510 -0.006 0.000 1.017 53 N CA 1.296 54.343 53.050 -0.005 0.000 0.861 53 N CB -0.664 37.820 38.487 -0.004 0.000 0.986 53 N HN 0.508 nan 8.380 nan 0.000 0.428 54 A N -0.146 122.670 122.820 -0.006 0.000 1.902 54 A HA -0.056 4.269 4.320 0.007 0.000 0.217 54 A C 2.334 179.913 177.584 -0.008 0.000 1.181 54 A CA 1.433 53.466 52.037 -0.007 0.000 0.623 54 A CB -0.824 18.173 19.000 -0.006 0.000 0.818 54 A HN 0.169 nan 8.150 nan 0.000 0.443 55 V N -0.237 119.672 119.914 -0.009 0.000 2.343 55 V HA -0.224 3.900 4.120 0.007 0.000 0.247 55 V C 2.478 178.565 176.094 -0.012 0.000 1.051 55 V CA 1.896 64.190 62.300 -0.010 0.000 1.036 55 V CB -0.795 31.022 31.823 -0.010 0.000 0.654 55 V HN 0.585 nan 8.190 nan 0.000 0.451 56 L N -0.436 120.780 121.223 -0.011 0.000 2.012 56 L HA -0.162 4.182 4.340 0.007 0.000 0.210 56 L C 2.192 179.054 176.870 -0.014 0.000 1.073 56 L CA 1.937 56.770 54.840 -0.012 0.000 0.748 56 L CB -0.730 41.324 42.059 -0.009 0.000 0.891 56 L HN 0.168 nan 8.230 nan 0.000 0.431 57 L N -0.206 121.010 121.223 -0.012 0.000 2.042 57 L HA -0.163 4.182 4.340 0.007 0.000 0.210 57 L C 2.672 179.532 176.870 -0.016 0.000 1.076 57 L CA 2.059 56.891 54.840 -0.012 0.000 0.749 57 L CB -1.435 40.618 42.059 -0.009 0.000 0.893 57 L HN 0.363 nan 8.230 nan 0.000 0.432 58 A N -1.247 121.563 122.820 -0.016 0.000 1.902 58 A HA -0.154 4.170 4.320 0.007 0.000 0.217 58 A C 2.363 179.932 177.584 -0.026 0.000 1.181 58 A CA 1.981 54.007 52.037 -0.019 0.000 0.623 58 A CB -0.898 18.092 19.000 -0.017 0.000 0.818 58 A HN 0.225 nan 8.150 nan 0.000 0.443 59 V N -0.259 119.639 119.914 -0.027 0.000 2.379 59 V HA -0.188 3.936 4.120 0.007 0.000 0.245 59 V C 2.505 178.574 176.094 -0.042 0.000 1.044 59 V CA 2.281 64.559 62.300 -0.036 0.000 1.036 59 V CB -0.583 31.221 31.823 -0.032 0.000 0.664 59 V HN 0.455 nan 8.190 nan 0.000 0.453 60 K N 0.430 120.811 120.400 -0.032 0.000 2.152 60 K HA -0.210 4.114 4.320 0.007 0.000 0.206 60 K C 2.125 178.705 176.600 -0.034 0.000 1.048 60 K CA 1.660 57.928 56.287 -0.030 0.000 0.933 60 K CB -0.327 32.162 32.500 -0.019 0.000 0.721 60 K HN 0.638 nan 8.250 nan 0.000 0.447 61 E N -0.336 119.846 120.200 -0.031 0.000 2.077 61 E HA -0.154 4.201 4.350 0.007 0.000 0.193 61 E C 1.620 178.194 176.600 -0.044 0.000 0.989 61 E CA 1.311 57.693 56.400 -0.030 0.000 0.800 61 E CB 0.101 29.787 29.700 -0.024 0.000 0.746 61 E HN 0.057 nan 8.360 nan 0.000 0.452 62 V N 1.206 121.086 119.914 -0.057 0.000 2.407 62 V HA -0.228 3.897 4.120 0.007 0.000 0.248 62 V C 2.362 178.382 176.094 -0.125 0.000 1.055 62 V CA 2.156 64.406 62.300 -0.082 0.000 1.049 62 V CB -0.571 31.201 31.823 -0.085 0.000 0.662 62 V HN 0.347 nan 8.190 nan 0.000 0.455 63 E N 0.216 120.346 120.200 -0.117 0.000 2.051 63 E HA -0.215 4.139 4.350 0.007 0.000 0.192 63 E C 2.290 178.827 176.600 -0.105 0.000 0.991 63 E CA 1.355 57.667 56.400 -0.146 0.000 0.799 63 E CB -0.256 29.392 29.700 -0.087 0.000 0.748 63 E HN 0.567 nan 8.360 nan 0.000 0.449 64 A N 0.834 123.622 122.820 -0.054 0.000 1.902 64 A HA -0.161 4.163 4.320 0.007 0.000 0.217 64 A C 2.179 179.752 177.584 -0.018 0.000 1.181 64 A CA 1.083 53.108 52.037 -0.020 0.000 0.623 64 A CB -0.669 18.325 19.000 -0.011 0.000 0.818 64 A HN 0.293 nan 8.150 nan 0.000 0.443 65 L N -0.784 120.417 121.223 -0.037 0.000 2.083 65 L HA -0.175 4.170 4.340 0.007 0.000 0.209 65 L C 2.525 179.380 176.870 -0.026 0.000 1.083 65 L CA 0.954 55.779 54.840 -0.024 0.000 0.752 65 L CB -0.450 41.589 42.059 -0.032 0.000 0.899 65 L HN 0.387 nan 8.230 nan 0.000 0.433 66 L N -0.563 120.598 121.223 -0.105 0.000 2.141 66 L HA -0.187 4.158 4.340 0.007 0.000 0.209 66 L C 2.870 179.807 176.870 0.113 0.000 1.094 66 L CA 1.425 56.169 54.840 -0.159 0.000 0.763 66 L CB -0.424 41.213 42.059 -0.705 0.000 0.908 66 L HN 0.404 nan 8.230 nan 0.000 0.437 67 S N -0.866 114.896 115.700 0.103 0.000 2.399 67 S HA -0.182 4.292 4.470 0.007 0.000 0.231 67 S C 2.166 176.839 174.600 0.122 0.000 1.022 67 S CA 1.178 59.483 58.200 0.174 0.000 0.983 67 S CB -0.527 62.736 63.200 0.105 0.000 0.803 67 S HN 0.541 nan 8.310 nan 0.000 0.480 68 S N 2.004 117.754 115.700 0.082 0.000 2.402 68 S HA 0.068 4.542 4.470 0.007 0.000 0.229 68 S C 1.853 176.505 174.600 0.086 0.000 1.021 68 S CA 0.926 59.167 58.200 0.069 0.000 0.974 68 S CB -0.883 62.347 63.200 0.050 0.000 0.800 68 S HN 0.592 nan 8.310 nan 0.000 0.484 69 I N 1.869 122.507 120.570 0.113 0.000 2.439 69 I HA -0.110 4.064 4.170 0.007 0.000 0.251 69 I C 2.013 178.201 176.117 0.118 0.000 1.139 69 I CA 1.263 62.642 61.300 0.132 0.000 1.438 69 I CB -0.372 37.730 38.000 0.171 0.000 1.085 69 I HN 0.224 nan 8.210 nan 0.000 0.427 70 D N 0.518 120.995 120.400 0.129 0.000 2.149 70 D HA -0.182 4.463 4.640 0.007 0.000 0.201 70 D C 2.024 178.345 176.300 0.035 0.000 0.972 70 D CA 1.008 55.040 54.000 0.053 0.000 0.835 70 D CB -0.050 40.764 40.800 0.023 0.000 0.966 70 D HN 0.196 nan 8.370 nan 0.000 0.476 71 E N 0.959 121.190 120.200 0.053 0.000 2.051 71 E HA -0.129 4.225 4.350 0.007 0.000 0.192 71 E C 2.243 178.865 176.600 0.037 0.000 0.991 71 E CA 0.866 57.289 56.400 0.038 0.000 0.799 71 E CB -0.334 29.391 29.700 0.042 0.000 0.748 71 E HN 0.494 nan 8.360 nan 0.000 0.449 72 I N -2.144 118.456 120.570 0.049 0.000 2.394 72 I HA -0.044 4.130 4.170 0.007 0.000 0.251 72 I C 2.235 178.379 176.117 0.046 0.000 1.136 72 I CA 1.281 62.610 61.300 0.049 0.000 1.425 72 I CB -0.482 37.553 38.000 0.060 0.000 1.079 72 I HN 0.089 nan 8.210 nan 0.000 0.425 73 A N 1.704 124.552 122.820 0.048 0.000 1.873 73 A HA 0.055 4.380 4.320 0.007 0.000 0.215 73 A C 2.545 180.141 177.584 0.020 0.000 1.186 73 A CA 1.881 53.942 52.037 0.039 0.000 0.616 73 A CB -0.968 18.055 19.000 0.037 0.000 0.823 73 A HN 0.576 nan 8.150 nan 0.000 0.442 74 A N -1.122 121.704 122.820 0.009 0.000 2.016 74 A HA 0.008 4.332 4.320 0.007 0.000 0.217 74 A C 1.974 179.561 177.584 0.005 0.000 1.162 74 A CA 1.490 53.526 52.037 -0.001 0.000 0.662 74 A CB -0.063 18.930 19.000 -0.012 0.000 0.812 74 A HN 0.386 nan 8.150 nan 0.000 0.450 75 K N -1.423 118.985 120.400 0.014 0.000 2.399 75 K HA 0.361 4.686 4.320 0.007 0.000 0.196 75 K C 1.623 178.235 176.600 0.020 0.000 1.117 75 K CA 0.964 57.260 56.287 0.015 0.000 0.965 75 K CB 0.056 32.566 32.500 0.016 0.000 0.983 75 K HN 0.325 nan 8.250 nan 0.000 0.531 76 A N 1.305 124.141 122.820 0.028 0.000 2.197 76 A HA 0.270 4.595 4.320 0.007 0.000 0.210 76 A C 1.046 178.651 177.584 0.036 0.000 1.180 76 A CA -0.260 51.797 52.037 0.033 0.000 0.846 76 A CB -0.030 18.993 19.000 0.039 0.000 0.884 76 A HN 0.076 nan 8.150 nan 0.000 0.487 77 I N 0.874 121.464 120.570 0.033 0.000 2.752 77 I HA 0.169 4.343 4.170 0.007 0.000 0.289 77 I C 1.543 177.677 176.117 0.029 0.000 1.197 77 I CA 1.303 62.623 61.300 0.033 0.000 1.432 77 I CB 0.132 38.148 38.000 0.027 0.000 1.359 77 I HN 0.475 nan 8.210 nan 0.000 0.571 78 G N 4.578 113.399 108.800 0.035 0.000 2.225 78 G HA2 -0.231 3.734 3.960 0.007 0.000 0.267 78 G HA3 -0.231 3.734 3.960 0.007 0.000 0.267 78 G C 0.130 175.055 174.900 0.040 0.000 1.024 78 G CA 0.063 45.185 45.100 0.036 0.000 0.784 78 G HN 0.547 nan 8.290 nan 0.000 0.507 79 K N -0.328 120.098 120.400 0.045 0.000 2.346 79 K HA 0.807 5.132 4.320 0.007 0.000 0.238 79 K C 0.300 176.930 176.600 0.051 0.000 1.039 79 K CA -0.491 55.821 56.287 0.042 0.000 0.861 79 K CB 2.093 34.613 32.500 0.034 0.000 1.278 79 K HN 0.624 nan 8.250 nan 0.000 0.460 80 K N -0.499 119.932 120.400 0.052 0.000 2.568 80 K HA 0.417 4.742 4.320 0.007 0.000 0.273 80 K C -0.704 175.936 176.600 0.067 0.000 0.951 80 K CA -0.754 55.565 56.287 0.053 0.000 0.854 80 K CB 0.900 33.430 32.500 0.051 0.000 1.424 80 K HN 0.400 nan 8.250 nan 0.000 0.427 81 I N 2.262 122.866 120.570 0.057 0.000 2.710 81 I HA 0.005 4.179 4.170 0.007 0.000 0.286 81 I C -0.085 176.090 176.117 0.097 0.000 1.181 81 I CA 0.205 61.544 61.300 0.065 0.000 1.430 81 I CB 0.116 38.137 38.000 0.035 0.000 1.367 81 I HN 0.632 nan 8.210 nan 0.000 0.577 82 H N 4.664 123.738 119.070 0.007 0.000 2.600 82 H HA 0.173 4.732 4.556 0.006 0.000 0.357 82 H C 0.581 175.912 175.328 0.005 0.000 1.106 82 H CA -0.747 55.304 56.048 0.006 0.000 1.193 82 H CB 1.530 31.296 29.762 0.007 0.000 1.594 82 H HN 0.602 nan 8.280 nan 0.000 0.526 83 Q N 2.972 122.525 119.800 -0.412 0.000 2.170 83 Q HA -0.159 4.185 4.340 0.007 0.000 0.203 83 Q C 0.117 176.082 176.000 -0.059 0.000 0.976 83 Q CA 1.743 57.423 55.803 -0.206 0.000 0.858 83 Q CB 0.130 28.736 28.738 -0.221 0.000 0.907 83 Q HN 0.561 nan 8.270 nan 0.000 0.433 84 N N 0.283 119.021 118.700 0.064 0.000 2.571 84 N HA 0.033 4.777 4.740 0.007 0.000 0.195 84 N C 0.800 176.452 175.510 0.236 0.000 1.040 84 N CA 0.594 53.759 53.050 0.193 0.000 0.890 84 N CB 0.071 38.676 38.487 0.198 0.000 1.233 84 N HN 0.304 nan 8.380 nan 0.000 0.435 85 N N 0.778 119.708 118.700 0.384 0.000 2.314 85 N HA 0.112 4.856 4.740 0.007 0.000 0.200 85 N C 1.346 176.907 175.510 0.084 0.000 1.135 85 N CA 0.632 53.736 53.050 0.089 0.000 0.835 85 N CB 0.938 39.341 38.487 -0.140 0.000 0.989 85 N HN 0.333 nan 8.380 nan 0.000 0.478 86 G N 1.095 109.982 108.800 0.146 0.000 4.825 86 G HA2 -0.315 3.649 3.960 0.007 0.000 0.224 86 G HA3 -0.315 3.649 3.960 0.007 0.000 0.224 86 G C -0.089 174.872 174.900 0.102 0.000 1.356 86 G CA 0.211 45.368 45.100 0.095 0.000 0.966 86 G HN 0.305 nan 8.290 nan 0.000 0.690 87 L N 1.004 122.265 121.223 0.063 0.000 2.346 87 L HA 0.757 5.102 4.340 0.007 0.000 0.276 87 L C -0.661 176.212 176.870 0.004 0.000 1.006 87 L CA -0.809 54.061 54.840 0.049 0.000 0.817 87 L CB 2.024 44.099 42.059 0.028 0.000 1.272 87 L HN 0.479 nan 8.230 nan 0.000 0.421 88 D N -0.025 120.391 120.400 0.026 0.000 2.552 88 D HA 0.345 4.990 4.640 0.007 0.000 0.239 88 D C -0.795 175.513 176.300 0.013 0.000 1.139 88 D CA -0.225 53.762 54.000 -0.022 0.000 0.914 88 D CB 2.180 42.988 40.800 0.014 0.000 1.461 88 D HN 0.315 nan 8.370 nan 0.000 0.462 89 T N 1.571 116.127 114.554 0.002 0.000 2.916 89 T HA 0.380 4.734 4.350 0.007 0.000 0.303 89 T C -0.344 174.380 174.700 0.041 0.000 1.025 89 T CA 0.364 62.476 62.100 0.019 0.000 1.142 89 T CB 0.496 69.369 68.868 0.009 0.000 0.947 89 T HN 0.327 nan 8.240 nan 0.000 0.544 90 E N 3.393 123.625 120.200 0.053 0.000 2.712 90 E HA 0.128 4.482 4.350 0.007 0.000 0.372 90 E C -1.013 175.648 176.600 0.102 0.000 1.058 90 E CA -0.527 55.923 56.400 0.083 0.000 0.747 90 E CB -0.027 29.720 29.700 0.079 0.000 1.596 90 E HN 0.447 nan 8.360 nan 0.000 0.380 91 N N 3.358 122.108 118.700 0.083 0.000 2.530 91 N HA 0.192 4.937 4.740 0.007 0.000 0.273 91 N C -0.254 175.247 175.510 -0.015 0.000 1.173 91 N CA 0.020 53.093 53.050 0.039 0.000 0.967 91 N CB 0.543 39.037 38.487 0.011 0.000 1.109 91 N HN 0.473 nan 8.380 nan 0.000 0.453 92 N N 0.919 119.575 118.700 -0.073 0.000 2.754 92 N HA -0.188 4.557 4.740 0.007 0.000 0.248 92 N C -0.905 174.362 175.510 -0.405 0.000 1.093 92 N CA 0.587 53.516 53.050 -0.202 0.000 0.699 92 N CB -1.341 37.007 38.487 -0.232 0.000 1.016 92 N HN 0.656 nan 8.380 nan 0.000 0.552 93 H N -0.458 118.619 119.070 0.011 0.000 2.779 93 H HA 0.210 4.770 4.556 0.006 0.000 0.230 93 H C 0.456 175.793 175.328 0.014 0.000 1.365 93 H CA -0.470 55.585 56.048 0.011 0.000 1.086 93 H CB 0.220 29.989 29.762 0.011 0.000 2.038 93 H HN 0.179 nan 8.280 nan 0.000 0.558 94 N N 0.490 119.230 118.700 0.067 0.000 2.370 94 N HA -0.028 4.717 4.740 0.007 0.000 0.198 94 N C 1.887 177.428 175.510 0.052 0.000 1.156 94 N CA 0.233 53.318 53.050 0.057 0.000 0.839 94 N CB 0.672 39.181 38.487 0.036 0.000 0.989 94 N HN 0.484 nan 8.380 nan 0.000 0.468 95 G N 1.589 110.422 108.800 0.055 0.000 2.433 95 G HA2 -0.281 3.683 3.960 0.007 0.000 0.216 95 G HA3 -0.281 3.683 3.960 0.007 0.000 0.216 95 G C 1.693 176.618 174.900 0.041 0.000 1.186 95 G CA 1.254 46.379 45.100 0.041 0.000 0.779 95 G HN 0.461 nan 8.290 nan 0.000 0.543 96 S N 0.523 116.251 115.700 0.047 0.000 2.399 96 S HA -0.062 4.412 4.470 0.007 0.000 0.231 96 S C 2.262 176.892 174.600 0.050 0.000 1.022 96 S CA 1.292 59.517 58.200 0.043 0.000 0.983 96 S CB -0.369 62.855 63.200 0.039 0.000 0.803 96 S HN 0.223 nan 8.310 nan 0.000 0.480 97 L N 1.338 122.594 121.223 0.055 0.000 2.046 97 L HA 0.103 4.448 4.340 0.007 0.000 0.208 97 L C 2.231 179.144 176.870 0.072 0.000 1.077 97 L CA 1.510 56.386 54.840 0.061 0.000 0.747 97 L CB -1.003 41.092 42.059 0.060 0.000 0.896 97 L HN 0.277 nan 8.230 nan 0.000 0.432 98 L N -0.331 120.932 121.223 0.068 0.000 2.131 98 L HA -0.125 4.219 4.340 0.007 0.000 0.210 98 L C 2.658 179.585 176.870 0.096 0.000 1.092 98 L CA 1.728 56.615 54.840 0.079 0.000 0.759 98 L CB -1.612 40.480 42.059 0.055 0.000 0.903 98 L HN 0.450 nan 8.230 nan 0.000 0.435 99 A N -0.136 122.728 122.820 0.073 0.000 1.877 99 A HA -0.129 4.195 4.320 0.007 0.000 0.216 99 A C 2.414 180.074 177.584 0.127 0.000 1.186 99 A CA 1.700 53.787 52.037 0.082 0.000 0.620 99 A CB -1.115 17.913 19.000 0.046 0.000 0.822 99 A HN 0.428 nan 8.150 nan 0.000 0.443 100 G N -0.458 108.400 108.800 0.096 0.000 2.459 100 G HA2 -0.046 3.919 3.960 0.007 0.000 0.217 100 G HA3 -0.046 3.919 3.960 0.007 0.000 0.217 100 G C 1.801 176.764 174.900 0.106 0.000 1.183 100 G CA 1.724 46.878 45.100 0.090 0.000 0.776 100 G HN 0.852 nan 8.290 nan 0.000 0.552 101 A N -0.002 122.890 122.820 0.121 0.000 1.883 101 A HA -0.126 4.199 4.320 0.007 0.000 0.217 101 A C 2.243 179.904 177.584 0.129 0.000 1.186 101 A CA 1.910 54.032 52.037 0.142 0.000 0.624 101 A CB -0.818 18.284 19.000 0.169 0.000 0.822 101 A HN 0.503 nan 8.150 nan 0.000 0.444 102 Y N 0.546 120.851 120.300 0.008 0.000 2.128 102 Y HA -0.148 4.409 4.550 0.013 0.000 0.284 102 Y C 2.698 178.591 175.900 -0.013 0.000 1.154 102 Y CA 1.512 59.585 58.100 -0.045 0.000 1.149 102 Y CB -0.537 37.890 38.460 -0.055 0.000 0.976 102 Y HN 0.320 nan 8.280 nan 0.000 0.505 103 A N 0.229 123.119 122.820 0.117 0.000 1.940 103 A HA -0.187 4.137 4.320 0.007 0.000 0.219 103 A C 2.276 179.845 177.584 -0.025 0.000 1.176 103 A CA 2.030 54.096 52.037 0.048 0.000 0.631 103 A CB -1.125 17.929 19.000 0.089 0.000 0.814 103 A HN 0.593 nan 8.150 nan 0.000 0.446 104 I N 0.470 121.043 120.570 0.005 0.000 2.315 104 I HA -0.220 3.954 4.170 0.007 0.000 0.248 104 I C 2.887 178.995 176.117 -0.015 0.000 1.117 104 I CA 1.414 62.719 61.300 0.009 0.000 1.404 104 I CB -0.259 37.770 38.000 0.049 0.000 1.071 104 I HN 0.534 nan 8.210 nan 0.000 0.419 105 S N 0.493 116.168 115.700 -0.041 0.000 2.368 105 S HA -0.206 4.268 4.470 0.007 0.000 0.225 105 S C 2.170 176.685 174.600 -0.142 0.000 1.030 105 S CA 1.704 59.881 58.200 -0.040 0.000 0.999 105 S CB -1.160 61.987 63.200 -0.089 0.000 0.844 105 S HN 0.575 nan 8.310 nan 0.000 0.459 106 T N 0.565 114.958 114.554 -0.267 0.000 2.821 106 T HA 0.016 4.371 4.350 0.007 0.000 0.267 106 T C 1.767 176.408 174.700 -0.098 0.000 1.046 106 T CA 1.109 63.084 62.100 -0.208 0.000 1.139 106 T CB -0.789 67.945 68.868 -0.222 0.000 0.871 106 T HN 0.299 nan 8.240 nan 0.000 0.454 107 L N 0.971 122.150 121.223 -0.072 0.000 2.046 107 L HA 0.173 4.517 4.340 0.007 0.000 0.208 107 L C 2.329 179.177 176.870 -0.036 0.000 1.077 107 L CA 1.343 56.159 54.840 -0.039 0.000 0.747 107 L CB -0.726 41.319 42.059 -0.023 0.000 0.896 107 L HN 0.326 nan 8.230 nan 0.000 0.432 108 I N -0.437 120.110 120.570 -0.038 0.000 2.226 108 I HA -0.294 3.880 4.170 0.007 0.000 0.245 108 I C 2.485 178.581 176.117 -0.036 0.000 1.100 108 I CA 1.434 62.712 61.300 -0.037 0.000 1.374 108 I CB -0.364 37.617 38.000 -0.032 0.000 1.057 108 I HN 0.273 nan 8.210 nan 0.000 0.413 109 K N 1.292 121.669 120.400 -0.037 0.000 2.057 109 K HA -0.260 4.064 4.320 0.007 0.000 0.207 109 K C 2.111 178.694 176.600 -0.029 0.000 1.049 109 K CA 1.687 57.955 56.287 -0.032 0.000 0.931 109 K CB -0.391 32.083 32.500 -0.042 0.000 0.714 109 K HN 0.312 nan 8.250 nan 0.000 0.440 110 Q N -0.059 119.722 119.800 -0.031 0.000 2.084 110 Q HA -0.179 4.166 4.340 0.007 0.000 0.202 110 Q C 1.489 177.476 176.000 -0.021 0.000 0.978 110 Q CA 1.555 57.344 55.803 -0.023 0.000 0.844 110 Q CB 0.011 28.735 28.738 -0.022 0.000 0.898 110 Q HN 0.111 nan 8.270 nan 0.000 0.426 111 K N 0.405 120.790 120.400 -0.024 0.000 2.097 111 K HA -0.085 4.239 4.320 0.007 0.000 0.205 111 K C 2.148 178.733 176.600 -0.025 0.000 1.050 111 K CA 0.856 57.129 56.287 -0.024 0.000 0.938 111 K CB -0.336 32.147 32.500 -0.029 0.000 0.718 111 K HN 0.328 nan 8.250 nan 0.000 0.442 112 L N 1.179 122.385 121.223 -0.027 0.000 2.093 112 L HA -0.189 4.155 4.340 0.007 0.000 0.208 112 L C 1.670 178.528 176.870 -0.019 0.000 1.085 112 L CA 1.123 55.947 54.840 -0.026 0.000 0.755 112 L CB -0.427 41.615 42.059 -0.028 0.000 0.904 112 L HN 0.079 nan 8.230 nan 0.000 0.435 113 D N 0.046 120.436 120.400 -0.017 0.000 2.264 113 D HA -0.113 4.532 4.640 0.007 0.000 0.208 113 D C 2.050 178.344 176.300 -0.011 0.000 0.966 113 D CA 1.250 55.243 54.000 -0.012 0.000 0.864 113 D CB -0.169 40.624 40.800 -0.011 0.000 0.933 113 D HN 0.343 nan 8.370 nan 0.000 0.499 114 G N -0.227 108.565 108.800 -0.013 0.000 2.712 114 G HA2 0.035 3.999 3.960 0.007 0.000 0.212 114 G HA3 0.035 3.999 3.960 0.007 0.000 0.212 114 G C 0.654 175.548 174.900 -0.012 0.000 1.142 114 G CA -0.246 44.848 45.100 -0.011 0.000 0.789 114 G HN 0.197 nan 8.290 nan 0.000 0.535 115 L N 0.954 122.169 121.223 -0.014 0.000 2.361 115 L HA 0.367 4.711 4.340 0.007 0.000 0.278 115 L C -0.194 176.670 176.870 -0.011 0.000 1.113 115 L CA -0.250 54.581 54.840 -0.013 0.000 0.849 115 L CB 1.154 43.203 42.059 -0.017 0.000 1.155 115 L HN -0.097 nan 8.230 nan 0.000 0.452 116 K N 3.854 124.249 120.400 -0.009 0.000 2.502 116 K HA 0.425 4.749 4.320 0.007 0.000 0.254 116 K C -1.052 175.544 176.600 -0.007 0.000 0.947 116 K CA -0.492 55.790 56.287 -0.008 0.000 0.834 116 K CB 1.046 33.542 32.500 -0.006 0.000 1.112 116 K HN 0.413 nan 8.250 nan 0.000 0.427 117 N N 3.014 121.710 118.700 -0.007 0.000 2.839 117 N HA -0.035 4.709 4.740 0.007 0.000 0.258 117 N C 0.202 175.709 175.510 -0.005 0.000 1.150 117 N CA -0.073 52.973 53.050 -0.006 0.000 0.957 117 N CB 1.231 39.713 38.487 -0.008 0.000 1.560 117 N HN 0.770 nan 8.380 nan 0.000 0.588 118 E N 3.090 123.287 120.200 -0.004 0.000 2.082 118 E HA -0.238 4.116 4.350 0.007 0.000 0.215 118 E C 1.272 177.869 176.600 -0.004 0.000 1.048 118 E CA 2.522 58.919 56.400 -0.004 0.000 0.869 118 E CB -0.430 29.268 29.700 -0.003 0.000 0.773 118 E HN 0.741 nan 8.360 nan 0.000 0.466 119 G N 1.065 109.862 108.800 -0.004 0.000 2.418 119 G HA2 -0.197 3.767 3.960 0.007 0.000 0.217 119 G HA3 -0.197 3.767 3.960 0.007 0.000 0.217 119 G C 1.694 176.591 174.900 -0.005 0.000 1.158 119 G CA 0.982 46.079 45.100 -0.004 0.000 0.771 119 G HN 0.303 nan 8.290 nan 0.000 0.545 120 L N 0.232 121.452 121.223 -0.006 0.000 2.591 120 L HA 0.196 4.540 4.340 0.007 0.000 0.228 120 L C 2.419 179.284 176.870 -0.007 0.000 1.133 120 L CA 0.095 54.931 54.840 -0.007 0.000 0.880 120 L CB -0.121 41.933 42.059 -0.009 0.000 1.033 120 L HN 0.220 nan 8.230 nan 0.000 0.450 121 K N 1.396 121.792 120.400 -0.006 0.000 2.032 121 K HA -0.283 4.041 4.320 0.007 0.000 0.218 121 K C 1.768 178.365 176.600 -0.005 0.000 1.054 121 K CA 2.211 58.494 56.287 -0.006 0.000 0.941 121 K CB -0.012 32.486 32.500 -0.004 0.000 0.720 121 K HN 0.382 nan 8.250 nan 0.000 0.449 122 E N 0.068 120.266 120.200 -0.004 0.000 2.118 122 E HA -0.189 4.166 4.350 0.007 0.000 0.195 122 E C 2.013 178.611 176.600 -0.004 0.000 0.992 122 E CA 1.359 57.758 56.400 -0.003 0.000 0.804 122 E CB 0.028 29.727 29.700 -0.002 0.000 0.741 122 E HN 0.365 nan 8.360 nan 0.000 0.458 123 K N 0.264 120.661 120.400 -0.006 0.000 2.288 123 K HA -0.016 4.308 4.320 0.007 0.000 0.201 123 K C 2.060 178.653 176.600 -0.011 0.000 1.048 123 K CA 0.592 56.874 56.287 -0.008 0.000 0.956 123 K CB 0.112 32.607 32.500 -0.009 0.000 0.746 123 K HN 0.161 nan 8.250 nan 0.000 0.461 124 I N 1.312 121.875 120.570 -0.011 0.000 2.333 124 I HA -0.212 3.962 4.170 0.007 0.000 0.246 124 I C 1.574 177.684 176.117 -0.011 0.000 1.106 124 I CA 1.055 62.346 61.300 -0.014 0.000 1.411 124 I CB -0.173 37.819 38.000 -0.013 0.000 1.082 124 I HN 0.095 nan 8.210 nan 0.000 0.420 125 D N 1.299 121.695 120.400 -0.007 0.000 2.218 125 D HA -0.116 4.529 4.640 0.007 0.000 0.204 125 D C 2.187 178.486 176.300 -0.002 0.000 0.976 125 D CA 1.327 55.325 54.000 -0.004 0.000 0.853 125 D CB 0.084 40.883 40.800 -0.002 0.000 0.939 125 D HN 0.342 nan 8.370 nan 0.000 0.481 126 A N 1.271 124.089 122.820 -0.003 0.000 1.872 126 A HA 0.022 4.346 4.320 0.007 0.000 0.214 126 A C 2.361 179.944 177.584 -0.002 0.000 1.187 126 A CA 1.807 53.844 52.037 -0.000 0.000 0.614 126 A CB -0.569 18.430 19.000 -0.001 0.000 0.826 126 A HN 0.222 nan 8.150 nan 0.000 0.442 127 A N -0.090 122.724 122.820 -0.010 0.000 1.902 127 A HA -0.156 4.168 4.320 0.007 0.000 0.217 127 A C 2.100 179.677 177.584 -0.011 0.000 1.181 127 A CA 1.854 53.880 52.037 -0.019 0.000 0.623 127 A CB -0.436 18.544 19.000 -0.034 0.000 0.818 127 A HN 0.537 nan 8.150 nan 0.000 0.443 128 K N -0.284 120.111 120.400 -0.008 0.000 2.057 128 K HA -0.171 4.153 4.320 0.007 0.000 0.207 128 K C 2.237 178.842 176.600 0.009 0.000 1.049 128 K CA 1.670 57.956 56.287 -0.002 0.000 0.931 128 K CB -0.154 32.344 32.500 -0.004 0.000 0.714 128 K HN 0.516 nan 8.250 nan 0.000 0.440 129 K N 0.812 121.218 120.400 0.011 0.000 2.002 129 K HA -0.172 4.153 4.320 0.007 0.000 0.209 129 K C 2.133 178.753 176.600 0.033 0.000 1.048 129 K CA 1.751 58.049 56.287 0.019 0.000 0.930 129 K CB -0.212 32.298 32.500 0.016 0.000 0.714 129 K HN 0.176 nan 8.250 nan 0.000 0.438 130 C N 0.486 119.805 119.300 0.031 0.000 2.422 130 C HA -0.063 4.401 4.460 0.007 0.000 0.279 130 C C 3.067 178.107 174.990 0.083 0.000 1.305 130 C CA 1.213 60.260 59.018 0.049 0.000 1.757 130 C CB -0.819 26.938 27.740 0.028 0.000 1.962 130 C HN 0.663 nan 8.230 nan 0.000 0.499 131 S N 0.230 115.967 115.700 0.062 0.000 2.368 131 S HA -0.185 4.290 4.470 0.007 0.000 0.225 131 S C 1.799 176.459 174.600 0.100 0.000 1.030 131 S CA 1.656 59.910 58.200 0.091 0.000 0.999 131 S CB -0.263 62.958 63.200 0.035 0.000 0.844 131 S HN 0.702 nan 8.310 nan 0.000 0.459 132 E N -0.190 120.045 120.200 0.057 0.000 2.072 132 E HA -0.087 4.268 4.350 0.007 0.000 0.191 132 E C 2.183 178.819 176.600 0.060 0.000 0.985 132 E CA 1.541 57.964 56.400 0.038 0.000 0.801 132 E CB -0.317 29.399 29.700 0.026 0.000 0.750 132 E HN 0.516 nan 8.360 nan 0.000 0.452 133 T N 1.278 115.883 114.554 0.085 0.000 2.684 133 T HA -0.199 4.155 4.350 0.007 0.000 0.267 133 T C 1.493 176.284 174.700 0.151 0.000 1.036 133 T CA 1.314 63.474 62.100 0.100 0.000 1.148 133 T CB -0.404 68.524 68.868 0.100 0.000 0.863 133 T HN 0.157 nan 8.240 nan 0.000 0.436 134 F N 2.218 122.182 119.950 0.024 0.000 2.075 134 F HA -0.139 4.387 4.527 -0.001 0.000 0.297 134 F C 2.486 178.313 175.800 0.044 0.000 1.113 134 F CA 1.539 59.559 58.000 0.034 0.000 1.218 134 F CB -1.203 37.812 39.000 0.025 0.000 0.984 134 F HN 0.063 nan 8.300 nan 0.000 0.472 135 T N 1.123 115.552 114.554 -0.208 0.000 2.759 135 T HA -0.199 4.156 4.350 0.007 0.000 0.269 135 T C 1.710 176.372 174.700 -0.063 0.000 1.042 135 T CA 1.628 63.550 62.100 -0.297 0.000 1.140 135 T CB -0.379 68.352 68.868 -0.229 0.000 0.864 135 T HN 0.286 nan 8.240 nan 0.000 0.455 136 N N 0.669 119.364 118.700 -0.008 0.000 2.331 136 N HA -0.011 4.733 4.740 0.007 0.000 0.180 136 N C 1.844 177.373 175.510 0.031 0.000 1.019 136 N CA 0.746 53.817 53.050 0.036 0.000 0.881 136 N CB -0.153 38.357 38.487 0.039 0.000 0.972 136 N HN 0.245 nan 8.380 nan 0.000 0.435 137 K N 1.446 121.857 120.400 0.018 0.000 2.097 137 K HA 0.091 4.415 4.320 0.007 0.000 0.205 137 K C 1.971 178.578 176.600 0.011 0.000 1.050 137 K CA 0.626 56.934 56.287 0.034 0.000 0.938 137 K CB -0.299 32.250 32.500 0.081 0.000 0.718 137 K HN 0.086 nan 8.250 nan 0.000 0.442 138 L N 0.395 121.590 121.223 -0.046 0.000 2.017 138 L HA -0.206 4.139 4.340 0.007 0.000 0.208 138 L C 2.368 179.243 176.870 0.009 0.000 1.073 138 L CA 1.559 56.382 54.840 -0.028 0.000 0.745 138 L CB -0.441 41.595 42.059 -0.038 0.000 0.894 138 L HN 0.144 nan 8.230 nan 0.000 0.432 139 K N -0.008 120.411 120.400 0.033 0.000 2.032 139 K HA -0.260 4.065 4.320 0.007 0.000 0.209 139 K C 2.064 178.718 176.600 0.091 0.000 1.048 139 K CA 1.747 58.042 56.287 0.013 0.000 0.927 139 K CB -0.187 32.326 32.500 0.021 0.000 0.712 139 K HN 0.326 nan 8.250 nan 0.000 0.441 140 E N 1.076 121.324 120.200 0.080 0.000 2.118 140 E HA -0.196 4.158 4.350 0.007 0.000 0.195 140 E C 0.840 177.489 176.600 0.081 0.000 0.992 140 E CA 1.204 57.666 56.400 0.104 0.000 0.804 140 E CB 0.261 29.996 29.700 0.058 0.000 0.741 140 E HN -0.011 nan 8.360 nan 0.000 0.458 141 K N 0.605 121.019 120.400 0.023 0.000 2.551 141 K HA -0.005 4.319 4.320 0.007 0.000 0.204 141 K C 1.144 177.678 176.600 -0.109 0.000 1.033 141 K CA 0.582 56.836 56.287 -0.056 0.000 1.187 141 K CB -0.378 32.108 32.500 -0.024 0.000 0.900 141 K HN 0.504 nan 8.250 nan 0.000 0.499 142 H N -1.096 117.948 119.070 -0.044 0.000 2.431 142 H HA -0.116 4.444 4.556 0.006 0.000 0.297 142 H C 1.304 176.606 175.328 -0.043 0.000 1.115 142 H CA 2.057 58.069 56.048 -0.059 0.000 1.277 142 H CB -0.570 29.150 29.762 -0.070 0.000 1.372 142 H HN -0.059 nan 8.280 nan 0.000 0.516 143 T N 0.154 114.264 114.554 -0.740 0.000 2.833 143 T HA -0.115 4.239 4.350 0.007 0.000 0.269 143 T C 1.030 175.626 174.700 -0.173 0.000 1.054 143 T CA 1.480 63.334 62.100 -0.408 0.000 1.135 143 T CB -0.127 68.493 68.868 -0.413 0.000 0.869 143 T HN 0.537 nan 8.240 nan 0.000 0.466 144 D N 0.445 120.756 120.400 -0.148 0.000 2.324 144 D HA 0.178 4.822 4.640 0.007 0.000 0.212 144 D C 1.726 177.998 176.300 -0.048 0.000 0.984 144 D CA 0.497 54.449 54.000 -0.079 0.000 0.885 144 D CB 0.157 40.917 40.800 -0.066 0.000 0.996 144 D HN 0.341 nan 8.370 nan 0.000 0.505 145 L N -0.231 120.967 121.223 -0.042 0.000 2.664 145 L HA 0.342 4.686 4.340 0.007 0.000 0.233 145 L C 1.397 178.258 176.870 -0.014 0.000 1.113 145 L CA -0.011 54.819 54.840 -0.017 0.000 0.896 145 L CB 0.599 42.653 42.059 -0.008 0.000 1.163 145 L HN -0.115 nan 8.230 nan 0.000 0.497 146 G N 2.063 110.858 108.800 -0.008 0.000 3.939 146 G HA2 0.383 4.348 3.960 0.007 0.000 0.268 146 G HA3 0.383 4.348 3.960 0.007 0.000 0.268 146 G C -0.070 174.836 174.900 0.010 0.000 1.172 146 G CA -0.076 45.027 45.100 0.006 0.000 1.614 146 G HN 0.351 nan 8.290 nan 0.000 0.639 147 K N -1.440 118.963 120.400 0.004 0.000 2.658 147 K HA 0.309 4.633 4.320 0.007 0.000 0.293 147 K C 0.404 177.016 176.600 0.021 0.000 1.026 147 K CA -0.752 55.542 56.287 0.011 0.000 0.871 147 K CB 0.783 33.288 32.500 0.008 0.000 1.524 147 K HN 0.040 nan 8.250 nan 0.000 0.400 148 E N 0.471 120.694 120.200 0.037 0.000 2.072 148 E HA -0.024 4.330 4.350 0.007 0.000 0.190 148 E C 1.023 177.676 176.600 0.088 0.000 0.982 148 E CA 1.398 57.839 56.400 0.068 0.000 0.803 148 E CB -0.409 29.342 29.700 0.084 0.000 0.755 148 E HN 0.690 nan 8.360 nan 0.000 0.453 149 G N 1.612 110.445 108.800 0.054 0.000 3.455 149 G HA2 0.295 4.260 3.960 0.007 0.000 0.250 149 G HA3 0.295 4.260 3.960 0.007 0.000 0.250 149 G C -0.363 174.493 174.900 -0.074 0.000 1.071 149 G CA -0.510 44.568 45.100 -0.038 0.000 1.812 149 G HN 0.107 nan 8.290 nan 0.000 0.643 150 V N 2.047 121.937 119.914 -0.039 0.000 2.508 150 V HA 0.191 4.316 4.120 0.007 0.000 0.281 150 V C 1.249 177.310 176.094 -0.056 0.000 1.041 150 V CA -0.383 61.896 62.300 -0.035 0.000 1.016 150 V CB 0.607 32.427 31.823 -0.006 0.000 0.984 150 V HN 0.629 nan 8.190 nan 0.000 0.478 151 T N 1.139 115.658 114.554 -0.057 0.000 2.900 151 T HA 0.062 4.416 4.350 0.007 0.000 0.307 151 T C 0.856 175.538 174.700 -0.031 0.000 1.065 151 T CA -0.521 61.544 62.100 -0.058 0.000 1.105 151 T CB 0.686 69.525 68.868 -0.049 0.000 0.979 151 T HN 0.633 nan 8.240 nan 0.000 0.544 152 D N 1.609 121.993 120.400 -0.027 0.000 2.144 152 D HA -0.079 4.566 4.640 0.007 0.000 0.199 152 D C 2.342 178.640 176.300 -0.004 0.000 0.984 152 D CA 1.602 55.597 54.000 -0.008 0.000 0.834 152 D CB -0.746 40.051 40.800 -0.006 0.000 0.955 152 D HN 0.769 nan 8.370 nan 0.000 0.465 153 A N 1.320 124.134 122.820 -0.010 0.000 1.877 153 A HA -0.200 4.125 4.320 0.007 0.000 0.216 153 A C 1.846 179.429 177.584 -0.002 0.000 1.186 153 A CA 1.783 53.816 52.037 -0.007 0.000 0.620 153 A CB -0.384 18.609 19.000 -0.012 0.000 0.822 153 A HN 0.017 nan 8.150 nan 0.000 0.443 154 D N -0.149 120.247 120.400 -0.006 0.000 2.149 154 D HA 0.037 4.681 4.640 0.007 0.000 0.201 154 D C 2.205 178.513 176.300 0.014 0.000 0.972 154 D CA 1.365 55.364 54.000 -0.001 0.000 0.835 154 D CB -0.414 40.379 40.800 -0.012 0.000 0.966 154 D HN 0.413 nan 8.370 nan 0.000 0.476 155 A N 1.054 123.884 122.820 0.016 0.000 1.902 155 A HA -0.198 4.126 4.320 0.007 0.000 0.217 155 A C 2.015 179.624 177.584 0.042 0.000 1.181 155 A CA 1.343 53.400 52.037 0.033 0.000 0.623 155 A CB -0.351 18.667 19.000 0.030 0.000 0.818 155 A HN 0.132 nan 8.150 nan 0.000 0.443 156 K N -0.226 120.190 120.400 0.027 0.000 2.148 156 K HA -0.114 4.210 4.320 0.007 0.000 0.204 156 K C 1.610 178.229 176.600 0.031 0.000 1.050 156 K CA 1.372 57.674 56.287 0.025 0.000 0.942 156 K CB -0.119 32.387 32.500 0.011 0.000 0.724 156 K HN 0.591 nan 8.250 nan 0.000 0.446 157 E N -0.092 120.127 120.200 0.031 0.000 2.427 157 E HA -0.066 4.289 4.350 0.007 0.000 0.196 157 E C 1.500 178.140 176.600 0.067 0.000 1.028 157 E CA 0.470 56.892 56.400 0.037 0.000 0.864 157 E CB 0.271 29.986 29.700 0.025 0.000 0.813 157 E HN 0.303 nan 8.360 nan 0.000 0.514 158 A N 1.011 123.882 122.820 0.086 0.000 1.993 158 A HA 0.112 4.436 4.320 0.007 0.000 0.207 158 A C 1.892 179.613 177.584 0.228 0.000 1.224 158 A CA 0.148 52.270 52.037 0.142 0.000 0.749 158 A CB 0.116 19.180 19.000 0.108 0.000 0.884 158 A HN 0.272 nan 8.150 nan 0.000 0.467 159 I N -3.656 117.013 120.570 0.166 0.000 4.310 159 I HA 0.459 4.634 4.170 0.007 0.000 0.328 159 I C -0.346 175.815 176.117 0.074 0.000 1.406 159 I CA -0.320 61.087 61.300 0.178 0.000 1.174 159 I CB 0.833 38.955 38.000 0.203 0.000 1.279 159 I HN 0.033 nan 8.210 nan 0.000 0.471 160 L N 3.576 124.822 121.223 0.039 0.000 2.297 160 L HA 0.380 4.724 4.340 0.007 0.000 0.277 160 L C 1.455 178.301 176.870 -0.041 0.000 1.040 160 L CA -0.187 54.648 54.840 -0.009 0.000 0.867 160 L CB 0.871 42.928 42.059 -0.003 0.000 1.244 160 L HN 0.285 nan 8.230 nan 0.000 0.433 161 K N 0.540 120.882 120.400 -0.096 0.000 2.442 161 K HA -0.088 4.237 4.320 0.007 0.000 0.198 161 K C 0.693 177.226 176.600 -0.110 0.000 1.044 161 K CA 1.507 57.717 56.287 -0.128 0.000 0.948 161 K CB -0.350 32.003 32.500 -0.244 0.000 0.762 161 K HN 0.656 nan 8.250 nan 0.000 0.472 162 T N -2.707 111.790 114.554 -0.094 0.000 3.054 162 T HA 0.068 4.423 4.350 0.007 0.000 0.255 162 T C 0.388 175.061 174.700 -0.047 0.000 1.035 162 T CA -0.685 61.370 62.100 -0.075 0.000 0.941 162 T CB -0.262 68.559 68.868 -0.079 0.000 1.026 162 T HN 0.215 nan 8.240 nan 0.000 0.533 163 N N 0.572 119.250 118.700 -0.036 0.000 2.453 163 N HA 0.171 4.915 4.740 0.007 0.000 0.253 163 N C 1.596 177.095 175.510 -0.017 0.000 1.252 163 N CA 0.376 53.413 53.050 -0.021 0.000 0.917 163 N CB 1.039 39.520 38.487 -0.010 0.000 1.117 163 N HN 0.284 nan 8.380 nan 0.000 0.442 164 G N 0.929 109.721 108.800 -0.013 0.000 2.446 164 G HA2 -0.186 3.778 3.960 0.007 0.000 0.217 164 G HA3 -0.186 3.778 3.960 0.007 0.000 0.217 164 G C 0.426 175.322 174.900 -0.007 0.000 1.168 164 G CA 1.140 46.234 45.100 -0.011 0.000 0.771 164 G HN 0.712 nan 8.290 nan 0.000 0.551 165 T N -1.846 112.706 114.554 -0.003 0.000 2.794 165 T HA 0.658 5.012 4.350 0.007 0.000 0.280 165 T C -0.225 174.479 174.700 0.007 0.000 0.987 165 T CA -0.855 61.246 62.100 0.002 0.000 0.993 165 T CB 2.108 70.978 68.868 0.002 0.000 0.939 165 T HN 0.141 nan 8.240 nan 0.000 0.449 166 K N 1.568 121.975 120.400 0.012 0.000 3.084 166 K HA 0.162 4.486 4.320 0.007 0.000 0.210 166 K C 1.143 177.764 176.600 0.035 0.000 1.137 166 K CA -0.319 55.982 56.287 0.024 0.000 1.010 166 K CB 0.387 32.898 32.500 0.018 0.000 0.806 166 K HN 0.836 nan 8.250 nan 0.000 0.460 167 T N -1.901 112.670 114.554 0.029 0.000 3.148 167 T HA 0.083 4.437 4.350 0.007 0.000 0.253 167 T C 0.980 175.703 174.700 0.039 0.000 1.134 167 T CA 0.282 62.400 62.100 0.031 0.000 1.051 167 T CB -0.134 68.745 68.868 0.017 0.000 0.959 167 T HN 0.104 nan 8.240 nan 0.000 0.525 168 K N 0.209 120.640 120.400 0.051 0.000 2.564 168 K HA 0.491 4.815 4.320 0.007 0.000 0.205 168 K C 1.153 177.814 176.600 0.101 0.000 1.053 168 K CA 0.048 56.369 56.287 0.056 0.000 1.072 168 K CB 0.936 33.458 32.500 0.036 0.000 0.822 168 K HN 0.373 nan 8.250 nan 0.000 0.497 169 G N 0.551 109.439 108.800 0.146 0.000 2.705 169 G HA2 -0.240 3.724 3.960 0.007 0.000 0.193 169 G HA3 -0.240 3.724 3.960 0.007 0.000 0.193 169 G C 1.116 176.211 174.900 0.325 0.000 1.015 169 G CA 0.000 45.270 45.100 0.283 0.000 0.743 169 G HN 0.228 nan 8.290 nan 0.000 0.476 170 A N 0.811 123.740 122.820 0.182 0.000 1.908 170 A HA 0.061 4.385 4.320 0.007 0.000 0.218 170 A C 1.957 179.561 177.584 0.034 0.000 1.181 170 A CA 2.674 54.761 52.037 0.085 0.000 0.627 170 A CB -0.473 18.554 19.000 0.045 0.000 0.818 170 A HN 0.709 nan 8.150 nan 0.000 0.445 171 E N 0.170 120.403 120.200 0.055 0.000 2.058 171 E HA -0.220 4.134 4.350 0.007 0.000 0.194 171 E C 1.792 178.415 176.600 0.038 0.000 0.997 171 E CA 2.032 58.453 56.400 0.035 0.000 0.801 171 E CB -0.296 29.431 29.700 0.044 0.000 0.746 171 E HN 0.634 nan 8.360 nan 0.000 0.450 172 E N -0.282 119.974 120.200 0.095 0.000 2.150 172 E HA -0.109 4.245 4.350 0.007 0.000 0.193 172 E C 1.854 178.435 176.600 -0.032 0.000 0.985 172 E CA 0.847 57.315 56.400 0.112 0.000 0.814 172 E CB -0.285 29.574 29.700 0.264 0.000 0.752 172 E HN 0.268 nan 8.360 nan 0.000 0.466 173 L N 0.092 121.179 121.223 -0.227 0.000 2.093 173 L HA 0.032 4.376 4.340 0.007 0.000 0.208 173 L C 2.009 178.796 176.870 -0.139 0.000 1.085 173 L CA 2.100 56.583 54.840 -0.594 0.000 0.755 173 L CB -0.873 40.765 42.059 -0.701 0.000 0.904 173 L HN 0.155 nan 8.230 nan 0.000 0.435 174 G N -0.669 108.084 108.800 -0.078 0.000 2.418 174 G HA2 -0.248 3.717 3.960 0.007 0.000 0.217 174 G HA3 -0.248 3.717 3.960 0.007 0.000 0.217 174 G C 1.674 176.597 174.900 0.038 0.000 1.158 174 G CA 0.762 45.844 45.100 -0.029 0.000 0.771 174 G HN 0.412 nan 8.290 nan 0.000 0.545 175 K N -0.453 119.957 120.400 0.017 0.000 2.097 175 K HA 0.032 4.356 4.320 0.007 0.000 0.205 175 K C 2.348 178.965 176.600 0.028 0.000 1.050 175 K CA 0.764 57.068 56.287 0.027 0.000 0.938 175 K CB -0.254 32.261 32.500 0.025 0.000 0.718 175 K HN 0.266 nan 8.250 nan 0.000 0.442 176 L N 0.648 121.873 121.223 0.003 0.000 2.017 176 L HA -0.135 4.209 4.340 0.007 0.000 0.208 176 L C 1.904 178.745 176.870 -0.049 0.000 1.073 176 L CA 1.643 56.459 54.840 -0.039 0.000 0.745 176 L CB -0.604 41.387 42.059 -0.114 0.000 0.894 176 L HN 0.013 nan 8.230 nan 0.000 0.432 177 F N 0.577 120.458 119.950 -0.115 0.000 2.091 177 F HA -0.268 4.263 4.527 0.006 0.000 0.299 177 F C 2.681 178.447 175.800 -0.056 0.000 1.103 177 F CA 2.206 60.154 58.000 -0.087 0.000 1.228 177 F CB -0.401 38.544 39.000 -0.093 0.000 0.984 177 F HN 0.298 nan 8.300 nan 0.000 0.477 178 E N -0.367 119.919 120.200 0.143 0.000 2.085 178 E HA -0.200 4.154 4.350 0.007 0.000 0.194 178 E C 2.279 178.894 176.600 0.025 0.000 0.994 178 E CA 1.584 58.027 56.400 0.072 0.000 0.801 178 E CB -0.103 29.627 29.700 0.050 0.000 0.743 178 E HN 0.293 nan 8.360 nan 0.000 0.453 179 S N -0.139 115.565 115.700 0.006 0.000 2.368 179 S HA -0.143 4.332 4.470 0.007 0.000 0.225 179 S C 2.026 176.606 174.600 -0.033 0.000 1.030 179 S CA 1.224 59.417 58.200 -0.013 0.000 0.999 179 S CB -0.139 63.050 63.200 -0.017 0.000 0.844 179 S HN 0.150 nan 8.310 nan 0.000 0.459 180 V N 1.889 121.762 119.914 -0.068 0.000 2.453 180 V HA -0.132 3.992 4.120 0.007 0.000 0.247 180 V C 2.268 178.324 176.094 -0.064 0.000 1.048 180 V CA 1.494 63.737 62.300 -0.095 0.000 1.049 180 V CB -0.674 31.035 31.823 -0.189 0.000 0.672 180 V HN 0.476 nan 8.190 nan 0.000 0.457 181 E N -0.103 120.076 120.200 -0.036 0.000 2.153 181 E HA -0.164 4.190 4.350 0.007 0.000 0.194 181 E C 2.252 178.851 176.600 -0.003 0.000 0.988 181 E CA 1.293 57.692 56.400 -0.002 0.000 0.811 181 E CB -0.152 29.574 29.700 0.043 0.000 0.746 181 E HN 0.438 nan 8.360 nan 0.000 0.466 182 V N 1.251 121.163 119.914 -0.004 0.000 2.358 182 V HA -0.216 3.909 4.120 0.007 0.000 0.246 182 V C 2.213 178.302 176.094 -0.009 0.000 1.047 182 V CA 1.276 63.574 62.300 -0.003 0.000 1.035 182 V CB -0.266 31.556 31.823 -0.001 0.000 0.658 182 V HN 0.240 nan 8.190 nan 0.000 0.452 183 L N -0.176 121.036 121.223 -0.017 0.000 2.093 183 L HA -0.092 4.252 4.340 0.007 0.000 0.208 183 L C 2.540 179.398 176.870 -0.020 0.000 1.085 183 L CA 2.319 57.147 54.840 -0.020 0.000 0.755 183 L CB -0.753 41.289 42.059 -0.029 0.000 0.904 183 L HN 0.295 nan 8.230 nan 0.000 0.435 184 S N -1.029 114.658 115.700 -0.023 0.000 2.355 184 S HA -0.173 4.301 4.470 0.007 0.000 0.222 184 S C 2.153 176.746 174.600 -0.011 0.000 1.031 184 S CA 0.981 59.169 58.200 -0.019 0.000 0.993 184 S CB -0.260 62.927 63.200 -0.021 0.000 0.859 184 S HN 0.386 nan 8.310 nan 0.000 0.453 185 K N 1.327 121.723 120.400 -0.007 0.000 1.987 185 K HA -0.083 4.241 4.320 0.007 0.000 0.216 185 K C 2.350 178.947 176.600 -0.004 0.000 1.051 185 K CA 1.546 57.831 56.287 -0.003 0.000 0.942 185 K CB -1.188 31.312 32.500 -0.000 0.000 0.722 185 K HN 0.401 nan 8.250 nan 0.000 0.444 186 A N 1.107 123.924 122.820 -0.005 0.000 1.869 186 A HA -0.225 4.099 4.320 0.007 0.000 0.218 186 A C 2.393 179.974 177.584 -0.006 0.000 1.203 186 A CA 3.041 55.074 52.037 -0.005 0.000 0.638 186 A CB -0.986 18.010 19.000 -0.006 0.000 0.831 186 A HN 0.436 nan 8.150 nan 0.000 0.450 187 A N -0.979 121.836 122.820 -0.008 0.000 2.019 187 A HA -0.144 4.180 4.320 0.007 0.000 0.219 187 A C 2.043 179.623 177.584 -0.007 0.000 1.164 187 A CA 2.392 54.424 52.037 -0.009 0.000 0.644 187 A CB -0.362 18.631 19.000 -0.012 0.000 0.805 187 A HN 0.463 nan 8.150 nan 0.000 0.449 188 K N 0.393 120.790 120.400 -0.006 0.000 2.155 188 K HA -0.062 4.262 4.320 0.007 0.000 0.203 188 K C 1.708 178.306 176.600 -0.003 0.000 1.052 188 K CA 1.724 58.008 56.287 -0.005 0.000 0.948 188 K CB -0.199 32.299 32.500 -0.004 0.000 0.728 188 K HN 0.653 nan 8.250 nan 0.000 0.448 189 E N -0.404 119.794 120.200 -0.003 0.000 2.122 189 E HA -0.053 4.301 4.350 0.007 0.000 0.190 189 E C 1.934 178.532 176.600 -0.003 0.000 0.977 189 E CA 0.950 57.349 56.400 -0.002 0.000 0.820 189 E CB -0.091 29.608 29.700 -0.002 0.000 0.770 189 E HN 0.277 nan 8.360 nan 0.000 0.462 190 M N 0.567 120.165 119.600 -0.003 0.000 2.202 190 M HA -0.148 4.337 4.480 0.007 0.000 0.262 190 M C 2.375 178.673 176.300 -0.003 0.000 1.063 190 M CA 0.969 56.267 55.300 -0.003 0.000 1.097 190 M CB -0.264 32.333 32.600 -0.004 0.000 1.382 190 M HN 0.142 nan 8.290 nan 0.000 0.413 191 L N 0.661 121.882 121.223 -0.003 0.000 2.072 191 L HA 0.053 4.397 4.340 0.007 0.000 0.205 191 L C 2.550 179.419 176.870 -0.002 0.000 1.079 191 L CA 1.809 56.648 54.840 -0.003 0.000 0.752 191 L CB -0.823 41.234 42.059 -0.004 0.000 0.906 191 L HN 0.144 nan 8.230 nan 0.000 0.436 192 A N -0.126 122.693 122.820 -0.002 0.000 1.877 192 A HA -0.205 4.119 4.320 0.007 0.000 0.216 192 A C 2.062 179.646 177.584 -0.001 0.000 1.186 192 A CA 1.816 53.852 52.037 -0.002 0.000 0.620 192 A CB -0.815 18.184 19.000 -0.001 0.000 0.822 192 A HN 0.609 nan 8.150 nan 0.000 0.443 193 N N 0.452 119.151 118.700 -0.002 0.000 2.166 193 N HA -0.098 4.646 4.740 0.007 0.000 0.186 193 N C 1.846 177.355 175.510 -0.002 0.000 1.019 193 N CA 1.628 54.678 53.050 -0.001 0.000 0.856 193 N CB -0.447 38.039 38.487 -0.002 0.000 0.993 193 N HN 0.442 nan 8.380 nan 0.000 0.426 194 S N 0.146 115.845 115.700 -0.002 0.000 2.428 194 S HA 0.021 4.496 4.470 0.007 0.000 0.230 194 S C 2.065 176.664 174.600 -0.002 0.000 1.014 194 S CA 0.314 58.513 58.200 -0.002 0.000 0.957 194 S CB 0.137 63.336 63.200 -0.002 0.000 0.784 194 S HN 0.095 nan 8.310 nan 0.000 0.499 195 V N 1.401 121.314 119.914 -0.001 0.000 3.235 195 V HA 0.080 4.205 4.120 0.007 0.000 0.259 195 V C 1.692 177.786 176.094 -0.001 0.000 1.133 195 V CA 1.056 63.355 62.300 -0.001 0.000 1.128 195 V CB -0.343 31.479 31.823 -0.001 0.000 0.757 195 V HN 0.374 nan 8.190 nan 0.000 0.469 196 K N -0.043 120.356 120.400 -0.001 0.000 2.444 196 K HA 0.054 4.378 4.320 0.007 0.000 0.193 196 K C 1.604 178.203 176.600 -0.001 0.000 1.024 196 K CA 0.242 56.529 56.287 -0.001 0.000 1.077 196 K CB 0.133 32.632 32.500 -0.001 0.000 0.833 196 K HN 0.499 nan 8.250 nan 0.000 0.517 197 E N 0.675 120.874 120.200 -0.001 0.000 2.427 197 E HA -0.027 4.327 4.350 0.007 0.000 0.196 197 E C 1.092 177.692 176.600 -0.001 0.000 1.028 197 E CA 0.402 56.802 56.400 -0.001 0.000 0.864 197 E CB 0.157 29.856 29.700 -0.001 0.000 0.813 197 E HN 0.267 nan 8.360 nan 0.000 0.514 198 L N 0.493 121.716 121.223 -0.001 0.000 2.599 198 L HA 0.035 4.379 4.340 0.007 0.000 0.230 198 L C 1.110 177.980 176.870 -0.001 0.000 1.141 198 L CA 0.727 55.566 54.840 -0.001 0.000 0.877 198 L CB -0.050 42.008 42.059 -0.001 0.000 1.009 198 L HN 0.154 nan 8.230 nan 0.000 0.447 199 T N -6.167 108.386 114.554 -0.001 0.000 3.684 199 T HA 0.282 4.637 4.350 0.007 0.000 0.317 199 T C 0.161 174.861 174.700 -0.000 0.000 0.922 199 T CA -0.342 61.758 62.100 -0.000 0.000 0.999 199 T CB 0.280 69.148 68.868 -0.000 0.000 1.204 199 T HN -0.006 nan 8.240 nan 0.000 0.534 200 S N 0.000 115.700 115.700 -0.000 0.000 2.498 200 S HA 0.000 4.474 4.470 0.007 0.000 0.327 200 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 200 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 200 S HN 0.000 nan 8.310 nan 0.000 0.517