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 2gaz_1_A DATA FIRST_RESID 7 DATA SEQUENCE NYTFRCLQMS SFANRSWSRT DSVVWLGDLQ THRWSNDSAT ISFTKPWSQG DATA SEQUENCE KLSNQQWEKL QHMFQVYRVS FTRDIQELVK MMXXXXDYPI EIQLSAGcEM DATA SEQUENCE YPGNASESFL HVAFQGKYVV RFWGTSWQTV PGAPSWLDLP IKVLNADQGT DATA SEQUENCE SATVQMLLND TcPLFVRGLL EAGKSDLEKQ EKPVAWLSSV PSSAHGHRQL DATA SEQUENCE VcHVSGFYPK PVWVMWMRGD QEQQGTHRGD FLPNADETWY LQATLDVEAG DATA SEQUENCE EEAGLAcRVK HSSLGGQDII LYW 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.324 175.510 -0.310 0.000 1.280 7 N CA 0.000 52.974 53.050 -0.127 0.000 0.885 7 N CB 0.000 38.499 38.487 0.020 0.000 1.341 8 Y N 1.038 121.317 120.300 -0.033 0.000 2.328 8 Y HA 0.534 5.092 4.550 0.013 0.000 0.336 8 Y C -0.432 175.491 175.900 0.038 0.000 0.960 8 Y CA -0.488 57.623 58.100 0.019 0.000 1.134 8 Y CB 2.039 40.526 38.460 0.044 0.000 1.166 8 Y HN -0.119 nan 8.280 nan 0.000 0.464 9 T N 5.085 119.775 114.554 0.225 0.000 2.767 9 T HA 0.299 4.657 4.350 0.014 0.000 0.288 9 T C -1.141 173.800 174.700 0.400 0.000 0.963 9 T CA -0.382 61.875 62.100 0.262 0.000 1.019 9 T CB 0.169 69.135 68.868 0.163 0.000 0.923 9 T HN 0.384 nan 8.240 nan 0.000 0.468 10 F N 4.251 124.363 119.950 0.269 0.000 2.427 10 F HA 0.612 5.149 4.527 0.016 0.000 0.346 10 F C -0.052 175.933 175.800 0.307 0.000 1.120 10 F CA -1.032 57.130 58.000 0.271 0.000 1.033 10 F CB 0.794 39.908 39.000 0.190 0.000 1.126 10 F HN 0.395 nan 8.300 nan 0.000 0.462 11 R N 5.523 125.890 120.500 -0.221 0.000 2.532 11 R HA 0.546 4.894 4.340 0.014 0.000 0.297 11 R C -1.720 174.434 176.300 -0.245 0.000 0.984 11 R CA -0.815 55.258 56.100 -0.044 0.000 0.884 11 R CB 1.499 31.926 30.300 0.212 0.000 1.182 11 R HN 0.619 nan 8.270 nan 0.000 0.442 12 C N 4.294 123.483 119.300 -0.186 0.000 2.264 12 C HA 0.491 4.959 4.460 0.014 0.000 0.324 12 C C 0.068 175.081 174.990 0.038 0.000 1.267 12 C CA -0.854 58.090 59.018 -0.124 0.000 1.618 12 C CB -0.251 27.393 27.740 -0.160 0.000 2.278 12 C HN 0.621 nan 8.230 nan 0.000 0.499 13 L N 3.822 125.099 121.223 0.090 0.000 2.294 13 L HA 0.489 4.837 4.340 0.014 0.000 0.283 13 L C 0.035 176.971 176.870 0.110 0.000 1.015 13 L CA -0.031 54.894 54.840 0.143 0.000 0.831 13 L CB 0.924 43.112 42.059 0.214 0.000 1.217 13 L HN 0.709 nan 8.230 nan 0.000 0.420 14 Q N 4.071 123.933 119.800 0.104 0.000 2.241 14 Q HA 0.585 4.934 4.340 0.014 0.000 0.254 14 Q C -1.169 174.880 176.000 0.080 0.000 0.917 14 Q CA -0.591 55.249 55.803 0.061 0.000 0.919 14 Q CB 1.695 30.448 28.738 0.025 0.000 1.237 14 Q HN 0.614 nan 8.270 nan 0.000 0.434 15 M N 2.647 122.279 119.600 0.054 0.000 2.022 15 M HA 0.307 4.795 4.480 0.014 0.000 0.298 15 M C -1.285 175.060 176.300 0.075 0.000 0.909 15 M CA -0.243 55.111 55.300 0.090 0.000 0.914 15 M CB 2.106 34.756 32.600 0.084 0.000 1.486 15 M HN 0.395 nan 8.290 nan 0.000 0.415 16 S N 1.458 117.259 115.700 0.169 0.000 2.530 16 S HA 0.544 5.022 4.470 0.014 0.000 0.322 16 S C -0.463 174.330 174.600 0.320 0.000 1.085 16 S CA -0.729 57.604 58.200 0.220 0.000 1.096 16 S CB 1.354 64.844 63.200 0.482 0.000 0.988 16 S HN 0.564 nan 8.310 nan 0.000 0.466 17 S N 3.072 118.856 115.700 0.139 0.000 2.433 17 S HA 0.547 5.025 4.470 0.014 0.000 0.310 17 S C -0.895 173.770 174.600 0.108 0.000 1.097 17 S CA -0.572 57.782 58.200 0.256 0.000 1.103 17 S CB 0.138 63.511 63.200 0.289 0.000 0.992 17 S HN 0.531 nan 8.310 nan 0.000 0.469 18 F N 1.883 122.021 119.950 0.314 0.000 2.332 18 F HA 0.482 5.015 4.527 0.010 0.000 0.368 18 F C 1.056 177.058 175.800 0.336 0.000 1.110 18 F CA -1.065 57.138 58.000 0.338 0.000 1.087 18 F CB 0.813 40.044 39.000 0.385 0.000 1.235 18 F HN 0.730 nan 8.300 nan 0.000 0.470 19 A N 3.168 126.225 122.820 0.395 0.000 1.975 19 A HA 0.133 4.461 4.320 0.014 0.000 0.215 19 A C 0.542 177.998 177.584 -0.213 0.000 1.170 19 A CA 1.292 53.388 52.037 0.098 0.000 0.656 19 A CB -0.444 18.441 19.000 -0.193 0.000 0.821 19 A HN 0.818 nan 8.150 nan 0.000 0.449 20 N N -4.194 114.245 118.700 -0.435 0.000 3.339 20 N HA 0.209 4.957 4.740 0.014 0.000 0.275 20 N C -0.131 174.977 175.510 -0.671 0.000 1.514 20 N CA -0.412 52.049 53.050 -0.982 0.000 0.879 20 N CB 0.189 38.417 38.487 -0.432 0.000 1.557 20 N HN -0.130 nan 8.380 nan 0.000 0.524 21 R N -0.625 119.614 120.500 -0.435 0.000 2.185 21 R HA -0.081 4.267 4.340 0.014 0.000 0.247 21 R C -0.092 176.213 176.300 0.009 0.000 1.159 21 R CA 2.017 58.084 56.100 -0.055 0.000 0.988 21 R CB -0.266 30.047 30.300 0.021 0.000 0.871 21 R HN 0.696 nan 8.270 nan 0.000 0.458 22 S N -2.955 112.742 115.700 -0.005 0.000 2.612 22 S HA 0.209 4.687 4.470 0.014 0.000 0.203 22 S C -1.271 173.391 174.600 0.102 0.000 0.965 22 S CA -1.006 57.215 58.200 0.036 0.000 1.157 22 S CB -0.191 63.024 63.200 0.025 0.000 1.526 22 S HN 0.360 nan 8.310 nan 0.000 0.423 23 W N 2.285 123.513 121.300 -0.120 0.000 3.211 23 W HA 0.663 5.330 4.660 0.012 0.000 0.335 23 W C -1.181 175.242 176.519 -0.161 0.000 1.113 23 W CA -0.105 57.166 57.345 -0.124 0.000 1.235 23 W CB 1.733 31.125 29.460 -0.115 0.000 1.365 23 W HN 0.567 nan 8.180 nan 0.000 0.476 24 S N 4.804 120.200 115.700 -0.507 0.000 2.537 24 S HA 0.805 5.283 4.470 0.014 0.000 0.271 24 S C -1.314 172.756 174.600 -0.884 0.000 1.148 24 S CA -1.287 56.526 58.200 -0.645 0.000 0.868 24 S CB 2.181 64.916 63.200 -0.776 0.000 1.115 24 S HN 0.797 nan 8.310 nan 0.000 0.461 25 R N 0.062 120.124 120.500 -0.729 0.000 2.698 25 R HA 0.797 5.145 4.340 0.014 0.000 0.275 25 R C -1.791 174.301 176.300 -0.347 0.000 1.001 25 R CA -0.681 55.090 56.100 -0.548 0.000 0.896 25 R CB 1.876 31.845 30.300 -0.552 0.000 1.218 25 R HN 0.565 nan 8.270 nan 0.000 0.462 26 T N 2.327 116.689 114.554 -0.319 0.000 2.906 26 T HA 0.338 4.696 4.350 0.014 0.000 0.302 26 T C -1.486 173.037 174.700 -0.295 0.000 1.002 26 T CA -0.736 61.208 62.100 -0.259 0.000 0.988 26 T CB 1.073 69.769 68.868 -0.286 0.000 0.972 26 T HN 0.524 nan 8.240 nan 0.000 0.447 27 D N 1.759 122.051 120.400 -0.180 0.000 2.457 27 D HA 0.699 5.347 4.640 0.014 0.000 0.240 27 D C -0.489 175.772 176.300 -0.065 0.000 1.041 27 D CA -0.526 53.389 54.000 -0.143 0.000 0.861 27 D CB 2.281 43.041 40.800 -0.067 0.000 1.394 27 D HN 0.388 nan 8.370 nan 0.000 0.473 28 S N -0.187 115.509 115.700 -0.006 0.000 2.599 28 S HA 0.763 5.241 4.470 0.014 0.000 0.287 28 S C -0.495 174.148 174.600 0.072 0.000 1.105 28 S CA -0.843 57.392 58.200 0.058 0.000 0.899 28 S CB 2.183 65.441 63.200 0.096 0.000 1.100 28 S HN 0.405 nan 8.310 nan 0.000 0.482 29 V N -1.349 118.594 119.914 0.048 0.000 2.971 29 V HA 0.912 5.040 4.120 0.014 0.000 0.309 29 V C -1.151 174.895 176.094 -0.080 0.000 1.130 29 V CA -0.748 61.523 62.300 -0.048 0.000 0.964 29 V CB 1.475 33.246 31.823 -0.087 0.000 1.029 29 V HN 0.622 nan 8.190 nan 0.000 0.427 30 V N 2.924 122.734 119.914 -0.173 0.000 2.604 30 V HA 0.624 4.752 4.120 0.014 0.000 0.305 30 V C -1.165 174.795 176.094 -0.224 0.000 1.043 30 V CA -0.284 61.941 62.300 -0.125 0.000 0.888 30 V CB 1.914 33.758 31.823 0.034 0.000 0.995 30 V HN 0.998 nan 8.190 nan 0.000 0.429 31 W N 4.513 125.783 121.300 -0.049 0.000 2.785 31 W HA 0.691 5.359 4.660 0.014 0.000 0.333 31 W C -0.768 175.834 176.519 0.138 0.000 1.062 31 W CA -0.635 56.748 57.345 0.063 0.000 1.233 31 W CB 1.921 31.425 29.460 0.073 0.000 1.413 31 W HN 0.356 nan 8.180 nan 0.000 0.489 32 L N 4.611 126.163 121.223 0.548 0.000 2.313 32 L HA 0.745 5.093 4.340 0.014 0.000 0.273 32 L C 0.581 177.791 176.870 0.567 0.000 1.028 32 L CA 0.825 56.016 54.840 0.585 0.000 0.871 32 L CB 0.054 42.461 42.059 0.580 0.000 1.242 32 L HN 0.780 nan 8.230 nan 0.000 0.434 33 G N 4.219 113.323 108.800 0.506 0.000 2.559 33 G HA2 -0.357 3.611 3.960 0.014 0.000 0.282 33 G HA3 -0.357 3.611 3.960 0.014 0.000 0.282 33 G C 0.242 175.357 174.900 0.358 0.000 1.177 33 G CA 0.439 45.783 45.100 0.407 0.000 0.960 33 G HN 0.825 nan 8.290 nan 0.000 0.540 34 D N 0.834 121.488 120.400 0.423 0.000 2.402 34 D HA 0.372 5.020 4.640 0.014 0.000 0.216 34 D C 0.794 177.475 176.300 0.636 0.000 1.128 34 D CA -0.037 54.215 54.000 0.420 0.000 0.833 34 D CB -0.056 41.051 40.800 0.512 0.000 0.971 34 D HN 0.559 nan 8.370 nan 0.000 0.503 35 L N 0.854 122.477 121.223 0.666 0.000 2.287 35 L HA 0.330 4.678 4.340 0.014 0.000 0.287 35 L C 0.291 177.377 176.870 0.360 0.000 1.022 35 L CA -0.842 54.298 54.840 0.499 0.000 0.814 35 L CB 2.089 44.413 42.059 0.441 0.000 1.217 35 L HN -0.067 nan 8.230 nan 0.000 0.420 36 Q N 1.096 120.854 119.800 -0.070 0.000 2.289 36 Q HA 0.047 4.395 4.340 0.014 0.000 0.273 36 Q C 0.779 176.541 176.000 -0.397 0.000 1.029 36 Q CA 0.150 55.593 55.803 -0.599 0.000 0.896 36 Q CB 1.158 29.361 28.738 -0.892 0.000 1.182 36 Q HN 0.822 nan 8.270 nan 0.000 0.385 37 T N 0.043 114.395 114.554 -0.338 0.000 3.039 37 T HA 0.115 4.474 4.350 0.014 0.000 0.250 37 T C -0.085 174.187 174.700 -0.713 0.000 1.052 37 T CA 0.348 62.149 62.100 -0.498 0.000 1.125 37 T CB 0.162 68.936 68.868 -0.157 0.000 0.908 37 T HN 0.670 nan 8.240 nan 0.000 0.473 38 H N 0.535 119.494 119.070 -0.184 0.000 3.016 38 H HA 0.743 5.307 4.556 0.013 0.000 0.362 38 H C -0.736 174.527 175.328 -0.108 0.000 1.233 38 H CA -1.240 54.769 56.048 -0.064 0.000 1.124 38 H CB 1.448 31.249 29.762 0.065 0.000 1.850 38 H HN 0.405 nan 8.280 nan 0.000 0.549 39 R N 0.597 121.163 120.500 0.110 0.000 2.725 39 R HA 0.577 4.925 4.340 0.014 0.000 0.277 39 R C -1.992 174.441 176.300 0.220 0.000 0.987 39 R CA -1.046 55.109 56.100 0.091 0.000 0.901 39 R CB 2.114 32.424 30.300 0.016 0.000 1.207 39 R HN 0.568 nan 8.270 nan 0.000 0.463 40 W N 2.999 124.292 121.300 -0.013 0.000 2.728 40 W HA 0.405 5.074 4.660 0.015 0.000 0.324 40 W C -1.211 175.291 176.519 -0.028 0.000 1.012 40 W CA -0.988 56.348 57.345 -0.014 0.000 1.279 40 W CB 1.921 31.365 29.460 -0.026 0.000 1.289 40 W HN 0.710 nan 8.180 nan 0.000 0.418 41 S N 3.589 119.384 115.700 0.158 0.000 2.562 41 S HA 0.087 4.565 4.470 0.014 0.000 0.275 41 S C 1.156 175.648 174.600 -0.180 0.000 1.281 41 S CA 0.069 58.255 58.200 -0.023 0.000 1.045 41 S CB 0.958 64.171 63.200 0.021 0.000 0.962 41 S HN 0.598 nan 8.310 nan 0.000 0.503 42 N N 2.616 121.171 118.700 -0.242 0.000 2.258 42 N HA -0.135 4.613 4.740 0.014 0.000 0.187 42 N C 0.657 176.049 175.510 -0.196 0.000 1.012 42 N CA 1.807 54.676 53.050 -0.302 0.000 0.870 42 N CB -0.039 38.267 38.487 -0.303 0.000 0.977 42 N HN 0.632 nan 8.380 nan 0.000 0.434 43 D N -1.085 119.246 120.400 -0.114 0.000 2.363 43 D HA -0.010 4.638 4.640 0.014 0.000 0.220 43 D C 0.028 176.324 176.300 -0.008 0.000 0.994 43 D CA 0.505 54.468 54.000 -0.063 0.000 0.890 43 D CB 0.062 40.838 40.800 -0.039 0.000 0.906 43 D HN 0.084 nan 8.370 nan 0.000 0.530 44 S N -0.805 114.917 115.700 0.037 0.000 2.482 44 S HA 0.550 5.028 4.470 0.014 0.000 0.303 44 S C 0.783 175.550 174.600 0.279 0.000 1.091 44 S CA -0.507 57.781 58.200 0.147 0.000 1.057 44 S CB 1.868 65.196 63.200 0.214 0.000 1.031 44 S HN 0.038 nan 8.310 nan 0.000 0.485 45 A N 3.128 126.078 122.820 0.216 0.000 1.898 45 A HA 0.198 4.526 4.320 0.014 0.000 0.214 45 A C 1.163 178.917 177.584 0.284 0.000 1.183 45 A CA 1.457 53.635 52.037 0.235 0.000 0.622 45 A CB -0.821 18.246 19.000 0.112 0.000 0.824 45 A HN 0.917 nan 8.150 nan 0.000 0.444 46 T N -2.580 112.046 114.554 0.119 0.000 2.912 46 T HA 0.670 5.028 4.350 0.014 0.000 0.288 46 T C -0.224 174.258 174.700 -0.363 0.000 1.030 46 T CA -0.713 61.300 62.100 -0.144 0.000 1.020 46 T CB 1.257 70.074 68.868 -0.084 0.000 1.056 46 T HN 0.124 nan 8.240 nan 0.000 0.480 47 I N 2.431 122.628 120.570 -0.623 0.000 2.618 47 I HA 0.165 4.343 4.170 0.014 0.000 0.284 47 I C 0.667 176.735 176.117 -0.080 0.000 1.146 47 I CA 0.104 61.146 61.300 -0.430 0.000 1.425 47 I CB 0.749 38.585 38.000 -0.273 0.000 1.383 47 I HN 0.652 nan 8.210 nan 0.000 0.562 48 S N 6.173 121.880 115.700 0.012 0.000 2.541 48 S HA 0.509 4.987 4.470 0.014 0.000 0.283 48 S C -0.413 174.264 174.600 0.129 0.000 1.196 48 S CA -0.592 57.586 58.200 -0.037 0.000 1.062 48 S CB 0.664 63.857 63.200 -0.012 0.000 1.009 48 S HN 0.180 nan 8.310 nan 0.000 0.502 49 F N 2.070 121.949 119.950 -0.119 0.000 2.396 49 F HA 0.317 4.851 4.527 0.013 0.000 0.343 49 F C 1.785 177.396 175.800 -0.314 0.000 1.104 49 F CA -1.487 56.331 58.000 -0.303 0.000 1.161 49 F CB 0.513 39.311 39.000 -0.338 0.000 1.146 49 F HN 0.630 nan 8.300 nan 0.000 0.522 50 T N -1.042 113.364 114.554 -0.246 0.000 3.174 50 T HA 0.332 4.690 4.350 0.014 0.000 0.269 50 T C 0.196 174.654 174.700 -0.404 0.000 1.017 50 T CA -0.276 61.658 62.100 -0.276 0.000 0.899 50 T CB -0.091 68.609 68.868 -0.279 0.000 1.077 50 T HN 0.238 nan 8.240 nan 0.000 0.552 51 K N 1.157 121.233 120.400 -0.540 0.000 2.532 51 K HA 0.421 4.750 4.320 0.014 0.000 0.265 51 K C -2.709 173.531 176.600 -0.599 0.000 0.948 51 K CA -2.126 53.699 56.287 -0.771 0.000 0.842 51 K CB 2.015 33.558 32.500 -1.595 0.000 1.392 51 K HN -0.305 nan 8.250 nan 0.000 0.436 52 P HA -0.050 nan 4.420 nan 0.000 0.225 52 P C 0.504 177.695 177.300 -0.182 0.000 1.148 52 P CA 0.997 63.988 63.100 -0.182 0.000 0.779 52 P CB 0.124 31.817 31.700 -0.011 0.000 0.780 53 W N -2.731 118.419 121.300 -0.249 0.000 3.005 53 W HA 0.394 5.062 4.660 0.013 0.000 0.374 53 W C 0.448 176.703 176.519 -0.439 0.000 1.076 53 W CA -0.192 56.977 57.345 -0.294 0.000 1.794 53 W CB -1.330 27.995 29.460 -0.224 0.000 1.113 53 W HN -0.178 nan 8.180 nan 0.000 0.584 54 S N 1.292 116.527 115.700 -0.776 0.000 2.465 54 S HA -0.262 4.216 4.470 0.014 0.000 0.241 54 S C 1.708 175.786 174.600 -0.872 0.000 1.000 54 S CA 1.492 59.097 58.200 -0.990 0.000 0.964 54 S CB -0.253 62.111 63.200 -1.393 0.000 0.763 54 S HN 0.392 nan 8.310 nan 0.000 0.512 55 Q N 0.377 119.588 119.800 -0.982 0.000 2.398 55 Q HA 0.208 4.556 4.340 0.014 0.000 0.204 55 Q C 1.397 177.371 176.000 -0.042 0.000 0.932 55 Q CA 0.447 55.832 55.803 -0.696 0.000 0.916 55 Q CB -0.071 28.264 28.738 -0.671 0.000 1.024 55 Q HN 0.541 nan 8.270 nan 0.000 0.504 56 G N 1.352 110.069 108.800 -0.140 0.000 2.574 56 G HA2 -0.332 3.637 3.960 0.014 0.000 0.286 56 G HA3 -0.332 3.637 3.960 0.014 0.000 0.286 56 G C 0.316 175.189 174.900 -0.045 0.000 1.212 56 G CA 0.304 45.312 45.100 -0.154 0.000 0.979 56 G HN 0.271 nan 8.290 nan 0.000 0.557 57 K N 0.339 120.733 120.400 -0.009 0.000 2.393 57 K HA 0.264 4.592 4.320 0.014 0.000 0.193 57 K C 1.302 177.949 176.600 0.078 0.000 1.026 57 K CA -0.024 56.272 56.287 0.016 0.000 1.064 57 K CB -0.108 32.384 32.500 -0.013 0.000 0.833 57 K HN 0.475 nan 8.250 nan 0.000 0.521 58 L N 2.546 123.868 121.223 0.165 0.000 2.485 58 L HA -0.018 4.330 4.340 0.014 0.000 0.275 58 L C 1.124 178.084 176.870 0.149 0.000 1.207 58 L CA -0.143 54.813 54.840 0.193 0.000 0.855 58 L CB 0.092 42.344 42.059 0.321 0.000 1.114 58 L HN 0.044 nan 8.230 nan 0.000 0.485 59 S N 1.542 117.319 115.700 0.130 0.000 2.596 59 S HA 0.067 4.545 4.470 0.014 0.000 0.260 59 S C 0.919 175.623 174.600 0.173 0.000 1.336 59 S CA -0.577 57.692 58.200 0.116 0.000 0.993 59 S CB 0.598 63.849 63.200 0.084 0.000 0.923 59 S HN 0.628 nan 8.310 nan 0.000 0.567 60 N N 0.717 119.506 118.700 0.150 0.000 2.289 60 N HA -0.108 4.640 4.740 0.014 0.000 0.184 60 N C 1.716 177.332 175.510 0.177 0.000 1.016 60 N CA 1.021 54.185 53.050 0.191 0.000 0.872 60 N CB -0.526 38.039 38.487 0.131 0.000 0.973 60 N HN 0.741 nan 8.380 nan 0.000 0.433 61 Q N 1.005 120.874 119.800 0.115 0.000 2.049 61 Q HA -0.076 4.272 4.340 0.014 0.000 0.198 61 Q C 1.535 177.574 176.000 0.065 0.000 0.971 61 Q CA 1.230 57.074 55.803 0.069 0.000 0.833 61 Q CB 0.045 28.809 28.738 0.042 0.000 0.896 61 Q HN 0.453 nan 8.270 nan 0.000 0.434 62 Q N -0.540 119.316 119.800 0.093 0.000 2.079 62 Q HA -0.145 4.203 4.340 0.014 0.000 0.200 62 Q C 1.841 177.891 176.000 0.083 0.000 0.974 62 Q CA 1.402 57.249 55.803 0.075 0.000 0.840 62 Q CB -0.354 28.444 28.738 0.100 0.000 0.898 62 Q HN 0.512 nan 8.270 nan 0.000 0.430 63 W N 1.834 123.146 121.300 0.021 0.000 2.355 63 W HA -0.230 4.438 4.660 0.012 0.000 0.309 63 W C 1.267 177.800 176.519 0.023 0.000 1.206 63 W CA 1.677 59.039 57.345 0.028 0.000 1.284 63 W CB 0.069 29.591 29.460 0.103 0.000 1.145 63 W HN 0.174 nan 8.180 nan 0.000 0.502 64 E N 0.383 120.555 120.200 -0.047 0.000 2.118 64 E HA -0.262 4.096 4.350 0.014 0.000 0.195 64 E C 2.163 178.670 176.600 -0.156 0.000 0.992 64 E CA 2.002 58.328 56.400 -0.123 0.000 0.804 64 E CB -0.352 29.350 29.700 0.004 0.000 0.741 64 E HN 0.172 nan 8.360 nan 0.000 0.458 65 K N 0.086 120.414 120.400 -0.120 0.000 2.057 65 K HA -0.141 4.187 4.320 0.014 0.000 0.206 65 K C 2.031 178.538 176.600 -0.156 0.000 1.050 65 K CA 0.943 57.170 56.287 -0.100 0.000 0.935 65 K CB -0.095 32.359 32.500 -0.077 0.000 0.715 65 K HN 0.101 nan 8.250 nan 0.000 0.439 66 L N 1.593 122.659 121.223 -0.262 0.000 2.156 66 L HA -0.116 4.232 4.340 0.014 0.000 0.208 66 L C 2.384 179.035 176.870 -0.365 0.000 1.095 66 L CA 1.605 56.242 54.840 -0.339 0.000 0.770 66 L CB -0.451 41.386 42.059 -0.371 0.000 0.914 66 L HN 0.292 nan 8.230 nan 0.000 0.439 67 Q N -1.706 117.762 119.800 -0.555 0.000 2.167 67 Q HA -0.254 4.094 4.340 0.014 0.000 0.202 67 Q C 2.202 178.077 176.000 -0.208 0.000 0.970 67 Q CA 1.347 56.849 55.803 -0.502 0.000 0.855 67 Q CB -0.291 28.043 28.738 -0.674 0.000 0.911 67 Q HN 0.707 nan 8.270 nan 0.000 0.438 68 H N 0.116 119.055 119.070 -0.218 0.000 2.357 68 H HA -0.104 4.461 4.556 0.014 0.000 0.301 68 H C 2.038 177.320 175.328 -0.076 0.000 1.082 68 H CA 1.537 57.518 56.048 -0.112 0.000 1.342 68 H CB 0.026 29.730 29.762 -0.097 0.000 1.389 68 H HN 0.358 nan 8.280 nan 0.000 0.511 69 M N 0.096 119.610 119.600 -0.144 0.000 2.229 69 M HA -0.166 4.322 4.480 0.014 0.000 0.264 69 M C 1.373 177.548 176.300 -0.209 0.000 1.063 69 M CA 1.415 56.582 55.300 -0.223 0.000 1.114 69 M CB -0.389 32.020 32.600 -0.319 0.000 1.387 69 M HN 0.123 nan 8.290 nan 0.000 0.420 70 F N 0.956 120.876 119.950 -0.049 0.000 2.259 70 F HA -0.112 4.423 4.527 0.014 0.000 0.298 70 F C 2.509 178.526 175.800 0.361 0.000 1.088 70 F CA 1.217 59.306 58.000 0.148 0.000 1.358 70 F CB -0.671 38.332 39.000 0.005 0.000 1.040 70 F HN 0.272 nan 8.300 nan 0.000 0.505 71 Q N -0.214 119.767 119.800 0.301 0.000 2.016 71 Q HA -0.146 4.202 4.340 0.014 0.000 0.200 71 Q C 2.416 178.482 176.000 0.109 0.000 0.978 71 Q CA 1.725 57.695 55.803 0.278 0.000 0.833 71 Q CB -0.563 28.203 28.738 0.047 0.000 0.895 71 Q HN 0.224 nan 8.270 nan 0.000 0.427 72 V N 0.531 120.405 119.914 -0.067 0.000 2.392 72 V HA -0.291 3.837 4.120 0.014 0.000 0.249 72 V C 1.965 178.114 176.094 0.093 0.000 1.059 72 V CA 2.019 64.301 62.300 -0.030 0.000 1.051 72 V CB -0.707 31.065 31.823 -0.085 0.000 0.658 72 V HN 0.421 nan 8.190 nan 0.000 0.455 73 Y N 1.414 121.752 120.300 0.063 0.000 2.163 73 Y HA -0.204 4.353 4.550 0.012 0.000 0.288 73 Y C 2.734 178.738 175.900 0.173 0.000 1.136 73 Y CA 2.096 60.272 58.100 0.126 0.000 1.147 73 Y CB -0.380 38.164 38.460 0.141 0.000 0.987 73 Y HN 0.092 nan 8.280 nan 0.000 0.509 74 R N 0.015 120.447 120.500 -0.112 0.000 2.091 74 R HA -0.153 4.195 4.340 0.014 0.000 0.238 74 R C 1.911 178.109 176.300 -0.170 0.000 1.136 74 R CA 2.134 58.060 56.100 -0.291 0.000 0.959 74 R CB -0.541 29.582 30.300 -0.294 0.000 0.856 74 R HN 0.376 nan 8.270 nan 0.000 0.437 75 V N 0.031 119.902 119.914 -0.071 0.000 2.307 75 V HA -0.196 3.932 4.120 0.014 0.000 0.245 75 V C 2.247 178.328 176.094 -0.022 0.000 1.045 75 V CA 2.134 64.410 62.300 -0.040 0.000 1.024 75 V CB -0.422 31.391 31.823 -0.017 0.000 0.651 75 V HN 0.359 nan 8.190 nan 0.000 0.449 76 S N -0.133 115.559 115.700 -0.013 0.000 2.383 76 S HA -0.159 4.319 4.470 0.014 0.000 0.227 76 S C 1.776 176.374 174.600 -0.002 0.000 1.026 76 S CA 1.689 59.893 58.200 0.006 0.000 0.981 76 S CB -0.501 62.727 63.200 0.046 0.000 0.818 76 S HN 0.594 nan 8.310 nan 0.000 0.472 77 F N 2.763 122.581 119.950 -0.220 0.000 2.095 77 F HA -0.208 4.325 4.527 0.011 0.000 0.298 77 F C 2.401 178.173 175.800 -0.045 0.000 1.104 77 F CA 1.748 59.627 58.000 -0.203 0.000 1.232 77 F CB -0.975 37.726 39.000 -0.498 0.000 0.987 77 F HN 0.089 nan 8.300 nan 0.000 0.475 78 T N 1.149 115.768 114.554 0.109 0.000 2.652 78 T HA -0.260 4.098 4.350 0.014 0.000 0.267 78 T C 1.787 176.529 174.700 0.070 0.000 1.039 78 T CA 2.179 64.379 62.100 0.168 0.000 1.153 78 T CB -0.375 68.548 68.868 0.091 0.000 0.863 78 T HN 0.453 nan 8.240 nan 0.000 0.428 79 R N 0.948 121.446 120.500 -0.003 0.000 2.240 79 R HA 0.140 4.488 4.340 0.014 0.000 0.203 79 R C 1.486 177.741 176.300 -0.075 0.000 1.011 79 R CA 0.947 57.039 56.100 -0.014 0.000 1.007 79 R CB -0.189 30.106 30.300 -0.008 0.000 0.911 79 R HN 0.162 nan 8.270 nan 0.000 0.468 80 D N 1.033 121.350 120.400 -0.139 0.000 2.149 80 D HA -0.031 4.617 4.640 0.014 0.000 0.201 80 D C 1.760 177.906 176.300 -0.258 0.000 0.972 80 D CA 0.828 54.721 54.000 -0.177 0.000 0.835 80 D CB 0.094 40.784 40.800 -0.183 0.000 0.966 80 D HN 0.165 nan 8.370 nan 0.000 0.476 81 I N 0.477 120.811 120.570 -0.394 0.000 2.286 81 I HA -0.169 4.009 4.170 0.014 0.000 0.245 81 I C 2.295 178.186 176.117 -0.377 0.000 1.104 81 I CA 0.892 61.876 61.300 -0.527 0.000 1.397 81 I CB -0.793 36.643 38.000 -0.939 0.000 1.072 81 I HN -0.007 nan 8.210 nan 0.000 0.417 82 Q N 1.175 120.864 119.800 -0.184 0.000 2.050 82 Q HA -0.212 4.137 4.340 0.014 0.000 0.202 82 Q C 2.124 178.091 176.000 -0.055 0.000 0.980 82 Q CA 1.769 57.561 55.803 -0.019 0.000 0.840 82 Q CB -0.098 28.705 28.738 0.109 0.000 0.898 82 Q HN 0.403 nan 8.270 nan 0.000 0.424 83 E N -0.656 119.499 120.200 -0.075 0.000 2.130 83 E HA -0.222 4.136 4.350 0.014 0.000 0.196 83 E C 1.767 178.304 176.600 -0.105 0.000 0.998 83 E CA 1.068 57.424 56.400 -0.073 0.000 0.806 83 E CB -0.114 29.544 29.700 -0.070 0.000 0.738 83 E HN 0.218 nan 8.360 nan 0.000 0.459 84 L N 0.134 121.265 121.223 -0.154 0.000 2.005 84 L HA -0.153 4.195 4.340 0.014 0.000 0.207 84 L C 2.252 178.994 176.870 -0.213 0.000 1.072 84 L CA 1.258 55.994 54.840 -0.173 0.000 0.744 84 L CB -0.469 41.474 42.059 -0.194 0.000 0.895 84 L HN -0.033 nan 8.230 nan 0.000 0.433 85 V N 0.623 120.386 119.914 -0.251 0.000 2.278 85 V HA -0.362 3.766 4.120 0.014 0.000 0.251 85 V C 2.357 178.320 176.094 -0.218 0.000 1.062 85 V CA 2.300 64.418 62.300 -0.303 0.000 1.038 85 V CB -1.025 30.588 31.823 -0.349 0.000 0.646 85 V HN 0.672 nan 8.190 nan 0.000 0.447 86 K N -0.350 119.979 120.400 -0.119 0.000 2.611 86 K HA 0.014 4.342 4.320 0.014 0.000 0.193 86 K C 1.555 178.104 176.600 -0.086 0.000 1.026 86 K CA 1.042 57.287 56.287 -0.070 0.000 1.063 86 K CB -0.130 32.362 32.500 -0.014 0.000 0.839 86 K HN 0.462 nan 8.250 nan 0.000 0.505 87 M N 0.196 119.722 119.600 -0.122 0.000 2.657 87 M HA 0.174 4.662 4.480 0.014 0.000 0.262 87 M C 0.622 176.830 176.300 -0.153 0.000 1.213 87 M CA 0.065 55.296 55.300 -0.116 0.000 1.182 87 M CB 0.089 32.627 32.600 -0.104 0.000 1.303 87 M HN 0.122 nan 8.290 nan 0.000 0.501 94 Y N 2.217 122.536 120.300 0.032 0.000 2.357 94 Y HA 0.411 4.967 4.550 0.010 0.000 0.340 94 Y C -1.134 174.793 175.900 0.046 0.000 1.260 94 Y CA -0.992 57.147 58.100 0.065 0.000 1.425 94 Y CB 0.246 38.750 38.460 0.072 0.000 1.326 94 Y HN 0.239 nan 8.280 nan 0.000 0.580 95 P HA 0.204 nan 4.420 nan 0.000 0.280 95 P C -1.007 176.452 177.300 0.264 0.000 1.244 95 P CA -0.082 63.194 63.100 0.293 0.000 0.784 95 P CB 0.854 32.654 31.700 0.168 0.000 0.913 96 I N 2.612 123.415 120.570 0.388 0.000 2.377 96 I HA 0.315 4.493 4.170 0.014 0.000 0.293 96 I C 0.514 176.868 176.117 0.395 0.000 0.987 96 I CA -0.611 60.900 61.300 0.352 0.000 1.185 96 I CB 1.253 39.458 38.000 0.341 0.000 1.341 96 I HN 0.293 nan 8.210 nan 0.000 0.455 97 E N 6.727 127.099 120.200 0.286 0.000 2.185 97 E HA 0.532 4.890 4.350 0.014 0.000 0.261 97 E C -0.864 175.946 176.600 0.350 0.000 0.879 97 E CA -0.480 56.099 56.400 0.299 0.000 0.756 97 E CB 2.826 32.630 29.700 0.173 0.000 1.152 97 E HN 0.421 nan 8.360 nan 0.000 0.416 98 I N 2.365 123.202 120.570 0.445 0.000 2.433 98 I HA 0.199 4.377 4.170 0.014 0.000 0.292 98 I C 0.020 176.356 176.117 0.365 0.000 1.001 98 I CA -0.437 61.139 61.300 0.461 0.000 1.119 98 I CB 1.495 39.844 38.000 0.581 0.000 1.289 98 I HN 0.191 nan 8.210 nan 0.000 0.438 99 Q N 5.811 125.800 119.800 0.315 0.000 2.348 99 Q HA 0.777 5.125 4.340 0.014 0.000 0.271 99 Q C -1.355 174.807 176.000 0.270 0.000 1.067 99 Q CA -0.835 55.118 55.803 0.251 0.000 0.839 99 Q CB 3.343 32.207 28.738 0.210 0.000 1.354 99 Q HN 0.488 nan 8.270 nan 0.000 0.447 100 L N 0.473 121.832 121.223 0.228 0.000 2.431 100 L HA 0.650 4.999 4.340 0.014 0.000 0.266 100 L C -1.499 175.507 176.870 0.227 0.000 0.978 100 L CA -0.279 54.714 54.840 0.255 0.000 0.822 100 L CB 2.297 44.494 42.059 0.230 0.000 1.310 100 L HN 0.590 nan 8.230 nan 0.000 0.409 101 S N 3.411 119.274 115.700 0.272 0.000 2.707 101 S HA 0.912 5.390 4.470 0.014 0.000 0.303 101 S C -1.060 173.748 174.600 0.348 0.000 1.132 101 S CA -0.080 58.290 58.200 0.283 0.000 1.046 101 S CB 1.330 64.684 63.200 0.256 0.000 1.004 101 S HN 0.859 nan 8.310 nan 0.000 0.483 102 A N 3.229 126.179 122.820 0.216 0.000 2.455 102 A HA 0.998 5.326 4.320 0.014 0.000 0.300 102 A C 0.269 177.673 177.584 -0.299 0.000 1.040 102 A CA -0.070 51.940 52.037 -0.046 0.000 0.697 102 A CB 1.206 20.211 19.000 0.009 0.000 1.265 102 A HN 1.615 nan 8.150 nan 0.000 0.407 103 G N -0.631 107.664 108.800 -0.841 0.000 2.441 103 G HA2 0.554 4.522 3.960 0.014 0.000 0.222 103 G HA3 0.554 4.522 3.960 0.014 0.000 0.222 103 G C -0.592 173.841 174.900 -0.778 0.000 1.254 103 G CA 0.507 45.311 45.100 -0.493 0.000 0.959 103 G HN 2.443 nan 8.290 nan 0.000 0.474 104 c N -1.535 116.982 118.600 -0.137 0.000 3.170 104 c HA 0.852 5.430 4.570 0.014 0.000 0.319 104 c C -0.701 173.557 174.090 0.280 0.000 1.260 104 c CA -0.943 55.423 56.329 0.063 0.000 1.374 104 c CB 1.240 43.774 42.510 0.040 0.000 1.739 104 c HN 1.013 nan 8.230 nan 0.000 0.479 105 E N 1.798 122.126 120.200 0.212 0.000 2.134 105 E HA 0.527 4.885 4.350 0.014 0.000 0.278 105 E C -0.622 175.760 176.600 -0.365 0.000 0.959 105 E CA -0.353 56.022 56.400 -0.042 0.000 0.783 105 E CB 0.791 30.430 29.700 -0.101 0.000 1.095 105 E HN 0.630 nan 8.360 nan 0.000 0.399 106 M N 4.586 124.017 119.600 -0.283 0.000 2.061 106 M HA 0.253 4.741 4.480 0.014 0.000 0.346 106 M C -1.201 174.923 176.300 -0.292 0.000 1.112 106 M CA -0.456 54.716 55.300 -0.213 0.000 1.021 106 M CB -0.048 32.552 32.600 -0.001 0.000 1.530 106 M HN 0.418 nan 8.290 nan 0.000 0.437 107 Y N 3.642 124.004 120.300 0.103 0.000 2.403 107 Y HA 0.535 5.092 4.550 0.013 0.000 0.323 107 Y C -1.696 174.245 175.900 0.067 0.000 1.226 107 Y CA -2.218 55.929 58.100 0.079 0.000 1.235 107 Y CB -0.060 38.438 38.460 0.064 0.000 1.248 107 Y HN 0.475 nan 8.280 nan 0.000 0.489 108 P HA 0.224 nan 4.420 nan 0.000 0.275 108 P C 0.307 177.674 177.300 0.111 0.000 1.228 108 P CA 0.202 63.380 63.100 0.130 0.000 0.786 108 P CB 1.173 32.934 31.700 0.103 0.000 0.927 109 G N 2.271 111.117 108.800 0.076 0.000 2.140 109 G HA2 -0.240 3.728 3.960 0.014 0.000 0.211 109 G HA3 -0.240 3.728 3.960 0.014 0.000 0.211 109 G C 0.554 175.493 174.900 0.064 0.000 1.013 109 G CA -0.003 45.133 45.100 0.059 0.000 0.705 109 G HN 0.578 nan 8.290 nan 0.000 0.508 110 N N -2.060 116.679 118.700 0.066 0.000 2.732 110 N HA -0.238 4.510 4.740 0.014 0.000 0.250 110 N C 0.994 176.552 175.510 0.080 0.000 1.097 110 N CA 1.768 54.852 53.050 0.056 0.000 0.812 110 N CB -1.284 37.221 38.487 0.031 0.000 1.148 110 N HN 1.930 nan 8.380 nan 0.000 0.572 111 A N 0.385 123.282 122.820 0.129 0.000 2.313 111 A HA 0.696 5.024 4.320 0.014 0.000 0.261 111 A C 0.827 178.565 177.584 0.257 0.000 1.090 111 A CA 0.703 52.848 52.037 0.179 0.000 0.807 111 A CB 0.900 20.012 19.000 0.188 0.000 1.055 111 A HN 0.774 nan 8.150 nan 0.000 0.492 112 S N -0.345 115.528 115.700 0.288 0.000 2.611 112 S HA 0.592 5.070 4.470 0.014 0.000 0.270 112 S C -1.740 173.039 174.600 0.298 0.000 1.131 112 S CA -0.789 57.574 58.200 0.272 0.000 0.826 112 S CB 1.561 64.822 63.200 0.102 0.000 1.095 112 S HN 0.724 nan 8.310 nan 0.000 0.461 113 E N 0.895 121.277 120.200 0.303 0.000 2.278 113 E HA 0.550 4.909 4.350 0.014 0.000 0.272 113 E C -1.167 175.594 176.600 0.268 0.000 0.890 113 E CA -0.445 56.142 56.400 0.311 0.000 0.770 113 E CB 2.381 32.349 29.700 0.446 0.000 1.212 113 E HN 0.659 nan 8.360 nan 0.000 0.415 114 S N 2.256 118.072 115.700 0.192 0.000 2.687 114 S HA 0.770 5.248 4.470 0.014 0.000 0.283 114 S C -0.506 174.231 174.600 0.230 0.000 1.170 114 S CA -0.595 57.655 58.200 0.083 0.000 1.008 114 S CB 0.536 63.727 63.200 -0.016 0.000 1.026 114 S HN 0.410 nan 8.310 nan 0.000 0.541 115 F N -0.388 119.625 119.950 0.105 0.000 2.668 115 F HA 0.776 5.312 4.527 0.015 0.000 0.309 115 F C -1.455 174.345 175.800 0.000 0.000 1.117 115 F CA -1.251 56.764 58.000 0.024 0.000 0.951 115 F CB 1.274 40.142 39.000 -0.221 0.000 1.323 115 F HN 0.421 nan 8.300 nan 0.000 0.451 116 L N 2.998 124.364 121.223 0.237 0.000 2.617 116 L HA 0.455 4.804 4.340 0.014 0.000 0.259 116 L C -1.823 175.341 176.870 0.489 0.000 0.995 116 L CA -0.070 54.928 54.840 0.264 0.000 0.899 116 L CB 1.025 43.185 42.059 0.168 0.000 1.181 116 L HN 0.931 nan 8.230 nan 0.000 0.437 117 H N 2.872 122.184 119.070 0.403 0.000 2.469 117 H HA 0.668 5.232 4.556 0.013 0.000 0.342 117 H C -0.929 174.633 175.328 0.389 0.000 1.115 117 H CA -1.098 55.170 56.048 0.367 0.000 1.204 117 H CB 2.551 32.350 29.762 0.062 0.000 1.492 117 H HN 0.211 nan 8.280 nan 0.000 0.499 118 V N 2.212 122.491 119.914 0.608 0.000 2.531 118 V HA 0.559 4.688 4.120 0.014 0.000 0.301 118 V C -0.195 176.177 176.094 0.463 0.000 1.034 118 V CA -0.774 61.819 62.300 0.488 0.000 0.865 118 V CB 1.346 33.452 31.823 0.471 0.000 0.995 118 V HN 0.889 nan 8.190 nan 0.000 0.424 119 A N 4.314 127.368 122.820 0.391 0.000 2.320 119 A HA 0.931 5.259 4.320 0.014 0.000 0.334 119 A C -1.291 176.524 177.584 0.385 0.000 1.147 119 A CA -0.461 51.789 52.037 0.354 0.000 0.820 119 A CB 1.371 20.538 19.000 0.278 0.000 1.218 119 A HN 0.895 nan 8.150 nan 0.000 0.482 120 F N 1.568 121.620 119.950 0.169 0.000 2.507 120 F HA 0.458 5.005 4.527 0.033 0.000 0.328 120 F C 0.125 176.011 175.800 0.143 0.000 1.136 120 F CA -0.615 57.480 58.000 0.159 0.000 0.930 120 F CB 1.496 40.577 39.000 0.135 0.000 1.166 120 F HN 0.690 nan 8.300 nan 0.000 0.436 121 Q N 4.140 123.732 119.800 -0.347 0.000 2.487 121 Q HA -0.183 4.165 4.340 0.014 0.000 0.279 121 Q C 1.052 176.992 176.000 -0.101 0.000 1.228 121 Q CA 1.230 56.832 55.803 -0.336 0.000 0.873 121 Q CB -2.162 26.220 28.738 -0.593 0.000 1.260 121 Q HN 1.711 nan 8.270 nan 0.000 0.471 122 G N -0.296 108.511 108.800 0.012 0.000 2.155 122 G HA2 -0.373 3.596 3.960 0.014 0.000 0.257 122 G HA3 -0.373 3.596 3.960 0.014 0.000 0.257 122 G C 0.023 174.970 174.900 0.077 0.000 0.983 122 G CA 0.922 46.056 45.100 0.057 0.000 0.676 122 G HN 0.423 nan 8.290 nan 0.000 0.528 123 K N -0.297 120.162 120.400 0.098 0.000 2.413 123 K HA 0.521 4.850 4.320 0.014 0.000 0.257 123 K C 0.047 176.779 176.600 0.220 0.000 0.946 123 K CA -1.278 55.089 56.287 0.133 0.000 0.823 123 K CB 0.818 33.371 32.500 0.087 0.000 1.109 123 K HN 0.106 nan 8.250 nan 0.000 0.427 124 Y N 4.591 124.928 120.300 0.061 0.000 2.805 124 Y HA -0.023 4.532 4.550 0.009 0.000 0.331 124 Y C 0.525 176.451 175.900 0.042 0.000 1.241 124 Y CA 0.796 58.925 58.100 0.048 0.000 1.546 124 Y CB 0.506 38.955 38.460 -0.019 0.000 1.248 124 Y HN 0.400 nan 8.280 nan 0.000 0.559 125 V N 3.455 123.314 119.914 -0.090 0.000 3.294 125 V HA 0.402 4.530 4.120 0.014 0.000 0.255 125 V C -0.372 175.576 176.094 -0.242 0.000 1.528 125 V CA 0.312 62.486 62.300 -0.210 0.000 1.086 125 V CB 0.194 31.994 31.823 -0.038 0.000 0.906 125 V HN 0.383 nan 8.190 nan 0.000 0.433 126 V N 2.216 122.096 119.914 -0.056 0.000 2.971 126 V HA 0.732 4.860 4.120 0.014 0.000 0.309 126 V C -0.701 175.607 176.094 0.357 0.000 1.130 126 V CA -0.455 61.915 62.300 0.117 0.000 0.964 126 V CB 2.313 34.270 31.823 0.225 0.000 1.029 126 V HN 0.825 nan 8.190 nan 0.000 0.427 127 R N 2.551 123.286 120.500 0.391 0.000 2.808 127 R HA 0.614 4.962 4.340 0.014 0.000 0.272 127 R C -2.297 174.287 176.300 0.474 0.000 0.995 127 R CA -0.557 55.864 56.100 0.535 0.000 0.917 127 R CB 2.294 32.877 30.300 0.472 0.000 1.217 127 R HN 0.556 nan 8.270 nan 0.000 0.471 128 F N 2.797 122.889 119.950 0.237 0.000 2.436 128 F HA 0.571 5.106 4.527 0.012 0.000 0.340 128 F C -1.255 174.674 175.800 0.215 0.000 1.113 128 F CA -0.322 57.642 58.000 -0.061 0.000 1.022 128 F CB 1.471 40.096 39.000 -0.625 0.000 1.128 128 F HN 0.527 nan 8.300 nan 0.000 0.466 129 W N 8.078 129.030 121.300 -0.579 0.000 3.326 129 W HA 0.412 5.081 4.660 0.016 0.000 0.333 129 W C 0.109 176.399 176.519 -0.382 0.000 1.108 129 W CA -0.122 57.076 57.345 -0.245 0.000 1.245 129 W CB 1.633 31.041 29.460 -0.088 0.000 1.331 129 W HN 0.988 nan 8.180 nan 0.000 0.464 130 G N 2.843 111.156 108.800 -0.811 0.000 2.889 130 G HA2 -0.405 3.563 3.960 0.014 0.000 0.308 130 G HA3 -0.405 3.563 3.960 0.014 0.000 0.308 130 G C 0.607 175.308 174.900 -0.332 0.000 1.248 130 G CA 1.951 46.690 45.100 -0.602 0.000 0.982 130 G HN 1.262 nan 8.290 nan 0.000 0.571 131 T N -1.846 112.500 114.554 -0.346 0.000 3.231 131 T HA 0.648 5.006 4.350 0.014 0.000 0.292 131 T C 0.223 174.763 174.700 -0.266 0.000 1.001 131 T CA 1.288 63.290 62.100 -0.163 0.000 0.920 131 T CB -0.105 68.739 68.868 -0.041 0.000 1.140 131 T HN 2.191 nan 8.240 nan 0.000 0.525 132 S N -0.620 114.581 115.700 -0.832 0.000 2.570 132 S HA 0.676 5.154 4.470 0.014 0.000 0.270 132 S C -1.483 172.634 174.600 -0.805 0.000 1.149 132 S CA -1.227 56.658 58.200 -0.524 0.000 0.837 132 S CB 0.364 63.505 63.200 -0.098 0.000 1.124 132 S HN 0.380 nan 8.310 nan 0.000 0.465 133 W N 1.450 122.698 121.300 -0.088 0.000 2.202 133 W HA 0.546 5.213 4.660 0.012 0.000 0.332 133 W C 0.602 177.133 176.519 0.020 0.000 1.263 133 W CA -0.012 57.394 57.345 0.102 0.000 1.223 133 W CB 0.450 30.062 29.460 0.253 0.000 1.128 133 W HN 0.655 nan 8.180 nan 0.000 0.573 134 Q N 1.014 120.978 119.800 0.274 0.000 2.359 134 Q HA 0.346 4.695 4.340 0.014 0.000 0.274 134 Q C -0.468 175.585 176.000 0.088 0.000 1.074 134 Q CA -0.992 54.890 55.803 0.133 0.000 0.810 134 Q CB 2.224 31.006 28.738 0.074 0.000 1.342 134 Q HN 0.468 nan 8.270 nan 0.000 0.427 135 T N -1.671 112.885 114.554 0.003 0.000 2.869 135 T HA 0.374 4.732 4.350 0.014 0.000 0.295 135 T C 0.303 174.921 174.700 -0.137 0.000 0.987 135 T CA -0.652 61.396 62.100 -0.086 0.000 1.109 135 T CB 0.862 69.655 68.868 -0.126 0.000 0.932 135 T HN 0.286 nan 8.240 nan 0.000 0.518 136 V N 5.616 125.380 119.914 -0.250 0.000 2.637 136 V HA 0.211 4.339 4.120 0.014 0.000 0.296 136 V C -1.762 174.194 176.094 -0.230 0.000 1.046 136 V CA -1.583 60.519 62.300 -0.330 0.000 1.066 136 V CB 0.506 31.892 31.823 -0.728 0.000 0.968 136 V HN 0.857 nan 8.190 nan 0.000 0.483 137 P HA 0.105 nan 4.420 nan 0.000 0.264 137 P C 0.782 178.012 177.300 -0.117 0.000 1.179 137 P CA 1.385 64.413 63.100 -0.119 0.000 0.763 137 P CB 0.289 31.936 31.700 -0.089 0.000 0.806 138 G N 1.328 110.071 108.800 -0.096 0.000 2.168 138 G HA2 -0.194 3.774 3.960 0.014 0.000 0.257 138 G HA3 -0.194 3.774 3.960 0.014 0.000 0.257 138 G C 0.522 175.361 174.900 -0.101 0.000 0.997 138 G CA 0.089 45.140 45.100 -0.081 0.000 0.708 138 G HN 0.865 nan 8.290 nan 0.000 0.520 139 A N 0.148 122.879 122.820 -0.148 0.000 2.406 139 A HA 0.638 4.966 4.320 0.014 0.000 0.243 139 A C -1.071 176.382 177.584 -0.219 0.000 1.082 139 A CA -0.474 51.452 52.037 -0.186 0.000 0.786 139 A CB 0.074 18.932 19.000 -0.237 0.000 1.029 139 A HN 0.246 nan 8.150 nan 0.000 0.495 140 P HA 0.065 nan 4.420 nan 0.000 0.265 140 P C 0.882 177.892 177.300 -0.482 0.000 1.193 140 P CA 0.526 63.396 63.100 -0.385 0.000 0.765 140 P CB 0.749 32.064 31.700 -0.642 0.000 0.823 141 S N 2.802 118.364 115.700 -0.229 0.000 2.469 141 S HA -0.131 4.348 4.470 0.014 0.000 0.238 141 S C 1.567 176.101 174.600 -0.108 0.000 0.998 141 S CA 0.281 58.396 58.200 -0.142 0.000 0.957 141 S CB -1.008 62.173 63.200 -0.030 0.000 0.764 141 S HN 0.711 nan 8.310 nan 0.000 0.514 142 W N 1.131 122.400 121.300 -0.050 0.000 2.465 142 W HA 0.135 4.799 4.660 0.007 0.000 0.268 142 W C 1.277 177.740 176.519 -0.093 0.000 1.242 142 W CA -0.160 57.144 57.345 -0.070 0.000 1.248 142 W CB -0.861 28.552 29.460 -0.078 0.000 1.118 142 W HN 0.273 nan 8.180 nan 0.000 0.587 143 L N 1.204 122.098 121.223 -0.549 0.000 2.201 143 L HA -0.192 4.156 4.340 0.014 0.000 0.212 143 L C 2.325 179.088 176.870 -0.179 0.000 1.105 143 L CA 1.312 55.888 54.840 -0.439 0.000 0.775 143 L CB -0.680 40.993 42.059 -0.645 0.000 0.913 143 L HN -0.163 nan 8.230 nan 0.000 0.440 144 D N 0.081 120.401 120.400 -0.132 0.000 2.092 144 D HA -0.231 4.418 4.640 0.014 0.000 0.193 144 D C 2.066 178.349 176.300 -0.028 0.000 0.994 144 D CA 1.233 55.193 54.000 -0.067 0.000 0.828 144 D CB -0.209 40.562 40.800 -0.049 0.000 0.963 144 D HN 0.133 nan 8.370 nan 0.000 0.450 145 L N 0.923 122.144 121.223 -0.004 0.000 1.994 145 L HA -0.099 4.249 4.340 0.014 0.000 0.208 145 L C -0.944 175.925 176.870 -0.002 0.000 1.071 145 L CA 1.898 56.742 54.840 0.007 0.000 0.745 145 L CB -1.408 40.664 42.059 0.021 0.000 0.892 145 L HN 0.021 nan 8.230 nan 0.000 0.431 146 P HA -0.179 nan 4.420 nan 0.000 0.216 146 P C 1.965 179.230 177.300 -0.057 0.000 1.150 146 P CA 1.470 64.551 63.100 -0.032 0.000 0.837 146 P CB -0.077 31.608 31.700 -0.026 0.000 0.786 147 I N -0.601 119.938 120.570 -0.050 0.000 2.500 147 I HA -0.115 4.063 4.170 0.014 0.000 0.252 147 I C 2.215 178.347 176.117 0.025 0.000 1.142 147 I CA 1.234 62.515 61.300 -0.032 0.000 1.451 147 I CB -0.859 37.135 38.000 -0.011 0.000 1.093 147 I HN -0.002 nan 8.210 nan 0.000 0.430 148 K N 1.502 121.914 120.400 0.020 0.000 2.097 148 K HA -0.087 4.241 4.320 0.014 0.000 0.205 148 K C 1.908 178.530 176.600 0.037 0.000 1.050 148 K CA 1.310 57.619 56.287 0.038 0.000 0.938 148 K CB -0.409 32.105 32.500 0.024 0.000 0.718 148 K HN 0.037 nan 8.250 nan 0.000 0.442 149 V N 0.917 120.838 119.914 0.013 0.000 2.358 149 V HA -0.156 3.972 4.120 0.014 0.000 0.246 149 V C 2.188 178.288 176.094 0.012 0.000 1.047 149 V CA 1.578 63.883 62.300 0.008 0.000 1.035 149 V CB -0.403 31.415 31.823 -0.008 0.000 0.658 149 V HN 0.415 nan 8.190 nan 0.000 0.452 150 L N 0.513 121.726 121.223 -0.017 0.000 2.141 150 L HA -0.102 4.246 4.340 0.014 0.000 0.209 150 L C 2.089 179.018 176.870 0.098 0.000 1.094 150 L CA 1.850 56.669 54.840 -0.035 0.000 0.763 150 L CB -0.923 41.001 42.059 -0.225 0.000 0.908 150 L HN 0.275 nan 8.230 nan 0.000 0.437 151 N N 0.327 119.119 118.700 0.155 0.000 2.223 151 N HA -0.091 4.657 4.740 0.014 0.000 0.185 151 N C 1.739 177.352 175.510 0.173 0.000 1.016 151 N CA 1.302 54.500 53.050 0.247 0.000 0.863 151 N CB -0.263 38.349 38.487 0.208 0.000 0.983 151 N HN 0.524 nan 8.380 nan 0.000 0.429 152 A N 0.151 123.037 122.820 0.110 0.000 2.225 152 A HA -0.107 4.221 4.320 0.014 0.000 0.215 152 A C 0.620 178.255 177.584 0.085 0.000 1.164 152 A CA 0.539 52.625 52.037 0.082 0.000 0.710 152 A CB -0.217 18.815 19.000 0.054 0.000 0.780 152 A HN 0.138 nan 8.150 nan 0.000 0.473 153 D N -0.449 120.017 120.400 0.110 0.000 2.479 153 D HA 0.204 4.852 4.640 0.014 0.000 0.218 153 D C 0.978 177.356 176.300 0.131 0.000 1.131 153 D CA -0.308 53.756 54.000 0.105 0.000 0.916 153 D CB 0.491 41.352 40.800 0.101 0.000 1.022 153 D HN 0.083 nan 8.370 nan 0.000 0.515 154 Q N 2.451 122.311 119.800 0.100 0.000 2.123 154 Q HA -0.014 4.335 4.340 0.014 0.000 0.199 154 Q C 1.865 177.913 176.000 0.080 0.000 0.966 154 Q CA 1.172 57.032 55.803 0.094 0.000 0.845 154 Q CB -0.243 28.535 28.738 0.067 0.000 0.907 154 Q HN 0.687 nan 8.270 nan 0.000 0.439 155 G N -0.368 108.470 108.800 0.063 0.000 2.422 155 G HA2 -0.233 3.736 3.960 0.014 0.000 0.218 155 G HA3 -0.233 3.736 3.960 0.014 0.000 0.218 155 G C 1.477 176.405 174.900 0.047 0.000 1.146 155 G CA 1.391 46.518 45.100 0.044 0.000 0.769 155 G HN 0.330 nan 8.290 nan 0.000 0.547 156 T N 0.354 114.960 114.554 0.087 0.000 2.812 156 T HA -0.098 4.260 4.350 0.014 0.000 0.264 156 T C 2.702 177.457 174.700 0.092 0.000 1.042 156 T CA 1.636 63.802 62.100 0.111 0.000 1.140 156 T CB -0.223 68.760 68.868 0.192 0.000 0.870 156 T HN 0.384 nan 8.240 nan 0.000 0.445 157 S N 0.939 116.729 115.700 0.149 0.000 2.406 157 S HA 0.065 4.543 4.470 0.014 0.000 0.228 157 S C 2.333 176.946 174.600 0.022 0.000 1.020 157 S CA 1.097 59.375 58.200 0.130 0.000 0.965 157 S CB -0.364 63.018 63.200 0.304 0.000 0.798 157 S HN 0.461 nan 8.310 nan 0.000 0.488 158 A N 0.732 123.568 122.820 0.028 0.000 1.898 158 A HA 0.011 4.339 4.320 0.014 0.000 0.216 158 A C 2.364 179.909 177.584 -0.065 0.000 1.181 158 A CA 2.032 54.065 52.037 -0.005 0.000 0.620 158 A CB -1.545 17.459 19.000 0.006 0.000 0.819 158 A HN 0.567 nan 8.150 nan 0.000 0.442 159 T N -0.292 114.216 114.554 -0.076 0.000 2.684 159 T HA -0.132 4.226 4.350 0.014 0.000 0.267 159 T C 1.883 176.457 174.700 -0.209 0.000 1.036 159 T CA 1.686 63.711 62.100 -0.125 0.000 1.148 159 T CB -0.392 68.410 68.868 -0.110 0.000 0.863 159 T HN 0.144 nan 8.240 nan 0.000 0.436 160 V N 1.355 121.086 119.914 -0.305 0.000 2.295 160 V HA -0.211 3.917 4.120 0.014 0.000 0.246 160 V C 2.617 178.456 176.094 -0.425 0.000 1.049 160 V CA 1.682 63.677 62.300 -0.510 0.000 1.024 160 V CB -0.659 30.563 31.823 -1.002 0.000 0.648 160 V HN 0.515 nan 8.190 nan 0.000 0.447 161 Q N -0.906 118.708 119.800 -0.310 0.000 2.061 161 Q HA -0.266 4.082 4.340 0.014 0.000 0.204 161 Q C 2.294 178.231 176.000 -0.105 0.000 0.984 161 Q CA 2.086 57.820 55.803 -0.114 0.000 0.846 161 Q CB -0.304 28.428 28.738 -0.010 0.000 0.902 161 Q HN 0.555 nan 8.270 nan 0.000 0.421 162 M N 0.089 119.623 119.600 -0.109 0.000 2.082 162 M HA -0.250 4.238 4.480 0.014 0.000 0.258 162 M C 2.106 178.347 176.300 -0.099 0.000 1.069 162 M CA 1.614 56.859 55.300 -0.091 0.000 1.102 162 M CB -0.282 32.263 32.600 -0.093 0.000 1.336 162 M HN 0.217 nan 8.290 nan 0.000 0.404 163 L N -0.823 120.317 121.223 -0.137 0.000 2.044 163 L HA -0.208 4.141 4.340 0.014 0.000 0.205 163 L C 2.297 179.115 176.870 -0.087 0.000 1.075 163 L CA 0.642 55.407 54.840 -0.125 0.000 0.747 163 L CB -0.508 41.444 42.059 -0.177 0.000 0.903 163 L HN 0.251 nan 8.230 nan 0.000 0.435 164 L N -0.134 121.021 121.223 -0.113 0.000 2.027 164 L HA -0.181 4.167 4.340 0.014 0.000 0.206 164 L C 2.218 179.058 176.870 -0.050 0.000 1.074 164 L CA 1.693 56.482 54.840 -0.084 0.000 0.745 164 L CB -1.181 40.823 42.059 -0.092 0.000 0.898 164 L HN 0.269 nan 8.230 nan 0.000 0.433 165 N N -0.925 117.744 118.700 -0.051 0.000 2.300 165 N HA -0.086 4.662 4.740 0.014 0.000 0.179 165 N C 1.111 176.607 175.510 -0.023 0.000 1.016 165 N CA 1.097 54.126 53.050 -0.035 0.000 0.876 165 N CB 0.061 38.524 38.487 -0.040 0.000 0.979 165 N HN 0.343 nan 8.380 nan 0.000 0.432 166 D N -1.592 118.791 120.400 -0.028 0.000 3.194 166 D HA 0.108 4.756 4.640 0.014 0.000 0.290 166 D C 1.693 177.988 176.300 -0.008 0.000 1.280 166 D CA 0.903 54.892 54.000 -0.017 0.000 1.058 166 D CB -0.762 40.025 40.800 -0.022 0.000 1.241 166 D HN -0.040 nan 8.370 nan 0.000 0.421 167 T N 0.809 115.353 114.554 -0.017 0.000 2.665 167 T HA -0.219 4.139 4.350 0.014 0.000 0.268 167 T C 2.122 176.846 174.700 0.040 0.000 1.035 167 T CA 1.423 63.523 62.100 0.001 0.000 1.151 167 T CB -0.797 68.046 68.868 -0.041 0.000 0.862 167 T HN 0.221 nan 8.240 nan 0.000 0.438 168 c N 2.742 121.356 118.600 0.023 0.000 2.418 168 c HA -0.040 4.538 4.570 0.014 0.000 0.280 168 c C -0.077 173.999 174.090 -0.023 0.000 1.223 168 c CA 1.170 57.515 56.329 0.026 0.000 1.736 168 c CB -1.242 41.287 42.510 0.030 0.000 2.056 168 c HN 0.443 nan 8.230 nan 0.000 0.459 169 P HA -0.103 nan 4.420 nan 0.000 0.218 169 P C 1.832 179.111 177.300 -0.034 0.000 1.149 169 P CA 1.398 64.480 63.100 -0.031 0.000 0.817 169 P CB -0.387 31.311 31.700 -0.003 0.000 0.785 170 L N -1.670 119.556 121.223 0.005 0.000 2.027 170 L HA -0.115 4.233 4.340 0.014 0.000 0.206 170 L C 2.536 179.433 176.870 0.045 0.000 1.074 170 L CA 1.543 56.396 54.840 0.021 0.000 0.745 170 L CB -0.870 41.212 42.059 0.039 0.000 0.898 170 L HN -0.206 nan 8.230 nan 0.000 0.433 171 F N -0.384 119.502 119.950 -0.106 0.000 2.134 171 F HA -0.169 4.365 4.527 0.013 0.000 0.299 171 F C 2.105 177.779 175.800 -0.211 0.000 1.097 171 F CA 1.799 59.724 58.000 -0.126 0.000 1.264 171 F CB -0.519 38.407 39.000 -0.124 0.000 1.001 171 F HN -0.119 nan 8.300 nan 0.000 0.479 172 V N 0.915 120.600 119.914 -0.381 0.000 2.407 172 V HA -0.275 3.853 4.120 0.014 0.000 0.248 172 V C 2.502 178.389 176.094 -0.345 0.000 1.055 172 V CA 2.031 64.034 62.300 -0.495 0.000 1.049 172 V CB -0.713 30.882 31.823 -0.380 0.000 0.662 172 V HN 0.259 nan 8.190 nan 0.000 0.455 173 R N 0.268 120.634 120.500 -0.223 0.000 2.105 173 R HA -0.126 4.223 4.340 0.014 0.000 0.239 173 R C 2.387 178.566 176.300 -0.202 0.000 1.135 173 R CA 1.537 57.533 56.100 -0.173 0.000 0.967 173 R CB -0.677 29.563 30.300 -0.100 0.000 0.861 173 R HN 0.598 nan 8.270 nan 0.000 0.442 174 G N 0.418 109.084 108.800 -0.223 0.000 2.494 174 G HA2 -0.116 3.853 3.960 0.014 0.000 0.216 174 G HA3 -0.116 3.853 3.960 0.014 0.000 0.216 174 G C 1.421 176.148 174.900 -0.289 0.000 1.140 174 G CA -0.068 44.906 45.100 -0.210 0.000 0.801 174 G HN 0.100 nan 8.290 nan 0.000 0.536 175 L N -0.027 120.946 121.223 -0.417 0.000 2.056 175 L HA 0.034 4.382 4.340 0.014 0.000 0.207 175 L C 2.800 179.429 176.870 -0.401 0.000 1.078 175 L CA 0.654 55.285 54.840 -0.349 0.000 0.749 175 L CB -0.251 41.584 42.059 -0.373 0.000 0.901 175 L HN 0.187 nan 8.230 nan 0.000 0.433 176 L N -0.634 120.349 121.223 -0.400 0.000 2.141 176 L HA -0.199 4.149 4.340 0.014 0.000 0.209 176 L C 2.549 179.185 176.870 -0.391 0.000 1.094 176 L CA 1.091 55.661 54.840 -0.451 0.000 0.763 176 L CB -0.398 41.427 42.059 -0.390 0.000 0.908 176 L HN 0.358 nan 8.230 nan 0.000 0.437 177 E N 0.575 120.594 120.200 -0.301 0.000 2.028 177 E HA -0.188 4.170 4.350 0.014 0.000 0.190 177 E C 2.241 178.675 176.600 -0.275 0.000 0.984 177 E CA 1.055 57.312 56.400 -0.238 0.000 0.800 177 E CB 0.012 29.612 29.700 -0.166 0.000 0.758 177 E HN 0.392 nan 8.360 nan 0.000 0.448 178 A N 0.438 123.092 122.820 -0.278 0.000 2.015 178 A HA -0.017 4.311 4.320 0.014 0.000 0.219 178 A C 2.067 179.381 177.584 -0.451 0.000 1.163 178 A CA 1.430 53.326 52.037 -0.236 0.000 0.646 178 A CB -0.421 18.517 19.000 -0.103 0.000 0.806 178 A HN 0.375 nan 8.150 nan 0.000 0.448 179 G N -1.080 107.162 108.800 -0.930 0.000 3.605 179 G HA2 0.181 4.150 3.960 0.014 0.000 0.277 179 G HA3 0.181 4.150 3.960 0.014 0.000 0.277 179 G C 1.016 175.293 174.900 -1.039 0.000 1.093 179 G CA 0.483 44.456 45.100 -1.877 0.000 0.821 179 G HN 0.514 nan 8.290 nan 0.000 0.532 180 K N 1.272 121.318 120.400 -0.590 0.000 2.089 180 K HA -0.201 4.127 4.320 0.014 0.000 0.210 180 K C 2.526 178.981 176.600 -0.242 0.000 1.048 180 K CA 2.032 58.108 56.287 -0.352 0.000 0.926 180 K CB 0.002 32.359 32.500 -0.237 0.000 0.714 180 K HN 0.395 nan 8.250 nan 0.000 0.448 181 S N -0.376 115.192 115.700 -0.219 0.000 2.496 181 S HA -0.037 4.441 4.470 0.014 0.000 0.224 181 S C 1.240 175.797 174.600 -0.072 0.000 0.996 181 S CA 0.718 58.854 58.200 -0.107 0.000 0.927 181 S CB 0.130 63.289 63.200 -0.068 0.000 0.774 181 S HN 0.266 nan 8.310 nan 0.000 0.524 182 D N 1.936 122.265 120.400 -0.119 0.000 2.197 182 D HA 0.179 4.827 4.640 0.014 0.000 0.212 182 D C 1.935 178.223 176.300 -0.021 0.000 0.963 182 D CA 0.682 54.666 54.000 -0.027 0.000 0.864 182 D CB -0.275 40.626 40.800 0.168 0.000 1.009 182 D HN 0.333 nan 8.370 nan 0.000 0.479 183 L N 0.864 122.035 121.223 -0.086 0.000 2.083 183 L HA -0.089 4.259 4.340 0.014 0.000 0.209 183 L C 1.536 178.530 176.870 0.206 0.000 1.083 183 L CA 1.130 56.014 54.840 0.073 0.000 0.752 183 L CB -0.217 41.758 42.059 -0.141 0.000 0.899 183 L HN -0.068 nan 8.230 nan 0.000 0.433 184 E N 0.669 120.922 120.200 0.088 0.000 2.394 184 E HA 0.025 4.383 4.350 0.014 0.000 0.191 184 E C 0.034 176.719 176.600 0.140 0.000 1.044 184 E CA -0.193 56.278 56.400 0.119 0.000 0.939 184 E CB 0.182 29.907 29.700 0.040 0.000 1.089 184 E HN 0.440 nan 8.360 nan 0.000 0.456 185 K N 0.720 121.226 120.400 0.176 0.000 2.185 185 K HA 0.193 4.521 4.320 0.014 0.000 0.271 185 K C -0.016 176.756 176.600 0.287 0.000 1.013 185 K CA -0.429 55.951 56.287 0.154 0.000 0.943 185 K CB 1.000 33.525 32.500 0.041 0.000 0.998 185 K HN -0.245 nan 8.250 nan 0.000 0.468 186 Q N 2.248 122.185 119.800 0.229 0.000 2.341 186 Q HA 0.242 4.590 4.340 0.014 0.000 0.268 186 Q C -1.044 175.105 176.000 0.248 0.000 1.013 186 Q CA -0.585 55.391 55.803 0.288 0.000 0.798 186 Q CB 2.041 30.913 28.738 0.223 0.000 1.253 186 Q HN 0.645 nan 8.270 nan 0.000 0.457 187 E N 1.973 122.357 120.200 0.306 0.000 2.210 187 E HA 0.346 4.704 4.350 0.014 0.000 0.266 187 E C -0.649 176.052 176.600 0.168 0.000 0.883 187 E CA -0.655 55.872 56.400 0.212 0.000 0.761 187 E CB 2.165 31.982 29.700 0.195 0.000 1.156 187 E HN 0.267 nan 8.360 nan 0.000 0.412 188 K N 3.213 123.687 120.400 0.124 0.000 2.298 188 K HA 0.241 4.569 4.320 0.014 0.000 0.280 188 K C -2.145 174.505 176.600 0.084 0.000 1.032 188 K CA -1.547 54.787 56.287 0.079 0.000 0.958 188 K CB 0.340 32.893 32.500 0.089 0.000 0.978 188 K HN 0.199 nan 8.250 nan 0.000 0.472 189 P HA 0.026 nan 4.420 nan 0.000 0.271 189 P C -0.620 176.750 177.300 0.117 0.000 1.216 189 P CA -0.185 62.984 63.100 0.115 0.000 0.771 189 P CB 0.776 32.431 31.700 -0.074 0.000 0.864 190 V N 2.871 122.898 119.914 0.190 0.000 2.513 190 V HA 0.682 4.810 4.120 0.014 0.000 0.299 190 V C 0.391 176.667 176.094 0.303 0.000 1.035 190 V CA -0.551 61.874 62.300 0.207 0.000 0.889 190 V CB 1.506 33.452 31.823 0.204 0.000 0.988 190 V HN 0.789 nan 8.190 nan 0.000 0.440 191 A N 4.375 127.356 122.820 0.268 0.000 2.413 191 A HA 1.027 5.355 4.320 0.014 0.000 0.307 191 A C -1.393 176.430 177.584 0.399 0.000 1.087 191 A CA -0.630 51.524 52.037 0.196 0.000 0.750 191 A CB 1.598 20.580 19.000 -0.030 0.000 1.296 191 A HN 1.270 nan 8.150 nan 0.000 0.423 192 W N 0.247 121.573 121.300 0.043 0.000 3.137 192 W HA 0.703 5.370 4.660 0.013 0.000 0.324 192 W C -2.374 174.270 176.519 0.210 0.000 1.253 192 W CA -0.955 56.433 57.345 0.072 0.000 1.183 192 W CB 0.810 30.277 29.460 0.011 0.000 1.424 192 W HN 0.546 nan 8.180 nan 0.000 0.566 193 L N 3.635 125.091 121.223 0.389 0.000 2.334 193 L HA 0.823 5.172 4.340 0.014 0.000 0.276 193 L C 0.216 177.456 176.870 0.615 0.000 1.014 193 L CA -0.877 54.249 54.840 0.477 0.000 0.815 193 L CB 1.838 44.267 42.059 0.616 0.000 1.268 193 L HN 0.727 nan 8.230 nan 0.000 0.428 194 S N 0.516 116.589 115.700 0.622 0.000 2.671 194 S HA 0.871 5.350 4.470 0.014 0.000 0.277 194 S C -0.743 174.067 174.600 0.351 0.000 1.165 194 S CA -0.592 57.960 58.200 0.588 0.000 0.822 194 S CB 2.071 65.581 63.200 0.517 0.000 1.150 194 S HN 0.682 nan 8.310 nan 0.000 0.479 195 S N -0.636 115.245 115.700 0.302 0.000 2.697 195 S HA 0.915 5.393 4.470 0.014 0.000 0.289 195 S C -1.218 173.440 174.600 0.097 0.000 1.149 195 S CA -0.749 57.473 58.200 0.037 0.000 0.850 195 S CB 1.324 64.422 63.200 -0.170 0.000 1.151 195 S HN 1.839 nan 8.310 nan 0.000 0.491 196 V N 1.131 121.057 119.914 0.021 0.000 3.077 196 V HA 0.590 4.718 4.120 0.014 0.000 0.299 196 V C -2.919 173.184 176.094 0.015 0.000 1.276 196 V CA -1.910 60.416 62.300 0.043 0.000 0.993 196 V CB 2.270 34.120 31.823 0.044 0.000 1.076 196 V HN 0.900 nan 8.190 nan 0.000 0.434 197 P HA 0.246 nan 4.420 nan 0.000 0.270 197 P C -0.956 176.354 177.300 0.017 0.000 1.227 197 P CA 0.298 63.416 63.100 0.031 0.000 0.788 197 P CB 0.431 32.160 31.700 0.048 0.000 0.926 198 S N -1.230 114.483 115.700 0.022 0.000 2.677 198 S HA 0.354 4.832 4.470 0.014 0.000 0.304 198 S C 1.260 175.869 174.600 0.015 0.000 1.108 198 S CA 0.198 58.402 58.200 0.008 0.000 0.944 198 S CB 1.019 64.214 63.200 -0.008 0.000 1.127 198 S HN 0.391 nan 8.310 nan 0.000 0.511 199 S N 0.675 116.373 115.700 -0.004 0.000 2.419 199 S HA 0.094 4.572 4.470 0.014 0.000 0.233 199 S C 0.943 175.544 174.600 0.002 0.000 1.016 199 S CA 0.440 58.640 58.200 -0.001 0.000 0.974 199 S CB -0.972 62.221 63.200 -0.012 0.000 0.786 199 S HN 1.338 nan 8.310 nan 0.000 0.492 200 A N 2.271 125.072 122.820 -0.032 0.000 2.302 200 A HA 0.468 4.796 4.320 0.014 0.000 0.295 200 A C 0.037 177.658 177.584 0.061 0.000 1.235 200 A CA -0.491 51.520 52.037 -0.043 0.000 0.876 200 A CB -0.417 18.450 19.000 -0.221 0.000 1.133 200 A HN 0.574 nan 8.150 nan 0.000 0.533 201 H N 2.099 121.179 119.070 0.016 0.000 3.115 201 H HA 0.234 4.798 4.556 0.013 0.000 0.324 201 H C 1.458 176.856 175.328 0.118 0.000 1.007 201 H CA 1.538 57.617 56.048 0.052 0.000 1.385 201 H CB 0.364 30.145 29.762 0.032 0.000 1.351 201 H HN 1.538 nan 8.280 nan 0.000 0.592 202 G N 2.776 111.356 108.800 -0.366 0.000 2.153 202 G HA2 -0.262 3.706 3.960 0.014 0.000 0.252 202 G HA3 -0.262 3.706 3.960 0.014 0.000 0.252 202 G C -0.268 174.555 174.900 -0.128 0.000 0.994 202 G CA 0.627 45.527 45.100 -0.333 0.000 0.698 202 G HN 0.941 nan 8.290 nan 0.000 0.521 203 H N -0.845 118.153 119.070 -0.120 0.000 2.731 203 H HA 0.858 5.422 4.556 0.014 0.000 0.368 203 H C 0.543 175.817 175.328 -0.090 0.000 1.168 203 H CA -0.535 55.452 56.048 -0.102 0.000 1.181 203 H CB 1.228 30.936 29.762 -0.089 0.000 1.743 203 H HN 0.280 nan 8.280 nan 0.000 0.547 204 R N 0.866 121.348 120.500 -0.030 0.000 2.808 204 R HA 0.325 4.673 4.340 0.014 0.000 0.272 204 R C -1.199 175.011 176.300 -0.149 0.000 0.995 204 R CA -1.025 55.023 56.100 -0.088 0.000 0.917 204 R CB 2.543 32.760 30.300 -0.138 0.000 1.217 204 R HN 0.543 nan 8.270 nan 0.000 0.471 205 Q N 2.282 121.984 119.800 -0.164 0.000 2.341 205 Q HA 0.295 4.644 4.340 0.014 0.000 0.268 205 Q C -1.244 174.564 176.000 -0.321 0.000 1.013 205 Q CA -0.797 54.871 55.803 -0.225 0.000 0.798 205 Q CB 1.062 29.719 28.738 -0.135 0.000 1.253 205 Q HN 0.233 nan 8.270 nan 0.000 0.457 206 L N 3.857 124.756 121.223 -0.542 0.000 2.371 206 L HA 0.426 4.775 4.340 0.014 0.000 0.272 206 L C -0.487 176.212 176.870 -0.284 0.000 1.124 206 L CA -0.258 54.179 54.840 -0.670 0.000 0.816 206 L CB 1.483 42.767 42.059 -1.292 0.000 1.129 206 L HN 0.442 nan 8.230 nan 0.000 0.448 207 V N 1.954 121.867 119.914 -0.003 0.000 2.487 207 V HA 0.345 4.473 4.120 0.014 0.000 0.298 207 V C -0.410 175.757 176.094 0.122 0.000 1.028 207 V CA -0.709 61.604 62.300 0.021 0.000 0.860 207 V CB 1.937 33.640 31.823 -0.199 0.000 0.991 207 V HN 0.882 nan 8.190 nan 0.000 0.427 208 c N 6.541 125.136 118.600 -0.009 0.000 2.239 208 c HA 0.533 5.111 4.570 0.014 0.000 0.323 208 c C 0.160 173.943 174.090 -0.512 0.000 1.205 208 c CA -0.423 55.728 56.329 -0.296 0.000 1.584 208 c CB -1.064 41.047 42.510 -0.665 0.000 2.201 208 c HN 0.936 nan 8.230 nan 0.000 0.475 209 H N 4.343 122.985 119.070 -0.713 0.000 2.489 209 H HA 0.500 5.064 4.556 0.013 0.000 0.322 209 H C -0.632 174.078 175.328 -1.029 0.000 1.091 209 H CA -0.547 54.871 56.048 -1.050 0.000 1.291 209 H CB 1.431 30.136 29.762 -1.762 0.000 1.436 209 H HN 0.436 nan 8.280 nan 0.000 0.480 210 V N 2.699 122.197 119.914 -0.693 0.000 2.409 210 V HA 0.206 4.334 4.120 0.014 0.000 0.290 210 V C 0.004 176.038 176.094 -0.100 0.000 1.017 210 V CA -0.518 61.576 62.300 -0.342 0.000 0.841 210 V CB 1.458 33.083 31.823 -0.330 0.000 1.003 210 V HN 0.728 nan 8.190 nan 0.000 0.426 211 S N 2.891 118.708 115.700 0.195 0.000 2.536 211 S HA 0.759 5.237 4.470 0.014 0.000 0.287 211 S C 0.584 175.423 174.600 0.400 0.000 1.101 211 S CA 0.515 58.948 58.200 0.389 0.000 0.950 211 S CB 1.608 65.187 63.200 0.633 0.000 1.056 211 S HN 1.912 nan 8.310 nan 0.000 0.481 212 G N 2.716 111.694 108.800 0.297 0.000 2.134 212 G HA2 -0.159 3.809 3.960 0.014 0.000 0.209 212 G HA3 -0.159 3.809 3.960 0.014 0.000 0.209 212 G C -0.242 174.780 174.900 0.204 0.000 0.993 212 G CA 0.208 45.429 45.100 0.203 0.000 0.669 212 G HN 1.152 nan 8.290 nan 0.000 0.519 213 F N -0.684 119.358 119.950 0.153 0.000 2.432 213 F HA 0.893 5.428 4.527 0.013 0.000 0.329 213 F C -0.342 175.641 175.800 0.305 0.000 1.076 213 F CA -2.549 55.471 58.000 0.033 0.000 1.018 213 F CB 1.197 40.035 39.000 -0.271 0.000 1.201 213 F HN 0.143 nan 8.300 nan 0.000 0.489 214 Y N 3.140 123.643 120.300 0.340 0.000 2.480 214 Y HA 0.445 5.003 4.550 0.013 0.000 0.329 214 Y C -2.825 173.405 175.900 0.549 0.000 1.127 214 Y CA -2.331 56.036 58.100 0.444 0.000 1.037 214 Y CB 2.345 40.960 38.460 0.257 0.000 1.320 214 Y HN 0.529 nan 8.280 nan 0.000 0.446 215 P HA 0.127 nan 4.420 nan 0.000 0.286 215 P C 0.009 177.296 177.300 -0.022 0.000 1.293 215 P CA -0.049 62.720 63.100 -0.552 0.000 0.770 215 P CB 1.327 32.847 31.700 -0.300 0.000 1.206 216 K N -0.211 120.033 120.400 -0.259 0.000 2.032 216 K HA -0.050 4.278 4.320 0.014 0.000 0.209 216 K C -1.194 175.367 176.600 -0.065 0.000 1.048 216 K CA 1.173 57.227 56.287 -0.388 0.000 0.927 216 K CB -1.742 30.218 32.500 -0.899 0.000 0.712 216 K HN 0.458 nan 8.250 nan 0.000 0.441 217 P HA -0.072 nan 4.420 nan 0.000 0.261 217 P C -1.345 176.016 177.300 0.101 0.000 1.183 217 P CA 0.343 63.423 63.100 -0.033 0.000 0.761 217 P CB 0.783 32.423 31.700 -0.100 0.000 0.785 218 V N 0.720 120.744 119.914 0.183 0.000 3.178 218 V HA 0.639 4.767 4.120 0.014 0.000 0.302 218 V C -1.757 174.426 176.094 0.150 0.000 1.262 218 V CA -1.143 61.225 62.300 0.113 0.000 1.030 218 V CB 2.263 34.008 31.823 -0.129 0.000 1.074 218 V HN 0.546 nan 8.190 nan 0.000 0.438 219 W N 2.281 123.515 121.300 -0.110 0.000 2.600 219 W HA 0.834 5.503 4.660 0.015 0.000 0.325 219 W C -1.665 174.750 176.519 -0.172 0.000 1.034 219 W CA -0.617 56.662 57.345 -0.111 0.000 1.226 219 W CB 1.965 31.373 29.460 -0.086 0.000 1.379 219 W HN 0.610 nan 8.180 nan 0.000 0.466 220 V N 8.006 127.636 119.914 -0.473 0.000 2.569 220 V HA 0.545 4.673 4.120 0.014 0.000 0.301 220 V C -0.735 174.879 176.094 -0.800 0.000 1.044 220 V CA -0.707 61.275 62.300 -0.531 0.000 0.874 220 V CB 1.415 32.976 31.823 -0.437 0.000 1.002 220 V HN 0.588 nan 8.190 nan 0.000 0.424 221 M N 4.590 123.685 119.600 -0.842 0.000 2.433 221 M HA 0.585 5.074 4.480 0.014 0.000 0.290 221 M C -2.033 174.019 176.300 -0.413 0.000 1.173 221 M CA -0.440 54.429 55.300 -0.719 0.000 0.905 221 M CB 2.468 34.392 32.600 -1.127 0.000 1.692 221 M HN 0.570 nan 8.290 nan 0.000 0.462 222 W N 5.648 126.797 121.300 -0.251 0.000 2.322 222 W HA 0.582 5.249 4.660 0.012 0.000 0.307 222 W C -0.633 175.827 176.519 -0.098 0.000 1.220 222 W CA -0.443 56.806 57.345 -0.159 0.000 1.210 222 W CB 0.959 30.327 29.460 -0.153 0.000 1.223 222 W HN 0.318 nan 8.180 nan 0.000 0.511 223 M N 3.589 123.295 119.600 0.176 0.000 2.528 223 M HA 0.442 4.931 4.480 0.014 0.000 0.321 223 M C -0.511 175.879 176.300 0.151 0.000 1.153 223 M CA -1.140 54.239 55.300 0.132 0.000 0.951 223 M CB 2.068 34.725 32.600 0.095 0.000 1.705 223 M HN 0.401 nan 8.290 nan 0.000 0.451 224 R N 0.542 121.114 120.500 0.121 0.000 2.358 224 R HA 0.511 4.860 4.340 0.014 0.000 0.309 224 R C 0.617 176.980 176.300 0.105 0.000 1.026 224 R CA 0.610 56.779 56.100 0.115 0.000 0.909 224 R CB 0.648 30.999 30.300 0.085 0.000 1.153 224 R HN 0.995 nan 8.270 nan 0.000 0.515 225 G N 3.549 112.424 108.800 0.124 0.000 2.634 225 G HA2 -0.404 3.564 3.960 0.014 0.000 0.318 225 G HA3 -0.404 3.564 3.960 0.014 0.000 0.318 225 G C 0.451 175.410 174.900 0.099 0.000 1.207 225 G CA 0.688 45.855 45.100 0.112 0.000 0.987 225 G HN 0.628 nan 8.290 nan 0.000 0.547 226 D N 1.117 121.565 120.400 0.079 0.000 2.354 226 D HA 0.137 4.785 4.640 0.014 0.000 0.209 226 D C 1.426 177.774 176.300 0.079 0.000 1.015 226 D CA 0.680 54.723 54.000 0.072 0.000 0.867 226 D CB 0.135 40.966 40.800 0.052 0.000 0.933 226 D HN 0.478 nan 8.370 nan 0.000 0.520 227 Q N 1.557 121.402 119.800 0.076 0.000 2.307 227 Q HA 0.064 4.412 4.340 0.014 0.000 0.259 227 Q C -0.630 175.421 176.000 0.085 0.000 0.998 227 Q CA -0.161 55.684 55.803 0.071 0.000 0.923 227 Q CB 0.522 29.292 28.738 0.054 0.000 1.196 227 Q HN 0.125 nan 8.270 nan 0.000 0.416 228 E N 3.298 123.555 120.200 0.094 0.000 2.366 228 E HA -0.022 4.336 4.350 0.014 0.000 0.266 228 E C -0.574 176.059 176.600 0.054 0.000 1.015 228 E CA -0.089 56.365 56.400 0.090 0.000 0.906 228 E CB 0.629 30.395 29.700 0.109 0.000 0.979 228 E HN 0.430 nan 8.360 nan 0.000 0.443 229 Q N 2.874 122.707 119.800 0.055 0.000 2.348 229 Q HA -0.010 4.338 4.340 0.014 0.000 0.251 229 Q C 0.361 176.363 176.000 0.002 0.000 1.113 229 Q CA 0.413 56.235 55.803 0.031 0.000 0.902 229 Q CB 0.676 29.444 28.738 0.050 0.000 1.333 229 Q HN 0.567 nan 8.270 nan 0.000 0.457 230 Q N 0.879 120.672 119.800 -0.012 0.000 2.437 230 Q HA -0.066 4.282 4.340 0.014 0.000 0.210 230 Q C 1.606 177.578 176.000 -0.047 0.000 0.972 230 Q CA 0.928 56.715 55.803 -0.028 0.000 0.903 230 Q CB 0.173 28.897 28.738 -0.023 0.000 0.967 230 Q HN 0.795 nan 8.270 nan 0.000 0.486 231 G N 0.518 109.286 108.800 -0.053 0.000 2.509 231 G HA2 -0.139 3.829 3.960 0.014 0.000 0.218 231 G HA3 -0.139 3.829 3.960 0.014 0.000 0.218 231 G C 0.503 175.367 174.900 -0.060 0.000 1.124 231 G CA 0.109 45.164 45.100 -0.075 0.000 0.776 231 G HN 0.198 nan 8.290 nan 0.000 0.547 232 T N 0.904 115.444 114.554 -0.022 0.000 2.819 232 T HA -0.049 4.309 4.350 0.014 0.000 0.282 232 T C -0.205 174.524 174.700 0.048 0.000 1.013 232 T CA 0.652 62.779 62.100 0.046 0.000 1.159 232 T CB -0.002 68.883 68.868 0.028 0.000 1.007 232 T HN 0.425 nan 8.240 nan 0.000 0.514 233 H N 3.352 122.386 119.070 -0.060 0.000 2.792 233 H HA 0.344 4.908 4.556 0.012 0.000 0.298 233 H C 0.257 175.528 175.328 -0.095 0.000 1.042 233 H CA -1.034 54.966 56.048 -0.081 0.000 1.300 233 H CB 0.480 30.194 29.762 -0.081 0.000 1.431 233 H HN 0.447 nan 8.280 nan 0.000 0.496 234 R N 3.357 123.879 120.500 0.037 0.000 2.347 234 R HA 0.153 4.501 4.340 0.014 0.000 0.304 234 R C 0.381 176.563 176.300 -0.197 0.000 1.072 234 R CA -0.037 55.984 56.100 -0.132 0.000 0.980 234 R CB 0.702 30.920 30.300 -0.137 0.000 0.986 234 R HN 0.735 nan 8.270 nan 0.000 0.448 235 G N 2.358 111.005 108.800 -0.254 0.000 2.553 235 G HA2 0.015 3.983 3.960 0.014 0.000 0.278 235 G HA3 0.015 3.983 3.960 0.014 0.000 0.278 235 G C -0.531 174.270 174.900 -0.165 0.000 1.349 235 G CA -0.551 44.420 45.100 -0.214 0.000 1.037 235 G HN 0.578 nan 8.290 nan 0.000 0.508 236 D N -0.817 119.537 120.400 -0.078 0.000 2.312 236 D HA 0.265 4.914 4.640 0.014 0.000 0.248 236 D C -0.245 176.046 176.300 -0.014 0.000 1.086 236 D CA 0.033 54.026 54.000 -0.011 0.000 0.948 236 D CB 0.974 41.812 40.800 0.063 0.000 1.162 236 D HN 0.077 nan 8.370 nan 0.000 0.446 237 F N 0.702 120.666 119.950 0.024 0.000 2.541 237 F HA 0.128 4.662 4.527 0.011 0.000 0.378 237 F C 0.612 176.582 175.800 0.284 0.000 1.068 237 F CA -0.032 58.010 58.000 0.070 0.000 1.199 237 F CB 0.227 39.016 39.000 -0.351 0.000 1.091 237 F HN -0.101 nan 8.300 nan 0.000 0.555 238 L N 6.476 128.046 121.223 0.580 0.000 2.322 238 L HA 0.467 4.815 4.340 0.014 0.000 0.281 238 L C -2.315 174.847 176.870 0.485 0.000 1.014 238 L CA -2.281 52.830 54.840 0.452 0.000 0.815 238 L CB 1.871 44.086 42.059 0.260 0.000 1.247 238 L HN 0.326 nan 8.230 nan 0.000 0.421 239 P HA 0.169 nan 4.420 nan 0.000 0.280 239 P C -1.084 176.170 177.300 -0.077 0.000 1.244 239 P CA -0.466 62.543 63.100 -0.152 0.000 0.784 239 P CB 0.997 32.557 31.700 -0.234 0.000 0.913 240 N N 1.080 119.704 118.700 -0.127 0.000 2.413 240 N HA 0.262 5.010 4.740 0.014 0.000 0.266 240 N C 1.168 176.624 175.510 -0.090 0.000 1.238 240 N CA -0.439 52.578 53.050 -0.056 0.000 0.972 240 N CB 0.525 39.009 38.487 -0.004 0.000 1.210 240 N HN 0.382 nan 8.380 nan 0.000 0.547 241 A N -0.257 122.536 122.820 -0.046 0.000 2.238 241 A HA -0.037 4.291 4.320 0.014 0.000 0.210 241 A C 0.537 178.093 177.584 -0.047 0.000 1.179 241 A CA 0.442 52.455 52.037 -0.041 0.000 0.827 241 A CB -0.168 18.820 19.000 -0.021 0.000 0.856 241 A HN 0.666 nan 8.150 nan 0.000 0.488 242 D N -0.394 119.975 120.400 -0.051 0.000 2.491 242 D HA 0.092 4.740 4.640 0.014 0.000 0.228 242 D C -0.186 176.069 176.300 -0.076 0.000 1.183 242 D CA -0.120 53.851 54.000 -0.048 0.000 0.827 242 D CB -0.852 39.934 40.800 -0.023 0.000 0.989 242 D HN 0.430 nan 8.370 nan 0.000 0.494 243 E N -0.285 119.849 120.200 -0.109 0.000 2.320 243 E HA -0.182 4.176 4.350 0.014 0.000 0.234 243 E C -0.404 176.112 176.600 -0.141 0.000 1.183 243 E CA 0.938 57.251 56.400 -0.145 0.000 0.713 243 E CB -1.947 27.678 29.700 -0.125 0.000 1.226 243 E HN 0.711 nan 8.360 nan 0.000 0.382 244 T N -3.702 110.754 114.554 -0.164 0.000 2.864 244 T HA 0.689 5.047 4.350 0.014 0.000 0.289 244 T C -0.445 174.029 174.700 -0.376 0.000 1.082 244 T CA -0.923 61.110 62.100 -0.111 0.000 1.009 244 T CB 1.415 70.290 68.868 0.011 0.000 1.234 244 T HN 0.244 nan 8.240 nan 0.000 0.526 245 W N -0.352 120.780 121.300 -0.279 0.000 2.647 245 W HA 0.704 5.369 4.660 0.009 0.000 0.353 245 W C -0.994 175.298 176.519 -0.378 0.000 1.080 245 W CA -0.946 56.151 57.345 -0.413 0.000 1.208 245 W CB 1.485 30.516 29.460 -0.715 0.000 1.396 245 W HN 0.814 nan 8.180 nan 0.000 0.573 246 Y N 2.317 122.740 120.300 0.206 0.000 2.477 246 Y HA 0.719 5.278 4.550 0.014 0.000 0.347 246 Y C -1.610 174.449 175.900 0.265 0.000 0.981 246 Y CA -1.297 56.956 58.100 0.255 0.000 1.033 246 Y CB 1.385 39.969 38.460 0.206 0.000 1.245 246 Y HN 0.399 nan 8.280 nan 0.000 0.455 247 L N 5.608 126.766 121.223 -0.107 0.000 2.506 247 L HA 0.478 4.826 4.340 0.014 0.000 0.257 247 L C -1.907 174.670 176.870 -0.488 0.000 0.964 247 L CA -0.297 54.419 54.840 -0.206 0.000 0.836 247 L CB 2.366 44.232 42.059 -0.322 0.000 1.384 247 L HN 0.765 nan 8.230 nan 0.000 0.410 248 Q N 3.418 123.022 119.800 -0.328 0.000 2.397 248 Q HA 0.908 5.256 4.340 0.014 0.000 0.275 248 Q C -1.745 174.073 176.000 -0.304 0.000 1.090 248 Q CA -0.990 54.582 55.803 -0.384 0.000 0.809 248 Q CB 2.455 30.968 28.738 -0.375 0.000 1.362 248 Q HN 0.824 nan 8.270 nan 0.000 0.431 249 A N 1.738 124.390 122.820 -0.280 0.000 2.311 249 A HA 0.627 4.955 4.320 0.014 0.000 0.306 249 A C -0.212 177.422 177.584 0.083 0.000 1.189 249 A CA -0.483 51.469 52.037 -0.142 0.000 0.791 249 A CB 1.257 20.142 19.000 -0.192 0.000 1.172 249 A HN 0.792 nan 8.150 nan 0.000 0.481 250 T N -0.178 114.386 114.554 0.018 0.000 2.934 250 T HA 0.702 5.060 4.350 0.014 0.000 0.283 250 T C -0.576 174.059 174.700 -0.107 0.000 1.005 250 T CA -0.619 61.476 62.100 -0.010 0.000 1.041 250 T CB 1.266 70.068 68.868 -0.111 0.000 1.042 250 T HN 1.054 nan 8.240 nan 0.000 0.505 251 L N 1.748 122.710 121.223 -0.435 0.000 2.476 251 L HA 0.479 4.827 4.340 0.014 0.000 0.269 251 L C -1.184 175.404 176.870 -0.469 0.000 0.965 251 L CA -0.480 54.015 54.840 -0.575 0.000 0.845 251 L CB 1.962 43.324 42.059 -1.163 0.000 1.259 251 L HN 0.858 nan 8.230 nan 0.000 0.403 252 D N 3.911 124.148 120.400 -0.273 0.000 2.264 252 D HA 0.490 5.138 4.640 0.014 0.000 0.250 252 D C -0.772 175.415 176.300 -0.189 0.000 1.113 252 D CA 0.141 54.029 54.000 -0.188 0.000 0.871 252 D CB 1.598 42.352 40.800 -0.077 0.000 1.167 252 D HN 0.473 nan 8.370 nan 0.000 0.447 253 V N 0.504 120.293 119.914 -0.208 0.000 3.130 253 V HA 0.598 4.726 4.120 0.014 0.000 0.310 253 V C -0.467 175.429 176.094 -0.330 0.000 1.158 253 V CA -0.971 61.181 62.300 -0.247 0.000 1.029 253 V CB 1.875 33.503 31.823 -0.324 0.000 1.057 253 V HN 0.459 nan 8.190 nan 0.000 0.436 254 E N 1.829 121.780 120.200 -0.415 0.000 2.301 254 E HA 0.610 4.968 4.350 0.014 0.000 0.275 254 E C 0.242 176.645 176.600 -0.328 0.000 1.030 254 E CA -0.369 55.672 56.400 -0.599 0.000 0.852 254 E CB 1.756 31.159 29.700 -0.495 0.000 1.060 254 E HN 1.165 nan 8.360 nan 0.000 0.401 255 A N 2.014 124.662 122.820 -0.287 0.000 2.584 255 A HA 0.285 4.613 4.320 0.014 0.000 0.239 255 A C 1.335 178.857 177.584 -0.105 0.000 1.043 255 A CA 0.969 52.916 52.037 -0.150 0.000 0.756 255 A CB -0.618 18.306 19.000 -0.126 0.000 0.963 255 A HN 0.875 nan 8.150 nan 0.000 0.511 256 G N 1.173 109.945 108.800 -0.046 0.000 2.383 256 G HA2 -0.298 3.670 3.960 0.014 0.000 0.229 256 G HA3 -0.298 3.670 3.960 0.014 0.000 0.229 256 G C 0.911 175.802 174.900 -0.016 0.000 1.089 256 G CA 0.676 45.765 45.100 -0.019 0.000 0.640 256 G HN 0.877 nan 8.290 nan 0.000 0.510 257 E N 1.102 121.267 120.200 -0.059 0.000 2.512 257 E HA 0.066 4.424 4.350 0.014 0.000 0.195 257 E C 1.843 178.418 176.600 -0.041 0.000 1.083 257 E CA 0.803 57.169 56.400 -0.057 0.000 0.873 257 E CB -0.054 29.585 29.700 -0.103 0.000 0.897 257 E HN 0.740 nan 8.360 nan 0.000 0.514 258 E N 0.237 120.434 120.200 -0.005 0.000 2.216 258 E HA 0.006 4.365 4.350 0.014 0.000 0.192 258 E C 0.550 177.260 176.600 0.184 0.000 0.988 258 E CA 0.448 56.872 56.400 0.040 0.000 0.834 258 E CB 0.122 29.911 29.700 0.150 0.000 0.772 258 E HN 0.177 nan 8.360 nan 0.000 0.479 259 A N 0.374 123.291 122.820 0.162 0.000 2.520 259 A HA 0.404 4.732 4.320 0.014 0.000 0.245 259 A C 1.355 179.035 177.584 0.160 0.000 1.072 259 A CA 0.625 52.765 52.037 0.171 0.000 0.761 259 A CB -0.358 18.706 19.000 0.107 0.000 1.004 259 A HN 0.369 nan 8.150 nan 0.000 0.499 260 G N 1.178 110.100 108.800 0.203 0.000 2.205 260 G HA2 -0.215 3.753 3.960 0.014 0.000 0.261 260 G HA3 -0.215 3.753 3.960 0.014 0.000 0.261 260 G C 0.194 175.242 174.900 0.247 0.000 0.980 260 G CA 0.352 45.578 45.100 0.210 0.000 0.632 260 G HN 0.804 nan 8.290 nan 0.000 0.533 261 L N 1.066 122.447 121.223 0.264 0.000 2.416 261 L HA 0.569 4.917 4.340 0.014 0.000 0.272 261 L C 0.835 177.935 176.870 0.383 0.000 1.161 261 L CA 0.299 55.317 54.840 0.296 0.000 0.845 261 L CB 1.178 43.365 42.059 0.213 0.000 1.119 261 L HN 0.436 nan 8.230 nan 0.000 0.464 262 A N 3.021 126.000 122.820 0.266 0.000 2.423 262 A HA 0.591 4.919 4.320 0.014 0.000 0.304 262 A C -1.187 176.281 177.584 -0.194 0.000 1.104 262 A CA -0.516 51.494 52.037 -0.045 0.000 0.757 262 A CB 1.788 20.574 19.000 -0.356 0.000 1.313 262 A HN 0.755 nan 8.150 nan 0.000 0.423 263 c N 1.606 119.879 118.600 -0.545 0.000 2.322 263 c HA 0.789 5.367 4.570 0.014 0.000 0.324 263 c C -0.002 173.818 174.090 -0.449 0.000 1.284 263 c CA -0.527 55.315 56.329 -0.811 0.000 1.606 263 c CB 0.029 41.819 42.510 -1.201 0.000 2.251 263 c HN 0.848 nan 8.230 nan 0.000 0.502 264 R N 4.644 124.964 120.500 -0.299 0.000 2.393 264 R HA 0.672 5.020 4.340 0.014 0.000 0.315 264 R C -1.064 175.254 176.300 0.031 0.000 0.952 264 R CA -0.307 55.752 56.100 -0.068 0.000 0.842 264 R CB 1.745 32.124 30.300 0.131 0.000 1.163 264 R HN 0.770 nan 8.270 nan 0.000 0.450 265 V N 2.109 122.027 119.914 0.007 0.000 2.555 265 V HA 0.597 4.725 4.120 0.014 0.000 0.302 265 V C -1.080 175.076 176.094 0.103 0.000 1.038 265 V CA -0.763 61.568 62.300 0.050 0.000 0.887 265 V CB 1.778 33.525 31.823 -0.127 0.000 0.991 265 V HN 0.732 nan 8.190 nan 0.000 0.434 266 K N 5.138 125.649 120.400 0.185 0.000 2.244 266 K HA 0.578 4.906 4.320 0.014 0.000 0.260 266 K C -1.097 175.559 176.600 0.093 0.000 0.951 266 K CA -0.636 55.693 56.287 0.070 0.000 0.826 266 K CB 1.481 33.939 32.500 -0.071 0.000 1.108 266 K HN 0.945 nan 8.250 nan 0.000 0.433 267 H N 0.591 119.641 119.070 -0.034 0.000 3.012 267 H HA 0.053 4.617 4.556 0.013 0.000 0.367 267 H C 0.430 175.763 175.328 0.009 0.000 1.211 267 H CA -0.232 55.805 56.048 -0.019 0.000 1.139 267 H CB 2.198 31.941 29.762 -0.031 0.000 1.838 267 H HN 0.672 nan 8.280 nan 0.000 0.550 268 S N 1.502 116.956 115.700 -0.410 0.000 2.442 268 S HA -0.166 4.312 4.470 0.014 0.000 0.236 268 S C 1.580 176.202 174.600 0.037 0.000 1.007 268 S CA 1.340 59.437 58.200 -0.171 0.000 0.965 268 S CB -0.277 62.784 63.200 -0.231 0.000 0.773 268 S HN 0.528 nan 8.310 nan 0.000 0.504 269 S N 0.678 116.537 115.700 0.266 0.000 2.575 269 S HA 0.317 4.795 4.470 0.014 0.000 0.215 269 S C 1.442 176.153 174.600 0.185 0.000 0.966 269 S CA -0.252 58.109 58.200 0.269 0.000 0.911 269 S CB -0.517 62.914 63.200 0.385 0.000 0.780 269 S HN 0.507 nan 8.310 nan 0.000 0.514 270 L N 0.933 122.256 121.223 0.165 0.000 2.509 270 L HA 0.305 4.654 4.340 0.014 0.000 0.222 270 L C 1.706 178.613 176.870 0.061 0.000 1.123 270 L CA 0.485 55.387 54.840 0.102 0.000 0.856 270 L CB -0.546 41.566 42.059 0.089 0.000 0.985 270 L HN 0.593 nan 8.230 nan 0.000 0.456 271 G N -0.041 108.790 108.800 0.051 0.000 2.182 271 G HA2 -0.188 3.780 3.960 0.014 0.000 0.248 271 G HA3 -0.188 3.780 3.960 0.014 0.000 0.248 271 G C 0.891 175.795 174.900 0.007 0.000 1.042 271 G CA 0.207 45.324 45.100 0.028 0.000 0.775 271 G HN 0.615 nan 8.290 nan 0.000 0.501 272 G N -1.436 107.361 108.800 -0.006 0.000 2.162 272 G HA2 -0.092 3.876 3.960 0.014 0.000 0.260 272 G HA3 -0.092 3.876 3.960 0.014 0.000 0.260 272 G C 0.320 175.206 174.900 -0.024 0.000 0.976 272 G CA 1.209 46.293 45.100 -0.028 0.000 0.655 272 G HN 1.875 nan 8.290 nan 0.000 0.533 273 Q N 1.836 121.634 119.800 -0.004 0.000 2.509 273 Q HA 0.476 4.824 4.340 0.014 0.000 0.236 273 Q C -0.171 175.833 176.000 0.006 0.000 1.073 273 Q CA -0.650 55.154 55.803 0.002 0.000 0.867 273 Q CB 0.296 29.043 28.738 0.015 0.000 1.181 273 Q HN 0.346 nan 8.270 nan 0.000 0.526 274 D N 2.763 123.156 120.400 -0.011 0.000 2.443 274 D HA -0.016 4.633 4.640 0.014 0.000 0.234 274 D C 0.091 176.395 176.300 0.008 0.000 1.172 274 D CA 0.493 54.490 54.000 -0.005 0.000 0.878 274 D CB 0.739 41.526 40.800 -0.021 0.000 1.204 274 D HN 0.574 nan 8.370 nan 0.000 0.453 275 I N 1.626 122.198 120.570 0.003 0.000 2.471 275 I HA 0.096 4.274 4.170 0.014 0.000 0.286 275 I C 0.179 176.270 176.117 -0.042 0.000 1.079 275 I CA 0.023 61.319 61.300 -0.006 0.000 1.398 275 I CB 0.290 38.281 38.000 -0.015 0.000 1.403 275 I HN 0.047 nan 8.210 nan 0.000 0.530 276 I N 7.746 128.292 120.570 -0.041 0.000 2.410 276 I HA 0.379 4.557 4.170 0.014 0.000 0.286 276 I C -0.570 175.420 176.117 -0.212 0.000 1.009 276 I CA -0.474 60.731 61.300 -0.157 0.000 1.111 276 I CB 1.296 39.215 38.000 -0.135 0.000 1.262 276 I HN 0.325 nan 8.210 nan 0.000 0.443 277 L N 5.911 126.945 121.223 -0.316 0.000 2.331 277 L HA 0.522 4.870 4.340 0.014 0.000 0.275 277 L C -1.203 175.418 176.870 -0.414 0.000 1.022 277 L CA -0.867 53.854 54.840 -0.198 0.000 0.812 277 L CB 1.410 43.425 42.059 -0.074 0.000 1.257 277 L HN 0.403 nan 8.230 nan 0.000 0.435 278 Y N 0.533 120.898 120.300 0.108 0.000 2.335 278 Y HA 0.226 4.784 4.550 0.014 0.000 0.338 278 Y C 0.113 176.154 175.900 0.233 0.000 0.977 278 Y CA -0.476 57.723 58.100 0.165 0.000 1.114 278 Y CB 1.336 39.858 38.460 0.103 0.000 1.182 278 Y HN 0.532 nan 8.280 nan 0.000 0.463 279 W N 0.000 121.458 121.300 0.263 0.000 2.388 279 W HA 0.000 4.669 4.660 0.014 0.000 0.303 279 W CA 0.000 57.488 57.345 0.239 0.000 1.226 279 W CB 0.000 29.611 29.460 0.252 0.000 1.126 279 W HN 0.000 nan 8.180 nan 0.000 0.535