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 2vqy_1_A DATA FIRST_RESID 21 DATA SEQUENCE DSVTLRLMTE HDLAMLYEWL NRSHIVEWWG GXXARPTLAD VQEQYLPSVL DATA SEQUENCE AQESVTPYIA MLNGEPIGYA QSYVALGSGD GWWEEETDPG VRGIDQLLAN DATA SEQUENCE ASQLGKGLGT KLVRALVELL FNDPEVTKIQ TDPSPSNLRA IRCYEKAGFE DATA SEQUENCE RQGTVTTPDG PAVYMVQTRQ AFERTRSDA 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 21 D HA 0.000 nan 4.640 nan 0.000 0.175 21 D C 0.000 176.299 176.300 -0.002 0.000 2.045 21 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 21 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 22 S N 0.216 115.916 115.700 0.001 0.000 2.537 22 S HA 0.552 5.013 4.470 -0.016 0.000 0.275 22 S C -0.371 174.230 174.600 0.002 0.000 1.272 22 S CA -0.411 57.791 58.200 0.002 0.000 1.050 22 S CB 0.547 63.750 63.200 0.005 0.000 0.961 22 S HN 0.211 nan 8.310 nan 0.000 0.496 23 V N 5.615 125.529 119.914 -0.000 0.000 2.432 23 V HA 0.483 4.594 4.120 -0.016 0.000 0.275 23 V C 0.689 176.781 176.094 -0.002 0.000 1.043 23 V CA -0.454 61.845 62.300 -0.002 0.000 0.925 23 V CB 1.052 32.869 31.823 -0.009 0.000 0.985 23 V HN 1.045 nan 8.190 nan 0.000 0.466 24 T N 3.350 117.906 114.554 0.003 0.000 2.926 24 T HA 0.845 5.185 4.350 -0.016 0.000 0.289 24 T C -0.818 173.882 174.700 -0.001 0.000 1.054 24 T CA -0.881 61.219 62.100 -0.001 0.000 1.015 24 T CB 1.743 70.618 68.868 0.011 0.000 1.167 24 T HN 0.287 nan 8.240 nan 0.000 0.526 25 L N 1.125 122.339 121.223 -0.015 0.000 2.365 25 L HA 0.727 5.058 4.340 -0.016 0.000 0.273 25 L C 0.083 176.990 176.870 0.063 0.000 1.000 25 L CA -1.156 53.681 54.840 -0.003 0.000 0.819 25 L CB 2.056 44.020 42.059 -0.158 0.000 1.284 25 L HN 0.839 nan 8.230 nan 0.000 0.418 26 R N 2.431 123.010 120.500 0.133 0.000 2.807 26 R HA 0.713 5.044 4.340 -0.016 0.000 0.276 26 R C -1.144 175.289 176.300 0.220 0.000 0.979 26 R CA -1.011 55.179 56.100 0.151 0.000 0.928 26 R CB 1.358 31.721 30.300 0.106 0.000 1.191 26 R HN 0.394 nan 8.270 nan 0.000 0.471 27 L N 2.355 123.683 121.223 0.175 0.000 2.514 27 L HA 0.078 4.409 4.340 -0.016 0.000 0.280 27 L C 0.832 177.743 176.870 0.069 0.000 1.223 27 L CA 0.215 55.106 54.840 0.084 0.000 0.864 27 L CB 0.290 42.369 42.059 0.034 0.000 1.118 27 L HN 0.592 nan 8.230 nan 0.000 0.494 28 M N 2.893 122.511 119.600 0.031 0.000 2.242 28 M HA 0.217 4.688 4.480 -0.016 0.000 0.344 28 M C 0.252 176.579 176.300 0.046 0.000 1.140 28 M CA -0.092 55.249 55.300 0.069 0.000 1.160 28 M CB 1.059 33.730 32.600 0.120 0.000 1.491 28 M HN 0.795 nan 8.290 nan 0.000 0.459 29 T N -0.163 114.424 114.554 0.055 0.000 2.927 29 T HA 0.353 4.693 4.350 -0.016 0.000 0.286 29 T C 0.732 175.419 174.700 -0.023 0.000 1.040 29 T CA -0.464 61.656 62.100 0.034 0.000 1.010 29 T CB 1.160 70.097 68.868 0.114 0.000 1.177 29 T HN 0.811 nan 8.240 nan 0.000 0.546 30 E N -0.151 119.976 120.200 -0.121 0.000 2.209 30 E HA -0.255 4.086 4.350 -0.016 0.000 0.196 30 E C 1.346 177.813 176.600 -0.223 0.000 0.993 30 E CA 1.290 57.577 56.400 -0.190 0.000 0.819 30 E CB -0.562 28.988 29.700 -0.251 0.000 0.745 30 E HN 0.707 nan 8.360 nan 0.000 0.477 31 H N 0.929 119.985 119.070 -0.024 0.000 2.521 31 H HA -0.029 4.517 4.556 -0.016 0.000 0.286 31 H C 0.787 176.078 175.328 -0.062 0.000 1.034 31 H CA 1.311 57.338 56.048 -0.036 0.000 1.278 31 H CB 0.082 29.829 29.762 -0.025 0.000 1.386 31 H HN 0.343 nan 8.280 nan 0.000 0.567 32 D N 0.230 120.637 120.400 0.012 0.000 2.350 32 D HA 0.027 4.658 4.640 -0.016 0.000 0.213 32 D C 2.136 178.340 176.300 -0.160 0.000 1.031 32 D CA -0.038 53.914 54.000 -0.081 0.000 0.861 32 D CB 0.423 41.188 40.800 -0.057 0.000 0.926 32 D HN 0.327 nan 8.370 nan 0.000 0.520 33 L N 0.835 121.991 121.223 -0.111 0.000 2.093 33 L HA -0.093 4.237 4.340 -0.016 0.000 0.208 33 L C 2.566 179.361 176.870 -0.126 0.000 1.085 33 L CA 0.960 55.728 54.840 -0.121 0.000 0.755 33 L CB -0.345 41.669 42.059 -0.075 0.000 0.904 33 L HN -0.027 nan 8.230 nan 0.000 0.435 34 A N -0.173 122.587 122.820 -0.100 0.000 1.902 34 A HA -0.267 4.044 4.320 -0.016 0.000 0.217 34 A C 2.351 179.876 177.584 -0.099 0.000 1.181 34 A CA 1.898 53.908 52.037 -0.045 0.000 0.623 34 A CB -0.513 18.467 19.000 -0.034 0.000 0.818 34 A HN 0.419 nan 8.150 nan 0.000 0.443 35 M N -1.005 118.434 119.600 -0.268 0.000 2.117 35 M HA -0.132 4.339 4.480 -0.016 0.000 0.262 35 M C 2.044 177.816 176.300 -0.879 0.000 1.065 35 M CA 1.956 56.922 55.300 -0.556 0.000 1.114 35 M CB -0.190 32.023 32.600 -0.644 0.000 1.361 35 M HN 0.388 nan 8.290 nan 0.000 0.408 36 L N 0.079 120.879 121.223 -0.704 0.000 2.046 36 L HA -0.211 4.120 4.340 -0.016 0.000 0.208 36 L C 2.271 178.918 176.870 -0.373 0.000 1.077 36 L CA 1.947 56.421 54.840 -0.609 0.000 0.747 36 L CB -1.284 40.456 42.059 -0.531 0.000 0.896 36 L HN 0.515 nan 8.230 nan 0.000 0.432 37 Y N 0.755 120.841 120.300 -0.357 0.000 2.081 37 Y HA -0.317 4.224 4.550 -0.015 0.000 0.280 37 Y C 2.580 178.385 175.900 -0.159 0.000 1.163 37 Y CA 2.338 60.300 58.100 -0.231 0.000 1.135 37 Y CB -0.624 37.736 38.460 -0.166 0.000 0.970 37 Y HN 0.503 nan 8.280 nan 0.000 0.498 38 E N -0.549 119.389 120.200 -0.436 0.000 2.049 38 E HA -0.268 4.073 4.350 -0.016 0.000 0.198 38 E C 1.970 178.480 176.600 -0.151 0.000 1.007 38 E CA 1.945 58.114 56.400 -0.384 0.000 0.809 38 E CB -0.544 29.052 29.700 -0.174 0.000 0.749 38 E HN 0.590 nan 8.360 nan 0.000 0.450 39 W N 0.772 121.912 121.300 -0.267 0.000 2.335 39 W HA -0.132 4.517 4.660 -0.019 0.000 0.311 39 W C 2.242 178.559 176.519 -0.337 0.000 1.213 39 W CA 0.635 57.824 57.345 -0.261 0.000 1.274 39 W CB -1.087 28.225 29.460 -0.248 0.000 1.148 39 W HN 0.189 nan 8.180 nan 0.000 0.498 40 L N 0.568 121.702 121.223 -0.148 0.000 2.450 40 L HA -0.146 4.185 4.340 -0.016 0.000 0.224 40 L C 1.354 178.125 176.870 -0.166 0.000 1.149 40 L CA 0.882 55.583 54.840 -0.233 0.000 0.816 40 L CB -0.659 41.235 42.059 -0.274 0.000 0.932 40 L HN 0.039 nan 8.230 nan 0.000 0.449 41 N N -0.067 118.510 118.700 -0.205 0.000 2.203 41 N HA 0.101 4.832 4.740 -0.016 0.000 0.207 41 N C 0.116 175.547 175.510 -0.132 0.000 1.130 41 N CA 0.009 52.953 53.050 -0.177 0.000 0.861 41 N CB 0.583 38.901 38.487 -0.281 0.000 1.005 41 N HN 0.299 nan 8.380 nan 0.000 0.507 42 R N 0.742 121.160 120.500 -0.136 0.000 2.441 42 R HA 0.087 4.418 4.340 -0.016 0.000 0.284 42 R C 1.578 177.806 176.300 -0.120 0.000 1.070 42 R CA -0.064 55.975 56.100 -0.100 0.000 1.047 42 R CB 1.018 31.268 30.300 -0.084 0.000 1.016 42 R HN 0.050 nan 8.270 nan 0.000 0.477 43 S N 2.553 118.243 115.700 -0.016 0.000 2.382 43 S HA -0.208 4.252 4.470 -0.016 0.000 0.228 43 S C 1.861 176.466 174.600 0.009 0.000 1.027 43 S CA 1.517 59.714 58.200 -0.006 0.000 0.991 43 S CB -0.336 62.876 63.200 0.020 0.000 0.823 43 S HN 0.861 nan 8.310 nan 0.000 0.469 44 H N 0.748 119.829 119.070 0.018 0.000 2.521 44 H HA 0.124 4.670 4.556 -0.016 0.000 0.286 44 H C 1.902 177.316 175.328 0.142 0.000 1.034 44 H CA 1.274 57.365 56.048 0.073 0.000 1.278 44 H CB -0.421 29.376 29.762 0.058 0.000 1.386 44 H HN 0.524 nan 8.280 nan 0.000 0.567 45 I N 0.487 120.813 120.570 -0.408 0.000 2.556 45 I HA -0.143 4.018 4.170 -0.016 0.000 0.251 45 I C 2.595 178.731 176.117 0.031 0.000 1.105 45 I CA 0.365 61.543 61.300 -0.203 0.000 1.436 45 I CB -0.036 37.725 38.000 -0.398 0.000 1.139 45 I HN -0.003 nan 8.210 nan 0.000 0.438 46 V N 1.304 121.197 119.914 -0.036 0.000 2.380 46 V HA -0.356 3.755 4.120 -0.016 0.000 0.251 46 V C 2.490 178.573 176.094 -0.018 0.000 1.063 46 V CA 2.310 64.617 62.300 0.012 0.000 1.055 46 V CB -0.751 31.057 31.823 -0.025 0.000 0.657 46 V HN 0.515 nan 8.190 nan 0.000 0.455 47 E N -1.230 118.897 120.200 -0.121 0.000 2.097 47 E HA -0.270 4.070 4.350 -0.016 0.000 0.196 47 E C 1.827 178.119 176.600 -0.513 0.000 1.000 47 E CA 2.247 58.404 56.400 -0.406 0.000 0.804 47 E CB -0.122 29.237 29.700 -0.568 0.000 0.740 47 E HN 0.807 nan 8.360 nan 0.000 0.454 48 W N -1.310 120.070 121.300 0.133 0.000 2.975 48 W HA 0.248 4.918 4.660 0.017 0.000 0.316 48 W C 0.305 176.952 176.519 0.214 0.000 1.131 48 W CA -0.961 56.479 57.345 0.159 0.000 1.624 48 W CB 0.606 30.168 29.460 0.170 0.000 1.038 48 W HN 0.032 nan 8.180 nan 0.000 0.571 49 W N 1.032 122.453 121.300 0.203 0.000 2.715 49 W HA 0.454 5.100 4.660 -0.024 0.000 0.331 49 W C 0.446 177.031 176.519 0.110 0.000 1.031 49 W CA -0.013 57.433 57.345 0.170 0.000 1.237 49 W CB 1.534 31.081 29.460 0.145 0.000 1.378 49 W HN 0.135 nan 8.180 nan 0.000 0.454 50 G N 2.681 111.592 108.800 0.185 0.000 2.491 50 G HA2 0.197 4.148 3.960 -0.016 0.000 0.203 50 G HA3 0.197 4.148 3.960 -0.016 0.000 0.203 50 G C 0.458 175.422 174.900 0.107 0.000 1.052 50 G CA 0.357 45.588 45.100 0.217 0.000 0.675 50 G HN 1.783 nan 8.290 nan 0.000 0.504 55 R N 0.449 121.001 120.500 0.087 0.000 2.939 55 R HA -0.142 4.189 4.340 -0.016 0.000 0.255 55 R C -2.319 174.041 176.300 0.100 0.000 0.882 55 R CA 0.972 57.110 56.100 0.064 0.000 0.658 55 R CB -1.252 29.071 30.300 0.039 0.000 1.447 55 R HN 0.630 nan 8.270 nan 0.000 0.506 56 P HA 0.018 nan 4.420 nan 0.000 0.275 56 P C 0.387 177.825 177.300 0.231 0.000 1.228 56 P CA -0.125 63.075 63.100 0.166 0.000 0.786 56 P CB 0.833 32.651 31.700 0.195 0.000 0.927 57 T N -0.186 114.462 114.554 0.156 0.000 2.754 57 T HA 0.063 4.403 4.350 -0.016 0.000 0.286 57 T C 1.292 175.930 174.700 -0.103 0.000 0.997 57 T CA -0.635 61.525 62.100 0.100 0.000 0.982 57 T CB 0.211 69.083 68.868 0.006 0.000 1.027 57 T HN 0.207 nan 8.240 nan 0.000 0.529 58 L N 1.308 122.172 121.223 -0.598 0.000 2.046 58 L HA 0.098 4.429 4.340 -0.016 0.000 0.208 58 L C 2.771 179.449 176.870 -0.320 0.000 1.077 58 L CA 2.376 56.693 54.840 -0.872 0.000 0.747 58 L CB -1.603 39.874 42.059 -0.970 0.000 0.896 58 L HN 0.921 nan 8.230 nan 0.000 0.432 59 A N -0.803 121.896 122.820 -0.202 0.000 1.902 59 A HA -0.233 4.078 4.320 -0.016 0.000 0.217 59 A C 1.997 179.557 177.584 -0.040 0.000 1.181 59 A CA 1.849 53.826 52.037 -0.101 0.000 0.623 59 A CB -0.898 18.059 19.000 -0.072 0.000 0.818 59 A HN 0.536 nan 8.150 nan 0.000 0.443 60 D N -0.185 120.209 120.400 -0.009 0.000 2.106 60 D HA -0.142 4.489 4.640 -0.016 0.000 0.191 60 D C 2.072 178.441 176.300 0.115 0.000 0.997 60 D CA 1.748 55.782 54.000 0.057 0.000 0.834 60 D CB -0.564 40.291 40.800 0.092 0.000 0.956 60 D HN 0.215 nan 8.370 nan 0.000 0.448 61 V N 0.649 120.632 119.914 0.115 0.000 2.358 61 V HA -0.235 3.875 4.120 -0.016 0.000 0.246 61 V C 2.484 178.662 176.094 0.140 0.000 1.047 61 V CA 1.565 63.975 62.300 0.183 0.000 1.035 61 V CB -0.521 31.331 31.823 0.048 0.000 0.658 61 V HN 0.206 nan 8.190 nan 0.000 0.452 62 Q N -0.314 119.498 119.800 0.021 0.000 2.124 62 Q HA -0.242 4.089 4.340 -0.016 0.000 0.202 62 Q C 2.268 178.280 176.000 0.019 0.000 0.977 62 Q CA 1.876 57.677 55.803 -0.003 0.000 0.850 62 Q CB -0.130 28.574 28.738 -0.056 0.000 0.901 62 Q HN 0.700 nan 8.270 nan 0.000 0.429 63 E N 0.050 120.262 120.200 0.021 0.000 2.158 63 E HA -0.141 4.199 4.350 -0.016 0.000 0.191 63 E C 1.856 178.459 176.600 0.006 0.000 0.982 63 E CA 0.756 57.161 56.400 0.008 0.000 0.823 63 E CB 0.206 29.906 29.700 0.000 0.000 0.766 63 E HN 0.359 nan 8.360 nan 0.000 0.468 64 Q N -1.008 118.809 119.800 0.029 0.000 2.349 64 Q HA 0.030 4.361 4.340 -0.016 0.000 0.209 64 Q C 0.782 176.675 176.000 -0.178 0.000 0.920 64 Q CA 0.579 56.332 55.803 -0.083 0.000 0.901 64 Q CB 0.421 29.088 28.738 -0.119 0.000 1.021 64 Q HN 0.325 nan 8.270 nan 0.000 0.519 65 Y N -0.189 120.113 120.300 0.004 0.000 2.467 65 Y HA 0.167 4.706 4.550 -0.017 0.000 0.250 65 Y C 0.219 176.125 175.900 0.009 0.000 1.155 65 Y CA -0.794 57.316 58.100 0.016 0.000 1.249 65 Y CB 0.696 39.142 38.460 -0.024 0.000 1.146 65 Y HN 0.066 nan 8.280 nan 0.000 0.524 66 L N 3.118 124.402 121.223 0.100 0.000 2.601 66 L HA 0.001 4.332 4.340 -0.016 0.000 0.277 66 L C -1.678 175.212 176.870 0.034 0.000 1.219 66 L CA -1.275 53.590 54.840 0.042 0.000 0.915 66 L CB 0.689 42.751 42.059 0.006 0.000 1.160 66 L HN -0.056 nan 8.230 nan 0.000 0.494 67 P HA -0.191 nan 4.420 nan 0.000 0.216 67 P C 1.554 178.852 177.300 -0.004 0.000 1.150 67 P CA 1.887 64.995 63.100 0.013 0.000 0.843 67 P CB 0.106 31.805 31.700 -0.001 0.000 0.787 68 S N -1.555 114.139 115.700 -0.009 0.000 2.399 68 S HA -0.111 4.349 4.470 -0.016 0.000 0.231 68 S C 1.962 176.554 174.600 -0.014 0.000 1.022 68 S CA 1.333 59.526 58.200 -0.012 0.000 0.983 68 S CB -1.636 61.556 63.200 -0.014 0.000 0.803 68 S HN -0.032 nan 8.310 nan 0.000 0.480 69 V N 1.940 121.845 119.914 -0.016 0.000 2.379 69 V HA 0.002 4.112 4.120 -0.016 0.000 0.245 69 V C 2.522 178.595 176.094 -0.036 0.000 1.044 69 V CA 1.416 63.701 62.300 -0.026 0.000 1.036 69 V CB -0.782 31.023 31.823 -0.030 0.000 0.664 69 V HN 0.443 nan 8.190 nan 0.000 0.453 70 L N 0.286 121.489 121.223 -0.033 0.000 2.127 70 L HA -0.187 4.144 4.340 -0.016 0.000 0.211 70 L C 2.674 179.530 176.870 -0.023 0.000 1.089 70 L CA 1.457 56.274 54.840 -0.038 0.000 0.757 70 L CB -0.715 41.342 42.059 -0.004 0.000 0.899 70 L HN 0.384 nan 8.230 nan 0.000 0.434 71 A N -0.514 122.297 122.820 -0.015 0.000 1.972 71 A HA -0.209 4.102 4.320 -0.016 0.000 0.219 71 A C 2.177 179.758 177.584 -0.005 0.000 1.169 71 A CA 1.198 53.230 52.037 -0.008 0.000 0.635 71 A CB -0.287 18.709 19.000 -0.008 0.000 0.810 71 A HN 0.468 nan 8.150 nan 0.000 0.446 72 Q N -0.027 119.766 119.800 -0.012 0.000 2.291 72 Q HA -0.127 4.203 4.340 -0.016 0.000 0.206 72 Q C 0.636 176.630 176.000 -0.009 0.000 0.976 72 Q CA 1.206 57.003 55.803 -0.010 0.000 0.875 72 Q CB -0.253 28.476 28.738 -0.014 0.000 0.927 72 Q HN 0.799 nan 8.270 nan 0.000 0.450 73 E N 0.310 120.497 120.200 -0.022 0.000 2.496 73 E HA 0.140 4.480 4.350 -0.016 0.000 0.200 73 E C -0.514 176.087 176.600 0.001 0.000 1.016 73 E CA -0.234 56.150 56.400 -0.027 0.000 0.962 73 E CB 0.443 30.093 29.700 -0.082 0.000 1.071 73 E HN 0.073 nan 8.360 nan 0.000 0.457 74 S N -0.176 115.538 115.700 0.023 0.000 3.641 74 S HA -0.138 4.323 4.470 -0.016 0.000 0.346 74 S C -0.064 174.586 174.600 0.083 0.000 1.074 74 S CA 0.360 58.592 58.200 0.054 0.000 1.026 74 S CB -1.254 61.994 63.200 0.081 0.000 0.908 74 S HN 0.150 nan 8.310 nan 0.000 0.479 75 V N 1.420 121.364 119.914 0.050 0.000 2.435 75 V HA 0.533 4.643 4.120 -0.016 0.000 0.290 75 V C 0.539 176.641 176.094 0.012 0.000 1.030 75 V CA -0.412 61.932 62.300 0.073 0.000 0.881 75 V CB 2.081 33.933 31.823 0.049 0.000 0.983 75 V HN 0.373 nan 8.190 nan 0.000 0.445 76 T N 7.591 122.126 114.554 -0.031 0.000 2.772 76 T HA 0.440 4.781 4.350 -0.016 0.000 0.288 76 T C -2.678 171.764 174.700 -0.430 0.000 0.994 76 T CA -1.108 60.860 62.100 -0.221 0.000 0.951 76 T CB 1.755 70.467 68.868 -0.259 0.000 0.933 76 T HN 0.501 nan 8.240 nan 0.000 0.447 77 P HA 0.467 nan 4.420 nan 0.000 0.288 77 P C -1.560 175.395 177.300 -0.575 0.000 1.267 77 P CA -0.633 62.282 63.100 -0.309 0.000 0.815 77 P CB 0.932 32.727 31.700 0.158 0.000 0.989 78 Y N 1.102 121.301 120.300 -0.168 0.000 2.536 78 Y HA 0.475 5.015 4.550 -0.016 0.000 0.347 78 Y C 0.442 176.318 175.900 -0.040 0.000 1.000 78 Y CA -1.219 56.831 58.100 -0.083 0.000 1.051 78 Y CB 1.579 39.983 38.460 -0.093 0.000 1.259 78 Y HN 0.131 nan 8.280 nan 0.000 0.468 79 I N 2.144 122.848 120.570 0.223 0.000 2.354 79 I HA 0.498 4.658 4.170 -0.016 0.000 0.292 79 I C 0.052 176.281 176.117 0.187 0.000 0.989 79 I CA -1.011 60.433 61.300 0.240 0.000 1.188 79 I CB 1.077 39.212 38.000 0.225 0.000 1.342 79 I HN 0.750 nan 8.210 nan 0.000 0.457 80 A N 8.306 131.227 122.820 0.169 0.000 2.328 80 A HA 0.744 5.055 4.320 -0.016 0.000 0.284 80 A C -0.141 177.502 177.584 0.098 0.000 1.160 80 A CA -0.412 51.679 52.037 0.090 0.000 0.818 80 A CB 0.535 19.561 19.000 0.042 0.000 1.087 80 A HN 0.631 nan 8.150 nan 0.000 0.504 81 M N 2.305 121.945 119.600 0.066 0.000 2.465 81 M HA 0.557 5.028 4.480 -0.016 0.000 0.316 81 M C -1.314 175.007 176.300 0.034 0.000 1.121 81 M CA -0.718 54.620 55.300 0.063 0.000 0.934 81 M CB 1.259 33.897 32.600 0.063 0.000 1.692 81 M HN 0.599 nan 8.290 nan 0.000 0.444 82 L N 4.473 125.714 121.223 0.030 0.000 2.476 82 L HA 0.478 4.809 4.340 -0.016 0.000 0.269 82 L C -0.479 176.401 176.870 0.018 0.000 0.965 82 L CA 0.362 55.211 54.840 0.015 0.000 0.845 82 L CB 1.172 43.232 42.059 0.001 0.000 1.259 82 L HN 0.797 nan 8.230 nan 0.000 0.403 83 N N 4.196 122.905 118.700 0.015 0.000 2.714 83 N HA -0.210 4.521 4.740 -0.016 0.000 0.252 83 N C 1.001 176.523 175.510 0.021 0.000 1.014 83 N CA 1.404 54.463 53.050 0.014 0.000 0.735 83 N CB -1.063 37.429 38.487 0.009 0.000 0.924 83 N HN 1.322 nan 8.380 nan 0.000 0.540 84 G N -1.249 107.566 108.800 0.026 0.000 2.166 84 G HA2 -0.332 3.618 3.960 -0.016 0.000 0.260 84 G HA3 -0.332 3.618 3.960 -0.016 0.000 0.260 84 G C -0.204 174.722 174.900 0.043 0.000 0.986 84 G CA 0.841 45.960 45.100 0.032 0.000 0.683 84 G HN 0.507 nan 8.290 nan 0.000 0.527 85 E N 0.664 120.893 120.200 0.050 0.000 2.183 85 E HA 0.404 4.745 4.350 -0.016 0.000 0.271 85 E C -2.556 174.104 176.600 0.100 0.000 0.919 85 E CA -2.068 54.374 56.400 0.070 0.000 0.781 85 E CB 2.291 32.025 29.700 0.057 0.000 1.140 85 E HN 0.150 nan 8.360 nan 0.000 0.402 86 P HA 0.141 nan 4.420 nan 0.000 0.276 86 P C 0.461 177.899 177.300 0.230 0.000 1.253 86 P CA 0.102 63.361 63.100 0.264 0.000 0.766 86 P CB 0.305 32.231 31.700 0.377 0.000 0.845 87 I N 0.504 121.125 120.570 0.086 0.000 4.240 87 I HA 0.578 4.738 4.170 -0.016 0.000 0.331 87 I C 0.490 176.405 176.117 -0.337 0.000 1.381 87 I CA -0.221 61.006 61.300 -0.121 0.000 1.136 87 I CB 0.710 38.665 38.000 -0.075 0.000 1.137 87 I HN 0.363 nan 8.210 nan 0.000 0.411 88 G N 0.256 108.901 108.800 -0.258 0.000 2.441 88 G HA2 0.372 4.323 3.960 -0.016 0.000 0.294 88 G HA3 0.372 4.323 3.960 -0.016 0.000 0.294 88 G C -2.534 172.483 174.900 0.196 0.000 1.393 88 G CA -0.615 44.318 45.100 -0.279 0.000 0.796 88 G HN 0.094 nan 8.290 nan 0.000 0.494 89 Y N 0.339 120.687 120.300 0.080 0.000 2.446 89 Y HA 0.796 5.338 4.550 -0.014 0.000 0.345 89 Y C -0.118 175.876 175.900 0.156 0.000 0.984 89 Y CA -0.208 58.010 58.100 0.196 0.000 1.058 89 Y CB 1.904 40.448 38.460 0.140 0.000 1.220 89 Y HN 1.118 nan 8.280 nan 0.000 0.455 90 A N 5.160 127.686 122.820 -0.491 0.000 2.527 90 A HA 0.787 5.098 4.320 -0.016 0.000 0.293 90 A C -1.751 175.603 177.584 -0.383 0.000 1.117 90 A CA -0.883 51.010 52.037 -0.241 0.000 0.723 90 A CB 1.969 20.974 19.000 0.008 0.000 1.313 90 A HN 0.805 nan 8.150 nan 0.000 0.411 91 Q N -0.232 119.595 119.800 0.045 0.000 2.377 91 Q HA 0.711 5.042 4.340 -0.016 0.000 0.279 91 Q C -0.977 175.182 176.000 0.265 0.000 1.049 91 Q CA -0.659 55.234 55.803 0.149 0.000 0.825 91 Q CB 1.874 30.751 28.738 0.231 0.000 1.401 91 Q HN 0.982 nan 8.270 nan 0.000 0.404 92 S N 0.927 116.799 115.700 0.286 0.000 2.607 92 S HA 0.863 5.324 4.470 -0.016 0.000 0.303 92 S C -0.984 173.678 174.600 0.104 0.000 1.086 92 S CA -0.584 57.683 58.200 0.111 0.000 0.995 92 S CB 0.928 64.196 63.200 0.112 0.000 1.084 92 S HN 0.760 nan 8.310 nan 0.000 0.507 93 Y N -1.785 118.519 120.300 0.006 0.000 2.571 93 Y HA 0.720 5.261 4.550 -0.015 0.000 0.341 93 Y C -1.357 174.529 175.900 -0.023 0.000 1.076 93 Y CA -1.675 56.419 58.100 -0.010 0.000 1.029 93 Y CB 0.593 39.043 38.460 -0.016 0.000 1.308 93 Y HN 0.455 nan 8.280 nan 0.000 0.461 94 V N 3.564 123.580 119.914 0.171 0.000 2.405 94 V HA 0.341 4.452 4.120 -0.016 0.000 0.264 94 V C 1.178 177.424 176.094 0.254 0.000 1.048 94 V CA 0.492 62.860 62.300 0.113 0.000 0.966 94 V CB 0.129 32.001 31.823 0.083 0.000 1.015 94 V HN 1.139 nan 8.190 nan 0.000 0.477 95 A N 5.062 128.002 122.820 0.199 0.000 1.908 95 A HA -0.146 4.164 4.320 -0.016 0.000 0.218 95 A C 1.897 179.678 177.584 0.328 0.000 1.181 95 A CA 1.576 53.795 52.037 0.303 0.000 0.627 95 A CB -0.432 18.573 19.000 0.009 0.000 0.818 95 A HN 0.724 nan 8.150 nan 0.000 0.445 96 L N -0.003 121.342 121.223 0.203 0.000 2.187 96 L HA -0.041 4.290 4.340 -0.016 0.000 0.213 96 L C 2.081 179.049 176.870 0.162 0.000 1.100 96 L CA 1.835 56.779 54.840 0.175 0.000 0.765 96 L CB -0.644 41.482 42.059 0.112 0.000 0.904 96 L HN 0.316 nan 8.230 nan 0.000 0.437 97 G N -1.807 107.089 108.800 0.160 0.000 3.141 97 G HA2 0.064 4.014 3.960 -0.016 0.000 0.218 97 G HA3 0.064 4.014 3.960 -0.016 0.000 0.218 97 G C 0.584 175.556 174.900 0.121 0.000 1.170 97 G CA 0.089 45.263 45.100 0.123 0.000 0.769 97 G HN 0.347 nan 8.290 nan 0.000 0.546 98 S N -0.214 115.591 115.700 0.175 0.000 2.614 98 S HA 0.526 4.986 4.470 -0.016 0.000 0.265 98 S C 1.127 175.789 174.600 0.104 0.000 1.303 98 S CA -0.148 58.119 58.200 0.112 0.000 1.000 98 S CB 1.156 64.493 63.200 0.228 0.000 0.935 98 S HN 0.398 nan 8.310 nan 0.000 0.551 99 G N 0.366 109.195 108.800 0.049 0.000 2.732 99 G HA2 0.120 4.070 3.960 -0.016 0.000 0.244 99 G HA3 0.120 4.070 3.960 -0.016 0.000 0.244 99 G C -0.273 174.751 174.900 0.206 0.000 1.226 99 G CA -0.358 44.819 45.100 0.127 0.000 0.860 99 G HN 0.666 nan 8.290 nan 0.000 0.583 100 D N -0.545 119.925 120.400 0.115 0.000 2.531 100 D HA 0.330 4.960 4.640 -0.016 0.000 0.239 100 D C 1.473 177.759 176.300 -0.022 0.000 1.144 100 D CA 1.936 55.962 54.000 0.044 0.000 0.869 100 D CB 0.353 41.159 40.800 0.010 0.000 1.160 100 D HN 0.963 nan 8.370 nan 0.000 0.484 101 G N 2.757 111.488 108.800 -0.116 0.000 2.258 101 G HA2 -0.271 3.679 3.960 -0.016 0.000 0.233 101 G HA3 -0.271 3.679 3.960 -0.016 0.000 0.233 101 G C 0.023 174.613 174.900 -0.518 0.000 1.006 101 G CA -0.021 44.883 45.100 -0.325 0.000 0.620 101 G HN 0.474 nan 8.290 nan 0.000 0.511 102 W N 0.600 121.712 121.300 -0.313 0.000 2.338 102 W HA 0.574 5.223 4.660 -0.019 0.000 0.307 102 W C 0.607 176.878 176.519 -0.413 0.000 1.167 102 W CA -0.105 56.884 57.345 -0.593 0.000 1.208 102 W CB 0.007 29.171 29.460 -0.494 0.000 1.228 102 W HN 0.321 nan 8.180 nan 0.000 0.499 103 W N 1.993 123.412 121.300 0.198 0.000 5.770 103 W HA -0.298 4.352 4.660 -0.016 0.000 0.389 103 W C 0.946 177.507 176.519 0.069 0.000 1.469 103 W CA 0.194 57.619 57.345 0.134 0.000 0.975 103 W CB -1.535 28.052 29.460 0.212 0.000 2.622 103 W HN 0.512 nan 8.180 nan 0.000 1.500 104 E N 0.458 120.715 120.200 0.095 0.000 2.268 104 E HA -0.181 4.160 4.350 -0.016 0.000 0.195 104 E C 1.757 178.400 176.600 0.072 0.000 0.995 104 E CA 1.177 57.613 56.400 0.060 0.000 0.836 104 E CB 0.009 29.697 29.700 -0.021 0.000 0.763 104 E HN 0.343 nan 8.360 nan 0.000 0.491 105 E N 0.898 121.148 120.200 0.083 0.000 2.481 105 E HA -0.028 4.313 4.350 -0.016 0.000 0.195 105 E C 0.384 177.037 176.600 0.089 0.000 1.047 105 E CA 0.279 56.718 56.400 0.065 0.000 0.867 105 E CB -0.098 29.624 29.700 0.036 0.000 0.858 105 E HN 0.132 nan 8.360 nan 0.000 0.513 106 E N 1.100 121.387 120.200 0.145 0.000 2.392 106 E HA 0.021 4.361 4.350 -0.016 0.000 0.264 106 E C 0.848 177.507 176.600 0.099 0.000 1.024 106 E CA 0.424 56.905 56.400 0.135 0.000 0.903 106 E CB 0.740 30.555 29.700 0.192 0.000 0.963 106 E HN 0.059 nan 8.360 nan 0.000 0.432 107 T N -0.181 114.418 114.554 0.076 0.000 2.986 107 T HA 0.132 4.473 4.350 -0.016 0.000 0.264 107 T C 0.038 174.770 174.700 0.053 0.000 0.964 107 T CA -0.268 61.868 62.100 0.060 0.000 0.895 107 T CB 0.080 68.976 68.868 0.047 0.000 1.163 107 T HN 0.325 nan 8.240 nan 0.000 0.517 108 D N 3.615 124.048 120.400 0.054 0.000 2.347 108 D HA 0.306 4.936 4.640 -0.016 0.000 0.235 108 D C -1.501 174.824 176.300 0.041 0.000 1.149 108 D CA -2.519 51.507 54.000 0.043 0.000 0.850 108 D CB 2.042 42.865 40.800 0.039 0.000 1.061 108 D HN 0.043 nan 8.370 nan 0.000 0.487 109 P HA 0.029 nan 4.420 nan 0.000 0.234 109 P C 1.090 178.402 177.300 0.021 0.000 1.167 109 P CA 0.286 63.408 63.100 0.036 0.000 0.763 109 P CB 0.284 32.005 31.700 0.034 0.000 0.835 110 G N 0.035 108.845 108.800 0.016 0.000 2.813 110 G HA2 0.044 3.995 3.960 -0.016 0.000 0.209 110 G HA3 0.044 3.995 3.960 -0.016 0.000 0.209 110 G C 0.483 175.371 174.900 -0.020 0.000 1.150 110 G CA -0.006 45.097 45.100 0.006 0.000 0.785 110 G HN 0.164 nan 8.290 nan 0.000 0.535 111 V N 2.099 122.000 119.914 -0.023 0.000 2.488 111 V HA 0.370 4.481 4.120 -0.016 0.000 0.277 111 V C -0.063 175.949 176.094 -0.137 0.000 1.046 111 V CA -0.447 61.813 62.300 -0.067 0.000 0.986 111 V CB 1.015 32.815 31.823 -0.039 0.000 0.989 111 V HN 0.175 nan 8.190 nan 0.000 0.475 112 R N 3.187 123.548 120.500 -0.233 0.000 2.562 112 R HA 0.653 4.983 4.340 -0.016 0.000 0.298 112 R C 0.132 176.101 176.300 -0.552 0.000 0.961 112 R CA -0.379 55.505 56.100 -0.361 0.000 0.881 112 R CB 2.074 32.178 30.300 -0.327 0.000 1.159 112 R HN 0.840 nan 8.270 nan 0.000 0.450 113 G N 1.829 109.985 108.800 -1.073 0.000 2.471 113 G HA2 0.718 4.668 3.960 -0.016 0.000 0.332 113 G HA3 0.718 4.668 3.960 -0.016 0.000 0.332 113 G C -0.261 174.057 174.900 -0.970 0.000 1.176 113 G CA -0.707 43.648 45.100 -1.242 0.000 0.949 113 G HN 0.571 nan 8.290 nan 0.000 0.488 114 I N -1.977 118.338 120.570 -0.425 0.000 2.828 114 I HA 0.682 4.843 4.170 -0.016 0.000 0.302 114 I C -1.589 174.585 176.117 0.096 0.000 1.101 114 I CA -1.079 60.154 61.300 -0.113 0.000 1.031 114 I CB 2.978 40.930 38.000 -0.079 0.000 1.231 114 I HN 0.247 nan 8.210 nan 0.000 0.427 115 D N 4.130 124.677 120.400 0.244 0.000 2.732 115 D HA 0.430 5.061 4.640 -0.016 0.000 0.229 115 D C -1.395 175.189 176.300 0.473 0.000 1.152 115 D CA -0.167 54.044 54.000 0.352 0.000 0.854 115 D CB 2.602 43.586 40.800 0.307 0.000 1.590 115 D HN 0.659 nan 8.370 nan 0.000 0.468 116 Q N 0.506 120.646 119.800 0.567 0.000 2.633 116 Q HA 0.591 4.922 4.340 -0.016 0.000 0.289 116 Q C -2.008 174.233 176.000 0.401 0.000 0.940 116 Q CA -0.913 55.145 55.803 0.426 0.000 0.785 116 Q CB 2.012 30.862 28.738 0.186 0.000 1.467 116 Q HN 0.490 nan 8.270 nan 0.000 0.401 117 L N -1.761 119.567 121.223 0.175 0.000 2.518 117 L HA 0.712 5.043 4.340 -0.016 0.000 0.257 117 L C -1.598 175.240 176.870 -0.053 0.000 0.980 117 L CA -0.918 53.952 54.840 0.051 0.000 0.837 117 L CB 1.702 43.686 42.059 -0.126 0.000 1.410 117 L HN 0.611 nan 8.230 nan 0.000 0.410 118 L N 2.258 123.443 121.223 -0.064 0.000 2.295 118 L HA 0.686 5.016 4.340 -0.016 0.000 0.285 118 L C 1.394 178.149 176.870 -0.191 0.000 1.035 118 L CA -0.361 54.391 54.840 -0.147 0.000 0.806 118 L CB 1.892 43.893 42.059 -0.097 0.000 1.214 118 L HN 1.047 nan 8.230 nan 0.000 0.426 119 A N 3.218 125.707 122.820 -0.552 0.000 1.933 119 A HA -0.052 4.259 4.320 -0.016 0.000 0.218 119 A C 0.726 178.123 177.584 -0.312 0.000 1.175 119 A CA 1.110 52.609 52.037 -0.896 0.000 0.628 119 A CB -0.262 17.600 19.000 -1.897 0.000 0.814 119 A HN 0.752 nan 8.150 nan 0.000 0.444 120 N N -0.662 117.890 118.700 -0.248 0.000 2.424 120 N HA 0.487 5.218 4.740 -0.016 0.000 0.271 120 N C 0.811 176.076 175.510 -0.408 0.000 0.985 120 N CA 0.521 53.437 53.050 -0.223 0.000 0.921 120 N CB 1.681 40.066 38.487 -0.171 0.000 1.149 120 N HN 0.183 nan 8.380 nan 0.000 0.492 121 A N 2.258 124.711 122.820 -0.613 0.000 1.917 121 A HA -0.228 4.083 4.320 -0.016 0.000 0.219 121 A C 2.040 179.428 177.584 -0.327 0.000 1.182 121 A CA 2.314 53.931 52.037 -0.699 0.000 0.633 121 A CB -0.602 18.149 19.000 -0.416 0.000 0.819 121 A HN 0.693 nan 8.150 nan 0.000 0.448 122 S N -0.930 114.643 115.700 -0.210 0.000 2.474 122 S HA -0.142 4.319 4.470 -0.016 0.000 0.235 122 S C 1.454 175.983 174.600 -0.119 0.000 0.997 122 S CA 1.282 59.404 58.200 -0.130 0.000 0.949 122 S CB -0.310 62.836 63.200 -0.090 0.000 0.766 122 S HN 0.715 nan 8.310 nan 0.000 0.517 123 Q N 0.316 120.028 119.800 -0.147 0.000 2.247 123 Q HA 0.406 4.737 4.340 -0.016 0.000 0.204 123 Q C -0.307 175.625 176.000 -0.113 0.000 0.872 123 Q CA -0.257 55.477 55.803 -0.116 0.000 0.951 123 Q CB 0.278 28.947 28.738 -0.114 0.000 1.099 123 Q HN 0.542 nan 8.270 nan 0.000 0.501 124 L N -0.136 121.009 121.223 -0.131 0.000 2.436 124 L HA 0.251 4.581 4.340 -0.016 0.000 0.265 124 L C 1.224 178.051 176.870 -0.073 0.000 1.168 124 L CA 0.384 55.164 54.840 -0.101 0.000 0.815 124 L CB 0.417 42.415 42.059 -0.101 0.000 1.109 124 L HN 0.373 nan 8.230 nan 0.000 0.462 125 G N 1.397 110.159 108.800 -0.063 0.000 2.153 125 G HA2 -0.302 3.648 3.960 -0.016 0.000 0.252 125 G HA3 -0.302 3.648 3.960 -0.016 0.000 0.252 125 G C 0.574 175.446 174.900 -0.046 0.000 0.994 125 G CA 0.382 45.451 45.100 -0.051 0.000 0.698 125 G HN 0.729 nan 8.290 nan 0.000 0.521 126 K N -0.646 119.723 120.400 -0.050 0.000 2.564 126 K HA 0.450 4.760 4.320 -0.016 0.000 0.205 126 K C 1.652 178.228 176.600 -0.040 0.000 1.053 126 K CA 0.166 56.428 56.287 -0.042 0.000 1.072 126 K CB 0.787 33.261 32.500 -0.044 0.000 0.822 126 K HN 1.166 nan 8.250 nan 0.000 0.497 127 G N 1.211 109.985 108.800 -0.044 0.000 2.179 127 G HA2 -0.286 3.665 3.960 -0.016 0.000 0.260 127 G HA3 -0.286 3.665 3.960 -0.016 0.000 0.260 127 G C 0.692 175.567 174.900 -0.041 0.000 0.977 127 G CA 0.107 45.184 45.100 -0.039 0.000 0.641 127 G HN 0.244 nan 8.290 nan 0.000 0.533 128 L N 1.368 122.562 121.223 -0.049 0.000 2.093 128 L HA 0.268 4.599 4.340 -0.016 0.000 0.208 128 L C 2.868 179.705 176.870 -0.055 0.000 1.085 128 L CA 3.067 57.877 54.840 -0.049 0.000 0.755 128 L CB -0.951 41.074 42.059 -0.058 0.000 0.904 128 L HN 0.339 nan 8.230 nan 0.000 0.435 129 G N -2.254 106.502 108.800 -0.073 0.000 2.418 129 G HA2 -0.243 3.708 3.960 -0.016 0.000 0.217 129 G HA3 -0.243 3.708 3.960 -0.016 0.000 0.217 129 G C 1.498 176.344 174.900 -0.090 0.000 1.158 129 G CA 1.193 46.237 45.100 -0.094 0.000 0.771 129 G HN 0.379 nan 8.290 nan 0.000 0.545 130 T N 0.828 115.338 114.554 -0.074 0.000 2.684 130 T HA -0.100 4.241 4.350 -0.016 0.000 0.267 130 T C 2.364 177.063 174.700 -0.002 0.000 1.036 130 T CA 1.600 63.679 62.100 -0.035 0.000 1.148 130 T CB -0.174 68.682 68.868 -0.021 0.000 0.863 130 T HN 0.310 nan 8.240 nan 0.000 0.436 131 K N 0.471 120.865 120.400 -0.010 0.000 2.063 131 K HA -0.064 4.247 4.320 -0.016 0.000 0.208 131 K C 2.169 178.770 176.600 0.000 0.000 1.048 131 K CA 1.008 57.295 56.287 0.001 0.000 0.928 131 K CB -0.423 32.072 32.500 -0.008 0.000 0.713 131 K HN 0.130 nan 8.250 nan 0.000 0.442 132 L N 0.913 122.126 121.223 -0.016 0.000 1.989 132 L HA -0.185 4.146 4.340 -0.016 0.000 0.211 132 L C 1.975 178.840 176.870 -0.008 0.000 1.071 132 L CA 1.641 56.468 54.840 -0.021 0.000 0.749 132 L CB -0.506 41.534 42.059 -0.031 0.000 0.890 132 L HN -0.065 nan 8.230 nan 0.000 0.431 133 V N 0.162 120.085 119.914 0.014 0.000 2.295 133 V HA -0.283 3.827 4.120 -0.016 0.000 0.246 133 V C 2.778 178.942 176.094 0.116 0.000 1.049 133 V CA 2.136 64.487 62.300 0.085 0.000 1.024 133 V CB -0.747 31.147 31.823 0.119 0.000 0.648 133 V HN 0.468 nan 8.190 nan 0.000 0.447 134 R N 0.003 120.567 120.500 0.106 0.000 2.105 134 R HA -0.155 4.176 4.340 -0.016 0.000 0.239 134 R C 2.429 178.777 176.300 0.080 0.000 1.135 134 R CA 1.515 57.689 56.100 0.122 0.000 0.967 134 R CB -0.610 29.754 30.300 0.108 0.000 0.861 134 R HN 0.555 nan 8.270 nan 0.000 0.442 135 A N 1.172 124.009 122.820 0.028 0.000 1.902 135 A HA -0.156 4.155 4.320 -0.016 0.000 0.217 135 A C 2.062 179.597 177.584 -0.082 0.000 1.181 135 A CA 1.005 53.033 52.037 -0.015 0.000 0.623 135 A CB -0.421 18.559 19.000 -0.034 0.000 0.818 135 A HN 0.194 nan 8.150 nan 0.000 0.443 136 L N -0.119 121.038 121.223 -0.110 0.000 2.056 136 L HA -0.077 4.254 4.340 -0.016 0.000 0.207 136 L C 2.434 179.176 176.870 -0.213 0.000 1.078 136 L CA 1.685 56.399 54.840 -0.209 0.000 0.749 136 L CB -0.624 41.329 42.059 -0.177 0.000 0.901 136 L HN 0.163 nan 8.230 nan 0.000 0.433 137 V N -0.243 119.592 119.914 -0.132 0.000 2.295 137 V HA -0.311 3.800 4.120 -0.016 0.000 0.246 137 V C 2.581 178.442 176.094 -0.388 0.000 1.049 137 V CA 1.971 64.111 62.300 -0.266 0.000 1.024 137 V CB -0.567 31.209 31.823 -0.077 0.000 0.648 137 V HN 0.596 nan 8.190 nan 0.000 0.447 138 E N -0.074 120.034 120.200 -0.154 0.000 2.051 138 E HA -0.275 4.065 4.350 -0.016 0.000 0.192 138 E C 2.200 178.726 176.600 -0.125 0.000 0.991 138 E CA 1.693 58.048 56.400 -0.075 0.000 0.799 138 E CB -0.202 29.596 29.700 0.163 0.000 0.748 138 E HN 0.435 nan 8.360 nan 0.000 0.449 139 L N 0.980 122.117 121.223 -0.144 0.000 1.990 139 L HA -0.224 4.107 4.340 -0.016 0.000 0.213 139 L C 2.212 178.971 176.870 -0.185 0.000 1.072 139 L CA 1.798 56.546 54.840 -0.153 0.000 0.755 139 L CB -0.536 41.389 42.059 -0.223 0.000 0.889 139 L HN 0.255 nan 8.230 nan 0.000 0.432 140 L N -1.721 119.320 121.223 -0.303 0.000 2.046 140 L HA -0.208 4.123 4.340 -0.016 0.000 0.208 140 L C 2.391 179.053 176.870 -0.348 0.000 1.077 140 L CA 1.124 55.749 54.840 -0.357 0.000 0.747 140 L CB -0.617 41.136 42.059 -0.511 0.000 0.896 140 L HN 0.210 nan 8.230 nan 0.000 0.432 141 F N 0.174 119.927 119.950 -0.328 0.000 2.451 141 F HA -0.126 4.392 4.527 -0.015 0.000 0.299 141 F C 2.168 177.864 175.800 -0.174 0.000 1.101 141 F CA 0.618 58.418 58.000 -0.333 0.000 1.436 141 F CB -0.833 37.771 39.000 -0.660 0.000 1.074 141 F HN 0.153 nan 8.300 nan 0.000 0.553 142 N N -0.010 118.701 118.700 0.019 0.000 2.573 142 N HA -0.116 4.614 4.740 -0.016 0.000 0.187 142 N C 0.119 175.641 175.510 0.019 0.000 1.107 142 N CA 0.585 53.654 53.050 0.031 0.000 0.918 142 N CB -0.445 38.054 38.487 0.020 0.000 0.966 142 N HN 0.185 nan 8.380 nan 0.000 0.448 143 D N 0.959 121.361 120.400 0.002 0.000 2.347 143 D HA 0.119 4.750 4.640 -0.016 0.000 0.235 143 D C -1.582 174.736 176.300 0.031 0.000 1.149 143 D CA -2.228 51.776 54.000 0.007 0.000 0.850 143 D CB 1.430 42.220 40.800 -0.016 0.000 1.061 143 D HN 0.053 nan 8.370 nan 0.000 0.487 144 P HA -0.101 nan 4.420 nan 0.000 0.225 144 P C 0.543 177.865 177.300 0.037 0.000 1.148 144 P CA 0.754 63.878 63.100 0.040 0.000 0.779 144 P CB 0.411 32.127 31.700 0.028 0.000 0.780 145 E N -0.357 119.860 120.200 0.027 0.000 2.347 145 E HA 0.016 4.356 4.350 -0.016 0.000 0.196 145 E C 0.423 177.040 176.600 0.028 0.000 1.008 145 E CA 0.116 56.531 56.400 0.024 0.000 0.852 145 E CB -0.006 29.703 29.700 0.015 0.000 0.783 145 E HN 0.120 nan 8.360 nan 0.000 0.505 146 V N 2.006 121.942 119.914 0.038 0.000 2.555 146 V HA -0.030 4.081 4.120 -0.016 0.000 0.286 146 V C 1.382 177.554 176.094 0.131 0.000 1.044 146 V CA 0.707 63.028 62.300 0.034 0.000 1.026 146 V CB 1.315 33.107 31.823 -0.051 0.000 0.981 146 V HN 0.303 nan 8.190 nan 0.000 0.480 147 T N 1.164 115.780 114.554 0.102 0.000 3.000 147 T HA 0.263 4.603 4.350 -0.016 0.000 0.248 147 T C 0.406 175.224 174.700 0.197 0.000 1.034 147 T CA -0.018 62.155 62.100 0.123 0.000 1.060 147 T CB 0.352 69.254 68.868 0.057 0.000 0.983 147 T HN 0.521 nan 8.240 nan 0.000 0.482 148 K N 0.432 120.927 120.400 0.157 0.000 2.572 148 K HA 0.482 4.793 4.320 -0.016 0.000 0.263 148 K C -2.081 174.471 176.600 -0.081 0.000 0.932 148 K CA -0.921 55.430 56.287 0.106 0.000 0.838 148 K CB 1.678 34.201 32.500 0.038 0.000 1.366 148 K HN -0.008 nan 8.250 nan 0.000 0.425 149 I N 3.969 124.450 120.570 -0.149 0.000 2.412 149 I HA 0.300 4.461 4.170 -0.016 0.000 0.296 149 I C 0.013 176.086 176.117 -0.073 0.000 0.987 149 I CA -0.429 60.738 61.300 -0.221 0.000 1.180 149 I CB 1.194 39.024 38.000 -0.284 0.000 1.340 149 I HN 0.737 nan 8.210 nan 0.000 0.455 150 Q N 3.530 123.221 119.800 -0.181 0.000 2.416 150 Q HA 0.832 5.162 4.340 -0.016 0.000 0.279 150 Q C -0.992 174.765 176.000 -0.406 0.000 1.101 150 Q CA -0.748 54.865 55.803 -0.316 0.000 0.830 150 Q CB 2.905 31.358 28.738 -0.476 0.000 1.402 150 Q HN 0.574 nan 8.270 nan 0.000 0.445 151 T N -0.109 114.107 114.554 -0.563 0.000 2.821 151 T HA 0.350 4.691 4.350 -0.016 0.000 0.306 151 T C -1.994 172.525 174.700 -0.301 0.000 1.313 151 T CA -0.359 61.403 62.100 -0.564 0.000 1.012 151 T CB 1.567 69.678 68.868 -1.263 0.000 1.298 151 T HN 0.865 nan 8.240 nan 0.000 0.502 152 D N 1.511 121.882 120.400 -0.049 0.000 2.945 152 D HA 0.281 4.912 4.640 -0.016 0.000 0.340 152 D C -2.566 173.835 176.300 0.170 0.000 1.240 152 D CA -1.083 53.049 54.000 0.220 0.000 0.749 152 D CB 0.294 41.455 40.800 0.602 0.000 1.217 152 D HN 0.331 nan 8.370 nan 0.000 0.514 153 P HA 0.034 nan 4.420 nan 0.000 0.269 153 P C 0.487 177.865 177.300 0.130 0.000 1.215 153 P CA -0.076 63.101 63.100 0.127 0.000 0.780 153 P CB 0.982 32.762 31.700 0.132 0.000 0.898 154 S N 2.750 118.534 115.700 0.140 0.000 2.558 154 S HA 0.065 4.526 4.470 -0.016 0.000 0.288 154 S C -1.362 173.316 174.600 0.129 0.000 1.318 154 S CA -0.732 57.567 58.200 0.165 0.000 1.056 154 S CB -0.319 63.042 63.200 0.268 0.000 0.853 154 S HN 0.247 nan 8.310 nan 0.000 0.505 155 P HA -0.037 nan 4.420 nan 0.000 0.218 155 P C 1.305 178.675 177.300 0.117 0.000 1.148 155 P CA 1.054 64.217 63.100 0.105 0.000 0.822 155 P CB -0.045 31.712 31.700 0.095 0.000 0.784 156 S N -1.155 114.658 115.700 0.187 0.000 2.447 156 S HA -0.087 4.374 4.470 -0.016 0.000 0.233 156 S C 1.257 175.999 174.600 0.236 0.000 1.006 156 S CA 0.632 59.000 58.200 0.279 0.000 0.957 156 S CB -0.927 62.520 63.200 0.411 0.000 0.773 156 S HN 0.161 nan 8.310 nan 0.000 0.507 157 N N 1.822 120.511 118.700 -0.018 0.000 3.245 157 N HA 0.215 4.946 4.740 -0.016 0.000 0.296 157 N C 0.632 175.948 175.510 -0.323 0.000 1.254 157 N CA -0.106 52.592 53.050 -0.587 0.000 1.190 157 N CB -0.429 37.632 38.487 -0.710 0.000 1.460 157 N HN 0.321 nan 8.380 nan 0.000 0.538 158 L N 0.158 121.278 121.223 -0.172 0.000 2.131 158 L HA -0.082 4.249 4.340 -0.016 0.000 0.210 158 L C 2.453 179.248 176.870 -0.126 0.000 1.092 158 L CA 0.828 55.615 54.840 -0.087 0.000 0.759 158 L CB -0.191 41.857 42.059 -0.018 0.000 0.903 158 L HN 0.387 nan 8.230 nan 0.000 0.435 159 R N 0.634 121.015 120.500 -0.198 0.000 2.075 159 R HA -0.157 4.174 4.340 -0.016 0.000 0.232 159 R C 2.390 178.552 176.300 -0.230 0.000 1.126 159 R CA 1.411 57.399 56.100 -0.186 0.000 0.963 159 R CB -0.218 29.966 30.300 -0.194 0.000 0.858 159 R HN 0.320 nan 8.270 nan 0.000 0.435 160 A N 1.153 123.784 122.820 -0.316 0.000 1.902 160 A HA -0.133 4.177 4.320 -0.016 0.000 0.217 160 A C 2.156 179.615 177.584 -0.208 0.000 1.181 160 A CA 1.425 53.264 52.037 -0.331 0.000 0.623 160 A CB -0.518 18.316 19.000 -0.277 0.000 0.818 160 A HN 0.365 nan 8.150 nan 0.000 0.443 161 I N -0.994 119.539 120.570 -0.062 0.000 2.163 161 I HA -0.289 3.872 4.170 -0.016 0.000 0.243 161 I C 2.698 178.835 176.117 0.033 0.000 1.085 161 I CA 1.946 63.278 61.300 0.054 0.000 1.347 161 I CB -0.262 37.757 38.000 0.032 0.000 1.044 161 I HN 0.312 nan 8.210 nan 0.000 0.408 162 R N 0.656 121.140 120.500 -0.028 0.000 2.092 162 R HA -0.181 4.150 4.340 -0.016 0.000 0.231 162 R C 2.442 178.721 176.300 -0.036 0.000 1.119 162 R CA 1.778 57.868 56.100 -0.018 0.000 0.970 162 R CB -1.084 29.198 30.300 -0.030 0.000 0.864 162 R HN 0.540 nan 8.270 nan 0.000 0.440 163 C N -0.209 119.015 119.300 -0.126 0.000 2.413 163 C HA -0.126 4.325 4.460 -0.016 0.000 0.276 163 C C 2.217 177.137 174.990 -0.118 0.000 1.236 163 C CA 0.802 59.712 59.018 -0.181 0.000 1.735 163 C CB -1.204 26.330 27.740 -0.343 0.000 2.031 163 C HN 0.618 nan 8.230 nan 0.000 0.474 164 Y N 1.414 121.683 120.300 -0.052 0.000 2.181 164 Y HA -0.079 4.461 4.550 -0.017 0.000 0.288 164 Y C 2.536 178.535 175.900 0.163 0.000 1.146 164 Y CA 1.994 60.069 58.100 -0.041 0.000 1.164 164 Y CB -0.855 37.427 38.460 -0.297 0.000 0.982 164 Y HN 0.485 nan 8.280 nan 0.000 0.515 165 E N 0.238 120.585 120.200 0.245 0.000 2.058 165 E HA -0.236 4.105 4.350 -0.016 0.000 0.194 165 E C 2.037 178.727 176.600 0.149 0.000 0.997 165 E CA 1.446 57.957 56.400 0.185 0.000 0.801 165 E CB -0.184 29.581 29.700 0.109 0.000 0.746 165 E HN 0.478 nan 8.360 nan 0.000 0.450 166 K N 0.121 120.584 120.400 0.105 0.000 2.209 166 K HA -0.067 4.244 4.320 -0.016 0.000 0.204 166 K C 1.845 178.507 176.600 0.104 0.000 1.048 166 K CA 0.940 57.271 56.287 0.074 0.000 0.940 166 K CB 0.022 32.542 32.500 0.033 0.000 0.729 166 K HN 0.026 nan 8.250 nan 0.000 0.451 167 A N 0.323 123.249 122.820 0.176 0.000 2.238 167 A HA 0.209 4.520 4.320 -0.016 0.000 0.208 167 A C 1.269 178.994 177.584 0.234 0.000 1.177 167 A CA 0.807 52.982 52.037 0.230 0.000 0.804 167 A CB -0.140 19.055 19.000 0.325 0.000 0.823 167 A HN 0.410 nan 8.150 nan 0.000 0.482 168 G N -2.087 106.825 108.800 0.187 0.000 2.163 168 G HA2 -0.204 3.747 3.960 -0.016 0.000 0.213 168 G HA3 -0.204 3.747 3.960 -0.016 0.000 0.213 168 G C -0.049 174.833 174.900 -0.030 0.000 0.991 168 G CA -0.163 44.973 45.100 0.060 0.000 0.653 168 G HN 0.288 nan 8.290 nan 0.000 0.518 169 F N 1.323 121.312 119.950 0.064 0.000 2.389 169 F HA 0.577 5.096 4.527 -0.013 0.000 0.337 169 F C 0.971 176.775 175.800 0.007 0.000 1.112 169 F CA -0.119 57.889 58.000 0.013 0.000 1.192 169 F CB 0.876 39.863 39.000 -0.022 0.000 1.185 169 F HN 0.031 nan 8.300 nan 0.000 0.552 170 E N 2.012 122.295 120.200 0.138 0.000 2.187 170 E HA 0.323 4.664 4.350 -0.016 0.000 0.268 170 E C -0.817 175.826 176.600 0.073 0.000 0.896 170 E CA -1.036 55.416 56.400 0.086 0.000 0.766 170 E CB 1.500 31.226 29.700 0.043 0.000 1.142 170 E HN 0.433 nan 8.360 nan 0.000 0.408 171 R N 2.279 122.823 120.500 0.072 0.000 2.484 171 R HA -0.026 4.305 4.340 -0.016 0.000 0.293 171 R C 0.824 177.170 176.300 0.076 0.000 1.023 171 R CA 0.190 56.329 56.100 0.066 0.000 1.037 171 R CB 0.505 30.847 30.300 0.069 0.000 0.951 171 R HN 0.521 nan 8.270 nan 0.000 0.418 172 Q N 1.024 120.888 119.800 0.106 0.000 2.287 172 Q HA 0.227 4.558 4.340 -0.016 0.000 0.201 172 Q C 0.967 177.056 176.000 0.148 0.000 0.946 172 Q CA 0.953 56.846 55.803 0.149 0.000 0.868 172 Q CB 0.910 29.804 28.738 0.259 0.000 0.967 172 Q HN 0.888 nan 8.270 nan 0.000 0.516 173 G N -0.374 108.529 108.800 0.171 0.000 2.327 173 G HA2 0.142 4.092 3.960 -0.016 0.000 0.291 173 G HA3 0.142 4.092 3.960 -0.016 0.000 0.291 173 G C -1.364 173.629 174.900 0.156 0.000 1.290 173 G CA -0.714 44.467 45.100 0.135 0.000 0.857 173 G HN -0.087 nan 8.290 nan 0.000 0.520 174 T N 0.582 115.203 114.554 0.112 0.000 2.806 174 T HA 0.604 4.945 4.350 -0.016 0.000 0.290 174 T C 0.353 175.105 174.700 0.086 0.000 0.966 174 T CA 0.187 62.349 62.100 0.104 0.000 1.060 174 T CB 1.094 70.004 68.868 0.069 0.000 0.927 174 T HN 1.585 nan 8.240 nan 0.000 0.485 175 V N 0.850 120.823 119.914 0.098 0.000 2.823 175 V HA 0.732 4.843 4.120 -0.016 0.000 0.312 175 V C -0.068 176.019 176.094 -0.011 0.000 1.072 175 V CA -0.953 61.371 62.300 0.040 0.000 0.937 175 V CB 1.858 33.718 31.823 0.062 0.000 1.013 175 V HN 0.760 nan 8.190 nan 0.000 0.430 176 T N 3.594 118.099 114.554 -0.083 0.000 2.780 176 T HA 0.601 4.941 4.350 -0.016 0.000 0.294 176 T C 0.340 174.870 174.700 -0.284 0.000 0.949 176 T CA 0.301 62.313 62.100 -0.147 0.000 1.074 176 T CB 0.739 69.520 68.868 -0.143 0.000 0.910 176 T HN 1.253 nan 8.240 nan 0.000 0.501 177 T N 0.719 115.057 114.554 -0.360 0.000 2.926 177 T HA 0.502 4.843 4.350 -0.016 0.000 0.289 177 T C -2.139 172.115 174.700 -0.743 0.000 1.054 177 T CA -2.262 59.413 62.100 -0.708 0.000 1.015 177 T CB 1.499 69.949 68.868 -0.696 0.000 1.167 177 T HN 0.077 nan 8.240 nan 0.000 0.526 178 P HA 0.034 nan 4.420 nan 0.000 0.221 178 P C 0.326 177.370 177.300 -0.427 0.000 1.145 178 P CA 0.878 63.491 63.100 -0.812 0.000 0.795 178 P CB 0.011 31.049 31.700 -1.104 0.000 0.775 179 D N -0.933 119.250 120.400 -0.361 0.000 2.395 179 D HA 0.318 4.949 4.640 -0.016 0.000 0.226 179 D C 1.182 177.447 176.300 -0.059 0.000 1.146 179 D CA 0.470 54.434 54.000 -0.060 0.000 0.830 179 D CB -0.104 40.789 40.800 0.154 0.000 0.958 179 D HN 0.065 nan 8.370 nan 0.000 0.501 180 G N 1.525 110.245 108.800 -0.133 0.000 2.631 180 G HA2 -0.168 3.782 3.960 -0.016 0.000 0.504 180 G HA3 -0.168 3.782 3.960 -0.016 0.000 0.504 180 G C -2.725 172.136 174.900 -0.066 0.000 1.306 180 G CA -1.172 43.880 45.100 -0.079 0.000 0.897 180 G HN -0.030 nan 8.290 nan 0.000 0.520 181 P HA 0.486 nan 4.420 nan 0.000 0.269 181 P C -0.091 177.244 177.300 0.060 0.000 1.209 181 P CA 0.958 64.062 63.100 0.007 0.000 0.776 181 P CB 1.214 32.926 31.700 0.021 0.000 0.876 182 A N 2.512 125.392 122.820 0.099 0.000 2.498 182 A HA 0.517 4.827 4.320 -0.016 0.000 0.298 182 A C -0.893 176.800 177.584 0.181 0.000 1.075 182 A CA -0.721 51.413 52.037 0.162 0.000 0.714 182 A CB 1.393 20.539 19.000 0.245 0.000 1.299 182 A HN 0.263 nan 8.150 nan 0.000 0.407 183 V N 2.461 122.475 119.914 0.166 0.000 2.372 183 V HA 0.116 4.227 4.120 -0.016 0.000 0.261 183 V C -0.451 175.757 176.094 0.190 0.000 1.055 183 V CA -0.079 62.315 62.300 0.156 0.000 0.930 183 V CB -0.145 31.741 31.823 0.104 0.000 1.031 183 V HN 0.718 nan 8.190 nan 0.000 0.479 184 Y N 6.852 127.213 120.300 0.102 0.000 2.496 184 Y HA 0.453 4.993 4.550 -0.017 0.000 0.334 184 Y C 0.176 176.104 175.900 0.047 0.000 1.080 184 Y CA -0.132 58.025 58.100 0.094 0.000 1.355 184 Y CB 0.539 39.079 38.460 0.133 0.000 1.193 184 Y HN 0.559 nan 8.280 nan 0.000 0.523 185 M N 7.394 126.717 119.600 -0.462 0.000 2.464 185 M HA 0.591 5.062 4.480 -0.016 0.000 0.308 185 M C -1.230 174.878 176.300 -0.319 0.000 1.127 185 M CA -1.158 53.971 55.300 -0.285 0.000 0.913 185 M CB 2.128 34.613 32.600 -0.193 0.000 1.689 185 M HN 0.442 nan 8.290 nan 0.000 0.445 186 V N 0.365 120.231 119.914 -0.080 0.000 3.078 186 V HA 0.742 4.853 4.120 -0.016 0.000 0.311 186 V C -1.477 174.544 176.094 -0.121 0.000 1.138 186 V CA -0.578 61.680 62.300 -0.070 0.000 1.007 186 V CB 2.136 33.866 31.823 -0.155 0.000 1.045 186 V HN 1.007 nan 8.190 nan 0.000 0.432 187 Q N 1.878 121.483 119.800 -0.325 0.000 2.275 187 Q HA 0.567 4.897 4.340 -0.016 0.000 0.266 187 Q C -0.454 175.506 176.000 -0.066 0.000 1.002 187 Q CA -0.322 55.256 55.803 -0.374 0.000 0.761 187 Q CB 2.010 30.219 28.738 -0.882 0.000 1.255 187 Q HN 1.186 nan 8.270 nan 0.000 0.446 188 T N 0.068 114.607 114.554 -0.025 0.000 2.874 188 T HA 0.267 4.607 4.350 -0.016 0.000 0.281 188 T C 0.968 175.603 174.700 -0.109 0.000 0.994 188 T CA -0.588 61.522 62.100 0.016 0.000 1.015 188 T CB 1.550 70.403 68.868 -0.025 0.000 1.028 188 T HN 0.810 nan 8.240 nan 0.000 0.523 189 R N 0.366 120.718 120.500 -0.247 0.000 2.091 189 R HA -0.187 4.144 4.340 -0.016 0.000 0.238 189 R C 2.475 178.548 176.300 -0.379 0.000 1.136 189 R CA 1.955 57.617 56.100 -0.731 0.000 0.959 189 R CB -0.423 29.609 30.300 -0.446 0.000 0.856 189 R HN 0.904 nan 8.270 nan 0.000 0.437 190 Q N -0.236 119.450 119.800 -0.191 0.000 2.096 190 Q HA -0.189 4.142 4.340 -0.016 0.000 0.204 190 Q C 1.941 177.872 176.000 -0.116 0.000 0.982 190 Q CA 1.880 57.608 55.803 -0.126 0.000 0.850 190 Q CB -0.181 28.509 28.738 -0.080 0.000 0.901 190 Q HN 0.493 nan 8.270 nan 0.000 0.422 191 A N 0.308 123.067 122.820 -0.102 0.000 1.883 191 A HA -0.220 4.091 4.320 -0.016 0.000 0.217 191 A C 1.862 179.400 177.584 -0.076 0.000 1.186 191 A CA 1.482 53.472 52.037 -0.078 0.000 0.624 191 A CB -1.074 17.889 19.000 -0.061 0.000 0.822 191 A HN 0.635 nan 8.150 nan 0.000 0.444 192 F N 0.899 120.682 119.950 -0.278 0.000 2.134 192 F HA -0.158 4.360 4.527 -0.016 0.000 0.299 192 F C 2.175 177.843 175.800 -0.220 0.000 1.097 192 F CA 2.190 60.029 58.000 -0.269 0.000 1.264 192 F CB -0.326 38.363 39.000 -0.518 0.000 1.001 192 F HN 0.383 nan 8.300 nan 0.000 0.479 193 E N -0.106 119.975 120.200 -0.198 0.000 2.051 193 E HA -0.229 4.112 4.350 -0.016 0.000 0.192 193 E C 2.349 178.819 176.600 -0.216 0.000 0.991 193 E CA 1.402 57.674 56.400 -0.214 0.000 0.799 193 E CB -0.226 29.398 29.700 -0.127 0.000 0.748 193 E HN 0.402 nan 8.360 nan 0.000 0.449 194 R N 0.049 120.450 120.500 -0.164 0.000 2.096 194 R HA -0.090 4.241 4.340 -0.016 0.000 0.235 194 R C 2.328 178.540 176.300 -0.147 0.000 1.127 194 R CA 1.700 57.722 56.100 -0.130 0.000 0.968 194 R CB -0.284 29.959 30.300 -0.094 0.000 0.861 194 R HN 0.275 nan 8.270 nan 0.000 0.440 195 T N -1.939 112.502 114.554 -0.188 0.000 3.107 195 T HA 0.164 4.504 4.350 -0.016 0.000 0.249 195 T C 1.494 176.050 174.700 -0.240 0.000 1.096 195 T CA -0.224 61.769 62.100 -0.179 0.000 1.012 195 T CB 0.209 68.993 68.868 -0.141 0.000 0.977 195 T HN -0.074 nan 8.240 nan 0.000 0.527 196 R N 2.158 122.466 120.500 -0.319 0.000 2.148 196 R HA 0.166 4.497 4.340 -0.016 0.000 0.223 196 R C 1.233 177.421 176.300 -0.187 0.000 1.088 196 R CA 0.743 56.650 56.100 -0.322 0.000 0.985 196 R CB -0.528 29.553 30.300 -0.365 0.000 0.880 196 R HN 0.689 nan 8.270 nan 0.000 0.451 197 S N -1.377 114.235 115.700 -0.148 0.000 2.579 197 S HA 0.294 4.755 4.470 -0.016 0.000 0.272 197 S C -0.178 174.372 174.600 -0.083 0.000 1.141 197 S CA -0.939 57.201 58.200 -0.101 0.000 0.843 197 S CB 2.141 65.290 63.200 -0.085 0.000 1.122 197 S HN -0.078 nan 8.310 nan 0.000 0.468 198 D N 0.998 121.360 120.400 -0.064 0.000 2.363 198 D HA 0.214 4.845 4.640 -0.016 0.000 0.220 198 D C 1.230 177.503 176.300 -0.046 0.000 0.994 198 D CA 0.638 54.607 54.000 -0.051 0.000 0.890 198 D CB 0.084 40.860 40.800 -0.041 0.000 0.906 198 D HN 0.725 nan 8.370 nan 0.000 0.530 199 A N 0.000 122.791 122.820 -0.048 0.000 2.254 199 A HA 0.000 4.311 4.320 -0.016 0.000 0.244 199 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 199 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 199 A HN 0.000 nan 8.150 nan 0.000 0.486