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 2w56_1_A DATA FIRST_RESID 3 DATA SEQUENCE KLTFTASSLP VSKKLHKLLS KQLTAHLLSS EALTTSRYLV FNFRDKSYSA DATA SEQUENCE DEGGFHPVEM AICQTSTGEW SIEYITDFAY MXXYYPELER NLDFDFRVGQ DATA SEQUENCE FFVAYRGWLP MQGSRDAKEL YRLWESNFLA YVDMDAYNEI AITAQ 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.549 176.600 -0.084 0.000 0.988 3 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 3 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 4 L N 0.852 121.994 121.223 -0.135 0.000 2.362 4 L HA 0.722 5.068 4.340 0.010 0.000 0.271 4 L C 0.060 176.832 176.870 -0.165 0.000 1.002 4 L CA -0.705 53.961 54.840 -0.291 0.000 0.818 4 L CB 1.942 43.551 42.059 -0.749 0.000 1.298 4 L HN 0.898 nan 8.230 nan 0.000 0.420 5 T N 0.874 115.373 114.554 -0.092 0.000 2.797 5 T HA 0.715 5.071 4.350 0.010 0.000 0.279 5 T C -0.730 173.880 174.700 -0.150 0.000 0.991 5 T CA -0.295 61.778 62.100 -0.045 0.000 0.979 5 T CB 0.439 69.319 68.868 0.021 0.000 0.943 5 T HN 0.218 nan 8.240 nan 0.000 0.444 6 F N 2.340 122.228 119.950 -0.103 0.000 2.450 6 F HA 0.498 5.032 4.527 0.011 0.000 0.332 6 F C 1.434 177.166 175.800 -0.113 0.000 1.093 6 F CA -0.547 57.351 58.000 -0.171 0.000 1.003 6 F CB 2.051 40.682 39.000 -0.615 0.000 1.151 6 F HN 0.673 nan 8.300 nan 0.000 0.474 7 T N 0.157 114.786 114.554 0.124 0.000 2.828 7 T HA 0.657 5.013 4.350 0.010 0.000 0.290 7 T C 0.217 174.966 174.700 0.082 0.000 1.019 7 T CA -0.872 61.274 62.100 0.076 0.000 1.031 7 T CB 1.103 70.003 68.868 0.053 0.000 1.001 7 T HN 0.766 nan 8.240 nan 0.000 0.531 8 A N 1.535 124.389 122.820 0.058 0.000 2.366 8 A HA 0.585 4.911 4.320 0.010 0.000 0.249 8 A C 0.516 178.106 177.584 0.011 0.000 1.084 8 A CA -0.669 51.396 52.037 0.045 0.000 0.794 8 A CB -0.029 18.993 19.000 0.038 0.000 1.034 8 A HN 0.876 nan 8.150 nan 0.000 0.491 9 S N -0.646 115.035 115.700 -0.033 0.000 2.607 9 S HA 0.414 4.890 4.470 0.010 0.000 0.303 9 S C 1.282 175.887 174.600 0.009 0.000 1.086 9 S CA -0.019 58.133 58.200 -0.081 0.000 0.995 9 S CB 1.791 64.781 63.200 -0.350 0.000 1.084 9 S HN 0.990 nan 8.310 nan 0.000 0.507 10 S N 0.534 116.306 115.700 0.119 0.000 2.474 10 S HA 0.114 4.590 4.470 0.010 0.000 0.235 10 S C 0.439 175.075 174.600 0.061 0.000 0.997 10 S CA 0.484 58.750 58.200 0.110 0.000 0.949 10 S CB -0.495 62.793 63.200 0.146 0.000 0.766 10 S HN 0.508 nan 8.310 nan 0.000 0.517 11 L N 1.672 122.930 121.223 0.058 0.000 2.322 11 L HA 0.461 4.807 4.340 0.010 0.000 0.269 11 L C -2.435 174.311 176.870 -0.206 0.000 1.012 11 L CA -2.781 51.983 54.840 -0.127 0.000 0.815 11 L CB 1.636 43.490 42.059 -0.342 0.000 1.295 11 L HN -0.132 nan 8.230 nan 0.000 0.438 12 P HA 0.086 nan 4.420 nan 0.000 0.237 12 P C -0.455 176.798 177.300 -0.078 0.000 1.788 12 P CA -0.134 62.911 63.100 -0.091 0.000 1.061 12 P CB -0.006 31.686 31.700 -0.014 0.000 1.967 13 V N 2.569 122.356 119.914 -0.211 0.000 2.485 13 V HA 0.031 4.157 4.120 0.010 0.000 0.287 13 V C 1.418 177.334 176.094 -0.297 0.000 1.022 13 V CA 0.283 62.470 62.300 -0.189 0.000 1.067 13 V CB 0.116 31.742 31.823 -0.328 0.000 0.967 13 V HN 0.531 nan 8.190 nan 0.000 0.479 14 S N 4.087 119.642 115.700 -0.242 0.000 2.632 14 S HA 0.318 4.794 4.470 0.010 0.000 0.267 14 S C 0.957 175.275 174.600 -0.470 0.000 1.276 14 S CA -0.563 57.475 58.200 -0.269 0.000 0.998 14 S CB 1.159 64.269 63.200 -0.151 0.000 0.953 14 S HN 0.660 nan 8.310 nan 0.000 0.547 15 K N 1.015 121.244 120.400 -0.284 0.000 2.211 15 K HA -0.068 4.258 4.320 0.010 0.000 0.204 15 K C 1.917 178.428 176.600 -0.148 0.000 1.047 15 K CA 1.368 57.545 56.287 -0.183 0.000 0.935 15 K CB -0.177 32.293 32.500 -0.050 0.000 0.728 15 K HN 0.656 nan 8.250 nan 0.000 0.452 16 K N 0.024 120.333 120.400 -0.152 0.000 2.097 16 K HA -0.152 4.174 4.320 0.010 0.000 0.206 16 K C 1.894 178.417 176.600 -0.128 0.000 1.049 16 K CA 1.073 57.289 56.287 -0.118 0.000 0.933 16 K CB -0.135 32.294 32.500 -0.120 0.000 0.717 16 K HN 0.072 nan 8.250 nan 0.000 0.442 17 L N 0.922 122.029 121.223 -0.193 0.000 2.056 17 L HA -0.130 4.216 4.340 0.010 0.000 0.207 17 L C 1.831 178.596 176.870 -0.174 0.000 1.078 17 L CA 1.842 56.582 54.840 -0.166 0.000 0.749 17 L CB -0.660 41.300 42.059 -0.164 0.000 0.901 17 L HN 0.235 nan 8.230 nan 0.000 0.433 18 H N -0.550 118.330 119.070 -0.317 0.000 2.352 18 H HA -0.180 4.382 4.556 0.010 0.000 0.299 18 H C 2.110 177.377 175.328 -0.102 0.000 1.097 18 H CA 1.554 57.346 56.048 -0.426 0.000 1.311 18 H CB 0.097 29.626 29.762 -0.388 0.000 1.377 18 H HN 0.332 nan 8.280 nan 0.000 0.504 19 K N 0.362 120.798 120.400 0.060 0.000 2.057 19 K HA -0.147 4.179 4.320 0.010 0.000 0.207 19 K C 2.168 178.795 176.600 0.045 0.000 1.049 19 K CA 1.024 57.345 56.287 0.056 0.000 0.931 19 K CB -0.189 32.326 32.500 0.026 0.000 0.714 19 K HN 0.064 nan 8.250 nan 0.000 0.440 20 L N 1.671 122.903 121.223 0.014 0.000 1.990 20 L HA -0.220 4.126 4.340 0.010 0.000 0.213 20 L C 1.852 178.753 176.870 0.052 0.000 1.072 20 L CA 1.752 56.612 54.840 0.034 0.000 0.755 20 L CB -0.491 41.578 42.059 0.017 0.000 0.889 20 L HN 0.151 nan 8.230 nan 0.000 0.432 21 L N -1.420 119.794 121.223 -0.014 0.000 2.027 21 L HA -0.161 4.185 4.340 0.010 0.000 0.206 21 L C 2.663 179.577 176.870 0.073 0.000 1.074 21 L CA 1.559 56.329 54.840 -0.116 0.000 0.745 21 L CB -0.864 41.027 42.059 -0.280 0.000 0.898 21 L HN 0.416 nan 8.230 nan 0.000 0.433 22 S N -0.345 115.432 115.700 0.127 0.000 2.341 22 S HA -0.070 4.406 4.470 0.010 0.000 0.216 22 S C 1.982 176.610 174.600 0.047 0.000 1.034 22 S CA 0.763 59.018 58.200 0.092 0.000 0.964 22 S CB 0.131 63.412 63.200 0.136 0.000 0.882 22 S HN 0.275 nan 8.310 nan 0.000 0.469 23 K N 0.247 120.680 120.400 0.055 0.000 2.098 23 K HA 0.081 4.407 4.320 0.010 0.000 0.203 23 K C 2.423 179.058 176.600 0.058 0.000 1.051 23 K CA 1.044 57.345 56.287 0.023 0.000 0.957 23 K CB -0.162 32.360 32.500 0.037 0.000 0.738 23 K HN 0.381 nan 8.250 nan 0.000 0.447 24 Q N 0.122 119.995 119.800 0.122 0.000 2.302 24 Q HA 0.101 4.447 4.340 0.010 0.000 0.202 24 Q C 1.708 177.872 176.000 0.274 0.000 0.936 24 Q CA 0.655 56.583 55.803 0.208 0.000 0.886 24 Q CB 0.407 29.223 28.738 0.130 0.000 0.986 24 Q HN 0.203 nan 8.270 nan 0.000 0.487 25 L N -1.838 119.507 121.223 0.203 0.000 2.919 25 L HA 0.102 4.448 4.340 0.010 0.000 0.169 25 L C 2.046 179.016 176.870 0.167 0.000 1.228 25 L CA 0.508 55.475 54.840 0.212 0.000 0.862 25 L CB -0.416 41.804 42.059 0.268 0.000 1.313 25 L HN -0.016 nan 8.230 nan 0.000 0.526 26 T N 0.820 115.467 114.554 0.156 0.000 2.665 26 T HA -0.223 4.132 4.350 0.010 0.000 0.268 26 T C 1.794 176.487 174.700 -0.011 0.000 1.035 26 T CA 1.664 63.797 62.100 0.056 0.000 1.151 26 T CB -0.317 68.557 68.868 0.011 0.000 0.862 26 T HN 0.398 nan 8.240 nan 0.000 0.438 27 A N 0.431 123.216 122.820 -0.059 0.000 2.125 27 A HA -0.099 4.227 4.320 0.010 0.000 0.219 27 A C 1.738 179.176 177.584 -0.243 0.000 1.156 27 A CA 1.413 53.346 52.037 -0.174 0.000 0.671 27 A CB -0.628 18.221 19.000 -0.252 0.000 0.794 27 A HN 0.697 nan 8.150 nan 0.000 0.459 28 H N -2.038 117.041 119.070 0.015 0.000 2.648 28 H HA 0.382 4.944 4.556 0.010 0.000 0.265 28 H C 1.410 176.740 175.328 0.003 0.000 0.961 28 H CA 0.440 56.495 56.048 0.011 0.000 1.185 28 H CB 0.401 30.172 29.762 0.016 0.000 1.449 28 H HN 0.374 nan 8.280 nan 0.000 0.523 29 L N -0.257 121.021 121.223 0.091 0.000 2.685 29 L HA 0.275 4.621 4.340 0.010 0.000 0.235 29 L C -0.295 176.578 176.870 0.005 0.000 1.070 29 L CA 0.179 55.045 54.840 0.043 0.000 0.888 29 L CB 0.841 42.916 42.059 0.026 0.000 1.203 29 L HN 0.044 nan 8.230 nan 0.000 0.499 30 L N -0.410 120.807 121.223 -0.010 0.000 2.333 30 L HA 0.454 4.800 4.340 0.010 0.000 0.269 30 L C 0.298 177.159 176.870 -0.015 0.000 1.010 30 L CA -0.611 54.215 54.840 -0.024 0.000 0.818 30 L CB 2.019 44.048 42.059 -0.050 0.000 1.306 30 L HN 0.031 nan 8.230 nan 0.000 0.430 31 S N 0.085 115.781 115.700 -0.008 0.000 2.632 31 S HA 0.212 4.688 4.470 0.010 0.000 0.267 31 S C 0.897 175.497 174.600 0.000 0.000 1.276 31 S CA -0.512 57.687 58.200 -0.003 0.000 0.998 31 S CB 1.607 64.809 63.200 0.003 0.000 0.953 31 S HN 0.587 nan 8.310 nan 0.000 0.547 32 S N 0.335 116.037 115.700 0.003 0.000 2.368 32 S HA -0.057 4.419 4.470 0.010 0.000 0.224 32 S C 0.915 175.529 174.600 0.024 0.000 1.029 32 S CA 0.907 59.114 58.200 0.012 0.000 0.988 32 S CB -0.503 62.702 63.200 0.008 0.000 0.838 32 S HN 0.868 nan 8.310 nan 0.000 0.462 33 E N 1.812 122.023 120.200 0.018 0.000 1.944 33 E HA 0.365 4.721 4.350 0.010 0.000 0.272 33 E C -0.464 176.151 176.600 0.025 0.000 1.195 33 E CA -0.095 56.317 56.400 0.021 0.000 0.926 33 E CB -0.192 29.517 29.700 0.014 0.000 1.051 33 E HN 0.363 nan 8.360 nan 0.000 0.404 34 A N 4.798 127.642 122.820 0.039 0.000 1.977 34 A HA -0.241 4.085 4.320 0.010 0.000 0.256 34 A C 0.956 178.565 177.584 0.041 0.000 1.365 34 A CA 0.363 52.430 52.037 0.050 0.000 0.721 34 A CB -1.563 17.459 19.000 0.037 0.000 1.192 34 A HN 0.848 nan 8.150 nan 0.000 0.289 35 L N 0.423 121.675 121.223 0.048 0.000 2.646 35 L HA -0.401 3.945 4.340 0.010 0.000 0.231 35 L C 2.839 179.811 176.870 0.169 0.000 1.882 35 L CA 4.345 59.248 54.840 0.105 0.000 0.753 35 L CB -1.519 40.583 42.059 0.073 0.000 1.432 35 L HN 1.662 nan 8.230 nan 0.000 0.393 36 T N -4.017 110.606 114.554 0.114 0.000 2.653 36 T HA -0.217 4.139 4.350 0.010 0.000 0.268 36 T C 1.495 176.232 174.700 0.062 0.000 1.035 36 T CA 3.947 66.099 62.100 0.086 0.000 1.154 36 T CB -1.101 67.794 68.868 0.045 0.000 0.862 36 T HN 0.756 nan 8.240 nan 0.000 0.441 37 T N 0.378 114.966 114.554 0.057 0.000 3.113 37 T HA 0.457 4.813 4.350 0.010 0.000 0.256 37 T C 1.274 176.012 174.700 0.063 0.000 1.131 37 T CA 0.731 62.856 62.100 0.041 0.000 1.074 37 T CB -0.162 68.724 68.868 0.030 0.000 0.944 37 T HN 0.408 nan 8.240 nan 0.000 0.516 38 S N 0.608 116.376 115.700 0.114 0.000 2.565 38 S HA 0.456 4.932 4.470 0.010 0.000 0.274 38 S C 0.879 175.596 174.600 0.196 0.000 1.309 38 S CA -0.674 57.627 58.200 0.168 0.000 1.043 38 S CB 1.387 64.711 63.200 0.208 0.000 0.939 38 S HN 0.464 nan 8.310 nan 0.000 0.504 39 R N 0.544 121.150 120.500 0.177 0.000 2.487 39 R HA 0.196 4.542 4.340 0.010 0.000 0.272 39 R C -0.995 175.484 176.300 0.299 0.000 0.928 39 R CA 0.146 56.296 56.100 0.084 0.000 1.077 39 R CB 0.544 30.849 30.300 0.008 0.000 1.265 39 R HN 0.646 nan 8.270 nan 0.000 0.537 40 Y N 0.920 121.365 120.300 0.242 0.000 2.401 40 Y HA 0.423 4.979 4.550 0.010 0.000 0.330 40 Y C -1.473 174.541 175.900 0.190 0.000 1.071 40 Y CA -0.978 57.270 58.100 0.247 0.000 1.049 40 Y CB 1.353 39.891 38.460 0.130 0.000 1.239 40 Y HN -0.191 nan 8.280 nan 0.000 0.437 41 L N 6.553 127.692 121.223 -0.140 0.000 2.365 41 L HA 0.766 5.112 4.340 0.010 0.000 0.273 41 L C -1.136 175.444 176.870 -0.483 0.000 1.000 41 L CA -1.330 53.308 54.840 -0.337 0.000 0.819 41 L CB 1.939 43.727 42.059 -0.452 0.000 1.284 41 L HN 0.329 nan 8.230 nan 0.000 0.418 42 V N 2.528 122.170 119.914 -0.452 0.000 2.555 42 V HA 0.493 4.619 4.120 0.010 0.000 0.302 42 V C -0.725 175.132 176.094 -0.395 0.000 1.038 42 V CA -0.472 61.655 62.300 -0.289 0.000 0.887 42 V CB 1.951 33.718 31.823 -0.092 0.000 0.991 42 V HN 0.392 nan 8.190 nan 0.000 0.434 43 F N 2.523 122.438 119.950 -0.059 0.000 2.482 43 F HA 0.553 5.085 4.527 0.009 0.000 0.331 43 F C 0.285 176.051 175.800 -0.056 0.000 1.115 43 F CA -0.446 57.495 58.000 -0.099 0.000 0.955 43 F CB 1.705 40.708 39.000 0.004 0.000 1.136 43 F HN 0.431 nan 8.300 nan 0.000 0.452 44 N N 2.720 121.384 118.700 -0.060 0.000 2.399 44 N HA 0.518 5.264 4.740 0.010 0.000 0.284 44 N C -1.698 173.710 175.510 -0.171 0.000 1.025 44 N CA -0.513 52.548 53.050 0.019 0.000 0.885 44 N CB 1.428 39.931 38.487 0.027 0.000 1.339 44 N HN 0.307 nan 8.380 nan 0.000 0.487 45 F N 1.366 121.379 119.950 0.105 0.000 2.426 45 F HA 0.513 5.047 4.527 0.010 0.000 0.348 45 F C 0.442 176.299 175.800 0.094 0.000 1.124 45 F CA -0.819 57.186 58.000 0.009 0.000 1.008 45 F CB 1.492 40.325 39.000 -0.279 0.000 1.139 45 F HN 0.164 nan 8.300 nan 0.000 0.452 46 R N 2.239 122.962 120.500 0.371 0.000 2.574 46 R HA 0.292 4.638 4.340 0.010 0.000 0.288 46 R C -1.816 174.746 176.300 0.437 0.000 1.004 46 R CA -0.744 55.578 56.100 0.370 0.000 0.895 46 R CB 1.568 31.999 30.300 0.217 0.000 1.191 46 R HN 0.609 nan 8.270 nan 0.000 0.444 47 D N 3.401 124.058 120.400 0.429 0.000 2.313 47 D HA 0.119 4.765 4.640 0.010 0.000 0.239 47 D C 0.168 176.640 176.300 0.287 0.000 1.142 47 D CA -0.103 54.084 54.000 0.312 0.000 0.847 47 D CB 1.536 42.543 40.800 0.345 0.000 1.082 47 D HN 0.532 nan 8.370 nan 0.000 0.480 48 K N 1.280 121.806 120.400 0.209 0.000 2.283 48 K HA -0.084 4.241 4.320 0.010 0.000 0.202 48 K C 1.607 178.310 176.600 0.172 0.000 1.048 48 K CA 1.061 57.453 56.287 0.174 0.000 0.948 48 K CB 0.154 32.727 32.500 0.122 0.000 0.742 48 K HN 0.453 nan 8.250 nan 0.000 0.458 49 S N -0.465 115.345 115.700 0.182 0.000 2.593 49 S HA -0.031 4.445 4.470 0.010 0.000 0.217 49 S C 0.386 175.100 174.600 0.190 0.000 0.966 49 S CA -0.536 57.755 58.200 0.150 0.000 0.914 49 S CB -0.323 62.946 63.200 0.116 0.000 0.776 49 S HN 0.231 nan 8.310 nan 0.000 0.523 50 Y N 4.473 124.864 120.300 0.152 0.000 2.805 50 Y HA 0.332 4.871 4.550 -0.018 0.000 0.331 50 Y C 0.332 176.353 175.900 0.201 0.000 1.241 50 Y CA 0.152 58.363 58.100 0.186 0.000 1.546 50 Y CB 0.013 38.613 38.460 0.233 0.000 1.248 50 Y HN 0.445 nan 8.280 nan 0.000 0.559 51 S N 3.337 118.790 115.700 -0.412 0.000 2.607 51 S HA 0.758 5.234 4.470 0.010 0.000 0.273 51 S C 0.296 174.590 174.600 -0.509 0.000 1.148 51 S CA -0.580 57.407 58.200 -0.354 0.000 0.833 51 S CB 1.310 64.392 63.200 -0.196 0.000 1.130 51 S HN 0.873 nan 8.310 nan 0.000 0.470 52 A N 0.606 123.013 122.820 -0.687 0.000 1.969 52 A HA -0.007 4.319 4.320 0.010 0.000 0.218 52 A C 1.699 179.080 177.584 -0.338 0.000 1.169 52 A CA 2.031 53.659 52.037 -0.681 0.000 0.635 52 A CB -1.145 17.286 19.000 -0.949 0.000 0.810 52 A HN 0.924 nan 8.150 nan 0.000 0.445 53 D N -0.372 119.858 120.400 -0.284 0.000 2.091 53 D HA -0.103 4.543 4.640 0.010 0.000 0.199 53 D C 1.532 177.754 176.300 -0.130 0.000 0.980 53 D CA 1.627 55.519 54.000 -0.180 0.000 0.831 53 D CB -0.091 40.619 40.800 -0.151 0.000 0.987 53 D HN 0.545 nan 8.370 nan 0.000 0.460 54 E N -0.974 119.151 120.200 -0.125 0.000 2.562 54 E HA 0.379 4.735 4.350 0.010 0.000 0.214 54 E C 0.978 177.542 176.600 -0.060 0.000 0.979 54 E CA 0.167 56.520 56.400 -0.078 0.000 1.002 54 E CB 1.165 30.830 29.700 -0.058 0.000 1.048 54 E HN 0.317 nan 8.360 nan 0.000 0.488 55 G N 0.955 109.697 108.800 -0.095 0.000 2.547 55 G HA2 -0.063 3.903 3.960 0.010 0.000 0.271 55 G HA3 -0.063 3.903 3.960 0.010 0.000 0.271 55 G C 0.584 175.565 174.900 0.135 0.000 1.209 55 G CA -0.289 44.809 45.100 -0.005 0.000 0.959 55 G HN 0.963 nan 8.290 nan 0.000 0.563 56 G N -2.891 106.028 108.800 0.199 0.000 2.306 56 G HA2 0.455 4.421 3.960 0.010 0.000 0.262 56 G HA3 0.455 4.421 3.960 0.010 0.000 0.262 56 G C -0.487 174.446 174.900 0.054 0.000 1.263 56 G CA 0.042 45.227 45.100 0.143 0.000 1.088 56 G HN 1.492 nan 8.290 nan 0.000 0.489 57 F N 1.935 121.953 119.950 0.114 0.000 2.396 57 F HA 0.461 5.032 4.527 0.073 0.000 0.343 57 F C 1.443 177.218 175.800 -0.042 0.000 1.104 57 F CA -0.229 57.743 58.000 -0.046 0.000 1.161 57 F CB 0.782 39.615 39.000 -0.278 0.000 1.146 57 F HN 0.376 nan 8.300 nan 0.000 0.522 58 H N 3.280 122.352 119.070 0.002 0.000 2.928 58 H HA 0.089 4.635 4.556 -0.016 0.000 0.338 58 H C -2.018 173.377 175.328 0.112 0.000 1.047 58 H CA -1.782 54.153 56.048 -0.187 0.000 1.435 58 H CB 0.240 30.055 29.762 0.088 0.000 1.428 58 H HN 0.255 nan 8.280 nan 0.000 0.590 59 P HA 0.005 nan 4.420 nan 0.000 0.269 59 P C -0.739 176.811 177.300 0.415 0.000 1.209 59 P CA -0.032 63.225 63.100 0.262 0.000 0.776 59 P CB 0.837 32.611 31.700 0.123 0.000 0.876 60 V N 2.166 122.321 119.914 0.403 0.000 2.656 60 V HA 0.429 4.554 4.120 0.010 0.000 0.307 60 V C -0.117 176.263 176.094 0.476 0.000 1.051 60 V CA -0.506 62.031 62.300 0.395 0.000 0.893 60 V CB 1.906 33.831 31.823 0.170 0.000 0.999 60 V HN 0.535 nan 8.190 nan 0.000 0.426 61 E N 4.281 124.773 120.200 0.487 0.000 2.248 61 E HA 0.766 5.122 4.350 0.010 0.000 0.267 61 E C -1.510 175.348 176.600 0.431 0.000 0.877 61 E CA -0.707 55.991 56.400 0.497 0.000 0.759 61 E CB 1.877 31.923 29.700 0.577 0.000 1.182 61 E HN 0.704 nan 8.360 nan 0.000 0.418 62 M N 2.347 122.142 119.600 0.326 0.000 2.457 62 M HA 0.699 5.185 4.480 0.010 0.000 0.300 62 M C -1.015 175.238 176.300 -0.077 0.000 1.141 62 M CA -0.950 54.402 55.300 0.086 0.000 0.901 62 M CB 2.297 34.987 32.600 0.149 0.000 1.687 62 M HN 0.497 nan 8.290 nan 0.000 0.449 63 A N 3.246 125.744 122.820 -0.536 0.000 2.386 63 A HA 0.999 5.324 4.320 0.010 0.000 0.311 63 A C -0.928 176.503 177.584 -0.255 0.000 1.068 63 A CA -0.783 50.955 52.037 -0.497 0.000 0.743 63 A CB 1.316 19.875 19.000 -0.736 0.000 1.258 63 A HN 0.972 nan 8.150 nan 0.000 0.429 64 I N -1.028 119.439 120.570 -0.171 0.000 2.730 64 I HA 0.809 4.985 4.170 0.010 0.000 0.298 64 I C -0.535 175.708 176.117 0.210 0.000 1.089 64 I CA -0.900 60.467 61.300 0.112 0.000 1.041 64 I CB 1.893 40.062 38.000 0.281 0.000 1.235 64 I HN 0.842 nan 8.210 nan 0.000 0.423 65 C N 2.980 122.494 119.300 0.356 0.000 2.547 65 C HA 0.567 5.033 4.460 0.010 0.000 0.313 65 C C -0.216 174.792 174.990 0.030 0.000 1.191 65 C CA -0.560 58.664 59.018 0.344 0.000 1.474 65 C CB 1.400 29.355 27.740 0.360 0.000 2.081 65 C HN 1.041 nan 8.230 nan 0.000 0.476 66 Q N 2.518 122.065 119.800 -0.422 0.000 2.286 66 Q HA 0.484 4.830 4.340 0.010 0.000 0.257 66 Q C 0.725 176.457 176.000 -0.446 0.000 0.941 66 Q CA 0.188 55.416 55.803 -0.959 0.000 0.912 66 Q CB 1.229 29.073 28.738 -1.491 0.000 1.192 66 Q HN 0.966 nan 8.270 nan 0.000 0.410 67 T N -0.041 114.287 114.554 -0.376 0.000 2.754 67 T HA 0.090 4.446 4.350 0.010 0.000 0.286 67 T C 1.381 175.963 174.700 -0.198 0.000 0.997 67 T CA -0.084 61.891 62.100 -0.208 0.000 0.982 67 T CB 0.942 69.720 68.868 -0.150 0.000 1.027 67 T HN 0.727 nan 8.240 nan 0.000 0.529 68 S N 0.065 115.689 115.700 -0.126 0.000 2.402 68 S HA -0.199 4.277 4.470 0.010 0.000 0.233 68 S C 1.966 176.502 174.600 -0.107 0.000 1.030 68 S CA 1.651 59.789 58.200 -0.103 0.000 1.003 68 S CB -1.605 61.554 63.200 -0.068 0.000 0.813 68 S HN 1.046 nan 8.310 nan 0.000 0.477 69 T N -3.167 111.319 114.554 -0.114 0.000 3.057 69 T HA 0.529 4.885 4.350 0.010 0.000 0.254 69 T C 1.609 176.234 174.700 -0.125 0.000 1.094 69 T CA 0.731 62.772 62.100 -0.098 0.000 1.088 69 T CB 0.089 68.912 68.868 -0.076 0.000 0.934 69 T HN 1.103 nan 8.240 nan 0.000 0.497 70 G N 0.729 109.407 108.800 -0.202 0.000 2.211 70 G HA2 -0.168 3.798 3.960 0.010 0.000 0.201 70 G HA3 -0.168 3.798 3.960 0.010 0.000 0.201 70 G C -0.163 174.538 174.900 -0.333 0.000 0.997 70 G CA -0.190 44.758 45.100 -0.253 0.000 0.652 70 G HN 0.601 nan 8.290 nan 0.000 0.500 71 E N -0.867 119.171 120.200 -0.270 0.000 2.392 71 E HA 0.447 4.802 4.350 0.010 0.000 0.256 71 E C -0.536 175.817 176.600 -0.413 0.000 1.145 71 E CA -0.352 55.918 56.400 -0.217 0.000 0.929 71 E CB 0.519 30.159 29.700 -0.100 0.000 0.998 71 E HN 0.328 nan 8.360 nan 0.000 0.442 72 W N 0.322 121.476 121.300 -0.242 0.000 2.587 72 W HA 0.320 4.986 4.660 0.011 0.000 0.324 72 W C -0.603 175.851 176.519 -0.108 0.000 1.040 72 W CA -0.465 56.731 57.345 -0.248 0.000 1.222 72 W CB 1.586 30.747 29.460 -0.498 0.000 1.381 72 W HN 0.172 nan 8.180 nan 0.000 0.483 73 S N 3.423 119.233 115.700 0.183 0.000 2.451 73 S HA 0.509 4.984 4.470 0.010 0.000 0.301 73 S C -0.201 174.516 174.600 0.195 0.000 1.116 73 S CA -0.724 57.578 58.200 0.169 0.000 1.093 73 S CB 0.611 63.875 63.200 0.105 0.000 1.017 73 S HN 0.285 nan 8.310 nan 0.000 0.482 74 I N 3.363 124.008 120.570 0.124 0.000 2.533 74 I HA 0.061 4.237 4.170 0.010 0.000 0.284 74 I C 1.465 177.627 176.117 0.075 0.000 1.109 74 I CA 0.101 61.413 61.300 0.020 0.000 1.412 74 I CB 0.524 38.373 38.000 -0.253 0.000 1.396 74 I HN 0.725 nan 8.210 nan 0.000 0.543 75 E N 6.036 126.324 120.200 0.147 0.000 2.127 75 E HA 0.002 4.358 4.350 0.010 0.000 0.191 75 E C -0.609 176.291 176.600 0.500 0.000 0.964 75 E CA 0.851 57.428 56.400 0.295 0.000 0.832 75 E CB 0.484 30.364 29.700 0.300 0.000 0.790 75 E HN 0.709 nan 8.360 nan 0.000 0.465 76 Y N -1.973 118.581 120.300 0.424 0.000 2.641 76 Y HA 0.583 5.138 4.550 0.008 0.000 0.333 76 Y C -1.353 174.775 175.900 0.380 0.000 1.174 76 Y CA -1.180 57.186 58.100 0.443 0.000 1.057 76 Y CB 0.908 39.533 38.460 0.275 0.000 1.322 76 Y HN -0.265 nan 8.280 nan 0.000 0.457 77 I N 2.652 123.560 120.570 0.563 0.000 2.478 77 I HA 0.523 4.699 4.170 0.010 0.000 0.287 77 I C -1.078 175.137 176.117 0.163 0.000 1.042 77 I CA -0.624 60.855 61.300 0.297 0.000 1.067 77 I CB 2.471 40.547 38.000 0.125 0.000 1.233 77 I HN 0.782 nan 8.210 nan 0.000 0.431 78 T N 3.406 118.024 114.554 0.107 0.000 2.876 78 T HA 0.313 4.668 4.350 0.010 0.000 0.289 78 T C -1.060 173.513 174.700 -0.212 0.000 1.014 78 T CA -0.626 61.360 62.100 -0.190 0.000 0.986 78 T CB 2.248 70.913 68.868 -0.338 0.000 1.021 78 T HN 0.496 nan 8.240 nan 0.000 0.458 79 D N 1.697 121.892 120.400 -0.340 0.000 2.391 79 D HA 0.439 5.085 4.640 0.010 0.000 0.245 79 D C -1.150 175.002 176.300 -0.247 0.000 1.069 79 D CA -0.409 53.562 54.000 -0.048 0.000 0.831 79 D CB 0.916 41.778 40.800 0.103 0.000 1.204 79 D HN 0.265 nan 8.370 nan 0.000 0.503 80 F N 1.340 121.310 119.950 0.033 0.000 2.523 80 F HA 0.753 5.282 4.527 0.004 0.000 0.329 80 F C 0.623 176.273 175.800 -0.250 0.000 1.061 80 F CA -0.513 57.434 58.000 -0.087 0.000 0.967 80 F CB 2.168 41.114 39.000 -0.090 0.000 1.218 80 F HN 0.424 nan 8.300 nan 0.000 0.480 81 A N 0.612 123.387 122.820 -0.075 0.000 2.605 81 A HA 0.645 4.971 4.320 0.010 0.000 0.294 81 A C -2.174 175.368 177.584 -0.071 0.000 1.062 81 A CA -0.748 51.147 52.037 -0.237 0.000 0.682 81 A CB 0.490 19.184 19.000 -0.511 0.000 1.278 81 A HN 0.535 nan 8.150 nan 0.000 0.410 82 Y N 1.911 122.315 120.300 0.173 0.000 2.377 82 Y HA 0.454 5.001 4.550 -0.005 0.000 0.330 82 Y C 1.036 176.990 175.900 0.089 0.000 1.108 82 Y CA 0.279 58.435 58.100 0.094 0.000 1.308 82 Y CB 0.527 38.990 38.460 0.005 0.000 1.216 82 Y HN 0.515 nan 8.280 nan 0.000 0.518 87 Y N 6.170 126.589 120.300 0.197 0.000 2.865 87 Y HA 0.071 4.629 4.550 0.013 0.000 0.338 87 Y C -2.053 173.894 175.900 0.079 0.000 1.269 87 Y CA -1.406 56.751 58.100 0.096 0.000 1.585 87 Y CB 0.411 38.923 38.460 0.087 0.000 1.224 87 Y HN 0.052 nan 8.280 nan 0.000 0.554 88 P HA 0.048 nan 4.420 nan 0.000 0.244 88 P C -1.096 176.182 177.300 -0.037 0.000 1.769 88 P CA 0.041 62.928 63.100 -0.355 0.000 1.102 88 P CB 0.143 31.455 31.700 -0.647 0.000 1.937 89 E N 1.994 122.334 120.200 0.233 0.000 2.197 89 E HA 0.323 4.679 4.350 0.010 0.000 0.281 89 E C -0.902 175.892 176.600 0.323 0.000 0.995 89 E CA -0.883 55.699 56.400 0.302 0.000 0.808 89 E CB 0.625 30.497 29.700 0.287 0.000 1.093 89 E HN 0.137 nan 8.360 nan 0.000 0.394 90 L N 4.469 125.780 121.223 0.147 0.000 2.360 90 L HA 0.271 4.617 4.340 0.010 0.000 0.276 90 L C -0.569 176.336 176.870 0.058 0.000 1.121 90 L CA 0.602 55.374 54.840 -0.112 0.000 0.845 90 L CB 0.369 42.279 42.059 -0.247 0.000 1.143 90 L HN 0.594 nan 8.230 nan 0.000 0.452 91 E N 4.483 124.739 120.200 0.093 0.000 2.277 91 E HA 0.333 4.688 4.350 0.010 0.000 0.266 91 E C -0.917 175.749 176.600 0.110 0.000 0.901 91 E CA -1.206 55.257 56.400 0.105 0.000 0.782 91 E CB 1.801 31.526 29.700 0.043 0.000 1.228 91 E HN 0.464 nan 8.360 nan 0.000 0.424 92 R N 1.568 122.024 120.500 -0.073 0.000 2.522 92 R HA -0.049 4.297 4.340 0.010 0.000 0.284 92 R C 0.276 176.449 176.300 -0.211 0.000 1.032 92 R CA 0.570 56.418 56.100 -0.421 0.000 1.049 92 R CB 0.282 30.164 30.300 -0.696 0.000 0.956 92 R HN 0.507 nan 8.270 nan 0.000 0.422 93 N N 2.742 121.315 118.700 -0.212 0.000 2.684 93 N HA 0.063 4.809 4.740 0.010 0.000 0.220 93 N C -1.049 174.454 175.510 -0.012 0.000 1.037 93 N CA 0.276 53.317 53.050 -0.015 0.000 0.975 93 N CB 0.226 38.728 38.487 0.024 0.000 1.426 93 N HN 0.409 nan 8.380 nan 0.000 0.450 94 L N 0.671 121.801 121.223 -0.155 0.000 2.409 94 L HA 0.524 4.870 4.340 0.010 0.000 0.272 94 L C -1.985 174.580 176.870 -0.508 0.000 0.980 94 L CA -0.528 54.137 54.840 -0.291 0.000 0.826 94 L CB 1.847 43.773 42.059 -0.222 0.000 1.268 94 L HN 0.091 nan 8.230 nan 0.000 0.407 95 D N 3.961 123.982 120.400 -0.632 0.000 2.788 95 D HA 0.379 5.025 4.640 0.010 0.000 0.247 95 D C -1.727 174.230 176.300 -0.573 0.000 1.236 95 D CA -0.049 53.625 54.000 -0.543 0.000 0.898 95 D CB 0.975 41.490 40.800 -0.475 0.000 1.401 95 D HN 0.244 nan 8.370 nan 0.000 0.549 96 F N 2.280 122.156 119.950 -0.124 0.000 2.332 96 F HA 0.245 4.776 4.527 0.007 0.000 0.368 96 F C 0.479 176.130 175.800 -0.248 0.000 1.110 96 F CA -0.976 56.865 58.000 -0.265 0.000 1.087 96 F CB 1.254 39.953 39.000 -0.502 0.000 1.235 96 F HN 0.115 nan 8.300 nan 0.000 0.470 97 D N 3.579 124.021 120.400 0.069 0.000 2.485 97 D HA 0.186 4.832 4.640 0.010 0.000 0.221 97 D C 0.387 176.731 176.300 0.072 0.000 1.112 97 D CA -0.291 53.812 54.000 0.172 0.000 0.911 97 D CB 0.170 41.114 40.800 0.240 0.000 1.019 97 D HN 0.299 nan 8.370 nan 0.000 0.516 98 F N 1.782 121.875 119.950 0.238 0.000 2.558 98 F HA 0.136 4.668 4.527 0.009 0.000 0.298 98 F C 2.328 178.208 175.800 0.134 0.000 1.119 98 F CA 0.251 58.347 58.000 0.159 0.000 1.451 98 F CB 0.054 39.126 39.000 0.120 0.000 1.091 98 F HN 0.238 nan 8.300 nan 0.000 0.563 99 R N -0.264 120.420 120.500 0.305 0.000 2.062 99 R HA -0.086 4.260 4.340 0.010 0.000 0.231 99 R C 2.002 178.378 176.300 0.127 0.000 1.136 99 R CA 1.604 57.825 56.100 0.202 0.000 0.948 99 R CB -0.655 29.757 30.300 0.187 0.000 0.845 99 R HN 0.151 nan 8.270 nan 0.000 0.430 100 V N -0.823 119.145 119.914 0.089 0.000 3.174 100 V HA 0.154 4.280 4.120 0.010 0.000 0.254 100 V C 0.909 177.039 176.094 0.060 0.000 1.120 100 V CA 0.903 63.225 62.300 0.037 0.000 1.114 100 V CB 0.391 32.187 31.823 -0.045 0.000 0.756 100 V HN 0.706 nan 8.190 nan 0.000 0.467 101 G N 1.820 110.676 108.800 0.094 0.000 2.370 101 G HA2 -0.180 3.786 3.960 0.010 0.000 0.268 101 G HA3 -0.180 3.786 3.960 0.010 0.000 0.268 101 G C -0.192 174.791 174.900 0.138 0.000 1.122 101 G CA 0.311 45.475 45.100 0.107 0.000 0.963 101 G HN 0.709 nan 8.290 nan 0.000 0.500 102 Q N -1.048 118.863 119.800 0.185 0.000 2.456 102 Q HA 0.858 5.204 4.340 0.010 0.000 0.284 102 Q C -0.547 175.770 176.000 0.528 0.000 1.061 102 Q CA -1.456 54.550 55.803 0.339 0.000 0.799 102 Q CB 2.069 30.960 28.738 0.255 0.000 1.445 102 Q HN 1.059 nan 8.270 nan 0.000 0.411 103 F N -0.607 119.503 119.950 0.267 0.000 2.576 103 F HA 0.817 5.348 4.527 0.006 0.000 0.313 103 F C -1.863 173.750 175.800 -0.311 0.000 1.078 103 F CA -1.729 56.247 58.000 -0.040 0.000 0.921 103 F CB 1.491 40.412 39.000 -0.132 0.000 1.232 103 F HN 0.598 nan 8.300 nan 0.000 0.459 104 F N 3.248 122.596 119.950 -1.003 0.000 2.520 104 F HA 0.801 5.332 4.527 0.005 0.000 0.322 104 F C -1.731 173.595 175.800 -0.791 0.000 1.103 104 F CA -0.990 56.207 58.000 -1.337 0.000 0.926 104 F CB 1.891 39.647 39.000 -2.073 0.000 1.154 104 F HN 0.487 nan 8.300 nan 0.000 0.453 105 V N 5.717 124.886 119.914 -1.241 0.000 2.531 105 V HA 0.610 4.736 4.120 0.010 0.000 0.301 105 V C 0.041 175.457 176.094 -1.129 0.000 1.034 105 V CA -0.992 60.829 62.300 -0.798 0.000 0.865 105 V CB 1.268 32.842 31.823 -0.415 0.000 0.995 105 V HN 1.072 nan 8.190 nan 0.000 0.424 106 A N 3.758 126.257 122.820 -0.534 0.000 2.603 106 A HA 0.274 4.600 4.320 0.010 0.000 0.235 106 A C 0.584 178.079 177.584 -0.147 0.000 1.035 106 A CA 0.940 52.832 52.037 -0.243 0.000 0.755 106 A CB -0.770 18.278 19.000 0.080 0.000 0.954 106 A HN 1.302 nan 8.150 nan 0.000 0.511 107 Y N -0.314 119.870 120.300 -0.194 0.000 4.543 107 Y HA -0.369 4.184 4.550 0.005 0.000 0.303 107 Y C 1.829 177.605 175.900 -0.208 0.000 1.054 107 Y CA 2.279 60.299 58.100 -0.133 0.000 1.902 107 Y CB -1.338 37.080 38.460 -0.070 0.000 1.052 107 Y HN 0.803 nan 8.280 nan 0.000 0.448 108 R N 0.348 120.696 120.500 -0.254 0.000 2.167 108 R HA 0.466 4.812 4.340 0.010 0.000 0.201 108 R C 1.498 177.573 176.300 -0.375 0.000 1.024 108 R CA 0.706 56.642 56.100 -0.273 0.000 1.053 108 R CB 0.400 30.529 30.300 -0.286 0.000 0.987 108 R HN 0.440 nan 8.270 nan 0.000 0.493 109 G N 0.445 108.817 108.800 -0.713 0.000 2.500 109 G HA2 -0.224 3.742 3.960 0.010 0.000 0.209 109 G HA3 -0.224 3.742 3.960 0.010 0.000 0.209 109 G C -1.422 173.070 174.900 -0.679 0.000 1.283 109 G CA -0.630 44.123 45.100 -0.578 0.000 0.960 109 G HN 0.168 nan 8.290 nan 0.000 0.528 110 W N -0.251 120.926 121.300 -0.204 0.000 2.375 110 W HA 0.787 5.457 4.660 0.017 0.000 0.336 110 W C 0.651 176.981 176.519 -0.316 0.000 1.160 110 W CA -0.544 56.667 57.345 -0.224 0.000 1.266 110 W CB 1.125 30.548 29.460 -0.062 0.000 1.195 110 W HN 0.483 nan 8.180 nan 0.000 0.599 111 L N 2.751 123.870 121.223 -0.173 0.000 2.465 111 L HA 0.416 4.762 4.340 0.010 0.000 0.257 111 L C -2.370 174.555 176.870 0.092 0.000 0.988 111 L CA -2.360 52.403 54.840 -0.128 0.000 0.827 111 L CB 2.562 44.440 42.059 -0.302 0.000 1.397 111 L HN 0.052 nan 8.230 nan 0.000 0.410 112 P HA 0.154 nan 4.420 nan 0.000 0.269 112 P C 0.071 177.578 177.300 0.345 0.000 1.209 112 P CA 0.002 63.228 63.100 0.211 0.000 0.776 112 P CB 0.798 32.580 31.700 0.136 0.000 0.876 113 M N 0.635 120.409 119.600 0.290 0.000 2.447 113 M HA 0.004 4.490 4.480 0.010 0.000 0.266 113 M C 0.609 176.966 176.300 0.096 0.000 1.120 113 M CA 0.742 56.175 55.300 0.221 0.000 1.166 113 M CB 0.175 32.872 32.600 0.162 0.000 1.349 113 M HN 0.328 nan 8.290 nan 0.000 0.463 114 Q N 0.890 120.746 119.800 0.094 0.000 2.286 114 Q HA 0.065 4.411 4.340 0.010 0.000 0.290 114 Q C 0.914 176.947 176.000 0.054 0.000 1.049 114 Q CA 1.227 57.067 55.803 0.062 0.000 0.923 114 Q CB 0.120 28.896 28.738 0.062 0.000 1.183 114 Q HN 0.734 nan 8.270 nan 0.000 0.383 115 G N 2.495 111.316 108.800 0.034 0.000 2.175 115 G HA2 -0.314 3.652 3.960 0.010 0.000 0.265 115 G HA3 -0.314 3.652 3.960 0.010 0.000 0.265 115 G C 0.333 175.251 174.900 0.030 0.000 0.979 115 G CA 0.712 45.830 45.100 0.030 0.000 0.663 115 G HN 0.568 nan 8.290 nan 0.000 0.533 116 S N -0.095 115.619 115.700 0.023 0.000 2.416 116 S HA 0.469 4.945 4.470 0.010 0.000 0.287 116 S C 1.895 176.479 174.600 -0.026 0.000 1.139 116 S CA -0.086 58.125 58.200 0.018 0.000 1.058 116 S CB 0.456 63.667 63.200 0.018 0.000 0.967 116 S HN 0.425 nan 8.310 nan 0.000 0.495 117 R N 3.119 123.621 120.500 0.003 0.000 2.073 117 R HA -0.108 4.238 4.340 0.010 0.000 0.234 117 R C 1.605 177.897 176.300 -0.013 0.000 1.134 117 R CA 1.771 57.871 56.100 -0.001 0.000 0.952 117 R CB -0.510 29.799 30.300 0.015 0.000 0.850 117 R HN 0.682 nan 8.270 nan 0.000 0.433 118 D N 0.664 121.065 120.400 0.003 0.000 2.106 118 D HA -0.182 4.464 4.640 0.010 0.000 0.191 118 D C 1.829 178.058 176.300 -0.118 0.000 0.997 118 D CA 1.974 55.979 54.000 0.008 0.000 0.834 118 D CB -0.111 40.758 40.800 0.115 0.000 0.956 118 D HN 0.222 nan 8.370 nan 0.000 0.448 119 A N 0.256 122.838 122.820 -0.397 0.000 1.908 119 A HA -0.221 4.105 4.320 0.010 0.000 0.218 119 A C 2.162 179.632 177.584 -0.189 0.000 1.181 119 A CA 1.847 53.472 52.037 -0.687 0.000 0.627 119 A CB -0.512 17.855 19.000 -1.054 0.000 0.818 119 A HN 0.264 nan 8.150 nan 0.000 0.445 120 K N -0.723 119.608 120.400 -0.115 0.000 2.057 120 K HA -0.115 4.211 4.320 0.010 0.000 0.206 120 K C 1.942 178.566 176.600 0.040 0.000 1.050 120 K CA 1.312 57.588 56.287 -0.019 0.000 0.935 120 K CB -0.108 32.381 32.500 -0.018 0.000 0.715 120 K HN 0.363 nan 8.250 nan 0.000 0.439 121 E N 0.823 121.037 120.200 0.022 0.000 2.107 121 E HA -0.118 4.238 4.350 0.010 0.000 0.191 121 E C 2.013 178.656 176.600 0.071 0.000 0.982 121 E CA 0.624 57.047 56.400 0.039 0.000 0.809 121 E CB -0.154 29.563 29.700 0.029 0.000 0.756 121 E HN 0.091 nan 8.360 nan 0.000 0.459 122 L N 0.266 121.550 121.223 0.101 0.000 2.017 122 L HA -0.183 4.163 4.340 0.010 0.000 0.208 122 L C 2.319 179.354 176.870 0.275 0.000 1.073 122 L CA 1.548 56.508 54.840 0.199 0.000 0.745 122 L CB -0.922 41.273 42.059 0.228 0.000 0.894 122 L HN 0.145 nan 8.230 nan 0.000 0.432 123 Y N 0.141 120.493 120.300 0.087 0.000 2.145 123 Y HA -0.250 4.308 4.550 0.014 0.000 0.286 123 Y C 2.741 178.654 175.900 0.022 0.000 1.145 123 Y CA 1.739 59.744 58.100 -0.159 0.000 1.148 123 Y CB -0.148 37.994 38.460 -0.529 0.000 0.981 123 Y HN 0.079 nan 8.280 nan 0.000 0.507 124 R N -0.497 119.998 120.500 -0.009 0.000 2.096 124 R HA -0.212 4.134 4.340 0.010 0.000 0.240 124 R C 2.155 178.375 176.300 -0.133 0.000 1.139 124 R CA 1.788 57.849 56.100 -0.065 0.000 0.952 124 R CB -0.855 29.451 30.300 0.010 0.000 0.854 124 R HN 0.375 nan 8.270 nan 0.000 0.436 125 L N 0.024 121.215 121.223 -0.053 0.000 2.027 125 L HA -0.145 4.201 4.340 0.010 0.000 0.206 125 L C 2.059 178.876 176.870 -0.088 0.000 1.074 125 L CA 1.637 56.446 54.840 -0.051 0.000 0.745 125 L CB -0.715 41.356 42.059 0.020 0.000 0.898 125 L HN 0.256 nan 8.230 nan 0.000 0.433 126 W N 0.815 122.021 121.300 -0.156 0.000 2.335 126 W HA -0.238 4.422 4.660 0.001 0.000 0.311 126 W C 2.470 178.845 176.519 -0.239 0.000 1.213 126 W CA 2.213 59.479 57.345 -0.132 0.000 1.274 126 W CB -0.218 29.224 29.460 -0.029 0.000 1.148 126 W HN 0.367 nan 8.180 nan 0.000 0.498 127 E N -0.381 119.480 120.200 -0.564 0.000 2.106 127 E HA -0.228 4.128 4.350 0.010 0.000 0.192 127 E C 2.291 178.537 176.600 -0.591 0.000 0.984 127 E CA 1.482 57.401 56.400 -0.803 0.000 0.806 127 E CB -0.441 28.893 29.700 -0.610 0.000 0.750 127 E HN 0.247 nan 8.360 nan 0.000 0.458 128 S N 0.503 115.946 115.700 -0.428 0.000 2.348 128 S HA -0.162 4.314 4.470 0.010 0.000 0.221 128 S C 1.782 176.109 174.600 -0.456 0.000 1.033 128 S CA 1.517 59.508 58.200 -0.348 0.000 1.010 128 S CB -0.295 62.762 63.200 -0.239 0.000 0.891 128 S HN 0.293 nan 8.310 nan 0.000 0.442 129 N N 0.679 119.061 118.700 -0.530 0.000 2.069 129 N HA -0.085 4.661 4.740 0.010 0.000 0.191 129 N C 1.444 176.271 175.510 -1.138 0.000 1.031 129 N CA 1.391 53.965 53.050 -0.794 0.000 0.852 129 N CB -0.875 37.254 38.487 -0.597 0.000 1.018 129 N HN 0.516 nan 8.380 nan 0.000 0.423 130 F N 1.855 121.157 119.950 -1.081 0.000 2.069 130 F HA -0.106 4.422 4.527 0.003 0.000 0.298 130 F C 2.100 177.553 175.800 -0.577 0.000 1.113 130 F CA 1.248 58.719 58.000 -0.882 0.000 1.214 130 F CB -0.575 37.580 39.000 -1.409 0.000 0.978 130 F HN -0.046 nan 8.300 nan 0.000 0.474 131 L N -0.148 120.669 121.223 -0.676 0.000 2.127 131 L HA -0.218 4.128 4.340 0.010 0.000 0.211 131 L C 2.748 179.342 176.870 -0.460 0.000 1.089 131 L CA 1.129 55.635 54.840 -0.557 0.000 0.757 131 L CB -1.203 40.645 42.059 -0.352 0.000 0.899 131 L HN 0.304 nan 8.230 nan 0.000 0.434 132 A N -0.619 121.916 122.820 -0.474 0.000 1.898 132 A HA -0.202 4.123 4.320 0.010 0.000 0.216 132 A C 2.032 179.466 177.584 -0.251 0.000 1.181 132 A CA 1.252 53.084 52.037 -0.342 0.000 0.620 132 A CB -0.702 18.099 19.000 -0.332 0.000 0.819 132 A HN 0.331 nan 8.150 nan 0.000 0.442 133 Y N 0.057 120.158 120.300 -0.331 0.000 2.181 133 Y HA -0.135 4.427 4.550 0.020 0.000 0.288 133 Y C 2.614 178.224 175.900 -0.484 0.000 1.146 133 Y CA 0.540 58.355 58.100 -0.476 0.000 1.164 133 Y CB -1.361 36.766 38.460 -0.555 0.000 0.982 133 Y HN 0.083 nan 8.280 nan 0.000 0.515 134 V N 0.292 120.026 119.914 -0.300 0.000 2.392 134 V HA -0.270 3.856 4.120 0.010 0.000 0.249 134 V C 2.028 178.021 176.094 -0.168 0.000 1.059 134 V CA 2.121 64.286 62.300 -0.225 0.000 1.051 134 V CB -0.518 31.050 31.823 -0.425 0.000 0.658 134 V HN 0.323 nan 8.190 nan 0.000 0.455 135 D N 0.302 120.588 120.400 -0.190 0.000 2.178 135 D HA -0.119 4.527 4.640 0.010 0.000 0.202 135 D C 2.006 178.239 176.300 -0.112 0.000 0.974 135 D CA 1.538 55.458 54.000 -0.133 0.000 0.841 135 D CB -0.146 40.575 40.800 -0.132 0.000 0.953 135 D HN 0.580 nan 8.370 nan 0.000 0.478 136 M N -1.128 118.392 119.600 -0.132 0.000 2.505 136 M HA 0.144 4.630 4.480 0.010 0.000 0.230 136 M C -0.751 175.457 176.300 -0.154 0.000 1.153 136 M CA 0.361 55.590 55.300 -0.119 0.000 0.997 136 M CB 0.491 33.036 32.600 -0.093 0.000 1.606 136 M HN -0.350 nan 8.290 nan 0.000 0.481 137 D N 0.909 121.213 120.400 -0.160 0.000 2.907 137 D HA -0.188 4.458 4.640 0.010 0.000 0.226 137 D C 1.008 177.168 176.300 -0.233 0.000 1.141 137 D CA 0.956 54.875 54.000 -0.136 0.000 0.779 137 D CB -1.189 39.565 40.800 -0.077 0.000 1.095 137 D HN 0.677 nan 8.370 nan 0.000 0.430 138 A N -0.930 121.596 122.820 -0.490 0.000 1.969 138 A HA -0.090 4.236 4.320 0.010 0.000 0.218 138 A C 0.671 177.837 177.584 -0.697 0.000 1.169 138 A CA 0.951 52.434 52.037 -0.924 0.000 0.635 138 A CB -0.106 17.688 19.000 -2.011 0.000 0.810 138 A HN 0.302 nan 8.150 nan 0.000 0.445 139 Y N 0.987 121.202 120.300 -0.141 0.000 2.504 139 Y HA 0.264 4.820 4.550 0.010 0.000 0.339 139 Y C 0.853 176.782 175.900 0.047 0.000 0.974 139 Y CA -1.024 57.098 58.100 0.038 0.000 1.232 139 Y CB 0.392 38.968 38.460 0.195 0.000 1.108 139 Y HN 0.449 nan 8.280 nan 0.000 0.509 140 N N 1.035 119.828 118.700 0.154 0.000 2.270 140 N HA -0.022 4.724 4.740 0.010 0.000 0.198 140 N C -0.255 175.321 175.510 0.109 0.000 1.117 140 N CA 0.047 53.158 53.050 0.102 0.000 0.845 140 N CB 0.523 39.048 38.487 0.063 0.000 0.980 140 N HN 0.701 nan 8.380 nan 0.000 0.486 141 E N 0.622 120.912 120.200 0.149 0.000 2.265 141 E HA 0.381 4.737 4.350 0.010 0.000 0.262 141 E C -1.400 175.250 176.600 0.084 0.000 0.889 141 E CA -0.526 55.934 56.400 0.100 0.000 0.789 141 E CB 1.193 30.945 29.700 0.086 0.000 1.221 141 E HN 0.123 nan 8.360 nan 0.000 0.414 142 I N 3.228 123.805 120.570 0.012 0.000 2.406 142 I HA 0.603 4.779 4.170 0.010 0.000 0.290 142 I C -0.300 175.737 176.117 -0.134 0.000 0.999 142 I CA -0.687 60.530 61.300 -0.139 0.000 1.124 142 I CB 1.851 39.749 38.000 -0.170 0.000 1.289 142 I HN 0.516 nan 8.210 nan 0.000 0.441 143 A N 7.468 130.180 122.820 -0.180 0.000 2.374 143 A HA 0.883 5.208 4.320 0.010 0.000 0.317 143 A C -0.826 176.632 177.584 -0.211 0.000 1.094 143 A CA -0.535 51.418 52.037 -0.139 0.000 0.765 143 A CB 1.233 20.180 19.000 -0.088 0.000 1.268 143 A HN 0.658 nan 8.150 nan 0.000 0.438 144 I N 1.447 121.876 120.570 -0.234 0.000 2.433 144 I HA 0.392 4.568 4.170 0.010 0.000 0.292 144 I C -0.400 175.554 176.117 -0.272 0.000 1.001 144 I CA -0.369 60.687 61.300 -0.408 0.000 1.119 144 I CB 2.404 40.124 38.000 -0.467 0.000 1.289 144 I HN 0.570 nan 8.210 nan 0.000 0.438 145 T N 4.919 119.310 114.554 -0.272 0.000 2.779 145 T HA 0.662 5.018 4.350 0.010 0.000 0.280 145 T C -0.243 174.362 174.700 -0.158 0.000 0.987 145 T CA -0.578 61.431 62.100 -0.150 0.000 0.966 145 T CB 1.602 70.429 68.868 -0.068 0.000 0.933 145 T HN 0.668 nan 8.240 nan 0.000 0.442 146 A N 4.015 126.779 122.820 -0.093 0.000 2.304 146 A HA 0.750 5.076 4.320 0.010 0.000 0.314 146 A C -0.222 177.381 177.584 0.032 0.000 1.187 146 A CA -0.725 51.285 52.037 -0.044 0.000 0.810 146 A CB 0.953 19.916 19.000 -0.061 0.000 1.183 146 A HN 0.844 nan 8.150 nan 0.000 0.487 147 Q N 0.000 119.859 119.800 0.098 0.000 2.315 147 Q HA 0.000 4.346 4.340 0.010 0.000 0.214 147 Q CA 0.000 55.867 55.803 0.107 0.000 1.022 147 Q CB 0.000 28.803 28.738 0.109 0.000 1.108 147 Q HN 0.000 nan 8.270 nan 0.000 0.481