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 3p6y_1_A DATA FIRST_RESID 34 DATA SEQUENCE ERTINLYPLT NYTFGTKEPL YEKDSSVAAR FQRMREEFDK IGMRRTVEGV DATA SEQUENCE LIVHEHRLPH VLLLQLGTTF FKLPGGELNP GEDEVEGLKR LMTEILGRQD DATA SEQUENCE GVLQDWVIDD CIGNWWRPNF EPPQYPYIPA HITKPKEHKK LFLVQLQEKA DATA SEQUENCE LFAVPKNYKL VAAPLFELYD NAPGYGPIIS SLPQLLSRFN FIYNL 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 34 E HA 0.000 nan 4.350 nan 0.000 0.291 34 E C 0.000 176.602 176.600 0.004 0.000 1.382 34 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 34 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 35 R N 1.105 121.611 120.500 0.010 0.000 2.409 35 R HA 0.418 4.743 4.340 -0.024 0.000 0.313 35 R C -1.349 174.999 176.300 0.080 0.000 0.953 35 R CA 0.008 56.157 56.100 0.083 0.000 0.849 35 R CB 1.363 31.775 30.300 0.186 0.000 1.171 35 R HN -0.174 nan 8.270 nan 0.000 0.458 36 T N 5.658 120.245 114.554 0.055 0.000 2.743 36 T HA 0.449 4.784 4.350 -0.024 0.000 0.293 36 T C -0.188 174.530 174.700 0.029 0.000 0.945 36 T CA -0.306 61.810 62.100 0.027 0.000 1.030 36 T CB 0.376 69.256 68.868 0.021 0.000 0.912 36 T HN 0.273 nan 8.240 nan 0.000 0.483 37 I N 3.723 124.304 120.570 0.019 0.000 2.465 37 I HA 0.339 4.494 4.170 -0.024 0.000 0.291 37 I C 0.095 176.246 176.117 0.056 0.000 1.014 37 I CA -1.008 60.319 61.300 0.046 0.000 1.093 37 I CB 1.651 39.686 38.000 0.059 0.000 1.267 37 I HN 0.494 nan 8.210 nan 0.000 0.431 38 N N 6.883 125.572 118.700 -0.017 0.000 2.419 38 N HA 0.477 5.203 4.740 -0.024 0.000 0.264 38 N C -0.733 174.587 175.510 -0.317 0.000 1.031 38 N CA -0.258 52.680 53.050 -0.186 0.000 0.951 38 N CB 1.766 40.157 38.487 -0.159 0.000 1.101 38 N HN 0.436 nan 8.380 nan 0.000 0.488 39 L N 2.727 123.691 121.223 -0.432 0.000 2.334 39 L HA 0.540 4.865 4.340 -0.024 0.000 0.273 39 L C -0.811 175.851 176.870 -0.346 0.000 1.013 39 L CA -0.873 53.790 54.840 -0.296 0.000 0.816 39 L CB 0.937 42.861 42.059 -0.225 0.000 1.278 39 L HN 0.382 nan 8.230 nan 0.000 0.431 40 Y N 0.300 120.734 120.300 0.223 0.000 2.605 40 Y HA 0.482 5.020 4.550 -0.020 0.000 0.343 40 Y C -2.330 173.411 175.900 -0.264 0.000 1.036 40 Y CA -2.716 55.439 58.100 0.092 0.000 1.065 40 Y CB 1.243 39.742 38.460 0.066 0.000 1.288 40 Y HN 0.364 nan 8.280 nan 0.000 0.481 41 P HA -0.015 nan 4.420 nan 0.000 0.269 41 P C 0.652 177.925 177.300 -0.045 0.000 1.209 41 P CA -0.124 62.746 63.100 -0.383 0.000 0.776 41 P CB 0.800 32.397 31.700 -0.172 0.000 0.876 42 L N 3.340 124.535 121.223 -0.047 0.000 2.127 42 L HA -0.153 4.172 4.340 -0.024 0.000 0.211 42 L C 1.799 178.802 176.870 0.221 0.000 1.089 42 L CA 2.489 57.429 54.840 0.167 0.000 0.757 42 L CB -1.626 40.437 42.059 0.007 0.000 0.899 42 L HN 0.429 nan 8.230 nan 0.000 0.434 43 T N -4.061 110.521 114.554 0.046 0.000 3.072 43 T HA -0.054 4.281 4.350 -0.024 0.000 0.266 43 T C 1.595 176.236 174.700 -0.098 0.000 1.127 43 T CA 0.982 63.085 62.100 0.005 0.000 1.107 43 T CB -0.684 68.171 68.868 -0.022 0.000 0.910 43 T HN 0.286 nan 8.240 nan 0.000 0.513 44 N N 0.688 119.259 118.700 -0.215 0.000 2.512 44 N HA 0.079 4.805 4.740 -0.024 0.000 0.183 44 N C -0.818 174.264 175.510 -0.713 0.000 1.073 44 N CA 0.478 53.222 53.050 -0.510 0.000 0.911 44 N CB -0.199 37.856 38.487 -0.720 0.000 0.964 44 N HN 0.593 nan 8.380 nan 0.000 0.447 45 Y N -0.715 119.459 120.300 -0.210 0.000 2.341 45 Y HA 0.397 4.932 4.550 -0.025 0.000 0.338 45 Y C 0.173 175.697 175.900 -0.626 0.000 0.965 45 Y CA -1.029 56.806 58.100 -0.442 0.000 1.108 45 Y CB 1.314 39.544 38.460 -0.383 0.000 1.180 45 Y HN -0.295 nan 8.280 nan 0.000 0.458 46 T N 4.363 118.616 114.554 -0.501 0.000 2.799 46 T HA 0.519 4.855 4.350 -0.024 0.000 0.286 46 T C -0.899 173.502 174.700 -0.498 0.000 0.973 46 T CA -0.526 61.348 62.100 -0.378 0.000 1.035 46 T CB 0.139 68.877 68.868 -0.215 0.000 0.932 46 T HN 0.246 nan 8.240 nan 0.000 0.469 47 F N 1.490 121.506 119.950 0.109 0.000 2.449 47 F HA 0.650 5.161 4.527 -0.025 0.000 0.342 47 F C 0.860 176.716 175.800 0.093 0.000 1.127 47 F CA -0.775 57.316 58.000 0.150 0.000 0.975 47 F CB 1.550 40.648 39.000 0.163 0.000 1.146 47 F HN 0.746 nan 8.300 nan 0.000 0.444 48 G N 0.669 109.609 108.800 0.232 0.000 2.971 48 G HA2 0.718 4.664 3.960 -0.024 0.000 0.235 48 G HA3 0.718 4.664 3.960 -0.024 0.000 0.235 48 G C -0.905 174.082 174.900 0.146 0.000 1.351 48 G CA -0.710 44.477 45.100 0.146 0.000 1.039 48 G HN 0.577 nan 8.290 nan 0.000 0.563 49 T N -2.111 112.504 114.554 0.100 0.000 2.916 49 T HA 0.753 5.088 4.350 -0.024 0.000 0.292 49 T C -0.549 174.194 174.700 0.071 0.000 1.055 49 T CA -0.821 61.331 62.100 0.087 0.000 1.009 49 T CB 2.348 71.258 68.868 0.070 0.000 1.118 49 T HN 0.919 nan 8.240 nan 0.000 0.497 50 K N -0.285 120.155 120.400 0.067 0.000 2.466 50 K HA 0.579 4.884 4.320 -0.024 0.000 0.277 50 K C -1.075 175.555 176.600 0.050 0.000 1.039 50 K CA -1.132 55.188 56.287 0.055 0.000 0.904 50 K CB 1.109 33.643 32.500 0.057 0.000 1.506 50 K HN 0.381 nan 8.250 nan 0.000 0.441 51 E N 1.504 121.732 120.200 0.047 0.000 2.413 51 E HA 0.123 4.458 4.350 -0.024 0.000 0.263 51 E C -2.181 174.444 176.600 0.042 0.000 1.015 51 E CA -1.506 54.922 56.400 0.047 0.000 0.916 51 E CB -0.002 29.729 29.700 0.052 0.000 0.947 51 E HN 0.361 nan 8.360 nan 0.000 0.440 52 P HA -0.010 nan 4.420 nan 0.000 0.266 52 P C -0.491 176.800 177.300 -0.016 0.000 1.195 52 P CA 0.317 63.379 63.100 -0.064 0.000 0.768 52 P CB 0.272 31.869 31.700 -0.172 0.000 0.838 53 L N 4.458 125.667 121.223 -0.023 0.000 2.384 53 L HA 0.439 4.764 4.340 -0.024 0.000 0.261 53 L C -0.398 176.506 176.870 0.057 0.000 1.024 53 L CA -1.042 53.836 54.840 0.063 0.000 0.899 53 L CB -0.945 41.161 42.059 0.079 0.000 1.243 53 L HN 0.308 nan 8.230 nan 0.000 0.449 54 Y N 0.828 121.170 120.300 0.069 0.000 2.497 54 Y HA 0.432 4.968 4.550 -0.024 0.000 0.334 54 Y C 1.373 177.295 175.900 0.036 0.000 1.199 54 Y CA 1.122 59.240 58.100 0.030 0.000 1.425 54 Y CB 0.676 39.134 38.460 -0.003 0.000 1.291 54 Y HN 0.843 nan 8.280 nan 0.000 0.562 55 E N 1.826 122.126 120.200 0.167 0.000 2.418 55 E HA 0.274 4.610 4.350 -0.024 0.000 0.261 55 E C 1.271 177.916 176.600 0.075 0.000 1.070 55 E CA 0.108 56.567 56.400 0.098 0.000 0.931 55 E CB 0.013 29.742 29.700 0.048 0.000 0.954 55 E HN 0.763 nan 8.360 nan 0.000 0.439 56 K N 0.948 121.372 120.400 0.041 0.000 2.211 56 K HA -0.039 4.267 4.320 -0.024 0.000 0.204 56 K C 0.307 176.906 176.600 -0.001 0.000 1.047 56 K CA 2.022 58.322 56.287 0.021 0.000 0.935 56 K CB -0.568 31.939 32.500 0.010 0.000 0.728 56 K HN 0.874 nan 8.250 nan 0.000 0.452 57 D N -3.513 116.877 120.400 -0.017 0.000 2.619 57 D HA 0.580 5.206 4.640 -0.024 0.000 0.241 57 D C 0.820 177.094 176.300 -0.044 0.000 1.087 57 D CA -0.041 53.937 54.000 -0.037 0.000 0.851 57 D CB 1.524 42.290 40.800 -0.057 0.000 1.474 57 D HN 0.073 nan 8.370 nan 0.000 0.478 58 S N 0.807 116.479 115.700 -0.047 0.000 2.388 58 S HA 0.131 4.587 4.470 -0.024 0.000 0.223 58 S C 1.142 175.700 174.600 -0.070 0.000 1.034 58 S CA 0.957 59.127 58.200 -0.050 0.000 0.963 58 S CB -0.342 62.827 63.200 -0.052 0.000 0.827 58 S HN 0.576 nan 8.310 nan 0.000 0.481 59 S N -0.470 115.190 115.700 -0.067 0.000 2.745 59 S HA 0.585 5.040 4.470 -0.024 0.000 0.292 59 S C 1.018 175.567 174.600 -0.085 0.000 1.127 59 S CA -0.047 58.112 58.200 -0.068 0.000 1.007 59 S CB 1.075 64.251 63.200 -0.039 0.000 1.165 59 S HN 0.105 nan 8.310 nan 0.000 0.544 60 V N 0.810 120.690 119.914 -0.056 0.000 2.535 60 V HA 0.051 4.157 4.120 -0.024 0.000 0.246 60 V C 2.890 179.039 176.094 0.091 0.000 1.045 60 V CA 1.764 64.053 62.300 -0.017 0.000 1.058 60 V CB -1.568 30.279 31.823 0.041 0.000 0.689 60 V HN 0.965 nan 8.190 nan 0.000 0.461 61 A N 0.250 123.118 122.820 0.080 0.000 1.969 61 A HA -0.022 4.283 4.320 -0.024 0.000 0.218 61 A C 2.370 179.991 177.584 0.063 0.000 1.169 61 A CA 1.801 53.900 52.037 0.103 0.000 0.635 61 A CB -0.589 18.441 19.000 0.050 0.000 0.810 61 A HN 0.533 nan 8.150 nan 0.000 0.445 62 A N 0.622 123.445 122.820 0.005 0.000 1.969 62 A HA -0.120 4.186 4.320 -0.024 0.000 0.218 62 A C 2.202 179.759 177.584 -0.045 0.000 1.169 62 A CA 1.546 53.570 52.037 -0.021 0.000 0.635 62 A CB -0.428 18.551 19.000 -0.036 0.000 0.810 62 A HN 0.713 nan 8.150 nan 0.000 0.445 63 R N -2.287 118.153 120.500 -0.099 0.000 2.161 63 R HA 0.076 4.401 4.340 -0.024 0.000 0.213 63 R C 1.266 177.432 176.300 -0.223 0.000 1.055 63 R CA 1.289 57.272 56.100 -0.195 0.000 0.996 63 R CB -0.489 29.625 30.300 -0.310 0.000 0.901 63 R HN 0.308 nan 8.270 nan 0.000 0.456 64 F N 1.116 121.056 119.950 -0.017 0.000 2.615 64 F HA 0.120 4.632 4.527 -0.025 0.000 0.297 64 F C 2.401 178.140 175.800 -0.101 0.000 1.124 64 F CA 0.627 58.618 58.000 -0.014 0.000 1.451 64 F CB -0.092 38.917 39.000 0.015 0.000 1.103 64 F HN 0.097 nan 8.300 nan 0.000 0.569 65 Q N 0.547 120.382 119.800 0.059 0.000 2.096 65 Q HA -0.088 4.237 4.340 -0.024 0.000 0.197 65 Q C 2.380 178.340 176.000 -0.067 0.000 0.964 65 Q CA 1.353 57.135 55.803 -0.034 0.000 0.838 65 Q CB -0.202 28.526 28.738 -0.018 0.000 0.906 65 Q HN 0.263 nan 8.270 nan 0.000 0.444 66 R N -0.664 119.813 120.500 -0.038 0.000 2.096 66 R HA -0.105 4.220 4.340 -0.024 0.000 0.235 66 R C 2.226 178.521 176.300 -0.009 0.000 1.127 66 R CA 1.531 57.616 56.100 -0.026 0.000 0.968 66 R CB -0.211 30.076 30.300 -0.022 0.000 0.861 66 R HN 0.373 nan 8.270 nan 0.000 0.440 67 M N -0.085 119.514 119.600 -0.002 0.000 2.117 67 M HA -0.205 4.261 4.480 -0.024 0.000 0.262 67 M C 2.370 178.648 176.300 -0.036 0.000 1.065 67 M CA 1.676 57.030 55.300 0.089 0.000 1.114 67 M CB -0.074 32.662 32.600 0.226 0.000 1.361 67 M HN 0.094 nan 8.290 nan 0.000 0.408 68 R N 0.205 120.424 120.500 -0.468 0.000 2.096 68 R HA -0.158 4.167 4.340 -0.024 0.000 0.235 68 R C 2.184 178.369 176.300 -0.191 0.000 1.127 68 R CA 2.080 57.685 56.100 -0.824 0.000 0.968 68 R CB -0.304 29.506 30.300 -0.817 0.000 0.861 68 R HN 0.539 nan 8.270 nan 0.000 0.440 69 E N 0.787 120.933 120.200 -0.090 0.000 2.072 69 E HA -0.165 4.171 4.350 -0.024 0.000 0.190 69 E C 1.704 178.337 176.600 0.055 0.000 0.982 69 E CA 1.361 57.758 56.400 -0.005 0.000 0.803 69 E CB -0.428 29.264 29.700 -0.014 0.000 0.755 69 E HN 0.642 nan 8.360 nan 0.000 0.453 70 E N -1.238 119.012 120.200 0.083 0.000 2.152 70 E HA 0.010 4.346 4.350 -0.024 0.000 0.192 70 E C 1.844 178.547 176.600 0.171 0.000 0.983 70 E CA 0.762 57.228 56.400 0.110 0.000 0.818 70 E CB -0.192 29.574 29.700 0.110 0.000 0.758 70 E HN 0.570 nan 8.360 nan 0.000 0.467 71 F N 2.231 122.252 119.950 0.119 0.000 2.171 71 F HA -0.190 4.323 4.527 -0.025 0.000 0.300 71 F C 1.488 177.375 175.800 0.144 0.000 1.090 71 F CA 1.452 59.569 58.000 0.195 0.000 1.293 71 F CB 0.099 39.345 39.000 0.411 0.000 1.013 71 F HN -0.094 nan 8.300 nan 0.000 0.486 72 D N 0.011 120.497 120.400 0.144 0.000 2.269 72 D HA -0.101 4.524 4.640 -0.024 0.000 0.208 72 D C 1.950 178.227 176.300 -0.039 0.000 0.963 72 D CA 1.136 55.155 54.000 0.032 0.000 0.864 72 D CB -0.105 40.754 40.800 0.098 0.000 0.936 72 D HN 0.408 nan 8.370 nan 0.000 0.505 73 K N -0.657 119.731 120.400 -0.020 0.000 2.287 73 K HA 0.270 4.575 4.320 -0.024 0.000 0.199 73 K C 1.645 178.223 176.600 -0.037 0.000 1.061 73 K CA 0.284 56.560 56.287 -0.019 0.000 0.976 73 K CB 1.069 33.573 32.500 0.007 0.000 0.898 73 K HN 0.057 nan 8.250 nan 0.000 0.492 74 I N -0.291 120.257 120.570 -0.037 0.000 4.323 74 I HA 0.139 4.295 4.170 -0.024 0.000 0.328 74 I C 0.849 176.924 176.117 -0.069 0.000 1.310 74 I CA 0.134 61.418 61.300 -0.027 0.000 1.186 74 I CB 1.133 39.145 38.000 0.020 0.000 1.130 74 I HN 0.303 nan 8.210 nan 0.000 0.411 75 G N 1.776 110.462 108.800 -0.189 0.000 2.484 75 G HA2 -0.299 3.647 3.960 -0.024 0.000 0.225 75 G HA3 -0.299 3.647 3.960 -0.024 0.000 0.225 75 G C -0.002 174.904 174.900 0.011 0.000 1.250 75 G CA -0.149 44.724 45.100 -0.379 0.000 0.926 75 G HN 0.140 nan 8.290 nan 0.000 0.581 76 M N 1.381 121.087 119.600 0.177 0.000 2.251 76 M HA 0.305 4.770 4.480 -0.024 0.000 0.343 76 M C 0.947 177.411 176.300 0.275 0.000 1.245 76 M CA 0.003 55.530 55.300 0.378 0.000 1.061 76 M CB 0.301 33.091 32.600 0.317 0.000 1.723 76 M HN 0.642 nan 8.290 nan 0.000 0.449 77 R N 4.820 125.492 120.500 0.288 0.000 2.389 77 R HA 0.262 4.587 4.340 -0.024 0.000 0.295 77 R C -0.978 175.416 176.300 0.157 0.000 1.075 77 R CA -0.169 56.048 56.100 0.195 0.000 1.005 77 R CB 0.657 31.065 30.300 0.180 0.000 0.987 77 R HN 0.736 nan 8.270 nan 0.000 0.452 78 R N 2.927 123.494 120.500 0.111 0.000 2.288 78 R HA 0.249 4.574 4.340 -0.024 0.000 0.326 78 R C -0.884 175.422 176.300 0.010 0.000 0.959 78 R CA -0.471 55.671 56.100 0.071 0.000 0.834 78 R CB 2.074 32.432 30.300 0.096 0.000 1.157 78 R HN 0.537 nan 8.270 nan 0.000 0.470 79 T N 2.561 117.084 114.554 -0.053 0.000 2.823 79 T HA 0.436 4.772 4.350 -0.024 0.000 0.279 79 T C -0.277 174.365 174.700 -0.097 0.000 0.998 79 T CA -0.694 61.368 62.100 -0.063 0.000 0.994 79 T CB 1.710 70.542 68.868 -0.060 0.000 0.960 79 T HN 0.376 nan 8.240 nan 0.000 0.448 80 V N 0.677 120.565 119.914 -0.044 0.000 2.656 80 V HA 0.798 4.904 4.120 -0.024 0.000 0.307 80 V C -0.800 175.287 176.094 -0.012 0.000 1.051 80 V CA -0.951 61.358 62.300 0.015 0.000 0.893 80 V CB 1.952 33.843 31.823 0.113 0.000 0.999 80 V HN 0.889 nan 8.190 nan 0.000 0.426 81 E N 2.031 122.234 120.200 0.005 0.000 2.343 81 E HA 0.727 5.063 4.350 -0.024 0.000 0.270 81 E C -0.470 176.124 176.600 -0.010 0.000 0.895 81 E CA -0.790 55.580 56.400 -0.049 0.000 0.767 81 E CB 2.633 32.275 29.700 -0.096 0.000 1.248 81 E HN 1.105 nan 8.360 nan 0.000 0.440 82 G N 0.450 109.199 108.800 -0.085 0.000 2.415 82 G HA2 0.485 4.430 3.960 -0.024 0.000 0.327 82 G HA3 0.485 4.430 3.960 -0.024 0.000 0.327 82 G C -0.872 173.967 174.900 -0.102 0.000 1.182 82 G CA -0.448 44.605 45.100 -0.079 0.000 0.924 82 G HN 0.252 nan 8.290 nan 0.000 0.470 83 V N 3.236 123.117 119.914 -0.055 0.000 2.318 83 V HA 0.254 4.360 4.120 -0.024 0.000 0.271 83 V C -0.439 175.613 176.094 -0.070 0.000 1.030 83 V CA -0.614 61.645 62.300 -0.067 0.000 0.844 83 V CB 0.747 32.553 31.823 -0.029 0.000 1.015 83 V HN 0.485 nan 8.190 nan 0.000 0.460 84 L N 6.874 128.033 121.223 -0.106 0.000 2.265 84 L HA 0.517 4.843 4.340 -0.024 0.000 0.288 84 L C -0.087 176.718 176.870 -0.109 0.000 1.058 84 L CA 0.334 55.117 54.840 -0.095 0.000 0.809 84 L CB 0.945 42.919 42.059 -0.142 0.000 1.179 84 L HN 0.444 nan 8.230 nan 0.000 0.429 85 I N 4.473 124.983 120.570 -0.100 0.000 2.378 85 I HA 0.581 4.737 4.170 -0.024 0.000 0.291 85 I C 0.157 176.204 176.117 -0.117 0.000 0.992 85 I CA -0.854 60.361 61.300 -0.141 0.000 1.154 85 I CB 1.668 39.521 38.000 -0.244 0.000 1.315 85 I HN 0.409 nan 8.210 nan 0.000 0.448 86 V N 2.477 122.346 119.914 -0.076 0.000 3.229 86 V HA 0.733 4.838 4.120 -0.024 0.000 0.310 86 V C -0.979 175.152 176.094 0.062 0.000 1.206 86 V CA -0.526 61.768 62.300 -0.009 0.000 1.051 86 V CB 1.873 33.691 31.823 -0.009 0.000 1.183 86 V HN 0.926 nan 8.190 nan 0.000 0.466 87 H N -1.405 117.706 119.070 0.068 0.000 2.851 87 H HA 0.878 5.421 4.556 -0.022 0.000 0.372 87 H C -1.070 174.255 175.328 -0.005 0.000 1.158 87 H CA -0.546 55.584 56.048 0.138 0.000 1.159 87 H CB 2.015 31.952 29.762 0.292 0.000 1.757 87 H HN 0.960 nan 8.280 nan 0.000 0.546 88 E N 1.547 121.803 120.200 0.094 0.000 2.321 88 E HA 0.200 4.536 4.350 -0.024 0.000 0.281 88 E C -0.885 175.699 176.600 -0.026 0.000 0.910 88 E CA -0.909 55.353 56.400 -0.230 0.000 0.770 88 E CB 0.703 29.997 29.700 -0.677 0.000 1.225 88 E HN 0.915 nan 8.360 nan 0.000 0.417 89 H N 3.518 122.694 119.070 0.177 0.000 2.770 89 H HA -0.167 4.375 4.556 -0.025 0.000 0.309 89 H C -0.167 175.196 175.328 0.058 0.000 1.206 89 H CA 1.076 57.195 56.048 0.119 0.000 1.147 89 H CB -1.382 28.457 29.762 0.128 0.000 1.422 89 H HN 0.809 nan 8.280 nan 0.000 0.420 90 R N -2.241 118.285 120.500 0.044 0.000 3.516 90 R HA -0.195 4.130 4.340 -0.024 0.000 0.271 90 R C -0.385 175.720 176.300 -0.325 0.000 1.098 90 R CA 1.014 56.908 56.100 -0.344 0.000 0.732 90 R CB -1.147 28.945 30.300 -0.346 0.000 1.152 90 R HN 0.295 nan 8.270 nan 0.000 0.455 91 L N -0.455 120.811 121.223 0.071 0.000 2.464 91 L HA 0.534 4.859 4.340 -0.024 0.000 0.266 91 L C -2.518 174.580 176.870 0.380 0.000 0.965 91 L CA -2.013 52.952 54.840 0.209 0.000 0.833 91 L CB 2.138 44.328 42.059 0.218 0.000 1.296 91 L HN -0.258 nan 8.230 nan 0.000 0.405 92 P HA 0.271 nan 4.420 nan 0.000 0.271 92 P C -1.530 175.782 177.300 0.021 0.000 1.216 92 P CA 0.113 63.275 63.100 0.104 0.000 0.771 92 P CB 0.432 32.035 31.700 -0.161 0.000 0.864 93 H N 0.017 119.046 119.070 -0.069 0.000 2.569 93 H HA 0.521 5.062 4.556 -0.025 0.000 0.357 93 H C -0.603 174.636 175.328 -0.148 0.000 1.153 93 H CA -0.767 55.215 56.048 -0.109 0.000 1.193 93 H CB 1.324 31.038 29.762 -0.080 0.000 1.602 93 H HN 0.018 nan 8.280 nan 0.000 0.523 94 V N 4.234 124.091 119.914 -0.095 0.000 2.384 94 V HA 0.185 4.290 4.120 -0.024 0.000 0.287 94 V C -0.115 175.892 176.094 -0.146 0.000 1.020 94 V CA -0.775 61.443 62.300 -0.137 0.000 0.850 94 V CB 1.221 32.933 31.823 -0.185 0.000 0.987 94 V HN 0.548 nan 8.190 nan 0.000 0.436 95 L N 6.682 127.820 121.223 -0.142 0.000 2.369 95 L HA 0.410 4.735 4.340 -0.024 0.000 0.279 95 L C -0.437 176.338 176.870 -0.159 0.000 1.108 95 L CA 0.227 54.971 54.840 -0.161 0.000 0.852 95 L CB 0.158 42.103 42.059 -0.189 0.000 1.169 95 L HN 0.446 nan 8.230 nan 0.000 0.452 96 L N 4.466 125.612 121.223 -0.129 0.000 2.323 96 L HA 0.608 4.934 4.340 -0.024 0.000 0.265 96 L C -0.460 176.421 176.870 0.019 0.000 1.012 96 L CA -0.706 54.098 54.840 -0.061 0.000 0.820 96 L CB 2.257 44.288 42.059 -0.046 0.000 1.334 96 L HN 0.423 nan 8.230 nan 0.000 0.427 97 L N 1.511 122.772 121.223 0.064 0.000 2.317 97 L HA 0.521 4.847 4.340 -0.024 0.000 0.281 97 L C -0.400 176.591 176.870 0.201 0.000 1.024 97 L CA -0.279 54.639 54.840 0.130 0.000 0.810 97 L CB 1.778 43.893 42.059 0.093 0.000 1.240 97 L HN 0.577 nan 8.230 nan 0.000 0.427 98 Q N 1.668 121.554 119.800 0.143 0.000 2.312 98 Q HA 0.406 4.731 4.340 -0.024 0.000 0.263 98 Q C -0.398 175.537 176.000 -0.109 0.000 0.995 98 Q CA -0.507 55.240 55.803 -0.092 0.000 0.853 98 Q CB 2.145 30.785 28.738 -0.165 0.000 1.300 98 Q HN 0.615 nan 8.270 nan 0.000 0.448 99 L N 2.030 123.152 121.223 -0.168 0.000 2.435 99 L HA 0.401 4.726 4.340 -0.024 0.000 0.195 99 L C 1.050 177.812 176.870 -0.180 0.000 1.072 99 L CA 0.959 55.672 54.840 -0.211 0.000 0.833 99 L CB 0.146 42.100 42.059 -0.175 0.000 1.081 99 L HN 0.771 nan 8.230 nan 0.000 0.485 100 G N -1.808 106.895 108.800 -0.162 0.000 3.182 100 G HA2 0.224 4.170 3.960 -0.024 0.000 0.167 100 G HA3 0.224 4.170 3.960 -0.024 0.000 0.167 100 G C 0.306 175.096 174.900 -0.183 0.000 1.537 100 G CA 0.593 45.604 45.100 -0.149 0.000 1.046 100 G HN 0.097 nan 8.290 nan 0.000 0.580 101 T N -0.406 114.049 114.554 -0.166 0.000 3.132 101 T HA 0.240 4.576 4.350 -0.024 0.000 0.274 101 T C 1.416 175.987 174.700 -0.214 0.000 1.011 101 T CA 0.746 62.745 62.100 -0.168 0.000 0.899 101 T CB 0.328 69.147 68.868 -0.082 0.000 1.089 101 T HN 0.586 nan 8.240 nan 0.000 0.543 102 T N -1.763 112.635 114.554 -0.260 0.000 3.048 102 T HA 0.379 4.715 4.350 -0.024 0.000 0.254 102 T C -0.048 174.514 174.700 -0.229 0.000 0.942 102 T CA -0.325 61.665 62.100 -0.184 0.000 0.931 102 T CB -0.053 68.775 68.868 -0.067 0.000 1.220 102 T HN 0.155 nan 8.240 nan 0.000 0.503 103 F N 2.241 121.912 119.950 -0.464 0.000 2.404 103 F HA 0.700 5.213 4.527 -0.023 0.000 0.354 103 F C -1.499 173.981 175.800 -0.534 0.000 1.122 103 F CA -2.379 55.404 58.000 -0.362 0.000 1.080 103 F CB 0.759 39.630 39.000 -0.215 0.000 1.131 103 F HN -0.008 nan 8.300 nan 0.000 0.471 104 F N 4.879 124.442 119.950 -0.645 0.000 2.522 104 F HA 0.601 5.115 4.527 -0.023 0.000 0.324 104 F C -0.410 175.001 175.800 -0.649 0.000 1.077 104 F CA -0.809 56.930 58.000 -0.435 0.000 0.944 104 F CB 2.050 40.958 39.000 -0.154 0.000 1.175 104 F HN 0.411 nan 8.300 nan 0.000 0.468 105 K N 1.286 121.600 120.400 -0.144 0.000 2.522 105 K HA 0.773 5.079 4.320 -0.024 0.000 0.275 105 K C -1.983 174.568 176.600 -0.082 0.000 1.006 105 K CA -0.965 55.228 56.287 -0.156 0.000 0.890 105 K CB 1.863 34.305 32.500 -0.098 0.000 1.475 105 K HN 0.586 nan 8.250 nan 0.000 0.441 106 L N 1.659 122.814 121.223 -0.114 0.000 2.399 106 L HA 0.451 4.776 4.340 -0.024 0.000 0.266 106 L C -2.024 174.759 176.870 -0.146 0.000 1.114 106 L CA -2.199 52.562 54.840 -0.132 0.000 0.804 106 L CB 0.934 42.909 42.059 -0.141 0.000 1.146 106 L HN 0.597 nan 8.230 nan 0.000 0.451 107 P HA 0.239 nan 4.420 nan 0.000 0.271 107 P C -0.157 177.017 177.300 -0.209 0.000 1.220 107 P CA 0.256 63.216 63.100 -0.235 0.000 0.768 107 P CB 1.194 32.712 31.700 -0.304 0.000 0.848 108 G N 0.871 109.563 108.800 -0.180 0.000 2.452 108 G HA2 0.556 4.501 3.960 -0.024 0.000 0.224 108 G HA3 0.556 4.501 3.960 -0.024 0.000 0.224 108 G C -0.605 174.234 174.900 -0.101 0.000 1.208 108 G CA 0.459 45.474 45.100 -0.142 0.000 0.946 108 G HN 0.814 nan 8.290 nan 0.000 0.481 109 G N -1.220 107.537 108.800 -0.072 0.000 2.320 109 G HA2 0.413 4.358 3.960 -0.024 0.000 0.274 109 G HA3 0.413 4.358 3.960 -0.024 0.000 0.274 109 G C -1.219 173.662 174.900 -0.032 0.000 1.324 109 G CA -0.068 45.006 45.100 -0.045 0.000 0.957 109 G HN 0.783 nan 8.290 nan 0.000 0.481 110 E N 0.012 120.203 120.200 -0.016 0.000 2.338 110 E HA 0.448 4.784 4.350 -0.024 0.000 0.272 110 E C 0.047 176.647 176.600 -0.000 0.000 1.029 110 E CA -0.186 56.214 56.400 -0.000 0.000 0.872 110 E CB 1.182 30.890 29.700 0.013 0.000 1.015 110 E HN 0.381 nan 8.360 nan 0.000 0.417 111 L N 3.252 124.481 121.223 0.010 0.000 2.349 111 L HA 0.188 4.513 4.340 -0.024 0.000 0.275 111 L C 0.238 177.122 176.870 0.023 0.000 1.115 111 L CA -0.311 54.537 54.840 0.013 0.000 0.820 111 L CB 0.521 42.593 42.059 0.023 0.000 1.135 111 L HN 0.484 nan 8.230 nan 0.000 0.445 112 N N 3.536 122.247 118.700 0.018 0.000 2.513 112 N HA 0.152 4.877 4.740 -0.024 0.000 0.268 112 N C -2.446 173.081 175.510 0.028 0.000 1.180 112 N CA -1.230 51.834 53.050 0.022 0.000 0.948 112 N CB 0.268 38.764 38.487 0.016 0.000 1.083 112 N HN 0.364 nan 8.380 nan 0.000 0.455 113 P HA -0.030 nan 4.420 nan 0.000 0.261 113 P C 0.910 178.228 177.300 0.030 0.000 1.173 113 P CA 0.893 64.013 63.100 0.034 0.000 0.760 113 P CB 0.430 32.147 31.700 0.030 0.000 0.783 114 G N 1.834 110.655 108.800 0.035 0.000 2.253 114 G HA2 -0.280 3.666 3.960 -0.024 0.000 0.251 114 G HA3 -0.280 3.666 3.960 -0.024 0.000 0.251 114 G C 0.261 175.179 174.900 0.030 0.000 0.998 114 G CA -0.062 45.057 45.100 0.032 0.000 0.621 114 G HN 0.620 nan 8.290 nan 0.000 0.524 115 E N 1.319 121.536 120.200 0.028 0.000 2.344 115 E HA 0.376 4.711 4.350 -0.024 0.000 0.270 115 E C 0.251 176.866 176.600 0.024 0.000 1.021 115 E CA -0.207 56.206 56.400 0.021 0.000 0.887 115 E CB 0.313 30.021 29.700 0.014 0.000 0.997 115 E HN 0.307 nan 8.360 nan 0.000 0.429 116 D N 3.489 123.899 120.400 0.016 0.000 2.472 116 D HA -0.084 4.541 4.640 -0.024 0.000 0.237 116 D C 0.721 177.021 176.300 -0.000 0.000 1.141 116 D CA 0.560 54.569 54.000 0.015 0.000 0.875 116 D CB 0.871 41.674 40.800 0.004 0.000 1.192 116 D HN 0.468 nan 8.370 nan 0.000 0.450 117 E N 1.497 121.708 120.200 0.018 0.000 2.038 117 E HA -0.168 4.167 4.350 -0.024 0.000 0.195 117 E C 1.968 178.476 176.600 -0.153 0.000 1.000 117 E CA 1.272 57.679 56.400 0.012 0.000 0.803 117 E CB -0.008 29.783 29.700 0.152 0.000 0.750 117 E HN 0.368 nan 8.360 nan 0.000 0.448 118 V N 0.991 120.764 119.914 -0.235 0.000 2.379 118 V HA -0.198 3.908 4.120 -0.024 0.000 0.245 118 V C 2.237 178.206 176.094 -0.209 0.000 1.044 118 V CA 1.811 63.889 62.300 -0.371 0.000 1.036 118 V CB -0.392 31.249 31.823 -0.304 0.000 0.664 118 V HN 0.172 nan 8.190 nan 0.000 0.453 119 E N 0.909 121.041 120.200 -0.114 0.000 2.110 119 E HA -0.141 4.194 4.350 -0.024 0.000 0.193 119 E C 2.207 178.768 176.600 -0.065 0.000 0.988 119 E CA 1.472 57.833 56.400 -0.064 0.000 0.804 119 E CB -0.607 29.074 29.700 -0.031 0.000 0.745 119 E HN 0.522 nan 8.360 nan 0.000 0.458 120 G N 0.040 108.797 108.800 -0.073 0.000 2.448 120 G HA2 -0.179 3.766 3.960 -0.024 0.000 0.218 120 G HA3 -0.179 3.766 3.960 -0.024 0.000 0.218 120 G C 1.410 176.251 174.900 -0.098 0.000 1.135 120 G CA 0.600 45.662 45.100 -0.063 0.000 0.784 120 G HN 0.290 nan 8.290 nan 0.000 0.543 121 L N 0.577 121.709 121.223 -0.151 0.000 2.056 121 L HA 0.181 4.507 4.340 -0.024 0.000 0.207 121 L C 2.591 179.310 176.870 -0.252 0.000 1.078 121 L CA 1.715 56.433 54.840 -0.204 0.000 0.749 121 L CB -0.494 41.403 42.059 -0.270 0.000 0.901 121 L HN 0.084 nan 8.230 nan 0.000 0.433 122 K N -0.794 119.491 120.400 -0.191 0.000 2.147 122 K HA -0.212 4.093 4.320 -0.024 0.000 0.205 122 K C 2.255 178.817 176.600 -0.064 0.000 1.049 122 K CA 1.463 57.674 56.287 -0.128 0.000 0.936 122 K CB -0.183 32.345 32.500 0.046 0.000 0.722 122 K HN 0.312 nan 8.250 nan 0.000 0.446 123 R N 1.204 121.672 120.500 -0.053 0.000 2.070 123 R HA -0.117 4.208 4.340 -0.024 0.000 0.233 123 R C 2.200 178.466 176.300 -0.055 0.000 1.137 123 R CA 1.277 57.364 56.100 -0.022 0.000 0.945 123 R CB -0.284 30.004 30.300 -0.020 0.000 0.845 123 R HN 0.092 nan 8.270 nan 0.000 0.430 124 L N 0.355 121.513 121.223 -0.108 0.000 2.083 124 L HA -0.193 4.133 4.340 -0.024 0.000 0.209 124 L C 2.729 179.480 176.870 -0.200 0.000 1.083 124 L CA 0.950 55.712 54.840 -0.130 0.000 0.752 124 L CB -0.319 41.661 42.059 -0.132 0.000 0.899 124 L HN 0.293 nan 8.230 nan 0.000 0.433 125 M N -0.599 118.790 119.600 -0.351 0.000 2.065 125 M HA -0.199 4.267 4.480 -0.024 0.000 0.259 125 M C 2.378 178.547 176.300 -0.217 0.000 1.069 125 M CA 2.130 57.066 55.300 -0.607 0.000 1.110 125 M CB -1.451 30.268 32.600 -1.468 0.000 1.328 125 M HN 0.255 nan 8.290 nan 0.000 0.405 126 T N -0.543 114.049 114.554 0.064 0.000 2.867 126 T HA -0.130 4.206 4.350 -0.024 0.000 0.268 126 T C 1.778 176.561 174.700 0.138 0.000 1.057 126 T CA 1.130 63.422 62.100 0.320 0.000 1.136 126 T CB -0.155 68.911 68.868 0.329 0.000 0.874 126 T HN 0.446 nan 8.240 nan 0.000 0.466 127 E N 0.420 120.643 120.200 0.038 0.000 2.077 127 E HA -0.119 4.217 4.350 -0.024 0.000 0.193 127 E C 1.873 178.463 176.600 -0.016 0.000 0.989 127 E CA 0.926 57.332 56.400 0.010 0.000 0.800 127 E CB 0.056 29.746 29.700 -0.018 0.000 0.746 127 E HN 0.351 nan 8.360 nan 0.000 0.452 128 I N 0.080 120.608 120.570 -0.069 0.000 2.429 128 I HA -0.118 4.038 4.170 -0.024 0.000 0.247 128 I C 2.113 178.192 176.117 -0.063 0.000 1.099 128 I CA 0.942 62.158 61.300 -0.141 0.000 1.422 128 I CB -0.532 37.313 38.000 -0.258 0.000 1.112 128 I HN 0.150 nan 8.210 nan 0.000 0.430 129 L N 0.133 121.379 121.223 0.038 0.000 2.858 129 L HA 0.330 4.655 4.340 -0.024 0.000 0.251 129 L C 1.052 178.150 176.870 0.381 0.000 1.149 129 L CA -0.317 54.636 54.840 0.188 0.000 0.955 129 L CB 0.356 42.495 42.059 0.133 0.000 1.289 129 L HN 0.105 nan 8.230 nan 0.000 0.542 130 G N 1.545 110.532 108.800 0.310 0.000 2.398 130 G HA2 0.172 4.118 3.960 -0.024 0.000 0.246 130 G HA3 0.172 4.118 3.960 -0.024 0.000 0.246 130 G C 0.230 175.230 174.900 0.166 0.000 1.289 130 G CA -0.368 44.897 45.100 0.274 0.000 0.869 130 G HN 0.307 nan 8.290 nan 0.000 0.543 131 R N 2.258 122.819 120.500 0.102 0.000 2.594 131 R HA 0.182 4.508 4.340 -0.024 0.000 0.272 131 R C -0.087 176.229 176.300 0.027 0.000 1.074 131 R CA -0.540 55.583 56.100 0.040 0.000 1.105 131 R CB 0.915 31.191 30.300 -0.040 0.000 1.008 131 R HN 0.391 nan 8.270 nan 0.000 0.472 132 Q N 1.101 120.913 119.800 0.021 0.000 2.360 132 Q HA -0.042 4.283 4.340 -0.024 0.000 0.202 132 Q C 0.301 176.299 176.000 -0.003 0.000 0.915 132 Q CA 0.377 56.189 55.803 0.015 0.000 0.943 132 Q CB 0.156 28.907 28.738 0.022 0.000 1.064 132 Q HN 0.707 nan 8.270 nan 0.000 0.511 133 D N 0.547 120.935 120.400 -0.020 0.000 2.149 133 D HA -0.131 4.495 4.640 -0.024 0.000 0.198 133 D C 1.413 177.694 176.300 -0.032 0.000 0.990 133 D CA 2.059 56.038 54.000 -0.034 0.000 0.839 133 D CB 0.127 40.891 40.800 -0.060 0.000 0.948 133 D HN 0.464 nan 8.370 nan 0.000 0.460 134 G N -1.401 107.381 108.800 -0.030 0.000 2.284 134 G HA2 -0.267 3.679 3.960 -0.024 0.000 0.216 134 G HA3 -0.267 3.679 3.960 -0.024 0.000 0.216 134 G C 0.350 175.225 174.900 -0.043 0.000 1.009 134 G CA 0.190 45.272 45.100 -0.029 0.000 0.625 134 G HN 0.330 nan 8.290 nan 0.000 0.501 135 V N 2.385 122.263 119.914 -0.059 0.000 2.673 135 V HA 0.509 4.615 4.120 -0.024 0.000 0.303 135 V C 1.654 177.694 176.094 -0.090 0.000 1.046 135 V CA 0.479 62.732 62.300 -0.077 0.000 1.126 135 V CB 0.782 32.547 31.823 -0.097 0.000 0.934 135 V HN 1.317 nan 8.190 nan 0.000 0.487 136 L N 5.229 126.398 121.223 -0.090 0.000 2.462 136 L HA 0.442 4.768 4.340 -0.024 0.000 0.272 136 L C 0.391 177.168 176.870 -0.154 0.000 1.166 136 L CA 0.091 54.871 54.840 -0.100 0.000 0.880 136 L CB -0.418 41.593 42.059 -0.080 0.000 1.142 136 L HN 0.962 nan 8.230 nan 0.000 0.473 137 Q N 2.424 122.107 119.800 -0.196 0.000 2.674 137 Q HA 0.497 4.823 4.340 -0.024 0.000 0.249 137 Q C -0.079 175.660 176.000 -0.435 0.000 1.011 137 Q CA 0.251 55.850 55.803 -0.339 0.000 0.734 137 Q CB 0.625 29.122 28.738 -0.402 0.000 1.201 137 Q HN 0.959 nan 8.270 nan 0.000 0.498 138 D N 2.721 122.938 120.400 -0.304 0.000 2.312 138 D HA 0.172 4.798 4.640 -0.024 0.000 0.252 138 D C -1.052 175.117 176.300 -0.217 0.000 1.150 138 D CA -0.295 53.586 54.000 -0.199 0.000 0.870 138 D CB 0.406 41.156 40.800 -0.084 0.000 1.153 138 D HN 0.499 nan 8.370 nan 0.000 0.457 139 W N 1.355 122.662 121.300 0.011 0.000 2.287 139 W HA 0.430 5.074 4.660 -0.026 0.000 0.313 139 W C -0.055 176.463 176.519 -0.001 0.000 1.267 139 W CA -0.839 56.514 57.345 0.013 0.000 1.201 139 W CB 1.472 30.931 29.460 -0.003 0.000 1.196 139 W HN 0.325 nan 8.180 nan 0.000 0.536 140 V N 5.722 125.789 119.914 0.255 0.000 2.259 140 V HA 0.376 4.482 4.120 -0.024 0.000 0.267 140 V C 0.602 176.773 176.094 0.129 0.000 1.051 140 V CA -0.688 61.700 62.300 0.147 0.000 0.830 140 V CB -0.638 31.248 31.823 0.106 0.000 1.080 140 V HN 0.431 nan 8.190 nan 0.000 0.467 141 I N 1.968 122.583 120.570 0.075 0.000 2.321 141 I HA 0.634 4.790 4.170 -0.024 0.000 0.291 141 I C 0.543 176.668 176.117 0.013 0.000 0.998 141 I CA -0.130 61.177 61.300 0.011 0.000 1.227 141 I CB 1.259 39.181 38.000 -0.131 0.000 1.368 141 I HN 0.699 nan 8.210 nan 0.000 0.466 142 D N 1.639 122.086 120.400 0.077 0.000 2.409 142 D HA 0.116 4.742 4.640 -0.024 0.000 0.301 142 D C -0.657 175.757 176.300 0.191 0.000 1.095 142 D CA 0.543 54.605 54.000 0.104 0.000 0.929 142 D CB 1.163 42.015 40.800 0.086 0.000 1.623 142 D HN 0.760 nan 8.370 nan 0.000 0.506 143 D N 0.725 121.267 120.400 0.236 0.000 2.391 143 D HA 0.212 4.838 4.640 -0.024 0.000 0.245 143 D C -0.500 175.985 176.300 0.309 0.000 1.069 143 D CA -0.398 53.766 54.000 0.273 0.000 0.831 143 D CB 2.316 43.291 40.800 0.291 0.000 1.204 143 D HN -0.035 nan 8.370 nan 0.000 0.503 144 C N 3.646 123.071 119.300 0.207 0.000 2.632 144 C HA 0.346 4.792 4.460 -0.024 0.000 0.415 144 C C 1.576 176.558 174.990 -0.014 0.000 1.332 144 C CA -0.309 58.638 59.018 -0.118 0.000 1.874 144 C CB -1.368 26.263 27.740 -0.182 0.000 2.596 144 C HN 0.802 nan 8.230 nan 0.000 0.590 145 I N 3.729 124.265 120.570 -0.057 0.000 4.187 145 I HA 0.539 4.695 4.170 -0.024 0.000 0.326 145 I C 0.753 176.887 176.117 0.027 0.000 1.302 145 I CA 0.377 61.713 61.300 0.060 0.000 1.196 145 I CB -0.042 38.061 38.000 0.173 0.000 1.095 145 I HN 0.726 nan 8.210 nan 0.000 0.411 146 G N 0.718 109.494 108.800 -0.041 0.000 2.559 146 G HA2 0.423 4.368 3.960 -0.024 0.000 0.291 146 G HA3 0.423 4.368 3.960 -0.024 0.000 0.291 146 G C -2.168 172.683 174.900 -0.082 0.000 1.424 146 G CA -0.678 44.423 45.100 0.002 0.000 0.786 146 G HN 0.071 nan 8.290 nan 0.000 0.485 147 N N -0.490 118.125 118.700 -0.142 0.000 2.310 147 N HA 0.425 5.151 4.740 -0.024 0.000 0.292 147 N C -1.890 173.303 175.510 -0.529 0.000 1.049 147 N CA -0.309 52.538 53.050 -0.339 0.000 0.849 147 N CB 2.511 40.746 38.487 -0.420 0.000 1.532 147 N HN 0.468 nan 8.380 nan 0.000 0.479 148 W N 1.666 122.647 121.300 -0.531 0.000 2.683 148 W HA 0.511 5.155 4.660 -0.026 0.000 0.329 148 W C -0.507 175.825 176.519 -0.311 0.000 1.037 148 W CA -0.555 56.612 57.345 -0.296 0.000 1.232 148 W CB 1.349 30.698 29.460 -0.185 0.000 1.390 148 W HN 0.255 nan 8.180 nan 0.000 0.465 149 W N 2.875 124.301 121.300 0.209 0.000 2.627 149 W HA 0.544 5.189 4.660 -0.026 0.000 0.339 149 W C -0.121 176.487 176.519 0.150 0.000 1.058 149 W CA -1.289 56.158 57.345 0.170 0.000 1.223 149 W CB 2.097 31.608 29.460 0.087 0.000 1.389 149 W HN 0.058 nan 8.180 nan 0.000 0.541 150 R N 3.367 124.068 120.500 0.334 0.000 2.358 150 R HA 0.246 4.572 4.340 -0.024 0.000 0.309 150 R C -1.812 174.556 176.300 0.113 0.000 1.026 150 R CA -1.515 54.703 56.100 0.197 0.000 0.909 150 R CB 1.663 32.052 30.300 0.147 0.000 1.153 150 R HN 0.041 nan 8.270 nan 0.000 0.515 151 P HA -0.081 nan 4.420 nan 0.000 0.215 151 P C -0.682 176.521 177.300 -0.161 0.000 1.157 151 P CA 1.184 64.280 63.100 -0.008 0.000 0.863 151 P CB 0.321 32.050 31.700 0.049 0.000 0.787 152 N N -2.217 116.396 118.700 -0.144 0.000 2.619 152 N HA 0.357 5.083 4.740 -0.024 0.000 0.294 152 N C -0.764 174.564 175.510 -0.303 0.000 1.279 152 N CA -0.718 52.160 53.050 -0.288 0.000 0.867 152 N CB 0.283 38.696 38.487 -0.123 0.000 1.329 152 N HN -0.246 nan 8.380 nan 0.000 0.557 153 F N 0.823 120.721 119.950 -0.086 0.000 2.727 153 F HA 0.245 4.758 4.527 -0.024 0.000 0.349 153 F C 0.182 175.732 175.800 -0.416 0.000 1.172 153 F CA 0.142 58.108 58.000 -0.058 0.000 1.355 153 F CB -0.970 38.016 39.000 -0.023 0.000 1.546 153 F HN 0.240 nan 8.300 nan 0.000 0.596 154 E N -0.388 119.660 120.200 -0.254 0.000 2.433 154 E HA 0.278 4.613 4.350 -0.024 0.000 0.273 154 E C -1.884 174.628 176.600 -0.147 0.000 0.950 154 E CA -2.059 54.029 56.400 -0.520 0.000 0.796 154 E CB 1.694 31.256 29.700 -0.229 0.000 1.330 154 E HN -0.149 nan 8.360 nan 0.000 0.455 155 P HA -0.084 nan 4.420 nan 0.000 0.215 155 P C -2.144 175.193 177.300 0.062 0.000 1.157 155 P CA 1.123 64.333 63.100 0.183 0.000 0.874 155 P CB -0.979 30.790 31.700 0.115 0.000 0.790 156 P HA -0.001 nan 4.420 nan 0.000 0.261 156 P C -0.405 176.718 177.300 -0.294 0.000 1.183 156 P CA 1.082 64.073 63.100 -0.182 0.000 0.761 156 P CB 0.045 31.687 31.700 -0.096 0.000 0.785 157 Q N 2.243 121.796 119.800 -0.411 0.000 2.377 157 Q HA 0.545 4.870 4.340 -0.024 0.000 0.271 157 Q C -1.028 174.772 176.000 -0.332 0.000 1.077 157 Q CA -0.664 55.010 55.803 -0.215 0.000 0.820 157 Q CB 2.010 30.779 28.738 0.053 0.000 1.347 157 Q HN 0.410 nan 8.270 nan 0.000 0.444 158 Y N 0.009 120.444 120.300 0.225 0.000 2.545 158 Y HA 0.350 4.884 4.550 -0.025 0.000 0.348 158 Y C -1.963 173.579 175.900 -0.598 0.000 1.002 158 Y CA -2.473 55.496 58.100 -0.218 0.000 1.039 158 Y CB 1.449 39.563 38.460 -0.578 0.000 1.271 158 Y HN 0.475 nan 8.280 nan 0.000 0.467 159 P HA 0.081 nan 4.420 nan 0.000 0.249 159 P C -1.504 175.676 177.300 -0.200 0.000 1.544 159 P CA 0.452 62.928 63.100 -1.041 0.000 0.932 159 P CB -0.382 30.628 31.700 -1.150 0.000 1.524 160 Y N -2.935 117.450 120.300 0.142 0.000 2.677 160 Y HA 0.499 5.033 4.550 -0.026 0.000 0.334 160 Y C -0.747 175.099 175.900 -0.089 0.000 1.196 160 Y CA -2.024 56.094 58.100 0.030 0.000 1.059 160 Y CB 0.240 38.651 38.460 -0.082 0.000 1.315 160 Y HN -0.344 nan 8.280 nan 0.000 0.455 161 I N 3.440 123.846 120.570 -0.274 0.000 2.337 161 I HA 0.350 4.506 4.170 -0.024 0.000 0.291 161 I C -2.291 173.767 176.117 -0.098 0.000 1.046 161 I CA -1.777 59.320 61.300 -0.338 0.000 1.324 161 I CB 0.874 38.470 38.000 -0.674 0.000 1.409 161 I HN 0.375 nan 8.210 nan 0.000 0.494 162 P HA 0.035 nan 4.420 nan 0.000 0.266 162 P C 0.657 177.868 177.300 -0.148 0.000 1.195 162 P CA -0.104 62.959 63.100 -0.060 0.000 0.768 162 P CB 0.911 32.534 31.700 -0.129 0.000 0.838 163 A N 3.132 125.915 122.820 -0.063 0.000 1.997 163 A HA -0.239 4.066 4.320 -0.024 0.000 0.221 163 A C 1.622 179.188 177.584 -0.029 0.000 1.172 163 A CA 1.885 53.891 52.037 -0.052 0.000 0.645 163 A CB -1.342 17.644 19.000 -0.023 0.000 0.813 163 A HN 0.806 nan 8.150 nan 0.000 0.454 164 H N -2.158 116.871 119.070 -0.069 0.000 2.526 164 H HA 0.351 4.893 4.556 -0.024 0.000 0.274 164 H C -0.222 175.076 175.328 -0.051 0.000 0.999 164 H CA -0.373 55.642 56.048 -0.055 0.000 1.157 164 H CB -0.313 29.421 29.762 -0.048 0.000 1.407 164 H HN 0.271 nan 8.280 nan 0.000 0.568 165 I N 2.728 123.037 120.570 -0.435 0.000 2.377 165 I HA 0.089 4.244 4.170 -0.024 0.000 0.293 165 I C 1.144 177.148 176.117 -0.188 0.000 0.987 165 I CA -0.228 60.872 61.300 -0.334 0.000 1.185 165 I CB 1.832 39.606 38.000 -0.376 0.000 1.341 165 I HN 0.175 nan 8.210 nan 0.000 0.455 166 T N 2.003 116.490 114.554 -0.111 0.000 2.955 166 T HA 0.240 4.575 4.350 -0.024 0.000 0.251 166 T C 0.537 175.217 174.700 -0.032 0.000 1.002 166 T CA -0.043 62.013 62.100 -0.073 0.000 0.970 166 T CB 0.278 69.124 68.868 -0.037 0.000 1.091 166 T HN 0.370 nan 8.240 nan 0.000 0.495 167 K N 2.673 123.076 120.400 0.005 0.000 2.621 167 K HA 0.544 4.850 4.320 -0.024 0.000 0.233 167 K C -3.127 173.519 176.600 0.078 0.000 0.972 167 K CA -1.683 54.660 56.287 0.093 0.000 0.988 167 K CB 1.991 34.612 32.500 0.202 0.000 1.187 167 K HN 0.146 nan 8.250 nan 0.000 0.471 168 P HA 0.151 nan 4.420 nan 0.000 0.274 168 P C 0.127 177.491 177.300 0.106 0.000 1.237 168 P CA -0.618 62.525 63.100 0.071 0.000 0.793 168 P CB 0.908 32.731 31.700 0.205 0.000 0.977 169 K N 0.223 120.580 120.400 -0.073 0.000 2.211 169 K HA 0.053 4.359 4.320 -0.024 0.000 0.201 169 K C 0.556 177.251 176.600 0.159 0.000 1.052 169 K CA 1.030 57.222 56.287 -0.158 0.000 0.973 169 K CB 0.379 32.520 32.500 -0.599 0.000 0.766 169 K HN 0.562 nan 8.250 nan 0.000 0.466 170 E N 0.371 120.679 120.200 0.180 0.000 2.308 170 E HA 0.120 4.455 4.350 -0.024 0.000 0.275 170 E C -1.588 175.151 176.600 0.232 0.000 0.890 170 E CA -0.419 56.103 56.400 0.202 0.000 0.754 170 E CB 1.588 31.377 29.700 0.149 0.000 1.207 170 E HN 0.148 nan 8.360 nan 0.000 0.426 171 H N 4.932 124.034 119.070 0.053 0.000 2.685 171 H HA 0.312 4.853 4.556 -0.025 0.000 0.307 171 H C -1.248 173.973 175.328 -0.179 0.000 1.017 171 H CA -0.720 55.222 56.048 -0.176 0.000 1.237 171 H CB 1.151 30.848 29.762 -0.107 0.000 1.409 171 H HN 0.309 nan 8.280 nan 0.000 0.488 172 K N 5.300 125.450 120.400 -0.417 0.000 2.211 172 K HA 0.212 4.518 4.320 -0.024 0.000 0.275 172 K C -0.931 175.364 176.600 -0.507 0.000 1.024 172 K CA -0.686 55.384 56.287 -0.362 0.000 0.887 172 K CB 0.915 33.326 32.500 -0.149 0.000 1.084 172 K HN 0.506 nan 8.250 nan 0.000 0.463 173 K N 4.413 124.532 120.400 -0.468 0.000 2.244 173 K HA 0.347 4.652 4.320 -0.024 0.000 0.260 173 K C -1.395 175.015 176.600 -0.317 0.000 0.951 173 K CA -0.764 55.261 56.287 -0.437 0.000 0.826 173 K CB 0.850 33.101 32.500 -0.415 0.000 1.108 173 K HN 0.350 nan 8.250 nan 0.000 0.433 174 L N 5.052 126.060 121.223 -0.358 0.000 2.296 174 L HA 0.505 4.830 4.340 -0.024 0.000 0.286 174 L C -1.127 175.502 176.870 -0.401 0.000 1.023 174 L CA -0.049 54.647 54.840 -0.239 0.000 0.812 174 L CB 0.902 42.908 42.059 -0.088 0.000 1.223 174 L HN 0.532 nan 8.230 nan 0.000 0.421 175 F N 2.916 122.851 119.950 -0.025 0.000 2.546 175 F HA 0.541 5.053 4.527 -0.026 0.000 0.320 175 F C -0.057 175.734 175.800 -0.016 0.000 1.076 175 F CA -0.738 57.258 58.000 -0.007 0.000 0.928 175 F CB 1.770 40.753 39.000 -0.028 0.000 1.189 175 F HN 0.207 nan 8.300 nan 0.000 0.465 176 L N 3.153 124.493 121.223 0.195 0.000 2.326 176 L HA 0.635 4.960 4.340 -0.024 0.000 0.278 176 L C -1.106 175.802 176.870 0.062 0.000 1.092 176 L CA -0.488 54.390 54.840 0.064 0.000 0.810 176 L CB 0.869 42.886 42.059 -0.070 0.000 1.153 176 L HN 0.382 nan 8.230 nan 0.000 0.439 177 V N 4.490 124.423 119.914 0.030 0.000 2.357 177 V HA 0.411 4.517 4.120 -0.024 0.000 0.284 177 V C 0.405 176.548 176.094 0.083 0.000 1.018 177 V CA -0.414 61.926 62.300 0.067 0.000 0.841 177 V CB 1.159 33.014 31.823 0.054 0.000 0.991 177 V HN 0.859 nan 8.190 nan 0.000 0.437 178 Q N 5.399 125.259 119.800 0.101 0.000 2.295 178 Q HA 0.639 4.965 4.340 -0.024 0.000 0.259 178 Q C -0.591 175.517 176.000 0.180 0.000 0.976 178 Q CA -0.137 55.734 55.803 0.112 0.000 0.923 178 Q CB 0.726 29.518 28.738 0.090 0.000 1.185 178 Q HN 0.780 nan 8.270 nan 0.000 0.410 179 L N 1.948 123.300 121.223 0.216 0.000 2.399 179 L HA 0.340 4.666 4.340 -0.024 0.000 0.265 179 L C 0.753 177.788 176.870 0.275 0.000 1.089 179 L CA -1.177 53.827 54.840 0.274 0.000 0.802 179 L CB 1.411 43.655 42.059 0.309 0.000 1.180 179 L HN 0.774 nan 8.230 nan 0.000 0.454 180 Q N 0.998 120.895 119.800 0.162 0.000 2.471 180 Q HA -0.016 4.310 4.340 -0.024 0.000 0.223 180 Q C 0.666 176.555 176.000 -0.185 0.000 1.045 180 Q CA -0.134 55.668 55.803 -0.002 0.000 0.956 180 Q CB 0.736 29.412 28.738 -0.103 0.000 1.249 180 Q HN 0.608 nan 8.270 nan 0.000 0.549 181 E N 0.367 120.210 120.200 -0.596 0.000 2.110 181 E HA -0.139 4.196 4.350 -0.024 0.000 0.193 181 E C -0.349 175.752 176.600 -0.830 0.000 0.988 181 E CA 1.158 56.810 56.400 -1.247 0.000 0.804 181 E CB 0.425 29.541 29.700 -0.972 0.000 0.745 181 E HN 0.305 nan 8.360 nan 0.000 0.458 182 K N -0.905 119.156 120.400 -0.564 0.000 2.426 182 K HA 0.666 4.972 4.320 -0.024 0.000 0.251 182 K C -1.486 174.870 176.600 -0.408 0.000 0.941 182 K CA -0.536 55.405 56.287 -0.578 0.000 0.808 182 K CB 2.355 34.591 32.500 -0.441 0.000 1.265 182 K HN 0.052 nan 8.250 nan 0.000 0.432 183 A N 1.639 124.204 122.820 -0.425 0.000 2.612 183 A HA 0.658 4.963 4.320 -0.024 0.000 0.293 183 A C -2.232 174.943 177.584 -0.681 0.000 1.075 183 A CA -0.663 51.075 52.037 -0.497 0.000 0.680 183 A CB 1.423 20.103 19.000 -0.534 0.000 1.279 183 A HN 0.485 nan 8.150 nan 0.000 0.411 184 L N 1.130 121.915 121.223 -0.730 0.000 2.356 184 L HA 0.905 5.231 4.340 -0.024 0.000 0.277 184 L C -1.752 174.738 176.870 -0.633 0.000 0.996 184 L CA -0.575 53.908 54.840 -0.595 0.000 0.822 184 L CB 0.669 42.537 42.059 -0.318 0.000 1.256 184 L HN 0.536 nan 8.230 nan 0.000 0.413 185 F N 3.325 123.232 119.950 -0.072 0.000 2.523 185 F HA 0.856 5.368 4.527 -0.025 0.000 0.329 185 F C 0.336 176.190 175.800 0.090 0.000 1.061 185 F CA -0.638 57.397 58.000 0.058 0.000 0.967 185 F CB 1.861 40.973 39.000 0.187 0.000 1.218 185 F HN 0.595 nan 8.300 nan 0.000 0.480 186 A N 1.358 124.362 122.820 0.307 0.000 2.311 186 A HA 0.722 5.027 4.320 -0.024 0.000 0.306 186 A C -1.388 176.301 177.584 0.174 0.000 1.189 186 A CA -0.660 51.494 52.037 0.196 0.000 0.791 186 A CB 0.631 19.707 19.000 0.126 0.000 1.172 186 A HN 0.514 nan 8.150 nan 0.000 0.481 187 V N 4.385 124.395 119.914 0.160 0.000 2.407 187 V HA 0.315 4.421 4.120 -0.024 0.000 0.278 187 V C -2.220 173.927 176.094 0.089 0.000 1.037 187 V CA -1.726 60.637 62.300 0.104 0.000 0.900 187 V CB 1.243 33.133 31.823 0.113 0.000 0.983 187 V HN 0.742 nan 8.190 nan 0.000 0.459 188 P HA 0.133 nan 4.420 nan 0.000 0.267 188 P C 0.523 177.895 177.300 0.120 0.000 1.200 188 P CA -0.048 63.114 63.100 0.104 0.000 0.772 188 P CB 0.655 32.449 31.700 0.157 0.000 0.855 189 K N 2.072 122.503 120.400 0.052 0.000 2.148 189 K HA -0.135 4.171 4.320 -0.024 0.000 0.204 189 K C 1.503 178.084 176.600 -0.032 0.000 1.050 189 K CA 1.370 57.669 56.287 0.019 0.000 0.942 189 K CB -0.350 32.155 32.500 0.009 0.000 0.724 189 K HN 0.550 nan 8.250 nan 0.000 0.446 190 N N 0.201 118.830 118.700 -0.118 0.000 2.520 190 N HA -0.158 4.567 4.740 -0.024 0.000 0.185 190 N C -0.112 175.194 175.510 -0.340 0.000 1.068 190 N CA 0.945 53.824 53.050 -0.285 0.000 0.911 190 N CB -0.189 37.962 38.487 -0.561 0.000 0.961 190 N HN 0.156 nan 8.380 nan 0.000 0.446 191 Y N -0.179 120.062 120.300 -0.099 0.000 2.528 191 Y HA 0.564 5.100 4.550 -0.024 0.000 0.335 191 Y C 0.251 176.121 175.900 -0.050 0.000 1.093 191 Y CA -0.936 57.122 58.100 -0.070 0.000 1.134 191 Y CB 1.591 40.015 38.460 -0.060 0.000 1.253 191 Y HN -0.263 nan 8.280 nan 0.000 0.478 192 K N 1.467 121.945 120.400 0.129 0.000 2.464 192 K HA 0.523 4.828 4.320 -0.024 0.000 0.253 192 K C -1.886 174.738 176.600 0.040 0.000 0.933 192 K CA -0.590 55.733 56.287 0.060 0.000 0.801 192 K CB 2.113 34.626 32.500 0.022 0.000 1.271 192 K HN 0.567 nan 8.250 nan 0.000 0.430 193 L N 4.116 125.312 121.223 -0.045 0.000 2.265 193 L HA 0.560 4.886 4.340 -0.024 0.000 0.289 193 L C -0.820 175.948 176.870 -0.170 0.000 1.033 193 L CA -0.821 53.934 54.840 -0.141 0.000 0.814 193 L CB 0.934 42.813 42.059 -0.300 0.000 1.203 193 L HN 0.490 nan 8.230 nan 0.000 0.423 194 V N 2.590 122.454 119.914 -0.082 0.000 2.547 194 V HA 0.851 4.956 4.120 -0.024 0.000 0.299 194 V C 0.216 176.235 176.094 -0.125 0.000 1.040 194 V CA -0.451 61.808 62.300 -0.069 0.000 0.913 194 V CB 1.434 33.282 31.823 0.041 0.000 0.992 194 V HN 0.862 nan 8.190 nan 0.000 0.449 195 A N 3.727 126.487 122.820 -0.100 0.000 2.736 195 A HA 0.828 5.134 4.320 -0.024 0.000 0.335 195 A C 0.497 178.111 177.584 0.051 0.000 1.446 195 A CA -0.000 52.011 52.037 -0.042 0.000 1.028 195 A CB -0.356 18.615 19.000 -0.049 0.000 1.154 195 A HN 1.892 nan 8.150 nan 0.000 0.507 196 A N 4.905 127.663 122.820 -0.103 0.000 2.309 196 A HA 0.676 4.982 4.320 -0.024 0.000 0.290 196 A C -2.354 174.984 177.584 -0.410 0.000 1.206 196 A CA -1.535 50.347 52.037 -0.257 0.000 0.850 196 A CB -0.028 18.703 19.000 -0.448 0.000 1.118 196 A HN 0.565 nan 8.150 nan 0.000 0.523 197 P HA 0.111 nan 4.420 nan 0.000 0.272 197 P C 0.827 177.681 177.300 -0.744 0.000 1.223 197 P CA -0.286 62.189 63.100 -1.042 0.000 0.784 197 P CB 0.731 31.722 31.700 -1.181 0.000 0.923 198 L N 1.319 122.261 121.223 -0.469 0.000 2.131 198 L HA -0.187 4.139 4.340 -0.024 0.000 0.210 198 L C 2.493 179.272 176.870 -0.151 0.000 1.092 198 L CA 1.679 56.376 54.840 -0.238 0.000 0.759 198 L CB -1.042 40.978 42.059 -0.065 0.000 0.903 198 L HN 0.379 nan 8.230 nan 0.000 0.435 199 F N 0.453 120.358 119.950 -0.074 0.000 2.234 199 F HA -0.125 4.386 4.527 -0.026 0.000 0.299 199 F C 2.351 178.159 175.800 0.013 0.000 1.087 199 F CA 1.152 59.152 58.000 0.000 0.000 1.340 199 F CB -0.776 38.218 39.000 -0.010 0.000 1.031 199 F HN -0.033 nan 8.300 nan 0.000 0.500 200 E N 1.190 121.050 120.200 -0.567 0.000 2.268 200 E HA -0.082 4.253 4.350 -0.024 0.000 0.195 200 E C 1.788 178.259 176.600 -0.216 0.000 0.995 200 E CA 1.264 57.491 56.400 -0.288 0.000 0.836 200 E CB -0.408 29.028 29.700 -0.441 0.000 0.763 200 E HN 0.620 nan 8.360 nan 0.000 0.491 201 L N -0.753 120.264 121.223 -0.345 0.000 2.168 201 L HA 0.064 4.389 4.340 -0.024 0.000 0.203 201 L C 0.729 177.546 176.870 -0.087 0.000 1.078 201 L CA -0.024 54.589 54.840 -0.379 0.000 0.780 201 L CB -0.381 41.401 42.059 -0.462 0.000 0.939 201 L HN 0.145 nan 8.230 nan 0.000 0.451 202 Y N 2.468 122.714 120.300 -0.089 0.000 2.721 202 Y HA -0.122 4.414 4.550 -0.022 0.000 0.329 202 Y C 0.825 176.743 175.900 0.030 0.000 1.211 202 Y CA 0.424 58.520 58.100 -0.007 0.000 1.512 202 Y CB -0.025 38.456 38.460 0.034 0.000 1.249 202 Y HN 0.216 nan 8.280 nan 0.000 0.549 203 D N 2.813 122.842 120.400 -0.618 0.000 3.079 203 D HA -0.281 4.345 4.640 -0.024 0.000 0.214 203 D C -0.857 175.350 176.300 -0.155 0.000 1.145 203 D CA 1.398 55.109 54.000 -0.481 0.000 0.958 203 D CB -1.455 38.998 40.800 -0.578 0.000 1.117 203 D HN 0.596 nan 8.370 nan 0.000 0.416 204 N N -0.656 118.008 118.700 -0.061 0.000 3.114 204 N HA 0.579 5.305 4.740 -0.024 0.000 0.289 204 N C 0.907 176.466 175.510 0.082 0.000 1.519 204 N CA 0.470 53.549 53.050 0.048 0.000 1.026 204 N CB 0.138 38.714 38.487 0.147 0.000 1.306 204 N HN 0.221 nan 8.380 nan 0.000 0.495 205 A N 1.585 124.420 122.820 0.026 0.000 1.930 205 A HA 0.075 4.380 4.320 -0.024 0.000 0.217 205 A C -0.502 177.098 177.584 0.027 0.000 1.175 205 A CA 0.910 52.963 52.037 0.027 0.000 0.627 205 A CB -0.836 18.170 19.000 0.010 0.000 0.815 205 A HN 0.407 nan 8.150 nan 0.000 0.443 206 P HA -0.019 nan 4.420 nan 0.000 0.226 206 P C 1.343 178.629 177.300 -0.023 0.000 1.153 206 P CA 1.587 64.691 63.100 0.007 0.000 0.777 206 P CB -0.144 31.561 31.700 0.008 0.000 0.794 207 G N -2.932 105.842 108.800 -0.043 0.000 2.719 207 G HA2 -0.068 3.878 3.960 -0.024 0.000 0.211 207 G HA3 -0.068 3.878 3.960 -0.024 0.000 0.211 207 G C 0.561 175.155 174.900 -0.509 0.000 1.140 207 G CA 0.333 45.290 45.100 -0.238 0.000 0.790 207 G HN 0.236 nan 8.290 nan 0.000 0.529 208 Y N -0.554 119.735 120.300 -0.018 0.000 2.666 208 Y HA 0.416 4.953 4.550 -0.022 0.000 0.260 208 Y C 1.270 177.110 175.900 -0.100 0.000 1.089 208 Y CA -0.327 57.735 58.100 -0.063 0.000 1.246 208 Y CB 1.071 39.430 38.460 -0.168 0.000 1.353 208 Y HN 0.387 nan 8.280 nan 0.000 0.558 209 G N 1.695 110.516 108.800 0.036 0.000 2.756 209 G HA2 -0.185 3.760 3.960 -0.024 0.000 0.678 209 G HA3 -0.185 3.760 3.960 -0.024 0.000 0.678 209 G C -2.189 172.669 174.900 -0.070 0.000 1.349 209 G CA -0.411 44.672 45.100 -0.027 0.000 0.847 209 G HN -0.019 nan 8.290 nan 0.000 0.548 210 P HA 0.128 nan 4.420 nan 0.000 0.231 210 P C 1.835 178.935 177.300 -0.333 0.000 1.168 210 P CA 0.863 63.880 63.100 -0.138 0.000 0.779 210 P CB 0.236 31.889 31.700 -0.079 0.000 0.844 211 I N -0.543 119.702 120.570 -0.542 0.000 2.364 211 I HA -0.089 4.067 4.170 -0.024 0.000 0.241 211 I C 2.528 178.421 176.117 -0.373 0.000 1.082 211 I CA 0.777 61.604 61.300 -0.787 0.000 1.401 211 I CB -0.478 36.923 38.000 -0.998 0.000 1.126 211 I HN -0.249 nan 8.210 nan 0.000 0.429 212 I N 0.953 121.361 120.570 -0.271 0.000 2.264 212 I HA -0.295 3.861 4.170 -0.024 0.000 0.248 212 I C 2.680 178.693 176.117 -0.174 0.000 1.111 212 I CA 1.766 62.946 61.300 -0.200 0.000 1.382 212 I CB -0.425 37.476 38.000 -0.165 0.000 1.060 212 I HN 0.311 nan 8.210 nan 0.000 0.418 213 S N -0.070 115.560 115.700 -0.117 0.000 2.447 213 S HA -0.114 4.342 4.470 -0.024 0.000 0.233 213 S C 1.847 176.423 174.600 -0.040 0.000 1.006 213 S CA 0.974 59.124 58.200 -0.083 0.000 0.957 213 S CB -0.527 62.658 63.200 -0.026 0.000 0.773 213 S HN 0.533 nan 8.310 nan 0.000 0.507 214 S N 0.522 116.218 115.700 -0.007 0.000 2.577 214 S HA 0.345 4.801 4.470 -0.024 0.000 0.219 214 S C 1.416 176.087 174.600 0.118 0.000 0.962 214 S CA -0.380 57.878 58.200 0.097 0.000 0.921 214 S CB -0.573 62.757 63.200 0.216 0.000 0.789 214 S HN 0.478 nan 8.310 nan 0.000 0.497 215 L N 1.053 122.306 121.223 0.049 0.000 2.093 215 L HA 0.047 4.373 4.340 -0.024 0.000 0.208 215 L C -0.700 176.233 176.870 0.104 0.000 1.085 215 L CA 1.016 55.891 54.840 0.058 0.000 0.755 215 L CB -1.554 40.494 42.059 -0.019 0.000 0.904 215 L HN 0.260 nan 8.230 nan 0.000 0.435 216 P HA -0.205 nan 4.420 nan 0.000 0.215 216 P C 1.372 178.757 177.300 0.142 0.000 1.157 216 P CA 1.280 64.461 63.100 0.135 0.000 0.874 216 P CB 0.059 31.861 31.700 0.169 0.000 0.790 217 Q N -0.530 119.370 119.800 0.166 0.000 2.002 217 Q HA -0.157 4.168 4.340 -0.024 0.000 0.204 217 Q C 2.597 178.653 176.000 0.093 0.000 0.988 217 Q CA 2.316 58.198 55.803 0.132 0.000 0.843 217 Q CB -1.909 26.925 28.738 0.161 0.000 0.908 217 Q HN 0.189 nan 8.270 nan 0.000 0.420 218 L N -0.145 121.146 121.223 0.113 0.000 2.079 218 L HA -0.074 4.252 4.340 -0.024 0.000 0.210 218 L C 2.311 179.239 176.870 0.097 0.000 1.081 218 L CA 1.953 56.848 54.840 0.092 0.000 0.752 218 L CB -1.502 40.637 42.059 0.133 0.000 0.896 218 L HN 0.361 nan 8.230 nan 0.000 0.433 219 L N 0.291 121.624 121.223 0.184 0.000 2.478 219 L HA -0.092 4.234 4.340 -0.024 0.000 0.223 219 L C 2.961 179.976 176.870 0.241 0.000 1.140 219 L CA 1.125 56.172 54.840 0.345 0.000 0.842 219 L CB -0.254 42.031 42.059 0.375 0.000 0.953 219 L HN 0.724 nan 8.230 nan 0.000 0.452 220 S N 0.317 116.064 115.700 0.079 0.000 2.481 220 S HA -0.183 4.273 4.470 -0.024 0.000 0.231 220 S C 1.913 176.434 174.600 -0.133 0.000 0.996 220 S CA 0.474 58.684 58.200 0.015 0.000 0.942 220 S CB -0.344 62.865 63.200 0.014 0.000 0.768 220 S HN 0.591 nan 8.310 nan 0.000 0.520 221 R N -0.276 120.045 120.500 -0.298 0.000 2.323 221 R HA 0.211 4.537 4.340 -0.024 0.000 0.198 221 R C -0.647 175.311 176.300 -0.571 0.000 0.988 221 R CA 0.070 55.908 56.100 -0.436 0.000 1.041 221 R CB -0.474 29.517 30.300 -0.515 0.000 0.926 221 R HN 0.364 nan 8.270 nan 0.000 0.476 222 F N 1.398 121.139 119.950 -0.349 0.000 2.404 222 F HA 0.242 4.760 4.527 -0.015 0.000 0.339 222 F C 0.353 175.755 175.800 -0.663 0.000 1.105 222 F CA -1.626 56.032 58.000 -0.570 0.000 1.087 222 F CB 0.895 39.349 39.000 -0.909 0.000 1.143 222 F HN -0.074 nan 8.300 nan 0.000 0.491 223 N N 3.233 121.795 118.700 -0.231 0.000 2.415 223 N HA 0.142 4.867 4.740 -0.024 0.000 0.250 223 N C -1.323 174.082 175.510 -0.176 0.000 1.127 223 N CA -0.166 52.784 53.050 -0.168 0.000 0.945 223 N CB -0.253 38.197 38.487 -0.061 0.000 1.196 223 N HN 0.204 nan 8.380 nan 0.000 0.499 224 F N 3.787 123.704 119.950 -0.054 0.000 2.420 224 F HA 0.343 4.869 4.527 -0.002 0.000 0.352 224 F C 0.620 176.187 175.800 -0.387 0.000 1.108 224 F CA -0.832 57.003 58.000 -0.276 0.000 1.162 224 F CB 0.567 39.297 39.000 -0.449 0.000 1.118 224 F HN 0.226 nan 8.300 nan 0.000 0.510 225 I N 4.828 125.308 120.570 -0.150 0.000 2.342 225 I HA 0.086 4.242 4.170 -0.024 0.000 0.291 225 I C -0.579 175.317 176.117 -0.369 0.000 1.010 225 I CA -1.023 60.175 61.300 -0.170 0.000 1.308 225 I CB 0.249 38.198 38.000 -0.086 0.000 1.400 225 I HN 0.456 nan 8.210 nan 0.000 0.488 226 Y N 4.867 125.076 120.300 -0.151 0.000 2.751 226 Y HA 0.266 4.800 4.550 -0.026 0.000 0.333 226 Y C 0.740 176.530 175.900 -0.183 0.000 1.122 226 Y CA -0.635 57.229 58.100 -0.392 0.000 1.367 226 Y CB -0.187 37.906 38.460 -0.612 0.000 1.242 226 Y HN 0.441 nan 8.280 nan 0.000 0.505 227 N N 4.008 122.733 118.700 0.040 0.000 2.475 227 N HA 0.142 4.868 4.740 -0.024 0.000 0.267 227 N C -0.454 175.227 175.510 0.286 0.000 1.169 227 N CA 0.013 53.146 53.050 0.138 0.000 0.947 227 N CB 1.358 39.914 38.487 0.116 0.000 1.061 227 N HN 0.433 nan 8.380 nan 0.000 0.466 228 L N 0.000 121.341 121.223 0.197 0.000 2.949 228 L HA 0.000 4.326 4.340 -0.024 0.000 0.249 228 L CA 0.000 54.950 54.840 0.183 0.000 0.813 228 L CB 0.000 42.134 42.059 0.125 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502