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 3ihx_1_C DATA FIRST_RESID 11 DATA SEQUENCE RPVLTRARAS LPLVLYIDRF LGGVFSKRRI PKRTQFGPVE GPLVRGSELK DATA SEQUENCE DCYIHLKVXX XXXXXXXXXX XXDLWFELSD ETLCNWMMFV RPAQNHLEQN DATA SEQUENCE LVAYQYGHHV YYTTIKNVEP KQELKVWYAA SYAEFVNQ 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.304 176.300 0.007 0.000 0.893 11 R CA 0.000 56.103 56.100 0.005 0.000 0.921 11 R CB 0.000 30.303 30.300 0.005 0.000 0.687 12 P HA 0.187 nan 4.420 nan 0.000 0.276 12 P C -0.578 176.731 177.300 0.015 0.000 1.230 12 P CA -0.471 62.636 63.100 0.011 0.000 0.776 12 P CB 1.030 32.736 31.700 0.009 0.000 0.888 13 V N 4.156 124.081 119.914 0.018 0.000 2.432 13 V HA 0.165 4.285 4.120 0.000 0.000 0.271 13 V C 0.777 176.890 176.094 0.031 0.000 1.046 13 V CA -0.460 61.854 62.300 0.024 0.000 0.945 13 V CB 0.560 32.396 31.823 0.022 0.000 0.992 13 V HN 0.438 nan 8.190 nan 0.000 0.471 14 L N 4.033 125.279 121.223 0.038 0.000 2.416 14 L HA 0.460 4.800 4.340 0.000 0.000 0.262 14 L C 1.093 178.000 176.870 0.062 0.000 1.093 14 L CA -0.409 54.463 54.840 0.053 0.000 0.801 14 L CB 1.547 43.643 42.059 0.062 0.000 1.191 14 L HN 0.796 nan 8.230 nan 0.000 0.459 15 T N -1.807 112.796 114.554 0.081 0.000 2.900 15 T HA 0.063 4.413 4.350 0.000 0.000 0.307 15 T C 1.217 175.967 174.700 0.083 0.000 1.065 15 T CA -0.237 61.911 62.100 0.081 0.000 1.105 15 T CB 0.826 69.755 68.868 0.102 0.000 0.979 15 T HN 0.703 nan 8.240 nan 0.000 0.544 16 R N 1.706 122.239 120.500 0.054 0.000 2.162 16 R HA -0.277 4.063 4.340 0.000 0.000 0.245 16 R C 2.512 178.851 176.300 0.064 0.000 1.129 16 R CA 2.254 58.379 56.100 0.042 0.000 0.940 16 R CB -1.255 29.051 30.300 0.009 0.000 0.875 16 R HN 0.901 nan 8.270 nan 0.000 0.437 17 A N 0.519 123.368 122.820 0.049 0.000 1.978 17 A HA -0.167 4.153 4.320 0.000 0.000 0.220 17 A C 2.147 179.892 177.584 0.268 0.000 1.170 17 A CA 1.702 53.762 52.037 0.037 0.000 0.636 17 A CB -0.362 18.540 19.000 -0.165 0.000 0.810 17 A HN 0.467 nan 8.150 nan 0.000 0.448 18 R N -1.110 119.574 120.500 0.306 0.000 2.173 18 R HA 0.214 4.554 4.340 0.000 0.000 0.208 18 R C 2.197 178.608 176.300 0.184 0.000 1.035 18 R CA 0.754 57.047 56.100 0.322 0.000 1.004 18 R CB -0.184 30.263 30.300 0.245 0.000 0.917 18 R HN 0.445 nan 8.270 nan 0.000 0.462 19 A N 1.022 123.924 122.820 0.137 0.000 2.119 19 A HA -0.072 4.248 4.320 0.000 0.000 0.216 19 A C 1.970 179.609 177.584 0.092 0.000 1.152 19 A CA 1.224 53.315 52.037 0.090 0.000 0.708 19 A CB -0.150 18.891 19.000 0.068 0.000 0.805 19 A HN 0.327 nan 8.150 nan 0.000 0.460 20 S N -0.973 114.814 115.700 0.145 0.000 2.558 20 S HA 0.185 4.655 4.470 0.000 0.000 0.217 20 S C 0.467 175.153 174.600 0.144 0.000 0.975 20 S CA -0.255 58.056 58.200 0.184 0.000 0.912 20 S CB -0.569 62.781 63.200 0.249 0.000 0.776 20 S HN 0.286 nan 8.310 nan 0.000 0.526 21 L N 3.754 124.987 121.223 0.016 0.000 2.477 21 L HA 0.371 4.712 4.340 0.000 0.000 0.272 21 L C -2.506 174.145 176.870 -0.365 0.000 1.157 21 L CA -1.814 52.808 54.840 -0.365 0.000 0.889 21 L CB -0.288 41.690 42.059 -0.136 0.000 1.158 21 L HN -0.018 nan 8.230 nan 0.000 0.473 22 P HA -0.068 nan 4.420 nan 0.000 0.263 22 P C 0.845 178.040 177.300 -0.176 0.000 1.175 22 P CA 0.251 63.192 63.100 -0.265 0.000 0.761 22 P CB 0.479 32.038 31.700 -0.234 0.000 0.794 23 L N 3.339 124.516 121.223 -0.076 0.000 2.362 23 L HA -0.150 4.190 4.340 0.000 0.000 0.219 23 L C 2.300 179.165 176.870 -0.008 0.000 1.134 23 L CA 0.840 55.659 54.840 -0.036 0.000 0.807 23 L CB -0.614 41.436 42.059 -0.016 0.000 0.927 23 L HN 0.342 nan 8.230 nan 0.000 0.447 24 V N -0.580 119.335 119.914 0.001 0.000 3.444 24 V HA 0.010 4.131 4.120 0.000 0.000 0.271 24 V C 0.908 177.032 176.094 0.049 0.000 1.188 24 V CA 1.204 63.531 62.300 0.044 0.000 1.168 24 V CB -0.437 31.433 31.823 0.079 0.000 0.810 24 V HN 0.136 nan 8.190 nan 0.000 0.500 25 L N -0.761 120.454 121.223 -0.014 0.000 2.333 25 L HA 0.718 5.058 4.340 0.000 0.000 0.263 25 L C -0.709 176.193 176.870 0.052 0.000 1.014 25 L CA -1.353 53.456 54.840 -0.051 0.000 0.820 25 L CB 2.049 43.950 42.059 -0.262 0.000 1.352 25 L HN 0.391 nan 8.230 nan 0.000 0.421 26 Y N -0.449 119.850 120.300 -0.001 0.000 2.492 26 Y HA 0.724 5.274 4.550 0.001 0.000 0.346 26 Y C -0.987 174.950 175.900 0.061 0.000 0.997 26 Y CA -1.246 56.857 58.100 0.005 0.000 1.025 26 Y CB 1.049 39.501 38.460 -0.014 0.000 1.263 26 Y HN 0.322 nan 8.280 nan 0.000 0.454 27 I N 3.994 124.657 120.570 0.154 0.000 2.371 27 I HA 0.089 4.260 4.170 0.000 0.000 0.290 27 I C 0.077 176.275 176.117 0.136 0.000 1.028 27 I CA -0.228 61.105 61.300 0.054 0.000 1.345 27 I CB 0.628 38.547 38.000 -0.136 0.000 1.407 27 I HN 0.694 nan 8.210 nan 0.000 0.501 28 D N 5.835 126.316 120.400 0.134 0.000 2.417 28 D HA 0.050 4.690 4.640 0.000 0.000 0.250 28 D C 1.326 177.631 176.300 0.009 0.000 1.166 28 D CA 0.126 54.166 54.000 0.068 0.000 0.881 28 D CB 1.069 41.824 40.800 -0.076 0.000 1.164 28 D HN 0.662 nan 8.370 nan 0.000 0.467 29 R N 3.092 123.584 120.500 -0.013 0.000 2.105 29 R HA -0.163 4.177 4.340 0.000 0.000 0.239 29 R C 2.160 178.443 176.300 -0.030 0.000 1.135 29 R CA 2.423 58.503 56.100 -0.034 0.000 0.967 29 R CB -1.715 28.556 30.300 -0.049 0.000 0.861 29 R HN 0.558 nan 8.270 nan 0.000 0.442 30 F N -1.130 118.803 119.950 -0.027 0.000 2.514 30 F HA 0.472 5.000 4.527 0.000 0.000 0.281 30 F C 2.270 178.074 175.800 0.007 0.000 1.060 30 F CA 0.733 58.725 58.000 -0.014 0.000 1.397 30 F CB -0.199 38.790 39.000 -0.019 0.000 1.129 30 F HN 0.099 nan 8.300 nan 0.000 0.620 31 L N 0.102 121.337 121.223 0.021 0.000 2.209 31 L HA 0.491 4.831 4.340 0.000 0.000 0.207 31 L C 1.687 178.610 176.870 0.088 0.000 1.094 31 L CA 1.066 55.947 54.840 0.068 0.000 0.790 31 L CB -0.518 41.612 42.059 0.119 0.000 0.932 31 L HN 0.768 nan 8.230 nan 0.000 0.447 32 G N -1.494 107.352 108.800 0.077 0.000 2.681 32 G HA2 0.273 4.233 3.960 0.000 0.000 0.220 32 G HA3 0.273 4.233 3.960 0.000 0.000 0.220 32 G C 0.354 175.359 174.900 0.175 0.000 1.353 32 G CA -0.517 44.612 45.100 0.049 0.000 0.872 32 G HN 1.018 nan 8.290 nan 0.000 0.557 33 G N -2.942 105.930 108.800 0.119 0.000 2.888 33 G HA2 0.293 4.254 3.960 0.000 0.000 0.441 33 G HA3 0.293 4.254 3.960 0.000 0.000 0.441 33 G C -0.186 174.792 174.900 0.130 0.000 1.461 33 G CA 0.337 45.505 45.100 0.115 0.000 0.897 33 G HN 2.031 nan 8.290 nan 0.000 0.547 34 V N 0.940 120.855 119.914 0.003 0.000 2.459 34 V HA 0.784 4.904 4.120 0.000 0.000 0.295 34 V C -0.051 175.881 176.094 -0.271 0.000 1.029 34 V CA -0.411 61.881 62.300 -0.013 0.000 0.874 34 V CB 1.283 33.159 31.823 0.087 0.000 0.985 34 V HN 0.639 nan 8.190 nan 0.000 0.438 35 F N 1.059 120.728 119.950 -0.468 0.000 2.639 35 F HA 0.787 5.314 4.527 0.001 0.000 0.339 35 F C 0.719 176.216 175.800 -0.505 0.000 1.071 35 F CA -0.549 57.112 58.000 -0.565 0.000 0.994 35 F CB 1.556 39.969 39.000 -0.978 0.000 1.341 35 F HN 0.504 nan 8.300 nan 0.000 0.498 36 S N 0.331 115.992 115.700 -0.064 0.000 2.480 36 S HA 0.349 4.820 4.470 0.000 0.000 0.286 36 S C 0.758 175.482 174.600 0.207 0.000 1.180 36 S CA -0.574 57.650 58.200 0.040 0.000 1.075 36 S CB 0.626 63.871 63.200 0.076 0.000 0.996 36 S HN 0.694 nan 8.310 nan 0.000 0.487 37 K N 0.805 121.358 120.400 0.256 0.000 2.103 37 K HA 0.045 4.366 4.320 0.000 0.000 0.204 37 K C 1.592 178.294 176.600 0.169 0.000 1.052 37 K CA 1.575 58.038 56.287 0.293 0.000 0.945 37 K CB -0.029 32.590 32.500 0.200 0.000 0.722 37 K HN 0.811 nan 8.250 nan 0.000 0.443 38 R N 0.972 121.549 120.500 0.129 0.000 3.404 38 R HA 0.438 4.778 4.340 0.000 0.000 0.243 38 R C -0.824 175.530 176.300 0.090 0.000 1.474 38 R CA -0.589 55.567 56.100 0.094 0.000 1.018 38 R CB 0.058 30.399 30.300 0.069 0.000 1.568 38 R HN -0.016 nan 8.270 nan 0.000 0.498 39 R N -0.049 120.495 120.500 0.073 0.000 2.441 39 R HA 0.608 4.948 4.340 0.000 0.000 0.284 39 R C -0.571 175.777 176.300 0.080 0.000 1.070 39 R CA -0.259 55.884 56.100 0.071 0.000 1.047 39 R CB 0.684 31.017 30.300 0.055 0.000 1.016 39 R HN 0.538 nan 8.270 nan 0.000 0.477 40 I N 4.443 125.068 120.570 0.092 0.000 2.439 40 I HA 0.269 4.439 4.170 0.000 0.000 0.285 40 I C -2.094 174.077 176.117 0.089 0.000 1.021 40 I CA -2.562 58.803 61.300 0.108 0.000 1.091 40 I CB 2.171 40.279 38.000 0.182 0.000 1.242 40 I HN 0.333 nan 8.210 nan 0.000 0.439 41 P HA 0.068 nan 4.420 nan 0.000 0.269 41 P C -0.746 176.590 177.300 0.059 0.000 1.215 41 P CA -0.385 62.745 63.100 0.049 0.000 0.780 41 P CB 0.617 32.334 31.700 0.028 0.000 0.898 42 K N 2.289 122.722 120.400 0.056 0.000 2.234 42 K HA 0.072 4.392 4.320 0.000 0.000 0.251 42 K C 0.369 176.996 176.600 0.046 0.000 1.011 42 K CA -0.308 56.017 56.287 0.064 0.000 0.889 42 K CB 0.260 32.794 32.500 0.056 0.000 1.011 42 K HN 0.365 nan 8.250 nan 0.000 0.505 43 R N -1.998 118.534 120.500 0.054 0.000 3.922 43 R HA -0.137 4.203 4.340 0.000 0.000 0.447 43 R C -0.675 175.632 176.300 0.012 0.000 1.035 43 R CA 1.332 57.450 56.100 0.031 0.000 1.289 43 R CB -2.635 27.665 30.300 0.000 0.000 1.906 43 R HN 0.812 nan 8.270 nan 0.000 0.540 44 T N 1.746 116.310 114.554 0.017 0.000 2.834 44 T HA 0.115 4.465 4.350 0.000 0.000 0.298 44 T C 0.184 174.819 174.700 -0.108 0.000 0.966 44 T CA 0.019 62.068 62.100 -0.086 0.000 1.141 44 T CB 1.333 70.145 68.868 -0.094 0.000 0.905 44 T HN 0.139 nan 8.240 nan 0.000 0.535 45 Q N 3.209 122.886 119.800 -0.205 0.000 2.290 45 Q HA 0.475 4.815 4.340 0.000 0.000 0.259 45 Q C -1.475 174.390 176.000 -0.225 0.000 0.941 45 Q CA -0.540 55.209 55.803 -0.090 0.000 0.912 45 Q CB 0.576 29.269 28.738 -0.074 0.000 1.244 45 Q HN 0.520 nan 8.270 nan 0.000 0.441 46 F N 1.472 121.560 119.950 0.230 0.000 2.556 46 F HA 0.815 5.342 4.527 0.000 0.000 0.327 46 F C 0.864 176.779 175.800 0.191 0.000 1.059 46 F CA 0.524 58.686 58.000 0.269 0.000 0.953 46 F CB 2.314 41.556 39.000 0.402 0.000 1.227 46 F HN 0.836 nan 8.300 nan 0.000 0.478 47 G N 1.468 110.450 108.800 0.303 0.000 2.422 47 G HA2 0.089 4.049 3.960 0.000 0.000 0.607 47 G HA3 0.089 4.049 3.960 0.000 0.000 0.607 47 G C -3.261 171.529 174.900 -0.182 0.000 1.270 47 G CA -1.431 43.587 45.100 -0.137 0.000 0.992 47 G HN 0.481 nan 8.290 nan 0.000 0.499 48 P HA 0.489 nan 4.420 nan 0.000 0.274 48 P C 0.297 177.242 177.300 -0.593 0.000 1.231 48 P CA -0.594 62.062 63.100 -0.740 0.000 0.790 48 P CB 0.969 32.323 31.700 -0.575 0.000 0.951 49 V N 0.745 120.240 119.914 -0.700 0.000 2.617 49 V HA 0.341 4.461 4.120 0.000 0.000 0.304 49 V C 0.932 176.544 176.094 -0.803 0.000 1.040 49 V CA 0.731 62.518 62.300 -0.856 0.000 1.149 49 V CB -0.747 30.512 31.823 -0.941 0.000 0.914 49 V HN 0.772 nan 8.190 nan 0.000 0.487 50 E N 2.500 122.245 120.200 -0.758 0.000 2.272 50 E HA 0.801 5.151 4.350 0.000 0.000 0.269 50 E C -0.071 176.229 176.600 -0.499 0.000 0.877 50 E CA -0.175 55.926 56.400 -0.499 0.000 0.755 50 E CB 2.039 31.589 29.700 -0.251 0.000 1.192 50 E HN 1.461 nan 8.360 nan 0.000 0.422 51 G N 0.928 109.584 108.800 -0.240 0.000 2.320 51 G HA2 0.588 4.549 3.960 0.000 0.000 0.296 51 G HA3 0.588 4.549 3.960 0.000 0.000 0.296 51 G C -3.148 171.863 174.900 0.186 0.000 1.306 51 G CA -0.212 44.834 45.100 -0.089 0.000 0.836 51 G HN 0.627 nan 8.290 nan 0.000 0.517 52 P HA 0.566 nan 4.420 nan 0.000 0.276 52 P C -0.475 176.918 177.300 0.155 0.000 1.244 52 P CA -0.481 62.693 63.100 0.123 0.000 0.801 52 P CB 0.891 32.623 31.700 0.053 0.000 1.006 53 L N 1.696 122.933 121.223 0.023 0.000 2.295 53 L HA 0.617 4.958 4.340 0.000 0.000 0.285 53 L C 0.084 176.942 176.870 -0.019 0.000 1.035 53 L CA -0.729 54.053 54.840 -0.096 0.000 0.806 53 L CB 1.291 43.230 42.059 -0.201 0.000 1.214 53 L HN 0.191 nan 8.230 nan 0.000 0.426 54 V N -0.721 119.209 119.914 0.026 0.000 3.114 54 V HA 0.586 4.706 4.120 0.000 0.000 0.308 54 V C 0.578 176.743 176.094 0.118 0.000 1.168 54 V CA -0.723 61.611 62.300 0.057 0.000 1.015 54 V CB 1.506 33.360 31.823 0.052 0.000 1.050 54 V HN 0.706 nan 8.190 nan 0.000 0.433 55 R N 0.677 121.220 120.500 0.072 0.000 2.285 55 R HA 0.432 4.772 4.340 0.000 0.000 0.213 55 R C 1.859 178.204 176.300 0.076 0.000 1.068 55 R CA 2.255 58.410 56.100 0.092 0.000 1.004 55 R CB -1.256 29.064 30.300 0.032 0.000 0.873 55 R HN 2.684 nan 8.270 nan 0.000 0.467 56 G N -2.003 106.740 108.800 -0.095 0.000 2.491 56 G HA2 -0.318 3.642 3.960 0.000 0.000 0.203 56 G HA3 -0.318 3.642 3.960 0.000 0.000 0.203 56 G C 1.680 176.319 174.900 -0.436 0.000 1.052 56 G CA 0.882 45.670 45.100 -0.520 0.000 0.675 56 G HN 1.172 nan 8.290 nan 0.000 0.504 57 S N 0.593 116.156 115.700 -0.229 0.000 2.428 57 S HA 0.336 4.806 4.470 0.000 0.000 0.230 57 S C 1.735 176.245 174.600 -0.150 0.000 1.014 57 S CA 2.015 60.110 58.200 -0.174 0.000 0.957 57 S CB -0.320 62.818 63.200 -0.103 0.000 0.784 57 S HN 1.667 nan 8.310 nan 0.000 0.499 58 E N 1.168 121.294 120.200 -0.123 0.000 2.321 58 E HA 0.511 4.861 4.350 0.000 0.000 0.189 58 E C 0.174 176.733 176.600 -0.068 0.000 1.125 58 E CA -0.092 56.265 56.400 -0.072 0.000 1.005 58 E CB -0.764 28.917 29.700 -0.031 0.000 1.140 58 E HN 0.667 nan 8.360 nan 0.000 0.457 59 L N 1.163 122.291 121.223 -0.158 0.000 2.295 59 L HA 0.397 4.738 4.340 0.000 0.000 0.285 59 L C 0.255 177.054 176.870 -0.118 0.000 1.035 59 L CA -1.186 53.565 54.840 -0.149 0.000 0.806 59 L CB 1.716 43.468 42.059 -0.510 0.000 1.214 59 L HN 0.040 nan 8.230 nan 0.000 0.426 60 K N 1.310 121.686 120.400 -0.040 0.000 2.132 60 K HA 0.100 4.420 4.320 0.000 0.000 0.240 60 K C 0.117 176.551 176.600 -0.276 0.000 1.036 60 K CA -0.248 55.968 56.287 -0.118 0.000 0.888 60 K CB 0.560 33.056 32.500 -0.006 0.000 1.071 60 K HN 0.427 nan 8.250 nan 0.000 0.502 61 D N -0.113 120.164 120.400 -0.205 0.000 2.402 61 D HA 0.074 4.714 4.640 0.000 0.000 0.216 61 D C 0.550 176.708 176.300 -0.237 0.000 1.128 61 D CA 0.112 53.993 54.000 -0.199 0.000 0.833 61 D CB -0.010 40.729 40.800 -0.101 0.000 0.971 61 D HN 0.307 nan 8.370 nan 0.000 0.503 62 C N 0.316 119.444 119.300 -0.287 0.000 2.673 62 C HA 0.123 4.583 4.460 0.000 0.000 0.264 62 C C 0.622 175.609 174.990 -0.004 0.000 1.304 62 C CA -0.358 58.604 59.018 -0.092 0.000 1.727 62 C CB -1.444 26.323 27.740 0.045 0.000 1.932 62 C HN 0.281 nan 8.230 nan 0.000 0.563 63 Y N -1.803 118.544 120.300 0.079 0.000 2.605 63 Y HA 0.671 5.222 4.550 0.001 0.000 0.343 63 Y C -0.324 175.616 175.900 0.066 0.000 1.036 63 Y CA -2.327 55.821 58.100 0.079 0.000 1.065 63 Y CB 0.034 38.549 38.460 0.092 0.000 1.288 63 Y HN -0.045 nan 8.280 nan 0.000 0.481 64 I N 3.274 123.994 120.570 0.250 0.000 2.775 64 I HA -0.046 4.124 4.170 0.000 0.000 0.290 64 I C -0.560 175.805 176.117 0.413 0.000 1.203 64 I CA 0.240 61.615 61.300 0.126 0.000 1.433 64 I CB 0.259 38.242 38.000 -0.028 0.000 1.354 64 I HN 0.672 nan 8.210 nan 0.000 0.579 65 H N 8.011 127.253 119.070 0.286 0.000 2.652 65 H HA 0.412 4.968 4.556 0.000 0.000 0.298 65 H C -0.547 175.151 175.328 0.618 0.000 1.076 65 H CA -0.434 55.875 56.048 0.434 0.000 1.360 65 H CB 0.733 30.629 29.762 0.223 0.000 1.421 65 H HN 0.432 nan 8.280 nan 0.000 0.464 66 L N 2.377 124.059 121.223 0.764 0.000 2.322 66 L HA 0.479 4.819 4.340 0.000 0.000 0.281 66 L C 0.765 177.812 176.870 0.296 0.000 1.014 66 L CA -0.926 54.284 54.840 0.615 0.000 0.815 66 L CB 0.961 43.398 42.059 0.630 0.000 1.247 66 L HN 0.534 nan 8.230 nan 0.000 0.421 67 K N 2.543 122.833 120.400 -0.184 0.000 2.118 67 K HA 0.916 5.236 4.320 0.000 0.000 0.264 67 K C -0.339 176.126 176.600 -0.225 0.000 1.000 67 K CA 0.268 56.059 56.287 -0.826 0.000 0.929 67 K CB 1.361 33.012 32.500 -1.416 0.000 1.021 67 K HN 0.626 nan 8.250 nan 0.000 0.463 84 L N 0.445 121.499 121.223 -0.283 0.000 2.303 84 L HA 0.613 4.953 4.340 0.000 0.000 0.266 84 L C -0.853 175.737 176.870 -0.467 0.000 1.011 84 L CA -0.851 53.858 54.840 -0.220 0.000 0.818 84 L CB 1.892 43.873 42.059 -0.131 0.000 1.326 84 L HN -0.007 nan 8.230 nan 0.000 0.435 85 W N -0.644 120.525 121.300 -0.217 0.000 2.882 85 W HA 0.515 5.175 4.660 0.000 0.000 0.345 85 W C -0.865 175.525 176.519 -0.215 0.000 1.125 85 W CA -0.326 56.901 57.345 -0.198 0.000 1.167 85 W CB 0.939 30.331 29.460 -0.113 0.000 1.431 85 W HN -0.028 nan 8.180 nan 0.000 0.543 86 F N 1.905 121.992 119.950 0.230 0.000 2.420 86 F HA 0.209 4.737 4.527 0.000 0.000 0.352 86 F C 0.586 176.385 175.800 -0.001 0.000 1.108 86 F CA -0.877 57.158 58.000 0.059 0.000 1.162 86 F CB 0.870 39.861 39.000 -0.015 0.000 1.118 86 F HN 0.166 nan 8.300 nan 0.000 0.510 87 E N 4.454 124.741 120.200 0.146 0.000 2.001 87 E HA 0.275 4.625 4.350 0.000 0.000 0.279 87 E C -0.766 175.680 176.600 -0.256 0.000 1.045 87 E CA 0.122 56.514 56.400 -0.013 0.000 0.833 87 E CB 0.158 29.891 29.700 0.055 0.000 1.077 87 E HN 0.668 nan 8.360 nan 0.000 0.397 88 L N 3.961 124.697 121.223 -0.813 0.000 2.978 88 L HA 0.218 4.558 4.340 0.000 0.000 0.239 88 L C 0.787 177.389 176.870 -0.447 0.000 1.293 88 L CA -0.055 54.331 54.840 -0.757 0.000 1.085 88 L CB -0.013 41.477 42.059 -0.948 0.000 1.432 88 L HN 0.490 nan 8.230 nan 0.000 0.512 89 S N -1.257 114.334 115.700 -0.182 0.000 2.412 89 S HA -0.024 4.446 4.470 0.000 0.000 0.223 89 S C 0.506 175.096 174.600 -0.017 0.000 1.048 89 S CA 0.220 58.424 58.200 0.008 0.000 0.954 89 S CB 0.131 63.388 63.200 0.096 0.000 0.840 89 S HN 0.417 nan 8.310 nan 0.000 0.503 90 D N 1.184 121.556 120.400 -0.046 0.000 2.280 90 D HA 0.241 4.881 4.640 0.000 0.000 0.243 90 D C 0.469 176.732 176.300 -0.062 0.000 1.129 90 D CA -0.037 53.948 54.000 -0.025 0.000 0.848 90 D CB 0.936 41.727 40.800 -0.016 0.000 1.107 90 D HN 0.138 nan 8.370 nan 0.000 0.471 91 E N 1.978 122.166 120.200 -0.020 0.000 2.418 91 E HA -0.080 4.270 4.350 0.000 0.000 0.197 91 E C 1.702 178.296 176.600 -0.010 0.000 1.026 91 E CA 0.996 57.381 56.400 -0.025 0.000 0.862 91 E CB 0.129 29.898 29.700 0.116 0.000 0.799 91 E HN 0.705 nan 8.360 nan 0.000 0.518 92 T N -0.291 114.262 114.554 -0.001 0.000 3.088 92 T HA 0.180 4.530 4.350 0.000 0.000 0.259 92 T C 1.630 176.320 174.700 -0.016 0.000 1.122 92 T CA 1.186 63.289 62.100 0.003 0.000 1.095 92 T CB -0.204 68.672 68.868 0.014 0.000 0.930 92 T HN 0.124 nan 8.240 nan 0.000 0.508 93 L N -0.847 120.352 121.223 -0.040 0.000 2.966 93 L HA 0.588 4.928 4.340 0.000 0.000 0.262 93 L C 0.765 177.583 176.870 -0.088 0.000 1.165 93 L CA -0.427 54.385 54.840 -0.046 0.000 0.978 93 L CB -0.956 41.085 42.059 -0.029 0.000 1.337 93 L HN 0.470 nan 8.230 nan 0.000 0.563 94 C N 0.624 119.841 119.300 -0.139 0.000 2.614 94 C HA 0.729 5.189 4.460 0.000 0.000 0.320 94 C C 0.607 175.456 174.990 -0.235 0.000 1.200 94 C CA -0.963 57.915 59.018 -0.233 0.000 1.700 94 C CB 1.631 29.172 27.740 -0.331 0.000 2.275 94 C HN 0.798 nan 8.230 nan 0.000 0.492 95 N N 1.253 119.773 118.700 -0.300 0.000 2.322 95 N HA 0.090 4.830 4.740 0.000 0.000 0.270 95 N C 1.120 176.432 175.510 -0.330 0.000 1.286 95 N CA -0.661 52.243 53.050 -0.243 0.000 0.948 95 N CB 0.183 38.522 38.487 -0.247 0.000 1.164 95 N HN 0.953 nan 8.380 nan 0.000 0.551 96 W N -1.037 120.152 121.300 -0.185 0.000 2.387 96 W HA -0.094 4.566 4.660 0.001 0.000 0.272 96 W C 0.987 177.378 176.519 -0.213 0.000 1.224 96 W CA 0.396 57.662 57.345 -0.133 0.000 1.210 96 W CB -1.016 28.471 29.460 0.046 0.000 1.125 96 W HN 0.367 nan 8.180 nan 0.000 0.572 97 M N 1.499 120.375 119.600 -1.208 0.000 2.446 97 M HA -0.185 4.296 4.480 0.000 0.000 0.263 97 M C 2.463 178.424 176.300 -0.565 0.000 1.066 97 M CA 2.040 56.629 55.300 -1.185 0.000 1.087 97 M CB -0.544 31.138 32.600 -1.530 0.000 1.406 97 M HN 0.076 nan 8.290 nan 0.000 0.459 98 M N -1.186 118.068 119.600 -0.576 0.000 2.260 98 M HA -0.185 4.296 4.480 0.000 0.000 0.261 98 M C 0.868 177.011 176.300 -0.261 0.000 1.066 98 M CA 1.816 56.831 55.300 -0.475 0.000 1.082 98 M CB -0.650 31.571 32.600 -0.633 0.000 1.388 98 M HN 0.057 nan 8.290 nan 0.000 0.419 99 F N 1.058 121.009 119.950 0.002 0.000 2.789 99 F HA 0.268 4.796 4.527 0.000 0.000 0.300 99 F C 0.617 176.462 175.800 0.075 0.000 1.132 99 F CA -0.517 57.527 58.000 0.074 0.000 1.404 99 F CB -0.454 38.623 39.000 0.128 0.000 1.114 99 F HN -0.141 nan 8.300 nan 0.000 0.584 100 V N 2.646 122.684 119.914 0.207 0.000 2.427 100 V HA 0.145 4.265 4.120 0.000 0.000 0.268 100 V C 0.724 176.881 176.094 0.105 0.000 1.046 100 V CA -0.840 61.554 62.300 0.157 0.000 0.970 100 V CB 0.241 32.184 31.823 0.199 0.000 1.001 100 V HN 0.075 nan 8.190 nan 0.000 0.476 101 R N 5.665 126.198 120.500 0.055 0.000 2.641 101 R HA 0.287 4.628 4.340 0.000 0.000 0.269 101 R C -2.412 173.897 176.300 0.014 0.000 1.074 101 R CA -1.427 54.698 56.100 0.042 0.000 1.133 101 R CB 0.510 30.817 30.300 0.011 0.000 1.029 101 R HN 0.441 nan 8.270 nan 0.000 0.488 102 P HA 0.109 nan 4.420 nan 0.000 0.278 102 P C -1.015 176.292 177.300 0.012 0.000 1.238 102 P CA -0.362 62.778 63.100 0.067 0.000 0.794 102 P CB 0.932 32.735 31.700 0.172 0.000 0.955 103 A N 2.841 125.662 122.820 0.002 0.000 2.462 103 A HA 0.080 4.400 4.320 0.000 0.000 0.243 103 A C 0.951 178.372 177.584 -0.272 0.000 1.076 103 A CA 0.132 52.104 52.037 -0.109 0.000 0.773 103 A CB -0.235 18.710 19.000 -0.093 0.000 1.010 103 A HN 0.605 nan 8.150 nan 0.000 0.493 104 Q N 0.154 119.797 119.800 -0.261 0.000 2.317 104 Q HA 0.088 4.429 4.340 0.000 0.000 0.220 104 Q C -0.636 175.159 176.000 -0.341 0.000 0.873 104 Q CA 0.532 56.140 55.803 -0.326 0.000 0.936 104 Q CB 0.246 28.864 28.738 -0.199 0.000 1.105 104 Q HN 0.963 nan 8.270 nan 0.000 0.520 105 N N -2.824 115.697 118.700 -0.298 0.000 2.708 105 N HA 0.133 4.873 4.740 0.000 0.000 0.257 105 N C -0.456 174.909 175.510 -0.242 0.000 1.373 105 N CA -0.663 52.224 53.050 -0.272 0.000 0.843 105 N CB 0.299 38.710 38.487 -0.127 0.000 1.503 105 N HN -0.171 nan 8.380 nan 0.000 0.504 106 H N -0.492 118.527 119.070 -0.084 0.000 2.387 106 H HA -0.067 4.490 4.556 0.000 0.000 0.299 106 H C 2.060 177.371 175.328 -0.029 0.000 1.099 106 H CA 2.798 58.819 56.048 -0.045 0.000 1.315 106 H CB -0.258 29.488 29.762 -0.026 0.000 1.380 106 H HN 0.516 nan 8.280 nan 0.000 0.513 107 L N 1.286 122.558 121.223 0.082 0.000 1.989 107 L HA -0.203 4.138 4.340 0.000 0.000 0.211 107 L C 2.331 179.211 176.870 0.017 0.000 1.071 107 L CA 2.579 57.445 54.840 0.042 0.000 0.749 107 L CB -1.514 40.558 42.059 0.023 0.000 0.890 107 L HN 0.681 nan 8.230 nan 0.000 0.431 108 E N -0.533 119.658 120.200 -0.015 0.000 2.285 108 E HA -0.132 4.218 4.350 0.000 0.000 0.194 108 E C 1.452 178.036 176.600 -0.027 0.000 0.997 108 E CA 0.213 56.595 56.400 -0.029 0.000 0.845 108 E CB -0.210 29.459 29.700 -0.052 0.000 0.782 108 E HN 0.831 nan 8.360 nan 0.000 0.491 109 Q N 1.673 121.461 119.800 -0.020 0.000 2.271 109 Q HA -0.007 4.333 4.340 0.000 0.000 0.273 109 Q C -0.435 175.584 176.000 0.032 0.000 1.051 109 Q CA 0.397 56.200 55.803 0.000 0.000 0.901 109 Q CB 0.411 29.159 28.738 0.017 0.000 1.174 109 Q HN 0.335 nan 8.270 nan 0.000 0.385 110 N N 4.032 122.748 118.700 0.028 0.000 2.160 110 N HA 0.219 4.959 4.740 0.000 0.000 0.226 110 N C -0.966 174.595 175.510 0.086 0.000 1.256 110 N CA -0.116 52.968 53.050 0.056 0.000 0.890 110 N CB 0.579 39.093 38.487 0.045 0.000 1.116 110 N HN 0.334 nan 8.380 nan 0.000 0.517 111 L N 0.720 121.985 121.223 0.070 0.000 2.408 111 L HA 0.634 4.974 4.340 0.000 0.000 0.268 111 L C -0.765 176.154 176.870 0.080 0.000 0.986 111 L CA -1.469 53.428 54.840 0.096 0.000 0.820 111 L CB 2.643 44.732 42.059 0.050 0.000 1.303 111 L HN -0.065 nan 8.230 nan 0.000 0.411 112 V N 0.051 120.066 119.914 0.168 0.000 2.435 112 V HA 0.882 5.002 4.120 0.000 0.000 0.290 112 V C 0.211 176.465 176.094 0.266 0.000 1.030 112 V CA -0.609 61.817 62.300 0.210 0.000 0.881 112 V CB 1.312 33.298 31.823 0.271 0.000 0.983 112 V HN 0.793 nan 8.190 nan 0.000 0.445 113 A N 5.232 128.149 122.820 0.162 0.000 2.310 113 A HA 0.938 5.258 4.320 0.000 0.000 0.299 113 A C -0.595 177.186 177.584 0.327 0.000 1.147 113 A CA -0.392 51.775 52.037 0.217 0.000 0.818 113 A CB 0.458 19.530 19.000 0.120 0.000 1.096 113 A HN 1.816 nan 8.150 nan 0.000 0.495 114 Y N -1.395 118.861 120.300 -0.074 0.000 2.713 114 Y HA 0.622 5.172 4.550 0.000 0.000 0.335 114 Y C -0.823 174.879 175.900 -0.331 0.000 1.222 114 Y CA -1.063 56.806 58.100 -0.385 0.000 1.061 114 Y CB 0.850 39.320 38.460 0.017 0.000 1.314 114 Y HN 0.647 nan 8.280 nan 0.000 0.453 115 Q N 0.745 120.441 119.800 -0.173 0.000 2.245 115 Q HA 0.317 4.657 4.340 0.000 0.000 0.256 115 Q C -1.294 174.918 176.000 0.353 0.000 0.942 115 Q CA -0.622 55.202 55.803 0.035 0.000 0.896 115 Q CB 1.521 30.261 28.738 0.003 0.000 1.272 115 Q HN 0.887 nan 8.270 nan 0.000 0.442 116 Y N 2.263 122.724 120.300 0.268 0.000 2.697 116 Y HA 0.403 4.953 4.550 0.000 0.000 0.268 116 Y C 0.724 176.719 175.900 0.158 0.000 1.092 116 Y CA 1.121 59.369 58.100 0.246 0.000 1.304 116 Y CB 0.500 39.086 38.460 0.210 0.000 1.446 116 Y HN 0.682 nan 8.280 nan 0.000 0.491 117 G N -1.633 107.235 108.800 0.112 0.000 3.157 117 G HA2 0.172 4.133 3.960 0.000 0.000 0.206 117 G HA3 0.172 4.133 3.960 0.000 0.000 0.206 117 G C 0.750 175.627 174.900 -0.039 0.000 1.903 117 G CA 0.369 45.444 45.100 -0.043 0.000 0.771 117 G HN 0.473 nan 8.290 nan 0.000 0.750 118 H N -0.613 118.402 119.070 -0.092 0.000 2.556 118 H HA 0.427 4.983 4.556 0.000 0.000 0.268 118 H C 0.433 175.478 175.328 -0.472 0.000 0.996 118 H CA 0.643 56.500 56.048 -0.318 0.000 1.157 118 H CB -0.681 nan 29.762 nan 0.000 1.355 118 H HN 0.557 nan 8.280 nan 0.000 0.597 119 H N -1.773 117.334 119.070 0.060 0.000 2.679 119 H HA 0.568 5.125 4.556 0.000 0.000 0.367 119 H C -0.895 174.373 175.328 -0.100 0.000 1.162 119 H CA -0.844 55.177 56.048 -0.046 0.000 1.181 119 H CB 2.414 32.081 29.762 -0.159 0.000 1.693 119 H HN 0.208 nan 8.280 nan 0.000 0.538 120 V N 3.298 123.139 119.914 -0.121 0.000 2.407 120 V HA 0.225 4.345 4.120 0.000 0.000 0.278 120 V C -0.731 175.031 176.094 -0.553 0.000 1.037 120 V CA -0.435 61.726 62.300 -0.233 0.000 0.900 120 V CB -0.035 31.751 31.823 -0.062 0.000 0.983 120 V HN 0.632 nan 8.190 nan 0.000 0.459 121 Y N 3.206 123.238 120.300 -0.447 0.000 2.621 121 Y HA 0.681 5.231 4.550 0.000 0.000 0.334 121 Y C -0.695 175.095 175.900 -0.184 0.000 1.074 121 Y CA -0.981 56.874 58.100 -0.408 0.000 1.149 121 Y CB 1.764 39.941 38.460 -0.471 0.000 1.302 121 Y HN 0.430 nan 8.280 nan 0.000 0.501 122 Y N 0.310 120.638 120.300 0.047 0.000 2.331 122 Y HA 0.462 5.012 4.550 0.000 0.000 0.334 122 Y C -0.237 175.857 175.900 0.322 0.000 0.960 122 Y CA -1.798 56.385 58.100 0.138 0.000 1.130 122 Y CB 1.740 40.268 38.460 0.112 0.000 1.164 122 Y HN 0.446 nan 8.280 nan 0.000 0.458 123 T N 2.056 116.904 114.554 0.490 0.000 2.856 123 T HA 0.391 4.741 4.350 0.000 0.000 0.283 123 T C -0.170 174.723 174.700 0.322 0.000 1.008 123 T CA -0.849 61.497 62.100 0.411 0.000 0.997 123 T CB 1.140 70.246 68.868 0.397 0.000 0.992 123 T HN 0.559 nan 8.240 nan 0.000 0.454 124 T N 0.519 115.243 114.554 0.282 0.000 2.814 124 T HA 0.331 4.681 4.350 0.000 0.000 0.297 124 T C 1.273 176.063 174.700 0.150 0.000 0.956 124 T CA -0.592 61.640 62.100 0.220 0.000 1.123 124 T CB -0.209 68.790 68.868 0.218 0.000 0.902 124 T HN 0.625 nan 8.240 nan 0.000 0.528 125 I N -1.261 119.387 120.570 0.130 0.000 3.956 125 I HA 0.451 4.621 4.170 0.000 0.000 0.333 125 I C 0.130 176.296 176.117 0.080 0.000 1.302 125 I CA -0.702 60.658 61.300 0.100 0.000 1.122 125 I CB -0.109 37.955 38.000 0.106 0.000 1.013 125 I HN 0.416 nan 8.210 nan 0.000 0.405 126 K N 0.616 121.065 120.400 0.082 0.000 2.522 126 K HA 0.408 4.728 4.320 0.000 0.000 0.275 126 K C -1.068 175.574 176.600 0.070 0.000 1.006 126 K CA -0.927 55.400 56.287 0.066 0.000 0.890 126 K CB 0.897 33.433 32.500 0.060 0.000 1.475 126 K HN -0.162 nan 8.250 nan 0.000 0.441 127 N N 1.272 120.007 118.700 0.058 0.000 2.438 127 N HA 0.066 4.806 4.740 0.000 0.000 0.267 127 N C -0.736 174.812 175.510 0.063 0.000 1.222 127 N CA 0.010 53.096 53.050 0.059 0.000 0.930 127 N CB 0.613 39.128 38.487 0.047 0.000 1.083 127 N HN 0.220 nan 8.380 nan 0.000 0.476 128 V N 3.231 123.190 119.914 0.076 0.000 2.432 128 V HA 0.107 4.228 4.120 0.000 0.000 0.271 128 V C 0.745 176.882 176.094 0.071 0.000 1.046 128 V CA -0.511 61.832 62.300 0.071 0.000 0.945 128 V CB 0.835 32.707 31.823 0.081 0.000 0.992 128 V HN 0.452 nan 8.190 nan 0.000 0.471 129 E N 5.926 126.166 120.200 0.066 0.000 2.312 129 E HA 0.419 4.769 4.350 0.000 0.000 0.259 129 E C -2.463 174.191 176.600 0.091 0.000 1.122 129 E CA -2.220 54.222 56.400 0.071 0.000 0.922 129 E CB 0.777 30.514 29.700 0.061 0.000 1.109 129 E HN 0.383 nan 8.360 nan 0.000 0.442 130 P HA 0.105 nan 4.420 nan 0.000 0.274 130 P C 0.021 177.420 177.300 0.164 0.000 1.231 130 P CA 0.700 63.879 63.100 0.131 0.000 0.790 130 P CB 0.285 32.052 31.700 0.112 0.000 0.951 131 K N -0.599 119.949 120.400 0.247 0.000 3.547 131 K HA -0.248 4.073 4.320 0.000 0.000 0.309 131 K C 0.473 177.309 176.600 0.394 0.000 1.324 131 K CA 1.517 57.991 56.287 0.313 0.000 0.988 131 K CB -2.875 29.747 32.500 0.204 0.000 1.261 131 K HN 0.695 nan 8.250 nan 0.000 0.444 132 Q N -0.096 119.861 119.800 0.261 0.000 2.259 132 Q HA 0.394 4.734 4.340 0.000 0.000 0.246 132 Q C 0.016 176.022 176.000 0.010 0.000 0.920 132 Q CA -0.442 55.458 55.803 0.162 0.000 0.895 132 Q CB 1.288 30.070 28.738 0.073 0.000 1.220 132 Q HN 0.621 nan 8.270 nan 0.000 0.439 133 E N 1.638 121.670 120.200 -0.279 0.000 2.319 133 E HA 0.261 4.611 4.350 0.000 0.000 0.268 133 E C -0.995 175.359 176.600 -0.411 0.000 1.050 133 E CA -0.398 55.493 56.400 -0.848 0.000 0.878 133 E CB 0.750 29.868 29.700 -0.970 0.000 1.066 133 E HN 0.412 nan 8.360 nan 0.000 0.406 134 L N 3.998 124.985 121.223 -0.393 0.000 2.276 134 L HA 0.410 4.750 4.340 0.000 0.000 0.286 134 L C -0.169 176.610 176.870 -0.152 0.000 1.061 134 L CA -0.267 54.458 54.840 -0.192 0.000 0.807 134 L CB 0.830 42.803 42.059 -0.143 0.000 1.177 134 L HN 0.390 nan 8.230 nan 0.000 0.429 135 K N 2.963 123.303 120.400 -0.100 0.000 2.427 135 K HA 0.609 4.929 4.320 0.000 0.000 0.252 135 K C -1.366 175.192 176.600 -0.071 0.000 0.931 135 K CA -0.672 55.566 56.287 -0.083 0.000 0.793 135 K CB 3.367 35.816 32.500 -0.085 0.000 1.211 135 K HN 0.258 nan 8.250 nan 0.000 0.426 136 V N 3.233 123.080 119.914 -0.113 0.000 2.667 136 V HA 0.605 4.726 4.120 0.000 0.000 0.308 136 V C -1.374 174.708 176.094 -0.020 0.000 1.048 136 V CA -0.467 61.710 62.300 -0.204 0.000 0.928 136 V CB 1.376 32.793 31.823 -0.677 0.000 1.004 136 V HN 0.854 nan 8.190 nan 0.000 0.444 137 W N 4.392 125.532 121.300 -0.267 0.000 3.018 137 W HA 0.492 5.152 4.660 0.000 0.000 0.352 137 W C -1.561 174.892 176.519 -0.110 0.000 1.230 137 W CA -0.936 56.245 57.345 -0.274 0.000 1.162 137 W CB 1.779 31.153 29.460 -0.143 0.000 1.483 137 W HN 0.555 nan 8.180 nan 0.000 0.584 138 Y N 1.667 121.773 120.300 -0.323 0.000 2.379 138 Y HA 0.373 4.923 4.550 0.001 0.000 0.337 138 Y C 0.989 176.990 175.900 0.169 0.000 1.238 138 Y CA -0.098 57.966 58.100 -0.060 0.000 1.405 138 Y CB 0.328 38.602 38.460 -0.311 0.000 1.310 138 Y HN 0.270 nan 8.280 nan 0.000 0.569 139 A N 1.515 124.604 122.820 0.448 0.000 2.304 139 A HA 0.557 4.878 4.320 0.000 0.000 0.271 139 A C 1.325 179.084 177.584 0.292 0.000 1.091 139 A CA -0.081 52.156 52.037 0.333 0.000 0.812 139 A CB 0.185 19.362 19.000 0.294 0.000 1.056 139 A HN 1.006 nan 8.150 nan 0.000 0.489 140 A N 1.163 124.115 122.820 0.219 0.000 1.903 140 A HA -0.077 4.243 4.320 0.000 0.000 0.219 140 A C 2.492 180.169 177.584 0.154 0.000 1.191 140 A CA 3.179 55.322 52.037 0.175 0.000 0.638 140 A CB -1.331 17.751 19.000 0.136 0.000 0.823 140 A HN 1.624 nan 8.150 nan 0.000 0.451 141 S N -2.152 113.645 115.700 0.162 0.000 2.387 141 S HA -0.079 4.391 4.470 0.000 0.000 0.226 141 S C 1.953 176.698 174.600 0.241 0.000 1.026 141 S CA 1.442 59.737 58.200 0.158 0.000 0.972 141 S CB -0.491 62.784 63.200 0.126 0.000 0.814 141 S HN 0.629 nan 8.310 nan 0.000 0.477 142 Y N 2.177 122.573 120.300 0.161 0.000 2.263 142 Y HA 0.182 4.732 4.550 0.001 0.000 0.292 142 Y C 2.618 178.566 175.900 0.080 0.000 1.130 142 Y CA 0.526 58.746 58.100 0.200 0.000 1.179 142 Y CB -0.741 37.893 38.460 0.290 0.000 0.998 142 Y HN 0.280 nan 8.280 nan 0.000 0.532 143 A N 0.114 122.902 122.820 -0.053 0.000 1.908 143 A HA -0.227 4.093 4.320 0.000 0.000 0.218 143 A C 2.202 179.650 177.584 -0.227 0.000 1.181 143 A CA 1.895 53.737 52.037 -0.323 0.000 0.627 143 A CB -0.790 18.156 19.000 -0.090 0.000 0.818 143 A HN 0.584 nan 8.150 nan 0.000 0.445 144 E N -1.565 118.612 120.200 -0.039 0.000 2.118 144 E HA -0.182 4.168 4.350 0.000 0.000 0.195 144 E C 1.709 178.328 176.600 0.032 0.000 0.992 144 E CA 1.259 57.665 56.400 0.011 0.000 0.804 144 E CB -0.196 29.543 29.700 0.065 0.000 0.741 144 E HN 0.771 nan 8.360 nan 0.000 0.458 145 F N -0.050 119.818 119.950 -0.137 0.000 2.234 145 F HA -0.134 4.393 4.527 0.000 0.000 0.296 145 F C 1.924 177.571 175.800 -0.255 0.000 1.089 145 F CA 0.489 58.399 58.000 -0.150 0.000 1.343 145 F CB 0.248 39.205 39.000 -0.073 0.000 1.040 145 F HN -0.164 nan 8.300 nan 0.000 0.498 146 V N 0.540 120.096 119.914 -0.596 0.000 2.379 146 V HA -0.233 3.887 4.120 0.000 0.000 0.245 146 V C 0.240 176.139 176.094 -0.324 0.000 1.044 146 V CA 1.344 63.245 62.300 -0.665 0.000 1.036 146 V CB -0.880 30.423 31.823 -0.867 0.000 0.664 146 V HN 0.220 nan 8.190 nan 0.000 0.453 147 N N 1.221 119.761 118.700 -0.267 0.000 2.442 147 N HA 0.308 5.048 4.740 0.000 0.000 0.265 147 N C -0.283 175.173 175.510 -0.091 0.000 1.138 147 N CA -0.076 52.897 53.050 -0.128 0.000 0.956 147 N CB 0.500 38.929 38.487 -0.096 0.000 1.067 147 N HN 0.329 nan 8.380 nan 0.000 0.474 148 Q N 0.000 119.768 119.800 -0.053 0.000 2.315 148 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 148 Q CA 0.000 55.781 55.803 -0.037 0.000 1.022 148 Q CB 0.000 28.698 28.738 -0.066 0.000 1.108 148 Q HN 0.000 nan 8.270 nan 0.000 0.481