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 2f1v_1_A DATA FIRST_RESID 2 DATA SEQUENCE EAGEFFMRAG SATVRPTEXX XXXXXXXGGF SVTNNTQLGL TFTYMATDNI DATA SEQUENCE GVELLAATPF RHKIGTRATG DIATVHHLPP TLMAQWYFGD ASSKFRPYVG DATA SEQUENCE AGINYTTFFD NGFNDHGKEA GLSDLSLKDS WGAAGQVGVD YLINRDWLVN DATA SEQUENCE MSVWYMDIDT TANYKLGGAQ QHDSVRLDPW VFMFSAGYRF H 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.505 176.600 -0.158 0.000 1.382 2 E CA 0.000 56.328 56.400 -0.121 0.000 0.976 2 E CB 0.000 29.573 29.700 -0.211 0.000 0.812 3 A N 0.899 123.636 122.820 -0.139 0.000 2.546 3 A HA 0.393 4.719 4.320 0.011 0.000 0.243 3 A C 1.370 178.869 177.584 -0.141 0.000 1.063 3 A CA 1.570 53.510 52.037 -0.162 0.000 0.757 3 A CB -0.376 18.567 19.000 -0.094 0.000 0.991 3 A HN 0.575 nan 8.150 nan 0.000 0.503 4 G N 1.080 109.713 108.800 -0.277 0.000 2.195 4 G HA2 -0.235 3.732 3.960 0.011 0.000 0.246 4 G HA3 -0.235 3.732 3.960 0.011 0.000 0.246 4 G C 0.255 175.138 174.900 -0.027 0.000 0.984 4 G CA 0.494 45.544 45.100 -0.083 0.000 0.633 4 G HN 1.092 nan 8.290 nan 0.000 0.525 5 E N -0.301 119.800 120.200 -0.165 0.000 2.366 5 E HA 0.571 4.928 4.350 0.011 0.000 0.266 5 E C -0.994 175.686 176.600 0.134 0.000 1.051 5 E CA -0.828 55.544 56.400 -0.047 0.000 0.884 5 E CB 0.403 30.003 29.700 -0.166 0.000 1.006 5 E HN 0.297 nan 8.360 nan 0.000 0.417 6 F N 5.600 125.630 119.950 0.134 0.000 2.539 6 F HA 0.464 4.997 4.527 0.011 0.000 0.318 6 F C -1.766 174.257 175.800 0.372 0.000 1.135 6 F CA -0.945 57.189 58.000 0.225 0.000 0.915 6 F CB 0.812 39.944 39.000 0.220 0.000 1.176 6 F HN 0.399 nan 8.300 nan 0.000 0.440 7 F N 5.314 124.938 119.950 -0.543 0.000 2.588 7 F HA 0.710 5.244 4.527 0.011 0.000 0.310 7 F C -1.350 174.134 175.800 -0.526 0.000 1.082 7 F CA -1.317 56.429 58.000 -0.422 0.000 0.929 7 F CB 1.791 40.585 39.000 -0.343 0.000 1.254 7 F HN 0.534 nan 8.300 nan 0.000 0.455 8 M N 3.910 123.418 119.600 -0.154 0.000 2.383 8 M HA 0.573 5.060 4.480 0.011 0.000 0.325 8 M C -1.333 174.943 176.300 -0.039 0.000 1.092 8 M CA -0.499 54.675 55.300 -0.211 0.000 0.961 8 M CB 1.762 34.353 32.600 -0.015 0.000 1.672 8 M HN 0.888 nan 8.290 nan 0.000 0.438 9 R N 2.861 123.304 120.500 -0.094 0.000 2.589 9 R HA 0.828 5.175 4.340 0.011 0.000 0.293 9 R C -1.271 175.030 176.300 0.002 0.000 0.963 9 R CA -0.745 55.384 56.100 0.048 0.000 0.905 9 R CB 2.031 32.408 30.300 0.129 0.000 1.144 9 R HN 0.756 nan 8.270 nan 0.000 0.459 10 A N 1.229 124.098 122.820 0.082 0.000 2.374 10 A HA 0.865 5.191 4.320 0.011 0.000 0.305 10 A C -0.480 177.173 177.584 0.115 0.000 1.053 10 A CA -0.405 51.673 52.037 0.070 0.000 0.726 10 A CB 2.012 21.060 19.000 0.079 0.000 1.229 10 A HN 0.841 nan 8.150 nan 0.000 0.431 11 G N -0.047 108.814 108.800 0.102 0.000 2.325 11 G HA2 0.579 4.546 3.960 0.011 0.000 0.295 11 G HA3 0.579 4.546 3.960 0.011 0.000 0.295 11 G C -0.500 174.471 174.900 0.118 0.000 1.274 11 G CA 0.157 45.339 45.100 0.137 0.000 0.857 11 G HN 1.729 nan 8.290 nan 0.000 0.499 12 S N -0.770 115.027 115.700 0.162 0.000 2.537 12 S HA 0.754 5.231 4.470 0.011 0.000 0.275 12 S C 0.079 174.757 174.600 0.130 0.000 1.272 12 S CA 0.346 58.630 58.200 0.140 0.000 1.050 12 S CB 1.536 64.846 63.200 0.184 0.000 0.961 12 S HN 2.044 nan 8.310 nan 0.000 0.496 13 A N 3.008 125.896 122.820 0.113 0.000 2.330 13 A HA 0.704 5.030 4.320 0.011 0.000 0.313 13 A C -0.124 177.606 177.584 0.243 0.000 1.124 13 A CA -0.740 51.379 52.037 0.136 0.000 0.774 13 A CB 1.162 20.239 19.000 0.130 0.000 1.198 13 A HN 0.780 nan 8.150 nan 0.000 0.465 14 T N 2.106 116.794 114.554 0.222 0.000 2.792 14 T HA 0.477 4.834 4.350 0.011 0.000 0.280 14 T C -0.445 174.401 174.700 0.245 0.000 0.990 14 T CA -0.278 61.981 62.100 0.266 0.000 0.960 14 T CB 1.226 70.222 68.868 0.213 0.000 0.939 14 T HN 0.419 nan 8.240 nan 0.000 0.439 15 V N 5.227 125.246 119.914 0.175 0.000 2.407 15 V HA 0.438 4.564 4.120 0.011 0.000 0.278 15 V C 0.302 176.501 176.094 0.174 0.000 1.037 15 V CA -0.651 61.674 62.300 0.041 0.000 0.900 15 V CB 0.939 32.622 31.823 -0.233 0.000 0.983 15 V HN 0.715 nan 8.190 nan 0.000 0.459 16 R N 5.966 126.587 120.500 0.201 0.000 2.363 16 R HA 0.327 4.673 4.340 0.011 0.000 0.297 16 R C -2.775 173.618 176.300 0.154 0.000 1.208 16 R CA -1.730 54.504 56.100 0.224 0.000 1.121 16 R CB 1.479 31.995 30.300 0.360 0.000 1.124 16 R HN 0.461 nan 8.270 nan 0.000 0.561 17 P HA -0.054 nan 4.420 nan 0.000 0.265 17 P C -0.276 177.053 177.300 0.049 0.000 1.193 17 P CA 0.246 63.320 63.100 -0.043 0.000 0.765 17 P CB 0.882 32.489 31.700 -0.154 0.000 0.823 18 T N 2.756 117.335 114.554 0.041 0.000 2.907 18 T HA 0.217 4.573 4.350 0.011 0.000 0.284 18 T C 0.342 175.091 174.700 0.081 0.000 1.004 18 T CA -0.284 61.883 62.100 0.111 0.000 1.063 18 T CB 0.613 69.561 68.868 0.134 0.000 0.992 18 T HN 0.318 nan 8.240 nan 0.000 0.483 30 G N -0.001 108.854 108.800 0.093 0.000 2.417 30 G HA2 0.519 4.486 3.960 0.011 0.000 0.320 30 G HA3 0.519 4.486 3.960 0.011 0.000 0.320 30 G C -1.628 173.375 174.900 0.171 0.000 1.204 30 G CA -0.523 44.644 45.100 0.111 0.000 0.923 30 G HN 0.452 nan 8.290 nan 0.000 0.466 31 F N 4.512 124.469 119.950 0.012 0.000 2.329 31 F HA 0.448 4.980 4.527 0.008 0.000 0.362 31 F C 0.892 176.694 175.800 0.004 0.000 1.113 31 F CA -1.247 56.756 58.000 0.006 0.000 1.212 31 F CB 0.507 39.508 39.000 0.002 0.000 1.509 31 F HN 0.417 nan 8.300 nan 0.000 0.546 32 S N 3.147 118.738 115.700 -0.182 0.000 2.646 32 S HA 0.861 5.338 4.470 0.011 0.000 0.276 32 S C -0.822 173.597 174.600 -0.302 0.000 1.222 32 S CA -0.642 57.456 58.200 -0.170 0.000 1.014 32 S CB 2.061 65.215 63.200 -0.077 0.000 0.991 32 S HN 0.259 nan 8.310 nan 0.000 0.533 33 V N 1.615 121.416 119.914 -0.188 0.000 2.610 33 V HA 0.381 4.507 4.120 0.011 0.000 0.298 33 V C 0.473 176.539 176.094 -0.046 0.000 1.067 33 V CA -0.752 61.446 62.300 -0.170 0.000 0.894 33 V CB 1.326 33.019 31.823 -0.218 0.000 1.015 33 V HN 1.114 nan 8.190 nan 0.000 0.432 34 T N 3.971 118.533 114.554 0.013 0.000 2.855 34 T HA 0.140 4.496 4.350 0.011 0.000 0.314 34 T C 0.375 175.194 174.700 0.198 0.000 1.077 34 T CA -0.032 62.114 62.100 0.076 0.000 1.095 34 T CB 0.212 69.112 68.868 0.054 0.000 0.987 34 T HN 0.689 nan 8.240 nan 0.000 0.546 35 N N 2.961 121.752 118.700 0.152 0.000 2.515 35 N HA 0.364 5.111 4.740 0.011 0.000 0.279 35 N C -0.647 174.963 175.510 0.166 0.000 1.164 35 N CA -0.401 52.767 53.050 0.195 0.000 0.982 35 N CB 0.935 39.501 38.487 0.132 0.000 1.170 35 N HN 0.678 nan 8.380 nan 0.000 0.474 36 N N -1.128 117.685 118.700 0.189 0.000 2.308 36 N HA 0.272 5.018 4.740 0.011 0.000 0.283 36 N C -1.797 173.850 175.510 0.229 0.000 1.105 36 N CA -0.487 52.620 53.050 0.094 0.000 0.840 36 N CB 1.725 40.119 38.487 -0.155 0.000 1.633 36 N HN 0.371 nan 8.380 nan 0.000 0.476 37 T N 1.642 116.281 114.554 0.142 0.000 2.792 37 T HA 0.539 4.895 4.350 0.011 0.000 0.280 37 T C -1.189 173.511 174.700 0.001 0.000 0.990 37 T CA -0.340 61.850 62.100 0.150 0.000 0.960 37 T CB 0.685 69.619 68.868 0.110 0.000 0.939 37 T HN 0.377 nan 8.240 nan 0.000 0.439 38 Q N 2.327 122.066 119.800 -0.102 0.000 2.892 38 Q HA 0.426 4.773 4.340 0.011 0.000 0.307 38 Q C -0.726 175.155 176.000 -0.199 0.000 1.039 38 Q CA -0.955 54.650 55.803 -0.330 0.000 0.792 38 Q CB 1.914 30.100 28.738 -0.920 0.000 1.504 38 Q HN 0.708 nan 8.270 nan 0.000 0.487 39 L N 1.266 122.368 121.223 -0.201 0.000 2.410 39 L HA 0.377 4.724 4.340 0.011 0.000 0.273 39 L C -0.116 176.703 176.870 -0.086 0.000 1.144 39 L CA 0.299 55.082 54.840 -0.095 0.000 0.863 39 L CB 0.289 42.304 42.059 -0.073 0.000 1.140 39 L HN 0.672 nan 8.230 nan 0.000 0.463 40 G N 6.201 114.991 108.800 -0.017 0.000 2.415 40 G HA2 0.628 4.594 3.960 0.011 0.000 0.327 40 G HA3 0.628 4.594 3.960 0.011 0.000 0.327 40 G C -1.276 173.618 174.900 -0.009 0.000 1.182 40 G CA -0.547 44.551 45.100 -0.003 0.000 0.924 40 G HN 0.574 nan 8.290 nan 0.000 0.470 41 L N 1.734 122.932 121.223 -0.041 0.000 2.436 41 L HA 0.611 4.957 4.340 0.011 0.000 0.268 41 L C -0.105 176.603 176.870 -0.272 0.000 0.974 41 L CA -0.884 53.859 54.840 -0.163 0.000 0.826 41 L CB 2.851 44.826 42.059 -0.139 0.000 1.291 41 L HN 0.720 nan 8.230 nan 0.000 0.406 42 T N -0.981 113.329 114.554 -0.406 0.000 2.861 42 T HA 0.738 5.095 4.350 0.011 0.000 0.287 42 T C -0.887 173.408 174.700 -0.676 0.000 1.003 42 T CA -0.551 61.360 62.100 -0.315 0.000 0.977 42 T CB 1.323 70.212 68.868 0.035 0.000 0.996 42 T HN 0.151 nan 8.240 nan 0.000 0.448 43 F N 1.234 121.181 119.950 -0.005 0.000 2.449 43 F HA 0.649 5.182 4.527 0.010 0.000 0.342 43 F C 0.546 176.291 175.800 -0.092 0.000 1.127 43 F CA -0.682 57.288 58.000 -0.051 0.000 0.975 43 F CB 2.336 41.478 39.000 0.238 0.000 1.146 43 F HN 0.639 nan 8.300 nan 0.000 0.444 44 T N 2.170 116.522 114.554 -0.338 0.000 2.900 44 T HA 0.435 4.792 4.350 0.011 0.000 0.295 44 T C -1.951 172.702 174.700 -0.078 0.000 1.044 44 T CA -0.784 61.127 62.100 -0.314 0.000 0.995 44 T CB 1.842 70.230 68.868 -0.800 0.000 1.072 44 T HN 0.450 nan 8.240 nan 0.000 0.473 45 Y N 2.313 122.619 120.300 0.011 0.000 2.462 45 Y HA 0.601 5.158 4.550 0.011 0.000 0.346 45 Y C -1.050 174.884 175.900 0.057 0.000 0.976 45 Y CA -1.590 56.576 58.100 0.111 0.000 1.044 45 Y CB 1.414 39.960 38.460 0.144 0.000 1.230 45 Y HN 0.414 nan 8.280 nan 0.000 0.455 46 M N 5.851 124.995 119.600 -0.760 0.000 2.135 46 M HA 0.301 4.787 4.480 0.011 0.000 0.345 46 M C 0.936 176.892 176.300 -0.573 0.000 1.340 46 M CA -0.019 54.956 55.300 -0.542 0.000 1.162 46 M CB 0.308 32.651 32.600 -0.427 0.000 1.570 46 M HN 0.961 nan 8.290 nan 0.000 0.454 47 A N 3.826 126.536 122.820 -0.184 0.000 1.858 47 A HA -0.045 4.281 4.320 0.011 0.000 0.216 47 A C 1.340 178.877 177.584 -0.079 0.000 1.190 47 A CA 2.247 54.274 52.037 -0.016 0.000 0.617 47 A CB -0.250 18.783 19.000 0.056 0.000 0.827 47 A HN 0.761 nan 8.150 nan 0.000 0.443 48 T N -5.500 108.981 114.554 -0.121 0.000 2.573 48 T HA 0.430 4.787 4.350 0.011 0.000 0.259 48 T C -0.022 174.566 174.700 -0.187 0.000 0.886 48 T CA 0.198 62.225 62.100 -0.121 0.000 1.110 48 T CB 0.457 69.274 68.868 -0.085 0.000 1.421 48 T HN -0.043 nan 8.240 nan 0.000 0.523 49 D N 0.188 120.480 120.400 -0.180 0.000 2.363 49 D HA 0.177 4.823 4.640 0.011 0.000 0.220 49 D C 0.847 176.965 176.300 -0.304 0.000 0.994 49 D CA 0.731 54.606 54.000 -0.208 0.000 0.890 49 D CB -0.137 40.576 40.800 -0.146 0.000 0.906 49 D HN 0.498 nan 8.370 nan 0.000 0.530 50 N N -1.161 117.287 118.700 -0.420 0.000 2.272 50 N HA 0.203 4.950 4.740 0.011 0.000 0.228 50 N C 0.024 175.129 175.510 -0.674 0.000 1.206 50 N CA -0.157 52.450 53.050 -0.738 0.000 0.855 50 N CB 1.460 39.120 38.487 -1.379 0.000 1.248 50 N HN -0.010 nan 8.380 nan 0.000 0.476 51 I N 1.186 121.517 120.570 -0.398 0.000 2.325 51 I HA 0.448 4.625 4.170 0.011 0.000 0.291 51 I C 0.433 176.541 176.117 -0.016 0.000 1.019 51 I CA -0.561 60.665 61.300 -0.123 0.000 1.302 51 I CB 1.140 39.149 38.000 0.015 0.000 1.401 51 I HN 0.010 nan 8.210 nan 0.000 0.485 52 G N 5.001 113.867 108.800 0.110 0.000 2.498 52 G HA2 0.645 4.612 3.960 0.011 0.000 0.312 52 G HA3 0.645 4.612 3.960 0.011 0.000 0.312 52 G C -1.440 173.550 174.900 0.150 0.000 1.230 52 G CA -0.437 44.752 45.100 0.149 0.000 0.968 52 G HN 0.317 nan 8.290 nan 0.000 0.481 53 V N 0.834 120.841 119.914 0.155 0.000 2.444 53 V HA 0.549 4.676 4.120 0.011 0.000 0.294 53 V C -0.388 175.800 176.094 0.157 0.000 1.022 53 V CA -0.532 61.868 62.300 0.167 0.000 0.850 53 V CB 1.425 33.368 31.823 0.201 0.000 0.992 53 V HN 0.849 nan 8.190 nan 0.000 0.426 54 E N 4.669 124.961 120.200 0.154 0.000 2.293 54 E HA 0.508 4.864 4.350 0.011 0.000 0.270 54 E C -1.980 174.762 176.600 0.237 0.000 0.879 54 E CA -0.697 55.803 56.400 0.167 0.000 0.756 54 E CB 2.251 32.032 29.700 0.135 0.000 1.208 54 E HN 0.502 nan 8.360 nan 0.000 0.428 55 L N 5.855 127.248 121.223 0.283 0.000 2.333 55 L HA 0.468 4.814 4.340 0.011 0.000 0.280 55 L C -1.616 175.459 176.870 0.342 0.000 1.004 55 L CA -0.790 54.236 54.840 0.309 0.000 0.820 55 L CB 1.334 43.571 42.059 0.297 0.000 1.247 55 L HN 0.624 nan 8.230 nan 0.000 0.416 56 L N 5.412 126.792 121.223 0.262 0.000 2.295 56 L HA 0.830 5.177 4.340 0.011 0.000 0.285 56 L C -0.581 176.355 176.870 0.110 0.000 1.035 56 L CA 0.050 54.961 54.840 0.119 0.000 0.806 56 L CB 1.394 43.327 42.059 -0.209 0.000 1.214 56 L HN 0.743 nan 8.230 nan 0.000 0.426 57 A N 4.114 127.016 122.820 0.137 0.000 2.413 57 A HA 1.024 5.351 4.320 0.011 0.000 0.307 57 A C -1.041 176.590 177.584 0.078 0.000 1.087 57 A CA -0.035 52.096 52.037 0.157 0.000 0.750 57 A CB 1.590 20.779 19.000 0.315 0.000 1.296 57 A HN 1.363 nan 8.150 nan 0.000 0.423 58 A N 0.355 123.210 122.820 0.059 0.000 2.587 58 A HA 0.842 5.168 4.320 0.011 0.000 0.293 58 A C 0.098 177.623 177.584 -0.099 0.000 1.087 58 A CA 0.054 52.070 52.037 -0.034 0.000 0.692 58 A CB 0.545 19.546 19.000 0.003 0.000 1.291 58 A HN 1.798 nan 8.150 nan 0.000 0.407 59 T N 0.315 114.741 114.554 -0.214 0.000 2.813 59 T HA 0.544 4.901 4.350 0.011 0.000 0.297 59 T C -2.450 172.068 174.700 -0.303 0.000 1.036 59 T CA -1.224 60.759 62.100 -0.196 0.000 1.044 59 T CB 0.182 68.930 68.868 -0.200 0.000 0.993 59 T HN 0.463 nan 8.240 nan 0.000 0.535 60 P HA 0.225 nan 4.420 nan 0.000 0.271 60 P C -0.792 176.305 177.300 -0.338 0.000 1.216 60 P CA -0.371 62.629 63.100 -0.167 0.000 0.771 60 P CB 0.136 31.847 31.700 0.019 0.000 0.864 61 F N 2.113 121.834 119.950 -0.381 0.000 2.382 61 F HA 0.397 4.930 4.527 0.010 0.000 0.331 61 F C 1.636 177.190 175.800 -0.410 0.000 1.121 61 F CA 0.022 57.749 58.000 -0.455 0.000 1.183 61 F CB 0.857 39.471 39.000 -0.643 0.000 1.207 61 F HN 0.207 nan 8.300 nan 0.000 0.555 62 R N 2.554 122.874 120.500 -0.300 0.000 2.502 62 R HA 0.357 4.704 4.340 0.011 0.000 0.300 62 R C -1.623 174.348 176.300 -0.549 0.000 0.984 62 R CA -0.554 55.288 56.100 -0.430 0.000 0.882 62 R CB 0.710 30.860 30.300 -0.250 0.000 1.180 62 R HN 0.730 nan 8.270 nan 0.000 0.444 63 H N 2.892 121.864 119.070 -0.163 0.000 2.679 63 H HA 0.383 4.945 4.556 0.010 0.000 0.367 63 H C -0.659 174.585 175.328 -0.141 0.000 1.162 63 H CA -0.882 55.111 56.048 -0.092 0.000 1.181 63 H CB 2.225 31.973 29.762 -0.023 0.000 1.693 63 H HN 0.383 nan 8.280 nan 0.000 0.538 64 K N 2.137 122.541 120.400 0.005 0.000 2.182 64 K HA 0.536 4.862 4.320 0.011 0.000 0.262 64 K C -0.211 176.334 176.600 -0.091 0.000 0.957 64 K CA -0.491 55.762 56.287 -0.057 0.000 0.842 64 K CB 1.977 34.446 32.500 -0.050 0.000 1.099 64 K HN 0.349 nan 8.250 nan 0.000 0.438 65 I N 0.774 121.264 120.570 -0.134 0.000 2.750 65 I HA 0.650 4.827 4.170 0.011 0.000 0.308 65 I C 0.413 176.432 176.117 -0.163 0.000 1.016 65 I CA -0.604 60.550 61.300 -0.243 0.000 1.098 65 I CB 2.139 39.949 38.000 -0.317 0.000 1.279 65 I HN 0.844 nan 8.210 nan 0.000 0.454 66 G N 1.809 110.484 108.800 -0.208 0.000 2.320 66 G HA2 0.500 4.466 3.960 0.011 0.000 0.296 66 G HA3 0.500 4.466 3.960 0.011 0.000 0.296 66 G C -1.192 173.682 174.900 -0.044 0.000 1.306 66 G CA -0.157 44.900 45.100 -0.072 0.000 0.836 66 G HN 0.701 nan 8.290 nan 0.000 0.517 67 T N -2.713 111.853 114.554 0.019 0.000 2.864 67 T HA 0.610 4.966 4.350 0.011 0.000 0.289 67 T C 1.179 175.899 174.700 0.034 0.000 1.082 67 T CA -0.158 61.967 62.100 0.042 0.000 1.009 67 T CB 2.402 71.314 68.868 0.073 0.000 1.234 67 T HN 0.709 nan 8.240 nan 0.000 0.526 68 R N 0.145 120.667 120.500 0.036 0.000 2.088 68 R HA -0.060 4.287 4.340 0.011 0.000 0.232 68 R C 2.416 178.735 176.300 0.031 0.000 1.136 68 R CA 2.032 58.150 56.100 0.028 0.000 0.926 68 R CB -1.119 29.198 30.300 0.029 0.000 0.837 68 R HN 0.794 nan 8.270 nan 0.000 0.429 69 A N -0.179 122.666 122.820 0.041 0.000 1.844 69 A HA -0.256 4.071 4.320 0.011 0.000 0.214 69 A C 2.279 179.905 177.584 0.070 0.000 1.217 69 A CA 2.510 54.576 52.037 0.049 0.000 0.644 69 A CB -1.737 17.293 19.000 0.051 0.000 0.850 69 A HN 0.592 nan 8.150 nan 0.000 0.456 70 T N -2.043 112.579 114.554 0.113 0.000 2.653 70 T HA 0.205 4.561 4.350 0.011 0.000 0.268 70 T C 1.315 176.080 174.700 0.108 0.000 1.035 70 T CA 2.736 64.967 62.100 0.219 0.000 1.154 70 T CB -1.008 68.013 68.868 0.255 0.000 0.862 70 T HN 2.308 nan 8.240 nan 0.000 0.441 71 G N 0.886 109.724 108.800 0.063 0.000 2.484 71 G HA2 -0.147 3.820 3.960 0.011 0.000 0.225 71 G HA3 -0.147 3.820 3.960 0.011 0.000 0.225 71 G C -1.125 173.789 174.900 0.024 0.000 1.250 71 G CA -0.076 45.030 45.100 0.009 0.000 0.926 71 G HN 0.573 nan 8.290 nan 0.000 0.581 72 D N 0.908 121.305 120.400 -0.005 0.000 2.443 72 D HA 0.409 5.056 4.640 0.011 0.000 0.239 72 D C 1.340 177.684 176.300 0.073 0.000 1.136 72 D CA 1.076 55.081 54.000 0.008 0.000 0.879 72 D CB 1.098 41.889 40.800 -0.015 0.000 1.195 72 D HN 1.020 nan 8.370 nan 0.000 0.443 73 I N -1.450 119.173 120.570 0.088 0.000 4.541 73 I HA 0.572 4.748 4.170 0.011 0.000 0.337 73 I C -0.024 176.232 176.117 0.231 0.000 1.338 73 I CA -0.325 61.079 61.300 0.172 0.000 1.244 73 I CB 0.328 38.428 38.000 0.167 0.000 1.417 73 I HN 0.290 nan 8.210 nan 0.000 0.501 74 A N 0.158 123.027 122.820 0.081 0.000 2.567 74 A HA 0.760 5.087 4.320 0.011 0.000 0.291 74 A C -0.733 176.787 177.584 -0.107 0.000 1.048 74 A CA 0.112 52.123 52.037 -0.043 0.000 0.661 74 A CB 0.492 19.340 19.000 -0.254 0.000 1.288 74 A HN 0.398 nan 8.150 nan 0.000 0.424 75 T N -0.730 113.735 114.554 -0.149 0.000 2.876 75 T HA 0.726 5.082 4.350 0.011 0.000 0.289 75 T C -1.220 173.350 174.700 -0.216 0.000 1.014 75 T CA -0.476 61.519 62.100 -0.175 0.000 0.986 75 T CB 1.311 70.077 68.868 -0.171 0.000 1.021 75 T HN 1.468 nan 8.240 nan 0.000 0.458 76 V N 4.574 124.349 119.914 -0.232 0.000 2.876 76 V HA 0.601 4.727 4.120 0.011 0.000 0.312 76 V C -0.753 175.207 176.094 -0.224 0.000 1.085 76 V CA -0.880 61.344 62.300 -0.127 0.000 0.945 76 V CB 2.175 34.025 31.823 0.045 0.000 1.017 76 V HN 0.986 nan 8.190 nan 0.000 0.428 77 H N 3.762 122.801 119.070 -0.051 0.000 2.797 77 H HA 0.728 5.289 4.556 0.009 0.000 0.372 77 H C -1.088 174.028 175.328 -0.354 0.000 1.168 77 H CA -0.465 55.405 56.048 -0.297 0.000 1.163 77 H CB 2.602 31.985 29.762 -0.633 0.000 1.778 77 H HN 0.936 nan 8.280 nan 0.000 0.551 78 H N -0.153 118.753 119.070 -0.273 0.000 3.003 78 H HA 0.358 4.920 4.556 0.010 0.000 0.327 78 H C -1.831 173.454 175.328 -0.071 0.000 1.353 78 H CA -0.851 54.972 56.048 -0.373 0.000 1.142 78 H CB 1.185 30.475 29.762 -0.788 0.000 1.864 78 H HN 0.396 nan 8.280 nan 0.000 0.529 79 L N 2.384 123.670 121.223 0.104 0.000 2.333 79 L HA 0.371 4.717 4.340 0.011 0.000 0.280 79 L C -2.304 174.606 176.870 0.066 0.000 1.004 79 L CA -1.689 53.244 54.840 0.154 0.000 0.820 79 L CB 2.853 45.029 42.059 0.194 0.000 1.247 79 L HN 0.479 nan 8.230 nan 0.000 0.416 80 P HA 0.241 nan 4.420 nan 0.000 0.253 80 P C -2.591 174.687 177.300 -0.038 0.000 1.872 80 P CA -1.588 61.485 63.100 -0.045 0.000 1.148 80 P CB 0.245 31.901 31.700 -0.072 0.000 1.753 81 P HA -0.024 nan 4.420 nan 0.000 0.261 81 P C -0.375 176.949 177.300 0.040 0.000 1.173 81 P CA 1.195 64.322 63.100 0.045 0.000 0.760 81 P CB 0.440 32.186 31.700 0.077 0.000 0.783 82 T N 3.914 118.510 114.554 0.069 0.000 2.893 82 T HA 0.476 4.833 4.350 0.011 0.000 0.293 82 T C -0.443 174.383 174.700 0.210 0.000 1.027 82 T CA -0.565 61.616 62.100 0.135 0.000 0.988 82 T CB 1.369 70.331 68.868 0.157 0.000 1.043 82 T HN 0.310 nan 8.240 nan 0.000 0.461 83 L N 4.278 125.627 121.223 0.210 0.000 2.333 83 L HA 0.679 5.026 4.340 0.011 0.000 0.280 83 L C -1.138 175.859 176.870 0.210 0.000 1.004 83 L CA -0.737 54.225 54.840 0.203 0.000 0.820 83 L CB 1.060 43.217 42.059 0.164 0.000 1.247 83 L HN 0.519 nan 8.230 nan 0.000 0.416 84 M N 3.838 123.561 119.600 0.205 0.000 2.518 84 M HA 0.522 5.008 4.480 0.011 0.000 0.300 84 M C -0.616 175.762 176.300 0.130 0.000 1.175 84 M CA -0.499 54.899 55.300 0.163 0.000 0.890 84 M CB 1.930 34.619 32.600 0.149 0.000 1.710 84 M HN 0.569 nan 8.290 nan 0.000 0.453 85 A N 2.478 125.363 122.820 0.109 0.000 2.288 85 A HA 0.735 5.062 4.320 0.011 0.000 0.320 85 A C -0.627 177.014 177.584 0.094 0.000 1.217 85 A CA -0.465 51.637 52.037 0.108 0.000 0.840 85 A CB 0.944 20.008 19.000 0.106 0.000 1.179 85 A HN 0.838 nan 8.150 nan 0.000 0.504 86 Q N 1.223 121.082 119.800 0.097 0.000 2.496 86 Q HA 0.535 4.882 4.340 0.011 0.000 0.286 86 Q C -1.365 174.690 176.000 0.091 0.000 1.103 86 Q CA -0.682 55.149 55.803 0.047 0.000 0.813 86 Q CB 2.566 31.253 28.738 -0.084 0.000 1.444 86 Q HN 0.808 nan 8.270 nan 0.000 0.443 87 W N 1.733 122.923 121.300 -0.183 0.000 2.687 87 W HA 0.383 5.050 4.660 0.011 0.000 0.328 87 W C -2.094 174.205 176.519 -0.367 0.000 1.012 87 W CA -0.545 56.667 57.345 -0.222 0.000 1.262 87 W CB 0.918 30.213 29.460 -0.275 0.000 1.331 87 W HN 0.690 nan 8.180 nan 0.000 0.433 88 Y N 5.541 125.442 120.300 -0.665 0.000 2.326 88 Y HA 0.287 4.844 4.550 0.011 0.000 0.337 88 Y C 0.378 176.012 175.900 -0.442 0.000 1.023 88 Y CA -0.205 57.698 58.100 -0.328 0.000 1.143 88 Y CB 0.524 38.820 38.460 -0.274 0.000 1.183 88 Y HN 0.099 nan 8.280 nan 0.000 0.485 89 F N 1.297 121.309 119.950 0.103 0.000 2.390 89 F HA 0.501 5.034 4.527 0.011 0.000 0.307 89 F C 1.349 177.198 175.800 0.080 0.000 1.227 89 F CA 0.553 58.647 58.000 0.157 0.000 1.179 89 F CB -0.043 39.045 39.000 0.146 0.000 1.280 89 F HN 0.721 nan 8.300 nan 0.000 0.548 90 G N 1.168 110.144 108.800 0.293 0.000 2.539 90 G HA2 -0.103 3.863 3.960 0.011 0.000 0.256 90 G HA3 -0.103 3.863 3.960 0.011 0.000 0.256 90 G C -1.182 173.772 174.900 0.089 0.000 1.233 90 G CA 0.101 45.305 45.100 0.174 0.000 0.936 90 G HN 1.059 nan 8.290 nan 0.000 0.571 91 D N -2.389 118.039 120.400 0.046 0.000 2.781 91 D HA 0.749 5.395 4.640 0.011 0.000 0.295 91 D C 1.279 177.552 176.300 -0.044 0.000 1.143 91 D CA 0.559 54.555 54.000 -0.007 0.000 1.076 91 D CB 0.648 41.454 40.800 0.010 0.000 1.444 91 D HN 1.332 nan 8.370 nan 0.000 0.567 92 A N -0.470 122.310 122.820 -0.066 0.000 2.070 92 A HA -0.039 4.288 4.320 0.011 0.000 0.220 92 A C 1.835 179.376 177.584 -0.071 0.000 1.159 92 A CA 2.055 54.039 52.037 -0.088 0.000 0.656 92 A CB -1.029 17.922 19.000 -0.082 0.000 0.800 92 A HN 0.598 nan 8.150 nan 0.000 0.453 93 S N -1.216 114.460 115.700 -0.040 0.000 2.524 93 S HA 0.185 4.661 4.470 0.011 0.000 0.215 93 S C 0.608 175.202 174.600 -0.010 0.000 0.986 93 S CA 0.240 58.422 58.200 -0.030 0.000 0.911 93 S CB -0.239 62.951 63.200 -0.016 0.000 0.805 93 S HN 0.233 nan 8.310 nan 0.000 0.501 94 S N 2.202 117.907 115.700 0.009 0.000 2.549 94 S HA 0.221 4.697 4.470 0.011 0.000 0.286 94 S C 0.821 175.448 174.600 0.045 0.000 1.314 94 S CA -0.362 57.874 58.200 0.060 0.000 1.062 94 S CB 0.958 64.212 63.200 0.089 0.000 0.865 94 S HN 0.410 nan 8.310 nan 0.000 0.498 95 K N 1.151 121.610 120.400 0.097 0.000 2.400 95 K HA 0.132 4.458 4.320 0.011 0.000 0.194 95 K C -0.159 176.569 176.600 0.212 0.000 1.033 95 K CA 0.439 56.747 56.287 0.035 0.000 1.021 95 K CB 0.245 32.771 32.500 0.044 0.000 0.808 95 K HN 0.643 nan 8.250 nan 0.000 0.505 96 F N 1.650 121.682 119.950 0.136 0.000 2.500 96 F HA 0.320 4.854 4.527 0.011 0.000 0.349 96 F C -0.999 174.911 175.800 0.183 0.000 1.127 96 F CA -0.932 57.202 58.000 0.223 0.000 0.998 96 F CB 0.769 39.905 39.000 0.226 0.000 1.237 96 F HN -0.329 nan 8.300 nan 0.000 0.439 97 R N 7.456 127.901 120.500 -0.091 0.000 2.407 97 R HA 0.327 4.674 4.340 0.011 0.000 0.298 97 R C -2.794 173.525 176.300 0.031 0.000 1.166 97 R CA -1.829 54.253 56.100 -0.030 0.000 1.006 97 R CB 1.221 31.603 30.300 0.137 0.000 1.145 97 R HN 0.360 nan 8.270 nan 0.000 0.538 98 P HA 0.071 nan 4.420 nan 0.000 0.274 98 P C -1.226 176.247 177.300 0.288 0.000 1.246 98 P CA -0.020 63.020 63.100 -0.101 0.000 0.795 98 P CB 0.617 32.118 31.700 -0.332 0.000 1.006 99 Y N -2.540 117.793 120.300 0.054 0.000 2.638 99 Y HA 0.724 5.280 4.550 0.011 0.000 0.335 99 Y C -1.706 174.208 175.900 0.023 0.000 1.155 99 Y CA -1.341 56.763 58.100 0.006 0.000 1.046 99 Y CB 0.610 38.664 38.460 -0.677 0.000 1.303 99 Y HN 0.136 nan 8.280 nan 0.000 0.460 100 V N 0.764 120.813 119.914 0.225 0.000 2.925 100 V HA 0.968 5.095 4.120 0.011 0.000 0.311 100 V C -0.199 175.943 176.094 0.080 0.000 1.104 100 V CA -0.203 62.160 62.300 0.105 0.000 0.954 100 V CB 1.837 33.768 31.823 0.180 0.000 1.022 100 V HN 1.298 nan 8.190 nan 0.000 0.427 101 G N 1.142 109.944 108.800 0.003 0.000 2.690 101 G HA2 0.881 4.847 3.960 0.011 0.000 0.293 101 G HA3 0.881 4.847 3.960 0.011 0.000 0.293 101 G C -1.446 173.453 174.900 -0.002 0.000 1.399 101 G CA -0.155 44.944 45.100 -0.001 0.000 0.890 101 G HN 1.211 nan 8.290 nan 0.000 0.485 102 A N -0.721 122.121 122.820 0.036 0.000 2.515 102 A HA 1.039 5.365 4.320 0.011 0.000 0.298 102 A C 0.152 177.787 177.584 0.084 0.000 1.059 102 A CA 0.153 52.224 52.037 0.056 0.000 0.698 102 A CB 1.900 20.933 19.000 0.054 0.000 1.289 102 A HN 2.274 nan 8.150 nan 0.000 0.404 103 G N -0.089 108.775 108.800 0.107 0.000 2.500 103 G HA2 0.528 4.494 3.960 0.011 0.000 0.299 103 G HA3 0.528 4.494 3.960 0.011 0.000 0.299 103 G C -1.709 173.279 174.900 0.148 0.000 1.242 103 G CA 0.021 45.200 45.100 0.133 0.000 0.859 103 G HN 1.334 nan 8.290 nan 0.000 0.481 104 I N 1.428 122.103 120.570 0.174 0.000 2.509 104 I HA 0.545 4.721 4.170 0.011 0.000 0.293 104 I C -1.493 174.740 176.117 0.194 0.000 1.020 104 I CA -0.902 60.519 61.300 0.202 0.000 1.088 104 I CB 1.692 39.846 38.000 0.256 0.000 1.267 104 I HN 0.595 nan 8.210 nan 0.000 0.430 105 N N 6.460 125.258 118.700 0.164 0.000 2.319 105 N HA 0.308 5.055 4.740 0.011 0.000 0.305 105 N C -2.211 173.302 175.510 0.004 0.000 1.103 105 N CA -0.221 52.873 53.050 0.073 0.000 0.815 105 N CB 2.254 40.743 38.487 0.004 0.000 1.288 105 N HN 0.624 nan 8.380 nan 0.000 0.493 106 Y N 1.275 121.406 120.300 -0.281 0.000 2.373 106 Y HA 0.353 4.910 4.550 0.011 0.000 0.336 106 Y C -1.082 174.586 175.900 -0.387 0.000 0.979 106 Y CA -0.509 57.238 58.100 -0.589 0.000 1.080 106 Y CB 1.603 39.472 38.460 -0.985 0.000 1.190 106 Y HN 0.464 nan 8.280 nan 0.000 0.446 107 T N 4.947 118.842 114.554 -1.098 0.000 2.841 107 T HA 0.621 4.977 4.350 0.011 0.000 0.285 107 T C -1.195 172.915 174.700 -0.983 0.000 0.991 107 T CA -0.298 61.280 62.100 -0.869 0.000 0.966 107 T CB 0.659 69.118 68.868 -0.682 0.000 0.962 107 T HN 0.701 nan 8.240 nan 0.000 0.438 108 T N 5.399 119.556 114.554 -0.661 0.000 2.807 108 T HA 0.597 4.954 4.350 0.011 0.000 0.279 108 T C -0.846 173.771 174.700 -0.140 0.000 0.993 108 T CA -0.339 61.588 62.100 -0.288 0.000 0.970 108 T CB 0.428 69.302 68.868 0.012 0.000 0.950 108 T HN 0.479 nan 8.240 nan 0.000 0.441 109 F N 3.895 123.919 119.950 0.124 0.000 2.404 109 F HA 0.724 5.258 4.527 0.012 0.000 0.339 109 F C 0.011 175.947 175.800 0.227 0.000 1.105 109 F CA -1.082 56.985 58.000 0.113 0.000 1.087 109 F CB 0.816 39.842 39.000 0.043 0.000 1.143 109 F HN 0.588 nan 8.300 nan 0.000 0.491 110 F N -0.728 119.378 119.950 0.260 0.000 2.693 110 F HA 0.538 5.070 4.527 0.009 0.000 0.309 110 F C -0.658 175.254 175.800 0.186 0.000 1.129 110 F CA -1.882 56.218 58.000 0.167 0.000 0.948 110 F CB 1.080 40.132 39.000 0.085 0.000 1.315 110 F HN 0.394 nan 8.300 nan 0.000 0.447 111 D N 1.409 121.984 120.400 0.291 0.000 2.848 111 D HA -0.187 4.460 4.640 0.011 0.000 0.245 111 D C -1.450 174.982 176.300 0.220 0.000 1.122 111 D CA 0.586 54.715 54.000 0.215 0.000 0.769 111 D CB -0.881 39.980 40.800 0.101 0.000 1.025 111 D HN 0.726 nan 8.370 nan 0.000 0.423 112 N N 0.579 119.345 118.700 0.110 0.000 2.392 112 N HA 0.721 5.468 4.740 0.011 0.000 0.283 112 N C 0.270 175.732 175.510 -0.081 0.000 1.003 112 N CA 0.070 53.115 53.050 -0.009 0.000 0.892 112 N CB 1.934 40.397 38.487 -0.041 0.000 1.193 112 N HN 0.339 nan 8.380 nan 0.000 0.487 113 G N 0.840 109.545 108.800 -0.157 0.000 2.720 113 G HA2 0.561 4.527 3.960 0.011 0.000 0.295 113 G HA3 0.561 4.527 3.960 0.011 0.000 0.295 113 G C -1.399 173.372 174.900 -0.214 0.000 1.437 113 G CA -0.597 44.412 45.100 -0.152 0.000 0.886 113 G HN 0.285 nan 8.290 nan 0.000 0.509 114 F N 0.964 120.920 119.950 0.010 0.000 2.382 114 F HA 0.320 4.854 4.527 0.011 0.000 0.331 114 F C 1.222 177.030 175.800 0.013 0.000 1.121 114 F CA -0.572 57.425 58.000 -0.006 0.000 1.183 114 F CB 1.394 40.384 39.000 -0.017 0.000 1.207 114 F HN 0.638 nan 8.300 nan 0.000 0.555 115 N N 0.120 118.949 118.700 0.215 0.000 2.374 115 N HA 0.070 4.817 4.740 0.011 0.000 0.284 115 N C 0.350 175.943 175.510 0.139 0.000 1.280 115 N CA -0.371 52.762 53.050 0.138 0.000 0.963 115 N CB 0.179 38.729 38.487 0.105 0.000 1.141 115 N HN 0.444 nan 8.380 nan 0.000 0.565 116 D N -1.668 118.799 120.400 0.113 0.000 2.123 116 D HA -0.186 4.460 4.640 0.011 0.000 0.196 116 D C 1.465 177.842 176.300 0.127 0.000 0.992 116 D CA 1.545 55.607 54.000 0.103 0.000 0.833 116 D CB -0.439 40.415 40.800 0.090 0.000 0.954 116 D HN 0.584 nan 8.370 nan 0.000 0.455 117 H N 0.283 119.368 119.070 0.025 0.000 2.353 117 H HA -0.022 4.542 4.556 0.013 0.000 0.300 117 H C 2.152 177.477 175.328 -0.004 0.000 1.090 117 H CA 1.810 57.865 56.048 0.010 0.000 1.327 117 H CB -0.535 29.235 29.762 0.013 0.000 1.383 117 H HN 0.167 nan 8.280 nan 0.000 0.508 118 G N 0.312 109.163 108.800 0.086 0.000 2.421 118 G HA2 -0.253 3.713 3.960 0.011 0.000 0.216 118 G HA3 -0.253 3.713 3.960 0.011 0.000 0.216 118 G C 1.597 176.404 174.900 -0.155 0.000 1.171 118 G CA 0.837 45.910 45.100 -0.045 0.000 0.775 118 G HN 0.373 nan 8.290 nan 0.000 0.543 119 K N 0.253 120.629 120.400 -0.040 0.000 2.057 119 K HA -0.054 4.273 4.320 0.011 0.000 0.207 119 K C 2.376 178.930 176.600 -0.076 0.000 1.049 119 K CA 1.280 57.537 56.287 -0.050 0.000 0.931 119 K CB -0.145 32.367 32.500 0.020 0.000 0.714 119 K HN 0.243 nan 8.250 nan 0.000 0.440 120 E N 0.494 120.650 120.200 -0.074 0.000 2.209 120 E HA -0.153 4.203 4.350 0.011 0.000 0.196 120 E C 1.531 178.049 176.600 -0.136 0.000 0.993 120 E CA 1.128 57.472 56.400 -0.094 0.000 0.819 120 E CB 0.023 29.662 29.700 -0.103 0.000 0.745 120 E HN 0.361 nan 8.360 nan 0.000 0.477 121 A N -0.894 121.817 122.820 -0.180 0.000 2.251 121 A HA 0.356 4.683 4.320 0.011 0.000 0.209 121 A C 1.571 179.066 177.584 -0.148 0.000 1.187 121 A CA 0.728 52.659 52.037 -0.176 0.000 0.823 121 A CB -0.068 18.806 19.000 -0.209 0.000 0.846 121 A HN 0.303 nan 8.150 nan 0.000 0.486 122 G N -1.257 107.457 108.800 -0.143 0.000 2.134 122 G HA2 -0.158 3.808 3.960 0.011 0.000 0.209 122 G HA3 -0.158 3.808 3.960 0.011 0.000 0.209 122 G C -0.088 174.713 174.900 -0.166 0.000 0.993 122 G CA 0.055 45.084 45.100 -0.119 0.000 0.669 122 G HN 0.386 nan 8.290 nan 0.000 0.519 123 L N 1.436 122.472 121.223 -0.311 0.000 2.307 123 L HA 0.774 5.120 4.340 0.011 0.000 0.282 123 L C 0.761 177.432 176.870 -0.330 0.000 1.051 123 L CA 0.078 54.566 54.840 -0.586 0.000 0.804 123 L CB 1.782 42.955 42.059 -1.477 0.000 1.197 123 L HN 0.569 nan 8.230 nan 0.000 0.431 124 S N -0.328 115.341 115.700 -0.051 0.000 2.661 124 S HA 0.394 4.870 4.470 0.011 0.000 0.268 124 S C -1.219 173.610 174.600 0.381 0.000 1.162 124 S CA -0.978 57.372 58.200 0.251 0.000 0.817 124 S CB 1.511 64.784 63.200 0.121 0.000 1.141 124 S HN 0.629 nan 8.310 nan 0.000 0.477 125 D N 0.445 121.013 120.400 0.281 0.000 2.803 125 D HA -0.103 4.544 4.640 0.011 0.000 0.233 125 D C -0.638 175.819 176.300 0.263 0.000 1.182 125 D CA 0.825 54.952 54.000 0.211 0.000 0.726 125 D CB -0.964 39.919 40.800 0.139 0.000 0.987 125 D HN 0.602 nan 8.370 nan 0.000 0.412 126 L N 0.748 122.098 121.223 0.213 0.000 2.325 126 L HA 0.675 5.021 4.340 0.011 0.000 0.279 126 L C 0.139 177.023 176.870 0.023 0.000 1.054 126 L CA -0.011 54.879 54.840 0.084 0.000 0.804 126 L CB 1.560 43.345 42.059 -0.456 0.000 1.200 126 L HN 0.376 nan 8.230 nan 0.000 0.436 127 S N 4.093 119.815 115.700 0.037 0.000 2.586 127 S HA 0.595 5.071 4.470 0.011 0.000 0.277 127 S C -1.709 172.902 174.600 0.019 0.000 1.131 127 S CA -0.902 57.323 58.200 0.042 0.000 0.848 127 S CB 1.467 64.716 63.200 0.083 0.000 1.091 127 S HN 0.381 nan 8.310 nan 0.000 0.453 128 L N 2.013 123.231 121.223 -0.009 0.000 2.362 128 L HA 0.663 5.009 4.340 0.011 0.000 0.271 128 L C 0.078 176.974 176.870 0.044 0.000 1.002 128 L CA -0.535 54.236 54.840 -0.115 0.000 0.818 128 L CB 1.714 43.426 42.059 -0.577 0.000 1.298 128 L HN 0.881 nan 8.230 nan 0.000 0.420 129 K N 1.054 121.488 120.400 0.057 0.000 2.118 129 K HA 0.243 4.570 4.320 0.011 0.000 0.264 129 K C -0.608 176.115 176.600 0.206 0.000 1.000 129 K CA -0.709 55.663 56.287 0.142 0.000 0.929 129 K CB 0.724 33.297 32.500 0.123 0.000 1.021 129 K HN 0.583 nan 8.250 nan 0.000 0.463 130 D N 0.842 121.373 120.400 0.219 0.000 2.364 130 D HA -0.040 4.607 4.640 0.011 0.000 0.236 130 D C -0.284 176.103 176.300 0.144 0.000 1.221 130 D CA 0.534 54.624 54.000 0.151 0.000 0.891 130 D CB 1.037 41.965 40.800 0.212 0.000 1.190 130 D HN 0.347 nan 8.370 nan 0.000 0.449 131 S N -0.384 115.287 115.700 -0.048 0.000 2.540 131 S HA 0.534 5.011 4.470 0.011 0.000 0.275 131 S C -2.044 172.524 174.600 -0.053 0.000 1.123 131 S CA -0.825 57.406 58.200 0.051 0.000 0.907 131 S CB 0.610 63.842 63.200 0.053 0.000 1.081 131 S HN 0.402 nan 8.310 nan 0.000 0.476 132 W N 1.610 122.965 121.300 0.092 0.000 2.761 132 W HA 0.789 5.455 4.660 0.010 0.000 0.340 132 W C 0.410 176.964 176.519 0.059 0.000 1.072 132 W CA -0.189 57.231 57.345 0.124 0.000 1.215 132 W CB 2.209 31.761 29.460 0.154 0.000 1.420 132 W HN 1.037 nan 8.180 nan 0.000 0.519 133 G N 0.036 109.003 108.800 0.279 0.000 2.489 133 G HA2 0.571 4.538 3.960 0.011 0.000 0.291 133 G HA3 0.571 4.538 3.960 0.011 0.000 0.291 133 G C -1.422 173.556 174.900 0.129 0.000 1.487 133 G CA -0.538 44.658 45.100 0.159 0.000 0.795 133 G HN 0.712 nan 8.290 nan 0.000 0.513 134 A N -0.643 122.237 122.820 0.101 0.000 2.448 134 A HA 0.795 5.121 4.320 0.011 0.000 0.239 134 A C 0.735 178.369 177.584 0.084 0.000 1.080 134 A CA 0.968 53.063 52.037 0.097 0.000 0.779 134 A CB 0.465 19.516 19.000 0.085 0.000 1.026 134 A HN 2.478 nan 8.150 nan 0.000 0.499 135 A N 0.180 123.064 122.820 0.105 0.000 2.520 135 A HA 0.765 5.092 4.320 0.011 0.000 0.298 135 A C -0.113 177.545 177.584 0.123 0.000 1.051 135 A CA 0.102 52.211 52.037 0.120 0.000 0.690 135 A CB 1.386 20.488 19.000 0.170 0.000 1.281 135 A HN 2.086 nan 8.150 nan 0.000 0.402 136 G N 0.095 108.971 108.800 0.127 0.000 2.533 136 G HA2 0.717 4.684 3.960 0.011 0.000 0.304 136 G HA3 0.717 4.684 3.960 0.011 0.000 0.304 136 G C -1.058 173.845 174.900 0.005 0.000 1.263 136 G CA -0.417 44.724 45.100 0.069 0.000 0.964 136 G HN 1.273 nan 8.290 nan 0.000 0.479 137 Q N -1.532 118.196 119.800 -0.120 0.000 2.426 137 Q HA 0.649 4.995 4.340 0.011 0.000 0.278 137 Q C -1.584 174.252 176.000 -0.272 0.000 1.007 137 Q CA -1.114 54.490 55.803 -0.332 0.000 0.850 137 Q CB 2.401 30.633 28.738 -0.844 0.000 1.427 137 Q HN 1.139 nan 8.270 nan 0.000 0.391 138 V N -1.746 117.971 119.914 -0.328 0.000 2.760 138 V HA 1.015 5.142 4.120 0.011 0.000 0.309 138 V C -0.330 175.434 176.094 -0.549 0.000 1.077 138 V CA 0.325 62.414 62.300 -0.352 0.000 0.910 138 V CB 1.162 32.877 31.823 -0.181 0.000 1.008 138 V HN 1.126 nan 8.190 nan 0.000 0.424 139 G N 1.787 109.999 108.800 -0.979 0.000 2.663 139 G HA2 0.853 4.820 3.960 0.011 0.000 0.299 139 G HA3 0.853 4.820 3.960 0.011 0.000 0.299 139 G C -1.194 173.220 174.900 -0.810 0.000 1.372 139 G CA -0.160 44.365 45.100 -0.959 0.000 0.781 139 G HN 2.020 nan 8.290 nan 0.000 0.491 140 V N -2.299 117.490 119.914 -0.210 0.000 2.808 140 V HA 0.774 4.901 4.120 0.011 0.000 0.308 140 V C -1.902 174.399 176.094 0.345 0.000 1.099 140 V CA -1.075 61.269 62.300 0.073 0.000 0.920 140 V CB 2.083 33.945 31.823 0.064 0.000 1.014 140 V HN 0.531 nan 8.190 nan 0.000 0.425 141 D N 2.649 123.271 120.400 0.370 0.000 2.375 141 D HA 0.452 5.098 4.640 0.011 0.000 0.247 141 D C -1.569 174.908 176.300 0.295 0.000 1.061 141 D CA -0.030 54.159 54.000 0.315 0.000 0.834 141 D CB 2.196 43.123 40.800 0.210 0.000 1.247 141 D HN 0.789 nan 8.370 nan 0.000 0.489 142 Y N 2.934 123.343 120.300 0.182 0.000 2.402 142 Y HA 0.404 4.961 4.550 0.011 0.000 0.332 142 Y C -1.046 174.918 175.900 0.108 0.000 0.960 142 Y CA -0.876 57.343 58.100 0.199 0.000 1.228 142 Y CB 0.472 39.061 38.460 0.215 0.000 1.120 142 Y HN 0.242 nan 8.280 nan 0.000 0.491 143 L N 8.508 129.494 121.223 -0.395 0.000 2.385 143 L HA 0.206 4.553 4.340 0.011 0.000 0.285 143 L C 1.180 177.714 176.870 -0.560 0.000 1.125 143 L CA 0.303 54.909 54.840 -0.391 0.000 0.890 143 L CB 0.195 42.093 42.059 -0.269 0.000 1.251 143 L HN 0.776 nan 8.230 nan 0.000 0.445 144 I N 1.750 122.060 120.570 -0.433 0.000 2.202 144 I HA -0.148 4.029 4.170 0.011 0.000 0.242 144 I C 0.940 176.982 176.117 -0.125 0.000 1.091 144 I CA 1.356 62.490 61.300 -0.277 0.000 1.368 144 I CB 0.050 38.033 38.000 -0.029 0.000 1.058 144 I HN 0.714 nan 8.210 nan 0.000 0.410 145 N N -1.433 117.228 118.700 -0.066 0.000 3.229 145 N HA 0.290 5.036 4.740 0.011 0.000 0.315 145 N C 0.240 175.694 175.510 -0.094 0.000 1.520 145 N CA -0.797 52.228 53.050 -0.043 0.000 0.769 145 N CB 1.175 39.691 38.487 0.049 0.000 1.766 145 N HN -0.148 nan 8.380 nan 0.000 0.618 146 R N 0.187 120.626 120.500 -0.102 0.000 2.323 146 R HA 0.025 4.371 4.340 0.011 0.000 0.198 146 R C -0.291 175.927 176.300 -0.137 0.000 0.988 146 R CA 1.200 57.219 56.100 -0.134 0.000 1.041 146 R CB 0.096 30.264 30.300 -0.221 0.000 0.926 146 R HN 0.501 nan 8.270 nan 0.000 0.476 147 D N -1.720 118.544 120.400 -0.226 0.000 2.597 147 D HA 0.040 4.686 4.640 0.011 0.000 0.261 147 D C -0.296 175.512 176.300 -0.819 0.000 1.023 147 D CA 0.646 54.287 54.000 -0.598 0.000 0.927 147 D CB 0.190 40.691 40.800 -0.498 0.000 1.168 147 D HN 0.021 nan 8.370 nan 0.000 0.491 148 W N 1.315 122.468 121.300 -0.244 0.000 2.820 148 W HA 0.619 5.286 4.660 0.011 0.000 0.350 148 W C -0.374 176.062 176.519 -0.138 0.000 1.116 148 W CA -0.837 56.422 57.345 -0.143 0.000 1.146 148 W CB 1.484 30.929 29.460 -0.026 0.000 1.433 148 W HN -0.282 nan 8.180 nan 0.000 0.561 149 L N -0.310 121.055 121.223 0.236 0.000 2.775 149 L HA 0.818 5.164 4.340 0.011 0.000 0.263 149 L C -1.849 175.158 176.870 0.230 0.000 1.017 149 L CA -1.087 53.828 54.840 0.125 0.000 0.891 149 L CB 0.700 42.742 42.059 -0.028 0.000 1.482 149 L HN 0.325 nan 8.230 nan 0.000 0.410 150 V N 1.704 121.771 119.914 0.255 0.000 2.815 150 V HA 0.694 4.821 4.120 0.011 0.000 0.314 150 V C -0.451 175.822 176.094 0.297 0.000 1.064 150 V CA -0.347 62.117 62.300 0.274 0.000 0.952 150 V CB 2.148 34.131 31.823 0.266 0.000 1.020 150 V HN 1.046 nan 8.190 nan 0.000 0.439 151 N N 2.596 121.481 118.700 0.309 0.000 2.329 151 N HA 0.701 5.447 4.740 0.011 0.000 0.282 151 N C -1.354 174.387 175.510 0.385 0.000 1.198 151 N CA -0.614 52.645 53.050 0.348 0.000 0.790 151 N CB 2.076 40.778 38.487 0.360 0.000 1.579 151 N HN 0.630 nan 8.380 nan 0.000 0.475 152 M N 1.257 121.073 119.600 0.360 0.000 2.591 152 M HA 0.509 4.995 4.480 0.011 0.000 0.306 152 M C -1.308 175.126 176.300 0.223 0.000 1.190 152 M CA -0.777 54.732 55.300 0.348 0.000 0.889 152 M CB 2.127 34.920 32.600 0.321 0.000 1.728 152 M HN 0.589 nan 8.290 nan 0.000 0.458 153 S N 1.362 117.162 115.700 0.167 0.000 2.563 153 S HA 0.625 5.102 4.470 0.011 0.000 0.279 153 S C -1.965 172.715 174.600 0.133 0.000 1.155 153 S CA -0.617 57.661 58.200 0.129 0.000 0.928 153 S CB 1.581 65.019 63.200 0.396 0.000 1.107 153 S HN 0.449 nan 8.310 nan 0.000 0.462 154 V N 4.822 124.729 119.914 -0.013 0.000 2.444 154 V HA 0.631 4.757 4.120 0.011 0.000 0.294 154 V C -1.235 174.896 176.094 0.062 0.000 1.022 154 V CA -0.405 61.873 62.300 -0.035 0.000 0.850 154 V CB 1.232 33.004 31.823 -0.085 0.000 0.992 154 V HN 0.851 nan 8.190 nan 0.000 0.426 155 W N 3.920 125.165 121.300 -0.093 0.000 2.666 155 W HA 0.659 5.326 4.660 0.012 0.000 0.334 155 W C -0.755 175.765 176.519 0.001 0.000 1.051 155 W CA -1.005 56.333 57.345 -0.011 0.000 1.224 155 W CB 1.152 30.587 29.460 -0.041 0.000 1.405 155 W HN 0.505 nan 8.180 nan 0.000 0.513 156 Y N 3.068 123.404 120.300 0.059 0.000 2.393 156 Y HA 0.745 5.302 4.550 0.011 0.000 0.341 156 Y C -0.586 175.222 175.900 -0.154 0.000 0.988 156 Y CA -1.545 56.378 58.100 -0.295 0.000 1.078 156 Y CB 1.359 39.481 38.460 -0.563 0.000 1.203 156 Y HN 0.374 nan 8.280 nan 0.000 0.453 157 M N 4.605 123.640 119.600 -0.942 0.000 2.324 157 M HA 0.235 4.721 4.480 0.011 0.000 0.288 157 M C -1.720 174.259 176.300 -0.535 0.000 1.097 157 M CA -0.838 54.166 55.300 -0.493 0.000 0.928 157 M CB 1.982 34.403 32.600 -0.298 0.000 1.648 157 M HN 0.496 nan 8.290 nan 0.000 0.460 158 D N 4.040 124.297 120.400 -0.239 0.000 2.402 158 D HA 0.358 5.005 4.640 0.011 0.000 0.235 158 D C -0.642 175.591 176.300 -0.112 0.000 1.226 158 D CA 0.457 54.377 54.000 -0.132 0.000 0.918 158 D CB 0.251 41.047 40.800 -0.007 0.000 1.043 158 D HN 0.415 nan 8.370 nan 0.000 0.506 159 I N 2.303 122.784 120.570 -0.148 0.000 2.502 159 I HA 0.195 4.372 4.170 0.011 0.000 0.276 159 I C -0.370 175.721 176.117 -0.043 0.000 1.057 159 I CA -0.654 60.584 61.300 -0.104 0.000 1.163 159 I CB 1.051 38.941 38.000 -0.182 0.000 1.288 159 I HN -0.045 nan 8.210 nan 0.000 0.479 160 D N 3.482 123.883 120.400 0.000 0.000 2.217 160 D HA 0.593 5.239 4.640 0.011 0.000 0.243 160 D C -0.043 176.277 176.300 0.032 0.000 1.054 160 D CA 0.048 54.055 54.000 0.012 0.000 0.838 160 D CB 2.296 43.108 40.800 0.020 0.000 1.162 160 D HN 0.324 nan 8.370 nan 0.000 0.472 161 T N -0.060 114.494 114.554 -0.001 0.000 2.654 161 T HA 0.763 5.120 4.350 0.011 0.000 0.289 161 T C -1.541 173.138 174.700 -0.034 0.000 1.062 161 T CA -0.536 61.555 62.100 -0.014 0.000 1.041 161 T CB 1.333 70.141 68.868 -0.100 0.000 1.417 161 T HN 0.370 nan 8.240 nan 0.000 0.510 162 T N 0.012 114.546 114.554 -0.034 0.000 2.991 162 T HA 0.788 5.145 4.350 0.011 0.000 0.303 162 T C -0.538 174.163 174.700 0.002 0.000 1.015 162 T CA -0.670 61.431 62.100 0.001 0.000 1.007 162 T CB 1.277 70.174 68.868 0.048 0.000 1.034 162 T HN 0.859 nan 8.240 nan 0.000 0.446 163 A N 3.657 126.496 122.820 0.031 0.000 2.331 163 A HA 0.708 5.035 4.320 0.011 0.000 0.283 163 A C -0.063 177.621 177.584 0.167 0.000 1.142 163 A CA -0.829 51.260 52.037 0.086 0.000 0.812 163 A CB 0.232 19.314 19.000 0.136 0.000 1.074 163 A HN 0.827 nan 8.150 nan 0.000 0.497 164 N N 1.267 120.054 118.700 0.144 0.000 2.314 164 N HA 0.659 5.406 4.740 0.011 0.000 0.294 164 N C -1.264 174.332 175.510 0.144 0.000 1.029 164 N CA 0.029 53.071 53.050 -0.014 0.000 0.845 164 N CB 1.848 40.322 38.487 -0.023 0.000 1.321 164 N HN 0.736 nan 8.380 nan 0.000 0.481 165 Y N -1.510 118.766 120.300 -0.041 0.000 2.774 165 Y HA 0.465 5.017 4.550 0.003 0.000 0.346 165 Y C -1.578 174.323 175.900 0.002 0.000 1.222 165 Y CA -1.224 56.931 58.100 0.091 0.000 1.088 165 Y CB 1.021 39.696 38.460 0.357 0.000 1.354 165 Y HN 0.098 nan 8.280 nan 0.000 0.455 166 K N 1.828 122.297 120.400 0.115 0.000 2.156 166 K HA 0.608 4.934 4.320 0.011 0.000 0.254 166 K C -1.542 175.108 176.600 0.084 0.000 0.950 166 K CA -0.945 55.328 56.287 -0.023 0.000 0.849 166 K CB 2.473 34.970 32.500 -0.006 0.000 1.100 166 K HN 0.749 nan 8.250 nan 0.000 0.434 167 L N 2.783 124.013 121.223 0.011 0.000 2.335 167 L HA 0.210 4.556 4.340 0.011 0.000 0.268 167 L C 0.750 177.608 176.870 -0.020 0.000 1.037 167 L CA 0.380 55.234 54.840 0.024 0.000 0.895 167 L CB 0.208 42.301 42.059 0.057 0.000 1.266 167 L HN 1.078 nan 8.230 nan 0.000 0.439 168 G N 2.850 111.631 108.800 -0.032 0.000 2.542 168 G HA2 -0.412 3.554 3.960 0.011 0.000 0.251 168 G HA3 -0.412 3.554 3.960 0.011 0.000 0.251 168 G C 0.664 175.551 174.900 -0.021 0.000 1.016 168 G CA 0.860 45.943 45.100 -0.029 0.000 0.646 168 G HN 0.804 nan 8.290 nan 0.000 0.553 169 G N -1.548 107.237 108.800 -0.025 0.000 2.478 169 G HA2 0.635 4.602 3.960 0.011 0.000 0.211 169 G HA3 0.635 4.602 3.960 0.011 0.000 0.211 169 G C 0.844 175.721 174.900 -0.038 0.000 1.726 169 G CA 1.788 46.872 45.100 -0.027 0.000 0.725 169 G HN 1.687 nan 8.290 nan 0.000 0.654 170 A N -1.293 121.488 122.820 -0.065 0.000 2.431 170 A HA 0.330 4.656 4.320 0.011 0.000 0.221 170 A C 0.529 178.003 177.584 -0.184 0.000 1.291 170 A CA 0.001 51.978 52.037 -0.099 0.000 1.135 170 A CB -0.132 18.833 19.000 -0.057 0.000 1.095 170 A HN 0.204 nan 8.150 nan 0.000 0.461 171 Q N 1.958 121.639 119.800 -0.198 0.000 2.546 171 Q HA -0.021 4.325 4.340 0.011 0.000 0.237 171 Q C 0.284 175.894 176.000 -0.650 0.000 1.333 171 Q CA 0.537 56.175 55.803 -0.276 0.000 0.877 171 Q CB -0.086 28.554 28.738 -0.164 0.000 1.629 171 Q HN 0.786 nan 8.270 nan 0.000 0.549 172 Q N 1.961 121.352 119.800 -0.681 0.000 2.225 172 Q HA 0.143 4.490 4.340 0.011 0.000 0.259 172 Q C -0.831 174.410 176.000 -1.265 0.000 0.872 172 Q CA -0.164 55.016 55.803 -1.038 0.000 1.042 172 Q CB 0.503 28.772 28.738 -0.781 0.000 1.142 172 Q HN 0.367 nan 8.270 nan 0.000 0.463 173 H N 0.836 119.723 119.070 -0.305 0.000 3.181 173 H HA 0.433 4.998 4.556 0.015 0.000 0.331 173 H C -1.419 173.874 175.328 -0.060 0.000 0.988 173 H CA -0.511 55.462 56.048 -0.126 0.000 1.449 173 H CB 1.449 31.159 29.762 -0.087 0.000 1.749 173 H HN 0.217 nan 8.280 nan 0.000 0.501 174 D N 1.069 121.526 120.400 0.094 0.000 2.661 174 D HA 0.234 4.881 4.640 0.011 0.000 0.228 174 D C -0.307 175.995 176.300 0.003 0.000 1.183 174 D CA -0.532 53.492 54.000 0.041 0.000 0.844 174 D CB 2.413 43.238 40.800 0.042 0.000 1.555 174 D HN 0.198 nan 8.370 nan 0.000 0.453 175 S N 0.505 116.176 115.700 -0.047 0.000 2.452 175 S HA 0.433 4.909 4.470 0.011 0.000 0.284 175 S C 0.007 174.553 174.600 -0.090 0.000 1.171 175 S CA -0.632 57.538 58.200 -0.050 0.000 1.064 175 S CB 0.911 64.088 63.200 -0.038 0.000 0.967 175 S HN 0.160 nan 8.310 nan 0.000 0.484 176 V N 5.120 124.997 119.914 -0.061 0.000 2.435 176 V HA 0.477 4.603 4.120 0.011 0.000 0.290 176 V C 0.075 176.160 176.094 -0.014 0.000 1.030 176 V CA -0.691 61.595 62.300 -0.023 0.000 0.881 176 V CB 1.403 33.215 31.823 -0.018 0.000 0.983 176 V HN 0.718 nan 8.190 nan 0.000 0.445 177 R N 3.858 124.370 120.500 0.021 0.000 2.371 177 R HA 0.458 4.804 4.340 0.011 0.000 0.312 177 R C -0.148 176.151 176.300 -0.001 0.000 0.980 177 R CA -0.574 55.528 56.100 0.004 0.000 0.867 177 R CB 1.457 31.764 30.300 0.012 0.000 1.163 177 R HN 0.557 nan 8.270 nan 0.000 0.492 178 L N 0.946 122.138 121.223 -0.052 0.000 2.145 178 L HA 0.032 4.378 4.340 0.011 0.000 0.201 178 L C 0.202 176.990 176.870 -0.136 0.000 1.075 178 L CA 0.830 55.608 54.840 -0.105 0.000 0.773 178 L CB -0.022 41.934 42.059 -0.172 0.000 0.936 178 L HN 0.589 nan 8.230 nan 0.000 0.451 179 D N 0.030 120.316 120.400 -0.190 0.000 2.779 179 D HA -0.148 4.499 4.640 0.011 0.000 0.223 179 D C -2.195 173.850 176.300 -0.425 0.000 1.227 179 D CA 0.465 54.273 54.000 -0.320 0.000 0.653 179 D CB -1.037 39.687 40.800 -0.127 0.000 0.973 179 D HN 0.260 nan 8.370 nan 0.000 0.402 180 P HA 0.281 nan 4.420 nan 0.000 0.279 180 P C -0.229 176.829 177.300 -0.404 0.000 1.252 180 P CA -0.606 62.320 63.100 -0.290 0.000 0.811 180 P CB 0.762 32.332 31.700 -0.216 0.000 1.035 181 W N 0.507 121.765 121.300 -0.072 0.000 2.496 181 W HA 0.466 5.133 4.660 0.011 0.000 0.327 181 W C -0.566 175.853 176.519 -0.167 0.000 1.086 181 W CA -0.345 56.945 57.345 -0.091 0.000 1.222 181 W CB 1.505 30.955 29.460 -0.017 0.000 1.304 181 W HN 0.005 nan 8.180 nan 0.000 0.547 182 V N 3.657 123.550 119.914 -0.035 0.000 2.495 182 V HA 0.441 4.568 4.120 0.011 0.000 0.298 182 V C -0.880 175.118 176.094 -0.160 0.000 1.031 182 V CA -1.100 61.161 62.300 -0.064 0.000 0.871 182 V CB 0.960 32.661 31.823 -0.204 0.000 0.988 182 V HN 0.237 nan 8.190 nan 0.000 0.432 183 F N 4.688 124.676 119.950 0.064 0.000 2.426 183 F HA 0.693 5.226 4.527 0.010 0.000 0.348 183 F C 0.105 175.799 175.800 -0.177 0.000 1.124 183 F CA -0.420 57.551 58.000 -0.048 0.000 1.008 183 F CB 1.719 40.641 39.000 -0.130 0.000 1.139 183 F HN 0.356 nan 8.300 nan 0.000 0.452 184 M N 5.050 124.626 119.600 -0.041 0.000 2.321 184 M HA 0.594 5.081 4.480 0.011 0.000 0.315 184 M C -1.997 174.233 176.300 -0.118 0.000 1.052 184 M CA -0.297 54.979 55.300 -0.040 0.000 0.936 184 M CB 1.608 34.310 32.600 0.171 0.000 1.639 184 M HN 0.543 nan 8.290 nan 0.000 0.433 185 F N 2.902 122.983 119.950 0.219 0.000 2.518 185 F HA 0.680 5.214 4.527 0.011 0.000 0.323 185 F C 0.010 175.910 175.800 0.168 0.000 1.129 185 F CA -0.550 57.561 58.000 0.186 0.000 0.920 185 F CB 2.232 41.321 39.000 0.148 0.000 1.160 185 F HN 0.721 nan 8.300 nan 0.000 0.440 186 S N 2.082 118.005 115.700 0.372 0.000 2.672 186 S HA 0.926 5.402 4.470 0.011 0.000 0.271 186 S C -1.493 173.258 174.600 0.253 0.000 1.171 186 S CA -0.932 57.430 58.200 0.270 0.000 0.817 186 S CB 1.634 64.975 63.200 0.236 0.000 1.150 186 S HN 0.897 nan 8.310 nan 0.000 0.478 187 A N -0.365 122.597 122.820 0.236 0.000 2.374 187 A HA 0.976 5.303 4.320 0.011 0.000 0.317 187 A C 0.093 177.848 177.584 0.285 0.000 1.094 187 A CA -0.435 51.767 52.037 0.274 0.000 0.765 187 A CB 1.276 20.444 19.000 0.280 0.000 1.268 187 A HN 1.807 nan 8.150 nan 0.000 0.438 188 G N -0.670 108.311 108.800 0.302 0.000 2.612 188 G HA2 0.555 4.521 3.960 0.011 0.000 0.298 188 G HA3 0.555 4.521 3.960 0.011 0.000 0.298 188 G C -1.888 173.074 174.900 0.103 0.000 1.336 188 G CA -0.370 44.857 45.100 0.212 0.000 0.953 188 G HN 0.689 nan 8.290 nan 0.000 0.482 189 Y N 0.812 120.965 120.300 -0.245 0.000 2.468 189 Y HA 0.660 5.216 4.550 0.011 0.000 0.342 189 Y C 0.411 175.927 175.900 -0.639 0.000 1.021 189 Y CA -1.019 56.671 58.100 -0.683 0.000 1.079 189 Y CB 1.587 39.520 38.460 -0.879 0.000 1.226 189 Y HN 0.403 nan 8.280 nan 0.000 0.460 190 R N 4.726 124.518 120.500 -1.179 0.000 2.532 190 R HA 0.483 4.829 4.340 0.011 0.000 0.295 190 R C -1.912 173.807 176.300 -0.968 0.000 0.968 190 R CA -0.785 54.816 56.100 -0.831 0.000 0.916 190 R CB 1.456 31.371 30.300 -0.642 0.000 1.124 190 R HN 0.536 nan 8.270 nan 0.000 0.463 191 F N 1.478 121.280 119.950 -0.246 0.000 2.499 191 F HA 0.350 4.883 4.527 0.011 0.000 0.333 191 F C 0.317 176.032 175.800 -0.141 0.000 1.138 191 F CA -0.858 57.116 58.000 -0.044 0.000 0.945 191 F CB 1.227 40.350 39.000 0.205 0.000 1.181 191 F HN 0.469 nan 8.300 nan 0.000 0.435 192 H N 0.000 119.166 119.070 0.160 0.000 2.539 192 H HA 0.000 4.563 4.556 0.011 0.000 0.296 192 H CA 0.000 56.108 56.048 0.100 0.000 1.023 192 H CB 0.000 29.766 29.762 0.007 0.000 1.292 192 H HN 0.000 nan 8.280 nan 0.000 0.496