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 3c32_1_A DATA FIRST_RESID 4 DATA SEQUENCE RTLIVTTILE EPYVMYRKSD KPLYGNDRFE GYCLDLLKEL SNILGFLYDV DATA SEQUENCE KLVPDGKYGA QNDKGEWNGM VKELIDHRAD LAVAPLTITY VREKVIDFSK DATA SEQUENCE PFMTLGISIL YRKGTPIDSA DDLAKQTKIE YGAVRDGSTM TFFKKSKIST DATA SEQUENCE YEKMWAFMSS RQQSALVKNS DEGIQRVLTT DYALLMESTS IEYVTQRNcN DATA SEQUENCE LTQIGGLIDS KGYGVGTPIG SPYRDKITIA ILQLQEEGKL HMMKEKWWRG DATA SEQUENCE NGcP 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.371 176.300 0.119 0.000 0.893 4 R CA 0.000 56.165 56.100 0.108 0.000 0.921 4 R CB 0.000 30.372 30.300 0.119 0.000 0.687 5 T N 3.178 117.777 114.554 0.075 0.000 2.749 5 T HA 0.411 4.761 4.350 0.001 0.000 0.287 5 T C 0.043 174.757 174.700 0.024 0.000 0.970 5 T CA -0.659 61.486 62.100 0.075 0.000 0.980 5 T CB 0.485 69.380 68.868 0.045 0.000 0.924 5 T HN 0.240 nan 8.240 nan 0.000 0.456 6 L N 3.906 125.132 121.223 0.005 0.000 2.334 6 L HA 0.484 4.824 4.340 0.001 0.000 0.277 6 L C -0.007 176.830 176.870 -0.056 0.000 1.075 6 L CA -1.175 53.575 54.840 -0.149 0.000 0.804 6 L CB 0.801 42.583 42.059 -0.462 0.000 1.174 6 L HN 0.369 nan 8.230 nan 0.000 0.438 7 I N 3.343 123.860 120.570 -0.089 0.000 2.342 7 I HA 0.246 4.416 4.170 0.001 0.000 0.291 7 I C 0.087 176.150 176.117 -0.090 0.000 1.010 7 I CA -0.375 60.895 61.300 -0.050 0.000 1.308 7 I CB 1.355 39.328 38.000 -0.044 0.000 1.400 7 I HN 0.161 nan 8.210 nan 0.000 0.488 8 V N 5.481 125.363 119.914 -0.053 0.000 2.409 8 V HA 0.308 4.428 4.120 0.001 0.000 0.291 8 V C 0.397 176.428 176.094 -0.105 0.000 1.020 8 V CA -0.577 61.663 62.300 -0.099 0.000 0.848 8 V CB 1.812 33.585 31.823 -0.083 0.000 0.990 8 V HN 0.839 nan 8.190 nan 0.000 0.430 9 T N 3.687 118.161 114.554 -0.133 0.000 2.882 9 T HA 0.614 4.964 4.350 0.001 0.000 0.287 9 T C -0.165 174.423 174.700 -0.186 0.000 0.992 9 T CA 0.196 62.210 62.100 -0.144 0.000 1.076 9 T CB 1.284 70.071 68.868 -0.136 0.000 0.961 9 T HN 0.924 nan 8.240 nan 0.000 0.490 10 T N 3.373 117.789 114.554 -0.229 0.000 2.671 10 T HA 0.707 5.058 4.350 0.001 0.000 0.300 10 T C -1.794 172.707 174.700 -0.331 0.000 1.238 10 T CA -0.657 61.270 62.100 -0.287 0.000 1.020 10 T CB 1.100 69.769 68.868 -0.333 0.000 1.503 10 T HN 0.685 nan 8.240 nan 0.000 0.497 11 I N 1.224 121.572 120.570 -0.371 0.000 2.827 11 I HA 0.502 4.673 4.170 0.001 0.000 0.298 11 I C -1.314 174.615 176.117 -0.313 0.000 1.235 11 I CA -1.195 59.883 61.300 -0.370 0.000 1.021 11 I CB 1.780 39.455 38.000 -0.542 0.000 1.259 11 I HN 0.591 nan 8.210 nan 0.000 0.427 12 L N 5.312 126.377 121.223 -0.264 0.000 2.410 12 L HA 0.345 4.686 4.340 0.001 0.000 0.273 12 L C -0.633 176.165 176.870 -0.120 0.000 1.144 12 L CA 0.363 55.068 54.840 -0.225 0.000 0.863 12 L CB 0.543 42.457 42.059 -0.242 0.000 1.140 12 L HN 0.514 nan 8.230 nan 0.000 0.463 13 E N 2.570 122.723 120.200 -0.079 0.000 2.415 13 E HA 0.179 4.530 4.350 0.001 0.000 0.302 13 E C -1.298 175.291 176.600 -0.018 0.000 0.907 13 E CA -0.435 55.971 56.400 0.010 0.000 0.798 13 E CB 1.217 30.974 29.700 0.095 0.000 1.315 13 E HN 0.452 nan 8.360 nan 0.000 0.396 14 E N 4.991 125.124 120.200 -0.112 0.000 2.360 14 E HA 0.144 4.494 4.350 0.001 0.000 0.269 14 E C -1.727 174.425 176.600 -0.747 0.000 1.022 14 E CA -1.480 54.715 56.400 -0.343 0.000 0.887 14 E CB 0.932 30.488 29.700 -0.240 0.000 0.990 14 E HN 0.323 nan 8.360 nan 0.000 0.426 15 P HA 0.051 nan 4.420 nan 0.000 0.266 15 P C -0.051 176.781 177.300 -0.780 0.000 1.561 15 P CA 0.140 62.701 63.100 -0.898 0.000 1.089 15 P CB 0.130 31.252 31.700 -0.963 0.000 1.534 16 Y N 0.217 120.278 120.300 -0.398 0.000 2.163 16 Y HA -0.023 4.528 4.550 0.001 0.000 0.288 16 Y C 1.363 177.081 175.900 -0.303 0.000 1.136 16 Y CA 1.004 58.957 58.100 -0.246 0.000 1.147 16 Y CB -0.206 38.172 38.460 -0.138 0.000 0.987 16 Y HN -0.252 nan 8.280 nan 0.000 0.509 17 V N 1.256 121.094 119.914 -0.128 0.000 2.610 17 V HA 0.335 4.455 4.120 0.001 0.000 0.298 17 V C -0.662 175.335 176.094 -0.161 0.000 1.067 17 V CA -0.886 61.302 62.300 -0.187 0.000 0.894 17 V CB 1.594 33.263 31.823 -0.256 0.000 1.015 17 V HN 0.101 nan 8.190 nan 0.000 0.432 18 M N 3.480 123.027 119.600 -0.088 0.000 2.550 18 M HA 0.601 5.081 4.480 0.001 0.000 0.292 18 M C -1.469 174.922 176.300 0.151 0.000 1.221 18 M CA -0.799 54.490 55.300 -0.018 0.000 0.873 18 M CB 2.818 35.416 32.600 -0.002 0.000 1.727 18 M HN 0.448 nan 8.290 nan 0.000 0.459 19 Y N 1.753 122.135 120.300 0.137 0.000 2.442 19 Y HA 0.241 4.792 4.550 0.001 0.000 0.330 19 Y C 0.743 176.673 175.900 0.051 0.000 1.129 19 Y CA -0.002 58.148 58.100 0.083 0.000 1.365 19 Y CB 0.278 38.760 38.460 0.036 0.000 1.233 19 Y HN 0.464 nan 8.280 nan 0.000 0.529 20 R N 2.709 123.330 120.500 0.201 0.000 2.738 20 R HA 0.128 4.469 4.340 0.001 0.000 0.268 20 R C -0.190 176.151 176.300 0.069 0.000 1.062 20 R CA -0.577 55.597 56.100 0.122 0.000 1.158 20 R CB 0.467 30.815 30.300 0.080 0.000 1.046 20 R HN 0.400 nan 8.270 nan 0.000 0.493 21 K N 1.245 121.683 120.400 0.062 0.000 2.227 21 K HA 0.245 4.565 4.320 0.001 0.000 0.280 21 K C -0.421 176.183 176.600 0.006 0.000 1.041 21 K CA -0.124 56.180 56.287 0.029 0.000 0.905 21 K CB 1.775 34.299 32.500 0.040 0.000 1.068 21 K HN 0.470 nan 8.250 nan 0.000 0.470 22 S N 1.210 116.896 115.700 -0.022 0.000 2.537 22 S HA 0.195 4.666 4.470 0.001 0.000 0.270 22 S C -0.312 174.268 174.600 -0.035 0.000 1.142 22 S CA -0.618 57.566 58.200 -0.027 0.000 0.870 22 S CB 1.206 64.380 63.200 -0.042 0.000 1.112 22 S HN 0.472 nan 8.310 nan 0.000 0.466 23 D N 1.808 122.194 120.400 -0.023 0.000 2.348 23 D HA 0.115 4.755 4.640 0.001 0.000 0.216 23 D C 0.534 176.816 176.300 -0.029 0.000 0.970 23 D CA 1.008 54.995 54.000 -0.022 0.000 0.889 23 D CB 0.191 40.984 40.800 -0.011 0.000 0.912 23 D HN 0.620 nan 8.370 nan 0.000 0.524 24 K N -0.519 119.860 120.400 -0.035 0.000 2.433 24 K HA 0.616 4.936 4.320 0.001 0.000 0.252 24 K C -3.013 173.538 176.600 -0.083 0.000 1.015 24 K CA -1.867 54.399 56.287 -0.036 0.000 0.860 24 K CB 1.296 33.795 32.500 -0.001 0.000 1.359 24 K HN -0.357 nan 8.250 nan 0.000 0.452 25 P HA 0.144 nan 4.420 nan 0.000 0.269 25 P C -0.863 176.219 177.300 -0.363 0.000 1.209 25 P CA -0.181 62.758 63.100 -0.267 0.000 0.776 25 P CB 0.437 31.959 31.700 -0.296 0.000 0.876 26 L N 2.762 123.680 121.223 -0.508 0.000 2.331 26 L HA 0.508 4.848 4.340 0.001 0.000 0.275 26 L C -0.455 176.006 176.870 -0.682 0.000 1.022 26 L CA -0.763 53.822 54.840 -0.425 0.000 0.812 26 L CB 0.886 42.769 42.059 -0.293 0.000 1.257 26 L HN 0.363 nan 8.230 nan 0.000 0.435 27 Y N -0.027 120.202 120.300 -0.119 0.000 2.512 27 Y HA 0.650 5.200 4.550 0.001 0.000 0.348 27 Y C 0.804 176.647 175.900 -0.094 0.000 0.990 27 Y CA -0.013 58.029 58.100 -0.096 0.000 1.033 27 Y CB 1.962 40.386 38.460 -0.060 0.000 1.259 27 Y HN 0.797 nan 8.280 nan 0.000 0.461 28 G N 1.938 110.793 108.800 0.091 0.000 2.564 28 G HA2 -0.377 3.583 3.960 0.001 0.000 0.273 28 G HA3 -0.377 3.583 3.960 0.001 0.000 0.273 28 G C 0.666 175.591 174.900 0.042 0.000 1.242 28 G CA 0.503 45.651 45.100 0.080 0.000 0.951 28 G HN 0.677 nan 8.290 nan 0.000 0.564 29 N N 0.700 119.459 118.700 0.100 0.000 2.381 29 N HA -0.031 4.709 4.740 0.001 0.000 0.182 29 N C 1.623 177.190 175.510 0.095 0.000 1.025 29 N CA 1.402 54.569 53.050 0.196 0.000 0.888 29 N CB -0.357 38.231 38.487 0.168 0.000 0.965 29 N HN 0.591 nan 8.380 nan 0.000 0.438 30 D N 0.526 120.928 120.400 0.004 0.000 2.350 30 D HA -0.008 4.633 4.640 0.001 0.000 0.216 30 D C 1.560 177.783 176.300 -0.128 0.000 0.968 30 D CA 0.433 54.422 54.000 -0.020 0.000 0.894 30 D CB 0.158 40.960 40.800 0.004 0.000 0.909 30 D HN 0.167 nan 8.370 nan 0.000 0.520 31 R N -1.074 119.207 120.500 -0.364 0.000 2.189 31 R HA 0.034 4.374 4.340 0.001 0.000 0.218 31 R C -0.067 175.985 176.300 -0.413 0.000 1.074 31 R CA 0.490 56.259 56.100 -0.552 0.000 0.991 31 R CB 0.113 29.791 30.300 -1.037 0.000 0.883 31 R HN 0.133 nan 8.270 nan 0.000 0.457 32 F N 0.325 120.356 119.950 0.135 0.000 2.522 32 F HA 0.336 4.863 4.527 0.000 0.000 0.324 32 F C 0.157 175.994 175.800 0.062 0.000 1.077 32 F CA -1.413 56.640 58.000 0.088 0.000 0.944 32 F CB 1.458 40.478 39.000 0.033 0.000 1.175 32 F HN -0.064 nan 8.300 nan 0.000 0.468 33 E N 0.252 120.583 120.200 0.218 0.000 2.446 33 E HA 0.875 5.225 4.350 0.001 0.000 0.276 33 E C -0.631 175.833 176.600 -0.227 0.000 0.969 33 E CA -1.367 55.090 56.400 0.095 0.000 0.800 33 E CB 2.569 32.408 29.700 0.232 0.000 1.341 33 E HN 0.948 nan 8.360 nan 0.000 0.460 34 G N -0.328 108.067 108.800 -0.674 0.000 2.359 34 G HA2 -0.146 3.815 3.960 0.001 0.000 0.303 34 G HA3 -0.146 3.815 3.960 0.001 0.000 0.303 34 G C -0.583 173.511 174.900 -1.344 0.000 1.293 34 G CA -0.317 43.849 45.100 -1.557 0.000 0.964 34 G HN 0.664 nan 8.290 nan 0.000 0.531 35 Y N -0.254 119.168 120.300 -1.463 0.000 2.165 35 Y HA -0.115 4.435 4.550 0.001 0.000 0.286 35 Y C 2.932 178.673 175.900 -0.265 0.000 1.155 35 Y CA 3.117 60.828 58.100 -0.649 0.000 1.164 35 Y CB -0.237 38.108 38.460 -0.191 0.000 0.978 35 Y HN 0.541 nan 8.280 nan 0.000 0.513 36 C N -0.302 118.980 119.300 -0.031 0.000 2.467 36 C HA -0.067 4.394 4.460 0.001 0.000 0.279 36 C C 2.618 177.488 174.990 -0.199 0.000 1.347 36 C CA 0.260 59.236 59.018 -0.071 0.000 1.748 36 C CB -1.221 26.516 27.740 -0.005 0.000 1.977 36 C HN 0.577 nan 8.230 nan 0.000 0.501 37 L N 0.896 122.010 121.223 -0.182 0.000 2.056 37 L HA -0.095 4.245 4.340 0.001 0.000 0.207 37 L C 2.145 178.962 176.870 -0.089 0.000 1.078 37 L CA 2.018 56.797 54.840 -0.102 0.000 0.749 37 L CB -1.559 40.496 42.059 -0.006 0.000 0.901 37 L HN 0.322 nan 8.230 nan 0.000 0.433 38 D N -0.212 120.130 120.400 -0.098 0.000 2.144 38 D HA -0.184 4.456 4.640 0.001 0.000 0.199 38 D C 2.174 178.373 176.300 -0.170 0.000 0.984 38 D CA 0.823 54.794 54.000 -0.050 0.000 0.834 38 D CB -0.096 40.745 40.800 0.068 0.000 0.955 38 D HN 0.136 nan 8.370 nan 0.000 0.465 39 L N 0.397 121.428 121.223 -0.321 0.000 2.046 39 L HA -0.071 4.269 4.340 0.001 0.000 0.208 39 L C 2.111 178.831 176.870 -0.250 0.000 1.077 39 L CA 1.328 55.963 54.840 -0.341 0.000 0.747 39 L CB -0.559 41.199 42.059 -0.502 0.000 0.896 39 L HN 0.025 nan 8.230 nan 0.000 0.432 40 L N -0.289 120.768 121.223 -0.277 0.000 2.042 40 L HA -0.286 4.055 4.340 0.001 0.000 0.210 40 L C 2.726 179.400 176.870 -0.327 0.000 1.076 40 L CA 1.962 56.583 54.840 -0.366 0.000 0.749 40 L CB -0.538 41.167 42.059 -0.590 0.000 0.893 40 L HN 0.381 nan 8.230 nan 0.000 0.432 41 K N -0.285 120.022 120.400 -0.156 0.000 2.026 41 K HA -0.208 4.113 4.320 0.001 0.000 0.208 41 K C 1.983 178.541 176.600 -0.070 0.000 1.048 41 K CA 1.402 57.681 56.287 -0.012 0.000 0.929 41 K CB 0.064 32.596 32.500 0.052 0.000 0.713 41 K HN 0.236 nan 8.250 nan 0.000 0.439 42 E N 0.968 121.116 120.200 -0.087 0.000 2.077 42 E HA -0.176 4.174 4.350 0.001 0.000 0.193 42 E C 2.196 178.742 176.600 -0.090 0.000 0.989 42 E CA 0.980 57.335 56.400 -0.074 0.000 0.800 42 E CB -0.231 29.430 29.700 -0.065 0.000 0.746 42 E HN 0.383 nan 8.360 nan 0.000 0.452 43 L N 0.890 122.050 121.223 -0.105 0.000 2.046 43 L HA -0.178 4.162 4.340 0.001 0.000 0.208 43 L C 2.756 179.478 176.870 -0.246 0.000 1.077 43 L CA 1.336 56.143 54.840 -0.056 0.000 0.747 43 L CB -0.588 41.514 42.059 0.073 0.000 0.896 43 L HN 0.120 nan 8.230 nan 0.000 0.432 44 S N 0.523 115.887 115.700 -0.560 0.000 2.359 44 S HA -0.268 4.202 4.470 0.001 0.000 0.224 44 S C 1.877 176.225 174.600 -0.421 0.000 1.035 44 S CA 2.034 59.644 58.200 -0.984 0.000 1.018 44 S CB -0.396 62.461 63.200 -0.572 0.000 0.876 44 S HN 0.500 nan 8.310 nan 0.000 0.448 45 N N 1.141 119.714 118.700 -0.213 0.000 2.061 45 N HA -0.081 4.660 4.740 0.001 0.000 0.193 45 N C 1.629 177.093 175.510 -0.075 0.000 1.030 45 N CA 2.294 55.281 53.050 -0.105 0.000 0.856 45 N CB -0.577 37.874 38.487 -0.060 0.000 1.023 45 N HN 0.593 nan 8.380 nan 0.000 0.424 46 I N -0.412 120.120 120.570 -0.062 0.000 2.202 46 I HA -0.188 3.983 4.170 0.001 0.000 0.242 46 I C 1.709 177.837 176.117 0.018 0.000 1.091 46 I CA 0.912 62.207 61.300 -0.009 0.000 1.368 46 I CB -0.077 37.932 38.000 0.015 0.000 1.058 46 I HN 0.164 nan 8.210 nan 0.000 0.410 47 L N -0.177 121.062 121.223 0.026 0.000 2.513 47 L HA 0.289 4.629 4.340 0.001 0.000 0.222 47 L C 1.115 178.074 176.870 0.149 0.000 1.096 47 L CA 0.316 55.247 54.840 0.151 0.000 0.857 47 L CB -0.115 42.167 42.059 0.371 0.000 1.026 47 L HN 0.415 nan 8.230 nan 0.000 0.469 48 G N 1.577 110.370 108.800 -0.011 0.000 2.368 48 G HA2 -0.289 3.671 3.960 0.001 0.000 0.290 48 G HA3 -0.289 3.671 3.960 0.001 0.000 0.290 48 G C -0.231 174.742 174.900 0.122 0.000 1.098 48 G CA 0.239 45.343 45.100 0.007 0.000 1.073 48 G HN 0.316 nan 8.290 nan 0.000 0.511 49 F N -1.593 118.421 119.950 0.106 0.000 2.579 49 F HA 0.889 5.417 4.527 0.001 0.000 0.324 49 F C -0.013 175.859 175.800 0.120 0.000 1.058 49 F CA -2.261 55.800 58.000 0.102 0.000 0.944 49 F CB 1.209 40.258 39.000 0.083 0.000 1.245 49 F HN 0.081 nan 8.300 nan 0.000 0.477 50 L N 1.752 123.175 121.223 0.334 0.000 2.400 50 L HA 0.579 4.919 4.340 0.001 0.000 0.264 50 L C -1.057 176.036 176.870 0.372 0.000 1.061 50 L CA -1.231 53.712 54.840 0.170 0.000 0.799 50 L CB 1.650 43.733 42.059 0.040 0.000 1.240 50 L HN 0.880 nan 8.230 nan 0.000 0.461 51 Y N -1.944 118.458 120.300 0.170 0.000 2.552 51 Y HA 0.556 5.106 4.550 0.001 0.000 0.337 51 Y C -1.581 174.368 175.900 0.081 0.000 1.094 51 Y CA -1.422 56.763 58.100 0.142 0.000 1.028 51 Y CB 1.186 39.779 38.460 0.221 0.000 1.321 51 Y HN 0.283 nan 8.280 nan 0.000 0.456 52 D N 2.088 122.609 120.400 0.202 0.000 2.408 52 D HA 0.452 5.093 4.640 0.001 0.000 0.243 52 D C -0.979 175.426 176.300 0.175 0.000 1.075 52 D CA -0.363 53.722 54.000 0.141 0.000 0.832 52 D CB 2.677 43.523 40.800 0.078 0.000 1.162 52 D HN 0.492 nan 8.370 nan 0.000 0.515 53 V N 3.496 123.542 119.914 0.220 0.000 2.432 53 V HA 0.306 4.426 4.120 0.001 0.000 0.275 53 V C 0.236 176.403 176.094 0.121 0.000 1.043 53 V CA -0.298 62.090 62.300 0.146 0.000 0.925 53 V CB 0.928 32.854 31.823 0.173 0.000 0.985 53 V HN 0.300 nan 8.190 nan 0.000 0.466 54 K N 5.503 125.910 120.400 0.011 0.000 2.507 54 K HA 0.539 4.860 4.320 0.001 0.000 0.252 54 K C -1.063 175.500 176.600 -0.063 0.000 0.943 54 K CA -0.692 55.609 56.287 0.024 0.000 0.808 54 K CB 2.236 34.749 32.500 0.023 0.000 1.142 54 K HN 0.484 nan 8.250 nan 0.000 0.426 55 L N 2.458 123.653 121.223 -0.047 0.000 2.490 55 L HA 0.058 4.398 4.340 0.001 0.000 0.274 55 L C 0.671 177.491 176.870 -0.083 0.000 1.201 55 L CA -0.318 54.454 54.840 -0.115 0.000 0.869 55 L CB 0.514 42.545 42.059 -0.048 0.000 1.123 55 L HN 0.398 nan 8.230 nan 0.000 0.484 56 V N 6.491 126.330 119.914 -0.126 0.000 2.599 56 V HA 0.023 4.143 4.120 0.001 0.000 0.300 56 V C -1.275 174.783 176.094 -0.060 0.000 1.034 56 V CA -0.776 61.465 62.300 -0.099 0.000 1.115 56 V CB 1.299 33.039 31.823 -0.138 0.000 0.934 56 V HN 0.652 nan 8.190 nan 0.000 0.485 57 P HA -0.085 nan 4.420 nan 0.000 0.217 57 P C 0.906 178.201 177.300 -0.009 0.000 1.150 57 P CA 1.359 64.452 63.100 -0.010 0.000 0.832 57 P CB 0.075 31.775 31.700 -0.000 0.000 0.787 58 D N -1.612 118.782 120.400 -0.011 0.000 2.349 58 D HA 0.059 4.699 4.640 0.001 0.000 0.224 58 D C 1.304 177.598 176.300 -0.010 0.000 1.029 58 D CA 0.661 54.660 54.000 -0.001 0.000 0.879 58 D CB -1.121 39.686 40.800 0.011 0.000 0.906 58 D HN 0.174 nan 8.370 nan 0.000 0.528 59 G N 0.210 108.986 108.800 -0.040 0.000 2.160 59 G HA2 -0.272 3.688 3.960 0.001 0.000 0.251 59 G HA3 -0.272 3.688 3.960 0.001 0.000 0.251 59 G C 0.057 174.923 174.900 -0.058 0.000 1.008 59 G CA 0.332 45.396 45.100 -0.059 0.000 0.724 59 G HN 0.411 nan 8.290 nan 0.000 0.514 60 K N -1.379 118.990 120.400 -0.052 0.000 2.221 60 K HA 0.569 4.890 4.320 0.001 0.000 0.243 60 K C 0.597 177.157 176.600 -0.068 0.000 0.968 60 K CA -0.969 55.326 56.287 0.013 0.000 0.846 60 K CB 1.175 33.719 32.500 0.072 0.000 1.141 60 K HN 0.027 nan 8.250 nan 0.000 0.434 61 Y N 0.379 120.696 120.300 0.028 0.000 2.176 61 Y HA 0.072 4.622 4.550 0.001 0.000 0.291 61 Y C 1.194 177.144 175.900 0.083 0.000 1.122 61 Y CA 1.322 59.442 58.100 0.033 0.000 1.128 61 Y CB 0.425 38.907 38.460 0.036 0.000 1.005 61 Y HN 0.852 nan 8.280 nan 0.000 0.509 62 G N -0.611 108.377 108.800 0.314 0.000 2.400 62 G HA2 0.475 4.436 3.960 0.001 0.000 0.199 62 G HA3 0.475 4.436 3.960 0.001 0.000 0.199 62 G C -1.575 173.612 174.900 0.478 0.000 1.383 62 G CA -0.493 44.833 45.100 0.377 0.000 1.117 62 G HN 0.446 nan 8.290 nan 0.000 0.621 63 A N 2.285 125.297 122.820 0.321 0.000 2.566 63 A HA 0.935 5.255 4.320 0.001 0.000 0.292 63 A C -0.411 176.924 177.584 -0.415 0.000 1.112 63 A CA -0.730 51.307 52.037 0.001 0.000 0.707 63 A CB 1.619 20.627 19.000 0.014 0.000 1.302 63 A HN 0.717 nan 8.150 nan 0.000 0.409 64 Q N 0.896 120.225 119.800 -0.785 0.000 2.245 64 Q HA 0.340 4.680 4.340 0.001 0.000 0.256 64 Q C -0.252 175.508 176.000 -0.400 0.000 0.942 64 Q CA -0.919 54.366 55.803 -0.863 0.000 0.896 64 Q CB 1.575 29.742 28.738 -0.953 0.000 1.272 64 Q HN 0.843 nan 8.270 nan 0.000 0.442 65 N N 0.605 119.132 118.700 -0.288 0.000 2.366 65 N HA 0.005 4.745 4.740 0.001 0.000 0.277 65 N C -0.098 175.327 175.510 -0.142 0.000 1.275 65 N CA -0.239 52.716 53.050 -0.158 0.000 0.964 65 N CB 0.347 38.775 38.487 -0.097 0.000 1.167 65 N HN 0.334 nan 8.380 nan 0.000 0.568 66 D N -0.685 119.666 120.400 -0.082 0.000 2.182 66 D HA -0.138 4.502 4.640 0.001 0.000 0.201 66 D C 0.757 177.025 176.300 -0.054 0.000 0.986 66 D CA 1.553 55.519 54.000 -0.056 0.000 0.847 66 D CB -0.121 40.661 40.800 -0.030 0.000 0.942 66 D HN 0.600 nan 8.370 nan 0.000 0.467 67 K N -0.479 119.887 120.400 -0.057 0.000 2.444 67 K HA 0.224 4.544 4.320 0.001 0.000 0.193 67 K C 1.067 177.635 176.600 -0.054 0.000 1.024 67 K CA 0.464 56.726 56.287 -0.041 0.000 1.077 67 K CB 0.580 33.064 32.500 -0.027 0.000 0.833 67 K HN 0.196 nan 8.250 nan 0.000 0.517 68 G N 2.151 110.885 108.800 -0.110 0.000 2.143 68 G HA2 -0.279 3.681 3.960 0.001 0.000 0.249 68 G HA3 -0.279 3.681 3.960 0.001 0.000 0.249 68 G C -0.426 174.362 174.900 -0.186 0.000 0.981 68 G CA -0.004 45.006 45.100 -0.151 0.000 0.665 68 G HN 0.406 nan 8.290 nan 0.000 0.528 69 E N -0.848 119.256 120.200 -0.159 0.000 2.283 69 E HA 0.466 4.816 4.350 0.001 0.000 0.278 69 E C -0.090 176.406 176.600 -0.174 0.000 1.027 69 E CA -0.712 55.647 56.400 -0.068 0.000 0.843 69 E CB 0.740 30.432 29.700 -0.013 0.000 1.062 69 E HN 0.383 nan 8.360 nan 0.000 0.401 70 W N 2.463 123.768 121.300 0.008 0.000 2.436 70 W HA 0.206 4.866 4.660 0.001 0.000 0.347 70 W C 0.569 177.092 176.519 0.007 0.000 1.136 70 W CA -0.282 57.069 57.345 0.009 0.000 1.286 70 W CB 0.778 30.238 29.460 -0.000 0.000 1.253 70 W HN 0.562 nan 8.180 nan 0.000 0.617 71 N N 0.364 119.235 118.700 0.285 0.000 3.091 71 N HA 0.774 5.514 4.740 0.001 0.000 0.329 71 N C 0.358 175.968 175.510 0.167 0.000 1.430 71 N CA -0.023 53.128 53.050 0.169 0.000 0.755 71 N CB 0.167 38.713 38.487 0.099 0.000 1.626 71 N HN 0.747 nan 8.380 nan 0.000 0.614 72 G N -0.497 108.355 108.800 0.088 0.000 2.601 72 G HA2 -0.302 3.658 3.960 0.001 0.000 0.252 72 G HA3 -0.302 3.658 3.960 0.001 0.000 0.252 72 G C 0.678 175.578 174.900 0.001 0.000 1.294 72 G CA 0.518 45.644 45.100 0.042 0.000 0.912 72 G HN 0.672 nan 8.290 nan 0.000 0.574 73 M N -0.518 119.053 119.600 -0.049 0.000 2.159 73 M HA -0.109 4.371 4.480 0.001 0.000 0.263 73 M C 2.784 179.026 176.300 -0.096 0.000 1.063 73 M CA 2.000 57.244 55.300 -0.094 0.000 1.110 73 M CB -0.558 31.961 32.600 -0.135 0.000 1.374 73 M HN 0.388 nan 8.290 nan 0.000 0.411 74 V N 0.536 120.413 119.914 -0.062 0.000 2.287 74 V HA -0.283 3.837 4.120 0.001 0.000 0.248 74 V C 2.375 178.372 176.094 -0.162 0.000 1.053 74 V CA 2.026 64.221 62.300 -0.176 0.000 1.027 74 V CB -0.725 30.971 31.823 -0.211 0.000 0.646 74 V HN 0.391 nan 8.190 nan 0.000 0.447 75 K N 0.260 120.652 120.400 -0.013 0.000 2.097 75 K HA -0.163 4.158 4.320 0.001 0.000 0.206 75 K C 2.041 178.620 176.600 -0.035 0.000 1.049 75 K CA 1.336 57.633 56.287 0.018 0.000 0.933 75 K CB -0.326 32.240 32.500 0.110 0.000 0.717 75 K HN 0.420 nan 8.250 nan 0.000 0.442 76 E N 0.534 120.701 120.200 -0.055 0.000 2.085 76 E HA -0.184 4.166 4.350 0.001 0.000 0.194 76 E C 2.069 178.599 176.600 -0.117 0.000 0.994 76 E CA 1.273 57.630 56.400 -0.072 0.000 0.801 76 E CB -0.274 29.377 29.700 -0.082 0.000 0.743 76 E HN 0.360 nan 8.360 nan 0.000 0.453 77 L N 0.336 121.453 121.223 -0.176 0.000 2.027 77 L HA -0.124 4.216 4.340 0.001 0.000 0.206 77 L C 2.626 179.332 176.870 -0.274 0.000 1.074 77 L CA 0.766 55.450 54.840 -0.261 0.000 0.745 77 L CB -0.407 41.469 42.059 -0.305 0.000 0.898 77 L HN 0.073 nan 8.230 nan 0.000 0.433 78 I N 0.131 120.579 120.570 -0.204 0.000 2.208 78 I HA -0.313 3.857 4.170 0.001 0.000 0.245 78 I C 1.474 177.603 176.117 0.020 0.000 1.097 78 I CA 1.330 62.552 61.300 -0.130 0.000 1.363 78 I CB -0.293 37.631 38.000 -0.127 0.000 1.051 78 I HN 0.267 nan 8.210 nan 0.000 0.413 79 D N -0.544 119.866 120.400 0.016 0.000 2.349 79 D HA -0.029 4.611 4.640 0.001 0.000 0.224 79 D C 0.301 176.692 176.300 0.152 0.000 1.029 79 D CA 0.392 54.441 54.000 0.082 0.000 0.879 79 D CB -0.230 40.594 40.800 0.040 0.000 0.906 79 D HN 0.328 nan 8.370 nan 0.000 0.528 80 H N -0.711 118.326 119.070 -0.056 0.000 2.791 80 H HA -0.171 4.385 4.556 0.001 0.000 0.302 80 H C 0.981 176.282 175.328 -0.046 0.000 1.198 80 H CA 0.447 56.463 56.048 -0.053 0.000 1.145 80 H CB -0.910 28.827 29.762 -0.041 0.000 1.385 80 H HN 0.310 nan 8.280 nan 0.000 0.409 81 R N -0.276 120.225 120.500 0.002 0.000 2.280 81 R HA 0.408 4.748 4.340 0.001 0.000 0.195 81 R C 0.828 177.102 176.300 -0.042 0.000 0.935 81 R CA 0.813 56.908 56.100 -0.009 0.000 1.033 81 R CB 0.927 31.220 30.300 -0.011 0.000 0.964 81 R HN 0.248 nan 8.270 nan 0.000 0.489 82 A N -0.052 122.717 122.820 -0.086 0.000 2.539 82 A HA 0.323 4.644 4.320 0.001 0.000 0.296 82 A C -0.629 176.860 177.584 -0.158 0.000 1.073 82 A CA -0.799 51.171 52.037 -0.112 0.000 0.700 82 A CB 1.633 20.558 19.000 -0.124 0.000 1.296 82 A HN -0.077 nan 8.150 nan 0.000 0.405 83 D N -0.057 120.238 120.400 -0.175 0.000 2.216 83 D HA 0.177 4.817 4.640 0.001 0.000 0.208 83 D C 0.141 176.285 176.300 -0.259 0.000 0.960 83 D CA 1.310 55.175 54.000 -0.225 0.000 0.861 83 D CB 0.284 40.903 40.800 -0.301 0.000 0.985 83 D HN 0.436 nan 8.370 nan 0.000 0.493 84 L N -0.077 120.996 121.223 -0.250 0.000 2.393 84 L HA 0.614 4.954 4.340 0.001 0.000 0.260 84 L C -0.942 175.815 176.870 -0.189 0.000 1.002 84 L CA -1.082 53.620 54.840 -0.231 0.000 0.818 84 L CB 2.472 44.370 42.059 -0.269 0.000 1.369 84 L HN -0.248 nan 8.230 nan 0.000 0.412 85 A N 1.948 124.670 122.820 -0.163 0.000 2.304 85 A HA 0.779 5.099 4.320 0.001 0.000 0.314 85 A C -0.940 176.595 177.584 -0.082 0.000 1.187 85 A CA -0.475 51.480 52.037 -0.136 0.000 0.810 85 A CB 1.356 20.273 19.000 -0.139 0.000 1.183 85 A HN 0.362 nan 8.150 nan 0.000 0.487 86 V N 1.990 121.841 119.914 -0.104 0.000 2.349 86 V HA 0.793 4.914 4.120 0.001 0.000 0.284 86 V C 0.249 176.293 176.094 -0.083 0.000 1.014 86 V CA 0.481 62.735 62.300 -0.078 0.000 0.826 86 V CB 0.525 32.255 31.823 -0.154 0.000 1.009 86 V HN 1.558 nan 8.190 nan 0.000 0.431 87 A N 6.468 129.291 122.820 0.005 0.000 2.483 87 A HA 0.837 5.157 4.320 0.001 0.000 0.294 87 A C -3.073 174.436 177.584 -0.125 0.000 1.077 87 A CA -0.902 51.087 52.037 -0.080 0.000 0.633 87 A CB 1.510 20.426 19.000 -0.139 0.000 1.318 87 A HN 0.433 nan 8.150 nan 0.000 0.455 88 P HA 0.304 nan 4.420 nan 0.000 0.225 88 P C -0.785 176.023 177.300 -0.819 0.000 1.813 88 P CA 0.143 62.402 63.100 -1.402 0.000 1.013 88 P CB -0.384 30.170 31.700 -1.911 0.000 1.961 89 L N 2.154 123.251 121.223 -0.210 0.000 2.268 89 L HA 0.287 4.627 4.340 0.001 0.000 0.289 89 L C 0.089 177.072 176.870 0.188 0.000 1.064 89 L CA 0.146 55.074 54.840 0.146 0.000 0.824 89 L CB 0.373 42.613 42.059 0.302 0.000 1.202 89 L HN -0.027 nan 8.230 nan 0.000 0.433 90 T N 6.210 120.851 114.554 0.146 0.000 2.888 90 T HA 0.260 4.610 4.350 0.001 0.000 0.301 90 T C 0.581 175.143 174.700 -0.230 0.000 1.001 90 T CA 0.113 62.252 62.100 0.066 0.000 1.147 90 T CB 0.057 68.946 68.868 0.034 0.000 0.931 90 T HN 0.405 nan 8.240 nan 0.000 0.541 91 I N 4.548 124.791 120.570 -0.545 0.000 2.421 91 I HA 0.186 4.356 4.170 0.001 0.000 0.291 91 I C 1.125 176.980 176.117 -0.436 0.000 1.089 91 I CA -0.104 60.590 61.300 -1.011 0.000 1.354 91 I CB -0.053 37.434 38.000 -0.854 0.000 1.413 91 I HN 0.721 nan 8.210 nan 0.000 0.513 92 T N 1.805 116.214 114.554 -0.243 0.000 2.916 92 T HA 0.246 4.596 4.350 0.001 0.000 0.292 92 T C 0.661 175.428 174.700 0.112 0.000 1.064 92 T CA -0.678 61.424 62.100 0.003 0.000 1.011 92 T CB 1.427 70.351 68.868 0.093 0.000 1.152 92 T HN 0.483 nan 8.240 nan 0.000 0.510 93 Y N 2.388 122.704 120.300 0.028 0.000 2.128 93 Y HA -0.161 4.389 4.550 0.001 0.000 0.284 93 Y C 2.273 178.239 175.900 0.111 0.000 1.154 93 Y CA 2.609 60.742 58.100 0.053 0.000 1.149 93 Y CB -0.745 37.736 38.460 0.035 0.000 0.976 93 Y HN 0.507 nan 8.280 nan 0.000 0.505 94 V N -0.960 119.054 119.914 0.167 0.000 2.515 94 V HA -0.166 3.955 4.120 0.001 0.000 0.250 94 V C 2.196 178.396 176.094 0.177 0.000 1.058 94 V CA 1.969 64.355 62.300 0.143 0.000 1.064 94 V CB -0.790 31.245 31.823 0.354 0.000 0.675 94 V HN 0.333 nan 8.190 nan 0.000 0.461 95 R N 0.349 120.961 120.500 0.187 0.000 2.093 95 R HA -0.035 4.305 4.340 0.001 0.000 0.224 95 R C 2.369 178.681 176.300 0.021 0.000 1.101 95 R CA 1.363 57.480 56.100 0.028 0.000 0.979 95 R CB -0.306 30.164 30.300 0.284 0.000 0.877 95 R HN 0.571 nan 8.270 nan 0.000 0.441 96 E N 1.334 121.625 120.200 0.152 0.000 2.268 96 E HA -0.142 4.208 4.350 0.001 0.000 0.195 96 E C 1.210 177.779 176.600 -0.051 0.000 0.995 96 E CA 1.285 57.763 56.400 0.131 0.000 0.836 96 E CB 0.135 29.924 29.700 0.148 0.000 0.763 96 E HN 0.131 nan 8.360 nan 0.000 0.491 97 K N -0.757 119.557 120.400 -0.143 0.000 2.288 97 K HA -0.052 4.269 4.320 0.001 0.000 0.201 97 K C 1.703 178.217 176.600 -0.144 0.000 1.048 97 K CA 1.232 57.423 56.287 -0.160 0.000 0.956 97 K CB 0.308 32.678 32.500 -0.216 0.000 0.746 97 K HN 0.224 nan 8.250 nan 0.000 0.461 98 V N -1.993 117.785 119.914 -0.226 0.000 3.612 98 V HA 0.282 4.402 4.120 0.001 0.000 0.268 98 V C 0.585 176.476 176.094 -0.338 0.000 1.365 98 V CA -0.386 61.733 62.300 -0.302 0.000 1.044 98 V CB -0.369 31.153 31.823 -0.502 0.000 0.820 98 V HN 0.152 nan 8.190 nan 0.000 0.444 99 I N -2.757 117.596 120.570 -0.360 0.000 3.322 99 I HA 0.791 4.962 4.170 0.001 0.000 0.313 99 I C -1.513 174.413 176.117 -0.318 0.000 1.129 99 I CA -0.839 60.230 61.300 -0.383 0.000 0.963 99 I CB 2.106 39.778 38.000 -0.546 0.000 1.273 99 I HN -0.204 nan 8.210 nan 0.000 0.473 100 D N 1.352 121.560 120.400 -0.320 0.000 2.256 100 D HA 0.549 5.189 4.640 0.001 0.000 0.246 100 D C -1.336 174.808 176.300 -0.260 0.000 1.042 100 D CA 0.119 54.010 54.000 -0.181 0.000 0.841 100 D CB 1.919 42.663 40.800 -0.093 0.000 1.223 100 D HN 0.295 nan 8.370 nan 0.000 0.470 101 F N 0.620 120.549 119.950 -0.035 0.000 2.458 101 F HA 0.273 4.800 4.527 0.001 0.000 0.330 101 F C 1.375 177.184 175.800 0.016 0.000 1.082 101 F CA -0.789 57.206 58.000 -0.007 0.000 0.995 101 F CB 1.311 40.306 39.000 -0.008 0.000 1.170 101 F HN 0.150 nan 8.300 nan 0.000 0.478 102 S N 2.040 117.894 115.700 0.256 0.000 2.596 102 S HA 0.232 4.703 4.470 0.001 0.000 0.260 102 S C 0.014 174.718 174.600 0.173 0.000 1.336 102 S CA -0.931 57.384 58.200 0.192 0.000 0.993 102 S CB 0.417 63.741 63.200 0.208 0.000 0.923 102 S HN 0.537 nan 8.310 nan 0.000 0.567 103 K N 1.341 121.814 120.400 0.122 0.000 2.336 103 K HA 0.188 4.508 4.320 0.001 0.000 0.262 103 K C -2.400 174.247 176.600 0.079 0.000 0.992 103 K CA -1.218 55.115 56.287 0.076 0.000 0.927 103 K CB -0.354 32.184 32.500 0.063 0.000 0.956 103 K HN 0.503 nan 8.250 nan 0.000 0.495 104 P HA -0.023 nan 4.420 nan 0.000 0.271 104 P C -0.053 177.262 177.300 0.024 0.000 1.216 104 P CA 0.106 63.151 63.100 -0.092 0.000 0.771 104 P CB 0.116 31.709 31.700 -0.178 0.000 0.864 105 F N 0.553 120.573 119.950 0.117 0.000 2.776 105 F HA 0.480 5.008 4.527 0.001 0.000 0.300 105 F C 0.559 176.452 175.800 0.155 0.000 1.116 105 F CA -0.198 57.896 58.000 0.156 0.000 1.375 105 F CB 0.089 39.224 39.000 0.226 0.000 1.109 105 F HN 0.100 nan 8.300 nan 0.000 0.585 106 M N 1.400 120.888 119.600 -0.186 0.000 2.413 106 M HA 0.385 4.865 4.480 0.001 0.000 0.287 106 M C -1.145 174.960 176.300 -0.324 0.000 1.186 106 M CA -0.541 54.670 55.300 -0.148 0.000 0.927 106 M CB 2.293 34.865 32.600 -0.048 0.000 1.715 106 M HN 0.152 nan 8.290 nan 0.000 0.478 107 T N 2.251 116.653 114.554 -0.252 0.000 2.925 107 T HA 0.899 5.250 4.350 0.001 0.000 0.285 107 T C -0.515 173.997 174.700 -0.313 0.000 1.021 107 T CA -0.644 61.287 62.100 -0.282 0.000 1.042 107 T CB 1.551 70.311 68.868 -0.180 0.000 1.037 107 T HN 0.807 nan 8.240 nan 0.000 0.481 108 L N -1.644 119.379 121.223 -0.334 0.000 3.064 108 L HA 0.983 5.323 4.340 0.001 0.000 0.282 108 L C -0.476 176.237 176.870 -0.262 0.000 1.045 108 L CA -1.140 53.522 54.840 -0.297 0.000 0.986 108 L CB 1.077 42.892 42.059 -0.407 0.000 1.571 108 L HN 1.102 nan 8.230 nan 0.000 0.377 109 G N -0.325 108.343 108.800 -0.219 0.000 2.660 109 G HA2 0.635 4.596 3.960 0.001 0.000 0.290 109 G HA3 0.635 4.596 3.960 0.001 0.000 0.290 109 G C -1.557 173.217 174.900 -0.211 0.000 1.432 109 G CA -0.959 43.999 45.100 -0.237 0.000 0.807 109 G HN 0.699 nan 8.290 nan 0.000 0.485 110 I N 1.108 121.509 120.570 -0.282 0.000 2.634 110 I HA 0.415 4.585 4.170 0.001 0.000 0.284 110 I C 0.859 176.891 176.117 -0.142 0.000 1.124 110 I CA 0.497 61.669 61.300 -0.214 0.000 1.417 110 I CB 1.446 39.233 38.000 -0.356 0.000 1.396 110 I HN 0.471 nan 8.210 nan 0.000 0.571 111 S N 5.594 121.262 115.700 -0.054 0.000 2.973 111 S HA 0.685 5.155 4.470 0.001 0.000 0.317 111 S C -1.015 173.589 174.600 0.007 0.000 1.196 111 S CA -0.647 57.538 58.200 -0.026 0.000 0.894 111 S CB 1.100 64.291 63.200 -0.015 0.000 1.292 111 S HN 0.388 nan 8.310 nan 0.000 0.614 112 I N 2.084 122.659 120.570 0.008 0.000 2.465 112 I HA 0.495 4.665 4.170 0.001 0.000 0.291 112 I C -1.193 174.953 176.117 0.048 0.000 1.014 112 I CA -0.721 60.579 61.300 0.000 0.000 1.093 112 I CB 1.874 39.842 38.000 -0.054 0.000 1.267 112 I HN 0.451 nan 8.210 nan 0.000 0.431 113 L N 7.913 129.181 121.223 0.075 0.000 2.282 113 L HA 0.581 4.921 4.340 0.001 0.000 0.288 113 L C -1.421 175.574 176.870 0.207 0.000 1.033 113 L CA 0.070 54.987 54.840 0.128 0.000 0.807 113 L CB 0.831 42.971 42.059 0.134 0.000 1.209 113 L HN 0.502 nan 8.230 nan 0.000 0.423 114 Y N 3.763 124.079 120.300 0.027 0.000 2.744 114 Y HA 0.541 5.091 4.550 0.001 0.000 0.330 114 Y C -0.910 175.009 175.900 0.033 0.000 1.263 114 Y CA -1.393 56.722 58.100 0.024 0.000 1.065 114 Y CB 1.267 39.725 38.460 -0.004 0.000 1.306 114 Y HN 0.770 nan 8.280 nan 0.000 0.459 115 R N 2.494 122.727 120.500 -0.446 0.000 2.539 115 R HA 0.407 4.747 4.340 0.001 0.000 0.275 115 R C -0.832 175.328 176.300 -0.233 0.000 1.077 115 R CA -0.713 55.183 56.100 -0.340 0.000 1.097 115 R CB 0.731 30.794 30.300 -0.394 0.000 1.018 115 R HN 0.518 nan 8.270 nan 0.000 0.483 116 K N 0.624 120.959 120.400 -0.109 0.000 2.319 116 K HA 0.137 4.457 4.320 0.001 0.000 0.265 116 K C 0.579 177.137 176.600 -0.070 0.000 1.000 116 K CA 0.940 57.194 56.287 -0.055 0.000 0.943 116 K CB 0.611 33.093 32.500 -0.030 0.000 0.950 116 K HN 0.943 nan 8.250 nan 0.000 0.485 117 G N 1.090 109.873 108.800 -0.028 0.000 2.149 117 G HA2 -0.241 3.719 3.960 0.001 0.000 0.235 117 G HA3 -0.241 3.719 3.960 0.001 0.000 0.235 117 G C 0.076 174.970 174.900 -0.011 0.000 1.018 117 G CA 0.486 45.575 45.100 -0.019 0.000 0.728 117 G HN 0.730 nan 8.290 nan 0.000 0.508 118 T N -3.022 111.541 114.554 0.014 0.000 2.940 118 T HA 0.776 5.127 4.350 0.001 0.000 0.288 118 T C -0.855 173.892 174.700 0.079 0.000 1.045 118 T CA -0.698 61.438 62.100 0.061 0.000 1.018 118 T CB 2.299 71.260 68.868 0.154 0.000 1.151 118 T HN -0.060 nan 8.240 nan 0.000 0.529 119 P HA 0.283 nan 4.420 nan 0.000 0.245 119 P C 0.016 177.345 177.300 0.049 0.000 1.212 119 P CA -0.046 63.085 63.100 0.052 0.000 0.774 119 P CB -0.013 31.709 31.700 0.037 0.000 0.999 120 I N 1.082 121.701 120.570 0.082 0.000 2.496 120 I HA 0.045 4.216 4.170 0.001 0.000 0.285 120 I C 0.866 176.994 176.117 0.018 0.000 1.080 120 I CA 0.493 61.804 61.300 0.019 0.000 1.404 120 I CB 0.868 38.847 38.000 -0.035 0.000 1.403 120 I HN -0.112 nan 8.210 nan 0.000 0.539 121 D N 2.805 123.196 120.400 -0.016 0.000 2.520 121 D HA 0.095 4.735 4.640 0.001 0.000 0.223 121 D C -0.051 176.237 176.300 -0.020 0.000 1.186 121 D CA 0.242 54.239 54.000 -0.006 0.000 0.821 121 D CB 0.769 41.568 40.800 -0.002 0.000 1.072 121 D HN 0.634 nan 8.370 nan 0.000 0.518 122 S N -1.858 113.814 115.700 -0.047 0.000 2.615 122 S HA 0.584 5.055 4.470 0.001 0.000 0.268 122 S C 0.855 175.410 174.600 -0.075 0.000 1.146 122 S CA -0.268 57.908 58.200 -0.039 0.000 0.818 122 S CB 0.806 63.994 63.200 -0.021 0.000 1.111 122 S HN -0.072 nan 8.310 nan 0.000 0.465 123 A N 0.859 123.663 122.820 -0.026 0.000 1.933 123 A HA -0.032 4.288 4.320 0.001 0.000 0.218 123 A C 1.590 179.131 177.584 -0.072 0.000 1.175 123 A CA 2.161 54.177 52.037 -0.035 0.000 0.628 123 A CB -1.318 17.798 19.000 0.194 0.000 0.814 123 A HN 0.835 nan 8.150 nan 0.000 0.444 124 D N 0.475 120.855 120.400 -0.033 0.000 2.116 124 D HA -0.156 4.485 4.640 0.001 0.000 0.193 124 D C 1.404 177.645 176.300 -0.098 0.000 0.998 124 D CA 1.568 55.532 54.000 -0.060 0.000 0.836 124 D CB -0.393 40.378 40.800 -0.047 0.000 0.951 124 D HN 0.389 nan 8.370 nan 0.000 0.449 125 D N -0.129 120.207 120.400 -0.106 0.000 2.133 125 D HA -0.121 4.519 4.640 0.001 0.000 0.195 125 D C 2.306 178.492 176.300 -0.189 0.000 0.997 125 D CA 0.494 54.422 54.000 -0.121 0.000 0.840 125 D CB -0.265 40.472 40.800 -0.106 0.000 0.947 125 D HN 0.262 nan 8.370 nan 0.000 0.452 126 L N 0.401 121.440 121.223 -0.306 0.000 2.072 126 L HA -0.071 4.269 4.340 0.001 0.000 0.205 126 L C 2.547 179.153 176.870 -0.441 0.000 1.079 126 L CA 0.938 55.474 54.840 -0.508 0.000 0.752 126 L CB -0.399 41.104 42.059 -0.927 0.000 0.906 126 L HN -0.034 nan 8.230 nan 0.000 0.436 127 A N 1.294 123.919 122.820 -0.325 0.000 1.940 127 A HA -0.230 4.091 4.320 0.001 0.000 0.219 127 A C 2.158 179.708 177.584 -0.057 0.000 1.176 127 A CA 1.971 53.926 52.037 -0.136 0.000 0.631 127 A CB -0.473 18.497 19.000 -0.048 0.000 0.814 127 A HN 0.548 nan 8.150 nan 0.000 0.446 128 K N -0.436 119.919 120.400 -0.075 0.000 2.487 128 K HA 0.054 4.374 4.320 0.001 0.000 0.192 128 K C 0.215 176.795 176.600 -0.033 0.000 1.027 128 K CA 0.535 56.798 56.287 -0.040 0.000 1.054 128 K CB -0.120 32.355 32.500 -0.041 0.000 0.824 128 K HN 0.659 nan 8.250 nan 0.000 0.510 129 Q N -0.893 118.876 119.800 -0.052 0.000 2.615 129 Q HA 0.314 4.654 4.340 0.001 0.000 0.298 129 Q C 0.009 175.977 176.000 -0.053 0.000 1.023 129 Q CA -0.772 55.008 55.803 -0.038 0.000 0.768 129 Q CB 1.431 30.142 28.738 -0.046 0.000 1.500 129 Q HN 0.053 nan 8.270 nan 0.000 0.441 130 T N -4.199 110.348 114.554 -0.012 0.000 3.087 130 T HA 0.339 4.689 4.350 0.001 0.000 0.283 130 T C 0.678 175.419 174.700 0.068 0.000 0.956 130 T CA -0.306 61.807 62.100 0.022 0.000 0.894 130 T CB 0.078 69.048 68.868 0.170 0.000 1.160 130 T HN 0.472 nan 8.240 nan 0.000 0.532 131 K N 1.158 121.581 120.400 0.039 0.000 2.031 131 K HA 0.217 4.538 4.320 0.001 0.000 0.205 131 K C 0.540 177.189 176.600 0.081 0.000 1.049 131 K CA 0.776 57.102 56.287 0.065 0.000 0.939 131 K CB -0.128 32.403 32.500 0.051 0.000 0.717 131 K HN 0.435 nan 8.250 nan 0.000 0.438 132 I N 2.606 123.204 120.570 0.048 0.000 2.396 132 I HA 0.016 4.187 4.170 0.001 0.000 0.289 132 I C 0.137 176.289 176.117 0.058 0.000 1.056 132 I CA -0.114 61.229 61.300 0.072 0.000 1.365 132 I CB 0.797 38.793 38.000 -0.006 0.000 1.407 132 I HN 0.094 nan 8.210 nan 0.000 0.509 133 E N 5.946 126.240 120.200 0.156 0.000 2.373 133 E HA 0.367 4.717 4.350 0.001 0.000 0.263 133 E C -1.365 175.226 176.600 -0.016 0.000 1.073 133 E CA -0.189 56.327 56.400 0.194 0.000 0.894 133 E CB 1.080 31.029 29.700 0.415 0.000 1.008 133 E HN 0.491 nan 8.360 nan 0.000 0.420 134 Y N -1.384 118.853 120.300 -0.105 0.000 2.558 134 Y HA 0.734 5.285 4.550 0.001 0.000 0.333 134 Y C -0.236 175.578 175.900 -0.143 0.000 1.125 134 Y CA -0.895 56.920 58.100 -0.475 0.000 1.039 134 Y CB 1.251 39.441 38.460 -0.451 0.000 1.331 134 Y HN 0.582 nan 8.280 nan 0.000 0.456 135 G N 0.287 109.029 108.800 -0.096 0.000 2.578 135 G HA2 0.836 4.796 3.960 0.001 0.000 0.302 135 G HA3 0.836 4.796 3.960 0.001 0.000 0.302 135 G C -1.911 173.067 174.900 0.130 0.000 1.243 135 G CA -0.404 44.760 45.100 0.106 0.000 0.843 135 G HN 1.477 nan 8.290 nan 0.000 0.486 136 A N -1.506 121.425 122.820 0.184 0.000 2.588 136 A HA 0.756 5.076 4.320 0.001 0.000 0.290 136 A C -0.854 176.837 177.584 0.178 0.000 1.136 136 A CA -0.426 51.717 52.037 0.176 0.000 0.681 136 A CB 1.068 20.178 19.000 0.182 0.000 1.282 136 A HN 1.537 nan 8.150 nan 0.000 0.421 137 V N 1.874 121.877 119.914 0.147 0.000 2.529 137 V HA 0.121 4.242 4.120 0.001 0.000 0.292 137 V C 1.139 177.308 176.094 0.125 0.000 1.028 137 V CA 0.234 62.606 62.300 0.120 0.000 1.074 137 V CB 0.352 32.225 31.823 0.084 0.000 0.958 137 V HN 0.835 nan 8.190 nan 0.000 0.481 138 R N 4.482 125.053 120.500 0.119 0.000 2.522 138 R HA 0.031 4.371 4.340 0.001 0.000 0.284 138 R C 0.457 176.823 176.300 0.111 0.000 1.032 138 R CA 0.262 56.438 56.100 0.127 0.000 1.049 138 R CB -0.016 30.345 30.300 0.101 0.000 0.956 138 R HN 0.900 nan 8.270 nan 0.000 0.422 139 D N 0.986 121.456 120.400 0.117 0.000 2.946 139 D HA -0.145 4.495 4.640 0.001 0.000 0.202 139 D C 0.263 176.612 176.300 0.081 0.000 1.068 139 D CA 1.660 55.712 54.000 0.087 0.000 1.011 139 D CB -1.285 39.559 40.800 0.074 0.000 1.105 139 D HN 0.771 nan 8.370 nan 0.000 0.425 140 G N -0.148 108.698 108.800 0.078 0.000 2.616 140 G HA2 0.373 4.334 3.960 0.001 0.000 0.268 140 G HA3 0.373 4.334 3.960 0.001 0.000 0.268 140 G C 1.249 176.182 174.900 0.054 0.000 1.213 140 G CA 0.430 45.553 45.100 0.039 0.000 0.926 140 G HN 0.195 nan 8.290 nan 0.000 0.523 141 S N -0.884 114.834 115.700 0.029 0.000 2.399 141 S HA -0.151 4.320 4.470 0.001 0.000 0.231 141 S C 2.108 176.755 174.600 0.078 0.000 1.022 141 S CA 1.948 60.180 58.200 0.052 0.000 0.983 141 S CB -0.582 62.635 63.200 0.028 0.000 0.803 141 S HN 0.497 nan 8.310 nan 0.000 0.480 142 T N 2.518 117.122 114.554 0.084 0.000 2.708 142 T HA -0.023 4.327 4.350 0.001 0.000 0.266 142 T C 1.734 176.636 174.700 0.338 0.000 1.037 142 T CA 1.563 63.765 62.100 0.171 0.000 1.146 142 T CB -0.444 68.520 68.868 0.160 0.000 0.865 142 T HN 0.399 nan 8.240 nan 0.000 0.435 143 M N 0.926 120.679 119.600 0.255 0.000 2.080 143 M HA -0.180 4.301 4.480 0.001 0.000 0.260 143 M C 2.202 178.537 176.300 0.059 0.000 1.068 143 M CA 1.731 57.182 55.300 0.252 0.000 1.109 143 M CB -0.589 32.136 32.600 0.209 0.000 1.342 143 M HN 0.218 nan 8.290 nan 0.000 0.405 144 T N 0.462 115.027 114.554 0.018 0.000 2.788 144 T HA -0.172 4.178 4.350 0.001 0.000 0.268 144 T C 1.295 175.926 174.700 -0.115 0.000 1.044 144 T CA 1.524 63.570 62.100 -0.091 0.000 1.139 144 T CB -0.564 68.297 68.868 -0.012 0.000 0.867 144 T HN 0.499 nan 8.240 nan 0.000 0.454 145 F N 1.352 121.204 119.950 -0.163 0.000 2.065 145 F HA -0.137 4.391 4.527 0.001 0.000 0.298 145 F C 1.678 177.257 175.800 -0.369 0.000 1.112 145 F CA 1.328 59.159 58.000 -0.282 0.000 1.212 145 F CB -0.555 38.219 39.000 -0.376 0.000 0.975 145 F HN 0.114 nan 8.300 nan 0.000 0.476 146 F N 0.765 120.621 119.950 -0.157 0.000 2.186 146 F HA -0.102 4.425 4.527 0.001 0.000 0.299 146 F C 2.524 177.985 175.800 -0.564 0.000 1.090 146 F CA 1.779 59.654 58.000 -0.207 0.000 1.307 146 F CB -0.812 38.304 39.000 0.193 0.000 1.019 146 F HN -0.079 nan 8.300 nan 0.000 0.489 147 K N 0.271 120.139 120.400 -0.887 0.000 2.097 147 K HA -0.170 4.151 4.320 0.001 0.000 0.206 147 K C 1.659 177.827 176.600 -0.721 0.000 1.049 147 K CA 1.239 56.600 56.287 -1.544 0.000 0.933 147 K CB 0.103 31.815 32.500 -1.314 0.000 0.717 147 K HN -0.035 nan 8.250 nan 0.000 0.442 148 K N 0.387 120.485 120.400 -0.503 0.000 2.361 148 K HA 0.095 4.415 4.320 0.001 0.000 0.194 148 K C 0.525 176.924 176.600 -0.334 0.000 1.032 148 K CA 0.070 56.153 56.287 -0.340 0.000 1.048 148 K CB 0.605 32.938 32.500 -0.279 0.000 0.842 148 K HN 0.006 nan 8.250 nan 0.000 0.526 149 S N 1.411 116.846 115.700 -0.442 0.000 2.564 149 S HA 0.088 4.559 4.470 0.001 0.000 0.278 149 S C 0.792 175.292 174.600 -0.167 0.000 1.333 149 S CA -0.065 57.892 58.200 -0.405 0.000 1.048 149 S CB 0.498 63.363 63.200 -0.557 0.000 0.900 149 S HN 0.012 nan 8.310 nan 0.000 0.505 150 K N 3.142 123.468 120.400 -0.123 0.000 2.387 150 K HA 0.240 4.560 4.320 0.001 0.000 0.203 150 K C -0.203 176.370 176.600 -0.045 0.000 1.030 150 K CA -0.220 56.031 56.287 -0.060 0.000 1.099 150 K CB 0.114 32.578 32.500 -0.060 0.000 0.863 150 K HN 0.502 nan 8.250 nan 0.000 0.529 151 I N 2.494 123.036 120.570 -0.047 0.000 2.556 151 I HA -0.079 4.092 4.170 0.001 0.000 0.284 151 I C 2.076 178.129 176.117 -0.106 0.000 1.114 151 I CA 0.374 61.621 61.300 -0.089 0.000 1.418 151 I CB 0.892 38.816 38.000 -0.126 0.000 1.394 151 I HN 0.098 nan 8.210 nan 0.000 0.552 152 S N 4.410 120.044 115.700 -0.112 0.000 2.359 152 S HA -0.211 4.259 4.470 0.001 0.000 0.224 152 S C 1.683 176.248 174.600 -0.060 0.000 1.035 152 S CA 1.980 60.142 58.200 -0.062 0.000 1.018 152 S CB -0.485 62.682 63.200 -0.055 0.000 0.876 152 S HN 0.740 nan 8.310 nan 0.000 0.448 153 T N 1.070 115.513 114.554 -0.185 0.000 2.720 153 T HA -0.072 4.278 4.350 0.001 0.000 0.268 153 T C 1.475 176.209 174.700 0.056 0.000 1.037 153 T CA 1.871 63.876 62.100 -0.159 0.000 1.144 153 T CB -0.553 68.095 68.868 -0.367 0.000 0.864 153 T HN 0.592 nan 8.240 nan 0.000 0.444 154 Y N 1.428 121.833 120.300 0.175 0.000 2.337 154 Y HA 0.128 4.679 4.550 0.001 0.000 0.293 154 Y C 2.380 178.482 175.900 0.337 0.000 1.123 154 Y CA -0.315 57.974 58.100 0.316 0.000 1.201 154 Y CB -0.749 37.770 38.460 0.099 0.000 1.011 154 Y HN 0.359 nan 8.280 nan 0.000 0.545 155 E N 0.570 120.951 120.200 0.301 0.000 2.085 155 E HA -0.209 4.141 4.350 0.001 0.000 0.194 155 E C 1.992 178.775 176.600 0.305 0.000 0.994 155 E CA 1.390 57.959 56.400 0.282 0.000 0.801 155 E CB -0.138 29.654 29.700 0.153 0.000 0.743 155 E HN 0.456 nan 8.360 nan 0.000 0.453 156 K N 0.258 120.797 120.400 0.232 0.000 2.057 156 K HA -0.124 4.196 4.320 0.001 0.000 0.207 156 K C 2.186 178.963 176.600 0.295 0.000 1.049 156 K CA 1.376 57.787 56.287 0.207 0.000 0.931 156 K CB -0.128 32.454 32.500 0.136 0.000 0.714 156 K HN 0.143 nan 8.250 nan 0.000 0.440 157 M N -0.330 119.500 119.600 0.383 0.000 2.132 157 M HA -0.186 4.295 4.480 0.001 0.000 0.263 157 M C 2.136 178.706 176.300 0.450 0.000 1.065 157 M CA 1.452 57.036 55.300 0.474 0.000 1.122 157 M CB -0.339 32.513 32.600 0.419 0.000 1.365 157 M HN 0.416 nan 8.290 nan 0.000 0.411 158 W N 1.195 122.668 121.300 0.289 0.000 2.358 158 W HA -0.189 4.471 4.660 0.000 0.000 0.303 158 W C 2.199 178.800 176.519 0.136 0.000 1.208 158 W CA 1.457 58.928 57.345 0.209 0.000 1.274 158 W CB -0.104 29.492 29.460 0.226 0.000 1.138 158 W HN 0.224 nan 8.180 nan 0.000 0.515 159 A N 0.406 123.235 122.820 0.015 0.000 1.940 159 A HA -0.269 4.052 4.320 0.001 0.000 0.219 159 A C 1.835 179.306 177.584 -0.188 0.000 1.176 159 A CA 1.760 53.707 52.037 -0.151 0.000 0.631 159 A CB -1.503 17.506 19.000 0.015 0.000 0.814 159 A HN 0.484 nan 8.150 nan 0.000 0.446 160 F N -0.191 119.657 119.950 -0.171 0.000 2.128 160 F HA -0.085 4.443 4.527 0.001 0.000 0.295 160 F C 2.331 177.913 175.800 -0.364 0.000 1.100 160 F CA 1.929 59.786 58.000 -0.239 0.000 1.260 160 F CB -0.235 38.632 39.000 -0.222 0.000 1.009 160 F HN 0.129 nan 8.300 nan 0.000 0.476 161 M N 0.016 119.506 119.600 -0.183 0.000 2.149 161 M HA -0.203 4.277 4.480 0.001 0.000 0.261 161 M C 2.130 178.134 176.300 -0.494 0.000 1.064 161 M CA 2.056 57.193 55.300 -0.272 0.000 1.102 161 M CB -0.454 32.115 32.600 -0.052 0.000 1.369 161 M HN 0.379 nan 8.290 nan 0.000 0.408 162 S N -0.927 114.307 115.700 -0.777 0.000 2.548 162 S HA 0.060 4.531 4.470 0.001 0.000 0.215 162 S C 0.967 175.262 174.600 -0.507 0.000 0.976 162 S CA -0.102 57.604 58.200 -0.824 0.000 0.908 162 S CB -0.514 61.797 63.200 -1.482 0.000 0.781 162 S HN 0.447 nan 8.310 nan 0.000 0.519 163 S N 1.601 117.004 115.700 -0.494 0.000 2.589 163 S HA 0.385 4.856 4.470 0.001 0.000 0.265 163 S C 0.264 174.664 174.600 -0.333 0.000 1.342 163 S CA -0.645 57.323 58.200 -0.386 0.000 1.005 163 S CB -0.086 62.864 63.200 -0.417 0.000 0.909 163 S HN 0.518 nan 8.310 nan 0.000 0.555 164 R N 0.894 121.248 120.500 -0.244 0.000 3.264 164 R HA -0.189 4.151 4.340 0.001 0.000 0.251 164 R C -0.333 175.869 176.300 -0.164 0.000 0.971 164 R CA 0.679 56.664 56.100 -0.191 0.000 0.658 164 R CB -2.761 27.412 30.300 -0.212 0.000 1.095 164 R HN 0.855 nan 8.270 nan 0.000 0.443 165 Q N -0.821 118.892 119.800 -0.145 0.000 2.475 165 Q HA -0.313 4.028 4.340 0.001 0.000 0.280 165 Q C -0.320 175.613 176.000 -0.111 0.000 1.234 165 Q CA 1.486 57.224 55.803 -0.109 0.000 0.873 165 Q CB -1.302 27.390 28.738 -0.077 0.000 1.256 165 Q HN 0.719 nan 8.270 nan 0.000 0.475 166 Q N -2.284 117.419 119.800 -0.162 0.000 2.494 166 Q HA -0.301 4.039 4.340 0.001 0.000 0.272 166 Q C 0.959 176.891 176.000 -0.114 0.000 1.145 166 Q CA 0.721 56.434 55.803 -0.150 0.000 0.943 166 Q CB -1.959 26.735 28.738 -0.074 0.000 1.338 166 Q HN 0.819 nan 8.270 nan 0.000 0.492 167 S N -1.498 114.117 115.700 -0.142 0.000 2.442 167 S HA -0.024 4.446 4.470 0.001 0.000 0.236 167 S C 1.760 176.316 174.600 -0.073 0.000 1.007 167 S CA 0.767 58.904 58.200 -0.104 0.000 0.965 167 S CB 0.081 63.212 63.200 -0.115 0.000 0.773 167 S HN 0.562 nan 8.310 nan 0.000 0.504 168 A N 0.850 123.617 122.820 -0.090 0.000 2.169 168 A HA 0.448 4.769 4.320 0.001 0.000 0.212 168 A C 0.968 178.649 177.584 0.162 0.000 1.153 168 A CA -0.057 52.018 52.037 0.064 0.000 0.756 168 A CB -0.344 18.649 19.000 -0.011 0.000 0.813 168 A HN 0.551 nan 8.150 nan 0.000 0.471 169 L N 0.212 121.475 121.223 0.067 0.000 2.439 169 L HA 0.499 4.839 4.340 0.001 0.000 0.259 169 L C 0.152 177.070 176.870 0.081 0.000 1.129 169 L CA -0.767 54.141 54.840 0.113 0.000 0.803 169 L CB 1.318 43.434 42.059 0.094 0.000 1.161 169 L HN 0.201 nan 8.230 nan 0.000 0.462 170 V N -1.460 118.514 119.914 0.099 0.000 3.126 170 V HA 0.422 4.543 4.120 0.001 0.000 0.314 170 V C 0.319 176.451 176.094 0.063 0.000 1.138 170 V CA -0.905 61.426 62.300 0.052 0.000 1.034 170 V CB 1.907 33.762 31.823 0.053 0.000 1.075 170 V HN 0.677 nan 8.190 nan 0.000 0.442 171 K N 1.040 121.467 120.400 0.045 0.000 2.243 171 K HA 0.167 4.488 4.320 0.001 0.000 0.201 171 K C 0.054 176.695 176.600 0.067 0.000 1.051 171 K CA 1.365 57.684 56.287 0.054 0.000 0.970 171 K CB -0.029 32.495 32.500 0.039 0.000 0.755 171 K HN 0.987 nan 8.250 nan 0.000 0.465 172 N N -2.813 115.928 118.700 0.067 0.000 2.927 172 N HA 0.110 4.851 4.740 0.001 0.000 0.248 172 N C -0.119 175.439 175.510 0.081 0.000 1.443 172 N CA -0.643 52.453 53.050 0.077 0.000 0.870 172 N CB 1.108 39.638 38.487 0.072 0.000 1.444 172 N HN -0.371 nan 8.380 nan 0.000 0.519 173 S N -0.678 115.074 115.700 0.086 0.000 2.368 173 S HA -0.176 4.294 4.470 0.001 0.000 0.225 173 S C 1.036 175.693 174.600 0.095 0.000 1.030 173 S CA 1.341 59.599 58.200 0.097 0.000 0.999 173 S CB -0.588 62.670 63.200 0.098 0.000 0.844 173 S HN 0.739 nan 8.310 nan 0.000 0.459 174 D N 1.425 121.873 120.400 0.081 0.000 2.116 174 D HA -0.196 4.445 4.640 0.001 0.000 0.193 174 D C 1.972 178.307 176.300 0.058 0.000 0.998 174 D CA 1.498 55.540 54.000 0.071 0.000 0.836 174 D CB -0.303 40.533 40.800 0.060 0.000 0.951 174 D HN 0.554 nan 8.370 nan 0.000 0.449 175 E N -0.632 119.596 120.200 0.047 0.000 2.077 175 E HA -0.139 4.212 4.350 0.001 0.000 0.193 175 E C 2.125 178.734 176.600 0.015 0.000 0.989 175 E CA 1.331 57.742 56.400 0.020 0.000 0.800 175 E CB -0.476 29.231 29.700 0.011 0.000 0.746 175 E HN 0.360 nan 8.360 nan 0.000 0.452 176 G N 1.267 110.107 108.800 0.065 0.000 2.421 176 G HA2 -0.251 3.709 3.960 0.001 0.000 0.216 176 G HA3 -0.251 3.709 3.960 0.001 0.000 0.216 176 G C 1.593 176.589 174.900 0.159 0.000 1.171 176 G CA 1.046 46.228 45.100 0.136 0.000 0.775 176 G HN 0.265 nan 8.290 nan 0.000 0.543 177 I N 0.319 120.967 120.570 0.130 0.000 2.163 177 I HA -0.203 3.968 4.170 0.001 0.000 0.243 177 I C 2.981 179.154 176.117 0.092 0.000 1.085 177 I CA 1.034 62.408 61.300 0.122 0.000 1.347 177 I CB -0.213 37.850 38.000 0.104 0.000 1.044 177 I HN 0.112 nan 8.210 nan 0.000 0.408 178 Q N 0.377 120.211 119.800 0.057 0.000 2.124 178 Q HA -0.212 4.128 4.340 0.001 0.000 0.202 178 Q C 2.249 178.261 176.000 0.021 0.000 0.977 178 Q CA 1.415 57.237 55.803 0.033 0.000 0.850 178 Q CB -0.489 28.258 28.738 0.015 0.000 0.901 178 Q HN 0.496 nan 8.270 nan 0.000 0.429 179 R N 0.109 120.601 120.500 -0.012 0.000 2.092 179 R HA -0.064 4.277 4.340 0.001 0.000 0.231 179 R C 2.195 178.555 176.300 0.099 0.000 1.119 179 R CA 0.830 56.878 56.100 -0.087 0.000 0.970 179 R CB 0.079 30.120 30.300 -0.431 0.000 0.864 179 R HN 0.050 nan 8.270 nan 0.000 0.440 180 V N 1.220 121.278 119.914 0.240 0.000 2.407 180 V HA -0.233 3.888 4.120 0.001 0.000 0.248 180 V C 2.201 178.380 176.094 0.142 0.000 1.055 180 V CA 1.563 64.044 62.300 0.301 0.000 1.049 180 V CB -0.308 31.686 31.823 0.286 0.000 0.662 180 V HN 0.347 nan 8.190 nan 0.000 0.455 181 L N -0.614 120.664 121.223 0.091 0.000 2.291 181 L HA -0.091 4.249 4.340 0.001 0.000 0.214 181 L C 2.309 179.198 176.870 0.032 0.000 1.120 181 L CA 1.485 56.352 54.840 0.044 0.000 0.799 181 L CB -0.489 41.591 42.059 0.035 0.000 0.925 181 L HN 0.350 nan 8.230 nan 0.000 0.446 182 T N -2.312 112.266 114.554 0.040 0.000 3.034 182 T HA 0.056 4.406 4.350 0.001 0.000 0.248 182 T C 0.851 175.574 174.700 0.038 0.000 1.040 182 T CA 0.826 62.942 62.100 0.027 0.000 1.107 182 T CB 0.273 69.149 68.868 0.014 0.000 0.932 182 T HN 0.436 nan 8.240 nan 0.000 0.474 183 T N -0.429 114.167 114.554 0.069 0.000 2.773 183 T HA 0.518 4.869 4.350 0.001 0.000 0.278 183 T C -1.347 173.446 174.700 0.154 0.000 1.011 183 T CA -0.776 61.380 62.100 0.093 0.000 1.014 183 T CB 1.601 70.517 68.868 0.080 0.000 1.293 183 T HN -0.169 nan 8.240 nan 0.000 0.554 184 D N 0.540 121.050 120.400 0.184 0.000 2.494 184 D HA 0.329 4.969 4.640 0.001 0.000 0.217 184 D C -1.563 174.961 176.300 0.373 0.000 1.153 184 D CA -0.188 53.962 54.000 0.249 0.000 0.954 184 D CB -0.752 40.162 40.800 0.190 0.000 1.034 184 D HN 0.526 nan 8.370 nan 0.000 0.518 185 Y N 1.593 122.064 120.300 0.284 0.000 2.470 185 Y HA 0.583 5.134 4.550 0.001 0.000 0.341 185 Y C -1.554 174.547 175.900 0.335 0.000 1.021 185 Y CA -1.031 57.215 58.100 0.243 0.000 1.025 185 Y CB 1.639 40.194 38.460 0.158 0.000 1.266 185 Y HN 0.270 nan 8.280 nan 0.000 0.448 186 A N 5.447 128.031 122.820 -0.393 0.000 2.342 186 A HA 0.704 5.025 4.320 0.001 0.000 0.323 186 A C -2.220 175.063 177.584 -0.502 0.000 1.125 186 A CA -0.679 51.193 52.037 -0.275 0.000 0.785 186 A CB 1.263 19.969 19.000 -0.490 0.000 1.221 186 A HN 0.725 nan 8.150 nan 0.000 0.463 187 L N 2.817 123.968 121.223 -0.120 0.000 2.296 187 L HA 0.583 4.924 4.340 0.001 0.000 0.286 187 L C -1.206 175.672 176.870 0.014 0.000 1.023 187 L CA -0.569 54.271 54.840 0.000 0.000 0.812 187 L CB 1.206 43.390 42.059 0.208 0.000 1.223 187 L HN 0.522 nan 8.230 nan 0.000 0.421 188 L N 6.470 127.705 121.223 0.019 0.000 2.315 188 L HA 0.509 4.849 4.340 0.001 0.000 0.283 188 L C -0.028 176.899 176.870 0.096 0.000 1.089 188 L CA 0.667 55.539 54.840 0.053 0.000 0.833 188 L CB 0.480 42.572 42.059 0.055 0.000 1.170 188 L HN 0.771 nan 8.230 nan 0.000 0.442 189 M N 2.112 121.761 119.600 0.081 0.000 2.470 189 M HA 0.399 4.879 4.480 0.001 0.000 0.285 189 M C -0.831 175.504 176.300 0.058 0.000 1.213 189 M CA -0.600 54.751 55.300 0.085 0.000 0.901 189 M CB 2.263 34.927 32.600 0.107 0.000 1.718 189 M HN 0.537 nan 8.290 nan 0.000 0.469 190 E N 1.185 121.422 120.200 0.061 0.000 2.384 190 E HA 0.054 4.404 4.350 0.001 0.000 0.266 190 E C 0.832 177.476 176.600 0.074 0.000 1.012 190 E CA 0.306 56.727 56.400 0.035 0.000 0.901 190 E CB 0.912 30.658 29.700 0.075 0.000 0.967 190 E HN 0.766 nan 8.360 nan 0.000 0.435 191 S N 1.525 117.235 115.700 0.016 0.000 2.399 191 S HA -0.211 4.259 4.470 0.001 0.000 0.231 191 S C 1.922 176.600 174.600 0.129 0.000 1.022 191 S CA 1.629 59.856 58.200 0.045 0.000 0.983 191 S CB -0.593 62.596 63.200 -0.018 0.000 0.803 191 S HN 0.698 nan 8.310 nan 0.000 0.480 192 T N -0.061 114.587 114.554 0.156 0.000 2.833 192 T HA -0.015 4.335 4.350 0.001 0.000 0.269 192 T C 1.962 177.014 174.700 0.586 0.000 1.054 192 T CA 1.480 63.781 62.100 0.334 0.000 1.135 192 T CB -0.854 68.196 68.868 0.305 0.000 0.869 192 T HN 0.403 nan 8.240 nan 0.000 0.466 193 S N 1.333 117.290 115.700 0.429 0.000 2.387 193 S HA 0.167 4.637 4.470 0.001 0.000 0.226 193 S C 1.975 176.760 174.600 0.308 0.000 1.026 193 S CA 0.745 59.163 58.200 0.364 0.000 0.972 193 S CB -0.441 62.919 63.200 0.267 0.000 0.814 193 S HN 0.493 nan 8.310 nan 0.000 0.477 194 I N 1.619 122.334 120.570 0.242 0.000 2.226 194 I HA -0.206 3.964 4.170 0.001 0.000 0.245 194 I C 2.685 178.930 176.117 0.214 0.000 1.100 194 I CA 1.383 62.797 61.300 0.189 0.000 1.374 194 I CB -0.353 37.728 38.000 0.136 0.000 1.057 194 I HN 0.381 nan 8.210 nan 0.000 0.413 195 E N 0.556 120.926 120.200 0.283 0.000 2.153 195 E HA -0.284 4.067 4.350 0.001 0.000 0.194 195 E C 2.257 179.078 176.600 0.369 0.000 0.988 195 E CA 1.172 57.759 56.400 0.313 0.000 0.811 195 E CB -0.158 29.742 29.700 0.333 0.000 0.746 195 E HN 0.507 nan 8.360 nan 0.000 0.466 196 Y N 0.644 121.097 120.300 0.255 0.000 2.145 196 Y HA -0.209 4.341 4.550 0.001 0.000 0.286 196 Y C 2.079 177.963 175.900 -0.026 0.000 1.145 196 Y CA 1.635 59.678 58.100 -0.095 0.000 1.148 196 Y CB -0.323 37.895 38.460 -0.404 0.000 0.981 196 Y HN -0.092 nan 8.280 nan 0.000 0.507 197 V N -0.065 119.897 119.914 0.079 0.000 2.307 197 V HA -0.310 3.810 4.120 0.001 0.000 0.245 197 V C 2.503 178.578 176.094 -0.031 0.000 1.045 197 V CA 2.531 64.838 62.300 0.012 0.000 1.024 197 V CB -1.347 30.545 31.823 0.113 0.000 0.651 197 V HN 0.687 nan 8.190 nan 0.000 0.449 198 T N -2.926 111.644 114.554 0.026 0.000 3.035 198 T HA -0.163 4.187 4.350 0.001 0.000 0.268 198 T C 1.731 176.426 174.700 -0.010 0.000 1.109 198 T CA 0.718 62.831 62.100 0.021 0.000 1.119 198 T CB -0.223 68.677 68.868 0.053 0.000 0.900 198 T HN 0.342 nan 8.240 nan 0.000 0.503 199 Q N 0.937 120.715 119.800 -0.037 0.000 2.364 199 Q HA 0.096 4.437 4.340 0.001 0.000 0.207 199 Q C 1.975 177.910 176.000 -0.109 0.000 0.970 199 Q CA 1.012 56.780 55.803 -0.060 0.000 0.888 199 Q CB -0.039 28.654 28.738 -0.075 0.000 0.951 199 Q HN 0.631 nan 8.270 nan 0.000 0.469 200 R N -0.703 119.707 120.500 -0.150 0.000 2.419 200 R HA 0.197 4.538 4.340 0.001 0.000 0.235 200 R C 0.025 176.279 176.300 -0.077 0.000 0.899 200 R CA -0.011 56.002 56.100 -0.146 0.000 1.048 200 R CB 0.807 30.960 30.300 -0.245 0.000 1.182 200 R HN 0.030 nan 8.270 nan 0.000 0.544 201 N N 0.304 118.973 118.700 -0.051 0.000 2.623 201 N HA 0.112 4.853 4.740 0.001 0.000 0.256 201 N C -0.365 175.136 175.510 -0.015 0.000 1.045 201 N CA -0.205 52.831 53.050 -0.023 0.000 0.863 201 N CB 1.783 40.266 38.487 -0.006 0.000 1.182 201 N HN 0.064 nan 8.380 nan 0.000 0.523 202 c N 0.605 119.196 118.600 -0.015 0.000 2.491 202 c HA -0.041 4.530 4.570 0.001 0.000 0.277 202 c C 1.978 176.063 174.090 -0.009 0.000 1.455 202 c CA 0.051 56.374 56.329 -0.010 0.000 1.758 202 c CB -1.313 41.190 42.510 -0.010 0.000 1.745 202 c HN 0.686 nan 8.230 nan 0.000 0.558 203 N N 0.663 119.356 118.700 -0.011 0.000 2.336 203 N HA 0.084 4.824 4.740 0.001 0.000 0.189 203 N C 0.132 175.628 175.510 -0.022 0.000 1.113 203 N CA 0.398 53.437 53.050 -0.019 0.000 0.858 203 N CB -0.096 38.377 38.487 -0.023 0.000 0.970 203 N HN 0.425 nan 8.380 nan 0.000 0.471 204 L N -0.664 120.557 121.223 -0.004 0.000 2.322 204 L HA 0.592 4.932 4.340 0.001 0.000 0.269 204 L C 0.037 176.924 176.870 0.028 0.000 1.012 204 L CA -0.660 54.187 54.840 0.012 0.000 0.815 204 L CB 2.015 44.095 42.059 0.035 0.000 1.295 204 L HN -0.048 nan 8.230 nan 0.000 0.438 205 T N -0.103 114.481 114.554 0.050 0.000 2.843 205 T HA 0.198 4.549 4.350 0.001 0.000 0.302 205 T C -1.295 173.454 174.700 0.081 0.000 1.232 205 T CA -0.518 61.616 62.100 0.058 0.000 1.009 205 T CB 1.992 70.888 68.868 0.047 0.000 1.254 205 T HN 0.633 nan 8.240 nan 0.000 0.504 206 Q N 2.659 122.501 119.800 0.071 0.000 2.314 206 Q HA 0.455 4.795 4.340 0.001 0.000 0.258 206 Q C -0.741 175.296 176.000 0.061 0.000 0.954 206 Q CA -0.510 55.334 55.803 0.068 0.000 0.890 206 Q CB 0.466 29.237 28.738 0.056 0.000 1.210 206 Q HN 0.510 nan 8.270 nan 0.000 0.410 207 I N 3.985 124.588 120.570 0.056 0.000 2.354 207 I HA 0.436 4.606 4.170 0.001 0.000 0.292 207 I C 0.902 177.027 176.117 0.013 0.000 0.989 207 I CA 0.490 61.814 61.300 0.041 0.000 1.188 207 I CB 0.266 38.287 38.000 0.034 0.000 1.342 207 I HN 0.992 nan 8.210 nan 0.000 0.457 208 G N 4.912 113.719 108.800 0.011 0.000 2.697 208 G HA2 -0.079 3.881 3.960 0.001 0.000 0.240 208 G HA3 -0.079 3.881 3.960 0.001 0.000 0.240 208 G C 0.117 175.018 174.900 0.002 0.000 1.346 208 G CA -0.218 44.885 45.100 0.004 0.000 0.887 208 G HN 0.997 nan 8.290 nan 0.000 0.569 209 G N -1.746 107.052 108.800 -0.003 0.000 2.782 209 G HA2 0.677 4.637 3.960 0.001 0.000 0.201 209 G HA3 0.677 4.637 3.960 0.001 0.000 0.201 209 G C -0.629 174.254 174.900 -0.029 0.000 1.374 209 G CA -0.552 44.540 45.100 -0.013 0.000 1.039 209 G HN 0.910 nan 8.290 nan 0.000 0.576 210 L N 0.261 121.455 121.223 -0.048 0.000 2.305 210 L HA 0.392 4.733 4.340 0.001 0.000 0.281 210 L C 1.463 178.274 176.870 -0.099 0.000 1.085 210 L CA 0.021 54.809 54.840 -0.087 0.000 0.813 210 L CB 1.511 43.508 42.059 -0.103 0.000 1.157 210 L HN 0.426 nan 8.230 nan 0.000 0.436 211 I N 1.340 121.813 120.570 -0.160 0.000 2.617 211 I HA -0.094 4.076 4.170 0.001 0.000 0.256 211 I C 0.281 176.248 176.117 -0.249 0.000 1.167 211 I CA 0.768 61.952 61.300 -0.194 0.000 1.469 211 I CB 0.039 37.819 38.000 -0.367 0.000 1.098 211 I HN 0.795 nan 8.210 nan 0.000 0.436 212 D N -1.702 118.505 120.400 -0.322 0.000 2.812 212 D HA 0.309 4.950 4.640 0.001 0.000 0.318 212 D C -0.785 175.375 176.300 -0.233 0.000 1.234 212 D CA -0.636 53.183 54.000 -0.301 0.000 0.989 212 D CB 1.458 41.944 40.800 -0.524 0.000 1.442 212 D HN -0.220 nan 8.370 nan 0.000 0.537 213 S N -0.971 114.608 115.700 -0.203 0.000 2.677 213 S HA 0.612 5.083 4.470 0.001 0.000 0.283 213 S C -1.270 173.214 174.600 -0.193 0.000 1.159 213 S CA -0.742 57.349 58.200 -0.181 0.000 1.001 213 S CB 0.237 63.358 63.200 -0.131 0.000 1.032 213 S HN 0.720 nan 8.310 nan 0.000 0.487 214 K N 2.325 122.583 120.400 -0.236 0.000 2.571 214 K HA 0.766 5.087 4.320 0.001 0.000 0.289 214 K C -0.431 175.970 176.600 -0.332 0.000 1.028 214 K CA -1.112 55.022 56.287 -0.255 0.000 0.895 214 K CB 0.989 33.337 32.500 -0.253 0.000 1.534 214 K HN 0.643 nan 8.250 nan 0.000 0.421 215 G N -0.137 108.446 108.800 -0.360 0.000 2.730 215 G HA2 0.601 4.562 3.960 0.001 0.000 0.289 215 G HA3 0.601 4.562 3.960 0.001 0.000 0.289 215 G C -1.824 172.783 174.900 -0.488 0.000 1.341 215 G CA -0.606 44.223 45.100 -0.453 0.000 0.932 215 G HN 0.313 nan 8.290 nan 0.000 0.481 216 Y N -0.508 119.478 120.300 -0.522 0.000 2.361 216 Y HA 0.680 5.231 4.550 0.001 0.000 0.332 216 Y C 0.858 176.301 175.900 -0.762 0.000 1.101 216 Y CA -0.959 56.752 58.100 -0.647 0.000 1.137 216 Y CB 2.036 39.968 38.460 -0.880 0.000 1.207 216 Y HN 0.705 nan 8.280 nan 0.000 0.463 217 G N 0.826 109.562 108.800 -0.106 0.000 2.574 217 G HA2 0.534 4.494 3.960 0.001 0.000 0.299 217 G HA3 0.534 4.494 3.960 0.001 0.000 0.299 217 G C -1.636 173.602 174.900 0.565 0.000 1.298 217 G CA -0.875 44.358 45.100 0.222 0.000 0.952 217 G HN 0.427 nan 8.290 nan 0.000 0.477 218 V N 0.615 120.843 119.914 0.525 0.000 2.572 218 V HA 0.490 4.611 4.120 0.001 0.000 0.291 218 V C 1.238 177.427 176.094 0.160 0.000 1.039 218 V CA 0.366 62.853 62.300 0.310 0.000 1.055 218 V CB 1.003 32.937 31.823 0.185 0.000 0.969 218 V HN 0.904 nan 8.190 nan 0.000 0.482 219 G N 3.377 112.164 108.800 -0.020 0.000 2.389 219 G HA2 0.673 4.634 3.960 0.001 0.000 0.317 219 G HA3 0.673 4.634 3.960 0.001 0.000 0.317 219 G C -0.172 174.574 174.900 -0.256 0.000 1.137 219 G CA 0.015 44.917 45.100 -0.330 0.000 0.870 219 G HN 0.879 nan 8.290 nan 0.000 0.496 220 T N -0.541 113.836 114.554 -0.294 0.000 2.883 220 T HA 0.707 5.058 4.350 0.001 0.000 0.296 220 T C -3.170 171.359 174.700 -0.284 0.000 1.117 220 T CA -1.880 60.080 62.100 -0.232 0.000 1.006 220 T CB 2.294 71.087 68.868 -0.125 0.000 1.191 220 T HN 0.252 nan 8.240 nan 0.000 0.508 221 P HA 0.225 nan 4.420 nan 0.000 0.269 221 P C 0.063 177.237 177.300 -0.210 0.000 1.209 221 P CA -0.531 62.355 63.100 -0.356 0.000 0.776 221 P CB 0.260 31.552 31.700 -0.679 0.000 0.876 222 I N 1.842 122.310 120.570 -0.169 0.000 2.752 222 I HA 0.031 4.202 4.170 0.001 0.000 0.289 222 I C 1.395 177.491 176.117 -0.036 0.000 1.197 222 I CA 1.618 62.859 61.300 -0.099 0.000 1.432 222 I CB -0.418 37.527 38.000 -0.092 0.000 1.359 222 I HN 0.763 nan 8.210 nan 0.000 0.571 223 G N 3.926 112.709 108.800 -0.029 0.000 2.176 223 G HA2 -0.284 3.677 3.960 0.001 0.000 0.253 223 G HA3 -0.284 3.677 3.960 0.001 0.000 0.253 223 G C 0.476 175.376 174.900 0.000 0.000 0.979 223 G CA 0.284 45.381 45.100 -0.005 0.000 0.641 223 G HN 0.807 nan 8.290 nan 0.000 0.530 224 S N 1.604 117.299 115.700 -0.009 0.000 2.549 224 S HA 0.448 4.919 4.470 0.001 0.000 0.286 224 S C 0.196 174.794 174.600 -0.005 0.000 1.314 224 S CA -0.146 58.061 58.200 0.013 0.000 1.062 224 S CB 1.225 64.436 63.200 0.018 0.000 0.865 224 S HN 0.238 nan 8.310 nan 0.000 0.498 225 P HA -0.050 nan 4.420 nan 0.000 0.226 225 P C 0.529 177.711 177.300 -0.196 0.000 1.153 225 P CA 0.941 63.961 63.100 -0.134 0.000 0.777 225 P CB -0.077 31.500 31.700 -0.205 0.000 0.794 226 Y N 0.229 120.501 120.300 -0.047 0.000 2.439 226 Y HA -0.022 4.528 4.550 0.001 0.000 0.292 226 Y C 2.888 178.767 175.900 -0.034 0.000 1.130 226 Y CA 0.678 58.745 58.100 -0.055 0.000 1.254 226 Y CB -0.570 37.818 38.460 -0.121 0.000 1.000 226 Y HN -0.149 nan 8.280 nan 0.000 0.554 227 R N 0.885 121.438 120.500 0.088 0.000 2.073 227 R HA -0.175 4.166 4.340 0.001 0.000 0.234 227 R C 1.115 177.455 176.300 0.067 0.000 1.134 227 R CA 2.077 58.217 56.100 0.066 0.000 0.952 227 R CB -0.454 29.864 30.300 0.029 0.000 0.850 227 R HN 0.283 nan 8.270 nan 0.000 0.433 228 D N 0.498 120.921 120.400 0.037 0.000 2.144 228 D HA -0.090 4.550 4.640 0.001 0.000 0.200 228 D C 1.924 178.252 176.300 0.047 0.000 0.978 228 D CA 1.099 55.120 54.000 0.035 0.000 0.833 228 D CB -0.016 40.790 40.800 0.010 0.000 0.961 228 D HN 0.302 nan 8.370 nan 0.000 0.470 229 K N 0.321 120.746 120.400 0.042 0.000 2.063 229 K HA -0.083 4.238 4.320 0.001 0.000 0.208 229 K C 2.264 178.936 176.600 0.120 0.000 1.048 229 K CA 0.778 57.109 56.287 0.073 0.000 0.928 229 K CB -0.054 32.491 32.500 0.074 0.000 0.713 229 K HN 0.186 nan 8.250 nan 0.000 0.442 230 I N 0.807 121.464 120.570 0.144 0.000 2.315 230 I HA -0.231 3.940 4.170 0.001 0.000 0.248 230 I C 2.254 178.448 176.117 0.129 0.000 1.117 230 I CA 1.075 62.464 61.300 0.150 0.000 1.404 230 I CB -0.388 37.698 38.000 0.143 0.000 1.071 230 I HN 0.170 nan 8.210 nan 0.000 0.419 231 T N 1.277 115.899 114.554 0.113 0.000 2.652 231 T HA -0.183 4.167 4.350 0.001 0.000 0.267 231 T C 1.909 176.662 174.700 0.089 0.000 1.039 231 T CA 1.633 63.795 62.100 0.104 0.000 1.153 231 T CB -0.282 68.637 68.868 0.084 0.000 0.863 231 T HN 0.231 nan 8.240 nan 0.000 0.428 232 I N 1.081 121.696 120.570 0.076 0.000 2.226 232 I HA -0.198 3.972 4.170 0.001 0.000 0.245 232 I C 2.823 178.982 176.117 0.069 0.000 1.100 232 I CA 1.123 62.461 61.300 0.063 0.000 1.374 232 I CB -0.426 37.604 38.000 0.051 0.000 1.057 232 I HN 0.198 nan 8.210 nan 0.000 0.413 233 A N 0.899 123.769 122.820 0.083 0.000 1.902 233 A HA -0.172 4.148 4.320 0.001 0.000 0.217 233 A C 2.297 179.930 177.584 0.080 0.000 1.181 233 A CA 1.493 53.578 52.037 0.080 0.000 0.623 233 A CB -0.808 18.250 19.000 0.097 0.000 0.818 233 A HN 0.372 nan 8.150 nan 0.000 0.443 234 I N -0.365 120.266 120.570 0.102 0.000 2.226 234 I HA -0.266 3.904 4.170 0.001 0.000 0.245 234 I C 2.367 178.547 176.117 0.104 0.000 1.100 234 I CA 1.094 62.467 61.300 0.123 0.000 1.374 234 I CB -0.275 37.831 38.000 0.177 0.000 1.057 234 I HN 0.301 nan 8.210 nan 0.000 0.413 235 L N 0.012 121.287 121.223 0.086 0.000 2.046 235 L HA -0.264 4.077 4.340 0.001 0.000 0.208 235 L C 2.684 179.588 176.870 0.058 0.000 1.077 235 L CA 1.394 56.275 54.840 0.067 0.000 0.747 235 L CB -0.631 41.460 42.059 0.054 0.000 0.896 235 L HN 0.364 nan 8.230 nan 0.000 0.432 236 Q N 0.535 120.367 119.800 0.054 0.000 2.045 236 Q HA -0.247 4.093 4.340 0.001 0.000 0.206 236 Q C 2.363 178.392 176.000 0.048 0.000 0.991 236 Q CA 1.840 57.671 55.803 0.045 0.000 0.851 236 Q CB -0.149 28.614 28.738 0.042 0.000 0.911 236 Q HN 0.505 nan 8.270 nan 0.000 0.418 237 L N 0.415 121.671 121.223 0.055 0.000 2.083 237 L HA -0.224 4.117 4.340 0.001 0.000 0.209 237 L C 2.802 179.716 176.870 0.073 0.000 1.083 237 L CA 1.522 56.396 54.840 0.057 0.000 0.752 237 L CB -0.547 41.545 42.059 0.055 0.000 0.899 237 L HN 0.448 nan 8.230 nan 0.000 0.433 238 Q N 0.565 120.414 119.800 0.082 0.000 2.030 238 Q HA -0.256 4.085 4.340 0.001 0.000 0.204 238 Q C 1.988 178.023 176.000 0.059 0.000 0.986 238 Q CA 1.928 57.781 55.803 0.083 0.000 0.843 238 Q CB -0.002 28.783 28.738 0.078 0.000 0.904 238 Q HN 0.516 nan 8.270 nan 0.000 0.420 239 E N -0.060 120.167 120.200 0.046 0.000 2.208 239 E HA -0.146 4.205 4.350 0.001 0.000 0.193 239 E C 1.535 178.154 176.600 0.031 0.000 0.988 239 E CA 0.806 57.224 56.400 0.032 0.000 0.828 239 E CB 0.150 29.867 29.700 0.027 0.000 0.763 239 E HN 0.465 nan 8.360 nan 0.000 0.478 240 E N -0.518 119.706 120.200 0.039 0.000 2.481 240 E HA 0.011 4.362 4.350 0.001 0.000 0.195 240 E C 1.010 177.639 176.600 0.049 0.000 1.047 240 E CA 0.302 56.725 56.400 0.038 0.000 0.867 240 E CB 0.408 30.130 29.700 0.036 0.000 0.858 240 E HN 0.354 nan 8.360 nan 0.000 0.513 241 G N 2.147 110.984 108.800 0.063 0.000 2.159 241 G HA2 -0.368 3.593 3.960 0.001 0.000 0.256 241 G HA3 -0.368 3.593 3.960 0.001 0.000 0.256 241 G C 1.066 176.041 174.900 0.124 0.000 0.977 241 G CA 0.842 45.999 45.100 0.095 0.000 0.652 241 G HN 0.199 nan 8.290 nan 0.000 0.531 242 K N 0.534 120.989 120.400 0.092 0.000 2.057 242 K HA 0.219 4.539 4.320 0.001 0.000 0.206 242 K C 2.511 179.171 176.600 0.099 0.000 1.050 242 K CA 1.730 58.064 56.287 0.077 0.000 0.935 242 K CB -0.446 32.082 32.500 0.047 0.000 0.715 242 K HN 0.475 nan 8.250 nan 0.000 0.439 243 L N -0.340 120.961 121.223 0.131 0.000 2.093 243 L HA -0.157 4.183 4.340 0.001 0.000 0.208 243 L C 2.426 179.433 176.870 0.230 0.000 1.085 243 L CA 1.610 56.562 54.840 0.188 0.000 0.755 243 L CB -0.641 41.558 42.059 0.233 0.000 0.904 243 L HN 0.371 nan 8.230 nan 0.000 0.435 244 H N 0.162 119.293 119.070 0.102 0.000 2.357 244 H HA -0.137 4.420 4.556 0.001 0.000 0.301 244 H C 2.297 177.679 175.328 0.090 0.000 1.082 244 H CA 1.701 57.794 56.048 0.074 0.000 1.342 244 H CB 0.032 29.819 29.762 0.041 0.000 1.389 244 H HN 0.114 nan 8.280 nan 0.000 0.511 245 M N -0.715 118.898 119.600 0.023 0.000 2.117 245 M HA -0.178 4.302 4.480 0.001 0.000 0.262 245 M C 2.362 178.676 176.300 0.025 0.000 1.065 245 M CA 1.861 57.145 55.300 -0.027 0.000 1.114 245 M CB -0.148 32.474 32.600 0.037 0.000 1.361 245 M HN 0.350 nan 8.290 nan 0.000 0.408 246 M N -0.464 119.203 119.600 0.112 0.000 2.117 246 M HA -0.228 4.253 4.480 0.001 0.000 0.262 246 M C 2.212 178.812 176.300 0.499 0.000 1.065 246 M CA 1.638 57.085 55.300 0.244 0.000 1.114 246 M CB -0.366 32.271 32.600 0.061 0.000 1.361 246 M HN 0.143 nan 8.290 nan 0.000 0.408 247 K N 0.407 121.038 120.400 0.385 0.000 2.026 247 K HA -0.244 4.076 4.320 0.001 0.000 0.208 247 K C 1.887 178.631 176.600 0.240 0.000 1.048 247 K CA 1.848 58.270 56.287 0.226 0.000 0.929 247 K CB -0.035 32.340 32.500 -0.209 0.000 0.713 247 K HN 0.110 nan 8.250 nan 0.000 0.439 248 E N 1.345 121.551 120.200 0.009 0.000 2.118 248 E HA -0.235 4.116 4.350 0.001 0.000 0.195 248 E C 1.836 178.496 176.600 0.101 0.000 0.992 248 E CA 1.704 58.108 56.400 0.006 0.000 0.804 248 E CB -0.066 29.537 29.700 -0.162 0.000 0.741 248 E HN 0.294 nan 8.360 nan 0.000 0.458 249 K N -0.787 119.650 120.400 0.062 0.000 2.026 249 K HA -0.168 4.153 4.320 0.001 0.000 0.208 249 K C 1.727 178.226 176.600 -0.168 0.000 1.048 249 K CA 1.756 57.967 56.287 -0.126 0.000 0.929 249 K CB -0.384 31.959 32.500 -0.262 0.000 0.713 249 K HN 0.265 nan 8.250 nan 0.000 0.439 250 W N -0.850 120.641 121.300 0.318 0.000 2.737 250 W HA 0.066 4.727 4.660 0.001 0.000 0.262 250 W C 1.939 178.627 176.519 0.282 0.000 1.282 250 W CA -0.426 57.089 57.345 0.283 0.000 1.386 250 W CB -0.004 29.630 29.460 0.290 0.000 1.099 250 W HN 0.175 nan 8.180 nan 0.000 0.621 251 W N 0.202 121.672 121.300 0.283 0.000 2.588 251 W HA 0.104 4.765 4.660 0.001 0.000 0.277 251 W C 0.940 177.524 176.519 0.107 0.000 1.221 251 W CA -0.075 57.424 57.345 0.256 0.000 1.355 251 W CB -0.351 29.219 29.460 0.183 0.000 1.083 251 W HN -0.446 nan 8.180 nan 0.000 0.581 252 R N 1.530 122.191 120.500 0.269 0.000 2.502 252 R HA 0.118 4.459 4.340 0.001 0.000 0.292 252 R C 0.383 176.707 176.300 0.039 0.000 0.998 252 R CA 0.694 56.867 56.100 0.122 0.000 1.056 252 R CB 0.193 30.536 30.300 0.071 0.000 0.939 252 R HN -0.019 nan 8.270 nan 0.000 0.411 253 G N 1.760 110.561 108.800 0.000 0.000 2.671 253 G HA2 0.067 4.028 3.960 0.001 0.000 0.275 253 G HA3 0.067 4.028 3.960 0.001 0.000 0.275 253 G C -0.030 174.854 174.900 -0.026 0.000 1.368 253 G CA -0.613 44.459 45.100 -0.047 0.000 1.044 253 G HN 0.678 nan 8.290 nan 0.000 0.543 254 N N 0.243 118.923 118.700 -0.032 0.000 2.461 254 N HA 0.186 4.927 4.740 0.001 0.000 0.188 254 N C 1.042 176.543 175.510 -0.014 0.000 1.134 254 N CA 0.991 54.028 53.050 -0.021 0.000 0.878 254 N CB 0.298 38.772 38.487 -0.022 0.000 0.972 254 N HN 1.081 nan 8.380 nan 0.000 0.456 255 G N -0.176 108.616 108.800 -0.013 0.000 2.675 255 G HA2 -0.163 3.798 3.960 0.001 0.000 0.686 255 G HA3 -0.163 3.798 3.960 0.001 0.000 0.686 255 G C -1.020 173.875 174.900 -0.008 0.000 1.215 255 G CA -0.884 44.213 45.100 -0.006 0.000 0.777 255 G HN 0.235 nan 8.290 nan 0.000 0.638 256 c N 2.713 121.311 118.600 -0.003 0.000 2.408 256 c HA 0.763 5.333 4.570 0.001 0.000 0.321 256 c C -0.465 173.624 174.090 -0.001 0.000 1.245 256 c CA -0.851 55.475 56.329 -0.004 0.000 1.523 256 c CB 0.580 43.088 42.510 -0.002 0.000 2.178 256 c HN 1.016 nan 8.230 nan 0.000 0.488 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 257 P CB 0.000 31.698 31.700 -0.003 0.000 0.726