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 1nnd_1_A DATA FIRST_RESID 24 DATA SEQUENCE TWLSDFPQAW AETGGMGLAV RQAPLIIPLK ATSTPVSIKQ YPMSQEARLG DATA SEQUENCE IKPHIQRLLD QGILVPCQSP WNTPLLPVKK PGTNDYRPVQ DLAEVNKRVE DATA SEQUENCE DIHPTVPNPY NLLSGLPPSH QWYTVLDLKD AFFCLRLHPT SQPLFAFEWR DATA SEQUENCE DPEMGISGQL TWTRLPQGFK NSPTLFDEAL HRDLADFRIQ HPDLILLQYV DATA SEQUENCE DDLLLAATSE LDCQQGTRAL LQTLGNLGYR ASAKKAQICQ KQVKYLGYLL DATA SEQUENCE K 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 24 T HA 0.000 nan 4.350 nan 0.000 0.228 24 T C 0.000 174.692 174.700 -0.014 0.000 1.109 24 T CA 0.000 62.087 62.100 -0.021 0.000 1.349 24 T CB 0.000 68.890 68.868 0.037 0.000 0.612 25 W N 1.554 122.946 121.300 0.154 0.000 2.770 25 W HA 0.523 5.195 4.660 0.020 0.000 0.256 25 W C 1.797 178.622 176.519 0.510 0.000 1.291 25 W CA -0.055 57.499 57.345 0.348 0.000 1.396 25 W CB -0.132 29.527 29.460 0.332 0.000 1.114 25 W HN 0.257 nan 8.180 nan 0.000 0.637 26 L N -0.105 121.352 121.223 0.390 0.000 2.130 26 L HA -0.103 4.247 4.340 0.016 0.000 0.200 26 L C 2.711 179.770 176.870 0.315 0.000 1.075 26 L CA 2.006 57.017 54.840 0.284 0.000 0.768 26 L CB -1.638 40.367 42.059 -0.090 0.000 0.933 26 L HN -0.063 nan 8.230 nan 0.000 0.451 27 S N -0.779 115.005 115.700 0.141 0.000 2.400 27 S HA -0.221 4.259 4.470 0.016 0.000 0.232 27 S C 1.581 176.168 174.600 -0.022 0.000 1.025 27 S CA 1.655 59.887 58.200 0.054 0.000 0.993 27 S CB -0.662 62.538 63.200 0.001 0.000 0.808 27 S HN 0.396 nan 8.310 nan 0.000 0.478 28 D N 0.498 120.839 120.400 -0.098 0.000 2.234 28 D HA 0.156 4.806 4.640 0.016 0.000 0.205 28 D C -0.272 175.545 176.300 -0.804 0.000 0.962 28 D CA 0.755 54.450 54.000 -0.508 0.000 0.855 28 D CB -0.052 40.305 40.800 -0.738 0.000 0.951 28 D HN 0.544 nan 8.370 nan 0.000 0.500 29 F N -0.200 119.875 119.950 0.209 0.000 2.564 29 F HA 0.274 4.811 4.527 0.017 0.000 0.329 29 F C -1.719 174.185 175.800 0.174 0.000 1.458 29 F CA -1.790 56.291 58.000 0.134 0.000 1.117 29 F CB 1.388 40.423 39.000 0.058 0.000 1.383 29 F HN -0.159 nan 8.300 nan 0.000 0.571 30 P HA -0.202 nan 4.420 nan 0.000 0.219 30 P C 1.000 178.421 177.300 0.201 0.000 1.146 30 P CA 1.441 64.700 63.100 0.264 0.000 0.808 30 P CB 0.483 32.273 31.700 0.150 0.000 0.779 31 Q N -0.763 119.116 119.800 0.131 0.000 2.451 31 Q HA 0.149 4.499 4.340 0.016 0.000 0.206 31 Q C 1.952 177.960 176.000 0.015 0.000 0.947 31 Q CA 0.758 56.607 55.803 0.077 0.000 0.937 31 Q CB -0.550 28.225 28.738 0.062 0.000 1.025 31 Q HN 0.283 nan 8.270 nan 0.000 0.511 32 A N -1.224 121.542 122.820 -0.089 0.000 2.267 32 A HA 0.125 4.454 4.320 0.016 0.000 0.213 32 A C -0.082 177.232 177.584 -0.450 0.000 1.192 32 A CA -0.276 51.554 52.037 -0.345 0.000 0.851 32 A CB 0.045 18.692 19.000 -0.587 0.000 0.881 32 A HN 0.222 nan 8.150 nan 0.000 0.494 33 W N -1.921 119.446 121.300 0.110 0.000 2.606 33 W HA 0.577 5.246 4.660 0.014 0.000 0.332 33 W C 1.136 177.697 176.519 0.070 0.000 1.052 33 W CA -0.437 56.960 57.345 0.086 0.000 1.223 33 W CB 1.751 31.269 29.460 0.097 0.000 1.383 33 W HN 0.081 nan 8.180 nan 0.000 0.524 34 A N 1.506 124.520 122.820 0.323 0.000 1.877 34 A HA -0.198 4.132 4.320 0.016 0.000 0.216 34 A C 1.659 179.346 177.584 0.171 0.000 1.186 34 A CA 1.758 53.910 52.037 0.192 0.000 0.620 34 A CB -0.400 18.686 19.000 0.145 0.000 0.822 34 A HN 0.758 nan 8.150 nan 0.000 0.443 35 E N -0.398 119.908 120.200 0.176 0.000 2.267 35 E HA -0.116 4.244 4.350 0.016 0.000 0.197 35 E C 1.866 178.539 176.600 0.121 0.000 0.998 35 E CA 1.764 58.232 56.400 0.114 0.000 0.830 35 E CB -0.258 29.478 29.700 0.061 0.000 0.751 35 E HN 0.843 nan 8.360 nan 0.000 0.491 36 T N -5.308 109.355 114.554 0.183 0.000 2.959 36 T HA 0.229 4.589 4.350 0.016 0.000 0.254 36 T C 1.667 176.455 174.700 0.148 0.000 1.003 36 T CA 0.195 62.393 62.100 0.163 0.000 0.950 36 T CB 0.672 69.666 68.868 0.211 0.000 1.090 36 T HN 0.137 nan 8.240 nan 0.000 0.503 37 G N 0.401 109.295 108.800 0.156 0.000 2.939 37 G HA2 0.543 4.512 3.960 0.016 0.000 0.216 37 G HA3 0.543 4.512 3.960 0.016 0.000 0.216 37 G C 0.943 175.896 174.900 0.090 0.000 1.125 37 G CA 0.161 45.329 45.100 0.114 0.000 0.766 37 G HN 0.987 nan 8.290 nan 0.000 0.541 38 G N 0.116 108.973 108.800 0.096 0.000 2.642 38 G HA2 -0.067 3.903 3.960 0.016 0.000 0.231 38 G HA3 -0.067 3.903 3.960 0.016 0.000 0.231 38 G C 0.049 175.001 174.900 0.085 0.000 1.338 38 G CA -0.040 45.109 45.100 0.082 0.000 0.883 38 G HN 0.754 nan 8.290 nan 0.000 0.570 39 M N 1.612 121.262 119.600 0.083 0.000 2.249 39 M HA 0.532 5.022 4.480 0.016 0.000 0.340 39 M C 1.135 177.482 176.300 0.079 0.000 1.166 39 M CA 1.147 56.505 55.300 0.097 0.000 1.115 39 M CB 0.307 32.970 32.600 0.105 0.000 1.606 39 M HN 1.507 nan 8.290 nan 0.000 0.448 40 G N 4.120 112.971 108.800 0.085 0.000 2.531 40 G HA2 0.680 4.650 3.960 0.016 0.000 0.313 40 G HA3 0.680 4.650 3.960 0.016 0.000 0.313 40 G C -1.738 173.180 174.900 0.031 0.000 1.238 40 G CA -0.792 44.335 45.100 0.046 0.000 0.994 40 G HN 0.910 nan 8.290 nan 0.000 0.493 41 L N -0.494 120.702 121.223 -0.045 0.000 2.710 41 L HA 0.559 4.909 4.340 0.016 0.000 0.262 41 L C -0.019 176.745 176.870 -0.177 0.000 0.940 41 L CA -0.900 53.907 54.840 -0.055 0.000 0.944 41 L CB 1.414 43.460 42.059 -0.021 0.000 1.348 41 L HN 0.745 nan 8.230 nan 0.000 0.425 42 A N 3.931 126.608 122.820 -0.239 0.000 2.541 42 A HA 0.309 4.639 4.320 0.016 0.000 0.293 42 A C 1.224 178.705 177.584 -0.171 0.000 1.307 42 A CA 0.313 52.120 52.037 -0.383 0.000 0.978 42 A CB 0.078 18.910 19.000 -0.281 0.000 1.111 42 A HN 1.130 nan 8.150 nan 0.000 0.535 43 V N 1.328 121.148 119.914 -0.156 0.000 2.867 43 V HA -0.103 4.027 4.120 0.016 0.000 0.260 43 V C 1.582 177.652 176.094 -0.040 0.000 1.099 43 V CA 1.643 63.899 62.300 -0.073 0.000 1.122 43 V CB -0.710 31.079 31.823 -0.056 0.000 0.708 43 V HN 0.789 nan 8.190 nan 0.000 0.490 44 R N -0.324 120.154 120.500 -0.037 0.000 2.362 44 R HA 0.264 4.614 4.340 0.016 0.000 0.227 44 R C 0.154 176.460 176.300 0.009 0.000 0.905 44 R CA -0.048 56.051 56.100 -0.002 0.000 1.067 44 R CB 0.194 30.503 30.300 0.016 0.000 1.078 44 R HN 0.546 nan 8.270 nan 0.000 0.516 45 Q N 0.859 120.662 119.800 0.005 0.000 2.331 45 Q HA 0.358 4.707 4.340 0.016 0.000 0.257 45 Q C -0.371 175.647 176.000 0.029 0.000 0.957 45 Q CA -0.256 55.562 55.803 0.025 0.000 0.923 45 Q CB 1.747 30.509 28.738 0.039 0.000 1.212 45 Q HN 0.083 nan 8.270 nan 0.000 0.443 46 A N 5.044 127.887 122.820 0.038 0.000 2.425 46 A HA 0.414 4.744 4.320 0.016 0.000 0.242 46 A C -1.982 175.641 177.584 0.065 0.000 1.077 46 A CA -0.972 51.093 52.037 0.047 0.000 0.781 46 A CB -0.411 18.622 19.000 0.056 0.000 1.020 46 A HN 0.435 nan 8.150 nan 0.000 0.494 47 P HA 0.161 nan 4.420 nan 0.000 0.264 47 P C -0.821 176.566 177.300 0.145 0.000 1.183 47 P CA 0.379 63.532 63.100 0.088 0.000 0.763 47 P CB 0.249 31.967 31.700 0.031 0.000 0.807 48 L N 4.124 125.421 121.223 0.124 0.000 2.326 48 L HA 0.349 4.698 4.340 0.016 0.000 0.278 48 L C 0.527 177.469 176.870 0.121 0.000 1.092 48 L CA -0.288 54.619 54.840 0.112 0.000 0.810 48 L CB 0.361 42.477 42.059 0.096 0.000 1.153 48 L HN 0.256 nan 8.230 nan 0.000 0.439 49 I N 4.094 124.702 120.570 0.064 0.000 2.392 49 I HA 0.279 4.459 4.170 0.016 0.000 0.295 49 I C -0.333 175.800 176.117 0.027 0.000 0.985 49 I CA -0.646 60.656 61.300 0.002 0.000 1.221 49 I CB 1.847 39.779 38.000 -0.114 0.000 1.366 49 I HN 0.343 nan 8.210 nan 0.000 0.467 50 I N 7.534 128.116 120.570 0.020 0.000 2.306 50 I HA 0.327 4.507 4.170 0.016 0.000 0.288 50 I C -2.232 173.891 176.117 0.009 0.000 1.036 50 I CA -2.331 58.998 61.300 0.048 0.000 1.221 50 I CB 0.278 38.296 38.000 0.030 0.000 1.385 50 I HN 0.163 nan 8.210 nan 0.000 0.472 51 P HA 0.290 nan 4.420 nan 0.000 0.271 51 P C -0.456 176.860 177.300 0.026 0.000 1.216 51 P CA -0.347 62.763 63.100 0.016 0.000 0.776 51 P CB 0.805 32.515 31.700 0.017 0.000 0.881 52 L N 2.322 123.560 121.223 0.025 0.000 2.358 52 L HA 0.406 4.755 4.340 0.016 0.000 0.268 52 L C 0.775 177.676 176.870 0.052 0.000 1.032 52 L CA -0.562 54.307 54.840 0.048 0.000 0.805 52 L CB 0.430 42.537 42.059 0.080 0.000 1.253 52 L HN 0.233 nan 8.230 nan 0.000 0.452 53 K N 0.402 120.840 120.400 0.063 0.000 2.326 53 K HA 0.300 4.629 4.320 0.016 0.000 0.275 53 K C 1.020 177.650 176.600 0.051 0.000 1.018 53 K CA 0.258 56.576 56.287 0.051 0.000 0.962 53 K CB 0.778 33.310 32.500 0.053 0.000 0.953 53 K HN 0.703 nan 8.250 nan 0.000 0.475 54 A N 1.946 124.790 122.820 0.039 0.000 1.954 54 A HA -0.240 4.089 4.320 0.016 0.000 0.222 54 A C 1.964 179.569 177.584 0.035 0.000 1.199 54 A CA 2.640 54.697 52.037 0.034 0.000 0.657 54 A CB -1.017 17.999 19.000 0.027 0.000 0.823 54 A HN 0.887 nan 8.150 nan 0.000 0.463 55 T N -3.379 111.196 114.554 0.035 0.000 3.086 55 T HA 0.296 4.655 4.350 0.016 0.000 0.250 55 T C 0.628 175.349 174.700 0.034 0.000 1.074 55 T CA 0.501 62.617 62.100 0.028 0.000 0.988 55 T CB -0.272 68.609 68.868 0.021 0.000 0.988 55 T HN 0.167 nan 8.240 nan 0.000 0.530 56 S N 2.104 117.839 115.700 0.058 0.000 2.552 56 S HA 0.374 4.853 4.470 0.016 0.000 0.289 56 S C 0.170 174.804 174.600 0.057 0.000 1.304 56 S CA -0.068 58.183 58.200 0.084 0.000 1.063 56 S CB 0.618 63.911 63.200 0.155 0.000 0.848 56 S HN 0.518 nan 8.310 nan 0.000 0.499 57 T N 4.265 118.806 114.554 -0.020 0.000 2.906 57 T HA 0.490 4.849 4.350 0.016 0.000 0.295 57 T C -2.665 171.755 174.700 -0.467 0.000 1.061 57 T CA -1.374 60.633 62.100 -0.155 0.000 1.000 57 T CB 1.618 70.408 68.868 -0.131 0.000 1.103 57 T HN 0.214 nan 8.240 nan 0.000 0.486 58 P HA 0.209 nan 4.420 nan 0.000 0.266 58 P C -1.080 175.673 177.300 -0.912 0.000 1.195 58 P CA -0.318 61.778 63.100 -1.673 0.000 0.768 58 P CB 0.316 31.201 31.700 -1.358 0.000 0.838 59 V N -0.169 119.269 119.914 -0.793 0.000 2.540 59 V HA 0.680 4.809 4.120 0.016 0.000 0.302 59 V C -0.281 175.752 176.094 -0.102 0.000 1.035 59 V CA -0.609 61.538 62.300 -0.255 0.000 0.873 59 V CB 1.952 33.745 31.823 -0.049 0.000 0.992 59 V HN 0.430 nan 8.190 nan 0.000 0.428 60 S N 4.678 120.339 115.700 -0.066 0.000 2.622 60 S HA 0.684 5.164 4.470 0.016 0.000 0.283 60 S C -0.783 173.833 174.600 0.027 0.000 1.197 60 S CA -0.388 57.812 58.200 -0.001 0.000 1.146 60 S CB 0.056 63.239 63.200 -0.029 0.000 1.007 60 S HN 0.633 nan 8.310 nan 0.000 0.478 61 I N 5.837 126.441 120.570 0.057 0.000 2.304 61 I HA 0.291 4.471 4.170 0.016 0.000 0.291 61 I C 0.401 176.543 176.117 0.043 0.000 1.018 61 I CA -0.425 60.911 61.300 0.060 0.000 1.260 61 I CB 1.204 39.247 38.000 0.071 0.000 1.390 61 I HN 0.550 nan 8.210 nan 0.000 0.475 62 K N 4.979 125.410 120.400 0.052 0.000 2.355 62 K HA 0.223 4.552 4.320 0.016 0.000 0.270 62 K C 0.039 176.644 176.600 0.007 0.000 1.003 62 K CA -0.632 55.682 56.287 0.045 0.000 0.957 62 K CB 0.539 33.074 32.500 0.059 0.000 0.939 62 K HN 0.384 nan 8.250 nan 0.000 0.482 63 Q N 2.148 121.950 119.800 0.004 0.000 2.286 63 Q HA -0.006 4.344 4.340 0.016 0.000 0.290 63 Q C -1.359 174.667 176.000 0.044 0.000 1.049 63 Q CA 0.489 56.266 55.803 -0.044 0.000 0.923 63 Q CB 0.146 28.915 28.738 0.053 0.000 1.183 63 Q HN 0.502 nan 8.270 nan 0.000 0.383 64 Y N 4.354 124.702 120.300 0.081 0.000 2.397 64 Y HA 0.298 4.858 4.550 0.016 0.000 0.335 64 Y C -1.589 174.344 175.900 0.054 0.000 1.213 64 Y CA -2.514 55.622 58.100 0.061 0.000 1.391 64 Y CB -0.585 37.910 38.460 0.059 0.000 1.293 64 Y HN 0.641 nan 8.280 nan 0.000 0.557 65 P HA 0.110 nan 4.420 nan 0.000 0.269 65 P C -0.605 176.764 177.300 0.115 0.000 1.217 65 P CA -0.030 63.138 63.100 0.114 0.000 0.783 65 P CB 0.488 32.235 31.700 0.078 0.000 0.898 66 M N 0.987 120.628 119.600 0.069 0.000 2.386 66 M HA 0.283 4.773 4.480 0.016 0.000 0.293 66 M C -0.435 175.875 176.300 0.017 0.000 1.120 66 M CA -0.660 54.675 55.300 0.058 0.000 0.909 66 M CB 1.829 34.469 32.600 0.067 0.000 1.661 66 M HN 0.395 nan 8.290 nan 0.000 0.452 67 S N 2.543 118.247 115.700 0.007 0.000 2.560 67 S HA 0.027 4.507 4.470 0.016 0.000 0.284 67 S C 0.704 175.274 174.600 -0.050 0.000 1.327 67 S CA -0.103 58.089 58.200 -0.014 0.000 1.055 67 S CB 1.290 64.487 63.200 -0.005 0.000 0.868 67 S HN 0.963 nan 8.310 nan 0.000 0.506 68 Q N 1.192 120.968 119.800 -0.040 0.000 2.152 68 Q HA -0.232 4.118 4.340 0.016 0.000 0.206 68 Q C 1.520 177.472 176.000 -0.079 0.000 0.985 68 Q CA 2.175 57.949 55.803 -0.049 0.000 0.863 68 Q CB -0.172 28.549 28.738 -0.029 0.000 0.904 68 Q HN 0.921 nan 8.270 nan 0.000 0.422 69 E N 0.142 120.286 120.200 -0.094 0.000 2.077 69 E HA -0.168 4.192 4.350 0.016 0.000 0.193 69 E C 1.732 178.060 176.600 -0.452 0.000 0.989 69 E CA 1.302 57.614 56.400 -0.147 0.000 0.800 69 E CB -0.294 29.382 29.700 -0.040 0.000 0.746 69 E HN 0.480 nan 8.360 nan 0.000 0.452 70 A N 0.963 123.460 122.820 -0.538 0.000 1.858 70 A HA -0.233 4.097 4.320 0.016 0.000 0.216 70 A C 2.173 179.569 177.584 -0.313 0.000 1.190 70 A CA 1.912 53.502 52.037 -0.745 0.000 0.617 70 A CB -0.568 18.246 19.000 -0.310 0.000 0.827 70 A HN 0.167 nan 8.150 nan 0.000 0.443 71 R N -0.367 120.072 120.500 -0.102 0.000 2.083 71 R HA -0.092 4.258 4.340 0.016 0.000 0.237 71 R C 1.929 178.310 176.300 0.136 0.000 1.137 71 R CA 1.842 57.985 56.100 0.071 0.000 0.951 71 R CB -0.457 29.840 30.300 -0.004 0.000 0.851 71 R HN 0.498 nan 8.270 nan 0.000 0.434 72 L N -0.232 121.010 121.223 0.031 0.000 2.275 72 L HA -0.004 4.346 4.340 0.016 0.000 0.215 72 L C 2.437 179.357 176.870 0.084 0.000 1.119 72 L CA 0.949 55.831 54.840 0.070 0.000 0.790 72 L CB -0.393 41.684 42.059 0.029 0.000 0.919 72 L HN 0.488 nan 8.230 nan 0.000 0.443 73 G N 0.953 109.755 108.800 0.004 0.000 2.403 73 G HA2 -0.185 3.785 3.960 0.016 0.000 0.216 73 G HA3 -0.185 3.785 3.960 0.016 0.000 0.216 73 G C 1.474 176.525 174.900 0.252 0.000 1.154 73 G CA 0.802 45.976 45.100 0.123 0.000 0.784 73 G HN 0.547 nan 8.290 nan 0.000 0.538 74 I N -2.971 117.729 120.570 0.218 0.000 3.783 74 I HA 0.305 4.485 4.170 0.016 0.000 0.310 74 I C 2.163 178.379 176.117 0.166 0.000 1.274 74 I CA 0.189 61.650 61.300 0.269 0.000 1.294 74 I CB 0.052 38.151 38.000 0.165 0.000 1.051 74 I HN -0.116 nan 8.210 nan 0.000 0.435 75 K N 2.440 122.974 120.400 0.223 0.000 2.059 75 K HA -0.155 4.175 4.320 0.016 0.000 0.212 75 K C -0.429 176.202 176.600 0.051 0.000 1.050 75 K CA 2.356 58.779 56.287 0.227 0.000 0.927 75 K CB -1.317 31.381 32.500 0.330 0.000 0.714 75 K HN 0.288 nan 8.250 nan 0.000 0.447 76 P HA -0.112 nan 4.420 nan 0.000 0.215 76 P C 0.711 177.905 177.300 -0.177 0.000 1.153 76 P CA 1.538 64.574 63.100 -0.108 0.000 0.853 76 P CB -0.105 31.483 31.700 -0.187 0.000 0.788 77 H N -1.649 117.416 119.070 -0.009 0.000 2.395 77 H HA -0.030 4.535 4.556 0.016 0.000 0.299 77 H C 1.875 177.150 175.328 -0.089 0.000 1.070 77 H CA 0.796 56.834 56.048 -0.017 0.000 1.356 77 H CB -0.559 29.210 29.762 0.013 0.000 1.401 77 H HN 0.026 nan 8.280 nan 0.000 0.524 78 I N 0.579 121.085 120.570 -0.106 0.000 2.252 78 I HA -0.205 3.975 4.170 0.016 0.000 0.245 78 I C 2.236 178.216 176.117 -0.229 0.000 1.102 78 I CA 1.215 62.324 61.300 -0.319 0.000 1.385 78 I CB -0.799 36.699 38.000 -0.837 0.000 1.064 78 I HN 0.284 nan 8.210 nan 0.000 0.414 79 Q N 0.971 120.687 119.800 -0.140 0.000 2.084 79 Q HA -0.193 4.157 4.340 0.016 0.000 0.202 79 Q C 2.376 178.342 176.000 -0.058 0.000 0.978 79 Q CA 1.610 57.372 55.803 -0.069 0.000 0.844 79 Q CB -0.308 28.422 28.738 -0.013 0.000 0.898 79 Q HN 0.317 nan 8.270 nan 0.000 0.426 80 R N -0.757 119.715 120.500 -0.047 0.000 2.070 80 R HA -0.153 4.196 4.340 0.016 0.000 0.233 80 R C 1.822 178.109 176.300 -0.022 0.000 1.137 80 R CA 1.439 57.527 56.100 -0.019 0.000 0.945 80 R CB -0.422 29.881 30.300 0.005 0.000 0.845 80 R HN 0.279 nan 8.270 nan 0.000 0.430 81 L N 1.210 122.413 121.223 -0.034 0.000 2.081 81 L HA -0.177 4.172 4.340 0.016 0.000 0.212 81 L C 2.299 179.094 176.870 -0.126 0.000 1.080 81 L CA 1.552 56.346 54.840 -0.077 0.000 0.754 81 L CB -0.749 41.232 42.059 -0.131 0.000 0.893 81 L HN 0.303 nan 8.230 nan 0.000 0.433 82 L N -1.167 119.976 121.223 -0.133 0.000 2.156 82 L HA -0.181 4.169 4.340 0.016 0.000 0.208 82 L C 2.061 178.887 176.870 -0.074 0.000 1.095 82 L CA 0.805 55.572 54.840 -0.122 0.000 0.770 82 L CB -0.452 41.539 42.059 -0.112 0.000 0.914 82 L HN 0.256 nan 8.230 nan 0.000 0.439 83 D N -0.282 120.088 120.400 -0.051 0.000 2.183 83 D HA -0.163 4.486 4.640 0.016 0.000 0.203 83 D C 1.964 178.249 176.300 -0.024 0.000 0.969 83 D CA 1.022 55.005 54.000 -0.029 0.000 0.842 83 D CB -0.004 40.787 40.800 -0.016 0.000 0.957 83 D HN 0.428 nan 8.370 nan 0.000 0.484 84 Q N -0.471 119.312 119.800 -0.027 0.000 2.444 84 Q HA 0.197 4.546 4.340 0.016 0.000 0.206 84 Q C 1.150 177.130 176.000 -0.034 0.000 0.948 84 Q CA 0.434 56.227 55.803 -0.016 0.000 0.946 84 Q CB 0.562 29.302 28.738 0.003 0.000 1.027 84 Q HN 0.262 nan 8.270 nan 0.000 0.513 85 G N 1.045 109.812 108.800 -0.055 0.000 2.155 85 G HA2 -0.299 3.671 3.960 0.016 0.000 0.257 85 G HA3 -0.299 3.671 3.960 0.016 0.000 0.257 85 G C 0.721 175.571 174.900 -0.082 0.000 0.983 85 G CA 0.519 45.581 45.100 -0.063 0.000 0.676 85 G HN 0.445 nan 8.290 nan 0.000 0.528 86 I N -0.510 119.994 120.570 -0.110 0.000 2.617 86 I HA 0.170 4.350 4.170 0.016 0.000 0.256 86 I C 1.298 177.304 176.117 -0.186 0.000 1.167 86 I CA 0.850 62.064 61.300 -0.144 0.000 1.469 86 I CB -0.059 37.800 38.000 -0.235 0.000 1.098 86 I HN 0.125 nan 8.210 nan 0.000 0.436 87 L N 1.429 122.497 121.223 -0.259 0.000 2.346 87 L HA 0.549 4.899 4.340 0.016 0.000 0.274 87 L C -0.685 176.036 176.870 -0.248 0.000 1.007 87 L CA -0.735 53.880 54.840 -0.375 0.000 0.818 87 L CB 2.258 44.013 42.059 -0.507 0.000 1.284 87 L HN -0.160 nan 8.230 nan 0.000 0.424 88 V N 0.740 120.511 119.914 -0.238 0.000 3.078 88 V HA 0.679 4.809 4.120 0.016 0.000 0.311 88 V C -2.819 173.169 176.094 -0.177 0.000 1.138 88 V CA -2.470 59.732 62.300 -0.164 0.000 1.007 88 V CB 1.870 33.629 31.823 -0.108 0.000 1.045 88 V HN 0.478 nan 8.190 nan 0.000 0.432 89 P HA 0.586 nan 4.420 nan 0.000 0.274 89 P C -0.435 176.805 177.300 -0.100 0.000 1.231 89 P CA -0.043 62.987 63.100 -0.118 0.000 0.790 89 P CB 0.663 32.321 31.700 -0.071 0.000 0.951 90 C N 0.226 119.467 119.300 -0.098 0.000 3.272 90 C HA 0.749 5.219 4.460 0.016 0.000 0.363 90 C C -1.931 173.031 174.990 -0.046 0.000 1.514 90 C CA -0.515 58.466 59.018 -0.062 0.000 1.185 90 C CB 1.478 29.182 27.740 -0.059 0.000 1.716 90 C HN 0.537 nan 8.230 nan 0.000 0.440 91 Q N 1.499 121.289 119.800 -0.017 0.000 2.309 91 Q HA 0.610 4.960 4.340 0.016 0.000 0.254 91 Q C -1.093 174.925 176.000 0.029 0.000 0.938 91 Q CA 0.453 56.256 55.803 -0.001 0.000 0.789 91 Q CB 1.973 30.709 28.738 -0.003 0.000 1.313 91 Q HN 1.571 nan 8.270 nan 0.000 0.438 92 S N 2.832 118.564 115.700 0.053 0.000 2.564 92 S HA 0.677 5.157 4.470 0.016 0.000 0.274 92 S C -2.276 172.388 174.600 0.107 0.000 1.124 92 S CA -0.967 57.300 58.200 0.111 0.000 0.869 92 S CB 2.089 65.398 63.200 0.181 0.000 1.105 92 S HN 0.500 nan 8.310 nan 0.000 0.472 93 P HA 0.098 nan 4.420 nan 0.000 0.239 93 P C -0.666 176.560 177.300 -0.124 0.000 1.184 93 P CA 0.445 63.510 63.100 -0.060 0.000 0.760 93 P CB -0.146 31.467 31.700 -0.144 0.000 0.884 94 W N 0.889 122.175 121.300 -0.023 0.000 2.516 94 W HA 0.540 5.210 4.660 0.016 0.000 0.343 94 W C 0.273 176.794 176.519 0.003 0.000 1.094 94 W CA -0.121 57.209 57.345 -0.025 0.000 1.250 94 W CB 0.726 30.148 29.460 -0.063 0.000 1.308 94 W HN -0.166 nan 8.180 nan 0.000 0.588 95 N N 0.168 119.028 118.700 0.266 0.000 2.827 95 N HA 0.424 5.174 4.740 0.016 0.000 0.248 95 N C -1.536 174.084 175.510 0.183 0.000 1.074 95 N CA -0.398 52.772 53.050 0.201 0.000 1.042 95 N CB 1.155 39.719 38.487 0.127 0.000 1.684 95 N HN 0.340 nan 8.380 nan 0.000 0.542 96 T N 0.169 114.845 114.554 0.203 0.000 2.906 96 T HA 0.669 5.029 4.350 0.016 0.000 0.295 96 T C -3.016 171.729 174.700 0.075 0.000 1.061 96 T CA -1.763 60.421 62.100 0.141 0.000 1.000 96 T CB 2.185 71.157 68.868 0.175 0.000 1.103 96 T HN 0.268 nan 8.240 nan 0.000 0.486 97 P HA 0.297 nan 4.420 nan 0.000 0.276 97 P C -0.991 176.211 177.300 -0.163 0.000 1.230 97 P CA -0.554 62.366 63.100 -0.300 0.000 0.776 97 P CB 0.796 31.956 31.700 -0.899 0.000 0.888 98 L N 4.657 125.808 121.223 -0.121 0.000 2.282 98 L HA 0.369 4.719 4.340 0.016 0.000 0.288 98 L C -0.801 176.063 176.870 -0.010 0.000 1.033 98 L CA -0.475 54.310 54.840 -0.092 0.000 0.807 98 L CB 0.604 42.607 42.059 -0.093 0.000 1.209 98 L HN 0.184 nan 8.230 nan 0.000 0.423 99 L N 7.875 129.114 121.223 0.027 0.000 2.325 99 L HA 0.562 4.912 4.340 0.016 0.000 0.281 99 L C -2.167 174.764 176.870 0.102 0.000 1.004 99 L CA -1.389 53.515 54.840 0.107 0.000 0.823 99 L CB 1.578 43.724 42.059 0.144 0.000 1.236 99 L HN 0.485 nan 8.230 nan 0.000 0.415 100 P HA 0.117 nan 4.420 nan 0.000 0.281 100 P C -0.727 176.699 177.300 0.210 0.000 1.286 100 P CA -0.187 63.018 63.100 0.175 0.000 0.772 100 P CB 1.139 32.937 31.700 0.164 0.000 0.862 101 V N 5.141 125.148 119.914 0.154 0.000 2.304 101 V HA 0.132 4.261 4.120 0.016 0.000 0.269 101 V C 0.877 176.998 176.094 0.045 0.000 1.036 101 V CA -0.736 61.621 62.300 0.095 0.000 0.840 101 V CB 0.585 32.429 31.823 0.036 0.000 1.036 101 V HN 0.445 nan 8.190 nan 0.000 0.466 102 K N 4.597 125.000 120.400 0.005 0.000 2.402 102 K HA 0.000 4.330 4.320 0.016 0.000 0.279 102 K C 0.107 176.595 176.600 -0.187 0.000 1.082 102 K CA 0.134 56.264 56.287 -0.262 0.000 1.080 102 K CB 0.029 32.385 32.500 -0.239 0.000 0.899 102 K HN 0.525 nan 8.250 nan 0.000 0.469 103 K N 6.935 127.211 120.400 -0.206 0.000 2.412 103 K HA 0.135 4.465 4.320 0.016 0.000 0.281 103 K C -2.264 174.264 176.600 -0.120 0.000 1.027 103 K CA -1.779 54.433 56.287 -0.124 0.000 0.989 103 K CB 0.405 32.847 32.500 -0.096 0.000 0.935 103 K HN 0.456 nan 8.250 nan 0.000 0.475 104 P HA 0.013 nan 4.420 nan 0.000 0.265 104 P C 0.560 177.825 177.300 -0.058 0.000 1.193 104 P CA 0.841 63.902 63.100 -0.065 0.000 0.765 104 P CB 0.821 32.493 31.700 -0.047 0.000 0.823 105 G N 2.616 111.385 108.800 -0.052 0.000 2.609 105 G HA2 -0.244 3.726 3.960 0.016 0.000 0.235 105 G HA3 -0.244 3.726 3.960 0.016 0.000 0.235 105 G C 0.366 175.240 174.900 -0.044 0.000 1.177 105 G CA 0.732 45.808 45.100 -0.040 0.000 0.707 105 G HN 0.700 nan 8.290 nan 0.000 0.513 106 T N 1.506 116.025 114.554 -0.058 0.000 2.927 106 T HA 0.534 4.894 4.350 0.016 0.000 0.281 106 T C 0.536 175.176 174.700 -0.099 0.000 0.998 106 T CA -0.315 61.752 62.100 -0.054 0.000 1.019 106 T CB 1.036 69.882 68.868 -0.037 0.000 1.061 106 T HN 0.223 nan 8.240 nan 0.000 0.518 107 N N 2.144 120.805 118.700 -0.066 0.000 2.466 107 N HA 0.093 4.842 4.740 0.016 0.000 0.251 107 N C -0.778 174.685 175.510 -0.079 0.000 1.164 107 N CA 0.006 53.003 53.050 -0.087 0.000 0.888 107 N CB 0.142 38.652 38.487 0.038 0.000 1.177 107 N HN 0.576 nan 8.380 nan 0.000 0.498 108 D N 0.212 120.532 120.400 -0.133 0.000 2.280 108 D HA 0.158 4.808 4.640 0.016 0.000 0.236 108 D C -0.987 175.242 176.300 -0.117 0.000 1.082 108 D CA -0.300 53.696 54.000 -0.006 0.000 0.834 108 D CB 0.525 41.349 40.800 0.039 0.000 1.100 108 D HN -0.012 nan 8.370 nan 0.000 0.486 109 Y N 2.250 122.610 120.300 0.099 0.000 2.360 109 Y HA 0.409 4.970 4.550 0.017 0.000 0.337 109 Y C 0.415 176.309 175.900 -0.011 0.000 1.039 109 Y CA -0.953 57.181 58.100 0.058 0.000 1.109 109 Y CB 1.331 39.842 38.460 0.085 0.000 1.201 109 Y HN 0.283 nan 8.280 nan 0.000 0.458 110 R N 3.468 123.986 120.500 0.029 0.000 2.445 110 R HA 0.587 4.937 4.340 0.016 0.000 0.308 110 R C -3.228 173.033 176.300 -0.064 0.000 0.961 110 R CA -2.213 53.772 56.100 -0.191 0.000 0.862 110 R CB 1.562 31.739 30.300 -0.205 0.000 1.144 110 R HN 0.285 nan 8.270 nan 0.000 0.447 111 P HA 0.048 nan 4.420 nan 0.000 0.276 111 P C -0.766 176.519 177.300 -0.026 0.000 1.253 111 P CA -0.287 62.793 63.100 -0.033 0.000 0.766 111 P CB 1.322 32.986 31.700 -0.060 0.000 0.845 112 V N 4.783 124.689 119.914 -0.014 0.000 2.443 112 V HA 0.261 4.391 4.120 0.016 0.000 0.293 112 V C 0.330 176.417 176.094 -0.011 0.000 1.021 112 V CA -0.577 61.720 62.300 -0.005 0.000 0.848 112 V CB 1.574 33.403 31.823 0.010 0.000 0.998 112 V HN 0.532 nan 8.190 nan 0.000 0.424 113 Q N 2.641 122.431 119.800 -0.016 0.000 2.259 113 Q HA 0.321 4.671 4.340 0.016 0.000 0.249 113 Q C -0.794 175.232 176.000 0.042 0.000 0.914 113 Q CA -0.521 55.276 55.803 -0.009 0.000 0.904 113 Q CB 1.396 30.144 28.738 0.017 0.000 1.213 113 Q HN 0.784 nan 8.270 nan 0.000 0.428 114 D N 4.251 124.685 120.400 0.057 0.000 2.456 114 D HA 0.153 4.802 4.640 0.016 0.000 0.219 114 D C -0.119 176.249 176.300 0.115 0.000 1.126 114 D CA -0.116 53.936 54.000 0.087 0.000 0.890 114 D CB 0.449 41.310 40.800 0.102 0.000 1.025 114 D HN 0.620 nan 8.370 nan 0.000 0.511 115 L N 2.999 124.303 121.223 0.135 0.000 2.629 115 L HA 0.251 4.601 4.340 0.016 0.000 0.230 115 L C 2.215 179.184 176.870 0.165 0.000 1.151 115 L CA -0.104 54.842 54.840 0.178 0.000 0.924 115 L CB -0.090 42.115 42.059 0.243 0.000 1.137 115 L HN 0.444 nan 8.230 nan 0.000 0.457 116 A N 0.620 123.520 122.820 0.132 0.000 1.896 116 A HA -0.257 4.073 4.320 0.016 0.000 0.220 116 A C 2.194 179.853 177.584 0.125 0.000 1.206 116 A CA 1.866 53.972 52.037 0.116 0.000 0.647 116 A CB -0.273 18.787 19.000 0.100 0.000 0.828 116 A HN 0.391 nan 8.150 nan 0.000 0.455 117 E N -0.512 119.768 120.200 0.133 0.000 2.204 117 E HA -0.094 4.265 4.350 0.016 0.000 0.195 117 E C 2.154 178.863 176.600 0.182 0.000 0.990 117 E CA 1.246 57.731 56.400 0.142 0.000 0.821 117 E CB -0.421 29.361 29.700 0.138 0.000 0.750 117 E HN 0.468 nan 8.360 nan 0.000 0.477 118 V N 1.966 121.990 119.914 0.182 0.000 2.379 118 V HA -0.156 3.974 4.120 0.016 0.000 0.243 118 V C 1.920 178.105 176.094 0.153 0.000 1.035 118 V CA 1.166 63.553 62.300 0.145 0.000 1.035 118 V CB -0.428 31.394 31.823 -0.002 0.000 0.673 118 V HN 0.164 nan 8.190 nan 0.000 0.457 119 N N 0.754 119.576 118.700 0.204 0.000 2.104 119 N HA -0.230 4.520 4.740 0.016 0.000 0.190 119 N C 1.828 177.418 175.510 0.133 0.000 1.024 119 N CA 1.665 54.842 53.050 0.211 0.000 0.853 119 N CB -0.391 38.188 38.487 0.154 0.000 1.008 119 N HN 0.506 nan 8.380 nan 0.000 0.424 120 K N 1.064 121.535 120.400 0.118 0.000 2.152 120 K HA -0.054 4.275 4.320 0.016 0.000 0.206 120 K C 1.477 178.138 176.600 0.101 0.000 1.048 120 K CA 1.167 57.510 56.287 0.094 0.000 0.933 120 K CB 0.108 32.664 32.500 0.093 0.000 0.721 120 K HN 0.120 nan 8.250 nan 0.000 0.447 121 R N -0.018 120.565 120.500 0.137 0.000 2.334 121 R HA 0.151 4.500 4.340 0.016 0.000 0.216 121 R C -0.201 176.174 176.300 0.125 0.000 0.905 121 R CA -0.257 55.935 56.100 0.153 0.000 1.064 121 R CB 0.798 31.257 30.300 0.264 0.000 1.046 121 R HN -0.048 nan 8.270 nan 0.000 0.508 122 V N 1.634 121.615 119.914 0.112 0.000 2.644 122 V HA 0.054 4.184 4.120 0.016 0.000 0.295 122 V C 0.418 176.553 176.094 0.070 0.000 1.053 122 V CA -0.769 61.594 62.300 0.106 0.000 0.987 122 V CB 1.645 33.607 31.823 0.231 0.000 1.006 122 V HN 0.176 nan 8.190 nan 0.000 0.472 123 E N 2.775 123.005 120.200 0.051 0.000 2.384 123 E HA 0.021 4.381 4.350 0.016 0.000 0.266 123 E C -0.617 175.961 176.600 -0.037 0.000 1.012 123 E CA -0.553 55.853 56.400 0.010 0.000 0.901 123 E CB 0.538 30.243 29.700 0.008 0.000 0.967 123 E HN 0.621 nan 8.360 nan 0.000 0.435 124 D N 3.521 123.870 120.400 -0.085 0.000 2.362 124 D HA 0.237 4.886 4.640 0.016 0.000 0.242 124 D C -0.067 176.058 176.300 -0.292 0.000 1.132 124 D CA 0.277 54.173 54.000 -0.173 0.000 0.907 124 D CB 0.782 41.477 40.800 -0.174 0.000 1.195 124 D HN 0.374 nan 8.370 nan 0.000 0.429 125 I N 1.746 122.127 120.570 -0.315 0.000 2.465 125 I HA 0.056 4.236 4.170 0.016 0.000 0.291 125 I C -0.183 175.729 176.117 -0.341 0.000 1.014 125 I CA -0.801 60.306 61.300 -0.322 0.000 1.093 125 I CB 1.663 39.558 38.000 -0.175 0.000 1.267 125 I HN 0.160 nan 8.210 nan 0.000 0.431 126 H N 6.008 125.060 119.070 -0.030 0.000 3.004 126 H HA 0.202 4.767 4.556 0.016 0.000 0.267 126 H C -2.192 173.117 175.328 -0.032 0.000 1.165 126 H CA -2.069 53.963 56.048 -0.027 0.000 1.450 126 H CB -0.157 29.594 29.762 -0.018 0.000 1.488 126 H HN 0.190 nan 8.280 nan 0.000 0.478 127 P HA -0.061 nan 4.420 nan 0.000 0.256 127 P C 0.679 177.990 177.300 0.019 0.000 1.173 127 P CA 0.476 63.580 63.100 0.007 0.000 0.768 127 P CB 0.494 32.197 31.700 0.005 0.000 0.758 128 T N 0.961 115.510 114.554 -0.007 0.000 3.148 128 T HA 0.042 4.402 4.350 0.016 0.000 0.253 128 T C 0.771 175.453 174.700 -0.030 0.000 1.134 128 T CA -0.023 62.064 62.100 -0.023 0.000 1.051 128 T CB -0.063 68.772 68.868 -0.056 0.000 0.959 128 T HN 0.127 nan 8.240 nan 0.000 0.525 129 V N 3.796 123.701 119.914 -0.015 0.000 2.493 129 V HA 0.018 4.148 4.120 0.016 0.000 0.292 129 V C -0.780 175.357 176.094 0.072 0.000 1.016 129 V CA -0.999 61.306 62.300 0.008 0.000 1.097 129 V CB 0.447 32.247 31.823 -0.038 0.000 0.947 129 V HN 0.298 nan 8.190 nan 0.000 0.479 130 P HA -0.111 nan 4.420 nan 0.000 0.202 130 P C 0.381 177.761 177.300 0.134 0.000 1.149 130 P CA 1.085 64.245 63.100 0.099 0.000 0.931 130 P CB 0.167 31.932 31.700 0.108 0.000 0.762 131 N N -4.284 114.530 118.700 0.191 0.000 4.451 131 N HA -0.003 4.747 4.740 0.016 0.000 0.195 131 N C -2.663 172.926 175.510 0.133 0.000 1.087 131 N CA -0.762 52.394 53.050 0.177 0.000 1.025 131 N CB 0.463 39.028 38.487 0.130 0.000 1.603 131 N HN -0.188 nan 8.380 nan 0.000 0.631 132 P HA -0.107 nan 4.420 nan 0.000 0.223 132 P C 0.714 178.096 177.300 0.137 0.000 1.144 132 P CA 1.206 64.238 63.100 -0.114 0.000 0.783 132 P CB 0.258 31.816 31.700 -0.237 0.000 0.771 133 Y N 1.585 121.896 120.300 0.019 0.000 2.331 133 Y HA 0.128 4.684 4.550 0.009 0.000 0.282 133 Y C 1.920 177.779 175.900 -0.069 0.000 1.140 133 Y CA 0.958 59.032 58.100 -0.044 0.000 1.198 133 Y CB -1.029 37.416 38.460 -0.024 0.000 1.159 133 Y HN -0.249 nan 8.280 nan 0.000 0.512 134 N N 0.960 119.547 118.700 -0.190 0.000 2.322 134 N HA -0.209 4.541 4.740 0.016 0.000 0.189 134 N C 1.535 176.921 175.510 -0.207 0.000 1.012 134 N CA 1.422 54.313 53.050 -0.265 0.000 0.880 134 N CB -0.458 38.006 38.487 -0.040 0.000 0.967 134 N HN 0.387 nan 8.380 nan 0.000 0.439 135 L N 0.211 121.367 121.223 -0.112 0.000 1.948 135 L HA -0.084 4.265 4.340 0.016 0.000 0.212 135 L C 1.620 178.436 176.870 -0.091 0.000 1.074 135 L CA 1.575 56.395 54.840 -0.032 0.000 0.753 135 L CB -0.885 41.218 42.059 0.073 0.000 0.888 135 L HN 0.042 nan 8.230 nan 0.000 0.432 136 L N -0.383 120.763 121.223 -0.128 0.000 2.079 136 L HA -0.192 4.158 4.340 0.016 0.000 0.210 136 L C 2.497 179.227 176.870 -0.233 0.000 1.081 136 L CA 1.788 56.535 54.840 -0.156 0.000 0.752 136 L CB -1.295 40.646 42.059 -0.197 0.000 0.896 136 L HN 0.244 nan 8.230 nan 0.000 0.433 137 S N -0.251 115.221 115.700 -0.379 0.000 2.462 137 S HA -0.160 4.319 4.470 0.016 0.000 0.243 137 S C 1.978 176.456 174.600 -0.203 0.000 1.003 137 S CA 1.083 59.066 58.200 -0.361 0.000 0.970 137 S CB -0.690 62.168 63.200 -0.570 0.000 0.762 137 S HN 0.651 nan 8.310 nan 0.000 0.510 138 G N 0.564 109.268 108.800 -0.160 0.000 2.551 138 G HA2 0.168 4.138 3.960 0.016 0.000 0.216 138 G HA3 0.168 4.138 3.960 0.016 0.000 0.216 138 G C 0.379 175.228 174.900 -0.086 0.000 1.137 138 G CA -0.316 44.723 45.100 -0.102 0.000 0.798 138 G HN 0.391 nan 8.290 nan 0.000 0.536 139 L N 3.015 124.181 121.223 -0.094 0.000 2.584 139 L HA 0.152 4.501 4.340 0.016 0.000 0.272 139 L C -1.500 175.351 176.870 -0.031 0.000 1.195 139 L CA -1.137 53.660 54.840 -0.073 0.000 0.920 139 L CB 0.507 42.519 42.059 -0.078 0.000 1.173 139 L HN 0.121 nan 8.230 nan 0.000 0.489 140 P HA 0.223 nan 4.420 nan 0.000 0.278 140 P C -2.400 174.970 177.300 0.116 0.000 1.238 140 P CA -1.729 61.398 63.100 0.044 0.000 0.794 140 P CB 0.789 32.522 31.700 0.054 0.000 0.955 141 P HA -0.108 nan 4.420 nan 0.000 0.230 141 P C 1.528 178.899 177.300 0.119 0.000 1.158 141 P CA 1.125 64.283 63.100 0.097 0.000 0.769 141 P CB -0.188 31.546 31.700 0.057 0.000 0.807 142 S N -2.251 113.546 115.700 0.162 0.000 2.447 142 S HA -0.133 4.347 4.470 0.016 0.000 0.233 142 S C 0.621 175.291 174.600 0.117 0.000 1.006 142 S CA 0.798 59.085 58.200 0.146 0.000 0.957 142 S CB -1.143 62.163 63.200 0.176 0.000 0.773 142 S HN 0.264 nan 8.310 nan 0.000 0.507 143 H N 1.700 120.821 119.070 0.085 0.000 2.746 143 H HA 0.452 5.017 4.556 0.015 0.000 0.269 143 H C 0.678 176.040 175.328 0.058 0.000 1.248 143 H CA -0.529 55.584 56.048 0.108 0.000 1.258 143 H CB 0.627 30.478 29.762 0.147 0.000 1.441 143 H HN 0.224 nan 8.280 nan 0.000 0.508 144 Q N 1.513 121.291 119.800 -0.036 0.000 2.356 144 Q HA 0.022 4.372 4.340 0.016 0.000 0.205 144 Q C -0.364 175.025 176.000 -1.017 0.000 0.901 144 Q CA 0.280 55.830 55.803 -0.422 0.000 0.938 144 Q CB 0.596 29.144 28.738 -0.316 0.000 1.081 144 Q HN 0.571 nan 8.270 nan 0.000 0.517 145 W N 1.065 122.004 121.300 -0.601 0.000 2.349 145 W HA 0.368 5.043 4.660 0.026 0.000 0.309 145 W C -0.659 175.602 176.519 -0.431 0.000 1.083 145 W CA -0.589 56.446 57.345 -0.516 0.000 1.224 145 W CB 0.626 29.958 29.460 -0.214 0.000 1.256 145 W HN -0.104 nan 8.180 nan 0.000 0.461 146 Y N 1.092 121.465 120.300 0.121 0.000 2.524 146 Y HA 0.716 5.275 4.550 0.015 0.000 0.344 146 Y C 0.230 176.137 175.900 0.012 0.000 1.012 146 Y CA -1.991 56.133 58.100 0.039 0.000 1.068 146 Y CB 1.762 40.202 38.460 -0.033 0.000 1.249 146 Y HN 0.060 nan 8.280 nan 0.000 0.468 147 T N 2.175 116.809 114.554 0.133 0.000 2.937 147 T HA 0.558 4.917 4.350 0.016 0.000 0.297 147 T C -1.201 173.477 174.700 -0.038 0.000 0.991 147 T CA -0.566 61.539 62.100 0.009 0.000 0.990 147 T CB 1.002 69.838 68.868 -0.054 0.000 0.991 147 T HN 0.367 nan 8.240 nan 0.000 0.440 148 V N 5.493 125.389 119.914 -0.030 0.000 2.513 148 V HA 0.655 4.784 4.120 0.016 0.000 0.299 148 V C -0.510 175.587 176.094 0.005 0.000 1.035 148 V CA -0.725 61.553 62.300 -0.038 0.000 0.889 148 V CB 1.604 33.440 31.823 0.022 0.000 0.988 148 V HN 0.700 nan 8.190 nan 0.000 0.440 149 L N 4.642 125.870 121.223 0.009 0.000 2.422 149 L HA 0.638 4.988 4.340 0.016 0.000 0.264 149 L C -1.233 175.664 176.870 0.045 0.000 0.984 149 L CA -0.674 54.185 54.840 0.032 0.000 0.819 149 L CB 2.568 44.612 42.059 -0.025 0.000 1.330 149 L HN 0.723 nan 8.230 nan 0.000 0.410 150 D N 3.405 123.833 120.400 0.047 0.000 2.391 150 D HA 0.399 5.049 4.640 0.016 0.000 0.245 150 D C -0.718 175.578 176.300 -0.005 0.000 1.069 150 D CA -0.535 53.474 54.000 0.014 0.000 0.831 150 D CB 2.380 43.178 40.800 -0.004 0.000 1.204 150 D HN 0.307 nan 8.370 nan 0.000 0.503 151 L N 1.281 122.478 121.223 -0.044 0.000 2.331 151 L HA 0.204 4.554 4.340 0.016 0.000 0.278 151 L C 0.646 177.453 176.870 -0.105 0.000 1.106 151 L CA -0.640 54.174 54.840 -0.043 0.000 0.824 151 L CB 0.630 42.678 42.059 -0.018 0.000 1.142 151 L HN 0.235 nan 8.230 nan 0.000 0.443 152 K N 3.124 123.496 120.400 -0.046 0.000 2.276 152 K HA 0.061 4.390 4.320 0.016 0.000 0.283 152 K C -0.106 176.417 176.600 -0.129 0.000 1.044 152 K CA 0.013 56.252 56.287 -0.080 0.000 0.944 152 K CB 0.317 32.817 32.500 -0.000 0.000 1.012 152 K HN 0.497 nan 8.250 nan 0.000 0.472 153 D N 3.140 123.386 120.400 -0.257 0.000 2.686 153 D HA -0.246 4.403 4.640 0.016 0.000 0.235 153 D C 0.581 176.684 176.300 -0.327 0.000 1.160 153 D CA 0.926 54.706 54.000 -0.368 0.000 0.645 153 D CB -0.976 39.719 40.800 -0.174 0.000 1.039 153 D HN 0.643 nan 8.370 nan 0.000 0.423 154 A N 0.013 122.526 122.820 -0.512 0.000 1.873 154 A HA -0.239 4.091 4.320 0.016 0.000 0.218 154 A C 1.912 179.310 177.584 -0.309 0.000 1.193 154 A CA 1.482 53.136 52.037 -0.638 0.000 0.629 154 A CB -0.528 17.540 19.000 -1.552 0.000 0.826 154 A HN 0.297 nan 8.150 nan 0.000 0.447 155 F N -0.744 118.935 119.950 -0.452 0.000 2.120 155 F HA -0.163 4.374 4.527 0.016 0.000 0.300 155 F C 2.021 177.901 175.800 0.133 0.000 1.095 155 F CA 0.527 58.437 58.000 -0.151 0.000 1.249 155 F CB -1.476 37.384 39.000 -0.233 0.000 0.995 155 F HN 0.230 nan 8.300 nan 0.000 0.480 156 F N -0.875 119.152 119.950 0.128 0.000 2.546 156 F HA -0.092 4.445 4.527 0.018 0.000 0.298 156 F C 2.353 178.221 175.800 0.113 0.000 1.120 156 F CA -0.239 57.822 58.000 0.102 0.000 1.456 156 F CB -1.822 37.227 39.000 0.081 0.000 1.088 156 F HN 0.022 nan 8.300 nan 0.000 0.572 157 C N -0.172 119.325 119.300 0.330 0.000 2.481 157 C HA 0.091 4.561 4.460 0.016 0.000 0.275 157 C C 1.382 176.498 174.990 0.209 0.000 1.419 157 C CA -0.144 59.017 59.018 0.239 0.000 1.773 157 C CB -1.183 26.727 27.740 0.282 0.000 1.862 157 C HN 0.010 nan 8.230 nan 0.000 0.530 158 L N 1.694 123.085 121.223 0.281 0.000 2.275 158 L HA 0.363 4.713 4.340 0.016 0.000 0.288 158 L C 0.254 177.210 176.870 0.143 0.000 1.046 158 L CA -0.140 54.824 54.840 0.207 0.000 0.805 158 L CB 0.551 42.761 42.059 0.251 0.000 1.193 158 L HN 0.239 nan 8.230 nan 0.000 0.426 159 R N 2.837 123.393 120.500 0.093 0.000 2.615 159 R HA 0.523 4.873 4.340 0.016 0.000 0.270 159 R C -0.676 175.662 176.300 0.065 0.000 1.081 159 R CA -0.567 55.571 56.100 0.065 0.000 1.154 159 R CB 1.004 31.325 30.300 0.036 0.000 1.063 159 R HN 0.490 nan 8.270 nan 0.000 0.519 160 L N 1.773 123.028 121.223 0.054 0.000 2.307 160 L HA 0.264 4.614 4.340 0.016 0.000 0.284 160 L C -0.073 176.851 176.870 0.091 0.000 1.023 160 L CA -0.752 54.131 54.840 0.072 0.000 0.810 160 L CB 1.401 43.495 42.059 0.059 0.000 1.231 160 L HN 0.633 nan 8.230 nan 0.000 0.423 161 H N 5.637 124.725 119.070 0.030 0.000 2.848 161 H HA 0.053 4.619 4.556 0.016 0.000 0.341 161 H C -1.449 173.891 175.328 0.021 0.000 1.060 161 H CA -0.776 55.286 56.048 0.023 0.000 1.444 161 H CB 1.195 30.969 29.762 0.020 0.000 1.446 161 H HN 0.330 nan 8.280 nan 0.000 0.583 162 P HA -0.229 nan 4.420 nan 0.000 0.219 162 P C 1.109 178.506 177.300 0.162 0.000 1.144 162 P CA 1.853 64.994 63.100 0.068 0.000 0.806 162 P CB 0.010 31.694 31.700 -0.028 0.000 0.771 163 T N -4.226 110.529 114.554 0.334 0.000 2.951 163 T HA 0.034 4.393 4.350 0.016 0.000 0.268 163 T C 1.873 176.602 174.700 0.047 0.000 1.073 163 T CA 1.062 63.251 62.100 0.149 0.000 1.134 163 T CB -0.801 68.101 68.868 0.056 0.000 0.884 163 T HN 0.010 nan 8.240 nan 0.000 0.479 164 S N 0.840 116.575 115.700 0.057 0.000 2.503 164 S HA 0.145 4.625 4.470 0.016 0.000 0.215 164 S C 1.996 176.584 174.600 -0.020 0.000 1.003 164 S CA -0.197 57.984 58.200 -0.032 0.000 0.910 164 S CB -0.097 63.108 63.200 0.010 0.000 0.790 164 S HN 0.524 nan 8.310 nan 0.000 0.514 165 Q N 1.260 121.102 119.800 0.069 0.000 2.112 165 Q HA -0.116 4.234 4.340 0.016 0.000 0.206 165 Q C -0.871 175.160 176.000 0.053 0.000 0.987 165 Q CA 1.644 57.519 55.803 0.121 0.000 0.858 165 Q CB -1.214 27.577 28.738 0.088 0.000 0.905 165 Q HN 0.408 nan 8.270 nan 0.000 0.420 166 P HA -0.177 nan 4.420 nan 0.000 0.220 166 P C 0.829 177.966 177.300 -0.271 0.000 1.144 166 P CA 1.094 64.161 63.100 -0.056 0.000 0.800 166 P CB -0.061 31.653 31.700 0.023 0.000 0.772 167 L N -2.598 118.201 121.223 -0.707 0.000 2.079 167 L HA -0.150 4.200 4.340 0.016 0.000 0.210 167 L C 1.421 177.737 176.870 -0.923 0.000 1.081 167 L CA 1.469 55.464 54.840 -1.409 0.000 0.752 167 L CB -0.861 40.100 42.059 -1.831 0.000 0.896 167 L HN -0.022 nan 8.230 nan 0.000 0.433 168 F N 0.033 119.895 119.950 -0.147 0.000 2.660 168 F HA 0.351 4.887 4.527 0.016 0.000 0.297 168 F C 1.274 177.243 175.800 0.281 0.000 1.132 168 F CA -0.668 57.385 58.000 0.089 0.000 1.372 168 F CB -0.738 38.342 39.000 0.133 0.000 1.003 168 F HN -0.127 nan 8.300 nan 0.000 0.524 169 A N 1.204 124.179 122.820 0.257 0.000 2.425 169 A HA 0.497 4.827 4.320 0.016 0.000 0.242 169 A C -0.365 177.394 177.584 0.293 0.000 1.077 169 A CA 0.081 52.226 52.037 0.180 0.000 0.781 169 A CB -0.085 18.966 19.000 0.086 0.000 1.020 169 A HN 0.406 nan 8.150 nan 0.000 0.494 170 F N -1.467 118.544 119.950 0.102 0.000 2.711 170 F HA 0.687 5.224 4.527 0.017 0.000 0.313 170 F C -0.652 175.200 175.800 0.087 0.000 1.141 170 F CA -1.121 56.937 58.000 0.098 0.000 0.941 170 F CB 1.036 40.108 39.000 0.120 0.000 1.349 170 F HN 0.556 nan 8.300 nan 0.000 0.464 171 E N 1.537 121.924 120.200 0.312 0.000 2.266 171 E HA 0.202 4.562 4.350 0.016 0.000 0.277 171 E C -1.697 175.146 176.600 0.405 0.000 1.018 171 E CA -0.635 55.888 56.400 0.205 0.000 0.840 171 E CB 2.072 31.859 29.700 0.145 0.000 1.082 171 E HN 0.675 nan 8.360 nan 0.000 0.395 172 W N 3.830 125.141 121.300 0.017 0.000 3.211 172 W HA 0.384 5.054 4.660 0.017 0.000 0.335 172 W C -1.490 175.032 176.519 0.004 0.000 1.113 172 W CA -0.508 56.870 57.345 0.054 0.000 1.235 172 W CB 1.354 30.837 29.460 0.039 0.000 1.365 172 W HN 0.524 nan 8.180 nan 0.000 0.476 173 R N 3.843 123.860 120.500 -0.806 0.000 2.651 173 R HA 0.331 4.681 4.340 0.016 0.000 0.278 173 R C -1.593 174.165 176.300 -0.904 0.000 1.010 173 R CA -0.805 54.884 56.100 -0.684 0.000 0.896 173 R CB 2.466 32.572 30.300 -0.322 0.000 1.211 173 R HN 0.345 nan 8.270 nan 0.000 0.456 174 D N 2.919 122.970 120.400 -0.582 0.000 2.333 174 D HA 0.150 4.799 4.640 0.016 0.000 0.225 174 D C -2.216 173.962 176.300 -0.204 0.000 1.345 174 D CA -1.515 52.243 54.000 -0.404 0.000 0.971 174 D CB 1.999 42.569 40.800 -0.383 0.000 1.451 174 D HN 0.080 nan 8.370 nan 0.000 0.561 175 P HA -0.188 nan 4.420 nan 0.000 0.211 175 P C -0.113 177.148 177.300 -0.066 0.000 0.906 175 P CA 1.381 64.424 63.100 -0.095 0.000 1.017 175 P CB 0.202 31.855 31.700 -0.078 0.000 0.717 176 E N -1.149 119.022 120.200 -0.048 0.000 2.346 176 E HA 0.117 4.477 4.350 0.016 0.000 0.317 176 E C 0.841 177.432 176.600 -0.015 0.000 1.404 176 E CA -0.058 56.326 56.400 -0.027 0.000 1.534 176 E CB -0.508 29.180 29.700 -0.019 0.000 1.309 176 E HN 0.291 nan 8.360 nan 0.000 0.499 177 M N -1.327 118.264 119.600 -0.014 0.000 2.330 177 M HA 0.190 4.680 4.480 0.016 0.000 0.207 177 M C 1.008 177.324 176.300 0.025 0.000 1.622 177 M CA 1.051 56.362 55.300 0.018 0.000 1.045 177 M CB 1.196 33.817 32.600 0.035 0.000 1.461 177 M HN 0.410 nan 8.290 nan 0.000 0.564 178 G N 1.382 110.187 108.800 0.009 0.000 3.468 178 G HA2 0.100 4.070 3.960 0.016 0.000 0.219 178 G HA3 0.100 4.070 3.960 0.016 0.000 0.219 178 G C -0.048 174.856 174.900 0.007 0.000 0.968 178 G CA 0.086 45.193 45.100 0.013 0.000 0.851 178 G HN 0.538 nan 8.290 nan 0.000 0.524 179 I N -2.024 118.548 120.570 0.003 0.000 3.102 179 I HA 0.871 5.051 4.170 0.016 0.000 0.310 179 I C -1.067 175.012 176.117 -0.064 0.000 1.246 179 I CA -1.190 60.105 61.300 -0.007 0.000 0.979 179 I CB 2.200 40.225 38.000 0.041 0.000 1.267 179 I HN 0.171 nan 8.210 nan 0.000 0.451 180 S N 1.749 117.414 115.700 -0.058 0.000 2.614 180 S HA 0.838 5.318 4.470 0.016 0.000 0.259 180 S C -0.563 174.005 174.600 -0.053 0.000 1.118 180 S CA 0.404 58.550 58.200 -0.091 0.000 1.065 180 S CB 0.749 63.892 63.200 -0.095 0.000 1.121 180 S HN 1.636 nan 8.310 nan 0.000 0.458 181 G N 3.465 112.241 108.800 -0.040 0.000 2.512 181 G HA2 0.255 4.225 3.960 0.016 0.000 0.181 181 G HA3 0.255 4.225 3.960 0.016 0.000 0.181 181 G C -1.823 173.058 174.900 -0.032 0.000 1.173 181 G CA -0.639 44.444 45.100 -0.030 0.000 0.988 181 G HN 0.657 nan 8.290 nan 0.000 0.485 182 Q N -0.304 119.457 119.800 -0.065 0.000 2.226 182 Q HA 0.771 5.121 4.340 0.016 0.000 0.256 182 Q C -0.656 175.194 176.000 -0.250 0.000 0.962 182 Q CA -0.451 55.267 55.803 -0.142 0.000 0.887 182 Q CB 2.166 30.846 28.738 -0.098 0.000 1.282 182 Q HN 0.436 nan 8.270 nan 0.000 0.449 183 L N -0.031 120.870 121.223 -0.536 0.000 2.327 183 L HA 0.761 5.111 4.340 0.016 0.000 0.258 183 L C -0.307 176.123 176.870 -0.734 0.000 1.024 183 L CA -0.677 53.770 54.840 -0.655 0.000 0.825 183 L CB 2.558 44.089 42.059 -0.880 0.000 1.386 183 L HN 0.589 nan 8.230 nan 0.000 0.417 184 T N -1.066 113.183 114.554 -0.508 0.000 2.769 184 T HA 0.496 4.855 4.350 0.016 0.000 0.306 184 T C -2.096 172.430 174.700 -0.291 0.000 1.400 184 T CA -0.458 61.477 62.100 -0.275 0.000 1.007 184 T CB 0.964 69.817 68.868 -0.026 0.000 1.392 184 T HN 0.378 nan 8.240 nan 0.000 0.500 185 W N 1.251 122.571 121.300 0.033 0.000 2.381 185 W HA 0.473 5.143 4.660 0.017 0.000 0.329 185 W C 1.505 177.983 176.519 -0.069 0.000 1.157 185 W CA -0.291 57.021 57.345 -0.055 0.000 1.240 185 W CB 0.740 30.133 29.460 -0.112 0.000 1.199 185 W HN 0.751 nan 8.180 nan 0.000 0.579 186 T N -1.704 112.923 114.554 0.121 0.000 3.054 186 T HA 0.343 4.703 4.350 0.016 0.000 0.255 186 T C 0.475 175.207 174.700 0.053 0.000 1.035 186 T CA -0.288 61.844 62.100 0.053 0.000 0.941 186 T CB 0.065 68.931 68.868 -0.002 0.000 1.026 186 T HN 0.195 nan 8.240 nan 0.000 0.533 187 R N 0.268 120.812 120.500 0.074 0.000 2.888 187 R HA 0.544 4.894 4.340 0.016 0.000 0.266 187 R C -1.066 175.238 176.300 0.007 0.000 1.020 187 R CA -1.388 54.751 56.100 0.064 0.000 0.963 187 R CB 0.838 31.184 30.300 0.077 0.000 1.197 187 R HN 0.140 nan 8.270 nan 0.000 0.481 188 L N 4.926 126.171 121.223 0.037 0.000 2.584 188 L HA 0.119 4.469 4.340 0.016 0.000 0.272 188 L C -1.958 174.847 176.870 -0.108 0.000 1.195 188 L CA -0.511 54.273 54.840 -0.093 0.000 0.920 188 L CB 0.088 42.153 42.059 0.011 0.000 1.173 188 L HN 0.374 nan 8.230 nan 0.000 0.489 189 P HA 0.154 nan 4.420 nan 0.000 0.281 189 P C -1.217 175.892 177.300 -0.318 0.000 1.264 189 P CA -0.776 61.945 63.100 -0.631 0.000 0.824 189 P CB 0.914 31.817 31.700 -1.329 0.000 1.092 190 Q N -0.128 119.519 119.800 -0.256 0.000 2.354 190 Q HA 0.335 4.684 4.340 0.016 0.000 0.244 190 Q C 1.390 177.339 176.000 -0.085 0.000 0.969 190 Q CA 0.866 56.633 55.803 -0.061 0.000 0.885 190 Q CB 0.226 28.905 28.738 -0.099 0.000 1.241 190 Q HN 0.936 nan 8.270 nan 0.000 0.461 191 G N 1.510 110.313 108.800 0.004 0.000 2.225 191 G HA2 -0.298 3.672 3.960 0.016 0.000 0.254 191 G HA3 -0.298 3.672 3.960 0.016 0.000 0.254 191 G C -0.262 174.699 174.900 0.103 0.000 0.988 191 G CA 0.069 45.190 45.100 0.034 0.000 0.625 191 G HN 0.497 nan 8.290 nan 0.000 0.527 192 F N 3.322 123.190 119.950 -0.137 0.000 2.424 192 F HA 0.503 5.040 4.527 0.017 0.000 0.356 192 F C 1.827 177.556 175.800 -0.120 0.000 1.110 192 F CA -1.042 56.896 58.000 -0.105 0.000 1.161 192 F CB 0.869 39.727 39.000 -0.238 0.000 1.115 192 F HN 0.274 nan 8.300 nan 0.000 0.507 193 K N 2.476 122.655 120.400 -0.368 0.000 2.218 193 K HA -0.227 4.103 4.320 0.016 0.000 0.205 193 K C 0.592 176.810 176.600 -0.636 0.000 1.046 193 K CA 2.032 58.068 56.287 -0.418 0.000 0.933 193 K CB -0.238 32.108 32.500 -0.258 0.000 0.728 193 K HN 0.434 nan 8.250 nan 0.000 0.454 194 N N 0.295 118.247 118.700 -1.248 0.000 2.336 194 N HA 0.076 4.825 4.740 0.016 0.000 0.189 194 N C 0.856 176.007 175.510 -0.598 0.000 1.113 194 N CA 0.337 52.873 53.050 -0.855 0.000 0.858 194 N CB 0.506 38.510 38.487 -0.805 0.000 0.970 194 N HN 0.196 nan 8.380 nan 0.000 0.471 195 S N 1.513 116.808 115.700 -0.675 0.000 2.359 195 S HA -0.056 4.424 4.470 0.016 0.000 0.224 195 S C -0.650 173.558 174.600 -0.654 0.000 1.035 195 S CA 1.135 58.858 58.200 -0.794 0.000 1.018 195 S CB -0.917 61.374 63.200 -1.516 0.000 0.876 195 S HN 0.293 nan 8.310 nan 0.000 0.448 196 P HA -0.087 nan 4.420 nan 0.000 0.214 196 P C 1.544 178.842 177.300 -0.003 0.000 1.163 196 P CA 1.479 64.585 63.100 0.010 0.000 0.889 196 P CB -0.269 31.439 31.700 0.013 0.000 0.790 197 T N -0.361 114.136 114.554 -0.096 0.000 2.674 197 T HA -0.102 4.258 4.350 0.016 0.000 0.265 197 T C 1.790 176.468 174.700 -0.037 0.000 1.039 197 T CA 1.109 63.163 62.100 -0.075 0.000 1.150 197 T CB -1.036 67.770 68.868 -0.103 0.000 0.864 197 T HN 0.019 nan 8.240 nan 0.000 0.427 198 L N -0.126 121.063 121.223 -0.058 0.000 2.043 198 L HA -0.108 4.242 4.340 0.016 0.000 0.212 198 L C 2.296 179.195 176.870 0.049 0.000 1.075 198 L CA 1.547 56.381 54.840 -0.009 0.000 0.752 198 L CB -0.550 41.505 42.059 -0.006 0.000 0.891 198 L HN 0.223 nan 8.230 nan 0.000 0.432 199 F N 1.004 120.944 119.950 -0.016 0.000 2.146 199 F HA -0.229 4.307 4.527 0.015 0.000 0.298 199 F C 2.172 177.995 175.800 0.038 0.000 1.096 199 F CA 1.878 59.924 58.000 0.076 0.000 1.275 199 F CB -0.163 38.973 39.000 0.227 0.000 1.008 199 F HN 0.098 nan 8.300 nan 0.000 0.480 200 D N -0.064 120.381 120.400 0.075 0.000 2.117 200 D HA -0.195 4.455 4.640 0.016 0.000 0.197 200 D C 2.040 178.335 176.300 -0.007 0.000 0.987 200 D CA 1.766 55.760 54.000 -0.011 0.000 0.829 200 D CB -0.091 40.714 40.800 0.008 0.000 0.961 200 D HN 0.475 nan 8.370 nan 0.000 0.460 201 E N 0.010 120.208 120.200 -0.003 0.000 2.077 201 E HA -0.162 4.197 4.350 0.016 0.000 0.193 201 E C 2.182 178.767 176.600 -0.024 0.000 0.989 201 E CA 0.916 57.323 56.400 0.013 0.000 0.800 201 E CB -0.190 29.503 29.700 -0.012 0.000 0.746 201 E HN 0.343 nan 8.360 nan 0.000 0.452 202 A N 1.516 124.273 122.820 -0.106 0.000 1.877 202 A HA -0.181 4.149 4.320 0.016 0.000 0.216 202 A C 2.205 179.677 177.584 -0.187 0.000 1.186 202 A CA 1.185 53.150 52.037 -0.119 0.000 0.620 202 A CB -0.616 18.312 19.000 -0.120 0.000 0.822 202 A HN 0.219 nan 8.150 nan 0.000 0.443 203 L N -1.015 119.937 121.223 -0.451 0.000 2.131 203 L HA -0.152 4.197 4.340 0.016 0.000 0.210 203 L C 2.296 178.979 176.870 -0.311 0.000 1.092 203 L CA 1.987 56.503 54.840 -0.540 0.000 0.759 203 L CB -0.747 40.799 42.059 -0.854 0.000 0.903 203 L HN 0.509 nan 8.230 nan 0.000 0.435 204 H N -0.218 118.733 119.070 -0.197 0.000 2.357 204 H HA -0.048 4.518 4.556 0.016 0.000 0.301 204 H C 2.365 177.654 175.328 -0.064 0.000 1.082 204 H CA 1.642 57.627 56.048 -0.105 0.000 1.342 204 H CB 0.234 29.949 29.762 -0.079 0.000 1.389 204 H HN 0.373 nan 8.280 nan 0.000 0.511 205 R N 0.221 120.759 120.500 0.063 0.000 2.075 205 R HA -0.096 4.254 4.340 0.016 0.000 0.232 205 R C 1.770 178.092 176.300 0.037 0.000 1.126 205 R CA 1.263 57.390 56.100 0.045 0.000 0.963 205 R CB 0.011 30.328 30.300 0.029 0.000 0.858 205 R HN 0.264 nan 8.270 nan 0.000 0.435 206 D N 0.550 120.960 120.400 0.017 0.000 2.219 206 D HA -0.076 4.573 4.640 0.016 0.000 0.205 206 D C 1.526 177.843 176.300 0.030 0.000 0.970 206 D CA 1.004 55.031 54.000 0.045 0.000 0.851 206 D CB 0.169 41.040 40.800 0.118 0.000 0.943 206 D HN 0.201 nan 8.370 nan 0.000 0.488 207 L N -0.083 121.131 121.223 -0.015 0.000 2.640 207 L HA 0.274 4.624 4.340 0.016 0.000 0.230 207 L C 2.124 179.065 176.870 0.118 0.000 1.123 207 L CA -0.156 54.690 54.840 0.011 0.000 0.900 207 L CB 0.112 42.099 42.059 -0.119 0.000 1.146 207 L HN -0.107 nan 8.230 nan 0.000 0.484 208 A N 0.775 123.656 122.820 0.102 0.000 1.859 208 A HA -0.256 4.074 4.320 0.016 0.000 0.217 208 A C 1.884 179.544 177.584 0.126 0.000 1.198 208 A CA 2.138 54.243 52.037 0.113 0.000 0.629 208 A CB -0.455 18.595 19.000 0.083 0.000 0.830 208 A HN 0.343 nan 8.150 nan 0.000 0.446 209 D N -1.149 119.322 120.400 0.118 0.000 2.133 209 D HA -0.192 4.458 4.640 0.016 0.000 0.195 209 D C 1.622 178.016 176.300 0.157 0.000 0.997 209 D CA 1.567 55.632 54.000 0.109 0.000 0.840 209 D CB -0.501 40.359 40.800 0.101 0.000 0.947 209 D HN 0.481 nan 8.370 nan 0.000 0.452 210 F N 1.977 121.975 119.950 0.081 0.000 2.120 210 F HA -0.226 4.310 4.527 0.015 0.000 0.300 210 F C 2.381 178.300 175.800 0.198 0.000 1.095 210 F CA 1.597 59.691 58.000 0.156 0.000 1.249 210 F CB -0.018 39.022 39.000 0.066 0.000 0.995 210 F HN -0.173 nan 8.300 nan 0.000 0.480 211 R N -0.238 120.383 120.500 0.201 0.000 2.070 211 R HA -0.155 4.195 4.340 0.016 0.000 0.233 211 R C 2.062 178.358 176.300 -0.007 0.000 1.137 211 R CA 1.832 57.984 56.100 0.086 0.000 0.945 211 R CB -0.693 29.682 30.300 0.125 0.000 0.845 211 R HN 0.262 nan 8.270 nan 0.000 0.430 212 I N 1.186 121.757 120.570 0.002 0.000 2.361 212 I HA -0.231 3.949 4.170 0.016 0.000 0.251 212 I C 2.070 178.122 176.117 -0.109 0.000 1.133 212 I CA 1.481 62.760 61.300 -0.034 0.000 1.413 212 I CB -0.326 37.666 38.000 -0.013 0.000 1.073 212 I HN 0.099 nan 8.210 nan 0.000 0.424 213 Q N -0.371 119.324 119.800 -0.175 0.000 2.432 213 Q HA 0.035 4.385 4.340 0.016 0.000 0.205 213 Q C 0.280 175.831 176.000 -0.749 0.000 0.945 213 Q CA 0.864 56.431 55.803 -0.394 0.000 0.924 213 Q CB -0.135 28.368 28.738 -0.392 0.000 1.016 213 Q HN 0.610 nan 8.270 nan 0.000 0.503 214 H N -0.036 118.862 119.070 -0.288 0.000 2.616 214 H HA 0.168 4.734 4.556 0.017 0.000 0.229 214 H C -1.691 173.542 175.328 -0.159 0.000 1.418 214 H CA -1.393 54.483 56.048 -0.286 0.000 1.248 214 H CB 1.076 30.503 29.762 -0.559 0.000 1.822 214 H HN 0.047 nan 8.280 nan 0.000 0.522 215 P HA -0.142 nan 4.420 nan 0.000 0.223 215 P C 0.933 178.261 177.300 0.047 0.000 1.144 215 P CA 1.094 64.193 63.100 -0.002 0.000 0.783 215 P CB 0.310 31.999 31.700 -0.018 0.000 0.771 216 D N -0.946 119.492 120.400 0.062 0.000 2.340 216 D HA 0.016 4.665 4.640 0.016 0.000 0.220 216 D C 0.551 176.983 176.300 0.219 0.000 1.039 216 D CA 0.106 54.178 54.000 0.119 0.000 0.866 216 D CB -0.113 40.724 40.800 0.062 0.000 0.913 216 D HN 0.237 nan 8.370 nan 0.000 0.523 217 L N 0.542 121.864 121.223 0.165 0.000 2.342 217 L HA 0.401 4.751 4.340 0.016 0.000 0.271 217 L C -0.315 176.615 176.870 0.100 0.000 1.008 217 L CA -1.145 53.805 54.840 0.184 0.000 0.818 217 L CB 2.504 44.629 42.059 0.109 0.000 1.296 217 L HN -0.174 nan 8.230 nan 0.000 0.427 218 I N 3.322 123.929 120.570 0.062 0.000 2.354 218 I HA 0.331 4.510 4.170 0.016 0.000 0.292 218 I C -0.593 175.544 176.117 0.032 0.000 0.989 218 I CA -0.490 60.788 61.300 -0.037 0.000 1.188 218 I CB 1.754 39.636 38.000 -0.196 0.000 1.342 218 I HN 0.310 nan 8.210 nan 0.000 0.457 219 L N 8.125 129.376 121.223 0.045 0.000 2.316 219 L HA 0.516 4.866 4.340 0.016 0.000 0.280 219 L C -1.216 175.658 176.870 0.008 0.000 1.006 219 L CA -0.374 54.493 54.840 0.045 0.000 0.836 219 L CB 1.158 43.294 42.059 0.129 0.000 1.221 219 L HN 0.294 nan 8.230 nan 0.000 0.418 220 L N 5.159 126.357 121.223 -0.043 0.000 2.289 220 L HA 0.604 4.954 4.340 0.016 0.000 0.285 220 L C -0.236 176.662 176.870 0.047 0.000 1.049 220 L CA 0.191 55.037 54.840 0.010 0.000 0.804 220 L CB 1.575 43.623 42.059 -0.019 0.000 1.195 220 L HN 0.768 nan 8.230 nan 0.000 0.428 221 Q N 3.399 123.261 119.800 0.103 0.000 2.271 221 Q HA 0.416 4.766 4.340 0.016 0.000 0.268 221 Q C -1.851 174.253 176.000 0.173 0.000 1.021 221 Q CA -0.846 55.003 55.803 0.076 0.000 0.802 221 Q CB 1.814 30.445 28.738 -0.179 0.000 1.282 221 Q HN 0.532 nan 8.270 nan 0.000 0.431 222 Y N 5.138 125.502 120.300 0.107 0.000 2.402 222 Y HA 0.412 4.977 4.550 0.024 0.000 0.325 222 Y C 0.230 176.178 175.900 0.080 0.000 1.009 222 Y CA -0.115 58.036 58.100 0.085 0.000 1.278 222 Y CB 0.489 38.970 38.460 0.035 0.000 1.105 222 Y HN 0.782 nan 8.280 nan 0.000 0.476 223 V N 1.758 121.595 119.914 -0.128 0.000 0.685 223 V HA -0.492 3.638 4.120 0.016 0.000 0.092 223 V C 1.020 177.273 176.094 0.264 0.000 0.864 223 V CA 2.097 64.450 62.300 0.088 0.000 3.115 223 V CB -1.085 30.740 31.823 0.003 0.000 0.240 223 V HN 0.858 nan 8.190 nan 0.000 0.180 224 D N 0.646 121.098 120.400 0.087 0.000 2.402 224 D HA 0.176 4.825 4.640 0.016 0.000 0.216 224 D C -0.111 176.202 176.300 0.023 0.000 1.128 224 D CA 0.188 54.186 54.000 -0.002 0.000 0.833 224 D CB -0.088 40.496 40.800 -0.360 0.000 0.971 224 D HN 0.689 nan 8.370 nan 0.000 0.503 225 D N 0.899 121.364 120.400 0.108 0.000 2.308 225 D HA 0.383 5.033 4.640 0.016 0.000 0.242 225 D C -0.088 176.396 176.300 0.307 0.000 1.059 225 D CA -0.349 53.757 54.000 0.176 0.000 0.830 225 D CB 2.360 43.231 40.800 0.120 0.000 1.161 225 D HN 0.102 nan 8.370 nan 0.000 0.494 226 L N 1.877 123.228 121.223 0.213 0.000 2.342 226 L HA 0.614 4.963 4.340 0.016 0.000 0.271 226 L C -0.558 176.192 176.870 -0.201 0.000 1.008 226 L CA -0.960 53.904 54.840 0.039 0.000 0.818 226 L CB 2.486 44.499 42.059 -0.078 0.000 1.296 226 L HN 0.113 nan 8.230 nan 0.000 0.427 227 L N 3.168 124.142 121.223 -0.415 0.000 2.439 227 L HA 0.579 4.929 4.340 0.016 0.000 0.270 227 L C -1.734 174.986 176.870 -0.250 0.000 0.972 227 L CA -0.592 53.915 54.840 -0.555 0.000 0.836 227 L CB 1.980 43.322 42.059 -1.195 0.000 1.255 227 L HN 0.468 nan 8.230 nan 0.000 0.404 228 L N 5.138 126.293 121.223 -0.113 0.000 2.322 228 L HA 0.892 5.241 4.340 0.016 0.000 0.281 228 L C -0.586 176.362 176.870 0.130 0.000 1.014 228 L CA -0.077 54.770 54.840 0.013 0.000 0.815 228 L CB 1.668 43.742 42.059 0.024 0.000 1.247 228 L HN 0.678 nan 8.230 nan 0.000 0.421 229 A N 4.171 127.104 122.820 0.188 0.000 2.343 229 A HA 0.963 5.293 4.320 0.016 0.000 0.316 229 A C -0.847 176.970 177.584 0.389 0.000 1.104 229 A CA -0.012 52.233 52.037 0.347 0.000 0.768 229 A CB 1.295 20.520 19.000 0.374 0.000 1.213 229 A HN 1.019 nan 8.150 nan 0.000 0.456 230 A N 0.857 123.866 122.820 0.315 0.000 2.387 230 A HA 0.747 5.077 4.320 0.016 0.000 0.303 230 A C 0.882 178.454 177.584 -0.020 0.000 1.145 230 A CA 0.195 52.340 52.037 0.180 0.000 0.801 230 A CB 0.666 19.721 19.000 0.092 0.000 1.342 230 A HN 1.532 nan 8.150 nan 0.000 0.440 231 T N -1.676 112.735 114.554 -0.238 0.000 3.169 231 T HA 0.399 4.758 4.350 0.016 0.000 0.250 231 T C 0.421 175.081 174.700 -0.067 0.000 1.111 231 T CA 0.692 62.631 62.100 -0.269 0.000 1.010 231 T CB -1.019 67.653 68.868 -0.326 0.000 0.984 231 T HN 1.938 nan 8.240 nan 0.000 0.537 232 S N -0.953 114.686 115.700 -0.102 0.000 2.633 232 S HA 0.278 4.757 4.470 0.016 0.000 0.271 232 S C 0.363 174.400 174.600 -0.938 0.000 1.112 232 S CA -0.505 57.456 58.200 -0.398 0.000 0.828 232 S CB 1.181 64.222 63.200 -0.266 0.000 1.086 232 S HN 0.139 nan 8.310 nan 0.000 0.461 233 E N -0.233 118.886 120.200 -1.801 0.000 2.160 233 E HA -0.160 4.200 4.350 0.016 0.000 0.195 233 E C 1.643 177.873 176.600 -0.616 0.000 0.991 233 E CA 1.434 56.852 56.400 -1.637 0.000 0.810 233 E CB -0.150 28.398 29.700 -1.921 0.000 0.742 233 E HN 0.546 nan 8.360 nan 0.000 0.466 234 L N 1.451 122.414 121.223 -0.434 0.000 2.027 234 L HA -0.150 4.199 4.340 0.016 0.000 0.206 234 L C 1.605 178.405 176.870 -0.117 0.000 1.074 234 L CA 1.972 56.690 54.840 -0.204 0.000 0.745 234 L CB -0.375 41.591 42.059 -0.155 0.000 0.898 234 L HN 0.103 nan 8.230 nan 0.000 0.433 235 D N -1.260 119.061 120.400 -0.131 0.000 2.178 235 D HA -0.213 4.436 4.640 0.016 0.000 0.202 235 D C 2.308 178.606 176.300 -0.004 0.000 0.974 235 D CA 1.444 55.416 54.000 -0.048 0.000 0.841 235 D CB -0.435 40.336 40.800 -0.049 0.000 0.953 235 D HN 0.496 nan 8.370 nan 0.000 0.478 236 C N 0.943 120.222 119.300 -0.035 0.000 2.440 236 C HA -0.099 4.371 4.460 0.016 0.000 0.278 236 C C 2.682 177.725 174.990 0.088 0.000 1.295 236 C CA 0.729 59.773 59.018 0.043 0.000 1.738 236 C CB -0.843 26.944 27.740 0.078 0.000 1.987 236 C HN 0.307 nan 8.230 nan 0.000 0.492 237 Q N -0.626 119.233 119.800 0.099 0.000 2.050 237 Q HA -0.205 4.145 4.340 0.016 0.000 0.202 237 Q C 2.440 178.628 176.000 0.314 0.000 0.980 237 Q CA 1.509 57.493 55.803 0.302 0.000 0.840 237 Q CB -0.210 28.660 28.738 0.220 0.000 0.898 237 Q HN 0.658 nan 8.270 nan 0.000 0.424 238 Q N -0.738 119.155 119.800 0.155 0.000 2.172 238 Q HA -0.057 4.293 4.340 0.016 0.000 0.200 238 Q C 2.083 178.156 176.000 0.121 0.000 0.964 238 Q CA 1.398 57.281 55.803 0.132 0.000 0.855 238 Q CB -0.392 28.396 28.738 0.083 0.000 0.918 238 Q HN 0.466 nan 8.270 nan 0.000 0.444 239 G N 0.091 108.946 108.800 0.092 0.000 2.408 239 G HA2 -0.200 3.769 3.960 0.016 0.000 0.217 239 G HA3 -0.200 3.769 3.960 0.016 0.000 0.217 239 G C 1.461 176.413 174.900 0.087 0.000 1.150 239 G CA 1.271 46.401 45.100 0.050 0.000 0.776 239 G HN 0.314 nan 8.290 nan 0.000 0.542 240 T N 0.613 115.225 114.554 0.097 0.000 2.777 240 T HA -0.063 4.296 4.350 0.016 0.000 0.266 240 T C 2.488 177.200 174.700 0.021 0.000 1.040 240 T CA 1.026 63.141 62.100 0.026 0.000 1.141 240 T CB -0.128 68.699 68.868 -0.069 0.000 0.868 240 T HN 0.234 nan 8.240 nan 0.000 0.444 241 R N 0.954 121.570 120.500 0.193 0.000 2.083 241 R HA -0.027 4.322 4.340 0.016 0.000 0.237 241 R C 2.817 178.986 176.300 -0.218 0.000 1.137 241 R CA 1.415 57.492 56.100 -0.038 0.000 0.951 241 R CB -0.506 29.942 30.300 0.246 0.000 0.851 241 R HN 0.367 nan 8.270 nan 0.000 0.434 242 A N 1.122 123.945 122.820 0.005 0.000 1.902 242 A HA -0.153 4.177 4.320 0.016 0.000 0.217 242 A C 2.066 179.669 177.584 0.031 0.000 1.181 242 A CA 1.015 53.103 52.037 0.085 0.000 0.623 242 A CB -0.445 18.630 19.000 0.124 0.000 0.818 242 A HN 0.231 nan 8.150 nan 0.000 0.443 243 L N -0.022 121.143 121.223 -0.097 0.000 1.994 243 L HA -0.119 4.231 4.340 0.016 0.000 0.208 243 L C 2.330 178.939 176.870 -0.435 0.000 1.071 243 L CA 1.807 56.345 54.840 -0.503 0.000 0.745 243 L CB -0.657 41.092 42.059 -0.517 0.000 0.892 243 L HN 0.410 nan 8.230 nan 0.000 0.431 244 L N -0.857 120.082 121.223 -0.473 0.000 2.042 244 L HA -0.259 4.090 4.340 0.016 0.000 0.210 244 L C 2.673 179.285 176.870 -0.429 0.000 1.076 244 L CA 1.584 56.077 54.840 -0.578 0.000 0.749 244 L CB -0.742 40.805 42.059 -0.852 0.000 0.893 244 L HN 0.408 nan 8.230 nan 0.000 0.432 245 Q N 0.108 119.665 119.800 -0.404 0.000 2.061 245 Q HA -0.194 4.156 4.340 0.016 0.000 0.204 245 Q C 2.084 178.079 176.000 -0.009 0.000 0.984 245 Q CA 2.671 58.460 55.803 -0.023 0.000 0.846 245 Q CB -0.506 28.307 28.738 0.124 0.000 0.902 245 Q HN 0.370 nan 8.270 nan 0.000 0.421 246 T N 0.739 115.260 114.554 -0.054 0.000 2.746 246 T HA -0.083 4.277 4.350 0.016 0.000 0.267 246 T C 1.726 176.401 174.700 -0.041 0.000 1.039 246 T CA 1.330 63.415 62.100 -0.025 0.000 1.142 246 T CB -0.240 68.597 68.868 -0.051 0.000 0.866 246 T HN 0.219 nan 8.240 nan 0.000 0.444 247 L N 0.557 121.711 121.223 -0.116 0.000 2.093 247 L HA 0.016 4.366 4.340 0.016 0.000 0.208 247 L C 2.974 179.855 176.870 0.019 0.000 1.085 247 L CA 1.277 56.099 54.840 -0.029 0.000 0.755 247 L CB -0.874 41.099 42.059 -0.142 0.000 0.904 247 L HN 0.346 nan 8.230 nan 0.000 0.435 248 G N -0.202 108.575 108.800 -0.038 0.000 2.421 248 G HA2 -0.268 3.702 3.960 0.016 0.000 0.216 248 G HA3 -0.268 3.702 3.960 0.016 0.000 0.216 248 G C 1.299 176.207 174.900 0.015 0.000 1.171 248 G CA 1.019 46.116 45.100 -0.005 0.000 0.775 248 G HN 0.438 nan 8.290 nan 0.000 0.543 249 N N 0.141 118.858 118.700 0.029 0.000 2.094 249 N HA -0.064 4.686 4.740 0.016 0.000 0.191 249 N C 2.144 177.658 175.510 0.007 0.000 1.023 249 N CA 0.779 53.847 53.050 0.029 0.000 0.857 249 N CB -0.206 38.309 38.487 0.046 0.000 1.013 249 N HN 0.227 nan 8.380 nan 0.000 0.426 250 L N -0.528 120.704 121.223 0.015 0.000 2.376 250 L HA 0.005 4.354 4.340 0.016 0.000 0.219 250 L C 1.455 178.206 176.870 -0.197 0.000 1.133 250 L CA 0.682 55.508 54.840 -0.022 0.000 0.816 250 L CB -0.219 41.921 42.059 0.134 0.000 0.933 250 L HN 0.407 nan 8.230 nan 0.000 0.449 251 G N -2.138 106.569 108.800 -0.154 0.000 2.163 251 G HA2 -0.263 3.706 3.960 0.016 0.000 0.213 251 G HA3 -0.263 3.706 3.960 0.016 0.000 0.213 251 G C -0.018 174.732 174.900 -0.250 0.000 0.991 251 G CA -0.497 44.479 45.100 -0.206 0.000 0.653 251 G HN 0.163 nan 8.290 nan 0.000 0.518 252 Y N 0.449 120.757 120.300 0.012 0.000 2.340 252 Y HA 0.804 5.365 4.550 0.018 0.000 0.327 252 Y C 1.185 177.080 175.900 -0.009 0.000 1.321 252 Y CA -0.534 57.582 58.100 0.028 0.000 1.433 252 Y CB 0.694 39.167 38.460 0.022 0.000 1.373 252 Y HN 0.041 nan 8.280 nan 0.000 0.538 253 R N 0.701 121.310 120.500 0.181 0.000 2.510 253 R HA 0.644 4.993 4.340 0.016 0.000 0.287 253 R C -1.167 175.180 176.300 0.078 0.000 1.084 253 R CA -0.914 55.238 56.100 0.088 0.000 0.934 253 R CB 1.573 31.935 30.300 0.104 0.000 1.201 253 R HN 0.746 nan 8.270 nan 0.000 0.431 254 A N 1.365 124.205 122.820 0.034 0.000 2.269 254 A HA 0.488 4.818 4.320 0.016 0.000 0.319 254 A C 0.029 177.803 177.584 0.317 0.000 1.110 254 A CA -0.439 51.658 52.037 0.100 0.000 0.847 254 A CB 1.173 20.159 19.000 -0.024 0.000 1.161 254 A HN 0.533 nan 8.150 nan 0.000 0.497 255 S N 0.434 116.294 115.700 0.266 0.000 2.400 255 S HA 0.396 4.876 4.470 0.016 0.000 0.295 255 S C 1.140 175.890 174.600 0.250 0.000 1.113 255 S CA -0.083 58.250 58.200 0.221 0.000 1.064 255 S CB 0.137 63.392 63.200 0.092 0.000 0.990 255 S HN 1.263 nan 8.310 nan 0.000 0.502 256 A N 6.114 129.025 122.820 0.152 0.000 1.933 256 A HA -0.049 4.281 4.320 0.016 0.000 0.218 256 A C 2.116 179.539 177.584 -0.268 0.000 1.175 256 A CA 1.274 53.036 52.037 -0.458 0.000 0.628 256 A CB -0.350 18.200 19.000 -0.749 0.000 0.814 256 A HN 0.866 nan 8.150 nan 0.000 0.444 257 K N -0.259 120.072 120.400 -0.115 0.000 2.057 257 K HA -0.117 4.212 4.320 0.016 0.000 0.207 257 K C 1.499 178.065 176.600 -0.056 0.000 1.049 257 K CA 1.670 57.907 56.287 -0.082 0.000 0.931 257 K CB -0.124 32.351 32.500 -0.042 0.000 0.714 257 K HN 0.414 nan 8.250 nan 0.000 0.440 258 K N 0.217 120.603 120.400 -0.023 0.000 2.374 258 K HA 0.193 4.523 4.320 0.016 0.000 0.196 258 K C 0.152 176.755 176.600 0.005 0.000 1.023 258 K CA -0.264 56.018 56.287 -0.008 0.000 1.103 258 K CB 0.887 33.389 32.500 0.002 0.000 0.848 258 K HN 0.047 nan 8.250 nan 0.000 0.528 259 A N 1.903 124.726 122.820 0.006 0.000 2.531 259 A HA -0.006 4.323 4.320 0.016 0.000 0.236 259 A C -0.361 177.211 177.584 -0.020 0.000 1.062 259 A CA 0.339 52.395 52.037 0.032 0.000 0.760 259 A CB 0.103 19.145 19.000 0.070 0.000 0.995 259 A HN 0.268 nan 8.150 nan 0.000 0.501 260 Q N 1.748 121.541 119.800 -0.012 0.000 2.454 260 Q HA 0.444 4.794 4.340 0.016 0.000 0.255 260 Q C -1.201 174.763 176.000 -0.061 0.000 1.034 260 Q CA 0.045 55.833 55.803 -0.025 0.000 0.736 260 Q CB 1.457 30.201 28.738 0.010 0.000 1.210 260 Q HN 0.715 nan 8.270 nan 0.000 0.500 261 I N 1.210 121.699 120.570 -0.135 0.000 2.315 261 I HA 0.158 4.338 4.170 0.016 0.000 0.291 261 I C 0.179 176.213 176.117 -0.137 0.000 1.006 261 I CA -0.757 60.384 61.300 -0.265 0.000 1.265 261 I CB 1.283 38.898 38.000 -0.641 0.000 1.387 261 I HN 0.742 nan 8.210 nan 0.000 0.475 262 C N 5.089 124.352 119.300 -0.062 0.000 3.349 262 C HA -0.156 4.314 4.460 0.016 0.000 0.275 262 C C 0.392 175.535 174.990 0.255 0.000 1.322 262 C CA 0.169 59.270 59.018 0.138 0.000 2.261 262 C CB -2.630 25.188 27.740 0.130 0.000 1.446 262 C HN 0.662 nan 8.230 nan 0.000 0.533 263 Q N 0.053 119.940 119.800 0.145 0.000 2.348 263 Q HA 0.398 4.748 4.340 0.016 0.000 0.271 263 Q C 0.789 176.678 176.000 -0.185 0.000 1.067 263 Q CA -0.543 55.279 55.803 0.032 0.000 0.839 263 Q CB 1.216 29.969 28.738 0.025 0.000 1.354 263 Q HN 0.546 nan 8.270 nan 0.000 0.447 264 K N 0.274 120.421 120.400 -0.422 0.000 2.400 264 K HA 0.041 4.370 4.320 0.016 0.000 0.194 264 K C 0.248 176.701 176.600 -0.246 0.000 1.033 264 K CA 0.332 56.226 56.287 -0.655 0.000 1.021 264 K CB 0.767 32.765 32.500 -0.837 0.000 0.808 264 K HN 0.474 nan 8.250 nan 0.000 0.505 265 Q N 1.309 121.065 119.800 -0.074 0.000 2.275 265 Q HA 0.315 4.665 4.340 0.016 0.000 0.266 265 Q C -1.478 174.570 176.000 0.080 0.000 1.002 265 Q CA -0.586 55.241 55.803 0.039 0.000 0.761 265 Q CB 1.854 30.585 28.738 -0.011 0.000 1.255 265 Q HN -0.010 nan 8.270 nan 0.000 0.446 266 V N 0.132 120.121 119.914 0.124 0.000 3.147 266 V HA 0.659 4.789 4.120 0.016 0.000 0.306 266 V C -1.477 174.655 176.094 0.064 0.000 1.209 266 V CA -1.114 61.238 62.300 0.086 0.000 1.023 266 V CB 2.102 33.988 31.823 0.104 0.000 1.059 266 V HN 0.748 nan 8.190 nan 0.000 0.435 267 K N 1.751 122.190 120.400 0.064 0.000 2.213 267 K HA 0.569 4.899 4.320 0.016 0.000 0.270 267 K C -2.138 174.542 176.600 0.132 0.000 1.002 267 K CA -0.653 55.677 56.287 0.071 0.000 0.868 267 K CB 1.339 33.857 32.500 0.029 0.000 1.093 267 K HN 0.878 nan 8.250 nan 0.000 0.454 268 Y N 5.476 125.763 120.300 -0.022 0.000 2.331 268 Y HA 0.239 4.796 4.550 0.012 0.000 0.326 268 Y C -0.123 175.768 175.900 -0.015 0.000 1.020 268 Y CA -0.863 57.221 58.100 -0.027 0.000 1.136 268 Y CB 0.592 39.023 38.460 -0.047 0.000 1.157 268 Y HN 0.712 nan 8.280 nan 0.000 0.444 269 L N 6.436 127.376 121.223 -0.471 0.000 3.865 269 L HA -0.347 4.003 4.340 0.016 0.000 0.408 269 L C 1.117 177.684 176.870 -0.505 0.000 1.209 269 L CA 1.098 55.611 54.840 -0.543 0.000 0.940 269 L CB -1.745 39.890 42.059 -0.707 0.000 1.971 269 L HN 1.175 nan 8.230 nan 0.000 0.899 270 G N -2.601 105.994 108.800 -0.341 0.000 2.299 270 G HA2 -0.346 3.624 3.960 0.016 0.000 0.237 270 G HA3 -0.346 3.624 3.960 0.016 0.000 0.237 270 G C 0.088 174.813 174.900 -0.292 0.000 1.027 270 G CA 0.300 45.188 45.100 -0.354 0.000 0.619 270 G HN 0.320 nan 8.290 nan 0.000 0.513 271 Y N 0.018 120.273 120.300 -0.075 0.000 2.336 271 Y HA 0.633 5.176 4.550 -0.012 0.000 0.331 271 Y C 0.572 176.462 175.900 -0.017 0.000 1.211 271 Y CA -0.790 57.288 58.100 -0.036 0.000 1.346 271 Y CB 1.024 39.469 38.460 -0.025 0.000 1.271 271 Y HN 0.257 nan 8.280 nan 0.000 0.538 272 L N 4.127 125.449 121.223 0.165 0.000 2.287 272 L HA 0.506 4.856 4.340 0.016 0.000 0.287 272 L C -1.246 175.665 176.870 0.068 0.000 1.022 272 L CA -0.405 54.488 54.840 0.087 0.000 0.814 272 L CB 0.442 42.535 42.059 0.057 0.000 1.217 272 L HN 0.502 nan 8.230 nan 0.000 0.420 273 L N 5.509 126.760 121.223 0.046 0.000 2.322 273 L HA 0.623 4.972 4.340 0.016 0.000 0.279 273 L C -0.069 176.857 176.870 0.093 0.000 1.036 273 L CA -0.692 54.166 54.840 0.029 0.000 0.807 273 L CB 1.514 43.503 42.059 -0.116 0.000 1.226 273 L HN 0.638 nan 8.230 nan 0.000 0.433 274 K N 0.000 120.459 120.400 0.098 0.000 2.780 274 K HA 0.000 4.330 4.320 0.016 0.000 0.191 274 K CA 0.000 56.326 56.287 0.066 0.000 0.838 274 K CB 0.000 32.513 32.500 0.021 0.000 1.064 274 K HN 0.000 nan 8.250 nan 0.000 0.543