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 1oij_1_C DATA FIRST_RESID 13 DATA SEQUENCE LELDVHPVAG RIGAEIRGVK LSPDLDAATV EAIQAALVRH KVIFFRGQTH DATA SEQUENCE LDDQSQEGFA KLLGEPVXXX XXXXXXXXXX XXXXXXXXXX RANSWHTDVT DATA SEQUENCE FVEAYPKASI LRSVVAPASG GDTVWANTAA AYQELPEPLR ELADKLWAVH DATA SEQUENCE SNEXXXXXXX XXXXXXXXXX XXXXXXXXXY ETEHPVVRVH PISGERALQL DATA SEQUENCE GHFVKRIKGY SLADSQHLFA VLQGHVTRLE NTVRWRWEAG DVAIWDNRAT DATA SEQUENCE QHYAVDDYGT QPRIVRRVTL AGEVPVGVDG YLSRTTR 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.879 176.870 0.015 0.000 1.165 13 L CA 0.000 54.848 54.840 0.014 0.000 0.813 13 L CB 0.000 42.071 42.059 0.020 0.000 0.961 14 E N 5.052 125.259 120.200 0.013 0.000 2.092 14 E HA 0.562 4.912 4.350 -0.000 0.000 0.271 14 E C -0.816 175.792 176.600 0.013 0.000 0.919 14 E CA -0.587 55.819 56.400 0.009 0.000 0.760 14 E CB 1.307 31.007 29.700 0.000 0.000 1.106 14 E HN 0.554 nan 8.360 nan 0.000 0.408 15 L N 1.839 123.073 121.223 0.018 0.000 2.466 15 L HA 0.168 4.508 4.340 -0.000 0.000 0.257 15 L C 0.574 177.442 176.870 -0.003 0.000 1.189 15 L CA -0.431 54.424 54.840 0.024 0.000 0.813 15 L CB 0.398 42.481 42.059 0.041 0.000 1.118 15 L HN 0.487 nan 8.230 nan 0.000 0.471 16 D N 1.506 121.914 120.400 0.013 0.000 2.435 16 D HA 0.216 4.856 4.640 -0.000 0.000 0.230 16 D C -0.846 175.432 176.300 -0.036 0.000 1.215 16 D CA -0.048 53.953 54.000 0.002 0.000 0.947 16 D CB 0.334 41.187 40.800 0.090 0.000 1.048 16 D HN 0.040 nan 8.370 nan 0.000 0.512 17 V N 5.330 125.132 119.914 -0.187 0.000 2.398 17 V HA 0.265 4.385 4.120 -0.000 0.000 0.286 17 V C 0.019 175.867 176.094 -0.411 0.000 1.026 17 V CA -0.718 61.457 62.300 -0.210 0.000 0.868 17 V CB 1.618 33.347 31.823 -0.156 0.000 0.982 17 V HN 0.480 nan 8.190 nan 0.000 0.443 18 H N 4.488 123.479 119.070 -0.130 0.000 2.786 18 H HA 0.307 4.863 4.556 -0.000 0.000 0.284 18 H C -2.630 172.625 175.328 -0.121 0.000 1.104 18 H CA -1.910 54.081 56.048 -0.095 0.000 1.339 18 H CB 1.774 31.507 29.762 -0.048 0.000 1.427 18 H HN 0.431 nan 8.280 nan 0.000 0.497 19 P HA -0.096 nan 4.420 nan 0.000 0.264 19 P C 0.963 178.275 177.300 0.019 0.000 1.183 19 P CA 0.173 63.215 63.100 -0.095 0.000 0.763 19 P CB 1.457 33.123 31.700 -0.056 0.000 0.807 20 V N 2.518 122.465 119.914 0.055 0.000 2.391 20 V HA 0.142 4.262 4.120 -0.000 0.000 0.237 20 V C 1.068 177.207 176.094 0.075 0.000 1.046 20 V CA 1.710 64.065 62.300 0.092 0.000 1.053 20 V CB -0.878 31.043 31.823 0.163 0.000 0.704 20 V HN 0.590 nan 8.190 nan 0.000 0.475 21 A N -0.185 122.692 122.820 0.096 0.000 2.282 21 A HA 0.659 4.979 4.320 -0.000 0.000 0.324 21 A C 1.414 179.043 177.584 0.075 0.000 1.119 21 A CA 0.245 52.333 52.037 0.084 0.000 0.880 21 A CB 0.709 19.773 19.000 0.107 0.000 1.294 21 A HN 0.359 nan 8.150 nan 0.000 0.493 22 G N -0.954 107.883 108.800 0.063 0.000 2.422 22 G HA2 -0.049 3.910 3.960 -0.000 0.000 0.218 22 G HA3 -0.049 3.910 3.960 -0.000 0.000 0.218 22 G C 1.184 176.125 174.900 0.068 0.000 1.140 22 G CA 0.745 45.879 45.100 0.056 0.000 0.775 22 G HN 0.661 nan 8.290 nan 0.000 0.545 23 R N -1.211 119.335 120.500 0.077 0.000 2.509 23 R HA 0.546 4.885 4.340 -0.000 0.000 0.297 23 R C -0.297 176.062 176.300 0.097 0.000 0.951 23 R CA -0.118 56.027 56.100 0.076 0.000 1.103 23 R CB 0.852 31.188 30.300 0.059 0.000 1.283 23 R HN 0.366 nan 8.270 nan 0.000 0.534 24 I N -1.109 119.535 120.570 0.122 0.000 2.800 24 I HA 0.475 4.645 4.170 -0.000 0.000 0.294 24 I C -1.756 174.452 176.117 0.151 0.000 1.538 24 I CA -0.228 61.156 61.300 0.140 0.000 1.010 24 I CB 2.145 40.234 38.000 0.147 0.000 1.381 24 I HN 0.220 nan 8.210 nan 0.000 0.462 25 G N 4.610 113.483 108.800 0.121 0.000 3.055 25 G HA2 0.518 4.478 3.960 -0.000 0.000 0.686 25 G HA3 0.518 4.478 3.960 -0.000 0.000 0.686 25 G C -1.152 173.762 174.900 0.022 0.000 1.087 25 G CA -0.241 44.931 45.100 0.119 0.000 0.779 25 G HN 1.682 nan 8.290 nan 0.000 0.599 26 A N 1.766 124.539 122.820 -0.079 0.000 2.488 26 A HA 0.804 5.124 4.320 -0.000 0.000 0.295 26 A C -0.261 177.261 177.584 -0.103 0.000 1.045 26 A CA 0.065 51.977 52.037 -0.208 0.000 0.703 26 A CB 1.693 20.277 19.000 -0.693 0.000 1.271 26 A HN 1.166 nan 8.150 nan 0.000 0.400 27 E N 2.158 122.357 120.200 -0.000 0.000 2.283 27 E HA 0.524 4.874 4.350 -0.000 0.000 0.278 27 E C -1.085 175.431 176.600 -0.140 0.000 1.027 27 E CA -0.287 56.089 56.400 -0.040 0.000 0.843 27 E CB 0.631 30.391 29.700 0.100 0.000 1.062 27 E HN 0.553 nan 8.360 nan 0.000 0.401 28 I N 5.014 125.367 120.570 -0.362 0.000 2.362 28 I HA 0.335 4.505 4.170 -0.000 0.000 0.289 28 I C 0.227 176.271 176.117 -0.122 0.000 0.994 28 I CA -0.582 60.538 61.300 -0.300 0.000 1.158 28 I CB 1.380 39.038 38.000 -0.571 0.000 1.315 28 I HN 0.394 nan 8.210 nan 0.000 0.451 29 R N 3.406 123.930 120.500 0.041 0.000 2.643 29 R HA 0.597 4.937 4.340 -0.000 0.000 0.272 29 R C 0.810 177.170 176.300 0.099 0.000 0.995 29 R CA -0.229 55.920 56.100 0.081 0.000 1.032 29 R CB 1.294 31.645 30.300 0.085 0.000 1.126 29 R HN 0.896 nan 8.270 nan 0.000 0.505 30 G N 0.046 108.903 108.800 0.095 0.000 2.143 30 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.249 30 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.249 30 G C -0.360 174.592 174.900 0.086 0.000 0.981 30 G CA -0.007 45.140 45.100 0.078 0.000 0.665 30 G HN 0.363 nan 8.290 nan 0.000 0.528 31 V N 0.421 120.416 119.914 0.134 0.000 2.531 31 V HA 0.545 4.665 4.120 -0.000 0.000 0.301 31 V C 0.221 176.360 176.094 0.074 0.000 1.034 31 V CA -0.990 61.384 62.300 0.124 0.000 0.865 31 V CB 1.946 33.911 31.823 0.237 0.000 0.995 31 V HN 0.307 nan 8.190 nan 0.000 0.424 32 K N 5.335 125.718 120.400 -0.027 0.000 2.281 32 K HA 0.549 4.869 4.320 -0.000 0.000 0.272 32 K C -0.626 175.882 176.600 -0.154 0.000 1.048 32 K CA -0.554 55.670 56.287 -0.105 0.000 0.898 32 K CB 0.721 33.078 32.500 -0.238 0.000 1.128 32 K HN 0.617 nan 8.250 nan 0.000 0.460 33 L N 3.486 124.587 121.223 -0.202 0.000 2.453 33 L HA 0.134 4.474 4.340 -0.000 0.000 0.272 33 L C 0.288 177.049 176.870 -0.182 0.000 1.182 33 L CA 0.295 54.836 54.840 -0.498 0.000 0.858 33 L CB 0.815 42.286 42.059 -0.979 0.000 1.120 33 L HN 0.857 nan 8.230 nan 0.000 0.474 34 S N 1.648 117.278 115.700 -0.117 0.000 2.627 34 S HA 0.360 4.830 4.470 -0.000 0.000 0.268 34 S C -2.660 172.037 174.600 0.161 0.000 1.130 34 S CA -0.990 57.243 58.200 0.054 0.000 0.819 34 S CB 1.673 64.884 63.200 0.018 0.000 1.100 34 S HN 0.287 nan 8.310 nan 0.000 0.465 35 P HA 0.178 nan 4.420 nan 0.000 0.239 35 P C -0.093 177.247 177.300 0.067 0.000 1.184 35 P CA 0.767 63.928 63.100 0.102 0.000 0.760 35 P CB -0.121 31.617 31.700 0.063 0.000 0.884 36 D N -1.376 119.059 120.400 0.058 0.000 2.398 36 D HA 0.106 4.746 4.640 -0.000 0.000 0.210 36 D C 0.661 176.980 176.300 0.033 0.000 1.094 36 D CA -0.021 53.998 54.000 0.032 0.000 0.839 36 D CB 0.232 41.041 40.800 0.016 0.000 0.963 36 D HN 0.206 nan 8.370 nan 0.000 0.506 37 L N 2.504 123.761 121.223 0.057 0.000 2.525 37 L HA -0.020 4.320 4.340 -0.000 0.000 0.278 37 L C 0.944 177.838 176.870 0.040 0.000 1.218 37 L CA -0.096 54.777 54.840 0.055 0.000 0.878 37 L CB 0.322 42.443 42.059 0.102 0.000 1.127 37 L HN 0.028 nan 8.230 nan 0.000 0.492 38 D N 2.227 122.645 120.400 0.030 0.000 2.398 38 D HA 0.155 4.795 4.640 -0.000 0.000 0.247 38 D C 0.817 177.130 176.300 0.022 0.000 1.227 38 D CA -0.050 53.963 54.000 0.021 0.000 0.980 38 D CB 0.969 41.778 40.800 0.015 0.000 1.106 38 D HN 0.493 nan 8.370 nan 0.000 0.493 39 A N 0.467 123.294 122.820 0.012 0.000 1.933 39 A HA 0.055 4.375 4.320 -0.000 0.000 0.218 39 A C 2.184 179.776 177.584 0.013 0.000 1.175 39 A CA 2.294 54.336 52.037 0.008 0.000 0.628 39 A CB -1.246 17.755 19.000 0.001 0.000 0.814 39 A HN 0.717 nan 8.150 nan 0.000 0.444 40 A N -0.980 121.850 122.820 0.016 0.000 1.902 40 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 40 A C 2.317 179.920 177.584 0.031 0.000 1.181 40 A CA 2.341 54.389 52.037 0.019 0.000 0.623 40 A CB -1.200 17.810 19.000 0.017 0.000 0.818 40 A HN 0.424 nan 8.150 nan 0.000 0.443 41 T N -0.495 114.083 114.554 0.040 0.000 2.737 41 T HA -0.088 4.262 4.350 -0.000 0.000 0.265 41 T C 1.898 176.644 174.700 0.077 0.000 1.038 41 T CA 1.489 63.626 62.100 0.061 0.000 1.144 41 T CB -0.404 68.501 68.868 0.062 0.000 0.866 41 T HN 0.139 nan 8.240 nan 0.000 0.434 42 V N 1.627 121.579 119.914 0.063 0.000 2.332 42 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 42 V C 2.535 178.653 176.094 0.039 0.000 1.055 42 V CA 2.013 64.346 62.300 0.056 0.000 1.038 42 V CB -0.580 31.253 31.823 0.016 0.000 0.651 42 V HN 0.583 nan 8.190 nan 0.000 0.450 43 E N 0.403 120.619 120.200 0.027 0.000 2.077 43 E HA -0.218 4.131 4.350 -0.000 0.000 0.193 43 E C 2.223 178.841 176.600 0.029 0.000 0.989 43 E CA 1.385 57.795 56.400 0.018 0.000 0.800 43 E CB -0.243 29.462 29.700 0.010 0.000 0.746 43 E HN 0.546 nan 8.360 nan 0.000 0.452 44 A N 1.237 124.082 122.820 0.042 0.000 1.933 44 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 44 A C 2.186 179.814 177.584 0.074 0.000 1.175 44 A CA 1.306 53.373 52.037 0.050 0.000 0.628 44 A CB -0.622 18.410 19.000 0.053 0.000 0.814 44 A HN 0.361 nan 8.150 nan 0.000 0.444 45 I N -0.499 120.137 120.570 0.110 0.000 2.127 45 I HA -0.305 3.864 4.170 -0.000 0.000 0.241 45 I C 2.753 178.931 176.117 0.102 0.000 1.075 45 I CA 1.390 62.788 61.300 0.162 0.000 1.334 45 I CB -0.454 37.687 38.000 0.235 0.000 1.040 45 I HN 0.378 nan 8.210 nan 0.000 0.405 46 Q N 0.574 120.409 119.800 0.058 0.000 2.096 46 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 46 Q C 2.426 178.434 176.000 0.012 0.000 0.982 46 Q CA 1.969 57.786 55.803 0.024 0.000 0.850 46 Q CB -0.443 28.297 28.738 0.002 0.000 0.901 46 Q HN 0.602 nan 8.270 nan 0.000 0.422 47 A N 0.926 123.752 122.820 0.010 0.000 1.898 47 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 47 A C 2.316 179.888 177.584 -0.021 0.000 1.181 47 A CA 1.686 53.715 52.037 -0.014 0.000 0.620 47 A CB -0.549 18.444 19.000 -0.011 0.000 0.819 47 A HN 0.364 nan 8.150 nan 0.000 0.442 48 A N -0.677 122.159 122.820 0.026 0.000 1.969 48 A HA 0.057 4.377 4.320 -0.000 0.000 0.218 48 A C 2.075 179.689 177.584 0.051 0.000 1.169 48 A CA 1.547 53.631 52.037 0.079 0.000 0.635 48 A CB -0.505 18.565 19.000 0.117 0.000 0.810 48 A HN 0.592 nan 8.150 nan 0.000 0.445 49 L N -0.108 121.128 121.223 0.021 0.000 2.017 49 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 49 L C 2.383 179.238 176.870 -0.026 0.000 1.073 49 L CA 1.885 56.723 54.840 -0.002 0.000 0.745 49 L CB -0.605 41.461 42.059 0.011 0.000 0.894 49 L HN 0.144 nan 8.230 nan 0.000 0.432 50 V N 0.024 119.909 119.914 -0.049 0.000 2.343 50 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 50 V C 2.806 178.798 176.094 -0.169 0.000 1.051 50 V CA 2.187 64.419 62.300 -0.114 0.000 1.036 50 V CB -0.698 31.038 31.823 -0.145 0.000 0.654 50 V HN 0.532 nan 8.190 nan 0.000 0.451 51 R N -1.023 119.352 120.500 -0.209 0.000 2.062 51 R HA -0.112 4.228 4.340 -0.000 0.000 0.229 51 R C 2.209 178.277 176.300 -0.388 0.000 1.128 51 R CA 1.478 57.368 56.100 -0.350 0.000 0.960 51 R CB -0.125 29.867 30.300 -0.513 0.000 0.855 51 R HN 0.590 nan 8.270 nan 0.000 0.432 52 H N -0.571 118.460 119.070 -0.065 0.000 2.622 52 H HA 0.202 4.757 4.556 -0.000 0.000 0.269 52 H C 0.643 175.926 175.328 -0.075 0.000 0.977 52 H CA 0.533 56.541 56.048 -0.067 0.000 1.179 52 H CB 0.915 30.623 29.762 -0.091 0.000 1.458 52 H HN 0.083 nan 8.280 nan 0.000 0.531 53 K N -0.545 119.861 120.400 0.009 0.000 3.658 53 K HA -0.172 4.148 4.320 -0.000 0.000 0.372 53 K C 0.081 176.647 176.600 -0.056 0.000 0.598 53 K CA 1.297 57.595 56.287 0.018 0.000 1.635 53 K CB -0.967 31.574 32.500 0.069 0.000 1.178 53 K HN 0.200 nan 8.250 nan 0.000 0.470 54 V N 1.159 120.936 119.914 -0.229 0.000 2.760 54 V HA 0.724 4.844 4.120 -0.000 0.000 0.309 54 V C -1.305 174.315 176.094 -0.790 0.000 1.077 54 V CA -0.559 61.373 62.300 -0.614 0.000 0.910 54 V CB 1.557 32.667 31.823 -1.189 0.000 1.008 54 V HN 0.295 nan 8.190 nan 0.000 0.424 55 I N 2.683 122.713 120.570 -0.900 0.000 2.785 55 I HA 0.752 4.922 4.170 -0.000 0.000 0.302 55 I C -1.607 173.779 176.117 -1.219 0.000 1.069 55 I CA -0.745 60.030 61.300 -0.874 0.000 1.045 55 I CB 2.370 40.109 38.000 -0.435 0.000 1.236 55 I HN 0.478 nan 8.210 nan 0.000 0.429 56 F N 3.249 122.775 119.950 -0.707 0.000 2.540 56 F HA 0.649 5.176 4.527 -0.000 0.000 0.317 56 F C -0.943 174.448 175.800 -0.681 0.000 1.104 56 F CA -0.569 56.972 58.000 -0.764 0.000 0.913 56 F CB 1.980 40.183 39.000 -1.329 0.000 1.170 56 F HN 0.233 nan 8.300 nan 0.000 0.450 57 F N 2.415 122.343 119.950 -0.036 0.000 2.507 57 F HA 0.591 5.118 4.527 -0.000 0.000 0.328 57 F C 0.130 175.984 175.800 0.089 0.000 1.136 57 F CA -0.940 57.071 58.000 0.018 0.000 0.930 57 F CB 1.536 40.515 39.000 -0.035 0.000 1.166 57 F HN 0.280 nan 8.300 nan 0.000 0.436 58 R N 0.747 121.403 120.500 0.261 0.000 2.596 58 R HA 0.639 4.979 4.340 -0.000 0.000 0.267 58 R C 0.662 177.083 176.300 0.201 0.000 1.026 58 R CA -0.489 55.761 56.100 0.249 0.000 1.087 58 R CB 1.139 31.575 30.300 0.226 0.000 1.132 58 R HN 0.891 nan 8.270 nan 0.000 0.531 59 G N 1.247 110.150 108.800 0.172 0.000 2.198 59 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.257 59 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.257 59 G C 0.084 175.076 174.900 0.152 0.000 1.042 59 G CA -0.115 45.069 45.100 0.140 0.000 0.791 59 G HN 0.474 nan 8.290 nan 0.000 0.502 60 Q N 0.522 120.382 119.800 0.100 0.000 2.620 60 Q HA 0.161 4.501 4.340 -0.000 0.000 0.333 60 Q C 1.922 177.743 176.000 -0.298 0.000 1.017 60 Q CA 0.718 56.482 55.803 -0.065 0.000 0.962 60 Q CB -0.165 28.505 28.738 -0.114 0.000 1.297 60 Q HN 0.755 nan 8.270 nan 0.000 0.419 61 T N -2.822 111.691 114.554 -0.068 0.000 2.995 61 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 61 T C 1.545 176.191 174.700 -0.090 0.000 1.091 61 T CA 1.216 63.284 62.100 -0.053 0.000 1.128 61 T CB -0.325 68.565 68.868 0.037 0.000 0.891 61 T HN 0.534 nan 8.240 nan 0.000 0.492 62 H N 0.862 119.937 119.070 0.007 0.000 2.491 62 H HA 0.199 4.755 4.556 -0.000 0.000 0.290 62 H C 0.964 176.288 175.328 -0.006 0.000 1.050 62 H CA 0.065 56.112 56.048 -0.001 0.000 1.309 62 H CB -0.744 29.012 29.762 -0.009 0.000 1.392 62 H HN 0.333 nan 8.280 nan 0.000 0.554 63 L N 3.389 124.232 121.223 -0.632 0.000 2.410 63 L HA 0.034 4.374 4.340 -0.000 0.000 0.273 63 L C 0.174 176.968 176.870 -0.126 0.000 1.152 63 L CA 0.069 54.718 54.840 -0.317 0.000 0.855 63 L CB 0.693 42.534 42.059 -0.364 0.000 1.129 63 L HN 0.437 nan 8.230 nan 0.000 0.463 64 D N 0.633 121.006 120.400 -0.046 0.000 2.689 64 D HA 0.166 4.806 4.640 -0.000 0.000 0.255 64 D C 0.293 176.589 176.300 -0.007 0.000 1.113 64 D CA -0.582 53.405 54.000 -0.021 0.000 1.115 64 D CB 0.525 41.324 40.800 -0.003 0.000 1.334 64 D HN 0.309 nan 8.370 nan 0.000 0.621 65 D N -0.755 119.645 120.400 0.001 0.000 2.117 65 D HA -0.147 4.492 4.640 -0.000 0.000 0.197 65 D C 1.685 177.994 176.300 0.015 0.000 0.987 65 D CA 1.459 55.463 54.000 0.008 0.000 0.829 65 D CB -0.001 40.803 40.800 0.007 0.000 0.961 65 D HN 0.332 nan 8.370 nan 0.000 0.460 66 Q N 0.669 120.479 119.800 0.016 0.000 2.083 66 Q HA -0.069 4.271 4.340 -0.000 0.000 0.198 66 Q C 2.359 178.378 176.000 0.032 0.000 0.969 66 Q CA 1.408 57.223 55.803 0.020 0.000 0.838 66 Q CB -0.372 28.377 28.738 0.018 0.000 0.900 66 Q HN 0.310 nan 8.270 nan 0.000 0.436 67 S N -0.191 115.531 115.700 0.037 0.000 2.428 67 S HA -0.179 4.291 4.470 -0.000 0.000 0.230 67 S C 1.939 176.590 174.600 0.086 0.000 1.014 67 S CA 0.905 59.141 58.200 0.059 0.000 0.957 67 S CB -0.206 63.033 63.200 0.065 0.000 0.784 67 S HN 0.390 nan 8.310 nan 0.000 0.499 68 Q N 1.342 121.179 119.800 0.062 0.000 2.050 68 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 68 Q C 2.236 178.306 176.000 0.116 0.000 0.980 68 Q CA 1.675 57.536 55.803 0.096 0.000 0.840 68 Q CB -0.235 28.533 28.738 0.049 0.000 0.898 68 Q HN 0.778 nan 8.270 nan 0.000 0.424 69 E N -0.916 119.318 120.200 0.057 0.000 2.051 69 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 69 E C 1.842 178.450 176.600 0.014 0.000 0.991 69 E CA 1.273 57.686 56.400 0.023 0.000 0.799 69 E CB -0.367 29.340 29.700 0.011 0.000 0.748 69 E HN 0.533 nan 8.360 nan 0.000 0.449 70 G N 0.178 109.001 108.800 0.038 0.000 2.432 70 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 70 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 70 G C 1.344 176.268 174.900 0.040 0.000 1.135 70 G CA 0.694 45.811 45.100 0.029 0.000 0.767 70 G HN 0.392 nan 8.290 nan 0.000 0.550 71 F N 2.476 122.400 119.950 -0.043 0.000 2.146 71 F HA 0.168 4.695 4.527 -0.000 0.000 0.298 71 F C 2.643 178.401 175.800 -0.071 0.000 1.096 71 F CA 1.119 59.082 58.000 -0.061 0.000 1.275 71 F CB -0.387 38.565 39.000 -0.080 0.000 1.008 71 F HN 0.204 nan 8.300 nan 0.000 0.480 72 A N 0.670 123.277 122.820 -0.354 0.000 1.933 72 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 72 A C 2.234 179.604 177.584 -0.356 0.000 1.175 72 A CA 1.779 53.554 52.037 -0.437 0.000 0.628 72 A CB -0.762 18.137 19.000 -0.169 0.000 0.814 72 A HN 0.494 nan 8.150 nan 0.000 0.444 73 K N -0.299 119.965 120.400 -0.226 0.000 2.280 73 K HA -0.023 4.297 4.320 -0.000 0.000 0.202 73 K C 1.540 178.026 176.600 -0.190 0.000 1.047 73 K CA 1.028 57.216 56.287 -0.165 0.000 0.942 73 K CB -0.349 32.093 32.500 -0.098 0.000 0.739 73 K HN 0.515 nan 8.250 nan 0.000 0.457 74 L N 0.444 121.507 121.223 -0.267 0.000 2.291 74 L HA -0.115 4.225 4.340 -0.000 0.000 0.214 74 L C 1.914 178.636 176.870 -0.248 0.000 1.120 74 L CA 0.807 55.507 54.840 -0.233 0.000 0.799 74 L CB -0.200 41.723 42.059 -0.227 0.000 0.925 74 L HN 0.180 nan 8.230 nan 0.000 0.446 75 L N -1.442 119.580 121.223 -0.335 0.000 2.463 75 L HA 0.322 4.662 4.340 -0.000 0.000 0.219 75 L C 0.988 177.747 176.870 -0.185 0.000 1.088 75 L CA 0.337 55.018 54.840 -0.265 0.000 0.849 75 L CB 0.193 42.045 42.059 -0.346 0.000 1.012 75 L HN 0.331 nan 8.230 nan 0.000 0.468 76 G N 0.198 108.890 108.800 -0.180 0.000 2.335 76 G HA2 0.140 4.100 3.960 -0.000 0.000 0.291 76 G HA3 0.140 4.100 3.960 -0.000 0.000 0.291 76 G C -1.720 173.106 174.900 -0.123 0.000 1.261 76 G CA -0.548 44.471 45.100 -0.135 0.000 0.871 76 G HN -0.054 nan 8.290 nan 0.000 0.491 77 E N 0.884 121.023 120.200 -0.102 0.000 2.073 77 E HA 0.487 4.837 4.350 -0.000 0.000 0.269 77 E C -2.834 173.719 176.600 -0.080 0.000 0.917 77 E CA -2.113 54.237 56.400 -0.083 0.000 0.757 77 E CB 1.540 31.199 29.700 -0.068 0.000 1.111 77 E HN 0.125 nan 8.360 nan 0.000 0.410 78 P HA -0.067 nan 4.420 nan 0.000 0.266 78 P C 0.237 177.508 177.300 -0.048 0.000 1.195 78 P CA -0.145 62.916 63.100 -0.065 0.000 0.768 78 P CB 0.793 32.460 31.700 -0.054 0.000 0.838 104 A N 1.869 124.587 122.820 -0.170 0.000 3.215 104 A HA 0.143 4.463 4.320 -0.000 0.000 0.269 104 A C 0.178 177.459 177.584 -0.504 0.000 1.517 104 A CA -0.549 51.309 52.037 -0.298 0.000 1.221 104 A CB -0.814 18.078 19.000 -0.179 0.000 1.160 104 A HN 0.710 nan 8.150 nan 0.000 0.620 105 N N 0.023 118.360 118.700 -0.605 0.000 3.331 105 N HA 0.274 5.014 4.740 -0.000 0.000 0.303 105 N C -0.370 174.389 175.510 -1.252 0.000 1.326 105 N CA -0.016 52.374 53.050 -1.099 0.000 1.207 105 N CB 0.405 38.526 38.487 -0.609 0.000 1.477 105 N HN 0.131 nan 8.380 nan 0.000 0.541 106 S N 0.672 115.704 115.700 -1.114 0.000 2.543 106 S HA 0.273 4.743 4.470 -0.000 0.000 0.271 106 S C -1.540 172.911 174.600 -0.249 0.000 1.148 106 S CA -0.873 56.979 58.200 -0.579 0.000 0.914 106 S CB 0.558 63.369 63.200 -0.648 0.000 1.096 106 S HN 0.476 nan 8.310 nan 0.000 0.471 107 W N 5.927 127.306 121.300 0.132 0.000 2.303 107 W HA 0.417 5.077 4.660 -0.000 0.000 0.318 107 W C 0.894 177.475 176.519 0.103 0.000 1.362 107 W CA 0.390 57.823 57.345 0.146 0.000 1.234 107 W CB 0.484 30.038 29.460 0.155 0.000 1.248 107 W HN 0.653 nan 8.180 nan 0.000 0.546 108 H N 0.264 119.383 119.070 0.082 0.000 3.042 108 H HA 0.429 4.985 4.556 -0.000 0.000 0.346 108 H C -1.299 174.061 175.328 0.053 0.000 1.294 108 H CA -1.135 54.924 56.048 0.018 0.000 1.141 108 H CB 0.702 30.346 29.762 -0.196 0.000 1.872 108 H HN 0.060 nan 8.280 nan 0.000 0.541 109 T N 1.886 116.536 114.554 0.160 0.000 2.875 109 T HA 0.155 4.505 4.350 -0.000 0.000 0.284 109 T C -0.257 174.631 174.700 0.315 0.000 0.995 109 T CA -0.616 61.574 62.100 0.150 0.000 1.060 109 T CB 0.721 69.617 68.868 0.046 0.000 0.967 109 T HN 0.392 nan 8.240 nan 0.000 0.476 110 D N 2.325 122.945 120.400 0.365 0.000 2.417 110 D HA 0.143 4.783 4.640 -0.000 0.000 0.250 110 D C 0.886 177.254 176.300 0.114 0.000 1.166 110 D CA 0.191 54.460 54.000 0.450 0.000 0.881 110 D CB 0.662 41.755 40.800 0.489 0.000 1.164 110 D HN 0.474 nan 8.370 nan 0.000 0.467 111 V N 2.141 122.050 119.914 -0.008 0.000 5.117 111 V HA -0.305 3.815 4.120 -0.000 0.000 0.285 111 V C 1.773 177.358 176.094 -0.848 0.000 0.490 111 V CA 1.615 63.482 62.300 -0.721 0.000 0.728 111 V CB -2.845 28.672 31.823 -0.510 0.000 0.597 111 V HN 0.804 nan 8.190 nan 0.000 1.265 112 T N -2.407 111.798 114.554 -0.581 0.000 3.160 112 T HA 0.012 4.362 4.350 -0.000 0.000 0.257 112 T C 1.097 175.711 174.700 -0.143 0.000 1.147 112 T CA 1.140 62.935 62.100 -0.507 0.000 1.064 112 T CB -0.496 68.088 68.868 -0.473 0.000 0.949 112 T HN 1.022 nan 8.240 nan 0.000 0.526 113 F N 2.313 122.144 119.950 -0.198 0.000 2.699 113 F HA 0.385 4.912 4.527 -0.000 0.000 0.298 113 F C 0.546 176.310 175.800 -0.060 0.000 1.154 113 F CA -0.987 56.974 58.000 -0.066 0.000 1.457 113 F CB -1.131 37.760 39.000 -0.181 0.000 1.106 113 F HN 0.174 nan 8.300 nan 0.000 0.585 114 V N -1.826 117.863 119.914 -0.374 0.000 2.975 114 V HA 0.411 4.531 4.120 -0.000 0.000 0.318 114 V C 1.087 177.215 176.094 0.058 0.000 1.077 114 V CA -0.848 61.327 62.300 -0.209 0.000 1.000 114 V CB 1.731 33.293 31.823 -0.435 0.000 1.066 114 V HN 0.168 nan 8.190 nan 0.000 0.452 115 E N 2.006 122.226 120.200 0.033 0.000 2.015 115 E HA 0.069 4.419 4.350 -0.000 0.000 0.191 115 E C 1.111 177.758 176.600 0.079 0.000 0.991 115 E CA 1.447 57.883 56.400 0.061 0.000 0.802 115 E CB -0.079 29.634 29.700 0.022 0.000 0.759 115 E HN 1.009 nan 8.360 nan 0.000 0.447 116 A N 1.062 123.864 122.820 -0.030 0.000 3.000 116 A HA 0.262 4.582 4.320 -0.000 0.000 0.315 116 A C -0.661 176.827 177.584 -0.161 0.000 1.434 116 A CA -0.616 51.335 52.037 -0.143 0.000 1.108 116 A CB -0.625 18.309 19.000 -0.110 0.000 1.171 116 A HN 0.333 nan 8.150 nan 0.000 0.524 117 Y N 0.244 120.481 120.300 -0.105 0.000 2.281 117 Y HA 0.608 5.158 4.550 -0.000 0.000 0.337 117 Y C -2.657 173.177 175.900 -0.109 0.000 1.304 117 Y CA -3.391 54.618 58.100 -0.152 0.000 1.465 117 Y CB -0.658 37.686 38.460 -0.192 0.000 1.350 117 Y HN 0.286 nan 8.280 nan 0.000 0.575 118 P HA 0.014 nan 4.420 nan 0.000 0.267 118 P C -0.195 177.123 177.300 0.030 0.000 1.200 118 P CA 0.028 63.149 63.100 0.036 0.000 0.772 118 P CB 0.668 32.400 31.700 0.053 0.000 0.855 119 K N 1.841 122.200 120.400 -0.069 0.000 2.365 119 K HA 0.396 4.716 4.320 -0.000 0.000 0.197 119 K C 0.323 176.886 176.600 -0.061 0.000 1.042 119 K CA 0.211 56.452 56.287 -0.076 0.000 0.987 119 K CB 0.317 32.745 32.500 -0.121 0.000 0.779 119 K HN 0.404 nan 8.250 nan 0.000 0.484 120 A N 0.140 122.880 122.820 -0.133 0.000 2.567 120 A HA 0.557 4.877 4.320 -0.000 0.000 0.291 120 A C -1.429 175.884 177.584 -0.452 0.000 1.048 120 A CA -0.825 51.031 52.037 -0.302 0.000 0.661 120 A CB 1.638 20.496 19.000 -0.236 0.000 1.288 120 A HN 0.065 nan 8.150 nan 0.000 0.424 121 S N -0.553 114.614 115.700 -0.889 0.000 2.570 121 S HA 0.790 5.260 4.470 -0.000 0.000 0.286 121 S C -1.108 173.061 174.600 -0.719 0.000 1.099 121 S CA -0.335 57.361 58.200 -0.840 0.000 0.913 121 S CB 1.327 63.839 63.200 -1.146 0.000 1.085 121 S HN 0.587 nan 8.310 nan 0.000 0.480 122 I N 2.533 122.910 120.570 -0.322 0.000 2.410 122 I HA 0.478 4.648 4.170 -0.000 0.000 0.286 122 I C -1.343 174.800 176.117 0.043 0.000 1.009 122 I CA -0.420 60.837 61.300 -0.071 0.000 1.111 122 I CB 1.563 39.588 38.000 0.042 0.000 1.262 122 I HN 0.315 nan 8.210 nan 0.000 0.443 123 L N 7.397 128.745 121.223 0.208 0.000 2.376 123 L HA 0.598 4.938 4.340 -0.000 0.000 0.275 123 L C -0.671 176.386 176.870 0.312 0.000 0.987 123 L CA -0.309 54.706 54.840 0.293 0.000 0.828 123 L CB 1.468 43.868 42.059 0.569 0.000 1.249 123 L HN 0.579 nan 8.230 nan 0.000 0.409 124 R N 2.811 123.400 120.500 0.148 0.000 2.494 124 R HA 0.565 4.905 4.340 -0.000 0.000 0.305 124 R C -0.895 175.406 176.300 0.001 0.000 0.959 124 R CA -0.414 55.768 56.100 0.137 0.000 0.864 124 R CB 1.758 32.099 30.300 0.068 0.000 1.159 124 R HN 0.698 nan 8.270 nan 0.000 0.446 125 S N 2.742 118.472 115.700 0.051 0.000 2.455 125 S HA 0.147 4.617 4.470 -0.000 0.000 0.278 125 S C 0.738 175.342 174.600 0.007 0.000 1.216 125 S CA -0.652 57.518 58.200 -0.051 0.000 1.055 125 S CB 0.978 64.289 63.200 0.185 0.000 0.939 125 S HN 0.498 nan 8.310 nan 0.000 0.494 126 V N 5.554 125.440 119.914 -0.045 0.000 2.581 126 V HA 0.227 4.347 4.120 -0.000 0.000 0.240 126 V C 0.168 176.252 176.094 -0.017 0.000 1.054 126 V CA 0.500 62.787 62.300 -0.021 0.000 1.076 126 V CB 0.368 32.173 31.823 -0.030 0.000 0.748 126 V HN 0.681 nan 8.190 nan 0.000 0.474 127 V N 0.620 120.508 119.914 -0.043 0.000 2.531 127 V HA 0.836 4.956 4.120 -0.000 0.000 0.301 127 V C -0.480 175.575 176.094 -0.066 0.000 1.034 127 V CA -0.469 61.809 62.300 -0.036 0.000 0.865 127 V CB 1.382 33.184 31.823 -0.034 0.000 0.995 127 V HN 0.314 nan 8.190 nan 0.000 0.424 128 A N 6.304 129.104 122.820 -0.033 0.000 2.319 128 A HA 0.916 5.236 4.320 -0.000 0.000 0.310 128 A C -2.745 174.818 177.584 -0.036 0.000 1.152 128 A CA -1.712 50.305 52.037 -0.033 0.000 0.783 128 A CB 1.057 20.101 19.000 0.073 0.000 1.184 128 A HN 0.656 nan 8.150 nan 0.000 0.474 129 P HA 0.167 nan 4.420 nan 0.000 0.265 129 P C 1.048 178.348 177.300 -0.001 0.000 1.187 129 P CA 0.564 63.639 63.100 -0.040 0.000 0.766 129 P CB 0.906 32.559 31.700 -0.079 0.000 0.820 130 A N 2.464 125.292 122.820 0.013 0.000 1.933 130 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 130 A C 0.920 178.513 177.584 0.015 0.000 1.175 130 A CA 1.810 53.855 52.037 0.013 0.000 0.628 130 A CB -0.647 18.361 19.000 0.014 0.000 0.814 130 A HN 0.631 nan 8.150 nan 0.000 0.444 131 S N -2.991 112.727 115.700 0.031 0.000 2.541 131 S HA 0.636 5.106 4.470 -0.000 0.000 0.280 131 S C 0.014 174.657 174.600 0.071 0.000 1.112 131 S CA 0.141 58.362 58.200 0.035 0.000 0.925 131 S CB 1.289 64.506 63.200 0.028 0.000 1.067 131 S HN 2.187 nan 8.310 nan 0.000 0.479 132 G N 0.829 109.672 108.800 0.072 0.000 2.760 132 G HA2 0.373 4.333 3.960 -0.000 0.000 0.246 132 G HA3 0.373 4.333 3.960 -0.000 0.000 0.246 132 G C 0.727 175.688 174.900 0.101 0.000 1.359 132 G CA 0.427 45.602 45.100 0.125 0.000 0.861 132 G HN 2.616 nan 8.290 nan 0.000 0.541 133 G N -1.231 107.664 108.800 0.158 0.000 2.141 133 G HA2 -0.032 3.927 3.960 -0.000 0.000 0.231 133 G HA3 -0.032 3.927 3.960 -0.000 0.000 0.231 133 G C 0.139 175.145 174.900 0.176 0.000 0.984 133 G CA 1.100 46.181 45.100 -0.032 0.000 0.660 133 G HN 1.334 nan 8.290 nan 0.000 0.525 134 D N 0.641 121.170 120.400 0.214 0.000 2.362 134 D HA 0.524 5.164 4.640 -0.000 0.000 0.238 134 D C 0.731 177.204 176.300 0.287 0.000 1.212 134 D CA 0.877 55.033 54.000 0.261 0.000 0.902 134 D CB 0.619 41.489 40.800 0.116 0.000 1.180 134 D HN 0.110 nan 8.370 nan 0.000 0.445 135 T N 0.044 114.770 114.554 0.288 0.000 2.863 135 T HA 0.537 4.887 4.350 -0.000 0.000 0.285 135 T C -0.484 174.140 174.700 -0.125 0.000 1.009 135 T CA -0.710 61.391 62.100 0.002 0.000 0.989 135 T CB 1.486 70.314 68.868 -0.068 0.000 1.004 135 T HN 0.009 nan 8.240 nan 0.000 0.455 136 V N 2.518 122.255 119.914 -0.295 0.000 2.555 136 V HA 0.556 4.676 4.120 -0.000 0.000 0.302 136 V C -0.689 175.313 176.094 -0.154 0.000 1.038 136 V CA -1.038 61.223 62.300 -0.065 0.000 0.887 136 V CB 1.749 33.530 31.823 -0.069 0.000 0.991 136 V HN 0.775 nan 8.190 nan 0.000 0.434 137 W N 1.664 123.104 121.300 0.234 0.000 2.706 137 W HA 0.809 5.469 4.660 -0.000 0.000 0.346 137 W C -0.155 176.571 176.519 0.344 0.000 1.071 137 W CA -0.784 56.720 57.345 0.265 0.000 1.206 137 W CB 2.482 32.006 29.460 0.106 0.000 1.413 137 W HN 0.651 nan 8.180 nan 0.000 0.542 138 A N 2.474 125.606 122.820 0.520 0.000 2.365 138 A HA 0.357 4.677 4.320 -0.000 0.000 0.318 138 A C -0.589 177.111 177.584 0.193 0.000 1.091 138 A CA -0.718 51.450 52.037 0.220 0.000 0.763 138 A CB 1.291 20.215 19.000 -0.127 0.000 1.248 138 A HN 0.516 nan 8.150 nan 0.000 0.442 139 N N 1.751 120.527 118.700 0.127 0.000 2.469 139 N HA 0.115 4.855 4.740 -0.000 0.000 0.239 139 N C 1.104 176.664 175.510 0.083 0.000 1.053 139 N CA 0.544 53.664 53.050 0.116 0.000 0.937 139 N CB 1.001 39.546 38.487 0.097 0.000 1.163 139 N HN 0.676 nan 8.380 nan 0.000 0.509 140 T N 0.194 114.807 114.554 0.098 0.000 3.088 140 T HA 0.090 4.440 4.350 -0.000 0.000 0.259 140 T C 1.603 176.359 174.700 0.093 0.000 1.122 140 T CA 0.613 62.760 62.100 0.079 0.000 1.095 140 T CB 0.111 69.029 68.868 0.083 0.000 0.930 140 T HN 0.323 nan 8.240 nan 0.000 0.508 141 A N 1.790 124.663 122.820 0.089 0.000 1.872 141 A HA 0.490 4.810 4.320 -0.000 0.000 0.214 141 A C 2.785 180.434 177.584 0.108 0.000 1.187 141 A CA 1.329 53.416 52.037 0.084 0.000 0.614 141 A CB -1.338 17.689 19.000 0.045 0.000 0.826 141 A HN 0.668 nan 8.150 nan 0.000 0.442 142 A N -0.023 122.844 122.820 0.078 0.000 1.933 142 A HA 0.160 4.480 4.320 -0.000 0.000 0.218 142 A C 2.461 180.083 177.584 0.065 0.000 1.175 142 A CA 2.016 54.092 52.037 0.066 0.000 0.628 142 A CB -0.937 18.095 19.000 0.052 0.000 0.814 142 A HN 1.018 nan 8.150 nan 0.000 0.444 143 A N -1.379 121.482 122.820 0.068 0.000 1.902 143 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 143 A C 2.146 179.750 177.584 0.035 0.000 1.181 143 A CA 1.668 53.739 52.037 0.056 0.000 0.623 143 A CB -0.814 18.211 19.000 0.042 0.000 0.818 143 A HN 0.769 nan 8.150 nan 0.000 0.443 144 Y N 0.242 120.516 120.300 -0.043 0.000 2.163 144 Y HA -0.244 4.306 4.550 -0.000 0.000 0.288 144 Y C 2.592 178.452 175.900 -0.068 0.000 1.136 144 Y CA 2.333 60.396 58.100 -0.061 0.000 1.147 144 Y CB -0.339 38.103 38.460 -0.031 0.000 0.987 144 Y HN 0.479 nan 8.280 nan 0.000 0.509 145 Q N 0.784 120.651 119.800 0.112 0.000 2.181 145 Q HA -0.261 4.079 4.340 -0.000 0.000 0.205 145 Q C 1.854 177.786 176.000 -0.113 0.000 0.980 145 Q CA 2.029 57.841 55.803 0.016 0.000 0.862 145 Q CB -0.322 28.469 28.738 0.088 0.000 0.905 145 Q HN 0.840 nan 8.270 nan 0.000 0.429 146 E N 0.014 120.150 120.200 -0.106 0.000 2.482 146 E HA -0.009 4.341 4.350 -0.000 0.000 0.196 146 E C 0.133 176.606 176.600 -0.213 0.000 1.047 146 E CA -0.200 56.136 56.400 -0.107 0.000 0.869 146 E CB -0.136 29.550 29.700 -0.024 0.000 0.836 146 E HN 0.324 nan 8.360 nan 0.000 0.520 147 L N 2.348 123.354 121.223 -0.361 0.000 2.456 147 L HA 0.228 4.568 4.340 -0.000 0.000 0.272 147 L C -1.998 174.700 176.870 -0.287 0.000 1.189 147 L CA -2.116 52.459 54.840 -0.442 0.000 0.846 147 L CB -0.078 41.675 42.059 -0.510 0.000 1.111 147 L HN -0.089 nan 8.230 nan 0.000 0.475 148 P HA -0.055 nan 4.420 nan 0.000 0.267 148 P C 0.510 177.721 177.300 -0.149 0.000 1.200 148 P CA 0.013 63.032 63.100 -0.137 0.000 0.772 148 P CB 0.554 32.199 31.700 -0.091 0.000 0.855 149 E N 4.051 124.183 120.200 -0.112 0.000 2.114 149 E HA -0.226 4.124 4.350 -0.000 0.000 0.199 149 E C -0.833 175.721 176.600 -0.077 0.000 1.008 149 E CA 1.898 58.239 56.400 -0.098 0.000 0.810 149 E CB -1.185 28.481 29.700 -0.056 0.000 0.739 149 E HN 0.418 nan 8.360 nan 0.000 0.456 150 P HA -0.144 nan 4.420 nan 0.000 0.217 150 P C 1.361 178.635 177.300 -0.044 0.000 1.150 150 P CA 0.804 63.883 63.100 -0.034 0.000 0.832 150 P CB -0.010 31.676 31.700 -0.023 0.000 0.787 151 L N -0.389 120.786 121.223 -0.081 0.000 2.109 151 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 151 L C 2.255 179.049 176.870 -0.128 0.000 1.086 151 L CA 1.638 56.420 54.840 -0.097 0.000 0.760 151 L CB -0.844 41.136 42.059 -0.131 0.000 0.910 151 L HN -0.199 nan 8.230 nan 0.000 0.437 152 R N -0.324 120.048 120.500 -0.212 0.000 2.091 152 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 152 R C 2.053 178.344 176.300 -0.014 0.000 1.136 152 R CA 1.762 57.695 56.100 -0.278 0.000 0.959 152 R CB -0.418 29.606 30.300 -0.459 0.000 0.856 152 R HN 0.539 nan 8.270 nan 0.000 0.437 153 E N 0.608 120.808 120.200 0.000 0.000 2.106 153 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 153 E C 1.976 178.625 176.600 0.083 0.000 0.984 153 E CA 0.864 57.300 56.400 0.059 0.000 0.806 153 E CB -0.101 29.623 29.700 0.040 0.000 0.750 153 E HN 0.104 nan 8.360 nan 0.000 0.458 154 L N 1.123 122.381 121.223 0.059 0.000 2.027 154 L HA -0.098 4.242 4.340 -0.000 0.000 0.206 154 L C 2.257 179.191 176.870 0.106 0.000 1.074 154 L CA 2.063 56.953 54.840 0.083 0.000 0.745 154 L CB -0.719 41.370 42.059 0.049 0.000 0.898 154 L HN 0.024 nan 8.230 nan 0.000 0.433 155 A N -0.671 122.200 122.820 0.086 0.000 1.940 155 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 155 A C 1.933 179.618 177.584 0.170 0.000 1.176 155 A CA 1.961 54.070 52.037 0.121 0.000 0.631 155 A CB -1.011 18.072 19.000 0.140 0.000 0.814 155 A HN 0.577 nan 8.150 nan 0.000 0.446 156 D N -0.504 120.019 120.400 0.206 0.000 2.311 156 D HA -0.102 4.538 4.640 -0.000 0.000 0.212 156 D C 1.564 177.995 176.300 0.218 0.000 0.972 156 D CA 1.251 55.367 54.000 0.193 0.000 0.887 156 D CB -0.093 40.816 40.800 0.182 0.000 0.915 156 D HN 0.582 nan 8.370 nan 0.000 0.497 157 K N -0.674 119.867 120.400 0.236 0.000 2.355 157 K HA 0.210 4.530 4.320 -0.000 0.000 0.198 157 K C 0.508 177.353 176.600 0.408 0.000 1.039 157 K CA -0.140 56.345 56.287 0.330 0.000 1.075 157 K CB 1.068 33.726 32.500 0.263 0.000 0.870 157 K HN 0.041 nan 8.250 nan 0.000 0.540 158 L N 0.904 122.300 121.223 0.289 0.000 2.395 158 L HA 0.233 4.573 4.340 -0.000 0.000 0.269 158 L C -0.691 176.300 176.870 0.203 0.000 1.133 158 L CA -0.501 54.516 54.840 0.295 0.000 0.812 158 L CB 0.427 42.585 42.059 0.165 0.000 1.125 158 L HN -0.024 nan 8.230 nan 0.000 0.452 159 W N 1.479 122.872 121.300 0.156 0.000 2.736 159 W HA 0.694 5.354 4.660 -0.000 0.000 0.335 159 W C -0.343 176.276 176.519 0.165 0.000 1.059 159 W CA -0.279 57.143 57.345 0.128 0.000 1.226 159 W CB 1.938 31.424 29.460 0.043 0.000 1.416 159 W HN 0.427 nan 8.180 nan 0.000 0.505 160 A N 1.684 124.714 122.820 0.350 0.000 2.413 160 A HA 0.827 5.147 4.320 -0.000 0.000 0.307 160 A C -1.477 176.332 177.584 0.376 0.000 1.087 160 A CA -0.777 51.443 52.037 0.305 0.000 0.750 160 A CB 1.166 20.289 19.000 0.206 0.000 1.296 160 A HN 0.369 nan 8.150 nan 0.000 0.423 161 V N 3.336 123.401 119.914 0.251 0.000 2.406 161 V HA 0.279 4.399 4.120 -0.000 0.000 0.272 161 V C -0.111 176.123 176.094 0.232 0.000 1.043 161 V CA -0.180 62.273 62.300 0.255 0.000 0.915 161 V CB 0.451 32.366 31.823 0.154 0.000 0.988 161 V HN 0.849 nan 8.190 nan 0.000 0.466 162 H N 2.678 121.881 119.070 0.221 0.000 2.457 162 H HA 0.646 5.201 4.556 -0.000 0.000 0.335 162 H C -0.243 175.238 175.328 0.255 0.000 1.115 162 H CA -0.321 55.891 56.048 0.274 0.000 1.219 162 H CB 2.182 32.167 29.762 0.372 0.000 1.471 162 H HN 0.637 nan 8.280 nan 0.000 0.491 163 S N 1.329 117.238 115.700 0.349 0.000 2.564 163 S HA 0.060 4.530 4.470 -0.000 0.000 0.274 163 S C 0.245 174.901 174.600 0.094 0.000 1.124 163 S CA -0.970 57.355 58.200 0.209 0.000 0.869 163 S CB 1.000 64.264 63.200 0.107 0.000 1.105 163 S HN 0.858 nan 8.310 nan 0.000 0.472 164 N N 1.226 119.782 118.700 -0.240 0.000 2.276 164 N HA 0.207 4.947 4.740 -0.000 0.000 0.212 164 N C 0.191 175.589 175.510 -0.186 0.000 1.127 164 N CA 0.359 53.103 53.050 -0.510 0.000 0.834 164 N CB -0.278 37.346 38.487 -1.439 0.000 1.014 164 N HN 0.744 nan 8.380 nan 0.000 0.491 193 E N 2.273 122.647 120.200 0.290 0.000 2.290 193 E HA 0.636 4.985 4.350 -0.000 0.000 0.274 193 E C -1.496 175.224 176.600 0.200 0.000 0.889 193 E CA -0.868 55.664 56.400 0.221 0.000 0.760 193 E CB 2.684 32.462 29.700 0.130 0.000 1.206 193 E HN 0.427 nan 8.360 nan 0.000 0.419 194 T N 2.050 116.714 114.554 0.184 0.000 2.916 194 T HA 0.251 4.601 4.350 -0.000 0.000 0.298 194 T C -0.987 173.742 174.700 0.047 0.000 1.031 194 T CA -0.812 61.314 62.100 0.043 0.000 0.993 194 T CB 1.430 70.242 68.868 -0.093 0.000 1.045 194 T HN 0.313 nan 8.240 nan 0.000 0.454 195 E N 2.707 122.932 120.200 0.041 0.000 2.146 195 E HA 0.321 4.670 4.350 -0.000 0.000 0.282 195 E C -0.521 176.193 176.600 0.189 0.000 0.989 195 E CA -0.746 55.794 56.400 0.233 0.000 0.799 195 E CB 0.879 30.757 29.700 0.297 0.000 1.088 195 E HN 0.492 nan 8.360 nan 0.000 0.397 196 H N 2.692 121.919 119.070 0.263 0.000 2.569 196 H HA 0.306 4.862 4.556 -0.000 0.000 0.357 196 H C -2.265 172.715 175.328 -0.580 0.000 1.153 196 H CA -2.309 53.674 56.048 -0.109 0.000 1.193 196 H CB 1.747 31.419 29.762 -0.149 0.000 1.602 196 H HN 0.359 nan 8.280 nan 0.000 0.523 197 P HA -0.040 nan 4.420 nan 0.000 0.269 197 P C 0.995 178.060 177.300 -0.393 0.000 1.209 197 P CA -0.047 62.303 63.100 -1.250 0.000 0.776 197 P CB 1.426 32.574 31.700 -0.920 0.000 0.876 198 V N 2.264 122.034 119.914 -0.241 0.000 2.626 198 V HA -0.107 4.013 4.120 -0.000 0.000 0.252 198 V C 1.180 177.258 176.094 -0.025 0.000 1.067 198 V CA 1.453 63.737 62.300 -0.026 0.000 1.081 198 V CB -0.099 31.748 31.823 0.040 0.000 0.686 198 V HN 0.333 nan 8.190 nan 0.000 0.468 199 V N 1.048 120.918 119.914 -0.074 0.000 2.409 199 V HA 0.408 4.528 4.120 -0.000 0.000 0.291 199 V C 0.048 176.069 176.094 -0.122 0.000 1.020 199 V CA -0.698 61.545 62.300 -0.094 0.000 0.848 199 V CB 1.616 33.383 31.823 -0.094 0.000 0.990 199 V HN 0.350 nan 8.190 nan 0.000 0.430 200 R N 3.713 124.146 120.500 -0.112 0.000 2.407 200 R HA 0.667 5.007 4.340 -0.000 0.000 0.303 200 R C -1.240 175.005 176.300 -0.091 0.000 0.981 200 R CA -0.485 55.565 56.100 -0.085 0.000 0.905 200 R CB 1.742 32.012 30.300 -0.050 0.000 1.099 200 R HN 0.513 nan 8.270 nan 0.000 0.459 201 V N 5.194 125.070 119.914 -0.062 0.000 2.385 201 V HA 0.088 4.208 4.120 -0.000 0.000 0.269 201 V C 0.437 176.530 176.094 -0.001 0.000 1.043 201 V CA -0.562 61.714 62.300 -0.040 0.000 0.906 201 V CB 0.729 32.535 31.823 -0.028 0.000 0.995 201 V HN 0.709 nan 8.190 nan 0.000 0.467 202 H N 9.348 128.380 119.070 -0.063 0.000 2.964 202 H HA 0.098 4.654 4.556 -0.000 0.000 0.328 202 H C -1.579 173.723 175.328 -0.044 0.000 1.030 202 H CA -1.398 54.621 56.048 -0.048 0.000 1.445 202 H CB 1.882 31.620 29.762 -0.040 0.000 1.449 202 H HN 0.395 nan 8.280 nan 0.000 0.581 203 P HA -0.084 nan 4.420 nan 0.000 0.233 203 P C 1.082 178.433 177.300 0.085 0.000 1.167 203 P CA 0.577 63.668 63.100 -0.015 0.000 0.770 203 P CB 0.684 32.320 31.700 -0.108 0.000 0.837 204 I N -0.018 120.726 120.570 0.290 0.000 2.899 204 I HA -0.023 4.147 4.170 -0.000 0.000 0.257 204 I C 2.304 178.478 176.117 0.095 0.000 1.115 204 I CA 1.321 62.730 61.300 0.181 0.000 1.451 204 I CB -1.729 36.391 38.000 0.200 0.000 1.251 204 I HN 0.016 nan 8.210 nan 0.000 0.456 205 S N 0.452 116.180 115.700 0.047 0.000 2.501 205 S HA 0.184 4.654 4.470 -0.000 0.000 0.220 205 S C 1.825 176.405 174.600 -0.033 0.000 0.997 205 S CA 0.628 58.767 58.200 -0.102 0.000 0.919 205 S CB 0.074 63.086 63.200 -0.313 0.000 0.778 205 S HN 0.585 nan 8.310 nan 0.000 0.523 206 G N 1.160 109.984 108.800 0.040 0.000 2.189 206 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.267 206 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.267 206 G C -0.177 174.721 174.900 -0.003 0.000 0.975 206 G CA 0.405 45.518 45.100 0.021 0.000 0.644 206 G HN 0.633 nan 8.290 nan 0.000 0.537 207 E N 0.638 120.826 120.200 -0.020 0.000 2.384 207 E HA 0.334 4.684 4.350 -0.000 0.000 0.266 207 E C 0.836 177.403 176.600 -0.055 0.000 1.012 207 E CA -0.223 56.153 56.400 -0.040 0.000 0.901 207 E CB 0.475 30.135 29.700 -0.067 0.000 0.967 207 E HN 0.403 nan 8.360 nan 0.000 0.435 208 R N 1.254 121.657 120.500 -0.162 0.000 2.441 208 R HA 0.500 4.840 4.340 -0.000 0.000 0.284 208 R C -0.584 175.517 176.300 -0.332 0.000 1.070 208 R CA -0.220 55.654 56.100 -0.377 0.000 1.047 208 R CB 1.120 30.912 30.300 -0.847 0.000 1.016 208 R HN 0.467 nan 8.270 nan 0.000 0.477 209 A N 3.178 125.848 122.820 -0.250 0.000 2.486 209 A HA 0.433 4.753 4.320 -0.000 0.000 0.300 209 A C -0.890 176.669 177.584 -0.041 0.000 1.048 209 A CA -0.810 51.186 52.037 -0.068 0.000 0.696 209 A CB 1.159 20.178 19.000 0.032 0.000 1.278 209 A HN 0.584 nan 8.150 nan 0.000 0.405 210 L N 1.266 122.518 121.223 0.049 0.000 2.367 210 L HA 0.357 4.697 4.340 -0.000 0.000 0.275 210 L C 0.589 177.492 176.870 0.055 0.000 1.129 210 L CA 0.059 54.936 54.840 0.061 0.000 0.839 210 L CB 1.010 43.110 42.059 0.069 0.000 1.133 210 L HN 0.857 nan 8.230 nan 0.000 0.453 211 Q N 4.249 124.085 119.800 0.060 0.000 2.571 211 Q HA 0.515 4.855 4.340 -0.000 0.000 0.243 211 Q C -0.983 175.136 176.000 0.197 0.000 1.055 211 Q CA -0.097 55.755 55.803 0.082 0.000 0.815 211 Q CB 0.650 29.401 28.738 0.020 0.000 1.151 211 Q HN 0.657 nan 8.270 nan 0.000 0.519 212 L N 0.859 122.201 121.223 0.198 0.000 3.080 212 L HA 0.801 5.141 4.340 -0.000 0.000 0.223 212 L C 0.545 177.599 176.870 0.307 0.000 1.949 212 L CA -0.495 54.494 54.840 0.248 0.000 2.355 212 L CB 0.219 42.309 42.059 0.052 0.000 2.276 212 L HN 0.698 nan 8.230 nan 0.000 0.601 213 G N -0.919 108.067 108.800 0.310 0.000 2.760 213 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.246 213 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.246 213 G C 0.282 175.400 174.900 0.362 0.000 1.359 213 G CA 0.397 45.706 45.100 0.348 0.000 0.861 213 G HN 0.861 nan 8.290 nan 0.000 0.541 214 H N -0.395 118.742 119.070 0.112 0.000 2.426 214 H HA -0.103 4.453 4.556 -0.000 0.000 0.298 214 H C 2.363 177.582 175.328 -0.183 0.000 1.107 214 H CA 2.474 58.459 56.048 -0.103 0.000 1.298 214 H CB -0.074 29.485 29.762 -0.337 0.000 1.377 214 H HN 0.419 nan 8.280 nan 0.000 0.519 215 F N 0.632 120.651 119.950 0.115 0.000 2.661 215 F HA 0.023 4.549 4.527 -0.000 0.000 0.298 215 F C 1.194 176.945 175.800 -0.082 0.000 1.137 215 F CA 0.034 58.073 58.000 0.065 0.000 1.454 215 F CB -0.215 39.001 39.000 0.359 0.000 1.103 215 F HN -0.149 nan 8.300 nan 0.000 0.577 216 V N 1.894 121.743 119.914 -0.107 0.000 2.529 216 V HA -0.091 4.029 4.120 -0.000 0.000 0.292 216 V C 1.406 177.327 176.094 -0.287 0.000 1.028 216 V CA 0.233 62.324 62.300 -0.348 0.000 1.074 216 V CB 1.061 32.711 31.823 -0.288 0.000 0.958 216 V HN 0.256 nan 8.190 nan 0.000 0.481 217 K N 5.573 125.871 120.400 -0.169 0.000 2.168 217 K HA 0.163 4.482 4.320 -0.000 0.000 0.201 217 K C 0.731 177.246 176.600 -0.143 0.000 1.049 217 K CA 0.403 56.610 56.287 -0.135 0.000 0.974 217 K CB 0.414 32.893 32.500 -0.034 0.000 0.792 217 K HN 0.828 nan 8.250 nan 0.000 0.463 218 R N -0.309 120.142 120.500 -0.082 0.000 2.712 218 R HA 0.292 4.632 4.340 -0.000 0.000 0.272 218 R C -1.235 175.096 176.300 0.052 0.000 1.032 218 R CA -0.901 55.178 56.100 -0.034 0.000 0.874 218 R CB 0.522 30.831 30.300 0.015 0.000 1.256 218 R HN -0.172 nan 8.270 nan 0.000 0.468 219 I N 1.860 122.491 120.570 0.101 0.000 2.352 219 I HA 0.217 4.387 4.170 -0.000 0.000 0.290 219 I C 0.443 176.729 176.117 0.282 0.000 1.036 219 I CA -0.492 60.917 61.300 0.182 0.000 1.336 219 I CB 0.988 39.051 38.000 0.106 0.000 1.407 219 I HN 0.653 nan 8.210 nan 0.000 0.497 220 K N 4.301 124.880 120.400 0.298 0.000 2.451 220 K HA 0.274 4.594 4.320 -0.000 0.000 0.280 220 K C 1.013 177.786 176.600 0.289 0.000 1.020 220 K CA 0.968 57.410 56.287 0.259 0.000 1.008 220 K CB 0.292 32.935 32.500 0.238 0.000 0.917 220 K HN 0.926 nan 8.250 nan 0.000 0.478 221 G N 2.645 111.523 108.800 0.130 0.000 2.157 221 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.239 221 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.239 221 G C -0.858 173.833 174.900 -0.348 0.000 0.982 221 G CA -0.006 45.042 45.100 -0.086 0.000 0.650 221 G HN 0.550 nan 8.290 nan 0.000 0.527 222 Y N 0.977 121.317 120.300 0.067 0.000 2.524 222 Y HA 0.656 5.205 4.550 -0.000 0.000 0.344 222 Y C 1.002 176.932 175.900 0.051 0.000 1.012 222 Y CA -0.415 57.724 58.100 0.065 0.000 1.068 222 Y CB 1.695 40.205 38.460 0.082 0.000 1.249 222 Y HN 0.394 nan 8.280 nan 0.000 0.468 223 S N 0.635 116.441 115.700 0.177 0.000 2.587 223 S HA 0.041 4.511 4.470 -0.000 0.000 0.260 223 S C 0.820 175.495 174.600 0.124 0.000 1.353 223 S CA -0.418 57.853 58.200 0.118 0.000 0.995 223 S CB 0.470 63.730 63.200 0.099 0.000 0.912 223 S HN 0.632 nan 8.310 nan 0.000 0.568 224 L N 1.358 122.625 121.223 0.073 0.000 2.093 224 L HA 0.088 4.428 4.340 -0.000 0.000 0.208 224 L C 2.833 179.725 176.870 0.036 0.000 1.085 224 L CA 2.133 56.998 54.840 0.042 0.000 0.755 224 L CB -1.671 40.395 42.059 0.012 0.000 0.904 224 L HN 0.970 nan 8.230 nan 0.000 0.435 225 A N -0.813 122.041 122.820 0.056 0.000 1.873 225 A HA -0.202 4.118 4.320 -0.000 0.000 0.215 225 A C 2.023 179.687 177.584 0.133 0.000 1.186 225 A CA 1.892 53.966 52.037 0.062 0.000 0.616 225 A CB -0.610 18.452 19.000 0.104 0.000 0.823 225 A HN 0.380 nan 8.150 nan 0.000 0.442 226 D N -0.710 119.799 120.400 0.182 0.000 2.117 226 D HA -0.094 4.546 4.640 -0.000 0.000 0.198 226 D C 2.276 178.657 176.300 0.136 0.000 0.982 226 D CA 1.482 55.613 54.000 0.217 0.000 0.828 226 D CB -0.468 40.499 40.800 0.278 0.000 0.967 226 D HN 0.370 nan 8.370 nan 0.000 0.464 227 S N 0.091 115.863 115.700 0.120 0.000 2.372 227 S HA -0.279 4.191 4.470 -0.000 0.000 0.227 227 S C 1.915 176.551 174.600 0.059 0.000 1.044 227 S CA 1.644 59.883 58.200 0.067 0.000 1.050 227 S CB -0.159 63.088 63.200 0.079 0.000 0.901 227 S HN 0.231 nan 8.310 nan 0.000 0.447 228 Q N -0.763 119.042 119.800 0.009 0.000 2.084 228 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 228 Q C 2.238 178.243 176.000 0.007 0.000 0.978 228 Q CA 1.777 57.558 55.803 -0.038 0.000 0.844 228 Q CB -0.214 28.430 28.738 -0.157 0.000 0.898 228 Q HN 0.670 nan 8.270 nan 0.000 0.426 229 H N -0.035 119.079 119.070 0.073 0.000 2.357 229 H HA -0.063 4.493 4.556 -0.000 0.000 0.301 229 H C 2.138 177.495 175.328 0.047 0.000 1.082 229 H CA 1.136 57.218 56.048 0.056 0.000 1.342 229 H CB -0.066 29.718 29.762 0.038 0.000 1.389 229 H HN 0.232 nan 8.280 nan 0.000 0.511 230 L N -0.558 120.753 121.223 0.146 0.000 2.056 230 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 230 L C 2.514 179.432 176.870 0.080 0.000 1.078 230 L CA 0.959 55.831 54.840 0.053 0.000 0.749 230 L CB -0.545 41.464 42.059 -0.084 0.000 0.901 230 L HN 0.103 nan 8.230 nan 0.000 0.433 231 F N 1.016 120.952 119.950 -0.023 0.000 2.095 231 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 231 F C 2.480 178.278 175.800 -0.003 0.000 1.104 231 F CA 1.411 59.401 58.000 -0.016 0.000 1.232 231 F CB -0.235 38.749 39.000 -0.027 0.000 0.987 231 F HN -0.001 nan 8.300 nan 0.000 0.475 232 A N -0.104 122.809 122.820 0.155 0.000 1.908 232 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 232 A C 2.306 179.863 177.584 -0.044 0.000 1.181 232 A CA 2.087 54.154 52.037 0.049 0.000 0.627 232 A CB -1.433 17.629 19.000 0.104 0.000 0.818 232 A HN 0.292 nan 8.150 nan 0.000 0.445 233 V N 0.070 119.989 119.914 0.008 0.000 2.255 233 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 233 V C 2.594 178.710 176.094 0.037 0.000 1.051 233 V CA 2.192 64.509 62.300 0.028 0.000 1.018 233 V CB -0.798 31.058 31.823 0.056 0.000 0.641 233 V HN 0.575 nan 8.190 nan 0.000 0.445 234 L N -0.657 120.530 121.223 -0.060 0.000 2.044 234 L HA -0.167 4.172 4.340 -0.000 0.000 0.205 234 L C 2.632 179.395 176.870 -0.177 0.000 1.075 234 L CA 1.615 56.407 54.840 -0.079 0.000 0.747 234 L CB -0.637 41.360 42.059 -0.104 0.000 0.903 234 L HN 0.339 nan 8.230 nan 0.000 0.435 235 Q N 0.690 120.229 119.800 -0.435 0.000 2.124 235 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 235 Q C 2.070 177.866 176.000 -0.340 0.000 0.977 235 Q CA 1.895 57.384 55.803 -0.524 0.000 0.850 235 Q CB -0.525 27.613 28.738 -1.000 0.000 0.901 235 Q HN 0.391 nan 8.270 nan 0.000 0.429 236 G N -0.596 108.047 108.800 -0.262 0.000 2.432 236 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 236 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 236 G C 1.238 175.958 174.900 -0.300 0.000 1.135 236 G CA 0.882 45.830 45.100 -0.254 0.000 0.767 236 G HN 0.452 nan 8.290 nan 0.000 0.550 237 H N -0.191 118.770 119.070 -0.182 0.000 2.395 237 H HA 0.004 4.560 4.556 -0.000 0.000 0.299 237 H C 2.818 178.040 175.328 -0.177 0.000 1.070 237 H CA 1.133 57.091 56.048 -0.150 0.000 1.356 237 H CB -0.049 29.643 29.762 -0.117 0.000 1.401 237 H HN 0.194 nan 8.280 nan 0.000 0.524 238 V N 0.999 120.841 119.914 -0.120 0.000 2.287 238 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 238 V C 2.547 178.413 176.094 -0.379 0.000 1.053 238 V CA 2.418 64.592 62.300 -0.210 0.000 1.027 238 V CB -0.732 30.937 31.823 -0.256 0.000 0.646 238 V HN 0.598 nan 8.190 nan 0.000 0.447 239 T N -2.415 111.833 114.554 -0.510 0.000 3.107 239 T HA 0.082 4.432 4.350 -0.000 0.000 0.249 239 T C 0.900 175.388 174.700 -0.354 0.000 1.096 239 T CA -0.295 61.384 62.100 -0.702 0.000 1.012 239 T CB -0.260 68.030 68.868 -0.964 0.000 0.977 239 T HN 0.344 nan 8.240 nan 0.000 0.527 240 R N 1.040 121.389 120.500 -0.251 0.000 2.537 240 R HA 0.122 4.462 4.340 -0.000 0.000 0.281 240 R C 1.210 177.450 176.300 -0.101 0.000 0.988 240 R CA -0.132 55.870 56.100 -0.164 0.000 1.077 240 R CB 0.118 30.328 30.300 -0.151 0.000 0.932 240 R HN 0.337 nan 8.270 nan 0.000 0.409 241 L N 3.423 124.608 121.223 -0.062 0.000 2.043 241 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 241 L C 1.786 178.659 176.870 0.005 0.000 1.075 241 L CA 1.569 56.400 54.840 -0.015 0.000 0.752 241 L CB -0.255 41.801 42.059 -0.005 0.000 0.891 241 L HN 0.714 nan 8.230 nan 0.000 0.432 242 E N -0.065 120.132 120.200 -0.005 0.000 2.267 242 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 242 E C 1.244 177.859 176.600 0.026 0.000 0.998 242 E CA 0.697 57.104 56.400 0.013 0.000 0.830 242 E CB -0.137 29.566 29.700 0.006 0.000 0.751 242 E HN 0.406 nan 8.360 nan 0.000 0.491 243 N N 0.250 118.956 118.700 0.011 0.000 2.268 243 N HA 0.017 4.757 4.740 -0.000 0.000 0.204 243 N C -0.288 175.260 175.510 0.064 0.000 1.124 243 N CA 0.400 53.466 53.050 0.027 0.000 0.838 243 N CB 0.619 39.104 38.487 -0.002 0.000 0.994 243 N HN 0.180 nan 8.380 nan 0.000 0.489 244 T N -3.323 111.287 114.554 0.093 0.000 2.916 244 T HA 0.640 4.990 4.350 -0.000 0.000 0.292 244 T C -0.529 174.296 174.700 0.209 0.000 1.064 244 T CA -0.856 61.354 62.100 0.184 0.000 1.011 244 T CB 2.453 71.447 68.868 0.210 0.000 1.152 244 T HN -0.208 nan 8.240 nan 0.000 0.510 245 V N 0.534 120.631 119.914 0.304 0.000 2.760 245 V HA 0.760 4.879 4.120 -0.000 0.000 0.309 245 V C -1.018 175.295 176.094 0.365 0.000 1.077 245 V CA -1.036 61.443 62.300 0.298 0.000 0.910 245 V CB 1.997 34.016 31.823 0.326 0.000 1.008 245 V HN 1.138 nan 8.190 nan 0.000 0.424 246 R N 6.292 126.938 120.500 0.244 0.000 2.445 246 R HA 0.435 4.775 4.340 -0.000 0.000 0.308 246 R C -1.506 174.896 176.300 0.170 0.000 0.961 246 R CA -0.635 55.591 56.100 0.209 0.000 0.862 246 R CB 1.271 31.627 30.300 0.093 0.000 1.144 246 R HN 0.827 nan 8.270 nan 0.000 0.447 247 W N 6.408 127.677 121.300 -0.051 0.000 2.587 247 W HA 0.376 5.036 4.660 -0.000 0.000 0.324 247 W C -1.115 175.220 176.519 -0.306 0.000 1.040 247 W CA -1.081 56.057 57.345 -0.344 0.000 1.222 247 W CB 1.489 30.608 29.460 -0.567 0.000 1.381 247 W HN 0.525 nan 8.180 nan 0.000 0.483 248 R N 5.115 125.145 120.500 -0.782 0.000 2.229 248 R HA 0.222 4.562 4.340 -0.000 0.000 0.328 248 R C -1.083 174.867 176.300 -0.584 0.000 1.009 248 R CA -0.363 55.444 56.100 -0.489 0.000 0.864 248 R CB 0.626 30.704 30.300 -0.369 0.000 1.085 248 R HN 0.437 nan 8.270 nan 0.000 0.453 249 W N 2.935 124.182 121.300 -0.088 0.000 2.261 249 W HA 0.242 4.902 4.660 -0.000 0.000 0.323 249 W C 0.170 176.701 176.519 0.020 0.000 1.243 249 W CA -0.154 57.265 57.345 0.123 0.000 1.210 249 W CB 0.957 30.531 29.460 0.190 0.000 1.149 249 W HN 0.434 nan 8.180 nan 0.000 0.562 250 E N 1.385 121.788 120.200 0.338 0.000 2.256 250 E HA 0.567 4.917 4.350 -0.000 0.000 0.267 250 E C -0.525 176.231 176.600 0.260 0.000 0.892 250 E CA -1.114 55.412 56.400 0.210 0.000 0.775 250 E CB 1.725 31.497 29.700 0.120 0.000 1.207 250 E HN 0.481 nan 8.360 nan 0.000 0.420 251 A N 1.160 124.076 122.820 0.160 0.000 2.565 251 A HA 0.374 4.693 4.320 -0.000 0.000 0.237 251 A C 1.228 178.898 177.584 0.144 0.000 1.053 251 A CA 1.084 53.199 52.037 0.129 0.000 0.755 251 A CB -0.551 18.489 19.000 0.066 0.000 0.980 251 A HN 0.900 nan 8.150 nan 0.000 0.506 252 G N 1.753 110.634 108.800 0.136 0.000 2.199 252 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.254 252 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.254 252 G C -0.024 174.998 174.900 0.202 0.000 0.982 252 G CA 0.370 45.542 45.100 0.119 0.000 0.632 252 G HN 0.859 nan 8.290 nan 0.000 0.529 253 D N 0.254 120.861 120.400 0.344 0.000 2.382 253 D HA 0.510 5.150 4.640 -0.000 0.000 0.245 253 D C 0.322 176.919 176.300 0.495 0.000 1.120 253 D CA 0.243 54.520 54.000 0.462 0.000 0.890 253 D CB 1.778 43.007 40.800 0.715 0.000 1.201 253 D HN 0.211 nan 8.370 nan 0.000 0.433 254 V N 1.340 121.488 119.914 0.391 0.000 2.588 254 V HA 0.682 4.802 4.120 -0.000 0.000 0.304 254 V C -0.065 176.214 176.094 0.308 0.000 1.042 254 V CA -0.884 61.636 62.300 0.367 0.000 0.877 254 V CB 1.710 33.637 31.823 0.173 0.000 0.996 254 V HN 0.668 nan 8.190 nan 0.000 0.425 255 A N 5.979 129.016 122.820 0.363 0.000 2.337 255 A HA 0.953 5.273 4.320 -0.000 0.000 0.329 255 A C -0.837 176.829 177.584 0.136 0.000 1.146 255 A CA -0.574 51.489 52.037 0.044 0.000 0.800 255 A CB 0.947 19.988 19.000 0.068 0.000 1.220 255 A HN 0.763 nan 8.150 nan 0.000 0.472 256 I N 1.494 122.016 120.570 -0.080 0.000 2.466 256 I HA 0.518 4.688 4.170 -0.000 0.000 0.289 256 I C -0.935 175.132 176.117 -0.083 0.000 1.026 256 I CA -0.360 60.912 61.300 -0.047 0.000 1.078 256 I CB 1.644 39.666 38.000 0.036 0.000 1.249 256 I HN 0.945 nan 8.210 nan 0.000 0.429 257 W N 4.440 125.641 121.300 -0.165 0.000 2.950 257 W HA 0.581 5.240 4.660 -0.000 0.000 0.340 257 W C -1.060 175.449 176.519 -0.018 0.000 1.139 257 W CA -0.926 56.311 57.345 -0.179 0.000 1.188 257 W CB 0.653 30.016 29.460 -0.163 0.000 1.426 257 W HN 0.284 nan 8.180 nan 0.000 0.531 258 D N 2.167 122.704 120.400 0.228 0.000 2.441 258 D HA 0.037 4.677 4.640 -0.000 0.000 0.221 258 D C 0.543 177.041 176.300 0.330 0.000 1.156 258 D CA 0.027 54.138 54.000 0.184 0.000 0.896 258 D CB 0.460 41.368 40.800 0.181 0.000 1.028 258 D HN 0.616 nan 8.370 nan 0.000 0.509 259 N N 2.927 121.807 118.700 0.300 0.000 2.520 259 N HA -0.085 4.655 4.740 -0.000 0.000 0.185 259 N C 1.231 176.957 175.510 0.360 0.000 1.068 259 N CA 0.772 54.082 53.050 0.434 0.000 0.911 259 N CB 0.193 38.898 38.487 0.363 0.000 0.961 259 N HN 0.346 nan 8.380 nan 0.000 0.446 260 R N -1.035 119.613 120.500 0.245 0.000 2.275 260 R HA 0.198 4.538 4.340 -0.000 0.000 0.199 260 R C 0.475 176.902 176.300 0.211 0.000 0.989 260 R CA 0.924 57.132 56.100 0.180 0.000 1.016 260 R CB 0.358 30.610 30.300 -0.080 0.000 0.918 260 R HN 0.130 nan 8.270 nan 0.000 0.473 261 A N 0.901 123.873 122.820 0.253 0.000 2.569 261 A HA 0.164 4.483 4.320 -0.000 0.000 0.284 261 A C 0.000 177.714 177.584 0.217 0.000 0.948 261 A CA -0.370 51.797 52.037 0.216 0.000 1.007 261 A CB 0.443 19.572 19.000 0.216 0.000 1.232 261 A HN 0.187 nan 8.150 nan 0.000 0.530 262 T N -3.192 111.528 114.554 0.276 0.000 2.865 262 T HA 0.738 5.088 4.350 -0.000 0.000 0.294 262 T C -0.757 174.120 174.700 0.295 0.000 1.119 262 T CA -0.622 61.663 62.100 0.308 0.000 1.007 262 T CB 1.686 70.815 68.868 0.435 0.000 1.225 262 T HN 0.206 nan 8.240 nan 0.000 0.515 263 Q N 0.200 120.174 119.800 0.291 0.000 2.445 263 Q HA 0.565 4.904 4.340 -0.000 0.000 0.281 263 Q C -0.845 175.340 176.000 0.309 0.000 1.101 263 Q CA -1.116 54.845 55.803 0.263 0.000 0.833 263 Q CB 2.002 30.909 28.738 0.281 0.000 1.416 263 Q HN 0.923 nan 8.270 nan 0.000 0.451 264 H N -1.154 117.823 119.070 -0.155 0.000 2.960 264 H HA 0.541 5.097 4.556 -0.000 0.000 0.338 264 H C -1.874 173.075 175.328 -0.633 0.000 1.261 264 H CA -0.790 54.927 56.048 -0.550 0.000 1.136 264 H CB 1.468 30.462 29.762 -1.280 0.000 1.875 264 H HN 0.714 nan 8.280 nan 0.000 0.550 265 Y N 0.609 120.355 120.300 -0.923 0.000 2.348 265 Y HA 0.543 5.093 4.550 -0.000 0.000 0.321 265 Y C -1.677 173.894 175.900 -0.547 0.000 1.163 265 Y CA -0.543 57.015 58.100 -0.903 0.000 1.070 265 Y CB 1.517 38.940 38.460 -1.727 0.000 1.250 265 Y HN 1.034 nan 8.280 nan 0.000 0.425 266 A N 5.651 128.289 122.820 -0.302 0.000 2.269 266 A HA 0.632 4.952 4.320 -0.000 0.000 0.302 266 A C -0.971 176.599 177.584 -0.022 0.000 1.266 266 A CA -0.579 51.403 52.037 -0.092 0.000 0.894 266 A CB 0.142 19.111 19.000 -0.050 0.000 1.147 266 A HN 0.572 nan 8.150 nan 0.000 0.537 267 V N 3.099 123.115 119.914 0.170 0.000 2.521 267 V HA 0.053 4.173 4.120 -0.000 0.000 0.286 267 V C 0.386 176.611 176.094 0.219 0.000 1.034 267 V CA 0.143 62.587 62.300 0.239 0.000 1.045 267 V CB 1.043 32.983 31.823 0.195 0.000 0.974 267 V HN 0.887 nan 8.190 nan 0.000 0.480 268 D N 4.114 124.579 120.400 0.108 0.000 2.638 268 D HA 0.162 4.802 4.640 -0.000 0.000 0.245 268 D C 0.334 176.586 176.300 -0.081 0.000 1.176 268 D CA -0.470 53.511 54.000 -0.031 0.000 0.996 268 D CB 0.272 40.989 40.800 -0.138 0.000 1.012 268 D HN 0.720 nan 8.370 nan 0.000 0.515 269 D N 0.316 120.745 120.400 0.049 0.000 2.563 269 D HA -0.026 4.613 4.640 -0.000 0.000 0.237 269 D C 0.417 176.763 176.300 0.076 0.000 1.282 269 D CA -0.324 53.699 54.000 0.038 0.000 0.816 269 D CB -1.047 39.806 40.800 0.087 0.000 1.066 269 D HN 0.518 nan 8.370 nan 0.000 0.501 270 Y N -2.023 118.280 120.300 0.006 0.000 2.531 270 Y HA 0.554 5.104 4.550 -0.000 0.000 0.249 270 Y C 1.416 177.316 175.900 -0.001 0.000 1.168 270 Y CA -0.597 57.507 58.100 0.006 0.000 1.226 270 Y CB 0.279 38.745 38.460 0.011 0.000 1.177 270 Y HN 0.036 nan 8.280 nan 0.000 0.527 271 G N 2.015 110.681 108.800 -0.223 0.000 2.622 271 G HA2 -0.453 3.507 3.960 -0.000 0.000 0.307 271 G HA3 -0.453 3.507 3.960 -0.000 0.000 0.307 271 G C 0.996 175.829 174.900 -0.112 0.000 1.226 271 G CA 1.575 46.586 45.100 -0.148 0.000 0.997 271 G HN 0.853 nan 8.290 nan 0.000 0.551 272 T N -0.716 113.831 114.554 -0.012 0.000 3.122 272 T HA 0.394 4.744 4.350 -0.000 0.000 0.250 272 T C 0.924 175.677 174.700 0.088 0.000 1.067 272 T CA 1.074 63.189 62.100 0.025 0.000 0.966 272 T CB 0.073 68.947 68.868 0.010 0.000 1.002 272 T HN 0.727 nan 8.240 nan 0.000 0.542 273 Q N 2.798 122.687 119.800 0.148 0.000 2.286 273 Q HA 0.194 4.534 4.340 -0.000 0.000 0.290 273 Q C -2.475 173.626 176.000 0.168 0.000 1.049 273 Q CA -1.484 54.408 55.803 0.148 0.000 0.923 273 Q CB -0.001 28.829 28.738 0.154 0.000 1.183 273 Q HN 0.270 nan 8.270 nan 0.000 0.383 274 P HA 0.052 nan 4.420 nan 0.000 0.268 274 P C -0.957 176.335 177.300 -0.014 0.000 1.204 274 P CA 0.101 63.231 63.100 0.050 0.000 0.768 274 P CB 0.575 32.288 31.700 0.022 0.000 0.842 275 R N 3.379 123.854 120.500 -0.041 0.000 2.502 275 R HA 0.577 4.917 4.340 -0.000 0.000 0.298 275 R C -1.411 174.820 176.300 -0.115 0.000 1.018 275 R CA -0.471 55.527 56.100 -0.171 0.000 0.899 275 R CB 0.741 30.805 30.300 -0.393 0.000 1.181 275 R HN 0.441 nan 8.270 nan 0.000 0.444 276 I N 5.760 126.256 120.570 -0.124 0.000 2.499 276 I HA 0.388 4.558 4.170 -0.000 0.000 0.288 276 I C -0.478 175.558 176.117 -0.135 0.000 1.048 276 I CA -1.112 60.131 61.300 -0.095 0.000 1.062 276 I CB 2.092 40.061 38.000 -0.052 0.000 1.238 276 I HN 0.363 nan 8.210 nan 0.000 0.426 277 V N 2.860 122.694 119.914 -0.133 0.000 2.962 277 V HA 0.695 4.814 4.120 -0.000 0.000 0.313 277 V C -0.677 175.377 176.094 -0.066 0.000 1.099 277 V CA -0.860 61.344 62.300 -0.159 0.000 0.971 277 V CB 2.222 33.891 31.823 -0.258 0.000 1.028 277 V HN 0.725 nan 8.190 nan 0.000 0.430 278 R N 1.580 122.059 120.500 -0.037 0.000 2.534 278 R HA 0.715 5.055 4.340 -0.000 0.000 0.301 278 R C -0.792 175.528 176.300 0.032 0.000 0.961 278 R CA -0.730 55.371 56.100 0.003 0.000 0.871 278 R CB 2.577 32.878 30.300 0.002 0.000 1.170 278 R HN 0.903 nan 8.270 nan 0.000 0.446 279 R N 2.164 122.689 120.500 0.042 0.000 2.599 279 R HA 0.512 4.852 4.340 -0.000 0.000 0.295 279 R C -1.465 174.849 176.300 0.024 0.000 0.963 279 R CA -0.569 55.563 56.100 0.054 0.000 0.883 279 R CB 1.702 32.056 30.300 0.091 0.000 1.171 279 R HN 0.333 nan 8.270 nan 0.000 0.450 280 V N 3.184 123.096 119.914 -0.003 0.000 2.495 280 V HA 0.430 4.550 4.120 -0.000 0.000 0.298 280 V C -0.394 175.652 176.094 -0.080 0.000 1.031 280 V CA -0.667 61.616 62.300 -0.029 0.000 0.871 280 V CB 2.064 33.870 31.823 -0.029 0.000 0.988 280 V HN 0.848 nan 8.190 nan 0.000 0.432 281 T N 6.229 120.742 114.554 -0.068 0.000 2.824 281 T HA 0.666 5.016 4.350 -0.000 0.000 0.280 281 T C -0.376 174.267 174.700 -0.096 0.000 0.995 281 T CA -0.304 61.740 62.100 -0.092 0.000 1.009 281 T CB 0.930 69.778 68.868 -0.033 0.000 0.955 281 T HN 0.360 nan 8.240 nan 0.000 0.452 282 L N 2.366 123.515 121.223 -0.125 0.000 2.317 282 L HA 0.677 5.017 4.340 -0.000 0.000 0.281 282 L C 0.757 177.568 176.870 -0.098 0.000 1.024 282 L CA -1.294 53.476 54.840 -0.116 0.000 0.810 282 L CB 1.187 43.160 42.059 -0.144 0.000 1.240 282 L HN 0.669 nan 8.230 nan 0.000 0.427 283 A N 1.997 124.764 122.820 -0.089 0.000 2.498 283 A HA 0.541 4.861 4.320 -0.000 0.000 0.239 283 A C 0.494 178.013 177.584 -0.108 0.000 1.068 283 A CA 0.493 52.478 52.037 -0.087 0.000 0.766 283 A CB 0.167 19.121 19.000 -0.076 0.000 1.003 283 A HN 0.851 nan 8.150 nan 0.000 0.497 284 G N 0.916 109.638 108.800 -0.131 0.000 3.016 284 G HA2 0.606 4.566 3.960 -0.000 0.000 0.270 284 G HA3 0.606 4.566 3.960 -0.000 0.000 0.270 284 G C -0.861 173.920 174.900 -0.198 0.000 1.352 284 G CA -0.619 44.371 45.100 -0.184 0.000 1.060 284 G HN 0.706 nan 8.290 nan 0.000 0.538 285 E N -1.096 118.960 120.200 -0.241 0.000 2.232 285 E HA 0.484 4.834 4.350 -0.000 0.000 0.265 285 E C -0.253 176.209 176.600 -0.230 0.000 1.001 285 E CA -0.739 55.545 56.400 -0.193 0.000 0.870 285 E CB 1.761 31.361 29.700 -0.167 0.000 1.175 285 E HN 0.204 nan 8.360 nan 0.000 0.407 286 V N 3.116 122.948 119.914 -0.137 0.000 2.540 286 V HA 0.094 4.214 4.120 -0.000 0.000 0.297 286 V C -2.036 174.000 176.094 -0.097 0.000 1.024 286 V CA -1.119 61.127 62.300 -0.090 0.000 1.105 286 V CB -0.071 31.741 31.823 -0.019 0.000 0.938 286 V HN 0.564 nan 8.190 nan 0.000 0.482 287 P HA 0.168 nan 4.420 nan 0.000 0.268 287 P C -0.743 176.564 177.300 0.012 0.000 1.205 287 P CA 0.037 63.096 63.100 -0.069 0.000 0.771 287 P CB 0.516 32.209 31.700 -0.012 0.000 0.858 288 V N 3.033 122.949 119.914 0.004 0.000 2.459 288 V HA 0.597 4.717 4.120 -0.000 0.000 0.295 288 V C 0.960 177.093 176.094 0.064 0.000 1.029 288 V CA -0.485 61.855 62.300 0.067 0.000 0.874 288 V CB 1.405 33.255 31.823 0.044 0.000 0.985 288 V HN 0.717 nan 8.190 nan 0.000 0.438 289 G N 2.187 111.089 108.800 0.170 0.000 2.588 289 G HA2 0.388 4.348 3.960 -0.000 0.000 0.281 289 G HA3 0.388 4.348 3.960 -0.000 0.000 0.281 289 G C 0.972 175.941 174.900 0.115 0.000 1.236 289 G CA -0.331 44.873 45.100 0.172 0.000 0.969 289 G HN 0.506 nan 8.290 nan 0.000 0.504 290 V N 0.738 120.701 119.914 0.083 0.000 2.626 290 V HA -0.089 4.031 4.120 -0.000 0.000 0.252 290 V C 2.142 178.223 176.094 -0.021 0.000 1.067 290 V CA 2.245 64.557 62.300 0.020 0.000 1.081 290 V CB -0.416 31.428 31.823 0.034 0.000 0.686 290 V HN 0.853 nan 8.190 nan 0.000 0.468 291 D N -0.781 119.558 120.400 -0.102 0.000 2.349 291 D HA 0.216 4.856 4.640 -0.000 0.000 0.214 291 D C 1.510 177.690 176.300 -0.199 0.000 1.063 291 D CA 0.834 54.700 54.000 -0.225 0.000 0.847 291 D CB 0.478 41.008 40.800 -0.450 0.000 0.933 291 D HN 0.404 nan 8.370 nan 0.000 0.513 292 G N 0.183 108.948 108.800 -0.059 0.000 2.176 292 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.232 292 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.232 292 G C 0.227 175.227 174.900 0.166 0.000 0.986 292 G CA 0.042 45.163 45.100 0.036 0.000 0.643 292 G HN 0.612 nan 8.290 nan 0.000 0.522 293 Y N -0.253 120.150 120.300 0.171 0.000 2.314 293 Y HA 0.753 5.303 4.550 -0.000 0.000 0.334 293 Y C 0.709 176.773 175.900 0.274 0.000 1.266 293 Y CA -1.527 56.710 58.100 0.229 0.000 1.391 293 Y CB 0.723 39.347 38.460 0.274 0.000 1.306 293 Y HN 0.060 nan 8.280 nan 0.000 0.558 294 L N 2.166 123.646 121.223 0.428 0.000 2.331 294 L HA 0.375 4.715 4.340 -0.000 0.000 0.275 294 L C 0.012 177.084 176.870 0.337 0.000 1.022 294 L CA -1.012 53.999 54.840 0.285 0.000 0.812 294 L CB 1.870 44.028 42.059 0.165 0.000 1.257 294 L HN 0.759 nan 8.230 nan 0.000 0.435 295 S N 1.646 117.496 115.700 0.249 0.000 2.580 295 S HA 0.337 4.806 4.470 -0.000 0.000 0.266 295 S C -0.153 174.519 174.600 0.119 0.000 1.354 295 S CA -0.423 57.910 58.200 0.222 0.000 1.008 295 S CB 0.436 63.699 63.200 0.106 0.000 0.898 295 S HN 0.683 nan 8.310 nan 0.000 0.555 296 R N -0.277 120.260 120.500 0.061 0.000 2.535 296 R HA 0.372 4.712 4.340 -0.000 0.000 0.274 296 R C -1.545 174.755 176.300 -0.000 0.000 1.090 296 R CA -0.632 55.481 56.100 0.022 0.000 0.930 296 R CB 0.419 30.729 30.300 0.017 0.000 1.223 296 R HN 0.426 nan 8.270 nan 0.000 0.441 297 T N 2.529 117.096 114.554 0.021 0.000 2.888 297 T HA 0.073 4.423 4.350 -0.000 0.000 0.301 297 T C 1.161 175.889 174.700 0.047 0.000 1.001 297 T CA 0.630 62.767 62.100 0.061 0.000 1.147 297 T CB 1.044 69.985 68.868 0.121 0.000 0.931 297 T HN 0.730 nan 8.240 nan 0.000 0.541 298 T N 1.378 115.963 114.554 0.052 0.000 3.010 298 T HA 0.350 4.700 4.350 -0.000 0.000 0.257 298 T C 0.768 175.481 174.700 0.022 0.000 1.020 298 T CA -0.361 61.757 62.100 0.029 0.000 0.938 298 T CB 0.638 69.522 68.868 0.027 0.000 1.049 298 T HN 0.310 nan 8.240 nan 0.000 0.522 299 R N 0.000 120.518 120.500 0.031 0.000 2.786 299 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 299 R CA 0.000 56.094 56.100 -0.009 0.000 0.921 299 R CB 0.000 30.301 30.300 0.002 0.000 0.687 299 R HN 0.000 nan 8.270 nan 0.000 0.535