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 2zvk_1_C DATA FIRST_RESID 1 DATA SEQUENCE MFEARLVQGS ILKKVLEALK DLINEACWDI SSSGVNLQSM DSSHVSLVQL DATA SEQUENCE TLRSEGFDTY RCDRNLAMGV NLTSMSKILK CAGNEDIITL RAEDNADTLA DATA SEQUENCE LVFEAPNQEK VSDYEMKLMD LDVEQLGIPE QEYSCVVKMP SGEFARICRD DATA SEQUENCE LSHIGDAVVI SCAKDGVKFS ASGELGNGNI KLSXXXXXXX XXXAVTIEMN DATA SEQUENCE EPVQLTFALR YLNFFTKATP LSSTVTLSMS ADVPLVVEYK IADMGHLKYY DATA SEQUENCE LAPKIED 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 F N 3.771 123.648 119.950 -0.121 0.000 2.397 2 F HA 0.735 5.263 4.527 0.002 0.000 0.331 2 F C -0.835 174.825 175.800 -0.234 0.000 1.090 2 F CA -0.298 57.584 58.000 -0.196 0.000 1.065 2 F CB 1.097 39.988 39.000 -0.183 0.000 1.184 2 F HN 0.657 nan 8.300 nan 0.000 0.499 3 E N 4.192 123.665 120.200 -1.212 0.000 2.404 3 E HA 0.550 4.901 4.350 0.001 0.000 0.298 3 E C -2.037 173.892 176.600 -1.118 0.000 0.908 3 E CA -0.508 55.258 56.400 -1.056 0.000 0.808 3 E CB 0.996 30.409 29.700 -0.477 0.000 1.380 3 E HN 0.868 nan 8.360 nan 0.000 0.392 4 A N 4.455 126.552 122.820 -1.205 0.000 2.318 4 A HA 0.684 5.005 4.320 0.001 0.000 0.324 4 A C -0.573 176.847 177.584 -0.273 0.000 1.170 4 A CA -0.683 50.909 52.037 -0.741 0.000 0.810 4 A CB 1.038 19.546 19.000 -0.820 0.000 1.198 4 A HN 0.594 nan 8.150 nan 0.000 0.484 5 R N 2.496 122.976 120.500 -0.034 0.000 2.393 5 R HA 0.622 4.963 4.340 0.001 0.000 0.315 5 R C -1.989 174.483 176.300 0.286 0.000 0.952 5 R CA -0.585 55.571 56.100 0.094 0.000 0.842 5 R CB 1.053 31.381 30.300 0.048 0.000 1.163 5 R HN 0.577 nan 8.270 nan 0.000 0.450 6 L N 5.972 127.359 121.223 0.274 0.000 2.342 6 L HA 0.293 4.634 4.340 0.001 0.000 0.276 6 L C 0.026 176.973 176.870 0.128 0.000 0.997 6 L CA -0.201 54.786 54.840 0.244 0.000 0.838 6 L CB 1.928 44.141 42.059 0.256 0.000 1.224 6 L HN 0.646 nan 8.230 nan 0.000 0.416 7 V N 3.024 122.992 119.914 0.089 0.000 2.548 7 V HA -0.035 4.086 4.120 0.001 0.000 0.249 7 V C 1.198 177.316 176.094 0.039 0.000 1.055 7 V CA 1.310 63.646 62.300 0.061 0.000 1.065 7 V CB -0.144 31.707 31.823 0.047 0.000 0.681 7 V HN 0.822 nan 8.190 nan 0.000 0.462 8 Q N -0.003 119.812 119.800 0.025 0.000 2.771 8 Q HA 0.205 4.546 4.340 0.001 0.000 0.239 8 Q C 1.200 177.202 176.000 0.002 0.000 1.231 8 Q CA 0.210 56.017 55.803 0.006 0.000 1.056 8 Q CB 0.883 29.618 28.738 -0.006 0.000 1.284 8 Q HN 0.512 nan 8.270 nan 0.000 0.558 9 G N 0.769 109.571 108.800 0.004 0.000 2.598 9 G HA2 -0.219 3.742 3.960 0.001 0.000 0.215 9 G HA3 -0.219 3.742 3.960 0.001 0.000 0.215 9 G C 1.361 176.244 174.900 -0.028 0.000 1.131 9 G CA 0.827 45.927 45.100 0.000 0.000 0.785 9 G HN 0.602 nan 8.290 nan 0.000 0.539 10 S N 0.547 116.225 115.700 -0.037 0.000 2.440 10 S HA -0.147 4.324 4.470 0.001 0.000 0.240 10 S C 2.241 176.831 174.600 -0.016 0.000 1.014 10 S CA 1.114 59.291 58.200 -0.038 0.000 0.980 10 S CB -0.380 62.801 63.200 -0.031 0.000 0.775 10 S HN 0.422 nan 8.310 nan 0.000 0.499 11 I N 0.768 121.335 120.570 -0.006 0.000 2.233 11 I HA -0.108 4.062 4.170 0.001 0.000 0.243 11 I C 2.523 178.666 176.117 0.044 0.000 1.093 11 I CA 1.090 62.395 61.300 0.007 0.000 1.380 11 I CB -0.529 37.463 38.000 -0.013 0.000 1.067 11 I HN 0.307 nan 8.210 nan 0.000 0.413 12 L N 0.813 122.079 121.223 0.072 0.000 2.042 12 L HA -0.241 4.100 4.340 0.001 0.000 0.210 12 L C 2.666 179.592 176.870 0.093 0.000 1.076 12 L CA 1.635 56.552 54.840 0.129 0.000 0.749 12 L CB -0.556 41.591 42.059 0.148 0.000 0.893 12 L HN 0.258 nan 8.230 nan 0.000 0.432 13 K N 0.329 120.747 120.400 0.030 0.000 2.020 13 K HA -0.231 4.090 4.320 0.001 0.000 0.212 13 K C 2.111 178.727 176.600 0.027 0.000 1.050 13 K CA 1.719 58.008 56.287 0.004 0.000 0.929 13 K CB -0.130 32.341 32.500 -0.048 0.000 0.714 13 K HN 0.276 nan 8.250 nan 0.000 0.443 14 K N 0.533 120.946 120.400 0.022 0.000 2.103 14 K HA -0.112 4.208 4.320 0.001 0.000 0.207 14 K C 2.000 178.630 176.600 0.050 0.000 1.048 14 K CA 1.184 57.486 56.287 0.024 0.000 0.930 14 K CB -0.157 32.348 32.500 0.009 0.000 0.716 14 K HN -0.059 nan 8.250 nan 0.000 0.444 15 V N 1.372 121.331 119.914 0.075 0.000 2.594 15 V HA -0.211 3.910 4.120 0.001 0.000 0.253 15 V C 1.999 178.171 176.094 0.130 0.000 1.069 15 V CA 1.498 63.857 62.300 0.099 0.000 1.082 15 V CB -0.324 31.582 31.823 0.140 0.000 0.680 15 V HN 0.240 nan 8.190 nan 0.000 0.469 16 L N -1.110 120.196 121.223 0.139 0.000 2.202 16 L HA 0.018 4.359 4.340 0.001 0.000 0.205 16 L C 2.542 179.478 176.870 0.110 0.000 1.083 16 L CA 0.850 55.779 54.840 0.150 0.000 0.790 16 L CB -0.410 41.740 42.059 0.153 0.000 0.942 16 L HN 0.155 nan 8.230 nan 0.000 0.452 17 E N 0.419 120.667 120.200 0.079 0.000 2.086 17 E HA -0.259 4.092 4.350 0.001 0.000 0.200 17 E C 2.140 178.796 176.600 0.093 0.000 1.012 17 E CA 1.610 58.051 56.400 0.069 0.000 0.812 17 E CB -0.347 29.377 29.700 0.040 0.000 0.743 17 E HN 0.446 nan 8.360 nan 0.000 0.453 18 A N -0.704 122.175 122.820 0.099 0.000 2.235 18 A HA 0.054 4.375 4.320 0.001 0.000 0.208 18 A C 1.988 179.700 177.584 0.214 0.000 1.172 18 A CA 0.579 52.702 52.037 0.143 0.000 0.786 18 A CB -0.075 18.996 19.000 0.119 0.000 0.804 18 A HN 0.202 nan 8.150 nan 0.000 0.479 19 L N -1.599 119.720 121.223 0.160 0.000 2.713 19 L HA 0.101 4.442 4.340 0.001 0.000 0.223 19 L C 2.243 179.188 176.870 0.124 0.000 1.040 19 L CA 0.631 55.558 54.840 0.145 0.000 0.894 19 L CB -0.173 41.947 42.059 0.101 0.000 1.361 19 L HN 0.325 nan 8.230 nan 0.000 0.490 20 K N 0.625 121.096 120.400 0.119 0.000 2.281 20 K HA -0.234 4.086 4.320 0.001 0.000 0.203 20 K C 0.656 177.299 176.600 0.072 0.000 1.046 20 K CA 2.159 58.505 56.287 0.097 0.000 0.938 20 K CB -0.049 32.506 32.500 0.093 0.000 0.737 20 K HN 0.230 nan 8.250 nan 0.000 0.458 21 D N 0.171 120.625 120.400 0.090 0.000 2.271 21 D HA -0.016 4.625 4.640 0.001 0.000 0.206 21 D C 1.543 177.751 176.300 -0.153 0.000 0.967 21 D CA 0.222 54.268 54.000 0.076 0.000 0.867 21 D CB 0.206 41.141 40.800 0.226 0.000 0.960 21 D HN 0.146 nan 8.370 nan 0.000 0.509 22 L N 0.306 121.454 121.223 -0.125 0.000 2.202 22 L HA 0.313 4.654 4.340 0.001 0.000 0.205 22 L C 0.372 177.164 176.870 -0.129 0.000 1.083 22 L CA 0.842 55.517 54.840 -0.276 0.000 0.790 22 L CB 0.108 42.213 42.059 0.077 0.000 0.942 22 L HN 0.027 nan 8.230 nan 0.000 0.452 23 I N -4.383 116.175 120.570 -0.020 0.000 2.894 23 I HA 0.441 4.612 4.170 0.001 0.000 0.302 23 I C -0.747 175.393 176.117 0.038 0.000 1.188 23 I CA -0.662 60.649 61.300 0.019 0.000 1.014 23 I CB 1.880 39.904 38.000 0.041 0.000 1.242 23 I HN -0.154 nan 8.210 nan 0.000 0.430 24 N N 1.683 120.410 118.700 0.046 0.000 2.159 24 N HA 0.271 5.012 4.740 0.001 0.000 0.217 24 N C -1.046 174.510 175.510 0.077 0.000 1.223 24 N CA -0.286 52.799 53.050 0.059 0.000 0.896 24 N CB 0.902 39.416 38.487 0.044 0.000 1.064 24 N HN 0.637 nan 8.380 nan 0.000 0.518 25 E N -0.058 120.190 120.200 0.081 0.000 2.290 25 E HA 0.789 5.140 4.350 0.001 0.000 0.274 25 E C -1.274 175.387 176.600 0.102 0.000 0.889 25 E CA -0.788 55.669 56.400 0.094 0.000 0.760 25 E CB 2.328 32.071 29.700 0.072 0.000 1.206 25 E HN 0.155 nan 8.360 nan 0.000 0.419 26 A N 1.226 124.136 122.820 0.151 0.000 2.568 26 A HA 0.712 5.033 4.320 0.001 0.000 0.291 26 A C -1.568 176.132 177.584 0.194 0.000 1.159 26 A CA -0.651 51.456 52.037 0.118 0.000 0.679 26 A CB 1.726 20.753 19.000 0.046 0.000 1.285 26 A HN 0.644 nan 8.150 nan 0.000 0.428 27 C N 0.610 119.972 119.300 0.103 0.000 2.356 27 C HA 0.688 5.149 4.460 0.001 0.000 0.324 27 C C -1.558 173.506 174.990 0.122 0.000 1.167 27 C CA -0.743 58.362 59.018 0.146 0.000 1.420 27 C CB -1.339 26.435 27.740 0.057 0.000 2.036 27 C HN 0.564 nan 8.230 nan 0.000 0.435 28 W N 4.963 126.249 121.300 -0.023 0.000 2.481 28 W HA 0.314 4.975 4.660 0.001 0.000 0.320 28 W C 0.137 176.614 176.519 -0.071 0.000 1.209 28 W CA -0.125 57.197 57.345 -0.037 0.000 1.400 28 W CB 0.245 29.688 29.460 -0.029 0.000 1.361 28 W HN 0.562 nan 8.180 nan 0.000 0.456 29 D N 4.155 124.588 120.400 0.055 0.000 2.316 29 D HA 0.207 4.848 4.640 0.001 0.000 0.245 29 D C 0.177 176.464 176.300 -0.022 0.000 1.171 29 D CA 0.010 54.011 54.000 0.002 0.000 0.856 29 D CB 0.957 41.742 40.800 -0.025 0.000 1.090 29 D HN 0.021 nan 8.370 nan 0.000 0.476 30 I N 1.360 121.880 120.570 -0.084 0.000 2.493 30 I HA 0.476 4.647 4.170 0.001 0.000 0.298 30 I C 0.570 176.635 176.117 -0.087 0.000 0.998 30 I CA -0.723 60.466 61.300 -0.185 0.000 1.137 30 I CB 1.188 38.871 38.000 -0.528 0.000 1.310 30 I HN 0.369 nan 8.210 nan 0.000 0.445 31 S N 1.481 117.187 115.700 0.009 0.000 2.611 31 S HA 0.225 4.696 4.470 0.001 0.000 0.270 31 S C 0.663 175.347 174.600 0.140 0.000 1.131 31 S CA -0.118 58.115 58.200 0.055 0.000 0.826 31 S CB 1.059 64.269 63.200 0.017 0.000 1.095 31 S HN 0.747 nan 8.310 nan 0.000 0.461 32 S N 1.432 117.202 115.700 0.117 0.000 2.457 32 S HA -0.331 4.139 4.470 0.001 0.000 0.269 32 S C 2.001 176.620 174.600 0.031 0.000 1.139 32 S CA 2.501 60.765 58.200 0.107 0.000 1.176 32 S CB -1.670 61.561 63.200 0.052 0.000 1.088 32 S HN 1.427 nan 8.310 nan 0.000 0.443 33 S N 1.321 117.016 115.700 -0.008 0.000 2.357 33 S HA 0.424 4.894 4.470 0.001 0.000 0.221 33 S C 0.960 175.471 174.600 -0.148 0.000 1.031 33 S CA 1.242 59.403 58.200 -0.066 0.000 0.982 33 S CB -0.585 62.594 63.200 -0.034 0.000 0.853 33 S HN 1.406 nan 8.310 nan 0.000 0.458 34 G N -0.483 108.263 108.800 -0.089 0.000 2.344 34 G HA2 0.322 4.283 3.960 0.001 0.000 0.282 34 G HA3 0.322 4.283 3.960 0.001 0.000 0.282 34 G C -1.516 173.430 174.900 0.077 0.000 1.281 34 G CA -0.250 44.806 45.100 -0.074 0.000 0.877 34 G HN 0.371 nan 8.290 nan 0.000 0.494 35 V N 1.421 121.419 119.914 0.139 0.000 2.716 35 V HA 0.643 4.764 4.120 0.001 0.000 0.304 35 V C -0.336 175.763 176.094 0.007 0.000 1.053 35 V CA -0.779 61.592 62.300 0.117 0.000 0.984 35 V CB 1.588 33.566 31.823 0.257 0.000 1.021 35 V HN 0.645 nan 8.190 nan 0.000 0.467 36 N N 3.430 122.099 118.700 -0.051 0.000 2.478 36 N HA 0.462 5.203 4.740 0.001 0.000 0.291 36 N C -1.595 173.799 175.510 -0.194 0.000 1.090 36 N CA -0.415 52.568 53.050 -0.112 0.000 0.911 36 N CB 2.829 41.273 38.487 -0.072 0.000 1.546 36 N HN 0.531 nan 8.380 nan 0.000 0.500 37 L N 1.497 122.545 121.223 -0.292 0.000 2.362 37 L HA 0.433 4.774 4.340 0.001 0.000 0.275 37 L C -0.910 175.811 176.870 -0.248 0.000 0.998 37 L CA -0.323 54.291 54.840 -0.377 0.000 0.820 37 L CB 1.958 43.590 42.059 -0.711 0.000 1.270 37 L HN 0.447 nan 8.230 nan 0.000 0.415 38 Q N 3.654 123.341 119.800 -0.188 0.000 2.294 38 Q HA 0.421 4.762 4.340 0.001 0.000 0.264 38 Q C -1.809 174.116 176.000 -0.124 0.000 0.992 38 Q CA -0.208 55.508 55.803 -0.146 0.000 0.747 38 Q CB 2.138 30.804 28.738 -0.120 0.000 1.262 38 Q HN 0.634 nan 8.270 nan 0.000 0.452 39 S N 3.759 119.392 115.700 -0.111 0.000 2.548 39 S HA 0.618 5.089 4.470 0.001 0.000 0.286 39 S C -0.608 173.963 174.600 -0.049 0.000 1.098 39 S CA -0.564 57.592 58.200 -0.072 0.000 0.930 39 S CB 1.323 64.497 63.200 -0.043 0.000 1.070 39 S HN 0.709 nan 8.310 nan 0.000 0.480 40 M N 3.662 123.231 119.600 -0.053 0.000 2.250 40 M HA 0.243 4.724 4.480 0.001 0.000 0.344 40 M C 0.625 176.968 176.300 0.072 0.000 1.150 40 M CA -0.469 54.819 55.300 -0.019 0.000 1.147 40 M CB 0.597 33.107 32.600 -0.151 0.000 1.498 40 M HN 0.804 nan 8.290 nan 0.000 0.461 41 D N 0.608 121.091 120.400 0.139 0.000 2.346 41 D HA -0.032 4.609 4.640 0.001 0.000 0.249 41 D C 0.515 176.952 176.300 0.228 0.000 1.308 41 D CA -0.068 54.036 54.000 0.173 0.000 0.987 41 D CB 0.686 41.634 40.800 0.247 0.000 1.114 41 D HN 0.560 nan 8.370 nan 0.000 0.529 42 S N -1.143 114.667 115.700 0.184 0.000 2.446 42 S HA -0.117 4.354 4.470 0.001 0.000 0.225 42 S C 1.890 176.545 174.600 0.092 0.000 1.016 42 S CA 1.058 59.346 58.200 0.146 0.000 0.943 42 S CB -0.444 62.805 63.200 0.082 0.000 0.786 42 S HN 0.549 nan 8.310 nan 0.000 0.508 43 S N -0.403 115.379 115.700 0.135 0.000 2.528 43 S HA 0.162 4.633 4.470 0.001 0.000 0.219 43 S C 0.565 175.247 174.600 0.136 0.000 0.985 43 S CA 0.533 58.773 58.200 0.068 0.000 0.914 43 S CB -0.733 62.540 63.200 0.122 0.000 0.776 43 S HN 0.786 nan 8.310 nan 0.000 0.526 44 H N -1.703 117.394 119.070 0.045 0.000 3.428 44 H HA -0.122 4.435 4.556 0.002 0.000 0.204 44 H C 0.519 175.853 175.328 0.010 0.000 1.078 44 H CA 0.441 56.505 56.048 0.027 0.000 1.183 44 H CB -1.648 28.127 29.762 0.021 0.000 1.132 44 H HN 0.354 nan 8.280 nan 0.000 0.323 45 V N 0.542 120.509 119.914 0.088 0.000 3.406 45 V HA 0.006 4.127 4.120 0.001 0.000 0.263 45 V C 1.013 177.084 176.094 -0.037 0.000 1.172 45 V CA 1.458 63.739 62.300 -0.030 0.000 1.140 45 V CB 0.644 32.361 31.823 -0.176 0.000 0.784 45 V HN 0.511 nan 8.190 nan 0.000 0.467 46 S N -0.485 115.242 115.700 0.044 0.000 2.579 46 S HA 0.740 5.211 4.470 0.001 0.000 0.272 46 S C -1.267 173.446 174.600 0.188 0.000 1.141 46 S CA -0.642 57.673 58.200 0.192 0.000 0.843 46 S CB 2.554 65.981 63.200 0.379 0.000 1.122 46 S HN 0.134 nan 8.310 nan 0.000 0.468 47 L N 1.838 123.173 121.223 0.188 0.000 2.472 47 L HA 0.839 5.180 4.340 0.001 0.000 0.260 47 L C -1.854 175.046 176.870 0.050 0.000 0.963 47 L CA -0.752 54.139 54.840 0.085 0.000 0.829 47 L CB 1.901 43.957 42.059 -0.005 0.000 1.348 47 L HN 0.732 nan 8.230 nan 0.000 0.408 48 V N 3.288 123.171 119.914 -0.052 0.000 2.769 48 V HA 0.629 4.750 4.120 0.001 0.000 0.312 48 V C -0.738 175.242 176.094 -0.190 0.000 1.058 48 V CA -0.532 61.624 62.300 -0.241 0.000 0.952 48 V CB 1.708 33.339 31.823 -0.321 0.000 1.019 48 V HN 0.747 nan 8.190 nan 0.000 0.445 49 Q N 3.257 122.928 119.800 -0.215 0.000 2.275 49 Q HA 0.447 4.788 4.340 0.001 0.000 0.258 49 Q C -2.240 173.698 176.000 -0.103 0.000 0.960 49 Q CA -0.513 55.222 55.803 -0.114 0.000 0.801 49 Q CB 2.120 30.861 28.738 0.005 0.000 1.302 49 Q HN 0.721 nan 8.270 nan 0.000 0.433 50 L N 2.997 124.129 121.223 -0.152 0.000 2.329 50 L HA 0.734 5.075 4.340 0.001 0.000 0.279 50 L C -1.082 175.699 176.870 -0.150 0.000 1.014 50 L CA 0.165 54.911 54.840 -0.157 0.000 0.814 50 L CB 2.191 44.091 42.059 -0.264 0.000 1.257 50 L HN 0.523 nan 8.230 nan 0.000 0.424 51 T N 6.153 120.583 114.554 -0.206 0.000 2.840 51 T HA 0.562 4.913 4.350 0.001 0.000 0.287 51 T C -0.612 173.971 174.700 -0.195 0.000 0.991 51 T CA -0.274 61.676 62.100 -0.250 0.000 0.964 51 T CB 0.901 69.493 68.868 -0.460 0.000 0.954 51 T HN 0.450 nan 8.240 nan 0.000 0.438 52 L N 3.455 124.651 121.223 -0.046 0.000 2.318 52 L HA 0.503 4.844 4.340 0.001 0.000 0.277 52 L C 0.544 177.480 176.870 0.110 0.000 1.008 52 L CA -0.895 53.976 54.840 0.051 0.000 0.846 52 L CB 1.299 43.504 42.059 0.244 0.000 1.220 52 L HN 0.389 nan 8.230 nan 0.000 0.423 53 R N 0.953 121.453 120.500 -0.001 0.000 2.537 53 R HA 0.018 4.359 4.340 0.001 0.000 0.280 53 R C 1.480 177.789 176.300 0.015 0.000 1.058 53 R CA 0.315 56.400 56.100 -0.026 0.000 1.057 53 R CB 1.058 31.324 30.300 -0.057 0.000 0.973 53 R HN 0.832 nan 8.270 nan 0.000 0.438 54 S N 2.445 118.026 115.700 -0.199 0.000 2.369 54 S HA -0.301 4.169 4.470 0.001 0.000 0.225 54 S C 1.554 176.128 174.600 -0.042 0.000 1.043 54 S CA 1.739 59.669 58.200 -0.449 0.000 1.074 54 S CB -0.387 62.429 63.200 -0.640 0.000 0.962 54 S HN 0.853 nan 8.310 nan 0.000 0.433 55 E N 1.871 122.049 120.200 -0.037 0.000 2.501 55 E HA -0.028 4.323 4.350 0.001 0.000 0.203 55 E C 1.678 178.295 176.600 0.029 0.000 1.072 55 E CA 0.881 57.290 56.400 0.014 0.000 0.885 55 E CB -0.833 28.863 29.700 -0.005 0.000 0.813 55 E HN 0.683 nan 8.360 nan 0.000 0.556 56 G N -0.115 108.705 108.800 0.033 0.000 2.603 56 G HA2 0.062 4.023 3.960 0.001 0.000 0.214 56 G HA3 0.062 4.023 3.960 0.001 0.000 0.214 56 G C 0.240 175.053 174.900 -0.146 0.000 1.140 56 G CA -0.303 44.746 45.100 -0.085 0.000 0.800 56 G HN 0.116 nan 8.290 nan 0.000 0.533 57 F N 0.389 120.377 119.950 0.064 0.000 2.321 57 F HA 0.382 4.910 4.527 0.001 0.000 0.318 57 F C 1.199 177.053 175.800 0.090 0.000 1.129 57 F CA -0.803 57.268 58.000 0.119 0.000 1.074 57 F CB 0.901 40.049 39.000 0.248 0.000 1.432 57 F HN -0.153 nan 8.300 nan 0.000 0.502 58 D N -0.881 119.701 120.400 0.302 0.000 2.346 58 D HA 0.102 4.743 4.640 0.001 0.000 0.206 58 D C -0.199 176.206 176.300 0.174 0.000 1.001 58 D CA 0.959 55.065 54.000 0.176 0.000 0.871 58 D CB 0.414 41.292 40.800 0.130 0.000 0.943 58 D HN 0.281 nan 8.370 nan 0.000 0.518 59 T N -0.281 114.414 114.554 0.235 0.000 3.435 59 T HA 0.261 4.612 4.350 0.001 0.000 0.344 59 T C -1.956 172.847 174.700 0.173 0.000 1.211 59 T CA -0.530 61.661 62.100 0.151 0.000 1.104 59 T CB 1.345 70.250 68.868 0.063 0.000 1.196 59 T HN -0.100 nan 8.240 nan 0.000 0.471 60 Y N 2.317 122.619 120.300 0.002 0.000 2.470 60 Y HA 0.739 5.290 4.550 0.001 0.000 0.341 60 Y C -0.638 175.253 175.900 -0.016 0.000 1.021 60 Y CA -0.895 57.178 58.100 -0.045 0.000 1.025 60 Y CB 1.586 40.050 38.460 0.007 0.000 1.266 60 Y HN 0.630 nan 8.280 nan 0.000 0.448 61 R N 4.677 125.018 120.500 -0.266 0.000 2.508 61 R HA 0.679 5.020 4.340 0.001 0.000 0.283 61 R C -2.359 173.917 176.300 -0.041 0.000 1.120 61 R CA -0.317 55.727 56.100 -0.094 0.000 0.958 61 R CB 1.199 31.409 30.300 -0.150 0.000 1.215 61 R HN 0.780 nan 8.270 nan 0.000 0.427 62 C N 3.734 123.091 119.300 0.095 0.000 2.811 62 C HA 0.509 4.969 4.460 0.001 0.000 0.352 62 C C -0.665 174.377 174.990 0.087 0.000 1.098 62 C CA -0.443 58.654 59.018 0.131 0.000 1.295 62 C CB 1.695 29.561 27.740 0.210 0.000 1.758 62 C HN 0.989 nan 8.230 nan 0.000 0.488 63 D N 2.011 122.447 120.400 0.061 0.000 2.502 63 D HA 0.225 4.866 4.640 0.001 0.000 0.232 63 D C -0.008 176.311 176.300 0.031 0.000 1.137 63 D CA 0.306 54.331 54.000 0.041 0.000 0.827 63 D CB 0.456 41.272 40.800 0.028 0.000 1.141 63 D HN 0.567 nan 8.370 nan 0.000 0.517 64 R N 0.989 121.507 120.500 0.030 0.000 2.542 64 R HA 0.229 4.570 4.340 0.001 0.000 0.284 64 R C -0.915 175.388 176.300 0.004 0.000 1.167 64 R CA -0.699 55.410 56.100 0.016 0.000 1.000 64 R CB 1.502 31.810 30.300 0.012 0.000 1.229 64 R HN -0.148 nan 8.270 nan 0.000 0.416 65 N N 2.469 121.169 118.700 0.001 0.000 2.283 65 N HA 0.051 4.792 4.740 0.001 0.000 0.236 65 N C -0.525 174.969 175.510 -0.027 0.000 1.252 65 N CA 0.698 53.739 53.050 -0.014 0.000 0.856 65 N CB 0.583 39.066 38.487 -0.008 0.000 1.099 65 N HN 0.394 nan 8.380 nan 0.000 0.444 66 L N 0.373 121.566 121.223 -0.049 0.000 2.464 66 L HA 0.516 4.857 4.340 0.001 0.000 0.266 66 L C -0.616 176.238 176.870 -0.026 0.000 0.965 66 L CA -0.902 53.911 54.840 -0.044 0.000 0.833 66 L CB 2.003 44.014 42.059 -0.081 0.000 1.296 66 L HN 0.495 nan 8.230 nan 0.000 0.405 67 A N 5.093 127.913 122.820 -0.001 0.000 2.322 67 A HA 0.721 5.042 4.320 0.001 0.000 0.327 67 A C -0.348 177.262 177.584 0.043 0.000 1.394 67 A CA -0.431 51.621 52.037 0.025 0.000 0.921 67 A CB 0.331 19.342 19.000 0.018 0.000 1.153 67 A HN 0.675 nan 8.150 nan 0.000 0.523 68 M N 2.771 122.419 119.600 0.080 0.000 2.113 68 M HA 0.328 4.809 4.480 0.001 0.000 0.352 68 M C 0.714 177.086 176.300 0.119 0.000 1.170 68 M CA -0.184 55.159 55.300 0.073 0.000 1.053 68 M CB 1.586 34.207 32.600 0.035 0.000 1.601 68 M HN 0.711 nan 8.290 nan 0.000 0.459 69 G N 3.342 112.188 108.800 0.076 0.000 2.394 69 G HA2 0.456 4.417 3.960 0.001 0.000 0.298 69 G HA3 0.456 4.417 3.960 0.001 0.000 0.298 69 G C -0.555 174.392 174.900 0.079 0.000 1.087 69 G CA -0.287 44.865 45.100 0.087 0.000 1.035 69 G HN 0.542 nan 8.290 nan 0.000 0.420 70 V N 3.856 123.851 119.914 0.135 0.000 2.495 70 V HA 0.249 4.370 4.120 0.001 0.000 0.298 70 V C 0.018 176.181 176.094 0.116 0.000 1.031 70 V CA -1.385 60.970 62.300 0.091 0.000 0.871 70 V CB 1.836 33.691 31.823 0.054 0.000 0.988 70 V HN 0.746 nan 8.190 nan 0.000 0.432 71 N N 4.199 122.940 118.700 0.068 0.000 2.399 71 N HA 0.175 4.916 4.740 0.001 0.000 0.259 71 N C 0.853 176.413 175.510 0.084 0.000 1.160 71 N CA 0.096 53.188 53.050 0.070 0.000 0.946 71 N CB 1.029 39.542 38.487 0.043 0.000 1.156 71 N HN 0.663 nan 8.380 nan 0.000 0.489 72 L N 2.479 123.773 121.223 0.118 0.000 2.093 72 L HA -0.163 4.178 4.340 0.001 0.000 0.208 72 L C 2.106 179.032 176.870 0.094 0.000 1.085 72 L CA 1.070 55.994 54.840 0.140 0.000 0.755 72 L CB -0.538 41.622 42.059 0.168 0.000 0.904 72 L HN 0.480 nan 8.230 nan 0.000 0.435 73 T N -0.920 113.677 114.554 0.072 0.000 2.580 73 T HA -0.226 4.125 4.350 0.001 0.000 0.265 73 T C 2.103 176.829 174.700 0.043 0.000 1.063 73 T CA 1.831 63.964 62.100 0.055 0.000 1.170 73 T CB -0.441 68.454 68.868 0.045 0.000 0.863 73 T HN 0.251 nan 8.240 nan 0.000 0.418 74 S N 1.120 116.842 115.700 0.036 0.000 2.389 74 S HA -0.191 4.280 4.470 0.001 0.000 0.231 74 S C 2.023 176.632 174.600 0.014 0.000 1.052 74 S CA 1.767 59.981 58.200 0.024 0.000 1.053 74 S CB -0.475 62.737 63.200 0.021 0.000 0.886 74 S HN 0.466 nan 8.310 nan 0.000 0.456 75 M N 1.297 120.908 119.600 0.019 0.000 2.236 75 M HA -0.092 4.389 4.480 0.001 0.000 0.266 75 M C 2.264 178.577 176.300 0.022 0.000 1.070 75 M CA 1.606 56.907 55.300 0.002 0.000 1.137 75 M CB -0.251 32.338 32.600 -0.019 0.000 1.378 75 M HN 0.436 nan 8.290 nan 0.000 0.426 76 S N 0.351 116.077 115.700 0.044 0.000 2.368 76 S HA -0.164 4.307 4.470 0.001 0.000 0.224 76 S C 1.799 176.406 174.600 0.012 0.000 1.029 76 S CA 1.430 59.655 58.200 0.041 0.000 0.988 76 S CB -0.404 62.829 63.200 0.056 0.000 0.838 76 S HN 0.526 nan 8.310 nan 0.000 0.462 77 K N 0.970 121.376 120.400 0.010 0.000 2.044 77 K HA 0.001 4.322 4.320 0.001 0.000 0.210 77 K C 2.091 178.665 176.600 -0.043 0.000 1.049 77 K CA 2.049 58.332 56.287 -0.007 0.000 0.927 77 K CB -0.475 32.028 32.500 0.005 0.000 0.713 77 K HN 0.475 nan 8.250 nan 0.000 0.443 78 I N 0.305 120.842 120.570 -0.056 0.000 2.252 78 I HA -0.247 3.924 4.170 0.001 0.000 0.245 78 I C 1.972 178.041 176.117 -0.080 0.000 1.102 78 I CA 0.723 61.931 61.300 -0.152 0.000 1.385 78 I CB -0.212 37.713 38.000 -0.126 0.000 1.064 78 I HN 0.099 nan 8.210 nan 0.000 0.414 79 L N 0.986 122.216 121.223 0.012 0.000 2.131 79 L HA -0.159 4.182 4.340 0.001 0.000 0.210 79 L C 2.237 179.047 176.870 -0.100 0.000 1.092 79 L CA 1.693 56.542 54.840 0.015 0.000 0.759 79 L CB -0.766 41.306 42.059 0.022 0.000 0.903 79 L HN 0.135 nan 8.230 nan 0.000 0.435 80 K N -1.839 118.522 120.400 -0.066 0.000 2.515 80 K HA -0.087 4.234 4.320 0.001 0.000 0.196 80 K C 1.627 178.176 176.600 -0.086 0.000 1.038 80 K CA 0.685 56.932 56.287 -0.067 0.000 0.967 80 K CB -0.333 32.147 32.500 -0.033 0.000 0.780 80 K HN 0.349 nan 8.250 nan 0.000 0.483 81 C N 1.021 120.257 119.300 -0.107 0.000 2.673 81 C HA 0.276 4.737 4.460 0.001 0.000 0.274 81 C C 1.090 176.010 174.990 -0.117 0.000 1.276 81 C CA -0.727 58.251 59.018 -0.067 0.000 1.701 81 C CB -1.119 26.536 27.740 -0.142 0.000 1.836 81 C HN 0.304 nan 8.230 nan 0.000 0.596 82 A N 0.418 123.000 122.820 -0.397 0.000 2.303 82 A HA 0.634 4.954 4.320 0.001 0.000 0.317 82 A C 0.535 177.927 177.584 -0.320 0.000 1.149 82 A CA 0.044 51.654 52.037 -0.710 0.000 0.822 82 A CB 0.227 18.467 19.000 -1.267 0.000 1.131 82 A HN 0.454 nan 8.150 nan 0.000 0.493 83 G N 0.549 109.213 108.800 -0.227 0.000 2.406 83 G HA2 0.268 4.229 3.960 0.001 0.000 0.251 83 G HA3 0.268 4.229 3.960 0.001 0.000 0.251 83 G C 0.464 175.289 174.900 -0.124 0.000 1.271 83 G CA -0.361 44.671 45.100 -0.114 0.000 0.859 83 G HN 0.709 nan 8.290 nan 0.000 0.540 84 N N 0.602 119.251 118.700 -0.084 0.000 2.417 84 N HA -0.103 4.638 4.740 0.001 0.000 0.187 84 N C 1.348 176.826 175.510 -0.054 0.000 1.027 84 N CA 0.933 53.942 53.050 -0.068 0.000 0.891 84 N CB 0.250 38.711 38.487 -0.044 0.000 0.956 84 N HN 0.752 nan 8.380 nan 0.000 0.442 85 E N -0.218 119.955 120.200 -0.046 0.000 2.789 85 E HA 0.097 4.447 4.350 0.001 0.000 0.208 85 E C -0.900 175.689 176.600 -0.019 0.000 0.988 85 E CA -0.289 56.096 56.400 -0.026 0.000 1.092 85 E CB 0.427 30.119 29.700 -0.013 0.000 1.066 85 E HN 0.214 nan 8.360 nan 0.000 0.465 86 D N 0.635 121.010 120.400 -0.041 0.000 2.264 86 D HA 0.236 4.877 4.640 0.001 0.000 0.249 86 D C -0.158 176.150 176.300 0.015 0.000 1.070 86 D CA -0.346 53.646 54.000 -0.012 0.000 0.912 86 D CB 1.252 42.025 40.800 -0.046 0.000 1.193 86 D HN -0.034 nan 8.370 nan 0.000 0.427 87 I N 2.034 122.638 120.570 0.056 0.000 2.441 87 I HA 0.201 4.372 4.170 0.001 0.000 0.287 87 I C 0.129 176.325 176.117 0.133 0.000 1.049 87 I CA 0.075 61.421 61.300 0.077 0.000 1.381 87 I CB 0.420 38.462 38.000 0.071 0.000 1.409 87 I HN 0.119 nan 8.210 nan 0.000 0.523 88 I N 5.272 125.929 120.570 0.145 0.000 2.569 88 I HA 0.465 4.636 4.170 0.001 0.000 0.296 88 I C -0.454 175.766 176.117 0.172 0.000 1.028 88 I CA -0.397 61.043 61.300 0.233 0.000 1.082 88 I CB 2.069 40.201 38.000 0.220 0.000 1.264 88 I HN 0.443 nan 8.210 nan 0.000 0.429 89 T N 6.330 120.965 114.554 0.135 0.000 2.937 89 T HA 0.466 4.817 4.350 0.001 0.000 0.297 89 T C -0.427 174.248 174.700 -0.042 0.000 0.991 89 T CA -0.475 61.637 62.100 0.021 0.000 0.990 89 T CB 1.217 70.069 68.868 -0.026 0.000 0.991 89 T HN 0.265 nan 8.240 nan 0.000 0.440 90 L N 3.609 124.770 121.223 -0.103 0.000 2.290 90 L HA 0.619 4.960 4.340 0.001 0.000 0.284 90 L C 0.497 177.151 176.870 -0.360 0.000 1.078 90 L CA -0.412 54.335 54.840 -0.154 0.000 0.815 90 L CB 0.840 42.874 42.059 -0.043 0.000 1.162 90 L HN 0.393 nan 8.230 nan 0.000 0.435 91 R N 2.850 123.211 120.500 -0.232 0.000 2.673 91 R HA 0.865 5.206 4.340 0.001 0.000 0.281 91 R C -1.703 174.543 176.300 -0.090 0.000 0.991 91 R CA -0.435 55.515 56.100 -0.249 0.000 0.896 91 R CB 2.204 32.390 30.300 -0.190 0.000 1.201 91 R HN 0.719 nan 8.270 nan 0.000 0.457 92 A N 2.686 125.493 122.820 -0.022 0.000 2.594 92 A HA 0.509 4.830 4.320 0.001 0.000 0.295 92 A C -1.502 176.099 177.584 0.027 0.000 1.071 92 A CA -0.867 51.188 52.037 0.029 0.000 0.685 92 A CB 1.797 20.851 19.000 0.090 0.000 1.285 92 A HN 0.618 nan 8.150 nan 0.000 0.405 93 E N 0.212 120.417 120.200 0.008 0.000 2.250 93 E HA 0.275 4.626 4.350 0.001 0.000 0.265 93 E C -0.271 176.337 176.600 0.014 0.000 1.033 93 E CA -0.491 55.912 56.400 0.005 0.000 0.888 93 E CB 1.184 30.879 29.700 -0.009 0.000 1.151 93 E HN 0.608 nan 8.360 nan 0.000 0.412 94 D N 0.699 121.106 120.400 0.011 0.000 2.144 94 D HA -0.127 4.514 4.640 0.001 0.000 0.199 94 D C 1.216 177.519 176.300 0.004 0.000 0.984 94 D CA 0.971 54.977 54.000 0.009 0.000 0.834 94 D CB 0.043 40.847 40.800 0.007 0.000 0.955 94 D HN 0.430 nan 8.370 nan 0.000 0.465 95 N N 1.003 119.703 118.700 0.000 0.000 2.048 95 N HA -0.222 4.519 4.740 0.001 0.000 0.197 95 N C 0.374 175.883 175.510 -0.001 0.000 1.048 95 N CA 1.342 54.391 53.050 -0.002 0.000 0.887 95 N CB -0.243 38.241 38.487 -0.005 0.000 1.081 95 N HN 0.212 nan 8.380 nan 0.000 0.512 96 A N 0.733 123.552 122.820 -0.002 0.000 2.778 96 A HA -0.044 4.277 4.320 0.001 0.000 0.364 96 A C -0.698 176.885 177.584 -0.003 0.000 1.092 96 A CA 0.141 52.177 52.037 -0.001 0.000 0.645 96 A CB -1.335 17.667 19.000 0.002 0.000 1.907 96 A HN 0.608 nan 8.150 nan 0.000 0.367 97 D N 0.734 121.130 120.400 -0.007 0.000 3.007 97 D HA 0.446 5.087 4.640 0.001 0.000 0.363 97 D C -0.367 175.927 176.300 -0.011 0.000 1.474 97 D CA 1.117 55.113 54.000 -0.006 0.000 0.767 97 D CB 0.320 41.117 40.800 -0.005 0.000 1.227 97 D HN 0.897 nan 8.370 nan 0.000 0.471 98 T N 0.657 115.201 114.554 -0.016 0.000 4.111 98 T HA 0.111 4.462 4.350 0.001 0.000 0.370 98 T C -1.740 172.943 174.700 -0.028 0.000 0.846 98 T CA -0.697 61.389 62.100 -0.023 0.000 0.979 98 T CB 0.096 68.950 68.868 -0.023 0.000 1.246 98 T HN 0.121 nan 8.240 nan 0.000 0.443 99 L N 4.189 125.387 121.223 -0.041 0.000 2.296 99 L HA 0.955 5.296 4.340 0.001 0.000 0.286 99 L C 0.087 176.921 176.870 -0.060 0.000 1.023 99 L CA -0.298 54.512 54.840 -0.049 0.000 0.812 99 L CB 0.855 42.865 42.059 -0.082 0.000 1.223 99 L HN 0.718 nan 8.230 nan 0.000 0.421 100 A N 5.362 128.144 122.820 -0.064 0.000 2.316 100 A HA 0.777 5.098 4.320 0.001 0.000 0.284 100 A C -1.086 176.441 177.584 -0.095 0.000 1.115 100 A CA -0.399 51.589 52.037 -0.081 0.000 0.812 100 A CB 0.423 19.369 19.000 -0.090 0.000 1.064 100 A HN 0.693 nan 8.150 nan 0.000 0.489 101 L N 1.550 122.702 121.223 -0.120 0.000 2.436 101 L HA 0.596 4.937 4.340 0.001 0.000 0.268 101 L C -0.759 175.918 176.870 -0.321 0.000 0.974 101 L CA -0.305 54.441 54.840 -0.158 0.000 0.826 101 L CB 2.073 44.052 42.059 -0.134 0.000 1.291 101 L HN 0.395 nan 8.230 nan 0.000 0.406 102 V N 2.560 122.336 119.914 -0.231 0.000 2.638 102 V HA 0.589 4.710 4.120 0.001 0.000 0.306 102 V C -1.162 174.981 176.094 0.081 0.000 1.052 102 V CA -0.486 61.699 62.300 -0.192 0.000 0.885 102 V CB 2.036 33.813 31.823 -0.078 0.000 0.999 102 V HN 0.388 nan 8.190 nan 0.000 0.424 103 F N 2.243 122.241 119.950 0.081 0.000 2.496 103 F HA 0.571 5.099 4.527 0.001 0.000 0.341 103 F C 0.111 175.942 175.800 0.051 0.000 1.134 103 F CA -1.434 56.610 58.000 0.072 0.000 0.968 103 F CB 1.701 40.766 39.000 0.108 0.000 1.205 103 F HN 0.576 nan 8.300 nan 0.000 0.436 104 E N 2.257 122.588 120.200 0.217 0.000 2.165 104 E HA 0.720 5.071 4.350 0.001 0.000 0.266 104 E C -0.759 175.897 176.600 0.093 0.000 0.889 104 E CA -0.768 55.704 56.400 0.121 0.000 0.756 104 E CB 1.621 31.367 29.700 0.078 0.000 1.131 104 E HN 0.728 nan 8.360 nan 0.000 0.411 105 A N 5.108 127.974 122.820 0.077 0.000 2.483 105 A HA 0.220 4.541 4.320 0.001 0.000 0.238 105 A C -1.800 175.808 177.584 0.039 0.000 1.070 105 A CA -1.032 51.036 52.037 0.053 0.000 0.770 105 A CB -0.003 19.024 19.000 0.045 0.000 1.008 105 A HN 0.639 nan 8.150 nan 0.000 0.497 106 P HA -0.061 nan 4.420 nan 0.000 0.242 106 P C 0.138 177.450 177.300 0.020 0.000 1.198 106 P CA 1.099 64.214 63.100 0.024 0.000 0.756 106 P CB -0.093 31.618 31.700 0.018 0.000 0.911 107 N N -1.637 117.075 118.700 0.021 0.000 2.184 107 N HA 0.029 4.770 4.740 0.001 0.000 0.206 107 N C 0.299 175.820 175.510 0.017 0.000 1.151 107 N CA -0.267 52.794 53.050 0.017 0.000 0.878 107 N CB -0.645 37.851 38.487 0.015 0.000 1.014 107 N HN -0.042 nan 8.380 nan 0.000 0.512 108 Q N -0.838 118.975 119.800 0.021 0.000 2.480 108 Q HA -0.259 4.082 4.340 0.001 0.000 0.265 108 Q C 0.040 176.050 176.000 0.016 0.000 1.072 108 Q CA 1.209 57.023 55.803 0.019 0.000 1.018 108 Q CB -1.479 27.268 28.738 0.014 0.000 1.433 108 Q HN 0.603 nan 8.270 nan 0.000 0.513 109 E N 0.175 120.386 120.200 0.019 0.000 2.206 109 E HA 0.135 4.485 4.350 0.001 0.000 0.195 109 E C 0.368 176.979 176.600 0.019 0.000 0.935 109 E CA 0.175 56.584 56.400 0.016 0.000 0.875 109 E CB 0.462 30.170 29.700 0.014 0.000 0.841 109 E HN 0.106 nan 8.360 nan 0.000 0.477 110 K N 1.085 121.503 120.400 0.030 0.000 2.159 110 K HA 0.446 4.767 4.320 0.001 0.000 0.266 110 K C -1.490 175.141 176.600 0.051 0.000 0.975 110 K CA -0.385 55.926 56.287 0.039 0.000 0.865 110 K CB 1.540 34.071 32.500 0.051 0.000 1.087 110 K HN -0.182 nan 8.250 nan 0.000 0.446 111 V N 2.381 122.321 119.914 0.043 0.000 2.697 111 V HA 0.220 4.341 4.120 0.001 0.000 0.300 111 V C -1.130 174.971 176.094 0.012 0.000 1.115 111 V CA -0.930 61.396 62.300 0.043 0.000 0.912 111 V CB 2.048 33.876 31.823 0.008 0.000 1.024 111 V HN 0.829 nan 8.190 nan 0.000 0.431 112 S N 2.861 118.583 115.700 0.036 0.000 2.537 112 S HA 0.637 5.108 4.470 0.001 0.000 0.301 112 S C -0.993 173.466 174.600 -0.234 0.000 1.092 112 S CA -0.668 57.480 58.200 -0.086 0.000 1.048 112 S CB 1.967 65.263 63.200 0.160 0.000 1.053 112 S HN 0.806 nan 8.310 nan 0.000 0.501 113 D N 1.262 121.429 120.400 -0.389 0.000 2.505 113 D HA 0.327 4.968 4.640 0.001 0.000 0.250 113 D C -1.790 174.231 176.300 -0.464 0.000 1.164 113 D CA -0.269 53.525 54.000 -0.342 0.000 0.870 113 D CB 0.847 41.511 40.800 -0.227 0.000 1.160 113 D HN 0.450 nan 8.370 nan 0.000 0.549 114 Y N 1.997 122.119 120.300 -0.297 0.000 2.326 114 Y HA 0.226 4.776 4.550 0.001 0.000 0.331 114 Y C 0.310 176.103 175.900 -0.179 0.000 0.962 114 Y CA -0.860 57.108 58.100 -0.221 0.000 1.167 114 Y CB 1.499 39.806 38.460 -0.255 0.000 1.148 114 Y HN 0.234 nan 8.280 nan 0.000 0.463 115 E N 3.787 123.980 120.200 -0.012 0.000 2.176 115 E HA 0.485 4.836 4.350 0.001 0.000 0.267 115 E C -1.214 175.378 176.600 -0.013 0.000 0.893 115 E CA -1.037 55.344 56.400 -0.031 0.000 0.761 115 E CB 2.281 31.948 29.700 -0.055 0.000 1.133 115 E HN 0.667 nan 8.360 nan 0.000 0.409 116 M N 3.984 123.571 119.600 -0.022 0.000 2.061 116 M HA 0.285 4.765 4.480 0.001 0.000 0.346 116 M C -0.676 175.611 176.300 -0.022 0.000 1.112 116 M CA -0.530 54.759 55.300 -0.019 0.000 1.021 116 M CB 0.751 33.329 32.600 -0.037 0.000 1.530 116 M HN 0.421 nan 8.290 nan 0.000 0.437 117 K N 4.175 124.568 120.400 -0.011 0.000 2.543 117 K HA -0.009 4.312 4.320 0.001 0.000 0.279 117 K C -0.357 176.237 176.600 -0.010 0.000 1.001 117 K CA 0.441 56.723 56.287 -0.008 0.000 1.088 117 K CB 0.350 32.850 32.500 -0.001 0.000 0.863 117 K HN 0.716 nan 8.250 nan 0.000 0.488 118 L N 2.284 123.502 121.223 -0.009 0.000 2.985 118 L HA 0.513 4.854 4.340 0.001 0.000 0.201 118 L C 0.460 177.334 176.870 0.007 0.000 1.291 118 L CA -0.770 54.066 54.840 -0.007 0.000 1.141 118 L CB 0.432 42.487 42.059 -0.007 0.000 2.131 118 L HN 0.660 nan 8.230 nan 0.000 0.538 119 M N -0.982 118.627 119.600 0.015 0.000 3.008 119 M HA 0.304 4.785 4.480 0.001 0.000 0.271 119 M C -2.244 174.072 176.300 0.026 0.000 1.265 119 M CA -0.529 54.785 55.300 0.023 0.000 0.817 119 M CB 2.547 35.166 32.600 0.033 0.000 1.638 119 M HN 0.307 nan 8.290 nan 0.000 0.479 120 D N 1.688 122.105 120.400 0.027 0.000 2.788 120 D HA 0.661 5.302 4.640 0.001 0.000 0.247 120 D C -1.959 174.359 176.300 0.029 0.000 1.236 120 D CA -0.190 53.825 54.000 0.026 0.000 0.898 120 D CB 1.513 42.324 40.800 0.019 0.000 1.401 120 D HN 0.382 nan 8.370 nan 0.000 0.549 121 L N 0.787 122.029 121.223 0.032 0.000 2.465 121 L HA 0.655 4.996 4.340 0.001 0.000 0.257 121 L C -0.584 176.303 176.870 0.027 0.000 0.988 121 L CA -0.944 53.915 54.840 0.032 0.000 0.827 121 L CB 1.313 43.396 42.059 0.040 0.000 1.397 121 L HN 0.116 nan 8.230 nan 0.000 0.410 122 D N 0.432 120.847 120.400 0.025 0.000 2.210 122 D HA 0.580 5.221 4.640 0.001 0.000 0.249 122 D C -1.212 175.102 176.300 0.022 0.000 1.062 122 D CA 0.068 54.080 54.000 0.020 0.000 0.891 122 D CB 2.392 43.204 40.800 0.019 0.000 1.186 122 D HN 0.529 nan 8.370 nan 0.000 0.432 123 V N 3.582 123.503 119.914 0.012 0.000 2.653 123 V HA 0.122 4.243 4.120 0.001 0.000 0.298 123 V C -0.707 175.376 176.094 -0.019 0.000 1.097 123 V CA -0.728 61.575 62.300 0.004 0.000 0.908 123 V CB 1.801 33.627 31.823 0.004 0.000 1.024 123 V HN 0.535 nan 8.190 nan 0.000 0.435 124 E N 5.452 125.634 120.200 -0.030 0.000 2.161 124 E HA 0.154 4.505 4.350 0.001 0.000 0.263 124 E C -0.025 176.522 176.600 -0.089 0.000 1.185 124 E CA -0.215 56.149 56.400 -0.060 0.000 0.938 124 E CB 0.450 30.100 29.700 -0.083 0.000 1.023 124 E HN 0.622 nan 8.360 nan 0.000 0.433 125 Q N 1.960 121.717 119.800 -0.072 0.000 2.308 125 Q HA 0.406 4.747 4.340 0.001 0.000 0.207 125 Q C -0.609 175.332 176.000 -0.097 0.000 1.035 125 Q CA -0.430 55.323 55.803 -0.084 0.000 1.008 125 Q CB 0.817 29.515 28.738 -0.067 0.000 1.168 125 Q HN 0.396 nan 8.270 nan 0.000 0.565 126 L N -0.944 120.214 121.223 -0.109 0.000 2.482 126 L HA 0.497 4.838 4.340 0.001 0.000 0.263 126 L C -0.396 176.406 176.870 -0.114 0.000 0.957 126 L CA -0.199 54.569 54.840 -0.119 0.000 0.836 126 L CB 2.113 44.078 42.059 -0.156 0.000 1.324 126 L HN 0.646 nan 8.230 nan 0.000 0.406 127 G N 3.153 111.896 108.800 -0.095 0.000 2.355 127 G HA2 0.498 4.459 3.960 0.001 0.000 0.276 127 G HA3 0.498 4.459 3.960 0.001 0.000 0.276 127 G C -0.710 174.128 174.900 -0.102 0.000 1.198 127 G CA 0.039 45.089 45.100 -0.084 0.000 0.876 127 G HN 0.566 nan 8.290 nan 0.000 0.478 128 I N 4.277 124.787 120.570 -0.100 0.000 2.714 128 I HA 0.254 4.425 4.170 0.001 0.000 0.276 128 I C -1.857 174.225 176.117 -0.058 0.000 1.196 128 I CA -1.843 59.387 61.300 -0.116 0.000 1.068 128 I CB 1.777 39.672 38.000 -0.176 0.000 1.291 128 I HN 0.389 nan 8.210 nan 0.000 0.530 129 P HA 0.139 nan 4.420 nan 0.000 0.271 129 P C -0.508 176.778 177.300 -0.023 0.000 1.216 129 P CA -0.140 62.939 63.100 -0.034 0.000 0.776 129 P CB 0.693 32.369 31.700 -0.041 0.000 0.881 130 E N 1.475 121.665 120.200 -0.018 0.000 2.480 130 E HA 0.014 4.365 4.350 0.001 0.000 0.258 130 E C 0.150 176.719 176.600 -0.052 0.000 0.984 130 E CA 0.477 56.869 56.400 -0.013 0.000 0.930 130 E CB 0.179 29.874 29.700 -0.009 0.000 0.936 130 E HN 0.440 nan 8.360 nan 0.000 0.466 131 Q N 1.670 121.417 119.800 -0.088 0.000 2.418 131 Q HA 0.443 4.784 4.340 0.001 0.000 0.282 131 Q C -0.998 174.821 176.000 -0.301 0.000 1.044 131 Q CA -0.983 54.696 55.803 -0.207 0.000 0.813 131 Q CB 1.573 30.136 28.738 -0.292 0.000 1.428 131 Q HN 0.270 nan 8.270 nan 0.000 0.402 132 E N 0.638 120.674 120.200 -0.273 0.000 2.349 132 E HA 0.276 4.627 4.350 0.001 0.000 0.262 132 E C -1.260 175.099 176.600 -0.402 0.000 1.088 132 E CA -0.383 55.890 56.400 -0.211 0.000 0.899 132 E CB 0.843 30.481 29.700 -0.103 0.000 1.044 132 E HN 0.428 nan 8.360 nan 0.000 0.420 133 Y N -0.046 120.247 120.300 -0.013 0.000 2.409 133 Y HA 0.062 4.613 4.550 0.001 0.000 0.343 133 Y C 0.972 176.865 175.900 -0.012 0.000 0.973 133 Y CA -0.602 57.491 58.100 -0.011 0.000 1.064 133 Y CB 1.951 40.396 38.460 -0.026 0.000 1.207 133 Y HN 0.552 nan 8.280 nan 0.000 0.452 134 S N 0.333 116.119 115.700 0.144 0.000 2.720 134 S HA 0.133 4.604 4.470 0.001 0.000 0.222 134 S C 0.060 174.700 174.600 0.066 0.000 0.958 134 S CA -0.124 58.120 58.200 0.074 0.000 0.943 134 S CB -0.547 62.681 63.200 0.048 0.000 0.779 134 S HN 0.614 nan 8.310 nan 0.000 0.526 135 C N -0.059 119.292 119.300 0.085 0.000 3.213 135 C HA 0.537 4.998 4.460 0.001 0.000 0.424 135 C C -1.593 173.402 174.990 0.009 0.000 0.995 135 C CA -0.467 58.572 59.018 0.035 0.000 1.109 135 C CB 0.527 28.278 27.740 0.019 0.000 1.526 135 C HN 0.289 nan 8.230 nan 0.000 0.616 136 V N 5.502 125.405 119.914 -0.019 0.000 2.808 136 V HA 0.688 4.809 4.120 0.001 0.000 0.308 136 V C -0.564 175.487 176.094 -0.071 0.000 1.099 136 V CA -0.447 61.815 62.300 -0.064 0.000 0.920 136 V CB 2.221 34.011 31.823 -0.055 0.000 1.014 136 V HN 0.826 nan 8.190 nan 0.000 0.425 137 V N 4.996 124.848 119.914 -0.104 0.000 2.409 137 V HA 0.507 4.628 4.120 0.001 0.000 0.291 137 V C 0.042 176.068 176.094 -0.113 0.000 1.020 137 V CA -0.951 61.299 62.300 -0.083 0.000 0.848 137 V CB 1.791 33.580 31.823 -0.057 0.000 0.990 137 V HN 0.708 nan 8.190 nan 0.000 0.430 138 K N 4.659 125.011 120.400 -0.081 0.000 2.118 138 K HA 0.794 5.115 4.320 0.001 0.000 0.267 138 K C -0.762 175.803 176.600 -0.058 0.000 0.991 138 K CA -0.471 55.764 56.287 -0.086 0.000 0.916 138 K CB 1.746 34.210 32.500 -0.060 0.000 1.041 138 K HN 0.579 nan 8.250 nan 0.000 0.455 139 M N 1.642 121.202 119.600 -0.066 0.000 2.605 139 M HA 0.200 4.681 4.480 0.001 0.000 0.281 139 M C -2.728 173.560 176.300 -0.021 0.000 1.166 139 M CA -1.696 53.587 55.300 -0.029 0.000 0.875 139 M CB 2.704 35.284 32.600 -0.033 0.000 1.732 139 M HN 0.168 nan 8.290 nan 0.000 0.504 140 P HA 0.143 nan 4.420 nan 0.000 0.267 140 P C -0.041 177.299 177.300 0.067 0.000 1.209 140 P CA 0.401 63.519 63.100 0.030 0.000 0.763 140 P CB 0.736 32.454 31.700 0.029 0.000 0.816 141 S N 3.483 119.239 115.700 0.093 0.000 2.393 141 S HA -0.240 4.231 4.470 0.001 0.000 0.235 141 S C 2.184 176.884 174.600 0.167 0.000 1.061 141 S CA 2.217 60.530 58.200 0.188 0.000 1.129 141 S CB -1.230 62.092 63.200 0.204 0.000 1.011 141 S HN 0.745 nan 8.310 nan 0.000 0.436 142 G N 0.357 109.213 108.800 0.093 0.000 2.440 142 G HA2 -0.253 3.708 3.960 0.001 0.000 0.218 142 G HA3 -0.253 3.708 3.960 0.001 0.000 0.218 142 G C 1.231 176.143 174.900 0.020 0.000 1.154 142 G CA 1.079 46.206 45.100 0.046 0.000 0.767 142 G HN 0.592 nan 8.290 nan 0.000 0.552 143 E N -0.786 119.431 120.200 0.029 0.000 2.204 143 E HA -0.071 4.280 4.350 0.001 0.000 0.194 143 E C 1.951 178.535 176.600 -0.027 0.000 0.989 143 E CA 0.282 56.676 56.400 -0.009 0.000 0.824 143 E CB -0.168 29.534 29.700 0.003 0.000 0.756 143 E HN 0.425 nan 8.360 nan 0.000 0.477 144 F N 0.474 120.350 119.950 -0.124 0.000 2.325 144 F HA 0.050 4.578 4.527 0.001 0.000 0.299 144 F C 1.821 177.525 175.800 -0.160 0.000 1.090 144 F CA 1.169 59.060 58.000 -0.182 0.000 1.392 144 F CB -0.191 38.741 39.000 -0.113 0.000 1.053 144 F HN 0.019 nan 8.300 nan 0.000 0.521 145 A N 0.205 122.919 122.820 -0.177 0.000 1.935 145 A HA -0.016 4.305 4.320 0.001 0.000 0.214 145 A C 2.386 179.790 177.584 -0.300 0.000 1.178 145 A CA 0.820 52.695 52.037 -0.270 0.000 0.640 145 A CB -0.524 18.422 19.000 -0.091 0.000 0.825 145 A HN 0.327 nan 8.150 nan 0.000 0.447 146 R N -0.372 119.997 120.500 -0.219 0.000 2.075 146 R HA -0.024 4.317 4.340 0.001 0.000 0.232 146 R C 1.977 178.112 176.300 -0.275 0.000 1.126 146 R CA 1.473 57.450 56.100 -0.206 0.000 0.963 146 R CB -0.449 29.769 30.300 -0.137 0.000 0.858 146 R HN 0.554 nan 8.270 nan 0.000 0.435 147 I N 0.220 120.592 120.570 -0.329 0.000 2.151 147 I HA -0.414 3.757 4.170 0.001 0.000 0.243 147 I C 2.334 178.186 176.117 -0.442 0.000 1.080 147 I CA 1.321 62.382 61.300 -0.398 0.000 1.339 147 I CB -0.360 37.295 38.000 -0.574 0.000 1.039 147 I HN 0.330 nan 8.210 nan 0.000 0.409 148 C N -0.175 118.774 119.300 -0.584 0.000 2.450 148 C HA -0.072 4.389 4.460 0.001 0.000 0.279 148 C C 2.866 177.618 174.990 -0.396 0.000 1.335 148 C CA 0.228 58.943 59.018 -0.504 0.000 1.749 148 C CB -1.147 26.203 27.740 -0.649 0.000 1.963 148 C HN 0.417 nan 8.230 nan 0.000 0.501 149 R N 1.298 121.568 120.500 -0.384 0.000 2.082 149 R HA -0.128 4.213 4.340 0.001 0.000 0.228 149 R C 1.855 177.812 176.300 -0.571 0.000 1.140 149 R CA 2.054 57.914 56.100 -0.400 0.000 0.920 149 R CB -0.621 29.506 30.300 -0.289 0.000 0.828 149 R HN 0.402 nan 8.270 nan 0.000 0.430 150 D N 0.645 120.787 120.400 -0.430 0.000 2.653 150 D HA -0.282 4.359 4.640 0.001 0.000 0.199 150 D C 1.848 177.947 176.300 -0.334 0.000 1.042 150 D CA 1.813 55.606 54.000 -0.345 0.000 0.876 150 D CB -0.572 40.105 40.800 -0.205 0.000 1.010 150 D HN 0.249 nan 8.370 nan 0.000 0.473 151 L N 0.604 121.676 121.223 -0.251 0.000 2.201 151 L HA -0.127 4.214 4.340 0.001 0.000 0.212 151 L C 2.357 179.143 176.870 -0.141 0.000 1.105 151 L CA 1.299 56.051 54.840 -0.146 0.000 0.775 151 L CB -0.414 41.588 42.059 -0.095 0.000 0.913 151 L HN 0.113 nan 8.230 nan 0.000 0.440 152 S N -2.299 113.262 115.700 -0.230 0.000 2.522 152 S HA -0.110 4.361 4.470 0.001 0.000 0.227 152 S C 1.552 176.126 174.600 -0.043 0.000 0.986 152 S CA 0.250 58.359 58.200 -0.152 0.000 0.929 152 S CB -0.435 62.650 63.200 -0.193 0.000 0.769 152 S HN 0.450 nan 8.310 nan 0.000 0.529 153 H N 1.002 120.032 119.070 -0.066 0.000 2.555 153 H HA 0.301 4.858 4.556 0.001 0.000 0.269 153 H C 1.463 176.769 175.328 -0.037 0.000 0.988 153 H CA 0.157 56.174 56.048 -0.052 0.000 1.178 153 H CB -0.037 29.694 29.762 -0.051 0.000 1.373 153 H HN 0.423 nan 8.280 nan 0.000 0.588 154 I N -1.380 119.226 120.570 0.061 0.000 3.445 154 I HA 0.251 4.422 4.170 0.001 0.000 0.288 154 I C 1.351 177.480 176.117 0.020 0.000 1.198 154 I CA 0.628 61.948 61.300 0.033 0.000 1.417 154 I CB -0.038 37.971 38.000 0.016 0.000 1.205 154 I HN 0.143 nan 8.210 nan 0.000 0.448 155 G N 1.069 109.875 108.800 0.010 0.000 2.663 155 G HA2 0.378 4.339 3.960 0.001 0.000 0.299 155 G HA3 0.378 4.339 3.960 0.001 0.000 0.299 155 G C -1.158 173.742 174.900 0.000 0.000 1.372 155 G CA 0.101 45.206 45.100 0.008 0.000 0.781 155 G HN 0.111 nan 8.290 nan 0.000 0.491 156 D N -1.491 118.913 120.400 0.007 0.000 2.513 156 D HA 0.538 5.179 4.640 0.001 0.000 0.222 156 D C 0.432 176.747 176.300 0.024 0.000 1.210 156 D CA 0.509 54.514 54.000 0.007 0.000 0.825 156 D CB 0.835 41.644 40.800 0.015 0.000 1.037 156 D HN 0.784 nan 8.370 nan 0.000 0.506 157 A N -0.561 122.277 122.820 0.029 0.000 2.609 157 A HA 0.674 4.995 4.320 0.001 0.000 0.291 157 A C -1.799 175.823 177.584 0.064 0.000 1.096 157 A CA -0.717 51.353 52.037 0.055 0.000 0.684 157 A CB 2.146 21.172 19.000 0.043 0.000 1.282 157 A HN 0.300 nan 8.150 nan 0.000 0.412 158 V N 1.453 121.437 119.914 0.116 0.000 2.531 158 V HA 0.600 4.721 4.120 0.001 0.000 0.301 158 V C -0.950 175.226 176.094 0.137 0.000 1.034 158 V CA -0.506 61.882 62.300 0.145 0.000 0.865 158 V CB 1.669 33.620 31.823 0.213 0.000 0.995 158 V HN 0.916 nan 8.190 nan 0.000 0.424 159 V N 8.417 128.376 119.914 0.074 0.000 2.427 159 V HA 0.398 4.519 4.120 0.001 0.000 0.268 159 V C 0.263 176.377 176.094 0.033 0.000 1.046 159 V CA -0.070 62.241 62.300 0.019 0.000 0.970 159 V CB 0.913 32.728 31.823 -0.013 0.000 1.001 159 V HN 0.687 nan 8.190 nan 0.000 0.476 160 I N 4.575 125.172 120.570 0.044 0.000 2.312 160 I HA 0.373 4.544 4.170 0.001 0.000 0.290 160 I C 0.284 176.327 176.117 -0.124 0.000 1.008 160 I CA 0.252 61.491 61.300 -0.102 0.000 1.226 160 I CB 1.514 39.555 38.000 0.068 0.000 1.371 160 I HN 0.634 nan 8.210 nan 0.000 0.468 161 S N 6.245 121.812 115.700 -0.222 0.000 2.519 161 S HA 0.488 4.959 4.470 0.001 0.000 0.309 161 S C -0.918 173.585 174.600 -0.162 0.000 1.100 161 S CA -0.463 57.653 58.200 -0.139 0.000 1.059 161 S CB 1.287 64.425 63.200 -0.104 0.000 1.008 161 S HN 0.732 nan 8.310 nan 0.000 0.478 162 C N 4.516 123.756 119.300 -0.100 0.000 2.411 162 C HA 0.967 5.428 4.460 0.001 0.000 0.330 162 C C 0.380 175.339 174.990 -0.052 0.000 1.224 162 C CA 0.118 59.085 59.018 -0.085 0.000 1.770 162 C CB 0.183 27.886 27.740 -0.062 0.000 2.297 162 C HN 1.115 nan 8.230 nan 0.000 0.507 163 A N 3.756 126.550 122.820 -0.044 0.000 2.530 163 A HA 0.689 5.010 4.320 0.001 0.000 0.288 163 A C -0.379 177.194 177.584 -0.018 0.000 1.172 163 A CA -0.597 51.424 52.037 -0.026 0.000 0.733 163 A CB 0.913 19.899 19.000 -0.023 0.000 1.320 163 A HN 0.799 nan 8.150 nan 0.000 0.419 164 K N 1.068 121.461 120.400 -0.012 0.000 2.968 164 K HA 0.227 4.548 4.320 0.001 0.000 0.249 164 K C -1.081 175.515 176.600 -0.006 0.000 1.062 164 K CA 0.639 56.921 56.287 -0.008 0.000 1.215 164 K CB -0.199 32.297 32.500 -0.006 0.000 1.097 164 K HN 0.589 nan 8.250 nan 0.000 0.462 165 D N -2.013 118.383 120.400 -0.006 0.000 4.523 165 D HA 0.033 4.674 4.640 0.001 0.000 0.124 165 D C -0.154 176.147 176.300 0.001 0.000 0.770 165 D CA -0.444 53.556 54.000 -0.001 0.000 0.788 165 D CB -0.765 40.035 40.800 -0.000 0.000 1.537 165 D HN 0.150 nan 8.370 nan 0.000 0.564 166 G N -0.835 107.964 108.800 -0.002 0.000 2.380 166 G HA2 0.528 4.489 3.960 0.001 0.000 0.305 166 G HA3 0.528 4.489 3.960 0.001 0.000 0.305 166 G C -2.002 172.886 174.900 -0.021 0.000 1.672 166 G CA -0.248 44.852 45.100 0.001 0.000 0.904 166 G HN 0.688 nan 8.290 nan 0.000 0.686 167 V N 1.395 121.300 119.914 -0.014 0.000 2.680 167 V HA 0.937 5.058 4.120 0.001 0.000 0.309 167 V C -0.480 175.540 176.094 -0.122 0.000 1.052 167 V CA -0.995 61.236 62.300 -0.115 0.000 0.908 167 V CB 1.827 33.573 31.823 -0.129 0.000 1.001 167 V HN 1.016 nan 8.190 nan 0.000 0.431 168 K N 5.494 125.730 120.400 -0.273 0.000 2.426 168 K HA 0.627 4.947 4.320 0.001 0.000 0.254 168 K C -1.946 174.484 176.600 -0.283 0.000 0.936 168 K CA -0.464 55.747 56.287 -0.126 0.000 0.801 168 K CB 1.390 33.855 32.500 -0.060 0.000 1.139 168 K HN 0.521 nan 8.250 nan 0.000 0.424 169 F N 1.605 121.581 119.950 0.043 0.000 2.443 169 F HA 0.492 5.019 4.527 0.001 0.000 0.335 169 F C -0.063 175.752 175.800 0.025 0.000 1.104 169 F CA -0.607 57.423 58.000 0.049 0.000 1.013 169 F CB 2.253 41.287 39.000 0.056 0.000 1.136 169 F HN 0.343 nan 8.300 nan 0.000 0.470 170 S N 1.196 116.990 115.700 0.157 0.000 2.549 170 S HA 0.945 5.416 4.470 0.001 0.000 0.280 170 S C -0.880 173.762 174.600 0.070 0.000 1.109 170 S CA -0.786 57.466 58.200 0.087 0.000 0.905 170 S CB 2.103 65.329 63.200 0.044 0.000 1.081 170 S HN 0.862 nan 8.310 nan 0.000 0.477 171 A N 1.197 124.044 122.820 0.045 0.000 2.569 171 A HA 0.949 5.270 4.320 0.001 0.000 0.290 171 A C -0.882 176.713 177.584 0.019 0.000 1.136 171 A CA -0.764 51.290 52.037 0.029 0.000 0.710 171 A CB 1.913 20.925 19.000 0.020 0.000 1.303 171 A HN 0.655 nan 8.150 nan 0.000 0.413 172 S N -1.443 114.265 115.700 0.014 0.000 2.536 172 S HA 0.823 5.294 4.470 0.001 0.000 0.271 172 S C -0.360 174.246 174.600 0.010 0.000 1.134 172 S CA 0.270 58.477 58.200 0.011 0.000 0.897 172 S CB 1.662 64.867 63.200 0.008 0.000 1.094 172 S HN 2.306 nan 8.310 nan 0.000 0.473 173 G N 1.744 110.549 108.800 0.009 0.000 2.495 173 G HA2 0.364 4.325 3.960 0.001 0.000 0.294 173 G HA3 0.364 4.325 3.960 0.001 0.000 0.294 173 G C -0.274 174.631 174.900 0.007 0.000 1.397 173 G CA -0.608 44.498 45.100 0.009 0.000 0.790 173 G HN 0.580 nan 8.290 nan 0.000 0.486 174 E N -0.772 119.432 120.200 0.006 0.000 2.219 174 E HA -0.186 4.165 4.350 0.001 0.000 0.198 174 E C 2.311 178.914 176.600 0.004 0.000 0.998 174 E CA 1.725 58.128 56.400 0.004 0.000 0.818 174 E CB -0.160 29.542 29.700 0.003 0.000 0.741 174 E HN 0.389 nan 8.360 nan 0.000 0.477 175 L N -3.637 117.589 121.223 0.005 0.000 2.585 175 L HA 0.414 4.755 4.340 0.001 0.000 0.226 175 L C 0.878 177.752 176.870 0.005 0.000 1.113 175 L CA 0.870 55.712 54.840 0.004 0.000 0.876 175 L CB 0.590 42.651 42.059 0.004 0.000 1.072 175 L HN 0.032 nan 8.230 nan 0.000 0.468 176 G N 0.489 109.293 108.800 0.007 0.000 2.240 176 G HA2 0.114 4.075 3.960 0.001 0.000 0.199 176 G HA3 0.114 4.075 3.960 0.001 0.000 0.199 176 G C -1.503 173.402 174.900 0.009 0.000 1.342 176 G CA -0.232 44.873 45.100 0.007 0.000 1.145 176 G HN 0.779 nan 8.290 nan 0.000 0.477 177 N N -0.808 117.898 118.700 0.009 0.000 2.610 177 N HA 0.768 5.509 4.740 0.001 0.000 0.264 177 N C -0.395 175.123 175.510 0.013 0.000 1.348 177 N CA 0.341 53.398 53.050 0.011 0.000 0.819 177 N CB 1.619 40.112 38.487 0.010 0.000 1.521 177 N HN 1.742 nan 8.380 nan 0.000 0.497 178 G N -0.678 108.132 108.800 0.017 0.000 2.696 178 G HA2 0.603 4.564 3.960 0.001 0.000 0.295 178 G HA3 0.603 4.564 3.960 0.001 0.000 0.295 178 G C -1.841 173.077 174.900 0.031 0.000 1.398 178 G CA -0.862 44.250 45.100 0.020 0.000 0.920 178 G HN 1.103 nan 8.290 nan 0.000 0.492 179 N N -1.105 117.617 118.700 0.037 0.000 2.591 179 N HA 0.677 5.418 4.740 0.001 0.000 0.263 179 N C -1.569 173.982 175.510 0.069 0.000 1.308 179 N CA -0.881 52.206 53.050 0.061 0.000 0.837 179 N CB 1.936 40.455 38.487 0.052 0.000 1.548 179 N HN 0.449 nan 8.380 nan 0.000 0.493 180 I N -0.057 120.583 120.570 0.117 0.000 2.500 180 I HA 0.317 4.488 4.170 0.001 0.000 0.286 180 I C -0.917 175.306 176.117 0.177 0.000 1.063 180 I CA -0.720 60.653 61.300 0.122 0.000 1.062 180 I CB 1.891 39.954 38.000 0.105 0.000 1.223 180 I HN 0.529 nan 8.210 nan 0.000 0.435 181 K N 7.067 127.536 120.400 0.116 0.000 2.206 181 K HA 0.637 4.957 4.320 0.001 0.000 0.264 181 K C -1.501 175.166 176.600 0.110 0.000 0.967 181 K CA -0.216 56.136 56.287 0.107 0.000 0.844 181 K CB 1.104 33.638 32.500 0.057 0.000 1.099 181 K HN 0.547 nan 8.250 nan 0.000 0.441 182 L N 4.478 125.782 121.223 0.134 0.000 2.316 182 L HA 0.407 4.748 4.340 0.001 0.000 0.280 182 L C -0.435 176.481 176.870 0.076 0.000 1.006 182 L CA -0.545 54.368 54.840 0.122 0.000 0.836 182 L CB 1.593 43.771 42.059 0.199 0.000 1.221 182 L HN 0.866 nan 8.230 nan 0.000 0.418 195 V N 2.012 121.931 119.914 0.008 0.000 2.318 195 V HA 0.632 4.753 4.120 0.001 0.000 0.271 195 V C -0.121 175.977 176.094 0.007 0.000 1.030 195 V CA 0.219 62.527 62.300 0.013 0.000 0.844 195 V CB 0.975 32.817 31.823 0.031 0.000 1.015 195 V HN 0.532 nan 8.190 nan 0.000 0.460 196 T N 5.904 120.455 114.554 -0.004 0.000 2.916 196 T HA 0.668 5.019 4.350 0.001 0.000 0.298 196 T C -0.517 174.173 174.700 -0.017 0.000 1.031 196 T CA -0.342 61.753 62.100 -0.009 0.000 0.993 196 T CB 1.889 70.749 68.868 -0.012 0.000 1.045 196 T HN 0.307 nan 8.240 nan 0.000 0.454 197 I N 2.600 123.163 120.570 -0.012 0.000 2.362 197 I HA 0.356 4.527 4.170 0.001 0.000 0.289 197 I C -0.234 175.875 176.117 -0.014 0.000 0.994 197 I CA -0.635 60.655 61.300 -0.017 0.000 1.158 197 I CB 1.594 39.587 38.000 -0.013 0.000 1.315 197 I HN 0.611 nan 8.210 nan 0.000 0.451 198 E N 7.827 128.018 120.200 -0.016 0.000 2.183 198 E HA 0.383 4.734 4.350 0.001 0.000 0.250 198 E C -0.638 175.960 176.600 -0.002 0.000 0.901 198 E CA -0.359 56.036 56.400 -0.008 0.000 0.741 198 E CB 1.539 31.234 29.700 -0.008 0.000 1.182 198 E HN 0.470 nan 8.360 nan 0.000 0.425 199 M N 3.516 123.115 119.600 -0.001 0.000 2.046 199 M HA 0.378 4.858 4.480 0.001 0.000 0.309 199 M C -0.775 175.528 176.300 0.005 0.000 0.935 199 M CA -0.253 55.049 55.300 0.003 0.000 0.915 199 M CB 0.729 33.327 32.600 -0.003 0.000 1.474 199 M HN 0.322 nan 8.290 nan 0.000 0.415 200 N N 3.060 121.766 118.700 0.011 0.000 2.381 200 N HA -0.075 4.666 4.740 0.001 0.000 0.182 200 N C -0.466 175.048 175.510 0.007 0.000 1.025 200 N CA 0.824 53.879 53.050 0.008 0.000 0.888 200 N CB 0.242 38.734 38.487 0.010 0.000 0.965 200 N HN 0.783 nan 8.380 nan 0.000 0.438 201 E N -0.398 119.808 120.200 0.010 0.000 2.389 201 E HA 0.308 4.659 4.350 0.001 0.000 0.281 201 E C -3.278 173.326 176.600 0.007 0.000 1.072 201 E CA -1.817 54.587 56.400 0.006 0.000 0.845 201 E CB 0.997 30.701 29.700 0.006 0.000 1.239 201 E HN -0.257 nan 8.360 nan 0.000 0.434 202 P HA 0.041 nan 4.420 nan 0.000 0.267 202 P C -0.834 176.468 177.300 0.002 0.000 1.195 202 P CA -0.027 63.071 63.100 -0.003 0.000 0.773 202 P CB 0.465 32.160 31.700 -0.007 0.000 0.837 203 V N 1.903 121.816 119.914 -0.002 0.000 2.852 203 V HA 0.386 4.507 4.120 0.001 0.000 0.300 203 V C -0.614 175.477 176.094 -0.005 0.000 1.205 203 V CA -0.609 61.696 62.300 0.008 0.000 0.940 203 V CB 1.852 33.694 31.823 0.032 0.000 1.047 203 V HN 0.508 nan 8.190 nan 0.000 0.429 204 Q N 4.072 123.867 119.800 -0.009 0.000 2.321 204 Q HA 0.861 5.202 4.340 0.001 0.000 0.270 204 Q C -2.148 173.828 176.000 -0.041 0.000 1.032 204 Q CA -0.501 55.286 55.803 -0.027 0.000 0.784 204 Q CB 2.369 31.084 28.738 -0.038 0.000 1.264 204 Q HN 0.804 nan 8.270 nan 0.000 0.448 205 L N 1.616 122.804 121.223 -0.058 0.000 2.568 205 L HA 0.606 4.947 4.340 0.001 0.000 0.257 205 L C -1.104 175.518 176.870 -0.413 0.000 1.024 205 L CA -0.661 54.051 54.840 -0.213 0.000 0.854 205 L CB 3.121 45.093 42.059 -0.145 0.000 1.460 205 L HN 0.617 nan 8.230 nan 0.000 0.409 206 T N 1.154 115.276 114.554 -0.720 0.000 2.841 206 T HA 0.693 5.044 4.350 0.001 0.000 0.285 206 T C -1.206 172.992 174.700 -0.836 0.000 0.991 206 T CA -0.258 61.531 62.100 -0.520 0.000 0.966 206 T CB 0.768 69.490 68.868 -0.244 0.000 0.962 206 T HN 0.142 nan 8.240 nan 0.000 0.438 207 F N 1.062 121.052 119.950 0.067 0.000 2.577 207 F HA 0.716 5.244 4.527 0.001 0.000 0.318 207 F C 0.439 176.281 175.800 0.070 0.000 1.065 207 F CA -1.470 56.577 58.000 0.078 0.000 0.929 207 F CB 1.237 40.303 39.000 0.108 0.000 1.237 207 F HN 0.586 nan 8.300 nan 0.000 0.468 208 A N 2.171 125.161 122.820 0.284 0.000 2.454 208 A HA 0.397 4.717 4.320 0.001 0.000 0.260 208 A C 0.699 178.378 177.584 0.159 0.000 1.106 208 A CA -0.223 51.942 52.037 0.214 0.000 0.780 208 A CB -0.012 19.168 19.000 0.299 0.000 1.044 208 A HN 0.965 nan 8.150 nan 0.000 0.498 209 L N 2.018 123.275 121.223 0.057 0.000 2.395 209 L HA -0.043 4.298 4.340 0.001 0.000 0.218 209 L C 2.618 179.383 176.870 -0.176 0.000 1.130 209 L CA 0.710 55.515 54.840 -0.059 0.000 0.826 209 L CB -0.324 41.685 42.059 -0.083 0.000 0.941 209 L HN 0.892 nan 8.230 nan 0.000 0.451 210 R N -0.734 119.678 120.500 -0.147 0.000 2.070 210 R HA -0.191 4.150 4.340 0.001 0.000 0.233 210 R C 2.268 178.255 176.300 -0.522 0.000 1.137 210 R CA 1.966 57.846 56.100 -0.365 0.000 0.945 210 R CB -0.289 29.834 30.300 -0.294 0.000 0.845 210 R HN 0.211 nan 8.270 nan 0.000 0.430 211 Y N 0.411 120.622 120.300 -0.148 0.000 2.200 211 Y HA -0.149 4.402 4.550 0.001 0.000 0.290 211 Y C 2.132 177.457 175.900 -0.958 0.000 1.137 211 Y CA 1.128 59.088 58.100 -0.233 0.000 1.163 211 Y CB -0.245 38.131 38.460 -0.141 0.000 0.988 211 Y HN 0.036 nan 8.280 nan 0.000 0.518 212 L N -0.125 120.717 121.223 -0.634 0.000 2.079 212 L HA -0.276 4.065 4.340 0.001 0.000 0.210 212 L C 1.852 178.434 176.870 -0.480 0.000 1.081 212 L CA 1.193 55.654 54.840 -0.631 0.000 0.752 212 L CB -0.468 41.454 42.059 -0.228 0.000 0.896 212 L HN 0.291 nan 8.230 nan 0.000 0.433 213 N N -0.665 117.746 118.700 -0.481 0.000 2.457 213 N HA -0.081 4.660 4.740 0.001 0.000 0.180 213 N C 1.625 176.870 175.510 -0.442 0.000 1.050 213 N CA 0.916 53.693 53.050 -0.455 0.000 0.906 213 N CB 0.011 38.211 38.487 -0.477 0.000 0.968 213 N HN 0.232 nan 8.380 nan 0.000 0.445 214 F N -0.005 119.793 119.950 -0.254 0.000 2.187 214 F HA 0.016 4.544 4.527 0.001 0.000 0.295 214 F C 1.855 177.644 175.800 -0.019 0.000 1.091 214 F CA 0.504 58.450 58.000 -0.090 0.000 1.308 214 F CB -0.581 38.426 39.000 0.013 0.000 1.030 214 F HN -0.084 nan 8.300 nan 0.000 0.487 215 F N 0.794 120.667 119.950 -0.128 0.000 2.069 215 F HA -0.195 4.333 4.527 0.001 0.000 0.298 215 F C 2.830 178.426 175.800 -0.340 0.000 1.113 215 F CA 1.467 59.083 58.000 -0.640 0.000 1.214 215 F CB -2.314 36.344 39.000 -0.570 0.000 0.978 215 F HN 0.029 nan 8.300 nan 0.000 0.474 216 T N -1.770 112.829 114.554 0.076 0.000 3.026 216 T HA -0.223 4.128 4.350 0.001 0.000 0.271 216 T C 1.715 176.366 174.700 -0.082 0.000 1.149 216 T CA 1.196 63.345 62.100 0.081 0.000 1.088 216 T CB -0.611 68.254 68.868 -0.005 0.000 0.857 216 T HN 0.250 nan 8.240 nan 0.000 0.551 217 K N 0.861 121.207 120.400 -0.090 0.000 2.283 217 K HA 0.233 4.554 4.320 0.001 0.000 0.202 217 K C 2.337 178.856 176.600 -0.135 0.000 1.048 217 K CA 0.790 57.036 56.287 -0.068 0.000 0.948 217 K CB -0.287 32.230 32.500 0.029 0.000 0.742 217 K HN 0.494 nan 8.250 nan 0.000 0.458 218 A N 0.382 123.018 122.820 -0.307 0.000 2.239 218 A HA -0.079 4.242 4.320 0.001 0.000 0.209 218 A C 1.849 179.120 177.584 -0.523 0.000 1.171 218 A CA 1.219 53.015 52.037 -0.402 0.000 0.768 218 A CB -0.563 18.119 19.000 -0.530 0.000 0.790 218 A HN 0.245 nan 8.150 nan 0.000 0.478 219 T N 0.502 114.820 114.554 -0.394 0.000 2.833 219 T HA -0.038 4.313 4.350 0.001 0.000 0.269 219 T C -0.709 173.963 174.700 -0.048 0.000 1.054 219 T CA 1.499 63.492 62.100 -0.179 0.000 1.135 219 T CB -0.624 68.235 68.868 -0.015 0.000 0.869 219 T HN 0.369 nan 8.240 nan 0.000 0.466 220 P HA 0.193 nan 4.420 nan 0.000 0.242 220 P C 0.944 178.240 177.300 -0.007 0.000 1.197 220 P CA 0.524 63.613 63.100 -0.019 0.000 0.765 220 P CB -0.123 31.564 31.700 -0.021 0.000 0.936 221 L N -2.382 118.832 121.223 -0.015 0.000 2.529 221 L HA 0.154 4.495 4.340 0.001 0.000 0.223 221 L C 0.911 177.818 176.870 0.061 0.000 1.113 221 L CA 0.352 55.204 54.840 0.020 0.000 0.861 221 L CB 0.190 42.263 42.059 0.023 0.000 1.012 221 L HN -0.034 nan 8.230 nan 0.000 0.461 222 S N -2.014 113.743 115.700 0.095 0.000 2.567 222 S HA 0.208 4.679 4.470 0.001 0.000 0.270 222 S C 0.356 175.028 174.600 0.120 0.000 1.152 222 S CA -0.050 58.221 58.200 0.119 0.000 0.835 222 S CB 1.388 64.695 63.200 0.178 0.000 1.115 222 S HN 0.043 nan 8.310 nan 0.000 0.459 223 S N 1.189 116.939 115.700 0.082 0.000 2.540 223 S HA 0.354 4.825 4.470 0.001 0.000 0.218 223 S C 0.357 174.993 174.600 0.060 0.000 0.977 223 S CA -0.057 58.182 58.200 0.066 0.000 0.918 223 S CB 0.028 63.252 63.200 0.040 0.000 0.806 223 S HN 0.668 nan 8.310 nan 0.000 0.496 224 T N 1.357 115.945 114.554 0.057 0.000 2.893 224 T HA 0.690 5.041 4.350 0.001 0.000 0.291 224 T C -1.473 173.199 174.700 -0.046 0.000 1.028 224 T CA -0.512 61.591 62.100 0.005 0.000 0.995 224 T CB 2.034 70.892 68.868 -0.017 0.000 1.051 224 T HN 0.139 nan 8.240 nan 0.000 0.470 225 V N 2.901 122.723 119.914 -0.154 0.000 2.876 225 V HA 0.867 4.988 4.120 0.001 0.000 0.312 225 V C -0.663 175.208 176.094 -0.372 0.000 1.085 225 V CA -0.477 61.580 62.300 -0.405 0.000 0.945 225 V CB 2.364 33.825 31.823 -0.604 0.000 1.017 225 V HN 1.108 nan 8.190 nan 0.000 0.428 226 T N 4.574 118.876 114.554 -0.421 0.000 2.885 226 T HA 0.768 5.119 4.350 0.001 0.000 0.285 226 T C -0.907 173.536 174.700 -0.429 0.000 1.019 226 T CA -0.705 61.188 62.100 -0.344 0.000 1.010 226 T CB 1.468 70.182 68.868 -0.258 0.000 1.022 226 T HN 0.592 nan 8.240 nan 0.000 0.466 227 L N 2.171 123.170 121.223 -0.374 0.000 2.349 227 L HA 0.601 4.942 4.340 0.001 0.000 0.278 227 L C -0.122 176.544 176.870 -0.341 0.000 0.996 227 L CA -0.853 53.754 54.840 -0.389 0.000 0.825 227 L CB 2.107 43.962 42.059 -0.341 0.000 1.243 227 L HN 0.688 nan 8.230 nan 0.000 0.412 228 S N 5.193 120.620 115.700 -0.455 0.000 2.473 228 S HA 0.871 5.341 4.470 0.001 0.000 0.307 228 S C -0.439 173.816 174.600 -0.575 0.000 1.094 228 S CA -0.678 57.171 58.200 -0.584 0.000 1.070 228 S CB 1.530 64.156 63.200 -0.958 0.000 1.019 228 S HN 0.628 nan 8.310 nan 0.000 0.480 229 M N 0.790 120.231 119.600 -0.265 0.000 2.520 229 M HA 0.760 5.241 4.480 0.001 0.000 0.280 229 M C -1.354 175.069 176.300 0.205 0.000 1.232 229 M CA -0.760 54.542 55.300 0.003 0.000 0.892 229 M CB 2.137 34.776 32.600 0.066 0.000 1.728 229 M HN 0.406 nan 8.290 nan 0.000 0.475 230 S N 0.401 116.257 115.700 0.260 0.000 2.607 230 S HA 0.835 5.306 4.470 0.001 0.000 0.273 230 S C -0.608 174.074 174.600 0.137 0.000 1.148 230 S CA -0.723 57.587 58.200 0.182 0.000 0.833 230 S CB 1.782 65.080 63.200 0.163 0.000 1.130 230 S HN 1.112 nan 8.310 nan 0.000 0.470 231 A N 1.333 124.204 122.820 0.085 0.000 2.592 231 A HA 0.281 4.602 4.320 0.001 0.000 0.250 231 A C 0.619 178.243 177.584 0.066 0.000 1.017 231 A CA 0.946 53.018 52.037 0.058 0.000 0.794 231 A CB -1.191 17.829 19.000 0.033 0.000 0.917 231 A HN 1.222 nan 8.150 nan 0.000 0.515 232 D N -0.472 119.965 120.400 0.062 0.000 2.704 232 D HA -0.062 4.579 4.640 0.001 0.000 0.232 232 D C -0.206 176.149 176.300 0.092 0.000 1.183 232 D CA 1.542 55.581 54.000 0.064 0.000 0.647 232 D CB -1.339 39.483 40.800 0.037 0.000 1.013 232 D HN 1.571 nan 8.370 nan 0.000 0.415 233 V N -2.566 117.434 119.914 0.143 0.000 2.932 233 V HA 0.796 4.916 4.120 0.001 0.000 0.307 233 V C -2.476 173.766 176.094 0.248 0.000 1.147 233 V CA -1.812 60.594 62.300 0.177 0.000 0.951 233 V CB 2.064 33.999 31.823 0.187 0.000 1.031 233 V HN 0.003 nan 8.190 nan 0.000 0.426 234 P HA 0.114 nan 4.420 nan 0.000 0.266 234 P C -0.284 177.151 177.300 0.226 0.000 1.193 234 P CA 0.019 63.290 63.100 0.285 0.000 0.770 234 P CB 0.539 32.420 31.700 0.302 0.000 0.836 235 L N 3.571 124.870 121.223 0.126 0.000 2.426 235 L HA 0.200 4.541 4.340 0.001 0.000 0.271 235 L C -0.703 175.999 176.870 -0.280 0.000 1.169 235 L CA 0.097 54.822 54.840 -0.193 0.000 0.836 235 L CB 0.489 42.069 42.059 -0.798 0.000 1.112 235 L HN 0.082 nan 8.230 nan 0.000 0.465 236 V N 5.687 125.320 119.914 -0.468 0.000 2.448 236 V HA 0.504 4.624 4.120 0.001 0.000 0.295 236 V C -0.485 175.295 176.094 -0.522 0.000 1.025 236 V CA -0.612 61.296 62.300 -0.653 0.000 0.859 236 V CB 1.791 33.111 31.823 -0.838 0.000 0.988 236 V HN 0.616 nan 8.190 nan 0.000 0.431 237 V N 4.262 123.917 119.914 -0.431 0.000 2.378 237 V HA 0.500 4.621 4.120 0.001 0.000 0.288 237 V C -0.220 175.705 176.094 -0.281 0.000 1.016 237 V CA -0.599 61.490 62.300 -0.352 0.000 0.840 237 V CB 1.610 33.328 31.823 -0.175 0.000 0.994 237 V HN 0.945 nan 8.190 nan 0.000 0.431 238 E N 3.607 123.567 120.200 -0.400 0.000 2.176 238 E HA 0.531 4.882 4.350 0.001 0.000 0.267 238 E C -1.898 174.493 176.600 -0.350 0.000 0.893 238 E CA -0.666 55.564 56.400 -0.283 0.000 0.761 238 E CB 1.462 30.985 29.700 -0.295 0.000 1.133 238 E HN 0.665 nan 8.360 nan 0.000 0.409 239 Y N 3.025 123.333 120.300 0.013 0.000 2.345 239 Y HA 0.302 4.853 4.550 0.001 0.000 0.331 239 Y C -0.003 175.930 175.900 0.055 0.000 0.959 239 Y CA -0.862 57.263 58.100 0.042 0.000 1.204 239 Y CB 1.438 39.959 38.460 0.101 0.000 1.135 239 Y HN 0.255 nan 8.280 nan 0.000 0.477 240 K N 4.598 125.088 120.400 0.149 0.000 2.285 240 K HA 0.397 4.718 4.320 0.001 0.000 0.286 240 K C -0.639 176.024 176.600 0.105 0.000 1.072 240 K CA -0.224 56.137 56.287 0.125 0.000 0.913 240 K CB 0.613 33.154 32.500 0.067 0.000 1.067 240 K HN 0.631 nan 8.250 nan 0.000 0.479 241 I N 3.693 124.314 120.570 0.084 0.000 2.308 241 I HA 0.075 4.246 4.170 0.001 0.000 0.293 241 I C 0.627 176.746 176.117 0.003 0.000 1.078 241 I CA -0.474 60.847 61.300 0.035 0.000 1.292 241 I CB 0.803 38.807 38.000 0.006 0.000 1.423 241 I HN 0.649 nan 8.210 nan 0.000 0.493 242 A N 6.191 129.015 122.820 0.007 0.000 2.570 242 A HA -0.131 4.190 4.320 0.001 0.000 0.274 242 A C 0.844 178.413 177.584 -0.025 0.000 0.943 242 A CA 0.495 52.529 52.037 -0.005 0.000 0.983 242 A CB -0.606 18.390 19.000 -0.006 0.000 0.802 242 A HN 1.071 nan 8.150 nan 0.000 0.456 243 D N 0.735 121.125 120.400 -0.018 0.000 2.894 243 D HA -0.201 4.439 4.640 0.001 0.000 0.216 243 D C -0.217 176.051 176.300 -0.054 0.000 1.245 243 D CA 1.740 55.724 54.000 -0.026 0.000 0.728 243 D CB -1.412 39.376 40.800 -0.020 0.000 0.924 243 D HN 0.985 nan 8.370 nan 0.000 0.395 244 M N -1.752 117.809 119.600 -0.065 0.000 1.591 244 M HA 0.300 4.781 4.480 0.001 0.000 0.298 244 M C 0.768 176.996 176.300 -0.121 0.000 0.849 244 M CA 0.873 56.107 55.300 -0.110 0.000 1.057 244 M CB 0.404 32.916 32.600 -0.147 0.000 2.104 244 M HN 0.665 nan 8.290 nan 0.000 0.794 245 G N 0.198 108.932 108.800 -0.109 0.000 2.480 245 G HA2 0.264 4.225 3.960 0.001 0.000 0.109 245 G HA3 0.264 4.225 3.960 0.001 0.000 0.109 245 G C -1.609 173.203 174.900 -0.148 0.000 1.172 245 G CA -0.210 44.755 45.100 -0.225 0.000 1.091 245 G HN 0.898 nan 8.290 nan 0.000 0.464 246 H N -1.596 117.464 119.070 -0.017 0.000 2.987 246 H HA 0.627 5.183 4.556 0.001 0.000 0.316 246 H C -2.258 173.050 175.328 -0.033 0.000 1.380 246 H CA -0.864 55.178 56.048 -0.008 0.000 1.160 246 H CB 1.488 31.243 29.762 -0.013 0.000 1.865 246 H HN 0.785 nan 8.280 nan 0.000 0.521 247 L N 1.687 123.024 121.223 0.189 0.000 2.313 247 L HA 0.467 4.808 4.340 0.001 0.000 0.283 247 L C -0.485 176.402 176.870 0.029 0.000 1.013 247 L CA -0.251 54.611 54.840 0.037 0.000 0.816 247 L CB 1.238 43.330 42.059 0.055 0.000 1.236 247 L HN 0.594 nan 8.230 nan 0.000 0.419 248 K N 4.326 124.641 120.400 -0.142 0.000 2.397 248 K HA 0.503 4.824 4.320 0.001 0.000 0.253 248 K C -1.690 174.704 176.600 -0.344 0.000 0.932 248 K CA -0.587 55.580 56.287 -0.200 0.000 0.795 248 K CB 2.125 34.500 32.500 -0.209 0.000 1.159 248 K HN 0.363 nan 8.250 nan 0.000 0.424 249 Y N 1.248 121.302 120.300 -0.409 0.000 2.429 249 Y HA 0.385 4.936 4.550 0.001 0.000 0.342 249 Y C -0.684 174.837 175.900 -0.631 0.000 1.004 249 Y CA -0.788 56.954 58.100 -0.597 0.000 1.075 249 Y CB 1.357 39.046 38.460 -1.285 0.000 1.214 249 Y HN 0.409 nan 8.280 nan 0.000 0.455 250 Y N 2.782 122.978 120.300 -0.173 0.000 2.393 250 Y HA 0.603 5.154 4.550 0.002 0.000 0.341 250 Y C -1.029 174.933 175.900 0.104 0.000 0.988 250 Y CA -1.103 56.974 58.100 -0.037 0.000 1.078 250 Y CB 1.853 40.302 38.460 -0.018 0.000 1.203 250 Y HN 0.391 nan 8.280 nan 0.000 0.453 251 L N 2.950 124.335 121.223 0.271 0.000 2.439 251 L HA 0.826 5.166 4.340 0.001 0.000 0.270 251 L C -0.633 176.420 176.870 0.305 0.000 0.972 251 L CA -0.960 54.071 54.840 0.318 0.000 0.836 251 L CB 1.258 43.538 42.059 0.367 0.000 1.255 251 L HN 0.701 nan 8.230 nan 0.000 0.404 252 A N 7.355 130.324 122.820 0.248 0.000 2.440 252 A HA 0.654 4.975 4.320 0.001 0.000 0.251 252 A C -2.340 175.420 177.584 0.294 0.000 1.089 252 A CA -0.899 51.280 52.037 0.236 0.000 0.779 252 A CB -0.570 18.510 19.000 0.133 0.000 1.022 252 A HN 0.597 nan 8.150 nan 0.000 0.492 253 P HA 0.131 nan 4.420 nan 0.000 0.272 253 P C -0.570 176.684 177.300 -0.076 0.000 1.223 253 P CA -0.155 62.932 63.100 -0.021 0.000 0.784 253 P CB 0.658 32.325 31.700 -0.053 0.000 0.923 254 K N 1.595 121.877 120.400 -0.196 0.000 2.237 254 K HA 0.365 4.685 4.320 0.001 0.000 0.270 254 K C 0.441 176.994 176.600 -0.079 0.000 1.015 254 K CA -0.453 55.780 56.287 -0.090 0.000 0.949 254 K CB 0.232 32.681 32.500 -0.085 0.000 0.976 254 K HN 0.498 nan 8.250 nan 0.000 0.472 255 I N -1.323 119.226 120.570 -0.035 0.000 2.740 255 I HA 0.383 4.553 4.170 0.001 0.000 0.303 255 I C -0.512 175.594 176.117 -0.018 0.000 1.044 255 I CA -1.100 60.185 61.300 -0.025 0.000 1.064 255 I CB 1.900 39.896 38.000 -0.007 0.000 1.249 255 I HN 0.457 nan 8.210 nan 0.000 0.433 256 E N 4.201 124.391 120.200 -0.017 0.000 2.529 256 E HA -0.053 4.298 4.350 0.001 0.000 0.259 256 E C -0.619 175.979 176.600 -0.004 0.000 0.966 256 E CA 0.464 56.858 56.400 -0.011 0.000 0.937 256 E CB 0.402 30.096 29.700 -0.011 0.000 0.923 256 E HN 0.614 nan 8.360 nan 0.000 0.468 257 D N 0.000 120.399 120.400 -0.001 0.000 6.856 257 D HA 0.000 4.641 4.640 0.001 0.000 0.175 257 D CA 0.000 54.002 54.000 0.003 0.000 0.868 257 D CB 0.000 40.803 40.800 0.005 0.000 0.688 257 D HN 0.000 nan 8.370 nan 0.000 0.683